 vasp.5.3.5 31Mar14 (build Jun 18 2014 15:50:15) complex                         
 executed on           CrayXC_GCC date 2015.08.21  12:42:38
 running on   96 total cores
 distrk:  each k-point on   24 cores,    4 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   24 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Zn 06Sep2000                  

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default, NPAR=number of cores might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 


 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8

 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8

 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5

 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8

 POTCAR:    PAW_PBE Zn 06Sep2000                  
   VRHFIN =Zn: d10 p2                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1748.8345 eV,  128.5357 Ry                                         
                                                                                
   TITEL  = PAW_PBE Zn 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   65.390; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.400; RWIGS  =    1.270    wigner-seitz radius (au A)           
   ENMAX  =  276.723; ENMIN  =  207.542 eV                                      
   RCLOC  =    1.828    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  575.892                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.347    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.324    radius for radial grids                                 
   RDEPT  =    1.788    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -9524.6913   2.0000                                         
     2  0  0.50     -1158.1882   2.0000                                         
     2  1  1.50     -1003.8506   6.0000                                         
     3  0  0.50      -129.2194   2.0000                                         
     3  1  1.50       -83.3890   6.0000                                         
     3  2  2.50       -10.1410  10.0000                                         
     4  0  0.50        -5.9785   2.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2    -10.1410010     23  2.300                                             
     2    -11.5015836     23  2.300                                             
     0     -5.9785163     23  2.300                                             
     0      1.1858015     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     13.2444212     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18


 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 


 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You enforced a specific xc-type in the INCAR file,                     |
|      a different type was found on the POTCAR file                          |
|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE O 08Apr2002                   :
 energy of atom  1       EATOM= -432.3788
 kinetic energy error for atom=    0.0224 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  2       EATOM= -147.1560
 kinetic energy error for atom=    0.0076 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0020 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  4       EATOM= -264.5486
 kinetic energy error for atom=    0.0138 (will be added to EATOM!!)
  PAW_PBE Zn 06Sep2000                  :
 energy of atom  5       EATOM=-1748.8345
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)


 POSCAR: C3 H8 N2 O6 Zn                          
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =       14
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000



--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.329  0.424  0.179-  25 1.26  77 2.10
   2  0.671  0.576  0.679-  26 1.26  78 2.10
   3  0.829  0.076  0.179-  27 1.26  79 2.10
   4  0.171  0.924  0.679-  28 1.26  80 2.10
   5  0.135  0.234  0.178-  25 1.28  79 2.11
   6  0.865  0.766  0.678-  26 1.28  80 2.11
   7  0.635  0.266  0.178-  27 1.28  77 2.11
   8  0.365  0.734  0.678-  28 1.28  78 2.11
   9  0.446  0.729  0.042-  29 1.26  77 2.10
  10  0.554  0.271  0.542-  30 1.26  78 2.10
  11  0.946  0.771  0.042-  31 1.26  79 2.10
  12  0.054  0.229  0.542-  32 1.26  80 2.10
  13  0.252  0.920  0.039-  29 1.27  79 2.10
  14  0.748  0.080  0.539-  30 1.27  80 2.10
  15  0.752  0.580  0.039-  31 1.27  77 2.10
  16  0.248  0.420  0.539-  32 1.27  78 2.10
  17  0.569  0.645  0.267-  33 1.27  77 2.13
  18  0.431  0.355  0.767-  34 1.27  78 2.13
  19  0.069  0.855  0.267-  35 1.27  79 2.13
  20  0.931  0.145  0.767-  36 1.27  80 2.13
  21  0.504  0.638  0.456-  33 1.27  78 2.10
  22  0.496  0.362  0.956-  34 1.27  77 2.10
  23  0.004  0.862  0.456-  35 1.27  80 2.10
  24  0.996  0.138  0.956-  36 1.27  79 2.10
  25  0.272  0.278  0.152-  37 1.11   1 1.26   5 1.28
  26  0.728  0.722  0.652-  38 1.11   2 1.26   6 1.28
  27  0.772  0.222  0.152-  39 1.11   3 1.26   7 1.28
  28  0.228  0.778  0.652-  40 1.11   4 1.26   8 1.28
  29  0.322  0.791  0.083-  41 1.11   9 1.26  13 1.27
  30  0.678  0.209  0.583-  42 1.11  10 1.26  14 1.27
  31  0.822  0.709  0.083-  43 1.11  11 1.26  15 1.27
  32  0.178  0.291  0.583-  44 1.11  12 1.26  16 1.27
  33  0.540  0.562  0.361-  45 1.11  21 1.27  17 1.27
  34  0.460  0.438  0.861-  46 1.11  22 1.27  18 1.27
  35  0.040  0.938  0.361-  47 1.11  23 1.27  19 1.27
  36  0.960  0.062  0.861-  48 1.11  24 1.27  20 1.27
  37  0.343  0.183  0.102-  25 1.11
  38  0.657  0.817  0.602-  26 1.11
  39  0.843  0.317  0.102-  27 1.11
  40  0.157  0.683  0.602-  28 1.11
  41  0.273  0.728  0.162-  29 1.11
  42  0.727  0.272  0.662-  30 1.11
  43  0.773  0.772  0.162-  31 1.11
  44  0.227  0.228  0.662-  32 1.11
  45  0.546  0.418  0.359-  33 1.11
  46  0.454  0.582  0.859-  34 1.11
  47  0.046  0.082  0.359-  35 1.11
  48  0.954  0.918  0.859-  36 1.11
  49  0.082  0.634  0.302-  69 1.06
  50  0.918  0.366  0.802-  70 1.06
  51  0.582  0.866  0.302-  71 1.06
  52  0.418  0.134  0.802-  72 1.06
  53  0.085  0.412  0.273-  69 1.05
  54  0.915  0.588  0.773-  70 1.05
  55  0.585  0.088  0.273-  71 1.05
  56  0.415  0.912  0.773-  72 1.05
  57  0.159  0.487  0.402-  69 1.06
  58  0.841  0.513  0.902-  70 1.06
  59  0.659  0.013  0.402-  71 1.06
  60  0.341  0.987  0.902-  72 1.06
  61  0.911  0.612  0.436-  73 1.03
  62  0.089  0.388  0.936-  74 1.03
  63  0.411  0.888  0.436-  75 1.03
  64  0.589  0.112  0.936-  76 1.03
  65  0.932  0.396  0.452-  73 1.04
  66  0.068  0.604  0.952-  74 1.04
  67  0.432  0.104  0.452-  75 1.04
  68  0.568  0.896  0.952-  76 1.04
  69  0.072  0.507  0.339-  53 1.05  57 1.06  49 1.06  73 1.44
  70  0.928  0.493  0.839-  54 1.05  58 1.06  50 1.06  74 1.44
  71  0.572  0.993  0.339-  55 1.05  59 1.06  51 1.06  75 1.44
  72  0.428  0.007  0.839-  56 1.05  60 1.06  52 1.06  76 1.44
  73  0.922  0.496  0.391-  61 1.03  65 1.04  69 1.44
  74  0.078  0.504  0.891-  62 1.03  66 1.04  70 1.44
  75  0.422  0.004  0.391-  63 1.03  67 1.04  71 1.44
  76  0.578  0.996  0.891-  64 1.03  68 1.04  72 1.44
  77  0.542  0.499  0.110-  22 2.10   1 2.10   9 2.10  15 2.10   7 2.11  17 2.13
  78  0.458  0.501  0.610-  21 2.10   2 2.10  10 2.10  16 2.10   8 2.11  18 2.13
  79  0.042  0.001  0.110-  24 2.10   3 2.10  11 2.10  13 2.10   5 2.11  19 2.13
  80  0.958  0.999  0.610-  23 2.10   4 2.10  12 2.10  14 2.10   6 2.11  20 2.13

  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2v.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2v.


 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000    -0.500000
    3    -1.000000   180.000000     1.000000     0.000000     0.000000    -0.500000    -0.500000    -0.500000
    4    -1.000000   180.000000     0.000000     1.000000     0.000000    -0.500000    -0.500000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      4.000000
  0.000000  0.333333  0.250000      4.000000
  0.333333  0.333333  0.250000      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      4.000000
  0.000000  0.043570  0.021833      4.000000
  0.038215  0.043570  0.021833      8.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found     18 k-points in 1st BZ
 the following     18 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.250000       1 t-inv F
  0.333333  0.000000  0.250000       2 t-inv F
  0.000000  0.333333  0.250000       3 t-inv F
  0.333333  0.333333  0.250000       4 t-inv F
 -0.333333 -0.000000  0.250000       2 t-inv F
 -0.000000 -0.333333  0.250000       3 t-inv F
 -0.333333 -0.333333  0.250000       4 t-inv F
 -0.333333  0.333333  0.250000       4 t-inv F
  0.333333 -0.333333  0.250000       4 t-inv F
 -0.000000 -0.000000 -0.250000       1 t-inv T
 -0.333333 -0.000000 -0.250000       2 t-inv T
  0.333333  0.000000 -0.250000       2 t-inv T
 -0.000000 -0.333333 -0.250000       3 t-inv T
  0.000000  0.333333 -0.250000       3 t-inv T
 -0.333333 -0.333333 -0.250000       4 t-inv T
  0.333333  0.333333 -0.250000       4 t-inv T
  0.333333 -0.333333 -0.250000       4 t-inv T
 -0.333333  0.333333 -0.250000       4 t-inv T


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    216
   number of dos      NEDOS =    301   number of ions     NIONS =     80
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 129024
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=    829
   dimension x,y,z NGX =    48 NGY =   42 NGZ =   64
   dimension x,y,z NGXF=    48 NGYF=   42 NGZF=   64
   support grid    NGXF=    48 NGYF=   42 NGZF=   64
   ions per type =              24  12  32   8   4
 NGX,Y,Z   is equivalent  to a cutoff of   9.15,  9.13,  9.29 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of   9.15,  9.13,  9.29 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    48 NGY =   42 NGZ =   63
 SYSTEM =  Name                                    
 POSCAR =  C3 H8 N2 O6 Zn                          

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = single    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.  15.90 13.95 20.88*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-08   stopping-criterion for IOM
   NSW    =    997    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =      6    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      2    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      4    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.0075    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.174E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  16.00 12.01  1.00 14.00 65.39
  Ionic Valenz
   ZVAL   =   6.00  4.00  1.00  5.00 12.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     312.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     1;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.01
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.12E-12  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       9.55        64.46
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.214509  2.295090 20.069041  1.475033
  Thomas-Fermi vector in A             =   2.349927

 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     10    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Core level calculations are selected ICORELEVEL =  1
 Exchange correlation treatment:
   GGA     =    PS    GGA type
   LEXCH   =    14    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



--------------------------------------------------------------------------------------------------------


 finite differences with symmetry
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           60
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.10


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166



 k-points in units of 2pi/SCALE and weight: Automatic                               
   0.00000000  0.00000000  0.02183254       0.111
   0.03821458  0.00000000  0.02183254       0.222
   0.00000000  0.04357000  0.02183254       0.222
   0.03821458  0.04357000  0.02183254       0.444

 k-points in reciprocal lattice and weights: Automatic                               
   0.00000000  0.00000000  0.25000000       0.111
   0.33333333  0.00000000  0.25000000       0.222
   0.00000000  0.33333333  0.25000000       0.222
   0.33333333  0.33333333  0.25000000       0.444

 position of ions in fractional coordinates (direct lattice) 
   0.32913505  0.42355798  0.17928214
   0.67086495  0.57644202  0.67928215
   0.82913505  0.07644202  0.17928214
   0.17086495  0.92355798  0.67928215
   0.13510601  0.23384911  0.17790870
   0.86489396  0.76615089  0.67790868
   0.63510604  0.26615089  0.17790870
   0.36489399  0.73384911  0.67790868
   0.44567753  0.72940784  0.04183577
   0.55432250  0.27059216  0.54183576
   0.94567750  0.77059216  0.04183577
   0.05432247  0.22940784  0.54183576
   0.25212580  0.92043768  0.03875969
   0.74787423  0.07956232  0.53875971
   0.75212577  0.57956232  0.03875969
   0.24787420  0.42043768  0.53875971
   0.56856854  0.64503484  0.26725804
   0.43143146  0.35496516  0.76725804
   0.06856854  0.85496516  0.26725804
   0.93143146  0.14503484  0.76725804
   0.50443204  0.63752228  0.45594703
   0.49556796  0.36247772  0.95594706
   0.00443204  0.86247772  0.45594703
   0.99556796  0.13752228  0.95594706
   0.27198579  0.27763644  0.15190481
   0.72801421  0.72236356  0.65190482
   0.77198579  0.22236356  0.15190481
   0.22801421  0.77763644  0.65190482
   0.32234142  0.79057406  0.08309959
   0.67765858  0.20942594  0.58309958
   0.82234142  0.70942594  0.08309959
   0.17765858  0.29057406  0.58309958
   0.53964885  0.56244262  0.36124064
   0.46035115  0.43755738  0.86124064
   0.03964885  0.93755738  0.36124064
   0.96035115  0.06244262  0.86124064
   0.34259263  0.18264746  0.10223452
   0.65740740  0.81735254  0.60223450
   0.84259260  0.31735254  0.10223452
   0.15740737  0.68264746  0.60223450
   0.27253951  0.72832264  0.16183616
   0.72746046  0.27167736  0.66183614
   0.77253954  0.77167736  0.16183616
   0.22746049  0.22832264  0.66183614
   0.54601289  0.41773460  0.35930815
   0.45398711  0.58226543  0.85930815
   0.04601289  0.08226540  0.35930815
   0.95398711  0.91773457  0.85930815
   0.08209549  0.63415140  0.30242465
   0.91790448  0.36584860  0.80242465
   0.58209552  0.86584860  0.30242465
   0.41790451  0.13415140  0.80242465
   0.08497082  0.41205965  0.27340813
   0.91502917  0.58794035  0.77340813
   0.58497083  0.08794035  0.27340813
   0.41502917  0.91205965  0.77340813
   0.15886618  0.48715994  0.40211571
   0.84113379  0.51284006  0.90211574
   0.65886621  0.01284006  0.40211571
   0.34113382  0.98715994  0.90211574
   0.91143853  0.61177729  0.43642981
   0.08856146  0.38822271  0.93642981
   0.41143853  0.88822271  0.43642981
   0.58856147  0.11177729  0.93642981
   0.93232873  0.39624622  0.45181937
   0.06767126  0.60375378  0.95181937
   0.43232873  0.10375378  0.45181937
   0.56767127  0.89624622  0.95181937
   0.07232925  0.50738187  0.33904764
   0.92767078  0.49261813  0.83904764
   0.57232922  0.99261813  0.33904764
   0.42767075  0.00738187  0.83904764
   0.92240187  0.49572435  0.39097871
   0.07759810  0.50427565  0.89097871
   0.42240190  0.00427565  0.39097871
   0.57759813  0.99572435  0.89097871
   0.54154602  0.49935497  0.11049070
   0.45845398  0.50064503  0.61049068
   0.04154602  0.00064503  0.11049070
   0.95845398  0.99935497  0.61049068

 position of ions in cartesian coordinates  (Angst):
   2.87093768  3.24044049  2.05292335
   5.85173610  4.41008343  7.77832199
   7.23227457  0.58482147  2.05292335
   1.49039921  7.06570245  7.77832199
   1.17848567  1.78906821  2.03719640
   7.54418785  5.86145571  7.76259470
   5.53982282  2.03619375  2.03719640
   3.18285122  5.61433016  7.76259470
   3.88749968  5.58035211  0.47905292
   4.83517437  2.07017180  6.20445130
   8.24883630  5.89543376  0.47905292
   0.47383722  1.75509016  6.20445130
   2.19921110  7.04183046  0.44382931
   6.52346295  0.60869346  6.16922799
   6.56054773  4.43395542  0.44382931
   2.16212579  3.21656850  6.16922799
   4.95943794  4.93485446  3.06031758
   3.76323584  2.71566946  8.78571606
   0.59810105  6.54093141  3.06031758
   8.12457273  1.10959250  8.78571606
   4.39999615  4.87737948  5.22095692
   4.32267763  2.77314443 10.94635574
   0.03865926  6.59840639  5.22095692
   8.68401452  1.05211752 10.94635574
   2.37244333  2.12406422  1.73943113
   6.35023045  5.52645969  7.46482978
   6.73378022  1.70119774  1.73943113
   1.98889356  5.94932618  7.46482978
   2.81167905  6.04830574  0.95155654
   5.91099473  1.60221818  6.67695485
   7.17301594  5.42748014  0.95155654
   1.54965784  2.22304378  6.67695485
   4.70718088  4.30298070  4.13649319
   4.01549291  3.34754322  9.86189166
   0.34584399  7.17280517  4.13649319
   8.37682980  0.47771874  9.86189166
   2.98832371  1.39734873  1.17066673
   5.73435032  6.25317519  6.89606496
   7.34966035  2.42791323  1.17066673
   1.37301318  5.22261068  6.89606496
   2.37727325  5.57204975  1.85315299
   6.34540027  2.07847417  7.57855131
   6.73861041  5.90373613  1.85315299
   1.98406364  1.74678779  7.57855131
   4.76269236  3.19588851  4.11436468
   3.95998142  4.45463562  9.83976316
   0.40135547  0.62937344  4.11436468
   8.32131831  7.02115025  9.83976316
   0.71609217  4.85159041  3.46300330
   8.00658136  2.79893350  9.18840178
   5.07742931  6.62419546  3.46300330
   3.64524472  1.02632846  9.18840178
   0.74117274  3.15247221  3.13074093
   7.98150098  4.49805170  8.85613940
   5.10250969  0.67278974  3.13074093
   3.62016409  6.97773417  8.85613940
   1.38573785  3.72702877  4.60454537
   7.33693567  3.92349514 10.32994418
   5.74707500  0.09823319  4.60454537
   2.97559904  7.55229073 10.32994418
   7.95018095  4.68041680  4.99746917
   0.77249270  2.97010712 10.72286765
   3.58884406  6.79536908  4.99746917
   5.13382972  0.85515484 10.72286765
   8.13239939  3.03149117  5.17369189
   0.59027433  4.61903275 10.89909036
   3.77106250  0.79377079  5.17369189
   4.95161129  6.85675313 10.89909036
   0.63090442  3.88173714  3.88236563
   8.09176956  3.76878678  9.60776410
   4.99224111  7.59404874  3.88236563
   3.73043240  0.05647518  9.60776410
   8.04581062  3.79255102  4.47701787
   0.67686290  3.85797290 10.20241635
   3.68447399  0.03271094  4.47701787
   5.03820005  7.61781297 10.20241635
   4.72372924  3.82032716  1.26520662
   3.99894454  3.83019675  6.99060483
   0.36239235  0.00493479  1.26520662
   8.36028143  7.64558912  6.99060483



--------------------------------------------------------------------------------------------------------


 k-point  1 :   0.0000 0.0000 0.2500  plane waves:   19392
 k-point  2 :   0.3333 0.0000 0.2500  plane waves:   19399
 k-point  3 :   0.0000 0.3333 0.2500  plane waves:   19403
 k-point  4 :   0.3333 0.3333 0.2500  plane waves:   19415

 maximum and minimum number of plane-waves per node :     19415    19392

 maximum number of plane-waves:     19415
 maximum index in each direction: 
   IXMAX=   15   IYMAX=   13   IZMAX=   20
   IXMIN=  -16   IYMIN=  -14   IZMIN=  -21

 WARNING: aliasing errors must be expected set NGX to  64 to avoid them
 WARNING: aliasing errors must be expected set NGY to  56 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  84 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP on root node   129952. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      80770. kBytes
   fftplans  :        774. kBytes
   grid      :       5635. kBytes
   one-center:       1244. kBytes
   wavefun   :      11529. kBytes

     INWAV:  cpu time    0.00: real time    0.00
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 27   NGZ = 41
  (NGX  = 48   NGY  = 42   NGZ  = 64)
  gives a total of  34317 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     312.0000000 magnetization 
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for augmentation-charges           69 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.194
 Maximum number of real-space cells 3x 3x 2
 Maximum number of reciprocal cells 3x 2x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00


----------------------------------------- Iteration    1(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    1.55: real time    1.55
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.57: real time    7.31

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.2648580E+04  (-0.1459275E+05)
 number of electron     312.0000000 magnetization 
 augmentation part      312.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10600630
  -Hartree energ DENC   =     -9540.86153765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1305.62393990
  PAW double counting   =     17138.49403894   -17891.44325122
  entropy T*S    EENTRO =        -0.02305124
  eigenvalues    EBANDS =        27.50698559
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      2648.58031648 eV

  energy without entropy =     2648.60336773  energy(sigma->0) =     2648.58800023


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   2)  ---------------------------------------


     EDDAV:  cpu time    1.74: real time    1.74
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.75: real time    1.76

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.2791699E+04  (-0.2615767E+04)
 number of electron     312.0000000 magnetization 
 augmentation part      312.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10600630
  -Hartree energ DENC   =     -9540.86153765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1305.62393990
  PAW double counting   =     17138.49403894   -17891.44325122
  entropy T*S    EENTRO =         0.00379174
  eigenvalues    EBANDS =     -2764.21868699
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -143.11851311 eV

  energy without entropy =     -143.12230485  energy(sigma->0) =     -143.11977703


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   3)  ---------------------------------------


     EDDAV:  cpu time    1.76: real time    1.76
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.76: real time    1.78

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.3603353E+03  (-0.3551580E+03)
 number of electron     312.0000000 magnetization 
 augmentation part      312.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10600630
  -Hartree energ DENC   =     -9540.86153765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1305.62393990
  PAW double counting   =     17138.49403894   -17891.44325122
  entropy T*S    EENTRO =         0.01473575
  eigenvalues    EBANDS =     -3124.56497682
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -503.45385894 eV

  energy without entropy =     -503.46859469  energy(sigma->0) =     -503.45877085


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   4)  ---------------------------------------


     EDDAV:  cpu time    1.80: real time    1.80
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.80: real time    1.81

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.1207307E+02  (-0.1199397E+02)
 number of electron     312.0000000 magnetization 
 augmentation part      312.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10600630
  -Hartree energ DENC   =     -9540.86153765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1305.62393990
  PAW double counting   =     17138.49403894   -17891.44325122
  entropy T*S    EENTRO =         0.01458583
  eigenvalues    EBANDS =     -3136.63789987
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -515.52693191 eV

  energy without entropy =     -515.54151774  energy(sigma->0) =     -515.53179385


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   5)  ---------------------------------------


     EDDAV:  cpu time    1.83: real time    1.83
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.90: real time    1.90

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) :-0.2681828E+00  (-0.2676841E+00)
 number of electron     312.0020413 magnetization 
 augmentation part       54.1023629 magnetization 

 Broyden mixing:
  rms(total) = 0.40377E+01    rms(broyden)= 0.40345E+01
  rms(prec ) = 0.47529E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10600630
  -Hartree energ DENC   =     -9540.86153765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1305.62393990
  PAW double counting   =     17138.49403894   -17891.44325122
  entropy T*S    EENTRO =         0.01414764
  eigenvalues    EBANDS =     -3136.90564447
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -515.79511469 eV

  energy without entropy =     -515.80926233  energy(sigma->0) =     -515.79983057


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   6)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    2.11: real time    2.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.19: real time    2.21

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.3096806E+02  (-0.7237796E+01)
 number of electron     312.0020679 magnetization 
 augmentation part       52.0328053 magnetization 

 Broyden mixing:
  rms(total) = 0.20505E+01    rms(broyden)= 0.20500E+01
  rms(prec ) = 0.22241E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2151
  1.2151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10600630
  -Hartree energ DENC   =     -9944.15571872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1333.16847054
  PAW double counting   =     21090.32905590   -21841.05216417
  entropy T*S    EENTRO =         0.00899406
  eigenvalues    EBANDS =     -2732.40888211
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -484.82705233 eV

  energy without entropy =     -484.83604639  energy(sigma->0) =     -484.83005035


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   7)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    1.76: real time    1.76
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.82: real time    1.83

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.1749545E+01  (-0.1897375E+01)
 number of electron     312.0020718 magnetization 
 augmentation part       51.5763593 magnetization 

 Broyden mixing:
  rms(total) = 0.11415E+01    rms(broyden)= 0.11413E+01
  rms(prec ) = 0.12171E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6534
  1.1952  2.1116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10600630
  -Hartree energ DENC   =    -10063.14797627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1341.54226204
  PAW double counting   =     24397.49903468   -25156.87746272
  entropy T*S    EENTRO =         0.01530756
  eigenvalues    EBANDS =     -2611.39186446
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -483.07750698 eV

  energy without entropy =     -483.09281455  energy(sigma->0) =     -483.08260950


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   8)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    2.12: real time    2.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.19: real time    2.20

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.3815880E+00  (-0.3366287E+00)
 number of electron     312.0020609 magnetization 
 augmentation part       51.7020303 magnetization 

 Broyden mixing:
  rms(total) = 0.26763E+00    rms(broyden)= 0.26752E+00
  rms(prec ) = 0.32858E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5204
  2.3267  1.1173  1.1173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10600630
  -Hartree energ DENC   =    -10098.61879623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1344.31583872
  PAW double counting   =     27496.32153128   -28260.54478645
  entropy T*S    EENTRO =         0.01821987
  eigenvalues    EBANDS =     -2573.47111839
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.69591902 eV

  energy without entropy =     -482.71413889  energy(sigma->0) =     -482.70199231


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   9)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    2.18: real time    2.19
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.26: real time    2.29

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) : 0.9472911E-01  (-0.9663261E-01)
 number of electron     312.0020661 magnetization 
 augmentation part       51.5496985 magnetization 

 Broyden mixing:
  rms(total) = 0.11341E+00    rms(broyden)= 0.11330E+00
  rms(prec ) = 0.12668E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4617
  2.4690  1.3703  1.0039  1.0039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10600630
  -Hartree energ DENC   =    -10129.76834175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.46399579
  PAW double counting   =     28069.49397436   -28830.50188241
  entropy T*S    EENTRO =         0.01825979
  eigenvalues    EBANDS =     -2547.59038786
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.60118992 eV

  energy without entropy =     -482.61944971  energy(sigma->0) =     -482.60727651


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  10)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    2.11: real time    2.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.18: real time    2.20

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.1119987E-01  (-0.1159294E-01)
 number of electron     312.0020650 magnetization 
 augmentation part       51.5664021 magnetization 

 Broyden mixing:
  rms(total) = 0.38187E-01    rms(broyden)= 0.38178E-01
  rms(prec ) = 0.44795E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3967
  2.3296  1.6873  1.0347  1.0347  0.8969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10600630
  -Hartree energ DENC   =    -10127.84921140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.21738584
  PAW double counting   =     28205.59984210   -28967.16569793
  entropy T*S    EENTRO =         0.01773251
  eigenvalues    EBANDS =     -2548.71563309
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61238979 eV

  energy without entropy =     -482.63012230  energy(sigma->0) =     -482.61830062


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  11)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    1.76: real time    1.76
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.85: real time    1.86

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) :-0.5479536E-02  (-0.2194043E-02)
 number of electron     312.0020650 magnetization 
 augmentation part       51.5957944 magnetization 

 Broyden mixing:
  rms(total) = 0.19128E-01    rms(broyden)= 0.19113E-01
  rms(prec ) = 0.24446E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4729
  2.2891  2.2891  1.4439  0.9848  0.9848  0.8460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10600630
  -Hartree energ DENC   =    -10126.92681910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.07759872
  PAW double counting   =     28155.81160477   -28917.07386912
  entropy T*S    EENTRO =         0.01785478
  eigenvalues    EBANDS =     -2549.80743155
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61786932 eV

  energy without entropy =     -482.63572411  energy(sigma->0) =     -482.62382092


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  12)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    1.69: real time    1.69
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.76: real time    1.77

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.3326695E-02  (-0.4711743E-03)
 number of electron     312.0020653 magnetization 
 augmentation part       51.5897454 magnetization 

 Broyden mixing:
  rms(total) = 0.67152E-02    rms(broyden)= 0.67123E-02
  rms(prec ) = 0.87781E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4869
  2.5920  2.5162  1.2303  1.2303  0.9007  0.9693  0.9693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10600630
  -Hartree energ DENC   =    -10131.03135498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.27200916
  PAW double counting   =     28146.92364125   -28908.05710036
  entropy T*S    EENTRO =         0.01757480
  eigenvalues    EBANDS =     -2546.02915806
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62119602 eV

  energy without entropy =     -482.63877081  energy(sigma->0) =     -482.62705428


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  13)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    2.16: real time    2.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.24: real time    2.25

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) :-0.6105880E-03  (-0.5256544E-04)
 number of electron     312.0020653 magnetization 
 augmentation part       51.5875330 magnetization 

 Broyden mixing:
  rms(total) = 0.31871E-02    rms(broyden)= 0.31861E-02
  rms(prec ) = 0.38794E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4995
  2.6752  2.3478  1.7660  1.1382  1.1382  1.0060  0.9623  0.9623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10600630
  -Hartree energ DENC   =    -10131.86841356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.30002510
  PAW double counting   =     28144.73743956   -28905.90831865
  entropy T*S    EENTRO =         0.01731607
  eigenvalues    EBANDS =     -2545.18304730
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62180661 eV

  energy without entropy =     -482.63912268  energy(sigma->0) =     -482.62757863


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  14)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.94: real time    1.94
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.01: real time    2.03

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) :-0.8966905E-04  (-0.2683907E-04)
 number of electron     312.0020653 magnetization 
 augmentation part       51.5860773 magnetization 

 Broyden mixing:
  rms(total) = 0.18875E-02    rms(broyden)= 0.18860E-02
  rms(prec ) = 0.22958E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4823
  2.6918  2.4630  2.0967  1.1848  1.1848  0.9911  0.9911  0.8686  0.8686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10600630
  -Hartree energ DENC   =    -10132.37835306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33180664
  PAW double counting   =     28144.28274418   -28905.43148886
  entropy T*S    EENTRO =         0.01725081
  eigenvalues    EBANDS =     -2544.72704816
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62189627 eV

  energy without entropy =     -482.63914708  energy(sigma->0) =     -482.62764654


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  15)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.83: real time    1.83
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.90: real time    1.91

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.1979324E-04  (-0.3204702E-05)
 number of electron     312.0020653 magnetization 
 augmentation part       51.5861476 magnetization 

 Broyden mixing:
  rms(total) = 0.11796E-02    rms(broyden)= 0.11794E-02
  rms(prec ) = 0.14025E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5008
  2.9806  2.2786  2.2786  1.0987  1.0987  1.2237  1.1478  1.0405  0.9305  0.9305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10600630
  -Hartree energ DENC   =    -10132.52180356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33779730
  PAW double counting   =     28141.98196474   -28903.12497638
  entropy T*S    EENTRO =         0.01724917
  eigenvalues    EBANDS =     -2544.59533951
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62191607 eV

  energy without entropy =     -482.63916523  energy(sigma->0) =     -482.62766579


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  16)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    1.75: real time    1.75
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.84: real time    1.85

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.3955785E-05  (-0.1076886E-05)
 number of electron     312.0020653 magnetization 
 augmentation part       51.5867317 magnetization 

 Broyden mixing:
  rms(total) = 0.34651E-03    rms(broyden)= 0.34613E-03
  rms(prec ) = 0.41300E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5033
  3.1570  2.3536  2.3536  1.6131  1.1583  1.1583  1.0040  1.0040  0.9418  0.8961
  0.8961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10600630
  -Hartree energ DENC   =    -10132.50848841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33546550
  PAW double counting   =     28141.86907325   -28903.00222108
  entropy T*S    EENTRO =         0.01725431
  eigenvalues    EBANDS =     -2544.61619576
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62192002 eV

  energy without entropy =     -482.63917433  energy(sigma->0) =     -482.62767146


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  17)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    2.18: real time    2.18
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.23: real time    2.24

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.6708619E-06  (-0.1927592E-06)
 number of electron     312.0020653 magnetization 
 augmentation part       51.5867317 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10600630
  -Hartree energ DENC   =    -10132.49751606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33392671
  PAW double counting   =     28141.86202352   -28902.99934451
  entropy T*S    EENTRO =         0.01724825
  eigenvalues    EBANDS =     -2544.62145077
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62192069 eV

  energy without entropy =     -482.63916894  energy(sigma->0) =     -482.62767011


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8697
   2-  1s   -505.8697
   3-  1s   -505.8697
   4-  1s   -505.8697
   5-  1s   -506.0273
   6-  1s   -506.0273
   7-  1s   -506.0273
   8-  1s   -506.0273
   9-  1s   -506.0323
  10-  1s   -506.0323
  11-  1s   -506.0323
  12-  1s   -506.0323
  13-  1s   -506.1473
  14-  1s   -506.1473
  15-  1s   -506.1473
  16-  1s   -506.1473
  17-  1s   -505.9743
  18-  1s   -505.9743
  19-  1s   -505.9743
  20-  1s   -505.9743
  21-  1s   -505.9168
  22-  1s   -505.9168
  23-  1s   -505.9168
  24-  1s   -505.9168
  25-  1s   -267.2574
  26-  1s   -267.2574
  27-  1s   -267.2574
  28-  1s   -267.2574
  29-  1s   -267.3742
  30-  1s   -267.3742
  31-  1s   -267.3742
  32-  1s   -267.3742
  33-  1s   -267.2752
  34-  1s   -267.2752
  35-  1s   -267.2752
  36-  1s   -267.2752
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3145
  70-  1s   -378.3145
  71-  1s   -378.3145
  72-  1s   -378.3145
  73-  1s   -376.6141
  74-  1s   -376.6141
  75-  1s   -376.6141
  76-  1s   -376.6141
  77-  1s  -9518.5436  2s  -1151.9876  2p   -997.6379  3s   -123.5719  3p    -77.7692
     
  78-  1s  -9518.5436  2s  -1151.9876  2p   -997.6379  3s   -123.5719  3p    -77.7692
     
  79-  1s  -9518.5436  2s  -1151.9876  2p   -997.6379  3s   -123.5719  3p    -77.7692
     
  80-  1s  -9518.5436  2s  -1151.9876  2p   -997.6379  3s   -123.5719  3p    -77.7692
     

 E-fermi :  -0.6835     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0697      2.00000
      2     -22.0261      2.00000
      3     -21.9419      2.00000
      4     -21.9400      2.00000
      5     -21.8685      2.00000
      6     -21.8678      2.00000
      7     -21.8353      2.00000
      8     -21.8232      2.00000
      9     -21.8088      2.00000
     10     -21.7902      2.00000
     11     -21.7845      2.00000
     12     -21.7675      2.00000
     13     -20.0416      2.00000
     14     -20.0344      2.00000
     15     -20.0316      2.00000
     16     -20.0311      2.00000
     17     -19.8459      2.00000
     18     -19.7952      2.00000
     19     -19.6587      2.00000
     20     -19.6543      2.00000
     21     -19.5996      2.00000
     22     -19.5812      2.00000
     23     -19.5563      2.00000
     24     -19.5427      2.00000
     25     -19.5185      2.00000
     26     -19.4686      2.00000
     27     -19.4675      2.00000
     28     -19.4652      2.00000
     29     -14.4693      2.00000
     30     -14.4682      2.00000
     31     -14.4616      2.00000
     32     -14.4608      2.00000
     33      -9.9371      2.00000
     34      -9.8830      2.00000
     35      -9.8640      2.00000
     36      -9.8054      2.00000
     37      -9.7415      2.00000
     38      -9.6710      2.00000
     39      -9.5969      2.00000
     40      -9.5914      2.00000
     41      -9.2702      2.00000
     42      -9.1525      2.00000
     43      -9.1303      2.00000
     44      -9.0392      2.00000
     45      -8.5983      2.00000
     46      -8.5968      2.00000
     47      -8.5918      2.00000
     48      -8.5708      2.00000
     49      -8.5227      2.00000
     50      -8.5220      2.00000
     51      -8.2618      2.00000
     52      -8.2451      2.00000
     53      -8.2318      2.00000
     54      -8.2247      2.00000
     55      -7.8153      2.00000
     56      -7.6450      2.00000
     57      -7.6282      2.00000
     58      -7.6092      2.00000
     59      -7.5384      2.00000
     60      -7.4427      2.00000
     61      -7.4295      2.00000
     62      -7.4198      2.00000
     63      -7.3522      2.00000
     64      -7.3362      2.00000
     65      -7.1526      2.00000
     66      -7.1367      2.00000
     67      -7.1293      2.00000
     68      -7.0486      2.00000
     69      -6.8061      2.00000
     70      -6.7701      2.00000
     71      -6.7395      2.00000
     72      -6.7288      2.00000
     73      -6.6530      2.00000
     74      -6.5495      2.00000
     75      -6.4862      2.00000
     76      -6.3977      2.00000
     77      -6.2660      2.00000
     78      -6.2071      2.00000
     79      -6.1105      2.00000
     80      -6.0831      2.00000
     81      -6.0538      2.00000
     82      -5.9080      2.00000
     83      -5.7576      2.00000
     84      -5.7158      2.00000
     85      -5.6813      2.00000
     86      -5.5979      2.00000
     87      -5.5754      2.00000
     88      -5.5555      2.00000
     89      -5.4953      2.00000
     90      -5.4483      2.00000
     91      -5.4180      2.00000
     92      -5.4026      2.00000
     93      -5.3017      2.00000
     94      -5.2338      2.00000
     95      -5.1432      2.00000
     96      -5.0658      2.00000
     97      -4.9868      2.00000
     98      -4.9595      2.00000
     99      -4.8248      2.00000
    100      -4.7700      2.00000
    101      -4.7550      2.00000
    102      -4.6334      2.00000
    103      -4.5854      2.00000
    104      -4.5693      2.00000
    105      -4.5184      2.00000
    106      -4.4822      2.00000
    107      -4.4395      2.00000
    108      -4.4194      2.00000
    109      -4.2608      2.00000
    110      -4.2433      2.00000
    111      -4.2038      2.00000
    112      -4.1355      2.00000
    113      -4.0994      2.00000
    114      -3.8961      2.00000
    115      -3.7725      2.00000
    116      -3.7675      2.00000
    117      -3.7467      2.00000
    118      -3.3500      2.00000
    119      -2.9821      2.00000
    120      -2.8444      2.00000
    121      -2.8107      2.00000
    122      -2.7220      2.00000
    123      -2.6723      2.00000
    124      -2.6625      2.00000
    125      -2.5902      2.00000
    126      -2.5055      2.00000
    127      -2.4768      2.00000
    128      -2.4443      2.00000
    129      -2.3615      2.00000
    130      -2.3133      2.00000
    131      -2.2926      2.00000
    132      -2.2896      2.00000
    133      -2.2028      2.00000
    134      -2.1683      2.00000
    135      -2.1079      2.00000
    136      -2.0876      2.00000
    137      -2.0761      2.00000
    138      -2.0561      2.00000
    139      -1.8707      2.00000
    140      -1.8648      2.00000
    141      -1.8268      2.00000
    142      -1.6535      2.00000
    143      -1.6415      2.00000
    144      -1.6304      2.00000
    145      -1.3526      2.00000
    146      -1.3062      2.00000
    147      -1.3060      2.00000
    148      -1.2425      2.00000
    149      -1.2416      2.00000
    150      -1.2143      2.00000
    151      -1.1647      2.00000
    152      -1.0576      2.00000
    153      -1.0275      2.00001
    154      -0.8158      2.06831
    155      -0.7471      1.87109
    156      -0.6973      1.23166
    157       3.5925      0.00000
    158       3.6314      0.00000
    159       3.6914      0.00000
    160       3.7628      0.00000
    161       3.7823      0.00000
    162       3.8888      0.00000
    163       4.0244      0.00000
    164       4.0732      0.00000
    165       4.1127      0.00000
    166       4.1257      0.00000
    167       4.2116      0.00000
    168       4.3916      0.00000
    169       4.6192      0.00000
    170       5.1041      0.00000
    171       5.7014      0.00000
    172       5.8613      0.00000
    173       6.0740      0.00000
    174       6.1389      0.00000
    175       6.3194      0.00000
    176       6.3983      0.00000
    177       6.5797      0.00000
    178       6.5967      0.00000
    179       6.7144      0.00000
    180       6.7668      0.00000
    181       6.8680      0.00000
    182       7.1124      0.00000
    183       7.1318      0.00000
    184       7.4113      0.00000
    185       7.4692      0.00000
    186       7.6087      0.00000
    187       7.7296      0.00000
    188       7.7432      0.00000
    189       7.8674      0.00000
    190       7.9212      0.00000
    191       8.0118      0.00000
    192       8.2316      0.00000
    193       8.2319      0.00000
    194       8.2649      0.00000
    195       8.3174      0.00000
    196       8.4374      0.00000
    197       8.5587      0.00000
    198       8.7079      0.00000
    199       8.7355      0.00000
    200       8.7646      0.00000
    201       8.9241      0.00000
    202       9.0863      0.00000
    203       9.2598      0.00000
    204       9.2759      0.00000
    205       9.2803      0.00000
    206       9.3794      0.00000
    207       9.4436      0.00000
    208       9.5959      0.00000
    209       9.7444      0.00000
    210       9.7469      0.00000
    211       9.7596      0.00000
    212       9.9043      0.00000
    213       9.9972      0.00000
    214      10.1735      0.00000
    215      10.1879      0.00000
    216      10.1947      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0435      2.00000
      2     -22.0049      2.00000
      3     -21.9831      2.00000
      4     -21.9606      2.00000
      5     -21.8563      2.00000
      6     -21.8539      2.00000
      7     -21.8362      2.00000
      8     -21.8297      2.00000
      9     -21.8072      2.00000
     10     -21.7999      2.00000
     11     -21.7818      2.00000
     12     -21.7718      2.00000
     13     -20.0387      2.00000
     14     -20.0341      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8039      2.00000
     18     -19.7604      2.00000
     19     -19.7131      2.00000
     20     -19.6910      2.00000
     21     -19.5785      2.00000
     22     -19.5608      2.00000
     23     -19.5503      2.00000
     24     -19.5421      2.00000
     25     -19.5154      2.00000
     26     -19.4891      2.00000
     27     -19.4734      2.00000
     28     -19.4720      2.00000
     29     -14.4673      2.00000
     30     -14.4662      2.00000
     31     -14.4634      2.00000
     32     -14.4624      2.00000
     33      -9.9209      2.00000
     34      -9.8911      2.00000
     35      -9.8386      2.00000
     36      -9.8099      2.00000
     37      -9.7192      2.00000
     38      -9.6566      2.00000
     39      -9.6427      2.00000
     40      -9.6178      2.00000
     41      -9.2393      2.00000
     42      -9.1816      2.00000
     43      -9.0574      2.00000
     44      -9.0248      2.00000
     45      -8.6121      2.00000
     46      -8.6029      2.00000
     47      -8.5882      2.00000
     48      -8.5781      2.00000
     49      -8.4775      2.00000
     50      -8.4173      2.00000
     51      -8.3000      2.00000
     52      -8.2589      2.00000
     53      -8.2433      2.00000
     54      -8.1906      2.00000
     55      -8.1111      2.00000
     56      -7.9648      2.00000
     57      -7.5914      2.00000
     58      -7.5274      2.00000
     59      -7.4519      2.00000
     60      -7.4185      2.00000
     61      -7.4183      2.00000
     62      -7.3912      2.00000
     63      -7.3870      2.00000
     64      -7.3548      2.00000
     65      -7.1428      2.00000
     66      -7.1297      2.00000
     67      -7.0799      2.00000
     68      -7.0573      2.00000
     69      -6.7839      2.00000
     70      -6.7304      2.00000
     71      -6.6842      2.00000
     72      -6.6363      2.00000
     73      -6.5888      2.00000
     74      -6.5630      2.00000
     75      -6.4223      2.00000
     76      -6.3956      2.00000
     77      -6.3061      2.00000
     78      -6.2468      2.00000
     79      -6.2128      2.00000
     80      -6.1389      2.00000
     81      -5.9830      2.00000
     82      -5.8489      2.00000
     83      -5.8427      2.00000
     84      -5.7271      2.00000
     85      -5.6902      2.00000
     86      -5.6157      2.00000
     87      -5.5825      2.00000
     88      -5.5568      2.00000
     89      -5.5082      2.00000
     90      -5.4914      2.00000
     91      -5.4290      2.00000
     92      -5.4174      2.00000
     93      -5.1949      2.00000
     94      -5.1612      2.00000
     95      -5.1484      2.00000
     96      -5.0746      2.00000
     97      -4.8652      2.00000
     98      -4.8113      2.00000
     99      -4.7859      2.00000
    100      -4.6901      2.00000
    101      -4.6796      2.00000
    102      -4.6267      2.00000
    103      -4.6243      2.00000
    104      -4.5687      2.00000
    105      -4.5653      2.00000
    106      -4.5118      2.00000
    107      -4.4951      2.00000
    108      -4.4377      2.00000
    109      -4.2509      2.00000
    110      -4.2291      2.00000
    111      -4.1596      2.00000
    112      -4.1437      2.00000
    113      -4.1036      2.00000
    114      -4.0450      2.00000
    115      -4.0240      2.00000
    116      -3.9785      2.00000
    117      -3.6307      2.00000
    118      -3.2887      2.00000
    119      -3.2718      2.00000
    120      -3.1071      2.00000
    121      -2.6448      2.00000
    122      -2.6423      2.00000
    123      -2.5924      2.00000
    124      -2.5398      2.00000
    125      -2.4783      2.00000
    126      -2.4320      2.00000
    127      -2.4000      2.00000
    128      -2.3959      2.00000
    129      -2.3099      2.00000
    130      -2.2705      2.00000
    131      -2.2414      2.00000
    132      -2.2005      2.00000
    133      -2.1937      2.00000
    134      -2.1642      2.00000
    135      -2.1447      2.00000
    136      -2.1199      2.00000
    137      -2.0771      2.00000
    138      -2.0136      2.00000
    139      -1.9757      2.00000
    140      -1.8603      2.00000
    141      -1.8553      2.00000
    142      -1.7263      2.00000
    143      -1.6656      2.00000
    144      -1.6594      2.00000
    145      -1.3644      2.00000
    146      -1.2941      2.00000
    147      -1.2857      2.00000
    148      -1.2708      2.00000
    149      -1.1884      2.00000
    150      -1.1798      2.00000
    151      -1.0919      2.00000
    152      -1.0400      2.00001
    153      -0.9925      2.00011
    154      -0.9058      2.00730
    155      -0.8505      2.03972
    156      -0.8219      2.06466
    157       3.6024      0.00000
    158       3.6733      0.00000
    159       3.7484      0.00000
    160       3.8151      0.00000
    161       3.8479      0.00000
    162       3.8713      0.00000
    163       3.9508      0.00000
    164       3.9860      0.00000
    165       4.0916      0.00000
    166       4.1526      0.00000
    167       4.2194      0.00000
    168       4.3334      0.00000
    169       4.8232      0.00000
    170       5.2867      0.00000
    171       5.2946      0.00000
    172       5.6495      0.00000
    173       6.0299      0.00000
    174       6.0918      0.00000
    175       6.2621      0.00000
    176       6.3019      0.00000
    177       6.5863      0.00000
    178       6.6038      0.00000
    179       6.7458      0.00000
    180       6.8538      0.00000
    181       6.9322      0.00000
    182       7.0514      0.00000
    183       7.1395      0.00000
    184       7.2960      0.00000
    185       7.4429      0.00000
    186       7.5843      0.00000
    187       7.6262      0.00000
    188       7.8729      0.00000
    189       7.9652      0.00000
    190       7.9948      0.00000
    191       8.1632      0.00000
    192       8.1973      0.00000
    193       8.3443      0.00000
    194       8.4214      0.00000
    195       8.4651      0.00000
    196       8.5283      0.00000
    197       8.6287      0.00000
    198       8.7013      0.00000
    199       8.7916      0.00000
    200       8.9025      0.00000
    201       9.0015      0.00000
    202       9.1242      0.00000
    203       9.1619      0.00000
    204       9.2236      0.00000
    205       9.2469      0.00000
    206       9.2977      0.00000
    207       9.3235      0.00000
    208       9.5387      0.00000
    209       9.6531      0.00000
    210       9.7178      0.00000
    211       9.9639      0.00000
    212      10.0208      0.00000
    213      10.0674      0.00000
    214      10.1008      0.00000
    215      10.1444      0.00000
    216      10.1610      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0391      2.00000
      2     -22.0120      2.00000
      3     -21.9329      2.00000
      4     -21.9313      2.00000
      5     -21.9006      2.00000
      6     -21.8938      2.00000
      7     -21.8298      2.00000
      8     -21.8240      2.00000
      9     -21.8070      2.00000
     10     -21.7994      2.00000
     11     -21.7890      2.00000
     12     -21.7742      2.00000
     13     -20.0365      2.00000
     14     -20.0328      2.00000
     15     -20.0318      2.00000
     16     -20.0317      2.00000
     17     -19.8133      2.00000
     18     -19.7784      2.00000
     19     -19.6556      2.00000
     20     -19.6465      2.00000
     21     -19.6377      2.00000
     22     -19.6329      2.00000
     23     -19.5346      2.00000
     24     -19.5312      2.00000
     25     -19.4989      2.00000
     26     -19.4783      2.00000
     27     -19.4733      2.00000
     28     -19.4713      2.00000
     29     -14.4670      2.00000
     30     -14.4664      2.00000
     31     -14.4631      2.00000
     32     -14.4626      2.00000
     33      -9.8451      2.00000
     34      -9.7946      2.00000
     35      -9.7739      2.00000
     36      -9.7059      2.00000
     37      -9.6742      2.00000
     38      -9.6380      2.00000
     39      -9.5736      2.00000
     40      -9.5265      2.00000
     41      -9.4223      2.00000
     42      -9.2922      2.00000
     43      -9.2449      2.00000
     44      -9.2042      2.00000
     45      -8.7073      2.00000
     46      -8.6968      2.00000
     47      -8.5781      2.00000
     48      -8.5748      2.00000
     49      -8.4447      2.00000
     50      -8.4291      2.00000
     51      -8.2641      2.00000
     52      -8.2583      2.00000
     53      -8.2118      2.00000
     54      -8.1838      2.00000
     55      -8.0539      2.00000
     56      -7.9381      2.00000
     57      -7.5540      2.00000
     58      -7.5182      2.00000
     59      -7.4889      2.00000
     60      -7.4621      2.00000
     61      -7.4229      2.00000
     62      -7.3793      2.00000
     63      -7.3590      2.00000
     64      -7.3424      2.00000
     65      -7.1017      2.00000
     66      -7.0996      2.00000
     67      -7.0728      2.00000
     68      -7.0376      2.00000
     69      -6.7314      2.00000
     70      -6.6751      2.00000
     71      -6.6708      2.00000
     72      -6.6219      2.00000
     73      -6.5953      2.00000
     74      -6.5838      2.00000
     75      -6.4891      2.00000
     76      -6.4872      2.00000
     77      -6.3051      2.00000
     78      -6.3007      2.00000
     79      -6.2251      2.00000
     80      -6.2186      2.00000
     81      -6.0021      2.00000
     82      -5.9204      2.00000
     83      -5.7782      2.00000
     84      -5.7513      2.00000
     85      -5.6539      2.00000
     86      -5.5926      2.00000
     87      -5.5796      2.00000
     88      -5.5472      2.00000
     89      -5.5111      2.00000
     90      -5.4608      2.00000
     91      -5.4117      2.00000
     92      -5.3731      2.00000
     93      -5.2124      2.00000
     94      -5.1965      2.00000
     95      -5.0998      2.00000
     96      -5.0974      2.00000
     97      -4.8522      2.00000
     98      -4.8307      2.00000
     99      -4.7712      2.00000
    100      -4.7236      2.00000
    101      -4.6763      2.00000
    102      -4.6630      2.00000
    103      -4.6125      2.00000
    104      -4.5616      2.00000
    105      -4.5481      2.00000
    106      -4.5126      2.00000
    107      -4.4854      2.00000
    108      -4.4493      2.00000
    109      -4.2619      2.00000
    110      -4.2409      2.00000
    111      -4.2063      2.00000
    112      -4.2029      2.00000
    113      -4.1599      2.00000
    114      -4.0606      2.00000
    115      -4.0586      2.00000
    116      -4.0024      2.00000
    117      -3.4909      2.00000
    118      -3.2129      2.00000
    119      -3.0640      2.00000
    120      -2.9919      2.00000
    121      -2.6186      2.00000
    122      -2.6129      2.00000
    123      -2.5436      2.00000
    124      -2.5339      2.00000
    125      -2.4468      2.00000
    126      -2.4231      2.00000
    127      -2.4094      2.00000
    128      -2.3028      2.00000
    129      -2.3022      2.00000
    130      -2.2638      2.00000
    131      -2.2498      2.00000
    132      -2.1939      2.00000
    133      -2.1838      2.00000
    134      -2.1646      2.00000
    135      -2.1171      2.00000
    136      -2.1051      2.00000
    137      -2.0174      2.00000
    138      -2.0169      2.00000
    139      -1.9466      2.00000
    140      -1.9215      2.00000
    141      -1.8356      2.00000
    142      -1.8177      2.00000
    143      -1.7748      2.00000
    144      -1.7220      2.00000
    145      -1.4767      2.00000
    146      -1.4476      2.00000
    147      -1.2750      2.00000
    148      -1.2674      2.00000
    149      -1.1787      2.00000
    150      -1.1453      2.00000
    151      -1.0649      2.00000
    152      -1.0284      2.00001
    153      -1.0068      2.00005
    154      -0.8853      2.01506
    155      -0.8640      2.02846
    156      -0.8230      2.06392
    157       3.5484      0.00000
    158       3.5729      0.00000
    159       3.7212      0.00000
    160       3.7603      0.00000
    161       3.8018      0.00000
    162       3.8602      0.00000
    163       3.9230      0.00000
    164       3.9590      0.00000
    165       4.1968      0.00000
    166       4.2069      0.00000
    167       4.2894      0.00000
    168       4.3672      0.00000
    169       4.9105      0.00000
    170       5.3493      0.00000
    171       5.5833      0.00000
    172       5.7683      0.00000
    173       6.0287      0.00000
    174       6.1442      0.00000
    175       6.1573      0.00000
    176       6.3172      0.00000
    177       6.3361      0.00000
    178       6.4100      0.00000
    179       6.5729      0.00000
    180       6.7102      0.00000
    181       6.9487      0.00000
    182       6.9757      0.00000
    183       7.1229      0.00000
    184       7.1963      0.00000
    185       7.6626      0.00000
    186       7.6809      0.00000
    187       7.8114      0.00000
    188       7.9210      0.00000
    189       7.9335      0.00000
    190       8.0563      0.00000
    191       8.0914      0.00000
    192       8.1274      0.00000
    193       8.2224      0.00000
    194       8.2394      0.00000
    195       8.3938      0.00000
    196       8.5064      0.00000
    197       8.5410      0.00000
    198       8.6672      0.00000
    199       8.8129      0.00000
    200       8.8987      0.00000
    201       8.9011      0.00000
    202       9.0839      0.00000
    203       9.1811      0.00000
    204       9.2043      0.00000
    205       9.2534      0.00000
    206       9.4717      0.00000
    207       9.5545      0.00000
    208       9.6825      0.00000
    209       9.7507      0.00000
    210       9.8044      0.00000
    211       9.8843      0.00000
    212       9.9217      0.00000
    213       9.9907      0.00000
    214      10.0900      0.00000
    215      10.1246      0.00000
    216      10.2294      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9940      2.00000
      3     -21.9661      2.00000
      4     -21.9527      2.00000
      5     -21.8783      2.00000
      6     -21.8762      2.00000
      7     -21.8428      2.00000
      8     -21.8356      2.00000
      9     -21.8124      2.00000
     10     -21.8015      2.00000
     11     -21.7854      2.00000
     12     -21.7760      2.00000
     13     -20.0352      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0316      2.00000
     17     -19.7784      2.00000
     18     -19.7495      2.00000
     19     -19.7001      2.00000
     20     -19.6829      2.00000
     21     -19.6027      2.00000
     22     -19.6017      2.00000
     23     -19.5474      2.00000
     24     -19.5452      2.00000
     25     -19.5063      2.00000
     26     -19.5010      2.00000
     27     -19.4689      2.00000
     28     -19.4642      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4633      2.00000
     33      -9.8353      2.00000
     34      -9.8055      2.00000
     35      -9.7556      2.00000
     36      -9.7154      2.00000
     37      -9.6380      2.00000
     38      -9.6264      2.00000
     39      -9.5853      2.00000
     40      -9.5592      2.00000
     41      -9.3849      2.00000
     42      -9.2988      2.00000
     43      -9.2661      2.00000
     44      -9.2205      2.00000
     45      -8.7179      2.00000
     46      -8.7063      2.00000
     47      -8.5845      2.00000
     48      -8.5762      2.00000
     49      -8.4113      2.00000
     50      -8.3599      2.00000
     51      -8.3025      2.00000
     52      -8.2771      2.00000
     53      -8.2107      2.00000
     54      -8.1348      2.00000
     55      -8.1132      2.00000
     56      -7.9869      2.00000
     57      -7.5386      2.00000
     58      -7.5194      2.00000
     59      -7.4928      2.00000
     60      -7.4697      2.00000
     61      -7.3988      2.00000
     62      -7.3758      2.00000
     63      -7.3633      2.00000
     64      -7.3448      2.00000
     65      -7.0976      2.00000
     66      -7.0907      2.00000
     67      -7.0759      2.00000
     68      -7.0473      2.00000
     69      -6.7524      2.00000
     70      -6.6886      2.00000
     71      -6.6778      2.00000
     72      -6.6447      2.00000
     73      -6.5744      2.00000
     74      -6.5547      2.00000
     75      -6.4768      2.00000
     76      -6.4298      2.00000
     77      -6.3225      2.00000
     78      -6.3091      2.00000
     79      -6.2452      2.00000
     80      -6.2019      2.00000
     81      -5.9885      2.00000
     82      -5.9265      2.00000
     83      -5.8111      2.00000
     84      -5.7786      2.00000
     85      -5.6412      2.00000
     86      -5.6085      2.00000
     87      -5.5739      2.00000
     88      -5.5397      2.00000
     89      -5.5034      2.00000
     90      -5.4849      2.00000
     91      -5.4171      2.00000
     92      -5.3656      2.00000
     93      -5.2238      2.00000
     94      -5.1642      2.00000
     95      -5.1190      2.00000
     96      -5.1047      2.00000
     97      -4.8882      2.00000
     98      -4.8300      2.00000
     99      -4.7764      2.00000
    100      -4.7386      2.00000
    101      -4.6968      2.00000
    102      -4.6695      2.00000
    103      -4.6254      2.00000
    104      -4.6131      2.00000
    105      -4.5837      2.00000
    106      -4.5140      2.00000
    107      -4.4629      2.00000
    108      -4.4264      2.00000
    109      -4.2661      2.00000
    110      -4.2484      2.00000
    111      -4.2410      2.00000
    112      -4.2167      2.00000
    113      -4.1153      2.00000
    114      -4.0410      2.00000
    115      -4.0114      2.00000
    116      -3.8819      2.00000
    117      -3.3346      2.00000
    118      -3.1311      2.00000
    119      -2.9354      2.00000
    120      -2.8810      2.00000
    121      -2.8044      2.00000
    122      -2.7642      2.00000
    123      -2.6225      2.00000
    124      -2.5359      2.00000
    125      -2.4785      2.00000
    126      -2.4233      2.00000
    127      -2.3661      2.00000
    128      -2.3339      2.00000
    129      -2.2978      2.00000
    130      -2.2733      2.00000
    131      -2.2435      2.00000
    132      -2.2125      2.00000
    133      -2.1747      2.00000
    134      -2.1130      2.00000
    135      -2.0784      2.00000
    136      -2.0487      2.00000
    137      -2.0134      2.00000
    138      -1.9911      2.00000
    139      -1.9611      2.00000
    140      -1.9287      2.00000
    141      -1.8615      2.00000
    142      -1.8005      2.00000
    143      -1.7550      2.00000
    144      -1.7389      2.00000
    145      -1.4827      2.00000
    146      -1.4483      2.00000
    147      -1.3478      2.00000
    148      -1.2883      2.00000
    149      -1.2337      2.00000
    150      -1.1693      2.00000
    151      -1.1342      2.00000
    152      -1.1053      2.00000
    153      -0.9558      2.00081
    154      -0.8920      2.01204
    155      -0.8305      2.05798
    156      -0.7747      2.02675
    157       3.5955      0.00000
    158       3.6406      0.00000
    159       3.7016      0.00000
    160       3.7617      0.00000
    161       3.8257      0.00000
    162       3.8755      0.00000
    163       3.9048      0.00000
    164       3.9477      0.00000
    165       4.1305      0.00000
    166       4.2147      0.00000
    167       4.2621      0.00000
    168       4.3308      0.00000
    169       5.0678      0.00000
    170       5.4354      0.00000
    171       5.5032      0.00000
    172       5.7119      0.00000
    173       5.8471      0.00000
    174       5.9909      0.00000
    175       6.0466      0.00000
    176       6.1660      0.00000
    177       6.3454      0.00000
    178       6.3967      0.00000
    179       6.4610      0.00000
    180       6.6037      0.00000
    181       7.0559      0.00000
    182       7.1059      0.00000
    183       7.2680      0.00000
    184       7.3399      0.00000
    185       7.6647      0.00000
    186       7.7632      0.00000
    187       7.8532      0.00000
    188       7.9512      0.00000
    189       8.0366      0.00000
    190       8.0692      0.00000
    191       8.1403      0.00000
    192       8.2210      0.00000
    193       8.3412      0.00000
    194       8.3692      0.00000
    195       8.4286      0.00000
    196       8.4790      0.00000
    197       8.6130      0.00000
    198       8.6651      0.00000
    199       8.8267      0.00000
    200       8.9433      0.00000
    201       9.0515      0.00000
    202       9.1141      0.00000
    203       9.1678      0.00000
    204       9.2751      0.00000
    205       9.3038      0.00000
    206       9.4122      0.00000
    207       9.5104      0.00000
    208       9.5720      0.00000
    209       9.6617      0.00000
    210       9.7460      0.00000
    211       9.8146      0.00000
    212       9.8995      0.00000
    213       9.9865      0.00000
    214      10.0333      0.00000
    215      10.1105      0.00000
    216      10.1523      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.562   0.000   5.133
  2        1.572   3.562   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.556   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.128
 15        1.570   3.559   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.132
 18        1.570   3.562   0.000   5.132
 19        1.570   3.561   0.000   5.131
 20        1.570   3.561   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.562   0.000   5.133
 24        1.570   3.562   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.663
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.663
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.756   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.879
 74        1.232   2.649   0.000   3.881
 75        1.232   2.648   0.000   3.880
 76        1.232   2.647   0.000   3.879
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.264  39.663 249.871

    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    1.19: real time    1.19
    STRESS:  cpu time    2.16: real time    2.16
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.92064 -2965.32030 -3818.94781     0.00001    -0.00012    -0.00022
  Hartree  3196.43964  3660.99108  3275.12625    -0.00000    -0.00002    -0.00003
  E(xc)   -1437.39896 -1434.99975 -1436.87564    -0.00000     0.00000     0.00000
  Local   -3194.91876 -4499.78093 -3309.65544    -0.00000     0.00008     0.00018
  n-local  -948.36097  -979.41174  -965.25931     0.00196     0.01208     0.00820
  augment   313.69636   319.30089   317.86692     0.00000     0.00000    -0.00000
  Kinetic  5261.19076  5254.24638  5293.36582     0.00389    -0.04620    -0.02993
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.92118     0.21936     0.81452     0.00000     0.00000     0.00000
  in kB       1.93143     0.45994     1.70780     0.00000     0.00000     0.00000
  external pressure =        1.37 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.706E-04 0.374E-03 -.434E-04
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.696E-04 -.374E-03 -.451E-04
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.697E-04 -.374E-03 -.433E-04
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.706E-04 0.374E-03 -.451E-04
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   -.505E-03 -.673E-04 0.537E-04
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.504E-03 0.673E-04 0.518E-04
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.504E-03 0.674E-04 0.536E-04
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.505E-03 -.673E-04 0.519E-04
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.396E-03 -.424E-05 -.151E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.394E-03 0.424E-05 -.156E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.394E-03 0.425E-05 -.151E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.396E-03 -.423E-05 -.156E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.996E-04 0.282E-03 -.183E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.999E-04 -.282E-03 -.188E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.998E-04 -.282E-03 -.183E-03
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.996E-04 0.282E-03 -.188E-03
   -.820E+02 -.160E+03 -.484E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.214E-03 0.434E-03 -.537E-03
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.212E-03 -.434E-03 -.537E-03
   -.820E+02 0.160E+03 -.484E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.212E-03 -.434E-03 -.537E-03
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.214E-03 0.434E-03 -.537E-03
   0.996E+01 -.161E+03 0.413E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.339E+02   -.175E-03 0.321E-03 0.405E-03
   -.996E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   0.177E-03 -.320E-03 0.410E-03
   0.996E+01 0.161E+03 0.414E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   -.177E-03 -.320E-03 0.405E-03
   -.996E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   0.175E-03 0.320E-03 0.410E-03
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.185E-03 -.504E-03 -.364E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.185E-03 0.504E-03 -.366E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.185E-03 0.504E-03 -.364E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.185E-03 -.504E-03 -.366E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   -.131E-03 -.294E-03 0.442E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.132E-03 0.294E-03 0.440E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.132E-03 0.294E-03 0.442E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.131E-03 -.294E-03 0.440E-03
   -.271E+02 0.110E+03 -.468E+01   0.274E+02 -.118E+03 0.453E+01   -.290E+00 0.777E+01 0.151E+00   0.152E-03 -.511E-03 -.232E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.290E+00 -.777E+01 0.151E+00   -.151E-03 0.511E-03 -.230E-03
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.290E+00 -.777E+01 0.151E+00   0.151E-03 0.511E-03 -.232E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.290E+00 0.777E+01 0.151E+00   -.152E-03 -.511E-03 -.230E-03
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   0.323E-04 -.474E-04 -.321E-04
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.322E-04 0.474E-04 -.327E-04
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.321E-04 0.473E-04 -.321E-04
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.323E-04 -.474E-04 -.327E-04
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.182E-04 -.192E-05 0.260E-04
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.183E-04 0.192E-05 0.256E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.183E-04 0.191E-05 0.260E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.182E-04 -.193E-05 0.257E-04
   -.709E+01 0.548E+02 -.744E+00   0.740E+01 -.604E+02 0.646E+00   -.312E+00 0.569E+01 0.946E-01   0.209E-04 -.617E-04 0.116E-04
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   -.207E-04 0.617E-04 0.122E-04
   -.709E+01 -.548E+02 -.744E+00   0.740E+01 0.604E+02 0.646E+00   -.312E+00 -.569E+01 0.946E-01   0.206E-04 0.617E-04 0.117E-04
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   -.209E-04 -.617E-04 0.122E-04
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.147E-04 -.731E-04 -.582E-06
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.150E-04 0.731E-04 -.330E-06
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.150E-04 0.731E-04 -.600E-06
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.147E-04 -.731E-04 -.315E-06
   0.360E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.451E-04 0.735E-04 0.534E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.449E-04 -.735E-04 0.535E-04
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.449E-04 -.735E-04 0.534E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.451E-04 0.735E-04 0.535E-04
   -.389E+02 0.801E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.370E-04 0.370E-04 -.559E-04
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.368E-04 -.370E-04 -.552E-04
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.368E-04 -.370E-04 -.559E-04
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.369E-04 0.369E-04 -.552E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.527E-04 -.693E-04 0.121E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.524E-04 0.693E-04 0.129E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.524E-04 0.693E-04 0.121E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.527E-04 -.693E-04 0.129E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.659E-04 0.437E-04 0.486E-05
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.657E-04 -.437E-04 0.559E-05
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.657E-04 -.437E-04 0.486E-05
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.659E-04 0.437E-04 0.559E-05
   -.511E+02 0.347E+00 0.463E+02   0.561E+02 0.113E+00 -.493E+02   -.495E+01 -.466E+00 0.294E+01   0.266E-03 0.845E-04 -.861E-04
   0.511E+02 -.347E+00 0.463E+02   -.561E+02 -.113E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.267E-03 -.845E-04 -.839E-04
   -.511E+02 -.347E+00 0.463E+02   0.561E+02 -.113E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   0.267E-03 -.846E-04 -.862E-04
   0.511E+02 0.347E+00 0.463E+02   -.561E+02 0.113E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.266E-03 0.845E-04 -.838E-04
   0.140E+03 0.201E+02 0.404E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.489E-03 -.550E-05 0.365E-03
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.487E-03 0.549E-05 0.368E-03
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.487E-03 0.542E-05 0.365E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.489E-03 -.556E-05 0.368E-03
   -.310E+02 0.555E+01 -.111E+01   0.304E+02 -.569E+01 0.990E+00   0.642E+00 0.145E+00 0.116E+00   0.205E-03 0.207E-03 0.633E-04
   0.310E+02 -.555E+01 -.111E+01   -.304E+02 0.569E+01 0.990E+00   -.642E+00 -.145E+00 0.116E+00   -.202E-03 -.207E-03 0.565E-04
   -.310E+02 -.555E+01 -.111E+01   0.304E+02 0.569E+01 0.990E+00   0.642E+00 -.145E+00 0.116E+00   0.201E-03 -.207E-03 0.634E-04
   0.310E+02 0.555E+01 -.111E+01   -.304E+02 -.569E+01 0.990E+00   -.642E+00 0.145E+00 0.116E+00   -.205E-03 0.207E-03 0.563E-04
 -----------------------------------------------------------------------------------------------
   0.102E-03 0.314E-02 -.869E+02   -.238E-12 -.359E-12 -.178E-13   -.355E-14 0.115E-13 0.868E+02   -.346E-07 0.514E-06 -.101E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008479      0.000565      0.002549
      5.85174      4.41008      7.77832         0.008479     -0.000565      0.002549
      7.23227      0.58482      2.05292        -0.008479     -0.000565      0.002549
      1.49040      7.06570      7.77832         0.008479      0.000565      0.002549
      1.17849      1.78907      2.03720        -0.002006      0.006568      0.002502
      7.54419      5.86146      7.76259         0.002006     -0.006568      0.002502
      5.53982      2.03619      2.03720        -0.002006     -0.006568      0.002502
      3.18285      5.61433      7.76259         0.002006      0.006568      0.002502
      3.88750      5.58035      0.47905        -0.001526      0.001349     -0.001354
      4.83517      2.07017      6.20445         0.001526     -0.001349     -0.001354
      8.24884      5.89543      0.47905        -0.001526     -0.001349     -0.001354
      0.47384      1.75509      6.20445         0.001526      0.001349     -0.001354
      2.19921      7.04183      0.44383         0.003133     -0.000372     -0.000951
      6.52346      0.60869      6.16923        -0.003133      0.000372     -0.000951
      6.56055      4.43396      0.44383         0.003133      0.000372     -0.000951
      2.16213      3.21657      6.16923        -0.003133     -0.000372     -0.000951
      4.95944      4.93485      3.06032         0.001949     -0.004413     -0.005880
      3.76324      2.71567      8.78572        -0.001949      0.004413     -0.005880
      0.59810      6.54093      3.06032         0.001949      0.004413     -0.005880
      8.12457      1.10959      8.78572        -0.001949     -0.004413     -0.005880
      4.40000      4.87738      5.22096        -0.000060     -0.006222      0.002210
      4.32268      2.77314     10.94636         0.000060      0.006222      0.002210
      0.03866      6.59841      5.22096        -0.000060      0.006222      0.002210
      8.68401      1.05212     10.94636         0.000060     -0.006222      0.002210
      2.37244      2.12406      1.73943         0.014504     -0.016257     -0.013874
      6.35023      5.52646      7.46483        -0.014504      0.016257     -0.013874
      6.73378      1.70120      1.73943         0.014504      0.016257     -0.013874
      1.98889      5.94933      7.46483        -0.014504     -0.016257     -0.013874
      2.81168      6.04831      0.95156        -0.005384     -0.007284      0.013106
      5.91099      1.60222      6.67695         0.005384      0.007284      0.013106
      7.17302      5.42748      0.95156        -0.005384      0.007284      0.013106
      1.54966      2.22304      6.67695         0.005384     -0.007284      0.013106
      4.70718      4.30298      4.13649        -0.000817      0.014635      0.005251
      4.01549      3.34754      9.86189         0.000817     -0.014635      0.005251
      0.34584      7.17281      4.13649        -0.000817     -0.014635      0.005251
      8.37683      0.47772      9.86189         0.000817      0.014635      0.005251
      2.98832      1.39735      1.17067        -0.000994      0.002204      0.001071
      5.73435      6.25318      6.89606         0.000994     -0.002204      0.001071
      7.34966      2.42791      1.17067        -0.000994     -0.002204      0.001071
      1.37301      5.22261      6.89606         0.000994      0.002204      0.001071
      2.37727      5.57205      1.85315         0.000288      0.001143     -0.000522
      6.34540      2.07847      7.57855        -0.000288     -0.001143     -0.000522
      6.73861      5.90374      1.85315         0.000288     -0.001143     -0.000522
      1.98406      1.74679      7.57855        -0.000288      0.001143     -0.000522
      4.76269      3.19589      4.11436        -0.000188      0.000974     -0.001223
      3.95998      4.45464      9.83976         0.000188     -0.000974     -0.001223
      0.40136      0.62937      4.11436        -0.000188     -0.000974     -0.001223
      8.32132      7.02115      9.83976         0.000188      0.000974     -0.001223
      0.71609      4.85159      3.46300        -0.000749      0.002387      0.001404
      8.00658      2.79893      9.18840         0.000749     -0.002387      0.001404
      5.07743      6.62420      3.46300        -0.000749     -0.002387      0.001404
      3.64524      1.02633      9.18840         0.000749      0.002387      0.001404
      0.74117      3.15247      3.13074        -0.002837      0.007588      0.007872
      7.98150      4.49805      8.85614         0.002837     -0.007588      0.007872
      5.10251      0.67279      3.13074        -0.002837     -0.007588      0.007872
      3.62016      6.97773      8.85614         0.002837      0.007588      0.007872
      1.38574      3.72703      4.60455        -0.002726      0.002696     -0.006964
      7.33694      3.92350     10.32994         0.002726     -0.002696     -0.006964
      5.74708      0.09823      4.60455        -0.002726     -0.002696     -0.006964
      2.97560      7.55229     10.32994         0.002726      0.002696     -0.006964
      7.95018      4.68042      4.99747         0.003624     -0.003867     -0.001600
      0.77249      2.97011     10.72287        -0.003624      0.003867     -0.001600
      3.58884      6.79537      4.99747         0.003624      0.003867     -0.001600
      5.13383      0.85515     10.72287        -0.003624     -0.003867     -0.001600
      8.13240      3.03149      5.17369        -0.000637      0.006793     -0.003884
      0.59027      4.61903     10.89909         0.000637     -0.006793     -0.003884
      3.77106      0.79377      5.17369        -0.000637     -0.006793     -0.003884
      4.95161      6.85675     10.89909         0.000637      0.006793     -0.003884
      0.63090      3.88174      3.88237         0.009286     -0.005337     -0.001346
      8.09177      3.76879      9.60776        -0.009286      0.005337     -0.001346
      4.99224      7.59405      3.88237         0.009286      0.005337     -0.001346
      3.73043      0.05648      9.60776        -0.009286     -0.005337     -0.001346
      8.04581      3.79255      4.47702        -0.010600     -0.004177      0.003332
      0.67686      3.85797     10.20242         0.010600      0.004177      0.003332
      3.68447      0.03271      4.47702        -0.010600      0.004177      0.003332
      5.03820      7.61781     10.20242         0.010600     -0.004177      0.003332
      4.72373      3.82033      1.26521         0.000620      0.000658     -0.001700
      3.99894      3.83020      6.99060        -0.000620     -0.000658     -0.001700
      0.36239      0.00493      1.26521         0.000620     -0.000658     -0.001700
      8.36028      7.64559      6.99060        -0.000620      0.000658     -0.001700
 -----------------------------------------------------------------------------------
    total drift:                                0.000102      0.003136     -0.158479


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62192069 eV

  energy  without entropy=     -482.63916894  energy(sigma->0) =     -482.62767011



--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------




Found    60 degrees of freedom:


        Directions for atom     1:
        --------------------------

              1.0000000000000000      0.0000000000000000      0.0000000000000000
              0.0000000000000000      1.0000000000000000      0.0000000000000000
              0.0000000000000000      0.0000000000000000      1.0000000000000000


        Directions for atom     5:
        --------------------------

              1.0000000000000000      0.0000000000000000      0.0000000000000000
              0.0000000000000000      1.0000000000000000      0.0000000000000000
              0.0000000000000000      0.0000000000000000      1.0000000000000000


        Directions for atom     9:
        --------------------------

              1.0000000000000000      0.0000000000000000      0.0000000000000000
              0.0000000000000000      1.0000000000000000      0.0000000000000000
              0.0000000000000000      0.0000000000000000      1.0000000000000000


        Directions for atom    13:
        --------------------------

              1.0000000000000000      0.0000000000000000      0.0000000000000000
              0.0000000000000000      1.0000000000000000      0.0000000000000000
              0.0000000000000000      0.0000000000000000      1.0000000000000000


        Directions for atom    17:
        --------------------------

              1.0000000000000000      0.0000000000000000      0.0000000000000000
              0.0000000000000000      1.0000000000000000      0.0000000000000000
              0.0000000000000000      0.0000000000000000      1.0000000000000000


        Directions for atom    21:
        --------------------------

              1.0000000000000000      0.0000000000000000      0.0000000000000000
              0.0000000000000000      1.0000000000000000      0.0000000000000000
              0.0000000000000000      0.0000000000000000      1.0000000000000000


        Directions for atom    25:
        --------------------------

              1.0000000000000000      0.0000000000000000      0.0000000000000000
              0.0000000000000000      1.0000000000000000      0.0000000000000000
              0.0000000000000000      0.0000000000000000      1.0000000000000000


        Directions for atom    29:
        --------------------------

              1.0000000000000000      0.0000000000000000      0.0000000000000000
              0.0000000000000000      1.0000000000000000      0.0000000000000000
              0.0000000000000000      0.0000000000000000      1.0000000000000000


        Directions for atom    33:
        --------------------------

              1.0000000000000000      0.0000000000000000      0.0000000000000000
              0.0000000000000000      1.0000000000000000      0.0000000000000000
              0.0000000000000000      0.0000000000000000      1.0000000000000000


        Directions for atom    37:
        --------------------------

              1.0000000000000000      0.0000000000000000      0.0000000000000000
              0.0000000000000000      1.0000000000000000      0.0000000000000000
              0.0000000000000000      0.0000000000000000      1.0000000000000000


        Directions for atom    41:
        --------------------------

              1.0000000000000000      0.0000000000000000      0.0000000000000000
              0.0000000000000000      1.0000000000000000      0.0000000000000000
              0.0000000000000000      0.0000000000000000      1.0000000000000000


        Directions for atom    45:
        --------------------------

              1.0000000000000000      0.0000000000000000      0.0000000000000000
              0.0000000000000000      1.0000000000000000      0.0000000000000000
              0.0000000000000000      0.0000000000000000      1.0000000000000000


        Directions for atom    49:
        --------------------------

              1.0000000000000000      0.0000000000000000      0.0000000000000000
              0.0000000000000000      1.0000000000000000      0.0000000000000000
              0.0000000000000000      0.0000000000000000      1.0000000000000000


        Directions for atom    53:
        --------------------------

              1.0000000000000000      0.0000000000000000      0.0000000000000000
              0.0000000000000000      1.0000000000000000      0.0000000000000000
              0.0000000000000000      0.0000000000000000      1.0000000000000000


        Directions for atom    57:
        --------------------------

              1.0000000000000000      0.0000000000000000      0.0000000000000000
              0.0000000000000000      1.0000000000000000      0.0000000000000000
              0.0000000000000000      0.0000000000000000      1.0000000000000000


        Directions for atom    61:
        --------------------------

              1.0000000000000000      0.0000000000000000      0.0000000000000000
              0.0000000000000000      1.0000000000000000      0.0000000000000000
              0.0000000000000000      0.0000000000000000      1.0000000000000000


        Directions for atom    65:
        --------------------------

              1.0000000000000000      0.0000000000000000      0.0000000000000000
              0.0000000000000000      1.0000000000000000      0.0000000000000000
              0.0000000000000000      0.0000000000000000      1.0000000000000000


        Directions for atom    69:
        --------------------------

              1.0000000000000000      0.0000000000000000      0.0000000000000000
              0.0000000000000000      1.0000000000000000      0.0000000000000000
              0.0000000000000000      0.0000000000000000      1.0000000000000000


        Directions for atom    73:
        --------------------------

              1.0000000000000000      0.0000000000000000      0.0000000000000000
              0.0000000000000000      1.0000000000000000      0.0000000000000000
              0.0000000000000000      0.0000000000000000      1.0000000000000000


        Directions for atom    77:
        --------------------------

              1.0000000000000000      0.0000000000000000      0.0000000000000000
              0.0000000000000000      1.0000000000000000      0.0000000000000000
              0.0000000000000000      0.0000000000000000      1.0000000000000000
        Strain: 6 additional degrees of freedom
        ---------------------------------------
 Finite differences:
   Step               POTIM =    7.4999999999999997E-003
   Degrees of freedom DOF   =           66
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1486917670
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7880938350,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2v.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2v.

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000    -0.500000
    3    -1.000000   180.000000     1.000000     0.000000     0.000000    -0.500000    -0.500000    -0.500000
    4    -1.000000   180.000000     0.000000     1.000000     0.000000    -0.500000    -0.500000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      4.000000
  0.000000  0.333333  0.250000      4.000000
  0.333333  0.333333  0.250000      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.037930  0.000000  0.021833      4.000000
  0.000000  0.043570  0.021833      4.000000
  0.037930  0.043570  0.021833      8.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.33: real time    0.33
     LOOP+:  cpu time   37.42: real time   43.96


----------------------------------------- Iteration    2(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    1.84: real time    1.84
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.92: real time    1.92

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.1114570E+00  (-0.5135472E+00)
 number of electron     312.0021568 magnetization 
 augmentation part       51.7514491 magnetization 

 Broyden mixing:
  rms(total) = 0.26488E+00    rms(broyden)= 0.26471E+00
  rms(prec ) = 0.30421E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10590.40988810
  -Hartree energ DENC   =    -10108.61903366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1343.03784236
  PAW double counting   =     28141.80637249   -28902.94664477
  entropy T*S    EENTRO =         0.02046746
  eigenvalues    EBANDS =     -2589.20876021
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.73337704 eV

  energy without entropy =     -482.75384450  energy(sigma->0) =     -482.74019953


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    2.08: real time    2.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.14: real time    2.15

 eigenvalue-minimisations  :  2352
 total energy-change (2. order) : 0.1113769E+00  (-0.3829278E-01)
 number of electron     312.0021531 magnetization 
 augmentation part       51.5769689 magnetization 

 Broyden mixing:
  rms(total) = 0.11441E+00    rms(broyden)= 0.11439E+00
  rms(prec ) = 0.12846E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3473
  1.3473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10590.40988810
  -Hartree energ DENC   =    -10136.78037239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1344.73103243
  PAW double counting   =     28088.20810420   -28851.41956054
  entropy T*S    EENTRO =         0.01812541
  eigenvalues    EBANDS =     -2560.55570858
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62200018 eV

  energy without entropy =     -482.64012558  energy(sigma->0) =     -482.62804198


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    1.85: real time    1.85
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.91: real time    1.92

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) : 0.1942394E-01  (-0.5643988E-02)
 number of electron     312.0021526 magnetization 
 augmentation part       51.5355447 magnetization 

 Broyden mixing:
  rms(total) = 0.45915E-01    rms(broyden)= 0.45894E-01
  rms(prec ) = 0.51794E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4493
  1.1807  1.7178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10590.40988810
  -Hartree energ DENC   =    -10145.79937897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1345.27971964
  PAW double counting   =     28033.04886409   -28795.16113537
  entropy T*S    EENTRO =         0.01827712
  eigenvalues    EBANDS =     -2553.16530204
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.60257624 eV

  energy without entropy =     -482.62085336  energy(sigma->0) =     -482.60866861


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    2.14: real time    2.14
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.20: real time    2.21

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.3609071E-02  (-0.9253801E-03)
 number of electron     312.0021527 magnetization 
 augmentation part       51.5521315 magnetization 

 Broyden mixing:
  rms(total) = 0.17898E-01    rms(broyden)= 0.17889E-01
  rms(prec ) = 0.20392E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4024
  2.2182  0.9944  0.9944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10590.40988810
  -Hartree energ DENC   =    -10145.72909048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1345.25849703
  PAW double counting   =     28003.93824389   -28765.18699747
  entropy T*S    EENTRO =         0.01847544
  eigenvalues    EBANDS =     -2554.07447487
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.59896717 eV

  energy without entropy =     -482.61744261  energy(sigma->0) =     -482.60512565


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    1.78: real time    1.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.84: real time    1.85

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.4930330E-03  (-0.1727377E-03)
 number of electron     312.0021528 magnetization 
 augmentation part       51.5484422 magnetization 

 Broyden mixing:
  rms(total) = 0.55412E-02    rms(broyden)= 0.55381E-02
  rms(prec ) = 0.63810E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3813
  2.2937  1.1209  1.1209  0.9898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10590.40988810
  -Hartree energ DENC   =    -10147.16108941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1345.34222334
  PAW double counting   =     27994.06224667   -28754.91789690
  entropy T*S    EENTRO =         0.01839320
  eigenvalues    EBANDS =     -2553.11873033
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.59847413 eV

  energy without entropy =     -482.61686734  energy(sigma->0) =     -482.60460520


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    2.07: real time    2.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.13: real time    2.14

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) :-0.9726864E-07  (-0.3122368E-04)
 number of electron     312.0021528 magnetization 
 augmentation part       51.5466693 magnetization 

 Broyden mixing:
  rms(total) = 0.29100E-02    rms(broyden)= 0.29081E-02
  rms(prec ) = 0.33599E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4091
  2.3535  1.6947  1.0715  0.9628  0.9628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10590.40988810
  -Hartree energ DENC   =    -10147.53265598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1345.35876520
  PAW double counting   =     27994.51789857   -28755.29837058
  entropy T*S    EENTRO =         0.01831553
  eigenvalues    EBANDS =     -2552.83880626
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.59847423 eV

  energy without entropy =     -482.61678976  energy(sigma->0) =     -482.60457941


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   7)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    2.15: real time    2.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.23: real time    2.24

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) :-0.2650274E-05  (-0.5648453E-05)
 number of electron     312.0021528 magnetization 
 augmentation part       51.5481018 magnetization 

 Broyden mixing:
  rms(total) = 0.10974E-02    rms(broyden)= 0.10964E-02
  rms(prec ) = 0.12948E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4410
  2.3792  2.1240  1.1889  1.0496  0.9521  0.9521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10590.40988810
  -Hartree energ DENC   =    -10147.52414689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1345.35321492
  PAW double counting   =     27995.22188637   -28755.98157428
  entropy T*S    EENTRO =         0.01830658
  eigenvalues    EBANDS =     -2552.86254288
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.59847688 eV

  energy without entropy =     -482.61678346  energy(sigma->0) =     -482.60457907


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   8)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    2.12: real time    2.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.18: real time    2.19

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.3630158E-05  (-0.1475753E-05)
 number of electron     312.0021528 magnetization 
 augmentation part       51.5482916 magnetization 

 Broyden mixing:
  rms(total) = 0.46245E-03    rms(broyden)= 0.46223E-03
  rms(prec ) = 0.58347E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4335
  2.5130  2.2971  1.2758  1.0763  0.9679  0.9522  0.9522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10590.40988810
  -Hartree energ DENC   =    -10147.61655977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1345.35570654
  PAW double counting   =     27995.87970399   -28756.63595338
  entropy T*S    EENTRO =         0.01829089
  eigenvalues    EBANDS =     -2552.77604807
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.59848051 eV

  energy without entropy =     -482.61677140  energy(sigma->0) =     -482.60457747


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   9)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    1.93: real time    1.93
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.96: real time    1.97

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.4863746E-06  (-0.3446753E-06)
 number of electron     312.0021528 magnetization 
 augmentation part       51.5482916 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10590.40988810
  -Hartree energ DENC   =    -10147.67075405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1345.35816223
  PAW double counting   =     27996.10140101   -28756.85744379
  entropy T*S    EENTRO =         0.01827872
  eigenvalues    EBANDS =     -2552.72450442
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.59848100 eV

  energy without entropy =     -482.61675972  energy(sigma->0) =     -482.60457391


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.9305
   2-  1s   -505.9305
   3-  1s   -505.9305
   4-  1s   -505.9305
   5-  1s   -506.0763
   6-  1s   -506.0763
   7-  1s   -506.0763
   8-  1s   -506.0763
   9-  1s   -506.0826
  10-  1s   -506.0826
  11-  1s   -506.0826
  12-  1s   -506.0826
  13-  1s   -506.2025
  14-  1s   -506.2025
  15-  1s   -506.2026
  16-  1s   -506.2025
  17-  1s   -506.0298
  18-  1s   -506.0297
  19-  1s   -506.0298
  20-  1s   -506.0298
  21-  1s   -505.9700
  22-  1s   -505.9700
  23-  1s   -505.9700
  24-  1s   -505.9700
  25-  1s   -267.3343
  26-  1s   -267.3343
  27-  1s   -267.3343
  28-  1s   -267.3343
  29-  1s   -267.4470
  30-  1s   -267.4470
  31-  1s   -267.4470
  32-  1s   -267.4470
  33-  1s   -267.3264
  34-  1s   -267.3264
  35-  1s   -267.3264
  36-  1s   -267.3264
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3628
  70-  1s   -378.3628
  71-  1s   -378.3628
  72-  1s   -378.3628
  73-  1s   -376.6758
  74-  1s   -376.6758
  75-  1s   -376.6758
  76-  1s   -376.6758
  77-  1s  -9518.6187  2s  -1152.0589  2p   -997.7096  3s   -123.6390  3p    -77.8360
     
  78-  1s  -9518.6187  2s  -1152.0589  2p   -997.7096  3s   -123.6390  3p    -77.8360
     
  79-  1s  -9518.6187  2s  -1152.0589  2p   -997.7096  3s   -123.6390  3p    -77.8360
     
  80-  1s  -9518.6187  2s  -1152.0589  2p   -997.7096  3s   -123.6390  3p    -77.8360
     

 E-fermi :  -0.7511     XC(G=0):  -8.6352     alpha+bet : -6.5353


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0496      2.00000
      2     -21.9953      2.00000
      3     -21.9157      2.00000
      4     -21.9119      2.00000
      5     -21.8672      2.00000
      6     -21.8659      2.00000
      7     -21.8611      2.00000
      8     -21.8507      2.00000
      9     -21.8070      2.00000
     10     -21.7709      2.00000
     11     -21.7541      2.00000
     12     -21.7483      2.00000
     13     -19.9959      2.00000
     14     -19.9857      2.00000
     15     -19.9831      2.00000
     16     -19.9825      2.00000
     17     -19.8425      2.00000
     18     -19.7878      2.00000
     19     -19.6575      2.00000
     20     -19.6504      2.00000
     21     -19.5978      2.00000
     22     -19.5954      2.00000
     23     -19.5885      2.00000
     24     -19.5855      2.00000
     25     -19.5402      2.00000
     26     -19.4921      2.00000
     27     -19.4597      2.00000
     28     -19.4585      2.00000
     29     -14.5247      2.00000
     30     -14.5237      2.00000
     31     -14.5174      2.00000
     32     -14.5166      2.00000
     33      -9.9592      2.00000
     34      -9.9068      2.00000
     35      -9.8864      2.00000
     36      -9.8319      2.00000
     37      -9.7643      2.00000
     38      -9.7009      2.00000
     39      -9.6289      2.00000
     40      -9.6218      2.00000
     41      -9.2919      2.00000
     42      -9.1879      2.00000
     43      -9.1640      2.00000
     44      -9.0699      2.00000
     45      -8.6084      2.00000
     46      -8.6079      2.00000
     47      -8.6075      2.00000
     48      -8.5841      2.00000
     49      -8.5273      2.00000
     50      -8.5128      2.00000
     51      -8.2594      2.00000
     52      -8.2391      2.00000
     53      -8.2288      2.00000
     54      -8.2269      2.00000
     55      -7.8482      2.00000
     56      -7.6444      2.00000
     57      -7.6362      2.00000
     58      -7.6118      2.00000
     59      -7.5700      2.00000
     60      -7.4476      2.00000
     61      -7.4299      2.00000
     62      -7.4209      2.00000
     63      -7.3903      2.00000
     64      -7.3680      2.00000
     65      -7.1523      2.00000
     66      -7.1397      2.00000
     67      -7.1298      2.00000
     68      -7.0490      2.00000
     69      -6.8231      2.00000
     70      -6.7876      2.00000
     71      -6.7659      2.00000
     72      -6.7598      2.00000
     73      -6.6723      2.00000
     74      -6.5900      2.00000
     75      -6.5194      2.00000
     76      -6.4258      2.00000
     77      -6.2927      2.00000
     78      -6.2251      2.00000
     79      -6.1336      2.00000
     80      -6.0986      2.00000
     81      -6.0670      2.00000
     82      -5.9235      2.00000
     83      -5.7911      2.00000
     84      -5.7446      2.00000
     85      -5.7102      2.00000
     86      -5.6277      2.00000
     87      -5.5906      2.00000
     88      -5.5606      2.00000
     89      -5.5040      2.00000
     90      -5.4511      2.00000
     91      -5.4344      2.00000
     92      -5.4186      2.00000
     93      -5.3371      2.00000
     94      -5.2830      2.00000
     95      -5.1841      2.00000
     96      -5.1095      2.00000
     97      -5.0350      2.00000
     98      -5.0055      2.00000
     99      -4.8800      2.00000
    100      -4.8241      2.00000
    101      -4.8095      2.00000
    102      -4.6946      2.00000
    103      -4.6389      2.00000
    104      -4.6240      2.00000
    105      -4.5773      2.00000
    106      -4.5412      2.00000
    107      -4.4981      2.00000
    108      -4.4776      2.00000
    109      -4.3242      2.00000
    110      -4.3070      2.00000
    111      -4.2561      2.00000
    112      -4.1937      2.00000
    113      -4.1584      2.00000
    114      -3.9574      2.00000
    115      -3.8390      2.00000
    116      -3.8371      2.00000
    117      -3.7858      2.00000
    118      -3.3893      2.00000
    119      -3.0187      2.00000
    120      -2.8823      2.00000
    121      -2.8467      2.00000
    122      -2.7550      2.00000
    123      -2.7040      2.00000
    124      -2.6974      2.00000
    125      -2.6173      2.00000
    126      -2.5341      2.00000
    127      -2.5068      2.00000
    128      -2.4740      2.00000
    129      -2.3982      2.00000
    130      -2.3569      2.00000
    131      -2.3276      2.00000
    132      -2.3256      2.00000
    133      -2.2378      2.00000
    134      -2.2073      2.00000
    135      -2.1423      2.00000
    136      -2.1280      2.00000
    137      -2.1199      2.00000
    138      -2.0969      2.00000
    139      -1.9140      2.00000
    140      -1.9059      2.00000
    141      -1.8738      2.00000
    142      -1.6903      2.00000
    143      -1.6761      2.00000
    144      -1.6716      2.00000
    145      -1.4006      2.00000
    146      -1.3514      2.00000
    147      -1.3513      2.00000
    148      -1.2932      2.00000
    149      -1.2894      2.00000
    150      -1.2689      2.00000
    151      -1.2195      2.00000
    152      -1.1140      2.00000
    153      -1.0837      2.00003
    154      -0.8743      2.07090
    155      -0.8160      1.88196
    156      -0.7639      1.21456
    157       3.5265      0.00000
    158       3.5658      0.00000
    159       3.6325      0.00000
    160       3.6938      0.00000
    161       3.7119      0.00000
    162       3.8286      0.00000
    163       3.9408      0.00000
    164       3.9881      0.00000
    165       4.0544      0.00000
    166       4.0611      0.00000
    167       4.1346      0.00000
    168       4.3135      0.00000
    169       4.5282      0.00000
    170       5.0123      0.00000
    171       5.5993      0.00000
    172       5.7659      0.00000
    173       6.0000      0.00000
    174       6.0355      0.00000
    175       6.2375      0.00000
    176       6.3045      0.00000
    177       6.4853      0.00000
    178       6.5123      0.00000
    179       6.6459      0.00000
    180       6.6982      0.00000
    181       6.7548      0.00000
    182       7.0135      0.00000
    183       7.0566      0.00000
    184       7.3255      0.00000
    185       7.4001      0.00000
    186       7.5309      0.00000
    187       7.6625      0.00000
    188       7.6842      0.00000
    189       7.7944      0.00000
    190       7.8617      0.00000
    191       7.9294      0.00000
    192       8.1663      0.00000
    193       8.1686      0.00000
    194       8.1706      0.00000
    195       8.2428      0.00000
    196       8.3795      0.00000
    197       8.4406      0.00000
    198       8.5979      0.00000
    199       8.6470      0.00000
    200       8.6521      0.00000
    201       8.8385      0.00000
    202       9.0110      0.00000
    203       9.1865      0.00000
    204       9.2078      0.00000
    205       9.2186      0.00000
    206       9.3149      0.00000
    207       9.3717      0.00000
    208       9.5188      0.00000
    209       9.6397      0.00000
    210       9.6563      0.00000
    211       9.6689      0.00000
    212       9.8097      0.00000
    213       9.9147      0.00000
    214      10.0866      0.00000
    215      10.1036      0.00000
    216      10.1163      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0244      2.00000
      2     -21.9749      2.00000
      3     -21.9645      2.00000
      4     -21.9314      2.00000
      5     -21.8627      2.00000
      6     -21.8610      2.00000
      7     -21.8484      2.00000
      8     -21.8458      2.00000
      9     -21.7956      2.00000
     10     -21.7691      2.00000
     11     -21.7682      2.00000
     12     -21.7569      2.00000
     13     -19.9918      2.00000
     14     -19.9859      2.00000
     15     -19.9847      2.00000
     16     -19.9829      2.00000
     17     -19.8035      2.00000
     18     -19.7545      2.00000
     19     -19.7162      2.00000
     20     -19.6873      2.00000
     21     -19.5833      2.00000
     22     -19.5819      2.00000
     23     -19.5815      2.00000
     24     -19.5752      2.00000
     25     -19.5241      2.00000
     26     -19.4901      2.00000
     27     -19.4822      2.00000
     28     -19.4737      2.00000
     29     -14.5229      2.00000
     30     -14.5217      2.00000
     31     -14.5192      2.00000
     32     -14.5182      2.00000
     33      -9.9434      2.00000
     34      -9.9144      2.00000
     35      -9.8629      2.00000
     36      -9.8361      2.00000
     37      -9.7442      2.00000
     38      -9.6856      2.00000
     39      -9.6723      2.00000
     40      -9.6473      2.00000
     41      -9.2641      2.00000
     42      -9.2137      2.00000
     43      -9.0953      2.00000
     44      -9.0592      2.00000
     45      -8.6228      2.00000
     46      -8.6173      2.00000
     47      -8.6015      2.00000
     48      -8.5916      2.00000
     49      -8.4783      2.00000
     50      -8.4107      2.00000
     51      -8.3013      2.00000
     52      -8.2591      2.00000
     53      -8.2399      2.00000
     54      -8.1848      2.00000
     55      -8.1176      2.00000
     56      -7.9636      2.00000
     57      -7.5942      2.00000
     58      -7.5404      2.00000
     59      -7.4756      2.00000
     60      -7.4323      2.00000
     61      -7.4309      2.00000
     62      -7.4119      2.00000
     63      -7.4005      2.00000
     64      -7.3845      2.00000
     65      -7.1430      2.00000
     66      -7.1317      2.00000
     67      -7.0834      2.00000
     68      -7.0595      2.00000
     69      -6.8095      2.00000
     70      -6.7554      2.00000
     71      -6.7061      2.00000
     72      -6.6577      2.00000
     73      -6.6186      2.00000
     74      -6.5969      2.00000
     75      -6.4485      2.00000
     76      -6.4240      2.00000
     77      -6.3280      2.00000
     78      -6.2725      2.00000
     79      -6.2340      2.00000
     80      -6.1597      2.00000
     81      -5.9963      2.00000
     82      -5.8643      2.00000
     83      -5.8609      2.00000
     84      -5.7450      2.00000
     85      -5.7231      2.00000
     86      -5.6482      2.00000
     87      -5.6114      2.00000
     88      -5.5716      2.00000
     89      -5.5170      2.00000
     90      -5.5049      2.00000
     91      -5.4375      2.00000
     92      -5.4363      2.00000
     93      -5.2329      2.00000
     94      -5.2023      2.00000
     95      -5.1898      2.00000
     96      -5.1168      2.00000
     97      -4.9154      2.00000
     98      -4.8606      2.00000
     99      -4.8410      2.00000
    100      -4.7458      2.00000
    101      -4.7343      2.00000
    102      -4.6852      2.00000
    103      -4.6792      2.00000
    104      -4.6260      2.00000
    105      -4.6205      2.00000
    106      -4.5686      2.00000
    107      -4.5517      2.00000
    108      -4.4958      2.00000
    109      -4.3133      2.00000
    110      -4.2919      2.00000
    111      -4.2134      2.00000
    112      -4.2008      2.00000
    113      -4.1625      2.00000
    114      -4.1063      2.00000
    115      -4.0857      2.00000
    116      -4.0367      2.00000
    117      -3.6622      2.00000
    118      -3.3272      2.00000
    119      -3.3056      2.00000
    120      -3.1432      2.00000
    121      -2.6814      2.00000
    122      -2.6799      2.00000
    123      -2.6297      2.00000
    124      -2.5766      2.00000
    125      -2.5141      2.00000
    126      -2.4667      2.00000
    127      -2.4299      2.00000
    128      -2.4264      2.00000
    129      -2.3483      2.00000
    130      -2.3057      2.00000
    131      -2.2788      2.00000
    132      -2.2403      2.00000
    133      -2.2367      2.00000
    134      -2.2044      2.00000
    135      -2.1792      2.00000
    136      -2.1573      2.00000
    137      -2.1157      2.00000
    138      -2.0542      2.00000
    139      -2.0154      2.00000
    140      -1.9005      2.00000
    141      -1.8986      2.00000
    142      -1.7641      2.00000
    143      -1.7065      2.00000
    144      -1.6966      2.00000
    145      -1.4135      2.00000
    146      -1.3437      2.00000
    147      -1.3400      2.00000
    148      -1.3195      2.00000
    149      -1.2382      2.00000
    150      -1.2319      2.00000
    151      -1.1469      2.00000
    152      -1.0949      2.00001
    153      -1.0485      2.00022
    154      -0.9679      2.00896
    155      -0.9094      2.04767
    156      -0.8853      2.06730
    157       3.5387      0.00000
    158       3.6118      0.00000
    159       3.6781      0.00000
    160       3.7431      0.00000
    161       3.7757      0.00000
    162       3.8051      0.00000
    163       3.8717      0.00000
    164       3.9061      0.00000
    165       4.0311      0.00000
    166       4.0833      0.00000
    167       4.1530      0.00000
    168       4.2601      0.00000
    169       4.7312      0.00000
    170       5.1894      0.00000
    171       5.2033      0.00000
    172       5.5547      0.00000
    173       5.9367      0.00000
    174       6.0029      0.00000
    175       6.1738      0.00000
    176       6.2114      0.00000
    177       6.4970      0.00000
    178       6.5124      0.00000
    179       6.6696      0.00000
    180       6.7840      0.00000
    181       6.8681      0.00000
    182       6.9719      0.00000
    183       7.0589      0.00000
    184       7.2370      0.00000
    185       7.3528      0.00000
    186       7.5063      0.00000
    187       7.5381      0.00000
    188       7.8054      0.00000
    189       7.8848      0.00000
    190       7.9243      0.00000
    191       8.0835      0.00000
    192       8.1230      0.00000
    193       8.2550      0.00000
    194       8.3544      0.00000
    195       8.3850      0.00000
    196       8.4426      0.00000
    197       8.5388      0.00000
    198       8.6169      0.00000
    199       8.6871      0.00000
    200       8.8147      0.00000
    201       8.9082      0.00000
    202       9.0475      0.00000
    203       9.0923      0.00000
    204       9.1443      0.00000
    205       9.1680      0.00000
    206       9.2211      0.00000
    207       9.2463      0.00000
    208       9.4561      0.00000
    209       9.5793      0.00000
    210       9.6222      0.00000
    211       9.8921      0.00000
    212       9.9383      0.00000
    213       9.9807      0.00000
    214      10.0048      0.00000
    215      10.0628      0.00000
    216      10.0738      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0174      2.00000
      2     -21.9814      2.00000
      3     -21.9082      2.00000
      4     -21.9007      2.00000
      5     -21.8945      2.00000
      6     -21.8844      2.00000
      7     -21.8585      2.00000
      8     -21.8560      2.00000
      9     -21.8061      2.00000
     10     -21.7881      2.00000
     11     -21.7582      2.00000
     12     -21.7538      2.00000
     13     -19.9888      2.00000
     14     -19.9845      2.00000
     15     -19.9832      2.00000
     16     -19.9830      2.00000
     17     -19.8124      2.00000
     18     -19.7726      2.00000
     19     -19.6661      2.00000
     20     -19.6466      2.00000
     21     -19.6357      2.00000
     22     -19.6329      2.00000
     23     -19.5731      2.00000
     24     -19.5712      2.00000
     25     -19.5146      2.00000
     26     -19.4950      2.00000
     27     -19.4684      2.00000
     28     -19.4675      2.00000
     29     -14.5225      2.00000
     30     -14.5220      2.00000
     31     -14.5188      2.00000
     32     -14.5183      2.00000
     33      -9.8675      2.00000
     34      -9.8194      2.00000
     35      -9.7944      2.00000
     36      -9.7342      2.00000
     37      -9.6961      2.00000
     38      -9.6643      2.00000
     39      -9.6062      2.00000
     40      -9.5585      2.00000
     41      -9.4447      2.00000
     42      -9.3202      2.00000
     43      -9.2785      2.00000
     44      -9.2401      2.00000
     45      -8.7202      2.00000
     46      -8.7135      2.00000
     47      -8.5941      2.00000
     48      -8.5902      2.00000
     49      -8.4493      2.00000
     50      -8.4231      2.00000
     51      -8.2617      2.00000
     52      -8.2609      2.00000
     53      -8.2081      2.00000
     54      -8.1762      2.00000
     55      -8.0628      2.00000
     56      -7.9359      2.00000
     57      -7.5626      2.00000
     58      -7.5207      2.00000
     59      -7.4988      2.00000
     60      -7.4678      2.00000
     61      -7.4460      2.00000
     62      -7.4019      2.00000
     63      -7.3805      2.00000
     64      -7.3721      2.00000
     65      -7.1070      2.00000
     66      -7.1033      2.00000
     67      -7.0746      2.00000
     68      -7.0383      2.00000
     69      -6.7651      2.00000
     70      -6.7003      2.00000
     71      -6.6914      2.00000
     72      -6.6516      2.00000
     73      -6.6153      2.00000
     74      -6.6077      2.00000
     75      -6.5264      2.00000
     76      -6.5136      2.00000
     77      -6.3278      2.00000
     78      -6.3237      2.00000
     79      -6.2449      2.00000
     80      -6.2398      2.00000
     81      -6.0219      2.00000
     82      -5.9430      2.00000
     83      -5.7966      2.00000
     84      -5.7826      2.00000
     85      -5.6807      2.00000
     86      -5.6112      2.00000
     87      -5.5864      2.00000
     88      -5.5512      2.00000
     89      -5.5204      2.00000
     90      -5.4727      2.00000
     91      -5.4311      2.00000
     92      -5.3935      2.00000
     93      -5.2567      2.00000
     94      -5.2427      2.00000
     95      -5.1449      2.00000
     96      -5.1421      2.00000
     97      -4.9034      2.00000
     98      -4.8819      2.00000
     99      -4.8225      2.00000
    100      -4.7780      2.00000
    101      -4.7303      2.00000
    102      -4.7206      2.00000
    103      -4.6668      2.00000
    104      -4.6180      2.00000
    105      -4.6057      2.00000
    106      -4.5677      2.00000
    107      -4.5428      2.00000
    108      -4.5056      2.00000
    109      -4.3227      2.00000
    110      -4.3000      2.00000
    111      -4.2651      2.00000
    112      -4.2625      2.00000
    113      -4.2151      2.00000
    114      -4.1193      2.00000
    115      -4.1187      2.00000
    116      -4.0610      2.00000
    117      -3.5271      2.00000
    118      -3.2504      2.00000
    119      -3.0985      2.00000
    120      -3.0256      2.00000
    121      -2.6557      2.00000
    122      -2.6530      2.00000
    123      -2.5803      2.00000
    124      -2.5661      2.00000
    125      -2.4789      2.00000
    126      -2.4573      2.00000
    127      -2.4454      2.00000
    128      -2.3394      2.00000
    129      -2.3366      2.00000
    130      -2.3023      2.00000
    131      -2.2878      2.00000
    132      -2.2281      2.00000
    133      -2.2204      2.00000
    134      -2.1992      2.00000
    135      -2.1574      2.00000
    136      -2.1468      2.00000
    137      -2.0587      2.00000
    138      -2.0574      2.00000
    139      -1.9873      2.00000
    140      -1.9621      2.00000
    141      -1.8727      2.00000
    142      -1.8557      2.00000
    143      -1.8138      2.00000
    144      -1.7599      2.00000
    145      -1.5249      2.00000
    146      -1.4963      2.00000
    147      -1.3266      2.00000
    148      -1.3216      2.00000
    149      -1.2356      2.00000
    150      -1.2026      2.00000
    151      -1.1219      2.00000
    152      -1.0856      2.00002
    153      -1.0593      2.00012
    154      -0.9430      2.02055
    155      -0.9272      2.03193
    156      -0.8827      2.06864
    157       3.4821      0.00000
    158       3.5064      0.00000
    159       3.6548      0.00000
    160       3.6888      0.00000
    161       3.7365      0.00000
    162       3.7962      0.00000
    163       3.8603      0.00000
    164       3.8924      0.00000
    165       4.1198      0.00000
    166       4.1323      0.00000
    167       4.2131      0.00000
    168       4.2897      0.00000
    169       4.8222      0.00000
    170       5.2608      0.00000
    171       5.5086      0.00000
    172       5.6794      0.00000
    173       5.9233      0.00000
    174       6.0517      0.00000
    175       6.0746      0.00000
    176       6.2099      0.00000
    177       6.2360      0.00000
    178       6.3227      0.00000
    179       6.4494      0.00000
    180       6.5938      0.00000
    181       6.8983      0.00000
    182       6.9111      0.00000
    183       7.0612      0.00000
    184       7.1303      0.00000
    185       7.5909      0.00000
    186       7.6123      0.00000
    187       7.7489      0.00000
    188       7.8489      0.00000
    189       7.8601      0.00000
    190       7.9815      0.00000
    191       8.0030      0.00000
    192       8.0507      0.00000
    193       8.1372      0.00000
    194       8.1617      0.00000
    195       8.2958      0.00000
    196       8.4157      0.00000
    197       8.4448      0.00000
    198       8.5711      0.00000
    199       8.7404      0.00000
    200       8.8171      0.00000
    201       8.8311      0.00000
    202       9.0028      0.00000
    203       9.0957      0.00000
    204       9.1312      0.00000
    205       9.1758      0.00000
    206       9.3919      0.00000
    207       9.4915      0.00000
    208       9.6092      0.00000
    209       9.6704      0.00000
    210       9.7307      0.00000
    211       9.8201      0.00000
    212       9.8284      0.00000
    213       9.9096      0.00000
    214      10.0046      0.00000
    215      10.0362      0.00000
    216      10.1347      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -21.9968      2.00000
      2     -21.9663      2.00000
      3     -21.9439      2.00000
      4     -21.9228      2.00000
      5     -21.8755      2.00000
      6     -21.8718      2.00000
      7     -21.8589      2.00000
      8     -21.8579      2.00000
      9     -21.7990      2.00000
     10     -21.7868      2.00000
     11     -21.7691      2.00000
     12     -21.7632      2.00000
     13     -19.9872      2.00000
     14     -19.9848      2.00000
     15     -19.9836      2.00000
     16     -19.9828      2.00000
     17     -19.7798      2.00000
     18     -19.7470      2.00000
     19     -19.7029      2.00000
     20     -19.6804      2.00000
     21     -19.6094      2.00000
     22     -19.6088      2.00000
     23     -19.5784      2.00000
     24     -19.5780      2.00000
     25     -19.5132      2.00000
     26     -19.5041      2.00000
     27     -19.4765      2.00000
     28     -19.4746      2.00000
     29     -14.5216      2.00000
     30     -14.5209      2.00000
     31     -14.5196      2.00000
     32     -14.5190      2.00000
     33      -9.8579      2.00000
     34      -9.8302      2.00000
     35      -9.7773      2.00000
     36      -9.7434      2.00000
     37      -9.6626      2.00000
     38      -9.6533      2.00000
     39      -9.6165      2.00000
     40      -9.5887      2.00000
     41      -9.4095      2.00000
     42      -9.3287      2.00000
     43      -9.2962      2.00000
     44      -9.2545      2.00000
     45      -8.7313      2.00000
     46      -8.7216      2.00000
     47      -8.5997      2.00000
     48      -8.5924      2.00000
     49      -8.4137      2.00000
     50      -8.3591      2.00000
     51      -8.3044      2.00000
     52      -8.2766      2.00000
     53      -8.2075      2.00000
     54      -8.1296      2.00000
     55      -8.1141      2.00000
     56      -7.9834      2.00000
     57      -7.5428      2.00000
     58      -7.5339      2.00000
     59      -7.5063      2.00000
     60      -7.4766      2.00000
     61      -7.4202      2.00000
     62      -7.3972      2.00000
     63      -7.3831      2.00000
     64      -7.3658      2.00000
     65      -7.1030      2.00000
     66      -7.0953      2.00000
     67      -7.0801      2.00000
     68      -7.0492      2.00000
     69      -6.7761      2.00000
     70      -6.7186      2.00000
     71      -6.6983      2.00000
     72      -6.6677      2.00000
     73      -6.6037      2.00000
     74      -6.5855      2.00000
     75      -6.4997      2.00000
     76      -6.4615      2.00000
     77      -6.3445      2.00000
     78      -6.3346      2.00000
     79      -6.2690      2.00000
     80      -6.2243      2.00000
     81      -6.0080      2.00000
     82      -5.9479      2.00000
     83      -5.8334      2.00000
     84      -5.8080      2.00000
     85      -5.6634      2.00000
     86      -5.6266      2.00000
     87      -5.5806      2.00000
     88      -5.5483      2.00000
     89      -5.5129      2.00000
     90      -5.4970      2.00000
     91      -5.4368      2.00000
     92      -5.3864      2.00000
     93      -5.2658      2.00000
     94      -5.2105      2.00000
     95      -5.1620      2.00000
     96      -5.1503      2.00000
     97      -4.9378      2.00000
     98      -4.8782      2.00000
     99      -4.8278      2.00000
    100      -4.7920      2.00000
    101      -4.7524      2.00000
    102      -4.7266      2.00000
    103      -4.6783      2.00000
    104      -4.6688      2.00000
    105      -4.6385      2.00000
    106      -4.5695      2.00000
    107      -4.5197      2.00000
    108      -4.4847      2.00000
    109      -4.3259      2.00000
    110      -4.3076      2.00000
    111      -4.3007      2.00000
    112      -4.2753      2.00000
    113      -4.1758      2.00000
    114      -4.1010      2.00000
    115      -4.0707      2.00000
    116      -3.9451      2.00000
    117      -3.3700      2.00000
    118      -3.1667      2.00000
    119      -2.9784      2.00000
    120      -2.9203      2.00000
    121      -2.8362      2.00000
    122      -2.7938      2.00000
    123      -2.6574      2.00000
    124      -2.5693      2.00000
    125      -2.5148      2.00000
    126      -2.4583      2.00000
    127      -2.4043      2.00000
    128      -2.3721      2.00000
    129      -2.3343      2.00000
    130      -2.3121      2.00000
    131      -2.2821      2.00000
    132      -2.2505      2.00000
    133      -2.2107      2.00000
    134      -2.1509      2.00000
    135      -2.1164      2.00000
    136      -2.0869      2.00000
    137      -2.0538      2.00000
    138      -2.0321      2.00000
    139      -2.0000      2.00000
    140      -1.9666      2.00000
    141      -1.9001      2.00000
    142      -1.8398      2.00000
    143      -1.7935      2.00000
    144      -1.7774      2.00000
    145      -1.5295      2.00000
    146      -1.4979      2.00000
    147      -1.3953      2.00000
    148      -1.3444      2.00000
    149      -1.2890      2.00000
    150      -1.2256      2.00000
    151      -1.1906      2.00000
    152      -1.1608      2.00000
    153      -1.0102      2.00153
    154      -0.9503      2.01639
    155      -0.8901      2.06425
    156      -0.8360      2.00326
    157       3.5289      0.00000
    158       3.5729      0.00000
    159       3.6329      0.00000
    160       3.6890      0.00000
    161       3.7586      0.00000
    162       3.8086      0.00000
    163       3.8367      0.00000
    164       3.8812      0.00000
    165       4.0596      0.00000
    166       4.1431      0.00000
    167       4.1894      0.00000
    168       4.2568      0.00000
    169       4.9771      0.00000
    170       5.3339      0.00000
    171       5.4140      0.00000
    172       5.6427      0.00000
    173       5.7536      0.00000
    174       5.9062      0.00000
    175       5.9628      0.00000
    176       6.0702      0.00000
    177       6.2541      0.00000
    178       6.2942      0.00000
    179       6.3746      0.00000
    180       6.5127      0.00000
    181       6.9817      0.00000
    182       7.0493      0.00000
    183       7.1825      0.00000
    184       7.2790      0.00000
    185       7.5887      0.00000
    186       7.6814      0.00000
    187       7.7725      0.00000
    188       7.8763      0.00000
    189       7.9619      0.00000
    190       7.9880      0.00000
    191       8.0716      0.00000
    192       8.1420      0.00000
    193       8.2404      0.00000
    194       8.2880      0.00000
    195       8.3395      0.00000
    196       8.3920      0.00000
    197       8.5260      0.00000
    198       8.5733      0.00000
    199       8.7449      0.00000
    200       8.8485      0.00000
    201       8.9772      0.00000
    202       9.0360      0.00000
    203       9.0904      0.00000
    204       9.1973      0.00000
    205       9.2264      0.00000
    206       9.3356      0.00000
    207       9.4399      0.00000
    208       9.4920      0.00000
    209       9.5807      0.00000
    210       9.6580      0.00000
    211       9.7318      0.00000
    212       9.8218      0.00000
    213       9.9096      0.00000
    214       9.9490      0.00000
    215      10.0386      0.00000
    216      10.0787      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.975 -15.852   0.101   0.036   0.031  -0.127  -0.045  -0.039
-15.852  19.392  -0.128  -0.046  -0.040   0.162   0.058   0.050
  0.101  -0.128  -9.521  -0.016  -0.070  11.638   0.021   0.094
  0.036  -0.046  -0.016  -9.419  -0.030   0.021  11.503   0.040
  0.031  -0.040  -0.070  -0.030  -9.416   0.094   0.040  11.498
 -0.127   0.162  11.638   0.021   0.094 -14.117  -0.028  -0.126
 -0.045   0.058   0.021  11.503   0.040  -0.028 -13.937  -0.055
 -0.039   0.050   0.094   0.040  11.498  -0.126  -0.055 -13.928
 total augmentation occupancy for first ion, spin component:           1
  2.761   0.469  -0.420  -0.137  -0.163  -0.185  -0.061  -0.069
  0.469   0.154  -0.367  -0.126  -0.126  -0.096  -0.032  -0.035
 -0.420  -0.367   2.460   0.165   0.184   0.432   0.058   0.121
 -0.137  -0.126   0.165   2.019  -0.016   0.058   0.215   0.028
 -0.163  -0.126   0.184  -0.016   2.195   0.121   0.028   0.253
 -0.185  -0.096   0.432   0.058   0.121   0.094   0.018   0.033
 -0.061  -0.032   0.058   0.215   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.253   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.557   0.000   5.129
  2        1.572   3.557   0.000   5.129
  3        1.572   3.557   0.000   5.129
  4        1.572   3.557   0.000   5.129
  5        1.569   3.546   0.000   5.115
  6        1.569   3.546   0.000   5.115
  7        1.569   3.546   0.000   5.115
  8        1.569   3.545   0.000   5.115
  9        1.571   3.553   0.000   5.125
 10        1.571   3.553   0.000   5.124
 11        1.571   3.554   0.000   5.125
 12        1.571   3.554   0.000   5.125
 13        1.570   3.553   0.000   5.123
 14        1.570   3.553   0.000   5.123
 15        1.570   3.554   0.000   5.124
 16        1.570   3.554   0.000   5.124
 17        1.570   3.561   0.000   5.131
 18        1.570   3.561   0.000   5.131
 19        1.570   3.560   0.000   5.131
 20        1.570   3.560   0.000   5.131
 21        1.570   3.562   0.000   5.132
 22        1.570   3.561   0.000   5.132
 23        1.570   3.561   0.000   5.132
 24        1.570   3.561   0.000   5.132
 25        0.872   1.695   0.000   2.567
 26        0.872   1.695   0.000   2.567
 27        0.872   1.695   0.000   2.567
 28        0.872   1.695   0.000   2.567
 29        0.872   1.697   0.000   2.569
 30        0.872   1.697   0.000   2.569
 31        0.872   1.697   0.000   2.569
 32        0.872   1.697   0.000   2.569
 33        0.874   1.702   0.000   2.575
 34        0.874   1.702   0.000   2.575
 35        0.874   1.702   0.000   2.575
 36        0.874   1.702   0.000   2.575
 37        0.626   0.044   0.000   0.670
 38        0.626   0.044   0.000   0.670
 39        0.626   0.044   0.000   0.670
 40        0.626   0.044   0.000   0.670
 41        0.627   0.044   0.000   0.671
 42        0.627   0.044   0.000   0.671
 43        0.627   0.044   0.000   0.671
 44        0.627   0.044   0.000   0.671
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.655
 50        0.573   0.082   0.000   0.655
 51        0.573   0.082   0.000   0.655
 52        0.573   0.082   0.000   0.655
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.580   0.078   0.000   0.658
 58        0.580   0.078   0.000   0.658
 59        0.580   0.078   0.000   0.658
 60        0.580   0.078   0.000   0.658
 61        0.621   0.081   0.000   0.702
 62        0.621   0.081   0.000   0.702
 63        0.621   0.081   0.000   0.702
 64        0.621   0.081   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.749   0.000   3.965
 70        1.216   2.749   0.000   3.965
 71        1.216   2.749   0.000   3.965
 72        1.216   2.749   0.000   3.965
 73        1.233   2.639   0.000   3.872
 74        1.233   2.641   0.000   3.873
 75        1.233   2.639   0.000   3.872
 76        1.233   2.639   0.000   3.872
 77        0.376   0.387   9.913  10.676
 78        0.376   0.387   9.913  10.676
 79        0.376   0.387   9.913  10.676
 80        0.376   0.387   9.913  10.676
------------------------------------------------
tot       78.879 130.963  39.652 249.494

    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    1.19: real time    1.19
    STRESS:  cpu time    2.19: real time    2.19
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   640.39081   640.39081   640.39081
  Ewald   -3846.11719 -2956.94999 -3787.42643     0.00001    -0.00012    -0.00021
  Hartree  3188.98859  3663.17471  3295.55324    -0.00000    -0.00002    -0.00004
  E(xc)   -1436.45159 -1434.05899 -1435.94113    -0.00000     0.00000    -0.00000
  Local   -3173.60437 -4506.25173 -3357.23125    -0.00000     0.00008     0.00018
  n-local  -946.62509  -978.35235  -964.09269     0.00134     0.01191     0.00984
  augment   313.44627   319.21227   317.70824    -0.00000     0.00000    -0.00000
  Kinetic  5252.78008  5250.43568  5289.65504     0.02704    -0.04502    -0.03513
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.19249    -2.39959    -1.38416     0.00000     0.00000     0.00000
  in kB     -14.96814    -4.99374    -2.88054     0.00000     0.00000     0.00000
  external pressure =       -7.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      769.88
      direct lattice vectors                 reciprocal lattice vectors
     8.788093835  0.000000000  0.000000000     0.113790319  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.788093835  7.650523916 11.450796950     0.113790319  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.982E+02 -.908E+02 -.113E+03   -.861E+02 0.130E+03 0.127E+03   -.122E+02 -.398E+02 -.144E+02   0.203E-03 0.100E-02 0.228E-03
   -.982E+02 0.908E+02 -.113E+03   0.861E+02 -.130E+03 0.127E+03   0.122E+02 0.398E+02 -.144E+02   -.203E-03 -.100E-02 0.227E-03
   0.982E+02 0.908E+02 -.113E+03   -.861E+02 -.130E+03 0.127E+03   -.122E+02 0.398E+02 -.144E+02   0.203E-03 -.100E-02 0.228E-03
   -.982E+02 -.908E+02 -.113E+03   0.861E+02 0.130E+03 0.127E+03   0.122E+02 -.398E+02 -.144E+02   -.203E-03 0.100E-02 0.227E-03
   0.811E+02 -.996E+02 -.104E+03   -.119E+03 0.925E+02 0.115E+03   0.388E+02 0.720E+01 -.116E+02   0.863E-03 0.712E-03 -.554E-03
   -.811E+02 0.996E+02 -.104E+03   0.119E+03 -.925E+02 0.115E+03   -.388E+02 -.720E+01 -.116E+02   -.863E-03 -.712E-03 -.554E-03
   0.811E+02 0.996E+02 -.104E+03   -.119E+03 -.925E+02 0.115E+03   0.388E+02 -.720E+01 -.116E+02   0.863E-03 -.712E-03 -.554E-03
   -.811E+02 -.996E+02 -.104E+03   0.119E+03 0.925E+02 0.115E+03   -.388E+02 0.720E+01 -.116E+02   -.863E-03 0.712E-03 -.554E-03
   -.743E+02 -.901E+02 0.124E+03   0.110E+03 0.785E+02 -.143E+03   -.361E+02 0.118E+02 0.193E+02   -.333E-03 0.668E-03 0.550E-03
   0.743E+02 0.901E+02 0.124E+03   -.110E+03 -.785E+02 -.143E+03   0.361E+02 -.118E+02 0.193E+02   0.333E-03 -.668E-03 0.549E-03
   -.743E+02 0.901E+02 0.124E+03   0.110E+03 -.785E+02 -.143E+03   -.361E+02 -.118E+02 0.193E+02   -.333E-03 -.668E-03 0.550E-03
   0.743E+02 -.901E+02 0.124E+03   -.110E+03 0.785E+02 -.143E+03   0.361E+02 0.118E+02 0.193E+02   0.333E-03 0.668E-03 0.549E-03
   -.618E+02 -.750E+02 0.126E+03   0.447E+02 0.107E+03 -.145E+03   0.172E+02 -.327E+02 0.192E+02   -.252E-03 0.717E-04 -.282E-03
   0.618E+02 0.750E+02 0.126E+03   -.447E+02 -.107E+03 -.145E+03   -.172E+02 0.327E+02 0.192E+02   0.252E-03 -.717E-04 -.283E-03
   -.618E+02 0.750E+02 0.126E+03   0.447E+02 -.107E+03 -.145E+03   0.172E+02 0.327E+02 0.192E+02   -.252E-03 -.717E-04 -.282E-03
   0.618E+02 -.750E+02 0.126E+03   -.447E+02 0.107E+03 -.145E+03   -.172E+02 -.327E+02 0.192E+02   0.252E-03 0.717E-04 -.283E-03
   -.827E+02 -.160E+03 -.407E+01   0.920E+02 0.183E+03 -.294E+02   -.937E+01 -.229E+02 0.335E+02   0.474E-03 0.478E-03 0.109E-02
   0.827E+02 0.160E+03 -.407E+01   -.920E+02 -.183E+03 -.294E+02   0.937E+01 0.229E+02 0.335E+02   -.474E-03 -.478E-03 0.109E-02
   -.827E+02 0.160E+03 -.407E+01   0.920E+02 -.183E+03 -.294E+02   -.937E+01 0.229E+02 0.335E+02   0.474E-03 -.478E-03 0.109E-02
   0.827E+02 -.160E+03 -.407E+01   -.920E+02 0.183E+03 -.294E+02   0.937E+01 -.229E+02 0.335E+02   -.474E-03 0.478E-03 0.109E-02
   0.104E+02 -.161E+03 0.335E+01   -.203E+02 0.185E+03 0.304E+02   0.990E+01 -.245E+02 -.338E+02   0.926E-04 0.474E-03 -.130E-02
   -.104E+02 0.161E+03 0.335E+01   0.203E+02 -.185E+03 0.304E+02   -.990E+01 0.245E+02 -.338E+02   -.923E-04 -.474E-03 -.129E-02
   0.104E+02 0.161E+03 0.335E+01   -.203E+02 -.185E+03 0.304E+02   0.990E+01 0.245E+02 -.338E+02   0.923E-04 -.474E-03 -.130E-02
   -.104E+02 -.161E+03 0.335E+01   0.203E+02 0.185E+03 0.304E+02   -.990E+01 -.245E+02 -.338E+02   -.926E-04 0.474E-03 -.129E-02
   -.568E+02 0.816E+02 0.405E+02   0.609E+02 -.866E+02 -.444E+02   -.436E+01 0.499E+01 0.395E+01   0.461E-03 0.146E-03 -.319E-03
   0.568E+02 -.816E+02 0.405E+02   -.609E+02 0.866E+02 -.444E+02   0.436E+01 -.499E+01 0.395E+01   -.461E-03 -.146E-03 -.319E-03
   -.568E+02 -.816E+02 0.405E+02   0.609E+02 0.866E+02 -.444E+02   -.436E+01 -.499E+01 0.395E+01   0.461E-03 -.146E-03 -.319E-03
   0.568E+02 0.816E+02 0.405E+02   -.609E+02 -.866E+02 -.444E+02   0.436E+01 0.499E+01 0.395E+01   -.461E-03 0.146E-03 -.319E-03
   0.415E+02 0.391E+02 -.910E+02   -.443E+02 -.426E+02 0.973E+02   0.299E+01 0.346E+01 -.637E+01   -.217E-03 -.213E-03 0.356E-03
   -.415E+02 -.391E+02 -.910E+02   0.443E+02 0.426E+02 0.973E+02   -.299E+01 -.346E+01 -.637E+01   0.217E-03 0.213E-03 0.355E-03
   0.415E+02 -.391E+02 -.910E+02   -.443E+02 0.426E+02 0.973E+02   0.299E+01 -.346E+01 -.637E+01   -.217E-03 0.213E-03 0.356E-03
   -.415E+02 0.391E+02 -.910E+02   0.443E+02 -.426E+02 0.973E+02   -.299E+01 0.346E+01 -.637E+01   0.217E-03 -.213E-03 0.355E-03
   -.271E+02 0.110E+03 -.477E+01   0.274E+02 -.118E+03 0.464E+01   -.295E+00 0.778E+01 0.147E+00   0.175E-03 0.910E-03 -.183E-04
   0.271E+02 -.110E+03 -.477E+01   -.274E+02 0.118E+03 0.464E+01   0.295E+00 -.778E+01 0.147E+00   -.174E-03 -.910E-03 -.177E-04
   -.271E+02 -.110E+03 -.477E+01   0.274E+02 0.118E+03 0.464E+01   -.295E+00 -.778E+01 0.147E+00   0.174E-03 -.910E-03 -.183E-04
   0.271E+02 0.110E+03 -.477E+01   -.274E+02 -.118E+03 0.464E+01   0.295E+00 0.778E+01 0.147E+00   -.175E-03 0.910E-03 -.177E-04
   -.325E+02 0.359E+02 0.222E+02   0.356E+02 -.395E+02 -.251E+02   -.316E+01 0.368E+01 0.290E+01   0.236E-04 -.185E-04 -.102E-03
   0.325E+02 -.359E+02 0.222E+02   -.356E+02 0.395E+02 -.251E+02   0.316E+01 -.368E+01 0.290E+01   -.236E-04 0.185E-04 -.102E-03
   -.325E+02 -.359E+02 0.222E+02   0.356E+02 0.395E+02 -.251E+02   -.316E+01 -.368E+01 0.290E+01   0.236E-04 0.185E-04 -.102E-03
   0.325E+02 0.359E+02 0.222E+02   -.356E+02 -.395E+02 -.251E+02   0.316E+01 0.368E+01 0.290E+01   -.236E-04 -.185E-04 -.102E-03
   0.202E+02 0.207E+02 -.457E+02   -.224E+02 -.232E+02 0.503E+02   0.223E+01 0.245E+01 -.464E+01   -.212E-04 -.383E-04 0.170E-03
   -.202E+02 -.207E+02 -.457E+02   0.224E+02 0.232E+02 0.503E+02   -.223E+01 -.245E+01 -.464E+01   0.212E-04 0.383E-04 0.170E-03
   0.202E+02 -.207E+02 -.457E+02   -.224E+02 0.232E+02 0.503E+02   0.223E+01 -.245E+01 -.464E+01   -.212E-04 0.383E-04 0.170E-03
   -.202E+02 0.207E+02 -.457E+02   0.224E+02 -.232E+02 0.503E+02   -.223E+01 0.245E+01 -.464E+01   0.212E-04 -.383E-04 0.170E-03
   -.709E+01 0.548E+02 -.717E+00   0.740E+01 -.605E+02 0.622E+00   -.314E+00 0.569E+01 0.938E-01   0.216E-04 0.221E-03 0.274E-04
   0.709E+01 -.548E+02 -.717E+00   -.740E+01 0.605E+02 0.622E+00   0.314E+00 -.569E+01 0.938E-01   -.216E-04 -.221E-03 0.275E-04
   -.709E+01 -.548E+02 -.717E+00   0.740E+01 0.605E+02 0.622E+00   -.314E+00 -.569E+01 0.938E-01   0.216E-04 -.221E-03 0.274E-04
   0.709E+01 0.548E+02 -.717E+00   -.740E+01 -.605E+02 0.622E+00   0.314E+00 0.569E+01 0.938E-01   -.216E-04 0.221E-03 0.275E-04
   -.119E+02 -.277E+02 0.234E+02   0.124E+02 0.336E+02 -.260E+02   -.514E+00 -.593E+01 0.257E+01   0.496E-04 0.420E-04 0.109E-03
   0.119E+02 0.277E+02 0.234E+02   -.124E+02 -.336E+02 -.260E+02   0.514E+00 0.593E+01 0.257E+01   -.496E-04 -.420E-04 0.110E-03
   -.119E+02 0.277E+02 0.234E+02   0.124E+02 -.336E+02 -.260E+02   -.514E+00 0.593E+01 0.257E+01   0.496E-04 -.420E-04 0.109E-03
   0.119E+02 -.277E+02 0.234E+02   -.124E+02 0.336E+02 -.260E+02   0.514E+00 -.593E+01 0.257E+01   -.496E-04 0.420E-04 0.110E-03
   0.345E+01 0.243E+02 0.306E+02   -.273E+01 -.290E+02 -.354E+02   -.734E+00 0.464E+01 0.479E+01   -.218E-04 0.253E-03 0.138E-03
   -.345E+01 -.243E+02 0.306E+02   0.273E+01 0.290E+02 -.354E+02   0.734E+00 -.464E+01 0.479E+01   0.218E-04 -.253E-03 0.138E-03
   0.345E+01 -.243E+02 0.306E+02   -.273E+01 0.290E+02 -.354E+02   -.734E+00 -.464E+01 0.479E+01   -.218E-04 -.253E-03 0.138E-03
   -.345E+01 0.243E+02 0.306E+02   0.273E+01 -.290E+02 -.354E+02   0.734E+00 0.464E+01 0.479E+01   0.218E-04 0.253E-03 0.138E-03
   -.388E+02 0.685E+00 -.188E+02   0.434E+02 -.165E+01 0.233E+02   -.468E+01 0.976E+00 -.448E+01   -.346E-04 0.188E-03 -.119E-03
   0.388E+02 -.685E+00 -.188E+02   -.434E+02 0.165E+01 0.233E+02   0.468E+01 -.976E+00 -.448E+01   0.346E-04 -.188E-03 -.119E-03
   -.388E+02 -.685E+00 -.188E+02   0.434E+02 0.165E+01 0.233E+02   -.468E+01 -.976E+00 -.448E+01   -.346E-04 -.188E-03 -.119E-03
   0.388E+02 0.685E+00 -.188E+02   -.434E+02 -.165E+01 0.233E+02   0.468E+01 0.976E+00 -.448E+01   0.346E-04 0.188E-03 -.119E-03
   0.221E+02 -.365E+02 -.286E+02   -.230E+02 0.427E+02 0.321E+02   0.837E+00 -.615E+01 -.346E+01   -.113E-03 0.924E-04 -.101E-03
   -.221E+02 0.365E+02 -.286E+02   0.230E+02 -.427E+02 0.321E+02   -.837E+00 0.615E+01 -.346E+01   0.113E-03 -.924E-04 -.101E-03
   0.221E+02 0.365E+02 -.286E+02   -.230E+02 -.427E+02 0.321E+02   0.837E+00 0.615E+01 -.346E+01   -.113E-03 -.924E-04 -.101E-03
   -.221E+02 -.365E+02 -.286E+02   0.230E+02 0.427E+02 0.321E+02   -.837E+00 -.615E+01 -.346E+01   0.113E-03 0.924E-04 -.101E-03
   0.156E+02 0.323E+02 -.307E+02   -.152E+02 -.376E+02 0.353E+02   -.443E+00 0.528E+01 -.467E+01   -.968E-04 0.965E-04 0.205E-05
   -.156E+02 -.323E+02 -.307E+02   0.152E+02 0.376E+02 0.353E+02   0.443E+00 -.528E+01 -.467E+01   0.968E-04 -.965E-04 0.226E-05
   0.156E+02 -.323E+02 -.307E+02   -.152E+02 0.376E+02 0.353E+02   -.443E+00 -.528E+01 -.467E+01   -.968E-04 -.965E-04 0.205E-05
   -.156E+02 0.323E+02 -.307E+02   0.152E+02 -.376E+02 0.353E+02   0.443E+00 0.528E+01 -.467E+01   0.968E-04 0.965E-04 0.226E-05
   -.501E+02 0.741E+00 0.449E+02   0.548E+02 -.334E+00 -.476E+02   -.478E+01 -.420E+00 0.279E+01   0.233E-03 0.643E-03 0.437E-03
   0.501E+02 -.741E+00 0.449E+02   -.548E+02 0.334E+00 -.476E+02   0.478E+01 0.420E+00 0.279E+01   -.233E-03 -.643E-03 0.437E-03
   -.501E+02 -.741E+00 0.449E+02   0.548E+02 0.334E+00 -.476E+02   -.478E+01 0.420E+00 0.279E+01   0.233E-03 -.643E-03 0.437E-03
   0.501E+02 0.741E+00 0.449E+02   -.548E+02 -.334E+00 -.476E+02   0.478E+01 -.420E+00 0.279E+01   -.233E-03 0.643E-03 0.437E-03
   0.139E+03 0.200E+02 0.492E+01   -.166E+03 -.250E+02 -.208E+02   0.274E+02 0.498E+01 0.158E+02   -.510E-03 0.671E-03 -.343E-03
   -.139E+03 -.200E+02 0.492E+01   0.166E+03 0.250E+02 -.208E+02   -.274E+02 -.498E+01 0.158E+02   0.509E-03 -.671E-03 -.342E-03
   0.139E+03 -.200E+02 0.492E+01   -.166E+03 0.250E+02 -.208E+02   0.274E+02 -.498E+01 0.158E+02   -.509E-03 -.671E-03 -.343E-03
   -.139E+03 0.200E+02 0.492E+01   0.166E+03 -.250E+02 -.208E+02   -.274E+02 0.498E+01 0.158E+02   0.510E-03 0.671E-03 -.342E-03
   -.314E+02 0.556E+01 -.885E+00   0.308E+02 -.571E+01 0.756E+00   0.626E+00 0.147E+00 0.122E+00   -.445E-03 0.671E-03 0.747E-04
   0.314E+02 -.556E+01 -.885E+00   -.308E+02 0.571E+01 0.756E+00   -.626E+00 -.147E+00 0.122E+00   0.446E-03 -.671E-03 0.728E-04
   -.314E+02 -.556E+01 -.885E+00   0.308E+02 0.571E+01 0.756E+00   0.626E+00 -.147E+00 0.122E+00   -.446E-03 -.671E-03 0.747E-04
   0.314E+02 0.556E+01 -.885E+00   -.308E+02 -.571E+01 0.757E+00   -.626E+00 0.147E+00 0.122E+00   0.445E-03 0.671E-03 0.728E-04
 -----------------------------------------------------------------------------------------------
   0.104E-03 0.313E-02 -.871E+02   0.334E-12 -.613E-13 0.181E-12   -.711E-14 -.178E-14 0.869E+02   -.110E-07 0.119E-07 0.199E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.89247      3.24044      2.05292        -0.083584     -0.130058     -0.020458
      5.89562      4.41008      7.77832         0.083584      0.130058     -0.020458
      7.28652      0.58482      2.05292        -0.083584      0.130058     -0.020458
      1.50158      7.06570      7.77832         0.083584     -0.130058     -0.020458
      1.18732      1.78907      2.03720         0.407106      0.114931     -0.109629
      7.60077      5.86146      7.76259        -0.407106     -0.114931     -0.109629
      5.58137      2.03619      2.03720         0.407106     -0.114931     -0.109629
      3.20672      5.61433      7.76259        -0.407106      0.114931     -0.109629
      3.91666      5.58035      0.47905        -0.330748      0.149409      0.143415
      4.87144      2.07017      6.20445         0.330748     -0.149409      0.143415
      8.31070      5.89543      0.47905        -0.330748     -0.149409      0.143415
      0.47739      1.75509      6.20445         0.330748      0.149409      0.143415
      2.21571      7.04183      0.44383         0.096044     -0.140250      0.034388
      6.57239      0.60869      6.16923        -0.096044      0.140250      0.034388
      6.60975      4.43396      0.44383         0.096044      0.140250      0.034388
      2.17834      3.21657      6.16923        -0.096044     -0.140250      0.034388
      4.99663      4.93485      3.06032        -0.002527     -0.021892     -0.001462
      3.79146      2.71567      8.78572         0.002527      0.021892     -0.001462
      0.60259      6.54093      3.06032        -0.002527      0.021892     -0.001462
      8.18551      1.10959      8.78572         0.002527     -0.021892     -0.001462
      4.43300      4.87738      5.22096         0.007124     -0.027658     -0.012319
      4.35510      2.77314     10.94636        -0.007124      0.027658     -0.012319
      0.03895      6.59841      5.22096         0.007124      0.027658     -0.012319
      8.74914      1.05212     10.94636        -0.007124     -0.027658     -0.012319
      2.39024      2.12406      1.73943        -0.219456     -0.033476      0.067415
      6.39786      5.52646      7.46483         0.219456      0.033476      0.067415
      6.78428      1.70120      1.73943        -0.219456      0.033476      0.067415
      2.00381      5.94933      7.46483         0.219456     -0.033476      0.067415
      2.83277      6.04831      0.95156         0.173376     -0.027503     -0.124377
      5.95533      1.60222      6.67695        -0.173376      0.027503     -0.124377
      7.22681      5.42748      0.95156         0.173376      0.027503     -0.124377
      1.56128      2.22304      6.67695        -0.173376     -0.027503     -0.124377
      4.74248      4.30298      4.13649        -0.010546      0.020197      0.017770
      4.04561      3.34754      9.86189         0.010546     -0.020197      0.017770
      0.34844      7.17281      4.13649        -0.010546     -0.020197      0.017770
      8.43966      0.47772      9.86189         0.010546      0.020197      0.017770
      3.01074      1.39735      1.17067        -0.090752      0.027248      0.045490
      5.77736      6.25318      6.89606         0.090752     -0.027248      0.045490
      7.40478      2.42791      1.17067        -0.090752     -0.027248      0.045490
      1.38331      5.22261      6.89606         0.090752      0.027248      0.045490
      2.39510      5.57205      1.85315         0.045601     -0.001726     -0.037141
      6.39299      2.07847      7.57855        -0.045601      0.001726     -0.037141
      6.78915      5.90374      1.85315         0.045601      0.001726     -0.037141
      1.99894      1.74679      7.57855        -0.045601     -0.001726     -0.037141
      4.79841      3.19589      4.11436        -0.000348      0.000394      0.000741
      3.98968      4.45464      9.83976         0.000348     -0.000394      0.000741
      0.40437      0.62937      4.11436        -0.000348     -0.000394      0.000741
      8.38373      7.02115      9.83976         0.000348      0.000394      0.000741
      0.72146      4.85159      3.46300        -0.022332     -0.004625      0.009656
      8.06663      2.79893      9.18840         0.022332      0.004625      0.009656
      5.11551      6.62420      3.46300        -0.022332      0.004625      0.009656
      3.67258      1.02633      9.18840         0.022332     -0.004625      0.009656
      0.74673      3.15247      3.13074        -0.019546     -0.002723      0.008647
      8.04136      4.49805      8.85614         0.019546      0.002723      0.008647
      5.14078      0.67279      3.13074        -0.019546      0.002723      0.008647
      3.64732      6.97773      8.85614         0.019546     -0.002723      0.008647
      1.39613      3.72703      4.60455        -0.136536      0.011884     -0.053183
      7.39196      3.92350     10.32994         0.136536     -0.011884     -0.053183
      5.79018      0.09823      4.60455        -0.136536     -0.011884     -0.053183
      2.99792      7.55229     10.32994         0.136536      0.011884     -0.053183
      8.00981      4.68042      4.99747         0.031161     -0.001936     -0.007463
      0.77829      2.97011     10.72287        -0.031161      0.001936     -0.007463
      3.61576      6.79537      4.99747         0.031161      0.001936     -0.007463
      5.17233      0.85515     10.72287        -0.031161     -0.001936     -0.007463
      8.19339      3.03149      5.17369         0.013728      0.007318     -0.002585
      0.59470      4.61903     10.89909        -0.013728     -0.007318     -0.002585
      3.79935      0.79377      5.17369         0.013728     -0.007318     -0.002585
      4.98875      6.85675     10.89909        -0.013728      0.007318     -0.002585
      0.63564      3.88174      3.88237        -0.084141     -0.013282      0.152711
      8.15246      3.76879      9.60776         0.084141      0.013282      0.152711
      5.02968      7.59405      3.88237        -0.084141      0.013282      0.152711
      3.75841      0.05648      9.60776         0.084141     -0.013282      0.152711
      8.10615      3.79255      4.47702         0.223213     -0.008186     -0.106840
      0.68194      3.85797     10.20242        -0.223213      0.008186     -0.106840
      3.71211      0.03271      4.47702         0.223213      0.008186     -0.106840
      5.07599      7.61781     10.20242        -0.223213     -0.008186     -0.106840
      4.75916      3.82033      1.26521         0.003419      0.000825     -0.004777
      4.02894      3.83020      6.99060        -0.003419     -0.000825     -0.004777
      0.36511      0.00493      1.26521         0.003419     -0.000825     -0.004777
      8.42298      7.64559      6.99060        -0.003419      0.000825     -0.004777
 -----------------------------------------------------------------------------------
    total drift:                                0.000104      0.003134     -0.168517


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.59848100 eV

  energy  without entropy=     -482.61675972  energy(sigma->0) =     -482.60457391

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy =-0.2343970E-01 0.234E-01
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.2869612E+02 0.287E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   1/ 66
  Displacement:        1/  2
  Total:               1/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1315896563
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.6572537283,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2v.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2v.

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000    -0.500000
    3    -1.000000   180.000000     1.000000     0.000000     0.000000    -0.500000    -0.500000    -0.500000
    4    -1.000000   179.999999     0.000000     1.000000     0.000000    -0.500000    -0.500000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      4.000000
  0.000000  0.333333  0.250000      4.000000
  0.333333  0.333333  0.250000      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038503  0.000000  0.021833      4.000000
  0.000000  0.043570  0.021833      4.000000
  0.038503  0.043570  0.021833      8.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.34: real time    0.34
     LOOP+:  cpu time   22.53: real time   23.34


----------------------------------------- Iteration    3(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    1.84: real time    1.84
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.92: real time    1.93

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.5259609E+00  (-0.2073666E+01)
 number of electron     312.0019371 magnetization 
 augmentation part       51.2130578 magnetization 

 Broyden mixing:
  rms(total) = 0.53547E+00    rms(broyden)= 0.53514E+00
  rms(prec ) = 0.61474E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10647.93394696
  -Hartree energ DENC   =    -10195.45372759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1351.99788206
  PAW double counting   =     27996.16508108   -28756.92243510
  entropy T*S    EENTRO =         0.01074316
  eigenvalues    EBANDS =     -2464.25275599
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -483.12444140 eV

  energy without entropy =     -483.13518456  energy(sigma->0) =     -483.12802245


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    2.06: real time    2.05
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.12: real time    2.13

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.4495414E+00  (-0.1571753E+00)
 number of electron     312.0019432 magnetization 
 augmentation part       51.5731745 magnetization 

 Broyden mixing:
  rms(total) = 0.22817E+00    rms(broyden)= 0.22812E+00
  rms(prec ) = 0.25540E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3600
  1.3600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10647.93394696
  -Hartree energ DENC   =    -10138.16176210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1348.55309064
  PAW double counting   =     28108.72243998   -28865.30602924
  entropy T*S    EENTRO =         0.01568054
  eigenvalues    EBANDS =     -2521.82909079
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.67490000 eV

  energy without entropy =     -482.69058053  energy(sigma->0) =     -482.68012684


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    1.84: real time    1.84
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.90: real time    1.91

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) : 0.7488549E-01  (-0.2170637E-01)
 number of electron     312.0019432 magnetization 
 augmentation part       51.6472661 magnetization 

 Broyden mixing:
  rms(total) = 0.90698E-01    rms(broyden)= 0.90661E-01
  rms(prec ) = 0.10235E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4730
  1.1719  1.7741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10647.93394696
  -Hartree energ DENC   =    -10120.75956679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1347.47219583
  PAW double counting   =     28222.49880332   -28981.45796625
  entropy T*S    EENTRO =         0.01582938
  eigenvalues    EBANDS =     -2535.70008096
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.60001450 eV

  energy without entropy =     -482.61584388  energy(sigma->0) =     -482.60529096


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    2.12: real time    2.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.18: real time    2.20

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.1457512E-01  (-0.3255867E-02)
 number of electron     312.0019437 magnetization 
 augmentation part       51.6185120 magnetization 

 Broyden mixing:
  rms(total) = 0.33822E-01    rms(broyden)= 0.33807E-01
  rms(prec ) = 0.38584E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3951
  2.2165  1.0215  0.9472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10647.93394696
  -Hartree energ DENC   =    -10120.83894351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1347.50608806
  PAW double counting   =     28280.15213351   -29040.72817637
  entropy T*S    EENTRO =         0.01557511
  eigenvalues    EBANDS =     -2534.02288716
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58543938 eV

  energy without entropy =     -482.60101449  energy(sigma->0) =     -482.59063108


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    1.84: real time    1.84
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.90: real time    1.93

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) : 0.1589405E-02  (-0.7490841E-03)
 number of electron     312.0019436 magnetization 
 augmentation part       51.6239963 magnetization 

 Broyden mixing:
  rms(total) = 0.11161E-01    rms(broyden)= 0.11156E-01
  rms(prec ) = 0.12846E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3860
  2.2971  1.1619  1.1619  0.9231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10647.93394696
  -Hartree energ DENC   =    -10118.42145002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1347.36070582
  PAW double counting   =     28296.14057115   -29057.47044461
  entropy T*S    EENTRO =         0.01556447
  eigenvalues    EBANDS =     -2535.53956776
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58384997 eV

  energy without entropy =     -482.59941445  energy(sigma->0) =     -482.58903813


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    2.05: real time    2.05
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.11: real time    2.12

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) :-0.1871415E-04  (-0.1414919E-03)
 number of electron     312.0019435 magnetization 
 augmentation part       51.6294570 magnetization 

 Broyden mixing:
  rms(total) = 0.60434E-02    rms(broyden)= 0.60392E-02
  rms(prec ) = 0.70206E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3999
  2.3378  1.6915  0.9945  0.9879  0.9879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10647.93394696
  -Hartree energ DENC   =    -10117.54748458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1347.31717292
  PAW double counting   =     28295.01509509   -29056.49519682
  entropy T*S    EENTRO =         0.01569210
  eigenvalues    EBANDS =     -2536.21991838
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58386869 eV

  energy without entropy =     -482.59956078  energy(sigma->0) =     -482.58909938


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   7)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.01
     EDDAV:  cpu time    2.05: real time    2.05
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.12: real time    2.13

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) :-0.6793915E-05  (-0.2788537E-04)
 number of electron     312.0019435 magnetization 
 augmentation part       51.6253799 magnetization 

 Broyden mixing:
  rms(total) = 0.22198E-02    rms(broyden)= 0.22177E-02
  rms(prec ) = 0.26180E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4374
  2.3899  2.0799  1.2761  0.9498  0.9643  0.9643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10647.93394696
  -Hartree energ DENC   =    -10117.75323120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1347.33889169
  PAW double counting   =     28293.67024423   -29055.20308452
  entropy T*S    EENTRO =         0.01574020
  eigenvalues    EBANDS =     -2535.98320686
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58387548 eV

  energy without entropy =     -482.59961568  energy(sigma->0) =     -482.58912221


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   8)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    2.12: real time    2.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.18: real time    2.19

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) :-0.1870829E-04  (-0.5346525E-05)
 number of electron     312.0019435 magnetization 
 augmentation part       51.6255271 magnetization 

 Broyden mixing:
  rms(total) = 0.83172E-03    rms(broyden)= 0.83145E-03
  rms(prec ) = 0.10463E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4415
  2.5730  2.3107  1.1954  1.1954  0.9160  0.9501  0.9501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10647.93394696
  -Hartree energ DENC   =    -10117.50528388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1347.32967994
  PAW double counting   =     28292.46165152   -29054.00104700
  entropy T*S    EENTRO =         0.01576762
  eigenvalues    EBANDS =     -2536.21543336
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58389419 eV

  energy without entropy =     -482.59966181  energy(sigma->0) =     -482.58915006


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   9)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    2.04: real time    2.05
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.10: real time    2.12

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) :-0.4168986E-05  (-0.1098817E-05)
 number of electron     312.0019435 magnetization 
 augmentation part       51.6257392 magnetization 

 Broyden mixing:
  rms(total) = 0.31164E-03    rms(broyden)= 0.31141E-03
  rms(prec ) = 0.41611E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4131
  2.6232  2.2839  1.3191  1.1336  1.1336  0.9058  0.9527  0.9527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10647.93394696
  -Hartree energ DENC   =    -10117.41264031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1347.32583499
  PAW double counting   =     28291.98986386   -29053.53071487
  entropy T*S    EENTRO =         0.01578817
  eigenvalues    EBANDS =     -2536.30280118
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58389836 eV

  energy without entropy =     -482.59968653  energy(sigma->0) =     -482.58916108


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  10)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    1.97: real time    1.97
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.02: real time    2.03

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) :-0.9151354E-06  (-0.1424474E-06)
 number of electron     312.0019435 magnetization 
 augmentation part       51.6257392 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10647.93394696
  -Hartree energ DENC   =    -10117.37809683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1347.32409467
  PAW double counting   =     28291.91700115   -29053.45520977
  entropy T*S    EENTRO =         0.01580353
  eigenvalues    EBANDS =     -2536.33826300
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58389927 eV

  energy without entropy =     -482.59970280  energy(sigma->0) =     -482.58916711


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8065
   2-  1s   -505.8065
   3-  1s   -505.8065
   4-  1s   -505.8065
   5-  1s   -505.9764
   6-  1s   -505.9764
   7-  1s   -505.9764
   8-  1s   -505.9764
   9-  1s   -505.9803
  10-  1s   -505.9803
  11-  1s   -505.9803
  12-  1s   -505.9803
  13-  1s   -506.0905
  14-  1s   -506.0905
  15-  1s   -506.0905
  16-  1s   -506.0905
  17-  1s   -505.9186
  18-  1s   -505.9185
  19-  1s   -505.9186
  20-  1s   -505.9185
  21-  1s   -505.8632
  22-  1s   -505.8632
  23-  1s   -505.8632
  24-  1s   -505.8632
  25-  1s   -267.1788
  26-  1s   -267.1788
  27-  1s   -267.1788
  28-  1s   -267.1788
  29-  1s   -267.2999
  30-  1s   -267.2999
  31-  1s   -267.2999
  32-  1s   -267.2999
  33-  1s   -267.2238
  34-  1s   -267.2237
  35-  1s   -267.2238
  36-  1s   -267.2237
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.2647
  70-  1s   -378.2647
  71-  1s   -378.2647
  72-  1s   -378.2647
  73-  1s   -376.5519
  74-  1s   -376.5519
  75-  1s   -376.5519
  76-  1s   -376.5519
  77-  1s  -9518.4669  2s  -1151.9150  2p   -997.5648  3s   -123.5038  3p    -77.7015
     
  78-  1s  -9518.4669  2s  -1151.9150  2p   -997.5647  3s   -123.5038  3p    -77.7015
     
  79-  1s  -9518.4669  2s  -1151.9150  2p   -997.5648  3s   -123.5038  3p    -77.7015
     
  80-  1s  -9518.4669  2s  -1151.9150  2p   -997.5647  3s   -123.5038  3p    -77.7015
     

 E-fermi :  -0.6121     XC(G=0):  -8.7021     alpha+bet : -6.6341


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0962      2.00000
      2     -22.0601      2.00000
      3     -21.9744      2.00000
      4     -21.9712      2.00000
      5     -21.9014      2.00000
      6     -21.8997      2.00000
      7     -21.8288      2.00000
      8     -21.8222      2.00000
      9     -21.7954      2.00000
     10     -21.7826      2.00000
     11     -21.7772      2.00000
     12     -21.7457      2.00000
     13     -20.0903      2.00000
     14     -20.0849      2.00000
     15     -20.0819      2.00000
     16     -20.0813      2.00000
     17     -19.8486      2.00000
     18     -19.8017      2.00000
     19     -19.6602      2.00000
     20     -19.6569      2.00000
     21     -19.6036      2.00000
     22     -19.5862      2.00000
     23     -19.5179      2.00000
     24     -19.5009      2.00000
     25     -19.4806      2.00000
     26     -19.4707      2.00000
     27     -19.4661      2.00000
     28     -19.4373      2.00000
     29     -14.4135      2.00000
     30     -14.4124      2.00000
     31     -14.4054      2.00000
     32     -14.4046      2.00000
     33      -9.9155      2.00000
     34      -9.8595      2.00000
     35      -9.8419      2.00000
     36      -9.7795      2.00000
     37      -9.7190      2.00000
     38      -9.6415      2.00000
     39      -9.5647      2.00000
     40      -9.5611      2.00000
     41      -9.2487      2.00000
     42      -9.1163      2.00000
     43      -9.0970      2.00000
     44      -9.0089      2.00000
     45      -8.5911      2.00000
     46      -8.5852      2.00000
     47      -8.5755      2.00000
     48      -8.5572      2.00000
     49      -8.5287      2.00000
     50      -8.5173      2.00000
     51      -8.2637      2.00000
     52      -8.2508      2.00000
     53      -8.2341      2.00000
     54      -8.2222      2.00000
     55      -7.7817      2.00000
     56      -7.6450      2.00000
     57      -7.6207      2.00000
     58      -7.6054      2.00000
     59      -7.5065      2.00000
     60      -7.4361      2.00000
     61      -7.4286      2.00000
     62      -7.4185      2.00000
     63      -7.3141      2.00000
     64      -7.3041      2.00000
     65      -7.1522      2.00000
     66      -7.1334      2.00000
     67      -7.1278      2.00000
     68      -7.0481      2.00000
     69      -6.7892      2.00000
     70      -6.7522      2.00000
     71      -6.7189      2.00000
     72      -6.6901      2.00000
     73      -6.6336      2.00000
     74      -6.5086      2.00000
     75      -6.4530      2.00000
     76      -6.3697      2.00000
     77      -6.2379      2.00000
     78      -6.1890      2.00000
     79      -6.0879      2.00000
     80      -6.0680      2.00000
     81      -6.0413      2.00000
     82      -5.8947      2.00000
     83      -5.7252      2.00000
     84      -5.6862      2.00000
     85      -5.6562      2.00000
     86      -5.5709      2.00000
     87      -5.5584      2.00000
     88      -5.5503      2.00000
     89      -5.4853      2.00000
     90      -5.4419      2.00000
     91      -5.4000      2.00000
     92      -5.3843      2.00000
     93      -5.2631      2.00000
     94      -5.1832      2.00000
     95      -5.1001      2.00000
     96      -5.0205      2.00000
     97      -4.9383      2.00000
     98      -4.9128      2.00000
     99      -4.7692      2.00000
    100      -4.7153      2.00000
    101      -4.7002      2.00000
    102      -4.5714      2.00000
    103      -4.5311      2.00000
    104      -4.5132      2.00000
    105      -4.4589      2.00000
    106      -4.4224      2.00000
    107      -4.3797      2.00000
    108      -4.3603      2.00000
    109      -4.1965      2.00000
    110      -4.1787      2.00000
    111      -4.1505      2.00000
    112      -4.0766      2.00000
    113      -4.0396      2.00000
    114      -3.8343      2.00000
    115      -3.7300      2.00000
    116      -3.6953      2.00000
    117      -3.6834      2.00000
    118      -3.3092      2.00000
    119      -2.9446      2.00000
    120      -2.8055      2.00000
    121      -2.7737      2.00000
    122      -2.6883      2.00000
    123      -2.6401      2.00000
    124      -2.6269      2.00000
    125      -2.5617      2.00000
    126      -2.4759      2.00000
    127      -2.4457      2.00000
    128      -2.4144      2.00000
    129      -2.3243      2.00000
    130      -2.2690      2.00000
    131      -2.2591      2.00000
    132      -2.2505      2.00000
    133      -2.1650      2.00000
    134      -2.1286      2.00000
    135      -2.0719      2.00000
    136      -2.0451      2.00000
    137      -2.0310      2.00000
    138      -2.0138      2.00000
    139      -1.8268      2.00000
    140      -1.8229      2.00000
    141      -1.7780      2.00000
    142      -1.6160      2.00000
    143      -1.6064      2.00000
    144      -1.5885      2.00000
    145      -1.3034      2.00000
    146      -1.2610      2.00000
    147      -1.2594      2.00000
    148      -1.1946      2.00000
    149      -1.1892      2.00000
    150      -1.1575      2.00000
    151      -1.1090      2.00000
    152      -0.9999      2.00000
    153      -0.9702      2.00001
    154      -0.7563      2.06029
    155      -0.6753      1.86740
    156      -0.6285      1.27373
    157       3.6593      0.00000
    158       3.6975      0.00000
    159       3.7504      0.00000
    160       3.8326      0.00000
    161       3.8536      0.00000
    162       3.9482      0.00000
    163       4.1096      0.00000
    164       4.1599      0.00000
    165       4.1720      0.00000
    166       4.1913      0.00000
    167       4.2915      0.00000
    168       4.4718      0.00000
    169       4.7111      0.00000
    170       5.1960      0.00000
    171       5.8011      0.00000
    172       5.9516      0.00000
    173       6.1478      0.00000
    174       6.2424      0.00000
    175       6.3962      0.00000
    176       6.4966      0.00000
    177       6.6388      0.00000
    178       6.7046      0.00000
    179       6.7872      0.00000
    180       6.8339      0.00000
    181       6.9862      0.00000
    182       7.2075      0.00000
    183       7.2077      0.00000
    184       7.5012      0.00000
    185       7.5398      0.00000
    186       7.6847      0.00000
    187       7.7956      0.00000
    188       7.8025      0.00000
    189       7.9455      0.00000
    190       7.9820      0.00000
    191       8.0931      0.00000
    192       8.2940      0.00000
    193       8.2977      0.00000
    194       8.3539      0.00000
    195       8.3928      0.00000
    196       8.4982      0.00000
    197       8.6802      0.00000
    198       8.8185      0.00000
    199       8.8214      0.00000
    200       8.8927      0.00000
    201       9.0120      0.00000
    202       9.1641      0.00000
    203       9.3318      0.00000
    204       9.3426      0.00000
    205       9.3451      0.00000
    206       9.4474      0.00000
    207       9.5149      0.00000
    208       9.6736      0.00000
    209       9.8244      0.00000
    210       9.8513      0.00000
    211       9.8641      0.00000
    212       9.9971      0.00000
    213      10.0810      0.00000
    214      10.2569      0.00000
    215      10.2628      0.00000
    216      10.2677      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0696      2.00000
      2     -22.0383      2.00000
      3     -22.0103      2.00000
      4     -21.9931      2.00000
      5     -21.8850      2.00000
      6     -21.8843      2.00000
      7     -21.8499      2.00000
      8     -21.8489      2.00000
      9     -21.7800      2.00000
     10     -21.7774      2.00000
     11     -21.7716      2.00000
     12     -21.7520      2.00000
     13     -20.0881      2.00000
     14     -20.0840      2.00000
     15     -20.0840      2.00000
     16     -20.0821      2.00000
     17     -19.8046      2.00000
     18     -19.7655      2.00000
     19     -19.7117      2.00000
     20     -19.6940      2.00000
     21     -19.5788      2.00000
     22     -19.5605      2.00000
     23     -19.5328      2.00000
     24     -19.5129      2.00000
     25     -19.4817      2.00000
     26     -19.4816      2.00000
     27     -19.4589      2.00000
     28     -19.4434      2.00000
     29     -14.4114      2.00000
     30     -14.4102      2.00000
     31     -14.4073      2.00000
     32     -14.4063      2.00000
     33      -9.8989      2.00000
     34      -9.8682      2.00000
     35      -9.8145      2.00000
     36      -9.7841      2.00000
     37      -9.6945      2.00000
     38      -9.6278      2.00000
     39      -9.6131      2.00000
     40      -9.5884      2.00000
     41      -9.2148      2.00000
     42      -9.1493      2.00000
     43      -9.0193      2.00000
     44      -8.9903      2.00000
     45      -8.6015      2.00000
     46      -8.5883      2.00000
     47      -8.5748      2.00000
     48      -8.5644      2.00000
     49      -8.4766      2.00000
     50      -8.4232      2.00000
     51      -8.2990      2.00000
     52      -8.2579      2.00000
     53      -8.2461      2.00000
     54      -8.1961      2.00000
     55      -8.1044      2.00000
     56      -7.9659      2.00000
     57      -7.5885      2.00000
     58      -7.5162      2.00000
     59      -7.4298      2.00000
     60      -7.4135      2.00000
     61      -7.4073      2.00000
     62      -7.3656      2.00000
     63      -7.3632      2.00000
     64      -7.3227      2.00000
     65      -7.1420      2.00000
     66      -7.1273      2.00000
     67      -7.0753      2.00000
     68      -7.0548      2.00000
     69      -6.7593      2.00000
     70      -6.7058      2.00000
     71      -6.6617      2.00000
     72      -6.6141      2.00000
     73      -6.5589      2.00000
     74      -6.5290      2.00000
     75      -6.3959      2.00000
     76      -6.3664      2.00000
     77      -6.2838      2.00000
     78      -6.2196      2.00000
     79      -6.1913      2.00000
     80      -6.1177      2.00000
     81      -5.9704      2.00000
     82      -5.8386      2.00000
     83      -5.8227      2.00000
     84      -5.7117      2.00000
     85      -5.6579      2.00000
     86      -5.5821      2.00000
     87      -5.5573      2.00000
     88      -5.5454      2.00000
     89      -5.4971      2.00000
     90      -5.4755      2.00000
     91      -5.4162      2.00000
     92      -5.3941      2.00000
     93      -5.1554      2.00000
     94      -5.1171      2.00000
     95      -5.1051      2.00000
     96      -5.0306      2.00000
     97      -4.8147      2.00000
     98      -4.7616      2.00000
     99      -4.7302      2.00000
    100      -4.6339      2.00000
    101      -4.6241      2.00000
    102      -4.5682      2.00000
    103      -4.5674      2.00000
    104      -4.5107      2.00000
    105      -4.5090      2.00000
    106      -4.4539      2.00000
    107      -4.4379      2.00000
    108      -4.3791      2.00000
    109      -4.1875      2.00000
    110      -4.1651      2.00000
    111      -4.1060      2.00000
    112      -4.0853      2.00000
    113      -4.0440      2.00000
    114      -3.9829      2.00000
    115      -3.9613      2.00000
    116      -3.9197      2.00000
    117      -3.5978      2.00000
    118      -3.2490      2.00000
    119      -3.2369      2.00000
    120      -3.0700      2.00000
    121      -2.6075      2.00000
    122      -2.6038      2.00000
    123      -2.5540      2.00000
    124      -2.5024      2.00000
    125      -2.4415      2.00000
    126      -2.3969      2.00000
    127      -2.3691      2.00000
    128      -2.3643      2.00000
    129      -2.2704      2.00000
    130      -2.2345      2.00000
    131      -2.2043      2.00000
    132      -2.1576      2.00000
    133      -2.1508      2.00000
    134      -2.1237      2.00000
    135      -2.1071      2.00000
    136      -2.0808      2.00000
    137      -2.0371      2.00000
    138      -1.9714      2.00000
    139      -1.9350      2.00000
    140      -1.8196      2.00000
    141      -1.8105      2.00000
    142      -1.6875      2.00000
    143      -1.6239      2.00000
    144      -1.6216      2.00000
    145      -1.3137      2.00000
    146      -1.2462      2.00000
    147      -1.2276      2.00000
    148      -1.2212      2.00000
    149      -1.1372      2.00000
    150      -1.1265      2.00000
    151      -1.0357      2.00000
    152      -0.9845      2.00000
    153      -0.9353      2.00005
    154      -0.8408      2.00569
    155      -0.7904      2.03018
    156      -0.7564      2.06019
    157       3.6666      0.00000
    158       3.7350      0.00000
    159       3.8194      0.00000
    160       3.8882      0.00000
    161       3.9209      0.00000
    162       3.9366      0.00000
    163       4.0315      0.00000
    164       4.0675      0.00000
    165       4.1535      0.00000
    166       4.2248      0.00000
    167       4.2871      0.00000
    168       4.4084      0.00000
    169       4.9158      0.00000
    170       5.3837      0.00000
    171       5.3856      0.00000
    172       5.7429      0.00000
    173       6.1211      0.00000
    174       6.1758      0.00000
    175       6.3470      0.00000
    176       6.3934      0.00000
    177       6.6534      0.00000
    178       6.7106      0.00000
    179       6.8247      0.00000
    180       6.9223      0.00000
    181       6.9971      0.00000
    182       7.1335      0.00000
    183       7.2192      0.00000
    184       7.3556      0.00000
    185       7.5337      0.00000
    186       7.6621      0.00000
    187       7.7181      0.00000
    188       7.9392      0.00000
    189       8.0435      0.00000
    190       8.0660      0.00000
    191       8.2425      0.00000
    192       8.2702      0.00000
    193       8.4286      0.00000
    194       8.4899      0.00000
    195       8.5460      0.00000
    196       8.6226      0.00000
    197       8.7205      0.00000
    198       8.7862      0.00000
    199       8.8991      0.00000
    200       8.9936      0.00000
    201       9.0942      0.00000
    202       9.2008      0.00000
    203       9.2341      0.00000
    204       9.3060      0.00000
    205       9.3276      0.00000
    206       9.3802      0.00000
    207       9.4019      0.00000
    208       9.6207      0.00000
    209       9.7276      0.00000
    210       9.8139      0.00000
    211      10.0349      0.00000
    212      10.0923      0.00000
    213      10.1681      0.00000
    214      10.1902      0.00000
    215      10.2231      0.00000
    216      10.2487      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0675      2.00000
      2     -22.0459      2.00000
      3     -21.9660      2.00000
      4     -21.9638      2.00000
      5     -21.9264      2.00000
      6     -21.9223      2.00000
      7     -21.8394      2.00000
      8     -21.8344      2.00000
      9     -21.7832      2.00000
     10     -21.7817      2.00000
     11     -21.7768      2.00000
     12     -21.7570      2.00000
     13     -20.0862      2.00000
     14     -20.0830      2.00000
     15     -20.0822      2.00000
     16     -20.0820      2.00000
     17     -19.8149      2.00000
     18     -19.7838      2.00000
     19     -19.6525      2.00000
     20     -19.6482      2.00000
     21     -19.6381      2.00000
     22     -19.6344      2.00000
     23     -19.4963      2.00000
     24     -19.4958      2.00000
     25     -19.4799      2.00000
     26     -19.4786      2.00000
     27     -19.4626      2.00000
     28     -19.4429      2.00000
     29     -14.4111      2.00000
     30     -14.4105      2.00000
     31     -14.4069      2.00000
     32     -14.4065      2.00000
     33      -9.8234      2.00000
     34      -9.7702      2.00000
     35      -9.7540      2.00000
     36      -9.6780      2.00000
     37      -9.6527      2.00000
     38      -9.6124      2.00000
     39      -9.5411      2.00000
     40      -9.4945      2.00000
     41      -9.3998      2.00000
     42      -9.2644      2.00000
     43      -9.2109      2.00000
     44      -9.1681      2.00000
     45      -8.6942      2.00000
     46      -8.6793      2.00000
     47      -8.5615      2.00000
     48      -8.5590      2.00000
     49      -8.4398      2.00000
     50      -8.4348      2.00000
     51      -8.2664      2.00000
     52      -8.2560      2.00000
     53      -8.2150      2.00000
     54      -8.1909      2.00000
     55      -8.0451      2.00000
     56      -7.9405      2.00000
     57      -7.5462      2.00000
     58      -7.5148      2.00000
     59      -7.4818      2.00000
     60      -7.4580      2.00000
     61      -7.3961      2.00000
     62      -7.3584      2.00000
     63      -7.3312      2.00000
     64      -7.3115      2.00000
     65      -7.0953      2.00000
     66      -7.0950      2.00000
     67      -7.0706      2.00000
     68      -7.0363      2.00000
     69      -6.7003      2.00000
     70      -6.6535      2.00000
     71      -6.6478      2.00000
     72      -6.5894      2.00000
     73      -6.5741      2.00000
     74      -6.5594      2.00000
     75      -6.4605      2.00000
     76      -6.4521      2.00000
     77      -6.2811      2.00000
     78      -6.2772      2.00000
     79      -6.2045      2.00000
     80      -6.1964      2.00000
     81      -5.9835      2.00000
     82      -5.8996      2.00000
     83      -5.7628      2.00000
     84      -5.7229      2.00000
     85      -5.6264      2.00000
     86      -5.5849      2.00000
     87      -5.5626      2.00000
     88      -5.5418      2.00000
     89      -5.5000      2.00000
     90      -5.4477      2.00000
     91      -5.3885      2.00000
     92      -5.3513      2.00000
     93      -5.1667      2.00000
     94      -5.1486      2.00000
     95      -5.0554      2.00000
     96      -5.0482      2.00000
     97      -4.8006      2.00000
     98      -4.7791      2.00000
     99      -4.7191      2.00000
    100      -4.6685      2.00000
    101      -4.6212      2.00000
    102      -4.6048      2.00000
    103      -4.5573      2.00000
    104      -4.5043      2.00000
    105      -4.4900      2.00000
    106      -4.4564      2.00000
    107      -4.4272      2.00000
    108      -4.3925      2.00000
    109      -4.2004      2.00000
    110      -4.1811      2.00000
    111      -4.1465      2.00000
    112      -4.1423      2.00000
    113      -4.1037      2.00000
    114      -4.0014      2.00000
    115      -3.9975      2.00000
    116      -3.9432      2.00000
    117      -3.4533      2.00000
    118      -3.1741      2.00000
    119      -3.0286      2.00000
    120      -2.9574      2.00000
    121      -2.5839      2.00000
    122      -2.5695      2.00000
    123      -2.5061      2.00000
    124      -2.5011      2.00000
    125      -2.4143      2.00000
    126      -2.3882      2.00000
    127      -2.3716      2.00000
    128      -2.2689      2.00000
    129      -2.2638      2.00000
    130      -2.2248      2.00000
    131      -2.2110      2.00000
    132      -2.1576      2.00000
    133      -2.1476      2.00000
    134      -2.1278      2.00000
    135      -2.0741      2.00000
    136      -2.0617      2.00000
    137      -1.9754      2.00000
    138      -1.9747      2.00000
    139      -1.9049      2.00000
    140      -1.8802      2.00000
    141      -1.7975      2.00000
    142      -1.7791      2.00000
    143      -1.7346      2.00000
    144      -1.6827      2.00000
    145      -1.4274      2.00000
    146      -1.3980      2.00000
    147      -1.2221      2.00000
    148      -1.2122      2.00000
    149      -1.1205      2.00000
    150      -1.0867      2.00000
    151      -1.0071      2.00000
    152      -0.9699      2.00001
    153      -0.9531      2.00002
    154      -0.8262      2.00986
    155      -0.7980      2.02451
    156      -0.7614      2.05593
    157       3.6153      0.00000
    158       3.6401      0.00000
    159       3.7871      0.00000
    160       3.8321      0.00000
    161       3.8689      0.00000
    162       3.9245      0.00000
    163       3.9862      0.00000
    164       4.0255      0.00000
    165       4.2761      0.00000
    166       4.2842      0.00000
    167       4.3680      0.00000
    168       4.4468      0.00000
    169       4.9989      0.00000
    170       5.4373      0.00000
    171       5.6565      0.00000
    172       5.8531      0.00000
    173       6.1323      0.00000
    174       6.2346      0.00000
    175       6.2399      0.00000
    176       6.4265      0.00000
    177       6.4346      0.00000
    178       6.5008      0.00000
    179       6.6936      0.00000
    180       6.8226      0.00000
    181       7.0003      0.00000
    182       7.0425      0.00000
    183       7.1865      0.00000
    184       7.2634      0.00000
    185       7.7334      0.00000
    186       7.7486      0.00000
    187       7.8744      0.00000
    188       7.9899      0.00000
    189       8.0060      0.00000
    190       8.1298      0.00000
    191       8.1726      0.00000
    192       8.2037      0.00000
    193       8.3060      0.00000
    194       8.3262      0.00000
    195       8.4887      0.00000
    196       8.5928      0.00000
    197       8.6493      0.00000
    198       8.7746      0.00000
    199       8.8877      0.00000
    200       8.9700      0.00000
    201       8.9888      0.00000
    202       9.1633      0.00000
    203       9.2651      0.00000
    204       9.2785      0.00000
    205       9.3346      0.00000
    206       9.5539      0.00000
    207       9.6175      0.00000
    208       9.7533      0.00000
    209       9.8320      0.00000
    210       9.8772      0.00000
    211       9.9484      0.00000
    212      10.0165      0.00000
    213      10.0733      0.00000
    214      10.1743      0.00000
    215      10.2126      0.00000
    216      10.3020      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0452      2.00000
      2     -22.0268      2.00000
      3     -21.9955      2.00000
      4     -21.9855      2.00000
      5     -21.9042      2.00000
      6     -21.9027      2.00000
      7     -21.8616      2.00000
      8     -21.8598      2.00000
      9     -21.7812      2.00000
     10     -21.7774      2.00000
     11     -21.7704      2.00000
     12     -21.7594      2.00000
     13     -20.0852      2.00000
     14     -20.0833      2.00000
     15     -20.0825      2.00000
     16     -20.0819      2.00000
     17     -19.7782      2.00000
     18     -19.7529      2.00000
     19     -19.6989      2.00000
     20     -19.6853      2.00000
     21     -19.6012      2.00000
     22     -19.5985      2.00000
     23     -19.5335      2.00000
     24     -19.5275      2.00000
     25     -19.4807      2.00000
     26     -19.4790      2.00000
     27     -19.4482      2.00000
     28     -19.4400      2.00000
     29     -14.4100      2.00000
     30     -14.4092      2.00000
     31     -14.4079      2.00000
     32     -14.4072      2.00000
     33      -9.8135      2.00000
     34      -9.7812      2.00000
     35      -9.7344      2.00000
     36      -9.6875      2.00000
     37      -9.6139      2.00000
     38      -9.6002      2.00000
     39      -9.5540      2.00000
     40      -9.5296      2.00000
     41      -9.3603      2.00000
     42      -9.2687      2.00000
     43      -9.2361      2.00000
     44      -9.1863      2.00000
     45      -8.7040      2.00000
     46      -8.6903      2.00000
     47      -8.5690      2.00000
     48      -8.5593      2.00000
     49      -8.4090      2.00000
     50      -8.3600      2.00000
     51      -8.3010      2.00000
     52      -8.2770      2.00000
     53      -8.2133      2.00000
     54      -8.1409      2.00000
     55      -8.1114      2.00000
     56      -7.9906      2.00000
     57      -7.5345      2.00000
     58      -7.5070      2.00000
     59      -7.4818      2.00000
     60      -7.4620      2.00000
     61      -7.3759      2.00000
     62      -7.3549      2.00000
     63      -7.3408      2.00000
     64      -7.3194      2.00000
     65      -7.0915      2.00000
     66      -7.0851      2.00000
     67      -7.0705      2.00000
     68      -7.0450      2.00000
     69      -6.7302      2.00000
     70      -6.6600      2.00000
     71      -6.6566      2.00000
     72      -6.6213      2.00000
     73      -6.5443      2.00000
     74      -6.5222      2.00000
     75      -6.4539      2.00000
     76      -6.3985      2.00000
     77      -6.3008      2.00000
     78      -6.2807      2.00000
     79      -6.2202      2.00000
     80      -6.1786      2.00000
     81      -5.9703      2.00000
     82      -5.9062      2.00000
     83      -5.7927      2.00000
     84      -5.7521      2.00000
     85      -5.6163      2.00000
     86      -5.5918      2.00000
     87      -5.5687      2.00000
     88      -5.5322      2.00000
     89      -5.4930      2.00000
     90      -5.4688      2.00000
     91      -5.3942      2.00000
     92      -5.3421      2.00000
     93      -5.1801      2.00000
     94      -5.1165      2.00000
     95      -5.0740      2.00000
     96      -5.0574      2.00000
     97      -4.8382      2.00000
     98      -4.7814      2.00000
     99      -4.7249      2.00000
    100      -4.6840      2.00000
    101      -4.6408      2.00000
    102      -4.6116      2.00000
    103      -4.5722      2.00000
    104      -4.5559      2.00000
    105      -4.5278      2.00000
    106      -4.4574      2.00000
    107      -4.4054      2.00000
    108      -4.3672      2.00000
    109      -4.2054      2.00000
    110      -4.1883      2.00000
    111      -4.1803      2.00000
    112      -4.1570      2.00000
    113      -4.0540      2.00000
    114      -3.9804      2.00000
    115      -3.9514      2.00000
    116      -3.8183      2.00000
    117      -3.2981      2.00000
    118      -3.0945      2.00000
    119      -2.8918      2.00000
    120      -2.8411      2.00000
    121      -2.7717      2.00000
    122      -2.7331      2.00000
    123      -2.5868      2.00000
    124      -2.5016      2.00000
    125      -2.4415      2.00000
    126      -2.3874      2.00000
    127      -2.3271      2.00000
    128      -2.2950      2.00000
    129      -2.2604      2.00000
    130      -2.2337      2.00000
    131      -2.2038      2.00000
    132      -2.1738      2.00000
    133      -2.1364      2.00000
    134      -2.0739      2.00000
    135      -2.0391      2.00000
    136      -2.0092      2.00000
    137      -1.9720      2.00000
    138      -1.9488      2.00000
    139      -1.9212      2.00000
    140      -1.8893      2.00000
    141      -1.8220      2.00000
    142      -1.7602      2.00000
    143      -1.7155      2.00000
    144      -1.6991      2.00000
    145      -1.4350      2.00000
    146      -1.3976      2.00000
    147      -1.2990      2.00000
    148      -1.2307      2.00000
    149      -1.1770      2.00000
    150      -1.1112      2.00000
    151      -1.0763      2.00000
    152      -1.0487      2.00000
    153      -0.9003      2.00036
    154      -0.8321      2.00796
    155      -0.7693      2.04875
    156      -0.7117      2.04937
    157       3.6626      0.00000
    158       3.7085      0.00000
    159       3.7710      0.00000
    160       3.8349      0.00000
    161       3.8940      0.00000
    162       3.9424      0.00000
    163       3.9743      0.00000
    164       4.0143      0.00000
    165       4.2040      0.00000
    166       4.2882      0.00000
    167       4.3367      0.00000
    168       4.4067      0.00000
    169       5.1585      0.00000
    170       5.5365      0.00000
    171       5.5913      0.00000
    172       5.7794      0.00000
    173       5.9397      0.00000
    174       6.0740      0.00000
    175       6.1310      0.00000
    176       6.2583      0.00000
    177       6.4339      0.00000
    178       6.4954      0.00000
    179       6.5505      0.00000
    180       6.6945      0.00000
    181       7.1220      0.00000
    182       7.1735      0.00000
    183       7.3529      0.00000
    184       7.4024      0.00000
    185       7.7401      0.00000
    186       7.8425      0.00000
    187       7.9331      0.00000
    188       8.0263      0.00000
    189       8.1086      0.00000
    190       8.1495      0.00000
    191       8.2104      0.00000
    192       8.3004      0.00000
    193       8.4276      0.00000
    194       8.4611      0.00000
    195       8.5254      0.00000
    196       8.5671      0.00000
    197       8.6996      0.00000
    198       8.7662      0.00000
    199       8.9101      0.00000
    200       9.0400      0.00000
    201       9.1264      0.00000
    202       9.1948      0.00000
    203       9.2461      0.00000
    204       9.3521      0.00000
    205       9.3840      0.00000
    206       9.4897      0.00000
    207       9.5803      0.00000
    208       9.6534      0.00000
    209       9.7439      0.00000
    210       9.8341      0.00000
    211       9.8971      0.00000
    212       9.9788      0.00000
    213      10.0634      0.00000
    214      10.1182      0.00000
    215      10.1807      0.00000
    216      10.2246      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.960 -15.832   0.101   0.037   0.030  -0.127  -0.046  -0.038
-15.832  19.367  -0.129  -0.047  -0.038   0.163   0.059   0.048
  0.101  -0.129  -9.502  -0.017  -0.070  11.611   0.022   0.094
  0.037  -0.047  -0.017  -9.398  -0.029   0.022  11.473   0.039
  0.030  -0.038  -0.070  -0.029  -9.394   0.094   0.039  11.468
 -0.127   0.163  11.611   0.022   0.094 -14.078  -0.029  -0.126
 -0.046   0.059   0.022  11.473   0.039  -0.029 -13.894  -0.053
 -0.038   0.048   0.094   0.039  11.468  -0.126  -0.053 -13.885
 total augmentation occupancy for first ion, spin component:           1
  2.769   0.473  -0.424  -0.139  -0.160  -0.187  -0.062  -0.068
  0.473   0.156  -0.368  -0.128  -0.122  -0.096  -0.032  -0.034
 -0.424  -0.368   2.471   0.164   0.185   0.436   0.059   0.121
 -0.139  -0.128   0.164   2.029  -0.016   0.058   0.217   0.027
 -0.160  -0.122   0.185  -0.016   2.202   0.121   0.027   0.255
 -0.187  -0.096   0.436   0.058   0.121   0.095   0.018   0.033
 -0.062  -0.032   0.059   0.217   0.027   0.018   0.032   0.006
 -0.068  -0.034   0.121   0.027   0.255   0.033   0.006   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.566   0.000   5.137
  2        1.572   3.566   0.000   5.137
  3        1.572   3.566   0.000   5.138
  4        1.572   3.566   0.000   5.138
  5        1.570   3.565   0.000   5.135
  6        1.570   3.565   0.000   5.136
  7        1.570   3.565   0.000   5.136
  8        1.570   3.565   0.000   5.136
  9        1.572   3.571   0.000   5.143
 10        1.572   3.571   0.000   5.143
 11        1.572   3.571   0.000   5.143
 12        1.572   3.571   0.000   5.143
 13        1.570   3.563   0.000   5.133
 14        1.570   3.563   0.000   5.133
 15        1.570   3.563   0.000   5.133
 16        1.570   3.563   0.000   5.133
 17        1.570   3.563   0.000   5.132
 18        1.570   3.562   0.000   5.132
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.132
 21        1.570   3.564   0.000   5.134
 22        1.570   3.564   0.000   5.134
 23        1.570   3.564   0.000   5.134
 24        1.570   3.564   0.000   5.134
 25        0.877   1.717   0.000   2.594
 26        0.877   1.717   0.000   2.594
 27        0.877   1.718   0.000   2.594
 28        0.877   1.717   0.000   2.594
 29        0.876   1.717   0.000   2.593
 30        0.876   1.717   0.000   2.593
 31        0.876   1.717   0.000   2.593
 32        0.876   1.717   0.000   2.593
 33        0.874   1.704   0.000   2.577
 34        0.874   1.704   0.000   2.577
 35        0.874   1.704   0.000   2.577
 36        0.874   1.704   0.000   2.577
 37        0.631   0.045   0.000   0.676
 38        0.632   0.045   0.000   0.676
 39        0.631   0.045   0.000   0.676
 40        0.631   0.045   0.000   0.676
 41        0.630   0.045   0.000   0.674
 42        0.630   0.045   0.000   0.674
 43        0.630   0.045   0.000   0.674
 44        0.630   0.045   0.000   0.674
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.666
 54        0.583   0.082   0.000   0.666
 55        0.583   0.082   0.000   0.666
 56        0.583   0.082   0.000   0.666
 57        0.588   0.081   0.000   0.669
 58        0.588   0.081   0.000   0.669
 59        0.588   0.081   0.000   0.669
 60        0.588   0.081   0.000   0.669
 61        0.621   0.082   0.000   0.703
 62        0.621   0.082   0.000   0.703
 63        0.621   0.082   0.000   0.703
 64        0.621   0.082   0.000   0.703
 65        0.617   0.084   0.000   0.701
 66        0.617   0.084   0.000   0.701
 67        0.617   0.084   0.000   0.701
 68        0.617   0.084   0.000   0.701
 69        1.217   2.764   0.000   3.981
 70        1.217   2.764   0.000   3.981
 71        1.217   2.764   0.000   3.981
 72        1.217   2.764   0.000   3.981
 73        1.231   2.656   0.000   3.887
 74        1.231   2.657   0.000   3.888
 75        1.231   2.656   0.000   3.887
 76        1.231   2.656   0.000   3.887
 77        0.380   0.398   9.919  10.697
 78        0.380   0.398   9.919  10.697
 79        0.380   0.398   9.919  10.697
 80        0.380   0.398   9.919  10.697
------------------------------------------------
tot       79.010 131.570  39.675 250.255

    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    1.19: real time    1.19
    STRESS:  cpu time    2.16: real time    2.17
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   650.06926   650.06926   650.06926
  Ewald   -3823.73402 -2973.55592 -3850.72715     0.00001    -0.00012    -0.00022
  Hartree  3203.83699  3659.04181  3254.49295    -0.00000    -0.00002    -0.00003
  E(xc)   -1438.36071 -1435.95501 -1437.82437    -0.00000     0.00000    -0.00000
  Local   -3216.16725 -4493.76585 -3261.66448    -0.00000     0.00008     0.00018
  n-local  -950.10603  -980.47889  -966.43711     0.00255     0.01180     0.00663
  augment   313.90356   319.38799   318.01810    -0.00000     0.00000    -0.00000
  Kinetic  5269.74230  5258.13671  5297.11319    -0.02176    -0.04368    -0.02385
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.18410     2.88011     3.04040     0.00000     0.00000     0.00000
  in kB      19.40172     6.08434     6.42295     0.00000     0.00000     0.00000
  external pressure =       10.64 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      758.42
      direct lattice vectors                 reciprocal lattice vectors
     8.657253728  0.000000000  0.000000000     0.115510072  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.657253728  7.650523916 11.450796950     0.115510072  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.102E+03 -.911E+02 -.115E+03   -.906E+02 0.131E+03 0.130E+03   -.116E+02 -.398E+02 -.146E+02   -.321E-03 -.999E-03 -.155E-03
   -.102E+03 0.911E+02 -.115E+03   0.906E+02 -.131E+03 0.130E+03   0.116E+02 0.398E+02 -.146E+02   0.321E-03 0.999E-03 -.156E-03
   0.102E+03 0.911E+02 -.115E+03   -.906E+02 -.131E+03 0.130E+03   -.116E+02 0.398E+02 -.146E+02   -.321E-03 0.999E-03 -.155E-03
   -.102E+03 -.911E+02 -.115E+03   0.906E+02 0.131E+03 0.130E+03   0.116E+02 -.398E+02 -.146E+02   0.321E-03 -.999E-03 -.156E-03
   0.856E+02 -.977E+02 -.107E+03   -.126E+03 0.899E+02 0.119E+03   0.396E+02 0.771E+01 -.119E+02   0.490E-03 -.588E-04 0.283E-03
   -.856E+02 0.977E+02 -.107E+03   0.126E+03 -.899E+02 0.119E+03   -.396E+02 -.771E+01 -.119E+02   -.490E-03 0.588E-04 0.283E-03
   0.856E+02 0.977E+02 -.107E+03   -.126E+03 -.899E+02 0.119E+03   0.396E+02 -.771E+01 -.119E+02   0.490E-03 0.588E-04 0.283E-03
   -.856E+02 -.977E+02 -.107E+03   0.126E+03 0.899E+02 0.119E+03   -.396E+02 0.771E+01 -.119E+02   -.490E-03 -.588E-04 0.283E-03
   -.772E+02 -.877E+02 0.127E+03   0.114E+03 0.752E+02 -.147E+03   -.366E+02 0.123E+02 0.197E+02   -.389E-03 -.115E-03 -.613E-04
   0.772E+02 0.877E+02 0.127E+03   -.114E+03 -.752E+02 -.147E+03   0.366E+02 -.123E+02 0.197E+02   0.389E-03 0.115E-03 -.616E-04
   -.772E+02 0.877E+02 0.127E+03   0.114E+03 -.752E+02 -.147E+03   -.366E+02 -.123E+02 0.197E+02   -.389E-03 0.115E-03 -.613E-04
   0.772E+02 -.877E+02 0.127E+03   -.114E+03 0.752E+02 -.147E+03   0.366E+02 0.123E+02 0.197E+02   0.389E-03 -.115E-03 -.616E-04
   -.665E+02 -.756E+02 0.129E+03   0.497E+02 0.108E+03 -.149E+03   0.167E+02 -.327E+02 0.196E+02   0.592E-03 -.650E-03 0.456E-03
   0.665E+02 0.756E+02 0.129E+03   -.497E+02 -.108E+03 -.149E+03   -.167E+02 0.327E+02 0.196E+02   -.592E-03 0.650E-03 0.456E-03
   -.665E+02 0.756E+02 0.129E+03   0.497E+02 -.108E+03 -.149E+03   0.167E+02 0.327E+02 0.196E+02   0.592E-03 0.650E-03 0.456E-03
   0.665E+02 -.756E+02 0.129E+03   -.497E+02 0.108E+03 -.149E+03   -.167E+02 -.327E+02 0.196E+02   -.592E-03 -.650E-03 0.456E-03
   -.812E+02 -.160E+03 -.561E+01   0.905E+02 0.183E+03 -.280E+02   -.925E+01 -.228E+02 0.336E+02   -.517E-03 -.619E-03 -.759E-03
   0.812E+02 0.160E+03 -.561E+01   -.905E+02 -.183E+03 -.280E+02   0.925E+01 0.228E+02 0.336E+02   0.517E-03 0.619E-03 -.759E-03
   -.812E+02 0.160E+03 -.561E+01   0.905E+02 -.183E+03 -.280E+02   -.925E+01 0.228E+02 0.336E+02   -.517E-03 0.619E-03 -.759E-03
   0.812E+02 -.160E+03 -.561E+01   -.905E+02 0.183E+03 -.280E+02   0.925E+01 -.228E+02 0.336E+02   0.517E-03 -.619E-03 -.759E-03
   0.951E+01 -.161E+03 0.493E+01   -.193E+02 0.185E+03 0.290E+02   0.977E+01 -.244E+02 -.339E+02   0.168E-03 -.687E-03 0.570E-03
   -.951E+01 0.161E+03 0.493E+01   0.193E+02 -.185E+03 0.290E+02   -.977E+01 0.244E+02 -.339E+02   -.168E-03 0.687E-03 0.570E-03
   0.951E+01 0.161E+03 0.493E+01   -.193E+02 -.185E+03 0.290E+02   0.977E+01 0.244E+02 -.339E+02   0.168E-03 0.687E-03 0.570E-03
   -.951E+01 -.161E+03 0.493E+01   0.193E+02 0.185E+03 0.290E+02   -.977E+01 -.244E+02 -.339E+02   -.168E-03 -.687E-03 0.570E-03
   -.607E+02 0.807E+02 0.416E+02   0.654E+02 -.855E+02 -.456E+02   -.442E+01 0.488E+01 0.395E+01   0.614E-03 0.237E-03 0.138E-03
   0.607E+02 -.807E+02 0.416E+02   -.654E+02 0.855E+02 -.456E+02   0.442E+01 -.488E+01 0.395E+01   -.614E-03 -.237E-03 0.138E-03
   -.607E+02 -.807E+02 0.416E+02   0.654E+02 0.855E+02 -.456E+02   -.442E+01 -.488E+01 0.395E+01   0.614E-03 -.237E-03 0.138E-03
   0.607E+02 0.807E+02 0.416E+02   -.654E+02 -.855E+02 -.456E+02   0.442E+01 0.488E+01 0.395E+01   -.614E-03 0.237E-03 0.138E-03
   0.434E+02 0.384E+02 -.932E+02   -.467E+02 -.418E+02 0.997E+02   0.302E+01 0.340E+01 -.636E+01   -.151E-03 0.101E-03 0.828E-04
   -.434E+02 -.384E+02 -.932E+02   0.467E+02 0.418E+02 0.997E+02   -.302E+01 -.340E+01 -.636E+01   0.151E-03 -.101E-03 0.826E-04
   0.434E+02 -.384E+02 -.932E+02   -.467E+02 0.418E+02 0.997E+02   0.302E+01 -.340E+01 -.636E+01   -.151E-03 -.101E-03 0.828E-04
   -.434E+02 0.384E+02 -.932E+02   0.467E+02 -.418E+02 0.997E+02   -.302E+01 0.340E+01 -.636E+01   0.151E-03 0.101E-03 0.826E-04
   -.270E+02 0.110E+03 -.458E+01   0.273E+02 -.118E+03 0.441E+01   -.284E+00 0.776E+01 0.155E+00   -.172E-03 -.937E-03 -.142E-03
   0.270E+02 -.110E+03 -.458E+01   -.273E+02 0.118E+03 0.441E+01   0.284E+00 -.776E+01 0.155E+00   0.172E-03 0.937E-03 -.142E-03
   -.270E+02 -.110E+03 -.458E+01   0.273E+02 0.118E+03 0.441E+01   -.284E+00 -.776E+01 0.155E+00   -.172E-03 0.937E-03 -.142E-03
   0.270E+02 0.110E+03 -.458E+01   -.273E+02 -.118E+03 0.441E+01   0.284E+00 0.776E+01 0.155E+00   0.172E-03 -.937E-03 -.142E-03
   -.328E+02 0.362E+02 0.227E+02   0.361E+02 -.400E+02 -.257E+02   -.315E+01 0.376E+01 0.295E+01   -.217E-04 0.701E-04 0.143E-03
   0.328E+02 -.362E+02 0.227E+02   -.361E+02 0.400E+02 -.257E+02   0.315E+01 -.376E+01 0.295E+01   0.217E-04 -.701E-04 0.143E-03
   -.328E+02 -.362E+02 0.227E+02   0.361E+02 0.400E+02 -.257E+02   -.315E+01 -.376E+01 0.295E+01   -.217E-04 -.701E-04 0.143E-03
   0.328E+02 0.362E+02 0.227E+02   -.361E+02 -.400E+02 -.257E+02   0.315E+01 0.376E+01 0.295E+01   0.217E-04 0.701E-04 0.143E-03
   0.201E+02 0.208E+02 -.459E+02   -.223E+02 -.233E+02 0.507E+02   0.221E+01 0.248E+01 -.469E+01   0.346E-04 0.316E-04 -.202E-03
   -.201E+02 -.208E+02 -.459E+02   0.223E+02 0.233E+02 0.507E+02   -.221E+01 -.248E+01 -.469E+01   -.346E-04 -.316E-04 -.202E-03
   0.201E+02 -.208E+02 -.459E+02   -.223E+02 0.233E+02 0.507E+02   0.221E+01 -.248E+01 -.469E+01   0.346E-04 -.316E-04 -.202E-03
   -.201E+02 0.208E+02 -.459E+02   0.223E+02 -.233E+02 0.507E+02   -.221E+01 0.248E+01 -.469E+01   -.346E-04 0.316E-04 -.202E-03
   -.709E+01 0.547E+02 -.770E+00   0.740E+01 -.604E+02 0.670E+00   -.310E+00 0.569E+01 0.954E-01   -.502E-04 -.113E-03 -.308E-04
   0.709E+01 -.547E+02 -.770E+00   -.740E+01 0.604E+02 0.670E+00   0.310E+00 -.569E+01 0.954E-01   0.502E-04 0.113E-03 -.308E-04
   -.709E+01 -.547E+02 -.770E+00   0.740E+01 0.604E+02 0.670E+00   -.310E+00 -.569E+01 0.954E-01   -.502E-04 0.113E-03 -.308E-04
   0.709E+01 0.547E+02 -.770E+00   -.740E+01 -.604E+02 0.670E+00   0.310E+00 0.569E+01 0.954E-01   0.502E-04 -.113E-03 -.308E-04
   -.116E+02 -.280E+02 0.234E+02   0.121E+02 0.339E+02 -.260E+02   -.504E+00 -.593E+01 0.258E+01   -.367E-04 -.188E-03 -.651E-04
   0.116E+02 0.280E+02 0.234E+02   -.121E+02 -.339E+02 -.260E+02   0.504E+00 0.593E+01 0.258E+01   0.367E-04 0.188E-03 -.651E-04
   -.116E+02 0.280E+02 0.234E+02   0.121E+02 -.339E+02 -.260E+02   -.504E+00 0.593E+01 0.258E+01   -.367E-04 0.188E-03 -.651E-04
   0.116E+02 -.280E+02 0.234E+02   -.121E+02 0.339E+02 -.260E+02   0.504E+00 -.593E+01 0.258E+01   0.367E-04 -.188E-03 -.651E-04
   0.376E+01 0.244E+02 0.303E+02   -.303E+01 -.290E+02 -.351E+02   -.721E+00 0.465E+01 0.480E+01   0.141E-04 -.195E-04 0.350E-04
   -.376E+01 -.244E+02 0.303E+02   0.303E+01 0.290E+02 -.351E+02   0.721E+00 -.465E+01 0.480E+01   -.141E-04 0.195E-04 0.350E-04
   0.376E+01 -.244E+02 0.303E+02   -.303E+01 0.290E+02 -.351E+02   -.721E+00 -.465E+01 0.480E+01   0.141E-04 0.195E-04 0.350E-04
   -.376E+01 0.244E+02 0.303E+02   0.303E+01 -.290E+02 -.351E+02   0.721E+00 0.465E+01 0.480E+01   -.141E-04 -.195E-04 0.350E-04
   -.390E+02 0.919E+00 -.193E+02   0.439E+02 -.194E+01 0.240E+02   -.476E+01 0.101E+01 -.466E+01   -.732E-04 -.152E-03 -.280E-04
   0.390E+02 -.919E+00 -.193E+02   -.439E+02 0.194E+01 0.240E+02   0.476E+01 -.101E+01 -.466E+01   0.732E-04 0.152E-03 -.279E-04
   -.390E+02 -.919E+00 -.193E+02   0.439E+02 0.194E+01 0.240E+02   -.476E+01 -.101E+01 -.466E+01   -.732E-04 0.152E-03 -.280E-04
   0.390E+02 0.919E+00 -.193E+02   -.439E+02 -.194E+01 0.240E+02   0.476E+01 0.101E+01 -.466E+01   0.732E-04 -.152E-03 -.279E-04
   0.218E+02 -.367E+02 -.287E+02   -.227E+02 0.429E+02 0.322E+02   0.827E+00 -.615E+01 -.346E+01   0.125E-03 -.101E-03 0.805E-04
   -.218E+02 0.367E+02 -.287E+02   0.227E+02 -.429E+02 0.322E+02   -.827E+00 0.615E+01 -.346E+01   -.125E-03 0.101E-03 0.806E-04
   0.218E+02 0.367E+02 -.287E+02   -.227E+02 -.429E+02 0.322E+02   0.827E+00 0.615E+01 -.346E+01   0.125E-03 0.101E-03 0.805E-04
   -.218E+02 -.367E+02 -.287E+02   0.227E+02 0.429E+02 0.322E+02   -.827E+00 -.615E+01 -.346E+01   -.125E-03 -.101E-03 0.806E-04
   0.157E+02 0.323E+02 -.304E+02   -.153E+02 -.375E+02 0.351E+02   -.426E+00 0.528E+01 -.467E+01   0.897E-04 -.859E-04 -.329E-05
   -.157E+02 -.323E+02 -.304E+02   0.153E+02 0.375E+02 0.351E+02   0.426E+00 -.528E+01 -.467E+01   -.897E-04 0.859E-04 -.324E-05
   0.157E+02 -.323E+02 -.304E+02   -.153E+02 0.375E+02 0.351E+02   -.426E+00 -.528E+01 -.467E+01   0.897E-04 0.859E-04 -.329E-05
   -.157E+02 0.323E+02 -.304E+02   0.153E+02 -.375E+02 0.351E+02   0.426E+00 0.528E+01 -.467E+01   -.897E-04 -.859E-04 -.324E-05
   -.521E+02 -.500E-01 0.478E+02   0.573E+02 0.565E+00 -.510E+02   -.512E+01 -.511E+00 0.309E+01   -.191E-04 -.572E-03 -.448E-03
   0.521E+02 0.501E-01 0.478E+02   -.573E+02 -.565E+00 -.510E+02   0.512E+01 0.511E+00 0.309E+01   0.191E-04 0.572E-03 -.448E-03
   -.521E+02 0.501E-01 0.478E+02   0.573E+02 -.565E+00 -.510E+02   -.512E+01 0.511E+00 0.309E+01   -.191E-04 0.572E-03 -.448E-03
   0.521E+02 -.499E-01 0.478E+02   -.573E+02 0.565E+00 -.510E+02   0.512E+01 -.511E+00 0.309E+01   0.191E-04 -.572E-03 -.448E-03
   0.141E+03 0.202E+02 0.314E+01   -.169E+03 -.252E+02 -.184E+02   0.277E+02 0.497E+01 0.154E+02   0.911E-03 -.619E-03 0.590E-04
   -.141E+03 -.202E+02 0.314E+01   0.169E+03 0.252E+02 -.184E+02   -.277E+02 -.497E+01 0.154E+02   -.911E-03 0.619E-03 0.592E-04
   0.141E+03 -.202E+02 0.314E+01   -.169E+03 0.252E+02 -.184E+02   0.277E+02 -.497E+01 0.154E+02   0.911E-03 0.619E-03 0.590E-04
   -.141E+03 0.202E+02 0.314E+01   0.169E+03 -.252E+02 -.184E+02   -.277E+02 0.497E+01 0.154E+02   -.911E-03 -.619E-03 0.592E-04
   -.306E+02 0.553E+01 -.133E+01   0.299E+02 -.568E+01 0.122E+01   0.659E+00 0.144E+00 0.107E+00   -.211E-03 0.643E-04 0.343E-03
   0.306E+02 -.553E+01 -.133E+01   -.299E+02 0.568E+01 0.122E+01   -.659E+00 -.144E+00 0.107E+00   0.211E-03 -.643E-04 0.343E-03
   -.306E+02 -.553E+01 -.133E+01   0.299E+02 0.568E+01 0.122E+01   0.659E+00 -.144E+00 0.107E+00   -.211E-03 -.643E-04 0.343E-03
   0.306E+02 0.553E+01 -.133E+01   -.299E+02 -.568E+01 0.122E+01   -.659E+00 0.144E+00 0.107E+00   0.211E-03 0.643E-04 0.343E-03
 -----------------------------------------------------------------------------------------------
   0.100E-03 0.314E-02 -.868E+02   -.142E-13 0.361E-12 -.178E-12   0.711E-14 -.178E-14 0.866E+02   -.268E-08 -.614E-08 0.118E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84941      3.24044      2.05292         0.065203      0.132140      0.026088
      5.80785      4.41008      7.77832        -0.065203     -0.132140      0.026088
      7.17803      0.58482      2.05292         0.065203     -0.132140      0.026088
      1.47922      7.06570      7.77832        -0.065203      0.132140      0.026088
      1.16965      1.78907      2.03720        -0.435247     -0.110888      0.122606
      7.48761      5.86146      7.76259         0.435247      0.110888      0.122606
      5.49827      2.03619      2.03720        -0.435247      0.110888      0.122606
      3.15898      5.61433      7.76259         0.435247     -0.110888      0.122606
      3.85834      5.58035      0.47905         0.341818     -0.155893     -0.154365
      4.79891      2.07017      6.20445        -0.341818      0.155893     -0.154365
      8.18697      5.89543      0.47905         0.341818      0.155893     -0.154365
      0.47028      1.75509      6.20445        -0.341818     -0.155893     -0.154365
      2.18272      7.04183      0.44383        -0.087926      0.141931     -0.037534
      6.47454      0.60869      6.16923         0.087926     -0.141931     -0.037534
      6.51134      4.43396      0.44383        -0.087926     -0.141931     -0.037534
      2.14591      3.21657      6.16923         0.087926      0.141931     -0.037534
      4.92224      4.93485      3.06032         0.005563      0.013362     -0.009102
      3.73501      2.71567      8.78572        -0.005563     -0.013362     -0.009102
      0.59362      6.54093      3.06032         0.005563     -0.013362     -0.009102
      8.06364      1.10959      8.78572        -0.005563      0.013362     -0.009102
      4.36700      4.87738      5.22096        -0.007553      0.015588      0.016334
      4.29026      2.77314     10.94636         0.007553     -0.015588      0.016334
      0.03837      6.59841      5.22096        -0.007553     -0.015588      0.016334
      8.61888      1.05212     10.94636         0.007553      0.015588      0.016334
      2.35465      2.12406      1.73943         0.270781      0.008893     -0.101422
      6.30260      5.52646      7.46483        -0.270781     -0.008893     -0.101422
      6.68328      1.70120      1.73943         0.270781     -0.008893     -0.101422
      1.97398      5.94933      7.46483        -0.270781      0.008893     -0.101422
      2.79059      6.04831      0.95156        -0.197206      0.019207      0.158216
      5.86666      1.60222      6.67695         0.197206     -0.019207      0.158216
      7.11922      5.42748      0.95156        -0.197206     -0.019207      0.158216
      1.53804      2.22304      6.67695         0.197206      0.019207      0.158216
      4.67188      4.30298      4.13649         0.009100      0.008173     -0.007494
      3.98538      3.34754      9.86189        -0.009100     -0.008173     -0.007494
      0.34325      7.17281      4.13649         0.009100     -0.008173     -0.007494
      8.31400      0.47772      9.86189        -0.009100      0.008173     -0.007494
      2.96591      1.39735      1.17067         0.089977     -0.023396     -0.044563
      5.69134      6.25318      6.89606        -0.089977      0.023396     -0.044563
      7.29454      2.42791      1.17067         0.089977      0.023396     -0.044563
      1.36272      5.22261      6.89606        -0.089977     -0.023396     -0.044563
      2.35944      5.57205      1.85315        -0.045244      0.004182      0.036632
      6.29781      2.07847      7.57855         0.045244     -0.004182      0.036632
      6.68807      5.90374      1.85315        -0.045244     -0.004182      0.036632
      1.96918      1.74679      7.57855         0.045244      0.004182      0.036632
      4.72697      3.19589      4.11436        -0.000132      0.001553     -0.003064
      3.93028      4.45464      9.83976         0.000132     -0.001553     -0.003064
      0.39835      0.62937      4.11436        -0.000132     -0.001553     -0.003064
      8.25891      7.02115      9.83976         0.000132      0.001553     -0.003064
      0.71072      4.85159      3.46300         0.021200      0.009351     -0.007123
      7.94653      2.79893      9.18840        -0.021200     -0.009351     -0.007123
      5.03935      6.62420      3.46300         0.021200     -0.009351     -0.007123
      3.61791      1.02633      9.18840        -0.021200      0.009351     -0.007123
      0.73561      3.15247      3.13074         0.014246      0.017786      0.006682
      7.92164      4.49805      8.85614        -0.014246     -0.017786      0.006682
      5.06424      0.67279      3.13074         0.014246     -0.017786      0.006682
      3.59301      6.97773      8.85614        -0.014246      0.017786      0.006682
      1.37534      3.72703      4.60455         0.135036     -0.007047      0.041322
      7.28191      3.92350     10.32994        -0.135036      0.007047      0.041322
      5.70397      0.09823      4.60455         0.135036      0.007047      0.041322
      2.95328      7.55229     10.32994        -0.135036     -0.007047      0.041322
      7.89055      4.68042      4.99747        -0.024411     -0.005577      0.004975
      0.76670      2.97011     10.72287         0.024411      0.005577      0.004975
      3.56193      6.79537      4.99747        -0.024411      0.005577      0.004975
      5.09533      0.85515     10.72287         0.024411     -0.005577      0.004975
      8.07141      3.03149      5.17369        -0.015030      0.006158     -0.004819
      0.58585      4.61903     10.89909         0.015030     -0.006158     -0.004819
      3.74278      0.79377      5.17369        -0.015030     -0.006158     -0.004819
      4.91447      6.85675     10.89909         0.015030      0.006158     -0.004819
      0.62617      3.88174      3.88237         0.111800      0.003604     -0.163665
      8.03108      3.76879      9.60776        -0.111800     -0.003604     -0.163665
      4.95480      7.59405      3.88237         0.111800     -0.003604     -0.163665
      3.70245      0.05648      9.60776        -0.111800      0.003604     -0.163665
      7.98547      3.79255      4.47702        -0.257754     -0.000723      0.120186
      0.67179      3.85797     10.20242         0.257754      0.000723      0.120186
      3.65684      0.03271      4.47702        -0.257754      0.000723      0.120186
      5.00041      7.61781     10.20242         0.257754     -0.000723      0.120186
      4.68830      3.82033      1.26521        -0.001835      0.001029      0.000110
      3.96895      3.83020      6.99060         0.001835     -0.001029      0.000110
      0.35967      0.00493      1.26521        -0.001835     -0.001029      0.000110
      8.29758      7.64559      6.99060         0.001835      0.001029      0.000110
 -----------------------------------------------------------------------------------
    total drift:                                0.000100      0.003137     -0.151603


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.58389927 eV

  energy  without entropy=     -482.59970280  energy(sigma->0) =     -482.58916711

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy =-0.1458173E-01 0.146E-01
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.5752406E+02-0.575E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   1/ 66
  Displacement:        2/  2
  Total:               2/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.7079028449
 B/A-ratio  =     1.1316533118
 C/A-ratio  =     1.4855917596
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.7079028449,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2v.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2v.

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000    -0.500000
    3    -1.000000   179.999999     1.000000     0.000000     0.000000    -0.500000    -0.500000    -0.500000
    4    -1.000000   180.000000     0.000000     1.000000     0.000000    -0.500000    -0.500000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      4.000000
  0.000000  0.333333  0.250000      4.000000
  0.333333  0.333333  0.250000      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      4.000000
  0.000000  0.043246  0.021833      4.000000
  0.038215  0.043246  0.021833      8.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.34: real time    0.34
     LOOP+:  cpu time   24.52: real time   33.45


----------------------------------------- Iteration    4(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    1.98: real time    1.98
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.07: real time    2.07

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.4321479E+00  (-0.1076417E+01)
 number of electron     312.0021287 magnetization 
 augmentation part       51.9496016 magnetization 

 Broyden mixing:
  rms(total) = 0.47348E+00    rms(broyden)= 0.47318E+00
  rms(prec ) = 0.54662E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10596.96465101
  -Hartree energ DENC   =    -10066.02874784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1340.70261191
  PAW double counting   =     28291.86205494   -29053.39864329
  entropy T*S    EENTRO =         0.02257923
  eigenvalues    EBANDS =     -2622.79751761
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -483.01604628 eV

  energy without entropy =     -483.03862551  energy(sigma->0) =     -483.02357269


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   2)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    1.97: real time    1.97
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.04: real time    2.10

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) : 0.3876933E+00  (-0.1357780E+00)
 number of electron     312.0021218 magnetization 
 augmentation part       51.5930335 magnetization 

 Broyden mixing:
  rms(total) = 0.17119E+00    rms(broyden)= 0.17113E+00
  rms(prec ) = 0.18925E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2408
  1.2408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10596.96465101
  -Hartree energ DENC   =    -10123.00194357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1344.08229013
  PAW double counting   =     28172.74700417   -28938.31946021
  entropy T*S    EENTRO =         0.01911752
  eigenvalues    EBANDS =     -2564.77697743
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62835302 eV

  energy without entropy =     -482.64747054  energy(sigma->0) =     -482.63472553


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    2.12: real time    2.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.18: real time    2.19

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.3255205E-01  (-0.1816970E-01)
 number of electron     312.0021212 magnetization 
 augmentation part       51.5164245 magnetization 

 Broyden mixing:
  rms(total) = 0.73725E-01    rms(broyden)= 0.73688E-01
  rms(prec ) = 0.80830E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4047
  1.3180  1.4913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10596.96465101
  -Hartree energ DENC   =    -10138.38153206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1344.98166583
  PAW double counting   =     28067.06539424   -28830.71763259
  entropy T*S    EENTRO =         0.01868429
  eigenvalues    EBANDS =     -2552.18399706
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.59580097 eV

  energy without entropy =     -482.61448526  energy(sigma->0) =     -482.60202907


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    2.20: real time    2.20
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.26: real time    2.27

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.7957528E-02  (-0.2548993E-02)
 number of electron     312.0021212 magnetization 
 augmentation part       51.5543832 magnetization 

 Broyden mixing:
  rms(total) = 0.34249E-01    rms(broyden)= 0.34235E-01
  rms(prec ) = 0.38382E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3812
  2.2034  0.9700  0.9700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10596.96465101
  -Hartree energ DENC   =    -10137.90740482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1344.91120928
  PAW double counting   =     28005.59204770   -28767.32564737
  entropy T*S    EENTRO =         0.01891755
  eigenvalues    EBANDS =     -2554.49858216
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58784344 eV

  energy without entropy =     -482.60676099  energy(sigma->0) =     -482.59414929


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    2.05: real time    2.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.11: real time    2.13

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) : 0.1749731E-02  (-0.4688730E-03)
 number of electron     312.0021213 magnetization 
 augmentation part       51.5418716 magnetization 

 Broyden mixing:
  rms(total) = 0.10042E-01    rms(broyden)= 0.10038E-01
  rms(prec ) = 0.11326E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3692
  2.3276  1.0557  1.0557  1.0376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10596.96465101
  -Hartree energ DENC   =    -10141.27335717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1345.10511797
  PAW double counting   =     27982.25618090   -28743.23548064
  entropy T*S    EENTRO =         0.01862612
  eigenvalues    EBANDS =     -2552.07879727
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58609371 eV

  energy without entropy =     -482.60471983  energy(sigma->0) =     -482.59230242


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    2.18: real time    2.18
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.24: real time    2.25

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.6915100E-04  (-0.9887041E-04)
 number of electron     312.0021212 magnetization 
 augmentation part       51.5375453 magnetization 

 Broyden mixing:
  rms(total) = 0.45535E-02    rms(broyden)= 0.45501E-02
  rms(prec ) = 0.51511E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3976
  2.4258  1.5645  1.0540  0.9719  0.9719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10596.96465101
  -Hartree energ DENC   =    -10142.15114070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1345.14757264
  PAW double counting   =     27980.55995266   -28741.33773079
  entropy T*S    EENTRO =         0.01847485
  eigenvalues    EBANDS =     -2551.44476960
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58602456 eV

  energy without entropy =     -482.60449941  energy(sigma->0) =     -482.59218284


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   7)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    2.10: real time    2.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.17: real time    2.18

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.1705569E-05  (-0.2474867E-04)
 number of electron     312.0021213 magnetization 
 augmentation part       51.5408466 magnetization 

 Broyden mixing:
  rms(total) = 0.16397E-02    rms(broyden)= 0.16379E-02
  rms(prec ) = 0.18572E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4254
  2.4996  1.8900  1.2699  0.9668  0.9630  0.9630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10596.96465101
  -Hartree energ DENC   =    -10142.07055095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1345.13545639
  PAW double counting   =     27982.35180027   -28743.07295278
  entropy T*S    EENTRO =         0.01846983
  eigenvalues    EBANDS =     -2551.56986541
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58602627 eV

  energy without entropy =     -482.60449610  energy(sigma->0) =     -482.59218288


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   8)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    1.98: real time    1.98
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.04: real time    2.05

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) :-0.1451346E-05  (-0.2127429E-05)
 number of electron     312.0021213 magnetization 
 augmentation part       51.5406446 magnetization 

 Broyden mixing:
  rms(total) = 0.59222E-03    rms(broyden)= 0.59205E-03
  rms(prec ) = 0.70650E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4385
  2.5750  2.3231  1.1272  1.1272  0.9953  0.9609  0.9609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10596.96465101
  -Hartree energ DENC   =    -10142.26349292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1345.14272821
  PAW double counting   =     27983.91549864   -28744.63478185
  entropy T*S    EENTRO =         0.01843435
  eigenvalues    EBANDS =     -2551.38603054
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58602772 eV

  energy without entropy =     -482.60446207  energy(sigma->0) =     -482.59217250


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   9)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    2.05: real time    2.05
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.10: real time    2.11

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.4924345E-06  (-0.6363485E-06)
 number of electron     312.0021213 magnetization 
 augmentation part       51.5406446 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10596.96465101
  -Hartree energ DENC   =    -10142.32312327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1345.14431256
  PAW double counting   =     27984.80631538   -28745.52868070
  entropy T*S    EENTRO =         0.01841228
  eigenvalues    EBANDS =     -2551.32488084
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58602821 eV

  energy without entropy =     -482.60444049  energy(sigma->0) =     -482.59216564


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.9163
   2-  1s   -505.9163
   3-  1s   -505.9164
   4-  1s   -505.9163
   5-  1s   -506.0824
   6-  1s   -506.0824
   7-  1s   -506.0824
   8-  1s   -506.0823
   9-  1s   -506.0865
  10-  1s   -506.0865
  11-  1s   -506.0865
  12-  1s   -506.0865
  13-  1s   -506.1971
  14-  1s   -506.1971
  15-  1s   -506.1971
  16-  1s   -506.1971
  17-  1s   -506.0251
  18-  1s   -506.0250
  19-  1s   -506.0250
  20-  1s   -506.0250
  21-  1s   -505.9686
  22-  1s   -505.9686
  23-  1s   -505.9686
  24-  1s   -505.9686
  25-  1s   -267.3305
  26-  1s   -267.3305
  27-  1s   -267.3305
  28-  1s   -267.3305
  29-  1s   -267.4419
  30-  1s   -267.4419
  31-  1s   -267.4419
  32-  1s   -267.4419
  33-  1s   -267.3477
  34-  1s   -267.3477
  35-  1s   -267.3477
  36-  1s   -267.3477
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3865
  70-  1s   -378.3865
  71-  1s   -378.3865
  72-  1s   -378.3865
  73-  1s   -376.6810
  74-  1s   -376.6810
  75-  1s   -376.6810
  76-  1s   -376.6810
  77-  1s  -9518.6164  2s  -1152.0567  2p   -997.7075  3s   -123.6356  3p    -77.8325
     
  78-  1s  -9518.6164  2s  -1152.0567  2p   -997.7074  3s   -123.6355  3p    -77.8325
     
  79-  1s  -9518.6164  2s  -1152.0567  2p   -997.7074  3s   -123.6356  3p    -77.8325
     
  80-  1s  -9518.6164  2s  -1152.0567  2p   -997.7074  3s   -123.6355  3p    -77.8325
     

 E-fermi :  -0.7418     XC(G=0):  -8.6395     alpha+bet : -6.5353


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0536      2.00000
      2     -22.0073      2.00000
      3     -21.9227      2.00000
      4     -21.9224      2.00000
      5     -21.8542      2.00000
      6     -21.8542      2.00000
      7     -21.8435      2.00000
      8     -21.8331      2.00000
      9     -21.8083      2.00000
     10     -21.7662      2.00000
     11     -21.7651      2.00000
     12     -21.7607      2.00000
     13     -20.0595      2.00000
     14     -20.0532      2.00000
     15     -20.0504      2.00000
     16     -20.0501      2.00000
     17     -19.8451      2.00000
     18     -19.7944      2.00000
     19     -19.6591      2.00000
     20     -19.6555      2.00000
     21     -19.6003      2.00000
     22     -19.5803      2.00000
     23     -19.5645      2.00000
     24     -19.5497      2.00000
     25     -19.5219      2.00000
     26     -19.4709      2.00000
     27     -19.4617      2.00000
     28     -19.4588      2.00000
     29     -14.4595      2.00000
     30     -14.4584      2.00000
     31     -14.4521      2.00000
     32     -14.4513      2.00000
     33      -9.9455      2.00000
     34      -9.8981      2.00000
     35      -9.8784      2.00000
     36      -9.8131      2.00000
     37      -9.7519      2.00000
     38      -9.6787      2.00000
     39      -9.6113      2.00000
     40      -9.6061      2.00000
     41      -9.2981      2.00000
     42      -9.1789      2.00000
     43      -9.1515      2.00000
     44      -9.0661      2.00000
     45      -8.6266      2.00000
     46      -8.6247      2.00000
     47      -8.6203      2.00000
     48      -8.6023      2.00000
     49      -8.5240      2.00000
     50      -8.5225      2.00000
     51      -8.2845      2.00000
     52      -8.2630      2.00000
     53      -8.2545      2.00000
     54      -8.2484      2.00000
     55      -7.8291      2.00000
     56      -7.6501      2.00000
     57      -7.6306      2.00000
     58      -7.6123      2.00000
     59      -7.5505      2.00000
     60      -7.4495      2.00000
     61      -7.4338      2.00000
     62      -7.4287      2.00000
     63      -7.3645      2.00000
     64      -7.3488      2.00000
     65      -7.1587      2.00000
     66      -7.1414      2.00000
     67      -7.1354      2.00000
     68      -7.0563      2.00000
     69      -6.8149      2.00000
     70      -6.7836      2.00000
     71      -6.7532      2.00000
     72      -6.7383      2.00000
     73      -6.6642      2.00000
     74      -6.5626      2.00000
     75      -6.4982      2.00000
     76      -6.4108      2.00000
     77      -6.2765      2.00000
     78      -6.2182      2.00000
     79      -6.1317      2.00000
     80      -6.1030      2.00000
     81      -6.0610      2.00000
     82      -5.9141      2.00000
     83      -5.7727      2.00000
     84      -5.7287      2.00000
     85      -5.6961      2.00000
     86      -5.6146      2.00000
     87      -5.5866      2.00000
     88      -5.5643      2.00000
     89      -5.5031      2.00000
     90      -5.4529      2.00000
     91      -5.4262      2.00000
     92      -5.4123      2.00000
     93      -5.3219      2.00000
     94      -5.2605      2.00000
     95      -5.1671      2.00000
     96      -5.0937      2.00000
     97      -5.0294      2.00000
     98      -5.0007      2.00000
     99      -4.8737      2.00000
    100      -4.8192      2.00000
    101      -4.8036      2.00000
    102      -4.6883      2.00000
    103      -4.6339      2.00000
    104      -4.6209      2.00000
    105      -4.5710      2.00000
    106      -4.5366      2.00000
    107      -4.4935      2.00000
    108      -4.4737      2.00000
    109      -4.3161      2.00000
    110      -4.3003      2.00000
    111      -4.2568      2.00000
    112      -4.1948      2.00000
    113      -4.1628      2.00000
    114      -3.9592      2.00000
    115      -3.8347      2.00000
    116      -3.8329      2.00000
    117      -3.7863      2.00000
    118      -3.3854      2.00000
    119      -3.0072      2.00000
    120      -2.8694      2.00000
    121      -2.8394      2.00000
    122      -2.7467      2.00000
    123      -2.7013      2.00000
    124      -2.6910      2.00000
    125      -2.6185      2.00000
    126      -2.5401      2.00000
    127      -2.5110      2.00000
    128      -2.4757      2.00000
    129      -2.3926      2.00000
    130      -2.3479      2.00000
    131      -2.3247      2.00000
    132      -2.3215      2.00000
    133      -2.2276      2.00000
    134      -2.1982      2.00000
    135      -2.1399      2.00000
    136      -2.1171      2.00000
    137      -2.1048      2.00000
    138      -2.0905      2.00000
    139      -1.9054      2.00000
    140      -1.9047      2.00000
    141      -1.8627      2.00000
    142      -1.6961      2.00000
    143      -1.6885      2.00000
    144      -1.6769      2.00000
    145      -1.3974      2.00000
    146      -1.3599      2.00000
    147      -1.3513      2.00000
    148      -1.2950      2.00000
    149      -1.2800      2.00000
    150      -1.2486      2.00000
    151      -1.2070      2.00000
    152      -1.0946      2.00001
    153      -1.0629      2.00005
    154      -0.8650      2.07090
    155      -0.8062      1.87773
    156      -0.7560      1.23887
    157       3.5256      0.00000
    158       3.5635      0.00000
    159       3.6291      0.00000
    160       3.6942      0.00000
    161       3.7141      0.00000
    162       3.8281      0.00000
    163       3.9543      0.00000
    164       4.0025      0.00000
    165       4.0500      0.00000
    166       4.0625      0.00000
    167       4.1431      0.00000
    168       4.3233      0.00000
    169       4.5258      0.00000
    170       5.0103      0.00000
    171       5.6423      0.00000
    172       5.7919      0.00000
    173       5.9940      0.00000
    174       6.0493      0.00000
    175       6.2450      0.00000
    176       6.3187      0.00000
    177       6.4893      0.00000
    178       6.5048      0.00000
    179       6.6196      0.00000
    180       6.6766      0.00000
    181       6.7931      0.00000
    182       7.0301      0.00000
    183       7.0463      0.00000
    184       7.3316      0.00000
    185       7.3839      0.00000
    186       7.5297      0.00000
    187       7.6324      0.00000
    188       7.6724      0.00000
    189       7.7832      0.00000
    190       7.8466      0.00000
    191       7.9440      0.00000
    192       8.1279      0.00000
    193       8.1494      0.00000
    194       8.2021      0.00000
    195       8.2193      0.00000
    196       8.3555      0.00000
    197       8.4893      0.00000
    198       8.6148      0.00000
    199       8.6535      0.00000
    200       8.6896      0.00000
    201       8.8567      0.00000
    202       9.0039      0.00000
    203       9.1353      0.00000
    204       9.1770      0.00000
    205       9.1792      0.00000
    206       9.2695      0.00000
    207       9.3330      0.00000
    208       9.4733      0.00000
    209       9.6358      0.00000
    210       9.6691      0.00000
    211       9.6899      0.00000
    212       9.8281      0.00000
    213       9.8999      0.00000
    214      10.0448      0.00000
    215      10.0769      0.00000
    216      10.0933      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0276      2.00000
      2     -21.9863      2.00000
      3     -21.9671      2.00000
      4     -21.9420      2.00000
      5     -21.8457      2.00000
      6     -21.8437      2.00000
      7     -21.8370      2.00000
      8     -21.8325      2.00000
      9     -21.8019      2.00000
     10     -21.7807      2.00000
     11     -21.7666      2.00000
     12     -21.7656      2.00000
     13     -20.0570      2.00000
     14     -20.0527      2.00000
     15     -20.0524      2.00000
     16     -20.0507      2.00000
     17     -19.8034      2.00000
     18     -19.7600      2.00000
     19     -19.7135      2.00000
     20     -19.6916      2.00000
     21     -19.5803      2.00000
     22     -19.5623      2.00000
     23     -19.5564      2.00000
     24     -19.5487      2.00000
     25     -19.5161      2.00000
     26     -19.4839      2.00000
     27     -19.4729      2.00000
     28     -19.4691      2.00000
     29     -14.4576      2.00000
     30     -14.4564      2.00000
     31     -14.4539      2.00000
     32     -14.4528      2.00000
     33      -9.9301      2.00000
     34      -9.9031      2.00000
     35      -9.8518      2.00000
     36      -9.8192      2.00000
     37      -9.7315      2.00000
     38      -9.6654      2.00000
     39      -9.6566      2.00000
     40      -9.6304      2.00000
     41      -9.2675      2.00000
     42      -9.2095      2.00000
     43      -9.0837      2.00000
     44      -9.0527      2.00000
     45      -8.6388      2.00000
     46      -8.6315      2.00000
     47      -8.6176      2.00000
     48      -8.6087      2.00000
     49      -8.4822      2.00000
     50      -8.4186      2.00000
     51      -8.3176      2.00000
     52      -8.2816      2.00000
     53      -8.2642      2.00000
     54      -8.2051      2.00000
     55      -8.1199      2.00000
     56      -7.9650      2.00000
     57      -7.5970      2.00000
     58      -7.5344      2.00000
     59      -7.4632      2.00000
     60      -7.4270      2.00000
     61      -7.4251      2.00000
     62      -7.4012      2.00000
     63      -7.3945      2.00000
     64      -7.3666      2.00000
     65      -7.1483      2.00000
     66      -7.1345      2.00000
     67      -7.0866      2.00000
     68      -7.0638      2.00000
     69      -6.7970      2.00000
     70      -6.7446      2.00000
     71      -6.6955      2.00000
     72      -6.6477      2.00000
     73      -6.5991      2.00000
     74      -6.5757      2.00000
     75      -6.4367      2.00000
     76      -6.4091      2.00000
     77      -6.3204      2.00000
     78      -6.2609      2.00000
     79      -6.2329      2.00000
     80      -6.1573      2.00000
     81      -5.9911      2.00000
     82      -5.8545      2.00000
     83      -5.8543      2.00000
     84      -5.7358      2.00000
     85      -5.7050      2.00000
     86      -5.6302      2.00000
     87      -5.5989      2.00000
     88      -5.5683      2.00000
     89      -5.5155      2.00000
     90      -5.5006      2.00000
     91      -5.4348      2.00000
     92      -5.4266      2.00000
     93      -5.2174      2.00000
     94      -5.1864      2.00000
     95      -5.1731      2.00000
     96      -5.1005      2.00000
     97      -4.9103      2.00000
     98      -4.8567      2.00000
     99      -4.8351      2.00000
    100      -4.7407      2.00000
    101      -4.7291      2.00000
    102      -4.6795      2.00000
    103      -4.6758      2.00000
    104      -4.6204      2.00000
    105      -4.6160      2.00000
    106      -4.5637      2.00000
    107      -4.5485      2.00000
    108      -4.4922      2.00000
    109      -4.3065      2.00000
    110      -4.2834      2.00000
    111      -4.2146      2.00000
    112      -4.2027      2.00000
    113      -4.1666      2.00000
    114      -4.1021      2.00000
    115      -4.0815      2.00000
    116      -4.0384      2.00000
    117      -3.6612      2.00000
    118      -3.3233      2.00000
    119      -3.2991      2.00000
    120      -3.1362      2.00000
    121      -2.6720      2.00000
    122      -2.6687      2.00000
    123      -2.6215      2.00000
    124      -2.5706      2.00000
    125      -2.5073      2.00000
    126      -2.4614      2.00000
    127      -2.4334      2.00000
    128      -2.4277      2.00000
    129      -2.3424      2.00000
    130      -2.3059      2.00000
    131      -2.2716      2.00000
    132      -2.2300      2.00000
    133      -2.2275      2.00000
    134      -2.1965      2.00000
    135      -2.1745      2.00000
    136      -2.1553      2.00000
    137      -2.1069      2.00000
    138      -2.0451      2.00000
    139      -2.0112      2.00000
    140      -1.9025      2.00000
    141      -1.8938      2.00000
    142      -1.7690      2.00000
    143      -1.7127      2.00000
    144      -1.7069      2.00000
    145      -1.4066      2.00000
    146      -1.3430      2.00000
    147      -1.3230      2.00000
    148      -1.3214      2.00000
    149      -1.2392      2.00000
    150      -1.2189      2.00000
    151      -1.1290      2.00000
    152      -1.0927      2.00001
    153      -1.0338      2.00029
    154      -0.9590      2.00883
    155      -0.8966      2.05087
    156      -0.8709      2.06968
    157       3.5383      0.00000
    158       3.6102      0.00000
    159       3.6802      0.00000
    160       3.7445      0.00000
    161       3.7789      0.00000
    162       3.8083      0.00000
    163       3.8802      0.00000
    164       3.9153      0.00000
    165       4.0293      0.00000
    166       4.0869      0.00000
    167       4.1553      0.00000
    168       4.2668      0.00000
    169       4.7339      0.00000
    170       5.2075      0.00000
    171       5.2108      0.00000
    172       5.5810      0.00000
    173       5.9562      0.00000
    174       6.0119      0.00000
    175       6.1834      0.00000
    176       6.2114      0.00000
    177       6.4973      0.00000
    178       6.5123      0.00000
    179       6.6601      0.00000
    180       6.7659      0.00000
    181       6.8392      0.00000
    182       6.9682      0.00000
    183       7.0534      0.00000
    184       7.2102      0.00000
    185       7.3662      0.00000
    186       7.4966      0.00000
    187       7.5427      0.00000
    188       7.7854      0.00000
    189       7.8851      0.00000
    190       7.9084      0.00000
    191       8.0885      0.00000
    192       8.1155      0.00000
    193       8.2710      0.00000
    194       8.3271      0.00000
    195       8.3848      0.00000
    196       8.4441      0.00000
    197       8.5457      0.00000
    198       8.6217      0.00000
    199       8.7131      0.00000
    200       8.8247      0.00000
    201       8.9128      0.00000
    202       9.0250      0.00000
    203       9.0711      0.00000
    204       9.1388      0.00000
    205       9.1629      0.00000
    206       9.2116      0.00000
    207       9.2391      0.00000
    208       9.4555      0.00000
    209       9.5440      0.00000
    210       9.6390      0.00000
    211       9.8296      0.00000
    212       9.9140      0.00000
    213       9.9884      0.00000
    214       9.9977      0.00000
    215      10.0466      0.00000
    216      10.0611      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0237      2.00000
      2     -21.9948      2.00000
      3     -21.9143      2.00000
      4     -21.9137      2.00000
      5     -21.8890      2.00000
      6     -21.8801      2.00000
      7     -21.8338      2.00000
      8     -21.8318      2.00000
      9     -21.8037      2.00000
     10     -21.7854      2.00000
     11     -21.7682      2.00000
     12     -21.7617      2.00000
     13     -20.0548      2.00000
     14     -20.0513      2.00000
     15     -20.0507      2.00000
     16     -20.0503      2.00000
     17     -19.8138      2.00000
     18     -19.7801      2.00000
     19     -19.6548      2.00000
     20     -19.6482      2.00000
     21     -19.6383      2.00000
     22     -19.6326      2.00000
     23     -19.5415      2.00000
     24     -19.5384      2.00000
     25     -19.5014      2.00000
     26     -19.4778      2.00000
     27     -19.4675      2.00000
     28     -19.4663      2.00000
     29     -14.4573      2.00000
     30     -14.4567      2.00000
     31     -14.4536      2.00000
     32     -14.4530      2.00000
     33      -9.8589      2.00000
     34      -9.8125      2.00000
     35      -9.7945      2.00000
     36      -9.7257      2.00000
     37      -9.6885      2.00000
     38      -9.6460      2.00000
     39      -9.5835      2.00000
     40      -9.5420      2.00000
     41      -9.4423      2.00000
     42      -9.3111      2.00000
     43      -9.2671      2.00000
     44      -9.2248      2.00000
     45      -8.7264      2.00000
     46      -8.7212      2.00000
     47      -8.6057      2.00000
     48      -8.6011      2.00000
     49      -8.4502      2.00000
     50      -8.4352      2.00000
     51      -8.2855      2.00000
     52      -8.2769      2.00000
     53      -8.2333      2.00000
     54      -8.1971      2.00000
     55      -8.0643      2.00000
     56      -7.9418      2.00000
     57      -7.5590      2.00000
     58      -7.5239      2.00000
     59      -7.4944      2.00000
     60      -7.4688      2.00000
     61      -7.4330      2.00000
     62      -7.3882      2.00000
     63      -7.3756      2.00000
     64      -7.3568      2.00000
     65      -7.1070      2.00000
     66      -7.1055      2.00000
     67      -7.0777      2.00000
     68      -7.0430      2.00000
     69      -6.7446      2.00000
     70      -6.6884      2.00000
     71      -6.6834      2.00000
     72      -6.6372      2.00000
     73      -6.6085      2.00000
     74      -6.5996      2.00000
     75      -6.4997      2.00000
     76      -6.4990      2.00000
     77      -6.3182      2.00000
     78      -6.3182      2.00000
     79      -6.2439      2.00000
     80      -6.2300      2.00000
     81      -6.0106      2.00000
     82      -5.9291      2.00000
     83      -5.7865      2.00000
     84      -5.7636      2.00000
     85      -5.6688      2.00000
     86      -5.6047      2.00000
     87      -5.5886      2.00000
     88      -5.5546      2.00000
     89      -5.5183      2.00000
     90      -5.4665      2.00000
     91      -5.4219      2.00000
     92      -5.3859      2.00000
     93      -5.2382      2.00000
     94      -5.2195      2.00000
     95      -5.1232      2.00000
     96      -5.1219      2.00000
     97      -4.8990      2.00000
     98      -4.8781      2.00000
     99      -4.8180      2.00000
    100      -4.7732      2.00000
    101      -4.7253      2.00000
    102      -4.7153      2.00000
    103      -4.6625      2.00000
    104      -4.6112      2.00000
    105      -4.6008      2.00000
    106      -4.5653      2.00000
    107      -4.5377      2.00000
    108      -4.5014      2.00000
    109      -4.3205      2.00000
    110      -4.2987      2.00000
    111      -4.2651      2.00000
    112      -4.2599      2.00000
    113      -4.2148      2.00000
    114      -4.1170      2.00000
    115      -4.1160      2.00000
    116      -4.0604      2.00000
    117      -3.5263      2.00000
    118      -3.2481      2.00000
    119      -3.0976      2.00000
    120      -3.0248      2.00000
    121      -2.6476      2.00000
    122      -2.6428      2.00000
    123      -2.5733      2.00000
    124      -2.5634      2.00000
    125      -2.4800      2.00000
    126      -2.4573      2.00000
    127      -2.4432      2.00000
    128      -2.3428      2.00000
    129      -2.3327      2.00000
    130      -2.2959      2.00000
    131      -2.2793      2.00000
    132      -2.2210      2.00000
    133      -2.2180      2.00000
    134      -2.1991      2.00000
    135      -2.1469      2.00000
    136      -2.1369      2.00000
    137      -2.0541      2.00000
    138      -2.0513      2.00000
    139      -1.9855      2.00000
    140      -1.9562      2.00000
    141      -1.8779      2.00000
    142      -1.8614      2.00000
    143      -1.8166      2.00000
    144      -1.7639      2.00000
    145      -1.5226      2.00000
    146      -1.4954      2.00000
    147      -1.3216      2.00000
    148      -1.3105      2.00000
    149      -1.2229      2.00000
    150      -1.1822      2.00000
    151      -1.1110      2.00000
    152      -1.0746      2.00003
    153      -1.0502      2.00012
    154      -0.9311      2.02223
    155      -0.9136      2.03552
    156      -0.8746      2.06803
    157       3.4837      0.00000
    158       3.5075      0.00000
    159       3.6612      0.00000
    160       3.6955      0.00000
    161       3.7325      0.00000
    162       3.7977      0.00000
    163       3.8602      0.00000
    164       3.8976      0.00000
    165       4.1249      0.00000
    166       4.1340      0.00000
    167       4.2194      0.00000
    168       4.2974      0.00000
    169       4.8152      0.00000
    170       5.2575      0.00000
    171       5.4884      0.00000
    172       5.7006      0.00000
    173       5.9451      0.00000
    174       6.0525      0.00000
    175       6.0663      0.00000
    176       6.2508      0.00000
    177       6.2518      0.00000
    178       6.3053      0.00000
    179       6.5017      0.00000
    180       6.6455      0.00000
    181       6.8641      0.00000
    182       6.9013      0.00000
    183       7.0414      0.00000
    184       7.1163      0.00000
    185       7.5793      0.00000
    186       7.6074      0.00000
    187       7.7343      0.00000
    188       7.8373      0.00000
    189       7.8451      0.00000
    190       7.9752      0.00000
    191       8.0162      0.00000
    192       8.0434      0.00000
    193       8.1496      0.00000
    194       8.1690      0.00000
    195       8.3239      0.00000
    196       8.4270      0.00000
    197       8.4604      0.00000
    198       8.5831      0.00000
    199       8.7099      0.00000
    200       8.7793      0.00000
    201       8.8175      0.00000
    202       8.9984      0.00000
    203       9.0884      0.00000
    204       9.1089      0.00000
    205       9.1665      0.00000
    206       9.3950      0.00000
    207       9.4562      0.00000
    208       9.5851      0.00000
    209       9.6489      0.00000
    210       9.6931      0.00000
    211       9.7550      0.00000
    212       9.8259      0.00000
    213       9.9053      0.00000
    214       9.9827      0.00000
    215      10.0195      0.00000
    216      10.1319      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0020      2.00000
      2     -21.9772      2.00000
      3     -21.9501      2.00000
      4     -21.9351      2.00000
      5     -21.8669      2.00000
      6     -21.8643      2.00000
      7     -21.8406      2.00000
      8     -21.8354      2.00000
      9     -21.8031      2.00000
     10     -21.7903      2.00000
     11     -21.7737      2.00000
     12     -21.7668      2.00000
     13     -20.0537      2.00000
     14     -20.0518      2.00000
     15     -20.0508      2.00000
     16     -20.0503      2.00000
     17     -19.7792      2.00000
     18     -19.7514      2.00000
     19     -19.7010      2.00000
     20     -19.6848      2.00000
     21     -19.6027      2.00000
     22     -19.6013      2.00000
     23     -19.5516      2.00000
     24     -19.5496      2.00000
     25     -19.5060      2.00000
     26     -19.4979      2.00000
     27     -19.4673      2.00000
     28     -19.4641      2.00000
     29     -14.4563      2.00000
     30     -14.4556      2.00000
     31     -14.4544      2.00000
     32     -14.4537      2.00000
     33      -9.8499      2.00000
     34      -9.8216      2.00000
     35      -9.7756      2.00000
     36      -9.7364      2.00000
     37      -9.6533      2.00000
     38      -9.6336      2.00000
     39      -9.5946      2.00000
     40      -9.5745      2.00000
     41      -9.4059      2.00000
     42      -9.3207      2.00000
     43      -9.2857      2.00000
     44      -9.2409      2.00000
     45      -8.7393      2.00000
     46      -8.7295      2.00000
     47      -8.6104      2.00000
     48      -8.6024      2.00000
     49      -8.4192      2.00000
     50      -8.3705      2.00000
     51      -8.3185      2.00000
     52      -8.2965      2.00000
     53      -8.2288      2.00000
     54      -8.1437      2.00000
     55      -8.1270      2.00000
     56      -7.9919      2.00000
     57      -7.5435      2.00000
     58      -7.5241      2.00000
     59      -7.4971      2.00000
     60      -7.4753      2.00000
     61      -7.4113      2.00000
     62      -7.3867      2.00000
     63      -7.3774      2.00000
     64      -7.3587      2.00000
     65      -7.1036      2.00000
     66      -7.0969      2.00000
     67      -7.0822      2.00000
     68      -7.0530      2.00000
     69      -6.7674      2.00000
     70      -6.7025      2.00000
     71      -6.6922      2.00000
     72      -6.6574      2.00000
     73      -6.5875      2.00000
     74      -6.5664      2.00000
     75      -6.4910      2.00000
     76      -6.4430      2.00000
     77      -6.3384      2.00000
     78      -6.3234      2.00000
     79      -6.2598      2.00000
     80      -6.2175      2.00000
     81      -5.9970      2.00000
     82      -5.9359      2.00000
     83      -5.8213      2.00000
     84      -5.7914      2.00000
     85      -5.6515      2.00000
     86      -5.6191      2.00000
     87      -5.5826      2.00000
     88      -5.5482      2.00000
     89      -5.5104      2.00000
     90      -5.4923      2.00000
     91      -5.4279      2.00000
     92      -5.3784      2.00000
     93      -5.2485      2.00000
     94      -5.1908      2.00000
     95      -5.1433      2.00000
     96      -5.1287      2.00000
     97      -4.9319      2.00000
     98      -4.8743      2.00000
     99      -4.8222      2.00000
    100      -4.7879      2.00000
    101      -4.7465      2.00000
    102      -4.7196      2.00000
    103      -4.6757      2.00000
    104      -4.6644      2.00000
    105      -4.6340      2.00000
    106      -4.5654      2.00000
    107      -4.5157      2.00000
    108      -4.4803      2.00000
    109      -4.3240      2.00000
    110      -4.3074      2.00000
    111      -4.2974      2.00000
    112      -4.2730      2.00000
    113      -4.1727      2.00000
    114      -4.0990      2.00000
    115      -4.0698      2.00000
    116      -3.9450      2.00000
    117      -3.3683      2.00000
    118      -3.1641      2.00000
    119      -2.9734      2.00000
    120      -2.9154      2.00000
    121      -2.8314      2.00000
    122      -2.7899      2.00000
    123      -2.6517      2.00000
    124      -2.5650      2.00000
    125      -2.5113      2.00000
    126      -2.4557      2.00000
    127      -2.3994      2.00000
    128      -2.3660      2.00000
    129      -2.3299      2.00000
    130      -2.3056      2.00000
    131      -2.2776      2.00000
    132      -2.2440      2.00000
    133      -2.2092      2.00000
    134      -2.1462      2.00000
    135      -2.1111      2.00000
    136      -2.0886      2.00000
    137      -2.0468      2.00000
    138      -2.0235      2.00000
    139      -1.9979      2.00000
    140      -1.9666      2.00000
    141      -1.9027      2.00000
    142      -1.8402      2.00000
    143      -1.7984      2.00000
    144      -1.7809      2.00000
    145      -1.5302      2.00000
    146      -1.4946      2.00000
    147      -1.3952      2.00000
    148      -1.3307      2.00000
    149      -1.2800      2.00000
    150      -1.2165      2.00000
    151      -1.1747      2.00000
    152      -1.1467      2.00000
    153      -1.0002      2.00157
    154      -0.9388      2.01755
    155      -0.8764      2.06706
    156      -0.8236      1.98913
    157       3.5325      0.00000
    158       3.5777      0.00000
    159       3.6384      0.00000
    160       3.6987      0.00000
    161       3.7569      0.00000
    162       3.8088      0.00000
    163       3.8394      0.00000
    164       3.8834      0.00000
    165       4.0603      0.00000
    166       4.1443      0.00000
    167       4.1937      0.00000
    168       4.2617      0.00000
    169       4.9769      0.00000
    170       5.3527      0.00000
    171       5.4177      0.00000
    172       5.6306      0.00000
    173       5.7655      0.00000
    174       5.9051      0.00000
    175       5.9594      0.00000
    176       6.0873      0.00000
    177       6.2577      0.00000
    178       6.3128      0.00000
    179       6.3716      0.00000
    180       6.5246      0.00000
    181       6.9761      0.00000
    182       7.0231      0.00000
    183       7.1928      0.00000
    184       7.2547      0.00000
    185       7.5864      0.00000
    186       7.6873      0.00000
    187       7.7757      0.00000
    188       7.8710      0.00000
    189       7.9522      0.00000
    190       7.9897      0.00000
    191       8.0495      0.00000
    192       8.1336      0.00000
    193       8.2632      0.00000
    194       8.2942      0.00000
    195       8.3522      0.00000
    196       8.3905      0.00000
    197       8.5352      0.00000
    198       8.5850      0.00000
    199       8.7355      0.00000
    200       8.8531      0.00000
    201       8.9548      0.00000
    202       9.0185      0.00000
    203       9.0778      0.00000
    204       9.1926      0.00000
    205       9.2122      0.00000
    206       9.3185      0.00000
    207       9.4027      0.00000
    208       9.4879      0.00000
    209       9.5686      0.00000
    210       9.6457      0.00000
    211       9.7117      0.00000
    212       9.8046      0.00000
    213       9.8901      0.00000
    214       9.9245      0.00000
    215       9.9982      0.00000
    216      10.0447      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.970 -15.846   0.099   0.036   0.029  -0.125  -0.045  -0.037
-15.846  19.385  -0.126  -0.046  -0.037   0.160   0.058   0.047
  0.099  -0.126  -9.515  -0.016  -0.069  11.631   0.021   0.093
  0.036  -0.046  -0.016  -9.413  -0.029   0.021  11.495   0.039
  0.029  -0.037  -0.069  -0.029  -9.410   0.093   0.039  11.490
 -0.125   0.160  11.631   0.021   0.093 -14.106  -0.028  -0.125
 -0.045   0.058   0.021  11.495   0.039  -0.028 -13.925  -0.053
 -0.037   0.047   0.093   0.039  11.490  -0.125  -0.053 -13.917
 total augmentation occupancy for first ion, spin component:           1
  2.753   0.464  -0.412  -0.134  -0.155  -0.182  -0.060  -0.066
  0.464   0.153  -0.363  -0.125  -0.120  -0.094  -0.031  -0.034
 -0.412  -0.363   2.450   0.160   0.178   0.430   0.057   0.119
 -0.134  -0.125   0.160   2.018  -0.018   0.057   0.214   0.027
 -0.155  -0.120   0.178  -0.018   2.190   0.119   0.027   0.251
 -0.182  -0.094   0.430   0.057   0.119   0.093   0.017   0.033
 -0.060  -0.031   0.057   0.214   0.027   0.017   0.031   0.006
 -0.066  -0.034   0.119   0.027   0.251   0.033   0.006   0.043


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.571   3.553   0.000   5.124
  2        1.571   3.553   0.000   5.124
  3        1.571   3.552   0.000   5.123
  4        1.571   3.552   0.000   5.123
  5        1.570   3.552   0.000   5.122
  6        1.570   3.552   0.000   5.122
  7        1.570   3.551   0.000   5.122
  8        1.570   3.551   0.000   5.122
  9        1.572   3.558   0.000   5.130
 10        1.572   3.558   0.000   5.130
 11        1.572   3.559   0.000   5.130
 12        1.572   3.559   0.000   5.131
 13        1.570   3.551   0.000   5.121
 14        1.570   3.551   0.000   5.121
 15        1.570   3.552   0.000   5.122
 16        1.570   3.552   0.000   5.121
 17        1.570   3.557   0.000   5.127
 18        1.570   3.557   0.000   5.127
 19        1.570   3.557   0.000   5.127
 20        1.570   3.556   0.000   5.127
 21        1.571   3.559   0.000   5.130
 22        1.571   3.559   0.000   5.129
 23        1.571   3.558   0.000   5.129
 24        1.571   3.558   0.000   5.129
 25        0.872   1.696   0.000   2.568
 26        0.872   1.696   0.000   2.568
 27        0.872   1.696   0.000   2.568
 28        0.872   1.696   0.000   2.568
 29        0.872   1.699   0.000   2.571
 30        0.872   1.699   0.000   2.571
 31        0.872   1.699   0.000   2.571
 32        0.872   1.699   0.000   2.571
 33        0.872   1.695   0.000   2.567
 34        0.872   1.695   0.000   2.567
 35        0.872   1.695   0.000   2.567
 36        0.872   1.695   0.000   2.567
 37        0.626   0.043   0.000   0.669
 38        0.626   0.043   0.000   0.669
 39        0.626   0.043   0.000   0.669
 40        0.626   0.043   0.000   0.669
 41        0.627   0.044   0.000   0.671
 42        0.627   0.044   0.000   0.671
 43        0.627   0.044   0.000   0.671
 44        0.627   0.044   0.000   0.671
 45        0.622   0.042   0.000   0.664
 46        0.622   0.042   0.000   0.664
 47        0.622   0.042   0.000   0.664
 48        0.622   0.042   0.000   0.664
 49        0.567   0.079   0.000   0.646
 50        0.567   0.079   0.000   0.646
 51        0.567   0.079   0.000   0.646
 52        0.567   0.079   0.000   0.646
 53        0.579   0.081   0.000   0.660
 54        0.579   0.081   0.000   0.660
 55        0.579   0.081   0.000   0.660
 56        0.579   0.081   0.000   0.660
 57        0.584   0.080   0.000   0.663
 58        0.584   0.080   0.000   0.663
 59        0.584   0.080   0.000   0.663
 60        0.584   0.080   0.000   0.663
 61        0.615   0.079   0.000   0.694
 62        0.615   0.079   0.000   0.694
 63        0.615   0.079   0.000   0.694
 64        0.615   0.079   0.000   0.694
 65        0.613   0.082   0.000   0.694
 66        0.613   0.082   0.000   0.694
 67        0.613   0.082   0.000   0.694
 68        0.613   0.082   0.000   0.694
 69        1.216   2.750   0.000   3.966
 70        1.216   2.751   0.000   3.966
 71        1.216   2.750   0.000   3.966
 72        1.216   2.750   0.000   3.966
 73        1.231   2.641   0.000   3.873
 74        1.231   2.643   0.000   3.874
 75        1.231   2.641   0.000   3.872
 76        1.231   2.641   0.000   3.872
 77        0.376   0.387   9.913  10.676
 78        0.376   0.387   9.913  10.676
 79        0.376   0.387   9.912  10.675
 80        0.376   0.387   9.912  10.676
------------------------------------------------
tot       78.779 130.911  39.651 249.341

    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    1.19: real time    1.19
    STRESS:  cpu time    2.16: real time    2.16
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   640.39081   640.39081   640.39081
  Ewald   -3826.70638 -2961.21273 -3809.12833     0.00001    -0.00012    -0.00021
  Hartree  3197.64501  3661.55286  3283.18320    -0.00000    -0.00002    -0.00003
  E(xc)   -1436.22722 -1433.80644 -1435.72357    -0.00000     0.00000    -0.00000
  Local   -3200.04513 -4501.61873 -3324.76805    -0.00000     0.00008     0.00018
  n-local  -946.92328  -977.13431  -963.48461     0.00105     0.01094     0.00960
  augment   313.60431   318.97831   317.76157    -0.00000     0.00000    -0.00000
  Kinetic  5256.56535  5243.03151  5289.55763     0.04094    -0.04113    -0.03441
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.69652    -9.81872    -2.21135     0.00000     0.00000     0.00000
  in kB      -3.53059   -20.43355    -4.60200     0.00000     0.00000     0.00000
  external pressure =       -9.52 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      769.88
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.707902845  0.000000000     0.000000000  0.129736975  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.707902845 11.450796950     0.114643746  0.129736975  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.102E+03 -.896E+02 -.113E+03   -.903E+02 0.129E+03 0.127E+03   -.115E+02 -.395E+02 -.144E+02   -.774E-03 0.204E-03 -.287E-03
   -.102E+03 0.896E+02 -.113E+03   0.903E+02 -.129E+03 0.127E+03   0.115E+02 0.395E+02 -.144E+02   0.774E-03 -.204E-03 -.287E-03
   0.102E+03 0.896E+02 -.113E+03   -.903E+02 -.129E+03 0.127E+03   -.115E+02 0.395E+02 -.144E+02   -.774E-03 -.204E-03 -.287E-03
   -.102E+03 -.896E+02 -.113E+03   0.903E+02 0.129E+03 0.127E+03   0.115E+02 -.395E+02 -.144E+02   0.774E-03 0.204E-03 -.287E-03
   0.840E+02 -.968E+02 -.104E+03   -.123E+03 0.891E+02 0.116E+03   0.393E+02 0.768E+01 -.116E+02   0.889E-04 0.582E-03 -.383E-03
   -.840E+02 0.968E+02 -.104E+03   0.123E+03 -.891E+02 0.116E+03   -.393E+02 -.768E+01 -.116E+02   -.889E-04 -.582E-03 -.383E-03
   0.840E+02 0.968E+02 -.104E+03   -.123E+03 -.891E+02 0.116E+03   0.393E+02 -.768E+01 -.116E+02   0.889E-04 -.582E-03 -.383E-03
   -.840E+02 -.968E+02 -.104E+03   0.123E+03 0.891E+02 0.116E+03   -.393E+02 0.768E+01 -.116E+02   -.889E-04 0.582E-03 -.383E-03
   -.762E+02 -.870E+02 0.125E+03   0.112E+03 0.747E+02 -.144E+03   -.364E+02 0.123E+02 0.193E+02   -.865E-04 0.103E-02 0.271E-03
   0.762E+02 0.870E+02 0.125E+03   -.112E+03 -.747E+02 -.144E+03   0.364E+02 -.123E+02 0.193E+02   0.865E-04 -.103E-02 0.271E-03
   -.762E+02 0.870E+02 0.125E+03   0.112E+03 -.747E+02 -.144E+03   -.364E+02 -.123E+02 0.193E+02   -.865E-04 -.103E-02 0.271E-03
   0.762E+02 -.870E+02 0.125E+03   -.112E+03 0.747E+02 -.144E+03   0.364E+02 0.123E+02 0.193E+02   0.865E-04 0.103E-02 0.271E-03
   -.657E+02 -.745E+02 0.126E+03   0.492E+02 0.107E+03 -.145E+03   0.167E+02 -.325E+02 0.192E+02   0.566E-03 0.925E-04 0.205E-03
   0.657E+02 0.745E+02 0.126E+03   -.492E+02 -.107E+03 -.145E+03   -.167E+02 0.325E+02 0.192E+02   -.566E-03 -.925E-04 0.205E-03
   -.657E+02 0.745E+02 0.126E+03   0.492E+02 -.107E+03 -.145E+03   0.167E+02 0.325E+02 0.192E+02   0.566E-03 -.925E-04 0.205E-03
   0.657E+02 -.745E+02 0.126E+03   -.492E+02 0.107E+03 -.145E+03   -.167E+02 -.325E+02 0.192E+02   -.566E-03 0.925E-04 0.205E-03
   -.816E+02 -.161E+03 -.460E+01   0.909E+02 0.184E+03 -.287E+02   -.927E+01 -.230E+02 0.333E+02   0.747E-03 0.167E-02 0.691E-03
   0.816E+02 0.161E+03 -.460E+01   -.909E+02 -.184E+03 -.287E+02   0.927E+01 0.230E+02 0.333E+02   -.747E-03 -.167E-02 0.691E-03
   -.816E+02 0.161E+03 -.460E+01   0.909E+02 -.184E+03 -.287E+02   -.927E+01 0.230E+02 0.333E+02   0.747E-03 -.167E-02 0.691E-03
   0.816E+02 -.161E+03 -.460E+01   -.909E+02 0.184E+03 -.287E+02   0.927E+01 -.230E+02 0.333E+02   -.747E-03 0.167E-02 0.691E-03
   0.100E+02 -.162E+03 0.370E+01   -.198E+02 0.186E+03 0.299E+02   0.978E+01 -.247E+02 -.337E+02   -.160E-03 0.188E-02 -.582E-03
   -.100E+02 0.162E+03 0.370E+01   0.198E+02 -.186E+03 0.299E+02   -.978E+01 0.247E+02 -.337E+02   0.160E-03 -.188E-02 -.582E-03
   0.100E+02 0.162E+03 0.370E+01   -.198E+02 -.186E+03 0.299E+02   0.978E+01 0.247E+02 -.337E+02   -.160E-03 -.188E-02 -.582E-03
   -.100E+02 -.162E+03 0.370E+01   0.198E+02 0.186E+03 0.299E+02   -.978E+01 -.247E+02 -.337E+02   0.160E-03 0.188E-02 -.582E-03
   -.598E+02 0.797E+02 0.407E+02   0.644E+02 -.844E+02 -.446E+02   -.443E+01 0.490E+01 0.394E+01   0.122E-03 -.449E-03 -.193E-03
   0.598E+02 -.797E+02 0.407E+02   -.644E+02 0.844E+02 -.446E+02   0.443E+01 -.490E+01 0.394E+01   -.122E-03 0.449E-03 -.193E-03
   -.598E+02 -.797E+02 0.407E+02   0.644E+02 0.844E+02 -.446E+02   -.443E+01 -.490E+01 0.394E+01   0.122E-03 0.449E-03 -.193E-03
   0.598E+02 0.797E+02 0.407E+02   -.644E+02 -.844E+02 -.446E+02   0.443E+01 0.490E+01 0.394E+01   -.122E-03 -.449E-03 -.193E-03
   0.430E+02 0.380E+02 -.912E+02   -.461E+02 -.413E+02 0.975E+02   0.304E+01 0.342E+01 -.635E+01   -.281E-03 0.124E-03 0.371E-04
   -.430E+02 -.380E+02 -.912E+02   0.461E+02 0.413E+02 0.975E+02   -.304E+01 -.342E+01 -.635E+01   0.281E-03 -.124E-03 0.370E-04
   0.430E+02 -.380E+02 -.912E+02   -.461E+02 0.413E+02 0.975E+02   0.304E+01 -.342E+01 -.635E+01   -.281E-03 -.124E-03 0.371E-04
   -.430E+02 0.380E+02 -.912E+02   0.461E+02 -.413E+02 0.975E+02   -.304E+01 0.342E+01 -.635E+01   0.281E-03 0.124E-03 0.370E-04
   -.272E+02 0.111E+03 -.457E+01   0.275E+02 -.119E+03 0.440E+01   -.288E+00 0.775E+01 0.157E+00   0.332E-03 0.796E-03 0.147E-03
   0.272E+02 -.111E+03 -.456E+01   -.275E+02 0.119E+03 0.440E+01   0.288E+00 -.775E+01 0.157E+00   -.332E-03 -.796E-03 0.147E-03
   -.272E+02 -.111E+03 -.456E+01   0.275E+02 0.119E+03 0.440E+01   -.288E+00 -.775E+01 0.157E+00   0.332E-03 -.796E-03 0.147E-03
   0.272E+02 0.111E+03 -.457E+01   -.275E+02 -.119E+03 0.440E+01   0.288E+00 0.775E+01 0.157E+00   -.332E-03 0.796E-03 0.147E-03
   -.325E+02 0.360E+02 0.223E+02   0.356E+02 -.396E+02 -.251E+02   -.311E+01 0.371E+01 0.289E+01   0.891E-04 -.143E-03 -.711E-04
   0.325E+02 -.360E+02 0.223E+02   -.356E+02 0.396E+02 -.251E+02   0.311E+01 -.371E+01 0.289E+01   -.891E-04 0.143E-03 -.712E-04
   -.325E+02 -.360E+02 0.223E+02   0.356E+02 0.396E+02 -.251E+02   -.311E+01 -.371E+01 0.289E+01   0.891E-04 0.143E-03 -.711E-04
   0.325E+02 0.360E+02 0.223E+02   -.356E+02 -.396E+02 -.251E+02   0.311E+01 0.371E+01 0.289E+01   -.891E-04 -.143E-03 -.712E-04
   0.201E+02 0.210E+02 -.456E+02   -.223E+02 -.234E+02 0.502E+02   0.220E+01 0.248E+01 -.464E+01   -.815E-04 -.212E-04 0.135E-03
   -.201E+02 -.210E+02 -.456E+02   0.223E+02 0.234E+02 0.502E+02   -.220E+01 -.248E+01 -.464E+01   0.815E-04 0.212E-04 0.135E-03
   0.201E+02 -.210E+02 -.456E+02   -.223E+02 0.234E+02 0.502E+02   0.220E+01 -.248E+01 -.464E+01   -.815E-04 0.212E-04 0.135E-03
   -.201E+02 0.210E+02 -.456E+02   0.223E+02 -.234E+02 0.502E+02   -.220E+01 0.248E+01 -.464E+01   0.815E-04 -.212E-04 0.135E-03
   -.710E+01 0.543E+02 -.784E+00   0.739E+01 -.596E+02 0.692E+00   -.303E+00 0.557E+01 0.915E-01   0.877E-04 0.338E-04 0.289E-04
   0.710E+01 -.543E+02 -.784E+00   -.739E+01 0.596E+02 0.692E+00   0.303E+00 -.557E+01 0.915E-01   -.877E-04 -.338E-04 0.289E-04
   -.710E+01 -.543E+02 -.784E+00   0.739E+01 0.596E+02 0.692E+00   -.303E+00 -.557E+01 0.915E-01   0.877E-04 -.338E-04 0.289E-04
   0.710E+01 0.543E+02 -.784E+00   -.739E+01 -.596E+02 0.692E+00   0.303E+00 0.557E+01 0.915E-01   -.877E-04 0.338E-04 0.289E-04
   -.115E+02 -.279E+02 0.232E+02   0.120E+02 0.335E+02 -.256E+02   -.494E+00 -.582E+01 0.250E+01   -.709E-04 -.133E-03 0.145E-03
   0.115E+02 0.279E+02 0.232E+02   -.120E+02 -.335E+02 -.256E+02   0.494E+00 0.582E+01 0.250E+01   0.709E-04 0.133E-03 0.145E-03
   -.115E+02 0.279E+02 0.232E+02   0.120E+02 -.335E+02 -.256E+02   -.494E+00 0.582E+01 0.250E+01   -.709E-04 0.133E-03 0.145E-03
   0.115E+02 -.279E+02 0.232E+02   -.120E+02 0.335E+02 -.256E+02   0.494E+00 -.582E+01 0.250E+01   0.709E-04 -.133E-03 0.145E-03
   0.369E+01 0.244E+02 0.304E+02   -.298E+01 -.289E+02 -.350E+02   -.716E+00 0.461E+01 0.472E+01   -.184E-03 0.280E-03 0.167E-03
   -.369E+01 -.244E+02 0.304E+02   0.298E+01 0.289E+02 -.350E+02   0.716E+00 -.461E+01 0.472E+01   0.184E-03 -.280E-03 0.167E-03
   0.369E+01 -.244E+02 0.304E+02   -.298E+01 0.289E+02 -.350E+02   -.716E+00 -.461E+01 0.472E+01   -.184E-03 -.280E-03 0.167E-03
   -.369E+01 0.244E+02 0.304E+02   0.298E+01 -.289E+02 -.350E+02   0.716E+00 0.461E+01 0.472E+01   0.184E-03 0.280E-03 0.167E-03
   -.387E+02 0.767E+00 -.191E+02   0.434E+02 -.176E+01 0.237E+02   -.472E+01 0.100E+01 -.457E+01   -.219E-03 0.184E-03 -.121E-03
   0.387E+02 -.767E+00 -.191E+02   -.434E+02 0.176E+01 0.237E+02   0.472E+01 -.100E+01 -.457E+01   0.219E-03 -.184E-03 -.121E-03
   -.387E+02 -.767E+00 -.191E+02   0.434E+02 0.176E+01 0.237E+02   -.472E+01 -.100E+01 -.457E+01   -.219E-03 -.184E-03 -.121E-03
   0.387E+02 0.767E+00 -.191E+02   -.434E+02 -.176E+01 0.237E+02   0.472E+01 0.100E+01 -.457E+01   0.219E-03 0.184E-03 -.121E-03
   0.216E+02 -.366E+02 -.284E+02   -.224E+02 0.424E+02 0.317E+02   0.815E+00 -.605E+01 -.337E+01   -.175E-04 -.833E-04 -.152E-03
   -.216E+02 0.366E+02 -.284E+02   0.224E+02 -.424E+02 0.317E+02   -.815E+00 0.605E+01 -.337E+01   0.175E-04 0.833E-04 -.152E-03
   0.216E+02 0.366E+02 -.284E+02   -.224E+02 -.424E+02 0.317E+02   0.815E+00 0.605E+01 -.337E+01   -.175E-04 0.833E-04 -.152E-03
   -.216E+02 -.366E+02 -.284E+02   0.224E+02 0.424E+02 0.317E+02   -.815E+00 -.605E+01 -.337E+01   0.175E-04 -.833E-04 -.152E-03
   0.156E+02 0.323E+02 -.303E+02   -.152E+02 -.374E+02 0.348E+02   -.424E+00 0.523E+01 -.458E+01   -.892E-04 0.202E-03 -.101E-03
   -.156E+02 -.323E+02 -.303E+02   0.152E+02 0.374E+02 0.348E+02   0.424E+00 -.523E+01 -.458E+01   0.892E-04 -.202E-03 -.101E-03
   0.156E+02 -.323E+02 -.303E+02   -.152E+02 0.374E+02 0.348E+02   -.424E+00 -.523E+01 -.458E+01   -.892E-04 -.202E-03 -.101E-03
   -.156E+02 0.323E+02 -.303E+02   0.152E+02 -.374E+02 0.348E+02   0.424E+00 0.523E+01 -.458E+01   0.892E-04 0.202E-03 -.101E-03
   -.509E+02 -.977E+00 0.474E+02   0.559E+02 0.155E+01 -.505E+02   -.495E+01 -.481E+00 0.298E+01   -.928E-03 0.808E-03 0.301E-03
   0.509E+02 0.977E+00 0.474E+02   -.559E+02 -.155E+01 -.505E+02   0.495E+01 0.481E+00 0.298E+01   0.928E-03 -.808E-03 0.301E-03
   -.509E+02 0.977E+00 0.474E+02   0.559E+02 -.155E+01 -.505E+02   -.495E+01 0.481E+00 0.298E+01   -.928E-03 -.808E-03 0.301E-03
   0.509E+02 -.977E+00 0.474E+02   -.559E+02 0.155E+01 -.505E+02   0.495E+01 -.481E+00 0.298E+01   0.928E-03 0.808E-03 0.301E-03
   0.140E+03 0.196E+02 0.282E+01   -.167E+03 -.245E+02 -.182E+02   0.276E+02 0.497E+01 0.155E+02   -.192E-03 0.493E-03 -.544E-03
   -.140E+03 -.196E+02 0.282E+01   0.167E+03 0.245E+02 -.182E+02   -.276E+02 -.497E+01 0.155E+02   0.192E-03 -.493E-03 -.544E-03
   0.140E+03 -.196E+02 0.282E+01   -.167E+03 0.245E+02 -.182E+02   0.276E+02 -.497E+01 0.155E+02   -.192E-03 -.493E-03 -.544E-03
   -.140E+03 0.196E+02 0.282E+01   0.167E+03 -.245E+02 -.182E+02   -.276E+02 0.497E+01 0.155E+02   0.192E-03 0.493E-03 -.544E-03
   -.309E+02 0.554E+01 -.122E+01   0.302E+02 -.569E+01 0.110E+01   0.670E+00 0.161E+00 0.114E+00   0.554E-03 0.261E-03 -.106E-03
   0.309E+02 -.554E+01 -.122E+01   -.302E+02 0.569E+01 0.110E+01   -.670E+00 -.161E+00 0.114E+00   -.554E-03 -.261E-03 -.106E-03
   -.309E+02 -.554E+01 -.122E+01   0.302E+02 0.569E+01 0.110E+01   0.670E+00 -.161E+00 0.114E+00   0.554E-03 -.261E-03 -.106E-03
   0.309E+02 0.554E+01 -.122E+01   -.302E+02 -.569E+01 0.110E+01   -.670E+00 0.161E+00 0.114E+00   -.554E-03 0.261E-03 -.106E-03
 -----------------------------------------------------------------------------------------------
   0.101E-03 0.314E-02 -.865E+02   0.128E-12 0.214E-12 0.167E-12   0.355E-14 -.622E-14 0.864E+02   -.253E-08 0.307E-08 -.166E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.26474      2.05292        -0.149811     -0.371741     -0.118297
      5.85174      4.44316      7.77832         0.149811      0.371741     -0.118297
      7.23227      0.58921      2.05292        -0.149811      0.371741     -0.118297
      1.49040      7.11870      7.77832         0.149811     -0.371741     -0.118297
      1.17849      1.80249      2.03720         0.086105      0.039329     -0.001359
      7.54419      5.90542      7.76259        -0.086105     -0.039329     -0.001359
      5.53982      2.05147      2.03720         0.086105     -0.039329     -0.001359
      3.18285      5.65644      7.76259        -0.086105      0.039329     -0.001359
      3.88750      5.62220      0.47905        -0.103229      0.047013      0.017943
      4.83517      2.08570      6.20445         0.103229     -0.047013      0.017943
      8.24884      5.93965      0.47905        -0.103229     -0.047013      0.017943
      0.47384      1.76825      6.20445         0.103229      0.047013      0.017943
      2.19921      7.09464      0.44383         0.151195     -0.234780      0.133771
      6.52346      0.61326      6.16923        -0.151195      0.234780      0.133771
      6.56055      4.46721      0.44383         0.151195      0.234780      0.133771
      2.16213      3.24069      6.16923        -0.151195     -0.234780      0.133771
      4.95944      4.97187      3.06032        -0.023713     -0.114332      0.073188
      3.76324      2.73604      8.78572         0.023713      0.114332      0.073188
      0.59810      6.58999      3.06032        -0.023713      0.114332      0.073188
      8.12457      1.11791      8.78572         0.023713     -0.114332      0.073188
      4.40000      4.91396      5.22096         0.015217     -0.128562     -0.061776
      4.32268      2.79394     10.94636        -0.015217      0.128562     -0.061776
      0.03866      6.64789      5.22096         0.015217      0.128562     -0.061776
      8.68401      1.06001     10.94636        -0.015217     -0.128562     -0.061776
      2.37244      2.13999      1.73943         0.107789      0.202695      0.042750
      6.35023      5.56791      7.46483        -0.107789     -0.202695      0.042750
      6.73378      1.71396      1.73943         0.107789     -0.202695      0.042750
      1.98889      5.99395      7.46483        -0.107789      0.202695      0.042750
      2.81168      6.09367      0.95156        -0.047559      0.121891     -0.092085
      5.91099      1.61423      6.67695         0.047559     -0.121891     -0.092085
      7.17302      5.46819      0.95156        -0.047559     -0.121891     -0.092085
      1.54966      2.23972      6.67695         0.047559      0.121891     -0.092085
      4.70718      4.33525      4.13649         0.003329     -0.005471     -0.004114
      4.01549      3.37265      9.86189        -0.003329      0.005471     -0.004114
      0.34584      7.22660      4.13649         0.003329      0.005471     -0.004114
      8.37683      0.48130      9.86189        -0.003329     -0.005471     -0.004114
      2.98832      1.40783      1.17067        -0.025943      0.106065      0.058883
      5.73435      6.30007      6.89606         0.025943     -0.106065      0.058883
      7.34966      2.44612      1.17067        -0.025943     -0.106065      0.058883
      1.37301      5.26178      6.89606         0.025943      0.106065      0.058883
      2.37727      5.61384      1.85315        -0.006765      0.043990     -0.043717
      6.34540      2.09406      7.57855         0.006765     -0.043990     -0.043717
      6.73861      5.94801      1.85315        -0.006765     -0.043990     -0.043717
      1.98406      1.75989      7.57855         0.006765      0.043990     -0.043717
      4.76269      3.21986      4.11436        -0.011340      0.253783      0.001278
      3.95998      4.48805      9.83976         0.011340     -0.253783      0.001278
      0.40136      0.63409      4.11436        -0.011340     -0.253783      0.001278
      8.32132      7.07381      9.83976         0.011340      0.253783      0.001278
      0.71609      4.88798      3.46300        -0.011588     -0.197956      0.067332
      8.00658      2.81993      9.18840         0.011588      0.197956      0.067332
      5.07743      6.67388      3.46300        -0.011588      0.197956      0.067332
      3.64524      1.03403      9.18840         0.011588     -0.197956      0.067332
      0.74117      3.17612      3.13074        -0.006424      0.121924      0.074320
      7.98150      4.53179      8.85614         0.006424     -0.121924      0.074320
      5.10251      0.67784      3.13074        -0.006424     -0.121924      0.074320
      3.62016      7.03007      8.85614         0.006424      0.121924      0.074320
      1.38574      3.75498      4.60455        -0.002019      0.010341     -0.006388
      7.33694      3.95292     10.32994         0.002019     -0.010341     -0.006388
      5.74708      0.09897      4.60455        -0.002019     -0.010341     -0.006388
      2.97560      7.60893     10.32994         0.002019      0.010341     -0.006388
      7.95018      4.71552      4.99747         0.015557     -0.213395     -0.075939
      0.77249      2.99238     10.72287        -0.015557      0.213395     -0.075939
      3.58884      6.84633      4.99747         0.015557      0.213395     -0.075939
      5.13383      0.86157     10.72287        -0.015557     -0.213395     -0.075939
      8.13240      3.05423      5.17369        -0.012462      0.145389     -0.080267
      0.59027      4.65368     10.89909         0.012462     -0.145389     -0.080267
      3.77106      0.79972      5.17369        -0.012462     -0.145389     -0.080267
      4.95161      6.90818     10.89909         0.012462      0.145389     -0.080267
      0.63090      3.91085      3.88237         0.044552      0.096538     -0.164356
      8.09177      3.79705      9.60776        -0.044552     -0.096538     -0.164356
      4.99224      7.65100      3.88237         0.044552     -0.096538     -0.164356
      3.73043      0.05690      9.60776        -0.044552      0.096538     -0.164356
      8.04581      3.82100      4.47702        -0.017657      0.081424      0.181822
      0.67686      3.88691     10.20242         0.017657     -0.081424      0.181822
      3.68447      0.03296      4.47702        -0.017657     -0.081424      0.181822
      5.03820      7.67495     10.20242         0.017657      0.081424      0.181822
      4.72373      3.84898      1.26521        -0.008049      0.005720     -0.002988
      3.99894      3.85892      6.99060         0.008049     -0.005720     -0.002988
      0.36239      0.00497      1.26521        -0.008049     -0.005720     -0.002988
      8.36028      7.70293      6.99060         0.008049      0.005720     -0.002988
 -----------------------------------------------------------------------------------
    total drift:                                0.000101      0.003137     -0.172752


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.58602821 eV

  energy  without entropy=     -482.60444049  energy(sigma->0) =     -482.59216564

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.2128937E-02-0.213E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.5096930E+02 0.510E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.68


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   2/ 66
  Displacement:        1/  2
  Total:               3/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.5931449862
 B/A-ratio  =     1.1487563845
 C/A-ratio  =     1.5080440280
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.5931449862,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2v.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2v.

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000    -0.500000
    3    -1.000000   180.000000     1.000000     0.000000     0.000000    -0.500000    -0.500000    -0.500000
    4    -1.000000   180.000000     0.000000     1.000000     0.000000    -0.500000    -0.500000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      4.000000
  0.000000  0.333333  0.250000      4.000000
  0.333333  0.333333  0.250000      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      4.000000
  0.000000  0.043899  0.021833      4.000000
  0.038215  0.043899  0.021833      8.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.34: real time    0.34
     LOOP+:  cpu time   23.17: real time   28.46


----------------------------------------- Iteration    5(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    1.92: real time    1.92
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.00: real time    2.01

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) :-0.5428596E+00  (-0.2018610E+01)
 number of electron     312.0019662 magnetization 
 augmentation part       51.2202851 magnetization 

 Broyden mixing:
  rms(total) = 0.53184E+00    rms(broyden)= 0.53145E+00
  rms(prec ) = 0.61194E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10641.44510821
  -Hartree energ DENC   =    -10197.12054981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1351.79584305
  PAW double counting   =     27984.90217343   -28745.62673316
  entropy T*S    EENTRO =         0.01046292
  eigenvalues    EBANDS =     -2468.90969352
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -483.12888736 eV

  energy without entropy =     -483.13935028  energy(sigma->0) =     -483.13237500


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    2.10: real time    2.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.16: real time    2.18

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.4608577E+00  (-0.1607056E+00)
 number of electron     312.0019746 magnetization 
 augmentation part       51.5838428 magnetization 

 Broyden mixing:
  rms(total) = 0.22416E+00    rms(broyden)= 0.22411E+00
  rms(prec ) = 0.25031E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3384
  1.3384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10641.44510821
  -Hartree energ DENC   =    -10139.87118528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1348.45727025
  PAW double counting   =     28104.33817445   -28860.89103792
  entropy T*S    EENTRO =         0.01440330
  eigenvalues    EBANDS =     -2526.53526423
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.66802969 eV

  energy without entropy =     -482.68243298  energy(sigma->0) =     -482.67283079


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    1.91: real time    1.91
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.97: real time    1.98

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) : 0.7047502E-01  (-0.2232024E-01)
 number of electron     312.0019751 magnetization 
 augmentation part       51.6579289 magnetization 

 Broyden mixing:
  rms(total) = 0.91444E-01    rms(broyden)= 0.91408E-01
  rms(prec ) = 0.10237E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4699
  1.1893  1.7505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10641.44510821
  -Hartree energ DENC   =    -10123.98335369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1347.54268191
  PAW double counting   =     28225.11152417   -28984.05727732
  entropy T*S    EENTRO =         0.01435237
  eigenvalues    EBANDS =     -2539.04509184
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.59755467 eV

  energy without entropy =     -482.61190704  energy(sigma->0) =     -482.60233879


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    2.28: real time    2.28
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.34: real time    2.35

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.1413724E-01  (-0.3006742E-02)
 number of electron     312.0019753 magnetization 
 augmentation part       51.6255086 magnetization 

 Broyden mixing:
  rms(total) = 0.34653E-01    rms(broyden)= 0.34639E-01
  rms(prec ) = 0.39006E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4057
  2.2409  0.9880  0.9880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10641.44510821
  -Hartree energ DENC   =    -10125.54126116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1347.68951670
  PAW double counting   =     28288.23386921   -29048.85120150
  entropy T*S    EENTRO =         0.01477985
  eigenvalues    EBANDS =     -2535.94873027
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58341743 eV

  energy without entropy =     -482.59819728  energy(sigma->0) =     -482.58834404


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    1.85: real time    1.85
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.91: real time    1.92

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) : 0.1533070E-02  (-0.7165758E-03)
 number of electron     312.0019752 magnetization 
 augmentation part       51.6320931 magnetization 

 Broyden mixing:
  rms(total) = 0.10727E-01    rms(broyden)= 0.10721E-01
  rms(prec ) = 0.12142E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3975
  2.3247  1.1635  1.1635  0.9385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10641.44510821
  -Hartree energ DENC   =    -10123.39286195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1347.56645091
  PAW double counting   =     28306.86365288   -29068.23662460
  entropy T*S    EENTRO =         0.01502628
  eigenvalues    EBANDS =     -2537.21713760
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58188436 eV

  energy without entropy =     -482.59691064  energy(sigma->0) =     -482.58689312


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    1.88: real time    1.88
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.94: real time    1.95

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.2238245E-04  (-0.1460645E-03)
 number of electron     312.0019751 magnetization 
 augmentation part       51.6370226 magnetization 

 Broyden mixing:
  rms(total) = 0.59869E-02    rms(broyden)= 0.59817E-02
  rms(prec ) = 0.68646E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4009
  2.3405  1.6736  1.0338  0.9782  0.9782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10641.44510821
  -Hartree energ DENC   =    -10122.68691004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1347.52883921
  PAW double counting   =     28306.29898963   -29067.83229554
  entropy T*S    EENTRO =         0.01512339
  eigenvalues    EBANDS =     -2537.72526313
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58190674 eV

  energy without entropy =     -482.59703014  energy(sigma->0) =     -482.58694787


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   7)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    2.13: real time    2.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.20: real time    2.21

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.9653612E-05  (-0.2704271E-04)
 number of electron     312.0019751 magnetization 
 augmentation part       51.6329121 magnetization 

 Broyden mixing:
  rms(total) = 0.22264E-02    rms(broyden)= 0.22241E-02
  rms(prec ) = 0.25128E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4380
  2.4072  2.0500  1.3038  0.9333  0.9668  0.9668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10641.44510821
  -Hartree energ DENC   =    -10122.95553731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1347.55040638
  PAW double counting   =     28304.58359454   -29066.14686079
  entropy T*S    EENTRO =         0.01513594
  eigenvalues    EBANDS =     -2537.44824558
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58189709 eV

  energy without entropy =     -482.59703303  energy(sigma->0) =     -482.58694240


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   8)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    2.03: real time    2.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.09: real time    2.10

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.1046037E-04  (-0.4749241E-05)
 number of electron     312.0019751 magnetization 
 augmentation part       51.6333589 magnetization 

 Broyden mixing:
  rms(total) = 0.72860E-03    rms(broyden)= 0.72840E-03
  rms(prec ) = 0.86829E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4370
  2.5667  2.2985  1.1412  1.1412  0.9637  0.9737  0.9737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10641.44510821
  -Hartree energ DENC   =    -10122.73743807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1347.54010996
  PAW double counting   =     28303.29671218   -29064.86405300
  entropy T*S    EENTRO =         0.01516083
  eigenvalues    EBANDS =     -2537.65200918
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58190755 eV

  energy without entropy =     -482.59706838  energy(sigma->0) =     -482.58696116


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   9)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    1.99: real time    1.99
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.05: real time    2.06

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) :-0.2602537E-05  (-0.8356904E-06)
 number of electron     312.0019751 magnetization 
 augmentation part       51.6334321 magnetization 

 Broyden mixing:
  rms(total) = 0.29464E-03    rms(broyden)= 0.29449E-03
  rms(prec ) = 0.36375E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4140
  2.5545  2.2902  1.3780  1.1480  1.1480  0.9058  0.9438  0.9438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10641.44510821
  -Hartree energ DENC   =    -10122.68838888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1347.53817125
  PAW double counting   =     28302.71590887   -29064.28726615
  entropy T*S    EENTRO =         0.01518214
  eigenvalues    EBANDS =     -2537.69512711
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58191015 eV

  energy without entropy =     -482.59709229  energy(sigma->0) =     -482.58697086


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(  10)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    1.98: real time    1.98
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.02: real time    2.03

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) :-0.4492776E-06  (-0.1246928E-06)
 number of electron     312.0019751 magnetization 
 augmentation part       51.6334321 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10641.44510821
  -Hartree energ DENC   =    -10122.67023723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1347.53740827
  PAW double counting   =     28302.60235566   -29064.17116131
  entropy T*S    EENTRO =         0.01519645
  eigenvalues    EBANDS =     -2537.71508217
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58191060 eV

  energy without entropy =     -482.59710705  energy(sigma->0) =     -482.58697608


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8205
   2-  1s   -505.8205
   3-  1s   -505.8205
   4-  1s   -505.8205
   5-  1s   -505.9697
   6-  1s   -505.9697
   7-  1s   -505.9697
   8-  1s   -505.9696
   9-  1s   -505.9763
  10-  1s   -505.9763
  11-  1s   -505.9763
  12-  1s   -505.9763
  13-  1s   -506.0952
  14-  1s   -506.0953
  15-  1s   -506.0953
  16-  1s   -506.0952
  17-  1s   -505.9243
  18-  1s   -505.9243
  19-  1s   -505.9243
  20-  1s   -505.9243
  21-  1s   -505.8658
  22-  1s   -505.8658
  23-  1s   -505.8658
  24-  1s   -505.8658
  25-  1s   -267.1822
  26-  1s   -267.1822
  27-  1s   -267.1822
  28-  1s   -267.1822
  29-  1s   -267.3049
  30-  1s   -267.3050
  31-  1s   -267.3049
  32-  1s   -267.3049
  33-  1s   -267.2030
  34-  1s   -267.2030
  35-  1s   -267.2030
  36-  1s   -267.2030
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.2410
  70-  1s   -378.2410
  71-  1s   -378.2410
  72-  1s   -378.2410
  73-  1s   -376.5467
  74-  1s   -376.5467
  75-  1s   -376.5467
  76-  1s   -376.5467
  77-  1s  -9518.4688  2s  -1151.9168  2p   -997.5665  3s   -123.5069  3p    -77.7046
     
  78-  1s  -9518.4688  2s  -1151.9168  2p   -997.5665  3s   -123.5069  3p    -77.7046
     
  79-  1s  -9518.4688  2s  -1151.9168  2p   -997.5665  3s   -123.5069  3p    -77.7046
     
  80-  1s  -9518.4688  2s  -1151.9168  2p   -997.5665  3s   -123.5069  3p    -77.7046
     

 E-fermi :  -0.6191     XC(G=0):  -8.6978     alpha+bet : -6.6341


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0866      2.00000
      2     -22.0451      2.00000
      3     -21.9610      2.00000
      4     -21.9581      2.00000
      5     -21.8870      2.00000
      6     -21.8856      2.00000
      7     -21.8284      2.00000
      8     -21.8148      2.00000
      9     -21.8134      2.00000
     10     -21.8079      2.00000
     11     -21.8042      2.00000
     12     -21.7670      2.00000
     13     -20.0240      2.00000
     14     -20.0157      2.00000
     15     -20.0130      2.00000
     16     -20.0122      2.00000
     17     -19.8451      2.00000
     18     -19.7942      2.00000
     19     -19.6565      2.00000
     20     -19.6513      2.00000
     21     -19.5967      2.00000
     22     -19.5803      2.00000
     23     -19.5487      2.00000
     24     -19.5364      2.00000
     25     -19.5142      2.00000
     26     -19.4702      2.00000
     27     -19.4687      2.00000
     28     -19.4653      2.00000
     29     -14.4796      2.00000
     30     -14.4786      2.00000
     31     -14.4716      2.00000
     32     -14.4709      2.00000
     33      -9.9298      2.00000
     34      -9.8688      2.00000
     35      -9.8503      2.00000
     36      -9.7992      2.00000
     37      -9.7308      2.00000
     38      -9.6632      2.00000
     39      -9.5818      2.00000
     40      -9.5761      2.00000
     41      -9.2415      2.00000
     42      -9.1247      2.00000
     43      -9.1086      2.00000
     44      -9.0118      2.00000
     45      -8.5779      2.00000
     46      -8.5688      2.00000
     47      -8.5632      2.00000
     48      -8.5388      2.00000
     49      -8.5202      2.00000
     50      -8.5138      2.00000
     51      -8.2388      2.00000
     52      -8.2259      2.00000
     53      -8.2083      2.00000
     54      -8.2006      2.00000
     55      -7.8010      2.00000
     56      -7.6390      2.00000
     57      -7.6248      2.00000
     58      -7.6049      2.00000
     59      -7.5263      2.00000
     60      -7.4352      2.00000
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     62      -7.4101      2.00000
     63      -7.3398      2.00000
     64      -7.3234      2.00000
     65      -7.1463      2.00000
     66      -7.1317      2.00000
     67      -7.1230      2.00000
     68      -7.0407      2.00000
     69      -6.7961      2.00000
     70      -6.7558      2.00000
     71      -6.7250      2.00000
     72      -6.7194      2.00000
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     74      -6.5362      2.00000
     75      -6.4741      2.00000
     76      -6.3847      2.00000
     77      -6.2548      2.00000
     78      -6.1949      2.00000
     79      -6.0887      2.00000
     80      -6.0627      2.00000
     81      -6.0461      2.00000
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     84      -5.7024      2.00000
     85      -5.6667      2.00000
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     89      -5.4872      2.00000
     90      -5.4432      2.00000
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     93      -5.2800      2.00000
     94      -5.2064      2.00000
     95      -5.1191      2.00000
     96      -5.0377      2.00000
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    115      -3.7304      2.00000
    116      -3.6989      2.00000
    117      -3.6854      2.00000
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    120      -2.8186      2.00000
    121      -2.7809      2.00000
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    123      -2.6425      2.00000
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    125      -2.5603      2.00000
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    128      -2.4117      2.00000
    129      -2.3296      2.00000
    130      -2.2785      2.00000
    131      -2.2594      2.00000
    132      -2.2567      2.00000
    133      -2.1757      2.00000
    134      -2.1376      2.00000
    135      -2.0746      2.00000
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    138      -2.0215      2.00000
    139      -1.8354      2.00000
    140      -1.8232      2.00000
    141      -1.7896      2.00000
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    143      -1.5932      2.00000
    144      -1.5831      2.00000
    145      -1.3069      2.00000
    146      -1.2597      2.00000
    147      -1.2522      2.00000
    148      -1.2049      2.00000
    149      -1.1894      2.00000
    150      -1.1792      2.00000
    151      -1.1204      2.00000
    152      -1.0188      2.00000
    153      -0.9907      2.00000
    154      -0.7658      2.05817
    155      -0.6845      1.88614
    156      -0.6358      1.27869
    157       3.6603      0.00000
    158       3.7002      0.00000
    159       3.7541      0.00000
    160       3.8326      0.00000
    161       3.8519      0.00000
    162       3.9495      0.00000
    163       4.0958      0.00000
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    167       4.2815      0.00000
    168       4.4608      0.00000
    169       4.7134      0.00000
    170       5.1980      0.00000
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    172       5.9291      0.00000
    173       6.1529      0.00000
    174       6.2257      0.00000
    175       6.3930      0.00000
    176       6.4835      0.00000
    177       6.6705      0.00000
    178       6.6779      0.00000
    179       6.8210      0.00000
    180       6.8570      0.00000
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    182       7.1947      0.00000
    183       7.2170      0.00000
    184       7.4914      0.00000
    185       7.5541      0.00000
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    194       8.3358      0.00000
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    198       8.8014      0.00000
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    200       8.8395      0.00000
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    203       9.3380      0.00000
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    205       9.4235      0.00000
    206       9.4973      0.00000
    207       9.5554      0.00000
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    210       9.8264      0.00000
    211       9.8578      0.00000
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    213      10.1035      0.00000
    214      10.2720      0.00000
    215      10.2884      0.00000
    216      10.3152      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0602      2.00000
      2     -22.0238      2.00000
      3     -22.0000      2.00000
      4     -21.9792      2.00000
      5     -21.8722      2.00000
      6     -21.8718      2.00000
      7     -21.8440      2.00000
      8     -21.8392      2.00000
      9     -21.8062      2.00000
     10     -21.8042      2.00000
     11     -21.7907      2.00000
     12     -21.7729      2.00000
     13     -20.0207      2.00000
     14     -20.0156      2.00000
     15     -20.0147      2.00000
     16     -20.0128      2.00000
     17     -19.8030      2.00000
     18     -19.7590      2.00000
     19     -19.7113      2.00000
     20     -19.6887      2.00000
     21     -19.5751      2.00000
     22     -19.5587      2.00000
     23     -19.5440      2.00000
     24     -19.5359      2.00000
     25     -19.5127      2.00000
     26     -19.4912      2.00000
     27     -19.4751      2.00000
     28     -19.4698      2.00000
     29     -14.4775      2.00000
     30     -14.4764      2.00000
     31     -14.4735      2.00000
     32     -14.4726      2.00000
     33      -9.9129      2.00000
     34      -9.8802      2.00000
     35      -9.8264      2.00000
     36      -9.8020      2.00000
     37      -9.7062      2.00000
     38      -9.6474      2.00000
     39      -9.6281      2.00000
     40      -9.6046      2.00000
     41      -9.2103      2.00000
     42      -9.1526      2.00000
     43      -9.0303      2.00000
     44      -8.9961      2.00000
     45      -8.5878      2.00000
     46      -8.5744      2.00000
     47      -8.5590      2.00000
     48      -8.5471      2.00000
     49      -8.4705      2.00000
     50      -8.4157      2.00000
     51      -8.2831      2.00000
     52      -8.2360      2.00000
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     55      -8.1004      2.00000
     56      -7.9636      2.00000
     57      -7.5852      2.00000
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     60      -7.4121      2.00000
     61      -7.4089      2.00000
     62      -7.3804      2.00000
     63      -7.3786      2.00000
     64      -7.3427      2.00000
     65      -7.1370      2.00000
     66      -7.1247      2.00000
     67      -7.0730      2.00000
     68      -7.0507      2.00000
     69      -6.7705      2.00000
     70      -6.7159      2.00000
     71      -6.6721      2.00000
     72      -6.6242      2.00000
     73      -6.5783      2.00000
     74      -6.5501      2.00000
     75      -6.4078      2.00000
     76      -6.3816      2.00000
     77      -6.2909      2.00000
     78      -6.2321      2.00000
     79      -6.1921      2.00000
     80      -6.1197      2.00000
     81      -5.9745      2.00000
     82      -5.8435      2.00000
     83      -5.8311      2.00000
     84      -5.7187      2.00000
     85      -5.6748      2.00000
     86      -5.6003      2.00000
     87      -5.5659      2.00000
     88      -5.5455      2.00000
     89      -5.5006      2.00000
     90      -5.4815      2.00000
     91      -5.4228      2.00000
     92      -5.4078      2.00000
     93      -5.1722      2.00000
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     95      -5.1236      2.00000
     96      -5.0483      2.00000
     97      -4.8189      2.00000
     98      -4.7648      2.00000
     99      -4.7358      2.00000
    100      -4.6389      2.00000
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    110      -4.1732      2.00000
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    114      -3.9867      2.00000
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    150      -1.1372      2.00000
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    153      -0.9494      2.00003
    154      -0.8483      2.00556
    155      -0.8030      2.02591
    156      -0.7700      2.05450
    157       3.6673      0.00000
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    190       8.0808      0.00000
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    192       8.2783      0.00000
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    205       9.3328      0.00000
    206       9.3874      0.00000
    207       9.4096      0.00000
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    209       9.7598      0.00000
    210       9.7975      0.00000
    211      10.0978      0.00000
    212      10.1202      0.00000
    213      10.1546      0.00000
    214      10.1979      0.00000
    215      10.2381      0.00000
    216      10.2600      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0550      2.00000
      2     -22.0291      2.00000
      3     -21.9510      2.00000
      4     -21.9489      2.00000
      5     -21.9176      2.00000
      6     -21.9113      2.00000
      7     -21.8362      2.00000
      8     -21.8270      2.00000
      9     -21.8097      2.00000
     10     -21.8056      2.00000
     11     -21.8004      2.00000
     12     -21.7772      2.00000
     13     -20.0183      2.00000
     14     -20.0146      2.00000
     15     -20.0133      2.00000
     16     -20.0131      2.00000
     17     -19.8113      2.00000
     18     -19.7747      2.00000
     19     -19.6553      2.00000
     20     -19.6431      2.00000
     21     -19.6349      2.00000
     22     -19.6311      2.00000
     23     -19.5281      2.00000
     24     -19.5245      2.00000
     25     -19.4951      2.00000
     26     -19.4806      2.00000
     27     -19.4774      2.00000
     28     -19.4691      2.00000
     29     -14.4772      2.00000
     30     -14.4767      2.00000
     31     -14.4731      2.00000
     32     -14.4727      2.00000
     33      -9.8322      2.00000
     34      -9.7776      2.00000
     35      -9.7537      2.00000
     36      -9.6871      2.00000
     37      -9.6593      2.00000
     38      -9.6307      2.00000
     39      -9.5630      2.00000
     40      -9.5103      2.00000
     41      -9.4011      2.00000
     42      -9.2730      2.00000
     43      -9.2218      2.00000
     44      -9.1828      2.00000
     45      -8.6894      2.00000
     46      -8.6724      2.00000
     47      -8.5504      2.00000
     48      -8.5487      2.00000
     49      -8.4382      2.00000
     50      -8.4237      2.00000
     51      -8.2425      2.00000
     52      -8.2403      2.00000
     53      -8.1892      2.00000
     54      -8.1684      2.00000
     55      -8.0419      2.00000
     56      -7.9333      2.00000
     57      -7.5480      2.00000
     58      -7.5118      2.00000
     59      -7.4824      2.00000
     60      -7.4546      2.00000
     61      -7.4128      2.00000
     62      -7.3704      2.00000
     63      -7.3417      2.00000
     64      -7.3275      2.00000
     65      -7.0963      2.00000
     66      -7.0936      2.00000
     67      -7.0676      2.00000
     68      -7.0319      2.00000
     69      -6.7182      2.00000
     70      -6.6622      2.00000
     71      -6.6577      2.00000
     72      -6.6068      2.00000
     73      -6.5803      2.00000
     74      -6.5675      2.00000
     75      -6.4785      2.00000
     76      -6.4745      2.00000
     77      -6.2919      2.00000
     78      -6.2826      2.00000
     79      -6.2060      2.00000
     80      -6.2045      2.00000
     81      -5.9933      2.00000
     82      -5.9117      2.00000
     83      -5.7699      2.00000
     84      -5.7390      2.00000
     85      -5.6388      2.00000
     86      -5.5808      2.00000
     87      -5.5699      2.00000
     88      -5.5395      2.00000
     89      -5.5033      2.00000
     90      -5.4548      2.00000
     91      -5.4011      2.00000
     92      -5.3600      2.00000
     93      -5.1862      2.00000
     94      -5.1731      2.00000
     95      -5.0760      2.00000
     96      -5.0726      2.00000
     97      -4.8047      2.00000
     98      -4.7822      2.00000
     99      -4.7236      2.00000
    100      -4.6733      2.00000
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    108      -4.3966      2.00000
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    140      -1.8862      2.00000
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    157       3.6140      0.00000
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    192       8.2106      0.00000
    193       8.2946      0.00000
    194       8.3117      0.00000
    195       8.4642      0.00000
    196       8.5853      0.00000
    197       8.6220      0.00000
    198       8.7500      0.00000
    199       8.9143      0.00000
    200       8.9853      0.00000
    201       9.0172      0.00000
    202       9.1684      0.00000
    203       9.2756      0.00000
    204       9.2993      0.00000
    205       9.3394      0.00000
    206       9.5508      0.00000
    207       9.6528      0.00000
    208       9.7771      0.00000
    209       9.8496      0.00000
    210       9.9089      0.00000
    211      10.0158      0.00000
    212      10.0197      0.00000
    213      10.0766      0.00000
    214      10.1962      0.00000
    215      10.2339      0.00000
    216      10.3047      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0331      2.00000
      2     -22.0109      2.00000
      3     -21.9828      2.00000
      4     -21.9702      2.00000
      5     -21.8952      2.00000
      6     -21.8931      2.00000
      7     -21.8554      2.00000
      8     -21.8511      2.00000
      9     -21.8099      2.00000
     10     -21.8030      2.00000
     11     -21.7904      2.00000
     12     -21.7792      2.00000
     13     -20.0170      2.00000
     14     -20.0147      2.00000
     15     -20.0137      2.00000
     16     -20.0129      2.00000
     17     -19.7762      2.00000
     18     -19.7459      2.00000
     19     -19.6977      2.00000
     20     -19.6792      2.00000
     21     -19.6011      2.00000
     22     -19.6007      2.00000
     23     -19.5437      2.00000
     24     -19.5414      2.00000
     25     -19.5046      2.00000
     26     -19.5013      2.00000
     27     -19.4681      2.00000
     28     -19.4621      2.00000
     29     -14.4761      2.00000
     30     -14.4755      2.00000
     31     -14.4740      2.00000
     32     -14.4735      2.00000
     33      -9.8217      2.00000
     34      -9.7903      2.00000
     35      -9.7363      2.00000
     36      -9.6948      2.00000
     37      -9.6224      2.00000
     38      -9.6193      2.00000
     39      -9.5755      2.00000
     40      -9.5431      2.00000
     41      -9.3630      2.00000
     42      -9.2761      2.00000
     43      -9.2460      2.00000
     44      -9.1994      2.00000
     45      -8.6972      2.00000
     46      -8.6832      2.00000
     47      -8.5587      2.00000
     48      -8.5499      2.00000
     49      -8.4033      2.00000
     50      -8.3498      2.00000
     51      -8.2876      2.00000
     52      -8.2577      2.00000
     53      -8.1908      2.00000
     54      -8.1242      2.00000
     55      -8.0972      2.00000
     56      -7.9804      2.00000
     57      -7.5330      2.00000
     58      -7.5143      2.00000
     59      -7.4879      2.00000
     60      -7.4633      2.00000
     61      -7.3857      2.00000
     62      -7.3647      2.00000
     63      -7.3484      2.00000
     64      -7.3303      2.00000
     65      -7.0917      2.00000
     66      -7.0845      2.00000
     67      -7.0695      2.00000
     68      -7.0414      2.00000
     69      -6.7370      2.00000
     70      -6.6754      2.00000
     71      -6.6622      2.00000
     72      -6.6314      2.00000
     73      -6.5608      2.00000
     74      -6.5426      2.00000
     75      -6.4616      2.00000
     76      -6.4163      2.00000
     77      -6.3062      2.00000
     78      -6.2935      2.00000
     79      -6.2295      2.00000
     80      -6.1853      2.00000
     81      -5.9799      2.00000
     82      -5.9171      2.00000
     83      -5.8011      2.00000
     84      -5.7656      2.00000
     85      -5.6309      2.00000
     86      -5.5976      2.00000
     87      -5.5650      2.00000
     88      -5.5309      2.00000
     89      -5.4962      2.00000
     90      -5.4770      2.00000
     91      -5.4058      2.00000
     92      -5.3524      2.00000
     93      -5.1987      2.00000
     94      -5.1373      2.00000
     95      -5.0943      2.00000
     96      -5.0803      2.00000
     97      -4.8437      2.00000
     98      -4.7849      2.00000
     99      -4.7302      2.00000
    100      -4.6879      2.00000
    101      -4.6465      2.00000
    102      -4.6181      2.00000
    103      -4.5740      2.00000
    104      -4.5606      2.00000
    105      -4.5322      2.00000
    106      -4.4616      2.00000
    107      -4.4091      2.00000
    108      -4.3715      2.00000
    109      -4.2073      2.00000
    110      -4.1890      2.00000
    111      -4.1828      2.00000
    112      -4.1591      2.00000
    113      -4.0569      2.00000
    114      -3.9820      2.00000
    115      -3.9521      2.00000
    116      -3.8182      2.00000
    117      -3.2995      2.00000
    118      -3.0971      2.00000
    119      -2.8966      2.00000
    120      -2.8459      2.00000
    121      -2.7758      2.00000
    122      -2.7369      2.00000
    123      -2.5921      2.00000
    124      -2.5057      2.00000
    125      -2.4448      2.00000
    126      -2.3899      2.00000
    127      -2.3320      2.00000
    128      -2.3011      2.00000
    129      -2.2644      2.00000
    130      -2.2401      2.00000
    131      -2.2091      2.00000
    132      -2.1797      2.00000
    133      -2.1392      2.00000
    134      -2.0786      2.00000
    135      -2.0443      2.00000
    136      -2.0078      2.00000
    137      -1.9794      2.00000
    138      -1.9575      2.00000
    139      -1.9229      2.00000
    140      -1.8889      2.00000
    141      -1.8184      2.00000
    142      -1.7595      2.00000
    143      -1.7106      2.00000
    144      -1.6954      2.00000
    145      -1.4348      2.00000
    146      -1.4017      2.00000
    147      -1.2994      2.00000
    148      -1.2455      2.00000
    149      -1.1864      2.00000
    150      -1.1222      2.00000
    151      -1.0905      2.00000
    152      -1.0624      2.00000
    153      -0.9094      2.00032
    154      -0.8430      2.00685
    155      -0.7826      2.04291
    156      -0.7240      2.05899
    157       3.6592      0.00000
    158       3.7043      0.00000
    159       3.7657      0.00000
    160       3.8256      0.00000
    161       3.8953      0.00000
    162       3.9421      0.00000
    163       3.9712      0.00000
    164       4.0118      0.00000
    165       4.2027      0.00000
    166       4.2864      0.00000
    167       4.3318      0.00000
    168       4.4011      0.00000
    169       5.1588      0.00000
    170       5.5166      0.00000
    171       5.5873      0.00000
    172       5.7920      0.00000
    173       5.9294      0.00000
    174       6.0763      0.00000
    175       6.1331      0.00000
    176       6.2432      0.00000
    177       6.4361      0.00000
    178       6.4839      0.00000
    179       6.5517      0.00000
    180       6.6835      0.00000
    181       7.1354      0.00000
    182       7.1914      0.00000
    183       7.3435      0.00000
    184       7.4260      0.00000
    185       7.7424      0.00000
    186       7.8385      0.00000
    187       7.9300      0.00000
    188       8.0307      0.00000
    189       8.1199      0.00000
    190       8.1463      0.00000
    191       8.2319      0.00000
    192       8.3082      0.00000
    193       8.4142      0.00000
    194       8.4496      0.00000
    195       8.5061      0.00000
    196       8.5679      0.00000
    197       8.6909      0.00000
    198       8.7448      0.00000
    199       8.9167      0.00000
    200       9.0319      0.00000
    201       9.1462      0.00000
    202       9.2081      0.00000
    203       9.2611      0.00000
    204       9.3558      0.00000
    205       9.3957      0.00000
    206       9.5067      0.00000
    207       9.6176      0.00000
    208       9.6542      0.00000
    209       9.7548      0.00000
    210       9.8400      0.00000
    211       9.9230      0.00000
    212       9.9956      0.00000
    213      10.0834      0.00000
    214      10.1412      0.00000
    215      10.2205      0.00000
    216      10.2597      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.964 -15.838   0.103   0.037   0.032  -0.129  -0.047  -0.040
-15.838  19.374  -0.130  -0.047  -0.041   0.165   0.060   0.051
  0.103  -0.130  -9.507  -0.017  -0.071  11.619   0.022   0.095
  0.037  -0.047  -0.017  -9.404  -0.030   0.022  11.481   0.041
  0.032  -0.041  -0.071  -0.030  -9.400   0.095   0.041  11.476
 -0.129   0.165  11.619   0.022   0.095 -14.089  -0.029  -0.128
 -0.047   0.060   0.022  11.481   0.041  -0.029 -13.905  -0.055
 -0.040   0.051   0.095   0.041  11.476  -0.128  -0.055 -13.897
 total augmentation occupancy for first ion, spin component:           1
  2.777   0.478  -0.433  -0.142  -0.167  -0.190  -0.063  -0.071
  0.478   0.158  -0.372  -0.129  -0.128  -0.098  -0.033  -0.036
 -0.433  -0.372   2.481   0.169   0.191   0.438   0.059   0.123
 -0.142  -0.129   0.169   2.030  -0.015   0.059   0.219   0.029
 -0.167  -0.128   0.191  -0.015   2.207   0.123   0.029   0.257
 -0.190  -0.098   0.438   0.059   0.123   0.096   0.018   0.034
 -0.063  -0.033   0.059   0.219   0.029   0.018   0.032   0.007
 -0.071  -0.036   0.123   0.029   0.257   0.034   0.007   0.045


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.570   0.000   5.143
  2        1.572   3.570   0.000   5.143
  3        1.572   3.571   0.000   5.143
  4        1.572   3.571   0.000   5.143
  5        1.569   3.559   0.000   5.128
  6        1.569   3.559   0.000   5.128
  7        1.569   3.559   0.000   5.129
  8        1.569   3.559   0.000   5.128
  9        1.571   3.567   0.000   5.138
 10        1.571   3.567   0.000   5.138
 11        1.571   3.566   0.000   5.137
 12        1.571   3.566   0.000   5.138
 13        1.571   3.566   0.000   5.136
 14        1.571   3.566   0.000   5.136
 15        1.571   3.565   0.000   5.136
 16        1.571   3.565   0.000   5.136
 17        1.570   3.566   0.000   5.136
 18        1.570   3.566   0.000   5.136
 19        1.570   3.566   0.000   5.136
 20        1.570   3.566   0.000   5.136
 21        1.570   3.567   0.000   5.137
 22        1.570   3.566   0.000   5.136
 23        1.570   3.566   0.000   5.136
 24        1.570   3.566   0.000   5.136
 25        0.877   1.716   0.000   2.593
 26        0.877   1.716   0.000   2.593
 27        0.877   1.716   0.000   2.593
 28        0.877   1.716   0.000   2.593
 29        0.876   1.715   0.000   2.591
 30        0.876   1.715   0.000   2.591
 31        0.876   1.715   0.000   2.591
 32        0.876   1.715   0.000   2.591
 33        0.875   1.711   0.000   2.586
 34        0.875   1.711   0.000   2.586
 35        0.875   1.711   0.000   2.586
 36        0.875   1.711   0.000   2.586
 37        0.632   0.045   0.000   0.677
 38        0.632   0.045   0.000   0.677
 39        0.632   0.045   0.000   0.677
 40        0.632   0.045   0.000   0.677
 41        0.630   0.045   0.000   0.674
 42        0.630   0.045   0.000   0.674
 43        0.630   0.045   0.000   0.674
 44        0.630   0.045   0.000   0.675
 45        0.637   0.045   0.000   0.682
 46        0.637   0.045   0.000   0.682
 47        0.637   0.045   0.000   0.682
 48        0.637   0.045   0.000   0.682
 49        0.580   0.085   0.000   0.665
 50        0.580   0.085   0.000   0.665
 51        0.580   0.085   0.000   0.665
 52        0.580   0.085   0.000   0.665
 53        0.587   0.084   0.000   0.671
 54        0.587   0.084   0.000   0.671
 55        0.587   0.084   0.000   0.671
 56        0.587   0.084   0.000   0.671
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.627   0.084   0.000   0.711
 62        0.627   0.084   0.000   0.711
 63        0.627   0.084   0.000   0.711
 64        0.627   0.084   0.000   0.711
 65        0.621   0.085   0.000   0.707
 66        0.621   0.085   0.000   0.707
 67        0.621   0.085   0.000   0.707
 68        0.621   0.085   0.000   0.707
 69        1.217   2.763   0.000   3.980
 70        1.217   2.763   0.000   3.980
 71        1.217   2.763   0.000   3.980
 72        1.217   2.763   0.000   3.980
 73        1.232   2.654   0.000   3.886
 74        1.232   2.654   0.000   3.887
 75        1.232   2.654   0.000   3.887
 76        1.232   2.654   0.000   3.886
 77        0.380   0.398   9.919  10.697
 78        0.380   0.398   9.919  10.697
 79        0.380   0.398   9.919  10.697
 80        0.380   0.398   9.919  10.697
------------------------------------------------
tot       79.112 131.622  39.676 250.410

    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    1.18: real time    1.19
    STRESS:  cpu time    2.17: real time    2.17
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   650.06926   650.06926   650.06926
  Ewald   -3843.31584 -2969.46132 -3828.75109     0.00001    -0.00012    -0.00022
  Hartree  3195.21177  3660.45304  3267.00442    -0.00000    -0.00002    -0.00003
  E(xc)   -1438.58375 -1436.20788 -1438.04144    -0.00000     0.00000    -0.00000
  Local   -3189.68786 -4497.94333 -3294.48851    -0.00000     0.00008     0.00018
  n-local  -949.81675  -981.70309  -967.04949     0.00327     0.01183     0.00573
  augment   313.79017   319.58780   317.95349    -0.00000     0.00000    -0.00000
  Kinetic  5265.91093  5265.61455  5297.19784    -0.03503    -0.04465    -0.02119
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.57793    10.40905     3.89448     0.00000     0.00000     0.00000
  in kB       7.55849    21.98946     8.22722     0.00000     0.00000     0.00000
  external pressure =       12.59 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      758.42
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.593144986  0.000000000     0.000000000  0.131697735  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.593144986 11.450796950     0.114643746  0.131697735  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.988E+02 -.924E+02 -.116E+03   -.863E+02 0.133E+03 0.130E+03   -.123E+02 -.401E+02 -.146E+02   0.469E-03 -.465E-03 -.124E-03
   -.988E+02 0.924E+02 -.116E+03   0.863E+02 -.133E+03 0.130E+03   0.123E+02 0.401E+02 -.146E+02   -.469E-03 0.465E-03 -.124E-03
   0.988E+02 0.924E+02 -.116E+03   -.863E+02 -.133E+03 0.130E+03   -.123E+02 0.401E+02 -.146E+02   0.469E-03 0.465E-03 -.124E-03
   -.988E+02 -.924E+02 -.116E+03   0.863E+02 0.133E+03 0.130E+03   0.123E+02 -.401E+02 -.146E+02   -.469E-03 -.465E-03 -.124E-03
   0.827E+02 -.101E+03 -.106E+03   -.122E+03 0.933E+02 0.118E+03   0.390E+02 0.722E+01 -.118E+02   0.523E-03 -.397E-03 -.535E-03
   -.827E+02 0.101E+03 -.106E+03   0.122E+03 -.933E+02 0.118E+03   -.390E+02 -.722E+01 -.118E+02   -.523E-03 0.397E-03 -.535E-03
   0.827E+02 0.101E+03 -.106E+03   -.122E+03 -.933E+02 0.118E+03   0.390E+02 -.722E+01 -.118E+02   0.523E-03 0.397E-03 -.535E-03
   -.827E+02 -.101E+03 -.106E+03   0.122E+03 0.933E+02 0.118E+03   -.390E+02 0.722E+01 -.118E+02   -.523E-03 -.397E-03 -.535E-03
   -.754E+02 -.909E+02 0.126E+03   0.112E+03 0.790E+02 -.146E+03   -.363E+02 0.118E+02 0.196E+02   -.508E-03 -.354E-03 0.517E-03
   0.754E+02 0.909E+02 0.126E+03   -.112E+03 -.790E+02 -.146E+03   0.363E+02 -.118E+02 0.196E+02   0.508E-03 0.354E-03 0.517E-03
   -.754E+02 0.909E+02 0.126E+03   0.112E+03 -.790E+02 -.146E+03   -.363E+02 -.118E+02 0.196E+02   -.508E-03 0.354E-03 0.517E-03
   0.754E+02 -.909E+02 0.126E+03   -.112E+03 0.790E+02 -.146E+03   0.363E+02 0.118E+02 0.196E+02   0.508E-03 -.354E-03 0.517E-03
   -.625E+02 -.760E+02 0.129E+03   0.451E+02 0.109E+03 -.149E+03   0.173E+02 -.328E+02 0.196E+02   -.708E-03 0.166E-03 0.197E-03
   0.625E+02 0.760E+02 0.129E+03   -.451E+02 -.109E+03 -.149E+03   -.173E+02 0.328E+02 0.196E+02   0.708E-03 -.166E-03 0.197E-03
   -.625E+02 0.760E+02 0.129E+03   0.451E+02 -.109E+03 -.149E+03   0.173E+02 0.328E+02 0.196E+02   -.708E-03 -.166E-03 0.197E-03
   0.625E+02 -.760E+02 0.129E+03   -.451E+02 0.109E+03 -.149E+03   -.173E+02 -.328E+02 0.196E+02   0.708E-03 0.166E-03 0.197E-03
   -.823E+02 -.159E+03 -.507E+01   0.917E+02 0.182E+03 -.287E+02   -.935E+01 -.226E+02 0.337E+02   -.126E-04 -.878E-03 0.174E-03
   0.823E+02 0.159E+03 -.507E+01   -.917E+02 -.182E+03 -.287E+02   0.935E+01 0.226E+02 0.337E+02   0.126E-04 0.878E-03 0.174E-03
   -.823E+02 0.159E+03 -.507E+01   0.917E+02 -.182E+03 -.287E+02   -.935E+01 0.226E+02 0.337E+02   -.126E-04 0.878E-03 0.174E-03
   0.823E+02 -.159E+03 -.507E+01   -.917E+02 0.182E+03 -.287E+02   0.935E+01 -.226E+02 0.337E+02   0.126E-04 -.878E-03 0.174E-03
   0.990E+01 -.160E+03 0.457E+01   -.198E+02 0.185E+03 0.295E+02   0.989E+01 -.242E+02 -.340E+02   -.282E-04 -.768E-03 0.154E-03
   -.990E+01 0.160E+03 0.457E+01   0.198E+02 -.185E+03 0.295E+02   -.989E+01 0.242E+02 -.340E+02   0.282E-04 0.768E-03 0.154E-03
   0.990E+01 0.160E+03 0.457E+01   -.198E+02 -.185E+03 0.295E+02   0.989E+01 0.242E+02 -.340E+02   -.282E-04 0.768E-03 0.154E-03
   -.990E+01 -.160E+03 0.457E+01   0.198E+02 0.185E+03 0.295E+02   -.989E+01 -.242E+02 -.340E+02   0.282E-04 -.768E-03 0.154E-03
   -.576E+02 0.826E+02 0.414E+02   0.619E+02 -.878E+02 -.454E+02   -.435E+01 0.496E+01 0.397E+01   -.258E-03 -.515E-03 -.419E-03
   0.576E+02 -.826E+02 0.414E+02   -.619E+02 0.878E+02 -.454E+02   0.435E+01 -.496E+01 0.397E+01   0.258E-03 0.515E-03 -.419E-03
   -.576E+02 -.826E+02 0.414E+02   0.619E+02 0.878E+02 -.454E+02   -.435E+01 -.496E+01 0.397E+01   -.258E-03 0.515E-03 -.419E-03
   0.576E+02 0.826E+02 0.414E+02   -.619E+02 -.878E+02 -.454E+02   0.435E+01 0.496E+01 0.397E+01   0.258E-03 -.515E-03 -.419E-03
   0.420E+02 0.396E+02 -.930E+02   -.449E+02 -.431E+02 0.995E+02   0.297E+01 0.344E+01 -.638E+01   -.140E-03 -.146E-03 0.431E-03
   -.420E+02 -.396E+02 -.930E+02   0.449E+02 0.431E+02 0.995E+02   -.297E+01 -.344E+01 -.638E+01   0.140E-03 0.146E-03 0.431E-03
   0.420E+02 -.396E+02 -.930E+02   -.449E+02 0.431E+02 0.995E+02   0.297E+01 -.344E+01 -.638E+01   -.140E-03 0.146E-03 0.431E-03
   -.420E+02 0.396E+02 -.930E+02   0.449E+02 -.431E+02 0.995E+02   -.297E+01 0.344E+01 -.638E+01   0.140E-03 -.146E-03 0.431E-03
   -.269E+02 0.110E+03 -.479E+01   0.272E+02 -.117E+03 0.466E+01   -.291E+00 0.779E+01 0.145E+00   -.144E-03 -.105E-03 0.289E-03
   0.269E+02 -.110E+03 -.479E+01   -.272E+02 0.117E+03 0.466E+01   0.291E+00 -.779E+01 0.145E+00   0.144E-03 0.105E-03 0.289E-03
   -.269E+02 -.110E+03 -.479E+01   0.272E+02 0.117E+03 0.466E+01   -.291E+00 -.779E+01 0.145E+00   -.144E-03 0.105E-03 0.289E-03
   0.269E+02 0.110E+03 -.479E+01   -.272E+02 -.117E+03 0.466E+01   0.291E+00 0.779E+01 0.145E+00   0.144E-03 -.105E-03 0.289E-03
   -.328E+02 0.360E+02 0.226E+02   0.360E+02 -.399E+02 -.256E+02   -.320E+01 0.373E+01 0.296E+01   -.103E-03 0.108E-03 -.118E-04
   0.328E+02 -.360E+02 0.226E+02   -.360E+02 0.399E+02 -.256E+02   0.320E+01 -.373E+01 0.296E+01   0.103E-03 -.108E-03 -.118E-04
   -.328E+02 -.360E+02 0.226E+02   0.360E+02 0.399E+02 -.256E+02   -.320E+01 -.373E+01 0.296E+01   -.103E-03 -.108E-03 -.118E-04
   0.328E+02 0.360E+02 0.226E+02   -.360E+02 -.399E+02 -.256E+02   0.320E+01 0.373E+01 0.296E+01   0.103E-03 0.108E-03 -.118E-04
   0.201E+02 0.205E+02 -.460E+02   -.224E+02 -.230E+02 0.508E+02   0.224E+01 0.246E+01 -.469E+01   0.426E-04 0.599E-04 0.832E-05
   -.201E+02 -.205E+02 -.460E+02   0.224E+02 0.230E+02 0.508E+02   -.224E+01 -.246E+01 -.469E+01   -.426E-04 -.599E-04 0.832E-05
   0.201E+02 -.205E+02 -.460E+02   -.224E+02 0.230E+02 0.508E+02   0.224E+01 -.246E+01 -.469E+01   0.426E-04 -.599E-04 0.832E-05
   -.201E+02 0.205E+02 -.460E+02   0.224E+02 -.230E+02 0.508E+02   -.224E+01 0.246E+01 -.469E+01   -.426E-04 0.599E-04 0.832E-05
   -.708E+01 0.552E+02 -.703E+00   0.741E+01 -.613E+02 0.600E+00   -.321E+00 0.582E+01 0.979E-01   -.279E-04 0.119E-03 -.154E-04
   0.708E+01 -.552E+02 -.703E+00   -.741E+01 0.613E+02 0.600E+00   0.321E+00 -.582E+01 0.979E-01   0.279E-04 -.119E-03 -.154E-04
   -.708E+01 -.552E+02 -.703E+00   0.741E+01 0.613E+02 0.600E+00   -.321E+00 -.582E+01 0.979E-01   -.279E-04 -.119E-03 -.154E-04
   0.708E+01 0.552E+02 -.703E+00   -.741E+01 -.613E+02 0.600E+00   0.321E+00 0.582E+01 0.979E-01   0.279E-04 0.119E-03 -.154E-04
   -.119E+02 -.278E+02 0.236E+02   0.125E+02 0.340E+02 -.264E+02   -.525E+00 -.604E+01 0.265E+01   0.593E-04 -.288E-04 0.652E-04
   0.119E+02 0.278E+02 0.236E+02   -.125E+02 -.340E+02 -.264E+02   0.525E+00 0.604E+01 0.265E+01   -.593E-04 0.288E-04 0.652E-04
   -.119E+02 0.278E+02 0.236E+02   0.125E+02 -.340E+02 -.264E+02   -.525E+00 0.604E+01 0.265E+01   0.593E-04 0.288E-04 0.652E-04
   0.119E+02 -.278E+02 0.236E+02   -.125E+02 0.340E+02 -.264E+02   0.525E+00 -.604E+01 0.265E+01   -.593E-04 -.288E-04 0.652E-04
   0.352E+01 0.243E+02 0.305E+02   -.278E+01 -.291E+02 -.355E+02   -.739E+00 0.468E+01 0.487E+01   0.720E-04 0.382E-04 0.411E-04
   -.352E+01 -.243E+02 0.305E+02   0.278E+01 0.291E+02 -.355E+02   0.739E+00 -.468E+01 0.487E+01   -.720E-04 -.382E-04 0.411E-04
   0.352E+01 -.243E+02 0.305E+02   -.278E+01 0.291E+02 -.355E+02   -.739E+00 -.468E+01 0.487E+01   0.720E-04 -.382E-04 0.411E-04
   -.352E+01 0.243E+02 0.305E+02   0.278E+01 -.291E+02 -.355E+02   0.739E+00 0.468E+01 0.487E+01   -.720E-04 0.382E-04 0.411E-04
   -.391E+02 0.836E+00 -.190E+02   0.438E+02 -.183E+01 0.236E+02   -.472E+01 0.985E+00 -.457E+01   0.362E-04 0.706E-04 -.837E-04
   0.391E+02 -.836E+00 -.190E+02   -.438E+02 0.183E+01 0.236E+02   0.472E+01 -.985E+00 -.457E+01   -.362E-04 -.706E-04 -.837E-04
   -.391E+02 -.836E+00 -.190E+02   0.438E+02 0.183E+01 0.236E+02   -.472E+01 -.985E+00 -.457E+01   0.362E-04 -.706E-04 -.837E-04
   0.391E+02 0.836E+00 -.190E+02   -.438E+02 -.183E+01 0.236E+02   0.472E+01 0.985E+00 -.457E+01   -.362E-04 0.706E-04 -.837E-04
   0.224E+02 -.366E+02 -.290E+02   -.232E+02 0.431E+02 0.326E+02   0.849E+00 -.624E+01 -.355E+01   -.509E-04 0.113E-03 -.932E-05
   -.224E+02 0.366E+02 -.290E+02   0.232E+02 -.431E+02 0.326E+02   -.849E+00 0.624E+01 -.355E+01   0.509E-04 -.113E-03 -.932E-05
   0.224E+02 0.366E+02 -.290E+02   -.232E+02 -.431E+02 0.326E+02   0.849E+00 0.624E+01 -.355E+01   -.509E-04 -.113E-03 -.932E-05
   -.224E+02 -.366E+02 -.290E+02   0.232E+02 0.431E+02 0.326E+02   -.849E+00 -.624E+01 -.355E+01   0.509E-04 0.113E-03 -.932E-05
   0.158E+02 0.323E+02 -.307E+02   -.153E+02 -.377E+02 0.356E+02   -.446E+00 0.533E+01 -.476E+01   -.440E-05 0.304E-04 -.145E-04
   -.158E+02 -.323E+02 -.307E+02   0.153E+02 0.377E+02 0.356E+02   0.446E+00 -.533E+01 -.476E+01   0.440E-05 -.304E-04 -.145E-04
   0.158E+02 -.323E+02 -.307E+02   -.153E+02 0.377E+02 0.356E+02   -.446E+00 -.533E+01 -.476E+01   -.440E-05 -.304E-04 -.145E-04
   -.158E+02 0.323E+02 -.307E+02   0.153E+02 -.377E+02 0.356E+02   0.446E+00 0.533E+01 -.476E+01   0.440E-05 0.304E-04 -.145E-04
   -.513E+02 0.169E+01 0.453E+02   0.562E+02 -.136E+01 -.480E+02   -.494E+01 -.451E+00 0.289E+01   0.479E-03 0.343E-04 0.165E-03
   0.513E+02 -.169E+01 0.453E+02   -.562E+02 0.136E+01 -.480E+02   0.494E+01 0.451E+00 0.289E+01   -.479E-03 -.343E-04 0.165E-03
   -.513E+02 -.169E+01 0.453E+02   0.562E+02 0.136E+01 -.480E+02   -.494E+01 0.451E+00 0.289E+01   0.479E-03 -.343E-04 0.165E-03
   0.513E+02 0.169E+01 0.453E+02   -.562E+02 -.136E+01 -.480E+02   0.494E+01 -.451E+00 0.289E+01   -.479E-03 0.343E-04 0.165E-03
   0.141E+03 0.206E+02 0.528E+01   -.168E+03 -.257E+02 -.211E+02   0.275E+02 0.497E+01 0.156E+02   0.183E-03 0.407E-03 -.184E-03
   -.141E+03 -.206E+02 0.528E+01   0.168E+03 0.257E+02 -.211E+02   -.275E+02 -.497E+01 0.156E+02   -.183E-03 -.407E-03 -.184E-03
   0.141E+03 -.206E+02 0.528E+01   -.168E+03 0.257E+02 -.211E+02   0.275E+02 -.497E+01 0.156E+02   0.183E-03 -.407E-03 -.184E-03
   -.141E+03 0.206E+02 0.528E+01   0.168E+03 -.257E+02 -.211E+02   -.275E+02 0.497E+01 0.156E+02   -.183E-03 0.407E-03 -.184E-03
   -.311E+02 0.556E+01 -.996E+00   0.305E+02 -.569E+01 0.879E+00   0.613E+00 0.130E+00 0.114E+00   0.364E-03 -.803E-03 -.197E-03
   0.311E+02 -.556E+01 -.996E+00   -.305E+02 0.569E+01 0.879E+00   -.613E+00 -.130E+00 0.114E+00   -.364E-03 0.803E-03 -.197E-03
   -.311E+02 -.556E+01 -.996E+00   0.305E+02 0.569E+01 0.879E+00   0.613E+00 -.130E+00 0.114E+00   0.364E-03 0.803E-03 -.197E-03
   0.311E+02 0.556E+01 -.996E+00   -.305E+02 -.569E+01 0.880E+00   -.613E+00 0.130E+00 0.114E+00   -.364E-03 -.803E-03 -.197E-03
 -----------------------------------------------------------------------------------------------
   0.103E-03 0.313E-02 -.873E+02   -.142E-13 0.941E-13 0.144E-13   -.107E-13 -.533E-14 0.872E+02   0.175E-08 -.725E-08 0.179E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.21614      2.05292         0.144291      0.391973      0.131170
      5.85174      4.37701      7.77832        -0.144291     -0.391973      0.131170
      7.23227      0.58044      2.05292         0.144291     -0.391973      0.131170
      1.49040      7.01271      7.77832        -0.144291      0.391973      0.131170
      1.17849      1.77565      2.03720        -0.088958     -0.024652      0.006305
      7.54419      5.81749      7.76259         0.088958      0.024652      0.006305
      5.53982      2.02092      2.03720        -0.088958      0.024652      0.006305
      3.18285      5.57222      7.76259         0.088958     -0.024652      0.006305
      3.88750      5.53850      0.47905         0.100179     -0.041453     -0.020612
      4.83517      2.05465      6.20445        -0.100179      0.041453     -0.020612
      8.24884      5.85122      0.47905         0.100179      0.041453     -0.020612
      0.47384      1.74193      6.20445        -0.100179     -0.041453     -0.020612
      2.19921      6.98902      0.44383        -0.153080      0.241581     -0.142490
      6.52346      0.60413      6.16923         0.153080     -0.241581     -0.142490
      6.56055      4.40070      0.44383        -0.153080     -0.241581     -0.142490
      2.16213      3.19244      6.16923         0.153080      0.241581     -0.142490
      4.95944      4.89784      3.06032         0.027268      0.103785     -0.086470
      3.76324      2.69530      8.78572        -0.027268     -0.103785     -0.086470
      0.59810      6.49187      3.06032         0.027268     -0.103785     -0.086470
      8.12457      1.10127      8.78572        -0.027268      0.103785     -0.086470
      4.40000      4.84080      5.22096        -0.015161      0.117301      0.066996
      4.32268      2.75235     10.94636         0.015161     -0.117301      0.066996
      0.03866      6.54892      5.22096        -0.015161     -0.117301      0.066996
      8.68401      1.04423     10.94636         0.015161      0.117301      0.066996
      2.37244      2.10813      1.73943        -0.090139     -0.250983     -0.074708
      6.35023      5.48501      7.46483         0.090139      0.250983     -0.074708
      6.73378      1.68844      1.73943        -0.090139      0.250983     -0.074708
      1.98889      5.90471      7.46483         0.090139     -0.250983     -0.074708
      2.81168      6.00294      0.95156         0.042961     -0.143913      0.122910
      5.91099      1.59020      6.67695        -0.042961      0.143913      0.122910
      7.17302      5.38677      0.95156         0.042961      0.143913      0.122910
      1.54966      2.20637      6.67695        -0.042961     -0.143913      0.122910
      4.70718      4.27071      4.13649        -0.005430      0.043017      0.014829
      4.01549      3.32244      9.86189         0.005430     -0.043017      0.014829
      0.34584      7.11901      4.13649        -0.005430     -0.043017      0.014829
      8.37683      0.47414      9.86189         0.005430      0.043017      0.014829
      2.98832      1.38687      1.17067         0.024763     -0.103084     -0.058473
      5.73435      6.20628      6.89606        -0.024763      0.103084     -0.058473
      7.34966      2.40970      1.17067         0.024763      0.103084     -0.058473
      1.37301      5.18344      6.89606        -0.024763     -0.103084     -0.058473
      2.37727      5.53026      1.85315         0.007708     -0.041426      0.043275
      6.34540      2.06289      7.57855        -0.007708      0.041426      0.043275
      6.73861      5.85946      1.85315         0.007708      0.041426      0.043275
      1.98406      1.73369      7.57855        -0.007708     -0.041426      0.043275
      4.76269      3.17192      4.11436         0.011680     -0.263844     -0.003746
      3.95998      4.42123      9.83976        -0.011680      0.263844     -0.003746
      0.40136      0.62465      4.11436         0.011680      0.263844     -0.003746
      8.32132      6.96849      9.83976        -0.011680     -0.263844     -0.003746
      0.71609      4.81520      3.46300         0.011088      0.209207     -0.068440
      8.00658      2.77794      9.18840        -0.011088     -0.209207     -0.068440
      5.07743      6.57451      3.46300         0.011088     -0.209207     -0.068440
      3.64524      1.01863      9.18840        -0.011088      0.209207     -0.068440
      0.74117      3.12883      3.13074         0.001326     -0.109248     -0.061403
      7.98150      4.46432      8.85614        -0.001326      0.109248     -0.061403
      5.10251      0.66774      3.13074         0.001326      0.109248     -0.061403
      3.62016      6.92540      8.85614        -0.001326     -0.109248     -0.061403
      1.38574      3.69908      4.60455        -0.003236     -0.005179     -0.007143
      7.33694      3.89407     10.32994         0.003236      0.005179     -0.007143
      5.74708      0.09750      4.60455        -0.003236      0.005179     -0.007143
      2.97560      7.49565     10.32994         0.003236     -0.005179     -0.007143
      7.95018      4.64531      4.99747        -0.009506      0.212176      0.077222
      0.77249      2.94783     10.72287         0.009506     -0.212176      0.077222
      3.58884      6.74440      4.99747        -0.009506     -0.212176      0.077222
      5.13383      0.84874     10.72287         0.009506      0.212176      0.077222
      8.13240      3.00875      5.17369         0.011826     -0.135016      0.075709
      0.59027      4.58439     10.89909        -0.011826      0.135016      0.075709
      3.77106      0.78782      5.17369         0.011826      0.135016      0.075709
      4.95161      6.80533     10.89909        -0.011826     -0.135016      0.075709
      0.63090      3.85262      3.88237        -0.027726     -0.115194      0.169685
      8.09177      3.74052      9.60776         0.027726      0.115194      0.169685
      4.99224      7.53709      3.88237        -0.027726      0.115194      0.169685
      3.73043      0.05605      9.60776         0.027726     -0.115194      0.169685
      8.04581      3.76411      4.47702        -0.003287     -0.093396     -0.183599
      0.67686      3.82904     10.20242         0.003287      0.093396     -0.183599
      3.68447      0.03247      4.47702        -0.003287      0.093396     -0.183599
      5.03820      7.56068     10.20242         0.003287     -0.093396     -0.183599
      4.72373      3.79167      1.26521         0.009548     -0.004365     -0.001020
      3.99894      3.80147      6.99060        -0.009548      0.004365     -0.001020
      0.36239      0.00490      1.26521         0.009548      0.004365     -0.001020
      8.36028      7.58825      6.99060        -0.009548     -0.004365     -0.001020
 -----------------------------------------------------------------------------------
    total drift:                                0.000103      0.003134     -0.145773


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.58191060 eV

  energy  without entropy=     -482.59710705  energy(sigma->0) =     -482.58697608

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy =-0.4117610E-02 0.412E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.4448046E+02-0.445E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   2/ 66
  Displacement:        2/  2
  Total:               4/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.5079592005
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.5366779273)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2v.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2v.

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000    -0.500000
    3    -1.000000   180.000000     1.000000     0.000000     0.000000    -0.500000    -0.500000    -0.500000
    4    -1.000000   180.000000     0.000000     1.000000     0.000000    -0.500000    -0.500000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      4.000000
  0.000000  0.333333  0.250000      4.000000
  0.333333  0.333333  0.250000      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021670      2.000000
  0.038215  0.000000  0.021670      4.000000
  0.000000  0.043570  0.021670      4.000000
  0.038215  0.043570  0.021670      8.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.34: real time    0.34
     LOOP+:  cpu time   24.73: real time   24.92


----------------------------------------- Iteration    6(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.99: real time    1.99
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.06: real time    2.06

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) :-0.4621125E+00  (-0.1104014E+01)
 number of electron     312.0022546 magnetization 
 augmentation part       51.9638338 magnetization 

 Broyden mixing:
  rms(total) = 0.47878E+00    rms(broyden)= 0.47847E+00
  rms(prec ) = 0.55304E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10590.52349415
  -Hartree energ DENC   =    -10070.78902791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1340.91406061
  PAW double counting   =     28302.50055994   -29064.06818389
  entropy T*S    EENTRO =         0.02345086
  eigenvalues    EBANDS =     -2624.68765548
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -483.04402262 eV

  energy without entropy =     -483.06747349  energy(sigma->0) =     -483.05183958


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    1.98: real time    1.99
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.05: real time    2.06

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) : 0.4040282E+00  (-0.1430046E+00)
 number of electron     312.0022456 magnetization 
 augmentation part       51.6003485 magnetization 

 Broyden mixing:
  rms(total) = 0.17084E+00    rms(broyden)= 0.17079E+00
  rms(prec ) = 0.18864E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2302
  1.2302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10590.52349415
  -Hartree energ DENC   =    -10129.01460664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1344.33192039
  PAW double counting   =     28188.15080422   -28953.80023374
  entropy T*S    EENTRO =         0.01944808
  eigenvalues    EBANDS =     -2565.39009993
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.63999437 eV

  energy without entropy =     -482.65944245  energy(sigma->0) =     -482.64647707


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    2.05: real time    2.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.12: real time    2.17

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.3224531E-01  (-0.1841588E-01)
 number of electron     312.0022446 magnetization 
 augmentation part       51.5242784 magnetization 

 Broyden mixing:
  rms(total) = 0.73953E-01    rms(broyden)= 0.73917E-01
  rms(prec ) = 0.81031E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4163
  1.2987  1.5338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10590.52349415
  -Hartree energ DENC   =    -10144.12699483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1345.19861137
  PAW double counting   =     28086.59657842   -28850.27484114
  entropy T*S    EENTRO =         0.01817673
  eigenvalues    EBANDS =     -2553.08205286
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.60774906 eV

  energy without entropy =     -482.62592579  energy(sigma->0) =     -482.61380797


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    2.20: real time    2.20
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.26: real time    2.27

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.8242879E-02  (-0.2455031E-02)
 number of electron     312.0022445 magnetization 
 augmentation part       51.5629792 magnetization 

 Broyden mixing:
  rms(total) = 0.34060E-01    rms(broyden)= 0.34048E-01
  rms(prec ) = 0.38276E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3775
  2.2028  0.9648  0.9648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10590.52349415
  -Hartree energ DENC   =    -10143.42920814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1345.10576364
  PAW double counting   =     28024.37674437   -28786.09366387
  entropy T*S    EENTRO =         0.01815405
  eigenvalues    EBANDS =     -2555.64006947
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.59950618 eV

  energy without entropy =     -482.61766023  energy(sigma->0) =     -482.60555753


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    2.07: real time    2.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.12: real time    2.14

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) : 0.1740199E-02  (-0.4822971E-03)
 number of electron     312.0022444 magnetization 
 augmentation part       51.5497193 magnetization 

 Broyden mixing:
  rms(total) = 0.99815E-02    rms(broyden)= 0.99775E-02
  rms(prec ) = 0.11293E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3749
  2.3541  1.0755  1.0755  0.9947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10590.52349415
  -Hartree energ DENC   =    -10146.65879592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1345.29018921
  PAW double counting   =     28003.28594134   -28764.29351690
  entropy T*S    EENTRO =         0.01759930
  eigenvalues    EBANDS =     -2553.30195625
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.59776598 eV

  energy without entropy =     -482.61536528  energy(sigma->0) =     -482.60363242


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    2.13: real time    2.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.19: real time    2.20

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.7312058E-04  (-0.1041804E-03)
 number of electron     312.0022443 magnetization 
 augmentation part       51.5449862 magnetization 

 Broyden mixing:
  rms(total) = 0.45469E-02    rms(broyden)= 0.45435E-02
  rms(prec ) = 0.51819E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3866
  2.4156  1.5339  1.0288  0.9775  0.9775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10590.52349415
  -Hartree energ DENC   =    -10147.58395933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1345.33585812
  PAW double counting   =     28001.32247920   -28762.12030070
  entropy T*S    EENTRO =         0.01732647
  eigenvalues    EBANDS =     -2552.63186986
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.59769286 eV

  energy without entropy =     -482.61501934  energy(sigma->0) =     -482.60346835


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   7)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    2.06: real time    2.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.12: real time    2.14

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.1562117E-05  (-0.2753923E-04)
 number of electron     312.0022443 magnetization 
 augmentation part       51.5486756 magnetization 

 Broyden mixing:
  rms(total) = 0.16507E-02    rms(broyden)= 0.16489E-02
  rms(prec ) = 0.18759E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4439
  2.5343  1.8685  1.3559  0.9524  0.9763  0.9763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10590.52349415
  -Hartree energ DENC   =    -10147.40741723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1345.31910547
  PAW double counting   =     28003.40308115   -28764.15534431
  entropy T*S    EENTRO =         0.01733766
  eigenvalues    EBANDS =     -2552.83723039
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.59769443 eV

  energy without entropy =     -482.61503209  energy(sigma->0) =     -482.60347365


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   8)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    1.99: real time    1.99
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.05: real time    2.06

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) :-0.1638019E-05  (-0.2216444E-05)
 number of electron     312.0022443 magnetization 
 augmentation part       51.5482113 magnetization 

 Broyden mixing:
  rms(total) = 0.56571E-03    rms(broyden)= 0.56559E-03
  rms(prec ) = 0.67617E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4498
  2.6209  2.3259  1.1262  1.1262  0.9986  0.9752  0.9752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10590.52349415
  -Hartree energ DENC   =    -10147.65014500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1345.32975084
  PAW double counting   =     28005.06364699   -28765.81129489
  entropy T*S    EENTRO =         0.01727566
  eigenvalues    EBANDS =     -2552.60970290
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.59769606 eV

  energy without entropy =     -482.61497172  energy(sigma->0) =     -482.60345462


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   9)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    2.14: real time    2.14
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.18: real time    2.19

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.5578445E-06  (-0.5555430E-06)
 number of electron     312.0022443 magnetization 
 augmentation part       51.5482113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       640.39081125
  Ewald energy   TEWEN  =    -10590.52349415
  -Hartree energ DENC   =    -10147.67991972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1345.32981419
  PAW double counting   =     28005.96341103   -28766.71515826
  entropy T*S    EENTRO =         0.01724536
  eigenvalues    EBANDS =     -2552.57586245
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.59769662 eV

  energy without entropy =     -482.61494199  energy(sigma->0) =     -482.60344508


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.9211
   2-  1s   -505.9211
   3-  1s   -505.9211
   4-  1s   -505.9211
   5-  1s   -506.0801
   6-  1s   -506.0801
   7-  1s   -506.0801
   8-  1s   -506.0801
   9-  1s   -506.0852
  10-  1s   -506.0852
  11-  1s   -506.0852
  12-  1s   -506.0852
  13-  1s   -506.1987
  14-  1s   -506.1987
  15-  1s   -506.1987
  16-  1s   -506.1987
  17-  1s   -506.0292
  18-  1s   -506.0292
  19-  1s   -506.0292
  20-  1s   -506.0292
  21-  1s   -505.9687
  22-  1s   -505.9687
  23-  1s   -505.9687
  24-  1s   -505.9687
  25-  1s   -267.3114
  26-  1s   -267.3114
  27-  1s   -267.3114
  28-  1s   -267.3114
  29-  1s   -267.4391
  30-  1s   -267.4391
  31-  1s   -267.4391
  32-  1s   -267.4391
  33-  1s   -267.3571
  34-  1s   -267.3570
  35-  1s   -267.3571
  36-  1s   -267.3570
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3814
  70-  1s   -378.3814
  71-  1s   -378.3814
  72-  1s   -378.3814
  73-  1s   -376.6625
  74-  1s   -376.6625
  75-  1s   -376.6625
  76-  1s   -376.6625
  77-  1s  -9518.6202  2s  -1152.0604  2p   -997.7112  3s   -123.6394  3p    -77.8364
     
  78-  1s  -9518.6201  2s  -1152.0604  2p   -997.7112  3s   -123.6394  3p    -77.8364
     
  79-  1s  -9518.6202  2s  -1152.0604  2p   -997.7112  3s   -123.6394  3p    -77.8364
     
  80-  1s  -9518.6201  2s  -1152.0604  2p   -997.7112  3s   -123.6394  3p    -77.8364
     

 E-fermi :  -0.7339     XC(G=0):  -8.6363     alpha+bet : -6.5353


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0804      2.00000
      2     -22.0480      2.00000
      3     -21.9657      2.00000
      4     -21.9622      2.00000
      5     -21.8954      2.00000
      6     -21.8925      2.00000
      7     -21.8272      2.00000
      8     -21.8210      2.00000
      9     -21.7589      2.00000
     10     -21.7462      2.00000
     11     -21.7423      2.00000
     12     -21.7157      2.00000
     13     -20.0422      2.00000
     14     -20.0351      2.00000
     15     -20.0323      2.00000
     16     -20.0315      2.00000
     17     -19.8587      2.00000
     18     -19.8162      2.00000
     19     -19.6800      2.00000
     20     -19.6763      2.00000
     21     -19.6245      2.00000
     22     -19.6096      2.00000
     23     -19.5312      2.00000
     24     -19.5174      2.00000
     25     -19.4984      2.00000
     26     -19.4968      2.00000
     27     -19.4961      2.00000
     28     -19.4575      2.00000
     29     -14.4827      2.00000
     30     -14.4817      2.00000
     31     -14.4749      2.00000
     32     -14.4743      2.00000
     33      -9.9482      2.00000
     34      -9.8967      2.00000
     35      -9.8785      2.00000
     36      -9.8173      2.00000
     37      -9.7622      2.00000
     38      -9.6934      2.00000
     39      -9.6201      2.00000
     40      -9.6157      2.00000
     41      -9.2965      2.00000
     42      -9.1873      2.00000
     43      -9.1608      2.00000
     44      -9.0725      2.00000
     45      -8.6083      2.00000
     46      -8.6072      2.00000
     47      -8.6052      2.00000
     48      -8.5828      2.00000
     49      -8.5410      2.00000
     50      -8.5341      2.00000
     51      -8.2809      2.00000
     52      -8.2604      2.00000
     53      -8.2511      2.00000
     54      -8.2407      2.00000
     55      -7.7890      2.00000
     56      -7.6678      2.00000
     57      -7.6505      2.00000
     58      -7.6340      2.00000
     59      -7.5204      2.00000
     60      -7.4718      2.00000
     61      -7.4650      2.00000
     62      -7.4535      2.00000
     63      -7.3352      2.00000
     64      -7.3310      2.00000
     65      -7.1890      2.00000
     66      -7.1704      2.00000
     67      -7.1652      2.00000
     68      -7.0867      2.00000
     69      -6.8333      2.00000
     70      -6.8001      2.00000
     71      -6.7660      2.00000
     72      -6.7307      2.00000
     73      -6.6796      2.00000
     74      -6.5592      2.00000
     75      -6.4954      2.00000
     76      -6.4153      2.00000
     77      -6.2939      2.00000
     78      -6.2386      2.00000
     79      -6.1276      2.00000
     80      -6.1083      2.00000
     81      -6.0692      2.00000
     82      -5.9285      2.00000
     83      -5.7596      2.00000
     84      -5.7314      2.00000
     85      -5.7002      2.00000
     86      -5.6083      2.00000
     87      -5.5952      2.00000
     88      -5.5831      2.00000
     89      -5.5171      2.00000
     90      -5.4757      2.00000
     91      -5.4477      2.00000
     92      -5.4288      2.00000
     93      -5.3095      2.00000
     94      -5.2505      2.00000
     95      -5.1502      2.00000
     96      -5.0798      2.00000
     97      -5.0336      2.00000
     98      -5.0087      2.00000
     99      -4.8706      2.00000
    100      -4.8204      2.00000
    101      -4.8114      2.00000
    102      -4.6896      2.00000
    103      -4.6387      2.00000
    104      -4.6182      2.00000
    105      -4.5729      2.00000
    106      -4.5380      2.00000
    107      -4.4981      2.00000
    108      -4.4789      2.00000
    109      -4.3227      2.00000
    110      -4.3050      2.00000
    111      -4.2644      2.00000
    112      -4.1907      2.00000
    113      -4.1492      2.00000
    114      -3.9598      2.00000
    115      -3.8308      2.00000
    116      -3.8285      2.00000
    117      -3.7845      2.00000
    118      -3.3820      2.00000
    119      -3.0088      2.00000
    120      -2.8776      2.00000
    121      -2.8414      2.00000
    122      -2.7578      2.00000
    123      -2.7007      2.00000
    124      -2.6990      2.00000
    125      -2.6289      2.00000
    126      -2.5379      2.00000
    127      -2.5143      2.00000
    128      -2.4840      2.00000
    129      -2.3965      2.00000
    130      -2.3384      2.00000
    131      -2.3302      2.00000
    132      -2.3239      2.00000
    133      -2.2439      2.00000
    134      -2.2017      2.00000
    135      -2.1498      2.00000
    136      -2.1271      2.00000
    137      -2.1111      2.00000
    138      -2.0895      2.00000
    139      -1.9033      2.00000
    140      -1.8993      2.00000
    141      -1.8641      2.00000
    142      -1.6969      2.00000
    143      -1.6868      2.00000
    144      -1.6674      2.00000
    145      -1.4054      2.00000
    146      -1.3541      2.00000
    147      -1.3510      2.00000
    148      -1.2931      2.00000
    149      -1.2915      2.00000
    150      -1.2558      2.00000
    151      -1.2125      2.00000
    152      -1.0974      2.00000
    153      -1.0718      2.00002
    154      -0.8845      2.05471
    155      -0.7960      1.85850
    156      -0.7459      1.20133
    157       3.5366      0.00000
    158       3.5737      0.00000
    159       3.6217      0.00000
    160       3.7033      0.00000
    161       3.7253      0.00000
    162       3.8094      0.00000
    163       3.9709      0.00000
    164       4.0188      0.00000
    165       4.0262      0.00000
    166       4.0443      0.00000
    167       4.1476      0.00000
    168       4.3189      0.00000
    169       4.5232      0.00000
    170       5.0054      0.00000
    171       5.6375      0.00000
    172       5.7906      0.00000
    173       5.9940      0.00000
    174       6.0482      0.00000
    175       6.2353      0.00000
    176       6.3210      0.00000
    177       6.4996      0.00000
    178       6.5104      0.00000
    179       6.6339      0.00000
    180       6.7008      0.00000
    181       6.7858      0.00000
    182       7.0281      0.00000
    183       7.0479      0.00000
    184       7.3401      0.00000
    185       7.3973      0.00000
    186       7.5245      0.00000
    187       7.6489      0.00000
    188       7.6797      0.00000
    189       7.7875      0.00000
    190       7.8501      0.00000
    191       7.9496      0.00000
    192       8.1470      0.00000
    193       8.1516      0.00000
    194       8.1761      0.00000
    195       8.2525      0.00000
    196       8.3472      0.00000
    197       8.4742      0.00000
    198       8.6272      0.00000
    199       8.6527      0.00000
    200       8.6863      0.00000
    201       8.8382      0.00000
    202       8.9871      0.00000
    203       9.1603      0.00000
    204       9.1900      0.00000
    205       9.1928      0.00000
    206       9.3059      0.00000
    207       9.3775      0.00000
    208       9.5229      0.00000
    209       9.6542      0.00000
    210       9.6742      0.00000
    211       9.6767      0.00000
    212       9.7997      0.00000
    213       9.9173      0.00000
    214      10.0813      0.00000
    215      10.0871      0.00000
    216      10.1126      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0549      2.00000
      2     -22.0270      2.00000
      3     -21.9987      2.00000
      4     -21.9836      2.00000
      5     -21.8797      2.00000
      6     -21.8775      2.00000
      7     -21.8460      2.00000
      8     -21.8437      2.00000
      9     -21.7452      2.00000
     10     -21.7425      2.00000
     11     -21.7402      2.00000
     12     -21.7220      2.00000
     13     -20.0393      2.00000
     14     -20.0346      2.00000
     15     -20.0341      2.00000
     16     -20.0323      2.00000
     17     -19.8171      2.00000
     18     -19.7813      2.00000
     19     -19.7286      2.00000
     20     -19.7123      2.00000
     21     -19.6002      2.00000
     22     -19.5847      2.00000
     23     -19.5530      2.00000
     24     -19.5359      2.00000
     25     -19.5017      2.00000
     26     -19.4983      2.00000
     27     -19.4821      2.00000
     28     -19.4640      2.00000
     29     -14.4807      2.00000
     30     -14.4796      2.00000
     31     -14.4768      2.00000
     32     -14.4759      2.00000
     33      -9.9322      2.00000
     34      -9.9031      2.00000
     35      -9.8524      2.00000
     36      -9.8221      2.00000
     37      -9.7414      2.00000
     38      -9.6795      2.00000
     39      -9.6656      2.00000
     40      -9.6418      2.00000
     41      -9.2675      2.00000
     42      -9.2138      2.00000
     43      -9.0918      2.00000
     44      -9.0596      2.00000
     45      -8.6220      2.00000
     46      -8.6145      2.00000
     47      -8.5981      2.00000
     48      -8.5896      2.00000
     49      -8.4869      2.00000
     50      -8.4353      2.00000
     51      -8.3131      2.00000
     52      -8.2769      2.00000
     53      -8.2614      2.00000
     54      -8.2067      2.00000
     55      -8.1165      2.00000
     56      -7.9816      2.00000
     57      -7.6141      2.00000
     58      -7.5436      2.00000
     59      -7.4545      2.00000
     60      -7.4503      2.00000
     61      -7.4385      2.00000
     62      -7.3958      2.00000
     63      -7.3832      2.00000
     64      -7.3497      2.00000
     65      -7.1801      2.00000
     66      -7.1653      2.00000
     67      -7.1151      2.00000
     68      -7.0950      2.00000
     69      -6.7973      2.00000
     70      -6.7492      2.00000
     71      -6.7106      2.00000
     72      -6.6596      2.00000
     73      -6.6030      2.00000
     74      -6.5785      2.00000
     75      -6.4417      2.00000
     76      -6.4139      2.00000
     77      -6.3341      2.00000
     78      -6.2696      2.00000
     79      -6.2310      2.00000
     80      -6.1618      2.00000
     81      -6.0002      2.00000
     82      -5.8735      2.00000
     83      -5.8542      2.00000
     84      -5.7512      2.00000
     85      -5.7035      2.00000
     86      -5.6260      2.00000
     87      -5.5956      2.00000
     88      -5.5819      2.00000
     89      -5.5309      2.00000
     90      -5.5184      2.00000
     91      -5.4556      2.00000
     92      -5.4404      2.00000
     93      -5.2016      2.00000
     94      -5.1720      2.00000
     95      -5.1541      2.00000
     96      -5.0846      2.00000
     97      -4.9155      2.00000
     98      -4.8641      2.00000
     99      -4.8328      2.00000
    100      -4.7458      2.00000
    101      -4.7325      2.00000
    102      -4.6839      2.00000
    103      -4.6753      2.00000
    104      -4.6251      2.00000
    105      -4.6227      2.00000
    106      -4.5683      2.00000
    107      -4.5487      2.00000
    108      -4.4953      2.00000
    109      -4.3123      2.00000
    110      -4.2902      2.00000
    111      -4.2198      2.00000
    112      -4.2005      2.00000
    113      -4.1544      2.00000
    114      -4.1041      2.00000
    115      -4.0835      2.00000
    116      -4.0412      2.00000
    117      -3.6620      2.00000
    118      -3.3200      2.00000
    119      -3.3033      2.00000
    120      -3.1361      2.00000
    121      -2.6760      2.00000
    122      -2.6758      2.00000
    123      -2.6225      2.00000
    124      -2.5715      2.00000
    125      -2.5162      2.00000
    126      -2.4679      2.00000
    127      -2.4396      2.00000
    128      -2.4341      2.00000
    129      -2.3402      2.00000
    130      -2.3076      2.00000
    131      -2.2763      2.00000
    132      -2.2351      2.00000
    133      -2.2246      2.00000
    134      -2.2022      2.00000
    135      -2.1848      2.00000
    136      -2.1597      2.00000
    137      -2.1152      2.00000
    138      -2.0549      2.00000
    139      -2.0122      2.00000
    140      -1.8970      2.00000
    141      -1.8932      2.00000
    142      -1.7710      2.00000
    143      -1.7019      2.00000
    144      -1.7002      2.00000
    145      -1.4119      2.00000
    146      -1.3389      2.00000
    147      -1.3277      2.00000
    148      -1.3163      2.00000
    149      -1.2394      2.00000
    150      -1.2234      2.00000
    151      -1.1350      2.00000
    152      -1.0998      2.00000
    153      -1.0377      2.00015
    154      -0.9541      2.00787
    155      -0.9152      2.02783
    156      -0.8706      2.06577
    157       3.5431      0.00000
    158       3.6078      0.00000
    159       3.6902      0.00000
    160       3.7587      0.00000
    161       3.7901      0.00000
    162       3.7995      0.00000
    163       3.8967      0.00000
    164       3.9305      0.00000
    165       4.0085      0.00000
    166       4.0819      0.00000
    167       4.1373      0.00000
    168       4.2566      0.00000
    169       4.7316      0.00000
    170       5.2015      0.00000
    171       5.2068      0.00000
    172       5.5719      0.00000
    173       5.9496      0.00000
    174       6.0142      0.00000
    175       6.1818      0.00000
    176       6.2153      0.00000
    177       6.5145      0.00000
    178       6.5147      0.00000
    179       6.6652      0.00000
    180       6.7776      0.00000
    181       6.8596      0.00000
    182       6.9695      0.00000
    183       7.0563      0.00000
    184       7.2209      0.00000
    185       7.3688      0.00000
    186       7.5074      0.00000
    187       7.5498      0.00000
    188       7.7966      0.00000
    189       7.8948      0.00000
    190       7.9191      0.00000
    191       8.0849      0.00000
    192       8.1180      0.00000
    193       8.2682      0.00000
    194       8.3506      0.00000
    195       8.3869      0.00000
    196       8.4528      0.00000
    197       8.5447      0.00000
    198       8.6085      0.00000
    199       8.7111      0.00000
    200       8.8090      0.00000
    201       8.9180      0.00000
    202       9.0369      0.00000
    203       9.0856      0.00000
    204       9.1369      0.00000
    205       9.1660      0.00000
    206       9.2082      0.00000
    207       9.2388      0.00000
    208       9.4558      0.00000
    209       9.5690      0.00000
    210       9.6302      0.00000
    211       9.8850      0.00000
    212       9.9199      0.00000
    213       9.9785      0.00000
    214      10.0141      0.00000
    215      10.0376      0.00000
    216      10.0748      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0525      2.00000
      2     -22.0332      2.00000
      3     -21.9569      2.00000
      4     -21.9546      2.00000
      5     -21.9189      2.00000
      6     -21.9148      2.00000
      7     -21.8370      2.00000
      8     -21.8328      2.00000
      9     -21.7496      2.00000
     10     -21.7457      2.00000
     11     -21.7423      2.00000
     12     -21.7265      2.00000
     13     -20.0371      2.00000
     14     -20.0335      2.00000
     15     -20.0325      2.00000
     16     -20.0325      2.00000
     17     -19.8267      2.00000
     18     -19.7973      2.00000
     19     -19.6725      2.00000
     20     -19.6674      2.00000
     21     -19.6580      2.00000
     22     -19.6546      2.00000
     23     -19.5178      2.00000
     24     -19.5172      2.00000
     25     -19.5026      2.00000
     26     -19.5000      2.00000
     27     -19.4839      2.00000
     28     -19.4628      2.00000
     29     -14.4804      2.00000
     30     -14.4799      2.00000
     31     -14.4765      2.00000
     32     -14.4761      2.00000
     33      -9.8572      2.00000
     34      -9.8089      2.00000
     35      -9.7869      2.00000
     36      -9.7243      2.00000
     37      -9.6971      2.00000
     38      -9.6577      2.00000
     39      -9.5952      2.00000
     40      -9.5503      2.00000
     41      -9.4483      2.00000
     42      -9.3180      2.00000
     43      -9.2751      2.00000
     44      -9.2339      2.00000
     45      -8.7172      2.00000
     46      -8.7080      2.00000
     47      -8.5921      2.00000
     48      -8.5895      2.00000
     49      -8.4513      2.00000
     50      -8.4461      2.00000
     51      -8.2825      2.00000
     52      -8.2700      2.00000
     53      -8.2318      2.00000
     54      -8.2020      2.00000
     55      -8.0551      2.00000
     56      -7.9529      2.00000
     57      -7.5771      2.00000
     58      -7.5456      2.00000
     59      -7.5124      2.00000
     60      -7.4907      2.00000
     61      -7.4207      2.00000
     62      -7.3908      2.00000
     63      -7.3566      2.00000
     64      -7.3407      2.00000
     65      -7.1349      2.00000
     66      -7.1340      2.00000
     67      -7.1101      2.00000
     68      -7.0764      2.00000
     69      -6.7431      2.00000
     70      -6.6990      2.00000
     71      -6.6880      2.00000
     72      -6.6354      2.00000
     73      -6.6187      2.00000
     74      -6.6055      2.00000
     75      -6.5063      2.00000
     76      -6.4959      2.00000
     77      -6.3337      2.00000
     78      -6.3250      2.00000
     79      -6.2504      2.00000
     80      -6.2446      2.00000
     81      -6.0134      2.00000
     82      -5.9319      2.00000
     83      -5.8004      2.00000
     84      -5.7660      2.00000
     85      -5.6657      2.00000
     86      -5.6160      2.00000
     87      -5.5979      2.00000
     88      -5.5751      2.00000
     89      -5.5376      2.00000
     90      -5.4904      2.00000
     91      -5.4297      2.00000
     92      -5.3885      2.00000
     93      -5.2228      2.00000
     94      -5.2078      2.00000
     95      -5.1109      2.00000
     96      -5.1060      2.00000
     97      -4.9017      2.00000
     98      -4.8796      2.00000
     99      -4.8208      2.00000
    100      -4.7762      2.00000
    101      -4.7265      2.00000
    102      -4.7173      2.00000
    103      -4.6654      2.00000
    104      -4.6191      2.00000
    105      -4.6046      2.00000
    106      -4.5688      2.00000
    107      -4.5392      2.00000
    108      -4.5051      2.00000
    109      -4.3218      2.00000
    110      -4.2992      2.00000
    111      -4.2645      2.00000
    112      -4.2616      2.00000
    113      -4.2203      2.00000
    114      -4.1202      2.00000
    115      -4.1177      2.00000
    116      -4.0645      2.00000
    117      -3.5226      2.00000
    118      -3.2458      2.00000
    119      -3.0998      2.00000
    120      -3.0256      2.00000
    121      -2.6519      2.00000
    122      -2.6425      2.00000
    123      -2.5786      2.00000
    124      -2.5707      2.00000
    125      -2.4788      2.00000
    126      -2.4560      2.00000
    127      -2.4426      2.00000
    128      -2.3387      2.00000
    129      -2.3350      2.00000
    130      -2.2965      2.00000
    131      -2.2890      2.00000
    132      -2.2365      2.00000
    133      -2.2229      2.00000
    134      -2.2059      2.00000
    135      -2.1531      2.00000
    136      -2.1390      2.00000
    137      -2.0528      2.00000
    138      -2.0476      2.00000
    139      -1.9841      2.00000
    140      -1.9586      2.00000
    141      -1.8774      2.00000
    142      -1.8553      2.00000
    143      -1.8136      2.00000
    144      -1.7646      2.00000
    145      -1.5237      2.00000
    146      -1.4908      2.00000
    147      -1.3229      2.00000
    148      -1.3198      2.00000
    149      -1.2307      2.00000
    150      -1.1884      2.00000
    151      -1.1089      2.00000
    152      -1.0767      2.00001
    153      -1.0548      2.00006
    154      -0.9475      2.01004
    155      -0.9114      2.03080
    156      -0.8699      2.06621
    157       3.4930      0.00000
    158       3.5172      0.00000
    159       3.6544      0.00000
    160       3.7014      0.00000
    161       3.7408      0.00000
    162       3.7863      0.00000
    163       3.8470      0.00000
    164       3.8820      0.00000
    165       4.1347      0.00000
    166       4.1426      0.00000
    167       4.2212      0.00000
    168       4.2968      0.00000
    169       4.8195      0.00000
    170       5.2568      0.00000
    171       5.5043      0.00000
    172       5.7007      0.00000
    173       5.9396      0.00000
    174       6.0550      0.00000
    175       6.0747      0.00000
    176       6.2438      0.00000
    177       6.2449      0.00000
    178       6.3271      0.00000
    179       6.4917      0.00000
    180       6.6310      0.00000
    181       6.8834      0.00000
    182       6.9082      0.00000
    183       7.0627      0.00000
    184       7.1323      0.00000
    185       7.5884      0.00000
    186       7.6072      0.00000
    187       7.7344      0.00000
    188       7.8417      0.00000
    189       7.8562      0.00000
    190       7.9737      0.00000
    191       8.0202      0.00000
    192       8.0528      0.00000
    193       8.1512      0.00000
    194       8.1664      0.00000
    195       8.3004      0.00000
    196       8.4234      0.00000
    197       8.4669      0.00000
    198       8.5889      0.00000
    199       8.7270      0.00000
    200       8.8124      0.00000
    201       8.8178      0.00000
    202       8.9779      0.00000
    203       9.0988      0.00000
    204       9.1261      0.00000
    205       9.1684      0.00000
    206       9.3803      0.00000
    207       9.4608      0.00000
    208       9.5863      0.00000
    209       9.6598      0.00000
    210       9.7128      0.00000
    211       9.7994      0.00000
    212       9.8391      0.00000
    213       9.9030      0.00000
    214      10.0012      0.00000
    215      10.0360      0.00000
    216      10.1226      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0312      2.00000
      2     -22.0148      2.00000
      3     -21.9843      2.00000
      4     -21.9754      2.00000
      5     -21.8980      2.00000
      6     -21.8960      2.00000
      7     -21.8577      2.00000
      8     -21.8558      2.00000
      9     -21.7457      2.00000
     10     -21.7433      2.00000
     11     -21.7387      2.00000
     12     -21.7291      2.00000
     13     -20.0358      2.00000
     14     -20.0338      2.00000
     15     -20.0329      2.00000
     16     -20.0323      2.00000
     17     -19.7916      2.00000
     18     -19.7675      2.00000
     19     -19.7159      2.00000
     20     -19.7028      2.00000
     21     -19.6229      2.00000
     22     -19.6209      2.00000
     23     -19.5576      2.00000
     24     -19.5526      2.00000
     25     -19.4985      2.00000
     26     -19.4965      2.00000
     27     -19.4698      2.00000
     28     -19.4609      2.00000
     29     -14.4794      2.00000
     30     -14.4787      2.00000
     31     -14.4774      2.00000
     32     -14.4768      2.00000
     33      -9.8476      2.00000
     34      -9.8196      2.00000
     35      -9.7683      2.00000
     36      -9.7342      2.00000
     37      -9.6602      2.00000
     38      -9.6454      2.00000
     39      -9.6075      2.00000
     40      -9.5826      2.00000
     41      -9.4122      2.00000
     42      -9.3275      2.00000
     43      -9.2938      2.00000
     44      -9.2500      2.00000
     45      -8.7269      2.00000
     46      -8.7164      2.00000
     47      -8.5989      2.00000
     48      -8.5912      2.00000
     49      -8.4190      2.00000
     50      -8.3754      2.00000
     51      -8.3148      2.00000
     52      -8.2923      2.00000
     53      -8.2288      2.00000
     54      -8.1514      2.00000
     55      -8.1228      2.00000
     56      -8.0025      2.00000
     57      -7.5639      2.00000
     58      -7.5364      2.00000
     59      -7.5128      2.00000
     60      -7.4944      2.00000
     61      -7.4027      2.00000
     62      -7.3869      2.00000
     63      -7.3668      2.00000
     64      -7.3478      2.00000
     65      -7.1305      2.00000
     66      -7.1239      2.00000
     67      -7.1091      2.00000
     68      -7.0869      2.00000
     69      -6.7706      2.00000
     70      -6.7037      2.00000
     71      -6.7000      2.00000
     72      -6.6675      2.00000
     73      -6.5915      2.00000
     74      -6.5708      2.00000
     75      -6.4993      2.00000
     76      -6.4438      2.00000
     77      -6.3475      2.00000
     78      -6.3302      2.00000
     79      -6.2698      2.00000
     80      -6.2253      2.00000
     81      -6.0001      2.00000
     82      -5.9390      2.00000
     83      -5.8300      2.00000
     84      -5.7943      2.00000
     85      -5.6585      2.00000
     86      -5.6295      2.00000
     87      -5.5986      2.00000
     88      -5.5644      2.00000
     89      -5.5293      2.00000
     90      -5.5107      2.00000
     91      -5.4389      2.00000
     92      -5.3835      2.00000
     93      -5.2366      2.00000
     94      -5.1765      2.00000
     95      -5.1277      2.00000
     96      -5.1114      2.00000
     97      -4.9311      2.00000
     98      -4.8780      2.00000
     99      -4.8266      2.00000
    100      -4.7907      2.00000
    101      -4.7522      2.00000
    102      -4.7234      2.00000
    103      -4.6802      2.00000
    104      -4.6698      2.00000
    105      -4.6378      2.00000
    106      -4.5687      2.00000
    107      -4.5178      2.00000
    108      -4.4832      2.00000
    109      -4.3260      2.00000
    110      -4.3083      2.00000
    111      -4.3004      2.00000
    112      -4.2774      2.00000
    113      -4.1705      2.00000
    114      -4.0976      2.00000
    115      -4.0708      2.00000
    116      -3.9447      2.00000
    117      -3.3676      2.00000
    118      -3.1627      2.00000
    119      -2.9732      2.00000
    120      -2.9144      2.00000
    121      -2.8375      2.00000
    122      -2.8006      2.00000
    123      -2.6580      2.00000
    124      -2.5737      2.00000
    125      -2.5105      2.00000
    126      -2.4549      2.00000
    127      -2.3971      2.00000
    128      -2.3675      2.00000
    129      -2.3332      2.00000
    130      -2.3090      2.00000
    131      -2.2758      2.00000
    132      -2.2470      2.00000
    133      -2.2103      2.00000
    134      -2.1502      2.00000
    135      -2.1165      2.00000
    136      -2.0846      2.00000
    137      -2.0477      2.00000
    138      -2.0283      2.00000
    139      -1.9995      2.00000
    140      -1.9693      2.00000
    141      -1.9010      2.00000
    142      -1.8402      2.00000
    143      -1.7944      2.00000
    144      -1.7801      2.00000
    145      -1.5286      2.00000
    146      -1.4923      2.00000
    147      -1.3971      2.00000
    148      -1.3339      2.00000
    149      -1.2813      2.00000
    150      -1.2184      2.00000
    151      -1.1824      2.00000
    152      -1.1543      2.00000
    153      -1.0012      2.00103
    154      -0.9411      2.01255
    155      -0.8834      2.05571
    156      -0.8327      2.04769
    157       3.5379      0.00000
    158       3.5815      0.00000
    159       3.6420      0.00000
    160       3.7034      0.00000
    161       3.7628      0.00000
    162       3.8066      0.00000
    163       3.8372      0.00000
    164       3.8728      0.00000
    165       4.0654      0.00000
    166       4.1455      0.00000
    167       4.1898      0.00000
    168       4.2576      0.00000
    169       4.9790      0.00000
    170       5.3499      0.00000
    171       5.4148      0.00000
    172       5.6436      0.00000
    173       5.7627      0.00000
    174       5.9100      0.00000
    175       5.9679      0.00000
    176       6.0826      0.00000
    177       6.2605      0.00000
    178       6.3113      0.00000
    179       6.3830      0.00000
    180       6.5221      0.00000
    181       6.9864      0.00000
    182       7.0392      0.00000
    183       7.1940      0.00000
    184       7.2723      0.00000
    185       7.5806      0.00000
    186       7.6850      0.00000
    187       7.7791      0.00000
    188       7.8737      0.00000
    189       7.9633      0.00000
    190       7.9997      0.00000
    191       8.0626      0.00000
    192       8.1481      0.00000
    193       8.2642      0.00000
    194       8.2886      0.00000
    195       8.3546      0.00000
    196       8.4041      0.00000
    197       8.5238      0.00000
    198       8.5814      0.00000
    199       8.7403      0.00000
    200       8.8639      0.00000
    201       8.9661      0.00000
    202       9.0325      0.00000
    203       9.0852      0.00000
    204       9.1788      0.00000
    205       9.2167      0.00000
    206       9.3270      0.00000
    207       9.4256      0.00000
    208       9.4847      0.00000
    209       9.5785      0.00000
    210       9.6582      0.00000
    211       9.7252      0.00000
    212       9.8065      0.00000
    213       9.8878      0.00000
    214       9.9459      0.00000
    215      10.0157      0.00000
    216      10.0521      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.975 -15.852   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.852  19.392  -0.128  -0.047  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.521  -0.017  -0.070  11.638   0.022   0.093
  0.037  -0.047  -0.017  -9.419  -0.029   0.022  11.502   0.040
  0.031  -0.039  -0.070  -0.029  -9.415   0.093   0.040  11.497
 -0.127   0.162  11.638   0.022   0.093 -14.117  -0.029  -0.126
 -0.046   0.059   0.022  11.502   0.040  -0.029 -13.935  -0.054
 -0.039   0.049   0.093   0.040  11.497  -0.126  -0.054 -13.927
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.139  -0.161  -0.185  -0.062  -0.069
  0.471   0.155  -0.367  -0.128  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.463   0.165   0.184   0.433   0.059   0.121
 -0.139  -0.128   0.165   2.024  -0.016   0.059   0.216   0.028
 -0.161  -0.124   0.184  -0.016   2.196   0.121   0.028   0.253
 -0.185  -0.096   0.433   0.059   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.059   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.253   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.560   0.000   5.132
  2        1.572   3.560   0.000   5.132
  3        1.572   3.560   0.000   5.132
  4        1.572   3.560   0.000   5.132
  5        1.570   3.553   0.000   5.123
  6        1.570   3.554   0.000   5.124
  7        1.570   3.554   0.000   5.124
  8        1.570   3.554   0.000   5.124
  9        1.572   3.560   0.000   5.132
 10        1.572   3.560   0.000   5.131
 11        1.572   3.559   0.000   5.131
 12        1.572   3.559   0.000   5.131
 13        1.570   3.555   0.000   5.126
 14        1.570   3.555   0.000   5.126
 15        1.570   3.555   0.000   5.126
 16        1.570   3.555   0.000   5.125
 17        1.570   3.552   0.000   5.122
 18        1.570   3.552   0.000   5.122
 19        1.570   3.552   0.000   5.121
 20        1.570   3.552   0.000   5.121
 21        1.570   3.553   0.000   5.123
 22        1.570   3.552   0.000   5.122
 23        1.570   3.552   0.000   5.122
 24        1.570   3.552   0.000   5.122
 25        0.874   1.704   0.000   2.578
 26        0.874   1.704   0.000   2.578
 27        0.874   1.704   0.000   2.578
 28        0.874   1.704   0.000   2.578
 29        0.873   1.702   0.000   2.575
 30        0.873   1.702   0.000   2.575
 31        0.873   1.702   0.000   2.575
 32        0.873   1.702   0.000   2.575
 33        0.870   1.689   0.000   2.559
 34        0.870   1.689   0.000   2.559
 35        0.870   1.689   0.000   2.559
 36        0.870   1.689   0.000   2.559
 37        0.627   0.044   0.000   0.671
 38        0.627   0.044   0.000   0.671
 39        0.627   0.044   0.000   0.671
 40        0.627   0.044   0.000   0.671
 41        0.623   0.043   0.000   0.667
 42        0.623   0.043   0.000   0.667
 43        0.623   0.043   0.000   0.667
 44        0.623   0.043   0.000   0.667
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.572   0.082   0.000   0.654
 50        0.572   0.082   0.000   0.654
 51        0.572   0.082   0.000   0.654
 52        0.572   0.082   0.000   0.654
 53        0.579   0.081   0.000   0.660
 54        0.579   0.081   0.000   0.660
 55        0.579   0.081   0.000   0.660
 56        0.579   0.081   0.000   0.660
 57        0.580   0.078   0.000   0.658
 58        0.580   0.078   0.000   0.658
 59        0.580   0.078   0.000   0.658
 60        0.580   0.078   0.000   0.658
 61        0.619   0.081   0.000   0.699
 62        0.619   0.081   0.000   0.700
 63        0.619   0.081   0.000   0.700
 64        0.619   0.081   0.000   0.699
 65        0.614   0.082   0.000   0.695
 66        0.614   0.082   0.000   0.695
 67        0.614   0.082   0.000   0.695
 68        0.614   0.082   0.000   0.695
 69        1.216   2.750   0.000   3.966
 70        1.216   2.750   0.000   3.966
 71        1.216   2.750   0.000   3.966
 72        1.216   2.750   0.000   3.966
 73        1.232   2.642   0.000   3.874
 74        1.232   2.643   0.000   3.875
 75        1.232   2.643   0.000   3.875
 76        1.232   2.643   0.000   3.874
 77        0.376   0.387   9.913  10.676
 78        0.376   0.387   9.913  10.676
 79        0.376   0.387   9.913  10.676
 80        0.376   0.387   9.913  10.676
------------------------------------------------
tot       78.827 130.965  39.651 249.443

    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    1.19: real time    1.19
    STRESS:  cpu time    2.16: real time    2.17
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   640.39081   640.39081   640.39081
  Ewald   -3803.42598 -2955.55581 -3831.62396     0.00001    -0.00012    -0.00021
  Hartree  3217.50005  3670.62117  3259.58609    -0.00000    -0.00002    -0.00003
  E(xc)   -1436.42778 -1434.04229 -1435.86695    -0.00000     0.00000    -0.00000
  Local   -3242.95532 -4516.91640 -3277.57561    -0.00000     0.00008     0.00018
  n-local  -947.05177  -977.97049  -963.74341     0.00224     0.01269     0.00869
  augment   313.53924   319.23945   317.69106    -0.00000     0.00000    -0.00000
  Kinetic  5257.13749  5251.42091  5283.83725    -0.02055    -0.04553    -0.02942
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.29326    -2.81266    -7.30473     0.00000     0.00000     0.00000
  in kB      -2.69137    -5.85337   -15.20173     0.00000     0.00000     0.00000
  external pressure =       -7.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      769.88
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.536677927     0.000000000  0.000000000  0.086680066

  length of vectors
     8.722673782  7.650523916 11.536677927     0.114643746  0.130710002  0.086680066


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.992E+02 -.914E+02 -.115E+03   -.873E+02 0.131E+03 0.130E+03   -.118E+02 -.398E+02 -.147E+02   -.113E-02 -.666E-03 0.750E-03
   -.992E+02 0.914E+02 -.115E+03   0.873E+02 -.131E+03 0.130E+03   0.118E+02 0.398E+02 -.147E+02   0.113E-02 0.666E-03 0.750E-03
   0.992E+02 0.914E+02 -.115E+03   -.873E+02 -.131E+03 0.130E+03   -.118E+02 0.398E+02 -.147E+02   -.113E-02 0.666E-03 0.750E-03
   -.992E+02 -.914E+02 -.115E+03   0.873E+02 0.131E+03 0.130E+03   0.118E+02 -.398E+02 -.147E+02   0.113E-02 -.666E-03 0.750E-03
   0.840E+02 -.980E+02 -.106E+03   -.123E+03 0.906E+02 0.118E+03   0.391E+02 0.740E+01 -.119E+02   -.926E-03 0.246E-03 0.140E-02
   -.840E+02 0.980E+02 -.106E+03   0.123E+03 -.906E+02 0.118E+03   -.391E+02 -.740E+01 -.119E+02   0.926E-03 -.246E-03 0.140E-02
   0.840E+02 0.980E+02 -.106E+03   -.123E+03 -.906E+02 0.118E+03   0.391E+02 -.740E+01 -.119E+02   -.926E-03 -.246E-03 0.140E-02
   -.840E+02 -.980E+02 -.106E+03   0.123E+03 0.906E+02 0.118E+03   -.391E+02 0.740E+01 -.119E+02   0.926E-03 0.246E-03 0.140E-02
   -.759E+02 -.881E+02 0.126E+03   0.112E+03 0.762E+02 -.146E+03   -.363E+02 0.120E+02 0.197E+02   0.286E-03 0.412E-03 -.152E-02
   0.759E+02 0.881E+02 0.126E+03   -.112E+03 -.762E+02 -.146E+03   0.363E+02 -.120E+02 0.197E+02   -.286E-03 -.412E-03 -.152E-02
   -.759E+02 0.881E+02 0.126E+03   0.112E+03 -.762E+02 -.146E+03   -.363E+02 -.120E+02 0.197E+02   0.286E-03 -.412E-03 -.152E-02
   0.759E+02 -.881E+02 0.126E+03   -.112E+03 0.762E+02 -.146E+03   0.363E+02 0.120E+02 0.197E+02   -.286E-03 0.412E-03 -.152E-02
   -.637E+02 -.754E+02 0.129E+03   0.469E+02 0.108E+03 -.148E+03   0.168E+02 -.326E+02 0.196E+02   0.970E-03 0.373E-04 -.917E-03
   0.637E+02 0.754E+02 0.129E+03   -.469E+02 -.108E+03 -.148E+03   -.168E+02 0.326E+02 0.196E+02   -.970E-03 -.373E-04 -.917E-03
   -.637E+02 0.754E+02 0.129E+03   0.469E+02 -.108E+03 -.148E+03   0.168E+02 0.326E+02 0.196E+02   0.970E-03 -.373E-04 -.917E-03
   0.637E+02 -.754E+02 0.129E+03   -.469E+02 0.108E+03 -.148E+03   -.168E+02 -.326E+02 0.196E+02   -.970E-03 0.373E-04 -.917E-03
   -.804E+02 -.157E+03 -.551E+01   0.896E+02 0.179E+03 -.276E+02   -.921E+01 -.224E+02 0.335E+02   -.289E-03 0.340E-03 0.291E-03
   0.804E+02 0.157E+03 -.551E+01   -.896E+02 -.179E+03 -.276E+02   0.921E+01 0.224E+02 0.335E+02   0.289E-03 -.340E-03 0.291E-03
   -.804E+02 0.157E+03 -.551E+01   0.896E+02 -.179E+03 -.276E+02   -.921E+01 0.224E+02 0.335E+02   -.289E-03 -.340E-03 0.291E-03
   0.804E+02 -.157E+03 -.551E+01   -.896E+02 0.179E+03 -.276E+02   0.921E+01 -.224E+02 0.335E+02   0.289E-03 0.340E-03 0.291E-03
   0.939E+01 -.158E+03 0.500E+01   -.190E+02 0.182E+03 0.284E+02   0.974E+01 -.240E+02 -.338E+02   0.146E-04 0.669E-03 0.123E-03
   -.939E+01 0.158E+03 0.500E+01   0.190E+02 -.182E+03 0.284E+02   -.974E+01 0.240E+02 -.338E+02   -.146E-04 -.669E-03 0.123E-03
   0.939E+01 0.158E+03 0.501E+01   -.190E+02 -.182E+03 0.284E+02   0.974E+01 0.240E+02 -.338E+02   0.146E-04 -.669E-03 0.123E-03
   -.939E+01 -.158E+03 0.500E+01   0.190E+02 0.182E+03 0.284E+02   -.974E+01 -.240E+02 -.338E+02   -.146E-04 0.669E-03 0.123E-03
   -.588E+02 0.811E+02 0.414E+02   0.632E+02 -.860E+02 -.454E+02   -.438E+01 0.492E+01 0.397E+01   -.493E-03 -.196E-03 0.572E-03
   0.588E+02 -.811E+02 0.414E+02   -.632E+02 0.860E+02 -.454E+02   0.438E+01 -.492E+01 0.397E+01   0.493E-03 0.196E-03 0.572E-03
   -.588E+02 -.811E+02 0.414E+02   0.632E+02 0.860E+02 -.454E+02   -.438E+01 -.492E+01 0.397E+01   -.493E-03 0.196E-03 0.572E-03
   0.588E+02 0.811E+02 0.414E+02   -.632E+02 -.860E+02 -.454E+02   0.438E+01 0.492E+01 0.397E+01   0.493E-03 -.196E-03 0.572E-03
   0.424E+02 0.387E+02 -.928E+02   -.454E+02 -.421E+02 0.992E+02   0.299E+01 0.341E+01 -.638E+01   -.223E-04 0.578E-03 -.484E-03
   -.424E+02 -.387E+02 -.928E+02   0.454E+02 0.421E+02 0.992E+02   -.299E+01 -.341E+01 -.638E+01   0.223E-04 -.578E-03 -.484E-03
   0.424E+02 -.387E+02 -.928E+02   -.454E+02 0.421E+02 0.992E+02   0.299E+01 -.341E+01 -.638E+01   -.223E-04 -.578E-03 -.484E-03
   -.424E+02 0.387E+02 -.928E+02   0.454E+02 -.421E+02 0.992E+02   -.299E+01 0.341E+01 -.638E+01   0.223E-04 0.578E-03 -.484E-03
   -.265E+02 0.108E+03 -.460E+01   0.267E+02 -.116E+03 0.448E+01   -.288E+00 0.778E+01 0.153E+00   0.401E-04 -.437E-03 0.217E-03
   0.265E+02 -.108E+03 -.460E+01   -.267E+02 0.116E+03 0.448E+01   0.288E+00 -.778E+01 0.153E+00   -.401E-04 0.437E-03 0.217E-03
   -.265E+02 -.108E+03 -.460E+01   0.267E+02 0.116E+03 0.448E+01   -.288E+00 -.778E+01 0.153E+00   0.401E-04 0.437E-03 0.217E-03
   0.265E+02 0.108E+03 -.460E+01   -.267E+02 -.116E+03 0.448E+01   0.288E+00 0.778E+01 0.153E+00   -.401E-04 -.437E-03 0.217E-03
   -.326E+02 0.359E+02 0.226E+02   0.357E+02 -.395E+02 -.255E+02   -.313E+01 0.369E+01 0.292E+01   0.902E-04 -.121E-03 0.382E-04
   0.326E+02 -.359E+02 0.226E+02   -.357E+02 0.395E+02 -.255E+02   0.313E+01 -.369E+01 0.292E+01   -.902E-04 0.121E-03 0.382E-04
   -.326E+02 -.359E+02 0.226E+02   0.357E+02 0.395E+02 -.255E+02   -.313E+01 -.369E+01 0.292E+01   0.902E-04 0.121E-03 0.382E-04
   0.326E+02 0.359E+02 0.226E+02   -.357E+02 -.395E+02 -.255E+02   0.313E+01 0.369E+01 0.292E+01   -.902E-04 -.121E-03 0.382E-04
   0.199E+02 0.204E+02 -.457E+02   -.220E+02 -.228E+02 0.502E+02   0.218E+01 0.242E+01 -.461E+01   -.265E-04 0.300E-04 0.154E-04
   -.199E+02 -.204E+02 -.457E+02   0.220E+02 0.228E+02 0.502E+02   -.218E+01 -.242E+01 -.461E+01   0.265E-04 -.300E-04 0.154E-04
   0.199E+02 -.204E+02 -.457E+02   -.220E+02 0.228E+02 0.502E+02   0.218E+01 -.242E+01 -.461E+01   -.265E-04 -.300E-04 0.154E-04
   -.199E+02 0.204E+02 -.457E+02   0.220E+02 -.228E+02 0.502E+02   -.218E+01 0.242E+01 -.461E+01   0.265E-04 0.300E-04 0.154E-04
   -.699E+01 0.546E+02 -.713E+00   0.730E+01 -.603E+02 0.615E+00   -.312E+00 0.569E+01 0.960E-01   0.500E-04 -.280E-03 -.142E-04
   0.699E+01 -.546E+02 -.713E+00   -.730E+01 0.603E+02 0.615E+00   0.312E+00 -.569E+01 0.960E-01   -.500E-04 0.280E-03 -.142E-04
   -.699E+01 -.546E+02 -.713E+00   0.730E+01 0.603E+02 0.615E+00   -.312E+00 -.569E+01 0.960E-01   0.500E-04 0.280E-03 -.142E-04
   0.699E+01 0.546E+02 -.713E+00   -.730E+01 -.603E+02 0.615E+00   0.312E+00 0.569E+01 0.960E-01   -.500E-04 -.280E-03 -.142E-04
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.337E+02 -.260E+02   -.507E+00 -.590E+01 0.258E+01   -.181E-03 -.381E-03 0.881E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.337E+02 -.260E+02   0.507E+00 0.590E+01 0.258E+01   0.181E-03 0.381E-03 0.881E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.337E+02 -.260E+02   -.507E+00 0.590E+01 0.258E+01   -.181E-03 0.381E-03 0.881E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.337E+02 -.260E+02   0.507E+00 -.590E+01 0.258E+01   0.181E-03 -.381E-03 0.881E-04
   0.358E+01 0.242E+02 0.302E+02   -.288E+01 -.287E+02 -.348E+02   -.717E+00 0.456E+01 0.475E+01   -.195E-03 0.320E-04 0.187E-03
   -.358E+01 -.242E+02 0.302E+02   0.288E+01 0.287E+02 -.348E+02   0.717E+00 -.456E+01 0.475E+01   0.195E-03 -.320E-04 0.187E-03
   0.358E+01 -.242E+02 0.302E+02   -.288E+01 0.287E+02 -.348E+02   -.717E+00 -.456E+01 0.475E+01   -.195E-03 -.320E-04 0.187E-03
   -.358E+01 0.242E+02 0.302E+02   0.288E+01 -.287E+02 -.348E+02   0.717E+00 0.456E+01 0.475E+01   0.195E-03 0.320E-04 0.187E-03
   -.389E+02 0.979E+00 -.192E+02   0.434E+02 -.194E+01 0.236E+02   -.464E+01 0.979E+00 -.454E+01   -.234E-03 -.113E-03 -.123E-03
   0.389E+02 -.979E+00 -.192E+02   -.434E+02 0.194E+01 0.236E+02   0.464E+01 -.979E+00 -.454E+01   0.234E-03 0.113E-03 -.123E-03
   -.389E+02 -.979E+00 -.192E+02   0.434E+02 0.194E+01 0.236E+02   -.464E+01 -.979E+00 -.454E+01   -.234E-03 0.113E-03 -.123E-03
   0.389E+02 0.979E+00 -.192E+02   -.434E+02 -.194E+01 0.236E+02   0.464E+01 0.979E+00 -.454E+01   0.234E-03 -.113E-03 -.123E-03
   0.219E+02 -.365E+02 -.288E+02   -.227E+02 0.425E+02 0.322E+02   0.830E+00 -.610E+01 -.346E+01   0.109E-03 -.260E-03 -.949E-04
   -.219E+02 0.365E+02 -.288E+02   0.227E+02 -.425E+02 0.322E+02   -.830E+00 0.610E+01 -.346E+01   -.109E-03 0.260E-03 -.949E-04
   0.219E+02 0.365E+02 -.288E+02   -.227E+02 -.425E+02 0.322E+02   0.830E+00 0.610E+01 -.346E+01   0.109E-03 0.260E-03 -.949E-04
   -.219E+02 -.365E+02 -.288E+02   0.227E+02 0.425E+02 0.322E+02   -.830E+00 -.610E+01 -.346E+01   -.109E-03 -.260E-03 -.949E-04
   0.156E+02 0.320E+02 -.304E+02   -.151E+02 -.372E+02 0.349E+02   -.420E+00 0.520E+01 -.464E+01   0.171E-04 0.104E-03 -.260E-03
   -.156E+02 -.320E+02 -.304E+02   0.151E+02 0.372E+02 0.349E+02   0.420E+00 -.520E+01 -.464E+01   -.171E-04 -.104E-03 -.260E-03
   0.156E+02 -.320E+02 -.304E+02   -.151E+02 0.372E+02 0.349E+02   -.420E+00 -.520E+01 -.464E+01   0.171E-04 -.104E-03 -.260E-03
   -.156E+02 0.320E+02 -.304E+02   0.151E+02 -.372E+02 0.349E+02   0.420E+00 0.520E+01 -.464E+01   -.171E-04 0.104E-03 -.260E-03
   -.516E+02 0.127E+01 0.461E+02   0.566E+02 -.888E+00 -.490E+02   -.492E+01 -.474E+00 0.296E+01   -.150E-02 -.626E-03 -.305E-03
   0.516E+02 -.127E+01 0.461E+02   -.566E+02 0.888E+00 -.490E+02   0.492E+01 0.474E+00 0.296E+01   0.150E-02 0.626E-03 -.305E-03
   -.516E+02 -.127E+01 0.461E+02   0.566E+02 0.888E+00 -.490E+02   -.492E+01 0.474E+00 0.296E+01   -.150E-02 0.626E-03 -.305E-03
   0.516E+02 0.127E+01 0.461E+02   -.566E+02 -.888E+00 -.490E+02   0.492E+01 -.474E+00 0.296E+01   0.150E-02 -.626E-03 -.305E-03
   0.140E+03 0.204E+02 0.406E+01   -.167E+03 -.254E+02 -.196E+02   0.276E+02 0.497E+01 0.156E+02   0.673E-03 -.677E-03 -.814E-03
   -.140E+03 -.204E+02 0.406E+01   0.167E+03 0.254E+02 -.196E+02   -.276E+02 -.497E+01 0.156E+02   -.673E-03 0.677E-03 -.813E-03
   0.140E+03 -.204E+02 0.406E+01   -.167E+03 0.254E+02 -.196E+02   0.276E+02 -.497E+01 0.156E+02   0.673E-03 0.677E-03 -.814E-03
   -.140E+03 0.204E+02 0.406E+01   0.167E+03 -.254E+02 -.196E+02   -.276E+02 0.497E+01 0.156E+02   -.673E-03 -.677E-03 -.813E-03
   -.302E+02 0.546E+01 -.121E+01   0.296E+02 -.559E+01 0.109E+01   0.648E+00 0.130E+00 0.106E+00   0.739E-03 -.723E-03 -.260E-03
   0.302E+02 -.546E+01 -.121E+01   -.296E+02 0.559E+01 0.109E+01   -.648E+00 -.130E+00 0.106E+00   -.739E-03 0.723E-03 -.260E-03
   -.302E+02 -.546E+01 -.121E+01   0.296E+02 0.559E+01 0.109E+01   0.648E+00 -.130E+00 0.106E+00   0.739E-03 0.723E-03 -.260E-03
   0.302E+02 0.546E+01 -.121E+01   -.296E+02 -.559E+01 0.109E+01   -.648E+00 0.130E+00 0.106E+00   -.739E-03 -.723E-03 -.260E-03
 -----------------------------------------------------------------------------------------------
   0.100E-03 0.317E-02 -.881E+02   -.441E-12 0.322E-12 -.327E-12   -.711E-14 0.361E-14 0.879E+02   -.184E-08 0.282E-08 -.444E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.06832         0.008044     -0.030455     -0.029434
      5.85174      4.41008      7.83666        -0.008044      0.030455     -0.029434
      7.23227      0.58482      2.06832         0.008044      0.030455     -0.029434
      1.49040      7.06570      7.83666        -0.008044     -0.030455     -0.029434
      1.17849      1.78907      2.05248         0.014958     -0.008111     -0.015776
      7.54419      5.86146      7.82081        -0.014958      0.008111     -0.015776
      5.53982      2.03619      2.05248         0.014958      0.008111     -0.015776
      3.18285      5.61433      7.82081        -0.014958     -0.008111     -0.015776
      3.88750      5.58035      0.48265        -0.059399     -0.012555      0.067724
      4.83517      2.07017      6.25098         0.059399      0.012555      0.067724
      8.24884      5.89543      0.48265        -0.059399      0.012555      0.067724
      0.47384      1.75509      6.25098         0.059399     -0.012555      0.067724
      2.19921      7.04183      0.44716         0.014254     -0.062741      0.062947
      6.52346      0.60869      6.21550        -0.014254      0.062741      0.062947
      6.56055      4.43396      0.44716         0.014254      0.062741      0.062947
      2.16213      3.21657      6.21550        -0.014254     -0.062741      0.062947
      4.95944      4.93485      3.08327        -0.098108     -0.156004      0.370361
      3.76324      2.71567      8.85161         0.098108      0.156004      0.370361
      0.59810      6.54093      3.08327        -0.098108      0.156004      0.370361
      8.12457      1.10959      8.85161         0.098108     -0.156004      0.370361
      4.40000      4.87738      5.26011         0.114946     -0.162139     -0.389441
      4.32268      2.77314     11.02845        -0.114946      0.162139     -0.389441
      0.03866      6.59841      5.26011         0.114946      0.162139     -0.389441
      8.68401      1.05212     11.02845        -0.114946     -0.162139     -0.389441
      2.37244      2.12406      1.75248         0.024553     -0.018652     -0.026838
      6.35023      5.52646      7.52082        -0.024553      0.018652     -0.026838
      6.73378      1.70120      1.75248         0.024553      0.018652     -0.026838
      1.98889      5.94933      7.52082        -0.024553     -0.018652     -0.026838
      2.81168      6.04831      0.95869        -0.018711     -0.011767      0.032121
      5.91099      1.60222      6.72703         0.018711      0.011767      0.032121
      7.17302      5.42748      0.95869        -0.018711      0.011767      0.032121
      1.54966      2.22304      6.72703         0.018711     -0.011767      0.032121
      4.70718      4.30298      4.16752        -0.021460      0.301063      0.033846
      4.01549      3.34754      9.93586         0.021460     -0.301063      0.033846
      0.34584      7.17281      4.16752        -0.021460     -0.301063      0.033846
      8.37683      0.47772      9.93586         0.021460      0.301063      0.033846
      2.98832      1.39735      1.17945        -0.038984      0.045871      0.033687
      5.73435      6.25318      6.94779         0.038984     -0.045871      0.033687
      7.34966      2.42791      1.17945        -0.038984     -0.045871      0.033687
      1.37301      5.22261      6.94779         0.038984      0.045871      0.033687
      2.37727      5.57205      1.86705         0.065186      0.074925     -0.136800
      6.34540      2.07847      7.63539        -0.065186     -0.074925     -0.136800
      6.73861      5.90374      1.86705         0.065186     -0.074925     -0.136800
      1.98406      1.74679      7.63539        -0.065186      0.074925     -0.136800
      4.76269      3.19589      4.14522        -0.001343      0.012304     -0.000330
      3.95998      4.45464      9.91356         0.001343     -0.012304     -0.000330
      0.40136      0.62937      4.14522        -0.001343     -0.012304     -0.000330
      8.32132      7.02115      9.91356         0.001343      0.012304     -0.000330
      0.71609      4.85159      3.48898        -0.009498     -0.007523      0.041105
      8.00658      2.79893      9.25731         0.009498      0.007523      0.041105
      5.07743      6.62420      3.48898        -0.009498      0.007523      0.041105
      3.64524      1.02633      9.25731         0.009498     -0.007523      0.041105
      0.74117      3.15247      3.15422        -0.016105      0.070858      0.126136
      7.98150      4.49805      8.92256         0.016105     -0.070858      0.126136
      5.10251      0.67279      3.15422        -0.016105     -0.070858      0.126136
      3.62016      6.97773      8.92256         0.016105      0.070858      0.126136
      1.38574      3.72703      4.63908        -0.066916      0.017413     -0.125227
      7.33694      3.92350     10.40742         0.066916     -0.017413     -0.125227
      5.74708      0.09823      4.63908        -0.066916     -0.017413     -0.125227
      2.97560      7.55229     10.40742         0.066916      0.017413     -0.125227
      7.95018      4.68042      5.03495         0.033888     -0.044435     -0.062737
      0.77249      2.97011     10.80329        -0.033888      0.044435     -0.062737
      3.58884      6.79537      5.03495         0.033888      0.044435     -0.062737
      5.13383      0.85515     10.80329        -0.033888     -0.044435     -0.062737
      8.13240      3.03149      5.21249         0.018897      0.086030     -0.111795
      0.59027      4.61903     10.98083        -0.018897     -0.086030     -0.111795
      3.77106      0.79377      5.21249         0.018897     -0.086030     -0.111795
      4.95161      6.85675     10.98083        -0.018897      0.086030     -0.111795
      0.63090      3.88174      3.91148         0.065543     -0.088889      0.048132
      8.09177      3.76879      9.67982        -0.065543      0.088889      0.048132
      4.99224      7.59405      3.91148         0.065543      0.088889      0.048132
      3.73043      0.05648      9.67982        -0.065543     -0.088889      0.048132
      8.04581      3.79255      4.51060        -0.007874     -0.043473      0.093403
      0.67686      3.85797     10.27893         0.007874      0.043473      0.093403
      3.68447      0.03271      4.51060        -0.007874      0.043473      0.093403
      5.03820      7.61781     10.27893         0.007874     -0.043473      0.093403
      4.72373      3.82033      1.27470        -0.009569      0.002342     -0.011083
      3.99894      3.83020      7.04303         0.009569     -0.002342     -0.011083
      0.36239      0.00493      1.27470        -0.009569     -0.002342     -0.011083
      8.36028      7.64559      7.04303         0.009569      0.002342     -0.011083
 -----------------------------------------------------------------------------------
    total drift:                                0.000100      0.003166     -0.162612


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.59769662 eV

  energy  without entropy=     -482.61494199  energy(sigma->0) =     -482.60344508

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.1578602E-01-0.158E-01
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.5092161E+02 0.509E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   3/ 66
  Displacement:        1/  2
  Total:               5/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4855081951
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.3649159731)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2v.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2v.

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000    -0.500000
    3    -1.000000   180.000000     1.000000     0.000000     0.000000    -0.500000    -0.500000    -0.500000
    4    -1.000000   180.000000     0.000000     1.000000     0.000000    -0.500000    -0.500000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      4.000000
  0.000000  0.333333  0.250000      4.000000
  0.333333  0.333333  0.250000      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021998      2.000000
  0.038215  0.000000  0.021998      4.000000
  0.000000  0.043570  0.021998      4.000000
  0.038215  0.043570  0.021998      8.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.34: real time    0.34
     LOOP+:  cpu time   23.11: real time   27.43


----------------------------------------- Iteration    7(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.84: real time    1.85
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.92: real time    1.92

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) :-0.5529782E+00  (-0.2066018E+01)
 number of electron     312.0018675 magnetization 
 augmentation part       51.2041491 magnetization 

 Broyden mixing:
  rms(total) = 0.53425E+00    rms(broyden)= 0.53389E+00
  rms(prec ) = 0.61806E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10647.80717699
  -Hartree energ DENC   =    -10196.64635276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1351.97097499
  PAW double counting   =     28006.06890438   -28766.82315651
  entropy T*S    EENTRO =         0.00221770
  eigenvalues    EBANDS =     -2463.18080302
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -483.15067426 eV

  energy without entropy =     -483.15289196  energy(sigma->0) =     -483.15141349


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    2.12: real time    2.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.19: real time    2.20

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.4779402E+00  (-0.1626151E+00)
 number of electron     312.0018738 magnetization 
 augmentation part       51.5738099 magnetization 

 Broyden mixing:
  rms(total) = 0.22389E+00    rms(broyden)= 0.22385E+00
  rms(prec ) = 0.25176E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3399
  1.3399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10647.80717699
  -Hartree energ DENC   =    -10137.31114892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1348.45930345
  PAW double counting   =     28107.39167194   -28863.97171128
  entropy T*S    EENTRO =         0.00870364
  eigenvalues    EBANDS =     -2522.70709382
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.67273404 eV

  energy without entropy =     -482.68143768  energy(sigma->0) =     -482.67563525


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    1.82: real time    1.83
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.88: real time    1.90

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.7311585E-01  (-0.2414425E-01)
 number of electron     312.0018730 magnetization 
 augmentation part       51.6466069 magnetization 

 Broyden mixing:
  rms(total) = 0.90950E-01    rms(broyden)= 0.90912E-01
  rms(prec ) = 0.10213E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4329
  1.1641  1.7018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10647.80717699
  -Hartree energ DENC   =    -10120.23620560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1347.43921499
  PAW double counting   =     28215.79279237   -28974.74561428
  entropy T*S    EENTRO =         0.01603185
  eigenvalues    EBANDS =     -2536.32337846
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.59961819 eV

  energy without entropy =     -482.61565004  energy(sigma->0) =     -482.60496214


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    2.12: real time    2.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.19: real time    2.20

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.1293285E-01  (-0.3618621E-02)
 number of electron     312.0018744 magnetization 
 augmentation part       51.6202880 magnetization 

 Broyden mixing:
  rms(total) = 0.37664E-01    rms(broyden)= 0.37651E-01
  rms(prec ) = 0.42047E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4009
  2.2072  0.9977  0.9977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10647.80717699
  -Hartree energ DENC   =    -10120.79265543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1347.52112470
  PAW double counting   =     28267.26219996   -29027.68245212
  entropy T*S    EENTRO =         0.01635948
  eigenvalues    EBANDS =     -2534.36880289
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58668534 eV

  energy without entropy =     -482.60304483  energy(sigma->0) =     -482.59213850


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    1.91: real time    1.91
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.97: real time    1.98

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) : 0.1790717E-02  (-0.7524394E-03)
 number of electron     312.0018745 magnetization 
 augmentation part       51.6246568 magnetization 

 Broyden mixing:
  rms(total) = 0.11340E-01    rms(broyden)= 0.11333E-01
  rms(prec ) = 0.12846E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3982
  2.3186  1.1894  1.1894  0.8954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10647.80717699
  -Hartree energ DENC   =    -10118.36890421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1347.38345161
  PAW double counting   =     28284.84088549   -29046.14857411
  entropy T*S    EENTRO =         0.01662531
  eigenvalues    EBANDS =     -2535.76591965
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58489463 eV

  energy without entropy =     -482.60151994  energy(sigma->0) =     -482.59043640


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    2.04: real time    2.04
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.10: real time    2.11

 eigenvalue-minimisations  :  2352
 total energy-change (2. order) : 0.2977814E-05  (-0.1316016E-03)
 number of electron     312.0018744 magnetization 
 augmentation part       51.6286267 magnetization 

 Broyden mixing:
  rms(total) = 0.61015E-02    rms(broyden)= 0.60970E-02
  rms(prec ) = 0.69656E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4136
  2.3356  1.7233  0.9809  1.0141  1.0141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10647.80717699
  -Hartree energ DENC   =    -10117.51341524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1347.34227063
  PAW double counting   =     28284.62109908   -29046.12251319
  entropy T*S    EENTRO =         0.01676114
  eigenvalues    EBANDS =     -2536.38663501
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58489165 eV

  energy without entropy =     -482.60165279  energy(sigma->0) =     -482.59047870


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   7)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    2.14: real time    2.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.20: real time    2.21

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.5277002E-06  (-0.2865971E-04)
 number of electron     312.0018745 magnetization 
 augmentation part       51.6247130 magnetization 

 Broyden mixing:
  rms(total) = 0.22274E-02    rms(broyden)= 0.22250E-02
  rms(prec ) = 0.25795E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4302
  2.3760  1.9440  1.3658  0.9603  0.9675  0.9675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10647.80717699
  -Hartree energ DENC   =    -10117.73387203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1347.36458308
  PAW double counting   =     28282.81851474   -29044.34822255
  entropy T*S    EENTRO =         0.01675197
  eigenvalues    EBANDS =     -2536.16018726
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58489112 eV

  energy without entropy =     -482.60164309  energy(sigma->0) =     -482.59047511


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   8)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    2.06: real time    2.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.12: real time    2.13

 eigenvalue-minimisations  :  2352
 total energy-change (2. order) :-0.1123721E-04  (-0.5943020E-05)
 number of electron     312.0018745 magnetization 
 augmentation part       51.6251012 magnetization 

 Broyden mixing:
  rms(total) = 0.86950E-03    rms(broyden)= 0.86930E-03
  rms(prec ) = 0.10445E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4332
  2.5360  2.2664  1.2788  1.0352  0.9441  0.9861  0.9861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10647.80717699
  -Hartree energ DENC   =    -10117.49406207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1347.35397162
  PAW double counting   =     28281.69530424   -29043.22914397
  entropy T*S    EENTRO =         0.01679183
  eigenvalues    EBANDS =     -2536.38530495
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58490236 eV

  energy without entropy =     -482.60169419  energy(sigma->0) =     -482.59049963


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   9)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    1.92: real time    1.92
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.98: real time    1.99

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) :-0.3386669E-05  (-0.1161458E-05)
 number of electron     312.0018745 magnetization 
 augmentation part       51.6254719 magnetization 

 Broyden mixing:
  rms(total) = 0.36596E-03    rms(broyden)= 0.36571E-03
  rms(prec ) = 0.45526E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4165
  2.5953  2.2873  1.2396  1.2396  1.0963  0.9323  0.9710  0.9710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10647.80717699
  -Hartree energ DENC   =    -10117.39385189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1347.34942160
  PAW double counting   =     28281.14957731   -29042.68741056
  entropy T*S    EENTRO =         0.01681435
  eigenvalues    EBANDS =     -2536.47699750
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58490574 eV

  energy without entropy =     -482.60172009  energy(sigma->0) =     -482.59051053


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  10)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    2.01: real time    2.01
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.05: real time    2.06

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.7614672E-06  (-0.1917566E-06)
 number of electron     312.0018745 magnetization 
 augmentation part       51.6254719 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       650.06926180
  Ewald energy   TEWEN  =    -10647.80717699
  -Hartree energ DENC   =    -10117.39069087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1347.34974179
  PAW double counting   =     28280.97042810   -29042.50901682
  entropy T*S    EENTRO =         0.01681757
  eigenvalues    EBANDS =     -2536.47972722
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.58490651 eV

  energy without entropy =     -482.60172408  energy(sigma->0) =     -482.59051236


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8162
   2-  1s   -505.8162
   3-  1s   -505.8162
   4-  1s   -505.8162
   5-  1s   -505.9723
   6-  1s   -505.9723
   7-  1s   -505.9723
   8-  1s   -505.9723
   9-  1s   -505.9777
  10-  1s   -505.9777
  11-  1s   -505.9777
  12-  1s   -505.9777
  13-  1s   -506.0938
  14-  1s   -506.0938
  15-  1s   -506.0938
  16-  1s   -506.0938
  17-  1s   -505.9195
  18-  1s   -505.9195
  19-  1s   -505.9195
  20-  1s   -505.9195
  21-  1s   -505.8648
  22-  1s   -505.8648
  23-  1s   -505.8648
  24-  1s   -505.8648
  25-  1s   -267.2022
  26-  1s   -267.2022
  27-  1s   -267.2023
  28-  1s   -267.2022
  29-  1s   -267.3082
  30-  1s   -267.3082
  31-  1s   -267.3082
  32-  1s   -267.3081
  33-  1s   -267.1928
  34-  1s   -267.1928
  35-  1s   -267.1928
  36-  1s   -267.1928
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.2459
  70-  1s   -378.2459
  71-  1s   -378.2459
  72-  1s   -378.2459
  73-  1s   -376.5646
  74-  1s   -376.5645
  75-  1s   -376.5646
  76-  1s   -376.5645
  77-  1s  -9518.4662  2s  -1151.9142  2p   -997.5640  3s   -123.5040  3p    -77.7018
     
  78-  1s  -9518.4662  2s  -1151.9142  2p   -997.5639  3s   -123.5040  3p    -77.7017
     
  79-  1s  -9518.4662  2s  -1151.9142  2p   -997.5640  3s   -123.5040  3p    -77.7017
     
  80-  1s  -9518.4662  2s  -1151.9142  2p   -997.5639  3s   -123.5040  3p    -77.7017
     

 E-fermi :  -0.6298     XC(G=0):  -8.7010     alpha+bet : -6.6341


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0712      2.00000
      2     -22.0096      2.00000
      3     -21.9375      2.00000
      4     -21.9252      2.00000
      5     -21.8965      2.00000
      6     -21.8935      2.00000
      7     -21.8915      2.00000
      8     -21.8694      2.00000
      9     -21.8128      2.00000
     10     -21.7814      2.00000
     11     -21.7528      2.00000
     12     -21.7467      2.00000
     13     -20.0402      2.00000
     14     -20.0328      2.00000
     15     -20.0301      2.00000
     16     -20.0298      2.00000
     17     -19.8353      2.00000
     18     -19.7744      2.00000
     19     -19.6386      2.00000
     20     -19.6317      2.00000
     21     -19.5835      2.00000
     22     -19.5809      2.00000
     23     -19.5733      2.00000
     24     -19.5723      2.00000
     25     -19.5175      2.00000
     26     -19.4689      2.00000
     27     -19.4307      2.00000
     28     -19.4290      2.00000
     29     -14.4552      2.00000
     30     -14.4542      2.00000
     31     -14.4477      2.00000
     32     -14.4467      2.00000
     33      -9.9266      2.00000
     34      -9.8698      2.00000
     35      -9.8496      2.00000
     36      -9.7941      2.00000
     37      -9.7210      2.00000
     38      -9.6492      2.00000
     39      -9.5735      2.00000
     40      -9.5674      2.00000
     41      -9.2432      2.00000
     42      -9.1168      2.00000
     43      -9.1003      2.00000
     44      -9.0060      2.00000
     45      -8.5879      2.00000
     46      -8.5861      2.00000
     47      -8.5774      2.00000
     48      -8.5579      2.00000
     49      -8.5111      2.00000
     50      -8.5024      2.00000
     51      -8.2416      2.00000
     52      -8.2290      2.00000
     53      -8.2116      2.00000
     54      -8.2086      2.00000
     55      -7.8421      2.00000
     56      -7.6215      2.00000
     57      -7.6057      2.00000
     58      -7.5833      2.00000
     59      -7.5584      2.00000
     60      -7.4111      2.00000
     61      -7.3943      2.00000
     62      -7.3849      2.00000
     63      -7.3693      2.00000
     64      -7.3413      2.00000
     65      -7.1143      2.00000
     66      -7.1023      2.00000
     67      -7.0919      2.00000
     68      -7.0100      2.00000
     69      -6.7779      2.00000
     70      -6.7394      2.00000
     71      -6.7261      2.00000
     72      -6.7127      2.00000
     73      -6.6260      2.00000
     74      -6.5393      2.00000
     75      -6.4771      2.00000
     76      -6.3794      2.00000
     77      -6.2378      2.00000
     78      -6.1744      2.00000
     79      -6.0955      2.00000
     80      -6.0581      2.00000
     81      -6.0392      2.00000
     82      -5.8907      2.00000
     83      -5.7590      2.00000
     84      -5.6987      2.00000
     85      -5.6635      2.00000
     86      -5.5877      2.00000
     87      -5.5565      2.00000
     88      -5.5268      2.00000
     89      -5.4730      2.00000
     90      -5.4178      2.00000
     91      -5.3868      2.00000
     92      -5.3730      2.00000
     93      -5.2909      2.00000
     94      -5.2172      2.00000
     95      -5.1349      2.00000
     96      -5.0524      2.00000
     97      -4.9386      2.00000
     98      -4.9086      2.00000
     99      -4.7782      2.00000
    100      -4.7190      2.00000
    101      -4.6977      2.00000
    102      -4.5768      2.00000
    103      -4.5311      2.00000
    104      -4.5208      2.00000
    105      -4.4625      2.00000
    106      -4.4253      2.00000
    107      -4.3808      2.00000
    108      -4.3592      2.00000
    109      -4.1982      2.00000
    110      -4.1811      2.00000
    111      -4.1427      2.00000
    112      -4.0799      2.00000
    113      -4.0491      2.00000
    114      -3.8331      2.00000
    115      -3.7316      2.00000
    116      -3.7033      2.00000
    117      -3.6916      2.00000
    118      -3.3180      2.00000
    119      -2.9553      2.00000
    120      -2.8109      2.00000
    121      -2.7785      2.00000
    122      -2.6856      2.00000
    123      -2.6459      2.00000
    124      -2.6226      2.00000
    125      -2.5501      2.00000
    126      -2.4724      2.00000
    127      -2.4382      2.00000
    128      -2.4033      2.00000
    129      -2.3259      2.00000
    130      -2.2879      2.00000
    131      -2.2557      2.00000
    132      -2.2548      2.00000
    133      -2.1602      2.00000
    134      -2.1336      2.00000
    135      -2.0655      2.00000
    136      -2.0458      2.00000
    137      -2.0393      2.00000
    138      -2.0215      2.00000
    139      -1.8373      2.00000
    140      -1.8295      2.00000
    141      -1.7882      2.00000
    142      -1.6093      2.00000
    143      -1.5949      2.00000
    144      -1.5926      2.00000
    145      -1.2986      2.00000
    146      -1.2605      2.00000
    147      -1.2572      2.00000
    148      -1.1938      2.00000
    149      -1.1909      2.00000
    150      -1.1710      2.00000
    151      -1.1118      2.00000
    152      -1.0156      2.00000
    153      -0.9814      2.00001
    154      -0.7453      2.06924
    155      -0.6968      1.89778
    156      -0.6474      1.29247
    157       3.6489      0.00000
    158       3.6890      0.00000
    159       3.7604      0.00000
    160       3.8223      0.00000
    161       3.8389      0.00000
    162       3.9665      0.00000
    163       4.0781      0.00000
    164       4.1283      0.00000
    165       4.2014      0.00000
    166       4.2094      0.00000
    167       4.2791      0.00000
    168       4.4665      0.00000
    169       4.7159      0.00000
    170       5.2032      0.00000
    171       5.7658      0.00000
    172       5.9318      0.00000
    173       6.1537      0.00000
    174       6.2278      0.00000
    175       6.4031      0.00000
    176       6.4794      0.00000
    177       6.6500      0.00000
    178       6.6870      0.00000
    179       6.8029      0.00000
    180       6.8342      0.00000
    181       6.9508      0.00000
    182       7.1959      0.00000
    183       7.2164      0.00000
    184       7.4842      0.00000
    185       7.5426      0.00000
    186       7.6924      0.00000
    187       7.8080      0.00000
    188       7.8095      0.00000
    189       7.9481      0.00000
    190       7.9927      0.00000
    191       8.0750      0.00000
    192       8.3124      0.00000
    193       8.3171      0.00000
    194       8.3526      0.00000
    195       8.3826      0.00000
    196       8.5313      0.00000
    197       8.6426      0.00000
    198       8.7886      0.00000
    199       8.8180      0.00000
    200       8.8434      0.00000
    201       9.0086      0.00000
    202       9.1877      0.00000
    203       9.3567      0.00000
    204       9.3610      0.00000
    205       9.3646      0.00000
    206       9.4581      0.00000
    207       9.5086      0.00000
    208       9.6698      0.00000
    209       9.8128      0.00000
    210       9.8403      0.00000
    211       9.8434      0.00000
    212      10.0134      0.00000
    213      10.0774      0.00000
    214      10.2478      0.00000
    215      10.2595      0.00000
    216      10.3034      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0457      2.00000
      2     -21.9890      2.00000
      3     -21.9855      2.00000
      4     -21.9453      2.00000
      5     -21.8943      2.00000
      6     -21.8928      2.00000
      7     -21.8731      2.00000
      8     -21.8669      2.00000
      9     -21.7991      2.00000
     10     -21.7750      2.00000
     11     -21.7692      2.00000
     12     -21.7576      2.00000
     13     -20.0374      2.00000
     14     -20.0327      2.00000
     15     -20.0319      2.00000
     16     -20.0303      2.00000
     17     -19.7935      2.00000
     18     -19.7398      2.00000
     19     -19.7016      2.00000
     20     -19.6701      2.00000
     21     -19.5680      2.00000
     22     -19.5680      2.00000
     23     -19.5666      2.00000
     24     -19.5604      2.00000
     25     -19.4992      2.00000
     26     -19.4653      2.00000
     27     -19.4543      2.00000
     28     -19.4456      2.00000
     29     -14.4533      2.00000
     30     -14.4521      2.00000
     31     -14.4495      2.00000
     32     -14.4484      2.00000
     33      -9.9102      2.00000
     34      -9.8795      2.00000
     35      -9.8251      2.00000
     36      -9.7981      2.00000
     37      -9.6970      2.00000
     38      -9.6343      2.00000
     39      -9.6196      2.00000
     40      -9.5942      2.00000
     41      -9.2105      2.00000
     42      -9.1488      2.00000
     43      -9.0231      2.00000
     44      -8.9898      2.00000
     45      -8.6018      2.00000
     46      -8.5906      2.00000
     47      -8.5776      2.00000
     48      -8.5658      2.00000
     49      -8.4690      2.00000
     50      -8.3983      2.00000
     51      -8.2884      2.00000
     52      -8.2400      2.00000
     53      -8.2242      2.00000
     54      -8.1737      2.00000
     55      -8.1058      2.00000
     56      -7.9484      2.00000
     57      -7.5690      2.00000
     58      -7.5152      2.00000
     59      -7.4576      2.00000
     60      -7.4109      2.00000
     61      -7.3960      2.00000
     62      -7.3779      2.00000
     63      -7.3640      2.00000
     64      -7.3559      2.00000
     65      -7.1041      2.00000
     66      -7.0932      2.00000
     67      -7.0426      2.00000
     68      -7.0188      2.00000
     69      -6.7706      2.00000
     70      -6.7130      2.00000
     71      -6.6560      2.00000
     72      -6.6124      2.00000
     73      -6.5744      2.00000
     74      -6.5472      2.00000
     75      -6.4021      2.00000
     76      -6.3768      2.00000
     77      -6.2791      2.00000
     78      -6.2228      2.00000
     79      -6.1962      2.00000
     80      -6.1159      2.00000
     81      -5.9662      2.00000
     82      -5.8328      2.00000
     83      -5.8259      2.00000
     84      -5.7041      2.00000
     85      -5.6765      2.00000
     86      -5.6047      2.00000
     87      -5.5700      2.00000
     88      -5.5329      2.00000
     89      -5.4845      2.00000
     90      -5.4635      2.00000
     91      -5.3989      2.00000
     92      -5.3899      2.00000
     93      -5.1866      2.00000
     94      -5.1489      2.00000
     95      -5.1413      2.00000
     96      -5.0641      2.00000
     97      -4.8144      2.00000
     98      -4.7574      2.00000
     99      -4.7388      2.00000
    100      -4.6336      2.00000
    101      -4.6267      2.00000
    102      -4.5733      2.00000
    103      -4.5690      2.00000
    104      -4.5114      2.00000
    105      -4.5072      2.00000
    106      -4.4550      2.00000
    107      -4.4403      2.00000
    108      -4.3793      2.00000
    109      -4.1889      2.00000
    110      -4.1672      2.00000
    111      -4.1001      2.00000
    112      -4.0859      2.00000
    113      -4.0524      2.00000
    114      -3.9850      2.00000
    115      -3.9633      2.00000
    116      -3.9159      2.00000
    117      -3.5978      2.00000
    118      -3.2574      2.00000
    119      -3.2392      2.00000
    120      -3.0776      2.00000
    121      -2.6136      2.00000
    122      -2.6084      2.00000
    123      -2.5620      2.00000
    124      -2.5078      2.00000
    125      -2.4392      2.00000
    126      -2.3955      2.00000
    127      -2.3590      2.00000
    128      -2.3572      2.00000
    129      -2.2793      2.00000
    130      -2.2326      2.00000
    131      -2.2070      2.00000
    132      -2.1635      2.00000
    133      -2.1633      2.00000
    134      -2.1256      2.00000
    135      -2.1025      2.00000
    136      -2.0777      2.00000
    137      -2.0377      2.00000
    138      -1.9708      2.00000
    139      -1.9382      2.00000
    140      -1.8228      2.00000
    141      -1.8157      2.00000
    142      -1.6805      2.00000
    143      -1.6283      2.00000
    144      -1.6173      2.00000
    145      -1.3164      2.00000
    146      -1.2519      2.00000
    147      -1.2391      2.00000
    148      -1.2247      2.00000
    149      -1.1362      2.00000
    150      -1.1350      2.00000
    151      -1.0473      2.00000
    152      -0.9782      2.00001
    153      -0.9455      2.00008
    154      -0.8558      2.00633
    155      -0.7836      2.05184
    156      -0.7717      2.06217
    157       3.6616      0.00000
    158       3.7380      0.00000
    159       3.8066      0.00000
    160       3.8718      0.00000
    161       3.9048      0.00000
    162       3.9410      0.00000
    163       4.0051      0.00000
    164       4.0421      0.00000
    165       4.1778      0.00000
    166       4.2278      0.00000
    167       4.3036      0.00000
    168       4.4123      0.00000
    169       4.9152      0.00000
    170       5.3665      0.00000
    171       5.3877      0.00000
    172       5.7271      0.00000
    173       6.1103      0.00000
    174       6.1694      0.00000
    175       6.3431      0.00000
    176       6.3896      0.00000
    177       6.6579      0.00000
    178       6.6935      0.00000
    179       6.8272      0.00000
    180       6.9316      0.00000
    181       7.0063      0.00000
    182       7.1340      0.00000
    183       7.2234      0.00000
    184       7.3717      0.00000
    185       7.5177      0.00000
    186       7.6609      0.00000
    187       7.7028      0.00000
    188       7.9488      0.00000
    189       8.0365      0.00000
    190       8.0710      0.00000
    191       8.2416      0.00000
    192       8.2770      0.00000
    193       8.4208      0.00000
    194       8.4931      0.00000
    195       8.5435      0.00000
    196       8.6064      0.00000
    197       8.7124      0.00000
    198       8.7942      0.00000
    199       8.8713      0.00000
    200       8.9959      0.00000
    201       9.0825      0.00000
    202       9.2114      0.00000
    203       9.2390      0.00000
    204       9.3117      0.00000
    205       9.3312      0.00000
    206       9.3881      0.00000
    207       9.4081      0.00000
    208       9.6230      0.00000
    209       9.7356      0.00000
    210       9.8059      0.00000
    211      10.0416      0.00000
    212      10.1188      0.00000
    213      10.1588      0.00000
    214      10.1808      0.00000
    215      10.2453      0.00000
    216      10.2494      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0385      2.00000
      2     -21.9968      2.00000
      3     -21.9374      2.00000
      4     -21.9163      2.00000
      5     -21.9079      2.00000
      6     -21.9065      2.00000
      7     -21.8888      2.00000
      8     -21.8837      2.00000
      9     -21.8143      2.00000
     10     -21.7977      2.00000
     11     -21.7570      2.00000
     12     -21.7531      2.00000
     13     -20.0350      2.00000
     14     -20.0312      2.00000
     15     -20.0303      2.00000
     16     -20.0301      2.00000
     17     -19.8023      2.00000
     18     -19.7603      2.00000
     19     -19.6497      2.00000
     20     -19.6291      2.00000
     21     -19.6181      2.00000
     22     -19.6160      2.00000
     23     -19.5589      2.00000
     24     -19.5573      2.00000
     25     -19.4934      2.00000
     26     -19.4730      2.00000
     27     -19.4388      2.00000
     28     -19.4376      2.00000
     29     -14.4530      2.00000
     30     -14.4524      2.00000
     31     -14.4491      2.00000
     32     -14.4485      2.00000
     33      -9.8337      2.00000
     34      -9.7806      2.00000
     35      -9.7614      2.00000
     36      -9.6877      2.00000
     37      -9.6515      2.00000
     38      -9.6198      2.00000
     39      -9.5518      2.00000
     40      -9.5028      2.00000
     41      -9.3958      2.00000
     42      -9.2666      2.00000
     43      -9.2143      2.00000
     44      -9.1746      2.00000
     45      -8.6971      2.00000
     46      -8.6848      2.00000
     47      -8.5629      2.00000
     48      -8.5589      2.00000
     49      -8.4382      2.00000
     50      -8.4118      2.00000
     51      -8.2477      2.00000
     52      -8.2450      2.00000
     53      -8.1910      2.00000
     54      -8.1651      2.00000
     55      -8.0525      2.00000
     56      -7.9237      2.00000
     57      -7.5320      2.00000
     58      -7.4905      2.00000
     59      -7.4691      2.00000
     60      -7.4364      2.00000
     61      -7.4201      2.00000
     62      -7.3721      2.00000
     63      -7.3512      2.00000
     64      -7.3429      2.00000
     65      -7.0675      2.00000
     66      -7.0625      2.00000
     67      -7.0340      2.00000
     68      -6.9973      2.00000
     69      -6.7229      2.00000
     70      -6.6546      2.00000
     71      -6.6510      2.00000
     72      -6.6058      2.00000
     73      -6.5699      2.00000
     74      -6.5616      2.00000
     75      -6.4825      2.00000
     76      -6.4668      2.00000
     77      -6.2762      2.00000
     78      -6.2758      2.00000
     79      -6.2000      2.00000
     80      -6.1929      2.00000
     81      -5.9922      2.00000
     82      -5.9105      2.00000
     83      -5.7582      2.00000
     84      -5.7378      2.00000
     85      -5.6417      2.00000
     86      -5.5771      2.00000
     87      -5.5553      2.00000
     88      -5.5199      2.00000
     89      -5.4822      2.00000
     90      -5.4308      2.00000
     91      -5.3879      2.00000
     92      -5.3540      2.00000
     93      -5.2004      2.00000
     94      -5.1856      2.00000
     95      -5.0883      2.00000
     96      -5.0864      2.00000
     97      -4.8025      2.00000
     98      -4.7806      2.00000
     99      -4.7209      2.00000
    100      -4.6711      2.00000
    101      -4.6262      2.00000
    102      -4.6081      2.00000
    103      -4.5588      2.00000
    104      -4.5035      2.00000
    105      -4.4908      2.00000
    106      -4.4561      2.00000
    107      -4.4302      2.00000
    108      -4.3924      2.00000
    109      -4.2018      2.00000
    110      -4.1823      2.00000
    111      -4.1474      2.00000
    112      -4.1435      2.00000
    113      -4.0992      2.00000
    114      -4.0006      2.00000
    115      -3.9986      2.00000
    116      -3.9401      2.00000
    117      -3.4581      2.00000
    118      -3.1798      2.00000
    119      -3.0270      2.00000
    120      -2.9578      2.00000
    121      -2.5851      2.00000
    122      -2.5830      2.00000
    123      -2.5077      2.00000
    124      -2.4960      2.00000
    125      -2.4153      2.00000
    126      -2.3902      2.00000
    127      -2.3759      2.00000
    128      -2.2705      2.00000
    129      -2.2655      2.00000
    130      -2.2306      2.00000
    131      -2.2086      2.00000
    132      -2.1503      2.00000
    133      -2.1460      2.00000
    134      -2.1211      2.00000
    135      -2.0784      2.00000
    136      -2.0700      2.00000
    137      -1.9855      2.00000
    138      -1.9805      2.00000
    139      -1.9075      2.00000
    140      -1.8833      2.00000
    141      -1.7928      2.00000
    142      -1.7793      2.00000
    143      -1.7344      2.00000
    144      -1.6777      2.00000
    145      -1.4285      2.00000
    146      -1.4034      2.00000
    147      -1.2260      2.00000
    148      -1.2143      2.00000
    149      -1.1265      2.00000
    150      -1.1014      2.00000
    151      -1.0192      2.00000
    152      -0.9791      2.00001
    153      -0.9556      2.00004
    154      -0.8213      2.02085
    155      -0.8150      2.02505
    156      -0.7737      2.06055
    157       3.6043      0.00000
    158       3.6291      0.00000
    159       3.7865      0.00000
    160       3.8185      0.00000
    161       3.8635      0.00000
    162       3.9329      0.00000
    163       3.9989      0.00000
    164       4.0350      0.00000
    165       4.2615      0.00000
    166       4.2746      0.00000
    167       4.3609      0.00000
    168       4.4402      0.00000
    169       5.0016      0.00000
    170       5.4416      0.00000
    171       5.6619      0.00000
    172       5.8365      0.00000
    173       6.1182      0.00000
    174       6.2312      0.00000
    175       6.2407      0.00000
    176       6.3920      0.00000
    177       6.4255      0.00000
    178       6.4984      0.00000
    179       6.6549      0.00000
    180       6.7900      0.00000
    181       7.0149      0.00000
    182       7.0442      0.00000
    183       7.1838      0.00000
    184       7.2616      0.00000
    185       7.7375      0.00000
    186       7.7553      0.00000
    187       7.8885      0.00000
    188       8.0002      0.00000
    189       8.0115      0.00000
    190       8.1387      0.00000
    191       8.1619      0.00000
    192       8.2025      0.00000
    193       8.2935      0.00000
    194       8.3141      0.00000
    195       8.4855      0.00000
    196       8.5890      0.00000
    197       8.6180      0.00000
    198       8.7459      0.00000
    199       8.8991      0.00000
    200       8.9846      0.00000
    201       8.9856      0.00000
    202       9.1877      0.00000
    203       9.2664      0.00000
    204       9.2818      0.00000
    205       9.3404      0.00000
    206       9.5633      0.00000
    207       9.6468      0.00000
    208       9.7783      0.00000
    209       9.8448      0.00000
    210       9.8911      0.00000
    211       9.9711      0.00000
    212      10.0054      0.00000
    213      10.0822      0.00000
    214      10.1772      0.00000
    215      10.2145      0.00000
    216      10.3131      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0180      2.00000
      2     -21.9845      2.00000
      3     -21.9620      2.00000
      4     -21.9375      2.00000
      5     -21.9039      2.00000
      6     -21.8972      2.00000
      7     -21.8869      2.00000
      8     -21.8814      2.00000
      9     -21.8036      2.00000
     10     -21.7915      2.00000
     11     -21.7714      2.00000
     12     -21.7654      2.00000
     13     -20.0338      2.00000
     14     -20.0317      2.00000
     15     -20.0305      2.00000
     16     -20.0300      2.00000
     17     -19.7683      2.00000
     18     -19.7338      2.00000
     19     -19.6876      2.00000
     20     -19.6640      2.00000
     21     -19.5924      2.00000
     22     -19.5917      2.00000
     23     -19.5639      2.00000
     24     -19.5633      2.00000
     25     -19.4892      2.00000
     26     -19.4787      2.00000
     27     -19.4500      2.00000
     28     -19.4480      2.00000
     29     -14.4520      2.00000
     30     -14.4512      2.00000
     31     -14.4500      2.00000
     32     -14.4492      2.00000
     33      -9.8238      2.00000
     34      -9.7917      2.00000
     35      -9.7434      2.00000
     36      -9.6966      2.00000
     37      -9.6167      2.00000
     38      -9.6083      2.00000
     39      -9.5629      2.00000
     40      -9.5356      2.00000
     41      -9.3571      2.00000
     42      -9.2697      2.00000
     43      -9.2383      2.00000
     44      -9.1911      2.00000
     45      -8.7083      2.00000
     46      -8.6954      2.00000
     47      -8.5692      2.00000
     48      -8.5601      2.00000
     49      -8.4050      2.00000
     50      -8.3437      2.00000
     51      -8.2925      2.00000
     52      -8.2597      2.00000
     53      -8.1915      2.00000
     54      -8.1184      2.00000
     55      -8.1023      2.00000
     56      -7.9716      2.00000
     57      -7.5138      2.00000
     58      -7.5055      2.00000
     59      -7.4785      2.00000
     60      -7.4442      2.00000
     61      -7.3929      2.00000
     62      -7.3660      2.00000
     63      -7.3543      2.00000
     64      -7.3355      2.00000
     65      -7.0645      2.00000
     66      -7.0545      2.00000
     67      -7.0405      2.00000
     68      -7.0064      2.00000
     69      -6.7364      2.00000
     70      -6.6757      2.00000
     71      -6.6535      2.00000
     72      -6.6202      2.00000
     73      -6.5573      2.00000
     74      -6.5369      2.00000
     75      -6.4536      2.00000
     76      -6.4156      2.00000
     77      -6.2978      2.00000
     78      -6.2874      2.00000
     79      -6.2197      2.00000
     80      -6.1788      2.00000
     81      -5.9783      2.00000
     82      -5.9148      2.00000
     83      -5.7947      2.00000
     84      -5.7642      2.00000
     85      -5.6225      2.00000
     86      -5.5885      2.00000
     87      -5.5509      2.00000
     88      -5.5164      2.00000
     89      -5.4755      2.00000
     90      -5.4562      2.00000
     91      -5.3913      2.00000
     92      -5.3444      2.00000
     93      -5.2116      2.00000
     94      -5.1527      2.00000
     95      -5.1095      2.00000
     96      -5.0943      2.00000
     97      -4.8437      2.00000
     98      -4.7813      2.00000
     99      -4.7255      2.00000
    100      -4.6858      2.00000
    101      -4.6409      2.00000
    102      -4.6152      2.00000
    103      -4.5698      2.00000
    104      -4.5553      2.00000
    105      -4.5290      2.00000
    106      -4.4591      2.00000
    107      -4.4069      2.00000
    108      -4.3686      2.00000
    109      -4.2060      2.00000
    110      -4.1885      2.00000
    111      -4.1806      2.00000
    112      -4.1555      2.00000
    113      -4.0594      2.00000
    114      -3.9849      2.00000
    115      -3.9508      2.00000
    116      -3.8195      2.00000
    117      -3.3002      2.00000
    118      -3.0991      2.00000
    119      -2.8965      2.00000
    120      -2.8469      2.00000
    121      -2.7703      2.00000
    122      -2.7266      2.00000
    123      -2.5864      2.00000
    124      -2.4975      2.00000
    125      -2.4459      2.00000
    126      -2.3916      2.00000
    127      -2.3353      2.00000
    128      -2.3003      2.00000
    129      -2.2617      2.00000
    130      -2.2371      2.00000
    131      -2.2109      2.00000
    132      -2.1785      2.00000
    133      -2.1370      2.00000
    134      -2.0748      2.00000
    135      -2.0390      2.00000
    136      -2.0118      2.00000
    137      -1.9783      2.00000
    138      -1.9520      2.00000
    139      -1.9218      2.00000
    140      -1.8862      2.00000
    141      -1.8206      2.00000
    142      -1.7600      2.00000
    143      -1.7141      2.00000
    144      -1.6959      2.00000
    145      -1.4356      2.00000
    146      -1.4032      2.00000
    147      -1.2980      2.00000
    148      -1.2418      2.00000
    149      -1.1851      2.00000
    150      -1.1191      2.00000
    151      -1.0864      2.00000
    152      -1.0529      2.00000
    153      -0.9087      2.00058
    154      -0.8414      2.01079
    155      -0.7750      2.05952
    156      -0.7142      2.00078
    157       3.6532      0.00000
    158       3.6995      0.00000
    159       3.7614      0.00000
    160       3.8197      0.00000
    161       3.8883      0.00000
    162       3.9420      0.00000
    163       3.9733      0.00000
    164       4.0197      0.00000
    165       4.2007      0.00000
    166       4.2869      0.00000
    167       4.3376      0.00000
    168       4.4066      0.00000
    169       5.1566      0.00000
    170       5.5201      0.00000
    171       5.5909      0.00000
    172       5.7811      0.00000
    173       5.9313      0.00000
    174       6.0721      0.00000
    175       6.1260      0.00000
    176       6.2505      0.00000
    177       6.4298      0.00000
    178       6.4836      0.00000
    179       6.5421      0.00000
    180       6.6866      0.00000
    181       7.1263      0.00000
    182       7.1737      0.00000
    183       7.3428      0.00000
    184       7.4087      0.00000
    185       7.7484      0.00000
    186       7.8415      0.00000
    187       7.9265      0.00000
    188       8.0285      0.00000
    189       8.1097      0.00000
    190       8.1397      0.00000
    191       8.2179      0.00000
    192       8.2949      0.00000
    193       8.4173      0.00000
    194       8.4504      0.00000
    195       8.5020      0.00000
    196       8.5560      0.00000
    197       8.7020      0.00000
    198       8.7500      0.00000
    199       8.9141      0.00000
    200       9.0225      0.00000
    201       9.1370      0.00000
    202       9.1940      0.00000
    203       9.2525      0.00000
    204       9.3707      0.00000
    205       9.3926      0.00000
    206       9.4993      0.00000
    207       9.5945      0.00000
    208       9.6610      0.00000
    209       9.7448      0.00000
    210       9.8335      0.00000
    211       9.9048      0.00000
    212       9.9926      0.00000
    213      10.0851      0.00000
    214      10.1223      0.00000
    215      10.1989      0.00000
    216      10.2543      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.960 -15.832   0.101   0.036   0.031  -0.127  -0.046  -0.039
-15.832  19.367  -0.129  -0.046  -0.039   0.162   0.058   0.049
  0.101  -0.129  -9.501  -0.016  -0.070  11.611   0.022   0.094
  0.036  -0.046  -0.016  -9.399  -0.030   0.022  11.474   0.040
  0.031  -0.039  -0.070  -0.030  -9.395   0.094   0.040  11.469
 -0.127   0.162  11.611   0.022   0.094 -14.078  -0.028  -0.127
 -0.046   0.058   0.022  11.474   0.040  -0.028 -13.895  -0.054
 -0.039   0.049   0.094   0.040  11.469  -0.127  -0.054 -13.887
 total augmentation occupancy for first ion, spin component:           1
  2.764   0.471  -0.423  -0.137  -0.161  -0.186  -0.061  -0.069
  0.471   0.155  -0.368  -0.126  -0.124  -0.096  -0.032  -0.035
 -0.423  -0.368   2.468   0.164   0.185   0.435   0.058   0.121
 -0.137  -0.126   0.164   2.024  -0.017   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.017   2.200   0.121   0.028   0.254
 -0.186  -0.096   0.435   0.058   0.121   0.095   0.018   0.034
 -0.061  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.034   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.571   3.563   0.000   5.135
  2        1.571   3.563   0.000   5.135
  3        1.571   3.563   0.000   5.134
  4        1.571   3.563   0.000   5.134
  5        1.569   3.557   0.000   5.126
  6        1.569   3.557   0.000   5.127
  7        1.569   3.557   0.000   5.126
  8        1.569   3.557   0.000   5.126
  9        1.571   3.565   0.000   5.136
 10        1.571   3.565   0.000   5.136
 11        1.571   3.565   0.000   5.137
 12        1.571   3.565   0.000   5.137
 13        1.570   3.561   0.000   5.131
 14        1.570   3.561   0.000   5.131
 15        1.570   3.562   0.000   5.132
 16        1.570   3.562   0.000   5.132
 17        1.570   3.572   0.000   5.142
 18        1.570   3.572   0.000   5.142
 19        1.570   3.571   0.000   5.141
 20        1.570   3.571   0.000   5.141
 21        1.571   3.573   0.000   5.144
 22        1.571   3.573   0.000   5.144
 23        1.571   3.572   0.000   5.143
 24        1.571   3.573   0.000   5.143
 25        0.875   1.708   0.000   2.583
 26        0.875   1.708   0.000   2.583
 27        0.875   1.708   0.000   2.583
 28        0.875   1.708   0.000   2.583
 29        0.875   1.712   0.000   2.588
 30        0.875   1.712   0.000   2.588
 31        0.875   1.712   0.000   2.588
 32        0.875   1.712   0.000   2.588
 33        0.877   1.717   0.000   2.594
 34        0.877   1.717   0.000   2.594
 35        0.877   1.717   0.000   2.594
 36        0.877   1.717   0.000   2.594
 37        0.631   0.045   0.000   0.675
 38        0.631   0.045   0.000   0.676
 39        0.631   0.045   0.000   0.675
 40        0.631   0.045   0.000   0.675
 41        0.633   0.045   0.000   0.679
 42        0.633   0.045   0.000   0.679
 43        0.633   0.045   0.000   0.679
 44        0.633   0.045   0.000   0.679
 45        0.630   0.044   0.000   0.674
 46        0.630   0.044   0.000   0.674
 47        0.630   0.044   0.000   0.674
 48        0.630   0.044   0.000   0.674
 49        0.575   0.083   0.000   0.657
 50        0.575   0.083   0.000   0.657
 51        0.575   0.083   0.000   0.657
 52        0.575   0.083   0.000   0.657
 53        0.587   0.084   0.000   0.671
 54        0.587   0.084   0.000   0.671
 55        0.587   0.084   0.000   0.671
 56        0.587   0.084   0.000   0.671
 57        0.587   0.082   0.000   0.669
 58        0.587   0.082   0.000   0.669
 59        0.587   0.082   0.000   0.669
 60        0.587   0.082   0.000   0.669
 61        0.623   0.082   0.000   0.705
 62        0.623   0.082   0.000   0.705
 63        0.623   0.082   0.000   0.705
 64        0.623   0.082   0.000   0.705
 65        0.620   0.085   0.000   0.705
 66        0.620   0.085   0.000   0.705
 67        0.620   0.085   0.000   0.705
 68        0.620   0.085   0.000   0.705
 69        1.217   2.763   0.000   3.980
 70        1.217   2.763   0.000   3.980
 71        1.217   2.763   0.000   3.980
 72        1.217   2.763   0.000   3.980
 73        1.232   2.653   0.000   3.885
 74        1.232   2.654   0.000   3.886
 75        1.232   2.653   0.000   3.885
 76        1.232   2.652   0.000   3.884
 77        0.380   0.398   9.919  10.697
 78        0.380   0.398   9.919  10.697
 79        0.380   0.398   9.918  10.696
 80        0.380   0.398   9.919  10.697
------------------------------------------------
tot       79.062 131.566  39.675 250.304

    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    1.19: real time    1.19
    STRESS:  cpu time    2.16: real time    2.17
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   650.06926   650.06926   650.06926
  Ewald   -3866.72787 -2975.18018 -3805.98235     0.00001    -0.00012    -0.00022
  Hartree  3175.29787  3651.23214  3290.82881    -0.00000    -0.00002    -0.00003
  E(xc)   -1438.38183 -1435.96847 -1437.89641    -0.00000     0.00000    -0.00000
  Local   -3146.62420 -4482.44928 -3342.20965    -0.00000     0.00008     0.00018
  n-local  -949.67808  -980.85608  -966.76938     0.00108     0.01129     0.00808
  augment   313.86038   319.35643   318.00224    -0.00000     0.00000    -0.00000
  Kinetic  5265.32018  5257.09015  5302.95357     0.03438    -0.04550    -0.02958
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.13570     3.29397     8.99610     0.00000     0.00000     0.00000
  in kB       6.62428     6.95862    19.00456     0.00000     0.00000     0.00000
  external pressure =       10.86 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      758.42
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.364915973     0.000000000  0.000000000  0.087990092

  length of vectors
     8.722673782  7.650523916 11.364915973     0.114643746  0.130710002  0.087990092


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.101E+03 -.906E+02 -.113E+03   -.894E+02 0.130E+03 0.128E+03   -.120E+02 -.398E+02 -.143E+02   0.152E-03 0.272E-03 -.818E-03
   -.101E+03 0.906E+02 -.113E+03   0.894E+02 -.130E+03 0.128E+03   0.120E+02 0.398E+02 -.143E+02   -.152E-03 -.272E-03 -.818E-03
   0.101E+03 0.906E+02 -.113E+03   -.894E+02 -.130E+03 0.128E+03   -.120E+02 0.398E+02 -.143E+02   0.152E-03 -.272E-03 -.818E-03
   -.101E+03 -.906E+02 -.113E+03   0.894E+02 0.130E+03 0.128E+03   0.120E+02 -.398E+02 -.143E+02   -.152E-03 0.272E-03 -.818E-03
   0.828E+02 -.993E+02 -.104E+03   -.122E+03 0.918E+02 0.116E+03   0.392E+02 0.751E+01 -.116E+02   0.140E-03 -.272E-03 -.884E-03
   -.828E+02 0.993E+02 -.104E+03   0.122E+03 -.918E+02 0.116E+03   -.392E+02 -.751E+01 -.116E+02   -.140E-03 0.272E-03 -.884E-03
   0.828E+02 0.993E+02 -.104E+03   -.122E+03 -.918E+02 0.116E+03   0.392E+02 -.751E+01 -.116E+02   0.140E-03 0.272E-03 -.884E-03
   -.828E+02 -.993E+02 -.104E+03   0.122E+03 0.918E+02 0.116E+03   -.392E+02 0.751E+01 -.116E+02   -.140E-03 -.272E-03 -.884E-03
   -.756E+02 -.897E+02 0.125E+03   0.112E+03 0.776E+02 -.144E+03   -.365E+02 0.122E+02 0.192E+02   -.650E-04 -.251E-03 0.847E-03
   0.756E+02 0.897E+02 0.125E+03   -.112E+03 -.776E+02 -.144E+03   0.365E+02 -.122E+02 0.192E+02   0.650E-04 0.251E-03 0.847E-03
   -.756E+02 0.897E+02 0.125E+03   0.112E+03 -.776E+02 -.144E+03   -.365E+02 -.122E+02 0.192E+02   -.650E-04 0.251E-03 0.847E-03
   0.756E+02 -.897E+02 0.125E+03   -.112E+03 0.776E+02 -.144E+03   0.365E+02 0.122E+02 0.192E+02   0.650E-04 -.251E-03 0.847E-03
   -.645E+02 -.751E+02 0.126E+03   0.474E+02 0.108E+03 -.146E+03   0.171E+02 -.328E+02 0.192E+02   -.243E-03 0.893E-04 0.902E-03
   0.645E+02 0.751E+02 0.126E+03   -.474E+02 -.108E+03 -.146E+03   -.171E+02 0.328E+02 0.192E+02   0.243E-03 -.893E-04 0.903E-03
   -.645E+02 0.751E+02 0.126E+03   0.474E+02 -.108E+03 -.146E+03   0.171E+02 0.328E+02 0.192E+02   -.243E-03 -.893E-04 0.902E-03
   0.645E+02 -.751E+02 0.126E+03   -.474E+02 0.108E+03 -.146E+03   -.171E+02 -.328E+02 0.192E+02   0.243E-03 0.893E-04 0.903E-03
   -.835E+02 -.163E+03 -.415E+01   0.930E+02 0.186E+03 -.298E+02   -.940E+01 -.233E+02 0.336E+02   0.772E-04 0.112E-03 0.503E-03
   0.835E+02 0.163E+03 -.415E+01   -.930E+02 -.186E+03 -.298E+02   0.940E+01 0.233E+02 0.336E+02   -.772E-04 -.112E-03 0.503E-03
   -.835E+02 0.163E+03 -.415E+01   0.930E+02 -.186E+03 -.298E+02   -.940E+01 0.233E+02 0.336E+02   0.772E-04 -.112E-03 0.503E-03
   0.835E+02 -.163E+03 -.415E+01   -.930E+02 0.186E+03 -.298E+02   0.940E+01 -.233E+02 0.336E+02   -.772E-04 0.112E-03 0.503E-03
   0.105E+02 -.164E+03 0.325E+01   -.206E+02 0.189E+03 0.311E+02   0.993E+01 -.249E+02 -.339E+02   0.249E-04 -.433E-04 -.606E-03
   -.105E+02 0.164E+03 0.325E+01   0.206E+02 -.189E+03 0.311E+02   -.993E+01 0.249E+02 -.339E+02   -.249E-04 0.433E-04 -.606E-03
   0.105E+02 0.164E+03 0.325E+01   -.206E+02 -.189E+03 0.311E+02   0.993E+01 0.249E+02 -.339E+02   0.249E-04 0.433E-04 -.606E-03
   -.105E+02 -.164E+03 0.324E+01   0.206E+02 0.189E+03 0.311E+02   -.993E+01 -.249E+02 -.339E+02   -.249E-04 -.433E-04 -.606E-03
   -.587E+02 0.812E+02 0.407E+02   0.631E+02 -.862E+02 -.446E+02   -.440E+01 0.495E+01 0.393E+01   0.623E-04 0.732E-04 -.210E-03
   0.587E+02 -.812E+02 0.407E+02   -.631E+02 0.862E+02 -.446E+02   0.440E+01 -.495E+01 0.393E+01   -.623E-04 -.732E-04 -.210E-03
   -.587E+02 -.812E+02 0.407E+02   0.631E+02 0.862E+02 -.446E+02   -.440E+01 -.495E+01 0.393E+01   0.623E-04 -.732E-04 -.210E-03
   0.587E+02 0.812E+02 0.407E+02   -.631E+02 -.862E+02 -.446E+02   0.440E+01 0.495E+01 0.393E+01   -.623E-04 0.732E-04 -.210E-03
   0.426E+02 0.388E+02 -.914E+02   -.456E+02 -.423E+02 0.977E+02   0.302E+01 0.345E+01 -.636E+01   -.111E-03 -.128E-03 -.736E-04
   -.426E+02 -.388E+02 -.914E+02   0.456E+02 0.423E+02 0.977E+02   -.302E+01 -.345E+01 -.636E+01   0.111E-03 0.128E-03 -.736E-04
   0.426E+02 -.388E+02 -.914E+02   -.456E+02 0.423E+02 0.977E+02   0.302E+01 -.345E+01 -.636E+01   -.111E-03 0.128E-03 -.736E-04
   -.426E+02 0.388E+02 -.914E+02   0.456E+02 -.423E+02 0.977E+02   -.302E+01 0.345E+01 -.636E+01   0.111E-03 -.128E-03 -.736E-04
   -.277E+02 0.112E+03 -.476E+01   0.280E+02 -.120E+03 0.458E+01   -.291E+00 0.776E+01 0.149E+00   0.385E-04 -.292E-03 -.427E-04
   0.277E+02 -.112E+03 -.476E+01   -.280E+02 0.120E+03 0.458E+01   0.291E+00 -.776E+01 0.149E+00   -.385E-04 0.292E-03 -.427E-04
   -.277E+02 -.112E+03 -.476E+01   0.280E+02 0.120E+03 0.458E+01   -.291E+00 -.776E+01 0.149E+00   0.385E-04 0.292E-03 -.427E-04
   0.277E+02 0.112E+03 -.476E+01   -.280E+02 -.120E+03 0.458E+01   0.291E+00 0.776E+01 0.149E+00   -.385E-04 -.292E-03 -.427E-04
   -.327E+02 0.362E+02 0.223E+02   0.359E+02 -.400E+02 -.252E+02   -.318E+01 0.375E+01 0.292E+01   -.588E-04 0.207E-04 -.360E-05
   0.327E+02 -.362E+02 0.223E+02   -.359E+02 0.400E+02 -.252E+02   0.318E+01 -.375E+01 0.292E+01   0.588E-04 -.207E-04 -.360E-05
   -.327E+02 -.362E+02 0.223E+02   0.359E+02 0.400E+02 -.252E+02   -.318E+01 -.375E+01 0.292E+01   -.588E-04 -.207E-04 -.360E-05
   0.327E+02 0.362E+02 0.223E+02   -.359E+02 -.400E+02 -.252E+02   0.318E+01 0.375E+01 0.292E+01   0.588E-04 0.207E-04 -.360E-05
   0.203E+02 0.211E+02 -.459E+02   -.227E+02 -.237E+02 0.507E+02   0.227E+01 0.252E+01 -.472E+01   -.300E-05 -.409E-04 -.864E-04
   -.203E+02 -.211E+02 -.459E+02   0.227E+02 0.237E+02 0.507E+02   -.227E+01 -.252E+01 -.472E+01   0.300E-05 0.409E-04 -.864E-04
   0.203E+02 -.211E+02 -.459E+02   -.227E+02 0.237E+02 0.507E+02   0.227E+01 -.252E+01 -.472E+01   -.300E-05 0.409E-04 -.864E-04
   -.203E+02 0.211E+02 -.459E+02   0.227E+02 -.237E+02 0.507E+02   -.227E+01 0.252E+01 -.472E+01   0.300E-05 -.409E-04 -.864E-04
   -.719E+01 0.549E+02 -.775E+00   0.750E+01 -.606E+02 0.678E+00   -.312E+00 0.569E+01 0.932E-01   -.186E-04 0.215E-03 0.287E-04
   0.719E+01 -.549E+02 -.775E+00   -.750E+01 0.606E+02 0.678E+00   0.312E+00 -.569E+01 0.932E-01   0.186E-04 -.215E-03 0.287E-04
   -.719E+01 -.549E+02 -.775E+00   0.750E+01 0.606E+02 0.678E+00   -.312E+00 -.569E+01 0.932E-01   -.186E-04 -.215E-03 0.287E-04
   0.719E+01 0.549E+02 -.775E+00   -.750E+01 -.606E+02 0.678E+00   0.312E+00 0.569E+01 0.932E-01   0.186E-04 0.215E-03 0.287E-04
   -.118E+02 -.279E+02 0.234E+02   0.123E+02 0.338E+02 -.260E+02   -.511E+00 -.597E+01 0.256E+01   0.510E-04 -.135E-04 0.399E-04
   0.118E+02 0.279E+02 0.234E+02   -.123E+02 -.338E+02 -.260E+02   0.511E+00 0.597E+01 0.256E+01   -.510E-04 0.135E-04 0.399E-04
   -.118E+02 0.279E+02 0.234E+02   0.123E+02 -.338E+02 -.260E+02   -.511E+00 0.597E+01 0.256E+01   0.510E-04 0.135E-04 0.399E-04
   0.118E+02 -.279E+02 0.234E+02   -.123E+02 0.338E+02 -.260E+02   0.511E+00 -.597E+01 0.256E+01   -.510E-04 -.135E-04 0.399E-04
   0.362E+01 0.245E+02 0.307E+02   -.287E+01 -.293E+02 -.357E+02   -.739E+00 0.473E+01 0.483E+01   0.427E-04 0.837E-04 -.327E-04
   -.362E+01 -.245E+02 0.307E+02   0.287E+01 0.293E+02 -.357E+02   0.739E+00 -.473E+01 0.483E+01   -.427E-04 -.837E-04 -.327E-04
   0.362E+01 -.245E+02 0.307E+02   -.287E+01 0.293E+02 -.357E+02   -.739E+00 -.473E+01 0.483E+01   0.427E-04 -.837E-04 -.327E-04
   -.362E+01 0.245E+02 0.307E+02   0.287E+01 -.293E+02 -.357E+02   0.739E+00 0.473E+01 0.483E+01   -.427E-04 0.837E-04 -.327E-04
   -.390E+02 0.619E+00 -.190E+02   0.438E+02 -.164E+01 0.237E+02   -.480E+01 0.101E+01 -.459E+01   -.330E-04 0.950E-04 0.389E-04
   0.390E+02 -.619E+00 -.190E+02   -.438E+02 0.164E+01 0.237E+02   0.480E+01 -.101E+01 -.459E+01   0.330E-04 -.950E-04 0.389E-04
   -.390E+02 -.619E+00 -.190E+02   0.438E+02 0.164E+01 0.237E+02   -.480E+01 -.101E+01 -.459E+01   -.330E-04 -.950E-04 0.389E-04
   0.390E+02 0.619E+00 -.190E+02   -.438E+02 -.164E+01 0.237E+02   0.480E+01 0.101E+01 -.459E+01   0.330E-04 0.950E-04 0.389E-04
   0.220E+02 -.367E+02 -.286E+02   -.229E+02 0.430E+02 0.321E+02   0.834E+00 -.620E+01 -.346E+01   0.108E-04 0.117E-04 -.124E-04
   -.220E+02 0.367E+02 -.286E+02   0.229E+02 -.430E+02 0.321E+02   -.834E+00 0.620E+01 -.346E+01   -.108E-04 -.117E-04 -.124E-04
   0.220E+02 0.367E+02 -.286E+02   -.229E+02 -.430E+02 0.321E+02   0.834E+00 0.620E+01 -.346E+01   0.108E-04 -.117E-04 -.124E-04
   -.220E+02 -.367E+02 -.286E+02   0.229E+02 0.430E+02 0.321E+02   -.834E+00 -.620E+01 -.346E+01   -.108E-04 0.117E-04 -.124E-04
   0.158E+02 0.325E+02 -.307E+02   -.154E+02 -.379E+02 0.355E+02   -.449E+00 0.536E+01 -.470E+01   0.349E-04 0.105E-04 0.102E-03
   -.158E+02 -.325E+02 -.307E+02   0.154E+02 0.379E+02 0.355E+02   0.449E+00 -.536E+01 -.470E+01   -.349E-04 -.105E-04 0.102E-03
   0.158E+02 -.325E+02 -.307E+02   -.154E+02 0.379E+02 0.355E+02   -.449E+00 -.536E+01 -.470E+01   0.349E-04 -.105E-04 0.102E-03
   -.158E+02 0.325E+02 -.307E+02   0.154E+02 -.379E+02 0.355E+02   0.449E+00 0.536E+01 -.470E+01   -.349E-04 0.105E-04 0.102E-03
   -.505E+02 -.591E+00 0.466E+02   0.555E+02 0.113E+01 -.495E+02   -.497E+01 -.456E+00 0.291E+01   0.232E-03 0.636E-03 0.201E-03
   0.505E+02 0.592E+00 0.466E+02   -.555E+02 -.113E+01 -.495E+02   0.497E+01 0.456E+00 0.291E+01   -.232E-03 -.636E-03 0.201E-03
   -.505E+02 0.592E+00 0.466E+02   0.555E+02 -.113E+01 -.495E+02   -.497E+01 0.456E+00 0.291E+01   0.232E-03 -.636E-03 0.201E-03
   0.505E+02 -.591E+00 0.466E+02   -.555E+02 0.113E+01 -.495E+02   0.497E+01 -.456E+00 0.291E+01   -.232E-03 0.636E-03 0.201E-03
   0.141E+03 0.198E+02 0.401E+01   -.168E+03 -.247E+02 -.197E+02   0.275E+02 0.498E+01 0.156E+02   0.215E-03 0.414E-03 0.277E-03
   -.141E+03 -.198E+02 0.401E+01   0.168E+03 0.247E+02 -.197E+02   -.275E+02 -.498E+01 0.156E+02   -.215E-03 -.414E-03 0.277E-03
   0.141E+03 -.198E+02 0.401E+01   -.168E+03 0.247E+02 -.197E+02   0.275E+02 -.498E+01 0.156E+02   0.215E-03 -.414E-03 0.277E-03
   -.141E+03 0.198E+02 0.401E+01   0.168E+03 -.247E+02 -.197E+02   -.275E+02 0.498E+01 0.156E+02   -.215E-03 0.414E-03 0.277E-03
   -.318E+02 0.564E+01 -.999E+00   0.311E+02 -.580E+01 0.879E+00   0.634E+00 0.161E+00 0.121E+00   0.790E-04 0.398E-03 -.156E-03
   0.318E+02 -.564E+01 -.999E+00   -.311E+02 0.580E+01 0.879E+00   -.634E+00 -.161E+00 0.121E+00   -.790E-04 -.398E-03 -.156E-03
   -.318E+02 -.564E+01 -.999E+00   0.311E+02 0.580E+01 0.879E+00   0.634E+00 -.161E+00 0.121E+00   0.790E-04 -.398E-03 -.156E-03
   0.318E+02 0.564E+01 -.999E+00   -.311E+02 -.580E+01 0.879E+00   -.634E+00 0.161E+00 0.121E+00   -.790E-04 0.398E-03 -.156E-03
 -----------------------------------------------------------------------------------------------
   0.103E-03 0.311E-02 -.858E+02   0.544E-12 0.392E-12 -.144E-13   -.107E-13 -.180E-14 0.856E+02   0.146E-08 0.602E-09 0.600E-04


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.03753        -0.025208      0.031318      0.034254
      5.85174      4.41008      7.71998         0.025208     -0.031318      0.034254
      7.23227      0.58482      2.03753        -0.025208     -0.031318      0.034254
      1.49040      7.06570      7.71998         0.025208      0.031318      0.034254
      1.17849      1.78907      2.02192        -0.018195      0.020733      0.020674
      7.54419      5.86146      7.70438         0.018195     -0.020733      0.020674
      5.53982      2.03619      2.02192        -0.018195     -0.020733      0.020674
      3.18285      5.61433      7.70438         0.018195      0.020733      0.020674
      3.88750      5.58035      0.47546         0.056290      0.015734     -0.069901
      4.83517      2.07017      6.15792        -0.056290     -0.015734     -0.069901
      8.24884      5.89543      0.47546         0.056290     -0.015734     -0.069901
      0.47384      1.75509      6.15792        -0.056290      0.015734     -0.069901
      2.19921      7.04183      0.44050        -0.008579      0.062352     -0.063516
      6.52346      0.60869      6.12296         0.008579     -0.062352     -0.063516
      6.56055      4.43396      0.44050        -0.008579     -0.062352     -0.063516
      2.16213      3.21657      6.12296         0.008579      0.062352     -0.063516
      4.95944      4.93485      3.03737         0.108299      0.157926     -0.398282
      3.76324      2.71567      8.71982        -0.108299     -0.157926     -0.398282
      0.59810      6.54093      3.03737         0.108299     -0.157926     -0.398282
      8.12457      1.10959      8.71982        -0.108299      0.157926     -0.398282
      4.40000      4.87738      5.18180        -0.122218      0.160373      0.411664
      4.32268      2.77314     10.86426         0.122218     -0.160373      0.411664
      0.03866      6.59841      5.18180        -0.122218     -0.160373      0.411664
      8.68401      1.05212     10.86426         0.122218      0.160373      0.411664
      2.37244      2.12406      1.72639         0.003386     -0.013013      0.000344
      6.35023      5.52646      7.40884        -0.003386      0.013013      0.000344
      6.73378      1.70120      1.72639         0.003386      0.013013      0.000344
      1.98889      5.94933      7.40884        -0.003386     -0.013013      0.000344
      2.81168      6.04831      0.94442         0.009980     -0.000443     -0.009930
      5.91099      1.60222      6.62688        -0.009980      0.000443     -0.009930
      7.17302      5.42748      0.94442         0.009980      0.000443     -0.009930
      1.54966      2.22304      6.62688        -0.009980     -0.000443     -0.009930
      4.70718      4.30298      4.10547         0.021407     -0.290742     -0.024780
      4.01549      3.34754      9.78793        -0.021407      0.290742     -0.024780
      0.34584      7.17281      4.10547         0.021407      0.290742     -0.024780
      8.37683      0.47772      9.78793        -0.021407     -0.290742     -0.024780
      2.98832      1.39735      1.16189         0.037419     -0.042075     -0.031110
      5.73435      6.25318      6.84434        -0.037419      0.042075     -0.031110
      7.34966      2.42791      1.16189         0.037419      0.042075     -0.031110
      1.37301      5.22261      6.84434        -0.037419     -0.042075     -0.031110
      2.37727      5.57205      1.83925        -0.067151     -0.075638      0.139283
      6.34540      2.07847      7.52171         0.067151      0.075638      0.139283
      6.73861      5.90374      1.83925        -0.067151      0.075638      0.139283
      1.98406      1.74679      7.52171         0.067151     -0.075638      0.139283
      4.76269      3.19589      4.08351         0.001032     -0.010403     -0.001815
      3.95998      4.45464      9.76596        -0.001032      0.010403     -0.001815
      0.40136      0.62937      4.08351         0.001032      0.010403     -0.001815
      8.32132      7.02115      9.76596        -0.001032     -0.010403     -0.001815
      0.71609      4.85159      3.43703         0.008192      0.012210     -0.038380
      8.00658      2.79893      9.11949        -0.008192     -0.012210     -0.038380
      5.07743      6.62420      3.43703         0.008192     -0.012210     -0.038380
      3.64524      1.02633      9.11949        -0.008192      0.012210     -0.038380
      0.74117      3.15247      3.10726         0.010916     -0.058375     -0.112608
      7.98150      4.49805      8.78972        -0.010916      0.058375     -0.112608
      5.10251      0.67279      3.10726         0.010916      0.058375     -0.112608
      3.62016      6.97773      8.78972        -0.010916     -0.058375     -0.112608
      1.38574      3.72703      4.57001         0.063587     -0.012264      0.113091
      7.33694      3.92350     10.25247        -0.063587      0.012264      0.113091
      5.74708      0.09823      4.57001         0.063587      0.012264      0.113091
      2.97560      7.55229     10.25247        -0.063587     -0.012264      0.113091
      7.95018      4.68042      4.95999        -0.027075      0.037372      0.060255
      0.77249      2.97011     10.64245         0.027075     -0.037372      0.060255
      3.58884      6.79537      4.95999        -0.027075     -0.037372      0.060255
      5.13383      0.85515     10.64245         0.027075      0.037372      0.060255
      8.13240      3.03149      5.13489        -0.020323     -0.075038      0.106049
      0.59027      4.61903     10.81735         0.020323      0.075038      0.106049
      3.77106      0.79377      5.13489        -0.020323      0.075038      0.106049
      4.95161      6.85675     10.81735         0.020323     -0.075038      0.106049
      0.63090      3.88174      3.85325        -0.048955      0.082062     -0.050642
      8.09177      3.76879      9.53571         0.048955     -0.082062     -0.050642
      4.99224      7.59405      3.85325        -0.048955     -0.082062     -0.050642
      3.73043      0.05648      9.53571         0.048955      0.082062     -0.050642
      8.04581      3.79255      4.44344        -0.014745      0.037006     -0.087988
      0.67686      3.85797     10.12590         0.014745     -0.037006     -0.087988
      3.68447      0.03271      4.44344        -0.014745     -0.037006     -0.087988
      5.03820      7.61781     10.12590         0.014745      0.037006     -0.087988
      4.72373      3.82033      1.25572         0.011577     -0.000575      0.003337
      3.99894      3.83020      6.93818        -0.011577      0.000575      0.003337
      0.36239      0.00493      1.25572         0.011577      0.000575      0.003337
      8.36028      7.64559      6.93818        -0.011577     -0.000575      0.003337
 -----------------------------------------------------------------------------------
    total drift:                                0.000103      0.003105     -0.173398


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.58490651 eV

  energy  without entropy=     -482.60172408  energy(sigma->0) =     -482.59051236

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy =-0.1279012E-01 0.128E-01
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.5728368E+02-0.573E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   3/ 66
  Displacement:        2/  2
  Total:               6/132
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    11.6456356302
 B/A-ratio  =     0.9832693821
 C/A-ratio  =     1.6402787201
 COS(beta)  =    -0.9539445220
  
  Lattice vectors:
  
 A1 = (  -8.7226737817,  -7.7159439689,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000, -11.4507969502)
 A3 = (  17.4453475633,   7.7813640223,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      5 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      4.000000
  0.000000  0.333333  0.250000      4.000000
  0.333333  0.333333  0.250000      4.000000
 -0.333333  0.333333  0.250000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      4.000000
 -0.000327  0.043570  0.021833      4.000000
  0.037888  0.043570  0.021833      4.000000
 -0.038541  0.043570  0.021833      4.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.58: real time    0.59
     LOOP+:  cpu time   24.95: real time   25.08


----------------------------------------- Iteration    8(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    3.30: real time    3.31
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.39: real time    3.39

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.1996120E+00  (-0.7544980E+00)
 number of electron     312.0020695 magnetization 
 augmentation part       51.7981339 magnetization 

 Broyden mixing:
  rms(total) = 0.29478E+00    rms(broyden)= 0.29459E+00
  rms(prec ) = 0.34059E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.02940344
  -Hartree energ DENC   =    -10092.61164245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1344.02366394
  PAW double counting   =     28280.86751215   -29042.40366047
  entropy T*S    EENTRO =         0.01973291
  eigenvalues    EBANDS =     -2582.03991884
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.78451772 eV

  energy without entropy =     -482.80425063  energy(sigma->0) =     -482.79109536


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    4.10: real time    4.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.17: real time    4.18

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.1425612E+00  (-0.4730638E-01)
 number of electron     312.0020659 magnetization 
 augmentation part       51.6186449 magnetization 

 Broyden mixing:
  rms(total) = 0.13453E+00    rms(broyden)= 0.13451E+00
  rms(prec ) = 0.15173E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3974
  1.3974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.02940344
  -Hartree energ DENC   =    -10122.03982414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1345.75336498
  PAW double counting   =     28234.33476629   -28998.03108431
  entropy T*S    EENTRO =         0.01831145
  eigenvalues    EBANDS =     -2552.03728579
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.64195648 eV

  energy without entropy =     -482.66026793  energy(sigma->0) =     -482.64806030


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    3.52: real time    3.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.60: real time    3.61

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.2704455E-01  (-0.8878582E-02)
 number of electron     312.0020659 magnetization 
 augmentation part       51.5715994 magnetization 

 Broyden mixing:
  rms(total) = 0.52661E-01    rms(broyden)= 0.52630E-01
  rms(prec ) = 0.59614E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4305
  1.1670  1.6941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.02940344
  -Hartree energ DENC   =    -10131.76881056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32635562
  PAW double counting   =     28177.82324286   -28940.27260075
  entropy T*S    EENTRO =         0.01708797
  eigenvalues    EBANDS =     -2544.09998210
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61491193 eV

  energy without entropy =     -482.63199989  energy(sigma->0) =     -482.62060792


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    4.29: real time    4.30
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.36: real time    4.38

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.4281629E-02  (-0.1311503E-02)
 number of electron     312.0020652 magnetization 
 augmentation part       51.5892722 magnetization 

 Broyden mixing:
  rms(total) = 0.21586E-01    rms(broyden)= 0.21578E-01
  rms(prec ) = 0.24324E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4144
  2.2216  1.0108  1.0108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.02940344
  -Hartree energ DENC   =    -10130.76294421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.24199683
  PAW double counting   =     28151.73694659   -28913.43515393
  entropy T*S    EENTRO =         0.01744563
  eigenvalues    EBANDS =     -2545.76871625
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61063030 eV

  energy without entropy =     -482.62807593  energy(sigma->0) =     -482.61644551


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    3.66: real time    3.66
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.73: real time    3.74

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.6170893E-03  (-0.2599799E-03)
 number of electron     312.0020653 magnetization 
 augmentation part       51.5874130 magnetization 

 Broyden mixing:
  rms(total) = 0.63336E-02    rms(broyden)= 0.63296E-02
  rms(prec ) = 0.72418E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3740
  2.2840  1.1336  1.1336  0.9450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.02940344
  -Hartree energ DENC   =    -10132.04558031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31484405
  PAW double counting   =     28140.32632214   -28901.55130480
  entropy T*S    EENTRO =         0.01727769
  eigenvalues    EBANDS =     -2545.03136701
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61001321 eV

  energy without entropy =     -482.62729090  energy(sigma->0) =     -482.61577244


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    3.80: real time    3.80
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.87: real time    3.89

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.7611935E-05  (-0.4083592E-04)
 number of electron     312.0020653 magnetization 
 augmentation part       51.5854055 magnetization 

 Broyden mixing:
  rms(total) = 0.33978E-02    rms(broyden)= 0.33954E-02
  rms(prec ) = 0.38752E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3853
  2.3213  1.5990  1.0662  0.9701  0.9701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.02940344
  -Hartree energ DENC   =    -10132.44646942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33411866
  PAW double counting   =     28140.61172418   -28901.77794780
  entropy T*S    EENTRO =         0.01712976
  eigenvalues    EBANDS =     -2544.70837122
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61002082 eV

  energy without entropy =     -482.62715058  energy(sigma->0) =     -482.61573074


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   7)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    4.29: real time    4.29
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.37: real time    4.38

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.2599455E-05  (-0.5364484E-05)
 number of electron     312.0020653 magnetization 
 augmentation part       51.5866046 magnetization 

 Broyden mixing:
  rms(total) = 0.14257E-02    rms(broyden)= 0.14251E-02
  rms(prec ) = 0.16378E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4517
  2.3872  2.2333  1.1355  1.0059  0.9742  0.9742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.02940344
  -Hartree energ DENC   =    -10132.43100134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32891089
  PAW double counting   =     28141.10351591   -28902.25162164
  entropy T*S    EENTRO =         0.01714288
  eigenvalues    EBANDS =     -2544.73676515
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61002342 eV

  energy without entropy =     -482.62716630  energy(sigma->0) =     -482.61573771


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   8)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    4.14: real time    4.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.22: real time    4.23

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.4398313E-05  (-0.1802723E-05)
 number of electron     312.0020652 magnetization 
 augmentation part       51.5868277 magnetization 

 Broyden mixing:
  rms(total) = 0.46687E-03    rms(broyden)= 0.46655E-03
  rms(prec ) = 0.60058E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4417
  2.5476  2.3144  1.1925  1.1925  0.9111  0.9670  0.9670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.02940344
  -Hartree energ DENC   =    -10132.52185680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33137096
  PAW double counting   =     28141.75559153   -28902.89660231
  entropy T*S    EENTRO =         0.01711768
  eigenvalues    EBANDS =     -2544.65544391
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61002782 eV

  energy without entropy =     -482.62714549  energy(sigma->0) =     -482.61573371


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   9)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    3.72: real time    3.72
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.75: real time    3.76

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.3338159E-06  (-0.3948119E-06)
 number of electron     312.0020652 magnetization 
 augmentation part       51.5868277 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.02940344
  -Hartree energ DENC   =    -10132.56487217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33350469
  PAW double counting   =     28141.94487720   -28903.08369655
  entropy T*S    EENTRO =         0.01710239
  eigenvalues    EBANDS =     -2544.61673873
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61002815 eV

  energy without entropy =     -482.62713054  energy(sigma->0) =     -482.61572895


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8658
   2-  1s   -505.8658
   3-  1s   -505.8724
   4-  1s   -505.8723
   5-  1s   -506.0269
   6-  1s   -506.0269
   7-  1s   -506.0266
   8-  1s   -506.0266
   9-  1s   -506.0316
  10-  1s   -506.0316
  11-  1s   -506.0322
  12-  1s   -506.0322
  13-  1s   -506.1486
  14-  1s   -506.1486
  15-  1s   -506.1449
  16-  1s   -506.1449
  17-  1s   -505.9685
  18-  1s   -505.9685
  19-  1s   -505.9810
  20-  1s   -505.9810
  21-  1s   -505.9159
  22-  1s   -505.9159
  23-  1s   -505.9183
  24-  1s   -505.9183
  25-  1s   -267.2649
  26-  1s   -267.2649
  27-  1s   -267.2497
  28-  1s   -267.2497
  29-  1s   -267.3606
  30-  1s   -267.3607
  31-  1s   -267.3876
  32-  1s   -267.3876
  33-  1s   -267.2713
  34-  1s   -267.2712
  35-  1s   -267.2801
  36-  1s   -267.2800
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.2979
  70-  1s   -378.2979
  71-  1s   -378.3307
  72-  1s   -378.3307
  73-  1s   -376.6033
  74-  1s   -376.6033
  75-  1s   -376.6248
  76-  1s   -376.6248
  77-  1s  -9518.5404  2s  -1151.9845  2p   -997.6348  3s   -123.5688  3p    -77.7662
     
  78-  1s  -9518.5404  2s  -1151.9845  2p   -997.6348  3s   -123.5688  3p    -77.7662
     
  79-  1s  -9518.5473  2s  -1151.9913  2p   -997.6416  3s   -123.5755  3p    -77.7729
     
  80-  1s  -9518.5473  2s  -1151.9913  2p   -997.6416  3s   -123.5755  3p    -77.7729
     

 E-fermi :  -0.6825     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0861      2.00000
      2     -22.0519      2.00000
      3     -21.9528      2.00000
      4     -21.9430      2.00000
      5     -21.8618      2.00000
      6     -21.8582      2.00000
      7     -21.8336      2.00000
      8     -21.8233      2.00000
      9     -21.8174      2.00000
     10     -21.8005      2.00000
     11     -21.7552      2.00000
     12     -21.7401      2.00000
     13     -20.0518      2.00000
     14     -20.0478      2.00000
     15     -20.0202      2.00000
     16     -20.0175      2.00000
     17     -19.8497      2.00000
     18     -19.8014      2.00000
     19     -19.6651      2.00000
     20     -19.6548      2.00000
     21     -19.5915      2.00000
     22     -19.5782      2.00000
     23     -19.5563      2.00000
     24     -19.5430      2.00000
     25     -19.5212      2.00000
     26     -19.4825      2.00000
     27     -19.4598      2.00000
     28     -19.4480      2.00000
     29     -14.4707      2.00000
     30     -14.4697      2.00000
     31     -14.4602      2.00000
     32     -14.4594      2.00000
     33      -9.9375      2.00000
     34      -9.8835      2.00000
     35      -9.8638      2.00000
     36      -9.8053      2.00000
     37      -9.7416      2.00000
     38      -9.6712      2.00000
     39      -9.5970      2.00000
     40      -9.5916      2.00000
     41      -9.2702      2.00000
     42      -9.1525      2.00000
     43      -9.1304      2.00000
     44      -9.0393      2.00000
     45      -8.6064      2.00000
     46      -8.6018      2.00000
     47      -8.5830      2.00000
     48      -8.5691      2.00000
     49      -8.5228      2.00000
     50      -8.5210      2.00000
     51      -8.2616      2.00000
     52      -8.2447      2.00000
     53      -8.2316      2.00000
     54      -8.2240      2.00000
     55      -7.8155      2.00000
     56      -7.6536      2.00000
     57      -7.6303      2.00000
     58      -7.6007      2.00000
     59      -7.5388      2.00000
     60      -7.4427      2.00000
     61      -7.4271      2.00000
     62      -7.4213      2.00000
     63      -7.3521      2.00000
     64      -7.3343      2.00000
     65      -7.1534      2.00000
     66      -7.1439      2.00000
     67      -7.1225      2.00000
     68      -7.0482      2.00000
     69      -6.8118      2.00000
     70      -6.7644      2.00000
     71      -6.7419      2.00000
     72      -6.7283      2.00000
     73      -6.6502      2.00000
     74      -6.5495      2.00000
     75      -6.4863      2.00000
     76      -6.3976      2.00000
     77      -6.2661      2.00000
     78      -6.2078      2.00000
     79      -6.1096      2.00000
     80      -6.0832      2.00000
     81      -6.0553      2.00000
     82      -5.9101      2.00000
     83      -5.7586      2.00000
     84      -5.7180      2.00000
     85      -5.6810      2.00000
     86      -5.6010      2.00000
     87      -5.5770      2.00000
     88      -5.5532      2.00000
     89      -5.4923      2.00000
     90      -5.4510      2.00000
     91      -5.4159      2.00000
     92      -5.3962      2.00000
     93      -5.3010      2.00000
     94      -5.2335      2.00000
     95      -5.1427      2.00000
     96      -5.0653      2.00000
     97      -4.9871      2.00000
     98      -4.9598      2.00000
     99      -4.8250      2.00000
    100      -4.7701      2.00000
    101      -4.7553      2.00000
    102      -4.6335      2.00000
    103      -4.5857      2.00000
    104      -4.5695      2.00000
    105      -4.5186      2.00000
    106      -4.4825      2.00000
    107      -4.4397      2.00000
    108      -4.4196      2.00000
    109      -4.2611      2.00000
    110      -4.2437      2.00000
    111      -4.2037      2.00000
    112      -4.1357      2.00000
    113      -4.0997      2.00000
    114      -3.8966      2.00000
    115      -3.7725      2.00000
    116      -3.7677      2.00000
    117      -3.7467      2.00000
    118      -3.3500      2.00000
    119      -2.9821      2.00000
    120      -2.8445      2.00000
    121      -2.8108      2.00000
    122      -2.7220      2.00000
    123      -2.6728      2.00000
    124      -2.6623      2.00000
    125      -2.5899      2.00000
    126      -2.5063      2.00000
    127      -2.4771      2.00000
    128      -2.4435      2.00000
    129      -2.3612      2.00000
    130      -2.3148      2.00000
    131      -2.2913      2.00000
    132      -2.2895      2.00000
    133      -2.2030      2.00000
    134      -2.1676      2.00000
    135      -2.1076      2.00000
    136      -2.0873      2.00000
    137      -2.0769      2.00000
    138      -2.0550      2.00000
    139      -1.8708      2.00000
    140      -1.8648      2.00000
    141      -1.8268      2.00000
    142      -1.6528      2.00000
    143      -1.6465      2.00000
    144      -1.6252      2.00000
    145      -1.3525      2.00000
    146      -1.3064      2.00000
    147      -1.3062      2.00000
    148      -1.2438      2.00000
    149      -1.2410      2.00000
    150      -1.2130      2.00000
    151      -1.1648      2.00000
    152      -1.0574      2.00000
    153      -1.0273      2.00001
    154      -0.8169      2.06721
    155      -0.7458      1.86812
    156      -0.6970      1.24202
    157       3.5915      0.00000
    158       3.6295      0.00000
    159       3.6922      0.00000
    160       3.7619      0.00000
    161       3.7810      0.00000
    162       3.8891      0.00000
    163       4.0244      0.00000
    164       4.0740      0.00000
    165       4.1133      0.00000
    166       4.1259      0.00000
    167       4.2123      0.00000
    168       4.3919      0.00000
    169       4.6190      0.00000
    170       5.1038      0.00000
    171       5.7011      0.00000
    172       5.8609      0.00000
    173       6.0738      0.00000
    174       6.1386      0.00000
    175       6.3192      0.00000
    176       6.3981      0.00000
    177       6.5786      0.00000
    178       6.5972      0.00000
    179       6.7140      0.00000
    180       6.7668      0.00000
    181       6.8679      0.00000
    182       7.1118      0.00000
    183       7.1313      0.00000
    184       7.4104      0.00000
    185       7.4691      0.00000
    186       7.6088      0.00000
    187       7.7294      0.00000
    188       7.7429      0.00000
    189       7.8670      0.00000
    190       7.9210      0.00000
    191       8.0114      0.00000
    192       8.2299      0.00000
    193       8.2314      0.00000
    194       8.2644      0.00000
    195       8.3190      0.00000
    196       8.4376      0.00000
    197       8.5583      0.00000
    198       8.7069      0.00000
    199       8.7352      0.00000
    200       8.7641      0.00000
    201       8.9237      0.00000
    202       9.0861      0.00000
    203       9.2559      0.00000
    204       9.2780      0.00000
    205       9.2787      0.00000
    206       9.3814      0.00000
    207       9.4439      0.00000
    208       9.5943      0.00000
    209       9.7263      0.00000
    210       9.7615      0.00000
    211       9.7646      0.00000
    212       9.9042      0.00000
    213       9.9965      0.00000
    214      10.1730      0.00000
    215      10.1766      0.00000
    216      10.1948      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0659      2.00000
      2     -22.0437      2.00000
      3     -21.9712      2.00000
      4     -21.9578      2.00000
      5     -21.8587      2.00000
      6     -21.8541      2.00000
      7     -21.8320      2.00000
      8     -21.8276      2.00000
      9     -21.8138      2.00000
     10     -21.8043      2.00000
     11     -21.7547      2.00000
     12     -21.7454      2.00000
     13     -20.0505      2.00000
     14     -20.0480      2.00000
     15     -20.0200      2.00000
     16     -20.0179      2.00000
     17     -19.8098      2.00000
     18     -19.7723      2.00000
     19     -19.7073      2.00000
     20     -19.6901      2.00000
     21     -19.5751      2.00000
     22     -19.5615      2.00000
     23     -19.5492      2.00000
     24     -19.5419      2.00000
     25     -19.5194      2.00000
     26     -19.4964      2.00000
     27     -19.4676      2.00000
     28     -19.4571      2.00000
     29     -14.4695      2.00000
     30     -14.4683      2.00000
     31     -14.4613      2.00000
     32     -14.4603      2.00000
     33      -9.9215      2.00000
     34      -9.8913      2.00000
     35      -9.8388      2.00000
     36      -9.8095      2.00000
     37      -9.7194      2.00000
     38      -9.6569      2.00000
     39      -9.6427      2.00000
     40      -9.6180      2.00000
     41      -9.2394      2.00000
     42      -9.1816      2.00000
     43      -9.0576      2.00000
     44      -9.0247      2.00000
     45      -8.6203      2.00000
     46      -8.5988      2.00000
     47      -8.5909      2.00000
     48      -8.5730      2.00000
     49      -8.4773      2.00000
     50      -8.4176      2.00000
     51      -8.2997      2.00000
     52      -8.2588      2.00000
     53      -8.2427      2.00000
     54      -8.1906      2.00000
     55      -8.1114      2.00000
     56      -7.9660      2.00000
     57      -7.5908      2.00000
     58      -7.5277      2.00000
     59      -7.4544      2.00000
     60      -7.4242      2.00000
     61      -7.4120      2.00000
     62      -7.3921      2.00000
     63      -7.3858      2.00000
     64      -7.3518      2.00000
     65      -7.1443      2.00000
     66      -7.1315      2.00000
     67      -7.0786      2.00000
     68      -7.0563      2.00000
     69      -6.7849      2.00000
     70      -6.7308      2.00000
     71      -6.6848      2.00000
     72      -6.6344      2.00000
     73      -6.5888      2.00000
     74      -6.5623      2.00000
     75      -6.4229      2.00000
     76      -6.3951      2.00000
     77      -6.3062      2.00000
     78      -6.2483      2.00000
     79      -6.2108      2.00000
     80      -6.1387      2.00000
     81      -5.9845      2.00000
     82      -5.8550      2.00000
     83      -5.8405      2.00000
     84      -5.7308      2.00000
     85      -5.6885      2.00000
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     87      -5.5853      2.00000
     88      -5.5528      2.00000
     89      -5.5073      2.00000
     90      -5.4917      2.00000
     91      -5.4269      2.00000
     92      -5.4129      2.00000
     93      -5.1947      2.00000
     94      -5.1627      2.00000
     95      -5.1461      2.00000
     96      -5.0739      2.00000
     97      -4.8656      2.00000
     98      -4.8117      2.00000
     99      -4.7860      2.00000
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    110      -4.2294      2.00000
    111      -4.1597      2.00000
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    114      -4.0452      2.00000
    115      -4.0241      2.00000
    116      -3.9787      2.00000
    117      -3.6304      2.00000
    118      -3.2887      2.00000
    119      -3.2716      2.00000
    120      -3.1070      2.00000
    121      -2.6459      2.00000
    122      -2.6416      2.00000
    123      -2.5926      2.00000
    124      -2.5400      2.00000
    125      -2.4790      2.00000
    126      -2.4321      2.00000
    127      -2.4009      2.00000
    128      -2.3947      2.00000
    129      -2.3099      2.00000
    130      -2.2701      2.00000
    131      -2.2415      2.00000
    132      -2.2008      2.00000
    133      -2.1935      2.00000
    134      -2.1640      2.00000
    135      -2.1443      2.00000
    136      -2.1197      2.00000
    137      -2.0765      2.00000
    138      -2.0141      2.00000
    139      -1.9750      2.00000
    140      -1.8613      2.00000
    141      -1.8547      2.00000
    142      -1.7254      2.00000
    143      -1.6688      2.00000
    144      -1.6560      2.00000
    145      -1.3643      2.00000
    146      -1.2941      2.00000
    147      -1.2861      2.00000
    148      -1.2702      2.00000
    149      -1.1887      2.00000
    150      -1.1795      2.00000
    151      -1.0918      2.00000
    152      -1.0401      2.00001
    153      -0.9924      2.00011
    154      -0.9055      2.00709
    155      -0.8502      2.03916
    156      -0.8216      2.06422
    157       3.6009      0.00000
    158       3.6734      0.00000
    159       3.7464      0.00000
    160       3.8126      0.00000
    161       3.8456      0.00000
    162       3.8739      0.00000
    163       3.9522      0.00000
    164       3.9879      0.00000
    165       4.0919      0.00000
    166       4.1529      0.00000
    167       4.2197      0.00000
    168       4.3338      0.00000
    169       4.8230      0.00000
    170       5.2864      0.00000
    171       5.2944      0.00000
    172       5.6492      0.00000
    173       6.0296      0.00000
    174       6.0915      0.00000
    175       6.2617      0.00000
    176       6.3018      0.00000
    177       6.5856      0.00000
    178       6.6040      0.00000
    179       6.7454      0.00000
    180       6.8538      0.00000
    181       6.9323      0.00000
    182       7.0508      0.00000
    183       7.1394      0.00000
    184       7.2957      0.00000
    185       7.4428      0.00000
    186       7.5827      0.00000
    187       7.6273      0.00000
    188       7.8726      0.00000
    189       7.9647      0.00000
    190       7.9950      0.00000
    191       8.1623      0.00000
    192       8.1971      0.00000
    193       8.3438      0.00000
    194       8.4196      0.00000
    195       8.4666      0.00000
    196       8.5281      0.00000
    197       8.6284      0.00000
    198       8.7007      0.00000
    199       8.7907      0.00000
    200       8.9020      0.00000
    201       9.0014      0.00000
    202       9.1229      0.00000
    203       9.1630      0.00000
    204       9.2229      0.00000
    205       9.2466      0.00000
    206       9.2966      0.00000
    207       9.3251      0.00000
    208       9.5368      0.00000
    209       9.6537      0.00000
    210       9.7180      0.00000
    211       9.9628      0.00000
    212      10.0208      0.00000
    213      10.0647      0.00000
    214      10.1004      0.00000
    215      10.1379      0.00000
    216      10.1639      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0614      2.00000
      2     -22.0427      2.00000
      3     -21.9426      2.00000
      4     -21.9287      2.00000
      5     -21.8943      2.00000
      6     -21.8809      2.00000
      7     -21.8293      2.00000
      8     -21.8232      2.00000
      9     -21.8187      2.00000
     10     -21.8049      2.00000
     11     -21.7605      2.00000
     12     -21.7460      2.00000
     13     -20.0490      2.00000
     14     -20.0468      2.00000
     15     -20.0187      2.00000
     16     -20.0168      2.00000
     17     -19.8184      2.00000
     18     -19.7860      2.00000
     19     -19.6628      2.00000
     20     -19.6508      2.00000
     21     -19.6334      2.00000
     22     -19.6196      2.00000
     23     -19.5351      2.00000
     24     -19.5300      2.00000
     25     -19.5064      2.00000
     26     -19.4880      2.00000
     27     -19.4654      2.00000
     28     -19.4537      2.00000
     29     -14.4692      2.00000
     30     -14.4685      2.00000
     31     -14.4609      2.00000
     32     -14.4605      2.00000
     33      -9.8454      2.00000
     34      -9.7956      2.00000
     35      -9.7734      2.00000
     36      -9.7061      2.00000
     37      -9.6742      2.00000
     38      -9.6381      2.00000
     39      -9.5739      2.00000
     40      -9.5267      2.00000
     41      -9.4222      2.00000
     42      -9.2925      2.00000
     43      -9.2447      2.00000
     44      -9.2043      2.00000
     45      -8.7097      2.00000
     46      -8.6951      2.00000
     47      -8.5830      2.00000
     48      -8.5700      2.00000
     49      -8.4453      2.00000
     50      -8.4292      2.00000
     51      -8.2648      2.00000
     52      -8.2571      2.00000
     53      -8.2116      2.00000
     54      -8.1837      2.00000
     55      -8.0543      2.00000
     56      -7.9390      2.00000
     57      -7.5554      2.00000
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     59      -7.4896      2.00000
     60      -7.4607      2.00000
     61      -7.4234      2.00000
     62      -7.3783      2.00000
     63      -7.3612      2.00000
     64      -7.3382      2.00000
     65      -7.1088      2.00000
     66      -7.0974      2.00000
     67      -7.0705      2.00000
     68      -7.0357      2.00000
     69      -6.7323      2.00000
     70      -6.6818      2.00000
     71      -6.6646      2.00000
     72      -6.6225      2.00000
     73      -6.6002      2.00000
     74      -6.5769      2.00000
     75      -6.4924      2.00000
     76      -6.4838      2.00000
     77      -6.3085      2.00000
     78      -6.2976      2.00000
     79      -6.2269      2.00000
     80      -6.2156      2.00000
     81      -6.0035      2.00000
     82      -5.9219      2.00000
     83      -5.7800      2.00000
     84      -5.7521      2.00000
     85      -5.6557      2.00000
     86      -5.5985      2.00000
     87      -5.5789      2.00000
     88      -5.5402      2.00000
     89      -5.5142      2.00000
     90      -5.4550      2.00000
     91      -5.4131      2.00000
     92      -5.3685      2.00000
     93      -5.2124      2.00000
     94      -5.1960      2.00000
     95      -5.0995      2.00000
     96      -5.0967      2.00000
     97      -4.8526      2.00000
     98      -4.8308      2.00000
     99      -4.7714      2.00000
    100      -4.7238      2.00000
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    110      -4.2411      2.00000
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    113      -4.1601      2.00000
    114      -4.0609      2.00000
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    120      -2.9918      2.00000
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    128      -2.3061      2.00000
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    147      -1.2751      2.00000
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    150      -1.1451      2.00000
    151      -1.0647      2.00000
    152      -1.0285      2.00001
    153      -1.0066      2.00005
    154      -0.8856      2.01444
    155      -0.8632      2.02830
    156      -0.8226      2.06346
    157       3.5475      0.00000
    158       3.5720      0.00000
    159       3.7205      0.00000
    160       3.7587      0.00000
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    170       5.3491      0.00000
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    173       6.0282      0.00000
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    179       6.5725      0.00000
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    183       7.1228      0.00000
    184       7.1962      0.00000
    185       7.6622      0.00000
    186       7.6804      0.00000
    187       7.8111      0.00000
    188       7.9176      0.00000
    189       7.9360      0.00000
    190       8.0561      0.00000
    191       8.0910      0.00000
    192       8.1274      0.00000
    193       8.2222      0.00000
    194       8.2394      0.00000
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    196       8.5056      0.00000
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    204       9.2048      0.00000
    205       9.2537      0.00000
    206       9.4709      0.00000
    207       9.5538      0.00000
    208       9.6826      0.00000
    209       9.7478      0.00000
    210       9.8052      0.00000
    211       9.8847      0.00000
    212       9.9220      0.00000
    213       9.9903      0.00000
    214      10.0893      0.00000
    215      10.1245      0.00000
    216      10.2172      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0522      2.00000
      2     -22.0341      2.00000
      3     -21.9426      2.00000
      4     -21.9327      2.00000
      5     -21.8966      2.00000
      6     -21.8857      2.00000
      7     -21.8342      2.00000
      8     -21.8280      2.00000
      9     -21.8189      2.00000
     10     -21.8003      2.00000
     11     -21.7646      2.00000
     12     -21.7484      2.00000
     13     -20.0486      2.00000
     14     -20.0469      2.00000
     15     -20.0185      2.00000
     16     -20.0167      2.00000
     17     -19.7926      2.00000
     18     -19.7579      2.00000
     19     -19.6943      2.00000
     20     -19.6660      2.00000
     21     -19.6144      2.00000
     22     -19.6051      2.00000
     23     -19.5459      2.00000
     24     -19.5410      2.00000
     25     -19.5183      2.00000
     26     -19.4830      2.00000
     27     -19.4757      2.00000
     28     -19.4521      2.00000
     29     -14.4688      2.00000
     30     -14.4680      2.00000
     31     -14.4612      2.00000
     32     -14.4606      2.00000
     33      -9.8364      2.00000
     34      -9.8049      2.00000
     35      -9.7555      2.00000
     36      -9.7155      2.00000
     37      -9.6385      2.00000
     38      -9.6272      2.00000
     39      -9.5853      2.00000
     40      -9.5589      2.00000
     41      -9.3847      2.00000
     42      -9.2984      2.00000
     43      -9.2663      2.00000
     44      -9.2212      2.00000
     45      -8.7270      2.00000
     46      -8.6982      2.00000
     47      -8.5919      2.00000
     48      -8.5695      2.00000
     49      -8.4190      2.00000
     50      -8.3654      2.00000
     51      -8.2965      2.00000
     52      -8.2766      2.00000
     53      -8.2109      2.00000
     54      -8.1397      2.00000
     55      -8.1056      2.00000
     56      -7.9673      2.00000
     57      -7.5580      2.00000
     58      -7.5268      2.00000
     59      -7.4880      2.00000
     60      -7.4637      2.00000
     61      -7.4033      2.00000
     62      -7.3735      2.00000
     63      -7.3655      2.00000
     64      -7.3362      2.00000
     65      -7.1045      2.00000
     66      -7.0871      2.00000
     67      -7.0786      2.00000
     68      -7.0424      2.00000
     69      -6.7561      2.00000
     70      -6.6932      2.00000
     71      -6.6829      2.00000
     72      -6.6472      2.00000
     73      -6.5693      2.00000
     74      -6.5487      2.00000
     75      -6.4779      2.00000
     76      -6.4290      2.00000
     77      -6.3149      2.00000
     78      -6.3034      2.00000
     79      -6.2468      2.00000
     80      -6.2079      2.00000
     81      -5.9957      2.00000
     82      -5.9210      2.00000
     83      -5.8187      2.00000
     84      -5.7752      2.00000
     85      -5.6431      2.00000
     86      -5.6031      2.00000
     87      -5.5756      2.00000
     88      -5.5511      2.00000
     89      -5.5032      2.00000
     90      -5.4706      2.00000
     91      -5.4197      2.00000
     92      -5.3607      2.00000
     93      -5.2262      2.00000
     94      -5.1639      2.00000
     95      -5.1195      2.00000
     96      -5.1040      2.00000
     97      -4.8927      2.00000
     98      -4.8319      2.00000
     99      -4.7786      2.00000
    100      -4.7391      2.00000
    101      -4.6977      2.00000
    102      -4.6693      2.00000
    103      -4.6235      2.00000
    104      -4.6127      2.00000
    105      -4.5824      2.00000
    106      -4.5141      2.00000
    107      -4.4618      2.00000
    108      -4.4269      2.00000
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    138      -1.9897      2.00000
    139      -1.9557      2.00000
    140      -1.9278      2.00000
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    153      -0.9536      2.00086
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    155      -0.8314      2.05627
    156      -0.7692      2.01065
    157       3.5911      0.00000
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    159       3.6989      0.00000
    160       3.7625      0.00000
    161       3.8198      0.00000
    162       3.8792      0.00000
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    165       4.1309      0.00000
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    195       8.4283      0.00000
    196       8.4793      0.00000
    197       8.6127      0.00000
    198       8.6636      0.00000
    199       8.8274      0.00000
    200       8.9411      0.00000
    201       9.0578      0.00000
    202       9.1179      0.00000
    203       9.1655      0.00000
    204       9.2774      0.00000
    205       9.3024      0.00000
    206       9.4092      0.00000
    207       9.5219      0.00000
    208       9.5726      0.00000
    209       9.6636      0.00000
    210       9.7418      0.00000
    211       9.8112      0.00000
    212       9.8975      0.00000
    213       9.9818      0.00000
    214      10.0258      0.00000
    215      10.1103      0.00000
    216      10.1505      0.00000

 k-point     5 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0394      2.00000
      3     -21.9548      2.00000
      4     -21.9394      2.00000
      5     -21.8825      2.00000
      6     -21.8784      2.00000
      7     -21.8348      2.00000
      8     -21.8280      2.00000
      9     -21.8196      2.00000
     10     -21.8057      2.00000
     11     -21.7669      2.00000
     12     -21.7456      2.00000
     13     -20.0486      2.00000
     14     -20.0468      2.00000
     15     -20.0186      2.00000
     16     -20.0168      2.00000
     17     -19.7800      2.00000
     18     -19.7679      2.00000
     19     -19.6949      2.00000
     20     -19.6833      2.00000
     21     -19.6041      2.00000
     22     -19.5914      2.00000
     23     -19.5486      2.00000
     24     -19.5432      2.00000
     25     -19.5166      2.00000
     26     -19.4920      2.00000
     27     -19.4770      2.00000
     28     -19.4473      2.00000
     29     -14.4687      2.00000
     30     -14.4680      2.00000
     31     -14.4612      2.00000
     32     -14.4607      2.00000
     33      -9.8350      2.00000
     34      -9.8070      2.00000
     35      -9.7554      2.00000
     36      -9.7154      2.00000
     37      -9.6380      2.00000
     38      -9.6256      2.00000
     39      -9.5857      2.00000
     40      -9.5596      2.00000
     41      -9.3852      2.00000
     42      -9.2996      2.00000
     43      -9.2654      2.00000
     44      -9.2198      2.00000
     45      -8.7166      2.00000
     46      -8.7074      2.00000
     47      -8.5854      2.00000
     48      -8.5754      2.00000
     49      -8.4045      2.00000
     50      -8.3558      2.00000
     51      -8.3085      2.00000
     52      -8.2764      2.00000
     53      -8.2101      2.00000
     54      -8.1341      2.00000
     55      -8.1158      2.00000
     56      -8.0058      2.00000
     57      -7.5248      2.00000
     58      -7.5164      2.00000
     59      -7.4963      2.00000
     60      -7.4733      2.00000
     61      -7.3985      2.00000
     62      -7.3732      2.00000
     63      -7.3641      2.00000
     64      -7.3444      2.00000
     65      -7.1025      2.00000
     66      -7.0949      2.00000
     67      -7.0678      2.00000
     68      -7.0473      2.00000
     69      -6.7505      2.00000
     70      -6.6883      2.00000
     71      -6.6683      2.00000
     72      -6.6420      2.00000
     73      -6.5790      2.00000
     74      -6.5591      2.00000
     75      -6.4771      2.00000
     76      -6.4293      2.00000
     77      -6.3300      2.00000
     78      -6.3148      2.00000
     79      -6.2433      2.00000
     80      -6.1939      2.00000
     81      -5.9842      2.00000
     82      -5.9340      2.00000
     83      -5.8069      2.00000
     84      -5.7840      2.00000
     85      -5.6477      2.00000
     86      -5.6202      2.00000
     87      -5.5634      2.00000
     88      -5.5276      2.00000
     89      -5.5097      2.00000
     90      -5.4819      2.00000
     91      -5.4180      2.00000
     92      -5.3627      2.00000
     93      -5.2205      2.00000
     94      -5.1640      2.00000
     95      -5.1178      2.00000
     96      -5.1040      2.00000
     97      -4.8843      2.00000
     98      -4.8291      2.00000
     99      -4.7743      2.00000
    100      -4.7385      2.00000
    101      -4.6964      2.00000
    102      -4.6700      2.00000
    103      -4.6277      2.00000
    104      -4.6136      2.00000
    105      -4.5854      2.00000
    106      -4.5141      2.00000
    107      -4.4646      2.00000
    108      -4.4262      2.00000
    109      -4.2657      2.00000
    110      -4.2487      2.00000
    111      -4.2397      2.00000
    112      -4.2190      2.00000
    113      -4.1150      2.00000
    114      -4.0450      2.00000
    115      -4.0130      2.00000
    116      -3.8851      2.00000
    117      -3.3374      2.00000
    118      -3.1327      2.00000
    119      -2.9338      2.00000
    120      -2.8800      2.00000
    121      -2.8016      2.00000
    122      -2.7626      2.00000
    123      -2.6169      2.00000
    124      -2.5323      2.00000
    125      -2.4780      2.00000
    126      -2.4228      2.00000
    127      -2.3680      2.00000
    128      -2.3376      2.00000
    129      -2.3005      2.00000
    130      -2.2718      2.00000
    131      -2.2448      2.00000
    132      -2.2126      2.00000
    133      -2.1766      2.00000
    134      -2.1155      2.00000
    135      -2.0793      2.00000
    136      -2.0473      2.00000
    137      -2.0155      2.00000
    138      -1.9915      2.00000
    139      -1.9666      2.00000
    140      -1.9285      2.00000
    141      -1.8618      2.00000
    142      -1.7974      2.00000
    143      -1.7540      2.00000
    144      -1.7353      2.00000
    145      -1.4821      2.00000
    146      -1.4473      2.00000
    147      -1.3434      2.00000
    148      -1.2888      2.00000
    149      -1.2338      2.00000
    150      -1.1674      2.00000
    151      -1.1320      2.00000
    152      -1.1041      2.00000
    153      -0.9577      2.00070
    154      -0.8911      2.01198
    155      -0.8290      2.05836
    156      -0.7798      2.04422
    157       3.5974      0.00000
    158       3.6351      0.00000
    159       3.7012      0.00000
    160       3.7601      0.00000
    161       3.8284      0.00000
    162       3.8746      0.00000
    163       3.9043      0.00000
    164       3.9485      0.00000
    165       4.1313      0.00000
    166       4.2142      0.00000
    167       4.2656      0.00000
    168       4.3295      0.00000
    169       5.0702      0.00000
    170       5.4319      0.00000
    171       5.5043      0.00000
    172       5.7081      0.00000
    173       5.8453      0.00000
    174       5.9930      0.00000
    175       6.0473      0.00000
    176       6.1668      0.00000
    177       6.3471      0.00000
    178       6.3973      0.00000
    179       6.4588      0.00000
    180       6.6053      0.00000
    181       7.0561      0.00000
    182       7.1047      0.00000
    183       7.2686      0.00000
    184       7.3406      0.00000
    185       7.6642      0.00000
    186       7.7617      0.00000
    187       7.8524      0.00000
    188       7.9478      0.00000
    189       8.0342      0.00000
    190       8.0702      0.00000
    191       8.1445      0.00000
    192       8.2214      0.00000
    193       8.3396      0.00000
    194       8.3695      0.00000
    195       8.4282      0.00000
    196       8.4782      0.00000
    197       8.6128      0.00000
    198       8.6657      0.00000
    199       8.8249      0.00000
    200       8.9448      0.00000
    201       9.0434      0.00000
    202       9.1098      0.00000
    203       9.1695      0.00000
    204       9.2723      0.00000
    205       9.3052      0.00000
    206       9.4152      0.00000
    207       9.4964      0.00000
    208       9.5714      0.00000
    209       9.6580      0.00000
    210       9.7519      0.00000
    211       9.8191      0.00000
    212       9.9012      0.00000
    213       9.9902      0.00000
    214      10.0394      0.00000
    215      10.1071      0.00000
    216      10.1512      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.965 -15.839   0.100   0.036   0.031  -0.126  -0.045  -0.038
-15.839  19.376  -0.127  -0.046  -0.039   0.161   0.058   0.049
  0.100  -0.127  -9.508  -0.016  -0.070  11.620   0.021   0.094
  0.036  -0.046  -0.016  -9.406  -0.030   0.021  11.484   0.040
  0.031  -0.039  -0.070  -0.030  -9.402   0.094   0.040  11.478
 -0.126   0.161  11.620   0.021   0.094 -14.092  -0.028  -0.126
 -0.045   0.058   0.021  11.484   0.040  -0.028 -13.910  -0.054
 -0.038   0.049   0.094   0.040  11.478  -0.126  -0.054 -13.901
 total augmentation occupancy for first ion, spin component:           1
  2.758   0.467  -0.417  -0.136  -0.159  -0.184  -0.061  -0.068
  0.467   0.154  -0.365  -0.126  -0.124  -0.095  -0.032  -0.034
 -0.417  -0.365   2.458   0.163   0.182   0.432   0.058   0.120
 -0.136  -0.126   0.163   2.021  -0.018   0.058   0.215   0.028
 -0.159  -0.124   0.182  -0.018   2.194   0.121   0.028   0.252
 -0.184  -0.095   0.432   0.058   0.121   0.094   0.018   0.033
 -0.061  -0.032   0.058   0.215   0.028   0.018   0.031   0.006
 -0.068  -0.034   0.120   0.028   0.252   0.033   0.006   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.571   3.557   0.000   5.129
  2        1.571   3.557   0.000   5.129
  3        1.572   3.566   0.000   5.138
  4        1.572   3.566   0.000   5.138
  5        1.569   3.552   0.000   5.121
  6        1.569   3.552   0.000   5.122
  7        1.570   3.559   0.000   5.129
  8        1.570   3.558   0.000   5.128
  9        1.572   3.566   0.000   5.138
 10        1.572   3.566   0.000   5.138
 11        1.571   3.558   0.000   5.129
 12        1.571   3.558   0.000   5.130
 13        1.571   3.563   0.000   5.133
 14        1.571   3.563   0.000   5.133
 15        1.570   3.554   0.000   5.124
 16        1.570   3.554   0.000   5.124
 17        1.570   3.560   0.000   5.130
 18        1.570   3.560   0.000   5.130
 19        1.570   3.563   0.000   5.133
 20        1.570   3.563   0.000   5.133
 21        1.570   3.564   0.000   5.134
 22        1.570   3.563   0.000   5.134
 23        1.570   3.561   0.000   5.132
 24        1.570   3.562   0.000   5.132
 25        0.873   1.702   0.000   2.575
 26        0.873   1.702   0.000   2.575
 27        0.875   1.711   0.000   2.586
 28        0.875   1.711   0.000   2.586
 29        0.876   1.713   0.000   2.589
 30        0.876   1.713   0.000   2.589
 31        0.872   1.701   0.000   2.573
 32        0.872   1.701   0.000   2.573
 33        0.874   1.703   0.000   2.577
 34        0.874   1.703   0.000   2.577
 35        0.874   1.702   0.000   2.576
 36        0.874   1.702   0.000   2.576
 37        0.632   0.045   0.000   0.676
 38        0.632   0.045   0.000   0.676
 39        0.626   0.044   0.000   0.670
 40        0.626   0.044   0.000   0.670
 41        0.627   0.044   0.000   0.671
 42        0.627   0.044   0.000   0.671
 43        0.629   0.045   0.000   0.674
 44        0.629   0.045   0.000   0.674
 45        0.630   0.044   0.000   0.674
 46        0.630   0.044   0.000   0.674
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.655
 50        0.573   0.082   0.000   0.655
 51        0.574   0.083   0.000   0.656
 52        0.574   0.083   0.000   0.656
 53        0.584   0.083   0.000   0.666
 54        0.584   0.083   0.000   0.666
 55        0.582   0.082   0.000   0.664
 56        0.582   0.082   0.000   0.664
 57        0.585   0.080   0.000   0.665
 58        0.585   0.080   0.000   0.665
 59        0.583   0.079   0.000   0.662
 60        0.583   0.079   0.000   0.662
 61        0.622   0.082   0.000   0.703
 62        0.622   0.082   0.000   0.704
 63        0.620   0.081   0.000   0.701
 64        0.620   0.081   0.000   0.701
 65        0.617   0.084   0.000   0.701
 66        0.617   0.084   0.000   0.701
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.217   2.757   0.000   3.973
 70        1.217   2.757   0.000   3.973
 71        1.216   2.756   0.000   3.973
 72        1.216   2.756   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.647   0.000   3.879
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.944 131.264  39.663 249.871

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    2.50: real time    2.50
    STRESS:  cpu time    4.88: real time    4.88
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.71007 -2965.50086 -3818.89853   -20.45734    -0.00012    -0.00021
  Hartree  3196.63869  3660.82163  3275.14183   -16.87101    -0.00002    -0.00004
  E(xc)   -1437.39874 -1434.99930 -1436.87466     0.01504     0.00000    -0.00000
  Local   -3195.34212 -4499.42768 -3309.71639    37.23719     0.00008     0.00020
  n-local  -948.35597  -979.40480  -965.25494     0.20583     0.01252    -0.00027
  augment   313.69467   319.29785   317.86326    -0.02522     0.00000    -0.00000
  Kinetic  5261.21353  5254.22038  5293.35541    -3.30576    -0.04637     0.00049
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.93373     0.20096     0.80972    -3.20127     0.00000     0.00000
  in kB       1.95774     0.42135     1.69772    -6.71207     0.00000     0.00000
  external pressure =        1.36 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.065420053  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000    -0.000980325  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722919103  7.650523916 11.450796950     0.114643746  0.130713679  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.887E+02 -.113E+03   -.886E+02 0.128E+03 0.128E+03   -.119E+02 -.396E+02 -.144E+02   0.135E-02 -.120E-02 0.516E-03
   -.100E+03 0.887E+02 -.113E+03   0.886E+02 -.128E+03 0.128E+03   0.119E+02 0.396E+02 -.144E+02   -.135E-02 0.120E-02 0.516E-03
   0.100E+03 0.933E+02 -.115E+03   -.880E+02 -.133E+03 0.130E+03   -.119E+02 0.400E+02 -.146E+02   -.219E-02 -.130E-03 0.127E-02
   -.100E+03 -.933E+02 -.115E+03   0.880E+02 0.133E+03 0.130E+03   0.119E+02 -.400E+02 -.146E+02   0.219E-02 0.130E-03 0.127E-02
   0.824E+02 -.974E+02 -.104E+03   -.121E+03 0.896E+02 0.116E+03   0.390E+02 0.787E+01 -.116E+02   0.140E-02 -.106E-02 0.839E-03
   -.824E+02 0.974E+02 -.104E+03   0.121E+03 -.896E+02 0.116E+03   -.390E+02 -.787E+01 -.116E+02   -.140E-02 0.106E-02 0.839E-03
   0.844E+02 0.999E+02 -.106E+03   -.124E+03 -.928E+02 0.118E+03   0.393E+02 -.703E+01 -.118E+02   -.778E-03 -.217E-02 0.119E-02
   -.844E+02 -.999E+02 -.106E+03   0.124E+03 0.928E+02 0.118E+03   -.393E+02 0.703E+01 -.118E+02   0.778E-03 0.217E-02 0.119E-02
   -.771E+02 -.899E+02 0.127E+03   0.114E+03 0.781E+02 -.146E+03   -.366E+02 0.117E+02 0.196E+02   0.175E-04 0.200E-02 -.123E-02
   0.771E+02 0.899E+02 0.127E+03   -.114E+03 -.781E+02 -.146E+03   0.366E+02 -.117E+02 0.196E+02   -.175E-04 -.200E-02 -.123E-02
   -.745E+02 0.880E+02 0.125E+03   0.110E+03 -.757E+02 -.144E+03   -.362E+02 -.124E+02 0.193E+02   -.507E-03 0.112E-02 -.656E-03
   0.745E+02 -.880E+02 0.125E+03   -.110E+03 0.757E+02 -.144E+03   0.362E+02 0.124E+02 0.193E+02   0.507E-03 -.112E-02 -.656E-03
   -.638E+02 -.774E+02 0.129E+03   0.467E+02 0.110E+03 -.148E+03   0.170E+02 -.328E+02 0.196E+02   0.232E-02 0.884E-04 -.128E-02
   0.638E+02 0.774E+02 0.129E+03   -.467E+02 -.110E+03 -.148E+03   -.170E+02 0.328E+02 0.196E+02   -.232E-02 -.884E-04 -.128E-02
   -.644E+02 0.731E+02 0.126E+03   0.476E+02 -.106E+03 -.146E+03   0.169E+02 0.326E+02 0.192E+02   -.145E-02 0.876E-03 -.580E-03
   0.644E+02 -.731E+02 0.126E+03   -.476E+02 0.106E+03 -.146E+03   -.169E+02 -.326E+02 0.192E+02   0.145E-02 -.876E-03 -.580E-03
   -.820E+02 -.160E+03 -.494E+01   0.913E+02 0.183E+03 -.285E+02   -.934E+01 -.228E+02 0.335E+02   -.564E-03 0.399E-03 0.129E-03
   0.820E+02 0.160E+03 -.494E+01   -.913E+02 -.183E+03 -.285E+02   0.934E+01 0.228E+02 0.335E+02   0.564E-03 -.399E-03 0.129E-03
   -.819E+02 0.160E+03 -.473E+01   0.912E+02 -.182E+03 -.289E+02   -.928E+01 0.228E+02 0.336E+02   0.103E-03 0.124E-02 -.723E-03
   0.819E+02 -.160E+03 -.473E+01   -.912E+02 0.182E+03 -.289E+02   0.928E+01 -.228E+02 0.336E+02   -.103E-03 -.124E-02 -.723E-03
   0.996E+01 -.161E+03 0.341E+01   -.198E+02 0.185E+03 0.306E+02   0.983E+01 -.244E+02 -.340E+02   0.360E-03 0.650E-03 0.842E-03
   -.996E+01 0.161E+03 0.341E+01   0.198E+02 -.185E+03 0.306E+02   -.983E+01 0.244E+02 -.340E+02   -.360E-03 -.650E-03 0.842E-03
   0.994E+01 0.161E+03 0.486E+01   -.198E+02 -.186E+03 0.288E+02   0.984E+01 0.245E+02 -.337E+02   -.254E-03 0.122E-02 -.166E-03
   -.994E+01 -.161E+03 0.486E+01   0.198E+02 0.186E+03 0.288E+02   -.984E+01 -.245E+02 -.337E+02   0.254E-03 -.122E-02 -.166E-03
   -.583E+02 0.796E+02 0.406E+02   0.626E+02 -.844E+02 -.445E+02   -.441E+01 0.491E+01 0.396E+01   0.104E-02 -.516E-03 0.912E-04
   0.583E+02 -.796E+02 0.406E+02   -.626E+02 0.844E+02 -.445E+02   0.441E+01 -.491E+01 0.396E+01   -.104E-02 0.516E-03 0.912E-04
   -.592E+02 -.827E+02 0.414E+02   0.637E+02 0.878E+02 -.455E+02   -.437E+01 -.496E+01 0.394E+01   -.130E-02 -.814E-03 0.705E-03
   0.592E+02 0.827E+02 0.414E+02   -.637E+02 -.878E+02 -.455E+02   0.437E+01 0.496E+01 0.394E+01   0.130E-02 0.814E-03 0.705E-03
   0.428E+02 0.396E+02 -.931E+02   -.459E+02 -.431E+02 0.996E+02   0.299E+01 0.345E+01 -.635E+01   0.101E-02 0.890E-03 -.453E-03
   -.428E+02 -.396E+02 -.931E+02   0.459E+02 0.431E+02 0.996E+02   -.299E+01 -.345E+01 -.635E+01   -.101E-02 -.890E-03 -.452E-03
   0.422E+02 -.380E+02 -.911E+02   -.451E+02 0.413E+02 0.974E+02   0.302E+01 -.341E+01 -.638E+01   -.753E-03 0.458E-03 0.212E-03
   -.422E+02 0.380E+02 -.911E+02   0.451E+02 -.413E+02 0.974E+02   -.302E+01 0.341E+01 -.638E+01   0.753E-03 -.458E-03 0.212E-03
   -.272E+02 0.110E+03 -.398E+01   0.275E+02 -.118E+03 0.373E+01   -.297E+00 0.776E+01 0.177E+00   -.388E-03 -.289E-03 0.272E-03
   0.272E+02 -.110E+03 -.398E+01   -.275E+02 0.118E+03 0.373E+01   0.297E+00 -.776E+01 0.177E+00   0.388E-03 0.289E-03 0.272E-03
   -.270E+02 -.111E+03 -.538E+01   0.273E+02 0.118E+03 0.533E+01   -.283E+00 -.778E+01 0.125E+00   0.368E-03 0.857E-03 -.428E-03
   0.270E+02 0.111E+03 -.538E+01   -.273E+02 -.118E+03 0.533E+01   0.283E+00 0.778E+01 0.125E+00   -.368E-03 -.857E-03 -.428E-03
   -.328E+02 0.359E+02 0.227E+02   0.361E+02 -.397E+02 -.257E+02   -.319E+01 0.373E+01 0.295E+01   0.285E-03 -.215E-03 -.413E-04
   0.328E+02 -.359E+02 0.227E+02   -.361E+02 0.397E+02 -.257E+02   0.319E+01 -.373E+01 0.295E+01   -.285E-03 0.215E-03 -.413E-04
   -.325E+02 -.362E+02 0.222E+02   0.356E+02 0.398E+02 -.251E+02   -.312E+01 -.370E+01 0.289E+01   -.260E-03 -.205E-03 0.171E-03
   0.325E+02 0.362E+02 0.222E+02   -.356E+02 -.398E+02 -.251E+02   0.312E+01 0.370E+01 0.289E+01   0.260E-03 0.205E-03 0.171E-03
   0.201E+02 0.209E+02 -.458E+02   -.223E+02 -.234E+02 0.504E+02   0.221E+01 0.247E+01 -.464E+01   0.296E-03 0.255E-03 -.109E-03
   -.201E+02 -.209E+02 -.458E+02   0.223E+02 0.234E+02 0.504E+02   -.221E+01 -.247E+01 -.464E+01   -.296E-03 -.255E-03 -.109E-03
   0.202E+02 -.206E+02 -.458E+02   -.224E+02 0.231E+02 0.505E+02   0.223E+01 -.246E+01 -.469E+01   -.227E-03 0.182E-03 0.904E-04
   -.202E+02 0.206E+02 -.458E+02   0.224E+02 -.231E+02 0.505E+02   -.223E+01 0.246E+01 -.469E+01   0.227E-03 -.182E-03 0.904E-04
   -.705E+01 0.547E+02 -.706E+00   0.736E+01 -.604E+02 0.595E+00   -.310E+00 0.570E+01 0.923E-01   -.453E-04 -.354E-03 0.718E-05
   0.705E+01 -.547E+02 -.706E+00   -.736E+01 0.604E+02 0.595E+00   0.310E+00 -.570E+01 0.923E-01   0.453E-04 0.354E-03 0.718E-05
   -.714E+01 -.548E+02 -.782E+00   0.745E+01 0.605E+02 0.697E+00   -.313E+00 -.569E+01 0.969E-01   0.725E-04 0.188E-03 -.585E-04
   0.714E+01 0.548E+02 -.782E+00   -.745E+01 -.605E+02 0.697E+00   0.313E+00 0.569E+01 0.969E-01   -.725E-04 -.188E-03 -.585E-04
   -.116E+02 -.277E+02 0.233E+02   0.121E+02 0.336E+02 -.259E+02   -.518E+00 -.592E+01 0.257E+01   0.405E-04 -.548E-04 -.542E-05
   0.116E+02 0.277E+02 0.233E+02   -.121E+02 -.336E+02 -.259E+02   0.518E+00 0.592E+01 0.257E+01   -.405E-04 0.548E-04 -.541E-05
   -.119E+02 0.279E+02 0.235E+02   0.124E+02 -.339E+02 -.261E+02   -.501E+00 0.594E+01 0.258E+01   -.133E-03 0.418E-03 0.170E-04
   0.119E+02 -.279E+02 0.235E+02   -.124E+02 0.339E+02 -.261E+02   0.501E+00 -.594E+01 0.258E+01   0.133E-03 -.418E-03 0.170E-04
   0.359E+01 0.245E+02 0.305E+02   -.284E+01 -.291E+02 -.353E+02   -.721E+00 0.465E+01 0.480E+01   0.459E-04 -.128E-03 0.111E-03
   -.359E+01 -.245E+02 0.305E+02   0.284E+01 0.291E+02 -.353E+02   0.721E+00 -.465E+01 0.480E+01   -.459E-04 0.128E-03 0.111E-03
   0.361E+01 -.242E+02 0.305E+02   -.291E+01 0.289E+02 -.352E+02   -.734E+00 -.464E+01 0.478E+01   -.101E-03 -.103E-03 0.131E-03
   -.361E+01 0.242E+02 0.305E+02   0.291E+01 -.289E+02 -.352E+02   0.734E+00 0.464E+01 0.478E+01   0.101E-03 0.103E-03 0.131E-03
   -.390E+02 0.684E+00 -.191E+02   0.438E+02 -.167E+01 0.237E+02   -.474E+01 0.958E+00 -.458E+01   0.153E-03 -.124E-03 -.111E-03
   0.390E+02 -.684E+00 -.191E+02   -.438E+02 0.167E+01 0.237E+02   0.474E+01 -.958E+00 -.458E+01   -.153E-03 0.124E-03 -.111E-03
   -.388E+02 -.916E+00 -.190E+02   0.435E+02 0.191E+01 0.235E+02   -.470E+01 -.103E+01 -.455E+01   -.278E-03 0.147E-03 -.109E-03
   0.388E+02 0.916E+00 -.190E+02   -.435E+02 -.191E+01 0.235E+02   0.470E+01 0.103E+01 -.455E+01   0.278E-03 -.147E-03 -.109E-03
   0.220E+02 -.368E+02 -.287E+02   -.229E+02 0.430E+02 0.322E+02   0.827E+00 -.616E+01 -.347E+01   -.180E-03 0.171E-04 -.154E-04
   -.220E+02 0.368E+02 -.287E+02   0.229E+02 -.430E+02 0.322E+02   -.827E+00 0.616E+01 -.347E+01   0.180E-03 -.171E-04 -.154E-04
   0.219E+02 0.364E+02 -.286E+02   -.227E+02 -.425E+02 0.320E+02   0.837E+00 0.614E+01 -.346E+01   0.180E-03 0.221E-03 0.341E-04
   -.219E+02 -.364E+02 -.286E+02   0.227E+02 0.425E+02 0.320E+02   -.837E+00 -.614E+01 -.346E+01   -.180E-03 -.221E-03 0.341E-04
   0.157E+02 0.323E+02 -.304E+02   -.153E+02 -.376E+02 0.351E+02   -.430E+00 0.529E+01 -.468E+01   -.170E-03 -.185E-03 -.155E-03
   -.157E+02 -.323E+02 -.304E+02   0.153E+02 0.376E+02 0.351E+02   0.430E+00 -.529E+01 -.468E+01   0.170E-03 0.185E-03 -.155E-03
   0.156E+02 -.322E+02 -.307E+02   -.152E+02 0.375E+02 0.353E+02   -.439E+00 -.528E+01 -.466E+01   0.191E-03 -.116E-03 -.445E-04
   -.156E+02 0.322E+02 -.307E+02   0.152E+02 -.375E+02 0.353E+02   0.439E+00 0.528E+01 -.466E+01   -.191E-03 0.116E-03 -.445E-04
   -.507E+02 0.129E+00 0.462E+02   0.556E+02 0.354E+00 -.492E+02   -.493E+01 -.509E+00 0.295E+01   0.398E-04 -.668E-03 -.153E-03
   0.507E+02 -.129E+00 0.462E+02   -.556E+02 -.354E+00 -.492E+02   0.493E+01 0.509E+00 0.295E+01   -.400E-04 0.668E-03 -.153E-03
   -.515E+02 -.573E+00 0.464E+02   0.565E+02 0.136E+00 -.494E+02   -.497E+01 0.421E+00 0.292E+01   -.366E-03 0.125E-02 -.292E-03
   0.515E+02 0.573E+00 0.464E+02   -.565E+02 -.136E+00 -.494E+02   0.497E+01 -.421E+00 0.292E+01   0.366E-03 -.125E-02 -.292E-03
   0.140E+03 0.207E+02 0.435E+01   -.168E+03 -.258E+02 -.200E+02   0.275E+02 0.515E+01 0.156E+02   -.360E-03 -.107E-02 -.596E-03
   -.140E+03 -.207E+02 0.435E+01   0.168E+03 0.258E+02 -.200E+02   -.275E+02 -.515E+01 0.156E+02   0.360E-03 0.107E-02 -.596E-03
   0.140E+03 -.195E+02 0.373E+01   -.168E+03 0.244E+02 -.192E+02   0.276E+02 -.479E+01 0.155E+02   0.907E-03 0.144E-03 -.346E-03
   -.140E+03 0.195E+02 0.373E+01   0.168E+03 -.244E+02 -.192E+02   -.276E+02 0.479E+01 0.155E+02   -.907E-03 -.144E-03 -.346E-03
   -.310E+02 0.545E+01 -.834E+00   0.303E+02 -.559E+01 0.753E+00   0.630E+00 0.141E+00 0.825E-01   -.112E-02 -.622E-03 -.376E-03
   0.310E+02 -.545E+01 -.834E+00   -.303E+02 0.559E+01 0.753E+00   -.630E+00 -.141E+00 0.825E-01   0.112E-02 0.622E-03 -.376E-03
   -.310E+02 -.565E+01 -.138E+01   0.304E+02 0.580E+01 0.123E+01   0.653E+00 -.150E+00 0.148E+00   0.101E-02 -.285E-03 0.556E-03
   0.310E+02 0.565E+01 -.138E+01   -.304E+02 -.580E+01 0.123E+01   -.653E+00 0.150E+00 0.148E+00   -.101E-02 0.285E-03 0.556E-03
 -----------------------------------------------------------------------------------------------
   0.748E-03 0.316E-02 -.869E+02   -.366E-12 -.304E-12 -.270E-12   0.000E+00 0.000E+00 0.868E+02   -.106E-05 -.195E-08 -.148E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.26197      2.05292        -0.143822     -0.176731     -0.029518
      5.85174      4.45397      7.77832         0.143822      0.176731     -0.029518
      7.23227      0.63906      2.05292         0.130851     -0.181223      0.035449
      1.49040      7.07688      7.77832        -0.130851      0.181223      0.035449
      1.17849      1.79791      2.03720         0.131755      0.098033     -0.009896
      7.54419      5.91804      7.76259        -0.131755     -0.098033     -0.009896
      5.53982      2.07774      2.03720        -0.136720      0.084827      0.014359
      3.18285      5.63820      7.76259         0.136720     -0.084827      0.014359
      3.88750      5.60951      0.47905         0.172955     -0.100625     -0.053212
      4.83517      2.10644      6.20445        -0.172955      0.100625     -0.053212
      8.24884      5.95730      0.47905        -0.173273     -0.103395      0.050585
      0.47384      1.75864      6.20445         0.173273      0.103395      0.050585
      2.19921      7.05832      0.44383        -0.141548      0.174555     -0.064258
      6.52346      0.65762      6.16923         0.141548     -0.174555     -0.064258
      6.56055      4.48316      0.44383         0.143694      0.172555      0.060883
      2.16213      3.23278      6.16923        -0.143694     -0.172555      0.060883
      4.95944      4.97205      3.06032        -0.016749     -0.034429      0.026485
      3.76324      2.74389      8.78572         0.016749      0.034429      0.026485
      0.59810      6.54542      3.06032         0.020558     -0.025478     -0.038082
      8.12457      1.17053      8.78572        -0.020558      0.025478     -0.038082
      4.40000      4.91038      5.22096        -0.019858      0.019604      0.050267
      4.32268      2.80556     10.94636         0.019858     -0.019604      0.050267
      0.03866      6.59870      5.22096         0.019958      0.032222     -0.045770
      8.68401      1.11725     10.94636        -0.019958     -0.032222     -0.045770
      2.37244      2.14186      1.73943        -0.049602      0.128656      0.072781
      6.35023      5.57409      7.46483         0.049602     -0.128656      0.072781
      6.73378      1.75170      1.73943         0.075302      0.164488     -0.100153
      1.98889      5.96424      7.46483        -0.075302     -0.164488     -0.100153
      2.81168      6.06939      0.95156        -0.060034     -0.091465      0.152846
      5.91099      1.64655      6.67695         0.060034      0.091465      0.152846
      7.17302      5.48128      0.95156         0.050358     -0.073562     -0.124785
      1.54966      2.23467      6.67695        -0.050358      0.073562     -0.124785
      4.70718      4.33828      4.13649         0.016961      0.025660     -0.061621
      4.01549      3.37766      9.86189        -0.016961     -0.025660     -0.061621
      0.34584      7.17540      4.13649        -0.018489     -0.002780      0.071933
      8.37683      0.54054      9.86189         0.018489      0.002780      0.071933
      2.98832      1.41976      1.17067         0.056071     -0.051082     -0.045413
      5.73435      6.29618      6.89606        -0.056071      0.051082     -0.045413
      7.34966      2.48304      1.17067        -0.057403     -0.054867      0.046689
      1.37301      5.23291      6.89606         0.057403      0.054867      0.046689
      2.37727      5.58988      1.85315         0.018342      0.013419     -0.031311
      6.34540      2.12606      7.57855        -0.018342     -0.013419     -0.031311
      6.73861      5.95428      1.85315        -0.017622      0.011271      0.030438
      1.98406      1.76167      7.57855         0.017622     -0.011271      0.030438
      4.76269      3.23161      4.11436         0.003226     -0.010901     -0.016056
      3.95998      4.48434      9.83976        -0.003226      0.010901     -0.016056
      0.40136      0.63238      4.11436        -0.003579     -0.012818      0.013632
      8.32132      7.08356      9.83976         0.003579      0.012818      0.013632
      0.71609      4.85696      3.46300        -0.042876     -0.017540      0.011656
      8.00658      2.85898      9.18840         0.042876      0.017540      0.011656
      5.07743      6.66228      3.46300         0.041495     -0.022223     -0.009111
      3.64524      1.05367      9.18840        -0.041495      0.022223     -0.009111
      0.74117      3.15803      3.13074         0.026680     -0.002887     -0.000926
      7.98150      4.55791      8.85614        -0.026680      0.002887     -0.000926
      5.10251      0.71106      3.13074        -0.032434     -0.017847      0.016301
      3.62016      7.00489      8.85614         0.032434      0.017847      0.016301
      1.38574      3.73742      4.60455         0.015906     -0.025188      0.008523
      7.33694      3.97852     10.32994        -0.015906      0.025188      0.008523
      5.74708      0.14134      4.60455        -0.021826     -0.030800     -0.022532
      2.97560      7.57461     10.32994         0.021826      0.030800     -0.022532
      7.95018      4.74004      4.99747        -0.035868      0.009356      0.022111
      0.77249      2.97590     10.72287         0.035868     -0.009356      0.022111
      3.58884      6.82229      4.99747         0.043135      0.017056     -0.025087
      5.13383      0.89366     10.72287        -0.043135     -0.017056     -0.025087
      8.13240      3.09248      5.17369         0.040420     -0.008667     -0.000965
      0.59027      4.62346     10.89909        -0.040420      0.008667     -0.000965
      3.77106      0.82205      5.17369        -0.041656     -0.022357     -0.006487
      4.95161      6.89389     10.89909         0.041656      0.022357     -0.006487
      0.63090      3.88647      3.88237        -0.015184     -0.025912     -0.008380
      8.09177      3.82948      9.60776         0.015184      0.025912     -0.008380
      4.99224      7.63149      3.88237         0.033837     -0.015020      0.006416
      3.73043      0.08445      9.60776        -0.033837      0.015020      0.006416
      8.04581      3.85289      4.47702        -0.002364      0.084724     -0.034970
      0.67686      3.86305     10.20242         0.002364     -0.084724     -0.034970
      3.68447      0.06034      4.47702        -0.018712      0.093241      0.040873
      5.03820      7.65560     10.20242         0.018712     -0.093241      0.040873
      4.72373      3.85576      1.26521         0.002448      0.000152      0.002833
      3.99894      3.86019      6.99060        -0.002448     -0.000152      0.002833
      0.36239      0.00765      1.26521        -0.001091     -0.001492     -0.006526
      8.36028      7.70829      6.99060         0.001091      0.001492     -0.006526
 -----------------------------------------------------------------------------------
    total drift:                                0.000747      0.003156     -0.158802


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.61002815 eV

  energy  without entropy=     -482.62713054  energy(sigma->0) =     -482.61572895

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.2512165E-01-0.251E-01
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.2877777E+02 0.288E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   4/ 66
  Displacement:        1/  2
  Total:               7/132
  Warning from LATTYP: Monoclinic adjustement (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    11.5593615092
 B/A-ratio  =     0.9906080834
 C/A-ratio  =     1.6434293870
 COS(beta)  =    -0.9527058632
  
  Lattice vectors:
  
 A1 = (  -8.7226737817,  -7.5851038622,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000, -11.4507969502)
 A3 = (  17.4453475633,   7.5196838088,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      5 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      4.000000
  0.000000  0.333333  0.250000      4.000000
  0.333333  0.333333  0.250000      4.000000
 -0.333333  0.333333  0.250000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      4.000000
  0.000327  0.043570  0.021833      4.000000
  0.038541  0.043570  0.021833      4.000000
 -0.037888  0.043570  0.021833      4.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.01: real time    0.01
    ORTHCH:  cpu time    0.58: real time    0.58
     LOOP+:  cpu time   43.88: real time   44.05


----------------------------------------- Iteration    9(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    3.69: real time    3.69
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.77: real time    3.78

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.1230119E+00  (-0.7344198E+00)
 number of electron     312.0020654 magnetization 
 augmentation part       51.5904631 magnetization 

 Broyden mixing:
  rms(total) = 0.24223E+00    rms(broyden)= 0.24212E+00
  rms(prec ) = 0.27756E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.02940334
  -Hartree energ DENC   =    -10132.31493037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33409268
  PAW double counting   =     28141.99599297   -28903.13626258
  entropy T*S    EENTRO =         0.01199028
  eigenvalues    EBANDS =     -2544.98371780
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.73303969 eV

  energy without entropy =     -482.74502996  energy(sigma->0) =     -482.73703645


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    3.79: real time    3.79
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.87: real time    3.88

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.7913586E-01  (-0.2075479E-01)
 number of electron     312.0020653 magnetization 
 augmentation part       51.5860149 magnetization 

 Broyden mixing:
  rms(total) = 0.14508E+00    rms(broyden)= 0.14507E+00
  rms(prec ) = 0.16632E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2270
  2.2270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.02940334
  -Hartree energ DENC   =    -10132.58491061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33580908
  PAW double counting   =     28142.67086689   -28903.89338188
  entropy T*S    EENTRO =         0.01601662
  eigenvalues    EBANDS =     -2544.55809907
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.65390383 eV

  energy without entropy =     -482.66992045  energy(sigma->0) =     -482.65924270


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    4.14: real time    4.14
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.22: real time    4.23

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.4159620E-01  (-0.1122160E-01)
 number of electron     312.0020652 magnetization 
 augmentation part       51.5878085 magnetization 

 Broyden mixing:
  rms(total) = 0.39157E-01    rms(broyden)= 0.39109E-01
  rms(prec ) = 0.49044E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4896
  0.7126  2.2666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.02940334
  -Hartree energ DENC   =    -10132.61485049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33543381
  PAW double counting   =     28142.86885306   -28903.94220763
  entropy T*S    EENTRO =         0.01493689
  eigenvalues    EBANDS =     -2544.63426840
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61230763 eV

  energy without entropy =     -482.62724453  energy(sigma->0) =     -482.61728660


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    3.51: real time    3.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.58: real time    3.59

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.7992523E-03  (-0.3117411E-02)
 number of electron     312.0020652 magnetization 
 augmentation part       51.5863396 magnetization 

 Broyden mixing:
  rms(total) = 0.32650E-01    rms(broyden)= 0.32645E-01
  rms(prec ) = 0.39321E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4450
  2.2577  1.0387  1.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.02940334
  -Hartree energ DENC   =    -10132.66170318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33694098
  PAW double counting   =     28142.66777438   -28903.78349193
  entropy T*S    EENTRO =         0.01624599
  eigenvalues    EBANDS =     -2544.54706975
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61150838 eV

  energy without entropy =     -482.62775437  energy(sigma->0) =     -482.61692371


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    3.72: real time    3.72
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.79: real time    3.80

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.1710048E-02  (-0.1057430E-02)
 number of electron     312.0020653 magnetization 
 augmentation part       51.5874604 magnetization 

 Broyden mixing:
  rms(total) = 0.82178E-02    rms(broyden)= 0.81808E-02
  rms(prec ) = 0.95476E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3718
  2.2694  1.0813  1.0681  1.0681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.02940334
  -Hartree energ DENC   =    -10132.53730173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33026675
  PAW double counting   =     28142.38880655   -28903.49899020
  entropy T*S    EENTRO =         0.01708617
  eigenvalues    EBANDS =     -2544.66946101
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.60979833 eV

  energy without entropy =     -482.62688451  energy(sigma->0) =     -482.61549372


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    3.64: real time    3.65
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.72: real time    3.73

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.2087803E-03  (-0.2523060E-03)
 number of electron     312.0020652 magnetization 
 augmentation part       51.5866157 magnetization 

 Broyden mixing:
  rms(total) = 0.43626E-02    rms(broyden)= 0.43605E-02
  rms(prec ) = 0.49772E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4109
  2.1892  1.8782  1.0114  1.0114  0.9642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.02940334
  -Hartree energ DENC   =    -10132.61169972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33492521
  PAW double counting   =     28142.29486363   -28903.43193865
  entropy T*S    EENTRO =         0.01705703
  eigenvalues    EBANDS =     -2544.57300976
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61000711 eV

  energy without entropy =     -482.62706415  energy(sigma->0) =     -482.61569279


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   7)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    3.94: real time    3.95
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.03: real time    4.04

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.2594016E-04  (-0.1007647E-04)
 number of electron     312.0020653 magnetization 
 augmentation part       51.5867215 magnetization 

 Broyden mixing:
  rms(total) = 0.27228E-02    rms(broyden)= 0.27222E-02
  rms(prec ) = 0.32153E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4367
  2.2651  2.1423  1.0678  1.0678  1.0387  1.0387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.02940334
  -Hartree energ DENC   =    -10132.58721068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33383964
  PAW double counting   =     28142.11634128   -28903.25654874
  entropy T*S    EENTRO =         0.01710483
  eigenvalues    EBANDS =     -2544.59335452
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61003305 eV

  energy without entropy =     -482.62713788  energy(sigma->0) =     -482.61573466


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   8)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    3.88: real time    3.88
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.95: real time    3.96

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.5254773E-05  (-0.2149456E-05)
 number of electron     312.0020653 magnetization 
 augmentation part       51.5867402 magnetization 

 Broyden mixing:
  rms(total) = 0.13051E-02    rms(broyden)= 0.13050E-02
  rms(prec ) = 0.15625E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4609
  2.4221  2.4221  1.0384  1.0384  1.1892  1.1892  0.9272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.02940334
  -Hartree energ DENC   =    -10132.58875828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33421783
  PAW double counting   =     28142.04790989   -28903.18679377
  entropy T*S    EENTRO =         0.01709747
  eigenvalues    EBANDS =     -2544.59349607
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61002780 eV

  energy without entropy =     -482.62712527  energy(sigma->0) =     -482.61572696


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   9)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    3.67: real time    3.67
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.74: real time    3.75

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.3900241E-06  (-0.2572425E-05)
 number of electron     312.0020652 magnetization 
 augmentation part       51.5866865 magnetization 

 Broyden mixing:
  rms(total) = 0.45383E-03    rms(broyden)= 0.45227E-03
  rms(prec ) = 0.57426E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4277
  2.4530  2.4530  1.0577  1.0577  1.2421  1.2421  1.0002  0.9159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.02940334
  -Hartree energ DENC   =    -10132.59166649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33448864
  PAW double counting   =     28142.02634139   -28903.16736908
  entropy T*S    EENTRO =         0.01708878
  eigenvalues    EBANDS =     -2544.58870657
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61002819 eV

  energy without entropy =     -482.62711697  energy(sigma->0) =     -482.61572445


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  10)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    3.82: real time    3.82
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.85: real time    3.87

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1306034E-06  (-0.2097564E-06)
 number of electron     312.0020652 magnetization 
 augmentation part       51.5866865 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.02940334
  -Hartree energ DENC   =    -10132.58950628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33441250
  PAW double counting   =     28142.03518668   -28903.17620366
  entropy T*S    EENTRO =         0.01709513
  eigenvalues    EBANDS =     -2544.59080782
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61002832 eV

  energy without entropy =     -482.62712345  energy(sigma->0) =     -482.61572670


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8719
   2-  1s   -505.8719
   3-  1s   -505.8663
   4-  1s   -505.8663
   5-  1s   -506.0260
   6-  1s   -506.0260
   7-  1s   -506.0274
   8-  1s   -506.0274
   9-  1s   -506.0327
  10-  1s   -506.0327
  11-  1s   -506.0311
  12-  1s   -506.0311
  13-  1s   -506.1456
  14-  1s   -506.1456
  15-  1s   -506.1480
  16-  1s   -506.1480
  17-  1s   -505.9807
  18-  1s   -505.9806
  19-  1s   -505.9680
  20-  1s   -505.9680
  21-  1s   -505.9178
  22-  1s   -505.9178
  23-  1s   -505.9156
  24-  1s   -505.9156
  25-  1s   -267.2496
  26-  1s   -267.2496
  27-  1s   -267.2649
  28-  1s   -267.2649
  29-  1s   -267.3875
  30-  1s   -267.3875
  31-  1s   -267.3605
  32-  1s   -267.3605
  33-  1s   -267.2798
  34-  1s   -267.2798
  35-  1s   -267.2710
  36-  1s   -267.2709
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3308
  70-  1s   -378.3308
  71-  1s   -378.2979
  72-  1s   -378.2979
  73-  1s   -376.6246
  74-  1s   -376.6246
  75-  1s   -376.6033
  76-  1s   -376.6033
  77-  1s  -9518.5471  2s  -1151.9911  2p   -997.6414  3s   -123.5754  3p    -77.7727
     
  78-  1s  -9518.5471  2s  -1151.9911  2p   -997.6414  3s   -123.5753  3p    -77.7727
     
  79-  1s  -9518.5400  2s  -1151.9841  2p   -997.6343  3s   -123.5685  3p    -77.7659
     
  80-  1s  -9518.5400  2s  -1151.9841  2p   -997.6343  3s   -123.5685  3p    -77.7659
     

 E-fermi :  -0.6824     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0859      2.00000
      2     -22.0517      2.00000
      3     -21.9527      2.00000
      4     -21.9429      2.00000
      5     -21.8618      2.00000
      6     -21.8582      2.00000
      7     -21.8334      2.00000
      8     -21.8231      2.00000
      9     -21.8172      2.00000
     10     -21.8004      2.00000
     11     -21.7552      2.00000
     12     -21.7401      2.00000
     13     -20.0518      2.00000
     14     -20.0477      2.00000
     15     -20.0203      2.00000
     16     -20.0177      2.00000
     17     -19.8496      2.00000
     18     -19.8013      2.00000
     19     -19.6650      2.00000
     20     -19.6547      2.00000
     21     -19.5915      2.00000
     22     -19.5782      2.00000
     23     -19.5561      2.00000
     24     -19.5429      2.00000
     25     -19.5210      2.00000
     26     -19.4824      2.00000
     27     -19.4598      2.00000
     28     -19.4480      2.00000
     29     -14.4707      2.00000
     30     -14.4697      2.00000
     31     -14.4603      2.00000
     32     -14.4595      2.00000
     33      -9.9375      2.00000
     34      -9.8834      2.00000
     35      -9.8638      2.00000
     36      -9.8053      2.00000
     37      -9.7415      2.00000
     38      -9.6711      2.00000
     39      -9.5970      2.00000
     40      -9.5915      2.00000
     41      -9.2701      2.00000
     42      -9.1525      2.00000
     43      -9.1303      2.00000
     44      -9.0392      2.00000
     45      -8.6063      2.00000
     46      -8.6018      2.00000
     47      -8.5831      2.00000
     48      -8.5691      2.00000
     49      -8.5228      2.00000
     50      -8.5210      2.00000
     51      -8.2616      2.00000
     52      -8.2447      2.00000
     53      -8.2317      2.00000
     54      -8.2241      2.00000
     55      -7.8154      2.00000
     56      -7.6535      2.00000
     57      -7.6302      2.00000
     58      -7.6007      2.00000
     59      -7.5387      2.00000
     60      -7.4427      2.00000
     61      -7.4271      2.00000
     62      -7.4212      2.00000
     63      -7.3520      2.00000
     64      -7.3342      2.00000
     65      -7.1534      2.00000
     66      -7.1438      2.00000
     67      -7.1226      2.00000
     68      -7.0482      2.00000
     69      -6.8117      2.00000
     70      -6.7644      2.00000
     71      -6.7418      2.00000
     72      -6.7282      2.00000
     73      -6.6501      2.00000
     74      -6.5493      2.00000
     75      -6.4862      2.00000
     76      -6.3975      2.00000
     77      -6.2659      2.00000
     78      -6.2077      2.00000
     79      -6.1095      2.00000
     80      -6.0831      2.00000
     81      -6.0552      2.00000
     82      -5.9100      2.00000
     83      -5.7585      2.00000
     84      -5.7179      2.00000
     85      -5.6810      2.00000
     86      -5.6009      2.00000
     87      -5.5769      2.00000
     88      -5.5532      2.00000
     89      -5.4923      2.00000
     90      -5.4509      2.00000
     91      -5.4158      2.00000
     92      -5.3961      2.00000
     93      -5.3009      2.00000
     94      -5.2335      2.00000
     95      -5.1426      2.00000
     96      -5.0652      2.00000
     97      -4.9870      2.00000
     98      -4.9596      2.00000
     99      -4.8249      2.00000
    100      -4.7699      2.00000
    101      -4.7551      2.00000
    102      -4.6333      2.00000
    103      -4.5855      2.00000
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    106      -4.4823      2.00000
    107      -4.4395      2.00000
    108      -4.4194      2.00000
    109      -4.2609      2.00000
    110      -4.2435      2.00000
    111      -4.2035      2.00000
    112      -4.1355      2.00000
    113      -4.0995      2.00000
    114      -3.8964      2.00000
    115      -3.7724      2.00000
    116      -3.7675      2.00000
    117      -3.7465      2.00000
    118      -3.3498      2.00000
    119      -2.9820      2.00000
    120      -2.8444      2.00000
    121      -2.8107      2.00000
    122      -2.7219      2.00000
    123      -2.6728      2.00000
    124      -2.6622      2.00000
    125      -2.5898      2.00000
    126      -2.5062      2.00000
    127      -2.4770      2.00000
    128      -2.4434      2.00000
    129      -2.3611      2.00000
    130      -2.3147      2.00000
    131      -2.2912      2.00000
    132      -2.2894      2.00000
    133      -2.2030      2.00000
    134      -2.1675      2.00000
    135      -2.1076      2.00000
    136      -2.0872      2.00000
    137      -2.0768      2.00000
    138      -2.0549      2.00000
    139      -1.8706      2.00000
    140      -1.8647      2.00000
    141      -1.8268      2.00000
    142      -1.6528      2.00000
    143      -1.6463      2.00000
    144      -1.6252      2.00000
    145      -1.3525      2.00000
    146      -1.3063      2.00000
    147      -1.3061      2.00000
    148      -1.2437      2.00000
    149      -1.2410      2.00000
    150      -1.2130      2.00000
    151      -1.1647      2.00000
    152      -1.0574      2.00000
    153      -1.0273      2.00001
    154      -0.8168      2.06723
    155      -0.7457      1.86817
    156      -0.6969      1.24257
    157       3.5916      0.00000
    158       3.6296      0.00000
    159       3.6923      0.00000
    160       3.7620      0.00000
    161       3.7810      0.00000
    162       3.8892      0.00000
    163       4.0245      0.00000
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    165       4.1134      0.00000
    166       4.1260      0.00000
    167       4.2124      0.00000
    168       4.3920      0.00000
    169       4.6191      0.00000
    170       5.1040      0.00000
    171       5.7012      0.00000
    172       5.8610      0.00000
    173       6.0739      0.00000
    174       6.1387      0.00000
    175       6.3193      0.00000
    176       6.3982      0.00000
    177       6.5787      0.00000
    178       6.5973      0.00000
    179       6.7141      0.00000
    180       6.7669      0.00000
    181       6.8680      0.00000
    182       7.1120      0.00000
    183       7.1314      0.00000
    184       7.4105      0.00000
    185       7.4692      0.00000
    186       7.6089      0.00000
    187       7.7295      0.00000
    188       7.7431      0.00000
    189       7.8671      0.00000
    190       7.9211      0.00000
    191       8.0115      0.00000
    192       8.2300      0.00000
    193       8.2315      0.00000
    194       8.2645      0.00000
    195       8.3190      0.00000
    196       8.4376      0.00000
    197       8.5583      0.00000
    198       8.7070      0.00000
    199       8.7352      0.00000
    200       8.7642      0.00000
    201       8.9238      0.00000
    202       9.0862      0.00000
    203       9.2560      0.00000
    204       9.2780      0.00000
    205       9.2788      0.00000
    206       9.3814      0.00000
    207       9.4439      0.00000
    208       9.5943      0.00000
    209       9.7265      0.00000
    210       9.7616      0.00000
    211       9.7647      0.00000
    212       9.9042      0.00000
    213       9.9965      0.00000
    214      10.1730      0.00000
    215      10.1767      0.00000
    216      10.1949      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0657      2.00000
      2     -22.0436      2.00000
      3     -21.9711      2.00000
      4     -21.9578      2.00000
      5     -21.8587      2.00000
      6     -21.8540      2.00000
      7     -21.8319      2.00000
      8     -21.8274      2.00000
      9     -21.8136      2.00000
     10     -21.8042      2.00000
     11     -21.7547      2.00000
     12     -21.7454      2.00000
     13     -20.0505      2.00000
     14     -20.0480      2.00000
     15     -20.0202      2.00000
     16     -20.0181      2.00000
     17     -19.8097      2.00000
     18     -19.7721      2.00000
     19     -19.7073      2.00000
     20     -19.6900      2.00000
     21     -19.5751      2.00000
     22     -19.5614      2.00000
     23     -19.5491      2.00000
     24     -19.5418      2.00000
     25     -19.5193      2.00000
     26     -19.4962      2.00000
     27     -19.4676      2.00000
     28     -19.4571      2.00000
     29     -14.4695      2.00000
     30     -14.4683      2.00000
     31     -14.4614      2.00000
     32     -14.4605      2.00000
     33      -9.9214      2.00000
     34      -9.8912      2.00000
     35      -9.8387      2.00000
     36      -9.8095      2.00000
     37      -9.7193      2.00000
     38      -9.6568      2.00000
     39      -9.6427      2.00000
     40      -9.6179      2.00000
     41      -9.2393      2.00000
     42      -9.1815      2.00000
     43      -9.0575      2.00000
     44      -9.0247      2.00000
     45      -8.6202      2.00000
     46      -8.5988      2.00000
     47      -8.5910      2.00000
     48      -8.5730      2.00000
     49      -8.4772      2.00000
     50      -8.4176      2.00000
     51      -8.2997      2.00000
     52      -8.2589      2.00000
     53      -8.2427      2.00000
     54      -8.1906      2.00000
     55      -8.1113      2.00000
     56      -7.9659      2.00000
     57      -7.5907      2.00000
     58      -7.5276      2.00000
     59      -7.4543      2.00000
     60      -7.4241      2.00000
     61      -7.4119      2.00000
     62      -7.3920      2.00000
     63      -7.3857      2.00000
     64      -7.3517      2.00000
     65      -7.1443      2.00000
     66      -7.1315      2.00000
     67      -7.0786      2.00000
     68      -7.0563      2.00000
     69      -6.7848      2.00000
     70      -6.7307      2.00000
     71      -6.6847      2.00000
     72      -6.6343      2.00000
     73      -6.5887      2.00000
     74      -6.5622      2.00000
     75      -6.4228      2.00000
     76      -6.3950      2.00000
     77      -6.3061      2.00000
     78      -6.2481      2.00000
     79      -6.2107      2.00000
     80      -6.1386      2.00000
     81      -5.9844      2.00000
     82      -5.8549      2.00000
     83      -5.8405      2.00000
     84      -5.7307      2.00000
     85      -5.6884      2.00000
     86      -5.6162      2.00000
     87      -5.5852      2.00000
     88      -5.5527      2.00000
     89      -5.5072      2.00000
     90      -5.4917      2.00000
     91      -5.4269      2.00000
     92      -5.4129      2.00000
     93      -5.1946      2.00000
     94      -5.1626      2.00000
     95      -5.1460      2.00000
     96      -5.0738      2.00000
     97      -4.8654      2.00000
     98      -4.8115      2.00000
     99      -4.7858      2.00000
    100      -4.6903      2.00000
    101      -4.6796      2.00000
    102      -4.6265      2.00000
    103      -4.6244      2.00000
    104      -4.5687      2.00000
    105      -4.5652      2.00000
    106      -4.5118      2.00000
    107      -4.4952      2.00000
    108      -4.4377      2.00000
    109      -4.2511      2.00000
    110      -4.2292      2.00000
    111      -4.1595      2.00000
    112      -4.1437      2.00000
    113      -4.1037      2.00000
    114      -4.0450      2.00000
    115      -4.0240      2.00000
    116      -3.9786      2.00000
    117      -3.6303      2.00000
    118      -3.2886      2.00000
    119      -3.2715      2.00000
    120      -3.1069      2.00000
    121      -2.6458      2.00000
    122      -2.6416      2.00000
    123      -2.5925      2.00000
    124      -2.5399      2.00000
    125      -2.4789      2.00000
    126      -2.4320      2.00000
    127      -2.4008      2.00000
    128      -2.3946      2.00000
    129      -2.3098      2.00000
    130      -2.2700      2.00000
    131      -2.2414      2.00000
    132      -2.2007      2.00000
    133      -2.1934      2.00000
    134      -2.1639      2.00000
    135      -2.1443      2.00000
    136      -2.1196      2.00000
    137      -2.0764      2.00000
    138      -2.0140      2.00000
    139      -1.9749      2.00000
    140      -1.8612      2.00000
    141      -1.8546      2.00000
    142      -1.7254      2.00000
    143      -1.6686      2.00000
    144      -1.6559      2.00000
    145      -1.3643      2.00000
    146      -1.2940      2.00000
    147      -1.2860      2.00000
    148      -1.2702      2.00000
    149      -1.1886      2.00000
    150      -1.1794      2.00000
    151      -1.0918      2.00000
    152      -1.0400      2.00001
    153      -0.9924      2.00011
    154      -0.9055      2.00708
    155      -0.8500      2.03920
    156      -0.8215      2.06418
    157       3.6010      0.00000
    158       3.6735      0.00000
    159       3.7464      0.00000
    160       3.8127      0.00000
    161       3.8457      0.00000
    162       3.8740      0.00000
    163       3.9523      0.00000
    164       3.9879      0.00000
    165       4.0920      0.00000
    166       4.1529      0.00000
    167       4.2198      0.00000
    168       4.3339      0.00000
    169       4.8231      0.00000
    170       5.2865      0.00000
    171       5.2945      0.00000
    172       5.6493      0.00000
    173       6.0296      0.00000
    174       6.0916      0.00000
    175       6.2617      0.00000
    176       6.3019      0.00000
    177       6.5857      0.00000
    178       6.6041      0.00000
    179       6.7455      0.00000
    180       6.8539      0.00000
    181       6.9324      0.00000
    182       7.0509      0.00000
    183       7.1395      0.00000
    184       7.2958      0.00000
    185       7.4429      0.00000
    186       7.5828      0.00000
    187       7.6273      0.00000
    188       7.8727      0.00000
    189       7.9647      0.00000
    190       7.9951      0.00000
    191       8.1624      0.00000
    192       8.1972      0.00000
    193       8.3439      0.00000
    194       8.4197      0.00000
    195       8.4667      0.00000
    196       8.5281      0.00000
    197       8.6284      0.00000
    198       8.7008      0.00000
    199       8.7907      0.00000
    200       8.9020      0.00000
    201       9.0014      0.00000
    202       9.1230      0.00000
    203       9.1630      0.00000
    204       9.2229      0.00000
    205       9.2467      0.00000
    206       9.2967      0.00000
    207       9.3251      0.00000
    208       9.5368      0.00000
    209       9.6538      0.00000
    210       9.7180      0.00000
    211       9.9628      0.00000
    212      10.0208      0.00000
    213      10.0647      0.00000
    214      10.1005      0.00000
    215      10.1380      0.00000
    216      10.1639      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0613      2.00000
      2     -22.0426      2.00000
      3     -21.9425      2.00000
      4     -21.9286      2.00000
      5     -21.8943      2.00000
      6     -21.8809      2.00000
      7     -21.8292      2.00000
      8     -21.8230      2.00000
      9     -21.8186      2.00000
     10     -21.8048      2.00000
     11     -21.7605      2.00000
     12     -21.7460      2.00000
     13     -20.0489      2.00000
     14     -20.0468      2.00000
     15     -20.0189      2.00000
     16     -20.0170      2.00000
     17     -19.8183      2.00000
     18     -19.7858      2.00000
     19     -19.6627      2.00000
     20     -19.6507      2.00000
     21     -19.6334      2.00000
     22     -19.6196      2.00000
     23     -19.5349      2.00000
     24     -19.5298      2.00000
     25     -19.5063      2.00000
     26     -19.4879      2.00000
     27     -19.4654      2.00000
     28     -19.4537      2.00000
     29     -14.4692      2.00000
     30     -14.4685      2.00000
     31     -14.4611      2.00000
     32     -14.4606      2.00000
     33      -9.8454      2.00000
     34      -9.7955      2.00000
     35      -9.7733      2.00000
     36      -9.7060      2.00000
     37      -9.6741      2.00000
     38      -9.6380      2.00000
     39      -9.5738      2.00000
     40      -9.5267      2.00000
     41      -9.4222      2.00000
     42      -9.2925      2.00000
     43      -9.2446      2.00000
     44      -9.2042      2.00000
     45      -8.7096      2.00000
     46      -8.6951      2.00000
     47      -8.5829      2.00000
     48      -8.5701      2.00000
     49      -8.4453      2.00000
     50      -8.4292      2.00000
     51      -8.2648      2.00000
     52      -8.2571      2.00000
     53      -8.2116      2.00000
     54      -8.1837      2.00000
     55      -8.0542      2.00000
     56      -7.9390      2.00000
     57      -7.5553      2.00000
     58      -7.5182      2.00000
     59      -7.4895      2.00000
     60      -7.4607      2.00000
     61      -7.4233      2.00000
     62      -7.3783      2.00000
     63      -7.3611      2.00000
     64      -7.3380      2.00000
     65      -7.1088      2.00000
     66      -7.0974      2.00000
     67      -7.0705      2.00000
     68      -7.0357      2.00000
     69      -6.7322      2.00000
     70      -6.6817      2.00000
     71      -6.6645      2.00000
     72      -6.6223      2.00000
     73      -6.6001      2.00000
     74      -6.5769      2.00000
     75      -6.4923      2.00000
     76      -6.4837      2.00000
     77      -6.3083      2.00000
     78      -6.2976      2.00000
     79      -6.2268      2.00000
     80      -6.2156      2.00000
     81      -6.0034      2.00000
     82      -5.9218      2.00000
     83      -5.7799      2.00000
     84      -5.7520      2.00000
     85      -5.6556      2.00000
     86      -5.5984      2.00000
     87      -5.5788      2.00000
     88      -5.5401      2.00000
     89      -5.5141      2.00000
     90      -5.4550      2.00000
     91      -5.4130      2.00000
     92      -5.3685      2.00000
     93      -5.2123      2.00000
     94      -5.1959      2.00000
     95      -5.0994      2.00000
     96      -5.0967      2.00000
     97      -4.8524      2.00000
     98      -4.8306      2.00000
     99      -4.7712      2.00000
    100      -4.7236      2.00000
    101      -4.6764      2.00000
    102      -4.6628      2.00000
    103      -4.6126      2.00000
    104      -4.5617      2.00000
    105      -4.5480      2.00000
    106      -4.5125      2.00000
    107      -4.4855      2.00000
    108      -4.4493      2.00000
    109      -4.2620      2.00000
    110      -4.2409      2.00000
    111      -4.2076      2.00000
    112      -4.2018      2.00000
    113      -4.1599      2.00000
    114      -4.0608      2.00000
    115      -4.0584      2.00000
    116      -4.0024      2.00000
    117      -3.4906      2.00000
    118      -3.2127      2.00000
    119      -3.0638      2.00000
    120      -2.9917      2.00000
    121      -2.6189      2.00000
    122      -2.6128      2.00000
    123      -2.5440      2.00000
    124      -2.5339      2.00000
    125      -2.4472      2.00000
    126      -2.4233      2.00000
    127      -2.4092      2.00000
    128      -2.3059      2.00000
    129      -2.2990      2.00000
    130      -2.2646      2.00000
    131      -2.2488      2.00000
    132      -2.1942      2.00000
    133      -2.1828      2.00000
    134      -2.1644      2.00000
    135      -2.1172      2.00000
    136      -2.1047      2.00000
    137      -2.0199      2.00000
    138      -2.0143      2.00000
    139      -1.9463      2.00000
    140      -1.9211      2.00000
    141      -1.8358      2.00000
    142      -1.8167      2.00000
    143      -1.7747      2.00000
    144      -1.7215      2.00000
    145      -1.4766      2.00000
    146      -1.4475      2.00000
    147      -1.2751      2.00000
    148      -1.2671      2.00000
    149      -1.1787      2.00000
    150      -1.1451      2.00000
    151      -1.0647      2.00000
    152      -1.0284      2.00001
    153      -1.0065      2.00005
    154      -0.8855      2.01443
    155      -0.8632      2.02828
    156      -0.8226      2.06342
    157       3.5475      0.00000
    158       3.5720      0.00000
    159       3.7206      0.00000
    160       3.7588      0.00000
    161       3.8020      0.00000
    162       3.8603      0.00000
    163       3.9237      0.00000
    164       3.9597      0.00000
    165       4.1972      0.00000
    166       4.2077      0.00000
    167       4.2898      0.00000
    168       4.3677      0.00000
    169       4.9104      0.00000
    170       5.3492      0.00000
    171       5.5833      0.00000
    172       5.7681      0.00000
    173       6.0283      0.00000
    174       6.1438      0.00000
    175       6.1571      0.00000
    176       6.3158      0.00000
    177       6.3365      0.00000
    178       6.4104      0.00000
    179       6.5726      0.00000
    180       6.7098      0.00000
    181       6.9488      0.00000
    182       6.9757      0.00000
    183       7.1229      0.00000
    184       7.1964      0.00000
    185       7.6623      0.00000
    186       7.6805      0.00000
    187       7.8113      0.00000
    188       7.9177      0.00000
    189       7.9361      0.00000
    190       8.0562      0.00000
    191       8.0912      0.00000
    192       8.1274      0.00000
    193       8.2223      0.00000
    194       8.2394      0.00000
    195       8.3934      0.00000
    196       8.5056      0.00000
    197       8.5410      0.00000
    198       8.6664      0.00000
    199       8.8128      0.00000
    200       8.8951      0.00000
    201       8.9045      0.00000
    202       9.0840      0.00000
    203       9.1798      0.00000
    204       9.2048      0.00000
    205       9.2538      0.00000
    206       9.4710      0.00000
    207       9.5538      0.00000
    208       9.6827      0.00000
    209       9.7479      0.00000
    210       9.8053      0.00000
    211       9.8848      0.00000
    212       9.9221      0.00000
    213       9.9904      0.00000
    214      10.0893      0.00000
    215      10.1245      0.00000
    216      10.2173      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0432      2.00000
      2     -22.0392      2.00000
      3     -21.9548      2.00000
      4     -21.9393      2.00000
      5     -21.8825      2.00000
      6     -21.8783      2.00000
      7     -21.8347      2.00000
      8     -21.8278      2.00000
      9     -21.8194      2.00000
     10     -21.8056      2.00000
     11     -21.7669      2.00000
     12     -21.7456      2.00000
     13     -20.0485      2.00000
     14     -20.0467      2.00000
     15     -20.0187      2.00000
     16     -20.0170      2.00000
     17     -19.7798      2.00000
     18     -19.7677      2.00000
     19     -19.6948      2.00000
     20     -19.6833      2.00000
     21     -19.6040      2.00000
     22     -19.5913      2.00000
     23     -19.5485      2.00000
     24     -19.5430      2.00000
     25     -19.5164      2.00000
     26     -19.4919      2.00000
     27     -19.4769      2.00000
     28     -19.4473      2.00000
     29     -14.4687      2.00000
     30     -14.4679      2.00000
     31     -14.4614      2.00000
     32     -14.4608      2.00000
     33      -9.8350      2.00000
     34      -9.8070      2.00000
     35      -9.7554      2.00000
     36      -9.7154      2.00000
     37      -9.6379      2.00000
     38      -9.6256      2.00000
     39      -9.5856      2.00000
     40      -9.5596      2.00000
     41      -9.3851      2.00000
     42      -9.2996      2.00000
     43      -9.2654      2.00000
     44      -9.2197      2.00000
     45      -8.7166      2.00000
     46      -8.7074      2.00000
     47      -8.5853      2.00000
     48      -8.5754      2.00000
     49      -8.4045      2.00000
     50      -8.3558      2.00000
     51      -8.3085      2.00000
     52      -8.2764      2.00000
     53      -8.2101      2.00000
     54      -8.1341      2.00000
     55      -8.1158      2.00000
     56      -8.0057      2.00000
     57      -7.5248      2.00000
     58      -7.5163      2.00000
     59      -7.4962      2.00000
     60      -7.4733      2.00000
     61      -7.3984      2.00000
     62      -7.3731      2.00000
     63      -7.3640      2.00000
     64      -7.3443      2.00000
     65      -7.1024      2.00000
     66      -7.0949      2.00000
     67      -7.0678      2.00000
     68      -7.0473      2.00000
     69      -6.7504      2.00000
     70      -6.6882      2.00000
     71      -6.6682      2.00000
     72      -6.6419      2.00000
     73      -6.5789      2.00000
     74      -6.5589      2.00000
     75      -6.4770      2.00000
     76      -6.4292      2.00000
     77      -6.3298      2.00000
     78      -6.3147      2.00000
     79      -6.2432      2.00000
     80      -6.1939      2.00000
     81      -5.9841      2.00000
     82      -5.9339      2.00000
     83      -5.8068      2.00000
     84      -5.7839      2.00000
     85      -5.6476      2.00000
     86      -5.6201      2.00000
     87      -5.5633      2.00000
     88      -5.5276      2.00000
     89      -5.5096      2.00000
     90      -5.4819      2.00000
     91      -5.4180      2.00000
     92      -5.3626      2.00000
     93      -5.2204      2.00000
     94      -5.1639      2.00000
     95      -5.1177      2.00000
     96      -5.1039      2.00000
     97      -4.8841      2.00000
     98      -4.8289      2.00000
     99      -4.7741      2.00000
    100      -4.7383      2.00000
    101      -4.6962      2.00000
    102      -4.6698      2.00000
    103      -4.6276      2.00000
    104      -4.6134      2.00000
    105      -4.5852      2.00000
    106      -4.5140      2.00000
    107      -4.4644      2.00000
    108      -4.4260      2.00000
    109      -4.2655      2.00000
    110      -4.2485      2.00000
    111      -4.2396      2.00000
    112      -4.2188      2.00000
    113      -4.1149      2.00000
    114      -4.0448      2.00000
    115      -4.0128      2.00000
    116      -3.8849      2.00000
    117      -3.3373      2.00000
    118      -3.1326      2.00000
    119      -2.9337      2.00000
    120      -2.8799      2.00000
    121      -2.8015      2.00000
    122      -2.7626      2.00000
    123      -2.6169      2.00000
    124      -2.5323      2.00000
    125      -2.4779      2.00000
    126      -2.4227      2.00000
    127      -2.3679      2.00000
    128      -2.3375      2.00000
    129      -2.3004      2.00000
    130      -2.2717      2.00000
    131      -2.2447      2.00000
    132      -2.2125      2.00000
    133      -2.1765      2.00000
    134      -2.1154      2.00000
    135      -2.0793      2.00000
    136      -2.0472      2.00000
    137      -2.0154      2.00000
    138      -1.9914      2.00000
    139      -1.9665      2.00000
    140      -1.9284      2.00000
    141      -1.8617      2.00000
    142      -1.7974      2.00000
    143      -1.7539      2.00000
    144      -1.7353      2.00000
    145      -1.4821      2.00000
    146      -1.4473      2.00000
    147      -1.3434      2.00000
    148      -1.2887      2.00000
    149      -1.2337      2.00000
    150      -1.1674      2.00000
    151      -1.1319      2.00000
    152      -1.1041      2.00000
    153      -0.9576      2.00070
    154      -0.8911      2.01194
    155      -0.8289      2.05838
    156      -0.7798      2.04434
    157       3.5975      0.00000
    158       3.6352      0.00000
    159       3.7013      0.00000
    160       3.7602      0.00000
    161       3.8285      0.00000
    162       3.8747      0.00000
    163       3.9044      0.00000
    164       3.9486      0.00000
    165       4.1314      0.00000
    166       4.2143      0.00000
    167       4.2657      0.00000
    168       4.3296      0.00000
    169       5.0704      0.00000
    170       5.4320      0.00000
    171       5.5044      0.00000
    172       5.7082      0.00000
    173       5.8453      0.00000
    174       5.9931      0.00000
    175       6.0474      0.00000
    176       6.1669      0.00000
    177       6.3472      0.00000
    178       6.3974      0.00000
    179       6.4589      0.00000
    180       6.6054      0.00000
    181       7.0561      0.00000
    182       7.1048      0.00000
    183       7.2687      0.00000
    184       7.3407      0.00000
    185       7.6643      0.00000
    186       7.7617      0.00000
    187       7.8525      0.00000
    188       7.9479      0.00000
    189       8.0343      0.00000
    190       8.0703      0.00000
    191       8.1446      0.00000
    192       8.2215      0.00000
    193       8.3397      0.00000
    194       8.3696      0.00000
    195       8.4283      0.00000
    196       8.4783      0.00000
    197       8.6129      0.00000
    198       8.6657      0.00000
    199       8.8250      0.00000
    200       8.9449      0.00000
    201       9.0434      0.00000
    202       9.1099      0.00000
    203       9.1696      0.00000
    204       9.2724      0.00000
    205       9.3052      0.00000
    206       9.4153      0.00000
    207       9.4964      0.00000
    208       9.5714      0.00000
    209       9.6581      0.00000
    210       9.7519      0.00000
    211       9.8192      0.00000
    212       9.9012      0.00000
    213       9.9903      0.00000
    214      10.0394      0.00000
    215      10.1072      0.00000
    216      10.1513      0.00000

 k-point     5 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0520      2.00000
      2     -22.0340      2.00000
      3     -21.9426      2.00000
      4     -21.9327      2.00000
      5     -21.8965      2.00000
      6     -21.8857      2.00000
      7     -21.8341      2.00000
      8     -21.8279      2.00000
      9     -21.8187      2.00000
     10     -21.8002      2.00000
     11     -21.7646      2.00000
     12     -21.7484      2.00000
     13     -20.0485      2.00000
     14     -20.0468      2.00000
     15     -20.0187      2.00000
     16     -20.0168      2.00000
     17     -19.7924      2.00000
     18     -19.7577      2.00000
     19     -19.6942      2.00000
     20     -19.6660      2.00000
     21     -19.6143      2.00000
     22     -19.6050      2.00000
     23     -19.5458      2.00000
     24     -19.5409      2.00000
     25     -19.5181      2.00000
     26     -19.4829      2.00000
     27     -19.4756      2.00000
     28     -19.4521      2.00000
     29     -14.4688      2.00000
     30     -14.4680      2.00000
     31     -14.4613      2.00000
     32     -14.4607      2.00000
     33      -9.8363      2.00000
     34      -9.8048      2.00000
     35      -9.7555      2.00000
     36      -9.7154      2.00000
     37      -9.6384      2.00000
     38      -9.6271      2.00000
     39      -9.5852      2.00000
     40      -9.5589      2.00000
     41      -9.3847      2.00000
     42      -9.2984      2.00000
     43      -9.2662      2.00000
     44      -9.2211      2.00000
     45      -8.7268      2.00000
     46      -8.6983      2.00000
     47      -8.5919      2.00000
     48      -8.5696      2.00000
     49      -8.4189      2.00000
     50      -8.3654      2.00000
     51      -8.2965      2.00000
     52      -8.2766      2.00000
     53      -8.2109      2.00000
     54      -8.1396      2.00000
     55      -8.1056      2.00000
     56      -7.9672      2.00000
     57      -7.5578      2.00000
     58      -7.5266      2.00000
     59      -7.4879      2.00000
     60      -7.4636      2.00000
     61      -7.4032      2.00000
     62      -7.3734      2.00000
     63      -7.3654      2.00000
     64      -7.3362      2.00000
     65      -7.1044      2.00000
     66      -7.0871      2.00000
     67      -7.0786      2.00000
     68      -7.0425      2.00000
     69      -6.7559      2.00000
     70      -6.6931      2.00000
     71      -6.6828      2.00000
     72      -6.6471      2.00000
     73      -6.5693      2.00000
     74      -6.5487      2.00000
     75      -6.4778      2.00000
     76      -6.4289      2.00000
     77      -6.3149      2.00000
     78      -6.3034      2.00000
     79      -6.2468      2.00000
     80      -6.2077      2.00000
     81      -5.9956      2.00000
     82      -5.9209      2.00000
     83      -5.8186      2.00000
     84      -5.7751      2.00000
     85      -5.6430      2.00000
     86      -5.6031      2.00000
     87      -5.5755      2.00000
     88      -5.5510      2.00000
     89      -5.5032      2.00000
     90      -5.4706      2.00000
     91      -5.4197      2.00000
     92      -5.3606      2.00000
     93      -5.2262      2.00000
     94      -5.1639      2.00000
     95      -5.1194      2.00000
     96      -5.1039      2.00000
     97      -4.8925      2.00000
     98      -4.8317      2.00000
     99      -4.7784      2.00000
    100      -4.7388      2.00000
    101      -4.6975      2.00000
    102      -4.6691      2.00000
    103      -4.6233      2.00000
    104      -4.6125      2.00000
    105      -4.5822      2.00000
    106      -4.5139      2.00000
    107      -4.4616      2.00000
    108      -4.4267      2.00000
    109      -4.2669      2.00000
    110      -4.2485      2.00000
    111      -4.2425      2.00000
    112      -4.2145      2.00000
    113      -4.1158      2.00000
    114      -4.0374      2.00000
    115      -4.0099      2.00000
    116      -3.8792      2.00000
    117      -3.3314      2.00000
    118      -3.1294      2.00000
    119      -2.9371      2.00000
    120      -2.8822      2.00000
    121      -2.8068      2.00000
    122      -2.7654      2.00000
    123      -2.6282      2.00000
    124      -2.5398      2.00000
    125      -2.4790      2.00000
    126      -2.4242      2.00000
    127      -2.3641      2.00000
    128      -2.3307      2.00000
    129      -2.2953      2.00000
    130      -2.2749      2.00000
    131      -2.2417      2.00000
    132      -2.2119      2.00000
    133      -2.1720      2.00000
    134      -2.1107      2.00000
    135      -2.0776      2.00000
    136      -2.0500      2.00000
    137      -2.0117      2.00000
    138      -1.9896      2.00000
    139      -1.9556      2.00000
    140      -1.9278      2.00000
    141      -1.8603      2.00000
    142      -1.8036      2.00000
    143      -1.7549      2.00000
    144      -1.7416      2.00000
    145      -1.4832      2.00000
    146      -1.4492      2.00000
    147      -1.3516      2.00000
    148      -1.2878      2.00000
    149      -1.2333      2.00000
    150      -1.1706      2.00000
    151      -1.1361      2.00000
    152      -1.1063      2.00000
    153      -0.9536      2.00085
    154      -0.8923      2.01145
    155      -0.8314      2.05621
    156      -0.7691      2.01037
    157       3.5912      0.00000
    158       3.6444      0.00000
    159       3.6989      0.00000
    160       3.7626      0.00000
    161       3.8199      0.00000
    162       3.8793      0.00000
    163       3.9082      0.00000
    164       3.9474      0.00000
    165       4.1310      0.00000
    166       4.2154      0.00000
    167       4.2593      0.00000
    168       4.3332      0.00000
    169       5.0651      0.00000
    170       5.4383      0.00000
    171       5.5016      0.00000
    172       5.7155      0.00000
    173       5.8482      0.00000
    174       5.9879      0.00000
    175       6.0463      0.00000
    176       6.1646      0.00000
    177       6.3429      0.00000
    178       6.3955      0.00000
    179       6.4630      0.00000
    180       6.6018      0.00000
    181       7.0555      0.00000
    182       7.1071      0.00000
    183       7.2668      0.00000
    184       7.3390      0.00000
    185       7.6646      0.00000
    186       7.7641      0.00000
    187       7.8533      0.00000
    188       7.9542      0.00000
    189       8.0386      0.00000
    190       8.0681      0.00000
    191       8.1353      0.00000
    192       8.2201      0.00000
    193       8.3418      0.00000
    194       8.3690      0.00000
    195       8.4284      0.00000
    196       8.4794      0.00000
    197       8.6128      0.00000
    198       8.6636      0.00000
    199       8.8274      0.00000
    200       8.9412      0.00000
    201       9.0578      0.00000
    202       9.1179      0.00000
    203       9.1656      0.00000
    204       9.2775      0.00000
    205       9.3024      0.00000
    206       9.4093      0.00000
    207       9.5219      0.00000
    208       9.5727      0.00000
    209       9.6637      0.00000
    210       9.7419      0.00000
    211       9.8112      0.00000
    212       9.8976      0.00000
    213       9.9818      0.00000
    214      10.0258      0.00000
    215      10.1104      0.00000
    216      10.1505      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.970 -15.845   0.102   0.037   0.031  -0.128  -0.046  -0.039
-15.845  19.384  -0.129  -0.047  -0.039   0.164   0.059   0.050
  0.102  -0.129  -9.515  -0.017  -0.070  11.629   0.022   0.094
  0.037  -0.047  -0.017  -9.412  -0.029   0.022  11.492   0.040
  0.031  -0.039  -0.070  -0.029  -9.408   0.094   0.040  11.487
 -0.128   0.164  11.629   0.022   0.094 -14.104  -0.029  -0.127
 -0.046   0.059   0.022  11.492   0.040  -0.029 -13.921  -0.054
 -0.039   0.050   0.094   0.040  11.487  -0.127  -0.054 -13.913
 total augmentation occupancy for first ion, spin component:           1
  2.771   0.475  -0.427  -0.140  -0.163  -0.188  -0.062  -0.070
  0.475   0.157  -0.370  -0.128  -0.125  -0.097  -0.033  -0.035
 -0.427  -0.370   2.472   0.166   0.188   0.436   0.059   0.121
 -0.140  -0.128   0.166   2.027  -0.015   0.059   0.217   0.028
 -0.163  -0.125   0.188  -0.015   2.202   0.122   0.028   0.255
 -0.188  -0.097   0.436   0.059   0.122   0.095   0.018   0.034
 -0.062  -0.033   0.059   0.217   0.028   0.018   0.032   0.007
 -0.070  -0.035   0.121   0.028   0.255   0.034   0.007   0.045


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.566   0.000   5.138
  2        1.572   3.566   0.000   5.138
  3        1.571   3.557   0.000   5.129
  4        1.571   3.557   0.000   5.129
  5        1.570   3.558   0.000   5.128
  6        1.570   3.559   0.000   5.129
  7        1.569   3.552   0.000   5.122
  8        1.569   3.552   0.000   5.121
  9        1.571   3.558   0.000   5.130
 10        1.571   3.558   0.000   5.129
 11        1.572   3.566   0.000   5.138
 12        1.572   3.566   0.000   5.138
 13        1.570   3.554   0.000   5.124
 14        1.570   3.554   0.000   5.124
 15        1.571   3.563   0.000   5.133
 16        1.571   3.563   0.000   5.133
 17        1.570   3.563   0.000   5.133
 18        1.570   3.563   0.000   5.133
 19        1.570   3.560   0.000   5.130
 20        1.570   3.560   0.000   5.130
 21        1.570   3.562   0.000   5.132
 22        1.570   3.561   0.000   5.131
 23        1.570   3.563   0.000   5.134
 24        1.570   3.564   0.000   5.134
 25        0.875   1.711   0.000   2.586
 26        0.875   1.711   0.000   2.586
 27        0.873   1.702   0.000   2.575
 28        0.873   1.702   0.000   2.575
 29        0.872   1.701   0.000   2.573
 30        0.872   1.701   0.000   2.573
 31        0.876   1.713   0.000   2.589
 32        0.876   1.713   0.000   2.589
 33        0.874   1.702   0.000   2.576
 34        0.874   1.702   0.000   2.576
 35        0.874   1.703   0.000   2.577
 36        0.874   1.703   0.000   2.577
 37        0.626   0.044   0.000   0.670
 38        0.626   0.044   0.000   0.670
 39        0.632   0.045   0.000   0.676
 40        0.632   0.045   0.000   0.676
 41        0.629   0.045   0.000   0.674
 42        0.629   0.045   0.000   0.674
 43        0.627   0.044   0.000   0.671
 44        0.627   0.044   0.000   0.671
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.630   0.044   0.000   0.674
 48        0.630   0.044   0.000   0.674
 49        0.574   0.083   0.000   0.656
 50        0.574   0.083   0.000   0.656
 51        0.573   0.082   0.000   0.655
 52        0.573   0.082   0.000   0.655
 53        0.582   0.082   0.000   0.664
 54        0.582   0.082   0.000   0.664
 55        0.584   0.083   0.000   0.666
 56        0.584   0.083   0.000   0.666
 57        0.583   0.079   0.000   0.662
 58        0.583   0.079   0.000   0.662
 59        0.585   0.080   0.000   0.665
 60        0.585   0.080   0.000   0.665
 61        0.620   0.081   0.000   0.701
 62        0.620   0.081   0.000   0.701
 63        0.622   0.082   0.000   0.704
 64        0.622   0.082   0.000   0.703
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.084   0.000   0.701
 68        0.617   0.084   0.000   0.701
 69        1.216   2.756   0.000   3.973
 70        1.216   2.756   0.000   3.973
 71        1.217   2.757   0.000   3.973
 72        1.217   2.757   0.000   3.973
 73        1.232   2.647   0.000   3.879
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.944 131.264  39.663 249.871

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    2.50: real time    2.51
    STRESS:  cpu time    4.89: real time    4.89
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.71007 -2965.50086 -3818.89853    20.45735    -0.00012    -0.00022
  Hartree  3196.63646  3660.81635  3275.13445    16.86165    -0.00002    -0.00004
  E(xc)   -1437.39953 -1435.00014 -1436.87604    -0.01512     0.00000    -0.00000
  Local   -3195.34360 -4499.42462 -3309.71345   -37.22411     0.00008     0.00020
  n-local  -948.36013  -979.40890  -965.25944    -0.20593     0.01231    -0.00101
  augment   313.69362   319.29662   317.86311     0.02520     0.00000    -0.00000
  Kinetic  5261.20961  5254.21634  5293.35214     3.30729    -0.04601     0.00419
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.92011     0.18854     0.79599     3.20634     0.00000     0.00000
  in kB       1.92919     0.39530     1.66894     6.72269     0.00000     0.00000
  external pressure =        1.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782 -0.065420053  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000980325  0.130710002 -0.000000000
     0.000000000  0.000000000 11.450796950    -0.000000000  0.000000000  0.087330166

  length of vectors
     8.722919103  7.650523916 11.450796950     0.114643746  0.130713679  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.933E+02 -.115E+03   -.880E+02 0.133E+03 0.130E+03   -.119E+02 -.400E+02 -.146E+02   -.233E-02 0.118E-02 0.717E-03
   -.100E+03 0.933E+02 -.115E+03   0.880E+02 -.133E+03 0.130E+03   0.119E+02 0.400E+02 -.146E+02   0.233E-02 -.118E-02 0.717E-03
   0.100E+03 0.887E+02 -.113E+03   -.886E+02 -.128E+03 0.128E+03   -.119E+02 0.396E+02 -.144E+02   0.234E-02 0.119E-02 -.757E-03
   -.100E+03 -.887E+02 -.113E+03   0.886E+02 0.128E+03 0.128E+03   0.119E+02 -.396E+02 -.144E+02   -.234E-02 -.119E-02 -.757E-03
   0.844E+02 -.999E+02 -.106E+03   -.124E+03 0.928E+02 0.118E+03   0.393E+02 0.703E+01 -.118E+02   -.184E-02 0.206E-02 0.592E-03
   -.844E+02 0.999E+02 -.106E+03   0.124E+03 -.928E+02 0.118E+03   -.393E+02 -.703E+01 -.118E+02   0.184E-02 -.206E-02 0.592E-03
   0.824E+02 0.974E+02 -.104E+03   -.121E+03 -.896E+02 0.116E+03   0.390E+02 -.787E+01 -.116E+02   0.177E-02 0.205E-02 -.572E-03
   -.824E+02 -.974E+02 -.104E+03   0.121E+03 0.896E+02 0.116E+03   -.390E+02 0.787E+01 -.116E+02   -.177E-02 -.205E-02 -.572E-03
   -.745E+02 -.880E+02 0.125E+03   0.110E+03 0.757E+02 -.144E+03   -.362E+02 0.124E+02 0.193E+02   -.101E-02 -.187E-02 0.718E-03
   0.745E+02 0.880E+02 0.125E+03   -.110E+03 -.757E+02 -.144E+03   0.362E+02 -.124E+02 0.193E+02   0.101E-02 0.187E-02 0.718E-03
   -.771E+02 0.899E+02 0.127E+03   0.114E+03 -.781E+02 -.146E+03   -.366E+02 -.117E+02 0.196E+02   0.869E-03 -.199E-02 -.562E-03
   0.771E+02 -.899E+02 0.127E+03   -.114E+03 0.781E+02 -.146E+03   0.366E+02 0.117E+02 0.196E+02   -.869E-03 0.199E-02 -.562E-03
   -.644E+02 -.731E+02 0.126E+03   0.476E+02 0.106E+03 -.146E+03   0.169E+02 -.326E+02 0.192E+02   -.223E-02 -.135E-02 0.116E-02
   0.644E+02 0.731E+02 0.126E+03   -.476E+02 -.106E+03 -.146E+03   -.169E+02 0.326E+02 0.192E+02   0.223E-02 0.135E-02 0.116E-02
   -.638E+02 0.774E+02 0.129E+03   0.467E+02 -.110E+03 -.148E+03   0.170E+02 0.328E+02 0.196E+02   0.233E-02 -.114E-02 -.964E-03
   0.638E+02 -.774E+02 0.129E+03   -.467E+02 0.110E+03 -.148E+03   -.170E+02 -.328E+02 0.196E+02   -.233E-02 0.114E-02 -.964E-03
   -.819E+02 -.160E+03 -.473E+01   0.912E+02 0.182E+03 -.289E+02   -.928E+01 -.228E+02 0.336E+02   0.314E-03 -.131E-02 -.249E-03
   0.819E+02 0.160E+03 -.473E+01   -.912E+02 -.182E+03 -.289E+02   0.928E+01 0.228E+02 0.336E+02   -.314E-03 0.131E-02 -.249E-03
   -.820E+02 0.160E+03 -.494E+01   0.913E+02 -.183E+03 -.285E+02   -.934E+01 0.228E+02 0.335E+02   -.361E-03 -.125E-02 -.621E-05
   0.820E+02 -.160E+03 -.494E+01   -.913E+02 0.183E+03 -.285E+02   0.934E+01 -.228E+02 0.335E+02   0.361E-03 0.125E-02 -.621E-05
   0.994E+01 -.161E+03 0.486E+01   -.198E+02 0.186E+03 0.288E+02   0.984E+01 -.245E+02 -.337E+02   -.528E-03 -.126E-02 -.183E-03
   -.994E+01 0.161E+03 0.486E+01   0.198E+02 -.186E+03 0.288E+02   -.984E+01 0.245E+02 -.337E+02   0.528E-03 0.126E-02 -.183E-03
   0.996E+01 0.161E+03 0.341E+01   -.198E+02 -.185E+03 0.306E+02   0.983E+01 0.244E+02 -.340E+02   0.544E-03 -.118E-02 0.307E-03
   -.996E+01 -.161E+03 0.341E+01   0.198E+02 0.185E+03 0.306E+02   -.983E+01 -.244E+02 -.340E+02   -.544E-03 0.118E-02 0.307E-03
   -.592E+02 0.827E+02 0.414E+02   0.637E+02 -.878E+02 -.455E+02   -.437E+01 0.496E+01 0.394E+01   -.183E-02 0.122E-02 0.769E-03
   0.592E+02 -.827E+02 0.414E+02   -.637E+02 0.878E+02 -.455E+02   0.437E+01 -.496E+01 0.394E+01   0.183E-02 -.122E-02 0.769E-03
   -.583E+02 -.796E+02 0.406E+02   0.626E+02 0.844E+02 -.445E+02   -.441E+01 -.491E+01 0.396E+01   0.181E-02 0.118E-02 -.692E-03
   0.583E+02 0.796E+02 0.406E+02   -.626E+02 -.844E+02 -.445E+02   0.441E+01 0.491E+01 0.396E+01   -.181E-02 -.118E-02 -.692E-03
   0.422E+02 0.380E+02 -.911E+02   -.451E+02 -.413E+02 0.974E+02   0.302E+01 0.341E+01 -.638E+01   -.138E-02 -.131E-02 0.954E-03
   -.422E+02 -.380E+02 -.911E+02   0.451E+02 0.413E+02 0.974E+02   -.302E+01 -.341E+01 -.638E+01   0.138E-02 0.131E-02 0.954E-03
   0.428E+02 -.396E+02 -.931E+02   -.459E+02 0.431E+02 0.996E+02   0.299E+01 -.345E+01 -.635E+01   0.134E-02 -.121E-02 -.854E-03
   -.428E+02 0.396E+02 -.931E+02   0.459E+02 -.431E+02 0.996E+02   -.299E+01 0.345E+01 -.635E+01   -.134E-02 0.121E-02 -.854E-03
   -.270E+02 0.111E+03 -.538E+01   0.273E+02 -.118E+03 0.533E+01   -.282E+00 0.778E+01 0.125E+00   0.204E-03 -.216E-03 -.163E-03
   0.270E+02 -.111E+03 -.538E+01   -.273E+02 0.118E+03 0.533E+01   0.282E+00 -.778E+01 0.125E+00   -.204E-03 0.216E-03 -.163E-03
   -.272E+02 -.110E+03 -.398E+01   0.275E+02 0.118E+03 0.373E+01   -.297E+00 -.776E+01 0.177E+00   -.217E-03 -.290E-03 -.133E-04
   0.272E+02 0.110E+03 -.398E+01   -.275E+02 -.118E+03 0.373E+01   0.297E+00 0.776E+01 0.177E+00   0.217E-03 0.290E-03 -.133E-04
   -.325E+02 0.362E+02 0.222E+02   0.356E+02 -.398E+02 -.251E+02   -.312E+01 0.370E+01 0.289E+01   -.346E-03 0.296E-03 0.177E-03
   0.325E+02 -.362E+02 0.222E+02   -.356E+02 0.398E+02 -.251E+02   0.312E+01 -.370E+01 0.289E+01   0.346E-03 -.296E-03 0.177E-03
   -.328E+02 -.359E+02 0.227E+02   0.361E+02 0.397E+02 -.257E+02   -.319E+01 -.373E+01 0.295E+01   0.363E-03 0.310E-03 -.151E-03
   0.328E+02 0.359E+02 0.227E+02   -.361E+02 -.397E+02 -.257E+02   0.319E+01 0.373E+01 0.295E+01   -.363E-03 -.310E-03 -.151E-03
   0.202E+02 0.206E+02 -.458E+02   -.224E+02 -.231E+02 0.505E+02   0.223E+01 0.246E+01 -.469E+01   -.378E-03 -.293E-03 0.115E-03
   -.202E+02 -.206E+02 -.458E+02   0.224E+02 0.231E+02 0.505E+02   -.223E+01 -.246E+01 -.469E+01   0.378E-03 0.293E-03 0.115E-03
   0.201E+02 -.209E+02 -.458E+02   -.223E+02 0.234E+02 0.504E+02   0.221E+01 -.247E+01 -.464E+01   0.382E-03 -.296E-03 -.168E-03
   -.201E+02 0.209E+02 -.458E+02   0.223E+02 -.234E+02 0.504E+02   -.221E+01 0.247E+01 -.464E+01   -.382E-03 0.296E-03 -.168E-03
   -.714E+01 0.548E+02 -.782E+00   0.745E+01 -.605E+02 0.697E+00   -.313E+00 0.569E+01 0.969E-01   0.305E-04 0.130E-03 -.248E-04
   0.714E+01 -.548E+02 -.782E+00   -.745E+01 0.605E+02 0.697E+00   0.313E+00 -.569E+01 0.969E-01   -.305E-04 -.130E-03 -.248E-04
   -.705E+01 -.547E+02 -.706E+00   0.736E+01 0.604E+02 0.595E+00   -.310E+00 -.570E+01 0.923E-01   -.323E-04 0.144E-03 0.402E-05
   0.705E+01 0.547E+02 -.706E+00   -.736E+01 -.604E+02 0.595E+00   0.310E+00 0.570E+01 0.923E-01   0.323E-04 -.144E-03 0.402E-05
   -.119E+02 -.279E+02 0.235E+02   0.124E+02 0.339E+02 -.261E+02   -.501E+00 -.594E+01 0.258E+01   -.913E-04 -.132E-03 -.551E-04
   0.119E+02 0.279E+02 0.235E+02   -.124E+02 -.339E+02 -.261E+02   0.501E+00 0.594E+01 0.258E+01   0.913E-04 0.132E-03 -.551E-04
   -.116E+02 0.277E+02 0.233E+02   0.121E+02 -.336E+02 -.259E+02   -.518E+00 0.592E+01 0.257E+01   0.910E-04 -.154E-03 0.433E-05
   0.116E+02 -.277E+02 0.233E+02   -.121E+02 0.336E+02 -.259E+02   0.518E+00 -.592E+01 0.257E+01   -.910E-04 0.154E-03 0.433E-05
   0.361E+01 0.242E+02 0.305E+02   -.291E+01 -.289E+02 -.352E+02   -.734E+00 0.464E+01 0.478E+01   -.568E-04 0.297E-04 -.988E-04
   -.361E+01 -.242E+02 0.305E+02   0.291E+01 0.289E+02 -.352E+02   0.734E+00 -.464E+01 0.478E+01   0.568E-04 -.297E-04 -.988E-04
   0.359E+01 -.245E+02 0.305E+02   -.284E+01 0.291E+02 -.353E+02   -.721E+00 -.465E+01 0.480E+01   0.676E-04 0.658E-04 0.491E-04
   -.359E+01 0.245E+02 0.305E+02   0.284E+01 -.291E+02 -.353E+02   0.721E+00 0.465E+01 0.480E+01   -.676E-04 -.658E-04 0.491E-04
   -.388E+02 0.916E+00 -.190E+02   0.435E+02 -.191E+01 0.235E+02   -.470E+01 0.103E+01 -.455E+01   -.175E-03 -.542E-04 0.115E-03
   0.388E+02 -.916E+00 -.190E+02   -.435E+02 0.191E+01 0.235E+02   0.470E+01 -.103E+01 -.455E+01   0.175E-03 0.542E-04 0.115E-03
   -.390E+02 -.684E+00 -.191E+02   0.438E+02 0.167E+01 0.237E+02   -.474E+01 -.958E+00 -.458E+01   0.185E-03 -.192E-04 -.942E-04
   0.390E+02 0.684E+00 -.191E+02   -.438E+02 -.167E+01 0.237E+02   0.474E+01 0.958E+00 -.458E+01   -.185E-03 0.192E-04 -.942E-04
   0.219E+02 -.364E+02 -.286E+02   -.227E+02 0.425E+02 0.320E+02   0.837E+00 -.614E+01 -.346E+01   0.259E-03 -.174E-03 0.601E-04
   -.219E+02 0.364E+02 -.286E+02   0.227E+02 -.425E+02 0.320E+02   -.837E+00 0.614E+01 -.346E+01   -.259E-03 0.174E-03 0.601E-04
   0.220E+02 0.368E+02 -.287E+02   -.229E+02 -.430E+02 0.322E+02   0.827E+00 0.616E+01 -.347E+01   -.255E-03 -.149E-03 -.344E-04
   -.220E+02 -.368E+02 -.287E+02   0.229E+02 0.430E+02 0.322E+02   -.827E+00 -.616E+01 -.347E+01   0.255E-03 0.149E-03 -.344E-04
   0.156E+02 0.322E+02 -.307E+02   -.152E+02 -.375E+02 0.353E+02   -.439E+00 0.528E+01 -.466E+01   0.284E-03 0.142E-03 0.119E-03
   -.156E+02 -.322E+02 -.307E+02   0.152E+02 0.375E+02 0.353E+02   0.439E+00 -.528E+01 -.466E+01   -.284E-03 -.142E-03 0.119E-03
   0.157E+02 -.323E+02 -.304E+02   -.153E+02 0.376E+02 0.351E+02   -.430E+00 -.529E+01 -.468E+01   -.280E-03 0.161E-03 -.904E-04
   -.157E+02 0.323E+02 -.304E+02   0.153E+02 -.376E+02 0.351E+02   0.430E+00 0.529E+01 -.468E+01   0.280E-03 -.161E-03 -.904E-04
   -.515E+02 0.572E+00 0.464E+02   0.565E+02 -.136E+00 -.494E+02   -.497E+01 -.421E+00 0.292E+01   -.176E-03 -.310E-03 -.105E-03
   0.515E+02 -.572E+00 0.464E+02   -.565E+02 0.136E+00 -.494E+02   0.497E+01 0.421E+00 0.292E+01   0.176E-03 0.310E-03 -.105E-03
   -.507E+02 -.128E+00 0.462E+02   0.556E+02 -.354E+00 -.492E+02   -.493E+01 0.509E+00 0.295E+01   0.182E-03 -.192E-03 0.235E-04
   0.507E+02 0.129E+00 0.462E+02   -.556E+02 0.354E+00 -.492E+02   0.493E+01 -.509E+00 0.295E+01   -.182E-03 0.192E-03 0.235E-04
   0.140E+03 0.195E+02 0.373E+01   -.168E+03 -.244E+02 -.192E+02   0.276E+02 0.479E+01 0.155E+02   0.986E-03 0.308E-03 0.268E-03
   -.140E+03 -.195E+02 0.373E+01   0.168E+03 0.244E+02 -.192E+02   -.276E+02 -.479E+01 0.155E+02   -.986E-03 -.308E-03 0.268E-03
   0.140E+03 -.207E+02 0.435E+01   -.168E+03 0.258E+02 -.200E+02   0.275E+02 -.515E+01 0.156E+02   -.957E-03 0.440E-03 -.200E-03
   -.140E+03 0.207E+02 0.435E+01   0.168E+03 -.258E+02 -.200E+02   -.275E+02 0.515E+01 0.156E+02   0.957E-03 -.440E-03 -.200E-03
   -.310E+02 0.565E+01 -.138E+01   0.304E+02 -.580E+01 0.123E+01   0.653E+00 0.150E+00 0.148E+00   0.133E-02 0.207E-03 0.749E-04
   0.310E+02 -.565E+01 -.138E+01   -.304E+02 0.580E+01 0.123E+01   -.653E+00 -.150E+00 0.148E+00   -.133E-02 -.207E-03 0.749E-04
   -.310E+02 -.545E+01 -.834E+00   0.303E+02 0.559E+01 0.753E+00   0.630E+00 -.141E+00 0.824E-01   -.138E-02 0.182E-03 0.259E-03
   0.310E+02 0.545E+01 -.834E+00   -.303E+02 -.559E+01 0.753E+00   -.630E+00 0.141E+00 0.824E-01   0.138E-02 -.182E-03 0.259E-03
 -----------------------------------------------------------------------------------------------
   0.833E-03 0.312E-02 -.869E+02   0.263E-12 -.213E-12 0.117E-12   0.000E+00 0.000E+00 0.868E+02   0.131E-07 -.507E-09 0.894E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.21891      2.05292         0.131143      0.181929      0.035646
      5.85174      4.36620      7.77832        -0.131143     -0.181929      0.035646
      7.23227      0.53058      2.05292        -0.143996      0.177026     -0.029561
      1.49040      7.05452      7.77832         0.143996     -0.177026     -0.029561
      1.17849      1.78023      2.03720        -0.137346     -0.084994      0.014517
      7.54419      5.80487      7.76259         0.137346      0.084994      0.014517
      5.53982      1.99465      2.03720         0.131971     -0.098186     -0.009894
      3.18285      5.59046      7.76259        -0.131971      0.098186     -0.009894
      3.88750      5.55120      0.47905        -0.173590      0.103634      0.050667
      4.83517      2.03391      6.20445         0.173590     -0.103634      0.050667
      8.24884      5.83357      0.47905         0.173515      0.100877     -0.053484
      0.47384      1.75154      6.20445        -0.173515     -0.100877     -0.053484
      2.19921      7.02534      0.44383         0.143961     -0.172838      0.060965
      6.52346      0.55977      6.16923        -0.143961      0.172838      0.060965
      6.56055      4.38475      0.44383        -0.141921     -0.175161     -0.064599
      2.16213      3.20035      6.16923         0.141921      0.175161     -0.064599
      4.95944      4.89766      3.06032         0.020656      0.025785     -0.038309
      3.76324      2.68745      8.78572        -0.020656     -0.025785     -0.038309
      0.59810      6.53645      3.06032        -0.016736      0.034433      0.026580
      8.12457      1.04866      8.78572         0.016736     -0.034433      0.026580
      4.40000      4.84438      5.22096         0.019932     -0.032114     -0.045760
      4.32268      2.74072     10.94636        -0.019932      0.032114     -0.045760
      0.03866      6.59812      5.22096        -0.019930     -0.019756      0.050466
      8.68401      0.98699     10.94636         0.019930      0.019756      0.050466
      2.37244      2.10627      1.73943         0.075341     -0.164613     -0.100305
      6.35023      5.47883      7.46483        -0.075341      0.164613     -0.100305
      6.73378      1.65069      1.73943        -0.049617     -0.128849      0.072853
      1.98889      5.93441      7.46483         0.049617      0.128849      0.072853
      2.81168      6.02722      0.95156         0.050448      0.073680     -0.125004
      5.91099      1.55789      6.67695        -0.050448     -0.073680     -0.125004
      7.17302      5.37368      0.95156        -0.060103      0.091562      0.153054
      1.54966      2.21142      6.67695         0.060103     -0.091562      0.153054
      4.70718      4.26768      4.13649        -0.018487      0.002747      0.072017
      4.01549      3.31743      9.86189         0.018487     -0.002747      0.072017
      0.34584      7.17021      4.13649         0.016997     -0.025663     -0.061717
      8.37683      0.41489      9.86189        -0.016997      0.025663     -0.061717
      2.98832      1.37494      1.17067        -0.057368      0.054829      0.046624
      5.73435      6.21017      6.89606         0.057368     -0.054829      0.046624
      7.34966      2.37279      1.17067         0.056029      0.051056     -0.045405
      1.37301      5.21231      6.89606        -0.056029     -0.051056     -0.045405
      2.37727      5.55422      1.85315        -0.017590     -0.011228      0.030400
      6.34540      2.03088      7.57855         0.017590      0.011228      0.030400
      6.73861      5.85320      1.85315         0.018334     -0.013417     -0.031250
      1.98406      1.73191      7.57855        -0.018334      0.013417     -0.031250
      4.76269      3.16017      4.11436        -0.003573      0.012781      0.013623
      3.95998      4.42494      9.83976         0.003573     -0.012781      0.013623
      0.40136      0.62636      4.11436         0.003227      0.010977     -0.016053
      8.32132      6.95874      9.83976        -0.003227     -0.010977     -0.016053
      0.71609      4.84622      3.46300         0.041480      0.022200     -0.009118
      8.00658      2.73888      9.18840        -0.041480     -0.022200     -0.009118
      5.07743      6.58611      3.46300        -0.042866      0.017436      0.011613
      3.64524      0.99899      9.18840         0.042866     -0.017436      0.011613
      0.74117      3.14691      3.13074        -0.032442      0.017907      0.016337
      7.98150      4.43819      8.85614         0.032442     -0.017907      0.016337
      5.10251      0.63452      3.13074         0.026697      0.002902     -0.000971
      3.62016      6.95058      8.85614        -0.026697     -0.002902     -0.000971
      1.38574      3.71664      4.60455        -0.021877      0.030783     -0.022562
      7.33694      3.86847     10.32994         0.021877     -0.030783     -0.022562
      5.74708      0.05513      4.60455         0.015926      0.025188      0.008541
      2.97560      7.52997     10.32994        -0.015926     -0.025188      0.008541
      7.95018      4.62079      4.99747         0.043160     -0.017063     -0.025079
      0.77249      2.96431     10.72287        -0.043160      0.017063     -0.025079
      3.58884      6.76845      4.99747        -0.035872     -0.009410      0.022133
      5.13383      0.81665     10.72287         0.035872      0.009410      0.022133
      8.13240      2.97050      5.17369        -0.041631      0.022339     -0.006455
      0.59027      4.61461     10.89909         0.041631     -0.022339     -0.006455
      3.77106      0.76549      5.17369         0.040425      0.008691     -0.000930
      4.95161      6.81962     10.89909        -0.040425     -0.008691     -0.000930
      0.63090      3.87701      3.88237         0.033787      0.014877      0.006401
      8.09177      3.70810      9.60776        -0.033787     -0.014877      0.006401
      4.99224      7.55661      3.88237        -0.015093      0.025932     -0.008377
      3.73043      0.02850      9.60776         0.015093     -0.025932     -0.008377
      8.04581      3.73221      4.47702        -0.018546     -0.093171      0.041007
      0.67686      3.85290     10.20242         0.018546      0.093171      0.041007
      3.68447      0.00508      4.47702        -0.002380     -0.084687     -0.034879
      5.03820      7.58003     10.20242         0.002380      0.084687     -0.034879
      4.72373      3.78490      1.26521        -0.001059      0.001505     -0.006552
      3.99894      3.80020      6.99060         0.001059     -0.001505     -0.006552
      0.36239      0.00222      1.26521         0.002424     -0.000180      0.002820
      8.36028      7.58289      6.99060        -0.002424      0.000180      0.002820
 -----------------------------------------------------------------------------------
    total drift:                                0.000833      0.003116     -0.158376


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.61002832 eV

  energy  without entropy=     -482.62712345  energy(sigma->0) =     -482.61572670

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.1681924E-06-0.168E-06
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.1017179E-06 0.102E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   4/ 66
  Displacement:        2/  2
  Total:               8/132
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    13.8191399247
 B/A-ratio  =     0.6312023635
 C/A-ratio  =     1.3879521954
 COS(beta)  =    -0.9438009575
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155, -11.5081758796)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  15.3010478311,  11.5655548089)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_1h.

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   180.000000     1.000000     0.000000     0.000000    -0.500000    -0.500000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      6 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      4.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      4.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000 -0.000164  0.021833      2.000000
  0.038215 -0.000164  0.021833      4.000000
  0.000000  0.043406  0.021833      2.000000
  0.038215  0.043406  0.021833      4.000000
  0.000000 -0.043734  0.021833      2.000000
  0.038215 -0.043734  0.021833      4.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.60: real time    0.60
     LOOP+:  cpu time   46.99: real time   49.12


----------------------------------------- Iteration   10(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.01
     EDDAV:  cpu time    3.26: real time    3.27
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.36: real time    3.36

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.6281488E-01  (-0.4706689E+00)
 number of electron     312.0020663 magnetization 
 augmentation part       51.5890310 magnetization 

 Broyden mixing:
  rms(total) = 0.16562E+00    rms(broyden)= 0.16553E+00
  rms(prec ) = 0.18826E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05950372
  -Hartree energ DENC   =    -10132.41085513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33426916
  PAW double counting   =     28142.04113560   -28903.18231864
  entropy T*S    EENTRO =         0.01476692
  eigenvalues    EBANDS =     -2544.79953574
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.67284307 eV

  energy without entropy =     -482.68760999  energy(sigma->0) =     -482.67776538


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    3.92: real time    3.93
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.00: real time    4.01

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) : 0.3578698E-01  (-0.1223639E-01)
 number of electron     312.0020661 magnetization 
 augmentation part       51.5864850 magnetization 

 Broyden mixing:
  rms(total) = 0.10021E+00    rms(broyden)= 0.10021E+00
  rms(prec ) = 0.11430E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2991
  2.2991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05950372
  -Hartree energ DENC   =    -10132.56226352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33602162
  PAW double counting   =     28142.69197043   -28903.88348683
  entropy T*S    EENTRO =         0.01588391
  eigenvalues    EBANDS =     -2544.56487646
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.63705609 eV

  energy without entropy =     -482.65294000  energy(sigma->0) =     -482.64235073


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    4.32: real time    4.33
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.40: real time    4.49

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) : 0.2822865E-01  (-0.3473945E-02)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5870547 magnetization 

 Broyden mixing:
  rms(total) = 0.13303E-01    rms(broyden)= 0.13285E-01
  rms(prec ) = 0.16228E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6837
  0.9572  2.4101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05950372
  -Hartree energ DENC   =    -10132.59010399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33594926
  PAW double counting   =     28142.60932555   -28903.70870642
  entropy T*S    EENTRO =         0.01710067
  eigenvalues    EBANDS =     -2544.60208726
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.60882744 eV

  energy without entropy =     -482.62592812  energy(sigma->0) =     -482.61452767


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    3.48: real time    3.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.55: real time    3.57

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.4367269E-03  (-0.1056464E-02)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5865968 magnetization 

 Broyden mixing:
  rms(total) = 0.96766E-02    rms(broyden)= 0.96728E-02
  rms(prec ) = 0.11393E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5201
  2.3960  1.0821  1.0821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05950372
  -Hartree energ DENC   =    -10132.59460830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33581417
  PAW double counting   =     28142.56160625   -28903.69067927
  entropy T*S    EENTRO =         0.01715306
  eigenvalues    EBANDS =     -2544.56824483
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.60926417 eV

  energy without entropy =     -482.62641723  energy(sigma->0) =     -482.61498186


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    3.98: real time    3.98
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.06: real time    4.07

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) : 0.1311473E-03  (-0.1005758E-03)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5869051 magnetization 

 Broyden mixing:
  rms(total) = 0.44136E-02    rms(broyden)= 0.44109E-02
  rms(prec ) = 0.53443E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4505
  2.4326  1.0739  1.1477  1.1477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05950372
  -Hartree energ DENC   =    -10132.56241717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33423116
  PAW double counting   =     28142.38752285   -28903.52062471
  entropy T*S    EENTRO =         0.01715746
  eigenvalues    EBANDS =     -2544.59469737
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.60913302 eV

  energy without entropy =     -482.62629048  energy(sigma->0) =     -482.61485218


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    4.40: real time    4.40
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.47: real time    4.49

 eigenvalue-minimisations  :  3816
 total energy-change (2. order) : 0.4952835E-04  (-0.1650453E-04)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5867296 magnetization 

 Broyden mixing:
  rms(total) = 0.21851E-02    rms(broyden)= 0.21848E-02
  rms(prec ) = 0.27713E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4923
  2.4564  2.0747  0.9867  0.9719  0.9719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05950372
  -Hartree energ DENC   =    -10132.57602371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33522062
  PAW double counting   =     28142.30308748   -28903.44403356
  entropy T*S    EENTRO =         0.01717550
  eigenvalues    EBANDS =     -2544.57420458
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.60908350 eV

  energy without entropy =     -482.62625900  energy(sigma->0) =     -482.61480866


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   7)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    4.26: real time    4.26
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.33: real time    6.03

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) : 0.2516447E-04  (-0.5797791E-05)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5867670 magnetization 

 Broyden mixing:
  rms(total) = 0.70508E-03    rms(broyden)= 0.70487E-03
  rms(prec ) = 0.10457E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4770
  2.5749  2.2908  1.0413  1.0413  0.9569  0.9569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05950372
  -Hartree energ DENC   =    -10132.56698433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33497560
  PAW double counting   =     28142.21379767   -28903.35618529
  entropy T*S    EENTRO =         0.01718526
  eigenvalues    EBANDS =     -2544.58154199
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.60905833 eV

  energy without entropy =     -482.62624359  energy(sigma->0) =     -482.61478675


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   8)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    4.12: real time    4.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.20: real time    4.21

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) : 0.3680177E-05  (-0.3102893E-05)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5867723 magnetization 

 Broyden mixing:
  rms(total) = 0.56778E-03    rms(broyden)= 0.56769E-03
  rms(prec ) = 0.76956E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4589
  2.6285  2.3279  1.3142  1.3142  0.9065  0.9065  0.8144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05950372
  -Hartree energ DENC   =    -10132.56650858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33504898
  PAW double counting   =     28142.20206737   -28903.34414704
  entropy T*S    EENTRO =         0.01718866
  eigenvalues    EBANDS =     -2544.58239879
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.60905465 eV

  energy without entropy =     -482.62624331  energy(sigma->0) =     -482.61478420


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   9)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    4.18: real time    4.19
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.26: real time    4.27

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.2566552E-05  (-0.4565615E-06)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5867552 magnetization 

 Broyden mixing:
  rms(total) = 0.18654E-03    rms(broyden)= 0.18638E-03
  rms(prec ) = 0.34655E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4483
  2.7437  2.3886  1.4400  1.4400  0.9194  0.9194  0.9600  0.7757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05950372
  -Hartree energ DENC   =    -10132.56708557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33509290
  PAW double counting   =     28142.20299647   -28903.34560032
  entropy T*S    EENTRO =         0.01718946
  eigenvalues    EBANDS =     -2544.58133979
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.60905208 eV

  energy without entropy =     -482.62624155  energy(sigma->0) =     -482.61478190


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(  10)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    4.06: real time    4.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.14: real time    4.15

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.1019442E-05  (-0.2407854E-06)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5867647 magnetization 

 Broyden mixing:
  rms(total) = 0.13124E-03    rms(broyden)= 0.13119E-03
  rms(prec ) = 0.23141E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4508
  2.8137  2.3652  2.0330  1.1953  1.1953  0.8804  0.8804  0.8468  0.8468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05950372
  -Hartree energ DENC   =    -10132.56584371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33503661
  PAW double counting   =     28142.20643580   -28903.34880487
  entropy T*S    EENTRO =         0.01719001
  eigenvalues    EBANDS =     -2544.58275965
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.60905106 eV

  energy without entropy =     -482.62624107  energy(sigma->0) =     -482.61478107


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(  11)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    4.39: real time    4.39
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.43: real time    4.44

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) : 0.5277398E-06  (-0.7607354E-07)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5867647 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05950372
  -Hartree energ DENC   =    -10132.56637955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33506971
  PAW double counting   =     28142.20930770   -28903.35176256
  entropy T*S    EENTRO =         0.01719003
  eigenvalues    EBANDS =     -2544.58217063
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.60905054 eV

  energy without entropy =     -482.62624057  energy(sigma->0) =     -482.61478055


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8705
   2-  1s   -505.8680
   3-  1s   -505.8677
   4-  1s   -505.8701
   5-  1s   -506.0284
   6-  1s   -506.0254
   7-  1s   -506.0252
   8-  1s   -506.0282
   9-  1s   -506.0298
  10-  1s   -506.0337
  11-  1s   -506.0340
  12-  1s   -506.0301
  13-  1s   -506.1512
  14-  1s   -506.1418
  15-  1s   -506.1423
  16-  1s   -506.1517
  17-  1s   -505.9794
  18-  1s   -505.9687
  19-  1s   -505.9690
  20-  1s   -505.9797
  21-  1s   -505.9093
  22-  1s   -505.9235
  23-  1s   -505.9237
  24-  1s   -505.9095
  25-  1s   -267.2680
  26-  1s   -267.2462
  27-  1s   -267.2464
  28-  1s   -267.2682
  29-  1s   -267.3665
  30-  1s   -267.3815
  31-  1s   -267.3815
  32-  1s   -267.3666
  33-  1s   -267.2734
  34-  1s   -267.2770
  35-  1s   -267.2770
  36-  1s   -267.2734
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3152
  70-  1s   -378.3149
  71-  1s   -378.3135
  72-  1s   -378.3139
  73-  1s   -376.6119
  74-  1s   -376.6175
  75-  1s   -376.6164
  76-  1s   -376.6107
  77-  1s  -9518.5469  2s  -1151.9910  2p   -997.6412  3s   -123.5749  3p    -77.7722
     
  78-  1s  -9518.5397  2s  -1151.9838  2p   -997.6341  3s   -123.5686  3p    -77.7660
     
  79-  1s  -9518.5396  2s  -1151.9836  2p   -997.6339  3s   -123.5685  3p    -77.7659
     
  80-  1s  -9518.5467  2s  -1151.9908  2p   -997.6411  3s   -123.5747  3p    -77.7720
     

 E-fermi :  -0.6829     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0709      2.00000
      2     -22.0281      2.00000
      3     -21.9427      2.00000
      4     -21.9393      2.00000
      5     -21.8678      2.00000
      6     -21.8674      2.00000
      7     -21.8364      2.00000
      8     -21.8245      2.00000
      9     -21.8110      2.00000
     10     -21.7875      2.00000
     11     -21.7863      2.00000
     12     -21.7655      2.00000
     13     -20.0428      2.00000
     14     -20.0366      2.00000
     15     -20.0311      2.00000
     16     -20.0293      2.00000
     17     -19.8461      2.00000
     18     -19.7959      2.00000
     19     -19.6583      2.00000
     20     -19.6552      2.00000
     21     -19.5972      2.00000
     22     -19.5798      2.00000
     23     -19.5552      2.00000
     24     -19.5416      2.00000
     25     -19.5180      2.00000
     26     -19.4738      2.00000
     27     -19.4634      2.00000
     28     -19.4603      2.00000
     29     -14.4698      2.00000
     30     -14.4687      2.00000
     31     -14.4616      2.00000
     32     -14.4608      2.00000
     33      -9.9377      2.00000
     34      -9.8824      2.00000
     35      -9.8645      2.00000
     36      -9.8051      2.00000
     37      -9.7415      2.00000
     38      -9.6709      2.00000
     39      -9.5969      2.00000
     40      -9.5914      2.00000
     41      -9.2699      2.00000
     42      -9.1521      2.00000
     43      -9.1300      2.00000
     44      -9.0388      2.00000
     45      -8.5991      2.00000
     46      -8.5972      2.00000
     47      -8.5911      2.00000
     48      -8.5705      2.00000
     49      -8.5227      2.00000
     50      -8.5220      2.00000
     51      -8.2618      2.00000
     52      -8.2451      2.00000
     53      -8.2317      2.00000
     54      -8.2246      2.00000
     55      -7.8155      2.00000
     56      -7.6488      2.00000
     57      -7.6240      2.00000
     58      -7.6095      2.00000
     59      -7.5387      2.00000
     60      -7.4429      2.00000
     61      -7.4291      2.00000
     62      -7.4194      2.00000
     63      -7.3522      2.00000
     64      -7.3361      2.00000
     65      -7.1527      2.00000
     66      -7.1366      2.00000
     67      -7.1295      2.00000
     68      -7.0482      2.00000
     69      -6.8063      2.00000
     70      -6.7701      2.00000
     71      -6.7416      2.00000
     72      -6.7256      2.00000
     73      -6.6527      2.00000
     74      -6.5496      2.00000
     75      -6.4859      2.00000
     76      -6.3976      2.00000
     77      -6.2659      2.00000
     78      -6.2072      2.00000
     79      -6.1101      2.00000
     80      -6.0830      2.00000
     81      -6.0538      2.00000
     82      -5.9080      2.00000
     83      -5.7576      2.00000
     84      -5.7157      2.00000
     85      -5.6816      2.00000
     86      -5.5978      2.00000
     87      -5.5750      2.00000
     88      -5.5551      2.00000
     89      -5.4952      2.00000
     90      -5.4483      2.00000
     91      -5.4176      2.00000
     92      -5.4022      2.00000
     93      -5.3017      2.00000
     94      -5.2338      2.00000
     95      -5.1434      2.00000
     96      -5.0659      2.00000
     97      -4.9866      2.00000
     98      -4.9592      2.00000
     99      -4.8248      2.00000
    100      -4.7699      2.00000
    101      -4.7550      2.00000
    102      -4.6332      2.00000
    103      -4.5854      2.00000
    104      -4.5693      2.00000
    105      -4.5184      2.00000
    106      -4.4823      2.00000
    107      -4.4394      2.00000
    108      -4.4193      2.00000
    109      -4.2609      2.00000
    110      -4.2433      2.00000
    111      -4.2034      2.00000
    112      -4.1354      2.00000
    113      -4.0992      2.00000
    114      -3.8962      2.00000
    115      -3.7721      2.00000
    116      -3.7673      2.00000
    117      -3.7463      2.00000
    118      -3.3498      2.00000
    119      -2.9819      2.00000
    120      -2.8442      2.00000
    121      -2.8105      2.00000
    122      -2.7219      2.00000
    123      -2.6721      2.00000
    124      -2.6623      2.00000
    125      -2.5899      2.00000
    126      -2.5053      2.00000
    127      -2.4764      2.00000
    128      -2.4441      2.00000
    129      -2.3612      2.00000
    130      -2.3130      2.00000
    131      -2.2933      2.00000
    132      -2.2884      2.00000
    133      -2.2027      2.00000
    134      -2.1680      2.00000
    135      -2.1073      2.00000
    136      -2.0876      2.00000
    137      -2.0759      2.00000
    138      -2.0555      2.00000
    139      -1.8703      2.00000
    140      -1.8647      2.00000
    141      -1.8263      2.00000
    142      -1.6536      2.00000
    143      -1.6413      2.00000
    144      -1.6299      2.00000
    145      -1.3528      2.00000
    146      -1.3078      2.00000
    147      -1.3042      2.00000
    148      -1.2461      2.00000
    149      -1.2377      2.00000
    150      -1.2142      2.00000
    151      -1.1641      2.00000
    152      -1.0575      2.00000
    153      -1.0274      2.00001
    154      -0.8156      2.06816
    155      -0.7467      1.87215
    156      -0.6970      1.23471
    157       3.5926      0.00000
    158       3.6314      0.00000
    159       3.6916      0.00000
    160       3.7629      0.00000
    161       3.7824      0.00000
    162       3.8890      0.00000
    163       4.0245      0.00000
    164       4.0728      0.00000
    165       4.1134      0.00000
    166       4.1258      0.00000
    167       4.2118      0.00000
    168       4.3918      0.00000
    169       4.6193      0.00000
    170       5.1041      0.00000
    171       5.7011      0.00000
    172       5.8610      0.00000
    173       6.0735      0.00000
    174       6.1391      0.00000
    175       6.3190      0.00000
    176       6.3981      0.00000
    177       6.5792      0.00000
    178       6.5966      0.00000
    179       6.7112      0.00000
    180       6.7697      0.00000
    181       6.8678      0.00000
    182       7.1120      0.00000
    183       7.1313      0.00000
    184       7.4106      0.00000
    185       7.4684      0.00000
    186       7.6085      0.00000
    187       7.7282      0.00000
    188       7.7437      0.00000
    189       7.8674      0.00000
    190       7.9214      0.00000
    191       8.0114      0.00000
    192       8.2251      0.00000
    193       8.2378      0.00000
    194       8.2649      0.00000
    195       8.3157      0.00000
    196       8.4394      0.00000
    197       8.5586      0.00000
    198       8.7066      0.00000
    199       8.7346      0.00000
    200       8.7655      0.00000
    201       8.9234      0.00000
    202       9.0859      0.00000
    203       9.2531      0.00000
    204       9.2747      0.00000
    205       9.2859      0.00000
    206       9.3792      0.00000
    207       9.4435      0.00000
    208       9.5946      0.00000
    209       9.7420      0.00000
    210       9.7449      0.00000
    211       9.7622      0.00000
    212       9.9046      0.00000
    213       9.9969      0.00000
    214      10.1664      0.00000
    215      10.1834      0.00000
    216      10.1902      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0453      2.00000
      2     -22.0086      2.00000
      3     -21.9823      2.00000
      4     -21.9584      2.00000
      5     -21.8561      2.00000
      6     -21.8545      2.00000
      7     -21.8368      2.00000
      8     -21.8304      2.00000
      9     -21.8103      2.00000
     10     -21.7966      2.00000
     11     -21.7843      2.00000
     12     -21.7691      2.00000
     13     -20.0405      2.00000
     14     -20.0365      2.00000
     15     -20.0324      2.00000
     16     -20.0296      2.00000
     17     -19.8046      2.00000
     18     -19.7621      2.00000
     19     -19.7121      2.00000
     20     -19.6895      2.00000
     21     -19.5774      2.00000
     22     -19.5601      2.00000
     23     -19.5492      2.00000
     24     -19.5410      2.00000
     25     -19.5159      2.00000
     26     -19.4867      2.00000
     27     -19.4774      2.00000
     28     -19.4654      2.00000
     29     -14.4680      2.00000
     30     -14.4669      2.00000
     31     -14.4632      2.00000
     32     -14.4622      2.00000
     33      -9.9219      2.00000
     34      -9.8902      2.00000
     35      -9.8394      2.00000
     36      -9.8091      2.00000
     37      -9.7192      2.00000
     38      -9.6566      2.00000
     39      -9.6427      2.00000
     40      -9.6176      2.00000
     41      -9.2390      2.00000
     42      -9.1812      2.00000
     43      -9.0571      2.00000
     44      -9.0243      2.00000
     45      -8.6123      2.00000
     46      -8.6032      2.00000
     47      -8.5882      2.00000
     48      -8.5777      2.00000
     49      -8.4775      2.00000
     50      -8.4174      2.00000
     51      -8.2999      2.00000
     52      -8.2592      2.00000
     53      -8.2430      2.00000
     54      -8.1906      2.00000
     55      -8.1110      2.00000
     56      -7.9647      2.00000
     57      -7.5917      2.00000
     58      -7.5272      2.00000
     59      -7.4522      2.00000
     60      -7.4196      2.00000
     61      -7.4171      2.00000
     62      -7.3914      2.00000
     63      -7.3864      2.00000
     64      -7.3546      2.00000
     65      -7.1430      2.00000
     66      -7.1293      2.00000
     67      -7.0812      2.00000
     68      -7.0558      2.00000
     69      -6.7839      2.00000
     70      -6.7305      2.00000
     71      -6.6845      2.00000
     72      -6.6357      2.00000
     73      -6.5888      2.00000
     74      -6.5628      2.00000
     75      -6.4223      2.00000
     76      -6.3951      2.00000
     77      -6.3062      2.00000
     78      -6.2469      2.00000
     79      -6.2122      2.00000
     80      -6.1384      2.00000
     81      -5.9830      2.00000
     82      -5.8493      2.00000
     83      -5.8424      2.00000
     84      -5.7272      2.00000
     85      -5.6901      2.00000
     86      -5.6158      2.00000
     87      -5.5821      2.00000
     88      -5.5564      2.00000
     89      -5.5083      2.00000
     90      -5.4910      2.00000
     91      -5.4288      2.00000
     92      -5.4170      2.00000
     93      -5.1951      2.00000
     94      -5.1614      2.00000
     95      -5.1484      2.00000
     96      -5.0746      2.00000
     97      -4.8650      2.00000
     98      -4.8112      2.00000
     99      -4.7858      2.00000
    100      -4.6903      2.00000
    101      -4.6794      2.00000
    102      -4.6271      2.00000
    103      -4.6236      2.00000
    104      -4.5688      2.00000
    105      -4.5651      2.00000
    106      -4.5117      2.00000
    107      -4.4950      2.00000
    108      -4.4377      2.00000
    109      -4.2509      2.00000
    110      -4.2290      2.00000
    111      -4.1596      2.00000
    112      -4.1436      2.00000
    113      -4.1034      2.00000
    114      -4.0448      2.00000
    115      -4.0238      2.00000
    116      -3.9782      2.00000
    117      -3.6302      2.00000
    118      -3.2889      2.00000
    119      -3.2712      2.00000
    120      -3.1069      2.00000
    121      -2.6453      2.00000
    122      -2.6414      2.00000
    123      -2.5923      2.00000
    124      -2.5395      2.00000
    125      -2.4780      2.00000
    126      -2.4320      2.00000
    127      -2.4002      2.00000
    128      -2.3951      2.00000
    129      -2.3097      2.00000
    130      -2.2702      2.00000
    131      -2.2413      2.00000
    132      -2.2008      2.00000
    133      -2.1928      2.00000
    134      -2.1638      2.00000
    135      -2.1444      2.00000
    136      -2.1197      2.00000
    137      -2.0768      2.00000
    138      -2.0131      2.00000
    139      -1.9753      2.00000
    140      -1.8605      2.00000
    141      -1.8546      2.00000
    142      -1.7262      2.00000
    143      -1.6653      2.00000
    144      -1.6590      2.00000
    145      -1.3644      2.00000
    146      -1.2940      2.00000
    147      -1.2858      2.00000
    148      -1.2706      2.00000
    149      -1.1888      2.00000
    150      -1.1795      2.00000
    151      -1.0918      2.00000
    152      -1.0394      2.00001
    153      -0.9925      2.00011
    154      -0.9053      2.00727
    155      -0.8502      2.03948
    156      -0.8214      2.06463
    157       3.6025      0.00000
    158       3.6734      0.00000
    159       3.7485      0.00000
    160       3.8151      0.00000
    161       3.8478      0.00000
    162       3.8717      0.00000
    163       3.9510      0.00000
    164       3.9861      0.00000
    165       4.0919      0.00000
    166       4.1528      0.00000
    167       4.2196      0.00000
    168       4.3336      0.00000
    169       4.8232      0.00000
    170       5.2864      0.00000
    171       5.2948      0.00000
    172       5.6494      0.00000
    173       6.0297      0.00000
    174       6.0917      0.00000
    175       6.2616      0.00000
    176       6.3018      0.00000
    177       6.5857      0.00000
    178       6.6036      0.00000
    179       6.7449      0.00000
    180       6.8543      0.00000
    181       6.9321      0.00000
    182       7.0508      0.00000
    183       7.1389      0.00000
    184       7.2957      0.00000
    185       7.4428      0.00000
    186       7.5836      0.00000
    187       7.6260      0.00000
    188       7.8723      0.00000
    189       7.9646      0.00000
    190       7.9950      0.00000
    191       8.1633      0.00000
    192       8.1964      0.00000
    193       8.3442      0.00000
    194       8.4203      0.00000
    195       8.4663      0.00000
    196       8.5276      0.00000
    197       8.6279      0.00000
    198       8.7017      0.00000
    199       8.7909      0.00000
    200       8.9021      0.00000
    201       9.0007      0.00000
    202       9.1199      0.00000
    203       9.1619      0.00000
    204       9.2249      0.00000
    205       9.2485      0.00000
    206       9.2964      0.00000
    207       9.3252      0.00000
    208       9.5388      0.00000
    209       9.6515      0.00000
    210       9.7181      0.00000
    211       9.9601      0.00000
    212      10.0204      0.00000
    213      10.0663      0.00000
    214      10.0982      0.00000
    215      10.1411      0.00000
    216      10.1621      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0412      2.00000
      2     -22.0139      2.00000
      3     -21.9328      2.00000
      4     -21.9301      2.00000
      5     -21.9002      2.00000
      6     -21.8937      2.00000
      7     -21.8307      2.00000
      8     -21.8255      2.00000
      9     -21.8117      2.00000
     10     -21.7978      2.00000
     11     -21.7851      2.00000
     12     -21.7740      2.00000
     13     -20.0381      2.00000
     14     -20.0361      2.00000
     15     -20.0307      2.00000
     16     -20.0292      2.00000
     17     -19.8140      2.00000
     18     -19.7787      2.00000
     19     -19.6543      2.00000
     20     -19.6498      2.00000
     21     -19.6361      2.00000
     22     -19.6287      2.00000
     23     -19.5332      2.00000
     24     -19.5304      2.00000
     25     -19.5000      2.00000
     26     -19.4811      2.00000
     27     -19.4706      2.00000
     28     -19.4660      2.00000
     29     -14.4678      2.00000
     30     -14.4670      2.00000
     31     -14.4630      2.00000
     32     -14.4623      2.00000
     33      -9.8495      2.00000
     34      -9.7929      2.00000
     35      -9.7691      2.00000
     36      -9.7083      2.00000
     37      -9.6734      2.00000
     38      -9.6386      2.00000
     39      -9.5727      2.00000
     40      -9.5273      2.00000
     41      -9.4230      2.00000
     42      -9.2908      2.00000
     43      -9.2457      2.00000
     44      -9.2027      2.00000
     45      -8.7067      2.00000
     46      -8.6968      2.00000
     47      -8.5776      2.00000
     48      -8.5760      2.00000
     49      -8.4442      2.00000
     50      -8.4299      2.00000
     51      -8.2646      2.00000
     52      -8.2584      2.00000
     53      -8.2097      2.00000
     54      -8.1848      2.00000
     55      -8.0546      2.00000
     56      -7.9374      2.00000
     57      -7.5567      2.00000
     58      -7.5168      2.00000
     59      -7.4853      2.00000
     60      -7.4631      2.00000
     61      -7.4253      2.00000
     62      -7.3761      2.00000
     63      -7.3618      2.00000
     64      -7.3410      2.00000
     65      -7.1021      2.00000
     66      -7.0997      2.00000
     67      -7.0723      2.00000
     68      -7.0378      2.00000
     69      -6.7307      2.00000
     70      -6.6743      2.00000
     71      -6.6734      2.00000
     72      -6.6244      2.00000
     73      -6.5957      2.00000
     74      -6.5786      2.00000
     75      -6.4900      2.00000
     76      -6.4850      2.00000
     77      -6.3039      2.00000
     78      -6.3037      2.00000
     79      -6.2244      2.00000
     80      -6.2183      2.00000
     81      -6.0028      2.00000
     82      -5.9195      2.00000
     83      -5.7760      2.00000
     84      -5.7540      2.00000
     85      -5.6522      2.00000
     86      -5.5961      2.00000
     87      -5.5731      2.00000
     88      -5.5480      2.00000
     89      -5.5127      2.00000
     90      -5.4631      2.00000
     91      -5.4081      2.00000
     92      -5.3734      2.00000
     93      -5.2131      2.00000
     94      -5.1955      2.00000
     95      -5.0997      2.00000
     96      -5.0994      2.00000
     97      -4.8524      2.00000
     98      -4.8297      2.00000
     99      -4.7718      2.00000
    100      -4.7233      2.00000
    101      -4.6767      2.00000
    102      -4.6621      2.00000
    103      -4.6130      2.00000
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    105      -4.5481      2.00000
    106      -4.5120      2.00000
    107      -4.4859      2.00000
    108      -4.4494      2.00000
    109      -4.2633      2.00000
    110      -4.2395      2.00000
    111      -4.2040      2.00000
    112      -4.2014      2.00000
    113      -4.1629      2.00000
    114      -4.0604      2.00000
    115      -4.0580      2.00000
    116      -4.0033      2.00000
    117      -3.4901      2.00000
    118      -3.2123      2.00000
    119      -3.0625      2.00000
    120      -2.9933      2.00000
    121      -2.6194      2.00000
    122      -2.6140      2.00000
    123      -2.5419      2.00000
    124      -2.5315      2.00000
    125      -2.4472      2.00000
    126      -2.4252      2.00000
    127      -2.4118      2.00000
    128      -2.3036      2.00000
    129      -2.3015      2.00000
    130      -2.2633      2.00000
    131      -2.2478      2.00000
    132      -2.1954      2.00000
    133      -2.1809      2.00000
    134      -2.1657      2.00000
    135      -2.1151      2.00000
    136      -2.1041      2.00000
    137      -2.0157      2.00000
    138      -2.0154      2.00000
    139      -1.9485      2.00000
    140      -1.9190      2.00000
    141      -1.8341      2.00000
    142      -1.8177      2.00000
    143      -1.7794      2.00000
    144      -1.7211      2.00000
    145      -1.4741      2.00000
    146      -1.4478      2.00000
    147      -1.2777      2.00000
    148      -1.2623      2.00000
    149      -1.1831      2.00000
    150      -1.1446      2.00000
    151      -1.0639      2.00000
    152      -1.0288      2.00001
    153      -1.0073      2.00004
    154      -0.8837      2.01561
    155      -0.8646      2.02761
    156      -0.8221      2.06417
    157       3.5486      0.00000
    158       3.5730      0.00000
    159       3.7209      0.00000
    160       3.7597      0.00000
    161       3.8017      0.00000
    162       3.8618      0.00000
    163       3.9259      0.00000
    164       3.9564      0.00000
    165       4.1966      0.00000
    166       4.2086      0.00000
    167       4.2859      0.00000
    168       4.3697      0.00000
    169       4.9091      0.00000
    170       5.3524      0.00000
    171       5.5863      0.00000
    172       5.7650      0.00000
    173       6.0270      0.00000
    174       6.1400      0.00000
    175       6.1503      0.00000
    176       6.3191      0.00000
    177       6.3372      0.00000
    178       6.4181      0.00000
    179       6.5717      0.00000
    180       6.7076      0.00000
    181       6.9447      0.00000
    182       6.9821      0.00000
    183       7.1242      0.00000
    184       7.1948      0.00000
    185       7.6567      0.00000
    186       7.6804      0.00000
    187       7.8146      0.00000
    188       7.9200      0.00000
    189       7.9349      0.00000
    190       8.0654      0.00000
    191       8.0925      0.00000
    192       8.1205      0.00000
    193       8.2265      0.00000
    194       8.2403      0.00000
    195       8.3880      0.00000
    196       8.5030      0.00000
    197       8.5420      0.00000
    198       8.6510      0.00000
    199       8.8084      0.00000
    200       8.9007      0.00000
    201       8.9144      0.00000
    202       9.0980      0.00000
    203       9.1735      0.00000
    204       9.1928      0.00000
    205       9.2522      0.00000
    206       9.4815      0.00000
    207       9.5498      0.00000
    208       9.6778      0.00000
    209       9.7517      0.00000
    210       9.8140      0.00000
    211       9.8787      0.00000
    212       9.9160      0.00000
    213       9.9827      0.00000
    214      10.0911      0.00000
    215      10.1230      0.00000
    216      10.2035      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0205      2.00000
      2     -21.9979      2.00000
      3     -21.9645      2.00000
      4     -21.9490      2.00000
      5     -21.8796      2.00000
      6     -21.8759      2.00000
      7     -21.8431      2.00000
      8     -21.8366      2.00000
      9     -21.8156      2.00000
     10     -21.7999      2.00000
     11     -21.7834      2.00000
     12     -21.7761      2.00000
     13     -20.0375      2.00000
     14     -20.0359      2.00000
     15     -20.0309      2.00000
     16     -20.0290      2.00000
     17     -19.7798      2.00000
     18     -19.7511      2.00000
     19     -19.6984      2.00000
     20     -19.6802      2.00000
     21     -19.6054      2.00000
     22     -19.5985      2.00000
     23     -19.5469      2.00000
     24     -19.5435      2.00000
     25     -19.5067      2.00000
     26     -19.4999      2.00000
     27     -19.4674      2.00000
     28     -19.4615      2.00000
     29     -14.4671      2.00000
     30     -14.4661      2.00000
     31     -14.4636      2.00000
     32     -14.4627      2.00000
     33      -9.8415      2.00000
     34      -9.8019      2.00000
     35      -9.7483      2.00000
     36      -9.7194      2.00000
     37      -9.6380      2.00000
     38      -9.6269      2.00000
     39      -9.5848      2.00000
     40      -9.5599      2.00000
     41      -9.3849      2.00000
     42      -9.2997      2.00000
     43      -9.2653      2.00000
     44      -9.2189      2.00000
     45      -8.7169      2.00000
     46      -8.7064      2.00000
     47      -8.5845      2.00000
     48      -8.5773      2.00000
     49      -8.4117      2.00000
     50      -8.3597      2.00000
     51      -8.3011      2.00000
     52      -8.2784      2.00000
     53      -8.2094      2.00000
     54      -8.1347      2.00000
     55      -8.1142      2.00000
     56      -7.9868      2.00000
     57      -7.5415      2.00000
     58      -7.5182      2.00000
     59      -7.4923      2.00000
     60      -7.4681      2.00000
     61      -7.3989      2.00000
     62      -7.3756      2.00000
     63      -7.3637      2.00000
     64      -7.3440      2.00000
     65      -7.0983      2.00000
     66      -7.0905      2.00000
     67      -7.0732      2.00000
     68      -7.0505      2.00000
     69      -6.7496      2.00000
     70      -6.6870      2.00000
     71      -6.6852      2.00000
     72      -6.6422      2.00000
     73      -6.5734      2.00000
     74      -6.5522      2.00000
     75      -6.4792      2.00000
     76      -6.4280      2.00000
     77      -6.3213      2.00000
     78      -6.3102      2.00000
     79      -6.2471      2.00000
     80      -6.2000      2.00000
     81      -5.9885      2.00000
     82      -5.9257      2.00000
     83      -5.8109      2.00000
     84      -5.7802      2.00000
     85      -5.6397      2.00000
     86      -5.6048      2.00000
     87      -5.5757      2.00000
     88      -5.5401      2.00000
     89      -5.5038      2.00000
     90      -5.4859      2.00000
     91      -5.4170      2.00000
     92      -5.3634      2.00000
     93      -5.2243      2.00000
     94      -5.1654      2.00000
     95      -5.1193      2.00000
     96      -5.1060      2.00000
     97      -4.8869      2.00000
     98      -4.8290      2.00000
     99      -4.7755      2.00000
    100      -4.7380      2.00000
    101      -4.6976      2.00000
    102      -4.6695      2.00000
    103      -4.6255      2.00000
    104      -4.6139      2.00000
    105      -4.5835      2.00000
    106      -4.5139      2.00000
    107      -4.4629      2.00000
    108      -4.4264      2.00000
    109      -4.2665      2.00000
    110      -4.2482      2.00000
    111      -4.2406      2.00000
    112      -4.2152      2.00000
    113      -4.1156      2.00000
    114      -4.0396      2.00000
    115      -4.0133      2.00000
    116      -3.8824      2.00000
    117      -3.3337      2.00000
    118      -3.1306      2.00000
    119      -2.9349      2.00000
    120      -2.8813      2.00000
    121      -2.8030      2.00000
    122      -2.7645      2.00000
    123      -2.6250      2.00000
    124      -2.5334      2.00000
    125      -2.4802      2.00000
    126      -2.4226      2.00000
    127      -2.3666      2.00000
    128      -2.3330      2.00000
    129      -2.2990      2.00000
    130      -2.2740      2.00000
    131      -2.2438      2.00000
    132      -2.2110      2.00000
    133      -2.1737      2.00000
    134      -2.1120      2.00000
    135      -2.0785      2.00000
    136      -2.0461      2.00000
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    138      -1.9905      2.00000
    139      -1.9597      2.00000
    140      -1.9278      2.00000
    141      -1.8622      2.00000
    142      -1.8000      2.00000
    143      -1.7586      2.00000
    144      -1.7375      2.00000
    145      -1.4811      2.00000
    146      -1.4472      2.00000
    147      -1.3476      2.00000
    148      -1.2867      2.00000
    149      -1.2358      2.00000
    150      -1.1728      2.00000
    151      -1.1312      2.00000
    152      -1.1045      2.00000
    153      -0.9550      2.00082
    154      -0.8958      2.01033
    155      -0.8277      2.05985
    156      -0.7739      2.02592
    157       3.5952      0.00000
    158       3.6412      0.00000
    159       3.7011      0.00000
    160       3.7618      0.00000
    161       3.8251      0.00000
    162       3.8773      0.00000
    163       3.9056      0.00000
    164       3.9473      0.00000
    165       4.1310      0.00000
    166       4.2139      0.00000
    167       4.2596      0.00000
    168       4.3337      0.00000
    169       5.0665      0.00000
    170       5.4343      0.00000
    171       5.5058      0.00000
    172       5.7146      0.00000
    173       5.8497      0.00000
    174       5.9895      0.00000
    175       6.0418      0.00000
    176       6.1603      0.00000
    177       6.3441      0.00000
    178       6.3936      0.00000
    179       6.4679      0.00000
    180       6.6056      0.00000
    181       7.0500      0.00000
    182       7.1102      0.00000
    183       7.2664      0.00000
    184       7.3442      0.00000
    185       7.6615      0.00000
    186       7.7680      0.00000
    187       7.8525      0.00000
    188       7.9514      0.00000
    189       8.0317      0.00000
    190       8.0681      0.00000
    191       8.1396      0.00000
    192       8.2217      0.00000
    193       8.3424      0.00000
    194       8.3691      0.00000
    195       8.4286      0.00000
    196       8.4812      0.00000
    197       8.6087      0.00000
    198       8.6618      0.00000
    199       8.8279      0.00000
    200       8.9382      0.00000
    201       9.0476      0.00000
    202       9.1248      0.00000
    203       9.1736      0.00000
    204       9.2672      0.00000
    205       9.2920      0.00000
    206       9.4178      0.00000
    207       9.5125      0.00000
    208       9.5679      0.00000
    209       9.6618      0.00000
    210       9.7398      0.00000
    211       9.8182      0.00000
    212       9.8977      0.00000
    213       9.9885      0.00000
    214      10.0252      0.00000
    215      10.1048      0.00000
    216      10.1555      0.00000

 k-point     5 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0402      2.00000
      2     -22.0151      2.00000
      3     -21.9339      2.00000
      4     -21.9287      2.00000
      5     -21.9024      2.00000
      6     -21.8916      2.00000
      7     -21.8311      2.00000
      8     -21.8249      2.00000
      9     -21.8055      2.00000
     10     -21.8031      2.00000
     11     -21.7888      2.00000
     12     -21.7715      2.00000
     13     -20.0388      2.00000
     14     -20.0353      2.00000
     15     -20.0308      2.00000
     16     -20.0292      2.00000
     17     -19.8131      2.00000
     18     -19.7798      2.00000
     19     -19.6558      2.00000
     20     -19.6481      2.00000
     21     -19.6360      2.00000
     22     -19.6290      2.00000
     23     -19.5339      2.00000
     24     -19.5299      2.00000
     25     -19.4987      2.00000
     26     -19.4815      2.00000
     27     -19.4707      2.00000
     28     -19.4663      2.00000
     29     -14.4678      2.00000
     30     -14.4670      2.00000
     31     -14.4630      2.00000
     32     -14.4623      2.00000
     33      -9.8424      2.00000
     34      -9.7950      2.00000
     35      -9.7804      2.00000
     36      -9.7026      2.00000
     37      -9.6747      2.00000
     38      -9.6370      2.00000
     39      -9.5745      2.00000
     40      -9.5258      2.00000
     41      -9.4206      2.00000
     42      -9.2928      2.00000
     43      -9.2434      2.00000
     44      -9.2050      2.00000
     45      -8.7080      2.00000
     46      -8.6969      2.00000
     47      -8.5785      2.00000
     48      -8.5735      2.00000
     49      -8.4452      2.00000
     50      -8.4285      2.00000
     51      -8.2638      2.00000
     52      -8.2581      2.00000
     53      -8.2136      2.00000
     54      -8.1827      2.00000
     55      -8.0533      2.00000
     56      -7.9388      2.00000
     57      -7.5509      2.00000
     58      -7.5204      2.00000
     59      -7.4913      2.00000
     60      -7.4612      2.00000
     61      -7.4203      2.00000
     62      -7.3820      2.00000
     63      -7.3561      2.00000
     64      -7.3436      2.00000
     65      -7.1016      2.00000
     66      -7.0998      2.00000
     67      -7.0732      2.00000
     68      -7.0368      2.00000
     69      -6.7320      2.00000
     70      -6.6760      2.00000
     71      -6.6685      2.00000
     72      -6.6212      2.00000
     73      -6.5927      2.00000
     74      -6.5881      2.00000
     75      -6.4889      2.00000
     76      -6.4878      2.00000
     77      -6.3065      2.00000
     78      -6.2984      2.00000
     79      -6.2245      2.00000
     80      -6.2173      2.00000
     81      -6.0013      2.00000
     82      -5.9211      2.00000
     83      -5.7807      2.00000
     84      -5.7487      2.00000
     85      -5.6556      2.00000
     86      -5.5935      2.00000
     87      -5.5809      2.00000
     88      -5.5459      2.00000
     89      -5.5085      2.00000
     90      -5.4582      2.00000
     91      -5.4148      2.00000
     92      -5.3723      2.00000
     93      -5.2119      2.00000
     94      -5.1978      2.00000
     95      -5.1001      2.00000
     96      -5.0957      2.00000
     97      -4.8518      2.00000
     98      -4.8314      2.00000
     99      -4.7704      2.00000
    100      -4.7237      2.00000
    101      -4.6758      2.00000
    102      -4.6636      2.00000
    103      -4.6118      2.00000
    104      -4.5625      2.00000
    105      -4.5479      2.00000
    106      -4.5130      2.00000
    107      -4.4848      2.00000
    108      -4.4493      2.00000
    109      -4.2605      2.00000
    110      -4.2421      2.00000
    111      -4.2083      2.00000
    112      -4.2050      2.00000
    113      -4.1555      2.00000
    114      -4.0611      2.00000
    115      -4.0587      2.00000
    116      -4.0004      2.00000
    117      -3.4912      2.00000
    118      -3.2130      2.00000
    119      -3.0651      2.00000
    120      -2.9901      2.00000
    121      -2.6178      2.00000
    122      -2.6116      2.00000
    123      -2.5447      2.00000
    124      -2.5358      2.00000
    125      -2.4459      2.00000
    126      -2.4206      2.00000
    127      -2.4068      2.00000
    128      -2.3027      2.00000
    129      -2.3016      2.00000
    130      -2.2639      2.00000
    131      -2.2513      2.00000
    132      -2.1919      2.00000
    133      -2.1862      2.00000
    134      -2.1631      2.00000
    135      -2.1184      2.00000
    136      -2.1054      2.00000
    137      -2.0191      2.00000
    138      -2.0175      2.00000
    139      -1.9442      2.00000
    140      -1.9235      2.00000
    141      -1.8366      2.00000
    142      -1.8171      2.00000
    143      -1.7695      2.00000
    144      -1.7221      2.00000
    145      -1.4792      2.00000
    146      -1.4474      2.00000
    147      -1.2726      2.00000
    148      -1.2719      2.00000
    149      -1.1736      2.00000
    150      -1.1457      2.00000
    151      -1.0655      2.00000
    152      -1.0278      2.00001
    153      -1.0058      2.00005
    154      -0.8864      2.01430
    155      -0.8626      2.02909
    156      -0.8232      2.06335
    157       3.5484      0.00000
    158       3.5730      0.00000
    159       3.7218      0.00000
    160       3.7611      0.00000
    161       3.8021      0.00000
    162       3.8589      0.00000
    163       3.9205      0.00000
    164       3.9620      0.00000
    165       4.1973      0.00000
    166       4.2055      0.00000
    167       4.2931      0.00000
    168       4.3651      0.00000
    169       4.9118      0.00000
    170       5.3461      0.00000
    171       5.5799      0.00000
    172       5.7708      0.00000
    173       6.0301      0.00000
    174       6.1481      0.00000
    175       6.1640      0.00000
    176       6.3150      0.00000
    177       6.3345      0.00000
    178       6.4017      0.00000
    179       6.5738      0.00000
    180       6.7123      0.00000
    181       6.9516      0.00000
    182       6.9686      0.00000
    183       7.1216      0.00000
    184       7.1978      0.00000
    185       7.6668      0.00000
    186       7.6806      0.00000
    187       7.8050      0.00000
    188       7.9206      0.00000
    189       7.9336      0.00000
    190       8.0466      0.00000
    191       8.0899      0.00000
    192       8.1341      0.00000
    193       8.2184      0.00000
    194       8.2387      0.00000
    195       8.3986      0.00000
    196       8.5084      0.00000
    197       8.5395      0.00000
    198       8.6827      0.00000
    199       8.8171      0.00000
    200       8.8816      0.00000
    201       8.9013      0.00000
    202       9.0683      0.00000
    203       9.1851      0.00000
    204       9.2153      0.00000
    205       9.2575      0.00000
    206       9.4622      0.00000
    207       9.5576      0.00000
    208       9.6859      0.00000
    209       9.7478      0.00000
    210       9.7915      0.00000
    211       9.8874      0.00000
    212       9.9259      0.00000
    213       9.9974      0.00000
    214      10.0858      0.00000
    215      10.1269      0.00000
    216      10.2300      0.00000

 k-point     6 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0195      2.00000
      2     -21.9992      2.00000
      3     -21.9645      2.00000
      4     -21.9486      2.00000
      5     -21.8822      2.00000
      6     -21.8744      2.00000
      7     -21.8431      2.00000
      8     -21.8346      2.00000
      9     -21.8117      2.00000
     10     -21.8047      2.00000
     11     -21.7860      2.00000
     12     -21.7734      2.00000
     13     -20.0380      2.00000
     14     -20.0354      2.00000
     15     -20.0309      2.00000
     16     -20.0291      2.00000
     17     -19.7791      2.00000
     18     -19.7522      2.00000
     19     -19.6984      2.00000
     20     -19.6798      2.00000
     21     -19.6058      2.00000
     22     -19.5985      2.00000
     23     -19.5454      2.00000
     24     -19.5442      2.00000
     25     -19.5064      2.00000
     26     -19.5008      2.00000
     27     -19.4672      2.00000
     28     -19.4615      2.00000
     29     -14.4671      2.00000
     30     -14.4660      2.00000
     31     -14.4638      2.00000
     32     -14.4626      2.00000
     33      -9.8315      2.00000
     34      -9.8071      2.00000
     35      -9.7645      2.00000
     36      -9.7101      2.00000
     37      -9.6378      2.00000
     38      -9.6257      2.00000
     39      -9.5857      2.00000
     40      -9.5585      2.00000
     41      -9.3843      2.00000
     42      -9.2970      2.00000
     43      -9.2660      2.00000
     44      -9.2214      2.00000
     45      -8.7190      2.00000
     46      -8.7063      2.00000
     47      -8.5844      2.00000
     48      -8.5749      2.00000
     49      -8.4113      2.00000
     50      -8.3601      2.00000
     51      -8.3039      2.00000
     52      -8.2756      2.00000
     53      -8.2117      2.00000
     54      -8.1349      2.00000
     55      -8.1121      2.00000
     56      -7.9864      2.00000
     57      -7.5411      2.00000
     58      -7.5158      2.00000
     59      -7.4956      2.00000
     60      -7.4679      2.00000
     61      -7.3996      2.00000
     62      -7.3758      2.00000
     63      -7.3630      2.00000
     64      -7.3443      2.00000
     65      -7.0972      2.00000
     66      -7.0913      2.00000
     67      -7.0785      2.00000
     68      -7.0437      2.00000
     69      -6.7554      2.00000
     70      -6.6913      2.00000
     71      -6.6690      2.00000
     72      -6.6468      2.00000
     73      -6.5752      2.00000
     74      -6.5564      2.00000
     75      -6.4741      2.00000
     76      -6.4310      2.00000
     77      -6.3268      2.00000
     78      -6.3041      2.00000
     79      -6.2449      2.00000
     80      -6.2007      2.00000
     81      -5.9888      2.00000
     82      -5.9274      2.00000
     83      -5.8113      2.00000
     84      -5.7769      2.00000
     85      -5.6431      2.00000
     86      -5.6122      2.00000
     87      -5.5722      2.00000
     88      -5.5378      2.00000
     89      -5.5027      2.00000
     90      -5.4831      2.00000
     91      -5.4167      2.00000
     92      -5.3674      2.00000
     93      -5.2235      2.00000
     94      -5.1631      2.00000
     95      -5.1192      2.00000
     96      -5.1034      2.00000
     97      -4.8894      2.00000
     98      -4.8307      2.00000
     99      -4.7771      2.00000
    100      -4.7390      2.00000
    101      -4.6958      2.00000
    102      -4.6692      2.00000
    103      -4.6250      2.00000
    104      -4.6122      2.00000
    105      -4.5837      2.00000
    106      -4.5140      2.00000
    107      -4.4628      2.00000
    108      -4.4263      2.00000
    109      -4.2663      2.00000
    110      -4.2484      2.00000
    111      -4.2406      2.00000
    112      -4.2175      2.00000
    113      -4.1149      2.00000
    114      -4.0423      2.00000
    115      -4.0089      2.00000
    116      -3.8812      2.00000
    117      -3.3349      2.00000
    118      -3.1313      2.00000
    119      -2.9359      2.00000
    120      -2.8800      2.00000
    121      -2.8056      2.00000
    122      -2.7632      2.00000
    123      -2.6200      2.00000
    124      -2.5375      2.00000
    125      -2.4764      2.00000
    126      -2.4235      2.00000
    127      -2.3653      2.00000
    128      -2.3343      2.00000
    129      -2.2960      2.00000
    130      -2.2722      2.00000
    131      -2.2428      2.00000
    132      -2.2134      2.00000
    133      -2.1749      2.00000
    134      -2.1137      2.00000
    135      -2.0782      2.00000
    136      -2.0509      2.00000
    137      -2.0132      2.00000
    138      -1.9911      2.00000
    139      -1.9617      2.00000
    140      -1.9289      2.00000
    141      -1.8603      2.00000
    142      -1.8004      2.00000
    143      -1.7508      2.00000
    144      -1.7393      2.00000
    145      -1.4842      2.00000
    146      -1.4494      2.00000
    147      -1.3478      2.00000
    148      -1.2897      2.00000
    149      -1.2312      2.00000
    150      -1.1657      2.00000
    151      -1.1364      2.00000
    152      -1.1054      2.00000
    153      -0.9568      2.00075
    154      -0.8887      2.01321
    155      -0.8318      2.05634
    156      -0.7741      2.02666
    157       3.5960      0.00000
    158       3.6403      0.00000
    159       3.7023      0.00000
    160       3.7618      0.00000
    161       3.8260      0.00000
    162       3.8740      0.00000
    163       3.9044      0.00000
    164       3.9487      0.00000
    165       4.1303      0.00000
    166       4.2157      0.00000
    167       4.2649      0.00000
    168       4.3284      0.00000
    169       5.0691      0.00000
    170       5.4362      0.00000
    171       5.5003      0.00000
    172       5.7085      0.00000
    173       5.8443      0.00000
    174       5.9914      0.00000
    175       6.0514      0.00000
    176       6.1715      0.00000
    177       6.3461      0.00000
    178       6.3996      0.00000
    179       6.4540      0.00000
    180       6.6014      0.00000
    181       7.0609      0.00000
    182       7.1017      0.00000
    183       7.2678      0.00000
    184       7.3357      0.00000
    185       7.6667      0.00000
    186       7.7575      0.00000
    187       7.8527      0.00000
    188       7.9505      0.00000
    189       8.0393      0.00000
    190       8.0714      0.00000
    191       8.1402      0.00000
    192       8.2201      0.00000
    193       8.3392      0.00000
    194       8.3685      0.00000
    195       8.4276      0.00000
    196       8.4771      0.00000
    197       8.6144      0.00000
    198       8.6705      0.00000
    199       8.8240      0.00000
    200       8.9472      0.00000
    201       9.0503      0.00000
    202       9.1004      0.00000
    203       9.1637      0.00000
    204       9.2801      0.00000
    205       9.3179      0.00000
    206       9.4048      0.00000
    207       9.5085      0.00000
    208       9.5775      0.00000
    209       9.6600      0.00000
    210       9.7518      0.00000
    211       9.8090      0.00000
    212       9.9004      0.00000
    213       9.9823      0.00000
    214      10.0396      0.00000
    215      10.1076      0.00000
    216      10.1467      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.966 -15.841   0.100   0.037   0.030  -0.126  -0.047  -0.038
-15.841  19.378  -0.128  -0.047  -0.038   0.161   0.060   0.048
  0.100  -0.128  -9.510  -0.017  -0.070  11.623   0.023   0.093
  0.037  -0.047  -0.017  -9.408  -0.030   0.023  11.487   0.040
  0.030  -0.038  -0.070  -0.030  -9.404   0.093   0.040  11.482
 -0.126   0.161  11.623   0.023   0.093 -14.095  -0.030  -0.125
 -0.047   0.060   0.023  11.487   0.040  -0.030 -13.914  -0.054
 -0.038   0.048   0.093   0.040  11.482  -0.125  -0.054 -13.905
 total augmentation occupancy for first ion, spin component:           1
  2.761   0.469  -0.418  -0.140  -0.159  -0.184  -0.063  -0.068
  0.469   0.155  -0.365  -0.129  -0.122  -0.095  -0.033  -0.034
 -0.418  -0.365   2.459   0.166   0.183   0.432   0.060   0.120
 -0.140  -0.129   0.166   2.025  -0.015   0.060   0.216   0.028
 -0.159  -0.122   0.183  -0.015   2.196   0.120   0.028   0.253
 -0.184  -0.095   0.432   0.060   0.120   0.094   0.018   0.033
 -0.063  -0.033   0.060   0.216   0.028   0.018   0.031   0.007
 -0.068  -0.034   0.120   0.028   0.253   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.559   0.000   5.131
  2        1.572   3.564   0.000   5.136
  3        1.572   3.564   0.000   5.136
  4        1.572   3.559   0.000   5.131
  5        1.570   3.555   0.000   5.125
  6        1.570   3.556   0.000   5.126
  7        1.570   3.556   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.571   3.562   0.000   5.133
 10        1.572   3.563   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.571   3.562   0.000   5.133
 13        1.571   3.561   0.000   5.132
 14        1.570   3.555   0.000   5.125
 15        1.570   3.555   0.000   5.125
 16        1.571   3.561   0.000   5.132
 17        1.571   3.564   0.000   5.135
 18        1.569   3.559   0.000   5.128
 19        1.569   3.559   0.000   5.128
 20        1.571   3.564   0.000   5.135
 21        1.570   3.560   0.000   5.130
 22        1.571   3.565   0.000   5.136
 23        1.571   3.565   0.000   5.136
 24        1.570   3.560   0.000   5.129
 25        0.873   1.703   0.000   2.577
 26        0.875   1.709   0.000   2.584
 27        0.875   1.709   0.000   2.584
 28        0.873   1.704   0.000   2.577
 29        0.875   1.710   0.000   2.585
 30        0.873   1.704   0.000   2.578
 31        0.873   1.704   0.000   2.578
 32        0.875   1.710   0.000   2.585
 33        0.874   1.703   0.000   2.577
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.577
 37        0.626   0.044   0.000   0.670
 38        0.631   0.045   0.000   0.676
 39        0.631   0.045   0.000   0.676
 40        0.627   0.044   0.000   0.670
 41        0.631   0.045   0.000   0.676
 42        0.626   0.044   0.000   0.669
 43        0.626   0.044   0.000   0.669
 44        0.631   0.045   0.000   0.676
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.576   0.084   0.000   0.660
 50        0.570   0.081   0.000   0.652
 51        0.570   0.081   0.000   0.652
 52        0.576   0.084   0.000   0.660
 53        0.579   0.081   0.000   0.660
 54        0.587   0.084   0.000   0.671
 55        0.587   0.084   0.000   0.671
 56        0.579   0.081   0.000   0.660
 57        0.585   0.080   0.000   0.665
 58        0.583   0.079   0.000   0.662
 59        0.583   0.079   0.000   0.662
 60        0.585   0.080   0.000   0.665
 61        0.617   0.080   0.000   0.698
 62        0.624   0.083   0.000   0.707
 63        0.624   0.083   0.000   0.707
 64        0.617   0.080   0.000   0.698
 65        0.621   0.085   0.000   0.706
 66        0.613   0.082   0.000   0.695
 67        0.613   0.082   0.000   0.695
 68        0.621   0.085   0.000   0.706
 69        1.216   2.757   0.000   3.973
 70        1.217   2.757   0.000   3.973
 71        1.217   2.756   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.879
 75        1.232   2.647   0.000   3.879
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.944 131.264  39.663 249.871

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    2.51: real time    2.51
    STRESS:  cpu time    5.10: real time    5.10
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.95996 -2965.16597 -3819.01339     0.00001   -12.42767    -0.00021
  Hartree  3196.41468  3661.08732  3275.06326    -0.00001    -6.61918    -0.00004
  E(xc)   -1437.40009 -1435.00091 -1436.87676    -0.00008     0.01361    -0.00000
  Local   -3194.86807 -4500.02496 -3309.52702     0.00002    17.77797     0.00021
  n-local  -948.36317  -979.41379  -965.25807     0.00003     0.34382     0.00832
  augment   313.69639   319.29727   317.86197    -0.00005    -0.01343    -0.00000
  Kinetic  5261.18716  5254.25418  5293.34638     0.00146    -2.53658    -0.02975
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.90069     0.22689     0.79011     0.00000    -3.46145     0.00000
  in kB       1.88847     0.47572     1.65661     0.00000    -7.25759     0.00000
  external pressure =        1.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.057378929     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000 -0.000654976  0.087330166

  length of vectors
     8.722673782  7.650739083 11.450796950     0.114643746  0.130710002  0.087332622


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.101E+03 -.895E+02 -.115E+03   -.892E+02 0.129E+03 0.130E+03   -.117E+02 -.396E+02 -.148E+02   0.103E-02 -.172E-02 -.529E-03
   -.996E+02 0.924E+02 -.113E+03   0.874E+02 -.132E+03 0.127E+03   0.121E+02 0.399E+02 -.142E+02   -.770E-03 0.147E-02 -.465E-04
   0.996E+02 0.924E+02 -.113E+03   -.874E+02 -.132E+03 0.127E+03   -.121E+02 0.399E+02 -.142E+02   -.110E-02 -.161E-02 0.476E-03
   -.101E+03 -.895E+02 -.115E+03   0.892E+02 0.129E+03 0.130E+03   0.117E+02 -.396E+02 -.148E+02   0.828E-03 0.136E-02 0.376E-05
   0.841E+02 -.978E+02 -.105E+03   -.123E+03 0.903E+02 0.117E+03   0.393E+02 0.756E+01 -.117E+02   0.176E-02 -.167E-02 -.174E-03
   -.826E+02 0.994E+02 -.105E+03   0.122E+03 -.921E+02 0.117E+03   -.391E+02 -.735E+01 -.118E+02   -.908E-03 0.128E-02 -.345E-04
   0.826E+02 0.994E+02 -.105E+03   -.122E+03 -.921E+02 0.117E+03   0.391E+02 -.735E+01 -.118E+02   -.168E-02 -.172E-02 0.128E-03
   -.841E+02 -.978E+02 -.105E+03   0.123E+03 0.903E+02 0.117E+03   -.393E+02 0.756E+01 -.117E+02   0.826E-03 0.131E-02 -.115E-04
   -.747E+02 -.897E+02 0.126E+03   0.111E+03 0.778E+02 -.145E+03   -.362E+02 0.119E+02 0.195E+02   0.126E-02 0.175E-02 -.123E-03
   0.768E+02 0.882E+02 0.126E+03   -.113E+03 -.759E+02 -.145E+03   0.365E+02 -.122E+02 0.194E+02   -.663E-03 -.126E-02 0.286E-04
   -.768E+02 0.882E+02 0.126E+03   0.113E+03 -.759E+02 -.145E+03   -.365E+02 -.122E+02 0.194E+02   -.132E-02 0.168E-02 0.148E-03
   0.747E+02 -.897E+02 0.126E+03   -.111E+03 0.778E+02 -.145E+03   0.362E+02 0.119E+02 0.195E+02   0.721E-03 -.120E-02 0.340E-05
   -.630E+02 -.769E+02 0.127E+03   0.458E+02 0.110E+03 -.146E+03   0.172E+02 -.329E+02 0.192E+02   0.120E-02 0.168E-02 -.473E-03
   0.652E+02 0.736E+02 0.128E+03   -.486E+02 -.106E+03 -.148E+03   -.167E+02 0.324E+02 0.196E+02   -.867E-03 -.150E-02 -.128E-03
   -.652E+02 0.736E+02 0.128E+03   0.486E+02 -.106E+03 -.148E+03   0.167E+02 0.324E+02 0.196E+02   -.116E-02 0.168E-02 0.490E-03
   0.630E+02 -.769E+02 0.127E+03   -.458E+02 0.110E+03 -.146E+03   -.172E+02 -.329E+02 0.192E+02   0.832E-03 -.151E-02 0.143E-03
   -.821E+02 -.160E+03 -.298E+01   0.915E+02 0.183E+03 -.310E+02   -.939E+01 -.229E+02 0.339E+02   0.468E-03 0.161E-02 0.408E-03
   0.819E+02 0.160E+03 -.670E+01   -.911E+02 -.183E+03 -.264E+02   0.923E+01 0.227E+02 0.332E+02   -.413E-03 -.170E-02 -.211E-03
   -.819E+02 0.160E+03 -.670E+01   0.911E+02 -.183E+03 -.264E+02   -.923E+01 0.227E+02 0.332E+02   -.410E-03 0.149E-02 -.570E-03
   0.821E+02 -.160E+03 -.298E+01   -.915E+02 0.183E+03 -.310E+02   0.939E+01 -.229E+02 0.339E+02   0.366E-03 -.159E-02 0.446E-04
   0.923E+01 -.161E+03 0.590E+01   -.189E+02 0.186E+03 0.275E+02   0.970E+01 -.244E+02 -.335E+02   0.587E-03 0.154E-02 0.488E-03
   -.107E+02 0.161E+03 0.237E+01   0.207E+02 -.185E+03 0.319E+02   -.997E+01 0.245E+02 -.342E+02   -.934E-03 -.157E-02 -.295E-03
   0.107E+02 0.161E+03 0.237E+01   -.207E+02 -.185E+03 0.319E+02   0.997E+01 0.245E+02 -.342E+02   -.623E-03 0.142E-02 -.273E-03
   -.923E+01 -.161E+03 0.590E+01   0.189E+02 0.186E+03 0.275E+02   -.970E+01 -.244E+02 -.335E+02   0.966E-03 -.145E-02 0.503E-03
   -.592E+02 0.808E+02 0.416E+02   0.636E+02 -.856E+02 -.455E+02   -.439E+01 0.489E+01 0.397E+01   0.873E-03 -.135E-02 -.279E-03
   0.583E+02 -.815E+02 0.405E+02   -.627E+02 0.865E+02 -.444E+02   0.439E+01 -.498E+01 0.393E+01   -.681E-03 0.101E-02 -.179E-03
   -.583E+02 -.815E+02 0.405E+02   0.627E+02 0.865E+02 -.444E+02   -.439E+01 -.498E+01 0.393E+01   -.882E-03 -.132E-02 0.257E-03
   0.592E+02 0.808E+02 0.416E+02   -.636E+02 -.856E+02 -.455E+02   0.439E+01 0.489E+01 0.397E+01   0.688E-03 0.982E-03 0.159E-03
   0.415E+02 0.396E+02 -.918E+02   -.444E+02 -.432E+02 0.982E+02   0.298E+01 0.347E+01 -.636E+01   0.627E-03 0.149E-02 -.330E-03
   -.434E+02 -.379E+02 -.923E+02   0.466E+02 0.412E+02 0.987E+02   -.303E+01 -.339E+01 -.637E+01   -.927E-03 -.885E-03 -.144E-03
   0.434E+02 -.379E+02 -.923E+02   -.466E+02 0.412E+02 0.987E+02   0.303E+01 -.339E+01 -.637E+01   -.640E-03 0.142E-02 0.299E-03
   -.415E+02 0.396E+02 -.918E+02   0.444E+02 -.432E+02 0.982E+02   -.298E+01 0.347E+01 -.636E+01   0.941E-03 -.822E-03 0.112E-03
   -.264E+02 0.110E+03 -.592E+01   0.266E+02 -.118E+03 0.603E+01   -.267E+00 0.777E+01 0.124E+00   0.348E-03 0.626E-03 -.126E-03
   0.278E+02 -.110E+03 -.344E+01   -.282E+02 0.118E+03 0.303E+01   0.312E+00 -.777E+01 0.178E+00   -.144E-03 -.637E-03 0.259E-03
   -.278E+02 -.110E+03 -.344E+01   0.282E+02 0.118E+03 0.303E+01   -.312E+00 -.777E+01 0.178E+00   -.347E-03 0.587E-03 0.154E-03
   0.264E+02 0.110E+03 -.592E+01   -.266E+02 -.118E+03 0.603E+01   0.267E+00 0.777E+01 0.124E+00   0.146E-03 -.603E-03 -.237E-03
   -.325E+02 0.359E+02 0.225E+02   0.355E+02 -.395E+02 -.254E+02   -.312E+01 0.368E+01 0.292E+01   0.984E-04 -.176E-03 -.236E-04
   0.329E+02 -.362E+02 0.224E+02   -.361E+02 0.400E+02 -.253E+02   0.319E+01 -.375E+01 0.292E+01   -.932E-04 0.134E-03 -.266E-04
   -.329E+02 -.362E+02 0.224E+02   0.361E+02 0.400E+02 -.253E+02   -.319E+01 -.375E+01 0.292E+01   -.103E-03 -.179E-03 0.261E-04
   0.325E+02 0.359E+02 0.225E+02   -.355E+02 -.395E+02 -.254E+02   0.312E+01 0.368E+01 0.292E+01   0.984E-04 0.135E-03 0.272E-04
   0.202E+02 0.210E+02 -.460E+02   -.224E+02 -.235E+02 0.507E+02   0.225E+01 0.249E+01 -.469E+01   0.158E-03 0.254E-03 -.215E-04
   -.201E+02 -.206E+02 -.456E+02   0.222E+02 0.229E+02 0.502E+02   -.219E+01 -.245E+01 -.464E+01   -.184E-03 -.200E-03 -.156E-04
   0.201E+02 -.206E+02 -.456E+02   -.222E+02 0.229E+02 0.502E+02   0.219E+01 -.245E+01 -.464E+01   -.158E-03 0.240E-03 0.899E-05
   -.202E+02 0.210E+02 -.460E+02   0.224E+02 -.235E+02 0.507E+02   -.225E+01 0.249E+01 -.469E+01   0.183E-03 -.189E-03 0.344E-05
   -.705E+01 0.547E+02 -.414E+00   0.735E+01 -.604E+02 0.319E+00   -.315E+00 0.569E+01 0.148E+00   -.818E-05 -.101E-03 -.115E-04
   0.713E+01 -.548E+02 -.107E+01   -.745E+01 0.605E+02 0.973E+00   0.309E+00 -.570E+01 0.410E-01   0.360E-04 0.780E-04 0.447E-06
   -.713E+01 -.548E+02 -.107E+01   0.745E+01 0.605E+02 0.973E+00   -.309E+00 -.570E+01 0.410E-01   0.102E-04 -.789E-04 0.123E-04
   0.705E+01 0.547E+02 -.414E+00   -.735E+01 -.604E+02 0.319E+00   0.315E+00 0.569E+01 0.148E+00   -.373E-04 0.570E-04 -.142E-06
   -.118E+02 -.281E+02 0.232E+02   0.123E+02 0.341E+02 -.258E+02   -.514E+00 -.601E+01 0.256E+01   -.144E-04 0.186E-03 -.308E-04
   0.117E+02 0.276E+02 0.236E+02   -.122E+02 -.334E+02 -.261E+02   0.504E+00 0.586E+01 0.259E+01   0.230E-04 -.137E-03 -.509E-04
   -.117E+02 0.276E+02 0.236E+02   0.122E+02 -.334E+02 -.261E+02   -.504E+00 0.586E+01 0.259E+01   0.111E-04 0.187E-03 0.315E-04
   0.118E+02 -.281E+02 0.232E+02   -.123E+02 0.341E+02 -.258E+02   0.514E+00 -.601E+01 0.256E+01   -.211E-04 -.138E-03 0.498E-04
   0.362E+01 0.243E+02 0.305E+02   -.291E+01 -.288E+02 -.351E+02   -.716E+00 0.457E+01 0.475E+01   0.907E-04 -.212E-03 -.287E-04
   -.359E+01 -.244E+02 0.304E+02   0.284E+01 0.292E+02 -.354E+02   0.739E+00 -.472E+01 0.484E+01   -.765E-04 0.191E-03 -.233E-04
   0.359E+01 -.244E+02 0.304E+02   -.284E+01 0.292E+02 -.354E+02   -.739E+00 -.472E+01 0.484E+01   -.957E-04 -.215E-03 0.306E-04
   -.362E+01 0.243E+02 0.305E+02   0.291E+01 -.288E+02 -.351E+02   0.716E+00 0.457E+01 0.475E+01   0.789E-04 0.192E-03 0.256E-04
   -.390E+02 0.715E+00 -.189E+02   0.437E+02 -.173E+01 0.235E+02   -.474E+01 0.993E+00 -.457E+01   0.179E-03 -.135E-03 0.103E-03
   0.388E+02 -.885E+00 -.193E+02   -.435E+02 0.185E+01 0.238E+02   0.470E+01 -.995E+00 -.456E+01   -.123E-03 0.140E-03 -.211E-04
   -.388E+02 -.885E+00 -.193E+02   0.435E+02 0.185E+01 0.238E+02   -.470E+01 -.995E+00 -.456E+01   -.182E-03 -.132E-03 -.947E-04
   0.390E+02 0.715E+00 -.189E+02   -.437E+02 -.173E+01 0.235E+02   0.474E+01 0.993E+00 -.457E+01   0.124E-03 0.138E-03 0.298E-04
   0.219E+02 -.364E+02 -.289E+02   -.227E+02 0.423E+02 0.322E+02   0.824E+00 -.606E+01 -.346E+01   -.206E-03 0.180E-03 0.233E-04
   -.220E+02 0.369E+02 -.285E+02   0.229E+02 -.432E+02 0.320E+02   -.839E+00 0.624E+01 -.346E+01   0.210E-03 -.200E-03 -.179E-04
   0.220E+02 0.369E+02 -.285E+02   -.229E+02 -.432E+02 0.320E+02   0.839E+00 0.624E+01 -.346E+01   0.214E-03 0.178E-03 -.201E-04
   -.219E+02 -.364E+02 -.289E+02   0.227E+02 0.423E+02 0.322E+02   -.824E+00 -.606E+01 -.346E+01   -.216E-03 -.198E-03 0.224E-04
   0.158E+02 0.324E+02 -.305E+02   -.153E+02 -.379E+02 0.353E+02   -.446E+00 0.537E+01 -.471E+01   -.528E-04 -.138E-03 0.253E-04
   -.156E+02 -.321E+02 -.306E+02   0.152E+02 0.372E+02 0.351E+02   0.424E+00 -.520E+01 -.463E+01   0.430E-04 0.159E-03 0.173E-04
   0.156E+02 -.321E+02 -.306E+02   -.152E+02 0.372E+02 0.351E+02   -.424E+00 -.520E+01 -.463E+01   0.571E-04 -.142E-03 -.263E-04
   -.158E+02 0.324E+02 -.305E+02   0.153E+02 -.379E+02 0.353E+02   0.446E+00 0.537E+01 -.471E+01   -.462E-04 0.162E-03 -.159E-04
   -.512E+02 0.136E+01 0.473E+02   0.561E+02 -.111E+01 -.503E+02   -.496E+01 -.399E+00 0.295E+01   0.170E-03 -.179E-03 0.221E-03
   0.510E+02 0.687E+00 0.454E+02   -.560E+02 -.135E+01 -.483E+02   0.494E+01 0.532E+00 0.292E+01   -.679E-04 0.658E-03 -.228E-03
   -.510E+02 0.687E+00 0.454E+02   0.560E+02 -.135E+01 -.483E+02   -.494E+01 0.532E+00 0.292E+01   -.192E-03 -.159E-03 -.209E-03
   0.512E+02 0.136E+01 0.473E+02   -.561E+02 -.111E+01 -.503E+02   0.496E+01 -.399E+00 0.295E+01   0.791E-04 0.638E-03 0.242E-03
   0.141E+03 0.190E+02 0.453E+01   -.168E+03 -.236E+02 -.202E+02   0.276E+02 0.485E+01 0.156E+02   -.830E-03 -.873E-04 0.196E-03
   -.140E+03 -.212E+02 0.353E+01   0.167E+03 0.265E+02 -.190E+02   -.275E+02 -.509E+01 0.155E+02   0.662E-03 -.418E-03 -.250E-03
   0.140E+03 -.212E+02 0.353E+01   -.167E+03 0.265E+02 -.190E+02   0.275E+02 -.509E+01 0.155E+02   0.868E-03 -.813E-04 -.204E-03
   -.141E+03 0.190E+02 0.453E+01   0.168E+03 -.236E+02 -.202E+02   -.276E+02 0.485E+01 0.156E+02   -.693E-03 -.428E-03 0.257E-03
   -.307E+02 0.545E+01 -.117E+01   0.301E+02 -.558E+01 0.105E+01   0.623E+00 0.137E+00 0.114E+00   -.422E-03 -.125E-03 0.118E-03
   0.313E+02 -.565E+01 -.105E+01   -.306E+02 0.581E+01 0.928E+00   -.660E+00 -.153E+00 0.115E+00   0.211E-03 -.204E-03 0.350E-04
   -.313E+02 -.565E+01 -.104E+01   0.306E+02 0.581E+01 0.928E+00   0.660E+00 -.153E+00 0.115E+00   0.507E-03 -.673E-04 -.166E-03
   0.307E+02 0.545E+01 -.117E+01   -.301E+02 -.558E+01 0.105E+01   -.623E+00 0.137E+00 0.114E+00   -.293E-03 -.253E-03 -.656E-04
 -----------------------------------------------------------------------------------------------
   0.680E-02 0.739E+00 -.869E+02   0.252E-12 0.607E-12 0.424E-13   0.000E+00 -.751E+00 0.868E+02   0.681E-06 -.406E-03 -.106E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.07723        -0.022016     -0.112175     -0.039288
      5.85174      4.41008      7.81140        -0.004640     -0.112565      0.042707
      7.23227      0.58482      2.05731         0.004640     -0.112565      0.042707
      1.49040      7.06570      7.83131         0.022016     -0.112175     -0.039288
      1.17849      1.78907      2.05061        -0.013325      0.000924     -0.006068
      7.54419      5.86146      7.80656        -0.010116     -0.012384      0.010735
      5.53982      2.03619      2.05247         0.010116     -0.012384      0.010735
      3.18285      5.61433      7.80470         0.013325      0.000924     -0.006068
      3.88750      5.58035      0.52091        -0.051716      0.019355     -0.000440
      4.83517      2.07017      6.21998        -0.048390      0.015870     -0.001920
      8.24884      5.89543      0.52327         0.048390      0.015870     -0.001920
      0.47384      1.75509      6.21761         0.051716      0.019355     -0.000440
      2.19921      7.04183      0.49664        -0.041998      0.126670     -0.078079
      6.52346      0.60869      6.17379        -0.047379      0.125605      0.076505
      6.56055      4.43396      0.47708         0.047379      0.125605      0.076505
      2.16213      3.21657      6.19335         0.041998      0.126670     -0.078079
      4.95944      4.93485      3.09733         0.033730      0.111874     -0.151674
      3.76324      2.71567      8.80608         0.028317      0.116532      0.136122
      0.59810      6.54093      3.10937        -0.028317      0.116532      0.136122
      8.12457      1.10959      8.79404        -0.033730      0.111874     -0.151674
      4.40000      4.87738      5.25754         0.042146     -0.099291     -0.139152
      4.32268      2.77314     10.96715         0.043851     -0.090462      0.147093
      0.03866      6.59841      5.27044        -0.043851     -0.090462      0.147093
      8.68401      1.05212     10.95425        -0.042146     -0.099291     -0.139152
      2.37244      2.12406      1.75536         0.069231      0.029675     -0.008330
      6.35023      5.52646      7.50628         0.041013      0.061316     -0.017867
      6.73378      1.70120      1.75219        -0.041013      0.061316     -0.017867
      1.98889      5.94933      7.50945        -0.069231      0.029675     -0.008330
      2.81168      6.04831      0.99692         0.095962     -0.094126      0.013495
      5.91099      1.60222      6.68897         0.105202     -0.078131      0.011493
      7.17302      5.42748      0.99226        -0.105202     -0.078131      0.011493
      1.54966      2.22304      6.69363        -0.095962     -0.094126      0.013495
      4.70718      4.30298      4.16877        -0.060148     -0.002335      0.234223
      4.01549      3.34754      9.88700        -0.058608     -0.023466     -0.223450
      0.34584      7.17281      4.19029         0.058608     -0.023466     -0.223450
      8.37683      0.47772      9.86547         0.060148     -0.002335      0.234223
      2.98832      1.39735      1.18115        -0.033265      0.071740      0.045198
      5.73435      6.25318      6.94296        -0.032020      0.068193     -0.042593
      7.34966      2.42791      1.18888         0.032020      0.068193     -0.042593
      1.37301      5.22261      6.93523         0.033265      0.071740      0.045198
      2.37727      5.57205      1.89494        -0.010590     -0.059032      0.075353
      6.34540      2.07847      7.59414        -0.010596     -0.060045     -0.075411
      6.73861      5.90374      1.89743         0.010596     -0.060045     -0.075411
      1.98406      1.74679      7.59165         0.010590     -0.059032      0.075353
      4.76269      3.19589      4.13833        -0.016487      0.005534      0.055093
      3.95998      4.45464      9.87317        -0.016070      0.002847     -0.057478
      0.40136      0.62937      4.11908         0.016070      0.002847     -0.057478
      8.32132      7.02115      9.89242         0.016487      0.005534      0.055093
      0.71609      4.85159      3.49939         0.007564      0.079747     -0.055744
      8.00658      2.79893      9.20939         0.008929      0.074222      0.059029
      5.07743      6.62420      3.51268        -0.008929      0.074222      0.059029
      3.64524      1.02633      9.19610        -0.007564      0.079747     -0.055744
      0.74117      3.15247      3.15438        -0.008576      0.099404      0.097957
      7.98150      4.49805      8.88987        -0.003344      0.086604     -0.083716
      5.10251      0.67279      3.13579         0.003344      0.086604     -0.083716
      3.62016      6.97773      8.90847         0.008576      0.099404      0.097957
      1.38574      3.72703      4.63250         0.011573     -0.020916      0.011915
      7.33694      3.92350     10.35937         0.016798     -0.026154     -0.025599
      5.74708      0.09823      4.60528        -0.016798     -0.026154     -0.025599
      2.97560      7.55229     10.38659        -0.011573     -0.020916      0.011915
      7.95018      4.68042      5.03257         0.025831     -0.105463     -0.074695
      0.77249      2.97011     10.74514         0.019088     -0.099733      0.071624
      3.58884      6.79537      5.04843        -0.019088     -0.099733      0.071624
      5.13383      0.85515     10.72928        -0.025831     -0.105463     -0.074695
      8.13240      3.03149      5.19643        -0.002162     -0.103943      0.094111
      0.59027      4.61903     10.93373        -0.000943     -0.114744     -0.100384
      3.77106      0.79377      5.17965         0.000943     -0.114744     -0.100384
      4.95161      6.85675     10.95052         0.002162     -0.103943      0.094111
      0.63090      3.88174      3.91148        -0.001408     -0.141795     -0.080911
      8.09177      3.76879      9.63603        -0.019110     -0.133317      0.078858
      4.99224      7.59405      3.93932         0.019110     -0.133317      0.078858
      3.73043      0.05648      9.60819         0.001408     -0.141795     -0.080911
      8.04581      3.79255      4.50546        -0.040036      0.192301     -0.017848
      0.67686      3.85797     10.23135        -0.019180      0.199522      0.023401
      3.68447      0.03271      4.47726         0.019180      0.199522      0.023401
      5.03820      7.61781     10.25955         0.040036      0.192301     -0.017848
      4.72373      3.82033      1.29386         0.002291      0.001872     -0.004536
      3.99894      3.83020      7.01933         0.001032      0.000270      0.000270
      0.36239      0.00493      1.26524        -0.001032      0.000270      0.000270
      8.36028      7.64559      7.04795        -0.002291      0.001872     -0.004536
 -----------------------------------------------------------------------------------
    total drift:                                0.006797     -0.012779     -0.160145


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.60905054 eV

  energy  without entropy=     -482.62624057  energy(sigma->0) =     -482.61478055

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy =-0.9777827E-03 0.978E-03
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.3010038E-01-0.301E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   5/ 66
  Displacement:        1/  2
  Total:               9/132
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    13.7237199906
 B/A-ratio  =     0.6355910633
 C/A-ratio  =     1.3875822232
 COS(beta)  =    -0.9421413772
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155, -11.3934180208)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  15.3010478311,  11.3360390915)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_1h.

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   180.000000     1.000000     0.000000     0.000000    -0.500000    -0.500000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      6 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      4.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      4.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000164  0.021833      2.000000
  0.038215  0.000164  0.021833      4.000000
  0.000000  0.043734  0.021833      2.000000
  0.038215  0.043734  0.021833      4.000000
  0.000000 -0.043406  0.021833      2.000000
  0.038215 -0.043406  0.021833      4.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.60: real time    0.60
     LOOP+:  cpu time   53.90: real time   55.83


----------------------------------------- Iteration   11(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    3.73: real time    3.74
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.82: real time    3.83

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.1405089E+00  (-0.6782841E+00)
 number of electron     312.0020663 magnetization 
 augmentation part       51.5901473 magnetization 

 Broyden mixing:
  rms(total) = 0.25147E+00    rms(broyden)= 0.25133E+00
  rms(prec ) = 0.28738E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05950554
  -Hartree energ DENC   =    -10132.27496152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33464328
  PAW double counting   =     28142.20737902   -28903.34976522
  entropy T*S    EENTRO =         0.01633202
  eigenvalues    EBANDS =     -2545.01288048
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.74955997 eV

  energy without entropy =     -482.76589199  energy(sigma->0) =     -482.75500397


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    4.08: real time    4.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.16: real time    4.17

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) : 0.8933986E-01  (-0.1806984E-01)
 number of electron     312.0020661 magnetization 
 augmentation part       51.5866836 magnetization 

 Broyden mixing:
  rms(total) = 0.14938E+00    rms(broyden)= 0.14938E+00
  rms(prec ) = 0.17098E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2444
  2.2444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05950554
  -Hartree energ DENC   =    -10132.49603011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33561672
  PAW double counting   =     28143.22657516   -28904.43947248
  entropy T*S    EENTRO =         0.01684748
  eigenvalues    EBANDS =     -2544.63344981
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.66022010 eV

  energy without entropy =     -482.67706759  energy(sigma->0) =     -482.66583593


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    4.43: real time    4.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.50: real time    4.51

 eigenvalue-minimisations  :  3816
 total energy-change (2. order) : 0.5211898E-01  (-0.8116884E-02)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5871055 magnetization 

 Broyden mixing:
  rms(total) = 0.19579E-01    rms(broyden)= 0.19540E-01
  rms(prec ) = 0.23224E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6315
  0.9875  2.2755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05950554
  -Hartree energ DENC   =    -10132.59403372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33775392
  PAW double counting   =     28143.11469469   -28904.21006277
  entropy T*S    EENTRO =         0.01716817
  eigenvalues    EBANDS =     -2544.60331435
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.60810112 eV

  energy without entropy =     -482.62526930  energy(sigma->0) =     -482.61382385


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    3.50: real time    3.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.57: real time    3.58

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.1029503E-02  (-0.1660315E-02)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5864379 magnetization 

 Broyden mixing:
  rms(total) = 0.14997E-01    rms(broyden)= 0.14990E-01
  rms(prec ) = 0.17315E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5034
  2.2664  1.1219  1.1219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05950554
  -Hartree energ DENC   =    -10132.58655804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33600163
  PAW double counting   =     28142.99179991   -28904.12727571
  entropy T*S    EENTRO =         0.01719676
  eigenvalues    EBANDS =     -2544.56998811
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.60913063 eV

  energy without entropy =     -482.62632739  energy(sigma->0) =     -482.61486288


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    3.80: real time    3.80
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.87: real time    3.88

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.1348459E-03  (-0.1841121E-03)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5869878 magnetization 

 Broyden mixing:
  rms(total) = 0.65309E-02    rms(broyden)= 0.65234E-02
  rms(prec ) = 0.74456E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4182
  2.2678  1.0027  1.2012  1.2012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05950554
  -Hartree energ DENC   =    -10132.54529914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33375836
  PAW double counting   =     28142.58442319   -28903.71533583
  entropy T*S    EENTRO =         0.01718975
  eigenvalues    EBANDS =     -2544.61342504
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.60899578 eV

  energy without entropy =     -482.62618554  energy(sigma->0) =     -482.61472570


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    4.29: real time    4.30
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.37: real time    4.39

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) :-0.3126463E-04  (-0.3761796E-04)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5867414 magnetization 

 Broyden mixing:
  rms(total) = 0.33912E-02    rms(broyden)= 0.33906E-02
  rms(prec ) = 0.38992E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4707
  2.1395  2.1395  1.0206  1.0268  1.0268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05950554
  -Hartree energ DENC   =    -10132.56860195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33504379
  PAW double counting   =     28142.44502076   -28903.58620555
  entropy T*S    EENTRO =         0.01719076
  eigenvalues    EBANDS =     -2544.58116779
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.60902705 eV

  energy without entropy =     -482.62621781  energy(sigma->0) =     -482.61475730


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   7)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    4.06: real time    4.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.14: real time    4.15

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.1771065E-04  (-0.4654272E-05)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5867700 magnetization 

 Broyden mixing:
  rms(total) = 0.10773E-02    rms(broyden)= 0.10770E-02
  rms(prec ) = 0.13272E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4689
  2.3173  2.3173  1.0835  1.0835  1.0059  1.0059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05950554
  -Hartree energ DENC   =    -10132.56280557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33479758
  PAW double counting   =     28142.24860703   -28903.39121095
  entropy T*S    EENTRO =         0.01718974
  eigenvalues    EBANDS =     -2544.58531552
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.60904476 eV

  energy without entropy =     -482.62623450  energy(sigma->0) =     -482.61477467


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   8)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    3.92: real time    3.92
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.00: real time    4.01

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) :-0.4380032E-05  (-0.9683121E-06)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5867670 magnetization 

 Broyden mixing:
  rms(total) = 0.66046E-03    rms(broyden)= 0.66039E-03
  rms(prec ) = 0.79347E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4874
  2.4293  2.4293  1.3495  1.3495  0.9848  0.9848  0.8846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05950554
  -Hartree energ DENC   =    -10132.56485509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33497706
  PAW double counting   =     28142.20493598   -28903.34727669
  entropy T*S    EENTRO =         0.01719010
  eigenvalues    EBANDS =     -2544.58371343
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.60904914 eV

  energy without entropy =     -482.62623924  energy(sigma->0) =     -482.61477917


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   9)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    3.71: real time    3.71
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.75: real time    3.76

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.8099209E-06  (-0.2400033E-06)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5867670 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05950554
  -Hartree energ DENC   =    -10132.56608846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33505423
  PAW double counting   =     28142.20192347   -28903.34436212
  entropy T*S    EENTRO =         0.01719045
  eigenvalues    EBANDS =     -2544.58246043
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.60904995 eV

  energy without entropy =     -482.62624039  energy(sigma->0) =     -482.61478010


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8680
   2-  1s   -505.8701
   3-  1s   -505.8701
   4-  1s   -505.8680
   5-  1s   -506.0254
   6-  1s   -506.0281
   7-  1s   -506.0281
   8-  1s   -506.0254
   9-  1s   -506.0337
  10-  1s   -506.0301
  11-  1s   -506.0301
  12-  1s   -506.0337
  13-  1s   -506.1419
  14-  1s   -506.1517
  15-  1s   -506.1518
  16-  1s   -506.1419
  17-  1s   -505.9687
  18-  1s   -505.9797
  19-  1s   -505.9797
  20-  1s   -505.9687
  21-  1s   -505.9237
  22-  1s   -505.9093
  23-  1s   -505.9094
  24-  1s   -505.9237
  25-  1s   -267.2462
  26-  1s   -267.2683
  27-  1s   -267.2683
  28-  1s   -267.2462
  29-  1s   -267.3816
  30-  1s   -267.3664
  31-  1s   -267.3665
  32-  1s   -267.3817
  33-  1s   -267.2770
  34-  1s   -267.2733
  35-  1s   -267.2734
  36-  1s   -267.2770
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3145
  70-  1s   -378.3144
  71-  1s   -378.3143
  72-  1s   -378.3144
  73-  1s   -376.6172
  74-  1s   -376.6112
  75-  1s   -376.6111
  76-  1s   -376.6170
  77-  1s  -9518.5398  2s  -1151.9839  2p   -997.6342  3s   -123.5687  3p    -77.7661
     
  78-  1s  -9518.5466  2s  -1151.9907  2p   -997.6409  3s   -123.5746  3p    -77.7720
     
  79-  1s  -9518.5466  2s  -1151.9907  2p   -997.6410  3s   -123.5747  3p    -77.7720
     
  80-  1s  -9518.5398  2s  -1151.9839  2p   -997.6342  3s   -123.5687  3p    -77.7661
     

 E-fermi :  -0.6829     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0709      2.00000
      2     -22.0281      2.00000
      3     -21.9427      2.00000
      4     -21.9393      2.00000
      5     -21.8678      2.00000
      6     -21.8674      2.00000
      7     -21.8364      2.00000
      8     -21.8245      2.00000
      9     -21.8110      2.00000
     10     -21.7875      2.00000
     11     -21.7862      2.00000
     12     -21.7656      2.00000
     13     -20.0426      2.00000
     14     -20.0365      2.00000
     15     -20.0311      2.00000
     16     -20.0295      2.00000
     17     -19.8461      2.00000
     18     -19.7959      2.00000
     19     -19.6584      2.00000
     20     -19.6552      2.00000
     21     -19.5972      2.00000
     22     -19.5798      2.00000
     23     -19.5552      2.00000
     24     -19.5416      2.00000
     25     -19.5180      2.00000
     26     -19.4737      2.00000
     27     -19.4635      2.00000
     28     -19.4604      2.00000
     29     -14.4698      2.00000
     30     -14.4688      2.00000
     31     -14.4615      2.00000
     32     -14.4608      2.00000
     33      -9.9377      2.00000
     34      -9.8824      2.00000
     35      -9.8645      2.00000
     36      -9.8051      2.00000
     37      -9.7415      2.00000
     38      -9.6709      2.00000
     39      -9.5969      2.00000
     40      -9.5914      2.00000
     41      -9.2699      2.00000
     42      -9.1521      2.00000
     43      -9.1300      2.00000
     44      -9.0388      2.00000
     45      -8.5990      2.00000
     46      -8.5972      2.00000
     47      -8.5911      2.00000
     48      -8.5705      2.00000
     49      -8.5227      2.00000
     50      -8.5220      2.00000
     51      -8.2618      2.00000
     52      -8.2451      2.00000
     53      -8.2317      2.00000
     54      -8.2246      2.00000
     55      -7.8155      2.00000
     56      -7.6488      2.00000
     57      -7.6240      2.00000
     58      -7.6095      2.00000
     59      -7.5387      2.00000
     60      -7.4429      2.00000
     61      -7.4291      2.00000
     62      -7.4194      2.00000
     63      -7.3522      2.00000
     64      -7.3361      2.00000
     65      -7.1527      2.00000
     66      -7.1366      2.00000
     67      -7.1295      2.00000
     68      -7.0482      2.00000
     69      -6.8063      2.00000
     70      -6.7701      2.00000
     71      -6.7416      2.00000
     72      -6.7256      2.00000
     73      -6.6527      2.00000
     74      -6.5496      2.00000
     75      -6.4859      2.00000
     76      -6.3976      2.00000
     77      -6.2659      2.00000
     78      -6.2072      2.00000
     79      -6.1101      2.00000
     80      -6.0830      2.00000
     81      -6.0538      2.00000
     82      -5.9080      2.00000
     83      -5.7576      2.00000
     84      -5.7157      2.00000
     85      -5.6816      2.00000
     86      -5.5978      2.00000
     87      -5.5750      2.00000
     88      -5.5552      2.00000
     89      -5.4952      2.00000
     90      -5.4483      2.00000
     91      -5.4176      2.00000
     92      -5.4023      2.00000
     93      -5.3017      2.00000
     94      -5.2338      2.00000
     95      -5.1434      2.00000
     96      -5.0659      2.00000
     97      -4.9866      2.00000
     98      -4.9592      2.00000
     99      -4.8248      2.00000
    100      -4.7699      2.00000
    101      -4.7550      2.00000
    102      -4.6332      2.00000
    103      -4.5854      2.00000
    104      -4.5693      2.00000
    105      -4.5184      2.00000
    106      -4.4823      2.00000
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    108      -4.4193      2.00000
    109      -4.2609      2.00000
    110      -4.2433      2.00000
    111      -4.2034      2.00000
    112      -4.1354      2.00000
    113      -4.0992      2.00000
    114      -3.8962      2.00000
    115      -3.7721      2.00000
    116      -3.7673      2.00000
    117      -3.7463      2.00000
    118      -3.3498      2.00000
    119      -2.9819      2.00000
    120      -2.8442      2.00000
    121      -2.8105      2.00000
    122      -2.7219      2.00000
    123      -2.6721      2.00000
    124      -2.6623      2.00000
    125      -2.5899      2.00000
    126      -2.5053      2.00000
    127      -2.4764      2.00000
    128      -2.4441      2.00000
    129      -2.3612      2.00000
    130      -2.3130      2.00000
    131      -2.2933      2.00000
    132      -2.2884      2.00000
    133      -2.2026      2.00000
    134      -2.1680      2.00000
    135      -2.1073      2.00000
    136      -2.0876      2.00000
    137      -2.0759      2.00000
    138      -2.0555      2.00000
    139      -1.8703      2.00000
    140      -1.8647      2.00000
    141      -1.8263      2.00000
    142      -1.6536      2.00000
    143      -1.6413      2.00000
    144      -1.6299      2.00000
    145      -1.3528      2.00000
    146      -1.3077      2.00000
    147      -1.3043      2.00000
    148      -1.2461      2.00000
    149      -1.2377      2.00000
    150      -1.2142      2.00000
    151      -1.1641      2.00000
    152      -1.0576      2.00000
    153      -1.0274      2.00001
    154      -0.8156      2.06816
    155      -0.7467      1.87212
    156      -0.6970      1.23468
    157       3.5926      0.00000
    158       3.6314      0.00000
    159       3.6916      0.00000
    160       3.7629      0.00000
    161       3.7824      0.00000
    162       3.8890      0.00000
    163       4.0245      0.00000
    164       4.0728      0.00000
    165       4.1134      0.00000
    166       4.1258      0.00000
    167       4.2118      0.00000
    168       4.3918      0.00000
    169       4.6193      0.00000
    170       5.1041      0.00000
    171       5.7011      0.00000
    172       5.8610      0.00000
    173       6.0735      0.00000
    174       6.1391      0.00000
    175       6.3190      0.00000
    176       6.3981      0.00000
    177       6.5792      0.00000
    178       6.5966      0.00000
    179       6.7112      0.00000
    180       6.7697      0.00000
    181       6.8677      0.00000
    182       7.1120      0.00000
    183       7.1313      0.00000
    184       7.4106      0.00000
    185       7.4684      0.00000
    186       7.6085      0.00000
    187       7.7282      0.00000
    188       7.7437      0.00000
    189       7.8674      0.00000
    190       7.9214      0.00000
    191       8.0114      0.00000
    192       8.2251      0.00000
    193       8.2378      0.00000
    194       8.2649      0.00000
    195       8.3157      0.00000
    196       8.4394      0.00000
    197       8.5586      0.00000
    198       8.7066      0.00000
    199       8.7346      0.00000
    200       8.7655      0.00000
    201       8.9234      0.00000
    202       9.0859      0.00000
    203       9.2531      0.00000
    204       9.2747      0.00000
    205       9.2859      0.00000
    206       9.3792      0.00000
    207       9.4435      0.00000
    208       9.5946      0.00000
    209       9.7420      0.00000
    210       9.7449      0.00000
    211       9.7622      0.00000
    212       9.9046      0.00000
    213       9.9969      0.00000
    214      10.1665      0.00000
    215      10.1834      0.00000
    216      10.1909      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0453      2.00000
      2     -22.0086      2.00000
      3     -21.9823      2.00000
      4     -21.9584      2.00000
      5     -21.8561      2.00000
      6     -21.8545      2.00000
      7     -21.8368      2.00000
      8     -21.8304      2.00000
      9     -21.8102      2.00000
     10     -21.7966      2.00000
     11     -21.7843      2.00000
     12     -21.7691      2.00000
     13     -20.0403      2.00000
     14     -20.0365      2.00000
     15     -20.0324      2.00000
     16     -20.0298      2.00000
     17     -19.8046      2.00000
     18     -19.7621      2.00000
     19     -19.7121      2.00000
     20     -19.6895      2.00000
     21     -19.5774      2.00000
     22     -19.5601      2.00000
     23     -19.5492      2.00000
     24     -19.5410      2.00000
     25     -19.5158      2.00000
     26     -19.4867      2.00000
     27     -19.4773      2.00000
     28     -19.4654      2.00000
     29     -14.4680      2.00000
     30     -14.4670      2.00000
     31     -14.4631      2.00000
     32     -14.4623      2.00000
     33      -9.9219      2.00000
     34      -9.8902      2.00000
     35      -9.8394      2.00000
     36      -9.8091      2.00000
     37      -9.7192      2.00000
     38      -9.6566      2.00000
     39      -9.6427      2.00000
     40      -9.6176      2.00000
     41      -9.2390      2.00000
     42      -9.1812      2.00000
     43      -9.0571      2.00000
     44      -9.0243      2.00000
     45      -8.6123      2.00000
     46      -8.6032      2.00000
     47      -8.5882      2.00000
     48      -8.5777      2.00000
     49      -8.4775      2.00000
     50      -8.4174      2.00000
     51      -8.2999      2.00000
     52      -8.2592      2.00000
     53      -8.2430      2.00000
     54      -8.1906      2.00000
     55      -8.1110      2.00000
     56      -7.9647      2.00000
     57      -7.5917      2.00000
     58      -7.5272      2.00000
     59      -7.4522      2.00000
     60      -7.4196      2.00000
     61      -7.4170      2.00000
     62      -7.3914      2.00000
     63      -7.3864      2.00000
     64      -7.3546      2.00000
     65      -7.1431      2.00000
     66      -7.1293      2.00000
     67      -7.0812      2.00000
     68      -7.0558      2.00000
     69      -6.7839      2.00000
     70      -6.7305      2.00000
     71      -6.6845      2.00000
     72      -6.6356      2.00000
     73      -6.5888      2.00000
     74      -6.5628      2.00000
     75      -6.4223      2.00000
     76      -6.3951      2.00000
     77      -6.3062      2.00000
     78      -6.2469      2.00000
     79      -6.2122      2.00000
     80      -6.1384      2.00000
     81      -5.9830      2.00000
     82      -5.8493      2.00000
     83      -5.8423      2.00000
     84      -5.7272      2.00000
     85      -5.6901      2.00000
     86      -5.6158      2.00000
     87      -5.5821      2.00000
     88      -5.5564      2.00000
     89      -5.5083      2.00000
     90      -5.4911      2.00000
     91      -5.4288      2.00000
     92      -5.4170      2.00000
     93      -5.1951      2.00000
     94      -5.1614      2.00000
     95      -5.1484      2.00000
     96      -5.0746      2.00000
     97      -4.8650      2.00000
     98      -4.8112      2.00000
     99      -4.7858      2.00000
    100      -4.6903      2.00000
    101      -4.6794      2.00000
    102      -4.6271      2.00000
    103      -4.6237      2.00000
    104      -4.5688      2.00000
    105      -4.5651      2.00000
    106      -4.5117      2.00000
    107      -4.4950      2.00000
    108      -4.4377      2.00000
    109      -4.2508      2.00000
    110      -4.2290      2.00000
    111      -4.1596      2.00000
    112      -4.1436      2.00000
    113      -4.1034      2.00000
    114      -4.0448      2.00000
    115      -4.0238      2.00000
    116      -3.9782      2.00000
    117      -3.6302      2.00000
    118      -3.2889      2.00000
    119      -3.2712      2.00000
    120      -3.1069      2.00000
    121      -2.6453      2.00000
    122      -2.6414      2.00000
    123      -2.5923      2.00000
    124      -2.5395      2.00000
    125      -2.4780      2.00000
    126      -2.4320      2.00000
    127      -2.4002      2.00000
    128      -2.3951      2.00000
    129      -2.3097      2.00000
    130      -2.2702      2.00000
    131      -2.2413      2.00000
    132      -2.2008      2.00000
    133      -2.1928      2.00000
    134      -2.1638      2.00000
    135      -2.1444      2.00000
    136      -2.1197      2.00000
    137      -2.0768      2.00000
    138      -2.0131      2.00000
    139      -1.9753      2.00000
    140      -1.8605      2.00000
    141      -1.8545      2.00000
    142      -1.7262      2.00000
    143      -1.6653      2.00000
    144      -1.6590      2.00000
    145      -1.3644      2.00000
    146      -1.2940      2.00000
    147      -1.2858      2.00000
    148      -1.2707      2.00000
    149      -1.1889      2.00000
    150      -1.1794      2.00000
    151      -1.0918      2.00000
    152      -1.0394      2.00001
    153      -0.9925      2.00011
    154      -0.9053      2.00727
    155      -0.8502      2.03947
    156      -0.8214      2.06463
    157       3.6025      0.00000
    158       3.6734      0.00000
    159       3.7485      0.00000
    160       3.8150      0.00000
    161       3.8478      0.00000
    162       3.8717      0.00000
    163       3.9510      0.00000
    164       3.9861      0.00000
    165       4.0919      0.00000
    166       4.1529      0.00000
    167       4.2196      0.00000
    168       4.3336      0.00000
    169       4.8232      0.00000
    170       5.2864      0.00000
    171       5.2948      0.00000
    172       5.6493      0.00000
    173       6.0297      0.00000
    174       6.0917      0.00000
    175       6.2616      0.00000
    176       6.3018      0.00000
    177       6.5857      0.00000
    178       6.6036      0.00000
    179       6.7449      0.00000
    180       6.8543      0.00000
    181       6.9321      0.00000
    182       7.0508      0.00000
    183       7.1389      0.00000
    184       7.2957      0.00000
    185       7.4428      0.00000
    186       7.5836      0.00000
    187       7.6261      0.00000
    188       7.8723      0.00000
    189       7.9646      0.00000
    190       7.9950      0.00000
    191       8.1633      0.00000
    192       8.1964      0.00000
    193       8.3442      0.00000
    194       8.4203      0.00000
    195       8.4663      0.00000
    196       8.5276      0.00000
    197       8.6280      0.00000
    198       8.7017      0.00000
    199       8.7909      0.00000
    200       8.9021      0.00000
    201       9.0007      0.00000
    202       9.1198      0.00000
    203       9.1619      0.00000
    204       9.2249      0.00000
    205       9.2485      0.00000
    206       9.2964      0.00000
    207       9.3251      0.00000
    208       9.5388      0.00000
    209       9.6515      0.00000
    210       9.7181      0.00000
    211       9.9601      0.00000
    212      10.0203      0.00000
    213      10.0663      0.00000
    214      10.0983      0.00000
    215      10.1411      0.00000
    216      10.1621      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0402      2.00000
      2     -22.0151      2.00000
      3     -21.9339      2.00000
      4     -21.9287      2.00000
      5     -21.9024      2.00000
      6     -21.8916      2.00000
      7     -21.8311      2.00000
      8     -21.8249      2.00000
      9     -21.8055      2.00000
     10     -21.8031      2.00000
     11     -21.7888      2.00000
     12     -21.7715      2.00000
     13     -20.0386      2.00000
     14     -20.0352      2.00000
     15     -20.0307      2.00000
     16     -20.0296      2.00000
     17     -19.8131      2.00000
     18     -19.7798      2.00000
     19     -19.6558      2.00000
     20     -19.6480      2.00000
     21     -19.6360      2.00000
     22     -19.6290      2.00000
     23     -19.5339      2.00000
     24     -19.5300      2.00000
     25     -19.4987      2.00000
     26     -19.4815      2.00000
     27     -19.4707      2.00000
     28     -19.4664      2.00000
     29     -14.4677      2.00000
     30     -14.4672      2.00000
     31     -14.4628      2.00000
     32     -14.4624      2.00000
     33      -9.8424      2.00000
     34      -9.7950      2.00000
     35      -9.7804      2.00000
     36      -9.7027      2.00000
     37      -9.6747      2.00000
     38      -9.6370      2.00000
     39      -9.5745      2.00000
     40      -9.5258      2.00000
     41      -9.4206      2.00000
     42      -9.2928      2.00000
     43      -9.2434      2.00000
     44      -9.2050      2.00000
     45      -8.7080      2.00000
     46      -8.6969      2.00000
     47      -8.5785      2.00000
     48      -8.5735      2.00000
     49      -8.4452      2.00000
     50      -8.4285      2.00000
     51      -8.2639      2.00000
     52      -8.2581      2.00000
     53      -8.2136      2.00000
     54      -8.1827      2.00000
     55      -8.0533      2.00000
     56      -7.9388      2.00000
     57      -7.5509      2.00000
     58      -7.5204      2.00000
     59      -7.4913      2.00000
     60      -7.4612      2.00000
     61      -7.4203      2.00000
     62      -7.3820      2.00000
     63      -7.3561      2.00000
     64      -7.3436      2.00000
     65      -7.1015      2.00000
     66      -7.0999      2.00000
     67      -7.0732      2.00000
     68      -7.0367      2.00000
     69      -6.7320      2.00000
     70      -6.6760      2.00000
     71      -6.6685      2.00000
     72      -6.6212      2.00000
     73      -6.5927      2.00000
     74      -6.5881      2.00000
     75      -6.4889      2.00000
     76      -6.4878      2.00000
     77      -6.3065      2.00000
     78      -6.2984      2.00000
     79      -6.2245      2.00000
     80      -6.2173      2.00000
     81      -6.0013      2.00000
     82      -5.9211      2.00000
     83      -5.7806      2.00000
     84      -5.7487      2.00000
     85      -5.6556      2.00000
     86      -5.5935      2.00000
     87      -5.5810      2.00000
     88      -5.5459      2.00000
     89      -5.5086      2.00000
     90      -5.4582      2.00000
     91      -5.4148      2.00000
     92      -5.3723      2.00000
     93      -5.2119      2.00000
     94      -5.1978      2.00000
     95      -5.1001      2.00000
     96      -5.0957      2.00000
     97      -4.8518      2.00000
     98      -4.8314      2.00000
     99      -4.7704      2.00000
    100      -4.7237      2.00000
    101      -4.6758      2.00000
    102      -4.6636      2.00000
    103      -4.6118      2.00000
    104      -4.5625      2.00000
    105      -4.5479      2.00000
    106      -4.5130      2.00000
    107      -4.4848      2.00000
    108      -4.4493      2.00000
    109      -4.2605      2.00000
    110      -4.2421      2.00000
    111      -4.2083      2.00000
    112      -4.2050      2.00000
    113      -4.1555      2.00000
    114      -4.0611      2.00000
    115      -4.0587      2.00000
    116      -4.0004      2.00000
    117      -3.4912      2.00000
    118      -3.2130      2.00000
    119      -3.0651      2.00000
    120      -2.9902      2.00000
    121      -2.6178      2.00000
    122      -2.6116      2.00000
    123      -2.5447      2.00000
    124      -2.5358      2.00000
    125      -2.4459      2.00000
    126      -2.4206      2.00000
    127      -2.4068      2.00000
    128      -2.3027      2.00000
    129      -2.3017      2.00000
    130      -2.2639      2.00000
    131      -2.2513      2.00000
    132      -2.1919      2.00000
    133      -2.1862      2.00000
    134      -2.1630      2.00000
    135      -2.1185      2.00000
    136      -2.1054      2.00000
    137      -2.0191      2.00000
    138      -2.0175      2.00000
    139      -1.9442      2.00000
    140      -1.9235      2.00000
    141      -1.8366      2.00000
    142      -1.8171      2.00000
    143      -1.7695      2.00000
    144      -1.7222      2.00000
    145      -1.4792      2.00000
    146      -1.4474      2.00000
    147      -1.2726      2.00000
    148      -1.2719      2.00000
    149      -1.1736      2.00000
    150      -1.1458      2.00000
    151      -1.0655      2.00000
    152      -1.0278      2.00001
    153      -1.0058      2.00005
    154      -0.8864      2.01430
    155      -0.8627      2.02908
    156      -0.8232      2.06336
    157       3.5484      0.00000
    158       3.5730      0.00000
    159       3.7218      0.00000
    160       3.7611      0.00000
    161       3.8021      0.00000
    162       3.8588      0.00000
    163       3.9205      0.00000
    164       3.9620      0.00000
    165       4.1973      0.00000
    166       4.2055      0.00000
    167       4.2931      0.00000
    168       4.3651      0.00000
    169       4.9118      0.00000
    170       5.3461      0.00000
    171       5.5799      0.00000
    172       5.7708      0.00000
    173       6.0301      0.00000
    174       6.1482      0.00000
    175       6.1640      0.00000
    176       6.3150      0.00000
    177       6.3345      0.00000
    178       6.4017      0.00000
    179       6.5738      0.00000
    180       6.7123      0.00000
    181       6.9515      0.00000
    182       6.9686      0.00000
    183       7.1216      0.00000
    184       7.1978      0.00000
    185       7.6668      0.00000
    186       7.6806      0.00000
    187       7.8050      0.00000
    188       7.9206      0.00000
    189       7.9336      0.00000
    190       8.0466      0.00000
    191       8.0898      0.00000
    192       8.1341      0.00000
    193       8.2184      0.00000
    194       8.2387      0.00000
    195       8.3986      0.00000
    196       8.5084      0.00000
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    198       8.6827      0.00000
    199       8.8172      0.00000
    200       8.8816      0.00000
    201       8.9013      0.00000
    202       9.0683      0.00000
    203       9.1850      0.00000
    204       9.2153      0.00000
    205       9.2575      0.00000
    206       9.4622      0.00000
    207       9.5576      0.00000
    208       9.6858      0.00000
    209       9.7478      0.00000
    210       9.7915      0.00000
    211       9.8874      0.00000
    212       9.9259      0.00000
    213       9.9974      0.00000
    214      10.0858      0.00000
    215      10.1269      0.00000
    216      10.2302      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0195      2.00000
      2     -21.9992      2.00000
      3     -21.9645      2.00000
      4     -21.9487      2.00000
      5     -21.8822      2.00000
      6     -21.8744      2.00000
      7     -21.8431      2.00000
      8     -21.8346      2.00000
      9     -21.8117      2.00000
     10     -21.8046      2.00000
     11     -21.7861      2.00000
     12     -21.7734      2.00000
     13     -20.0377      2.00000
     14     -20.0353      2.00000
     15     -20.0309      2.00000
     16     -20.0295      2.00000
     17     -19.7790      2.00000
     18     -19.7523      2.00000
     19     -19.6984      2.00000
     20     -19.6799      2.00000
     21     -19.6057      2.00000
     22     -19.5985      2.00000
     23     -19.5455      2.00000
     24     -19.5442      2.00000
     25     -19.5063      2.00000
     26     -19.5009      2.00000
     27     -19.4672      2.00000
     28     -19.4615      2.00000
     29     -14.4669      2.00000
     30     -14.4664      2.00000
     31     -14.4634      2.00000
     32     -14.4629      2.00000
     33      -9.8315      2.00000
     34      -9.8072      2.00000
     35      -9.7645      2.00000
     36      -9.7102      2.00000
     37      -9.6378      2.00000
     38      -9.6258      2.00000
     39      -9.5857      2.00000
     40      -9.5584      2.00000
     41      -9.3843      2.00000
     42      -9.2970      2.00000
     43      -9.2660      2.00000
     44      -9.2214      2.00000
     45      -8.7186      2.00000
     46      -8.7067      2.00000
     47      -8.5841      2.00000
     48      -8.5752      2.00000
     49      -8.4113      2.00000
     50      -8.3599      2.00000
     51      -8.3040      2.00000
     52      -8.2757      2.00000
     53      -8.2119      2.00000
     54      -8.1346      2.00000
     55      -8.1121      2.00000
     56      -7.9865      2.00000
     57      -7.5410      2.00000
     58      -7.5158      2.00000
     59      -7.4956      2.00000
     60      -7.4680      2.00000
     61      -7.3997      2.00000
     62      -7.3758      2.00000
     63      -7.3630      2.00000
     64      -7.3444      2.00000
     65      -7.0970      2.00000
     66      -7.0917      2.00000
     67      -7.0783      2.00000
     68      -7.0437      2.00000
     69      -6.7554      2.00000
     70      -6.6912      2.00000
     71      -6.6689      2.00000
     72      -6.6468      2.00000
     73      -6.5753      2.00000
     74      -6.5565      2.00000
     75      -6.4741      2.00000
     76      -6.4310      2.00000
     77      -6.3269      2.00000
     78      -6.3042      2.00000
     79      -6.2449      2.00000
     80      -6.2006      2.00000
     81      -5.9888      2.00000
     82      -5.9274      2.00000
     83      -5.8113      2.00000
     84      -5.7770      2.00000
     85      -5.6431      2.00000
     86      -5.6122      2.00000
     87      -5.5722      2.00000
     88      -5.5377      2.00000
     89      -5.5028      2.00000
     90      -5.4832      2.00000
     91      -5.4167      2.00000
     92      -5.3674      2.00000
     93      -5.2235      2.00000
     94      -5.1633      2.00000
     95      -5.1192      2.00000
     96      -5.1033      2.00000
     97      -4.8894      2.00000
     98      -4.8307      2.00000
     99      -4.7770      2.00000
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    106      -4.5139      2.00000
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    110      -4.2484      2.00000
    111      -4.2406      2.00000
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    113      -4.1149      2.00000
    114      -4.0423      2.00000
    115      -4.0089      2.00000
    116      -3.8811      2.00000
    117      -3.3349      2.00000
    118      -3.1313      2.00000
    119      -2.9358      2.00000
    120      -2.8800      2.00000
    121      -2.8056      2.00000
    122      -2.7631      2.00000
    123      -2.6199      2.00000
    124      -2.5374      2.00000
    125      -2.4764      2.00000
    126      -2.4235      2.00000
    127      -2.3654      2.00000
    128      -2.3344      2.00000
    129      -2.2960      2.00000
    130      -2.2721      2.00000
    131      -2.2428      2.00000
    132      -2.2134      2.00000
    133      -2.1749      2.00000
    134      -2.1137      2.00000
    135      -2.0782      2.00000
    136      -2.0509      2.00000
    137      -2.0132      2.00000
    138      -1.9911      2.00000
    139      -1.9617      2.00000
    140      -1.9290      2.00000
    141      -1.8604      2.00000
    142      -1.8003      2.00000
    143      -1.7508      2.00000
    144      -1.7393      2.00000
    145      -1.4841      2.00000
    146      -1.4495      2.00000
    147      -1.3477      2.00000
    148      -1.2899      2.00000
    149      -1.2313      2.00000
    150      -1.1657      2.00000
    151      -1.1363      2.00000
    152      -1.1053      2.00000
    153      -0.9571      2.00073
    154      -0.8886      2.01327
    155      -0.8319      2.05626
    156      -0.7740      2.02634
    157       3.5960      0.00000
    158       3.6403      0.00000
    159       3.7023      0.00000
    160       3.7618      0.00000
    161       3.8260      0.00000
    162       3.8740      0.00000
    163       3.9044      0.00000
    164       3.9487      0.00000
    165       4.1303      0.00000
    166       4.2157      0.00000
    167       4.2649      0.00000
    168       4.3284      0.00000
    169       5.0690      0.00000
    170       5.4363      0.00000
    171       5.5003      0.00000
    172       5.7085      0.00000
    173       5.8443      0.00000
    174       5.9914      0.00000
    175       6.0514      0.00000
    176       6.1715      0.00000
    177       6.3461      0.00000
    178       6.3996      0.00000
    179       6.4539      0.00000
    180       6.6014      0.00000
    181       7.0609      0.00000
    182       7.1016      0.00000
    183       7.2678      0.00000
    184       7.3357      0.00000
    185       7.6667      0.00000
    186       7.7576      0.00000
    187       7.8527      0.00000
    188       7.9505      0.00000
    189       8.0393      0.00000
    190       8.0713      0.00000
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    192       8.2200      0.00000
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    194       8.3685      0.00000
    195       8.4276      0.00000
    196       8.4771      0.00000
    197       8.6143      0.00000
    198       8.6705      0.00000
    199       8.8240      0.00000
    200       8.9474      0.00000
    201       9.0502      0.00000
    202       9.1003      0.00000
    203       9.1637      0.00000
    204       9.2802      0.00000
    205       9.3179      0.00000
    206       9.4048      0.00000
    207       9.5085      0.00000
    208       9.5775      0.00000
    209       9.6599      0.00000
    210       9.7518      0.00000
    211       9.8090      0.00000
    212       9.9005      0.00000
    213       9.9823      0.00000
    214      10.0396      0.00000
    215      10.1077      0.00000
    216      10.1472      0.00000

 k-point     5 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0412      2.00000
      2     -22.0138      2.00000
      3     -21.9328      2.00000
      4     -21.9301      2.00000
      5     -21.9002      2.00000
      6     -21.8937      2.00000
      7     -21.8307      2.00000
      8     -21.8256      2.00000
      9     -21.8117      2.00000
     10     -21.7978      2.00000
     11     -21.7852      2.00000
     12     -21.7740      2.00000
     13     -20.0378      2.00000
     14     -20.0361      2.00000
     15     -20.0306      2.00000
     16     -20.0296      2.00000
     17     -19.8140      2.00000
     18     -19.7786      2.00000
     19     -19.6544      2.00000
     20     -19.6498      2.00000
     21     -19.6362      2.00000
     22     -19.6288      2.00000
     23     -19.5332      2.00000
     24     -19.5304      2.00000
     25     -19.5000      2.00000
     26     -19.4811      2.00000
     27     -19.4706      2.00000
     28     -19.4660      2.00000
     29     -14.4677      2.00000
     30     -14.4672      2.00000
     31     -14.4628      2.00000
     32     -14.4624      2.00000
     33      -9.8495      2.00000
     34      -9.7930      2.00000
     35      -9.7691      2.00000
     36      -9.7083      2.00000
     37      -9.6734      2.00000
     38      -9.6386      2.00000
     39      -9.5727      2.00000
     40      -9.5273      2.00000
     41      -9.4230      2.00000
     42      -9.2908      2.00000
     43      -9.2457      2.00000
     44      -9.2027      2.00000
     45      -8.7067      2.00000
     46      -8.6968      2.00000
     47      -8.5776      2.00000
     48      -8.5760      2.00000
     49      -8.4442      2.00000
     50      -8.4299      2.00000
     51      -8.2646      2.00000
     52      -8.2584      2.00000
     53      -8.2098      2.00000
     54      -8.1847      2.00000
     55      -8.0546      2.00000
     56      -7.9374      2.00000
     57      -7.5567      2.00000
     58      -7.5168      2.00000
     59      -7.4853      2.00000
     60      -7.4631      2.00000
     61      -7.4253      2.00000
     62      -7.3761      2.00000
     63      -7.3618      2.00000
     64      -7.3410      2.00000
     65      -7.1022      2.00000
     66      -7.0997      2.00000
     67      -7.0722      2.00000
     68      -7.0378      2.00000
     69      -6.7307      2.00000
     70      -6.6743      2.00000
     71      -6.6734      2.00000
     72      -6.6244      2.00000
     73      -6.5957      2.00000
     74      -6.5786      2.00000
     75      -6.4900      2.00000
     76      -6.4850      2.00000
     77      -6.3039      2.00000
     78      -6.3037      2.00000
     79      -6.2244      2.00000
     80      -6.2183      2.00000
     81      -6.0028      2.00000
     82      -5.9195      2.00000
     83      -5.7760      2.00000
     84      -5.7540      2.00000
     85      -5.6522      2.00000
     86      -5.5961      2.00000
     87      -5.5732      2.00000
     88      -5.5480      2.00000
     89      -5.5127      2.00000
     90      -5.4630      2.00000
     91      -5.4082      2.00000
     92      -5.3734      2.00000
     93      -5.2131      2.00000
     94      -5.1955      2.00000
     95      -5.0997      2.00000
     96      -5.0994      2.00000
     97      -4.8524      2.00000
     98      -4.8297      2.00000
     99      -4.7718      2.00000
    100      -4.7233      2.00000
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    103      -4.6130      2.00000
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    105      -4.5481      2.00000
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    107      -4.4859      2.00000
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    110      -4.2395      2.00000
    111      -4.2040      2.00000
    112      -4.2014      2.00000
    113      -4.1629      2.00000
    114      -4.0604      2.00000
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    116      -4.0033      2.00000
    117      -3.4901      2.00000
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    148      -1.2623      2.00000
    149      -1.1831      2.00000
    150      -1.1445      2.00000
    151      -1.0639      2.00000
    152      -1.0288      2.00001
    153      -1.0073      2.00004
    154      -0.8837      2.01561
    155      -0.8646      2.02762
    156      -0.8221      2.06416
    157       3.5486      0.00000
    158       3.5730      0.00000
    159       3.7209      0.00000
    160       3.7596      0.00000
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    170       5.3524      0.00000
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    179       6.5717      0.00000
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    183       7.1242      0.00000
    184       7.1948      0.00000
    185       7.6567      0.00000
    186       7.6803      0.00000
    187       7.8146      0.00000
    188       7.9200      0.00000
    189       7.9349      0.00000
    190       8.0654      0.00000
    191       8.0925      0.00000
    192       8.1205      0.00000
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    194       8.2403      0.00000
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    196       8.5030      0.00000
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    198       8.6510      0.00000
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    202       9.0980      0.00000
    203       9.1735      0.00000
    204       9.1928      0.00000
    205       9.2523      0.00000
    206       9.4815      0.00000
    207       9.5499      0.00000
    208       9.6778      0.00000
    209       9.7517      0.00000
    210       9.8140      0.00000
    211       9.8787      0.00000
    212       9.9160      0.00000
    213       9.9827      0.00000
    214      10.0911      0.00000
    215      10.1230      0.00000
    216      10.2035      0.00000

 k-point     6 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0205      2.00000
      2     -21.9978      2.00000
      3     -21.9646      2.00000
      4     -21.9490      2.00000
      5     -21.8796      2.00000
      6     -21.8759      2.00000
      7     -21.8431      2.00000
      8     -21.8366      2.00000
      9     -21.8156      2.00000
     10     -21.7999      2.00000
     11     -21.7833      2.00000
     12     -21.7761      2.00000
     13     -20.0371      2.00000
     14     -20.0361      2.00000
     15     -20.0308      2.00000
     16     -20.0294      2.00000
     17     -19.7798      2.00000
     18     -19.7511      2.00000
     19     -19.6984      2.00000
     20     -19.6802      2.00000
     21     -19.6054      2.00000
     22     -19.5985      2.00000
     23     -19.5469      2.00000
     24     -19.5435      2.00000
     25     -19.5067      2.00000
     26     -19.4998      2.00000
     27     -19.4674      2.00000
     28     -19.4615      2.00000
     29     -14.4669      2.00000
     30     -14.4664      2.00000
     31     -14.4633      2.00000
     32     -14.4629      2.00000
     33      -9.8415      2.00000
     34      -9.8020      2.00000
     35      -9.7483      2.00000
     36      -9.7194      2.00000
     37      -9.6380      2.00000
     38      -9.6268      2.00000
     39      -9.5848      2.00000
     40      -9.5599      2.00000
     41      -9.3849      2.00000
     42      -9.2997      2.00000
     43      -9.2653      2.00000
     44      -9.2188      2.00000
     45      -8.7172      2.00000
     46      -8.7061      2.00000
     47      -8.5848      2.00000
     48      -8.5770      2.00000
     49      -8.4116      2.00000
     50      -8.3598      2.00000
     51      -8.3010      2.00000
     52      -8.2783      2.00000
     53      -8.2092      2.00000
     54      -8.1350      2.00000
     55      -8.1143      2.00000
     56      -7.9867      2.00000
     57      -7.5416      2.00000
     58      -7.5182      2.00000
     59      -7.4922      2.00000
     60      -7.4681      2.00000
     61      -7.3989      2.00000
     62      -7.3756      2.00000
     63      -7.3637      2.00000
     64      -7.3439      2.00000
     65      -7.0986      2.00000
     66      -7.0901      2.00000
     67      -7.0734      2.00000
     68      -7.0504      2.00000
     69      -6.7497      2.00000
     70      -6.6870      2.00000
     71      -6.6853      2.00000
     72      -6.6422      2.00000
     73      -6.5734      2.00000
     74      -6.5522      2.00000
     75      -6.4792      2.00000
     76      -6.4280      2.00000
     77      -6.3213      2.00000
     78      -6.3102      2.00000
     79      -6.2471      2.00000
     80      -6.2001      2.00000
     81      -5.9885      2.00000
     82      -5.9257      2.00000
     83      -5.8109      2.00000
     84      -5.7802      2.00000
     85      -5.6397      2.00000
     86      -5.6048      2.00000
     87      -5.5757      2.00000
     88      -5.5401      2.00000
     89      -5.5038      2.00000
     90      -5.4858      2.00000
     91      -5.4171      2.00000
     92      -5.3634      2.00000
     93      -5.2242      2.00000
     94      -5.1653      2.00000
     95      -5.1193      2.00000
     96      -5.1061      2.00000
     97      -4.8869      2.00000
     98      -4.8290      2.00000
     99      -4.7755      2.00000
    100      -4.7381      2.00000
    101      -4.6976      2.00000
    102      -4.6694      2.00000
    103      -4.6255      2.00000
    104      -4.6138      2.00000
    105      -4.5835      2.00000
    106      -4.5139      2.00000
    107      -4.4629      2.00000
    108      -4.4264      2.00000
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    116      -3.8824      2.00000
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    125      -2.4802      2.00000
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    133      -2.1737      2.00000
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    135      -2.0785      2.00000
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    138      -1.9905      2.00000
    139      -1.9597      2.00000
    140      -1.9278      2.00000
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    142      -1.8001      2.00000
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    157       3.5952      0.00000
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    159       3.7012      0.00000
    160       3.7618      0.00000
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    165       4.1310      0.00000
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    196       8.4812      0.00000
    197       8.6088      0.00000
    198       8.6617      0.00000
    199       8.8279      0.00000
    200       8.9381      0.00000
    201       9.0477      0.00000
    202       9.1249      0.00000
    203       9.1736      0.00000
    204       9.2671      0.00000
    205       9.2920      0.00000
    206       9.4178      0.00000
    207       9.5125      0.00000
    208       9.5680      0.00000
    209       9.6619      0.00000
    210       9.7398      0.00000
    211       9.8182      0.00000
    212       9.8977      0.00000
    213       9.9885      0.00000
    214      10.0252      0.00000
    215      10.1048      0.00000
    216      10.1554      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.968 -15.843   0.102   0.036   0.031  -0.128  -0.045  -0.039
-15.843  19.381  -0.129  -0.046  -0.040   0.163   0.058   0.050
  0.102  -0.129  -9.513  -0.016  -0.071  11.627   0.021   0.095
  0.036  -0.046  -0.016  -9.409  -0.029   0.021  11.489   0.040
  0.031  -0.040  -0.071  -0.029  -9.406   0.095   0.040  11.484
 -0.128   0.163  11.627   0.021   0.095 -14.100  -0.027  -0.127
 -0.045   0.058   0.021  11.489   0.040  -0.027 -13.917  -0.054
 -0.039   0.050   0.095   0.040  11.484  -0.127  -0.054 -13.909
 total augmentation occupancy for first ion, spin component:           1
  2.768   0.473  -0.426  -0.136  -0.163  -0.187  -0.061  -0.070
  0.473   0.156  -0.369  -0.125  -0.126  -0.097  -0.032  -0.035
 -0.426  -0.369   2.472   0.163   0.186   0.436   0.057   0.122
 -0.136  -0.125   0.163   2.023  -0.017   0.057   0.216   0.027
 -0.163  -0.126   0.186  -0.017   2.200   0.122   0.028   0.254
 -0.187  -0.097   0.436   0.057   0.122   0.095   0.017   0.034
 -0.061  -0.032   0.057   0.216   0.028   0.017   0.031   0.006
 -0.070  -0.035   0.122   0.027   0.254   0.034   0.006   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.564   0.000   5.136
  2        1.572   3.559   0.000   5.131
  3        1.572   3.559   0.000   5.131
  4        1.572   3.564   0.000   5.136
  5        1.570   3.556   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.556   0.000   5.126
  9        1.572   3.562   0.000   5.134
 10        1.571   3.562   0.000   5.133
 11        1.571   3.562   0.000   5.133
 12        1.572   3.563   0.000   5.134
 13        1.570   3.555   0.000   5.125
 14        1.571   3.561   0.000   5.132
 15        1.571   3.561   0.000   5.132
 16        1.570   3.555   0.000   5.125
 17        1.569   3.559   0.000   5.128
 18        1.571   3.564   0.000   5.135
 19        1.571   3.564   0.000   5.135
 20        1.569   3.559   0.000   5.128
 21        1.571   3.565   0.000   5.136
 22        1.570   3.560   0.000   5.129
 23        1.570   3.560   0.000   5.130
 24        1.571   3.565   0.000   5.136
 25        0.875   1.709   0.000   2.584
 26        0.873   1.703   0.000   2.577
 27        0.873   1.704   0.000   2.577
 28        0.875   1.709   0.000   2.584
 29        0.873   1.704   0.000   2.578
 30        0.875   1.710   0.000   2.585
 31        0.875   1.710   0.000   2.585
 32        0.873   1.704   0.000   2.578
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.577
 35        0.874   1.703   0.000   2.577
 36        0.874   1.703   0.000   2.576
 37        0.631   0.045   0.000   0.676
 38        0.627   0.044   0.000   0.670
 39        0.626   0.044   0.000   0.670
 40        0.631   0.045   0.000   0.676
 41        0.626   0.044   0.000   0.669
 42        0.631   0.045   0.000   0.676
 43        0.631   0.045   0.000   0.676
 44        0.626   0.044   0.000   0.669
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.570   0.081   0.000   0.652
 50        0.576   0.084   0.000   0.660
 51        0.576   0.084   0.000   0.660
 52        0.570   0.081   0.000   0.652
 53        0.587   0.084   0.000   0.671
 54        0.579   0.081   0.000   0.660
 55        0.579   0.081   0.000   0.660
 56        0.587   0.084   0.000   0.671
 57        0.583   0.079   0.000   0.662
 58        0.585   0.080   0.000   0.665
 59        0.585   0.080   0.000   0.665
 60        0.583   0.079   0.000   0.662
 61        0.624   0.083   0.000   0.707
 62        0.617   0.080   0.000   0.698
 63        0.617   0.080   0.000   0.698
 64        0.624   0.083   0.000   0.707
 65        0.613   0.082   0.000   0.695
 66        0.621   0.085   0.000   0.706
 67        0.621   0.085   0.000   0.706
 68        0.613   0.082   0.000   0.695
 69        1.217   2.756   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.217   2.757   0.000   3.973
 73        1.232   2.647   0.000   3.879
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.879
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.944 131.264  39.663 249.871

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    2.51: real time    2.51
    STRESS:  cpu time    5.08: real time    5.09
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.95996 -2965.16598 -3819.01339     0.00001    12.42742    -0.00022
  Hartree  3196.41511  3661.08795  3275.06321    -0.00001     6.62423    -0.00004
  E(xc)   -1437.40008 -1435.00089 -1436.87674     0.00000    -0.01441    -0.00000
  Local   -3194.86821 -4500.02538 -3309.52665     0.00002   -17.78757     0.00021
  n-local  -948.36331  -979.41392  -965.25816    -0.00016    -0.34400     0.00830
  augment   313.69637   319.29727   317.86196     0.00000     0.01357    -0.00000
  Kinetic  5261.18747  5254.25447  5293.34689    -0.00102     2.53296    -0.02971
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.90114     0.22726     0.79086     0.00000     3.45220     0.00000
  in kB       1.88940     0.47649     1.65818     0.00000     7.23820     0.00000
  external pressure =        1.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746 -0.000000000  0.000000000
     0.000000000  7.650523916 -0.057378929     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950    -0.000000000  0.000654976  0.087330166

  length of vectors
     8.722673782  7.650739083 11.450796950     0.114643746  0.130710002  0.087332622


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.996E+02 -.924E+02 -.113E+03   -.874E+02 0.132E+03 0.127E+03   -.121E+02 -.399E+02 -.142E+02   -.374E-03 -.771E-03 -.662E-03
   -.101E+03 0.895E+02 -.115E+03   0.892E+02 -.129E+03 0.130E+03   0.117E+02 0.396E+02 -.148E+02   -.568E-03 -.622E-03 0.696E-03
   0.101E+03 0.895E+02 -.115E+03   -.892E+02 -.129E+03 0.130E+03   -.117E+02 0.396E+02 -.148E+02   0.326E-03 -.744E-03 0.714E-03
   -.996E+02 -.924E+02 -.113E+03   0.874E+02 0.132E+03 0.127E+03   0.121E+02 -.399E+02 -.142E+02   0.616E-03 -.649E-03 -.643E-03
   0.826E+02 -.994E+02 -.105E+03   -.122E+03 0.921E+02 0.117E+03   0.391E+02 0.735E+01 -.118E+02   0.157E-02 0.229E-03 -.728E-03
   -.841E+02 0.978E+02 -.105E+03   0.123E+03 -.903E+02 0.117E+03   -.393E+02 -.756E+01 -.117E+02   0.132E-02 0.416E-03 0.746E-03
   0.841E+02 0.978E+02 -.105E+03   -.123E+03 -.903E+02 0.117E+03   0.393E+02 -.756E+01 -.117E+02   -.151E-02 0.192E-03 0.761E-03
   -.826E+02 -.994E+02 -.105E+03   0.122E+03 0.921E+02 0.117E+03   -.391E+02 0.735E+01 -.118E+02   -.137E-02 0.453E-03 -.713E-03
   -.768E+02 -.882E+02 0.126E+03   0.113E+03 0.759E+02 -.145E+03   -.365E+02 0.122E+02 0.194E+02   0.184E-02 -.619E-03 -.420E-03
   0.747E+02 0.897E+02 0.126E+03   -.111E+03 -.778E+02 -.145E+03   0.362E+02 -.119E+02 0.195E+02   0.169E-02 -.815E-03 0.344E-03
   -.747E+02 0.897E+02 0.126E+03   0.111E+03 -.778E+02 -.145E+03   -.362E+02 -.119E+02 0.195E+02   -.179E-02 -.590E-03 0.352E-03
   0.768E+02 -.882E+02 0.126E+03   -.113E+03 0.759E+02 -.145E+03   0.365E+02 0.122E+02 0.194E+02   -.174E-02 -.844E-03 -.412E-03
   -.652E+02 -.736E+02 0.128E+03   0.486E+02 0.106E+03 -.148E+03   0.167E+02 -.324E+02 0.196E+02   -.322E-03 0.218E-03 -.673E-03
   0.630E+02 0.769E+02 0.127E+03   -.458E+02 -.110E+03 -.146E+03   -.172E+02 0.329E+02 0.192E+02   -.551E-03 0.765E-05 0.569E-03
   -.630E+02 0.769E+02 0.127E+03   0.458E+02 -.110E+03 -.146E+03   0.172E+02 0.329E+02 0.192E+02   0.284E-03 0.136E-03 0.595E-03
   0.652E+02 -.736E+02 0.128E+03   -.486E+02 0.106E+03 -.148E+03   -.167E+02 -.324E+02 0.196E+02   0.589E-03 0.899E-04 -.646E-03
   -.819E+02 -.160E+03 -.670E+01   0.911E+02 0.183E+03 -.264E+02   -.923E+01 -.227E+02 0.332E+02   0.120E-03 -.242E-03 0.127E-02
   0.821E+02 0.160E+03 -.298E+01   -.915E+02 -.183E+03 -.310E+02   0.939E+01 0.229E+02 0.339E+02   0.239E-03 -.320E-03 -.108E-02
   -.821E+02 0.160E+03 -.298E+01   0.915E+02 -.183E+03 -.310E+02   -.939E+01 0.229E+02 0.339E+02   -.175E-03 -.135E-03 -.109E-02
   0.819E+02 -.160E+03 -.670E+01   -.911E+02 0.183E+03 -.264E+02   0.923E+01 -.227E+02 0.332E+02   -.183E-03 -.428E-03 0.127E-02
   0.107E+02 -.161E+03 0.237E+01   -.207E+02 0.185E+03 0.319E+02   0.997E+01 -.245E+02 -.342E+02   -.566E-03 0.849E-03 0.122E-02
   -.923E+01 0.161E+03 0.590E+01   0.189E+02 -.186E+03 0.275E+02   -.970E+01 0.244E+02 -.335E+02   -.640E-03 0.787E-03 -.140E-02
   0.923E+01 0.161E+03 0.590E+01   -.189E+02 -.186E+03 0.275E+02   0.970E+01 0.244E+02 -.335E+02   0.608E-03 0.962E-03 -.140E-02
   -.107E+02 -.161E+03 0.237E+01   0.207E+02 0.185E+03 0.319E+02   -.997E+01 -.245E+02 -.342E+02   0.599E-03 0.675E-03 0.122E-02
   -.583E+02 0.815E+02 0.405E+02   0.627E+02 -.865E+02 -.444E+02   -.439E+01 0.498E+01 0.393E+01   -.333E-03 -.187E-03 0.203E-03
   0.592E+02 -.808E+02 0.416E+02   -.636E+02 0.856E+02 -.455E+02   0.439E+01 -.489E+01 0.397E+01   -.464E-03 -.733E-04 -.166E-03
   -.592E+02 -.808E+02 0.416E+02   0.636E+02 0.856E+02 -.455E+02   -.439E+01 -.489E+01 0.397E+01   0.297E-03 -.214E-03 -.149E-03
   0.583E+02 0.815E+02 0.405E+02   -.627E+02 -.865E+02 -.444E+02   0.439E+01 0.498E+01 0.393E+01   0.500E-03 -.454E-04 0.220E-03
   0.434E+02 0.379E+02 -.923E+02   -.466E+02 -.412E+02 0.987E+02   0.303E+01 0.339E+01 -.637E+01   -.203E-03 -.142E-03 -.172E-03
   -.415E+02 -.396E+02 -.918E+02   0.444E+02 0.432E+02 0.982E+02   -.298E+01 -.347E+01 -.636E+01   -.343E-03 -.284E-03 0.140E-03
   0.415E+02 -.396E+02 -.918E+02   -.444E+02 0.432E+02 0.982E+02   0.298E+01 -.347E+01 -.636E+01   0.188E-03 -.146E-03 0.159E-03
   -.434E+02 0.379E+02 -.923E+02   0.466E+02 -.412E+02 0.987E+02   -.303E+01 0.339E+01 -.637E+01   0.358E-03 -.280E-03 -.153E-03
   -.278E+02 0.110E+03 -.344E+01   0.282E+02 -.118E+03 0.303E+01   -.311E+00 0.777E+01 0.178E+00   0.827E-04 0.237E-04 -.603E-04
   0.264E+02 -.110E+03 -.592E+01   -.266E+02 0.118E+03 0.603E+01   0.268E+00 -.777E+01 0.124E+00   0.110E-03 0.664E-04 0.438E-04
   -.264E+02 -.110E+03 -.592E+01   0.266E+02 0.118E+03 0.603E+01   -.268E+00 -.777E+01 0.124E+00   -.949E-04 0.125E-03 0.453E-04
   0.278E+02 0.110E+03 -.343E+01   -.282E+02 -.118E+03 0.303E+01   0.311E+00 0.777E+01 0.178E+00   -.974E-04 -.350E-04 -.589E-04
   -.329E+02 0.362E+02 0.224E+02   0.361E+02 -.400E+02 -.253E+02   -.319E+01 0.375E+01 0.292E+01   -.191E-03 0.168E-03 0.201E-03
   0.325E+02 -.359E+02 0.225E+02   -.355E+02 0.395E+02 -.254E+02   0.312E+01 -.368E+01 0.292E+01   -.216E-03 0.194E-03 -.193E-03
   -.325E+02 -.359E+02 0.225E+02   0.355E+02 0.395E+02 -.254E+02   -.312E+01 -.368E+01 0.292E+01   0.184E-03 0.166E-03 -.190E-03
   0.329E+02 0.362E+02 0.224E+02   -.361E+02 -.400E+02 -.253E+02   0.319E+01 0.375E+01 0.292E+01   0.222E-03 0.196E-03 0.204E-03
   0.201E+02 0.206E+02 -.456E+02   -.222E+02 -.229E+02 0.502E+02   0.219E+01 0.245E+01 -.464E+01   -.142E-03 -.118E-03 0.764E-04
   -.202E+02 -.210E+02 -.460E+02   0.224E+02 0.235E+02 0.507E+02   -.225E+01 -.249E+01 -.469E+01   -.179E-03 -.138E-03 -.782E-04
   0.202E+02 -.210E+02 -.460E+02   -.224E+02 0.235E+02 0.507E+02   0.225E+01 -.249E+01 -.469E+01   0.139E-03 -.105E-03 -.745E-04
   -.201E+02 0.206E+02 -.456E+02   0.222E+02 -.229E+02 0.502E+02   -.219E+01 0.245E+01 -.464E+01   0.183E-03 -.150E-03 0.802E-04
   -.713E+01 0.548E+02 -.107E+01   0.745E+01 -.605E+02 0.973E+00   -.309E+00 0.570E+01 0.410E-01   -.355E-04 -.723E-04 0.327E-04
   0.705E+01 -.547E+02 -.414E+00   -.735E+01 0.604E+02 0.319E+00   0.315E+00 -.569E+01 0.148E+00   -.215E-04 -.676E-04 -.332E-04
   -.705E+01 -.547E+02 -.414E+00   0.735E+01 0.604E+02 0.319E+00   -.315E+00 -.569E+01 0.148E+00   0.289E-04 -.826E-04 -.330E-04
   0.713E+01 0.548E+02 -.107E+01   -.745E+01 -.605E+02 0.973E+00   0.309E+00 0.570E+01 0.410E-01   0.281E-04 -.573E-04 0.329E-04
   -.117E+02 -.276E+02 0.236E+02   0.122E+02 0.334E+02 -.261E+02   -.504E+00 -.586E+01 0.259E+01   0.640E-05 0.978E-04 -.188E-03
   0.118E+02 0.281E+02 0.232E+02   -.123E+02 -.341E+02 -.258E+02   0.515E+00 0.601E+01 0.256E+01   -.830E-05 0.926E-04 0.183E-03
   -.118E+02 0.281E+02 0.232E+02   0.123E+02 -.341E+02 -.258E+02   -.515E+00 0.601E+01 0.256E+01   -.618E-05 0.119E-03 0.186E-03
   0.117E+02 -.276E+02 0.236E+02   -.122E+02 0.334E+02 -.261E+02   0.504E+00 -.586E+01 0.259E+01   0.805E-05 0.712E-04 -.185E-03
   0.359E+01 0.244E+02 0.304E+02   -.284E+01 -.292E+02 -.354E+02   -.739E+00 0.472E+01 0.484E+01   0.114E-03 -.161E-04 -.239E-03
   -.362E+01 -.243E+02 0.305E+02   0.291E+01 0.288E+02 -.351E+02   0.716E+00 -.457E+01 0.475E+01   0.917E-04 0.150E-04 0.230E-03
   0.362E+01 -.243E+02 0.305E+02   -.291E+01 0.288E+02 -.351E+02   -.716E+00 -.457E+01 0.475E+01   -.108E-03 -.582E-05 0.234E-03
   -.359E+01 0.244E+02 0.304E+02   0.284E+01 -.292E+02 -.354E+02   0.739E+00 0.472E+01 0.484E+01   -.976E-04 0.482E-05 -.234E-03
   -.388E+02 0.885E+00 -.193E+02   0.435E+02 -.185E+01 0.238E+02   -.470E+01 0.995E+00 -.456E+01   0.154E-03 -.135E-05 -.758E-05
   0.390E+02 -.715E+00 -.189E+02   -.437E+02 0.173E+01 0.235E+02   0.474E+01 -.993E+00 -.457E+01   0.116E-03 0.158E-04 0.106E-04
   -.390E+02 -.715E+00 -.189E+02   0.437E+02 0.173E+01 0.235E+02   -.474E+01 -.993E+00 -.457E+01   -.152E-03 0.107E-04 0.722E-05
   0.388E+02 0.885E+00 -.193E+02   -.435E+02 -.185E+01 0.238E+02   0.470E+01 0.995E+00 -.456E+01   -.118E-03 0.376E-05 -.110E-04
   0.220E+02 -.369E+02 -.285E+02   -.229E+02 0.432E+02 0.320E+02   0.839E+00 -.624E+01 -.346E+01   -.939E-04 0.286E-04 -.974E-04
   -.219E+02 0.364E+02 -.289E+02   0.227E+02 -.423E+02 0.322E+02   -.824E+00 0.606E+01 -.346E+01   -.680E-04 0.217E-04 0.100E-03
   0.219E+02 0.364E+02 -.289E+02   -.227E+02 -.423E+02 0.322E+02   0.824E+00 0.606E+01 -.346E+01   0.959E-04 0.473E-04 0.983E-04
   -.220E+02 -.369E+02 -.285E+02   0.229E+02 0.432E+02 0.320E+02   -.839E+00 -.624E+01 -.346E+01   0.660E-04 0.286E-05 -.992E-04
   0.156E+02 0.321E+02 -.306E+02   -.152E+02 -.372E+02 0.351E+02   -.424E+00 0.520E+01 -.463E+01   -.686E-04 -.182E-03 0.380E-04
   -.158E+02 -.324E+02 -.305E+02   0.153E+02 0.379E+02 0.353E+02   0.446E+00 -.537E+01 -.471E+01   -.492E-04 -.160E-03 -.399E-04
   0.158E+02 -.324E+02 -.305E+02   -.153E+02 0.379E+02 0.353E+02   -.446E+00 -.537E+01 -.471E+01   0.695E-04 -.182E-03 -.425E-04
   -.156E+02 0.321E+02 -.306E+02   0.152E+02 -.372E+02 0.351E+02   0.424E+00 0.520E+01 -.463E+01   0.484E-04 -.160E-03 0.354E-04
   -.510E+02 -.688E+00 0.454E+02   0.560E+02 0.135E+01 -.483E+02   -.494E+01 -.532E+00 0.292E+01   0.409E-03 0.857E-03 -.285E-03
   0.512E+02 -.136E+01 0.473E+02   -.561E+02 0.111E+01 -.503E+02   0.496E+01 0.399E+00 0.295E+01   0.347E-03 0.907E-03 0.277E-03
   -.512E+02 -.136E+01 0.473E+02   0.561E+02 0.111E+01 -.503E+02   -.496E+01 0.399E+00 0.295E+01   -.417E-03 0.906E-03 0.278E-03
   0.510E+02 -.688E+00 0.454E+02   -.560E+02 0.135E+01 -.483E+02   0.494E+01 -.532E+00 0.292E+01   -.338E-03 0.858E-03 -.283E-03
   0.140E+03 0.212E+02 0.353E+01   -.167E+03 -.265E+02 -.190E+02   0.275E+02 0.509E+01 0.155E+02   -.219E-03 -.667E-03 -.158E-04
   -.141E+03 -.190E+02 0.453E+01   0.168E+03 0.236E+02 -.202E+02   -.276E+02 -.485E+01 0.156E+02   -.115E-03 -.620E-03 0.119E-04
   0.141E+03 -.190E+02 0.453E+01   -.168E+03 0.236E+02 -.202E+02   0.276E+02 -.485E+01 0.156E+02   0.244E-03 -.616E-03 0.171E-04
   -.140E+03 0.212E+02 0.353E+01   0.167E+03 -.265E+02 -.190E+02   -.275E+02 0.509E+01 0.155E+02   0.887E-04 -.670E-03 -.105E-04
   -.313E+02 0.565E+01 -.105E+01   0.306E+02 -.581E+01 0.928E+00   0.660E+00 0.153E+00 0.115E+00   0.553E-03 0.547E-03 0.131E-03
   0.307E+02 -.545E+01 -.117E+01   -.301E+02 0.558E+01 0.105E+01   -.623E+00 -.138E+00 0.114E+00   0.673E-03 0.508E-03 -.110E-03
   -.307E+02 -.545E+01 -.117E+01   0.301E+02 0.558E+01 0.105E+01   0.623E+00 -.138E+00 0.114E+00   -.557E-03 0.515E-03 -.126E-03
   0.313E+02 0.565E+01 -.105E+01   -.306E+02 -.581E+01 0.928E+00   -.660E+00 0.153E+00 0.115E+00   -.669E-03 0.539E-03 0.115E-03
 -----------------------------------------------------------------------------------------------
   0.673E-02 -.738E+00 -.869E+02   0.959E-13 0.387E-12 0.480E-12   0.000E+00 0.751E+00 0.868E+02   0.681E-08 -.133E-03 -.566E-04


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.02862         0.004592      0.112363      0.041741
      5.85174      4.41008      7.74525         0.021983      0.112006     -0.038345
      7.23227      0.58482      2.04854        -0.021983      0.112006     -0.038345
      1.49040      7.06570      7.72533        -0.004592      0.112363      0.041741
      1.17849      1.78907      2.02378         0.010081      0.012445      0.009781
      7.54419      5.86146      7.71863         0.013341     -0.000824     -0.005129
      5.53982      2.03619      2.02192        -0.013341     -0.000824     -0.005129
      3.18285      5.61433      7.72049        -0.010081      0.012445      0.009781
      3.88750      5.58035      0.43720         0.048130     -0.015960     -0.002708
      4.83517      2.07017      6.18893         0.051512     -0.019453      0.000366
      8.24884      5.89543      0.43484        -0.051512     -0.019453      0.000366
      0.47384      1.75509      6.19129        -0.048130     -0.015960     -0.002708
      2.19921      7.04183      0.39102         0.047416     -0.125566      0.075685
      6.52346      0.60869      6.16466         0.042027     -0.126607     -0.077234
      6.56055      4.43396      0.41057        -0.042027     -0.126607     -0.077234
      2.16213      3.21657      6.14510        -0.047416     -0.125566      0.075685
      4.95944      4.93485      3.02331        -0.028341     -0.116435      0.136348
      3.76324      2.71567      8.76535        -0.033782     -0.111830     -0.151952
      0.59810      6.54093      3.01126         0.033782     -0.111830     -0.151952
      8.12457      1.10959      8.77739         0.028341     -0.116435      0.136348
      4.40000      4.87738      5.18438        -0.043906      0.090376      0.146224
      4.32268      2.77314     10.92556        -0.042214      0.099188     -0.138270
      0.03866      6.59841      5.17147         0.042214      0.099188     -0.138270
      8.68401      1.05212     10.93846         0.043906      0.090376      0.146224
      2.37244      2.12406      1.72350        -0.041013     -0.061171     -0.018078
      6.35023      5.52646      7.42338        -0.069238     -0.029534     -0.008108
      6.73378      1.70120      1.72667         0.069238     -0.029534     -0.008108
      1.98889      5.94933      7.42021         0.041013     -0.061171     -0.018078
      2.81168      6.04831      0.90619        -0.105257      0.078040      0.011794
      5.91099      1.60222      6.66494        -0.096024      0.094027      0.013183
      7.17302      5.42748      0.91085         0.096024      0.094027      0.013183
      1.54966      2.22304      6.66028         0.105257      0.078040      0.011794
      4.70718      4.30298      4.10422         0.058587      0.023449     -0.223326
      4.01549      3.34754      9.83679         0.060129      0.002299      0.234115
      0.34584      7.17281      4.08270        -0.060129      0.002299      0.234115
      8.37683      0.47772      9.85831        -0.058587      0.023449     -0.223326
      2.98832      1.39735      1.16019         0.032028     -0.068193     -0.042650
      5.73435      6.25318      6.84917         0.033276     -0.071744      0.045262
      7.34966      2.42791      1.15246        -0.033276     -0.071744      0.045262
      1.37301      5.22261      6.85690        -0.032028     -0.068193     -0.042650
      2.37727      5.57205      1.81136         0.010612      0.060069     -0.075463
      6.34540      2.07847      7.56296         0.010601      0.059052      0.075395
      6.73861      5.90374      1.80887        -0.010601      0.059052      0.075395
      1.98406      1.74679      7.56545        -0.010612      0.060069     -0.075463
      4.76269      3.19589      4.09040         0.016062     -0.002853     -0.057486
      3.95998      4.45464      9.80635         0.016478     -0.005514      0.055100
      0.40136      0.62937      4.10964        -0.016478     -0.005514      0.055100
      8.32132      7.02115      9.78710        -0.016062     -0.002853     -0.057486
      0.71609      4.85159      3.42662        -0.008904     -0.074189      0.059008
      8.00658      2.79893      9.16741        -0.007542     -0.079714     -0.055724
      5.07743      6.62420      3.41332         0.007542     -0.079714     -0.055724
      3.64524      1.02633      9.18070         0.008904     -0.074189      0.059008
      0.74117      3.15247      3.10710         0.003354     -0.086540     -0.083669
      7.98150      4.49805      8.82240         0.008584     -0.099347      0.097918
      5.10251      0.67279      3.12570        -0.008584     -0.099347      0.097918
      3.62016      6.97773      8.80381        -0.003354     -0.086540     -0.083669
      1.38574      3.72703      4.57659        -0.016792      0.026156     -0.025597
      7.33694      3.92350     10.30052        -0.011564      0.020916      0.011908
      5.74708      0.09823      4.60381         0.011564      0.020916      0.011908
      2.97560      7.55229     10.27330         0.016792      0.026156     -0.025597
      7.95018      4.68042      4.96237        -0.019076      0.099660      0.071551
      0.77249      2.97011     10.70059        -0.025823      0.105394     -0.074618
      3.58884      6.79537      4.94650         0.025823      0.105394     -0.074618
      5.13383      0.85515     10.71645         0.019076      0.099660      0.071551
      8.13240      3.03149      5.15096         0.000962      0.114687     -0.100353
      0.59027      4.61903     10.86445         0.002181      0.103878      0.094080
      3.77106      0.79377      5.16774        -0.002181      0.103878      0.094080
      4.95161      6.85675     10.84766        -0.000962      0.114687     -0.100353
      0.63090      3.88174      3.85325         0.019226      0.133266      0.079023
      8.09177      3.76879      9.57950         0.001507      0.141742     -0.081062
      4.99224      7.59405      3.82541        -0.001507      0.141742     -0.081062
      3.73043      0.05648      9.60734        -0.019226      0.133266      0.079023
      8.04581      3.79255      4.44857         0.019163     -0.199332      0.023026
      0.67686      3.85797     10.17348         0.040010     -0.192112     -0.017459
      3.68447      0.03271      4.47677        -0.040010     -0.192112     -0.017459
      5.03820      7.61781     10.14528        -0.019163     -0.199332      0.023026
      4.72373      3.82033      1.23655        -0.000987     -0.000251      0.000170
      3.99894      3.83020      6.96188        -0.002241     -0.001845     -0.004445
      0.36239      0.00493      1.26517         0.002241     -0.001845     -0.004445
      8.36028      7.64559      6.93326         0.000987     -0.000251      0.000170
 -----------------------------------------------------------------------------------
    total drift:                                0.006726      0.012521     -0.160172


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.60904995 eV

  energy  without entropy=     -482.62624039  energy(sigma->0) =     -482.61478010

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy =-0.5897036E-06 0.590E-06
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.1826178E-05-0.183E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   5/ 66
  Displacement:        2/  2
  Total:              10/132
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    14.4468469824
 B/A-ratio  =     0.5295635736
 C/A-ratio  =     1.7005890590
 COS(beta)  =    -0.9595875705
  
  Lattice vectors:
  
 A1 = (  -8.8085547588,   0.0000000000, -11.4507969502)
 A2 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A3 = (   8.8944357359,   0.0000000000,  22.9015939004)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_1h.

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   180.000000     0.000000     1.000000     0.000000     0.500000    -0.500000     1.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      6 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      4.000000
  0.333333  0.333333  0.250000      4.000000
 -0.333333  0.333333  0.250000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021546      2.000000
 -0.038215  0.000000  0.022119      2.000000
  0.000000  0.043570  0.021833      4.000000
  0.038215  0.043570  0.021546      4.000000
 -0.038215  0.043570  0.022119      4.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.61: real time    0.61
     LOOP+:  cpu time   44.89: real time   49.75


----------------------------------------- Iteration   12(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.02
     EDDAV:  cpu time    3.30: real time    3.30
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.39: real time    3.40

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.6538028E-01  (-0.4792250E+00)
 number of electron     312.0020656 magnetization 
 augmentation part       51.5884132 magnetization 

 Broyden mixing:
  rms(total) = 0.16621E+00    rms(broyden)= 0.16613E+00
  rms(prec ) = 0.18869E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.11739499
  -Hartree energ DENC   =    -10132.39845453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33484612
  PAW double counting   =     28142.20495004   -28903.34736728
  entropy T*S    EENTRO =         0.01715748
  eigenvalues    EBANDS =     -2544.75736473
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.67442942 eV

  energy without entropy =     -482.69158690  energy(sigma->0) =     -482.68014858


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    3.81: real time    3.82
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.89: real time    3.90

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.3519303E-01  (-0.1158703E-01)
 number of electron     312.0020654 magnetization 
 augmentation part       51.5863748 magnetization 

 Broyden mixing:
  rms(total) = 0.99510E-01    rms(broyden)= 0.99503E-01
  rms(prec ) = 0.11341E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1381
  2.1381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.11739499
  -Hartree energ DENC   =    -10132.48587373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33449564
  PAW double counting   =     28142.80081656   -28903.98456763
  entropy T*S    EENTRO =         0.01716813
  eigenvalues    EBANDS =     -2544.59307885
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.63923639 eV

  energy without entropy =     -482.65640452  energy(sigma->0) =     -482.64495910


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    4.37: real time    4.37
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.44: real time    4.46

 eigenvalue-minimisations  :  3768
 total energy-change (2. order) : 0.2600376E-01  (-0.3307324E-02)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5872543 magnetization 

 Broyden mixing:
  rms(total) = 0.20630E-01    rms(broyden)= 0.20618E-01
  rms(prec ) = 0.23827E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6230
  0.8381  2.4080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.11739499
  -Hartree energ DENC   =    -10132.49065532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33432162
  PAW double counting   =     28142.49906552   -28903.59809194
  entropy T*S    EENTRO =         0.01726313
  eigenvalues    EBANDS =     -2544.64693913
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61323263 eV

  energy without entropy =     -482.63049576  energy(sigma->0) =     -482.61898700


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   4)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    4.22: real time    4.22
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.30: real time    4.31

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) : 0.3618087E-03  (-0.8436736E-03)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5867006 magnetization 

 Broyden mixing:
  rms(total) = 0.10978E-01    rms(broyden)= 0.10975E-01
  rms(prec ) = 0.13268E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4117
  2.4016  0.9168  0.9168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.11739499
  -Hartree energ DENC   =    -10132.51652209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33489890
  PAW double counting   =     28142.37978290   -28903.51092816
  entropy T*S    EENTRO =         0.01726035
  eigenvalues    EBANDS =     -2544.58916620
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61287082 eV

  energy without entropy =     -482.63013117  energy(sigma->0) =     -482.61862427


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    3.94: real time    3.94
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.01: real time    4.02

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.1797220E-03  (-0.1171805E-03)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5868184 magnetization 

 Broyden mixing:
  rms(total) = 0.57484E-02    rms(broyden)= 0.57459E-02
  rms(prec ) = 0.67938E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4045
  2.4314  1.2295  1.2295  0.7278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.11739499
  -Hartree energ DENC   =    -10132.50169184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33381638
  PAW double counting   =     28142.20230608   -28903.34069940
  entropy T*S    EENTRO =         0.01725769
  eigenvalues    EBANDS =     -2544.59548350
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61269110 eV

  energy without entropy =     -482.62994879  energy(sigma->0) =     -482.61844366


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    4.44: real time    4.44
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.51: real time    4.53

 eigenvalue-minimisations  :  3816
 total energy-change (2. order) : 0.5249754E-04  (-0.3385549E-04)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5867449 magnetization 

 Broyden mixing:
  rms(total) = 0.23901E-02    rms(broyden)= 0.23891E-02
  rms(prec ) = 0.30158E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4250
  2.4812  1.7736  1.0785  1.0785  0.7132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.11739499
  -Hartree energ DENC   =    -10132.50659202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33414885
  PAW double counting   =     28142.07729771   -28903.21728394
  entropy T*S    EENTRO =         0.01725542
  eigenvalues    EBANDS =     -2544.58926810
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61263860 eV

  energy without entropy =     -482.62989402  energy(sigma->0) =     -482.61839041


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   7)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    4.35: real time    4.35
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.42: real time    4.44

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) : 0.1515949E-04  (-0.6411741E-05)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5867353 magnetization 

 Broyden mixing:
  rms(total) = 0.11228E-02    rms(broyden)= 0.11225E-02
  rms(prec ) = 0.14630E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4700
  2.5729  2.2895  1.1578  1.1578  0.9579  0.6838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.11739499
  -Hartree energ DENC   =    -10132.50879859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33424302
  PAW double counting   =     28141.99518650   -28903.13697314
  entropy T*S    EENTRO =         0.01725359
  eigenvalues    EBANDS =     -2544.58533831
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61262344 eV

  energy without entropy =     -482.62987703  energy(sigma->0) =     -482.61837464


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   8)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    3.92: real time    3.92
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.00: real time    4.01

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) : 0.5258511E-05  (-0.2020605E-05)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5867575 magnetization 

 Broyden mixing:
  rms(total) = 0.37840E-03    rms(broyden)= 0.37821E-03
  rms(prec ) = 0.54680E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4382
  2.6349  2.2705  1.1843  1.1843  1.0517  1.0517  0.6899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.11739499
  -Hartree energ DENC   =    -10132.50901626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33428838
  PAW double counting   =     28141.94856391   -28903.08945619
  entropy T*S    EENTRO =         0.01725296
  eigenvalues    EBANDS =     -2544.58605447
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61261818 eV

  energy without entropy =     -482.62987115  energy(sigma->0) =     -482.61836917


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   9)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    4.36: real time    4.36
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.40: real time    4.41

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) : 0.7629565E-06  (-0.4879962E-06)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5867575 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.11739499
  -Hartree energ DENC   =    -10132.51078067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33439109
  PAW double counting   =     28141.95466903   -28903.09565590
  entropy T*S    EENTRO =         0.01725245
  eigenvalues    EBANDS =     -2544.58429690
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61261742 eV

  energy without entropy =     -482.62986987  energy(sigma->0) =     -482.61836823


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8682
   2-  1s   -505.8703
   3-  1s   -505.8686
   4-  1s   -505.8700
   5-  1s   -506.0284
   6-  1s   -506.0255
   7-  1s   -506.0291
   8-  1s   -506.0248
   9-  1s   -506.0342
  10-  1s   -506.0299
  11-  1s   -506.0339
  12-  1s   -506.0303
  13-  1s   -506.1423
  14-  1s   -506.1516
  15-  1s   -506.1425
  16-  1s   -506.1514
  17-  1s   -505.9674
  18-  1s   -505.9806
  19-  1s   -505.9684
  20-  1s   -505.9796
  21-  1s   -505.9137
  22-  1s   -505.9189
  23-  1s   -505.9125
  24-  1s   -505.9201
  25-  1s   -267.2502
  26-  1s   -267.2644
  27-  1s   -267.2509
  28-  1s   -267.2636
  29-  1s   -267.3652
  30-  1s   -267.3831
  31-  1s   -267.3650
  32-  1s   -267.3832
  33-  1s   -267.2630
  34-  1s   -267.2874
  35-  1s   -267.2628
  36-  1s   -267.2876
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3169
  70-  1s   -378.3119
  71-  1s   -378.3168
  72-  1s   -378.3119
  73-  1s   -376.6106
  74-  1s   -376.6175
  75-  1s   -376.6104
  76-  1s   -376.6175
  77-  1s  -9518.5410  2s  -1151.9852  2p   -997.6355  3s   -123.5706  3p    -77.7680
     
  78-  1s  -9518.5457  2s  -1151.9897  2p   -997.6400  3s   -123.5730  3p    -77.7703
     
  79-  1s  -9518.5415  2s  -1151.9857  2p   -997.6359  3s   -123.5710  3p    -77.7685
     
  80-  1s  -9518.5453  2s  -1151.9892  2p   -997.6395  3s   -123.5726  3p    -77.7699
     

 E-fermi :  -0.6833     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0718      2.00000
      2     -22.0253      2.00000
      3     -21.9498      2.00000
      4     -21.9334      2.00000
      5     -21.8791      2.00000
      6     -21.8589      2.00000
      7     -21.8560      2.00000
      8     -21.8161      2.00000
      9     -21.8035      2.00000
     10     -21.7955      2.00000
     11     -21.7769      2.00000
     12     -21.7570      2.00000
     13     -20.0741      2.00000
     14     -20.0684      2.00000
     15     -20.0036      2.00000
     16     -19.9953      2.00000
     17     -19.8464      2.00000
     18     -19.7930      2.00000
     19     -19.6668      2.00000
     20     -19.6450      2.00000
     21     -19.6034      2.00000
     22     -19.5774      2.00000
     23     -19.5655      2.00000
     24     -19.5327      2.00000
     25     -19.5196      2.00000
     26     -19.4772      2.00000
     27     -19.4654      2.00000
     28     -19.4547      2.00000
     29     -14.4856      2.00000
     30     -14.4781      2.00000
     31     -14.4517      2.00000
     32     -14.4441      2.00000
     33      -9.9374      2.00000
     34      -9.8838      2.00000
     35      -9.8636      2.00000
     36      -9.8056      2.00000
     37      -9.7416      2.00000
     38      -9.6706      2.00000
     39      -9.6002      2.00000
     40      -9.5878      2.00000
     41      -9.2700      2.00000
     42      -9.1551      2.00000
     43      -9.1275      2.00000
     44      -9.0392      2.00000
     45      -8.6107      2.00000
     46      -8.5971      2.00000
     47      -8.5844      2.00000
     48      -8.5655      2.00000
     49      -8.5279      2.00000
     50      -8.5169      2.00000
     51      -8.2624      2.00000
     52      -8.2454      2.00000
     53      -8.2313      2.00000
     54      -8.2241      2.00000
     55      -7.8156      2.00000
     56      -7.6451      2.00000
     57      -7.6332      2.00000
     58      -7.6042      2.00000
     59      -7.5376      2.00000
     60      -7.4463      2.00000
     61      -7.4294      2.00000
     62      -7.4163      2.00000
     63      -7.3562      2.00000
     64      -7.3317      2.00000
     65      -7.1539      2.00000
     66      -7.1369      2.00000
     67      -7.1278      2.00000
     68      -7.0482      2.00000
     69      -6.8065      2.00000
     70      -6.7706      2.00000
     71      -6.7389      2.00000
     72      -6.7287      2.00000
     73      -6.6522      2.00000
     74      -6.5492      2.00000
     75      -6.4860      2.00000
     76      -6.3977      2.00000
     77      -6.2663      2.00000
     78      -6.2066      2.00000
     79      -6.1116      2.00000
     80      -6.0817      2.00000
     81      -6.0539      2.00000
     82      -5.9077      2.00000
     83      -5.7577      2.00000
     84      -5.7158      2.00000
     85      -5.6811      2.00000
     86      -5.5982      2.00000
     87      -5.5776      2.00000
     88      -5.5537      2.00000
     89      -5.4953      2.00000
     90      -5.4478      2.00000
     91      -5.4205      2.00000
     92      -5.3997      2.00000
     93      -5.3013      2.00000
     94      -5.2332      2.00000
     95      -5.1428      2.00000
     96      -5.0653      2.00000
     97      -4.9868      2.00000
     98      -4.9593      2.00000
     99      -4.8247      2.00000
    100      -4.7699      2.00000
    101      -4.7550      2.00000
    102      -4.6334      2.00000
    103      -4.5853      2.00000
    104      -4.5693      2.00000
    105      -4.5184      2.00000
    106      -4.4822      2.00000
    107      -4.4395      2.00000
    108      -4.4194      2.00000
    109      -4.2614      2.00000
    110      -4.2427      2.00000
    111      -4.2037      2.00000
    112      -4.1354      2.00000
    113      -4.0993      2.00000
    114      -3.8961      2.00000
    115      -3.7755      2.00000
    116      -3.7652      2.00000
    117      -3.7458      2.00000
    118      -3.3497      2.00000
    119      -2.9820      2.00000
    120      -2.8445      2.00000
    121      -2.8106      2.00000
    122      -2.7220      2.00000
    123      -2.6721      2.00000
    124      -2.6621      2.00000
    125      -2.5902      2.00000
    126      -2.5052      2.00000
    127      -2.4767      2.00000
    128      -2.4439      2.00000
    129      -2.3613      2.00000
    130      -2.3134      2.00000
    131      -2.2924      2.00000
    132      -2.2890      2.00000
    133      -2.2025      2.00000
    134      -2.1681      2.00000
    135      -2.1083      2.00000
    136      -2.0869      2.00000
    137      -2.0756      2.00000
    138      -2.0559      2.00000
    139      -1.8714      2.00000
    140      -1.8636      2.00000
    141      -1.8268      2.00000
    142      -1.6543      2.00000
    143      -1.6404      2.00000
    144      -1.6300      2.00000
    145      -1.3526      2.00000
    146      -1.3062      2.00000
    147      -1.3060      2.00000
    148      -1.2424      2.00000
    149      -1.2422      2.00000
    150      -1.2133      2.00000
    151      -1.1645      2.00000
    152      -1.0574      2.00000
    153      -1.0273      2.00001
    154      -0.8156      2.06832
    155      -0.7470      1.87180
    156      -0.6971      1.23079
    157       3.5923      0.00000
    158       3.6311      0.00000
    159       3.6908      0.00000
    160       3.7617      0.00000
    161       3.7838      0.00000
    162       3.8892      0.00000
    163       4.0238      0.00000
    164       4.0740      0.00000
    165       4.1062      0.00000
    166       4.1325      0.00000
    167       4.2116      0.00000
    168       4.3919      0.00000
    169       4.6192      0.00000
    170       5.1040      0.00000
    171       5.6970      0.00000
    172       5.8643      0.00000
    173       6.0733      0.00000
    174       6.1385      0.00000
    175       6.3185      0.00000
    176       6.3981      0.00000
    177       6.5793      0.00000
    178       6.5967      0.00000
    179       6.7147      0.00000
    180       6.7658      0.00000
    181       6.8674      0.00000
    182       7.1135      0.00000
    183       7.1309      0.00000
    184       7.4093      0.00000
    185       7.4708      0.00000
    186       7.6086      0.00000
    187       7.7289      0.00000
    188       7.7430      0.00000
    189       7.8674      0.00000
    190       7.9212      0.00000
    191       8.0118      0.00000
    192       8.2305      0.00000
    193       8.2311      0.00000
    194       8.2648      0.00000
    195       8.3178      0.00000
    196       8.4371      0.00000
    197       8.5571      0.00000
    198       8.7058      0.00000
    199       8.7382      0.00000
    200       8.7676      0.00000
    201       8.9243      0.00000
    202       9.0862      0.00000
    203       9.2577      0.00000
    204       9.2742      0.00000
    205       9.2823      0.00000
    206       9.3776      0.00000
    207       9.4447      0.00000
    208       9.5959      0.00000
    209       9.7325      0.00000
    210       9.7469      0.00000
    211       9.7714      0.00000
    212       9.9055      0.00000
    213       9.9967      0.00000
    214      10.1665      0.00000
    215      10.1795      0.00000
    216      10.1985      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0460      2.00000
      2     -22.0037      2.00000
      3     -21.9862      2.00000
      4     -21.9591      2.00000
      5     -21.8675      2.00000
      6     -21.8524      2.00000
      7     -21.8451      2.00000
      8     -21.8210      2.00000
      9     -21.8143      2.00000
     10     -21.8002      2.00000
     11     -21.7722      2.00000
     12     -21.7609      2.00000
     13     -20.0727      2.00000
     14     -20.0696      2.00000
     15     -20.0007      2.00000
     16     -19.9972      2.00000
     17     -19.8057      2.00000
     18     -19.7574      2.00000
     19     -19.7156      2.00000
     20     -19.6876      2.00000
     21     -19.5823      2.00000
     22     -19.5582      2.00000
     23     -19.5576      2.00000
     24     -19.5347      2.00000
     25     -19.5164      2.00000
     26     -19.4917      2.00000
     27     -19.4685      2.00000
     28     -19.4681      2.00000
     29     -14.4836      2.00000
     30     -14.4798      2.00000
     31     -14.4497      2.00000
     32     -14.4459      2.00000
     33      -9.9221      2.00000
     34      -9.8904      2.00000
     35      -9.8395      2.00000
     36      -9.8093      2.00000
     37      -9.7184      2.00000
     38      -9.6582      2.00000
     39      -9.6426      2.00000
     40      -9.6167      2.00000
     41      -9.2374      2.00000
     42      -9.1840      2.00000
     43      -9.0556      2.00000
     44      -9.0255      2.00000
     45      -8.6162      2.00000
     46      -8.6087      2.00000
     47      -8.5853      2.00000
     48      -8.5723      2.00000
     49      -8.4784      2.00000
     50      -8.4155      2.00000
     51      -8.3001      2.00000
     52      -8.2578      2.00000
     53      -8.2411      2.00000
     54      -8.1924      2.00000
     55      -8.1121      2.00000
     56      -7.9659      2.00000
     57      -7.5916      2.00000
     58      -7.5274      2.00000
     59      -7.4532      2.00000
     60      -7.4194      2.00000
     61      -7.4181      2.00000
     62      -7.3934      2.00000
     63      -7.3834      2.00000
     64      -7.3520      2.00000
     65      -7.1416      2.00000
     66      -7.1304      2.00000
     67      -7.0819      2.00000
     68      -7.0557      2.00000
     69      -6.7855      2.00000
     70      -6.7282      2.00000
     71      -6.6846      2.00000
     72      -6.6336      2.00000
     73      -6.5884      2.00000
     74      -6.5632      2.00000
     75      -6.4246      2.00000
     76      -6.3952      2.00000
     77      -6.3117      2.00000
     78      -6.2439      2.00000
     79      -6.2117      2.00000
     80      -6.1370      2.00000
     81      -5.9818      2.00000
     82      -5.8492      2.00000
     83      -5.8444      2.00000
     84      -5.7252      2.00000
     85      -5.6903      2.00000
     86      -5.6187      2.00000
     87      -5.5830      2.00000
     88      -5.5556      2.00000
     89      -5.5076      2.00000
     90      -5.4899      2.00000
     91      -5.4275      2.00000
     92      -5.4195      2.00000
     93      -5.1908      2.00000
     94      -5.1629      2.00000
     95      -5.1483      2.00000
     96      -5.0750      2.00000
     97      -4.8654      2.00000
     98      -4.8109      2.00000
     99      -4.7861      2.00000
    100      -4.6903      2.00000
    101      -4.6802      2.00000
    102      -4.6267      2.00000
    103      -4.6238      2.00000
    104      -4.5684      2.00000
    105      -4.5653      2.00000
    106      -4.5118      2.00000
    107      -4.4950      2.00000
    108      -4.4377      2.00000
    109      -4.2504      2.00000
    110      -4.2296      2.00000
    111      -4.1594      2.00000
    112      -4.1445      2.00000
    113      -4.1038      2.00000
    114      -4.0435      2.00000
    115      -4.0244      2.00000
    116      -3.9778      2.00000
    117      -3.6311      2.00000
    118      -3.2871      2.00000
    119      -3.2705      2.00000
    120      -3.1094      2.00000
    121      -2.6463      2.00000
    122      -2.6404      2.00000
    123      -2.5932      2.00000
    124      -2.5394      2.00000
    125      -2.4771      2.00000
    126      -2.4310      2.00000
    127      -2.4024      2.00000
    128      -2.3927      2.00000
    129      -2.3109      2.00000
    130      -2.2713      2.00000
    131      -2.2414      2.00000
    132      -2.1998      2.00000
    133      -2.1932      2.00000
    134      -2.1622      2.00000
    135      -2.1472      2.00000
    136      -2.1186      2.00000
    137      -2.0752      2.00000
    138      -2.0140      2.00000
    139      -1.9764      2.00000
    140      -1.8590      2.00000
    141      -1.8575      2.00000
    142      -1.7239      2.00000
    143      -1.6637      2.00000
    144      -1.6618      2.00000
    145      -1.3660      2.00000
    146      -1.2948      2.00000
    147      -1.2830      2.00000
    148      -1.2688      2.00000
    149      -1.1897      2.00000
    150      -1.1800      2.00000
    151      -1.0921      2.00000
    152      -1.0428      2.00000
    153      -0.9904      2.00012
    154      -0.9038      2.00780
    155      -0.8510      2.03915
    156      -0.8219      2.06456
    157       3.6026      0.00000
    158       3.6727      0.00000
    159       3.7484      0.00000
    160       3.8158      0.00000
    161       3.8460      0.00000
    162       3.8716      0.00000
    163       3.9485      0.00000
    164       3.9890      0.00000
    165       4.0928      0.00000
    166       4.1523      0.00000
    167       4.2193      0.00000
    168       4.3338      0.00000
    169       4.8210      0.00000
    170       5.2907      0.00000
    171       5.3005      0.00000
    172       5.6370      0.00000
    173       6.0156      0.00000
    174       6.0972      0.00000
    175       6.2734      0.00000
    176       6.3093      0.00000
    177       6.5803      0.00000
    178       6.5984      0.00000
    179       6.7423      0.00000
    180       6.8551      0.00000
    181       6.9307      0.00000
    182       7.0487      0.00000
    183       7.1532      0.00000
    184       7.2934      0.00000
    185       7.4482      0.00000
    186       7.5797      0.00000
    187       7.6190      0.00000
    188       7.8717      0.00000
    189       7.9752      0.00000
    190       7.9842      0.00000
    191       8.1641      0.00000
    192       8.1988      0.00000
    193       8.3440      0.00000
    194       8.4240      0.00000
    195       8.4677      0.00000
    196       8.5276      0.00000
    197       8.6306      0.00000
    198       8.7020      0.00000
    199       8.7955      0.00000
    200       8.8924      0.00000
    201       8.9966      0.00000
    202       9.1242      0.00000
    203       9.1576      0.00000
    204       9.2198      0.00000
    205       9.2510      0.00000
    206       9.3064      0.00000
    207       9.3201      0.00000
    208       9.5353      0.00000
    209       9.6482      0.00000
    210       9.7313      0.00000
    211       9.9675      0.00000
    212      10.0132      0.00000
    213      10.0624      0.00000
    214      10.0970      0.00000
    215      10.1465      0.00000
    216      10.1640      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0420      2.00000
      2     -22.0103      2.00000
      3     -21.9412      2.00000
      4     -21.9242      2.00000
      5     -21.9057      2.00000
      6     -21.8938      2.00000
      7     -21.8410      2.00000
      8     -21.8300      2.00000
      9     -21.8025      2.00000
     10     -21.7972      2.00000
     11     -21.7818      2.00000
     12     -21.7629      2.00000
     13     -20.0714      2.00000
     14     -20.0690      2.00000
     15     -19.9988      2.00000
     16     -19.9956      2.00000
     17     -19.8152      2.00000
     18     -19.7754      2.00000
     19     -19.6600      2.00000
     20     -19.6483      2.00000
     21     -19.6385      2.00000
     22     -19.6252      2.00000
     23     -19.5385      2.00000
     24     -19.5308      2.00000
     25     -19.4968      2.00000
     26     -19.4853      2.00000
     27     -19.4689      2.00000
     28     -19.4632      2.00000
     29     -14.4835      2.00000
     30     -14.4797      2.00000
     31     -14.4497      2.00000
     32     -14.4458      2.00000
     33      -9.8457      2.00000
     34      -9.7968      2.00000
     35      -9.7719      2.00000
     36      -9.7057      2.00000
     37      -9.6748      2.00000
     38      -9.6373      2.00000
     39      -9.5742      2.00000
     40      -9.5258      2.00000
     41      -9.4221      2.00000
     42      -9.2923      2.00000
     43      -9.2467      2.00000
     44      -9.2021      2.00000
     45      -8.7093      2.00000
     46      -8.6960      2.00000
     47      -8.5840      2.00000
     48      -8.5681      2.00000
     49      -8.4451      2.00000
     50      -8.4284      2.00000
     51      -8.2648      2.00000
     52      -8.2578      2.00000
     53      -8.2116      2.00000
     54      -8.1837      2.00000
     55      -8.0540      2.00000
     56      -7.9379      2.00000
     57      -7.5579      2.00000
     58      -7.5143      2.00000
     59      -7.4924      2.00000
     60      -7.4589      2.00000
     61      -7.4231      2.00000
     62      -7.3791      2.00000
     63      -7.3605      2.00000
     64      -7.3398      2.00000
     65      -7.1051      2.00000
     66      -7.0965      2.00000
     67      -7.0724      2.00000
     68      -7.0371      2.00000
     69      -6.7314      2.00000
     70      -6.6755      2.00000
     71      -6.6709      2.00000
     72      -6.6218      2.00000
     73      -6.5959      2.00000
     74      -6.5822      2.00000
     75      -6.4900      2.00000
     76      -6.4858      2.00000
     77      -6.3056      2.00000
     78      -6.3003      2.00000
     79      -6.2281      2.00000
     80      -6.2148      2.00000
     81      -6.0024      2.00000
     82      -5.9201      2.00000
     83      -5.7785      2.00000
     84      -5.7512      2.00000
     85      -5.6542      2.00000
     86      -5.5929      2.00000
     87      -5.5801      2.00000
     88      -5.5465      2.00000
     89      -5.5106      2.00000
     90      -5.4611      2.00000
     91      -5.4119      2.00000
     92      -5.3718      2.00000
     93      -5.2134      2.00000
     94      -5.1948      2.00000
     95      -5.1004      2.00000
     96      -5.0959      2.00000
     97      -4.8521      2.00000
     98      -4.8307      2.00000
     99      -4.7711      2.00000
    100      -4.7236      2.00000
    101      -4.6763      2.00000
    102      -4.6629      2.00000
    103      -4.6124      2.00000
    104      -4.5616      2.00000
    105      -4.5481      2.00000
    106      -4.5126      2.00000
    107      -4.4853      2.00000
    108      -4.4493      2.00000
    109      -4.2621      2.00000
    110      -4.2408      2.00000
    111      -4.2066      2.00000
    112      -4.2023      2.00000
    113      -4.1598      2.00000
    114      -4.0620      2.00000
    115      -4.0571      2.00000
    116      -4.0022      2.00000
    117      -3.4907      2.00000
    118      -3.2126      2.00000
    119      -3.0638      2.00000
    120      -2.9918      2.00000
    121      -2.6195      2.00000
    122      -2.6121      2.00000
    123      -2.5438      2.00000
    124      -2.5332      2.00000
    125      -2.4469      2.00000
    126      -2.4229      2.00000
    127      -2.4093      2.00000
    128      -2.3035      2.00000
    129      -2.3012      2.00000
    130      -2.2643      2.00000
    131      -2.2489      2.00000
    132      -2.1937      2.00000
    133      -2.1836      2.00000
    134      -2.1644      2.00000
    135      -2.1171      2.00000
    136      -2.1045      2.00000
    137      -2.0182      2.00000
    138      -2.0157      2.00000
    139      -1.9466      2.00000
    140      -1.9212      2.00000
    141      -1.8357      2.00000
    142      -1.8172      2.00000
    143      -1.7744      2.00000
    144      -1.7218      2.00000
    145      -1.4767      2.00000
    146      -1.4474      2.00000
    147      -1.2750      2.00000
    148      -1.2675      2.00000
    149      -1.1782      2.00000
    150      -1.1453      2.00000
    151      -1.0646      2.00000
    152      -1.0284      2.00001
    153      -1.0064      2.00005
    154      -0.8851      2.01507
    155      -0.8638      2.02843
    156      -0.8227      2.06395
    157       3.5481      0.00000
    158       3.5732      0.00000
    159       3.7203      0.00000
    160       3.7604      0.00000
    161       3.8013      0.00000
    162       3.8595      0.00000
    163       3.9235      0.00000
    164       3.9606      0.00000
    165       4.1959      0.00000
    166       4.2075      0.00000
    167       4.2897      0.00000
    168       4.3677      0.00000
    169       4.9104      0.00000
    170       5.3491      0.00000
    171       5.5830      0.00000
    172       5.7667      0.00000
    173       6.0287      0.00000
    174       6.1424      0.00000
    175       6.1570      0.00000
    176       6.3159      0.00000
    177       6.3377      0.00000
    178       6.4099      0.00000
    179       6.5687      0.00000
    180       6.7142      0.00000
    181       6.9470      0.00000
    182       6.9772      0.00000
    183       7.1226      0.00000
    184       7.1963      0.00000
    185       7.6619      0.00000
    186       7.6808      0.00000
    187       7.8108      0.00000
    188       7.9175      0.00000
    189       7.9363      0.00000
    190       8.0557      0.00000
    191       8.0907      0.00000
    192       8.1279      0.00000
    193       8.2213      0.00000
    194       8.2402      0.00000
    195       8.3921      0.00000
    196       8.5049      0.00000
    197       8.5436      0.00000
    198       8.6683      0.00000
    199       8.8126      0.00000
    200       8.8984      0.00000
    201       8.9024      0.00000
    202       9.0829      0.00000
    203       9.1796      0.00000
    204       9.2057      0.00000
    205       9.2531      0.00000
    206       9.4708      0.00000
    207       9.5552      0.00000
    208       9.6823      0.00000
    209       9.7497      0.00000
    210       9.8046      0.00000
    211       9.8838      0.00000
    212       9.9219      0.00000
    213       9.9906      0.00000
    214      10.0887      0.00000
    215      10.1260      0.00000
    216      10.2169      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0206      2.00000
      2     -21.9925      2.00000
      3     -21.9701      2.00000
      4     -21.9498      2.00000
      5     -21.8847      2.00000
      6     -21.8777      2.00000
      7     -21.8460      2.00000
      8     -21.8379      2.00000
      9     -21.8153      2.00000
     10     -21.8039      2.00000
     11     -21.7739      2.00000
     12     -21.7655      2.00000
     13     -20.0708      2.00000
     14     -20.0694      2.00000
     15     -19.9976      2.00000
     16     -19.9963      2.00000
     17     -19.7809      2.00000
     18     -19.7466      2.00000
     19     -19.7027      2.00000
     20     -19.6793      2.00000
     21     -19.6098      2.00000
     22     -19.5952      2.00000
     23     -19.5508      2.00000
     24     -19.5436      2.00000
     25     -19.5071      2.00000
     26     -19.5002      2.00000
     27     -19.4660      2.00000
     28     -19.4604      2.00000
     29     -14.4824      2.00000
     30     -14.4805      2.00000
     31     -14.4485      2.00000
     32     -14.4466      2.00000
     33      -9.8369      2.00000
     34      -9.8047      2.00000
     35      -9.7565      2.00000
     36      -9.7140      2.00000
     37      -9.6388      2.00000
     38      -9.6262      2.00000
     39      -9.5856      2.00000
     40      -9.5587      2.00000
     41      -9.3836      2.00000
     42      -9.3009      2.00000
     43      -9.2651      2.00000
     44      -9.2199      2.00000
     45      -8.7181      2.00000
     46      -8.7069      2.00000
     47      -8.5872      2.00000
     48      -8.5735      2.00000
     49      -8.4127      2.00000
     50      -8.3576      2.00000
     51      -8.3016      2.00000
     52      -8.2777      2.00000
     53      -8.2092      2.00000
     54      -8.1359      2.00000
     55      -8.1137      2.00000
     56      -7.9871      2.00000
     57      -7.5424      2.00000
     58      -7.5198      2.00000
     59      -7.4908      2.00000
     60      -7.4668      2.00000
     61      -7.3999      2.00000
     62      -7.3741      2.00000
     63      -7.3659      2.00000
     64      -7.3421      2.00000
     65      -7.0969      2.00000
     66      -7.0889      2.00000
     67      -7.0790      2.00000
     68      -7.0469      2.00000
     69      -6.7528      2.00000
     70      -6.6864      2.00000
     71      -6.6800      2.00000
     72      -6.6421      2.00000
     73      -6.5721      2.00000
     74      -6.5564      2.00000
     75      -6.4785      2.00000
     76      -6.4292      2.00000
     77      -6.3280      2.00000
     78      -6.3037      2.00000
     79      -6.2467      2.00000
     80      -6.2002      2.00000
     81      -5.9889      2.00000
     82      -5.9253      2.00000
     83      -5.8112      2.00000
     84      -5.7793      2.00000
     85      -5.6415      2.00000
     86      -5.6078      2.00000
     87      -5.5739      2.00000
     88      -5.5388      2.00000
     89      -5.5035      2.00000
     90      -5.4853      2.00000
     91      -5.4149      2.00000
     92      -5.3680      2.00000
     93      -5.2261      2.00000
     94      -5.1610      2.00000
     95      -5.1163      2.00000
     96      -5.1064      2.00000
     97      -4.8885      2.00000
     98      -4.8291      2.00000
     99      -4.7769      2.00000
    100      -4.7381      2.00000
    101      -4.6961      2.00000
    102      -4.6699      2.00000
    103      -4.6254      2.00000
    104      -4.6131      2.00000
    105      -4.5841      2.00000
    106      -4.5142      2.00000
    107      -4.4627      2.00000
    108      -4.4262      2.00000
    109      -4.2663      2.00000
    110      -4.2482      2.00000
    111      -4.2402      2.00000
    112      -4.2172      2.00000
    113      -4.1160      2.00000
    114      -4.0402      2.00000
    115      -4.0115      2.00000
    116      -3.8814      2.00000
    117      -3.3355      2.00000
    118      -3.1293      2.00000
    119      -2.9338      2.00000
    120      -2.8835      2.00000
    121      -2.8044      2.00000
    122      -2.7619      2.00000
    123      -2.6257      2.00000
    124      -2.5341      2.00000
    125      -2.4785      2.00000
    126      -2.4232      2.00000
    127      -2.3659      2.00000
    128      -2.3334      2.00000
    129      -2.2997      2.00000
    130      -2.2732      2.00000
    131      -2.2432      2.00000
    132      -2.2105      2.00000
    133      -2.1733      2.00000
    134      -2.1140      2.00000
    135      -2.0777      2.00000
    136      -2.0484      2.00000
    137      -2.0120      2.00000
    138      -1.9908      2.00000
    139      -1.9626      2.00000
    140      -1.9290      2.00000
    141      -1.8606      2.00000
    142      -1.7993      2.00000
    143      -1.7559      2.00000
    144      -1.7386      2.00000
    145      -1.4813      2.00000
    146      -1.4492      2.00000
    147      -1.3480      2.00000
    148      -1.2886      2.00000
    149      -1.2355      2.00000
    150      -1.1670      2.00000
    151      -1.1309      2.00000
    152      -1.1068      2.00000
    153      -0.9570      2.00075
    154      -0.8926      2.01170
    155      -0.8288      2.05922
    156      -0.7748      2.02801
    157       3.5950      0.00000
    158       3.6411      0.00000
    159       3.7015      0.00000
    160       3.7614      0.00000
    161       3.8254      0.00000
    162       3.8724      0.00000
    163       3.9088      0.00000
    164       3.9473      0.00000
    165       4.1296      0.00000
    166       4.2202      0.00000
    167       4.2569      0.00000
    168       4.3321      0.00000
    169       5.0653      0.00000
    170       5.4366      0.00000
    171       5.5101      0.00000
    172       5.7099      0.00000
    173       5.8409      0.00000
    174       5.9969      0.00000
    175       6.0448      0.00000
    176       6.1508      0.00000
    177       6.3363      0.00000
    178       6.4089      0.00000
    179       6.4554      0.00000
    180       6.6193      0.00000
    181       7.0602      0.00000
    182       7.1050      0.00000
    183       7.2611      0.00000
    184       7.3407      0.00000
    185       7.6591      0.00000
    186       7.7594      0.00000
    187       7.8569      0.00000
    188       7.9540      0.00000
    189       8.0310      0.00000
    190       8.0730      0.00000
    191       8.1432      0.00000
    192       8.2155      0.00000
    193       8.3390      0.00000
    194       8.3730      0.00000
    195       8.4301      0.00000
    196       8.4850      0.00000
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    198       8.6696      0.00000
    199       8.8240      0.00000
    200       8.9431      0.00000
    201       9.0418      0.00000
    202       9.1142      0.00000
    203       9.1648      0.00000
    204       9.2729      0.00000
    205       9.2998      0.00000
    206       9.4217      0.00000
    207       9.5076      0.00000
    208       9.5774      0.00000
    209       9.6613      0.00000
    210       9.7480      0.00000
    211       9.8115      0.00000
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    213       9.9859      0.00000
    214      10.0339      0.00000
    215      10.1086      0.00000
    216      10.1470      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0455      2.00000
      2     -22.0043      2.00000
      3     -21.9867      2.00000
      4     -21.9585      2.00000
      5     -21.8670      2.00000
      6     -21.8529      2.00000
      7     -21.8464      2.00000
      8     -21.8178      2.00000
      9     -21.8129      2.00000
     10     -21.8037      2.00000
     11     -21.7715      2.00000
     12     -21.7613      2.00000
     13     -20.0723      2.00000
     14     -20.0698      2.00000
     15     -20.0014      2.00000
     16     -19.9969      2.00000
     17     -19.8043      2.00000
     18     -19.7586      2.00000
     19     -19.7169      2.00000
     20     -19.6863      2.00000
     21     -19.5822      2.00000
     22     -19.5584      2.00000
     23     -19.5578      2.00000
     24     -19.5351      2.00000
     25     -19.5152      2.00000
     26     -19.4921      2.00000
     27     -19.4691      2.00000
     28     -19.4678      2.00000
     29     -14.4836      2.00000
     30     -14.4798      2.00000
     31     -14.4497      2.00000
     32     -14.4459      2.00000
     33      -9.9203      2.00000
     34      -9.8925      2.00000
     35      -9.8382      2.00000
     36      -9.8110      2.00000
     37      -9.7197      2.00000
     38      -9.6544      2.00000
     39      -9.6437      2.00000
     40      -9.6171      2.00000
     41      -9.2411      2.00000
     42      -9.1798      2.00000
     43      -9.0583      2.00000
     44      -9.0237      2.00000
     45      -8.6179      2.00000
     46      -8.6067      2.00000
     47      -8.5818      2.00000
     48      -8.5744      2.00000
     49      -8.4769      2.00000
     50      -8.4188      2.00000
     51      -8.3007      2.00000
     52      -8.2596      2.00000
     53      -8.2455      2.00000
     54      -8.1882      2.00000
     55      -8.1107      2.00000
     56      -7.9632      2.00000
     57      -7.5916      2.00000
     58      -7.5285      2.00000
     59      -7.4508      2.00000
     60      -7.4193      2.00000
     61      -7.4188      2.00000
     62      -7.3929      2.00000
     63      -7.3859      2.00000
     64      -7.3525      2.00000
     65      -7.1447      2.00000
     66      -7.1296      2.00000
     67      -7.0766      2.00000
     68      -7.0579      2.00000
     69      -6.7825      2.00000
     70      -6.7333      2.00000
     71      -6.6830      2.00000
     72      -6.6392      2.00000
     73      -6.5882      2.00000
     74      -6.5624      2.00000
     75      -6.4202      2.00000
     76      -6.3957      2.00000
     77      -6.3011      2.00000
     78      -6.2486      2.00000
     79      -6.2142      2.00000
     80      -6.1396      2.00000
     81      -5.9844      2.00000
     82      -5.8481      2.00000
     83      -5.8410      2.00000
     84      -5.7288      2.00000
     85      -5.6902      2.00000
     86      -5.6140      2.00000
     87      -5.5830      2.00000
     88      -5.5581      2.00000
     89      -5.5076      2.00000
     90      -5.4919      2.00000
     91      -5.4303      2.00000
     92      -5.4148      2.00000
     93      -5.1980      2.00000
     94      -5.1585      2.00000
     95      -5.1477      2.00000
     96      -5.0731      2.00000
     97      -4.8649      2.00000
     98      -4.8116      2.00000
     99      -4.7855      2.00000
    100      -4.6900      2.00000
    101      -4.6789      2.00000
    102      -4.6266      2.00000
    103      -4.6248      2.00000
    104      -4.5690      2.00000
    105      -4.5652      2.00000
    106      -4.5117      2.00000
    107      -4.4951      2.00000
    108      -4.4377      2.00000
    109      -4.2523      2.00000
    110      -4.2273      2.00000
    111      -4.1598      2.00000
    112      -4.1428      2.00000
    113      -4.1032      2.00000
    114      -4.0471      2.00000
    115      -4.0225      2.00000
    116      -3.9790      2.00000
    117      -3.6297      2.00000
    118      -3.2898      2.00000
    119      -3.2729      2.00000
    120      -3.1043      2.00000
    121      -2.6439      2.00000
    122      -2.6429      2.00000
    123      -2.5912      2.00000
    124      -2.5399      2.00000
    125      -2.4790      2.00000
    126      -2.4327      2.00000
    127      -2.3991      2.00000
    128      -2.3971      2.00000
    129      -2.3086      2.00000
    130      -2.2692      2.00000
    131      -2.2410      2.00000
    132      -2.2008      2.00000
    133      -2.1940      2.00000
    134      -2.1659      2.00000
    135      -2.1420      2.00000
    136      -2.1205      2.00000
    137      -2.0787      2.00000
    138      -2.0127      2.00000
    139      -1.9746      2.00000
    140      -1.8612      2.00000
    141      -1.8528      2.00000
    142      -1.7284      2.00000
    143      -1.6668      2.00000
    144      -1.6566      2.00000
    145      -1.3629      2.00000
    146      -1.2955      2.00000
    147      -1.2858      2.00000
    148      -1.2725      2.00000
    149      -1.1869      2.00000
    150      -1.1793      2.00000
    151      -1.0914      2.00000
    152      -1.0371      2.00001
    153      -0.9943      2.00010
    154      -0.9073      2.00682
    155      -0.8495      2.04042
    156      -0.8215      2.06483
    157       3.6018      0.00000
    158       3.6728      0.00000
    159       3.7481      0.00000
    160       3.8130      0.00000
    161       3.8518      0.00000
    162       3.8714      0.00000
    163       3.9514      0.00000
    164       3.9853      0.00000
    165       4.0890      0.00000
    166       4.1530      0.00000
    167       4.2216      0.00000
    168       4.3339      0.00000
    169       4.8251      0.00000
    170       5.2813      0.00000
    171       5.2881      0.00000
    172       5.6606      0.00000
    173       6.0422      0.00000
    174       6.0860      0.00000
    175       6.2506      0.00000
    176       6.2948      0.00000
    177       6.5918      0.00000
    178       6.6080      0.00000
    179       6.7482      0.00000
    180       6.8523      0.00000
    181       6.9344      0.00000
    182       7.0534      0.00000
    183       7.1247      0.00000
    184       7.2980      0.00000
    185       7.4355      0.00000
    186       7.5880      0.00000
    187       7.6352      0.00000
    188       7.8741      0.00000
    189       7.9551      0.00000
    190       8.0052      0.00000
    191       8.1604      0.00000
    192       8.1951      0.00000
    193       8.3436      0.00000
    194       8.4177      0.00000
    195       8.4581      0.00000
    196       8.5333      0.00000
    197       8.6273      0.00000
    198       8.7007      0.00000
    199       8.7864      0.00000
    200       8.9113      0.00000
    201       9.0063      0.00000
    202       9.1258      0.00000
    203       9.1618      0.00000
    204       9.2275      0.00000
    205       9.2450      0.00000
    206       9.2904      0.00000
    207       9.3276      0.00000
    208       9.5421      0.00000
    209       9.6577      0.00000
    210       9.7058      0.00000
    211       9.9600      0.00000
    212      10.0270      0.00000
    213      10.0726      0.00000
    214      10.1020      0.00000
    215      10.1405      0.00000
    216      10.1539      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0204      2.00000
      2     -21.9924      2.00000
      3     -21.9706      2.00000
      4     -21.9495      2.00000
      5     -21.8862      2.00000
      6     -21.8760      2.00000
      7     -21.8476      2.00000
      8     -21.8365      2.00000
      9     -21.8124      2.00000
     10     -21.8069      2.00000
     11     -21.7739      2.00000
     12     -21.7654      2.00000
     13     -20.0706      2.00000
     14     -20.0695      2.00000
     15     -19.9979      2.00000
     16     -19.9961      2.00000
     17     -19.7803      2.00000
     18     -19.7470      2.00000
     19     -19.7038      2.00000
     20     -19.6782      2.00000
     21     -19.6104      2.00000
     22     -19.5954      2.00000
     23     -19.5507      2.00000
     24     -19.5417      2.00000
     25     -19.5074      2.00000
     26     -19.5019      2.00000
     27     -19.4655      2.00000
     28     -19.4603      2.00000
     29     -14.4824      2.00000
     30     -14.4805      2.00000
     31     -14.4485      2.00000
     32     -14.4466      2.00000
     33      -9.8350      2.00000
     34      -9.8082      2.00000
     35      -9.7534      2.00000
     36      -9.7160      2.00000
     37      -9.6407      2.00000
     38      -9.6232      2.00000
     39      -9.5870      2.00000
     40      -9.5572      2.00000
     41      -9.3861      2.00000
     42      -9.2979      2.00000
     43      -9.2667      2.00000
     44      -9.2195      2.00000
     45      -8.7198      2.00000
     46      -8.7068      2.00000
     47      -8.5827      2.00000
     48      -8.5753      2.00000
     49      -8.4097      2.00000
     50      -8.3622      2.00000
     51      -8.3034      2.00000
     52      -8.2763      2.00000
     53      -8.2121      2.00000
     54      -8.1338      2.00000
     55      -8.1127      2.00000
     56      -7.9863      2.00000
     57      -7.5401      2.00000
     58      -7.5174      2.00000
     59      -7.4950      2.00000
     60      -7.4700      2.00000
     61      -7.3982      2.00000
     62      -7.3764      2.00000
     63      -7.3603      2.00000
     64      -7.3450      2.00000
     65      -7.1002      2.00000
     66      -7.0927      2.00000
     67      -7.0713      2.00000
     68      -7.0462      2.00000
     69      -6.7526      2.00000
     70      -6.6924      2.00000
     71      -6.6735      2.00000
     72      -6.6466      2.00000
     73      -6.5768      2.00000
     74      -6.5523      2.00000
     75      -6.4747      2.00000
     76      -6.4300      2.00000
     77      -6.3180      2.00000
     78      -6.3129      2.00000
     79      -6.2439      2.00000
     80      -6.2025      2.00000
     81      -5.9885      2.00000
     82      -5.9277      2.00000
     83      -5.8112      2.00000
     84      -5.7778      2.00000
     85      -5.6412      2.00000
     86      -5.6092      2.00000
     87      -5.5752      2.00000
     88      -5.5392      2.00000
     89      -5.5041      2.00000
     90      -5.4839      2.00000
     91      -5.4188      2.00000
     92      -5.3622      2.00000
     93      -5.2209      2.00000
     94      -5.1667      2.00000
     95      -5.1210      2.00000
     96      -5.1012      2.00000
     97      -4.8878      2.00000
     98      -4.8306      2.00000
     99      -4.7758      2.00000
    100      -4.7391      2.00000
    101      -4.6975      2.00000
    102      -4.6689      2.00000
    103      -4.6252      2.00000
    104      -4.6129      2.00000
    105      -4.5833      2.00000
    106      -4.5137      2.00000
    107      -4.4630      2.00000
    108      -4.4265      2.00000
    109      -4.2662      2.00000
    110      -4.2486      2.00000
    111      -4.2416      2.00000
    112      -4.2161      2.00000
    113      -4.1143      2.00000
    114      -4.0417      2.00000
    115      -4.0109      2.00000
    116      -3.8823      2.00000
    117      -3.3333      2.00000
    118      -3.1325      2.00000
    119      -2.9369      2.00000
    120      -2.8784      2.00000
    121      -2.8051      2.00000
    122      -2.7646      2.00000
    123      -2.6192      2.00000
    124      -2.5372      2.00000
    125      -2.4782      2.00000
    126      -2.4230      2.00000
    127      -2.3661      2.00000
    128      -2.3341      2.00000
    129      -2.2961      2.00000
    130      -2.2730      2.00000
    131      -2.2431      2.00000
    132      -2.2140      2.00000
    133      -2.1754      2.00000
    134      -2.1118      2.00000
    135      -2.0787      2.00000
    136      -2.0491      2.00000
    137      -2.0142      2.00000
    138      -1.9910      2.00000
    139      -1.9592      2.00000
    140      -1.9278      2.00000
    141      -1.8619      2.00000
    142      -1.8016      2.00000
    143      -1.7537      2.00000
    144      -1.7384      2.00000
    145      -1.4839      2.00000
    146      -1.4474      2.00000
    147      -1.3476      2.00000
    148      -1.2877      2.00000
    149      -1.2314      2.00000
    150      -1.1710      2.00000
    151      -1.1370      2.00000
    152      -1.1034      2.00000
    153      -0.9543      2.00086
    154      -0.8912      2.01226
    155      -0.8316      2.05683
    156      -0.7741      2.02550
    157       3.5954      0.00000
    158       3.6401      0.00000
    159       3.7014      0.00000
    160       3.7619      0.00000
    161       3.8244      0.00000
    162       3.8760      0.00000
    163       3.9031      0.00000
    164       3.9512      0.00000
    165       4.1311      0.00000
    166       4.2092      0.00000
    167       4.2680      0.00000
    168       4.3304      0.00000
    169       5.0700      0.00000
    170       5.4323      0.00000
    171       5.4955      0.00000
    172       5.7133      0.00000
    173       5.8519      0.00000
    174       5.9841      0.00000
    175       6.0483      0.00000
    176       6.1810      0.00000
    177       6.3530      0.00000
    178       6.3825      0.00000
    179       6.4674      0.00000
    180       6.5894      0.00000
    181       7.0506      0.00000
    182       7.1062      0.00000
    183       7.2736      0.00000
    184       7.3395      0.00000
    185       7.6687      0.00000
    186       7.7651      0.00000
    187       7.8509      0.00000
    188       7.9478      0.00000
    189       8.0391      0.00000
    190       8.0677      0.00000
    191       8.1367      0.00000
    192       8.2259      0.00000
    193       8.3359      0.00000
    194       8.3662      0.00000
    195       8.4293      0.00000
    196       8.4778      0.00000
    197       8.6124      0.00000
    198       8.6615      0.00000
    199       8.8302      0.00000
    200       8.9431      0.00000
    201       9.0588      0.00000
    202       9.1158      0.00000
    203       9.1676      0.00000
    204       9.2737      0.00000
    205       9.3117      0.00000
    206       9.4034      0.00000
    207       9.5140      0.00000
    208       9.5678      0.00000
    209       9.6618      0.00000
    210       9.7433      0.00000
    211       9.8176      0.00000
    212       9.8981      0.00000
    213       9.9873      0.00000
    214      10.0324      0.00000
    215      10.1079      0.00000
    216      10.1555      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.510  -0.016  -0.071  11.624   0.022   0.094
  0.037  -0.046  -0.016  -9.408  -0.029   0.022  11.487   0.040
  0.031  -0.039  -0.071  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.624   0.022   0.094 -14.096  -0.028  -0.127
 -0.046   0.059   0.022  11.487   0.040  -0.028 -13.914  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.127  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.764   0.471  -0.420  -0.138  -0.161  -0.185  -0.061  -0.069
  0.471   0.155  -0.366  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.420  -0.366   2.463   0.164   0.184   0.433   0.058   0.121
 -0.138  -0.127   0.164   2.025  -0.017   0.058   0.216   0.028
 -0.161  -0.124   0.184  -0.017   2.199   0.121   0.028   0.255
 -0.185  -0.096   0.433   0.058   0.121   0.094   0.018   0.034
 -0.061  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.255   0.034   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.571   3.562   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.571   3.562   0.000   5.133
  4        1.572   3.561   0.000   5.134
  5        1.570   3.557   0.000   5.127
  6        1.570   3.553   0.000   5.123
  7        1.570   3.558   0.000   5.128
  8        1.570   3.553   0.000   5.123
  9        1.572   3.565   0.000   5.137
 10        1.571   3.559   0.000   5.130
 11        1.572   3.565   0.000   5.137
 12        1.571   3.559   0.000   5.130
 13        1.570   3.558   0.000   5.128
 14        1.571   3.559   0.000   5.130
 15        1.570   3.558   0.000   5.128
 16        1.571   3.559   0.000   5.129
 17        1.570   3.563   0.000   5.133
 18        1.570   3.560   0.000   5.129
 19        1.570   3.564   0.000   5.134
 20        1.570   3.560   0.000   5.129
 21        1.570   3.565   0.000   5.136
 22        1.570   3.560   0.000   5.130
 23        1.570   3.565   0.000   5.135
 24        1.570   3.560   0.000   5.130
 25        0.875   1.708   0.000   2.583
 26        0.874   1.704   0.000   2.578
 27        0.875   1.708   0.000   2.583
 28        0.874   1.704   0.000   2.578
 29        0.875   1.710   0.000   2.584
 30        0.873   1.705   0.000   2.578
 31        0.875   1.709   0.000   2.584
 32        0.873   1.705   0.000   2.578
 33        0.875   1.706   0.000   2.581
 34        0.873   1.699   0.000   2.572
 35        0.874   1.706   0.000   2.581
 36        0.873   1.699   0.000   2.572
 37        0.631   0.045   0.000   0.676
 38        0.627   0.044   0.000   0.671
 39        0.631   0.045   0.000   0.676
 40        0.627   0.044   0.000   0.670
 41        0.631   0.045   0.000   0.675
 42        0.626   0.044   0.000   0.670
 43        0.631   0.045   0.000   0.675
 44        0.626   0.044   0.000   0.670
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.574   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.655
 51        0.574   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.655
 53        0.584   0.083   0.000   0.666
 54        0.582   0.082   0.000   0.664
 55        0.584   0.083   0.000   0.666
 56        0.582   0.082   0.000   0.664
 57        0.580   0.078   0.000   0.658
 58        0.587   0.081   0.000   0.669
 59        0.580   0.078   0.000   0.658
 60        0.587   0.081   0.000   0.669
 61        0.621   0.082   0.000   0.703
 62        0.620   0.081   0.000   0.702
 63        0.621   0.082   0.000   0.703
 64        0.620   0.081   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.084   0.000   0.701
 67        0.617   0.083   0.000   0.700
 68        0.617   0.084   0.000   0.701
 69        1.216   2.757   0.000   3.974
 70        1.216   2.756   0.000   3.972
 71        1.217   2.757   0.000   3.974
 72        1.216   2.756   0.000   3.972
 73        1.232   2.650   0.000   3.882
 74        1.232   2.646   0.000   3.877
 75        1.232   2.651   0.000   3.883
 76        1.231   2.645   0.000   3.877
 77        0.378   0.393   9.916  10.687
 78        0.378   0.392   9.915  10.686
 79        0.378   0.393   9.916  10.687
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.264  39.663 249.870

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    2.51: real time    2.51
    STRESS:  cpu time    5.10: real time    5.11
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.78943 -2965.35372 -3819.05447     0.00001    -0.00012     3.00557
  Hartree  3196.48944  3660.96495  3275.05447    -0.00000    -0.00002     1.62691
  E(xc)   -1437.39922 -1435.00021 -1436.87601     0.00000     0.00034     0.01417
  Local   -3195.09506 -4499.73244 -3309.49376    -0.00000     0.00007    -4.61876
  n-local  -948.36364  -979.41359  -965.26170     0.00010     0.01285     0.12082
  augment   313.69171   319.29861   317.86525     0.00001     0.00002    -0.03328
  Kinetic  5261.16705  5254.23642  5293.36990    -0.00085    -0.04229    -2.62714
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89460     0.19376     0.79743     0.00000     0.00000    -2.51172
  in kB       1.87569     0.40625     1.67197     0.00000     0.00000    -5.26631
  external pressure =        1.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000 -0.000859828
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.085880977  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.451118999     0.114646971  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.902E+02 -.115E+03   -.886E+02 0.130E+03 0.130E+03   -.119E+02 -.396E+02 -.145E+02   -.386E-03 -.907E-03 0.872E-03
   -.100E+03 0.917E+02 -.113E+03   0.880E+02 -.132E+03 0.128E+03   0.119E+02 0.399E+02 -.145E+02   -.416E-03 -.896E-03 -.897E-03
   0.100E+03 0.902E+02 -.115E+03   -.886E+02 -.130E+03 0.130E+03   -.119E+02 0.396E+02 -.145E+02   -.602E-03 -.693E-03 0.877E-03
   -.100E+03 -.917E+02 -.113E+03   0.880E+02 0.132E+03 0.128E+03   0.119E+02 -.399E+02 -.145E+02   -.617E-03 -.603E-03 -.873E-03
   0.841E+02 -.979E+02 -.105E+03   -.123E+03 0.903E+02 0.116E+03   0.393E+02 0.761E+01 -.117E+02   0.139E-03 0.591E-03 0.154E-02
   -.827E+02 0.993E+02 -.106E+03   0.122E+03 -.921E+02 0.117E+03   -.391E+02 -.729E+01 -.117E+02   0.380E-04 0.574E-03 -.157E-02
   0.841E+02 0.979E+02 -.105E+03   -.123E+03 -.903E+02 0.116E+03   0.393E+02 -.761E+01 -.117E+02   -.143E-02 0.276E-03 -.648E-03
   -.827E+02 -.993E+02 -.106E+03   0.122E+03 0.921E+02 0.117E+03   -.391E+02 0.729E+01 -.117E+02   -.138E-02 0.340E-03 0.658E-03
   -.765E+02 -.879E+02 0.125E+03   0.113E+03 0.756E+02 -.145E+03   -.365E+02 0.123E+02 0.195E+02   0.370E-03 -.915E-03 0.251E-02
   0.750E+02 0.899E+02 0.126E+03   -.111E+03 -.781E+02 -.145E+03   0.362E+02 -.118E+02 0.194E+02   0.201E-03 -.886E-03 -.259E-02
   -.765E+02 0.879E+02 0.125E+03   0.113E+03 -.756E+02 -.145E+03   -.365E+02 -.123E+02 0.195E+02   0.105E-02 -.765E-03 0.177E-02
   0.750E+02 -.899E+02 0.126E+03   -.111E+03 0.781E+02 -.145E+03   0.362E+02 0.118E+02 0.194E+02   0.943E-03 -.832E-03 -.179E-02
   -.645E+02 -.741E+02 0.128E+03   0.476E+02 0.107E+03 -.147E+03   0.169E+02 -.325E+02 0.194E+02   0.852E-03 -.683E-03 0.283E-02
   0.638E+02 0.764E+02 0.127E+03   -.467E+02 -.109E+03 -.147E+03   -.170E+02 0.329E+02 0.194E+02   0.900E-03 -.808E-03 -.290E-02
   -.645E+02 0.741E+02 0.128E+03   0.476E+02 -.107E+03 -.147E+03   0.169E+02 0.325E+02 0.194E+02   0.275E-03 0.154E-02 0.204E-02
   0.638E+02 -.764E+02 0.127E+03   -.467E+02 0.109E+03 -.147E+03   -.170E+02 -.329E+02 0.194E+02   0.359E-03 0.159E-02 -.208E-02
   -.812E+02 -.160E+03 -.332E+01   0.903E+02 0.183E+03 -.304E+02   -.910E+01 -.229E+02 0.336E+02   -.284E-03 0.413E-03 -.103E-02
   0.827E+02 0.160E+03 -.637E+01   -.922E+02 -.182E+03 -.270E+02   0.952E+01 0.227E+02 0.334E+02   -.204E-03 0.402E-03 0.996E-03
   -.812E+02 0.160E+03 -.332E+01   0.903E+02 -.183E+03 -.304E+02   -.910E+01 0.229E+02 0.336E+02   -.694E-03 0.849E-03 0.129E-02
   0.827E+02 -.160E+03 -.637E+01   -.922E+02 0.182E+03 -.270E+02   0.952E+01 -.227E+02 0.334E+02   -.745E-03 0.818E-03 -.130E-02
   0.920E+01 -.162E+03 0.357E+01   -.189E+02 0.186E+03 0.305E+02   0.963E+01 -.246E+02 -.339E+02   0.433E-03 -.154E-03 -.394E-02
   -.107E+02 0.160E+03 0.472E+01   0.207E+02 -.184E+03 0.289E+02   -.100E+02 0.244E+02 -.338E+02   0.502E-03 -.190E-03 0.404E-02
   0.920E+01 0.162E+03 0.357E+01   -.189E+02 -.186E+03 0.305E+02   0.963E+01 0.246E+02 -.339E+02   0.323E-03 -.160E-03 -.163E-02
   -.107E+02 -.160E+03 0.472E+01   0.207E+02 0.184E+03 0.289E+02   -.100E+02 -.244E+02 -.338E+02   0.288E-03 -.203E-03 0.171E-02
   -.590E+02 0.807E+02 0.409E+02   0.635E+02 -.856E+02 -.449E+02   -.440E+01 0.493E+01 0.397E+01   -.192E-03 -.480E-03 0.759E-03
   0.585E+02 -.815E+02 0.411E+02   -.629E+02 0.865E+02 -.451E+02   0.438E+01 -.494E+01 0.394E+01   -.234E-03 -.496E-03 -.768E-03
   -.590E+02 -.807E+02 0.409E+02   0.635E+02 0.856E+02 -.449E+02   -.440E+01 -.493E+01 0.397E+01   -.326E-03 -.185E-03 0.943E-03
   0.585E+02 0.815E+02 0.411E+02   -.629E+02 -.865E+02 -.451E+02   0.438E+01 0.494E+01 0.394E+01   -.331E-03 -.139E-03 -.939E-03
   0.428E+02 0.378E+02 -.922E+02   -.460E+02 -.411E+02 0.986E+02   0.301E+01 0.341E+01 -.639E+01   0.496E-03 0.221E-04 0.106E-02
   -.421E+02 -.397E+02 -.920E+02   0.450E+02 0.433E+02 0.984E+02   -.300E+01 -.345E+01 -.634E+01   0.485E-03 0.843E-05 -.107E-02
   0.428E+02 -.378E+02 -.922E+02   -.460E+02 0.411E+02 0.986E+02   0.301E+01 -.341E+01 -.639E+01   0.434E-03 0.699E-03 0.135E-02
   -.421E+02 0.397E+02 -.920E+02   0.450E+02 -.433E+02 0.984E+02   -.300E+01 0.345E+01 -.634E+01   0.442E-03 0.677E-03 -.135E-02
   -.272E+02 0.111E+03 -.406E+01   0.275E+02 -.119E+03 0.388E+01   -.289E+00 0.776E+01 0.153E+00   0.105E-03 0.333E-03 -.241E-02
   0.269E+02 -.110E+03 -.529E+01   -.272E+02 0.117E+03 0.517E+01   0.289E+00 -.778E+01 0.149E+00   0.172E-03 0.301E-03 0.247E-02
   -.272E+02 -.111E+03 -.406E+01   0.275E+02 0.119E+03 0.388E+01   -.289E+00 -.776E+01 0.153E+00   -.292E-03 0.993E-04 0.714E-03
   0.269E+02 0.110E+03 -.529E+01   -.272E+02 -.117E+03 0.517E+01   0.289E+00 0.778E+01 0.149E+00   -.327E-03 0.116E-03 -.655E-03
   -.327E+02 0.363E+02 0.225E+02   0.359E+02 -.400E+02 -.255E+02   -.316E+01 0.375E+01 0.295E+01   0.532E-04 -.161E-04 0.313E-03
   0.326E+02 -.358E+02 0.224E+02   -.357E+02 0.395E+02 -.253E+02   0.315E+01 -.368E+01 0.290E+01   0.501E-04 -.214E-04 -.311E-03
   -.327E+02 -.363E+02 0.225E+02   0.359E+02 0.400E+02 -.255E+02   -.316E+01 -.375E+01 0.295E+01   0.420E-04 0.916E-04 0.426E-03
   0.326E+02 0.358E+02 0.224E+02   -.357E+02 -.395E+02 -.253E+02   0.315E+01 0.368E+01 0.290E+01   0.426E-04 0.906E-04 -.428E-03
   0.199E+02 0.208E+02 -.460E+02   -.222E+02 -.233E+02 0.508E+02   0.220E+01 0.250E+01 -.471E+01   0.168E-03 -.103E-06 0.990E-04
   -.203E+02 -.207E+02 -.456E+02   0.225E+02 0.231E+02 0.501E+02   -.224E+01 -.244E+01 -.462E+01   0.168E-03 0.889E-05 -.872E-04
   0.199E+02 -.208E+02 -.460E+02   -.222E+02 0.233E+02 0.508E+02   0.220E+01 -.250E+01 -.471E+01   -.132E-03 0.358E-04 0.174E-03
   -.203E+02 0.207E+02 -.456E+02   0.225E+02 -.231E+02 0.501E+02   -.224E+01 0.244E+01 -.462E+01   -.126E-03 0.256E-04 -.176E-03
   -.707E+01 0.548E+02 -.646E+00   0.738E+01 -.605E+02 0.547E+00   -.312E+00 0.569E+01 0.939E-01   -.535E-04 0.169E-03 -.502E-03
   0.711E+01 -.547E+02 -.842E+00   -.742E+01 0.604E+02 0.746E+00   0.312E+00 -.569E+01 0.953E-01   -.441E-04 0.176E-03 0.509E-03
   -.707E+01 -.548E+02 -.646E+00   0.738E+01 0.605E+02 0.547E+00   -.312E+00 -.569E+01 0.939E-01   0.478E-04 -.138E-03 -.246E-03
   0.711E+01 0.547E+02 -.843E+00   -.742E+01 -.604E+02 0.746E+00   0.312E+00 0.569E+01 0.953E-01   0.451E-04 -.142E-03 0.251E-03
   -.115E+02 -.279E+02 0.235E+02   0.121E+02 0.338E+02 -.260E+02   -.488E+00 -.594E+01 0.258E+01   -.476E-04 -.188E-03 -.104E-04
   0.119E+02 0.277E+02 0.233E+02   -.124E+02 -.337E+02 -.259E+02   0.531E+00 0.592E+01 0.257E+01   -.559E-04 -.181E-03 0.122E-04
   -.115E+02 0.279E+02 0.235E+02   0.121E+02 -.338E+02 -.260E+02   -.488E+00 0.594E+01 0.258E+01   -.867E-05 -.707E-04 -.335E-03
   0.119E+02 -.277E+02 0.233E+02   -.124E+02 0.337E+02 -.259E+02   0.531E+00 -.592E+01 0.257E+01   0.121E-05 -.818E-04 0.335E-03
   0.399E+01 0.244E+02 0.304E+02   -.327E+01 -.290E+02 -.353E+02   -.686E+00 0.466E+01 0.480E+01   0.366E-04 -.203E-03 -.198E-03
   -.322E+01 -.243E+02 0.305E+02   0.248E+01 0.289E+02 -.352E+02   0.768E+00 -.463E+01 0.478E+01   0.324E-04 -.206E-03 0.196E-03
   0.399E+01 -.244E+02 0.304E+02   -.327E+01 0.290E+02 -.353E+02   -.686E+00 -.466E+01 0.480E+01   -.119E-03 -.215E-03 -.181E-03
   -.322E+01 0.243E+02 0.305E+02   0.248E+01 -.289E+02 -.352E+02   0.768E+00 0.463E+01 0.478E+01   -.112E-03 -.208E-03 0.188E-03
   -.388E+02 0.731E+00 -.190E+02   0.434E+02 -.169E+01 0.234E+02   -.468E+01 0.978E+00 -.450E+01   -.390E-04 0.406E-04 -.426E-03
   0.390E+02 -.872E+00 -.191E+02   -.438E+02 0.189E+01 0.238E+02   0.476E+01 -.101E+01 -.464E+01   -.468E-04 0.378E-04 0.425E-03
   -.388E+02 -.731E+00 -.190E+02   0.434E+02 0.169E+01 0.234E+02   -.468E+01 -.978E+00 -.450E+01   -.467E-04 -.112E-03 -.421E-03
   0.390E+02 0.872E+00 -.191E+02   -.438E+02 -.189E+01 0.238E+02   0.476E+01 0.101E+01 -.464E+01   -.382E-04 -.116E-03 0.422E-03
   0.218E+02 -.367E+02 -.287E+02   -.226E+02 0.428E+02 0.322E+02   0.803E+00 -.616E+01 -.347E+01   0.110E-03 0.209E-03 -.429E-03
   -.221E+02 0.365E+02 -.286E+02   0.230E+02 -.427E+02 0.320E+02   -.861E+00 0.614E+01 -.346E+01   0.108E-03 0.213E-03 0.435E-03
   0.218E+02 0.367E+02 -.287E+02   -.226E+02 -.428E+02 0.322E+02   0.803E+00 0.616E+01 -.347E+01   -.557E-04 0.157E-03 -.643E-03
   -.221E+02 -.365E+02 -.286E+02   0.230E+02 0.427E+02 0.320E+02   -.861E+00 -.614E+01 -.346E+01   -.581E-04 0.157E-03 0.644E-03
   0.153E+02 0.324E+02 -.307E+02   -.149E+02 -.376E+02 0.353E+02   -.475E+00 0.527E+01 -.466E+01   0.162E-04 0.218E-03 -.592E-03
   -.161E+02 -.322E+02 -.304E+02   0.156E+02 0.374E+02 0.351E+02   0.394E+00 -.529E+01 -.468E+01   0.156E-04 0.226E-03 0.595E-03
   0.153E+02 -.324E+02 -.307E+02   -.149E+02 0.376E+02 0.353E+02   -.475E+00 -.527E+01 -.466E+01   -.206E-04 -.128E-04 -.592E-03
   -.161E+02 0.322E+02 -.304E+02   0.156E+02 -.374E+02 0.351E+02   0.394E+00 0.529E+01 -.468E+01   -.206E-04 -.762E-05 0.594E-03
   -.522E+02 0.249E+00 0.458E+02   0.574E+02 0.187E+00 -.487E+02   -.507E+01 -.447E+00 0.295E+01   0.186E-03 -.793E-03 -.115E-02
   0.500E+02 -.446E+00 0.469E+02   -.547E+02 -.396E-01 -.499E+02   0.482E+01 0.485E+00 0.292E+01   0.160E-03 -.796E-03 0.114E-02
   -.522E+02 -.249E+00 0.458E+02   0.574E+02 -.187E+00 -.487E+02   -.507E+01 0.447E+00 0.295E+01   -.802E-05 -.106E-02 -.103E-02
   0.500E+02 0.446E+00 0.469E+02   -.547E+02 0.396E-01 -.499E+02   0.482E+01 -.485E+00 0.292E+01   0.348E-04 -.108E-02 0.104E-02
   0.141E+03 0.204E+02 0.358E+01   -.169E+03 -.255E+02 -.190E+02   0.277E+02 0.499E+01 0.155E+02   0.699E-04 0.903E-03 -.263E-02
   -.139E+03 -.198E+02 0.448E+01   0.166E+03 0.247E+02 -.202E+02   -.274E+02 -.495E+01 0.156E+02   0.558E-04 0.956E-03 0.263E-02
   0.141E+03 -.204E+02 0.358E+01   -.169E+03 0.255E+02 -.190E+02   0.277E+02 -.499E+01 0.155E+02   -.137E-03 0.567E-03 -.248E-02
   -.139E+03 0.198E+02 0.448E+01   0.166E+03 -.247E+02 -.202E+02   -.274E+02 0.495E+01 0.156E+02   -.135E-03 0.588E-03 0.248E-02
   -.307E+02 0.580E+01 -.336E+00   0.301E+02 -.593E+01 0.220E+00   0.627E+00 0.134E+00 0.103E+00   -.163E-02 0.653E-04 0.280E-02
   0.312E+02 -.530E+01 -.189E+01   -.306E+02 0.546E+01 0.177E+01   -.656E+00 -.156E+00 0.127E+00   -.157E-02 0.832E-04 -.289E-02
   -.307E+02 -.580E+01 -.336E+00   0.301E+02 0.593E+01 0.220E+00   0.627E+00 -.134E+00 0.103E+00   0.109E-02 -.449E-03 0.380E-02
   0.312E+02 0.530E+01 -.189E+01   -.306E+02 -.546E+01 0.177E+01   -.656E+00 0.156E+00 0.127E+00   0.108E-02 -.406E-03 -.387E-02
 -----------------------------------------------------------------------------------------------
   -.396E-01 -.361E-03 -.869E+02   0.234E-12 0.311E-12 0.377E-12   0.317E-01 0.000E+00 0.868E+02   -.541E-03 -.183E-02 -.150E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.88633      3.24044      2.05292        -0.032394     -0.025558      0.007384
      5.91007      4.41008      7.77832        -0.015329     -0.026723     -0.002338
      7.24767      0.58482      2.05292        -0.032394      0.025558      0.007384
      1.54874      7.06570      7.77832        -0.015329      0.026723     -0.002338
      1.19376      1.78907      2.03720        -0.104970      0.005373      0.032301
      7.60241      5.86146      7.76259        -0.099149     -0.007431     -0.026371
      5.55510      2.03619      2.03720        -0.104970     -0.005373      0.032301
      3.24107      5.61433      7.76259        -0.099149      0.007431     -0.026371
      3.89109      5.58035      0.47905         0.132139     -0.037788     -0.075925
      4.88171      2.07017      6.20445         0.132060     -0.038825      0.071079
      8.25243      5.89543      0.47905         0.132139      0.037788     -0.075925
      0.52037      1.75509      6.20445         0.132060      0.038825      0.071079
      2.20254      7.04183      0.44383         0.039817     -0.060913      0.028734
      6.56973      0.60869      6.16923         0.033452     -0.060638     -0.030661
      6.56388      4.43396      0.44383         0.039817      0.060913      0.028734
      2.20840      3.21657      6.16923         0.033452      0.060638     -0.030661
      4.98239      4.93485      3.06032         0.010598      0.025852     -0.108536
      3.82913      2.71567      8.78572         0.008765      0.035359      0.098605
      0.62105      6.54093      3.06032         0.010598     -0.025852     -0.108536
      8.19047      1.10959      8.78572         0.008765     -0.035359      0.098605
      4.43915      4.87738      5.22096        -0.021739      0.045526      0.125872
      4.40478      2.77314     10.94636        -0.023627      0.058406     -0.122547
      0.07782      6.59841      5.22096        -0.021739     -0.045526      0.125872
      8.76611      1.05212     10.94636        -0.023627     -0.058406     -0.122547
      2.38549      2.12406      1.73943         0.082522      0.042872     -0.012725
      6.40622      5.52646      7.46483         0.052062      0.074862     -0.015301
      6.74683      1.70120      1.73943         0.082522     -0.042872     -0.012725
      2.04488      5.94933      7.46483         0.052062     -0.074862     -0.015301
      2.81882      6.04831      0.95156        -0.119335      0.095864      0.005753
      5.96107      1.60222      6.67695        -0.105535      0.109715      0.022246
      7.18015      5.42748      0.95156        -0.119335     -0.095864      0.005753
      1.59974      2.22304      6.67695        -0.105535     -0.109715      0.022246
      4.73820      4.30298      4.13649         0.009198     -0.062019     -0.020451
      4.08946      3.34754      9.86189         0.011160     -0.092104      0.030480
      0.37687      7.17281      4.13649         0.009198      0.062019     -0.020451
      8.45079      0.47772      9.86189         0.011160      0.092104      0.030480
      2.99710      1.39735      1.17067         0.058041     -0.031940     -0.035696
      5.78607      6.25318      6.89606         0.059664     -0.035795      0.037336
      7.35844      2.42791      1.17067         0.058041      0.031940     -0.035696
      1.42473      5.22261      6.89606         0.059664      0.035795      0.037336
      2.39117      5.57205      1.85315        -0.059572     -0.009848      0.065004
      6.40224      2.07847      7.57855        -0.060256     -0.012083     -0.065287
      6.75251      5.90374      1.85315        -0.059572      0.009848      0.065004
      2.04090      1.74679      7.57855        -0.060256      0.012083     -0.065287
      4.79355      3.19589      4.11436         0.000464     -0.003824     -0.003378
      4.03378      4.45464      9.83976         0.000838     -0.005831      0.000974
      0.43221      0.62937      4.11436         0.000464      0.003824     -0.003378
      8.39512      7.02115      9.83976         0.000838      0.005831      0.000974
      0.74206      4.85159      3.46300         0.023896      0.003330     -0.009019
      8.07549      2.79893      9.18840         0.025196     -0.001572      0.011756
      5.10340      6.62420      3.46300         0.023896     -0.003330     -0.009019
      3.71416      1.02633      9.18840         0.025196      0.001572      0.011756
      0.76465      3.15247      3.13074         0.031102      0.005185     -0.002634
      8.04792      4.49805      8.85614         0.036567     -0.010320      0.018718
      5.12599      0.67279      3.13074         0.031102     -0.005185     -0.002634
      3.68659      6.97773      8.85614         0.036567      0.010320      0.018718
      1.42027      3.72703      4.60455        -0.084169      0.016799     -0.096799
      7.41441      3.92350     10.32994        -0.080129      0.011870      0.085145
      5.78161      0.09823      4.60455        -0.084169     -0.016799     -0.096799
      3.05307      7.55229     10.32994        -0.080129     -0.011870      0.085145
      7.98766      4.68042      4.99747        -0.029459      0.001154      0.023956
      0.85291      2.97011     10.72287        -0.036606      0.008955     -0.027033
      3.62633      6.79537      4.99747        -0.029459     -0.001154      0.023956
      5.21425      0.85515     10.72287        -0.036606     -0.008955     -0.027033
      8.17120      3.03149      5.17369        -0.038316      0.019851      0.001568
      0.67202      4.61903     10.89909        -0.036625      0.006058     -0.009554
      3.80987      0.79377      5.17369        -0.038316     -0.019851      0.001568
      5.03335      6.85675     10.89909        -0.036625     -0.006058     -0.009554
      0.66002      3.88174      3.88237         0.169477     -0.010707      0.016677
      8.16383      3.76879      9.60776         0.150098     -0.000385     -0.024600
      5.02136      7.59405      3.88237         0.169477      0.010707      0.016677
      3.80249      0.05648      9.60776         0.150098      0.000385     -0.024600
      8.07939      3.79255      4.47702        -0.074428     -0.031924      0.092569
      0.75338      3.85797     10.20242        -0.050957     -0.023388     -0.082940
      3.71805      0.03271      4.47702        -0.074428      0.031924      0.092569
      5.11472      7.61781     10.20242        -0.050957      0.023388     -0.082940
      4.73322      3.82033      1.26521         0.003312      0.001424     -0.007688
      4.05137      3.83020      6.99060         0.002168     -0.000114      0.003327
      0.37188      0.00493      1.26521         0.003312     -0.001424     -0.007688
      8.41271      7.64559      6.99060         0.002168      0.000114      0.003327
 -----------------------------------------------------------------------------------
    total drift:                               -0.008484     -0.002193     -0.160190


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.61261742 eV

  energy  without entropy=     -482.62986987  energy(sigma->0) =     -482.61836823

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.3567471E-02-0.357E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.5788945E-01-0.579E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   6/ 66
  Displacement:        1/  2
  Total:              11/132
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    14.3427661469
 B/A-ratio  =     0.5334064460
 C/A-ratio  =     1.7044049047
 COS(beta)  =    -0.9585661564
  
  Lattice vectors:
  
 A1 = (  -8.6367928045,   0.0000000000, -11.4507969502)
 A2 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A3 = (   8.5509118274,   0.0000000000,  22.9015939004)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_1h.

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   180.000000     0.000000     1.000000     0.000000     0.500000    -0.500000     1.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      6 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      4.000000
  0.333333  0.333333  0.250000      4.000000
 -0.333333  0.333333  0.250000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.022119      2.000000
 -0.038215  0.000000  0.021546      2.000000
  0.000000  0.043570  0.021833      4.000000
  0.038215  0.043570  0.022119      4.000000
 -0.038215  0.043570  0.021546      4.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.01
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.60: real time    0.60
     LOOP+:  cpu time   46.07: real time   46.20


----------------------------------------- Iteration   13(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    3.70: real time    3.71
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.79: real time    3.80

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.1197290E+00  (-0.6370897E+00)
 number of electron     312.0020656 magnetization 
 augmentation part       51.5898384 magnetization 

 Broyden mixing:
  rms(total) = 0.24229E+00    rms(broyden)= 0.24218E+00
  rms(prec ) = 0.27594E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.11739822
  -Hartree energ DENC   =    -10132.25430516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33396831
  PAW double counting   =     28141.95726380   -28903.09789105
  entropy T*S    EENTRO =         0.01676037
  eigenvalues    EBANDS =     -2544.95994373
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.73234720 eV

  energy without entropy =     -482.74910757  energy(sigma->0) =     -482.73793399


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    3.94: real time    3.94
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.02: real time    4.03

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.7738729E-01  (-0.1535563E-01)
 number of electron     312.0020654 magnetization 
 augmentation part       51.5863575 magnetization 

 Broyden mixing:
  rms(total) = 0.14224E+00    rms(broyden)= 0.14223E+00
  rms(prec ) = 0.16207E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1507
  2.1507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.11739822
  -Hartree energ DENC   =    -10132.45031842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33443427
  PAW double counting   =     28142.89370493   -28904.09999588
  entropy T*S    EENTRO =         0.01719855
  eigenvalues    EBANDS =     -2544.62178362
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.65495991 eV

  energy without entropy =     -482.67215846  energy(sigma->0) =     -482.66069276


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    4.21: real time    4.21
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.28: real time    4.30

 eigenvalue-minimisations  :  3528
 total energy-change (2. order) : 0.4247773E-01  (-0.7165550E-02)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5873056 magnetization 

 Broyden mixing:
  rms(total) = 0.25376E-01    rms(broyden)= 0.25340E-01
  rms(prec ) = 0.29693E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5754
  0.8757  2.2751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.11739822
  -Hartree energ DENC   =    -10132.49682517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33523496
  PAW double counting   =     28143.00803033   -28904.09386494
  entropy T*S    EENTRO =         0.01732695
  eigenvalues    EBANDS =     -2544.65418457
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61248218 eV

  energy without entropy =     -482.62980913  energy(sigma->0) =     -482.61825783


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    4.13: real time    4.14
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.21: real time    4.22

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) :-0.3270043E-03  (-0.1466276E-02)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5866484 magnetization 

 Broyden mixing:
  rms(total) = 0.16603E-01    rms(broyden)= 0.16597E-01
  rms(prec ) = 0.19657E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4176
  2.2439  1.0044  1.0044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.11739822
  -Hartree energ DENC   =    -10132.51555631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33499886
  PAW double counting   =     28142.89374698   -28904.02669588
  entropy T*S    EENTRO =         0.01727239
  eigenvalues    EBANDS =     -2544.58837548
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61280918 eV

  energy without entropy =     -482.63008157  energy(sigma->0) =     -482.61856664


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    3.84: real time    3.85
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.92: real time    3.93

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.2611415E-03  (-0.2357711E-03)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5868716 magnetization 

 Broyden mixing:
  rms(total) = 0.70923E-02    rms(broyden)= 0.70849E-02
  rms(prec ) = 0.82006E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3879
  2.2885  1.2277  1.2277  0.8077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.11739822
  -Hartree energ DENC   =    -10132.49254543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33344771
  PAW double counting   =     28142.44119107   -28903.57877524
  entropy T*S    EENTRO =         0.01725124
  eigenvalues    EBANDS =     -2544.60491765
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61254804 eV

  energy without entropy =     -482.62979928  energy(sigma->0) =     -482.61829845


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    4.42: real time    4.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.49: real time    4.51

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) :-0.4511626E-04  (-0.5783442E-04)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5867732 magnetization 

 Broyden mixing:
  rms(total) = 0.33818E-02    rms(broyden)= 0.33806E-02
  rms(prec ) = 0.42455E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4015
  2.2130  1.8264  1.0813  1.0813  0.8056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.11739822
  -Hartree energ DENC   =    -10132.50271419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33403880
  PAW double counting   =     28142.27578224   -28903.41397336
  entropy T*S    EENTRO =         0.01725231
  eigenvalues    EBANDS =     -2544.59477922
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61259316 eV

  energy without entropy =     -482.62984546  energy(sigma->0) =     -482.61834393


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   7)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.42: real time    4.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.50: real time    4.51

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) :-0.1665448E-04  (-0.8070789E-05)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5867360 magnetization 

 Broyden mixing:
  rms(total) = 0.15724E-02    rms(broyden)= 0.15717E-02
  rms(prec ) = 0.20345E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4208
  2.3224  2.1903  1.1210  1.1210  1.0486  0.7214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.11739822
  -Hartree energ DENC   =    -10132.50676192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33414568
  PAW double counting   =     28142.08769603   -28903.22992776
  entropy T*S    EENTRO =         0.01725057
  eigenvalues    EBANDS =     -2544.58681267
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61260981 eV

  energy without entropy =     -482.62986039  energy(sigma->0) =     -482.61836000


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   8)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    3.84: real time    3.85
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.92: real time    3.93

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) :-0.5162657E-05  (-0.2067600E-05)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5867536 magnetization 

 Broyden mixing:
  rms(total) = 0.70866E-03    rms(broyden)= 0.70851E-03
  rms(prec ) = 0.10061E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4418
  2.3678  2.3678  1.2994  1.2994  1.0140  1.0140  0.7299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.11739822
  -Hartree energ DENC   =    -10132.50770606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33420994
  PAW double counting   =     28141.98134283   -28903.12251540
  entropy T*S    EENTRO =         0.01725139
  eigenvalues    EBANDS =     -2544.58699793
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61261497 eV

  energy without entropy =     -482.62986636  energy(sigma->0) =     -482.61836544


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   9)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    4.34: real time    4.34
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.41: real time    4.43

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) :-0.1321665E-05  (-0.5461355E-06)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5867440 magnetization 

 Broyden mixing:
  rms(total) = 0.28813E-03    rms(broyden)= 0.28789E-03
  rms(prec ) = 0.46209E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4331
  2.5999  2.3368  1.3289  1.3289  1.1587  0.9994  0.9994  0.7129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.11739822
  -Hartree energ DENC   =    -10132.51043598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33437823
  PAW double counting   =     28141.95638840   -28903.09721350
  entropy T*S    EENTRO =         0.01725184
  eigenvalues    EBANDS =     -2544.58478556
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61261630 eV

  energy without entropy =     -482.62986813  energy(sigma->0) =     -482.61836691


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  10)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    4.14: real time    4.14
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.18: real time    4.19

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) :-0.2861125E-06  (-0.1199397E-06)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5867440 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.11739822
  -Hartree energ DENC   =    -10132.51016587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33435739
  PAW double counting   =     28141.95435697   -28903.09493492
  entropy T*S    EENTRO =         0.01725210
  eigenvalues    EBANDS =     -2544.58528251
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61261658 eV

  energy without entropy =     -482.62986868  energy(sigma->0) =     -482.61836728


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8703
   2-  1s   -505.8683
   3-  1s   -505.8703
   4-  1s   -505.8683
   5-  1s   -506.0251
   6-  1s   -506.0288
   7-  1s   -506.0251
   8-  1s   -506.0288
   9-  1s   -506.0298
  10-  1s   -506.0343
  11-  1s   -506.0298
  12-  1s   -506.0343
  13-  1s   -506.1517
  14-  1s   -506.1422
  15-  1s   -506.1517
  16-  1s   -506.1422
  17-  1s   -505.9803
  18-  1s   -505.9677
  19-  1s   -505.9803
  20-  1s   -505.9677
  21-  1s   -505.9194
  22-  1s   -505.9132
  23-  1s   -505.9194
  24-  1s   -505.9132
  25-  1s   -267.2641
  26-  1s   -267.2505
  27-  1s   -267.2641
  28-  1s   -267.2505
  29-  1s   -267.3830
  30-  1s   -267.3652
  31-  1s   -267.3831
  32-  1s   -267.3652
  33-  1s   -267.2873
  34-  1s   -267.2631
  35-  1s   -267.2873
  36-  1s   -267.2631
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3118
  70-  1s   -378.3169
  71-  1s   -378.3118
  72-  1s   -378.3169
  73-  1s   -376.6175
  74-  1s   -376.6105
  75-  1s   -376.6175
  76-  1s   -376.6105
  77-  1s  -9518.5458  2s  -1151.9897  2p   -997.6400  3s   -123.5730  3p    -77.7703
     
  78-  1s  -9518.5411  2s  -1151.9853  2p   -997.6355  3s   -123.5707  3p    -77.7681
     
  79-  1s  -9518.5458  2s  -1151.9897  2p   -997.6400  3s   -123.5730  3p    -77.7703
     
  80-  1s  -9518.5411  2s  -1151.9853  2p   -997.6355  3s   -123.5707  3p    -77.7681
     

 E-fermi :  -0.6833     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0718      2.00000
      2     -22.0253      2.00000
      3     -21.9498      2.00000
      4     -21.9333      2.00000
      5     -21.8790      2.00000
      6     -21.8589      2.00000
      7     -21.8559      2.00000
      8     -21.8161      2.00000
      9     -21.8035      2.00000
     10     -21.7954      2.00000
     11     -21.7770      2.00000
     12     -21.7571      2.00000
     13     -20.0740      2.00000
     14     -20.0683      2.00000
     15     -20.0037      2.00000
     16     -19.9954      2.00000
     17     -19.8464      2.00000
     18     -19.7930      2.00000
     19     -19.6669      2.00000
     20     -19.6450      2.00000
     21     -19.6034      2.00000
     22     -19.5774      2.00000
     23     -19.5655      2.00000
     24     -19.5328      2.00000
     25     -19.5196      2.00000
     26     -19.4771      2.00000
     27     -19.4654      2.00000
     28     -19.4548      2.00000
     29     -14.4857      2.00000
     30     -14.4782      2.00000
     31     -14.4516      2.00000
     32     -14.4440      2.00000
     33      -9.9374      2.00000
     34      -9.8839      2.00000
     35      -9.8636      2.00000
     36      -9.8056      2.00000
     37      -9.7416      2.00000
     38      -9.6706      2.00000
     39      -9.6002      2.00000
     40      -9.5878      2.00000
     41      -9.2700      2.00000
     42      -9.1551      2.00000
     43      -9.1275      2.00000
     44      -9.0392      2.00000
     45      -8.6107      2.00000
     46      -8.5971      2.00000
     47      -8.5845      2.00000
     48      -8.5655      2.00000
     49      -8.5279      2.00000
     50      -8.5169      2.00000
     51      -8.2624      2.00000
     52      -8.2454      2.00000
     53      -8.2314      2.00000
     54      -8.2241      2.00000
     55      -7.8156      2.00000
     56      -7.6450      2.00000
     57      -7.6332      2.00000
     58      -7.6043      2.00000
     59      -7.5376      2.00000
     60      -7.4463      2.00000
     61      -7.4294      2.00000
     62      -7.4163      2.00000
     63      -7.3562      2.00000
     64      -7.3317      2.00000
     65      -7.1539      2.00000
     66      -7.1369      2.00000
     67      -7.1278      2.00000
     68      -7.0482      2.00000
     69      -6.8065      2.00000
     70      -6.7706      2.00000
     71      -6.7389      2.00000
     72      -6.7287      2.00000
     73      -6.6522      2.00000
     74      -6.5492      2.00000
     75      -6.4860      2.00000
     76      -6.3977      2.00000
     77      -6.2663      2.00000
     78      -6.2066      2.00000
     79      -6.1116      2.00000
     80      -6.0817      2.00000
     81      -6.0539      2.00000
     82      -5.9077      2.00000
     83      -5.7577      2.00000
     84      -5.7158      2.00000
     85      -5.6811      2.00000
     86      -5.5982      2.00000
     87      -5.5776      2.00000
     88      -5.5537      2.00000
     89      -5.4953      2.00000
     90      -5.4478      2.00000
     91      -5.4205      2.00000
     92      -5.3998      2.00000
     93      -5.3013      2.00000
     94      -5.2332      2.00000
     95      -5.1428      2.00000
     96      -5.0653      2.00000
     97      -4.9868      2.00000
     98      -4.9593      2.00000
     99      -4.8247      2.00000
    100      -4.7699      2.00000
    101      -4.7550      2.00000
    102      -4.6334      2.00000
    103      -4.5853      2.00000
    104      -4.5693      2.00000
    105      -4.5184      2.00000
    106      -4.4822      2.00000
    107      -4.4395      2.00000
    108      -4.4194      2.00000
    109      -4.2614      2.00000
    110      -4.2427      2.00000
    111      -4.2037      2.00000
    112      -4.1354      2.00000
    113      -4.0993      2.00000
    114      -3.8961      2.00000
    115      -3.7756      2.00000
    116      -3.7651      2.00000
    117      -3.7458      2.00000
    118      -3.3497      2.00000
    119      -2.9820      2.00000
    120      -2.8445      2.00000
    121      -2.8106      2.00000
    122      -2.7220      2.00000
    123      -2.6721      2.00000
    124      -2.6621      2.00000
    125      -2.5902      2.00000
    126      -2.5052      2.00000
    127      -2.4767      2.00000
    128      -2.4439      2.00000
    129      -2.3613      2.00000
    130      -2.3134      2.00000
    131      -2.2924      2.00000
    132      -2.2890      2.00000
    133      -2.2025      2.00000
    134      -2.1681      2.00000
    135      -2.1083      2.00000
    136      -2.0869      2.00000
    137      -2.0756      2.00000
    138      -2.0559      2.00000
    139      -1.8714      2.00000
    140      -1.8636      2.00000
    141      -1.8268      2.00000
    142      -1.6543      2.00000
    143      -1.6405      2.00000
    144      -1.6300      2.00000
    145      -1.3526      2.00000
    146      -1.3061      2.00000
    147      -1.3060      2.00000
    148      -1.2423      2.00000
    149      -1.2423      2.00000
    150      -1.2133      2.00000
    151      -1.1645      2.00000
    152      -1.0574      2.00000
    153      -1.0273      2.00001
    154      -0.8156      2.06832
    155      -0.7470      1.87180
    156      -0.6971      1.23080
    157       3.5923      0.00000
    158       3.6311      0.00000
    159       3.6908      0.00000
    160       3.7617      0.00000
    161       3.7838      0.00000
    162       3.8892      0.00000
    163       4.0238      0.00000
    164       4.0740      0.00000
    165       4.1061      0.00000
    166       4.1326      0.00000
    167       4.2116      0.00000
    168       4.3919      0.00000
    169       4.6192      0.00000
    170       5.1040      0.00000
    171       5.6970      0.00000
    172       5.8643      0.00000
    173       6.0733      0.00000
    174       6.1385      0.00000
    175       6.3185      0.00000
    176       6.3981      0.00000
    177       6.5793      0.00000
    178       6.5967      0.00000
    179       6.7147      0.00000
    180       6.7657      0.00000
    181       6.8674      0.00000
    182       7.1135      0.00000
    183       7.1309      0.00000
    184       7.4093      0.00000
    185       7.4708      0.00000
    186       7.6086      0.00000
    187       7.7289      0.00000
    188       7.7430      0.00000
    189       7.8674      0.00000
    190       7.9212      0.00000
    191       8.0118      0.00000
    192       8.2305      0.00000
    193       8.2311      0.00000
    194       8.2648      0.00000
    195       8.3178      0.00000
    196       8.4371      0.00000
    197       8.5571      0.00000
    198       8.7058      0.00000
    199       8.7382      0.00000
    200       8.7676      0.00000
    201       8.9243      0.00000
    202       9.0862      0.00000
    203       9.2577      0.00000
    204       9.2742      0.00000
    205       9.2823      0.00000
    206       9.3776      0.00000
    207       9.4447      0.00000
    208       9.5959      0.00000
    209       9.7325      0.00000
    210       9.7469      0.00000
    211       9.7714      0.00000
    212       9.9055      0.00000
    213       9.9967      0.00000
    214      10.1664      0.00000
    215      10.1795      0.00000
    216      10.1984      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0456      2.00000
      2     -22.0043      2.00000
      3     -21.9867      2.00000
      4     -21.9585      2.00000
      5     -21.8670      2.00000
      6     -21.8528      2.00000
      7     -21.8464      2.00000
      8     -21.8178      2.00000
      9     -21.8129      2.00000
     10     -21.8037      2.00000
     11     -21.7715      2.00000
     12     -21.7613      2.00000
     13     -20.0723      2.00000
     14     -20.0698      2.00000
     15     -20.0014      2.00000
     16     -19.9970      2.00000
     17     -19.8043      2.00000
     18     -19.7586      2.00000
     19     -19.7169      2.00000
     20     -19.6863      2.00000
     21     -19.5821      2.00000
     22     -19.5583      2.00000
     23     -19.5578      2.00000
     24     -19.5351      2.00000
     25     -19.5152      2.00000
     26     -19.4921      2.00000
     27     -19.4691      2.00000
     28     -19.4678      2.00000
     29     -14.4837      2.00000
     30     -14.4799      2.00000
     31     -14.4496      2.00000
     32     -14.4458      2.00000
     33      -9.9203      2.00000
     34      -9.8925      2.00000
     35      -9.8381      2.00000
     36      -9.8110      2.00000
     37      -9.7197      2.00000
     38      -9.6544      2.00000
     39      -9.6437      2.00000
     40      -9.6171      2.00000
     41      -9.2411      2.00000
     42      -9.1798      2.00000
     43      -9.0583      2.00000
     44      -9.0237      2.00000
     45      -8.6179      2.00000
     46      -8.6066      2.00000
     47      -8.5818      2.00000
     48      -8.5745      2.00000
     49      -8.4769      2.00000
     50      -8.4188      2.00000
     51      -8.3007      2.00000
     52      -8.2596      2.00000
     53      -8.2455      2.00000
     54      -8.1883      2.00000
     55      -8.1107      2.00000
     56      -7.9632      2.00000
     57      -7.5916      2.00000
     58      -7.5285      2.00000
     59      -7.4508      2.00000
     60      -7.4192      2.00000
     61      -7.4188      2.00000
     62      -7.3929      2.00000
     63      -7.3859      2.00000
     64      -7.3525      2.00000
     65      -7.1448      2.00000
     66      -7.1296      2.00000
     67      -7.0766      2.00000
     68      -7.0580      2.00000
     69      -6.7825      2.00000
     70      -6.7333      2.00000
     71      -6.6830      2.00000
     72      -6.6392      2.00000
     73      -6.5881      2.00000
     74      -6.5624      2.00000
     75      -6.4202      2.00000
     76      -6.3957      2.00000
     77      -6.3011      2.00000
     78      -6.2486      2.00000
     79      -6.2142      2.00000
     80      -6.1396      2.00000
     81      -5.9844      2.00000
     82      -5.8481      2.00000
     83      -5.8410      2.00000
     84      -5.7287      2.00000
     85      -5.6902      2.00000
     86      -5.6140      2.00000
     87      -5.5830      2.00000
     88      -5.5581      2.00000
     89      -5.5076      2.00000
     90      -5.4919      2.00000
     91      -5.4303      2.00000
     92      -5.4148      2.00000
     93      -5.1980      2.00000
     94      -5.1585      2.00000
     95      -5.1477      2.00000
     96      -5.0731      2.00000
     97      -4.8649      2.00000
     98      -4.8116      2.00000
     99      -4.7855      2.00000
    100      -4.6900      2.00000
    101      -4.6789      2.00000
    102      -4.6266      2.00000
    103      -4.6248      2.00000
    104      -4.5690      2.00000
    105      -4.5653      2.00000
    106      -4.5117      2.00000
    107      -4.4951      2.00000
    108      -4.4378      2.00000
    109      -4.2524      2.00000
    110      -4.2273      2.00000
    111      -4.1598      2.00000
    112      -4.1428      2.00000
    113      -4.1033      2.00000
    114      -4.0472      2.00000
    115      -4.0225      2.00000
    116      -3.9790      2.00000
    117      -3.6297      2.00000
    118      -3.2898      2.00000
    119      -3.2729      2.00000
    120      -3.1043      2.00000
    121      -2.6439      2.00000
    122      -2.6429      2.00000
    123      -2.5912      2.00000
    124      -2.5399      2.00000
    125      -2.4790      2.00000
    126      -2.4327      2.00000
    127      -2.3990      2.00000
    128      -2.3971      2.00000
    129      -2.3086      2.00000
    130      -2.2692      2.00000
    131      -2.2410      2.00000
    132      -2.2007      2.00000
    133      -2.1940      2.00000
    134      -2.1659      2.00000
    135      -2.1421      2.00000
    136      -2.1205      2.00000
    137      -2.0787      2.00000
    138      -2.0127      2.00000
    139      -1.9746      2.00000
    140      -1.8612      2.00000
    141      -1.8528      2.00000
    142      -1.7284      2.00000
    143      -1.6668      2.00000
    144      -1.6566      2.00000
    145      -1.3629      2.00000
    146      -1.2955      2.00000
    147      -1.2858      2.00000
    148      -1.2725      2.00000
    149      -1.1869      2.00000
    150      -1.1793      2.00000
    151      -1.0915      2.00000
    152      -1.0371      2.00001
    153      -0.9942      2.00010
    154      -0.9073      2.00682
    155      -0.8495      2.04041
    156      -0.8215      2.06483
    157       3.6018      0.00000
    158       3.6728      0.00000
    159       3.7481      0.00000
    160       3.8130      0.00000
    161       3.8518      0.00000
    162       3.8714      0.00000
    163       3.9514      0.00000
    164       3.9853      0.00000
    165       4.0890      0.00000
    166       4.1530      0.00000
    167       4.2216      0.00000
    168       4.3339      0.00000
    169       4.8251      0.00000
    170       5.2813      0.00000
    171       5.2881      0.00000
    172       5.6606      0.00000
    173       6.0422      0.00000
    174       6.0860      0.00000
    175       6.2506      0.00000
    176       6.2948      0.00000
    177       6.5918      0.00000
    178       6.6080      0.00000
    179       6.7482      0.00000
    180       6.8523      0.00000
    181       6.9344      0.00000
    182       7.0534      0.00000
    183       7.1247      0.00000
    184       7.2981      0.00000
    185       7.4355      0.00000
    186       7.5880      0.00000
    187       7.6353      0.00000
    188       7.8741      0.00000
    189       7.9551      0.00000
    190       8.0052      0.00000
    191       8.1604      0.00000
    192       8.1951      0.00000
    193       8.3436      0.00000
    194       8.4177      0.00000
    195       8.4581      0.00000
    196       8.5333      0.00000
    197       8.6273      0.00000
    198       8.7007      0.00000
    199       8.7864      0.00000
    200       8.9113      0.00000
    201       9.0063      0.00000
    202       9.1258      0.00000
    203       9.1617      0.00000
    204       9.2275      0.00000
    205       9.2450      0.00000
    206       9.2903      0.00000
    207       9.3276      0.00000
    208       9.5421      0.00000
    209       9.6577      0.00000
    210       9.7058      0.00000
    211       9.9599      0.00000
    212      10.0270      0.00000
    213      10.0726      0.00000
    214      10.1020      0.00000
    215      10.1404      0.00000
    216      10.1539      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0420      2.00000
      2     -22.0103      2.00000
      3     -21.9412      2.00000
      4     -21.9241      2.00000
      5     -21.9056      2.00000
      6     -21.8938      2.00000
      7     -21.8410      2.00000
      8     -21.8300      2.00000
      9     -21.8025      2.00000
     10     -21.7972      2.00000
     11     -21.7819      2.00000
     12     -21.7630      2.00000
     13     -20.0714      2.00000
     14     -20.0689      2.00000
     15     -19.9989      2.00000
     16     -19.9957      2.00000
     17     -19.8152      2.00000
     18     -19.7754      2.00000
     19     -19.6600      2.00000
     20     -19.6483      2.00000
     21     -19.6385      2.00000
     22     -19.6251      2.00000
     23     -19.5384      2.00000
     24     -19.5308      2.00000
     25     -19.4968      2.00000
     26     -19.4853      2.00000
     27     -19.4690      2.00000
     28     -19.4632      2.00000
     29     -14.4836      2.00000
     30     -14.4798      2.00000
     31     -14.4496      2.00000
     32     -14.4457      2.00000
     33      -9.8456      2.00000
     34      -9.7969      2.00000
     35      -9.7720      2.00000
     36      -9.7057      2.00000
     37      -9.6748      2.00000
     38      -9.6373      2.00000
     39      -9.5742      2.00000
     40      -9.5258      2.00000
     41      -9.4221      2.00000
     42      -9.2922      2.00000
     43      -9.2467      2.00000
     44      -9.2021      2.00000
     45      -8.7093      2.00000
     46      -8.6960      2.00000
     47      -8.5839      2.00000
     48      -8.5681      2.00000
     49      -8.4451      2.00000
     50      -8.4284      2.00000
     51      -8.2648      2.00000
     52      -8.2578      2.00000
     53      -8.2116      2.00000
     54      -8.1837      2.00000
     55      -8.0540      2.00000
     56      -7.9379      2.00000
     57      -7.5578      2.00000
     58      -7.5144      2.00000
     59      -7.4923      2.00000
     60      -7.4589      2.00000
     61      -7.4230      2.00000
     62      -7.3791      2.00000
     63      -7.3605      2.00000
     64      -7.3398      2.00000
     65      -7.1051      2.00000
     66      -7.0965      2.00000
     67      -7.0724      2.00000
     68      -7.0370      2.00000
     69      -6.7314      2.00000
     70      -6.6755      2.00000
     71      -6.6709      2.00000
     72      -6.6218      2.00000
     73      -6.5959      2.00000
     74      -6.5822      2.00000
     75      -6.4900      2.00000
     76      -6.4859      2.00000
     77      -6.3057      2.00000
     78      -6.3003      2.00000
     79      -6.2281      2.00000
     80      -6.2148      2.00000
     81      -6.0024      2.00000
     82      -5.9202      2.00000
     83      -5.7785      2.00000
     84      -5.7512      2.00000
     85      -5.6542      2.00000
     86      -5.5929      2.00000
     87      -5.5801      2.00000
     88      -5.5464      2.00000
     89      -5.5106      2.00000
     90      -5.4611      2.00000
     91      -5.4119      2.00000
     92      -5.3718      2.00000
     93      -5.2135      2.00000
     94      -5.1947      2.00000
     95      -5.1004      2.00000
     96      -5.0958      2.00000
     97      -4.8522      2.00000
     98      -4.8307      2.00000
     99      -4.7712      2.00000
    100      -4.7235      2.00000
    101      -4.6763      2.00000
    102      -4.6629      2.00000
    103      -4.6125      2.00000
    104      -4.5615      2.00000
    105      -4.5481      2.00000
    106      -4.5126      2.00000
    107      -4.4854      2.00000
    108      -4.4493      2.00000
    109      -4.2621      2.00000
    110      -4.2408      2.00000
    111      -4.2067      2.00000
    112      -4.2023      2.00000
    113      -4.1599      2.00000
    114      -4.0621      2.00000
    115      -4.0571      2.00000
    116      -4.0022      2.00000
    117      -3.4907      2.00000
    118      -3.2126      2.00000
    119      -3.0639      2.00000
    120      -2.9918      2.00000
    121      -2.6195      2.00000
    122      -2.6121      2.00000
    123      -2.5438      2.00000
    124      -2.5332      2.00000
    125      -2.4469      2.00000
    126      -2.4229      2.00000
    127      -2.4093      2.00000
    128      -2.3036      2.00000
    129      -2.3012      2.00000
    130      -2.2643      2.00000
    131      -2.2490      2.00000
    132      -2.1937      2.00000
    133      -2.1836      2.00000
    134      -2.1644      2.00000
    135      -2.1171      2.00000
    136      -2.1045      2.00000
    137      -2.0183      2.00000
    138      -2.0157      2.00000
    139      -1.9466      2.00000
    140      -1.9212      2.00000
    141      -1.8357      2.00000
    142      -1.8172      2.00000
    143      -1.7744      2.00000
    144      -1.7217      2.00000
    145      -1.4767      2.00000
    146      -1.4474      2.00000
    147      -1.2751      2.00000
    148      -1.2674      2.00000
    149      -1.1784      2.00000
    150      -1.1452      2.00000
    151      -1.0646      2.00000
    152      -1.0284      2.00001
    153      -1.0064      2.00005
    154      -0.8851      2.01507
    155      -0.8639      2.02842
    156      -0.8227      2.06396
    157       3.5481      0.00000
    158       3.5732      0.00000
    159       3.7204      0.00000
    160       3.7604      0.00000
    161       3.8013      0.00000
    162       3.8595      0.00000
    163       3.9235      0.00000
    164       3.9606      0.00000
    165       4.1960      0.00000
    166       4.2075      0.00000
    167       4.2897      0.00000
    168       4.3677      0.00000
    169       4.9104      0.00000
    170       5.3491      0.00000
    171       5.5830      0.00000
    172       5.7666      0.00000
    173       6.0287      0.00000
    174       6.1424      0.00000
    175       6.1570      0.00000
    176       6.3159      0.00000
    177       6.3376      0.00000
    178       6.4099      0.00000
    179       6.5687      0.00000
    180       6.7142      0.00000
    181       6.9470      0.00000
    182       6.9772      0.00000
    183       7.1226      0.00000
    184       7.1963      0.00000
    185       7.6619      0.00000
    186       7.6808      0.00000
    187       7.8109      0.00000
    188       7.9175      0.00000
    189       7.9363      0.00000
    190       8.0556      0.00000
    191       8.0907      0.00000
    192       8.1279      0.00000
    193       8.2213      0.00000
    194       8.2402      0.00000
    195       8.3921      0.00000
    196       8.5049      0.00000
    197       8.5437      0.00000
    198       8.6683      0.00000
    199       8.8126      0.00000
    200       8.8985      0.00000
    201       8.9024      0.00000
    202       9.0829      0.00000
    203       9.1796      0.00000
    204       9.2057      0.00000
    205       9.2531      0.00000
    206       9.4708      0.00000
    207       9.5552      0.00000
    208       9.6823      0.00000
    209       9.7497      0.00000
    210       9.8047      0.00000
    211       9.8838      0.00000
    212       9.9219      0.00000
    213       9.9906      0.00000
    214      10.0887      0.00000
    215      10.1260      0.00000
    216      10.2169      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0204      2.00000
      2     -21.9924      2.00000
      3     -21.9706      2.00000
      4     -21.9495      2.00000
      5     -21.8861      2.00000
      6     -21.8760      2.00000
      7     -21.8476      2.00000
      8     -21.8365      2.00000
      9     -21.8123      2.00000
     10     -21.8070      2.00000
     11     -21.7739      2.00000
     12     -21.7654      2.00000
     13     -20.0705      2.00000
     14     -20.0695      2.00000
     15     -19.9980      2.00000
     16     -19.9962      2.00000
     17     -19.7803      2.00000
     18     -19.7469      2.00000
     19     -19.7038      2.00000
     20     -19.6782      2.00000
     21     -19.6104      2.00000
     22     -19.5953      2.00000
     23     -19.5507      2.00000
     24     -19.5417      2.00000
     25     -19.5074      2.00000
     26     -19.5018      2.00000
     27     -19.4656      2.00000
     28     -19.4603      2.00000
     29     -14.4825      2.00000
     30     -14.4806      2.00000
     31     -14.4484      2.00000
     32     -14.4465      2.00000
     33      -9.8349      2.00000
     34      -9.8082      2.00000
     35      -9.7535      2.00000
     36      -9.7160      2.00000
     37      -9.6407      2.00000
     38      -9.6233      2.00000
     39      -9.5869      2.00000
     40      -9.5572      2.00000
     41      -9.3861      2.00000
     42      -9.2978      2.00000
     43      -9.2666      2.00000
     44      -9.2195      2.00000
     45      -8.7198      2.00000
     46      -8.7067      2.00000
     47      -8.5827      2.00000
     48      -8.5753      2.00000
     49      -8.4097      2.00000
     50      -8.3622      2.00000
     51      -8.3034      2.00000
     52      -8.2763      2.00000
     53      -8.2121      2.00000
     54      -8.1338      2.00000
     55      -8.1127      2.00000
     56      -7.9863      2.00000
     57      -7.5402      2.00000
     58      -7.5173      2.00000
     59      -7.4950      2.00000
     60      -7.4700      2.00000
     61      -7.3982      2.00000
     62      -7.3765      2.00000
     63      -7.3603      2.00000
     64      -7.3450      2.00000
     65      -7.1002      2.00000
     66      -7.0927      2.00000
     67      -7.0712      2.00000
     68      -7.0462      2.00000
     69      -6.7526      2.00000
     70      -6.6924      2.00000
     71      -6.6734      2.00000
     72      -6.6466      2.00000
     73      -6.5768      2.00000
     74      -6.5523      2.00000
     75      -6.4747      2.00000
     76      -6.4300      2.00000
     77      -6.3180      2.00000
     78      -6.3129      2.00000
     79      -6.2439      2.00000
     80      -6.2025      2.00000
     81      -5.9885      2.00000
     82      -5.9277      2.00000
     83      -5.8112      2.00000
     84      -5.7778      2.00000
     85      -5.6412      2.00000
     86      -5.6091      2.00000
     87      -5.5753      2.00000
     88      -5.5392      2.00000
     89      -5.5040      2.00000
     90      -5.4839      2.00000
     91      -5.4188      2.00000
     92      -5.3623      2.00000
     93      -5.2209      2.00000
     94      -5.1667      2.00000
     95      -5.1210      2.00000
     96      -5.1012      2.00000
     97      -4.8878      2.00000
     98      -4.8307      2.00000
     99      -4.7758      2.00000
    100      -4.7390      2.00000
    101      -4.6975      2.00000
    102      -4.6689      2.00000
    103      -4.6253      2.00000
    104      -4.6129      2.00000
    105      -4.5832      2.00000
    106      -4.5137      2.00000
    107      -4.4630      2.00000
    108      -4.4265      2.00000
    109      -4.2662      2.00000
    110      -4.2486      2.00000
    111      -4.2416      2.00000
    112      -4.2161      2.00000
    113      -4.1143      2.00000
    114      -4.0417      2.00000
    115      -4.0109      2.00000
    116      -3.8823      2.00000
    117      -3.3333      2.00000
    118      -3.1326      2.00000
    119      -2.9369      2.00000
    120      -2.8784      2.00000
    121      -2.8051      2.00000
    122      -2.7646      2.00000
    123      -2.6192      2.00000
    124      -2.5372      2.00000
    125      -2.4782      2.00000
    126      -2.4230      2.00000
    127      -2.3660      2.00000
    128      -2.3341      2.00000
    129      -2.2960      2.00000
    130      -2.2730      2.00000
    131      -2.2432      2.00000
    132      -2.2140      2.00000
    133      -2.1754      2.00000
    134      -2.1118      2.00000
    135      -2.0787      2.00000
    136      -2.0490      2.00000
    137      -2.0142      2.00000
    138      -1.9910      2.00000
    139      -1.9592      2.00000
    140      -1.9279      2.00000
    141      -1.8620      2.00000
    142      -1.8016      2.00000
    143      -1.7537      2.00000
    144      -1.7383      2.00000
    145      -1.4839      2.00000
    146      -1.4474      2.00000
    147      -1.3476      2.00000
    148      -1.2877      2.00000
    149      -1.2314      2.00000
    150      -1.1711      2.00000
    151      -1.1370      2.00000
    152      -1.1034      2.00000
    153      -0.9543      2.00086
    154      -0.8913      2.01226
    155      -0.8315      2.05685
    156      -0.7741      2.02550
    157       3.5954      0.00000
    158       3.6401      0.00000
    159       3.7014      0.00000
    160       3.7619      0.00000
    161       3.8244      0.00000
    162       3.8760      0.00000
    163       3.9031      0.00000
    164       3.9512      0.00000
    165       4.1311      0.00000
    166       4.2092      0.00000
    167       4.2679      0.00000
    168       4.3304      0.00000
    169       5.0699      0.00000
    170       5.4323      0.00000
    171       5.4955      0.00000
    172       5.7133      0.00000
    173       5.8519      0.00000
    174       5.9841      0.00000
    175       6.0483      0.00000
    176       6.1810      0.00000
    177       6.3530      0.00000
    178       6.3825      0.00000
    179       6.4674      0.00000
    180       6.5894      0.00000
    181       7.0506      0.00000
    182       7.1062      0.00000
    183       7.2736      0.00000
    184       7.3395      0.00000
    185       7.6687      0.00000
    186       7.7651      0.00000
    187       7.8509      0.00000
    188       7.9478      0.00000
    189       8.0390      0.00000
    190       8.0677      0.00000
    191       8.1367      0.00000
    192       8.2259      0.00000
    193       8.3359      0.00000
    194       8.3662      0.00000
    195       8.4293      0.00000
    196       8.4778      0.00000
    197       8.6124      0.00000
    198       8.6615      0.00000
    199       8.8303      0.00000
    200       8.9431      0.00000
    201       9.0588      0.00000
    202       9.1158      0.00000
    203       9.1676      0.00000
    204       9.2737      0.00000
    205       9.3117      0.00000
    206       9.4034      0.00000
    207       9.5140      0.00000
    208       9.5678      0.00000
    209       9.6618      0.00000
    210       9.7433      0.00000
    211       9.8176      0.00000
    212       9.8981      0.00000
    213       9.9873      0.00000
    214      10.0324      0.00000
    215      10.1079      0.00000
    216      10.1555      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0460      2.00000
      2     -22.0037      2.00000
      3     -21.9862      2.00000
      4     -21.9591      2.00000
      5     -21.8674      2.00000
      6     -21.8524      2.00000
      7     -21.8451      2.00000
      8     -21.8210      2.00000
      9     -21.8143      2.00000
     10     -21.8002      2.00000
     11     -21.7723      2.00000
     12     -21.7609      2.00000
     13     -20.0726      2.00000
     14     -20.0696      2.00000
     15     -20.0008      2.00000
     16     -19.9973      2.00000
     17     -19.8057      2.00000
     18     -19.7573      2.00000
     19     -19.7156      2.00000
     20     -19.6875      2.00000
     21     -19.5823      2.00000
     22     -19.5581      2.00000
     23     -19.5576      2.00000
     24     -19.5348      2.00000
     25     -19.5164      2.00000
     26     -19.4917      2.00000
     27     -19.4685      2.00000
     28     -19.4682      2.00000
     29     -14.4837      2.00000
     30     -14.4799      2.00000
     31     -14.4496      2.00000
     32     -14.4458      2.00000
     33      -9.9221      2.00000
     34      -9.8904      2.00000
     35      -9.8395      2.00000
     36      -9.8093      2.00000
     37      -9.7184      2.00000
     38      -9.6582      2.00000
     39      -9.6426      2.00000
     40      -9.6167      2.00000
     41      -9.2374      2.00000
     42      -9.1840      2.00000
     43      -9.0556      2.00000
     44      -9.0255      2.00000
     45      -8.6162      2.00000
     46      -8.6087      2.00000
     47      -8.5853      2.00000
     48      -8.5723      2.00000
     49      -8.4784      2.00000
     50      -8.4155      2.00000
     51      -8.3001      2.00000
     52      -8.2579      2.00000
     53      -8.2411      2.00000
     54      -8.1924      2.00000
     55      -8.1121      2.00000
     56      -7.9659      2.00000
     57      -7.5916      2.00000
     58      -7.5274      2.00000
     59      -7.4532      2.00000
     60      -7.4194      2.00000
     61      -7.4181      2.00000
     62      -7.3934      2.00000
     63      -7.3834      2.00000
     64      -7.3520      2.00000
     65      -7.1416      2.00000
     66      -7.1304      2.00000
     67      -7.0820      2.00000
     68      -7.0557      2.00000
     69      -6.7855      2.00000
     70      -6.7282      2.00000
     71      -6.6846      2.00000
     72      -6.6336      2.00000
     73      -6.5884      2.00000
     74      -6.5632      2.00000
     75      -6.4246      2.00000
     76      -6.3952      2.00000
     77      -6.3117      2.00000
     78      -6.2439      2.00000
     79      -6.2117      2.00000
     80      -6.1370      2.00000
     81      -5.9818      2.00000
     82      -5.8491      2.00000
     83      -5.8444      2.00000
     84      -5.7252      2.00000
     85      -5.6903      2.00000
     86      -5.6187      2.00000
     87      -5.5830      2.00000
     88      -5.5556      2.00000
     89      -5.5076      2.00000
     90      -5.4899      2.00000
     91      -5.4275      2.00000
     92      -5.4195      2.00000
     93      -5.1908      2.00000
     94      -5.1629      2.00000
     95      -5.1483      2.00000
     96      -5.0750      2.00000
     97      -4.8654      2.00000
     98      -4.8109      2.00000
     99      -4.7861      2.00000
    100      -4.6903      2.00000
    101      -4.6802      2.00000
    102      -4.6267      2.00000
    103      -4.6238      2.00000
    104      -4.5684      2.00000
    105      -4.5653      2.00000
    106      -4.5119      2.00000
    107      -4.4950      2.00000
    108      -4.4377      2.00000
    109      -4.2504      2.00000
    110      -4.2296      2.00000
    111      -4.1594      2.00000
    112      -4.1445      2.00000
    113      -4.1038      2.00000
    114      -4.0435      2.00000
    115      -4.0244      2.00000
    116      -3.9778      2.00000
    117      -3.6311      2.00000
    118      -3.2871      2.00000
    119      -3.2705      2.00000
    120      -3.1094      2.00000
    121      -2.6463      2.00000
    122      -2.6404      2.00000
    123      -2.5932      2.00000
    124      -2.5394      2.00000
    125      -2.4771      2.00000
    126      -2.4310      2.00000
    127      -2.4024      2.00000
    128      -2.3927      2.00000
    129      -2.3109      2.00000
    130      -2.2713      2.00000
    131      -2.2414      2.00000
    132      -2.1998      2.00000
    133      -2.1932      2.00000
    134      -2.1622      2.00000
    135      -2.1472      2.00000
    136      -2.1186      2.00000
    137      -2.0752      2.00000
    138      -2.0140      2.00000
    139      -1.9764      2.00000
    140      -1.8590      2.00000
    141      -1.8575      2.00000
    142      -1.7239      2.00000
    143      -1.6637      2.00000
    144      -1.6617      2.00000
    145      -1.3660      2.00000
    146      -1.2948      2.00000
    147      -1.2830      2.00000
    148      -1.2688      2.00000
    149      -1.1898      2.00000
    150      -1.1800      2.00000
    151      -1.0921      2.00000
    152      -1.0428      2.00000
    153      -0.9904      2.00012
    154      -0.9038      2.00780
    155      -0.8510      2.03915
    156      -0.8219      2.06456
    157       3.6026      0.00000
    158       3.6727      0.00000
    159       3.7484      0.00000
    160       3.8158      0.00000
    161       3.8460      0.00000
    162       3.8716      0.00000
    163       3.9485      0.00000
    164       3.9890      0.00000
    165       4.0928      0.00000
    166       4.1523      0.00000
    167       4.2193      0.00000
    168       4.3338      0.00000
    169       4.8210      0.00000
    170       5.2907      0.00000
    171       5.3006      0.00000
    172       5.6370      0.00000
    173       6.0155      0.00000
    174       6.0972      0.00000
    175       6.2734      0.00000
    176       6.3093      0.00000
    177       6.5803      0.00000
    178       6.5984      0.00000
    179       6.7422      0.00000
    180       6.8551      0.00000
    181       6.9307      0.00000
    182       7.0487      0.00000
    183       7.1532      0.00000
    184       7.2934      0.00000
    185       7.4482      0.00000
    186       7.5797      0.00000
    187       7.6190      0.00000
    188       7.8717      0.00000
    189       7.9752      0.00000
    190       7.9842      0.00000
    191       8.1641      0.00000
    192       8.1988      0.00000
    193       8.3440      0.00000
    194       8.4240      0.00000
    195       8.4677      0.00000
    196       8.5276      0.00000
    197       8.6306      0.00000
    198       8.7020      0.00000
    199       8.7955      0.00000
    200       8.8924      0.00000
    201       8.9966      0.00000
    202       9.1242      0.00000
    203       9.1577      0.00000
    204       9.2197      0.00000
    205       9.2510      0.00000
    206       9.3064      0.00000
    207       9.3201      0.00000
    208       9.5353      0.00000
    209       9.6482      0.00000
    210       9.7313      0.00000
    211       9.9676      0.00000
    212      10.0132      0.00000
    213      10.0624      0.00000
    214      10.0970      0.00000
    215      10.1465      0.00000
    216      10.1640      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0206      2.00000
      2     -21.9925      2.00000
      3     -21.9701      2.00000
      4     -21.9497      2.00000
      5     -21.8847      2.00000
      6     -21.8777      2.00000
      7     -21.8459      2.00000
      8     -21.8379      2.00000
      9     -21.8152      2.00000
     10     -21.8040      2.00000
     11     -21.7740      2.00000
     12     -21.7656      2.00000
     13     -20.0707      2.00000
     14     -20.0693      2.00000
     15     -19.9977      2.00000
     16     -19.9964      2.00000
     17     -19.7809      2.00000
     18     -19.7466      2.00000
     19     -19.7027      2.00000
     20     -19.6793      2.00000
     21     -19.6097      2.00000
     22     -19.5953      2.00000
     23     -19.5508      2.00000
     24     -19.5436      2.00000
     25     -19.5070      2.00000
     26     -19.5003      2.00000
     27     -19.4659      2.00000
     28     -19.4605      2.00000
     29     -14.4825      2.00000
     30     -14.4806      2.00000
     31     -14.4484      2.00000
     32     -14.4465      2.00000
     33      -9.8368      2.00000
     34      -9.8047      2.00000
     35      -9.7566      2.00000
     36      -9.7140      2.00000
     37      -9.6388      2.00000
     38      -9.6262      2.00000
     39      -9.5855      2.00000
     40      -9.5587      2.00000
     41      -9.3836      2.00000
     42      -9.3009      2.00000
     43      -9.2651      2.00000
     44      -9.2200      2.00000
     45      -8.7181      2.00000
     46      -8.7069      2.00000
     47      -8.5872      2.00000
     48      -8.5735      2.00000
     49      -8.4127      2.00000
     50      -8.3576      2.00000
     51      -8.3016      2.00000
     52      -8.2777      2.00000
     53      -8.2092      2.00000
     54      -8.1359      2.00000
     55      -8.1137      2.00000
     56      -7.9872      2.00000
     57      -7.5423      2.00000
     58      -7.5199      2.00000
     59      -7.4908      2.00000
     60      -7.4668      2.00000
     61      -7.3999      2.00000
     62      -7.3741      2.00000
     63      -7.3659      2.00000
     64      -7.3421      2.00000
     65      -7.0969      2.00000
     66      -7.0889      2.00000
     67      -7.0790      2.00000
     68      -7.0468      2.00000
     69      -6.7529      2.00000
     70      -6.6864      2.00000
     71      -6.6799      2.00000
     72      -6.6421      2.00000
     73      -6.5721      2.00000
     74      -6.5564      2.00000
     75      -6.4785      2.00000
     76      -6.4292      2.00000
     77      -6.3281      2.00000
     78      -6.3036      2.00000
     79      -6.2467      2.00000
     80      -6.2002      2.00000
     81      -5.9889      2.00000
     82      -5.9253      2.00000
     83      -5.8112      2.00000
     84      -5.7793      2.00000
     85      -5.6416      2.00000
     86      -5.6078      2.00000
     87      -5.5739      2.00000
     88      -5.5388      2.00000
     89      -5.5034      2.00000
     90      -5.4852      2.00000
     91      -5.4149      2.00000
     92      -5.3681      2.00000
     93      -5.2261      2.00000
     94      -5.1610      2.00000
     95      -5.1162      2.00000
     96      -5.1064      2.00000
     97      -4.8885      2.00000
     98      -4.8292      2.00000
     99      -4.7768      2.00000
    100      -4.7381      2.00000
    101      -4.6961      2.00000
    102      -4.6699      2.00000
    103      -4.6254      2.00000
    104      -4.6132      2.00000
    105      -4.5841      2.00000
    106      -4.5143      2.00000
    107      -4.4627      2.00000
    108      -4.4262      2.00000
    109      -4.2663      2.00000
    110      -4.2481      2.00000
    111      -4.2402      2.00000
    112      -4.2173      2.00000
    113      -4.1160      2.00000
    114      -4.0402      2.00000
    115      -4.0116      2.00000
    116      -3.8814      2.00000
    117      -3.3355      2.00000
    118      -3.1293      2.00000
    119      -2.9338      2.00000
    120      -2.8835      2.00000
    121      -2.8044      2.00000
    122      -2.7620      2.00000
    123      -2.6256      2.00000
    124      -2.5341      2.00000
    125      -2.4784      2.00000
    126      -2.4232      2.00000
    127      -2.3659      2.00000
    128      -2.3335      2.00000
    129      -2.2997      2.00000
    130      -2.2732      2.00000
    131      -2.2433      2.00000
    132      -2.2105      2.00000
    133      -2.1734      2.00000
    134      -2.1140      2.00000
    135      -2.0777      2.00000
    136      -2.0484      2.00000
    137      -2.0120      2.00000
    138      -1.9908      2.00000
    139      -1.9626      2.00000
    140      -1.9291      2.00000
    141      -1.8606      2.00000
    142      -1.7993      2.00000
    143      -1.7559      2.00000
    144      -1.7385      2.00000
    145      -1.4813      2.00000
    146      -1.4492      2.00000
    147      -1.3480      2.00000
    148      -1.2886      2.00000
    149      -1.2355      2.00000
    150      -1.1671      2.00000
    151      -1.1309      2.00000
    152      -1.1068      2.00000
    153      -0.9569      2.00076
    154      -0.8926      2.01168
    155      -0.8288      2.05923
    156      -0.7748      2.02799
    157       3.5951      0.00000
    158       3.6410      0.00000
    159       3.7015      0.00000
    160       3.7613      0.00000
    161       3.8254      0.00000
    162       3.8724      0.00000
    163       3.9088      0.00000
    164       3.9473      0.00000
    165       4.1296      0.00000
    166       4.2202      0.00000
    167       4.2568      0.00000
    168       4.3322      0.00000
    169       5.0653      0.00000
    170       5.4367      0.00000
    171       5.5101      0.00000
    172       5.7100      0.00000
    173       5.8409      0.00000
    174       5.9970      0.00000
    175       6.0448      0.00000
    176       6.1508      0.00000
    177       6.3363      0.00000
    178       6.4089      0.00000
    179       6.4554      0.00000
    180       6.6193      0.00000
    181       7.0602      0.00000
    182       7.1050      0.00000
    183       7.2611      0.00000
    184       7.3407      0.00000
    185       7.6591      0.00000
    186       7.7593      0.00000
    187       7.8569      0.00000
    188       7.9540      0.00000
    189       8.0310      0.00000
    190       8.0730      0.00000
    191       8.1432      0.00000
    192       8.2155      0.00000
    193       8.3390      0.00000
    194       8.3730      0.00000
    195       8.4301      0.00000
    196       8.4850      0.00000
    197       8.6118      0.00000
    198       8.6696      0.00000
    199       8.8240      0.00000
    200       8.9431      0.00000
    201       9.0418      0.00000
    202       9.1142      0.00000
    203       9.1648      0.00000
    204       9.2729      0.00000
    205       9.2997      0.00000
    206       9.4217      0.00000
    207       9.5076      0.00000
    208       9.5774      0.00000
    209       9.6613      0.00000
    210       9.7481      0.00000
    211       9.8115      0.00000
    212       9.9011      0.00000
    213       9.9859      0.00000
    214      10.0339      0.00000
    215      10.1086      0.00000
    216      10.1470      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.128  -0.046  -0.039
-15.842  19.380  -0.129  -0.046  -0.039   0.163   0.059   0.049
  0.101  -0.129  -9.512  -0.017  -0.070  11.626   0.022   0.093
  0.037  -0.046  -0.017  -9.409  -0.030   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.030  -9.405   0.093   0.040  11.483
 -0.128   0.163  11.626   0.022   0.093 -14.099  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.917  -0.054
 -0.039   0.049   0.093   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.424  -0.138  -0.162  -0.187  -0.062  -0.069
  0.471   0.156  -0.369  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.424  -0.369   2.467   0.165   0.185   0.435   0.059   0.121
 -0.138  -0.127   0.165   2.023  -0.016   0.058   0.216   0.028
 -0.162  -0.124   0.185  -0.016   2.197   0.121   0.028   0.253
 -0.187  -0.096   0.435   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.059   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.253   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.134
  2        1.571   3.562   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.571   3.561   0.000   5.133
  5        1.570   3.553   0.000   5.123
  6        1.570   3.558   0.000   5.128
  7        1.570   3.553   0.000   5.123
  8        1.570   3.557   0.000   5.127
  9        1.571   3.559   0.000   5.130
 10        1.572   3.565   0.000   5.137
 11        1.571   3.559   0.000   5.130
 12        1.572   3.565   0.000   5.137
 13        1.571   3.559   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.571   3.559   0.000   5.130
 16        1.570   3.558   0.000   5.128
 17        1.570   3.560   0.000   5.129
 18        1.570   3.563   0.000   5.134
 19        1.570   3.560   0.000   5.129
 20        1.570   3.563   0.000   5.134
 21        1.570   3.560   0.000   5.130
 22        1.570   3.565   0.000   5.135
 23        1.570   3.560   0.000   5.130
 24        1.570   3.565   0.000   5.136
 25        0.874   1.704   0.000   2.578
 26        0.875   1.708   0.000   2.583
 27        0.874   1.704   0.000   2.578
 28        0.875   1.708   0.000   2.583
 29        0.873   1.705   0.000   2.578
 30        0.875   1.709   0.000   2.584
 31        0.873   1.705   0.000   2.578
 32        0.875   1.710   0.000   2.584
 33        0.873   1.699   0.000   2.572
 34        0.875   1.706   0.000   2.581
 35        0.873   1.699   0.000   2.572
 36        0.875   1.706   0.000   2.581
 37        0.627   0.044   0.000   0.671
 38        0.631   0.045   0.000   0.676
 39        0.627   0.044   0.000   0.671
 40        0.631   0.045   0.000   0.676
 41        0.626   0.044   0.000   0.670
 42        0.631   0.045   0.000   0.675
 43        0.626   0.044   0.000   0.670
 44        0.631   0.045   0.000   0.675
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.655
 50        0.574   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.655
 52        0.574   0.082   0.000   0.656
 53        0.582   0.082   0.000   0.664
 54        0.584   0.083   0.000   0.666
 55        0.582   0.082   0.000   0.664
 56        0.584   0.083   0.000   0.666
 57        0.587   0.081   0.000   0.669
 58        0.580   0.078   0.000   0.658
 59        0.587   0.081   0.000   0.669
 60        0.580   0.078   0.000   0.658
 61        0.620   0.081   0.000   0.702
 62        0.621   0.082   0.000   0.703
 63        0.620   0.081   0.000   0.702
 64        0.621   0.082   0.000   0.703
 65        0.617   0.084   0.000   0.701
 66        0.617   0.083   0.000   0.700
 67        0.617   0.084   0.000   0.701
 68        0.617   0.083   0.000   0.700
 69        1.216   2.756   0.000   3.972
 70        1.217   2.757   0.000   3.974
 71        1.216   2.756   0.000   3.972
 72        1.216   2.757   0.000   3.974
 73        1.231   2.645   0.000   3.877
 74        1.232   2.651   0.000   3.883
 75        1.232   2.646   0.000   3.877
 76        1.232   2.650   0.000   3.882
 77        0.378   0.392   9.916  10.686
 78        0.378   0.393   9.916  10.687
 79        0.378   0.392   9.915  10.686
 80        0.378   0.393   9.916  10.687
------------------------------------------------
tot       78.943 131.264  39.663 249.870

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    2.52: real time    2.52
    STRESS:  cpu time    5.09: real time    5.09
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.78943 -2965.35372 -3819.05447     0.00001    -0.00012    -3.00600
  Hartree  3196.49003  3660.96537  3275.05511     0.00000    -0.00002    -1.62903
  E(xc)   -1437.39917 -1435.00017 -1436.87597     0.00000     0.00000    -0.01405
  Local   -3195.09500 -4499.73222 -3309.49380    -0.00000     0.00007     4.62079
  n-local  -948.36187  -979.41185  -965.25997    -0.00010     0.01233    -0.12071
  augment   313.69196   319.29886   317.86550    -0.00000     0.00001     0.03332
  Kinetic  5261.16710  5254.23662  5293.37005     0.00090    -0.04609     2.62668
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89736     0.19662     0.80019     0.00000     0.00000     2.51100
  in kB       1.88149     0.41226     1.67774     0.00000     0.00000     5.26479
  external pressure =        1.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746 -0.000000000  0.000859828
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002 -0.000000000
    -0.085880977  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.451118999     0.114646971  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.917E+02 -.113E+03   -.880E+02 0.132E+03 0.128E+03   -.119E+02 -.399E+02 -.145E+02   0.487E-03 0.101E-03 -.114E-02
   -.100E+03 0.902E+02 -.115E+03   0.886E+02 -.130E+03 0.130E+03   0.119E+02 0.396E+02 -.145E+02   0.517E-03 0.140E-03 0.114E-02
   0.100E+03 0.917E+02 -.113E+03   -.880E+02 -.132E+03 0.128E+03   -.119E+02 0.399E+02 -.145E+02   0.450E-03 -.123E-03 -.111E-02
   -.100E+03 -.902E+02 -.115E+03   0.886E+02 0.130E+03 0.130E+03   0.119E+02 -.396E+02 -.145E+02   0.488E-03 -.161E-03 0.110E-02
   0.827E+02 -.993E+02 -.106E+03   -.122E+03 0.921E+02 0.117E+03   0.391E+02 0.729E+01 -.117E+02   0.362E-03 -.427E-04 -.776E-03
   -.841E+02 0.979E+02 -.105E+03   0.123E+03 -.903E+02 0.116E+03   -.393E+02 -.761E+01 -.117E+02   0.361E-03 -.553E-04 0.782E-03
   0.827E+02 0.993E+02 -.106E+03   -.122E+03 -.921E+02 0.117E+03   0.391E+02 -.729E+01 -.117E+02   0.265E-03 0.432E-04 -.814E-03
   -.841E+02 -.979E+02 -.105E+03   0.123E+03 0.903E+02 0.116E+03   -.393E+02 0.761E+01 -.117E+02   0.270E-03 0.585E-04 0.820E-03
   -.750E+02 -.899E+02 0.126E+03   0.111E+03 0.781E+02 -.145E+03   -.362E+02 0.118E+02 0.194E+02   -.431E-03 0.142E-03 -.319E-02
   0.765E+02 0.879E+02 0.125E+03   -.113E+03 -.756E+02 -.145E+03   0.365E+02 -.123E+02 0.195E+02   -.458E-03 0.137E-03 0.318E-02
   -.750E+02 0.899E+02 0.126E+03   0.111E+03 -.781E+02 -.145E+03   -.362E+02 -.118E+02 0.194E+02   -.418E-03 -.154E-03 -.319E-02
   0.765E+02 -.879E+02 0.125E+03   -.113E+03 0.756E+02 -.145E+03   0.365E+02 0.123E+02 0.195E+02   -.443E-03 -.152E-03 0.319E-02
   -.638E+02 -.764E+02 0.127E+03   0.467E+02 0.109E+03 -.147E+03   0.170E+02 -.329E+02 0.194E+02   -.183E-04 0.334E-03 -.329E-02
   0.645E+02 0.741E+02 0.128E+03   -.476E+02 -.107E+03 -.147E+03   -.169E+02 0.325E+02 0.194E+02   -.309E-04 0.334E-03 0.330E-02
   -.638E+02 0.764E+02 0.127E+03   0.467E+02 -.109E+03 -.147E+03   0.170E+02 0.329E+02 0.194E+02   -.104E-03 -.333E-03 -.329E-02
   0.645E+02 -.741E+02 0.128E+03   -.476E+02 0.107E+03 -.147E+03   -.169E+02 -.325E+02 0.194E+02   -.108E-03 -.333E-03 0.329E-02
   -.827E+02 -.160E+03 -.637E+01   0.922E+02 0.182E+03 -.270E+02   -.952E+01 -.227E+02 0.334E+02   0.523E-04 -.227E-03 0.899E-03
   0.812E+02 0.160E+03 -.332E+01   -.903E+02 -.183E+03 -.304E+02   0.910E+01 0.229E+02 0.336E+02   0.520E-04 -.235E-03 -.917E-03
   -.827E+02 0.160E+03 -.637E+01   0.922E+02 -.182E+03 -.270E+02   -.952E+01 0.227E+02 0.334E+02   0.846E-04 0.244E-03 0.965E-03
   0.812E+02 -.160E+03 -.332E+01   -.903E+02 0.183E+03 -.304E+02   0.910E+01 -.229E+02 0.336E+02   0.825E-04 0.250E-03 -.983E-03
   0.107E+02 -.160E+03 0.472E+01   -.207E+02 0.184E+03 0.289E+02   0.100E+02 -.244E+02 -.338E+02   -.280E-03 -.329E-03 0.359E-02
   -.920E+01 0.162E+03 0.357E+01   0.189E+02 -.186E+03 0.305E+02   -.963E+01 0.246E+02 -.339E+02   -.274E-03 -.335E-03 -.360E-02
   0.107E+02 0.160E+03 0.472E+01   -.207E+02 -.184E+03 0.289E+02   0.100E+02 0.244E+02 -.338E+02   -.242E-03 0.335E-03 0.364E-02
   -.920E+01 -.162E+03 0.357E+01   0.189E+02 0.186E+03 0.305E+02   -.963E+01 -.246E+02 -.339E+02   -.235E-03 0.340E-03 -.364E-02
   -.585E+02 0.815E+02 0.411E+02   0.629E+02 -.865E+02 -.451E+02   -.438E+01 0.494E+01 0.394E+01   -.551E-04 0.266E-04 -.107E-02
   0.590E+02 -.807E+02 0.409E+02   -.635E+02 0.856E+02 -.449E+02   0.440E+01 -.493E+01 0.397E+01   -.316E-04 0.298E-04 0.108E-02
   -.585E+02 -.815E+02 0.411E+02   0.629E+02 0.865E+02 -.451E+02   -.438E+01 -.494E+01 0.394E+01   -.988E-04 -.283E-04 -.107E-02
   0.590E+02 0.807E+02 0.409E+02   -.635E+02 -.856E+02 -.449E+02   0.440E+01 0.493E+01 0.397E+01   -.703E-04 -.299E-04 0.108E-02
   0.421E+02 0.397E+02 -.920E+02   -.450E+02 -.433E+02 0.984E+02   0.300E+01 0.345E+01 -.634E+01   0.348E-03 -.283E-03 -.188E-02
   -.428E+02 -.378E+02 -.922E+02   0.460E+02 0.411E+02 0.986E+02   -.301E+01 -.341E+01 -.639E+01   0.307E-03 -.257E-03 0.188E-02
   0.421E+02 -.397E+02 -.920E+02   -.450E+02 0.433E+02 0.984E+02   0.300E+01 -.345E+01 -.634E+01   0.311E-03 0.282E-03 -.187E-02
   -.428E+02 0.378E+02 -.922E+02   0.460E+02 -.411E+02 0.986E+02   -.301E+01 0.341E+01 -.639E+01   0.275E-03 0.254E-03 0.187E-02
   -.269E+02 0.110E+03 -.529E+01   0.272E+02 -.117E+03 0.517E+01   -.289E+00 0.778E+01 0.149E+00   -.108E-03 -.122E-03 0.186E-02
   0.272E+02 -.111E+03 -.406E+01   -.275E+02 0.119E+03 0.388E+01   0.289E+00 -.776E+01 0.153E+00   -.113E-03 -.117E-03 -.187E-02
   -.269E+02 -.110E+03 -.529E+01   0.272E+02 0.117E+03 0.517E+01   -.289E+00 -.778E+01 0.149E+00   -.907E-04 0.126E-03 0.191E-02
   0.272E+02 0.111E+03 -.406E+01   -.275E+02 -.119E+03 0.388E+01   0.289E+00 0.776E+01 0.153E+00   -.955E-04 0.121E-03 -.192E-02
   -.326E+02 0.358E+02 0.224E+02   0.357E+02 -.395E+02 -.253E+02   -.315E+01 0.368E+01 0.290E+01   -.212E-04 0.565E-04 -.470E-03
   0.327E+02 -.363E+02 0.225E+02   -.359E+02 0.400E+02 -.255E+02   0.316E+01 -.375E+01 0.295E+01   -.196E-04 0.555E-04 0.475E-03
   -.326E+02 -.358E+02 0.224E+02   0.357E+02 0.395E+02 -.253E+02   -.315E+01 -.368E+01 0.290E+01   -.268E-04 -.537E-04 -.470E-03
   0.327E+02 0.363E+02 0.225E+02   -.359E+02 -.400E+02 -.255E+02   0.316E+01 0.375E+01 0.295E+01   -.242E-04 -.524E-04 0.475E-03
   0.203E+02 0.207E+02 -.456E+02   -.225E+02 -.231E+02 0.501E+02   0.224E+01 0.244E+01 -.462E+01   0.579E-04 -.191E-04 -.282E-03
   -.199E+02 -.208E+02 -.460E+02   0.222E+02 0.233E+02 0.508E+02   -.220E+01 -.250E+01 -.471E+01   0.568E-04 -.178E-04 0.283E-03
   0.203E+02 -.207E+02 -.456E+02   -.225E+02 0.231E+02 0.501E+02   0.224E+01 -.244E+01 -.462E+01   0.476E-04 0.187E-04 -.279E-03
   -.199E+02 0.208E+02 -.460E+02   0.222E+02 -.233E+02 0.508E+02   -.220E+01 0.250E+01 -.471E+01   0.477E-04 0.170E-04 0.280E-03
   -.711E+01 0.547E+02 -.843E+00   0.742E+01 -.604E+02 0.746E+00   -.312E+00 0.569E+01 0.953E-01   -.216E-04 -.527E-04 0.473E-03
   0.707E+01 -.548E+02 -.646E+00   -.738E+01 0.605E+02 0.547E+00   0.312E+00 -.569E+01 0.940E-01   -.237E-04 -.492E-04 -.474E-03
   -.711E+01 -.547E+02 -.843E+00   0.742E+01 0.604E+02 0.746E+00   -.312E+00 -.569E+01 0.953E-01   -.155E-04 0.511E-04 0.482E-03
   0.707E+01 0.548E+02 -.646E+00   -.738E+01 -.605E+02 0.547E+00   0.312E+00 0.569E+01 0.940E-01   -.176E-04 0.479E-04 -.483E-03
   -.119E+02 -.277E+02 0.233E+02   0.124E+02 0.337E+02 -.259E+02   -.531E+00 -.592E+01 0.257E+01   0.168E-04 -.233E-04 0.278E-03
   0.115E+02 0.279E+02 0.235E+02   -.121E+02 -.338E+02 -.260E+02   0.488E+00 0.594E+01 0.258E+01   0.153E-04 -.237E-04 -.282E-03
   -.119E+02 0.277E+02 0.233E+02   0.124E+02 -.337E+02 -.259E+02   -.531E+00 0.592E+01 0.257E+01   0.125E-04 0.234E-04 0.270E-03
   0.115E+02 -.279E+02 0.235E+02   -.121E+02 0.338E+02 -.260E+02   0.488E+00 -.594E+01 0.258E+01   0.114E-04 0.234E-04 -.274E-03
   0.322E+01 0.243E+02 0.305E+02   -.248E+01 -.289E+02 -.352E+02   -.768E+00 0.463E+01 0.478E+01   0.437E-04 -.285E-04 0.210E-03
   -.399E+01 -.244E+02 0.304E+02   0.327E+01 0.290E+02 -.353E+02   0.686E+00 -.466E+01 0.480E+01   0.417E-04 -.239E-04 -.216E-03
   0.322E+01 -.243E+02 0.305E+02   -.248E+01 0.289E+02 -.352E+02   -.768E+00 -.463E+01 0.478E+01   0.351E-04 0.261E-04 0.203E-03
   -.399E+01 0.244E+02 0.304E+02   0.327E+01 -.290E+02 -.353E+02   0.686E+00 0.466E+01 0.480E+01   0.336E-04 0.217E-04 -.209E-03
   -.390E+02 0.872E+00 -.191E+02   0.438E+02 -.189E+01 0.238E+02   -.476E+01 0.101E+01 -.464E+01   0.611E-04 -.690E-04 0.583E-03
   0.388E+02 -.731E+00 -.190E+02   -.434E+02 0.169E+01 0.234E+02   0.468E+01 -.978E+00 -.450E+01   0.600E-04 -.676E-04 -.584E-03
   -.390E+02 -.872E+00 -.191E+02   0.438E+02 0.189E+01 0.238E+02   -.476E+01 -.101E+01 -.464E+01   0.626E-04 0.676E-04 0.578E-03
   0.388E+02 0.731E+00 -.190E+02   -.434E+02 -.169E+01 0.234E+02   0.468E+01 0.978E+00 -.450E+01   0.624E-04 0.662E-04 -.579E-03
   0.221E+02 -.365E+02 -.286E+02   -.230E+02 0.427E+02 0.320E+02   0.861E+00 -.614E+01 -.346E+01   -.580E-05 0.311E-05 0.671E-03
   -.218E+02 0.367E+02 -.287E+02   0.226E+02 -.428E+02 0.322E+02   -.803E+00 0.616E+01 -.347E+01   -.355E-05 -.206E-05 -.665E-03
   0.221E+02 0.365E+02 -.286E+02   -.230E+02 -.427E+02 0.320E+02   0.861E+00 0.614E+01 -.346E+01   -.156E-04 -.199E-06 0.666E-03
   -.218E+02 -.367E+02 -.287E+02   0.226E+02 0.428E+02 0.322E+02   -.803E+00 -.616E+01 -.347E+01   -.141E-04 0.462E-05 -.660E-03
   0.161E+02 0.322E+02 -.304E+02   -.156E+02 -.374E+02 0.351E+02   -.394E+00 0.529E+01 -.468E+01   -.125E-04 -.661E-04 0.683E-03
   -.153E+02 -.324E+02 -.307E+02   0.149E+02 0.376E+02 0.353E+02   0.475E+00 -.527E+01 -.466E+01   -.135E-04 -.577E-04 -.674E-03
   0.161E+02 -.322E+02 -.304E+02   -.156E+02 0.374E+02 0.351E+02   -.394E+00 -.529E+01 -.468E+01   -.226E-04 0.659E-04 0.677E-03
   -.153E+02 0.324E+02 -.307E+02   0.149E+02 -.376E+02 0.353E+02   0.475E+00 0.527E+01 -.466E+01   -.243E-04 0.578E-04 -.669E-03
   -.500E+02 0.446E+00 0.469E+02   0.547E+02 0.396E-01 -.499E+02   -.482E+01 -.485E+00 0.292E+01   -.557E-04 -.241E-03 0.170E-02
   0.522E+02 -.249E+00 0.458E+02   -.574E+02 -.187E+00 -.487E+02   0.507E+01 0.447E+00 0.295E+01   -.821E-04 -.238E-03 -.172E-02
   -.500E+02 -.446E+00 0.469E+02   0.547E+02 -.396E-01 -.499E+02   -.482E+01 0.485E+00 0.292E+01   -.820E-04 0.234E-03 0.165E-02
   0.522E+02 0.249E+00 0.458E+02   -.574E+02 0.187E+00 -.487E+02   0.507E+01 -.447E+00 0.295E+01   -.107E-03 0.231E-03 -.167E-02
   0.139E+03 0.198E+02 0.448E+01   -.166E+03 -.247E+02 -.202E+02   0.274E+02 0.495E+01 0.156E+02   0.219E-03 -.119E-03 0.299E-02
   -.141E+03 -.204E+02 0.359E+01   0.169E+03 0.255E+02 -.190E+02   -.277E+02 -.499E+01 0.155E+02   0.224E-03 -.116E-03 -.298E-02
   0.139E+03 -.198E+02 0.448E+01   -.166E+03 0.247E+02 -.202E+02   0.274E+02 -.495E+01 0.156E+02   0.175E-03 0.130E-03 0.295E-02
   -.141E+03 0.204E+02 0.358E+01   0.169E+03 -.255E+02 -.190E+02   -.277E+02 0.499E+01 0.155E+02   0.176E-03 0.127E-03 -.294E-02
   -.312E+02 0.530E+01 -.189E+01   0.306E+02 -.546E+01 0.177E+01   0.656E+00 0.156E+00 0.127E+00   -.400E-03 -.209E-03 -.487E-02
   0.307E+02 -.580E+01 -.337E+00   -.301E+02 0.593E+01 0.220E+00   -.627E+00 -.134E+00 0.102E+00   -.421E-03 -.204E-03 0.488E-02
   -.312E+02 -.530E+01 -.189E+01   0.306E+02 0.546E+01 0.177E+01   0.656E+00 -.156E+00 0.127E+00   -.266E-03 0.207E-03 -.482E-02
   0.307E+02 0.580E+01 -.337E+00   -.301E+02 -.593E+01 0.220E+00   -.627E+00 0.134E+00 0.102E+00   -.290E-03 0.201E-03 0.483E-02
 -----------------------------------------------------------------------------------------------
   0.406E-01 -.361E-03 -.869E+02   -.568E-13 -.373E-13 0.120E-12   -.326E-01 0.000E+00 0.868E+02   0.481E-03 -.199E-04 -.498E-05


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85554      3.24044      2.05292         0.015314      0.026128     -0.002665
      5.79340      4.41008      7.77832         0.032367      0.024978      0.007708
      7.21688      0.58482      2.05292         0.015314     -0.026128     -0.002665
      1.43206      7.06570      7.77832         0.032367     -0.024978      0.007708
      1.16321      1.78907      2.03720         0.099201      0.007407     -0.026411
      7.48597      5.86146      7.76259         0.104981     -0.005433      0.032354
      5.52454      2.03619      2.03720         0.099201     -0.007407     -0.026411
      3.12463      5.61433      7.76259         0.104981      0.005433      0.032354
      3.88391      5.58035      0.47905        -0.132175      0.038717      0.071655
      4.78864      2.07017      6.20445        -0.132278      0.037680     -0.076535
      8.24524      5.89543      0.47905        -0.132175     -0.038717      0.071655
      0.42730      1.75509      6.20445        -0.132278     -0.037680     -0.076535
      2.19588      7.04183      0.44383        -0.033534      0.060386     -0.030018
      6.47719      0.60869      6.16923        -0.039884      0.060630      0.028087
      6.55722      4.43396      0.44383        -0.033534     -0.060386     -0.030018
      2.11586      3.21657      6.16923        -0.039884     -0.060630      0.028087
      4.93649      4.93485      3.06032        -0.008945     -0.035442      0.098982
      3.69734      2.71567      8.78572        -0.010774     -0.025927     -0.108896
      0.57515      6.54093      3.06032        -0.008945      0.035442      0.098982
      8.05868      1.10959      8.78572        -0.010774      0.025927     -0.108896
      4.36084      4.87738      5.22096         0.023800     -0.058297     -0.122220
      4.24058      2.77314     10.94636         0.021906     -0.045413      0.125564
     -0.00050      6.59841      5.22096         0.023800      0.058297     -0.122220
      8.60192      1.05212     10.94636         0.021906      0.045413      0.125564
      2.35940      2.12406      1.73943        -0.052015     -0.074859     -0.015169
      6.29424      5.52646      7.46483        -0.082456     -0.042850     -0.012861
      6.72073      1.70120      1.73943        -0.052015      0.074859     -0.015169
      1.93291      5.94933      7.46483        -0.082456      0.042850     -0.012861
      2.80454      6.04831      0.95156         0.105589     -0.109406      0.022285
      5.86092      1.60222      6.67695         0.119386     -0.095538      0.005733
      7.16588      5.42748      0.95156         0.105589      0.109406      0.022285
      1.49958      2.22304      6.67695         0.119386      0.095538      0.005733
      4.67616      4.30298      4.13649        -0.011194      0.092190      0.030419
      3.94153      3.34754      9.86189        -0.009233      0.062092     -0.020385
      0.31482      7.17281      4.13649        -0.011194     -0.092190      0.030419
      8.30287      0.47772      9.86189        -0.009233     -0.062092     -0.020385
      2.97954      1.39735      1.17067        -0.059652      0.035802      0.037393
      5.68263      6.25318      6.89606        -0.058030      0.031946     -0.035753
      7.34088      2.42791      1.17067        -0.059652     -0.035802      0.037393
      1.32129      5.22261      6.89606        -0.058030     -0.031946     -0.035753
      2.36337      5.57205      1.85315         0.060240      0.012106     -0.065284
      6.28856      2.07847      7.57855         0.059557      0.009873      0.065004
      6.72471      5.90374      1.85315         0.060240     -0.012106     -0.065284
      1.92722      1.74679      7.57855         0.059557     -0.009873      0.065004
      4.73183      3.19589      4.11436        -0.000831      0.005828      0.000924
      3.88618      4.45464      9.83976        -0.000457      0.003822     -0.003324
      0.37050      0.62937      4.11436        -0.000831     -0.005828      0.000924
      8.24752      7.02115      9.83976        -0.000457     -0.003822     -0.003324
      0.69012      4.85159      3.46300        -0.025205      0.001551      0.011757
      7.93767      2.79893      9.18840        -0.023905     -0.003351     -0.009019
      5.05146      6.62420      3.46300        -0.025205     -0.001551      0.011757
      3.57633      1.02633      9.18840        -0.023905      0.003351     -0.009019
      0.71769      3.15247      3.13074        -0.036578      0.010317      0.018692
      7.91508      4.49805      8.85614        -0.031111     -0.005187     -0.002608
      5.07903      0.67279      3.13074        -0.036578     -0.010317      0.018692
      3.55374      6.97773      8.85614        -0.031111      0.005187     -0.002608
      1.35120      3.72703      4.60455         0.080149     -0.011859      0.085162
      7.25946      3.92350     10.32994         0.084192     -0.016789     -0.096819
      5.71254      0.09823      4.60455         0.080149      0.011859      0.085162
      2.89812      7.55229     10.32994         0.084192      0.016789     -0.096819
      7.91270      4.68042      4.99747         0.036608     -0.008944     -0.027063
      0.69207      2.97011     10.72287         0.029462     -0.001140      0.023985
      3.55136      6.79537      4.99747         0.036608      0.008944     -0.027063
      5.05341      0.85515     10.72287         0.029462      0.001140      0.023985
      8.09360      3.03149      5.17369         0.036637     -0.006062     -0.009585
      0.50853      4.61903     10.89909         0.038328     -0.019860      0.001595
      3.73226      0.79377      5.17369         0.036637      0.006062     -0.009585
      4.86987      6.85675     10.89909         0.038328      0.019860      0.001595
      0.60179      3.88174      3.88237        -0.150023      0.000424     -0.024719
      8.01971      3.76879      9.60776        -0.169406      0.010748      0.016784
      4.96312      7.59405      3.88237        -0.150023     -0.000424     -0.024719
      3.65837      0.05648      9.60776        -0.169406     -0.010748      0.016784
      8.01223      3.79255      4.47702         0.050991      0.023368     -0.082937
      0.60034      3.85797     10.20242         0.074455      0.031902      0.092543
      3.65090      0.03271      4.47702         0.050991     -0.023368     -0.082937
      4.96168      7.61781     10.20242         0.074455     -0.031902      0.092543
      4.71424      3.82033      1.26521        -0.002166      0.000136      0.003283
      3.94652      3.83020      6.99060        -0.003311     -0.001391     -0.007641
      0.35290      0.00493      1.26521        -0.002166     -0.000136      0.003283
      8.30785      7.64559      6.99060        -0.003311      0.001391     -0.007641
 -----------------------------------------------------------------------------------
    total drift:                                0.008412     -0.000381     -0.160206


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.61261658 eV

  energy  without entropy=     -482.62986868  energy(sigma->0) =     -482.61836728

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy =-0.8368152E-06 0.837E-06
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.3225185E-05-0.323E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   6/ 66
  Displacement:        2/  2
  Total:              12/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.01: real time    0.01
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   50.87: real time   51.01


----------------------------------------- Iteration   14(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.01
     EDDAV:  cpu time    5.06: real time    5.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.16: real time    5.17

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) :-0.3747636E-01  (-0.2364032E+00)
 number of electron     312.0020666 magnetization 
 augmentation part       51.5867680 magnetization 

 Broyden mixing:
  rms(total) = 0.12281E+00    rms(broyden)= 0.12275E+00
  rms(prec ) = 0.14004E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.43666944
  -Hartree energ DENC   =    -10133.27726623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32869216
  PAW double counting   =     28141.96150040   -28903.10213677
  entropy T*S    EENTRO =         0.01734372
  eigenvalues    EBANDS =     -2544.53075495
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.65009266 eV

  energy without entropy =     -482.66743637  energy(sigma->0) =     -482.65587390


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.99: real time    5.99
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.07: real time    6.08

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) : 0.1849093E-01  (-0.5663138E-02)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5855527 magnetization 

 Broyden mixing:
  rms(total) = 0.71028E-01    rms(broyden)= 0.71022E-01
  rms(prec ) = 0.80886E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0359
  2.0359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.43666944
  -Hartree energ DENC   =    -10133.25914164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32402772
  PAW double counting   =     28141.59402023   -28902.76292011
  entropy T*S    EENTRO =         0.01728041
  eigenvalues    EBANDS =     -2544.49739737
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.63160173 eV

  energy without entropy =     -482.64888214  energy(sigma->0) =     -482.63736187


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.39: real time    6.40
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.47: real time    6.48

 eigenvalue-minimisations  :  5472
 total energy-change (2. order) : 0.1024326E-01  (-0.1848838E-02)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5858808 magnetization 

 Broyden mixing:
  rms(total) = 0.17263E-01    rms(broyden)= 0.17254E-01
  rms(prec ) = 0.19399E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5232
  0.7621  2.2843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.43666944
  -Hartree energ DENC   =    -10133.23166956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32172496
  PAW double counting   =     28140.19693857   -28901.32896874
  entropy T*S    EENTRO =         0.01731670
  eigenvalues    EBANDS =     -2544.54922943
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62135847 eV

  energy without entropy =     -482.63867517  energy(sigma->0) =     -482.62713071


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.25: real time    6.25
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.32: real time    6.34

 eigenvalue-minimisations  :  5400
 total energy-change (2. order) : 0.2540111E-04  (-0.4820771E-03)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5858363 magnetization 

 Broyden mixing:
  rms(total) = 0.89236E-02    rms(broyden)= 0.89199E-02
  rms(prec ) = 0.10553E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3060
  2.2486  0.8347  0.8347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.43666944
  -Hartree energ DENC   =    -10133.24390793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32197078
  PAW double counting   =     28139.84687145   -28900.99163313
  entropy T*S    EENTRO =         0.01731706
  eigenvalues    EBANDS =     -2544.52448033
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62133307 eV

  energy without entropy =     -482.63865013  energy(sigma->0) =     -482.62710543


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.54: real time    5.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.61: real time    5.63

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.7338900E-04  (-0.5606413E-04)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5858715 magnetization 

 Broyden mixing:
  rms(total) = 0.48361E-02    rms(broyden)= 0.48347E-02
  rms(prec ) = 0.55489E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3704
  2.2474  1.2533  1.2533  0.7277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.43666944
  -Hartree energ DENC   =    -10133.24997246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32214415
  PAW double counting   =     28139.69412258   -28900.84343210
  entropy T*S    EENTRO =         0.01730133
  eigenvalues    EBANDS =     -2544.51395221
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62125968 eV

  energy without entropy =     -482.63856101  energy(sigma->0) =     -482.62702679


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.46: real time    6.46
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.53: real time    6.55

 eigenvalue-minimisations  :  5640
 total energy-change (2. order) :-0.4811884E-05  (-0.2165295E-04)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5858389 magnetization 

 Broyden mixing:
  rms(total) = 0.16551E-02    rms(broyden)= 0.16531E-02
  rms(prec ) = 0.20233E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3693
  2.3037  0.7472  1.2284  1.2284  1.3389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.43666944
  -Hartree energ DENC   =    -10133.26168913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32277896
  PAW double counting   =     28139.53239715   -28900.68138091
  entropy T*S    EENTRO =         0.01729687
  eigenvalues    EBANDS =     -2544.50319646
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62126450 eV

  energy without entropy =     -482.63856137  energy(sigma->0) =     -482.62703012


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   7)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.78: real time    5.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.86: real time    5.88

 eigenvalue-minimisations  :  4968
 total energy-change (2. order) :-0.4956324E-05  (-0.2673243E-05)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5858031 magnetization 

 Broyden mixing:
  rms(total) = 0.80741E-03    rms(broyden)= 0.80723E-03
  rms(prec ) = 0.10774E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4187
  2.2291  2.2291  1.2083  1.2083  0.9009  0.7364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.43666944
  -Hartree energ DENC   =    -10133.26387616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32279301
  PAW double counting   =     28139.47087863   -28900.62214897
  entropy T*S    EENTRO =         0.01729531
  eigenvalues    EBANDS =     -2544.49874031
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62126945 eV

  energy without entropy =     -482.63856476  energy(sigma->0) =     -482.62703455


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   8)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.55: real time    5.56
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.63: real time    5.64

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.1617865E-05  (-0.4130440E-06)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5858198 magnetization 

 Broyden mixing:
  rms(total) = 0.28196E-03    rms(broyden)= 0.28179E-03
  rms(prec ) = 0.44619E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4249
  2.4672  2.2725  1.2296  1.2296  1.0969  0.7545  0.9242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.43666944
  -Hartree energ DENC   =    -10133.26318870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32274021
  PAW double counting   =     28139.44296763   -28900.59358159
  entropy T*S    EENTRO =         0.01729599
  eigenvalues    EBANDS =     -2544.50003365
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62127107 eV

  energy without entropy =     -482.63856706  energy(sigma->0) =     -482.62703640


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   9)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.05: real time    6.05
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.09: real time    6.10

 eigenvalue-minimisations  :  5040
 total energy-change (2. order) :-0.3140804E-06  (-0.1077195E-06)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5858198 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.43666944
  -Hartree energ DENC   =    -10133.26384884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32278170
  PAW double counting   =     28139.44426235   -28900.59459957
  entropy T*S    EENTRO =         0.01729593
  eigenvalues    EBANDS =     -2544.49969200
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62127138 eV

  energy without entropy =     -482.63856732  energy(sigma->0) =     -482.62703669


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8745
   2-  1s   -505.8691
   3-  1s   -505.8691
   4-  1s   -505.8696
   5-  1s   -506.0473
   6-  1s   -506.0272
   7-  1s   -506.0232
   8-  1s   -506.0268
   9-  1s   -506.0301
  10-  1s   -506.0315
  11-  1s   -506.0319
  12-  1s   -506.0328
  13-  1s   -506.1470
  14-  1s   -506.1468
  15-  1s   -506.1461
  16-  1s   -506.1474
  17-  1s   -505.9693
  18-  1s   -505.9718
  19-  1s   -505.9767
  20-  1s   -505.9749
  21-  1s   -505.9135
  22-  1s   -505.9124
  23-  1s   -505.9182
  24-  1s   -505.9181
  25-  1s   -267.2733
  26-  1s   -267.2572
  27-  1s   -267.2557
  28-  1s   -267.2575
  29-  1s   -267.3733
  30-  1s   -267.3739
  31-  1s   -267.3735
  32-  1s   -267.3746
  33-  1s   -267.2715
  34-  1s   -267.2727
  35-  1s   -267.2773
  36-  1s   -267.2764
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3182
  70-  1s   -378.3147
  71-  1s   -378.3128
  72-  1s   -378.3137
  73-  1s   -376.6161
  74-  1s   -376.6144
  75-  1s   -376.6132
  76-  1s   -376.6130
  77-  1s  -9518.5336  2s  -1151.9784  2p   -997.6285  3s   -123.5637  3p    -77.7611
     
  78-  1s  -9518.5427  2s  -1151.9867  2p   -997.6370  3s   -123.5710  3p    -77.7684
     
  79-  1s  -9518.5471  2s  -1151.9911  2p   -997.6414  3s   -123.5756  3p    -77.7729
     
  80-  1s  -9518.5447  2s  -1151.9888  2p   -997.6390  3s   -123.5729  3p    -77.7703
     

 E-fermi :  -0.6836     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0686      2.00000
      2     -22.0252      2.00000
      3     -21.9414      2.00000
      4     -21.9390      2.00000
      5     -21.8681      2.00000
      6     -21.8624      2.00000
      7     -21.8344      2.00000
      8     -21.8226      2.00000
      9     -21.8069      2.00000
     10     -21.7881      2.00000
     11     -21.7768      2.00000
     12     -21.7638      2.00000
     13     -20.0420      2.00000
     14     -20.0352      2.00000
     15     -20.0314      2.00000
     16     -20.0310      2.00000
     17     -19.8457      2.00000
     18     -19.7949      2.00000
     19     -19.6584      2.00000
     20     -19.6539      2.00000
     21     -19.5996      2.00000
     22     -19.5813      2.00000
     23     -19.5556      2.00000
     24     -19.5420      2.00000
     25     -19.5176      2.00000
     26     -19.4681      2.00000
     27     -19.4672      2.00000
     28     -19.4650      2.00000
     29     -14.4701      2.00000
     30     -14.4685      2.00000
     31     -14.4617      2.00000
     32     -14.4608      2.00000
     33      -9.9369      2.00000
     34      -9.8829      2.00000
     35      -9.8640      2.00000
     36      -9.8055      2.00000
     37      -9.7416      2.00000
     38      -9.6708      2.00000
     39      -9.5971      2.00000
     40      -9.5912      2.00000
     41      -9.2705      2.00000
     42      -9.1545      2.00000
     43      -9.1320      2.00000
     44      -9.0394      2.00000
     45      -8.5991      2.00000
     46      -8.5971      2.00000
     47      -8.5914      2.00000
     48      -8.5708      2.00000
     49      -8.5225      2.00000
     50      -8.5206      2.00000
     51      -8.2624      2.00000
     52      -8.2450      2.00000
     53      -8.2321      2.00000
     54      -8.2248      2.00000
     55      -7.8150      2.00000
     56      -7.6453      2.00000
     57      -7.6277      2.00000
     58      -7.6089      2.00000
     59      -7.5382      2.00000
     60      -7.4433      2.00000
     61      -7.4297      2.00000
     62      -7.4203      2.00000
     63      -7.3516      2.00000
     64      -7.3358      2.00000
     65      -7.1528      2.00000
     66      -7.1367      2.00000
     67      -7.1295      2.00000
     68      -7.0485      2.00000
     69      -6.8069      2.00000
     70      -6.7710      2.00000
     71      -6.7397      2.00000
     72      -6.7284      2.00000
     73      -6.6532      2.00000
     74      -6.5489      2.00000
     75      -6.4864      2.00000
     76      -6.3978      2.00000
     77      -6.2667      2.00000
     78      -6.2083      2.00000
     79      -6.1107      2.00000
     80      -6.0833      2.00000
     81      -6.0536      2.00000
     82      -5.9074      2.00000
     83      -5.7570      2.00000
     84      -5.7151      2.00000
     85      -5.6808      2.00000
     86      -5.5973      2.00000
     87      -5.5749      2.00000
     88      -5.5549      2.00000
     89      -5.4942      2.00000
     90      -5.4469      2.00000
     91      -5.4167      2.00000
     92      -5.4010      2.00000
     93      -5.3013      2.00000
     94      -5.2335      2.00000
     95      -5.1425      2.00000
     96      -5.0653      2.00000
     97      -4.9865      2.00000
     98      -4.9594      2.00000
     99      -4.8244      2.00000
    100      -4.7695      2.00000
    101      -4.7545      2.00000
    102      -4.6326      2.00000
    103      -4.5846      2.00000
    104      -4.5681      2.00000
    105      -4.5177      2.00000
    106      -4.4811      2.00000
    107      -4.4384      2.00000
    108      -4.4182      2.00000
    109      -4.2594      2.00000
    110      -4.2418      2.00000
    111      -4.2030      2.00000
    112      -4.1348      2.00000
    113      -4.0984      2.00000
    114      -3.8951      2.00000
    115      -3.7718      2.00000
    116      -3.7653      2.00000
    117      -3.7453      2.00000
    118      -3.3497      2.00000
    119      -2.9819      2.00000
    120      -2.8442      2.00000
    121      -2.8105      2.00000
    122      -2.7224      2.00000
    123      -2.6720      2.00000
    124      -2.6624      2.00000
    125      -2.5919      2.00000
    126      -2.5062      2.00000
    127      -2.4764      2.00000
    128      -2.4438      2.00000
    129      -2.3615      2.00000
    130      -2.3129      2.00000
    131      -2.2927      2.00000
    132      -2.2899      2.00000
    133      -2.2034      2.00000
    134      -2.1681      2.00000
    135      -2.1084      2.00000
    136      -2.0872      2.00000
    137      -2.0755      2.00000
    138      -2.0561      2.00000
    139      -1.8707      2.00000
    140      -1.8641      2.00000
    141      -1.8268      2.00000
    142      -1.6525      2.00000
    143      -1.6405      2.00000
    144      -1.6299      2.00000
    145      -1.3512      2.00000
    146      -1.3057      2.00000
    147      -1.3047      2.00000
    148      -1.2422      2.00000
    149      -1.2408      2.00000
    150      -1.2141      2.00000
    151      -1.1644      2.00000
    152      -1.0572      2.00000
    153      -1.0272      2.00001
    154      -0.8153      2.06859
    155      -0.7471      1.87085
    156      -0.6974      1.23237
    157       3.5923      0.00000
    158       3.6312      0.00000
    159       3.6906      0.00000
    160       3.7605      0.00000
    161       3.7801      0.00000
    162       3.8886      0.00000
    163       4.0239      0.00000
    164       4.0725      0.00000
    165       4.1126      0.00000
    166       4.1250      0.00000
    167       4.2098      0.00000
    168       4.3903      0.00000
    169       4.6204      0.00000
    170       5.1050      0.00000
    171       5.7010      0.00000
    172       5.8613      0.00000
    173       6.0742      0.00000
    174       6.1408      0.00000
    175       6.3197      0.00000
    176       6.3988      0.00000
    177       6.5798      0.00000
    178       6.5991      0.00000
    179       6.7147      0.00000
    180       6.7674      0.00000
    181       6.8682      0.00000
    182       7.1127      0.00000
    183       7.1318      0.00000
    184       7.4109      0.00000
    185       7.4694      0.00000
    186       7.6081      0.00000
    187       7.7292      0.00000
    188       7.7432      0.00000
    189       7.8670      0.00000
    190       7.9219      0.00000
    191       8.0121      0.00000
    192       8.2312      0.00000
    193       8.2320      0.00000
    194       8.2652      0.00000
    195       8.3174      0.00000
    196       8.4375      0.00000
    197       8.5589      0.00000
    198       8.7075      0.00000
    199       8.7348      0.00000
    200       8.7651      0.00000
    201       8.9248      0.00000
    202       9.0862      0.00000
    203       9.2599      0.00000
    204       9.2759      0.00000
    205       9.2804      0.00000
    206       9.3792      0.00000
    207       9.4434      0.00000
    208       9.5963      0.00000
    209       9.7454      0.00000
    210       9.7468      0.00000
    211       9.7608      0.00000
    212       9.9043      0.00000
    213       9.9978      0.00000
    214      10.1725      0.00000
    215      10.1801      0.00000
    216      10.1912      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0424      2.00000
      2     -22.0041      2.00000
      3     -21.9822      2.00000
      4     -21.9598      2.00000
      5     -21.8550      2.00000
      6     -21.8504      2.00000
      7     -21.8351      2.00000
      8     -21.8273      2.00000
      9     -21.8053      2.00000
     10     -21.7963      2.00000
     11     -21.7774      2.00000
     12     -21.7675      2.00000
     13     -20.0394      2.00000
     14     -20.0350      2.00000
     15     -20.0330      2.00000
     16     -20.0315      2.00000
     17     -19.8036      2.00000
     18     -19.7601      2.00000
     19     -19.7127      2.00000
     20     -19.6906      2.00000
     21     -19.5784      2.00000
     22     -19.5607      2.00000
     23     -19.5498      2.00000
     24     -19.5414      2.00000
     25     -19.5148      2.00000
     26     -19.4889      2.00000
     27     -19.4733      2.00000
     28     -19.4711      2.00000
     29     -14.4684      2.00000
     30     -14.4666      2.00000
     31     -14.4633      2.00000
     32     -14.4624      2.00000
     33      -9.9207      2.00000
     34      -9.8908      2.00000
     35      -9.8386      2.00000
     36      -9.8099      2.00000
     37      -9.7196      2.00000
     38      -9.6564      2.00000
     39      -9.6429      2.00000
     40      -9.6176      2.00000
     41      -9.2399      2.00000
     42      -9.1830      2.00000
     43      -9.0586      2.00000
     44      -9.0251      2.00000
     45      -8.6125      2.00000
     46      -8.6032      2.00000
     47      -8.5886      2.00000
     48      -8.5780      2.00000
     49      -8.4768      2.00000
     50      -8.4175      2.00000
     51      -8.3005      2.00000
     52      -8.2592      2.00000
     53      -8.2432      2.00000
     54      -8.1905      2.00000
     55      -8.1110      2.00000
     56      -7.9646      2.00000
     57      -7.5917      2.00000
     58      -7.5275      2.00000
     59      -7.4514      2.00000
     60      -7.4197      2.00000
     61      -7.4177      2.00000
     62      -7.3909      2.00000
     63      -7.3869      2.00000
     64      -7.3543      2.00000
     65      -7.1430      2.00000
     66      -7.1296      2.00000
     67      -7.0800      2.00000
     68      -7.0573      2.00000
     69      -6.7838      2.00000
     70      -6.7305      2.00000
     71      -6.6846      2.00000
     72      -6.6365      2.00000
     73      -6.5884      2.00000
     74      -6.5625      2.00000
     75      -6.4232      2.00000
     76      -6.3955      2.00000
     77      -6.3085      2.00000
     78      -6.2472      2.00000
     79      -6.2133      2.00000
     80      -6.1391      2.00000
     81      -5.9825      2.00000
     82      -5.8484      2.00000
     83      -5.8421      2.00000
     84      -5.7265      2.00000
     85      -5.6896      2.00000
     86      -5.6153      2.00000
     87      -5.5820      2.00000
     88      -5.5561      2.00000
     89      -5.5073      2.00000
     90      -5.4898      2.00000
     91      -5.4274      2.00000
     92      -5.4164      2.00000
     93      -5.1943      2.00000
     94      -5.1608      2.00000
     95      -5.1478      2.00000
     96      -5.0741      2.00000
     97      -4.8645      2.00000
     98      -4.8113      2.00000
     99      -4.7854      2.00000
    100      -4.6897      2.00000
    101      -4.6790      2.00000
    102      -4.6261      2.00000
    103      -4.6231      2.00000
    104      -4.5679      2.00000
    105      -4.5639      2.00000
    106      -4.5110      2.00000
    107      -4.4943      2.00000
    108      -4.4365      2.00000
    109      -4.2492      2.00000
    110      -4.2280      2.00000
    111      -4.1588      2.00000
    112      -4.1432      2.00000
    113      -4.1027      2.00000
    114      -4.0429      2.00000
    115      -4.0229      2.00000
    116      -3.9775      2.00000
    117      -3.6306      2.00000
    118      -3.2888      2.00000
    119      -3.2722      2.00000
    120      -3.1068      2.00000
    121      -2.6445      2.00000
    122      -2.6416      2.00000
    123      -2.5920      2.00000
    124      -2.5396      2.00000
    125      -2.4780      2.00000
    126      -2.4320      2.00000
    127      -2.3991      2.00000
    128      -2.3958      2.00000
    129      -2.3097      2.00000
    130      -2.2711      2.00000
    131      -2.2418      2.00000
    132      -2.2003      2.00000
    133      -2.1925      2.00000
    134      -2.1639      2.00000
    135      -2.1458      2.00000
    136      -2.1197      2.00000
    137      -2.0771      2.00000
    138      -2.0138      2.00000
    139      -1.9761      2.00000
    140      -1.8598      2.00000
    141      -1.8553      2.00000
    142      -1.7259      2.00000
    143      -1.6653      2.00000
    144      -1.6583      2.00000
    145      -1.3635      2.00000
    146      -1.2936      2.00000
    147      -1.2849      2.00000
    148      -1.2704      2.00000
    149      -1.1875      2.00000
    150      -1.1797      2.00000
    151      -1.0918      2.00000
    152      -1.0404      2.00001
    153      -0.9921      2.00011
    154      -0.9053      2.00744
    155      -0.8499      2.04030
    156      -0.8214      2.06505
    157       3.6017      0.00000
    158       3.6722      0.00000
    159       3.7480      0.00000
    160       3.8138      0.00000
    161       3.8457      0.00000
    162       3.8709      0.00000
    163       3.9501      0.00000
    164       3.9855      0.00000
    165       4.0912      0.00000
    166       4.1515      0.00000
    167       4.2189      0.00000
    168       4.3322      0.00000
    169       4.8242      0.00000
    170       5.2864      0.00000
    171       5.2960      0.00000
    172       5.6501      0.00000
    173       6.0306      0.00000
    174       6.0921      0.00000
    175       6.2619      0.00000
    176       6.3020      0.00000
    177       6.5866      0.00000
    178       6.6062      0.00000
    179       6.7465      0.00000
    180       6.8537      0.00000
    181       6.9325      0.00000
    182       7.0520      0.00000
    183       7.1391      0.00000
    184       7.2962      0.00000
    185       7.4432      0.00000
    186       7.5839      0.00000
    187       7.6265      0.00000
    188       7.8729      0.00000
    189       7.9652      0.00000
    190       7.9945      0.00000
    191       8.1633      0.00000
    192       8.1969      0.00000
    193       8.3445      0.00000
    194       8.4212      0.00000
    195       8.4653      0.00000
    196       8.5284      0.00000
    197       8.6291      0.00000
    198       8.7011      0.00000
    199       8.7925      0.00000
    200       8.9027      0.00000
    201       9.0014      0.00000
    202       9.1244      0.00000
    203       9.1615      0.00000
    204       9.2237      0.00000
    205       9.2468      0.00000
    206       9.2976      0.00000
    207       9.3232      0.00000
    208       9.5384      0.00000
    209       9.6535      0.00000
    210       9.7193      0.00000
    211       9.9644      0.00000
    212      10.0204      0.00000
    213      10.0685      0.00000
    214      10.0990      0.00000
    215      10.1419      0.00000
    216      10.1607      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0382      2.00000
      2     -22.0114      2.00000
      3     -21.9325      2.00000
      4     -21.9307      2.00000
      5     -21.8982      2.00000
      6     -21.8899      2.00000
      7     -21.8292      2.00000
      8     -21.8224      2.00000
      9     -21.8055      2.00000
     10     -21.7965      2.00000
     11     -21.7825      2.00000
     12     -21.7699      2.00000
     13     -20.0372      2.00000
     14     -20.0339      2.00000
     15     -20.0317      2.00000
     16     -20.0310      2.00000
     17     -19.8129      2.00000
     18     -19.7780      2.00000
     19     -19.6555      2.00000
     20     -19.6462      2.00000
     21     -19.6373      2.00000
     22     -19.6329      2.00000
     23     -19.5345      2.00000
     24     -19.5299      2.00000
     25     -19.4984      2.00000
     26     -19.4781      2.00000
     27     -19.4730      2.00000
     28     -19.4707      2.00000
     29     -14.4683      2.00000
     30     -14.4667      2.00000
     31     -14.4630      2.00000
     32     -14.4625      2.00000
     33      -9.8450      2.00000
     34      -9.7943      2.00000
     35      -9.7737      2.00000
     36      -9.7057      2.00000
     37      -9.6745      2.00000
     38      -9.6379      2.00000
     39      -9.5733      2.00000
     40      -9.5266      2.00000
     41      -9.4233      2.00000
     42      -9.2919      2.00000
     43      -9.2461      2.00000
     44      -9.2059      2.00000
     45      -8.7078      2.00000
     46      -8.6970      2.00000
     47      -8.5789      2.00000
     48      -8.5743      2.00000
     49      -8.4443      2.00000
     50      -8.4295      2.00000
     51      -8.2650      2.00000
     52      -8.2584      2.00000
     53      -8.2115      2.00000
     54      -8.1838      2.00000
     55      -8.0537      2.00000
     56      -7.9382      2.00000
     57      -7.5537      2.00000
     58      -7.5183      2.00000
     59      -7.4891      2.00000
     60      -7.4625      2.00000
     61      -7.4226      2.00000
     62      -7.3788      2.00000
     63      -7.3587      2.00000
     64      -7.3421      2.00000
     65      -7.1015      2.00000
     66      -7.0998      2.00000
     67      -7.0729      2.00000
     68      -7.0374      2.00000
     69      -6.7313      2.00000
     70      -6.6757      2.00000
     71      -6.6703      2.00000
     72      -6.6221      2.00000
     73      -6.5951      2.00000
     74      -6.5841      2.00000
     75      -6.4894      2.00000
     76      -6.4872      2.00000
     77      -6.3069      2.00000
     78      -6.3004      2.00000
     79      -6.2258      2.00000
     80      -6.2190      2.00000
     81      -6.0017      2.00000
     82      -5.9196      2.00000
     83      -5.7781      2.00000
     84      -5.7505      2.00000
     85      -5.6534      2.00000
     86      -5.5922      2.00000
     87      -5.5789      2.00000
     88      -5.5466      2.00000
     89      -5.5098      2.00000
     90      -5.4599      2.00000
     91      -5.4101      2.00000
     92      -5.3716      2.00000
     93      -5.2121      2.00000
     94      -5.1965      2.00000
     95      -5.0992      2.00000
     96      -5.0971      2.00000
     97      -4.8513      2.00000
     98      -4.8308      2.00000
     99      -4.7707      2.00000
    100      -4.7234      2.00000
    101      -4.6753      2.00000
    102      -4.6626      2.00000
    103      -4.6107      2.00000
    104      -4.5609      2.00000
    105      -4.5473      2.00000
    106      -4.5116      2.00000
    107      -4.4843      2.00000
    108      -4.4484      2.00000
    109      -4.2611      2.00000
    110      -4.2400      2.00000
    111      -4.2059      2.00000
    112      -4.2015      2.00000
    113      -4.1586      2.00000
    114      -4.0601      2.00000
    115      -4.0562      2.00000
    116      -4.0011      2.00000
    117      -3.4906      2.00000
    118      -3.2132      2.00000
    119      -3.0641      2.00000
    120      -2.9916      2.00000
    121      -2.6187      2.00000
    122      -2.6126      2.00000
    123      -2.5439      2.00000
    124      -2.5335      2.00000
    125      -2.4466      2.00000
    126      -2.4228      2.00000
    127      -2.4096      2.00000
    128      -2.3034      2.00000
    129      -2.3016      2.00000
    130      -2.2631      2.00000
    131      -2.2506      2.00000
    132      -2.1938      2.00000
    133      -2.1840      2.00000
    134      -2.1652      2.00000
    135      -2.1163      2.00000
    136      -2.1046      2.00000
    137      -2.0180      2.00000
    138      -2.0157      2.00000
    139      -1.9462      2.00000
    140      -1.9214      2.00000
    141      -1.8352      2.00000
    142      -1.8169      2.00000
    143      -1.7739      2.00000
    144      -1.7214      2.00000
    145      -1.4766      2.00000
    146      -1.4472      2.00000
    147      -1.2739      2.00000
    148      -1.2669      2.00000
    149      -1.1770      2.00000
    150      -1.1456      2.00000
    151      -1.0649      2.00000
    152      -1.0284      2.00001
    153      -1.0065      2.00005
    154      -0.8848      2.01538
    155      -0.8640      2.02853
    156      -0.8226      2.06424
    157       3.5486      0.00000
    158       3.5729      0.00000
    159       3.7203      0.00000
    160       3.7576      0.00000
    161       3.7993      0.00000
    162       3.8606      0.00000
    163       3.9230      0.00000
    164       3.9592      0.00000
    165       4.1969      0.00000
    166       4.2050      0.00000
    167       4.2860      0.00000
    168       4.3667      0.00000
    169       4.9113      0.00000
    170       5.3502      0.00000
    171       5.5835      0.00000
    172       5.7680      0.00000
    173       6.0297      0.00000
    174       6.1449      0.00000
    175       6.1590      0.00000
    176       6.3169      0.00000
    177       6.3384      0.00000
    178       6.4099      0.00000
    179       6.5732      0.00000
    180       6.7101      0.00000
    181       6.9487      0.00000
    182       6.9758      0.00000
    183       7.1234      0.00000
    184       7.1963      0.00000
    185       7.6624      0.00000
    186       7.6808      0.00000
    187       7.8115      0.00000
    188       7.9210      0.00000
    189       7.9335      0.00000
    190       8.0559      0.00000
    191       8.0908      0.00000
    192       8.1272      0.00000
    193       8.2229      0.00000
    194       8.2394      0.00000
    195       8.3939      0.00000
    196       8.5068      0.00000
    197       8.5410      0.00000
    198       8.6670      0.00000
    199       8.8127      0.00000
    200       8.8994      0.00000
    201       8.9015      0.00000
    202       9.0837      0.00000
    203       9.1820      0.00000
    204       9.2043      0.00000
    205       9.2534      0.00000
    206       9.4724      0.00000
    207       9.5542      0.00000
    208       9.6821      0.00000
    209       9.7513      0.00000
    210       9.8044      0.00000
    211       9.8850      0.00000
    212       9.9212      0.00000
    213       9.9900      0.00000
    214      10.0920      0.00000
    215      10.1249      0.00000
    216      10.2169      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0165      2.00000
      2     -21.9936      2.00000
      3     -21.9651      2.00000
      4     -21.9521      2.00000
      5     -21.8779      2.00000
      6     -21.8707      2.00000
      7     -21.8425      2.00000
      8     -21.8316      2.00000
      9     -21.8112      2.00000
     10     -21.7975      2.00000
     11     -21.7816      2.00000
     12     -21.7720      2.00000
     13     -20.0364      2.00000
     14     -20.0336      2.00000
     15     -20.0323      2.00000
     16     -20.0308      2.00000
     17     -19.7778      2.00000
     18     -19.7492      2.00000
     19     -19.6997      2.00000
     20     -19.6827      2.00000
     21     -19.6024      2.00000
     22     -19.6016      2.00000
     23     -19.5474      2.00000
     24     -19.5443      2.00000
     25     -19.5052      2.00000
     26     -19.5013      2.00000
     27     -19.4686      2.00000
     28     -19.4634      2.00000
     29     -14.4676      2.00000
     30     -14.4657      2.00000
     31     -14.4636      2.00000
     32     -14.4630      2.00000
     33      -9.8352      2.00000
     34      -9.8052      2.00000
     35      -9.7550      2.00000
     36      -9.7151      2.00000
     37      -9.6383      2.00000
     38      -9.6274      2.00000
     39      -9.5851      2.00000
     40      -9.5588      2.00000
     41      -9.3861      2.00000
     42      -9.2990      2.00000
     43      -9.2659      2.00000
     44      -9.2220      2.00000
     45      -8.7165      2.00000
     46      -8.7084      2.00000
     47      -8.5839      2.00000
     48      -8.5777      2.00000
     49      -8.4116      2.00000
     50      -8.3595      2.00000
     51      -8.3030      2.00000
     52      -8.2776      2.00000
     53      -8.2110      2.00000
     54      -8.1344      2.00000
     55      -8.1129      2.00000
     56      -7.9872      2.00000
     57      -7.5382      2.00000
     58      -7.5196      2.00000
     59      -7.4927      2.00000
     60      -7.4697      2.00000
     61      -7.3994      2.00000
     62      -7.3751      2.00000
     63      -7.3624      2.00000
     64      -7.3451      2.00000
     65      -7.0972      2.00000
     66      -7.0914      2.00000
     67      -7.0757      2.00000
     68      -7.0472      2.00000
     69      -6.7525      2.00000
     70      -6.6878      2.00000
     71      -6.6770      2.00000
     72      -6.6445      2.00000
     73      -6.5746      2.00000
     74      -6.5548      2.00000
     75      -6.4784      2.00000
     76      -6.4291      2.00000
     77      -6.3275      2.00000
     78      -6.3090      2.00000
     79      -6.2451      2.00000
     80      -6.2012      2.00000
     81      -5.9879      2.00000
     82      -5.9260      2.00000
     83      -5.8106      2.00000
     84      -5.7785      2.00000
     85      -5.6401      2.00000
     86      -5.6079      2.00000
     87      -5.5732      2.00000
     88      -5.5388      2.00000
     89      -5.5027      2.00000
     90      -5.4836      2.00000
     91      -5.4159      2.00000
     92      -5.3641      2.00000
     93      -5.2235      2.00000
     94      -5.1644      2.00000
     95      -5.1186      2.00000
     96      -5.1038      2.00000
     97      -4.8874      2.00000
     98      -4.8294      2.00000
     99      -4.7766      2.00000
    100      -4.7371      2.00000
    101      -4.6965      2.00000
    102      -4.6691      2.00000
    103      -4.6240      2.00000
    104      -4.6124      2.00000
    105      -4.5827      2.00000
    106      -4.5132      2.00000
    107      -4.4615      2.00000
    108      -4.4252      2.00000
    109      -4.2661      2.00000
    110      -4.2476      2.00000
    111      -4.2396      2.00000
    112      -4.2159      2.00000
    113      -4.1129      2.00000
    114      -4.0390      2.00000
    115      -4.0105      2.00000
    116      -3.8814      2.00000
    117      -3.3345      2.00000
    118      -3.1318      2.00000
    119      -2.9353      2.00000
    120      -2.8810      2.00000
    121      -2.8047      2.00000
    122      -2.7640      2.00000
    123      -2.6220      2.00000
    124      -2.5355      2.00000
    125      -2.4781      2.00000
    126      -2.4230      2.00000
    127      -2.3660      2.00000
    128      -2.3341      2.00000
    129      -2.2972      2.00000
    130      -2.2725      2.00000
    131      -2.2447      2.00000
    132      -2.2128      2.00000
    133      -2.1750      2.00000
    134      -2.1127      2.00000
    135      -2.0771      2.00000
    136      -2.0486      2.00000
    137      -2.0134      2.00000
    138      -1.9905      2.00000
    139      -1.9602      2.00000
    140      -1.9298      2.00000
    141      -1.8605      2.00000
    142      -1.7996      2.00000
    143      -1.7551      2.00000
    144      -1.7381      2.00000
    145      -1.4823      2.00000
    146      -1.4483      2.00000
    147      -1.3470      2.00000
    148      -1.2883      2.00000
    149      -1.2333      2.00000
    150      -1.1686      2.00000
    151      -1.1325      2.00000
    152      -1.1054      2.00000
    153      -0.9571      2.00076
    154      -0.8914      2.01229
    155      -0.8293      2.05902
    156      -0.7741      2.02481
    157       3.5949      0.00000
    158       3.6405      0.00000
    159       3.7019      0.00000
    160       3.7595      0.00000
    161       3.8237      0.00000
    162       3.8756      0.00000
    163       3.9043      0.00000
    164       3.9470      0.00000
    165       4.1306      0.00000
    166       4.2128      0.00000
    167       4.2588      0.00000
    168       4.3309      0.00000
    169       5.0689      0.00000
    170       5.4350      0.00000
    171       5.5043      0.00000
    172       5.7119      0.00000
    173       5.8479      0.00000
    174       5.9910      0.00000
    175       6.0469      0.00000
    176       6.1668      0.00000
    177       6.3467      0.00000
    178       6.3981      0.00000
    179       6.4605      0.00000
    180       6.6039      0.00000
    181       7.0562      0.00000
    182       7.1061      0.00000
    183       7.2683      0.00000
    184       7.3399      0.00000
    185       7.6645      0.00000
    186       7.7633      0.00000
    187       7.8533      0.00000
    188       7.9512      0.00000
    189       8.0367      0.00000
    190       8.0690      0.00000
    191       8.1403      0.00000
    192       8.2204      0.00000
    193       8.3417      0.00000
    194       8.3695      0.00000
    195       8.4282      0.00000
    196       8.4791      0.00000
    197       8.6135      0.00000
    198       8.6660      0.00000
    199       8.8265      0.00000
    200       8.9432      0.00000
    201       9.0516      0.00000
    202       9.1145      0.00000
    203       9.1676      0.00000
    204       9.2759      0.00000
    205       9.3032      0.00000
    206       9.4132      0.00000
    207       9.5106      0.00000
    208       9.5724      0.00000
    209       9.6627      0.00000
    210       9.7450      0.00000
    211       9.8159      0.00000
    212       9.8998      0.00000
    213       9.9862      0.00000
    214      10.0337      0.00000
    215      10.1079      0.00000
    216      10.1511      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0424      2.00000
      2     -22.0041      2.00000
      3     -21.9821      2.00000
      4     -21.9598      2.00000
      5     -21.8557      2.00000
      6     -21.8495      2.00000
      7     -21.8344      2.00000
      8     -21.8284      2.00000
      9     -21.8056      2.00000
     10     -21.7955      2.00000
     11     -21.7779      2.00000
     12     -21.7674      2.00000
     13     -20.0393      2.00000
     14     -20.0352      2.00000
     15     -20.0329      2.00000
     16     -20.0314      2.00000
     17     -19.8036      2.00000
     18     -19.7601      2.00000
     19     -19.7127      2.00000
     20     -19.6906      2.00000
     21     -19.5784      2.00000
     22     -19.5607      2.00000
     23     -19.5498      2.00000
     24     -19.5414      2.00000
     25     -19.5148      2.00000
     26     -19.4889      2.00000
     27     -19.4733      2.00000
     28     -19.4711      2.00000
     29     -14.4684      2.00000
     30     -14.4666      2.00000
     31     -14.4633      2.00000
     32     -14.4623      2.00000
     33      -9.9207      2.00000
     34      -9.8908      2.00000
     35      -9.8386      2.00000
     36      -9.8099      2.00000
     37      -9.7195      2.00000
     38      -9.6565      2.00000
     39      -9.6429      2.00000
     40      -9.6177      2.00000
     41      -9.2398      2.00000
     42      -9.1826      2.00000
     43      -9.0591      2.00000
     44      -9.0251      2.00000
     45      -8.6127      2.00000
     46      -8.6030      2.00000
     47      -8.5884      2.00000
     48      -8.5782      2.00000
     49      -8.4771      2.00000
     50      -8.4168      2.00000
     51      -8.3003      2.00000
     52      -8.2596      2.00000
     53      -8.2438      2.00000
     54      -8.1902      2.00000
     55      -8.1111      2.00000
     56      -7.9646      2.00000
     57      -7.5918      2.00000
     58      -7.5270      2.00000
     59      -7.4518      2.00000
     60      -7.4195      2.00000
     61      -7.4174      2.00000
     62      -7.3912      2.00000
     63      -7.3869      2.00000
     64      -7.3544      2.00000
     65      -7.1428      2.00000
     66      -7.1298      2.00000
     67      -7.0800      2.00000
     68      -7.0572      2.00000
     69      -6.7839      2.00000
     70      -6.7306      2.00000
     71      -6.6844      2.00000
     72      -6.6358      2.00000
     73      -6.5892      2.00000
     74      -6.5632      2.00000
     75      -6.4227      2.00000
     76      -6.3965      2.00000
     77      -6.3063      2.00000
     78      -6.2481      2.00000
     79      -6.2131      2.00000
     80      -6.1392      2.00000
     81      -5.9828      2.00000
     82      -5.8482      2.00000
     83      -5.8422      2.00000
     84      -5.7264      2.00000
     85      -5.6895      2.00000
     86      -5.6152      2.00000
     87      -5.5819      2.00000
     88      -5.5560      2.00000
     89      -5.5069      2.00000
     90      -5.4906      2.00000
     91      -5.4279      2.00000
     92      -5.4156      2.00000
     93      -5.1943      2.00000
     94      -5.1609      2.00000
     95      -5.1477      2.00000
     96      -5.0741      2.00000
     97      -4.8650      2.00000
     98      -4.8107      2.00000
     99      -4.7853      2.00000
    100      -4.6896      2.00000
    101      -4.6787      2.00000
    102      -4.6260      2.00000
    103      -4.6235      2.00000
    104      -4.5683      2.00000
    105      -4.5642      2.00000
    106      -4.5106      2.00000
    107      -4.4941      2.00000
    108      -4.4367      2.00000
    109      -4.2499      2.00000
    110      -4.2270      2.00000
    111      -4.1588      2.00000
    112      -4.1429      2.00000
    113      -4.1029      2.00000
    114      -4.0443      2.00000
    115      -4.0218      2.00000
    116      -3.9776      2.00000
    117      -3.6307      2.00000
    118      -3.2886      2.00000
    119      -3.2718      2.00000
    120      -3.1073      2.00000
    121      -2.6444      2.00000
    122      -2.6420      2.00000
    123      -2.5922      2.00000
    124      -2.5393      2.00000
    125      -2.4776      2.00000
    126      -2.4315      2.00000
    127      -2.3997      2.00000
    128      -2.3961      2.00000
    129      -2.3094      2.00000
    130      -2.2705      2.00000
    131      -2.2416      2.00000
    132      -2.2008      2.00000
    133      -2.1933      2.00000
    134      -2.1644      2.00000
    135      -2.1444      2.00000
    136      -2.1205      2.00000
    137      -2.0773      2.00000
    138      -2.0136      2.00000
    139      -1.9754      2.00000
    140      -1.8601      2.00000
    141      -1.8552      2.00000
    142      -1.7253      2.00000
    143      -1.6654      2.00000
    144      -1.6587      2.00000
    145      -1.3637      2.00000
    146      -1.2935      2.00000
    147      -1.2852      2.00000
    148      -1.2699      2.00000
    149      -1.1875      2.00000
    150      -1.1800      2.00000
    151      -1.0919      2.00000
    152      -1.0395      2.00001
    153      -0.9926      2.00011
    154      -0.9057      2.00733
    155      -0.8496      2.04063
    156      -0.8215      2.06500
    157       3.6016      0.00000
    158       3.6723      0.00000
    159       3.7485      0.00000
    160       3.8136      0.00000
    161       3.8453      0.00000
    162       3.8709      0.00000
    163       3.9501      0.00000
    164       3.9854      0.00000
    165       4.0916      0.00000
    166       4.1514      0.00000
    167       4.2186      0.00000
    168       4.3324      0.00000
    169       4.8241      0.00000
    170       5.2868      0.00000
    171       5.2959      0.00000
    172       5.6496      0.00000
    173       6.0297      0.00000
    174       6.0924      0.00000
    175       6.2627      0.00000
    176       6.3035      0.00000
    177       6.5865      0.00000
    178       6.6044      0.00000
    179       6.7461      0.00000
    180       6.8538      0.00000
    181       6.9330      0.00000
    182       7.0518      0.00000
    183       7.1399      0.00000
    184       7.2962      0.00000
    185       7.4426      0.00000
    186       7.5848      0.00000
    187       7.6259      0.00000
    188       7.8723      0.00000
    189       7.9654      0.00000
    190       7.9947      0.00000
    191       8.1632      0.00000
    192       8.1970      0.00000
    193       8.3441      0.00000
    194       8.4214      0.00000
    195       8.4650      0.00000
    196       8.5285      0.00000
    197       8.6293      0.00000
    198       8.7026      0.00000
    199       8.7913      0.00000
    200       8.9024      0.00000
    201       9.0016      0.00000
    202       9.1243      0.00000
    203       9.1622      0.00000
    204       9.2232      0.00000
    205       9.2470      0.00000
    206       9.2979      0.00000
    207       9.3235      0.00000
    208       9.5387      0.00000
    209       9.6528      0.00000
    210       9.7175      0.00000
    211       9.9644      0.00000
    212      10.0208      0.00000
    213      10.0676      0.00000
    214      10.0995      0.00000
    215      10.1431      0.00000
    216      10.1597      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0163      2.00000
      2     -21.9933      2.00000
      3     -21.9657      2.00000
      4     -21.9522      2.00000
      5     -21.8763      2.00000
      6     -21.8729      2.00000
      7     -21.8387      2.00000
      8     -21.8341      2.00000
      9     -21.8108      2.00000
     10     -21.7982      2.00000
     11     -21.7817      2.00000
     12     -21.7718      2.00000
     13     -20.0363      2.00000
     14     -20.0340      2.00000
     15     -20.0320      2.00000
     16     -20.0309      2.00000
     17     -19.7781      2.00000
     18     -19.7491      2.00000
     19     -19.6996      2.00000
     20     -19.6823      2.00000
     21     -19.6030      2.00000
     22     -19.6013      2.00000
     23     -19.5476      2.00000
     24     -19.5441      2.00000
     25     -19.5063      2.00000
     26     -19.5002      2.00000
     27     -19.4686      2.00000
     28     -19.4634      2.00000
     29     -14.4676      2.00000
     30     -14.4656      2.00000
     31     -14.4637      2.00000
     32     -14.4630      2.00000
     33      -9.8354      2.00000
     34      -9.8048      2.00000
     35      -9.7554      2.00000
     36      -9.7154      2.00000
     37      -9.6386      2.00000
     38      -9.6263      2.00000
     39      -9.5845      2.00000
     40      -9.5596      2.00000
     41      -9.3861      2.00000
     42      -9.3001      2.00000
     43      -9.2655      2.00000
     44      -9.2217      2.00000
     45      -8.7202      2.00000
     46      -8.7049      2.00000
     47      -8.5862      2.00000
     48      -8.5749      2.00000
     49      -8.4112      2.00000
     50      -8.3603      2.00000
     51      -8.3025      2.00000
     52      -8.2774      2.00000
     53      -8.2101      2.00000
     54      -8.1349      2.00000
     55      -8.1136      2.00000
     56      -7.9865      2.00000
     57      -7.5396      2.00000
     58      -7.5191      2.00000
     59      -7.4930      2.00000
     60      -7.4693      2.00000
     61      -7.3980      2.00000
     62      -7.3759      2.00000
     63      -7.3635      2.00000
     64      -7.3442      2.00000
     65      -7.0974      2.00000
     66      -7.0904      2.00000
     67      -7.0767      2.00000
     68      -7.0470      2.00000
     69      -6.7528      2.00000
     70      -6.6890      2.00000
     71      -6.6780      2.00000
     72      -6.6458      2.00000
     73      -6.5736      2.00000
     74      -6.5542      2.00000
     75      -6.4771      2.00000
     76      -6.4303      2.00000
     77      -6.3230      2.00000
     78      -6.3080      2.00000
     79      -6.2462      2.00000
     80      -6.2041      2.00000
     81      -5.9880      2.00000
     82      -5.9257      2.00000
     83      -5.8111      2.00000
     84      -5.7777      2.00000
     85      -5.6405      2.00000
     86      -5.6077      2.00000
     87      -5.5732      2.00000
     88      -5.5389      2.00000
     89      -5.5024      2.00000
     90      -5.4842      2.00000
     91      -5.4160      2.00000
     92      -5.3637      2.00000
     93      -5.2237      2.00000
     94      -5.1634      2.00000
     95      -5.1183      2.00000
     96      -5.1048      2.00000
     97      -4.8885      2.00000
     98      -4.8289      2.00000
     99      -4.7761      2.00000
    100      -4.7393      2.00000
    101      -4.6953      2.00000
    102      -4.6681      2.00000
    103      -4.6253      2.00000
    104      -4.6111      2.00000
    105      -4.5832      2.00000
    106      -4.5122      2.00000
    107      -4.4623      2.00000
    108      -4.4253      2.00000
    109      -4.2647      2.00000
    110      -4.2475      2.00000
    111      -4.2401      2.00000
    112      -4.2150      2.00000
    113      -4.1147      2.00000
    114      -4.0395      2.00000
    115      -4.0103      2.00000
    116      -3.8801      2.00000
    117      -3.3343      2.00000
    118      -3.1313      2.00000
    119      -2.9340      2.00000
    120      -2.8798      2.00000
    121      -2.8053      2.00000
    122      -2.7659      2.00000
    123      -2.6224      2.00000
    124      -2.5360      2.00000
    125      -2.4787      2.00000
    126      -2.4235      2.00000
    127      -2.3654      2.00000
    128      -2.3336      2.00000
    129      -2.2977      2.00000
    130      -2.2737      2.00000
    131      -2.2437      2.00000
    132      -2.2125      2.00000
    133      -2.1758      2.00000
    134      -2.1120      2.00000
    135      -2.0786      2.00000
    136      -2.0487      2.00000
    137      -2.0130      2.00000
    138      -1.9911      2.00000
    139      -1.9607      2.00000
    140      -1.9283      2.00000
    141      -1.8606      2.00000
    142      -1.8000      2.00000
    143      -1.7539      2.00000
    144      -1.7382      2.00000
    145      -1.4827      2.00000
    146      -1.4479      2.00000
    147      -1.3464      2.00000
    148      -1.2866      2.00000
    149      -1.2335      2.00000
    150      -1.1691      2.00000
    151      -1.1342      2.00000
    152      -1.1047      2.00000
    153      -0.9551      2.00084
    154      -0.8925      2.01185
    155      -0.8301      2.05835
    156      -0.7742      2.02502
    157       3.5958      0.00000
    158       3.6400      0.00000
    159       3.6999      0.00000
    160       3.7604      0.00000
    161       3.8252      0.00000
    162       3.8740      0.00000
    163       3.9048      0.00000
    164       3.9475      0.00000
    165       4.1298      0.00000
    166       4.2127      0.00000
    167       4.2602      0.00000
    168       4.3301      0.00000
    169       5.0683      0.00000
    170       5.4369      0.00000
    171       5.5043      0.00000
    172       5.7114      0.00000
    173       5.8476      0.00000
    174       5.9903      0.00000
    175       6.0478      0.00000
    176       6.1659      0.00000
    177       6.3468      0.00000
    178       6.3983      0.00000
    179       6.4601      0.00000
    180       6.6049      0.00000
    181       7.0560      0.00000
    182       7.1058      0.00000
    183       7.2681      0.00000
    184       7.3404      0.00000
    185       7.6647      0.00000
    186       7.7638      0.00000
    187       7.8529      0.00000
    188       7.9512      0.00000
    189       8.0360      0.00000
    190       8.0693      0.00000
    191       8.1400      0.00000
    192       8.2215      0.00000
    193       8.3417      0.00000
    194       8.3695      0.00000
    195       8.4287      0.00000
    196       8.4791      0.00000
    197       8.6131      0.00000
    198       8.6652      0.00000
    199       8.8264      0.00000
    200       8.9429      0.00000
    201       9.0518      0.00000
    202       9.1141      0.00000
    203       9.1676      0.00000
    204       9.2752      0.00000
    205       9.3041      0.00000
    206       9.4123      0.00000
    207       9.5113      0.00000
    208       9.5717      0.00000
    209       9.6613      0.00000
    210       9.7463      0.00000
    211       9.8168      0.00000
    212       9.8987      0.00000
    213       9.9873      0.00000
    214      10.0325      0.00000
    215      10.1096      0.00000
    216      10.1503      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0382      2.00000
      2     -22.0114      2.00000
      3     -21.9325      2.00000
      4     -21.9306      2.00000
      5     -21.8987      2.00000
      6     -21.8897      2.00000
      7     -21.8278      2.00000
      8     -21.8230      2.00000
      9     -21.8051      2.00000
     10     -21.7964      2.00000
     11     -21.7851      2.00000
     12     -21.7684      2.00000
     13     -20.0373      2.00000
     14     -20.0336      2.00000
     15     -20.0318      2.00000
     16     -20.0310      2.00000
     17     -19.8129      2.00000
     18     -19.7779      2.00000
     19     -19.6556      2.00000
     20     -19.6462      2.00000
     21     -19.6374      2.00000
     22     -19.6328      2.00000
     23     -19.5347      2.00000
     24     -19.5294      2.00000
     25     -19.4988      2.00000
     26     -19.4780      2.00000
     27     -19.4730      2.00000
     28     -19.4706      2.00000
     29     -14.4683      2.00000
     30     -14.4667      2.00000
     31     -14.4630      2.00000
     32     -14.4625      2.00000
     33      -9.8448      2.00000
     34      -9.7944      2.00000
     35      -9.7740      2.00000
     36      -9.7056      2.00000
     37      -9.6745      2.00000
     38      -9.6381      2.00000
     39      -9.5737      2.00000
     40      -9.5265      2.00000
     41      -9.4220      2.00000
     42      -9.2932      2.00000
     43      -9.2465      2.00000
     44      -9.2051      2.00000
     45      -8.7076      2.00000
     46      -8.6971      2.00000
     47      -8.5791      2.00000
     48      -8.5747      2.00000
     49      -8.4445      2.00000
     50      -8.4290      2.00000
     51      -8.2641      2.00000
     52      -8.2586      2.00000
     53      -8.2124      2.00000
     54      -8.1835      2.00000
     55      -8.0537      2.00000
     56      -7.9382      2.00000
     57      -7.5540      2.00000
     58      -7.5180      2.00000
     59      -7.4887      2.00000
     60      -7.4625      2.00000
     61      -7.4223      2.00000
     62      -7.3794      2.00000
     63      -7.3591      2.00000
     64      -7.3421      2.00000
     65      -7.1022      2.00000
     66      -7.0994      2.00000
     67      -7.0725      2.00000
     68      -7.0374      2.00000
     69      -6.7312      2.00000
     70      -6.6754      2.00000
     71      -6.6715      2.00000
     72      -6.6219      2.00000
     73      -6.5954      2.00000
     74      -6.5835      2.00000
     75      -6.4896      2.00000
     76      -6.4865      2.00000
     77      -6.3065      2.00000
     78      -6.3007      2.00000
     79      -6.2257      2.00000
     80      -6.2194      2.00000
     81      -6.0017      2.00000
     82      -5.9199      2.00000
     83      -5.7772      2.00000
     84      -5.7508      2.00000
     85      -5.6539      2.00000
     86      -5.5921      2.00000
     87      -5.5793      2.00000
     88      -5.5464      2.00000
     89      -5.5100      2.00000
     90      -5.4586      2.00000
     91      -5.4108      2.00000
     92      -5.3717      2.00000
     93      -5.2125      2.00000
     94      -5.1961      2.00000
     95      -5.0993      2.00000
     96      -5.0968      2.00000
     97      -4.8519      2.00000
     98      -4.8300      2.00000
     99      -4.7711      2.00000
    100      -4.7224      2.00000
    101      -4.6757      2.00000
    102      -4.6622      2.00000
    103      -4.6121      2.00000
    104      -4.5601      2.00000
    105      -4.5474      2.00000
    106      -4.5114      2.00000
    107      -4.4851      2.00000
    108      -4.4482      2.00000
    109      -4.2608      2.00000
    110      -4.2396      2.00000
    111      -4.2063      2.00000
    112      -4.2005      2.00000
    113      -4.1598      2.00000
    114      -4.0598      2.00000
    115      -4.0569      2.00000
    116      -4.0007      2.00000
    117      -3.4909      2.00000
    118      -3.2122      2.00000
    119      -3.0640      2.00000
    120      -2.9923      2.00000
    121      -2.6184      2.00000
    122      -2.6127      2.00000
    123      -2.5429      2.00000
    124      -2.5339      2.00000
    125      -2.4465      2.00000
    126      -2.4241      2.00000
    127      -2.4091      2.00000
    128      -2.3037      2.00000
    129      -2.3019      2.00000
    130      -2.2640      2.00000
    131      -2.2494      2.00000
    132      -2.1949      2.00000
    133      -2.1836      2.00000
    134      -2.1640      2.00000
    135      -2.1166      2.00000
    136      -2.1041      2.00000
    137      -2.0185      2.00000
    138      -2.0161      2.00000
    139      -1.9465      2.00000
    140      -1.9212      2.00000
    141      -1.8345      2.00000
    142      -1.8167      2.00000
    143      -1.7744      2.00000
    144      -1.7212      2.00000
    145      -1.4762      2.00000
    146      -1.4472      2.00000
    147      -1.2748      2.00000
    148      -1.2664      2.00000
    149      -1.1783      2.00000
    150      -1.1443      2.00000
    151      -1.0648      2.00000
    152      -1.0284      2.00001
    153      -1.0067      2.00005
    154      -0.8846      2.01545
    155      -0.8634      2.02895
    156      -0.8231      2.06386
    157       3.5482      0.00000
    158       3.5733      0.00000
    159       3.7197      0.00000
    160       3.7583      0.00000
    161       3.8004      0.00000
    162       3.8590      0.00000
    163       3.9233      0.00000
    164       3.9596      0.00000
    165       4.1932      0.00000
    166       4.2064      0.00000
    167       4.2897      0.00000
    168       4.3650      0.00000
    169       4.9114      0.00000
    170       5.3499      0.00000
    171       5.5839      0.00000
    172       5.7679      0.00000
    173       6.0303      0.00000
    174       6.1450      0.00000
    175       6.1572      0.00000
    176       6.3181      0.00000
    177       6.3356      0.00000
    178       6.4130      0.00000
    179       6.5730      0.00000
    180       6.7099      0.00000
    181       6.9489      0.00000
    182       6.9760      0.00000
    183       7.1225      0.00000
    184       7.1963      0.00000
    185       7.6633      0.00000
    186       7.6805      0.00000
    187       7.8110      0.00000
    188       7.9211      0.00000
    189       7.9331      0.00000
    190       8.0560      0.00000
    191       8.0916      0.00000
    192       8.1278      0.00000
    193       8.2225      0.00000
    194       8.2393      0.00000
    195       8.3936      0.00000
    196       8.5064      0.00000
    197       8.5404      0.00000
    198       8.6668      0.00000
    199       8.8138      0.00000
    200       8.8980      0.00000
    201       8.9017      0.00000
    202       9.0852      0.00000
    203       9.1808      0.00000
    204       9.2040      0.00000
    205       9.2539      0.00000
    206       9.4720      0.00000
    207       9.5551      0.00000
    208       9.6828      0.00000
    209       9.7504      0.00000
    210       9.8047      0.00000
    211       9.8838      0.00000
    212       9.9241      0.00000
    213       9.9908      0.00000
    214      10.0888      0.00000
    215      10.1265      0.00000
    216      10.2171      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0163      2.00000
      2     -21.9932      2.00000
      3     -21.9658      2.00000
      4     -21.9521      2.00000
      5     -21.8779      2.00000
      6     -21.8711      2.00000
      7     -21.8420      2.00000
      8     -21.8309      2.00000
      9     -21.8086      2.00000
     10     -21.8002      2.00000
     11     -21.7837      2.00000
     12     -21.7702      2.00000
     13     -20.0364      2.00000
     14     -20.0336      2.00000
     15     -20.0321      2.00000
     16     -20.0309      2.00000
     17     -19.7781      2.00000
     18     -19.7490      2.00000
     19     -19.6998      2.00000
     20     -19.6822      2.00000
     21     -19.6029      2.00000
     22     -19.6015      2.00000
     23     -19.5472      2.00000
     24     -19.5444      2.00000
     25     -19.5066      2.00000
     26     -19.5000      2.00000
     27     -19.4686      2.00000
     28     -19.4634      2.00000
     29     -14.4676      2.00000
     30     -14.4657      2.00000
     31     -14.4637      2.00000
     32     -14.4630      2.00000
     33      -9.8350      2.00000
     34      -9.8052      2.00000
     35      -9.7557      2.00000
     36      -9.7153      2.00000
     37      -9.6382      2.00000
     38      -9.6258      2.00000
     39      -9.5853      2.00000
     40      -9.5598      2.00000
     41      -9.3849      2.00000
     42      -9.3006      2.00000
     43      -9.2668      2.00000
     44      -9.2207      2.00000
     45      -8.7199      2.00000
     46      -8.7050      2.00000
     47      -8.5866      2.00000
     48      -8.5750      2.00000
     49      -8.4106      2.00000
     50      -8.3612      2.00000
     51      -8.3026      2.00000
     52      -8.2769      2.00000
     53      -8.2101      2.00000
     54      -8.1351      2.00000
     55      -8.1132      2.00000
     56      -7.9865      2.00000
     57      -7.5395      2.00000
     58      -7.5188      2.00000
     59      -7.4929      2.00000
     60      -7.4696      2.00000
     61      -7.3978      2.00000
     62      -7.3760      2.00000
     63      -7.3641      2.00000
     64      -7.3441      2.00000
     65      -7.0982      2.00000
     66      -7.0902      2.00000
     67      -7.0760      2.00000
     68      -7.0471      2.00000
     69      -6.7528      2.00000
     70      -6.6889      2.00000
     71      -6.6796      2.00000
     72      -6.6445      2.00000
     73      -6.5738      2.00000
     74      -6.5535      2.00000
     75      -6.4775      2.00000
     76      -6.4299      2.00000
     77      -6.3224      2.00000
     78      -6.3091      2.00000
     79      -6.2470      2.00000
     80      -6.2034      2.00000
     81      -5.9879      2.00000
     82      -5.9257      2.00000
     83      -5.8110      2.00000
     84      -5.7776      2.00000
     85      -5.6408      2.00000
     86      -5.6081      2.00000
     87      -5.5730      2.00000
     88      -5.5390      2.00000
     89      -5.5028      2.00000
     90      -5.4827      2.00000
     91      -5.4161      2.00000
     92      -5.3647      2.00000
     93      -5.2235      2.00000
     94      -5.1636      2.00000
     95      -5.1182      2.00000
     96      -5.1046      2.00000
     97      -4.8883      2.00000
     98      -4.8296      2.00000
     99      -4.7747      2.00000
    100      -4.7389      2.00000
    101      -4.6963      2.00000
    102      -4.6679      2.00000
    103      -4.6257      2.00000
    104      -4.6120      2.00000
    105      -4.5824      2.00000
    106      -4.5126      2.00000
    107      -4.4624      2.00000
    108      -4.4252      2.00000
    109      -4.2647      2.00000
    110      -4.2467      2.00000
    111      -4.2392      2.00000
    112      -4.2158      2.00000
    113      -4.1158      2.00000
    114      -4.0393      2.00000
    115      -4.0104      2.00000
    116      -3.8799      2.00000
    117      -3.3345      2.00000
    118      -3.1308      2.00000
    119      -2.9345      2.00000
    120      -2.8800      2.00000
    121      -2.8048      2.00000
    122      -2.7654      2.00000
    123      -2.6228      2.00000
    124      -2.5363      2.00000
    125      -2.4788      2.00000
    126      -2.4233      2.00000
    127      -2.3662      2.00000
    128      -2.3326      2.00000
    129      -2.2983      2.00000
    130      -2.2744      2.00000
    131      -2.2431      2.00000
    132      -2.2124      2.00000
    133      -2.1746      2.00000
    134      -2.1126      2.00000
    135      -2.0784      2.00000
    136      -2.0493      2.00000
    137      -2.0130      2.00000
    138      -1.9910      2.00000
    139      -1.9614      2.00000
    140      -1.9276      2.00000
    141      -1.8606      2.00000
    142      -1.7999      2.00000
    143      -1.7544      2.00000
    144      -1.7378      2.00000
    145      -1.4826      2.00000
    146      -1.4477      2.00000
    147      -1.3464      2.00000
    148      -1.2869      2.00000
    149      -1.2330      2.00000
    150      -1.1689      2.00000
    151      -1.1345      2.00000
    152      -1.1054      2.00000
    153      -0.9543      2.00087
    154      -0.8926      2.01183
    155      -0.8303      2.05818
    156      -0.7743      2.02528
    157       3.5954      0.00000
    158       3.6401      0.00000
    159       3.7001      0.00000
    160       3.7611      0.00000
    161       3.8255      0.00000
    162       3.8743      0.00000
    163       3.9037      0.00000
    164       3.9470      0.00000
    165       4.1291      0.00000
    166       4.2131      0.00000
    167       4.2627      0.00000
    168       4.3283      0.00000
    169       5.0685      0.00000
    170       5.4372      0.00000
    171       5.5032      0.00000
    172       5.7115      0.00000
    173       5.8482      0.00000
    174       5.9910      0.00000
    175       6.0463      0.00000
    176       6.1672      0.00000
    177       6.3452      0.00000
    178       6.3979      0.00000
    179       6.4620      0.00000
    180       6.6042      0.00000
    181       7.0557      0.00000
    182       7.1060      0.00000
    183       7.2687      0.00000
    184       7.3401      0.00000
    185       7.6649      0.00000
    186       7.7630      0.00000
    187       7.8529      0.00000
    188       7.9517      0.00000
    189       8.0367      0.00000
    190       8.0692      0.00000
    191       8.1399      0.00000
    192       8.2212      0.00000
    193       8.3412      0.00000
    194       8.3699      0.00000
    195       8.4289      0.00000
    196       8.4791      0.00000
    197       8.6131      0.00000
    198       8.6645      0.00000
    199       8.8266      0.00000
    200       8.9430      0.00000
    201       9.0528      0.00000
    202       9.1141      0.00000
    203       9.1673      0.00000
    204       9.2746      0.00000
    205       9.3045      0.00000
    206       9.4121      0.00000
    207       9.5100      0.00000
    208       9.5723      0.00000
    209       9.6615      0.00000
    210       9.7481      0.00000
    211       9.8146      0.00000
    212       9.8979      0.00000
    213       9.9866      0.00000
    214      10.0350      0.00000
    215      10.1081      0.00000
    216      10.1518      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0165      2.00000
      2     -21.9935      2.00000
      3     -21.9650      2.00000
      4     -21.9521      2.00000
      5     -21.8766      2.00000
      6     -21.8731      2.00000
      7     -21.8396      2.00000
      8     -21.8331      2.00000
      9     -21.8106      2.00000
     10     -21.7982      2.00000
     11     -21.7826      2.00000
     12     -21.7710      2.00000
     13     -20.0364      2.00000
     14     -20.0335      2.00000
     15     -20.0323      2.00000
     16     -20.0309      2.00000
     17     -19.7779      2.00000
     18     -19.7491      2.00000
     19     -19.6998      2.00000
     20     -19.6826      2.00000
     21     -19.6024      2.00000
     22     -19.6017      2.00000
     23     -19.5471      2.00000
     24     -19.5446      2.00000
     25     -19.5055      2.00000
     26     -19.5011      2.00000
     27     -19.4686      2.00000
     28     -19.4634      2.00000
     29     -14.4676      2.00000
     30     -14.4657      2.00000
     31     -14.4636      2.00000
     32     -14.4630      2.00000
     33      -9.8348      2.00000
     34      -9.8055      2.00000
     35      -9.7556      2.00000
     36      -9.7148      2.00000
     37      -9.6382      2.00000
     38      -9.6264      2.00000
     39      -9.5861      2.00000
     40      -9.5590      2.00000
     41      -9.3847      2.00000
     42      -9.2994      2.00000
     43      -9.2678      2.00000
     44      -9.2207      2.00000
     45      -8.7165      2.00000
     46      -8.7085      2.00000
     47      -8.5834      2.00000
     48      -8.5782      2.00000
     49      -8.4116      2.00000
     50      -8.3593      2.00000
     51      -8.3031      2.00000
     52      -8.2771      2.00000
     53      -8.2118      2.00000
     54      -8.1342      2.00000
     55      -8.1128      2.00000
     56      -7.9871      2.00000
     57      -7.5381      2.00000
     58      -7.5189      2.00000
     59      -7.4921      2.00000
     60      -7.4710      2.00000
     61      -7.3989      2.00000
     62      -7.3756      2.00000
     63      -7.3626      2.00000
     64      -7.3451      2.00000
     65      -7.0977      2.00000
     66      -7.0909      2.00000
     67      -7.0751      2.00000
     68      -7.0477      2.00000
     69      -6.7523      2.00000
     70      -6.6876      2.00000
     71      -6.6774      2.00000
     72      -6.6444      2.00000
     73      -6.5752      2.00000
     74      -6.5550      2.00000
     75      -6.4776      2.00000
     76      -6.4292      2.00000
     77      -6.3229      2.00000
     78      -6.3133      2.00000
     79      -6.2455      2.00000
     80      -6.2011      2.00000
     81      -5.9881      2.00000
     82      -5.9261      2.00000
     83      -5.8098      2.00000
     84      -5.7786      2.00000
     85      -5.6411      2.00000
     86      -5.6079      2.00000
     87      -5.5732      2.00000
     88      -5.5389      2.00000
     89      -5.5016      2.00000
     90      -5.4837      2.00000
     91      -5.4158      2.00000
     92      -5.3644      2.00000
     93      -5.2239      2.00000
     94      -5.1641      2.00000
     95      -5.1185      2.00000
     96      -5.1038      2.00000
     97      -4.8869      2.00000
     98      -4.8299      2.00000
     99      -4.7760      2.00000
    100      -4.7369      2.00000
    101      -4.6966      2.00000
    102      -4.6698      2.00000
    103      -4.6240      2.00000
    104      -4.6131      2.00000
    105      -4.5819      2.00000
    106      -4.5133      2.00000
    107      -4.4619      2.00000
    108      -4.4252      2.00000
    109      -4.2651      2.00000
    110      -4.2476      2.00000
    111      -4.2403      2.00000
    112      -4.2154      2.00000
    113      -4.1129      2.00000
    114      -4.0408      2.00000
    115      -4.0095      2.00000
    116      -3.8811      2.00000
    117      -3.3349      2.00000
    118      -3.1309      2.00000
    119      -2.9357      2.00000
    120      -2.8811      2.00000
    121      -2.8045      2.00000
    122      -2.7641      2.00000
    123      -2.6225      2.00000
    124      -2.5348      2.00000
    125      -2.4784      2.00000
    126      -2.4224      2.00000
    127      -2.3658      2.00000
    128      -2.3343      2.00000
    129      -2.2978      2.00000
    130      -2.2733      2.00000
    131      -2.2433      2.00000
    132      -2.2135      2.00000
    133      -2.1733      2.00000
    134      -2.1136      2.00000
    135      -2.0779      2.00000
    136      -2.0481      2.00000
    137      -2.0138      2.00000
    138      -1.9904      2.00000
    139      -1.9609      2.00000
    140      -1.9288      2.00000
    141      -1.8613      2.00000
    142      -1.7998      2.00000
    143      -1.7544      2.00000
    144      -1.7382      2.00000
    145      -1.4817      2.00000
    146      -1.4487      2.00000
    147      -1.3476      2.00000
    148      -1.2882      2.00000
    149      -1.2308      2.00000
    150      -1.1692      2.00000
    151      -1.1349      2.00000
    152      -1.1053      2.00000
    153      -0.9560      2.00080
    154      -0.8909      2.01253
    155      -0.8301      2.05834
    156      -0.7742      2.02489
    157       3.5945      0.00000
    158       3.6406      0.00000
    159       3.7020      0.00000
    160       3.7604      0.00000
    161       3.8236      0.00000
    162       3.8754      0.00000
    163       3.9051      0.00000
    164       3.9458      0.00000
    165       4.1280      0.00000
    166       4.2143      0.00000
    167       4.2620      0.00000
    168       4.3288      0.00000
    169       5.0690      0.00000
    170       5.4354      0.00000
    171       5.5037      0.00000
    172       5.7119      0.00000
    173       5.8474      0.00000
    174       5.9930      0.00000
    175       6.0469      0.00000
    176       6.1658      0.00000
    177       6.3453      0.00000
    178       6.3963      0.00000
    179       6.4636      0.00000
    180       6.6037      0.00000
    181       7.0561      0.00000
    182       7.1067      0.00000
    183       7.2682      0.00000
    184       7.3397      0.00000
    185       7.6651      0.00000
    186       7.7631      0.00000
    187       7.8530      0.00000
    188       7.9511      0.00000
    189       8.0369      0.00000
    190       8.0691      0.00000
    191       8.1406      0.00000
    192       8.2205      0.00000
    193       8.3411      0.00000
    194       8.3693      0.00000
    195       8.4279      0.00000
    196       8.4785      0.00000
    197       8.6129      0.00000
    198       8.6655      0.00000
    199       8.8285      0.00000
    200       8.9437      0.00000
    201       9.0508      0.00000
    202       9.1142      0.00000
    203       9.1686      0.00000
    204       9.2752      0.00000
    205       9.3050      0.00000
    206       9.4126      0.00000
    207       9.5103      0.00000
    208       9.5717      0.00000
    209       9.6612      0.00000
    210       9.7465      0.00000
    211       9.8143      0.00000
    212       9.9016      0.00000
    213       9.9859      0.00000
    214      10.0355      0.00000
    215      10.1084      0.00000
    216      10.1503      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.100   0.036   0.031  -0.126  -0.046  -0.039
-15.842  19.379  -0.127  -0.046  -0.039   0.160   0.058   0.049
  0.100  -0.127  -9.509  -0.016  -0.071  11.622   0.021   0.095
  0.036  -0.046  -0.016  -9.408  -0.029   0.021  11.488   0.040
  0.031  -0.039  -0.071  -0.029  -9.406   0.095   0.040  11.484
 -0.126   0.160  11.622   0.021   0.095 -14.095  -0.028  -0.127
 -0.046   0.058   0.021  11.488   0.040  -0.028 -13.914  -0.054
 -0.039   0.049   0.095   0.040  11.484  -0.127  -0.054 -13.908
 total augmentation occupancy for first ion, spin component:           1
  2.760   0.469  -0.416  -0.137  -0.161  -0.183  -0.061  -0.069
  0.469   0.154  -0.364  -0.127  -0.125  -0.095  -0.032  -0.035
 -0.416  -0.364   2.458   0.163   0.184   0.431   0.057   0.122
 -0.137  -0.127   0.163   2.023  -0.017   0.057   0.215   0.028
 -0.161  -0.125   0.184  -0.017   2.199   0.122   0.028   0.255
 -0.183  -0.095   0.431   0.057   0.122   0.093   0.018   0.034
 -0.061  -0.032   0.057   0.215   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.122   0.028   0.255   0.034   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.571   3.559   0.000   5.130
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.132
 18        1.570   3.562   0.000   5.132
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.873   1.703   0.000   2.577
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.581
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.663
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.393   9.916  10.688
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.942 131.259  39.664 249.865

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.77: real time    3.77
    STRESS:  cpu time    7.52: real time    7.53
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3833.32925 -2967.28062 -3817.90956     0.70186    -0.89315    -0.30310
  Hartree  3196.94067  3660.29181  3276.03357     0.17315    -0.40221    -0.12403
  E(xc)   -1437.38577 -1434.98963 -1436.86376     0.00140    -0.00053     0.00103
  Local   -3196.84674 -4497.39299 -3311.61451    -0.79972     1.17569     0.41400
  n-local  -948.32922  -979.35899  -965.24316     0.02085    -0.00511    -0.00160
  augment   313.67518   319.30703   317.86723    -0.01043     0.00648    -0.00008
  Kinetic  5260.90462  5254.28044  5293.34457    -0.22400     0.10576    -0.00903
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.82324     0.05079     0.80813    -0.13689    -0.01306    -0.02282
  in kB       1.72608     0.10649     1.69439    -0.28702    -0.02738    -0.04784
  external pressure =        1.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.102E+03 -.889E+02 -.115E+03   -.902E+02 0.128E+03 0.129E+03   -.121E+02 -.395E+02 -.145E+02   -.114E-02 0.258E-03 0.913E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.255E-03 -.215E-03 -.996E-03
   0.100E+03 0.910E+02 -.114E+03   -.882E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.181E-03 0.390E-03 0.983E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.667E-03 0.234E-03 -.101E-02
   0.831E+02 -.992E+02 -.105E+03   -.122E+03 0.917E+02 0.117E+03   0.392E+02 0.755E+01 -.117E+02   -.791E-03 0.299E-03 0.594E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.102E-03 0.111E-03 -.390E-03
   0.831E+02 0.988E+02 -.105E+03   -.122E+03 -.914E+02 0.117E+03   0.392E+02 -.748E+01 -.117E+02   0.269E-04 -.138E-03 0.292E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.573E-03 -.176E-03 -.368E-03
   -.757E+02 -.890E+02 0.126E+03   0.112E+03 0.770E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.682E-04 0.444E-04 0.260E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.181E-03 0.155E-03 -.246E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.169E-03 -.280E-03 0.266E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.103E-03 -.209E-04 -.264E-02
   -.641E+02 -.753E+02 0.128E+03   0.471E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.204E-03 -.955E-03 0.274E-02
   0.641E+02 0.753E+02 0.128E+03   -.471E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.777E-03 -.890E-03 -.263E-02
   -.643E+02 0.752E+02 0.128E+03   0.473E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.706E-03 0.875E-03 0.274E-02
   0.642E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.824E-04 0.929E-03 -.273E-02
   -.821E+02 -.160E+03 -.497E+01   0.914E+02 0.183E+03 -.286E+02   -.930E+01 -.228E+02 0.335E+02   -.326E-03 -.214E-03 -.301E-03
   0.820E+02 0.160E+03 -.482E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.558E-03 -.132E-04 0.283E-03
   -.820E+02 0.160E+03 -.481E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.411E-03 -.117E-03 -.286E-03
   0.819E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.246E-03 0.177E-03 0.235E-03
   0.997E+01 -.161E+03 0.407E+01   -.198E+02 0.185E+03 0.298E+02   0.983E+01 -.245E+02 -.338E+02   0.290E-03 0.580E-04 -.272E-02
   -.994E+01 0.161E+03 0.433E+01   0.198E+02 -.185E+03 0.295E+02   -.983E+01 0.245E+02 -.339E+02   0.294E-03 0.256E-03 0.268E-02
   0.994E+01 0.161E+03 0.416E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.339E+02   0.426E-03 -.368E-03 -.271E-02
   -.100E+02 -.161E+03 0.409E+01   0.198E+02 0.185E+03 0.298E+02   -.983E+01 -.245E+02 -.338E+02   0.414E-03 -.615E-04 0.268E-02
   -.580E+02 0.799E+02 0.406E+02   0.625E+02 -.847E+02 -.446E+02   -.436E+01 0.493E+01 0.396E+01   -.806E-04 0.138E-03 0.847E-03
   0.587E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.296E-03 -.318E-04 -.838E-03
   -.589E+02 -.811E+02 0.410E+02   0.633E+02 0.861E+02 -.450E+02   -.438E+01 -.493E+01 0.395E+01   0.339E-03 0.795E-04 0.839E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.106E-03 0.133E-04 -.865E-03
   0.426E+02 0.388E+02 -.921E+02   -.456E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   -.424E-03 0.823E-04 0.149E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.457E-05 0.138E-03 -.142E-02
   0.424E+02 -.388E+02 -.921E+02   -.454E+02 0.422E+02 0.985E+02   0.301E+01 -.343E+01 -.637E+01   -.274E-04 -.215E-03 0.148E-02
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.301E+01 0.343E+01 -.637E+01   -.375E-03 -.115E-03 -.149E-02
   -.271E+02 0.110E+03 -.481E+01   0.274E+02 -.118E+03 0.465E+01   -.290E+00 0.777E+01 0.152E+00   -.444E-04 -.110E-04 -.112E-02
   0.271E+02 -.110E+03 -.464E+01   -.274E+02 0.118E+03 0.449E+01   0.289E+00 -.777E+01 0.149E+00   -.104E-03 0.453E-04 0.118E-02
   -.271E+02 -.110E+03 -.466E+01   0.274E+02 0.118E+03 0.451E+01   -.289E+00 -.777E+01 0.151E+00   -.239E-04 -.952E-04 -.118E-02
   0.271E+02 0.110E+03 -.469E+01   -.273E+02 -.118E+03 0.454E+01   0.290E+00 0.777E+01 0.152E+00   0.228E-04 0.417E-04 0.109E-02
   -.326E+02 0.361E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.316E+01 0.372E+01 0.292E+01   0.156E-04 -.846E-04 0.362E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.316E+01 -.372E+01 0.292E+01   0.746E-04 -.638E-04 -.382E-03
   -.327E+02 -.360E+02 0.224E+02   0.359E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.799E-04 0.656E-04 0.407E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.752E-05 0.519E-04 -.412E-03
   0.202E+02 0.208E+02 -.458E+02   -.224E+02 -.233E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.672E-04 -.745E-05 0.157E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.596E-04 0.208E-04 -.142E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.703E-04 -.393E-04 0.139E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.535E-04 -.154E-04 -.157E-03
   -.711E+01 0.548E+02 -.787E+00   0.742E+01 -.604E+02 0.689E+00   -.312E+00 0.569E+01 0.952E-01   -.176E-05 0.947E-04 -.369E-03
   0.710E+01 -.548E+02 -.737E+00   -.741E+01 0.605E+02 0.639E+00   0.312E+00 -.569E+01 0.944E-01   -.240E-04 0.734E-04 0.369E-03
   -.710E+01 -.548E+02 -.735E+00   0.741E+01 0.605E+02 0.639E+00   -.312E+00 -.569E+01 0.942E-01   -.356E-05 -.614E-04 -.367E-03
   0.709E+01 0.548E+02 -.746E+00   -.740E+01 -.604E+02 0.648E+00   0.312E+00 0.569E+01 0.946E-01   0.155E-04 -.753E-04 0.358E-03
   -.118E+02 -.278E+02 0.234E+02   0.123E+02 0.337E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.371E-04 -.264E-04 -.200E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.156E-04 -.402E-04 0.194E-03
   -.117E+02 0.278E+02 0.234E+02   0.123E+02 -.337E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.252E-05 0.291E-04 -.201E-03
   0.117E+02 -.278E+02 0.234E+02   -.123E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.520E-04 0.162E-04 0.194E-03
   0.353E+01 0.243E+02 0.305E+02   -.281E+01 -.290E+02 -.353E+02   -.727E+00 0.464E+01 0.479E+01   -.576E-04 0.411E-04 -.172E-03
   -.361E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.776E-05 0.126E-04 0.183E-03
   0.360E+01 -.243E+02 0.305E+02   -.287E+01 0.290E+02 -.352E+02   -.728E+00 -.464E+01 0.479E+01   -.190E-04 -.131E-04 -.195E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.715E-04 -.196E-04 0.180E-03
   -.389E+02 0.807E+00 -.190E+02   0.436E+02 -.180E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.106E-03 0.705E-04 -.473E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.693E-05 0.646E-04 0.461E-03
   -.389E+02 -.799E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.105E-05 -.674E-04 -.449E-03
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.974E-04 -.711E-04 0.456E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.756E-04 0.630E-04 -.535E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.322E+02   -.832E+00 0.615E+01 -.346E+01   -.151E-05 0.631E-04 0.534E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.361E-04 -.613E-04 -.519E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.397E-04 -.668E-04 0.522E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.434E+00 0.528E+01 -.467E+01   0.822E-04 0.289E-04 -.550E-03
   -.157E+02 -.323E+02 -.306E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.334E-04 0.350E-05 0.544E-03
   0.157E+02 -.323E+02 -.306E+02   -.153E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.794E-05 -.148E-04 -.527E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.506E-04 -.210E-04 0.532E-03
   -.512E+02 0.411E+00 0.465E+02   0.562E+02 0.563E-01 -.495E+02   -.494E+01 -.473E+00 0.292E+01   0.226E-03 0.166E-03 -.127E-02
   0.511E+02 -.345E+00 0.463E+02   -.560E+02 -.115E+00 -.493E+02   0.495E+01 0.465E+00 0.294E+01   0.403E-03 0.134E-03 0.120E-02
   -.511E+02 -.328E+00 0.463E+02   0.561E+02 -.134E+00 -.493E+02   -.495E+01 0.467E+00 0.294E+01   0.328E-03 -.156E-03 -.119E-02
   0.511E+02 0.351E+00 0.464E+02   -.561E+02 0.110E+00 -.493E+02   0.495E+01 -.467E+00 0.294E+01   0.134E-03 -.193E-03 0.118E-02
   0.140E+03 0.201E+02 0.408E+01   -.168E+03 -.251E+02 -.197E+02   0.275E+02 0.497E+01 0.156E+02   0.131E-03 0.817E-04 -.254E-02
   -.140E+03 -.201E+02 0.398E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.141E-03 0.467E-04 0.256E-02
   0.140E+03 -.201E+02 0.402E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.322E-03 -.659E-04 -.251E-02
   -.140E+03 0.201E+02 0.406E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.287E-04 -.810E-04 0.249E-02
   -.322E+02 0.490E+01 -.255E+00   0.316E+02 -.508E+01 0.148E+00   0.682E+00 0.180E+00 0.934E-01   0.115E-03 0.116E-03 0.363E-02
   0.310E+02 -.555E+01 -.113E+01   -.304E+02 0.570E+01 0.101E+01   -.643E+00 -.145E+00 0.117E+00   -.236E-03 0.302E-04 -.363E-02
   -.311E+02 -.567E+01 -.117E+01   0.304E+02 0.577E+01 0.103E+01   0.660E+00 -.111E+00 0.133E+00   0.212E-03 -.465E-04 0.395E-02
   0.310E+02 0.555E+01 -.109E+01   -.303E+02 -.569E+01 0.981E+00   -.640E+00 0.145E+00 0.114E+00   0.466E-03 0.260E-04 -.380E-02
 -----------------------------------------------------------------------------------------------
   -.376E-02 -.445E+00 -.870E+02   -.238E-12 -.351E-12 0.266E-12   0.408E-02 0.445E+00 0.868E+02   -.920E-03 0.417E-03 0.167E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87844      3.24044      2.05292        -0.165248     -0.147121     -0.009651
      5.85174      4.41008      7.77832         0.009124     -0.000111      0.002958
      7.23227      0.58482      2.05292        -0.002857     -0.004238      0.002881
      1.49040      7.06570      7.77832         0.007779      0.001239      0.002200
      1.17849      1.78907      2.03720         0.038890      0.063862      0.009200
      7.54419      5.86146      7.76259         0.002753     -0.006162      0.002800
      5.53982      2.03619      2.03720         0.009674     -0.011477      0.002103
      3.18285      5.61433      7.76259         0.001153      0.006788      0.001630
      3.88750      5.58035      0.47905        -0.004528      0.005734     -0.002287
      4.83517      2.07017      6.20445         0.002050     -0.001896     -0.000509
      8.24884      5.89543      0.47905         0.000457     -0.000561     -0.001302
      0.47384      1.75509      6.20445         0.001070      0.000932     -0.002240
      2.19921      7.04183      0.44383        -0.000103      0.002359     -0.000926
      6.52346      0.60869      6.16923        -0.002182     -0.000199     -0.000615
      6.56055      4.43396      0.44383         0.003888      0.001069     -0.000275
      2.16213      3.21657      6.16923        -0.004096     -0.000740     -0.001636
      4.95944      4.93485      3.06032         0.005092     -0.000969     -0.000248
      3.76324      2.71567      8.78572        -0.003006      0.004097     -0.009270
      0.59810      6.54093      3.06032         0.002457      0.005335     -0.007345
      8.12457      1.10959      8.78572        -0.001547     -0.004767     -0.004934
      4.40000      4.87738      5.22096        -0.001388     -0.005259      0.005610
      4.32268      2.77314     10.94636         0.000586      0.007032     -0.004912
      0.03866      6.59841      5.22096         0.000296      0.006854      0.001699
      8.68401      1.05212     10.94636         0.001007     -0.005522      0.003399
      2.37244      2.12406      1.73943         0.112051      0.078139      0.006622
      6.35023      5.52646      7.46483        -0.015723      0.015837     -0.013933
      6.73378      1.70120      1.73943         0.007761      0.019374     -0.012338
      1.98889      5.94933      7.46483        -0.013486     -0.016885     -0.013999
      2.81168      6.04831      0.95156        -0.001473     -0.009615      0.012536
      5.91099      1.60222      6.67695         0.004412      0.008174      0.013015
      7.17302      5.42748      0.95156        -0.007332      0.005870      0.013103
      1.54966      2.22304      6.67695         0.006460     -0.006899      0.013539
      4.70718      4.30298      4.13649         0.000848      0.015097      0.000309
      4.01549      3.34754      9.86189         0.002595     -0.016649      0.009246
      0.34584      7.17281      4.13649        -0.001204     -0.015000      0.006843
      8.37683      0.47772      9.86189         0.000556      0.013748      0.004200
      2.98832      1.39735      1.17067        -0.009579     -0.001072     -0.002979
      5.73435      6.25318      6.89606         0.001003     -0.002257      0.001091
      7.34966      2.42791      1.17067        -0.000979     -0.001876      0.000775
      1.37301      5.22261      6.89606         0.000978      0.002165      0.001084
      2.37727      5.57205      1.85315         0.000652      0.000421     -0.000031
      6.34540      2.07847      7.57855        -0.000335     -0.001092     -0.000519
      6.73861      5.90374      1.85315         0.000101     -0.001255     -0.000495
      1.98406      1.74679      7.57855        -0.000220      0.001234     -0.000569
      4.76269      3.19589      4.11436        -0.000063      0.001328     -0.001455
      3.95998      4.45464      9.83976         0.000237     -0.000809     -0.001324
      0.40136      0.62937      4.11436        -0.000416     -0.000938     -0.000573
      8.32132      7.02115      9.83976         0.000195      0.001075     -0.001123
      0.71609      4.85159      3.46300        -0.000659      0.003186      0.001472
      8.00658      2.79893      9.18840         0.000700     -0.002085      0.001412
      5.07743      6.62420      3.46300        -0.000867     -0.003882      0.001178
      3.64524      1.02633      9.18840         0.000846      0.002929      0.001449
      0.74117      3.15247      3.13074        -0.004398      0.009187      0.010449
      7.98150      4.49805      8.85614         0.002846     -0.007610      0.007845
      5.10251      0.67279      3.13074        -0.002979     -0.006822      0.007495
      3.62016      6.97773      8.85614         0.002894      0.007663      0.008045
      1.38574      3.72703      4.60455        -0.001770      0.002583     -0.006242
      7.33694      3.92350     10.32994         0.002427     -0.002595     -0.006691
      5.74708      0.09823      4.60455        -0.003152     -0.002771     -0.007283
      2.97560      7.55229     10.32994         0.002946      0.002749     -0.006949
      7.95018      4.68042      4.99747         0.003642     -0.003702     -0.001915
      0.77249      2.97011     10.72287        -0.003462      0.003922     -0.001995
      3.58884      6.79537      4.99747         0.003840      0.003508     -0.001642
      5.13383      0.85515     10.72287        -0.003858     -0.003454     -0.001496
      8.13240      3.03149      5.17369        -0.000565      0.006554     -0.003798
      0.59027      4.61903     10.89909         0.000547     -0.006553     -0.003866
      3.77106      0.79377      5.17369        -0.000630     -0.006760     -0.004066
      4.95161      6.85675     10.89909         0.000430      0.006618     -0.003742
      0.63090      3.88174      3.88237         0.011273     -0.005641     -0.003026
      8.09177      3.76879      9.60776        -0.009435      0.005108     -0.001457
      4.99224      7.59405      3.88237         0.009127      0.005908     -0.001244
      3.73043      0.05648      9.60776        -0.009311     -0.005589     -0.001157
      8.04581      3.79255      4.47702        -0.010419     -0.004714      0.002591
      0.67686      3.85797     10.20242         0.010662      0.004063      0.003592
      3.68447      0.03271      4.47702        -0.010562      0.004320      0.003786
      5.03820      7.61781     10.20242         0.010894     -0.004261      0.002885
      4.72373      3.82033      1.26521         0.015058      0.001860     -0.007808
      3.99894      3.83020      6.99060        -0.000181     -0.000536     -0.002036
      0.36239      0.00493      1.26521        -0.003258     -0.008227     -0.005711
      8.36028      7.64559      6.99060        -0.000988      0.000647     -0.001428
 -----------------------------------------------------------------------------------
    total drift:                               -0.000602      0.000150     -0.157376


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62127138 eV

  energy  without entropy=     -482.63856732  energy(sigma->0) =     -482.62703669

 d Force =-0.5622527E-03[-0.124E-02, 0.115E-03]  d Energy = 0.8654802E-02-0.922E-02
 d Force =-0.6682238E+00[-0.676E+00,-0.660E+00]  d Ewald  =-0.6807288E+00 0.125E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   7/ 66
  Displacement:        1/  2
  Total:              13/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   66.68: real time   66.82


----------------------------------------- Iteration   15(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.76: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.86: real time    4.86

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.3725832E-04  (-0.9202382E-01)
 number of electron     312.0020641 magnetization 
 augmentation part       51.5880427 magnetization 

 Broyden mixing:
  rms(total) = 0.17944E-01    rms(broyden)= 0.17822E-01
  rms(prec ) = 0.19910E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.76167584
  -Hartree energ DENC   =    -10131.62107568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33379147
  PAW double counting   =     28139.44373223   -28900.59434137
  entropy T*S    EENTRO =         0.01724843
  eigenvalues    EBANDS =     -2544.82811153
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62123381 eV

  energy without entropy =     -482.63848224  energy(sigma->0) =     -482.62698329


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.42: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.52

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.2812384E-03  (-0.6976109E-03)
 number of electron     312.0020642 magnetization 
 augmentation part       51.5882115 magnetization 

 Broyden mixing:
  rms(total) = 0.97528E-02    rms(broyden)= 0.97443E-02
  rms(prec ) = 0.10990E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6616
  1.6616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.76167584
  -Hartree energ DENC   =    -10131.74401919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34236588
  PAW double counting   =     28141.61701366   -28902.75435170
  entropy T*S    EENTRO =         0.01719846
  eigenvalues    EBANDS =     -2544.72724480
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62151505 eV

  energy without entropy =     -482.63871351  energy(sigma->0) =     -482.62724787


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   3)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.68: real time    5.69
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.76: real time    5.78

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1225351E-03  (-0.6035001E-04)
 number of electron     312.0020642 magnetization 
 augmentation part       51.5877836 magnetization 

 Broyden mixing:
  rms(total) = 0.28998E-02    rms(broyden)= 0.28967E-02
  rms(prec ) = 0.32627E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4976
  0.9663  2.0289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.76167584
  -Hartree energ DENC   =    -10131.83298527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34925777
  PAW double counting   =     28143.40002689   -28904.52916252
  entropy T*S    EENTRO =         0.01715489
  eigenvalues    EBANDS =     -2544.65320691
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62139251 eV

  energy without entropy =     -482.63854741  energy(sigma->0) =     -482.62711081


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.41: real time    5.41
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.49: real time    5.50

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.5149269E-05  (-0.1350477E-04)
 number of electron     312.0020642 magnetization 
 augmentation part       51.5878549 magnetization 

 Broyden mixing:
  rms(total) = 0.16849E-02    rms(broyden)= 0.16844E-02
  rms(prec ) = 0.19194E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5181
  2.2613  1.1466  1.1466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.76167584
  -Hartree energ DENC   =    -10131.81434393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34821781
  PAW double counting   =     28143.86564028   -28904.99641774
  entropy T*S    EENTRO =         0.01717054
  eigenvalues    EBANDS =     -2544.66918725
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62139766 eV

  energy without entropy =     -482.63856820  energy(sigma->0) =     -482.62712118


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.83: real time    5.83
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.91: real time    5.92

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.2150904E-05  (-0.2172173E-05)
 number of electron     312.0020642 magnetization 
 augmentation part       51.5878128 magnetization 

 Broyden mixing:
  rms(total) = 0.56374E-03    rms(broyden)= 0.56302E-03
  rms(prec ) = 0.68692E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4297
  2.3523  0.9252  1.2206  1.2206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.76167584
  -Hartree energ DENC   =    -10131.80571502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34775873
  PAW double counting   =     28144.21757704   -28905.34960523
  entropy T*S    EENTRO =         0.01718043
  eigenvalues    EBANDS =     -2544.67611410
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62139551 eV

  energy without entropy =     -482.63857594  energy(sigma->0) =     -482.62712232


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   6)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    6.42: real time    6.42
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.46: real time    6.48

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) : 0.1642957E-06  (-0.2989082E-06)
 number of electron     312.0020642 magnetization 
 augmentation part       51.5878128 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.76167584
  -Hartree energ DENC   =    -10131.80328629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34770725
  PAW double counting   =     28144.29111306   -28905.42146290
  entropy T*S    EENTRO =         0.01717705
  eigenvalues    EBANDS =     -2544.68016616
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62139535 eV

  energy without entropy =     -482.63857240  energy(sigma->0) =     -482.62712103


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8632
   2-  1s   -505.8692
   3-  1s   -505.8692
   4-  1s   -505.8689
   5-  1s   -506.0064
   6-  1s   -506.0267
   7-  1s   -506.0307
   8-  1s   -506.0270
   9-  1s   -506.0342
  10-  1s   -506.0323
  11-  1s   -506.0323
  12-  1s   -506.0312
  13-  1s   -506.1469
  14-  1s   -506.1469
  15-  1s   -506.1478
  16-  1s   -506.1465
  17-  1s   -505.9788
  18-  1s   -505.9760
  19-  1s   -505.9715
  20-  1s   -505.9732
  21-  1s   -505.9188
  22-  1s   -505.9204
  23-  1s   -505.9145
  24-  1s   -505.9148
  25-  1s   -267.2413
  26-  1s   -267.2573
  27-  1s   -267.2587
  28-  1s   -267.2572
  29-  1s   -267.3748
  30-  1s   -267.3742
  31-  1s   -267.3746
  32-  1s   -267.3737
  33-  1s   -267.2782
  34-  1s   -267.2775
  35-  1s   -267.2730
  36-  1s   -267.2741
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3108
  70-  1s   -378.3143
  71-  1s   -378.3156
  72-  1s   -378.3150
  73-  1s   -376.6121
  74-  1s   -376.6138
  75-  1s   -376.6145
  76-  1s   -376.6149
  77-  1s  -9518.5526  2s  -1151.9959  2p   -997.6462  3s   -123.5794  3p    -77.7767
     
  78-  1s  -9518.5436  2s  -1151.9876  2p   -997.6379  3s   -123.5721  3p    -77.7694
     
  79-  1s  -9518.5399  2s  -1151.9840  2p   -997.6343  3s   -123.5683  3p    -77.7656
     
  80-  1s  -9518.5422  2s  -1151.9863  2p   -997.6366  3s   -123.5708  3p    -77.7682
     

 E-fermi :  -0.6830     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0707      2.00000
      2     -22.0268      2.00000
      3     -21.9428      2.00000
      4     -21.9402      2.00000
      5     -21.8748      2.00000
      6     -21.8681      2.00000
      7     -21.8358      2.00000
      8     -21.8239      2.00000
      9     -21.8106      2.00000
     10     -21.7972      2.00000
     11     -21.7863      2.00000
     12     -21.7689      2.00000
     13     -20.0415      2.00000
     14     -20.0345      2.00000
     15     -20.0316      2.00000
     16     -20.0303      2.00000
     17     -19.8458      2.00000
     18     -19.7952      2.00000
     19     -19.6588      2.00000
     20     -19.6544      2.00000
     21     -19.5991      2.00000
     22     -19.5807      2.00000
     23     -19.5568      2.00000
     24     -19.5433      2.00000
     25     -19.5186      2.00000
     26     -19.4689      2.00000
     27     -19.4669      2.00000
     28     -19.4648      2.00000
     29     -14.4693      2.00000
     30     -14.4681      2.00000
     31     -14.4616      2.00000
     32     -14.4602      2.00000
     33      -9.9372      2.00000
     34      -9.8831      2.00000
     35      -9.8639      2.00000
     36      -9.8054      2.00000
     37      -9.7414      2.00000
     38      -9.6710      2.00000
     39      -9.5966      2.00000
     40      -9.5915      2.00000
     41      -9.2699      2.00000
     42      -9.1506      2.00000
     43      -9.1281      2.00000
     44      -9.0389      2.00000
     45      -8.5983      2.00000
     46      -8.5969      2.00000
     47      -8.5911      2.00000
     48      -8.5705      2.00000
     49      -8.5242      2.00000
     50      -8.5220      2.00000
     51      -8.2614      2.00000
     52      -8.2452      2.00000
     53      -8.2317      2.00000
     54      -8.2242      2.00000
     55      -7.8154      2.00000
     56      -7.6445      2.00000
     57      -7.6284      2.00000
     58      -7.6093      2.00000
     59      -7.5386      2.00000
     60      -7.4421      2.00000
     61      -7.4292      2.00000
     62      -7.4189      2.00000
     63      -7.3525      2.00000
     64      -7.3364      2.00000
     65      -7.1525      2.00000
     66      -7.1369      2.00000
     67      -7.1290      2.00000
     68      -7.0486      2.00000
     69      -6.8053      2.00000
     70      -6.7690      2.00000
     71      -6.7391      2.00000
     72      -6.7289      2.00000
     73      -6.6527      2.00000
     74      -6.5498      2.00000
     75      -6.4859      2.00000
     76      -6.3974      2.00000
     77      -6.2650      2.00000
     78      -6.2056      2.00000
     79      -6.1099      2.00000
     80      -6.0826      2.00000
     81      -6.0537      2.00000
     82      -5.9085      2.00000
     83      -5.7581      2.00000
     84      -5.7164      2.00000
     85      -5.6817      2.00000
     86      -5.5982      2.00000
     87      -5.5758      2.00000
     88      -5.5559      2.00000
     89      -5.4963      2.00000
     90      -5.4496      2.00000
     91      -5.4191      2.00000
     92      -5.4038      2.00000
     93      -5.3020      2.00000
     94      -5.2340      2.00000
     95      -5.1437      2.00000
     96      -5.0663      2.00000
     97      -4.9870      2.00000
     98      -4.9594      2.00000
     99      -4.8250      2.00000
    100      -4.7703      2.00000
    101      -4.7553      2.00000
    102      -4.6339      2.00000
    103      -4.5861      2.00000
    104      -4.5702      2.00000
    105      -4.5190      2.00000
    106      -4.4831      2.00000
    107      -4.4405      2.00000
    108      -4.4201      2.00000
    109      -4.2622      2.00000
    110      -4.2444      2.00000
    111      -4.2045      2.00000
    112      -4.1361      2.00000
    113      -4.0998      2.00000
    114      -3.8969      2.00000
    115      -3.7739      2.00000
    116      -3.7688      2.00000
    117      -3.7476      2.00000
    118      -3.3499      2.00000
    119      -2.9821      2.00000
    120      -2.8444      2.00000
    121      -2.8106      2.00000
    122      -2.7214      2.00000
    123      -2.6726      2.00000
    124      -2.6622      2.00000
    125      -2.5883      2.00000
    126      -2.5044      2.00000
    127      -2.4769      2.00000
    128      -2.4445      2.00000
    129      -2.3613      2.00000
    130      -2.3134      2.00000
    131      -2.2922      2.00000
    132      -2.2889      2.00000
    133      -2.2018      2.00000
    134      -2.1681      2.00000
    135      -2.1072      2.00000
    136      -2.0878      2.00000
    137      -2.0764      2.00000
    138      -2.0556      2.00000
    139      -1.8705      2.00000
    140      -1.8651      2.00000
    141      -1.8264      2.00000
    142      -1.6545      2.00000
    143      -1.6423      2.00000
    144      -1.6306      2.00000
    145      -1.3539      2.00000
    146      -1.3073      2.00000
    147      -1.3065      2.00000
    148      -1.2428      2.00000
    149      -1.2421      2.00000
    150      -1.2142      2.00000
    151      -1.1648      2.00000
    152      -1.0578      2.00000
    153      -1.0277      2.00001
    154      -0.8160      2.06798
    155      -0.7467      1.87131
    156      -0.6969      1.23191
    157       3.5928      0.00000
    158       3.6317      0.00000
    159       3.6922      0.00000
    160       3.7646      0.00000
    161       3.7852      0.00000
    162       3.8891      0.00000
    163       4.0250      0.00000
    164       4.0740      0.00000
    165       4.1130      0.00000
    166       4.1268      0.00000
    167       4.2137      0.00000
    168       4.3932      0.00000
    169       4.6182      0.00000
    170       5.1033      0.00000
    171       5.7020      0.00000
    172       5.8614      0.00000
    173       6.0739      0.00000
    174       6.1372      0.00000
    175       6.3192      0.00000
    176       6.3980      0.00000
    177       6.5794      0.00000
    178       6.5948      0.00000
    179       6.7142      0.00000
    180       6.7665      0.00000
    181       6.8680      0.00000
    182       7.1122      0.00000
    183       7.1320      0.00000
    184       7.4117      0.00000
    185       7.4691      0.00000
    186       7.6094      0.00000
    187       7.7299      0.00000
    188       7.7435      0.00000
    189       7.8679      0.00000
    190       7.9208      0.00000
    191       8.0118      0.00000
    192       8.2315      0.00000
    193       8.2325      0.00000
    194       8.2647      0.00000
    195       8.3173      0.00000
    196       8.4374      0.00000
    197       8.5587      0.00000
    198       8.7084      0.00000
    199       8.7364      0.00000
    200       8.7642      0.00000
    201       8.9234      0.00000
    202       9.0865      0.00000
    203       9.2598      0.00000
    204       9.2759      0.00000
    205       9.2802      0.00000
    206       9.3795      0.00000
    207       9.4438      0.00000
    208       9.5955      0.00000
    209       9.7430      0.00000
    210       9.7474      0.00000
    211       9.7586      0.00000
    212       9.9042      0.00000
    213       9.9965      0.00000
    214      10.1734      0.00000
    215      10.1799      0.00000
    216      10.1933      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0444      2.00000
      2     -22.0056      2.00000
      3     -21.9838      2.00000
      4     -21.9611      2.00000
      5     -21.8621      2.00000
      6     -21.8546      2.00000
      7     -21.8373      2.00000
      8     -21.8317      2.00000
      9     -21.8100      2.00000
     10     -21.8024      2.00000
     11     -21.7849      2.00000
     12     -21.7732      2.00000
     13     -20.0387      2.00000
     14     -20.0344      2.00000
     15     -20.0331      2.00000
     16     -20.0309      2.00000
     17     -19.8039      2.00000
     18     -19.7604      2.00000
     19     -19.7131      2.00000
     20     -19.6911      2.00000
     21     -19.5782      2.00000
     22     -19.5606      2.00000
     23     -19.5504      2.00000
     24     -19.5425      2.00000
     25     -19.5154      2.00000
     26     -19.4886      2.00000
     27     -19.4735      2.00000
     28     -19.4718      2.00000
     29     -14.4674      2.00000
     30     -14.4662      2.00000
     31     -14.4634      2.00000
     32     -14.4617      2.00000
     33      -9.9211      2.00000
     34      -9.8912      2.00000
     35      -9.8385      2.00000
     36      -9.8098      2.00000
     37      -9.7189      2.00000
     38      -9.6568      2.00000
     39      -9.6423      2.00000
     40      -9.6179      2.00000
     41      -9.2388      2.00000
     42      -9.1801      2.00000
     43      -9.0562      2.00000
     44      -9.0241      2.00000
     45      -8.6121      2.00000
     46      -8.6025      2.00000
     47      -8.5878      2.00000
     48      -8.5778      2.00000
     49      -8.4782      2.00000
     50      -8.4169      2.00000
     51      -8.2996      2.00000
     52      -8.2587      2.00000
     53      -8.2434      2.00000
     54      -8.1905      2.00000
     55      -8.1111      2.00000
     56      -7.9648      2.00000
     57      -7.5911      2.00000
     58      -7.5272      2.00000
     59      -7.4522      2.00000
     60      -7.4190      2.00000
     61      -7.4170      2.00000
     62      -7.3912      2.00000
     63      -7.3868      2.00000
     64      -7.3550      2.00000
     65      -7.1425      2.00000
     66      -7.1298      2.00000
     67      -7.0798      2.00000
     68      -7.0573      2.00000
     69      -6.7839      2.00000
     70      -6.7303      2.00000
     71      -6.6836      2.00000
     72      -6.6358      2.00000
     73      -6.5891      2.00000
     74      -6.5632      2.00000
     75      -6.4214      2.00000
     76      -6.3953      2.00000
     77      -6.3037      2.00000
     78      -6.2463      2.00000
     79      -6.2118      2.00000
     80      -6.1384      2.00000
     81      -5.9832      2.00000
     82      -5.8492      2.00000
     83      -5.8429      2.00000
     84      -5.7275      2.00000
     85      -5.6907      2.00000
     86      -5.6159      2.00000
     87      -5.5828      2.00000
     88      -5.5573      2.00000
     89      -5.5091      2.00000
     90      -5.4928      2.00000
     91      -5.4305      2.00000
     92      -5.4181      2.00000
     93      -5.1955      2.00000
     94      -5.1616      2.00000
     95      -5.1488      2.00000
     96      -5.0750      2.00000
     97      -4.8657      2.00000
     98      -4.8112      2.00000
     99      -4.7863      2.00000
    100      -4.6906      2.00000
    101      -4.6800      2.00000
    102      -4.6276      2.00000
    103      -4.6246      2.00000
    104      -4.5695      2.00000
    105      -4.5662      2.00000
    106      -4.5124      2.00000
    107      -4.4956      2.00000
    108      -4.4384      2.00000
    109      -4.2528      2.00000
    110      -4.2298      2.00000
    111      -4.1603      2.00000
    112      -4.1443      2.00000
    113      -4.1041      2.00000
    114      -4.0468      2.00000
    115      -4.0245      2.00000
    116      -3.9791      2.00000
    117      -3.6305      2.00000
    118      -3.2884      2.00000
    119      -3.2710      2.00000
    120      -3.1071      2.00000
    121      -2.6453      2.00000
    122      -2.6422      2.00000
    123      -2.5925      2.00000
    124      -2.5397      2.00000
    125      -2.4783      2.00000
    126      -2.4318      2.00000
    127      -2.4005      2.00000
    128      -2.3959      2.00000
    129      -2.3098      2.00000
    130      -2.2696      2.00000
    131      -2.2408      2.00000
    132      -2.2006      2.00000
    133      -2.1946      2.00000
    134      -2.1643      2.00000
    135      -2.1431      2.00000
    136      -2.1199      2.00000
    137      -2.0768      2.00000
    138      -2.0131      2.00000
    139      -1.9750      2.00000
    140      -1.8610      2.00000
    141      -1.8545      2.00000
    142      -1.7264      2.00000
    143      -1.6658      2.00000
    144      -1.6599      2.00000
    145      -1.3653      2.00000
    146      -1.2946      2.00000
    147      -1.2863      2.00000
    148      -1.2710      2.00000
    149      -1.1893      2.00000
    150      -1.1798      2.00000
    151      -1.0920      2.00000
    152      -1.0393      2.00001
    153      -0.9928      2.00011
    154      -0.9059      2.00715
    155      -0.8508      2.03909
    156      -0.8221      2.06419
    157       3.6032      0.00000
    158       3.6744      0.00000
    159       3.7488      0.00000
    160       3.8163      0.00000
    161       3.8502      0.00000
    162       3.8720      0.00000
    163       3.9518      0.00000
    164       3.9868      0.00000
    165       4.0923      0.00000
    166       4.1540      0.00000
    167       4.2203      0.00000
    168       4.3348      0.00000
    169       4.8223      0.00000
    170       5.2856      0.00000
    171       5.2948      0.00000
    172       5.6490      0.00000
    173       6.0293      0.00000
    174       6.0918      0.00000
    175       6.2624      0.00000
    176       6.3020      0.00000
    177       6.5857      0.00000
    178       6.6019      0.00000
    179       6.7454      0.00000
    180       6.8540      0.00000
    181       6.9323      0.00000
    182       7.0509      0.00000
    183       7.1400      0.00000
    184       7.2959      0.00000
    185       7.4428      0.00000
    186       7.5849      0.00000
    187       7.6259      0.00000
    188       7.8730      0.00000
    189       7.9654      0.00000
    190       7.9952      0.00000
    191       8.1632      0.00000
    192       8.1978      0.00000
    193       8.3442      0.00000
    194       8.4217      0.00000
    195       8.4650      0.00000
    196       8.5283      0.00000
    197       8.6283      0.00000
    198       8.7017      0.00000
    199       8.7907      0.00000
    200       8.9023      0.00000
    201       9.0016      0.00000
    202       9.1239      0.00000
    203       9.1623      0.00000
    204       9.2237      0.00000
    205       9.2470      0.00000
    206       9.2979      0.00000
    207       9.3239      0.00000
    208       9.5390      0.00000
    209       9.6526      0.00000
    210       9.7162      0.00000
    211       9.9635      0.00000
    212      10.0211      0.00000
    213      10.0660      0.00000
    214      10.0994      0.00000
    215      10.1437      0.00000
    216      10.1578      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0398      2.00000
      2     -22.0122      2.00000
      3     -21.9334      2.00000
      4     -21.9314      2.00000
      5     -21.9060      2.00000
      6     -21.8954      2.00000
      7     -21.8310      2.00000
      8     -21.8247      2.00000
      9     -21.8093      2.00000
     10     -21.8050      2.00000
     11     -21.7919      2.00000
     12     -21.7754      2.00000
     13     -20.0365      2.00000
     14     -20.0330      2.00000
     15     -20.0320      2.00000
     16     -20.0304      2.00000
     17     -19.8133      2.00000
     18     -19.7784      2.00000
     19     -19.6553      2.00000
     20     -19.6466      2.00000
     21     -19.6376      2.00000
     22     -19.6325      2.00000
     23     -19.5357      2.00000
     24     -19.5309      2.00000
     25     -19.4991      2.00000
     26     -19.4778      2.00000
     27     -19.4730      2.00000
     28     -19.4713      2.00000
     29     -14.4672      2.00000
     30     -14.4664      2.00000
     31     -14.4631      2.00000
     32     -14.4617      2.00000
     33      -9.8452      2.00000
     34      -9.7948      2.00000
     35      -9.7739      2.00000
     36      -9.7061      2.00000
     37      -9.6738      2.00000
     38      -9.6380      2.00000
     39      -9.5738      2.00000
     40      -9.5264      2.00000
     41      -9.4213      2.00000
     42      -9.2925      2.00000
     43      -9.2437      2.00000
     44      -9.2023      2.00000
     45      -8.7072      2.00000
     46      -8.6962      2.00000
     47      -8.5779      2.00000
     48      -8.5745      2.00000
     49      -8.4451      2.00000
     50      -8.4286      2.00000
     51      -8.2636      2.00000
     52      -8.2578      2.00000
     53      -8.2120      2.00000
     54      -8.1837      2.00000
     55      -8.0539      2.00000
     56      -7.9377      2.00000
     57      -7.5542      2.00000
     58      -7.5179      2.00000
     59      -7.4884      2.00000
     60      -7.4615      2.00000
     61      -7.4230      2.00000
     62      -7.3797      2.00000
     63      -7.3590      2.00000
     64      -7.3424      2.00000
     65      -7.1019      2.00000
     66      -7.0993      2.00000
     67      -7.0728      2.00000
     68      -7.0376      2.00000
     69      -6.7314      2.00000
     70      -6.6746      2.00000
     71      -6.6708      2.00000
     72      -6.6215      2.00000
     73      -6.5954      2.00000
     74      -6.5833      2.00000
     75      -6.4897      2.00000
     76      -6.4859      2.00000
     77      -6.3039      2.00000
     78      -6.3000      2.00000
     79      -6.2246      2.00000
     80      -6.2173      2.00000
     81      -6.0023      2.00000
     82      -5.9211      2.00000
     83      -5.7781      2.00000
     84      -5.7519      2.00000
     85      -5.6543      2.00000
     86      -5.5928      2.00000
     87      -5.5801      2.00000
     88      -5.5475      2.00000
     89      -5.5121      2.00000
     90      -5.4614      2.00000
     91      -5.4132      2.00000
     92      -5.3741      2.00000
     93      -5.2127      2.00000
     94      -5.1966      2.00000
     95      -5.1003      2.00000
     96      -5.0975      2.00000
     97      -4.8530      2.00000
     98      -4.8304      2.00000
     99      -4.7717      2.00000
    100      -4.7235      2.00000
    101      -4.6772      2.00000
    102      -4.6631      2.00000
    103      -4.6141      2.00000
    104      -4.5621      2.00000
    105      -4.5486      2.00000
    106      -4.5133      2.00000
    107      -4.4863      2.00000
    108      -4.4498      2.00000
    109      -4.2628      2.00000
    110      -4.2416      2.00000
    111      -4.2076      2.00000
    112      -4.2029      2.00000
    113      -4.1610      2.00000
    114      -4.0623      2.00000
    115      -4.0591      2.00000
    116      -4.0033      2.00000
    117      -3.4910      2.00000
    118      -3.2123      2.00000
    119      -3.0637      2.00000
    120      -2.9920      2.00000
    121      -2.6184      2.00000
    122      -2.6130      2.00000
    123      -2.5431      2.00000
    124      -2.5341      2.00000
    125      -2.4469      2.00000
    126      -2.4231      2.00000
    127      -2.4090      2.00000
    128      -2.3029      2.00000
    129      -2.3016      2.00000
    130      -2.2642      2.00000
    131      -2.2490      2.00000
    132      -2.1937      2.00000
    133      -2.1832      2.00000
    134      -2.1636      2.00000
    135      -2.1176      2.00000
    136      -2.1051      2.00000
    137      -2.0183      2.00000
    138      -2.0161      2.00000
    139      -1.9469      2.00000
    140      -1.9212      2.00000
    141      -1.8357      2.00000
    142      -1.8182      2.00000
    143      -1.7755      2.00000
    144      -1.7223      2.00000
    145      -1.4767      2.00000
    146      -1.4478      2.00000
    147      -1.2763      2.00000
    148      -1.2674      2.00000
    149      -1.1801      2.00000
    150      -1.1449      2.00000
    151      -1.0646      2.00000
    152      -1.0283      2.00001
    153      -1.0069      2.00005
    154      -0.8856      2.01472
    155      -0.8638      2.02830
    156      -0.8231      2.06348
    157       3.5483      0.00000
    158       3.5730      0.00000
    159       3.7220      0.00000
    160       3.7629      0.00000
    161       3.8046      0.00000
    162       3.8600      0.00000
    163       3.9231      0.00000
    164       3.9591      0.00000
    165       4.1968      0.00000
    166       4.2090      0.00000
    167       4.2932      0.00000
    168       4.3682      0.00000
    169       4.9097      0.00000
    170       5.3486      0.00000
    171       5.5832      0.00000
    172       5.7687      0.00000
    173       6.0277      0.00000
    174       6.1432      0.00000
    175       6.1562      0.00000
    176       6.3176      0.00000
    177       6.3341      0.00000
    178       6.4103      0.00000
    179       6.5728      0.00000
    180       6.7105      0.00000
    181       6.9489      0.00000
    182       6.9758      0.00000
    183       7.1227      0.00000
    184       7.1965      0.00000
    185       7.6628      0.00000
    186       7.6811      0.00000
    187       7.8114      0.00000
    188       7.9211      0.00000
    189       7.9336      0.00000
    190       8.0567      0.00000
    191       8.0921      0.00000
    192       8.1277      0.00000
    193       8.2221      0.00000
    194       8.2395      0.00000
    195       8.3936      0.00000
    196       8.5061      0.00000
    197       8.5410      0.00000
    198       8.6675      0.00000
    199       8.8131      0.00000
    200       8.8976      0.00000
    201       8.9012      0.00000
    202       9.0841      0.00000
    203       9.1803      0.00000
    204       9.2044      0.00000
    205       9.2534      0.00000
    206       9.4711      0.00000
    207       9.5548      0.00000
    208       9.6829      0.00000
    209       9.7502      0.00000
    210       9.8043      0.00000
    211       9.8836      0.00000
    212       9.9221      0.00000
    213       9.9914      0.00000
    214      10.0869      0.00000
    215      10.1241      0.00000
    216      10.2168      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0178      2.00000
      2     -21.9941      2.00000
      3     -21.9672      2.00000
      4     -21.9530      2.00000
      5     -21.8840      2.00000
      6     -21.8777      2.00000
      7     -21.8431      2.00000
      8     -21.8391      2.00000
      9     -21.8143      2.00000
     10     -21.8051      2.00000
     11     -21.7880      2.00000
     12     -21.7772      2.00000
     13     -20.0354      2.00000
     14     -20.0334      2.00000
     15     -20.0321      2.00000
     16     -20.0304      2.00000
     17     -19.7786      2.00000
     18     -19.7496      2.00000
     19     -19.7001      2.00000
     20     -19.6828      2.00000
     21     -19.6027      2.00000
     22     -19.6012      2.00000
     23     -19.5479      2.00000
     24     -19.5452      2.00000
     25     -19.5069      2.00000
     26     -19.5000      2.00000
     27     -19.4689      2.00000
     28     -19.4642      2.00000
     29     -14.4662      2.00000
     30     -14.4654      2.00000
     31     -14.4639      2.00000
     32     -14.4622      2.00000
     33      -9.8355      2.00000
     34      -9.8056      2.00000
     35      -9.7560      2.00000
     36      -9.7155      2.00000
     37      -9.6377      2.00000
     38      -9.6255      2.00000
     39      -9.5854      2.00000
     40      -9.5593      2.00000
     41      -9.3837      2.00000
     42      -9.2984      2.00000
     43      -9.2662      2.00000
     44      -9.2189      2.00000
     45      -8.7189      2.00000
     46      -8.7045      2.00000
     47      -8.5852      2.00000
     48      -8.5747      2.00000
     49      -8.4108      2.00000
     50      -8.3601      2.00000
     51      -8.3019      2.00000
     52      -8.2766      2.00000
     53      -8.2104      2.00000
     54      -8.1350      2.00000
     55      -8.1135      2.00000
     56      -7.9865      2.00000
     57      -7.5389      2.00000
     58      -7.5190      2.00000
     59      -7.4926      2.00000
     60      -7.4696      2.00000
     61      -7.3981      2.00000
     62      -7.3764      2.00000
     63      -7.3637      2.00000
     64      -7.3443      2.00000
     65      -7.0978      2.00000
     66      -7.0902      2.00000
     67      -7.0761      2.00000
     68      -7.0474      2.00000
     69      -6.7522      2.00000
     70      -6.6891      2.00000
     71      -6.6783      2.00000
     72      -6.6447      2.00000
     73      -6.5741      2.00000
     74      -6.5545      2.00000
     75      -6.4751      2.00000
     76      -6.4301      2.00000
     77      -6.3177      2.00000
     78      -6.3086      2.00000
     79      -6.2451      2.00000
     80      -6.2023      2.00000
     81      -5.9889      2.00000
     82      -5.9268      2.00000
     83      -5.8114      2.00000
     84      -5.7786      2.00000
     85      -5.6421      2.00000
     86      -5.6089      2.00000
     87      -5.5744      2.00000
     88      -5.5402      2.00000
     89      -5.5039      2.00000
     90      -5.4861      2.00000
     91      -5.4181      2.00000
     92      -5.3667      2.00000
     93      -5.2241      2.00000
     94      -5.1640      2.00000
     95      -5.1192      2.00000
     96      -5.1054      2.00000
     97      -4.8889      2.00000
     98      -4.8304      2.00000
     99      -4.7761      2.00000
    100      -4.7397      2.00000
    101      -4.6969      2.00000
    102      -4.6696      2.00000
    103      -4.6268      2.00000
    104      -4.6133      2.00000
    105      -4.5845      2.00000
    106      -4.5145      2.00000
    107      -4.4641      2.00000
    108      -4.4271      2.00000
    109      -4.2661      2.00000
    110      -4.2493      2.00000
    111      -4.2420      2.00000
    112      -4.2173      2.00000
    113      -4.1173      2.00000
    114      -4.0428      2.00000
    115      -4.0118      2.00000
    116      -3.8822      2.00000
    117      -3.3344      2.00000
    118      -3.1302      2.00000
    119      -2.9353      2.00000
    120      -2.8807      2.00000
    121      -2.8038      2.00000
    122      -2.7641      2.00000
    123      -2.6227      2.00000
    124      -2.5361      2.00000
    125      -2.4786      2.00000
    126      -2.4234      2.00000
    127      -2.3660      2.00000
    128      -2.3334      2.00000
    129      -2.2982      2.00000
    130      -2.2738      2.00000
    131      -2.2422      2.00000
    132      -2.2119      2.00000
    133      -2.1740      2.00000
    134      -2.1130      2.00000
    135      -2.0794      2.00000
    136      -2.0486      2.00000
    137      -2.0132      2.00000
    138      -1.9914      2.00000
    139      -1.9617      2.00000
    140      -1.9272      2.00000
    141      -1.8622      2.00000
    142      -1.8011      2.00000
    143      -1.7549      2.00000
    144      -1.7392      2.00000
    145      -1.4830      2.00000
    146      -1.4482      2.00000
    147      -1.3483      2.00000
    148      -1.2882      2.00000
    149      -1.2339      2.00000
    150      -1.1696      2.00000
    151      -1.1356      2.00000
    152      -1.1049      2.00000
    153      -0.9544      2.00085
    154      -0.8923      2.01173
    155      -0.8314      2.05678
    156      -0.7749      2.02902
    157       3.5961      0.00000
    158       3.6409      0.00000
    159       3.7014      0.00000
    160       3.7638      0.00000
    161       3.8278      0.00000
    162       3.8756      0.00000
    163       3.9056      0.00000
    164       3.9486      0.00000
    165       4.1306      0.00000
    166       4.2167      0.00000
    167       4.2658      0.00000
    168       4.3311      0.00000
    169       5.0668      0.00000
    170       5.4357      0.00000
    171       5.5022      0.00000
    172       5.7121      0.00000
    173       5.8464      0.00000
    174       5.9910      0.00000
    175       6.0465      0.00000
    176       6.1653      0.00000
    177       6.3443      0.00000
    178       6.3955      0.00000
    179       6.4616      0.00000
    180       6.6038      0.00000
    181       7.0558      0.00000
    182       7.1060      0.00000
    183       7.2678      0.00000
    184       7.3401      0.00000
    185       7.6650      0.00000
    186       7.7633      0.00000
    187       7.8532      0.00000
    188       7.9513      0.00000
    189       8.0366      0.00000
    190       8.0695      0.00000
    191       8.1404      0.00000
    192       8.2217      0.00000
    193       8.3409      0.00000
    194       8.3690      0.00000
    195       8.4290      0.00000
    196       8.4789      0.00000
    197       8.6124      0.00000
    198       8.6643      0.00000
    199       8.8268      0.00000
    200       8.9435      0.00000
    201       9.0515      0.00000
    202       9.1137      0.00000
    203       9.1680      0.00000
    204       9.2744      0.00000
    205       9.3044      0.00000
    206       9.4113      0.00000
    207       9.5103      0.00000
    208       9.5717      0.00000
    209       9.6607      0.00000
    210       9.7470      0.00000
    211       9.8133      0.00000
    212       9.8993      0.00000
    213       9.9865      0.00000
    214      10.0328      0.00000
    215      10.1091      0.00000
    216      10.1507      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0444      2.00000
      2     -22.0056      2.00000
      3     -21.9839      2.00000
      4     -21.9610      2.00000
      5     -21.8615      2.00000
      6     -21.8554      2.00000
      7     -21.8380      2.00000
      8     -21.8306      2.00000
      9     -21.8098      2.00000
     10     -21.8033      2.00000
     11     -21.7845      2.00000
     12     -21.7733      2.00000
     13     -20.0388      2.00000
     14     -20.0345      2.00000
     15     -20.0330      2.00000
     16     -20.0310      2.00000
     17     -19.8039      2.00000
     18     -19.7604      2.00000
     19     -19.7131      2.00000
     20     -19.6911      2.00000
     21     -19.5782      2.00000
     22     -19.5607      2.00000
     23     -19.5505      2.00000
     24     -19.5425      2.00000
     25     -19.5154      2.00000
     26     -19.4886      2.00000
     27     -19.4735      2.00000
     28     -19.4718      2.00000
     29     -14.4674      2.00000
     30     -14.4661      2.00000
     31     -14.4633      2.00000
     32     -14.4617      2.00000
     33      -9.9211      2.00000
     34      -9.8912      2.00000
     35      -9.8385      2.00000
     36      -9.8098      2.00000
     37      -9.7189      2.00000
     38      -9.6565      2.00000
     39      -9.6423      2.00000
     40      -9.6178      2.00000
     41      -9.2389      2.00000
     42      -9.1805      2.00000
     43      -9.0557      2.00000
     44      -9.0241      2.00000
     45      -8.6120      2.00000
     46      -8.6026      2.00000
     47      -8.5881      2.00000
     48      -8.5777      2.00000
     49      -8.4779      2.00000
     50      -8.4176      2.00000
     51      -8.2998      2.00000
     52      -8.2584      2.00000
     53      -8.2426      2.00000
     54      -8.1909      2.00000
     55      -8.1111      2.00000
     56      -7.9648      2.00000
     57      -7.5910      2.00000
     58      -7.5277      2.00000
     59      -7.4518      2.00000
     60      -7.4192      2.00000
     61      -7.4173      2.00000
     62      -7.3912      2.00000
     63      -7.3864      2.00000
     64      -7.3550      2.00000
     65      -7.1428      2.00000
     66      -7.1296      2.00000
     67      -7.0798      2.00000
     68      -7.0574      2.00000
     69      -6.7839      2.00000
     70      -6.7302      2.00000
     71      -6.6838      2.00000
     72      -6.6365      2.00000
     73      -6.5884      2.00000
     74      -6.5626      2.00000
     75      -6.4220      2.00000
     76      -6.3942      2.00000
     77      -6.3058      2.00000
     78      -6.2454      2.00000
     79      -6.2120      2.00000
     80      -6.1382      2.00000
     81      -5.9829      2.00000
     82      -5.8494      2.00000
     83      -5.8429      2.00000
     84      -5.7276      2.00000
     85      -5.6908      2.00000
     86      -5.6160      2.00000
     87      -5.5830      2.00000
     88      -5.5574      2.00000
     89      -5.5094      2.00000
     90      -5.4920      2.00000
     91      -5.4300      2.00000
     92      -5.4187      2.00000
     93      -5.1954      2.00000
     94      -5.1615      2.00000
     95      -5.1489      2.00000
     96      -5.0750      2.00000
     97      -4.8652      2.00000
     98      -4.8119      2.00000
     99      -4.7863      2.00000
    100      -4.6907      2.00000
    101      -4.6801      2.00000
    102      -4.6272      2.00000
    103      -4.6247      2.00000
    104      -4.5690      2.00000
    105      -4.5660      2.00000
    106      -4.5130      2.00000
    107      -4.4956      2.00000
    108      -4.4383      2.00000
    109      -4.2519      2.00000
    110      -4.2308      2.00000
    111      -4.1605      2.00000
    112      -4.1444      2.00000
    113      -4.1040      2.00000
    114      -4.0455      2.00000
    115      -4.0256      2.00000
    116      -3.9790      2.00000
    117      -3.6304      2.00000
    118      -3.2887      2.00000
    119      -3.2714      2.00000
    120      -3.1067      2.00000
    121      -2.6450      2.00000
    122      -2.6423      2.00000
    123      -2.5922      2.00000
    124      -2.5400      2.00000
    125      -2.4786      2.00000
    126      -2.4323      2.00000
    127      -2.4000      2.00000
    128      -2.3955      2.00000
    129      -2.3101      2.00000
    130      -2.2702      2.00000
    131      -2.2410      2.00000
    132      -2.2000      2.00000
    133      -2.1939      2.00000
    134      -2.1637      2.00000
    135      -2.1446      2.00000
    136      -2.1189      2.00000
    137      -2.0765      2.00000
    138      -2.0132      2.00000
    139      -1.9758      2.00000
    140      -1.8604      2.00000
    141      -1.8550      2.00000
    142      -1.7270      2.00000
    143      -1.6658      2.00000
    144      -1.6593      2.00000
    145      -1.3651      2.00000
    146      -1.2947      2.00000
    147      -1.2861      2.00000
    148      -1.2715      2.00000
    149      -1.1891      2.00000
    150      -1.1796      2.00000
    151      -1.0919      2.00000
    152      -1.0403      2.00001
    153      -0.9923      2.00011
    154      -0.9053      2.00729
    155      -0.8511      2.03876
    156      -0.8221      2.06422
    157       3.6033      0.00000
    158       3.6743      0.00000
    159       3.7484      0.00000
    160       3.8164      0.00000
    161       3.8505      0.00000
    162       3.8721      0.00000
    163       3.9518      0.00000
    164       3.9869      0.00000
    165       4.0918      0.00000
    166       4.1542      0.00000
    167       4.2206      0.00000
    168       4.3347      0.00000
    169       4.8224      0.00000
    170       5.2858      0.00000
    171       5.2943      0.00000
    172       5.6496      0.00000
    173       6.0303      0.00000
    174       6.0914      0.00000
    175       6.2614      0.00000
    176       6.3006      0.00000
    177       6.5862      0.00000
    178       6.6034      0.00000
    179       6.7457      0.00000
    180       6.8540      0.00000
    181       6.9317      0.00000
    182       7.0511      0.00000
    183       7.1391      0.00000
    184       7.2960      0.00000
    185       7.4433      0.00000
    186       7.5840      0.00000
    187       7.6266      0.00000
    188       7.8736      0.00000
    189       7.9651      0.00000
    190       7.9950      0.00000
    191       8.1633      0.00000
    192       8.1976      0.00000
    193       8.3446      0.00000
    194       8.4215      0.00000
    195       8.4653      0.00000
    196       8.5282      0.00000
    197       8.6281      0.00000
    198       8.7002      0.00000
    199       8.7918      0.00000
    200       8.9026      0.00000
    201       9.0015      0.00000
    202       9.1241      0.00000
    203       9.1616      0.00000
    204       9.2240      0.00000
    205       9.2469      0.00000
    206       9.2975      0.00000
    207       9.3236      0.00000
    208       9.5388      0.00000
    209       9.6534      0.00000
    210       9.7181      0.00000
    211       9.9634      0.00000
    212      10.0206      0.00000
    213      10.0670      0.00000
    214      10.0989      0.00000
    215      10.1426      0.00000
    216      10.1586      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0180      2.00000
      2     -21.9943      2.00000
      3     -21.9663      2.00000
      4     -21.9528      2.00000
      5     -21.8851      2.00000
      6     -21.8763      2.00000
      7     -21.8474      2.00000
      8     -21.8358      2.00000
      9     -21.8147      2.00000
     10     -21.8038      2.00000
     11     -21.7888      2.00000
     12     -21.7771      2.00000
     13     -20.0355      2.00000
     14     -20.0331      2.00000
     15     -20.0323      2.00000
     16     -20.0305      2.00000
     17     -19.7783      2.00000
     18     -19.7496      2.00000
     19     -19.7003      2.00000
     20     -19.6831      2.00000
     21     -19.6021      2.00000
     22     -19.6016      2.00000
     23     -19.5476      2.00000
     24     -19.5454      2.00000
     25     -19.5057      2.00000
     26     -19.5012      2.00000
     27     -19.4691      2.00000
     28     -19.4639      2.00000
     29     -14.4662      2.00000
     30     -14.4655      2.00000
     31     -14.4639      2.00000
     32     -14.4622      2.00000
     33      -9.8353      2.00000
     34      -9.8059      2.00000
     35      -9.7556      2.00000
     36      -9.7153      2.00000
     37      -9.6374      2.00000
     38      -9.6265      2.00000
     39      -9.5858      2.00000
     40      -9.5587      2.00000
     41      -9.3838      2.00000
     42      -9.2975      2.00000
     43      -9.2665      2.00000
     44      -9.2192      2.00000
     45      -8.7158      2.00000
     46      -8.7074      2.00000
     47      -8.5831      2.00000
     48      -8.5771      2.00000
     49      -8.4112      2.00000
     50      -8.3594      2.00000
     51      -8.3024      2.00000
     52      -8.2767      2.00000
     53      -8.2111      2.00000
     54      -8.1347      2.00000
     55      -8.1129      2.00000
     56      -7.9870      2.00000
     57      -7.5376      2.00000
     58      -7.5195      2.00000
     59      -7.4924      2.00000
     60      -7.4698      2.00000
     61      -7.3993      2.00000
     62      -7.3757      2.00000
     63      -7.3629      2.00000
     64      -7.3450      2.00000
     65      -7.0979      2.00000
     66      -7.0909      2.00000
     67      -7.0754      2.00000
     68      -7.0475      2.00000
     69      -6.7519      2.00000
     70      -6.6882      2.00000
     71      -6.6774      2.00000
     72      -6.6434      2.00000
     73      -6.5749      2.00000
     74      -6.5549      2.00000
     75      -6.4762      2.00000
     76      -6.4290      2.00000
     77      -6.3220      2.00000
     78      -6.3100      2.00000
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     80      -6.1992      2.00000
     81      -5.9889      2.00000
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    114      -4.0422      2.00000
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    116      -3.8834      2.00000
    117      -3.3345      2.00000
    118      -3.1307      2.00000
    119      -2.9366      2.00000
    120      -2.8819      2.00000
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    122      -2.7620      2.00000
    123      -2.6224      2.00000
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    127      -2.3665      2.00000
    128      -2.3338      2.00000
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    131      -2.2430      2.00000
    132      -2.2122      2.00000
    133      -2.1731      2.00000
    134      -2.1137      2.00000
    135      -2.0779      2.00000
    136      -2.0485      2.00000
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    138      -1.9908      2.00000
    139      -1.9613      2.00000
    140      -1.9287      2.00000
    141      -1.8621      2.00000
    142      -1.8008      2.00000
    143      -1.7560      2.00000
    144      -1.7391      2.00000
    145      -1.4826      2.00000
    146      -1.4485      2.00000
    147      -1.3492      2.00000
    148      -1.2896      2.00000
    149      -1.2336      2.00000
    150      -1.1692      2.00000
    151      -1.1341      2.00000
    152      -1.1057      2.00000
    153      -0.9562      2.00077
    154      -0.8914      2.01210
    155      -0.8306      2.05747
    156      -0.7748      2.02861
    157       3.5953      0.00000
    158       3.6412      0.00000
    159       3.7033      0.00000
    160       3.7632      0.00000
    161       3.8261      0.00000
    162       3.8770      0.00000
    163       3.9051      0.00000
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    165       4.1314      0.00000
    166       4.2166      0.00000
    167       4.2647      0.00000
    168       4.3319      0.00000
    169       5.0675      0.00000
    170       5.4339      0.00000
    171       5.5023      0.00000
    172       5.7126      0.00000
    173       5.8468      0.00000
    174       5.9916      0.00000
    175       6.0457      0.00000
    176       6.1663      0.00000
    177       6.3440      0.00000
    178       6.3954      0.00000
    179       6.4621      0.00000
    180       6.6027      0.00000
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    183       7.2680      0.00000
    184       7.3396      0.00000
    185       7.6649      0.00000
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    213       9.9856      0.00000
    214      10.0340      0.00000
    215      10.1076      0.00000
    216      10.1516      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0397      2.00000
      2     -22.0122      2.00000
      3     -21.9334      2.00000
      4     -21.9315      2.00000
      5     -21.9053      2.00000
      6     -21.8958      2.00000
      7     -21.8320      2.00000
      8     -21.8247      2.00000
      9     -21.8109      2.00000
     10     -21.8021      2.00000
     11     -21.7914      2.00000
     12     -21.7764      2.00000
     13     -20.0365      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0303      2.00000
     17     -19.8133      2.00000
     18     -19.7785      2.00000
     19     -19.6553      2.00000
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     21     -19.6375      2.00000
     22     -19.6326      2.00000
     23     -19.5355      2.00000
     24     -19.5313      2.00000
     25     -19.4987      2.00000
     26     -19.4779      2.00000
     27     -19.4730      2.00000
     28     -19.4713      2.00000
     29     -14.4672      2.00000
     30     -14.4663      2.00000
     31     -14.4631      2.00000
     32     -14.4617      2.00000
     33      -9.8453      2.00000
     34      -9.7948      2.00000
     35      -9.7738      2.00000
     36      -9.7062      2.00000
     37      -9.6738      2.00000
     38      -9.6378      2.00000
     39      -9.5734      2.00000
     40      -9.5264      2.00000
     41      -9.4225      2.00000
     42      -9.2914      2.00000
     43      -9.2433      2.00000
     44      -9.2031      2.00000
     45      -8.7073      2.00000
     46      -8.6962      2.00000
     47      -8.5782      2.00000
     48      -8.5737      2.00000
     49      -8.4449      2.00000
     50      -8.4291      2.00000
     51      -8.2642      2.00000
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     53      -8.2112      2.00000
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     55      -8.0539      2.00000
     56      -7.9378      2.00000
     57      -7.5539      2.00000
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     59      -7.4889      2.00000
     60      -7.4615      2.00000
     61      -7.4234      2.00000
     62      -7.3791      2.00000
     63      -7.3586      2.00000
     64      -7.3424      2.00000
     65      -7.1015      2.00000
     66      -7.0995      2.00000
     67      -7.0730      2.00000
     68      -7.0377      2.00000
     69      -6.7315      2.00000
     70      -6.6750      2.00000
     71      -6.6697      2.00000
     72      -6.6217      2.00000
     73      -6.5951      2.00000
     74      -6.5839      2.00000
     75      -6.4895      2.00000
     76      -6.4865      2.00000
     77      -6.3045      2.00000
     78      -6.2995      2.00000
     79      -6.2248      2.00000
     80      -6.2167      2.00000
     81      -6.0023      2.00000
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     83      -5.7791      2.00000
     84      -5.7515      2.00000
     85      -5.6538      2.00000
     86      -5.5928      2.00000
     87      -5.5797      2.00000
     88      -5.5478      2.00000
     89      -5.5119      2.00000
     90      -5.4627      2.00000
     91      -5.4123      2.00000
     92      -5.3741      2.00000
     93      -5.2123      2.00000
     94      -5.1969      2.00000
     95      -5.1004      2.00000
     96      -5.0977      2.00000
     97      -4.8524      2.00000
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     99      -4.7713      2.00000
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    153      -1.0067      2.00005
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    157       3.5486      0.00000
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    190       8.0566      0.00000
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    211       9.8848      0.00000
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    213       9.9907      0.00000
    214      10.0902      0.00000
    215      10.1225      0.00000
    216      10.2167      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0180      2.00000
      2     -21.9944      2.00000
      3     -21.9662      2.00000
      4     -21.9529      2.00000
      5     -21.8838      2.00000
      6     -21.8779      2.00000
      7     -21.8442      2.00000
      8     -21.8396      2.00000
      9     -21.8155      2.00000
     10     -21.8020      2.00000
     11     -21.7876      2.00000
     12     -21.7783      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0325      2.00000
     16     -20.0303      2.00000
     17     -19.7783      2.00000
     18     -19.7497      2.00000
     19     -19.7001      2.00000
     20     -19.6832      2.00000
     21     -19.6023      2.00000
     22     -19.6014      2.00000
     23     -19.5479      2.00000
     24     -19.5451      2.00000
     25     -19.5055      2.00000
     26     -19.5014      2.00000
     27     -19.4691      2.00000
     28     -19.4639      2.00000
     29     -14.4662      2.00000
     30     -14.4654      2.00000
     31     -14.4639      2.00000
     32     -14.4622      2.00000
     33      -9.8355      2.00000
     34      -9.8057      2.00000
     35      -9.7554      2.00000
     36      -9.7153      2.00000
     37      -9.6378      2.00000
     38      -9.6269      2.00000
     39      -9.5853      2.00000
     40      -9.5584      2.00000
     41      -9.3848      2.00000
     42      -9.2971      2.00000
     43      -9.2653      2.00000
     44      -9.2201      2.00000
     45      -8.7161      2.00000
     46      -8.7073      2.00000
     47      -8.5827      2.00000
     48      -8.5771      2.00000
     49      -8.4118      2.00000
     50      -8.3586      2.00000
     51      -8.3023      2.00000
     52      -8.2771      2.00000
     53      -8.2111      2.00000
     54      -8.1346      2.00000
     55      -8.1132      2.00000
     56      -7.9870      2.00000
     57      -7.5376      2.00000
     58      -7.5198      2.00000
     59      -7.4925      2.00000
     60      -7.4696      2.00000
     61      -7.3995      2.00000
     62      -7.3756      2.00000
     63      -7.3621      2.00000
     64      -7.3452      2.00000
     65      -7.0973      2.00000
     66      -7.0909      2.00000
     67      -7.0760      2.00000
     68      -7.0475      2.00000
     69      -6.7520      2.00000
     70      -6.6882      2.00000
     71      -6.6759      2.00000
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     75      -6.4758      2.00000
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     77      -6.3225      2.00000
     78      -6.3089      2.00000
     79      -6.2433      2.00000
     80      -6.2000      2.00000
     81      -5.9890      2.00000
     82      -5.9271      2.00000
     83      -5.8112      2.00000
     84      -5.7793      2.00000
     85      -5.6414      2.00000
     86      -5.6087      2.00000
     87      -5.5745      2.00000
     88      -5.5402      2.00000
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     90      -5.4868      2.00000
     91      -5.4179      2.00000
     92      -5.3661      2.00000
     93      -5.2240      2.00000
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     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8302      2.00000
     99      -4.7779      2.00000
    100      -4.7381      2.00000
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    157       3.5956      0.00000
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    165       4.1321      0.00000
    166       4.2165      0.00000
    167       4.2618      0.00000
    168       4.3338      0.00000
    169       5.0672      0.00000
    170       5.4336      0.00000
    171       5.5034      0.00000
    172       5.7125      0.00000
    173       5.8462      0.00000
    174       5.9909      0.00000
    175       6.0472      0.00000
    176       6.1650      0.00000
    177       6.3457      0.00000
    178       6.3957      0.00000
    179       6.4602      0.00000
    180       6.6034      0.00000
    181       7.0563      0.00000
    182       7.1061      0.00000
    183       7.2675      0.00000
    184       7.3399      0.00000
    185       7.6647      0.00000
    186       7.7636      0.00000
    187       7.8536      0.00000
    188       7.9509      0.00000
    189       8.0366      0.00000
    190       8.0694      0.00000
    191       8.1409      0.00000
    192       8.2209      0.00000
    193       8.3413      0.00000
    194       8.3686      0.00000
    195       8.4284      0.00000
    196       8.4789      0.00000
    197       8.6129      0.00000
    198       8.6657      0.00000
    199       8.8268      0.00000
    200       8.9437      0.00000
    201       9.0504      0.00000
    202       9.1142      0.00000
    203       9.1683      0.00000
    204       9.2756      0.00000
    205       9.3030      0.00000
    206       9.4123      0.00000
    207       9.5108      0.00000
    208       9.5718      0.00000
    209       9.6619      0.00000
    210       9.7440      0.00000
    211       9.8147      0.00000
    212       9.9010      0.00000
    213       9.9863      0.00000
    214      10.0315      0.00000
    215      10.1089      0.00000
    216      10.1501      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0177      2.00000
      2     -21.9941      2.00000
      3     -21.9672      2.00000
      4     -21.9529      2.00000
      5     -21.8844      2.00000
      6     -21.8764      2.00000
      7     -21.8467      2.00000
      8     -21.8368      2.00000
      9     -21.8149      2.00000
     10     -21.8038      2.00000
     11     -21.7879      2.00000
     12     -21.7777      2.00000
     13     -20.0353      2.00000
     14     -20.0335      2.00000
     15     -20.0322      2.00000
     16     -20.0303      2.00000
     17     -19.7786      2.00000
     18     -19.7497      2.00000
     19     -19.7000      2.00000
     20     -19.6828      2.00000
     21     -19.6027      2.00000
     22     -19.6012      2.00000
     23     -19.5480      2.00000
     24     -19.5450      2.00000
     25     -19.5067      2.00000
     26     -19.5002      2.00000
     27     -19.4689      2.00000
     28     -19.4642      2.00000
     29     -14.4662      2.00000
     30     -14.4654      2.00000
     31     -14.4639      2.00000
     32     -14.4622      2.00000
     33      -9.8357      2.00000
     34      -9.8054      2.00000
     35      -9.7555      2.00000
     36      -9.7157      2.00000
     37      -9.6378      2.00000
     38      -9.6263      2.00000
     39      -9.5844      2.00000
     40      -9.5591      2.00000
     41      -9.3850      2.00000
     42      -9.2983      2.00000
     43      -9.2644      2.00000
     44      -9.2200      2.00000
     45      -8.7189      2.00000
     46      -8.7044      2.00000
     47      -8.5854      2.00000
     48      -8.5744      2.00000
     49      -8.4108      2.00000
     50      -8.3602      2.00000
     51      -8.3019      2.00000
     52      -8.2769      2.00000
     53      -8.2096      2.00000
     54      -8.1353      2.00000
     55      -8.1135      2.00000
     56      -7.9865      2.00000
     57      -7.5389      2.00000
     58      -7.5197      2.00000
     59      -7.4932      2.00000
     60      -7.4683      2.00000
     61      -7.3986      2.00000
     62      -7.3759      2.00000
     63      -7.3637      2.00000
     64      -7.3442      2.00000
     65      -7.0976      2.00000
     66      -7.0906      2.00000
     67      -7.0764      2.00000
     68      -7.0470      2.00000
     69      -6.7525      2.00000
     70      -6.6892      2.00000
     71      -6.6779      2.00000
     72      -6.6449      2.00000
     73      -6.5735      2.00000
     74      -6.5542      2.00000
     75      -6.4757      2.00000
     76      -6.4301      2.00000
     77      -6.3223      2.00000
     78      -6.3043      2.00000
     79      -6.2446      2.00000
     80      -6.2024      2.00000
     81      -5.9888      2.00000
     82      -5.9267      2.00000
     83      -5.8122      2.00000
     84      -5.7785      2.00000
     85      -5.6411      2.00000
     86      -5.6090      2.00000
     87      -5.5742      2.00000
     88      -5.5401      2.00000
     89      -5.5052      2.00000
     90      -5.4859      2.00000
     91      -5.4181      2.00000
     92      -5.3664      2.00000
     93      -5.2237      2.00000
     94      -5.1642      2.00000
     95      -5.1193      2.00000
     96      -5.1054      2.00000
     97      -4.8893      2.00000
     98      -4.8299      2.00000
     99      -4.7766      2.00000
    100      -4.7400      2.00000
    101      -4.6969      2.00000
    102      -4.6690      2.00000
    103      -4.6267      2.00000
    104      -4.6126      2.00000
    105      -4.5854      2.00000
    106      -4.5144      2.00000
    107      -4.4637      2.00000
    108      -4.4270      2.00000
    109      -4.2672      2.00000
    110      -4.2492      2.00000
    111      -4.2413      2.00000
    112      -4.2179      2.00000
    113      -4.1172      2.00000
    114      -4.0411      2.00000
    115      -4.0128      2.00000
    116      -3.8825      2.00000
    117      -3.3340      2.00000
    118      -3.1311      2.00000
    119      -2.9348      2.00000
    120      -2.8807      2.00000
    121      -2.8040      2.00000
    122      -2.7639      2.00000
    123      -2.6222      2.00000
    124      -2.5366      2.00000
    125      -2.4783      2.00000
    126      -2.4239      2.00000
    127      -2.3663      2.00000
    128      -2.3332      2.00000
    129      -2.2976      2.00000
    130      -2.2732      2.00000
    131      -2.2435      2.00000
    132      -2.2110      2.00000
    133      -2.1757      2.00000
    134      -2.1122      2.00000
    135      -2.0787      2.00000
    136      -2.0490      2.00000
    137      -2.0128      2.00000
    138      -1.9913      2.00000
    139      -1.9610      2.00000
    140      -1.9284      2.00000
    141      -1.8615      2.00000
    142      -1.8009      2.00000
    143      -1.7554      2.00000
    144      -1.7392      2.00000
    145      -1.4835      2.00000
    146      -1.4478      2.00000
    147      -1.3477      2.00000
    148      -1.2885      2.00000
    149      -1.2363      2.00000
    150      -1.1690      2.00000
    151      -1.1333      2.00000
    152      -1.1050      2.00000
    153      -0.9556      2.00080
    154      -0.8928      2.01153
    155      -0.8306      2.05747
    156      -0.7749      2.02895
    157       3.5965      0.00000
    158       3.6408      0.00000
    159       3.7014      0.00000
    160       3.7630      0.00000
    161       3.8279      0.00000
    162       3.8756      0.00000
    163       3.9048      0.00000
    164       3.9497      0.00000
    165       4.1333      0.00000
    166       4.2153      0.00000
    167       4.2624      0.00000
    168       4.3333      0.00000
    169       5.0667      0.00000
    170       5.4353      0.00000
    171       5.5028      0.00000
    172       5.7122      0.00000
    173       5.8470      0.00000
    174       5.9889      0.00000
    175       6.0466      0.00000
    176       6.1664      0.00000
    177       6.3457      0.00000
    178       6.3972      0.00000
    179       6.4586      0.00000
    180       6.6038      0.00000
    181       7.0560      0.00000
    182       7.1053      0.00000
    183       7.2680      0.00000
    184       7.3403      0.00000
    185       7.6645      0.00000
    186       7.7636      0.00000
    187       7.8535      0.00000
    188       7.9515      0.00000
    189       8.0364      0.00000
    190       8.0694      0.00000
    191       8.1402      0.00000
    192       8.2217      0.00000
    193       8.3415      0.00000
    194       8.3692      0.00000
    195       8.4294      0.00000
    196       8.4795      0.00000
    197       8.6130      0.00000
    198       8.6647      0.00000
    199       8.8250      0.00000
    200       8.9430      0.00000
    201       9.0522      0.00000
    202       9.1140      0.00000
    203       9.1670      0.00000
    204       9.2751      0.00000
    205       9.3026      0.00000
    206       9.4118      0.00000
    207       9.5106      0.00000
    208       9.5724      0.00000
    209       9.6622      0.00000
    210       9.7455      0.00000
    211       9.8150      0.00000
    212       9.8973      0.00000
    213       9.9869      0.00000
    214      10.0310      0.00000
    215      10.1087      0.00000
    216      10.1516      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.968 -15.843   0.102   0.037   0.031  -0.129  -0.046  -0.038
-15.843  19.380  -0.130  -0.047  -0.039   0.164   0.059   0.049
  0.102  -0.130  -9.513  -0.017  -0.070  11.627   0.023   0.093
  0.037  -0.047  -0.017  -9.409  -0.030   0.023  11.489   0.040
  0.031  -0.039  -0.070  -0.030  -9.404   0.093   0.040  11.482
 -0.129   0.164  11.627   0.023   0.093 -14.101  -0.030  -0.125
 -0.046   0.059   0.023  11.489   0.040  -0.030 -13.916  -0.054
 -0.038   0.049   0.093   0.040  11.482  -0.125  -0.054 -13.905
 total augmentation occupancy for first ion, spin component:           1
  2.770   0.474  -0.428  -0.139  -0.162  -0.188  -0.062  -0.069
  0.474   0.156  -0.371  -0.128  -0.123  -0.097  -0.032  -0.035
 -0.428  -0.371   2.473   0.166   0.185   0.437   0.059   0.120
 -0.139  -0.128   0.166   2.025  -0.016   0.059   0.217   0.028
 -0.162  -0.123   0.185  -0.016   2.198   0.120   0.028   0.253
 -0.188  -0.097   0.437   0.059   0.120   0.095   0.018   0.033
 -0.062  -0.032   0.059   0.217   0.028   0.018   0.032   0.007
 -0.069  -0.035   0.120   0.028   0.253   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.564   0.000   5.136
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.556   0.000   5.126
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.561   0.000   5.131
 18        1.570   3.561   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.132
 21        1.570   3.562   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.875   1.709   0.000   2.584
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.391   9.915  10.684
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.944 131.269  39.663 249.876

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.56: real time    7.57
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3836.52590 -2963.34778 -3819.97073    -0.72314     0.88883     0.29100
  Hartree  3195.90442  3661.68424  3274.20658    -0.18246     0.40062     0.12564
  E(xc)   -1437.41469 -1435.01242 -1436.89014    -0.00140     0.00056    -0.00054
  Local   -3192.95911 -4502.18847 -3307.71400     0.82782    -1.16946    -0.40539
  n-local  -948.39769  -979.46975  -965.28075    -0.02048     0.00517     0.00160
  augment   313.71177   319.28871   317.86081     0.01066    -0.00639    -0.00018
  Kinetic  5261.45615  5254.19224  5293.36499     0.22779    -0.10568     0.01150
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.96869     0.34050     0.77050     0.13879     0.01365     0.02363
  in kB       2.03105     0.71393     1.61549     0.29101     0.02862     0.04954
  external pressure =        1.45 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.984E+02 -.931E+02 -.114E+03   -.865E+02 0.133E+03 0.128E+03   -.117E+02 -.401E+02 -.145E+02   -.735E-02 -.129E-02 -.252E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.184E-02 -.205E-03 0.620E-03
   0.100E+03 0.910E+02 -.114E+03   -.884E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.291E-02 0.125E-03 -.108E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.187E-02 -.209E-03 0.109E-02
   0.837E+02 -.981E+02 -.105E+03   -.123E+03 0.907E+02 0.117E+03   0.391E+02 0.735E+01 -.117E+02   0.209E-02 0.223E-02 -.988E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.211E-02 -.247E-03 0.104E-02
   0.837E+02 0.985E+02 -.105E+03   -.123E+03 -.910E+02 0.117E+03   0.391E+02 -.743E+01 -.117E+02   0.477E-03 -.119E-02 -.106E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.182E-02 -.357E-03 0.697E-03
   -.759E+02 -.888E+02 0.126E+03   0.112E+03 0.768E+02 -.145E+03   -.364E+02 0.120E+02 0.195E+02   0.109E-02 0.750E-03 -.972E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.592E-03 0.475E-03 0.183E-03
   -.757E+02 0.889E+02 0.126E+03   0.112E+03 -.768E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.174E-02 -.456E-03 -.105E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.437E-03 -.213E-03 0.162E-02
   -.642E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.241E-02 -.784E-03 -.116E-02
   0.642E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.275E-02 -.420E-04 0.331E-03
   -.640E+02 0.753E+02 0.128E+03   0.470E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.201E-02 0.218E-03 -.524E-03
   0.641E+02 -.753E+02 0.128E+03   -.471E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.324E-02 0.126E-03 0.139E-02
   -.818E+02 -.160E+03 -.471E+01   0.911E+02 0.182E+03 -.288E+02   -.932E+01 -.228E+02 0.335E+02   0.461E-04 0.123E-02 0.606E-03
   0.819E+02 0.160E+03 -.485E+01   -.912E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.124E-02 0.171E-03 0.672E-03
   -.819E+02 0.160E+03 -.486E+01   0.912E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.317E-03 0.577E-03 -.103E-02
   0.820E+02 -.160E+03 -.483E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.112E-02 -.115E-03 0.766E-03
   0.994E+01 -.161E+03 0.420E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.339E+02   0.487E-03 0.192E-03 -.696E-04
   -.997E+01 0.161E+03 0.395E+01   0.198E+02 -.185E+03 0.299E+02   -.984E+01 0.245E+02 -.338E+02   0.863E-03 -.398E-03 -.221E-02
   0.997E+01 0.161E+03 0.411E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   -.469E-03 0.613E-03 0.856E-03
   -.991E+01 -.161E+03 0.418E+01   0.197E+02 0.185E+03 0.297E+02   -.984E+01 -.245E+02 -.339E+02   -.794E-03 -.122E-03 -.517E-03
   -.595E+02 0.824E+02 0.414E+02   0.638E+02 -.874E+02 -.454E+02   -.442E+01 0.494E+01 0.394E+01   0.126E-02 0.285E-02 0.210E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.178E-02 -.412E-03 0.507E-03
   -.586E+02 -.811E+02 0.410E+02   0.631E+02 0.861E+02 -.450E+02   -.440E+01 -.493E+01 0.395E+01   -.143E-02 -.205E-03 -.574E-03
   0.587E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.151E-02 -.154E-04 0.760E-03
   0.424E+02 0.388E+02 -.921E+02   -.454E+02 -.422E+02 0.985E+02   0.301E+01 0.343E+01 -.637E+01   0.147E-02 0.348E-04 -.719E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.145E-02 0.190E-03 0.396E-03
   0.426E+02 -.388E+02 -.921E+02   -.456E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.161E-02 -.436E-04 -.627E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.136E-02 0.648E-04 0.823E-03
   -.270E+02 0.110E+03 -.455E+01   0.273E+02 -.118E+03 0.441E+01   -.289E+00 0.777E+01 0.150E+00   -.421E-04 0.319E-03 0.363E-03
   0.270E+02 -.110E+03 -.472E+01   -.273E+02 0.118E+03 0.457E+01   0.290E+00 -.777E+01 0.152E+00   0.560E-03 -.369E-04 -.248E-03
   -.271E+02 -.110E+03 -.470E+01   0.273E+02 0.118E+03 0.455E+01   -.290E+00 -.777E+01 0.151E+00   -.521E-04 -.152E-03 -.173E-03
   0.271E+02 0.110E+03 -.466E+01   -.274E+02 -.118E+03 0.452E+01   0.289E+00 0.777E+01 0.150E+00   -.540E-03 -.924E-04 0.115E-03
   -.327E+02 0.360E+02 0.224E+02   0.359E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   0.433E-03 -.298E-04 -.266E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.323E-03 -.853E-04 0.439E-04
   -.326E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   -.481E-03 -.272E-04 -.164E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.359E-03 0.169E-04 0.283E-03
   0.201E+02 0.207E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.512E-03 0.406E-04 -.206E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.426E-03 0.598E-04 0.139E-03
   0.201E+02 -.208E+02 -.458E+02   -.224E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.500E-03 -.280E-04 -.145E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.421E-03 0.307E-04 0.224E-03
   -.708E+01 0.548E+02 -.700E+00   0.739E+01 -.604E+02 0.603E+00   -.312E+00 0.569E+01 0.940E-01   -.407E-04 0.843E-04 0.104E-03
   0.709E+01 -.548E+02 -.751E+00   -.740E+01 0.604E+02 0.653E+00   0.312E+00 -.569E+01 0.948E-01   0.155E-03 -.739E-04 -.361E-04
   -.709E+01 -.547E+02 -.752E+00   0.740E+01 0.604E+02 0.654E+00   -.312E+00 -.569E+01 0.950E-01   -.406E-04 -.735E-04 0.367E-04
   0.710E+01 0.548E+02 -.742E+00   -.741E+01 -.604E+02 0.644E+00   0.312E+00 0.569E+01 0.945E-01   -.147E-03 -.482E-04 0.415E-04
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.195E-03 0.256E-04 -.160E-03
   0.117E+02 0.278E+02 0.234E+02   -.123E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.242E-03 0.115E-03 0.994E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.126E-03 -.151E-03 -.239E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.252E-03 0.116E-03 0.915E-04
   0.368E+01 0.244E+02 0.304E+02   -.295E+01 -.290E+02 -.352E+02   -.728E+00 0.464E+01 0.479E+01   0.249E-03 -.973E-05 -.202E-03
   -.360E+01 -.243E+02 0.305E+02   0.287E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.232E-03 -.227E-04 0.145E-03
   0.361E+01 -.244E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.752E-04 -.776E-04 0.190E-04
   -.361E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.221E-03 -.839E-06 0.130E-03
   -.389E+02 0.795E+00 -.191E+02   0.436E+02 -.179E+01 0.237E+02   -.472E+01 0.994E+00 -.457E+01   0.536E-03 -.198E-04 0.109E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.356E-03 0.336E-04 0.212E-04
   -.389E+02 -.803E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.395E-03 -.492E-04 -.576E-04
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.368E-03 -.471E-05 -.872E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.475E-03 0.492E-05 0.957E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.131E-03 0.969E-04 -.180E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.427E-03 -.142E-03 0.197E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.137E-03 0.430E-04 -.760E-04
   0.157E+02 0.323E+02 -.306E+02   -.153E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.333E-03 -.651E-04 0.167E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.405E-04 0.475E-04 -.125E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.341E-03 -.508E-05 0.266E-04
   -.157E+02 0.323E+02 -.306E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.467E-04 0.681E-05 -.679E-04
   -.510E+02 0.283E+00 0.462E+02   0.559E+02 0.171E+00 -.491E+02   -.495E+01 -.458E+00 0.295E+01   0.728E-03 -.315E-03 -.288E-03
   0.511E+02 -.350E+00 0.464E+02   -.561E+02 -.111E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.107E-02 0.234E-03 0.361E-03
   -.511E+02 -.366E+00 0.464E+02   0.560E+02 -.931E-01 -.493E+02   -.495E+01 0.465E+00 0.294E+01   -.243E-03 -.463E-03 -.240E-03
   0.511E+02 0.343E+00 0.463E+02   -.560E+02 0.116E+00 -.493E+02   0.495E+01 -.465E+00 0.294E+01   0.111E-02 0.192E-03 0.156E-03
   0.140E+03 0.201E+02 0.400E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.203E-02 -.967E-04 -.612E-04
   -.140E+03 -.201E+02 0.410E+01   0.168E+03 0.251E+02 -.197E+02   -.275E+02 -.497E+01 0.156E+02   0.507E-03 0.233E-03 -.375E-03
   0.140E+03 -.201E+02 0.406E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.200E-02 -.398E-03 0.283E-03
   -.140E+03 0.201E+02 0.402E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.454E-03 0.798E-04 0.101E-03
   -.298E+02 0.619E+01 -.196E+01   0.292E+02 -.630E+01 0.182E+01   0.599E+00 0.108E+00 0.138E+00   0.457E-02 0.386E-02 -.315E-02
   0.310E+02 -.555E+01 -.109E+01   -.303E+02 0.569E+01 0.967E+00   -.641E+00 -.145E+00 0.115E+00   0.278E-02 0.217E-03 0.109E-02
   -.309E+02 -.543E+01 -.104E+01   0.303E+02 0.562E+01 0.950E+00   0.623E+00 -.180E+00 0.975E-01   -.138E-02 -.365E-04 -.263E-02
   0.310E+02 0.555E+01 -.112E+01   -.304E+02 -.570E+01 0.100E+01   -.643E+00 0.145E+00 0.117E+00   -.212E-02 0.449E-04 0.291E-02
 -----------------------------------------------------------------------------------------------
   0.282E-02 0.439E+00 -.869E+02   -.210E-12 -.373E-12 0.580E-12   0.293E-02 -.446E+00 0.868E+02   -.335E-02 0.695E-02 -.337E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.86344      3.24044      2.05292         0.148619      0.150476      0.014373
      5.85174      4.41008      7.77832         0.007769     -0.001173      0.003064
      7.23227      0.58482      2.05292        -0.013634      0.003007      0.002525
      1.49040      7.06570      7.77832         0.008756      0.000285      0.002350
      1.17849      1.78907      2.03720        -0.043558     -0.051871     -0.005147
      7.54419      5.86146      7.76259         0.001394     -0.006565      0.002793
      5.53982      2.03619      2.03720        -0.013708     -0.001437      0.004042
      3.18285      5.61433      7.76259         0.002811      0.006102      0.001983
      3.88750      5.58035      0.47905         0.001147     -0.003245     -0.000997
      4.83517      2.07017      6.20445         0.000722     -0.000759     -0.001281
      8.24884      5.89543      0.47905        -0.002376     -0.001738     -0.000639
      0.47384      1.75509      6.20445         0.002465      0.001565     -0.001151
      2.19921      7.04183      0.44383         0.005826     -0.002762     -0.001358
      6.52346      0.60869      6.16923        -0.003584      0.000642     -0.000712
      6.56055      4.43396      0.44383         0.002194     -0.000411     -0.000704
      2.16213      3.21657      6.16923        -0.002167      0.000007     -0.001010
      4.95944      4.93485      3.06032        -0.001040     -0.007617     -0.011362
      3.76324      2.71567      8.78572        -0.001039      0.004848     -0.003567
      0.59810      6.54093      3.06032         0.001540      0.003547     -0.004579
      8.12457      1.10959      8.78572        -0.002253     -0.004351     -0.006916
      4.40000      4.87738      5.22096         0.000993     -0.007059     -0.000743
      4.32268      2.77314     10.94636        -0.000481      0.005381      0.009878
      0.03866      6.59841      5.22096        -0.000453      0.005751      0.004299
      8.68401      1.05212     10.94636        -0.000762     -0.007119     -0.000263
      2.37244      2.12406      1.73943        -0.082196     -0.112955     -0.035527
      6.35023      5.52646      7.46483        -0.013776      0.016507     -0.013650
      6.73378      1.70120      1.73943         0.020946      0.013442     -0.015196
      1.98889      5.94933      7.46483        -0.015350     -0.015770     -0.014091
      2.81168      6.04831      0.95156        -0.009174     -0.004941      0.014142
      5.91099      1.60222      6.67695         0.005978      0.006910      0.012941
      7.17302      5.42748      0.95156        -0.004010      0.008293      0.013279
      1.54966      2.22304      6.67695         0.004589     -0.007855      0.012923
      4.70718      4.30298      4.13649        -0.002390      0.013996      0.009860
      4.01549      3.34754      9.86189        -0.000888     -0.012424      0.001507
      0.34584      7.17281      4.13649        -0.000456     -0.013982      0.003617
      8.37683      0.47772      9.86189         0.001009      0.015227      0.006331
      2.98832      1.39735      1.17067         0.007596      0.005618      0.005142
      5.73435      6.25318      6.89606         0.000953     -0.002106      0.001061
      7.34966      2.42791      1.17067        -0.001023     -0.002456      0.001310
      1.37301      5.22261      6.89606         0.000968      0.002204      0.001021
      2.37727      5.57205      1.85315        -0.000094      0.001829     -0.001035
      6.34540      2.07847      7.57855        -0.000290     -0.001164     -0.000512
      6.73861      5.90374      1.85315         0.000439     -0.001012     -0.000542
      1.98406      1.74679      7.57855        -0.000343      0.001067     -0.000534
      4.76269      3.19589      4.11436        -0.000302      0.000493     -0.001043
      3.95998      4.45464      9.83976         0.000140     -0.001085     -0.001136
      0.40136      0.62937      4.11436         0.000004     -0.000990     -0.001861
      8.32132      7.02115      9.83976         0.000139      0.000871     -0.001352
      0.71609      4.85159      3.46300        -0.000827      0.001653      0.001283
      8.00658      2.79893      9.18840         0.000748     -0.002711      0.001377
      5.07743      6.62420      3.46300        -0.000691     -0.001044      0.001568
      3.64524      1.02633      9.18840         0.000632      0.001977      0.001343
      0.74117      3.15247      3.13074        -0.001236      0.005944      0.005134
      7.98150      4.49805      8.85614         0.002735     -0.007472      0.007802
      5.10251      0.67279      3.13074        -0.002740     -0.008327      0.008240
      3.62016      6.97773      8.85614         0.002707      0.007467      0.007618
      1.38574      3.72703      4.60455        -0.003560      0.002787     -0.007667
      7.33694      3.92350     10.32994         0.002889     -0.002746     -0.007071
      5.74708      0.09823      4.60455        -0.002402     -0.002629     -0.006740
      2.97560      7.55229     10.32994         0.002491      0.002612     -0.006879
      7.95018      4.68042      4.99747         0.003469     -0.004002     -0.001324
      0.77249      2.97011     10.72287        -0.003782      0.003758     -0.001134
      3.58884      6.79537      4.99747         0.003453      0.004151     -0.001555
      5.13383      0.85515     10.72287        -0.003402     -0.004146     -0.001651
      8.13240      3.03149      5.17369        -0.000764      0.006994     -0.003955
      0.59027      4.61903     10.89909         0.000716     -0.006930     -0.003775
      3.77106      0.79377      5.17369        -0.000667     -0.006837     -0.003714
      4.95161      6.85675     10.89909         0.000788      0.006875     -0.003942
      0.63090      3.88174      3.88237         0.007349     -0.005041      0.000342
      8.09177      3.76879      9.60776        -0.009062      0.005463     -0.001306
      4.99224      7.59405      3.88237         0.009216      0.004852     -0.001781
      3.73043      0.05648      9.60776        -0.009333     -0.005053     -0.001291
      8.04581      3.79255      4.47702        -0.010920     -0.003587      0.004113
      0.67686      3.85797     10.20242         0.010362      0.004191      0.003548
      3.68447      0.03271      4.47702        -0.010469      0.004067      0.003581
      5.03820      7.61781     10.20242         0.010480     -0.004043      0.003296
      4.72373      3.82033      1.26521        -0.012930     -0.000193      0.004034
      3.99894      3.83020      6.99060        -0.000839     -0.000717     -0.001409
      0.36239      0.00493      1.26521         0.004348      0.006850      0.002486
      8.36028      7.64559      6.99060        -0.000410      0.000618     -0.002105
 -----------------------------------------------------------------------------------
    total drift:                                0.002390     -0.000237     -0.158304


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62139535 eV

  energy  without entropy=     -482.63857240  energy(sigma->0) =     -482.62712103

 d Force = 0.1247164E-03[-0.223E-02, 0.248E-02]  d Energy = 0.1239650E-03 0.751E-06
 d Force = 0.1325142E+01[ 0.130E+01, 0.135E+01]  d Ewald  = 0.1325006E+01 0.135E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   7/ 66
  Displacement:        2/  2
  Total:              14/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.91: real time    0.91
     LOOP+:  cpu time   46.95: real time   47.14


----------------------------------------- Iteration   16(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.77: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.86: real time    4.88

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.7892425E-03  (-0.6216065E-01)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5838360 magnetization 

 Broyden mixing:
  rms(total) = 0.19067E-01    rms(broyden)= 0.18992E-01
  rms(prec ) = 0.21317E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.07816854
  -Hartree energ DENC   =    -10132.11668942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32153982
  PAW double counting   =     28144.33999009   -28905.47052471
  entropy T*S    EENTRO =         0.01705250
  eigenvalues    EBANDS =     -2544.02300448
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62060627 eV

  energy without entropy =     -482.63765877  energy(sigma->0) =     -482.62629044


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.42: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.51

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) :-0.8362644E-04  (-0.6394305E-03)
 number of electron     312.0020654 magnetization 
 augmentation part       51.5838651 magnetization 

 Broyden mixing:
  rms(total) = 0.95738E-02    rms(broyden)= 0.95652E-02
  rms(prec ) = 0.10903E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5596
  1.5596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.07816854
  -Hartree energ DENC   =    -10131.88379997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.30556890
  PAW double counting   =     28139.94991844   -28901.09433729
  entropy T*S    EENTRO =         0.01715639
  eigenvalues    EBANDS =     -2544.22622629
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62068990 eV

  energy without entropy =     -482.63784628  energy(sigma->0) =     -482.62640869


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.55: real time    5.55
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.63: real time    5.64

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) : 0.1274202E-03  (-0.7359236E-04)
 number of electron     312.0020654 magnetization 
 augmentation part       51.5843404 magnetization 

 Broyden mixing:
  rms(total) = 0.32547E-02    rms(broyden)= 0.32500E-02
  rms(prec ) = 0.36480E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3995
  0.9470  1.8521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.07816854
  -Hartree energ DENC   =    -10131.77225299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.29792518
  PAW double counting   =     28136.72847857   -28897.86669880
  entropy T*S    EENTRO =         0.01720007
  eigenvalues    EBANDS =     -2544.33624444
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62056248 eV

  energy without entropy =     -482.63776255  energy(sigma->0) =     -482.62629583


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.98: real time    5.98
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.05: real time    6.07

 eigenvalue-minimisations  :  4968
 total energy-change (2. order) :-0.3080027E-05  (-0.1466219E-04)
 number of electron     312.0020654 magnetization 
 augmentation part       51.5843304 magnetization 

 Broyden mixing:
  rms(total) = 0.19271E-02    rms(broyden)= 0.19266E-02
  rms(prec ) = 0.21450E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3641
  2.0989  0.9968  0.9968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.07816854
  -Hartree energ DENC   =    -10131.78632082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.29871263
  PAW double counting   =     28135.81004871   -28896.94737813
  entropy T*S    EENTRO =         0.01718866
  eigenvalues    EBANDS =     -2544.32384655
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62056556 eV

  energy without entropy =     -482.63775422  energy(sigma->0) =     -482.62629511


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.69: real time    5.69
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.77: real time    5.78

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1865218E-05  (-0.1831368E-05)
 number of electron     312.0020654 magnetization 
 augmentation part       51.5843378 magnetization 

 Broyden mixing:
  rms(total) = 0.72805E-03    rms(broyden)= 0.72774E-03
  rms(prec ) = 0.83538E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3849
  2.3134  1.2278  1.2278  0.7707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.07816854
  -Hartree energ DENC   =    -10131.78894932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.29878490
  PAW double counting   =     28135.12731261   -28896.26646298
  entropy T*S    EENTRO =         0.01717956
  eigenvalues    EBANDS =     -2544.31945840
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62056369 eV

  energy without entropy =     -482.63774325  energy(sigma->0) =     -482.62629021


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.12: real time    6.13
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.16: real time    6.18

 eigenvalue-minimisations  :  5352
 total energy-change (2. order) : 0.9062387E-07  (-0.3214278E-06)
 number of electron     312.0020654 magnetization 
 augmentation part       51.5843378 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.07816854
  -Hartree energ DENC   =    -10131.78880888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.29874888
  PAW double counting   =     28134.79019392   -28895.92980014
  entropy T*S    EENTRO =         0.01718067
  eigenvalues    EBANDS =     -2544.31910799
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62056360 eV

  energy without entropy =     -482.63774427  energy(sigma->0) =     -482.62629049


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8732
   2-  1s   -505.8685
   3-  1s   -505.8713
   4-  1s   -505.8687
   5-  1s   -506.0533
   6-  1s   -506.0264
   7-  1s   -506.0272
   8-  1s   -506.0261
   9-  1s   -506.0280
  10-  1s   -506.0310
  11-  1s   -506.0325
  12-  1s   -506.0318
  13-  1s   -506.1469
  14-  1s   -506.1463
  15-  1s   -506.1468
  16-  1s   -506.1463
  17-  1s   -505.9690
  18-  1s   -505.9730
  19-  1s   -505.9759
  20-  1s   -505.9751
  21-  1s   -505.9133
  22-  1s   -505.9145
  23-  1s   -505.9175
  24-  1s   -505.9187
  25-  1s   -267.2864
  26-  1s   -267.2567
  27-  1s   -267.2587
  28-  1s   -267.2568
  29-  1s   -267.3710
  30-  1s   -267.3735
  31-  1s   -267.3740
  32-  1s   -267.3737
  33-  1s   -267.2716
  34-  1s   -267.2738
  35-  1s   -267.2769
  36-  1s   -267.2767
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3154
  70-  1s   -378.3144
  71-  1s   -378.3139
  72-  1s   -378.3143
  73-  1s   -376.6140
  74-  1s   -376.6141
  75-  1s   -376.6139
  76-  1s   -376.6141
  77-  1s  -9518.5361  2s  -1151.9805  2p   -997.6307  3s   -123.5649  3p    -77.7623
     
  78-  1s  -9518.5416  2s  -1151.9857  2p   -997.6359  3s   -123.5702  3p    -77.7676
     
  79-  1s  -9518.5483  2s  -1151.9923  2p   -997.6426  3s   -123.5766  3p    -77.7740
     
  80-  1s  -9518.5430  2s  -1151.9871  2p   -997.6373  3s   -123.5715  3p    -77.7688
     

 E-fermi :  -0.6825     XC(G=0):  -8.6687     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0677      2.00000
      2     -22.0244      2.00000
      3     -21.9407      2.00000
      4     -21.9385      2.00000
      5     -21.8676      2.00000
      6     -21.8597      2.00000
      7     -21.8345      2.00000
      8     -21.8226      2.00000
      9     -21.8070      2.00000
     10     -21.7871      2.00000
     11     -21.7735      2.00000
     12     -21.7565      2.00000
     13     -20.0412      2.00000
     14     -20.0342      2.00000
     15     -20.0315      2.00000
     16     -20.0308      2.00000
     17     -19.8445      2.00000
     18     -19.7937      2.00000
     19     -19.6575      2.00000
     20     -19.6531      2.00000
     21     -19.5966      2.00000
     22     -19.5767      2.00000
     23     -19.5557      2.00000
     24     -19.5420      2.00000
     25     -19.5166      2.00000
     26     -19.4681      2.00000
     27     -19.4657      2.00000
     28     -19.4504      2.00000
     29     -14.4693      2.00000
     30     -14.4682      2.00000
     31     -14.4616      2.00000
     32     -14.4608      2.00000
     33      -9.9366      2.00000
     34      -9.8827      2.00000
     35      -9.8646      2.00000
     36      -9.8053      2.00000
     37      -9.7438      2.00000
     38      -9.6715      2.00000
     39      -9.5981      2.00000
     40      -9.5913      2.00000
     41      -9.2718      2.00000
     42      -9.1550      2.00000
     43      -9.1311      2.00000
     44      -9.0399      2.00000
     45      -8.5979      2.00000
     46      -8.5967      2.00000
     47      -8.5917      2.00000
     48      -8.5709      2.00000
     49      -8.5224      2.00000
     50      -8.5213      2.00000
     51      -8.2619      2.00000
     52      -8.2448      2.00000
     53      -8.2315      2.00000
     54      -8.2245      2.00000
     55      -7.8148      2.00000
     56      -7.6437      2.00000
     57      -7.6273      2.00000
     58      -7.6085      2.00000
     59      -7.5379      2.00000
     60      -7.4416      2.00000
     61      -7.4281      2.00000
     62      -7.4182      2.00000
     63      -7.3516      2.00000
     64      -7.3356      2.00000
     65      -7.1524      2.00000
     66      -7.1360      2.00000
     67      -7.1291      2.00000
     68      -7.0476      2.00000
     69      -6.8055      2.00000
     70      -6.7694      2.00000
     71      -6.7387      2.00000
     72      -6.7281      2.00000
     73      -6.6521      2.00000
     74      -6.5487      2.00000
     75      -6.4851      2.00000
     76      -6.3968      2.00000
     77      -6.2648      2.00000
     78      -6.2053      2.00000
     79      -6.1090      2.00000
     80      -6.0814      2.00000
     81      -6.0518      2.00000
     82      -5.9061      2.00000
     83      -5.7561      2.00000
     84      -5.7141      2.00000
     85      -5.6804      2.00000
     86      -5.5964      2.00000
     87      -5.5740      2.00000
     88      -5.5543      2.00000
     89      -5.4927      2.00000
     90      -5.4455      2.00000
     91      -5.4151      2.00000
     92      -5.3991      2.00000
     93      -5.3001      2.00000
     94      -5.2332      2.00000
     95      -5.1421      2.00000
     96      -5.0648      2.00000
     97      -4.9864      2.00000
     98      -4.9588      2.00000
     99      -4.8243      2.00000
    100      -4.7692      2.00000
    101      -4.7542      2.00000
    102      -4.6323      2.00000
    103      -4.5843      2.00000
    104      -4.5678      2.00000
    105      -4.5176      2.00000
    106      -4.4811      2.00000
    107      -4.4382      2.00000
    108      -4.4182      2.00000
    109      -4.2597      2.00000
    110      -4.2423      2.00000
    111      -4.2034      2.00000
    112      -4.1350      2.00000
    113      -4.0985      2.00000
    114      -3.8954      2.00000
    115      -3.7719      2.00000
    116      -3.7664      2.00000
    117      -3.7463      2.00000
    118      -3.3497      2.00000
    119      -2.9827      2.00000
    120      -2.8451      2.00000
    121      -2.8113      2.00000
    122      -2.7214      2.00000
    123      -2.6722      2.00000
    124      -2.6632      2.00000
    125      -2.5894      2.00000
    126      -2.5052      2.00000
    127      -2.4761      2.00000
    128      -2.4435      2.00000
    129      -2.3615      2.00000
    130      -2.3129      2.00000
    131      -2.2926      2.00000
    132      -2.2891      2.00000
    133      -2.2017      2.00000
    134      -2.1674      2.00000
    135      -2.1075      2.00000
    136      -2.0874      2.00000
    137      -2.0754      2.00000
    138      -2.0553      2.00000
    139      -1.8704      2.00000
    140      -1.8645      2.00000
    141      -1.8263      2.00000
    142      -1.6540      2.00000
    143      -1.6417      2.00000
    144      -1.6303      2.00000
    145      -1.3522      2.00000
    146      -1.3062      2.00000
    147      -1.3054      2.00000
    148      -1.2424      2.00000
    149      -1.2411      2.00000
    150      -1.2143      2.00000
    151      -1.1647      2.00000
    152      -1.0578      2.00000
    153      -1.0279      2.00001
    154      -0.8151      2.06820
    155      -0.7461      1.87055
    156      -0.6966      1.23506
    157       3.5926      0.00000
    158       3.6305      0.00000
    159       3.6889      0.00000
    160       3.7567      0.00000
    161       3.7780      0.00000
    162       3.8879      0.00000
    163       4.0223      0.00000
    164       4.0708      0.00000
    165       4.1108      0.00000
    166       4.1236      0.00000
    167       4.2066      0.00000
    168       4.3879      0.00000
    169       4.6198      0.00000
    170       5.1046      0.00000
    171       5.7017      0.00000
    172       5.8615      0.00000
    173       6.0746      0.00000
    174       6.1393      0.00000
    175       6.3201      0.00000
    176       6.3986      0.00000
    177       6.5798      0.00000
    178       6.5972      0.00000
    179       6.7136      0.00000
    180       6.7671      0.00000
    181       6.8688      0.00000
    182       7.1124      0.00000
    183       7.1318      0.00000
    184       7.4101      0.00000
    185       7.4679      0.00000
    186       7.6085      0.00000
    187       7.7295      0.00000
    188       7.7430      0.00000
    189       7.8673      0.00000
    190       7.9221      0.00000
    191       8.0121      0.00000
    192       8.2316      0.00000
    193       8.2321      0.00000
    194       8.2654      0.00000
    195       8.3174      0.00000
    196       8.4374      0.00000
    197       8.5591      0.00000
    198       8.7069      0.00000
    199       8.7353      0.00000
    200       8.7653      0.00000
    201       8.9242      0.00000
    202       9.0866      0.00000
    203       9.2595      0.00000
    204       9.2757      0.00000
    205       9.2801      0.00000
    206       9.3796      0.00000
    207       9.4436      0.00000
    208       9.5958      0.00000
    209       9.7451      0.00000
    210       9.7476      0.00000
    211       9.7606      0.00000
    212       9.9038      0.00000
    213       9.9971      0.00000
    214      10.1721      0.00000
    215      10.1792      0.00000
    216      10.1916      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0416      2.00000
      2     -22.0034      2.00000
      3     -21.9814      2.00000
      4     -21.9591      2.00000
      5     -21.8545      2.00000
      6     -21.8491      2.00000
      7     -21.8346      2.00000
      8     -21.8259      2.00000
      9     -21.8054      2.00000
     10     -21.7941      2.00000
     11     -21.7761      2.00000
     12     -21.7599      2.00000
     13     -20.0384      2.00000
     14     -20.0339      2.00000
     15     -20.0333      2.00000
     16     -20.0314      2.00000
     17     -19.8026      2.00000
     18     -19.7589      2.00000
     19     -19.7118      2.00000
     20     -19.6897      2.00000
     21     -19.5759      2.00000
     22     -19.5580      2.00000
     23     -19.5484      2.00000
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     27     -19.4726      2.00000
     28     -19.4603      2.00000
     29     -14.4673      2.00000
     30     -14.4661      2.00000
     31     -14.4634      2.00000
     32     -14.4624      2.00000
     33      -9.9204      2.00000
     34      -9.8906      2.00000
     35      -9.8388      2.00000
     36      -9.8099      2.00000
     37      -9.7213      2.00000
     38      -9.6575      2.00000
     39      -9.6440      2.00000
     40      -9.6180      2.00000
     41      -9.2410      2.00000
     42      -9.1841      2.00000
     43      -9.0584      2.00000
     44      -9.0258      2.00000
     45      -8.6118      2.00000
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     48      -8.5781      2.00000
     49      -8.4767      2.00000
     50      -8.4164      2.00000
     51      -8.2998      2.00000
     52      -8.2587      2.00000
     53      -8.2430      2.00000
     54      -8.1901      2.00000
     55      -8.1105      2.00000
     56      -7.9637      2.00000
     57      -7.5904      2.00000
     58      -7.5266      2.00000
     59      -7.4514      2.00000
     60      -7.4181      2.00000
     61      -7.4160      2.00000
     62      -7.3904      2.00000
     63      -7.3857      2.00000
     64      -7.3542      2.00000
     65      -7.1424      2.00000
     66      -7.1292      2.00000
     67      -7.0797      2.00000
     68      -7.0565      2.00000
     69      -6.7834      2.00000
     70      -6.7299      2.00000
     71      -6.6833      2.00000
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     75      -6.4212      2.00000
     76      -6.3945      2.00000
     77      -6.3045      2.00000
     78      -6.2455      2.00000
     79      -6.2111      2.00000
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     93      -5.1939      2.00000
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    116      -3.9779      2.00000
    117      -3.6308      2.00000
    118      -3.2888      2.00000
    119      -3.2727      2.00000
    120      -3.1074      2.00000
    121      -2.6448      2.00000
    122      -2.6424      2.00000
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    125      -2.4785      2.00000
    126      -2.4319      2.00000
    127      -2.3993      2.00000
    128      -2.3950      2.00000
    129      -2.3098      2.00000
    130      -2.2697      2.00000
    131      -2.2405      2.00000
    132      -2.2002      2.00000
    133      -2.1942      2.00000
    134      -2.1636      2.00000
    135      -2.1438      2.00000
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    138      -2.0135      2.00000
    139      -1.9752      2.00000
    140      -1.8608      2.00000
    141      -1.8550      2.00000
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    143      -1.6663      2.00000
    144      -1.6592      2.00000
    145      -1.3635      2.00000
    146      -1.2938      2.00000
    147      -1.2858      2.00000
    148      -1.2700      2.00000
    149      -1.1884      2.00000
    150      -1.1796      2.00000
    151      -1.0921      2.00000
    152      -1.0398      2.00001
    153      -0.9924      2.00011
    154      -0.9047      2.00732
    155      -0.8500      2.03934
    156      -0.8211      2.06454
    157       3.6007      0.00000
    158       3.6705      0.00000
    159       3.7475      0.00000
    160       3.8110      0.00000
    161       3.8431      0.00000
    162       3.8701      0.00000
    163       3.9481      0.00000
    164       3.9848      0.00000
    165       4.0892      0.00000
    166       4.1484      0.00000
    167       4.2170      0.00000
    168       4.3299      0.00000
    169       4.8237      0.00000
    170       5.2870      0.00000
    171       5.2953      0.00000
    172       5.6499      0.00000
    173       6.0306      0.00000
    174       6.0919      0.00000
    175       6.2625      0.00000
    176       6.3027      0.00000
    177       6.5863      0.00000
    178       6.6042      0.00000
    179       6.7458      0.00000
    180       6.8536      0.00000
    181       6.9329      0.00000
    182       7.0512      0.00000
    183       7.1393      0.00000
    184       7.2961      0.00000
    185       7.4418      0.00000
    186       7.5840      0.00000
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    188       7.8731      0.00000
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    194       8.4210      0.00000
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    196       8.5287      0.00000
    197       8.6285      0.00000
    198       8.7017      0.00000
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    200       8.9029      0.00000
    201       9.0012      0.00000
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    203       9.1618      0.00000
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    206       9.2974      0.00000
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    210       9.7170      0.00000
    211       9.9638      0.00000
    212      10.0206      0.00000
    213      10.0674      0.00000
    214      10.0984      0.00000
    215      10.1422      0.00000
    216      10.1591      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0375      2.00000
      2     -22.0110      2.00000
      3     -21.9318      2.00000
      4     -21.9304      2.00000
      5     -21.8972      2.00000
      6     -21.8872      2.00000
      7     -21.8289      2.00000
      8     -21.8223      2.00000
      9     -21.8059      2.00000
     10     -21.7952      2.00000
     11     -21.7795      2.00000
     12     -21.7626      2.00000
     13     -20.0362      2.00000
     14     -20.0325      2.00000
     15     -20.0318      2.00000
     16     -20.0313      2.00000
     17     -19.8120      2.00000
     18     -19.7774      2.00000
     19     -19.6536      2.00000
     20     -19.6455      2.00000
     21     -19.6357      2.00000
     22     -19.6283      2.00000
     23     -19.5339      2.00000
     24     -19.5304      2.00000
     25     -19.4966      2.00000
     26     -19.4762      2.00000
     27     -19.4719      2.00000
     28     -19.4570      2.00000
     29     -14.4670      2.00000
     30     -14.4664      2.00000
     31     -14.4631      2.00000
     32     -14.4626      2.00000
     33      -9.8445      2.00000
     34      -9.7940      2.00000
     35      -9.7741      2.00000
     36      -9.7054      2.00000
     37      -9.6769      2.00000
     38      -9.6387      2.00000
     39      -9.5733      2.00000
     40      -9.5274      2.00000
     41      -9.4247      2.00000
     42      -9.2924      2.00000
     43      -9.2473      2.00000
     44      -9.2062      2.00000
     45      -8.7072      2.00000
     46      -8.6969      2.00000
     47      -8.5784      2.00000
     48      -8.5746      2.00000
     49      -8.4444      2.00000
     50      -8.4282      2.00000
     51      -8.2640      2.00000
     52      -8.2577      2.00000
     53      -8.2114      2.00000
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     55      -8.0531      2.00000
     56      -7.9367      2.00000
     57      -7.5532      2.00000
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     59      -7.4877      2.00000
     60      -7.4608      2.00000
     61      -7.4223      2.00000
     62      -7.3785      2.00000
     63      -7.3586      2.00000
     64      -7.3416      2.00000
     65      -7.1014      2.00000
     66      -7.0994      2.00000
     67      -7.0717      2.00000
     68      -7.0368      2.00000
     69      -6.7308      2.00000
     70      -6.6744      2.00000
     71      -6.6702      2.00000
     72      -6.6216      2.00000
     73      -6.5946      2.00000
     74      -6.5831      2.00000
     75      -6.4885      2.00000
     76      -6.4856      2.00000
     77      -6.3037      2.00000
     78      -6.2999      2.00000
     79      -6.2233      2.00000
     80      -6.2168      2.00000
     81      -6.0007      2.00000
     82      -5.9180      2.00000
     83      -5.7761      2.00000
     84      -5.7499      2.00000
     85      -5.6530      2.00000
     86      -5.5899      2.00000
     87      -5.5783      2.00000
     88      -5.5458      2.00000
     89      -5.5078      2.00000
     90      -5.4596      2.00000
     91      -5.4074      2.00000
     92      -5.3700      2.00000
     93      -5.2116      2.00000
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     95      -5.0992      2.00000
     96      -5.0969      2.00000
     97      -4.8514      2.00000
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     99      -4.7701      2.00000
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    153      -1.0064      2.00005
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    156      -0.8224      2.06361
    157       3.5483      0.00000
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    190       8.0563      0.00000
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    211       9.8843      0.00000
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    213       9.9906      0.00000
    214      10.0897      0.00000
    215      10.1232      0.00000
    216      10.2167      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0159      2.00000
      2     -21.9933      2.00000
      3     -21.9642      2.00000
      4     -21.9515      2.00000
      5     -21.8775      2.00000
      6     -21.8683      2.00000
      7     -21.8422      2.00000
      8     -21.8301      2.00000
      9     -21.8111      2.00000
     10     -21.7953      2.00000
     11     -21.7794      2.00000
     12     -21.7658      2.00000
     13     -20.0350      2.00000
     14     -20.0331      2.00000
     15     -20.0319      2.00000
     16     -20.0313      2.00000
     17     -19.7772      2.00000
     18     -19.7489      2.00000
     19     -19.6981      2.00000
     20     -19.6817      2.00000
     21     -19.6019      2.00000
     22     -19.5963      2.00000
     23     -19.5470      2.00000
     24     -19.5427      2.00000
     25     -19.5056      2.00000
     26     -19.4934      2.00000
     27     -19.4641      2.00000
     28     -19.4582      2.00000
     29     -14.4660      2.00000
     30     -14.4652      2.00000
     31     -14.4640      2.00000
     32     -14.4633      2.00000
     33      -9.8347      2.00000
     34      -9.8050      2.00000
     35      -9.7552      2.00000
     36      -9.7153      2.00000
     37      -9.6396      2.00000
     38      -9.6280      2.00000
     39      -9.5852      2.00000
     40      -9.5605      2.00000
     41      -9.3878      2.00000
     42      -9.3002      2.00000
     43      -9.2669      2.00000
     44      -9.2225      2.00000
     45      -8.7168      2.00000
     46      -8.7074      2.00000
     47      -8.5840      2.00000
     48      -8.5770      2.00000
     49      -8.4106      2.00000
     50      -8.3594      2.00000
     51      -8.3018      2.00000
     52      -8.2770      2.00000
     53      -8.2099      2.00000
     54      -8.1344      2.00000
     55      -8.1125      2.00000
     56      -7.9851      2.00000
     57      -7.5380      2.00000
     58      -7.5177      2.00000
     59      -7.4919      2.00000
     60      -7.4690      2.00000
     61      -7.3983      2.00000
     62      -7.3747      2.00000
     63      -7.3623      2.00000
     64      -7.3444      2.00000
     65      -7.0972      2.00000
     66      -7.0898      2.00000
     67      -7.0758      2.00000
     68      -7.0466      2.00000
     69      -6.7519      2.00000
     70      -6.6876      2.00000
     71      -6.6769      2.00000
     72      -6.6440      2.00000
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     75      -6.4758      2.00000
     76      -6.4287      2.00000
     77      -6.3193      2.00000
     78      -6.3082      2.00000
     79      -6.2446      2.00000
     80      -6.2010      2.00000
     81      -5.9877      2.00000
     82      -5.9242      2.00000
     83      -5.8087      2.00000
     84      -5.7777      2.00000
     85      -5.6389      2.00000
     86      -5.6076      2.00000
     87      -5.5712      2.00000
     88      -5.5372      2.00000
     89      -5.5025      2.00000
     90      -5.4814      2.00000
     91      -5.4146      2.00000
     92      -5.3619      2.00000
     93      -5.2228      2.00000
     94      -5.1636      2.00000
     95      -5.1184      2.00000
     96      -5.1040      2.00000
     97      -4.8872      2.00000
     98      -4.8287      2.00000
     99      -4.7767      2.00000
    100      -4.7372      2.00000
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    156      -0.7743      2.02857
    157       3.5923      0.00000
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    159       3.7019      0.00000
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    165       4.1303      0.00000
    166       4.2074      0.00000
    167       4.2560      0.00000
    168       4.3302      0.00000
    169       5.0684      0.00000
    170       5.4349      0.00000
    171       5.5043      0.00000
    172       5.7118      0.00000
    173       5.8469      0.00000
    174       5.9914      0.00000
    175       6.0467      0.00000
    176       6.1668      0.00000
    177       6.3466      0.00000
    178       6.3984      0.00000
    179       6.4614      0.00000
    180       6.6044      0.00000
    181       7.0549      0.00000
    182       7.1055      0.00000
    183       7.2679      0.00000
    184       7.3400      0.00000
    185       7.6646      0.00000
    186       7.7629      0.00000
    187       7.8535      0.00000
    188       7.9507      0.00000
    189       8.0368      0.00000
    190       8.0694      0.00000
    191       8.1390      0.00000
    192       8.2208      0.00000
    193       8.3414      0.00000
    194       8.3691      0.00000
    195       8.4285      0.00000
    196       8.4791      0.00000
    197       8.6135      0.00000
    198       8.6657      0.00000
    199       8.8271      0.00000
    200       8.9427      0.00000
    201       9.0519      0.00000
    202       9.1149      0.00000
    203       9.1680      0.00000
    204       9.2753      0.00000
    205       9.3024      0.00000
    206       9.4128      0.00000
    207       9.5109      0.00000
    208       9.5724      0.00000
    209       9.6611      0.00000
    210       9.7439      0.00000
    211       9.8144      0.00000
    212       9.9004      0.00000
    213       9.9859      0.00000
    214      10.0321      0.00000
    215      10.1077      0.00000
    216      10.1505      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0416      2.00000
      2     -22.0034      2.00000
      3     -21.9813      2.00000
      4     -21.9592      2.00000
      5     -21.8552      2.00000
      6     -21.8483      2.00000
      7     -21.8335      2.00000
      8     -21.8275      2.00000
      9     -21.8056      2.00000
     10     -21.7930      2.00000
     11     -21.7766      2.00000
     12     -21.7599      2.00000
     13     -20.0385      2.00000
     14     -20.0339      2.00000
     15     -20.0332      2.00000
     16     -20.0315      2.00000
     17     -19.8025      2.00000
     18     -19.7589      2.00000
     19     -19.7119      2.00000
     20     -19.6896      2.00000
     21     -19.5760      2.00000
     22     -19.5579      2.00000
     23     -19.5488      2.00000
     24     -19.5408      2.00000
     25     -19.5129      2.00000
     26     -19.4847      2.00000
     27     -19.4726      2.00000
     28     -19.4602      2.00000
     29     -14.4673      2.00000
     30     -14.4661      2.00000
     31     -14.4634      2.00000
     32     -14.4624      2.00000
     33      -9.9204      2.00000
     34      -9.8904      2.00000
     35      -9.8391      2.00000
     36      -9.8097      2.00000
     37      -9.7217      2.00000
     38      -9.6569      2.00000
     39      -9.6443      2.00000
     40      -9.6181      2.00000
     41      -9.2414      2.00000
     42      -9.1833      2.00000
     43      -9.0591      2.00000
     44      -9.0255      2.00000
     45      -8.6119      2.00000
     46      -8.6028      2.00000
     47      -8.5882      2.00000
     48      -8.5782      2.00000
     49      -8.4768      2.00000
     50      -8.4163      2.00000
     51      -8.2996      2.00000
     52      -8.2590      2.00000
     53      -8.2431      2.00000
     54      -8.1900      2.00000
     55      -8.1104      2.00000
     56      -7.9637      2.00000
     57      -7.5902      2.00000
     58      -7.5267      2.00000
     59      -7.4513      2.00000
     60      -7.4178      2.00000
     61      -7.4170      2.00000
     62      -7.3907      2.00000
     63      -7.3852      2.00000
     64      -7.3539      2.00000
     65      -7.1425      2.00000
     66      -7.1292      2.00000
     67      -7.0795      2.00000
     68      -7.0568      2.00000
     69      -6.7834      2.00000
     70      -6.7299      2.00000
     71      -6.6836      2.00000
     72      -6.6353      2.00000
     73      -6.5882      2.00000
     74      -6.5617      2.00000
     75      -6.4215      2.00000
     76      -6.3937      2.00000
     77      -6.3052      2.00000
     78      -6.2458      2.00000
     79      -6.2114      2.00000
     80      -6.1371      2.00000
     81      -5.9808      2.00000
     82      -5.8474      2.00000
     83      -5.8412      2.00000
     84      -5.7252      2.00000
     85      -5.6887      2.00000
     86      -5.6148      2.00000
     87      -5.5813      2.00000
     88      -5.5552      2.00000
     89      -5.5055      2.00000
     90      -5.4890      2.00000
     91      -5.4269      2.00000
     92      -5.4135      2.00000
     93      -5.1932      2.00000
     94      -5.1604      2.00000
     95      -5.1475      2.00000
     96      -5.0734      2.00000
     97      -4.8643      2.00000
     98      -4.8108      2.00000
     99      -4.7852      2.00000
    100      -4.6888      2.00000
    101      -4.6784      2.00000
    102      -4.6259      2.00000
    103      -4.6230      2.00000
    104      -4.5679      2.00000
    105      -4.5637      2.00000
    106      -4.5106      2.00000
    107      -4.4941      2.00000
    108      -4.4366      2.00000
    109      -4.2500      2.00000
    110      -4.2281      2.00000
    111      -4.1592      2.00000
    112      -4.1432      2.00000
    113      -4.1028      2.00000
    114      -4.0439      2.00000
    115      -4.0229      2.00000
    116      -3.9778      2.00000
    117      -3.6312      2.00000
    118      -3.2885      2.00000
    119      -3.2725      2.00000
    120      -3.1075      2.00000
    121      -2.6447      2.00000
    122      -2.6425      2.00000
    123      -2.5917      2.00000
    124      -2.5401      2.00000
    125      -2.4778      2.00000
    126      -2.4322      2.00000
    127      -2.3997      2.00000
    128      -2.3949      2.00000
    129      -2.3094      2.00000
    130      -2.2702      2.00000
    131      -2.2407      2.00000
    132      -2.1996      2.00000
    133      -2.1932      2.00000
    134      -2.1640      2.00000
    135      -2.1446      2.00000
    136      -2.1197      2.00000
    137      -2.0767      2.00000
    138      -2.0126      2.00000
    139      -1.9752      2.00000
    140      -1.8604      2.00000
    141      -1.8556      2.00000
    142      -1.7271      2.00000
    143      -1.6654      2.00000
    144      -1.6590      2.00000
    145      -1.3640      2.00000
    146      -1.2941      2.00000
    147      -1.2852      2.00000
    148      -1.2707      2.00000
    149      -1.1877      2.00000
    150      -1.1797      2.00000
    151      -1.0918      2.00000
    152      -1.0396      2.00001
    153      -0.9928      2.00010
    154      -0.9049      2.00727
    155      -0.8498      2.03952
    156      -0.8212      2.06450
    157       3.6003      0.00000
    158       3.6706      0.00000
    159       3.7490      0.00000
    160       3.8110      0.00000
    161       3.8414      0.00000
    162       3.8703      0.00000
    163       3.9486      0.00000
    164       3.9839      0.00000
    165       4.0901      0.00000
    166       4.1488      0.00000
    167       4.2165      0.00000
    168       4.3299      0.00000
    169       4.8236      0.00000
    170       5.2867      0.00000
    171       5.2954      0.00000
    172       5.6505      0.00000
    173       6.0309      0.00000
    174       6.0924      0.00000
    175       6.2624      0.00000
    176       6.3016      0.00000
    177       6.5860      0.00000
    178       6.6045      0.00000
    179       6.7463      0.00000
    180       6.8537      0.00000
    181       6.9325      0.00000
    182       7.0508      0.00000
    183       7.1392      0.00000
    184       7.2961      0.00000
    185       7.4429      0.00000
    186       7.5844      0.00000
    187       7.6248      0.00000
    188       7.8726      0.00000
    189       7.9655      0.00000
    190       7.9949      0.00000
    191       8.1634      0.00000
    192       8.1974      0.00000
    193       8.3438      0.00000
    194       8.4210      0.00000
    195       8.4650      0.00000
    196       8.5283      0.00000
    197       8.6285      0.00000
    198       8.7019      0.00000
    199       8.7916      0.00000
    200       8.9025      0.00000
    201       9.0014      0.00000
    202       9.1251      0.00000
    203       9.1621      0.00000
    204       9.2235      0.00000
    205       9.2473      0.00000
    206       9.2979      0.00000
    207       9.3235      0.00000
    208       9.5382      0.00000
    209       9.6529      0.00000
    210       9.7174      0.00000
    211       9.9634      0.00000
    212      10.0200      0.00000
    213      10.0676      0.00000
    214      10.0992      0.00000
    215      10.1429      0.00000
    216      10.1582      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0156      2.00000
      2     -21.9927      2.00000
      3     -21.9654      2.00000
      4     -21.9517      2.00000
      5     -21.8757      2.00000
      6     -21.8713      2.00000
      7     -21.8373      2.00000
      8     -21.8323      2.00000
      9     -21.8106      2.00000
     10     -21.7964      2.00000
     11     -21.7807      2.00000
     12     -21.7648      2.00000
     13     -20.0351      2.00000
     14     -20.0329      2.00000
     15     -20.0319      2.00000
     16     -20.0314      2.00000
     17     -19.7770      2.00000
     18     -19.7483      2.00000
     19     -19.6994      2.00000
     20     -19.6819      2.00000
     21     -19.6013      2.00000
     22     -19.5967      2.00000
     23     -19.5455      2.00000
     24     -19.5426      2.00000
     25     -19.5029      2.00000
     26     -19.4965      2.00000
     27     -19.4686      2.00000
     28     -19.4542      2.00000
     29     -14.4660      2.00000
     30     -14.4652      2.00000
     31     -14.4640      2.00000
     32     -14.4633      2.00000
     33      -9.8349      2.00000
     34      -9.8047      2.00000
     35      -9.7557      2.00000
     36      -9.7148      2.00000
     37      -9.6411      2.00000
     38      -9.6267      2.00000
     39      -9.5850      2.00000
     40      -9.5604      2.00000
     41      -9.3880      2.00000
     42      -9.3012      2.00000
     43      -9.2658      2.00000
     44      -9.2225      2.00000
     45      -8.7187      2.00000
     46      -8.7053      2.00000
     47      -8.5853      2.00000
     48      -8.5755      2.00000
     49      -8.4107      2.00000
     50      -8.3592      2.00000
     51      -8.3020      2.00000
     52      -8.2768      2.00000
     53      -8.2097      2.00000
     54      -8.1344      2.00000
     55      -8.1128      2.00000
     56      -7.9862      2.00000
     57      -7.5368      2.00000
     58      -7.5184      2.00000
     59      -7.4918      2.00000
     60      -7.4683      2.00000
     61      -7.3978      2.00000
     62      -7.3753      2.00000
     63      -7.3630      2.00000
     64      -7.3439      2.00000
     65      -7.0973      2.00000
     66      -7.0906      2.00000
     67      -7.0744      2.00000
     68      -7.0471      2.00000
     69      -6.7516      2.00000
     70      -6.6884      2.00000
     71      -6.6773      2.00000
     72      -6.6433      2.00000
     73      -6.5734      2.00000
     74      -6.5540      2.00000
     75      -6.4755      2.00000
     76      -6.4288      2.00000
     77      -6.3219      2.00000
     78      -6.3090      2.00000
     79      -6.2437      2.00000
     80      -6.1995      2.00000
     81      -5.9865      2.00000
     82      -5.9250      2.00000
     83      -5.8102      2.00000
     84      -5.7766      2.00000
     85      -5.6403      2.00000
     86      -5.6071      2.00000
     87      -5.5705      2.00000
     88      -5.5368      2.00000
     89      -5.5011      2.00000
     90      -5.4838      2.00000
     91      -5.4141      2.00000
     92      -5.3619      2.00000
     93      -5.2227      2.00000
     94      -5.1636      2.00000
     95      -5.1181      2.00000
     96      -5.1041      2.00000
     97      -4.8882      2.00000
     98      -4.8287      2.00000
     99      -4.7757      2.00000
    100      -4.7391      2.00000
    101      -4.6953      2.00000
    102      -4.6679      2.00000
    103      -4.6249      2.00000
    104      -4.6111      2.00000
    105      -4.5833      2.00000
    106      -4.5118      2.00000
    107      -4.4621      2.00000
    108      -4.4251      2.00000
    109      -4.2656      2.00000
    110      -4.2476      2.00000
    111      -4.2400      2.00000
    112      -4.2154      2.00000
    113      -4.1152      2.00000
    114      -4.0399      2.00000
    115      -4.0106      2.00000
    116      -3.8813      2.00000
    117      -3.3341      2.00000
    118      -3.1309      2.00000
    119      -2.9354      2.00000
    120      -2.8813      2.00000
    121      -2.8047      2.00000
    122      -2.7640      2.00000
    123      -2.6220      2.00000
    124      -2.5362      2.00000
    125      -2.4786      2.00000
    126      -2.4230      2.00000
    127      -2.3655      2.00000
    128      -2.3336      2.00000
    129      -2.2973      2.00000
    130      -2.2727      2.00000
    131      -2.2432      2.00000
    132      -2.2119      2.00000
    133      -2.1743      2.00000
    134      -2.1124      2.00000
    135      -2.0774      2.00000
    136      -2.0482      2.00000
    137      -2.0129      2.00000
    138      -1.9920      2.00000
    139      -1.9605      2.00000
    140      -1.9281      2.00000
    141      -1.8610      2.00000
    142      -1.8009      2.00000
    143      -1.7558      2.00000
    144      -1.7392      2.00000
    145      -1.4830      2.00000
    146      -1.4479      2.00000
    147      -1.3472      2.00000
    148      -1.2870      2.00000
    149      -1.2339      2.00000
    150      -1.1696      2.00000
    151      -1.1339      2.00000
    152      -1.1049      2.00000
    153      -0.9552      2.00079
    154      -0.8922      2.01157
    155      -0.8300      2.05751
    156      -0.7734      2.02562
    157       3.5958      0.00000
    158       3.6374      0.00000
    159       3.6961      0.00000
    160       3.7577      0.00000
    161       3.8249      0.00000
    162       3.8735      0.00000
    163       3.9042      0.00000
    164       3.9465      0.00000
    165       4.1276      0.00000
    166       4.2106      0.00000
    167       4.2568      0.00000
    168       4.3285      0.00000
    169       5.0679      0.00000
    170       5.4361      0.00000
    171       5.5038      0.00000
    172       5.7120      0.00000
    173       5.8479      0.00000
    174       5.9899      0.00000
    175       6.0474      0.00000
    176       6.1666      0.00000
    177       6.3471      0.00000
    178       6.3974      0.00000
    179       6.4612      0.00000
    180       6.6043      0.00000
    181       7.0560      0.00000
    182       7.1052      0.00000
    183       7.2675      0.00000
    184       7.3395      0.00000
    185       7.6650      0.00000
    186       7.7641      0.00000
    187       7.8526      0.00000
    188       7.9505      0.00000
    189       8.0358      0.00000
    190       8.0688      0.00000
    191       8.1403      0.00000
    192       8.2214      0.00000
    193       8.3411      0.00000
    194       8.3695      0.00000
    195       8.4291      0.00000
    196       8.4789      0.00000
    197       8.6136      0.00000
    198       8.6650      0.00000
    199       8.8263      0.00000
    200       8.9432      0.00000
    201       9.0514      0.00000
    202       9.1145      0.00000
    203       9.1681      0.00000
    204       9.2750      0.00000
    205       9.3032      0.00000
    206       9.4123      0.00000
    207       9.5109      0.00000
    208       9.5712      0.00000
    209       9.6608      0.00000
    210       9.7465      0.00000
    211       9.8157      0.00000
    212       9.8995      0.00000
    213       9.9870      0.00000
    214      10.0321      0.00000
    215      10.1084      0.00000
    216      10.1485      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0376      2.00000
      2     -22.0109      2.00000
      3     -21.9319      2.00000
      4     -21.9303      2.00000
      5     -21.8979      2.00000
      6     -21.8871      2.00000
      7     -21.8271      2.00000
      8     -21.8228      2.00000
      9     -21.8049      2.00000
     10     -21.7950      2.00000
     11     -21.7834      2.00000
     12     -21.7607      2.00000
     13     -20.0362      2.00000
     14     -20.0326      2.00000
     15     -20.0318      2.00000
     16     -20.0313      2.00000
     17     -19.8121      2.00000
     18     -19.7773      2.00000
     19     -19.6540      2.00000
     20     -19.6454      2.00000
     21     -19.6357      2.00000
     22     -19.6282      2.00000
     23     -19.5345      2.00000
     24     -19.5296      2.00000
     25     -19.4970      2.00000
     26     -19.4760      2.00000
     27     -19.4718      2.00000
     28     -19.4570      2.00000
     29     -14.4670      2.00000
     30     -14.4664      2.00000
     31     -14.4631      2.00000
     32     -14.4626      2.00000
     33      -9.8446      2.00000
     34      -9.7939      2.00000
     35      -9.7739      2.00000
     36      -9.7054      2.00000
     37      -9.6769      2.00000
     38      -9.6388      2.00000
     39      -9.5742      2.00000
     40      -9.5271      2.00000
     41      -9.4235      2.00000
     42      -9.2937      2.00000
     43      -9.2476      2.00000
     44      -9.2054      2.00000
     45      -8.7073      2.00000
     46      -8.6966      2.00000
     47      -8.5784      2.00000
     48      -8.5748      2.00000
     49      -8.4441      2.00000
     50      -8.4285      2.00000
     51      -8.2638      2.00000
     52      -8.2581      2.00000
     53      -8.2116      2.00000
     54      -8.1828      2.00000
     55      -8.0531      2.00000
     56      -7.9367      2.00000
     57      -7.5529      2.00000
     58      -7.5174      2.00000
     59      -7.4880      2.00000
     60      -7.4612      2.00000
     61      -7.4221      2.00000
     62      -7.3783      2.00000
     63      -7.3581      2.00000
     64      -7.3419      2.00000
     65      -7.1012      2.00000
     66      -7.0992      2.00000
     67      -7.0723      2.00000
     68      -7.0365      2.00000
     69      -6.7310      2.00000
     70      -6.6745      2.00000
     71      -6.6699      2.00000
     72      -6.6211      2.00000
     73      -6.5945      2.00000
     74      -6.5831      2.00000
     75      -6.4882      2.00000
     76      -6.4867      2.00000
     77      -6.3040      2.00000
     78      -6.2991      2.00000
     79      -6.2239      2.00000
     80      -6.2163      2.00000
     81      -6.0001      2.00000
     82      -5.9198      2.00000
     83      -5.7757      2.00000
     84      -5.7491      2.00000
     85      -5.6525      2.00000
     86      -5.5922      2.00000
     87      -5.5781      2.00000
     88      -5.5446      2.00000
     89      -5.5088      2.00000
     90      -5.4546      2.00000
     91      -5.4110      2.00000
     92      -5.3704      2.00000
     93      -5.2118      2.00000
     94      -5.1957      2.00000
     95      -5.0990      2.00000
     96      -5.0965      2.00000
     97      -4.8522      2.00000
     98      -4.8296      2.00000
     99      -4.7703      2.00000
    100      -4.7224      2.00000
    101      -4.6750      2.00000
    102      -4.6617      2.00000
    103      -4.6118      2.00000
    104      -4.5598      2.00000
    105      -4.5474      2.00000
    106      -4.5113      2.00000
    107      -4.4849      2.00000
    108      -4.4482      2.00000
    109      -4.2607      2.00000
    110      -4.2401      2.00000
    111      -4.2064      2.00000
    112      -4.2012      2.00000
    113      -4.1596      2.00000
    114      -4.0606      2.00000
    115      -4.0580      2.00000
    116      -4.0012      2.00000
    117      -3.4907      2.00000
    118      -3.2123      2.00000
    119      -3.0637      2.00000
    120      -2.9917      2.00000
    121      -2.6179      2.00000
    122      -2.6128      2.00000
    123      -2.5430      2.00000
    124      -2.5337      2.00000
    125      -2.4465      2.00000
    126      -2.4231      2.00000
    127      -2.4091      2.00000
    128      -2.3033      2.00000
    129      -2.3016      2.00000
    130      -2.2631      2.00000
    131      -2.2493      2.00000
    132      -2.1932      2.00000
    133      -2.1840      2.00000
    134      -2.1650      2.00000
    135      -2.1169      2.00000
    136      -2.1045      2.00000
    137      -2.0175      2.00000
    138      -2.0159      2.00000
    139      -1.9460      2.00000
    140      -1.9213      2.00000
    141      -1.8366      2.00000
    142      -1.8178      2.00000
    143      -1.7746      2.00000
    144      -1.7222      2.00000
    145      -1.4768      2.00000
    146      -1.4472      2.00000
    147      -1.2753      2.00000
    148      -1.2667      2.00000
    149      -1.1787      2.00000
    150      -1.1444      2.00000
    151      -1.0645      2.00000
    152      -1.0284      2.00001
    153      -1.0068      2.00005
    154      -0.8846      2.01496
    155      -0.8630      2.02849
    156      -0.8228      2.06334
    157       3.5472      0.00000
    158       3.5730      0.00000
    159       3.7170      0.00000
    160       3.7548      0.00000
    161       3.7986      0.00000
    162       3.8575      0.00000
    163       3.9227      0.00000
    164       3.9596      0.00000
    165       4.1884      0.00000
    166       4.2054      0.00000
    167       4.2890      0.00000
    168       4.3620      0.00000
    169       4.9110      0.00000
    170       5.3497      0.00000
    171       5.5834      0.00000
    172       5.7687      0.00000
    173       6.0291      0.00000
    174       6.1443      0.00000
    175       6.1576      0.00000
    176       6.3183      0.00000
    177       6.3356      0.00000
    178       6.4118      0.00000
    179       6.5740      0.00000
    180       6.7108      0.00000
    181       6.9487      0.00000
    182       6.9749      0.00000
    183       7.1223      0.00000
    184       7.1955      0.00000
    185       7.6631      0.00000
    186       7.6805      0.00000
    187       7.8109      0.00000
    188       7.9212      0.00000
    189       7.9332      0.00000
    190       8.0567      0.00000
    191       8.0914      0.00000
    192       8.1279      0.00000
    193       8.2220      0.00000
    194       8.2394      0.00000
    195       8.3938      0.00000
    196       8.5069      0.00000
    197       8.5410      0.00000
    198       8.6669      0.00000
    199       8.8135      0.00000
    200       8.8981      0.00000
    201       8.9011      0.00000
    202       9.0845      0.00000
    203       9.1804      0.00000
    204       9.2053      0.00000
    205       9.2536      0.00000
    206       9.4717      0.00000
    207       9.5546      0.00000
    208       9.6830      0.00000
    209       9.7500      0.00000
    210       9.8040      0.00000
    211       9.8830      0.00000
    212       9.9224      0.00000
    213       9.9904      0.00000
    214      10.0877      0.00000
    215      10.1246      0.00000
    216      10.2175      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0156      2.00000
      2     -21.9926      2.00000
      3     -21.9655      2.00000
      4     -21.9517      2.00000
      5     -21.8775      2.00000
      6     -21.8693      2.00000
      7     -21.8415      2.00000
      8     -21.8281      2.00000
      9     -21.8060      2.00000
     10     -21.8000      2.00000
     11     -21.7838      2.00000
     12     -21.7629      2.00000
     13     -20.0350      2.00000
     14     -20.0331      2.00000
     15     -20.0319      2.00000
     16     -20.0313      2.00000
     17     -19.7771      2.00000
     18     -19.7482      2.00000
     19     -19.6995      2.00000
     20     -19.6818      2.00000
     21     -19.6015      2.00000
     22     -19.5964      2.00000
     23     -19.5463      2.00000
     24     -19.5418      2.00000
     25     -19.5027      2.00000
     26     -19.4969      2.00000
     27     -19.4686      2.00000
     28     -19.4541      2.00000
     29     -14.4660      2.00000
     30     -14.4652      2.00000
     31     -14.4640      2.00000
     32     -14.4633      2.00000
     33      -9.8349      2.00000
     34      -9.8048      2.00000
     35      -9.7553      2.00000
     36      -9.7154      2.00000
     37      -9.6397      2.00000
     38      -9.6268      2.00000
     39      -9.5864      2.00000
     40      -9.5606      2.00000
     41      -9.3861      2.00000
     42      -9.3025      2.00000
     43      -9.2669      2.00000
     44      -9.2214      2.00000
     45      -8.7187      2.00000
     46      -8.7053      2.00000
     47      -8.5854      2.00000
     48      -8.5755      2.00000
     49      -8.4104      2.00000
     50      -8.3594      2.00000
     51      -8.3021      2.00000
     52      -8.2767      2.00000
     53      -8.2103      2.00000
     54      -8.1337      2.00000
     55      -8.1129      2.00000
     56      -7.9863      2.00000
     57      -7.5368      2.00000
     58      -7.5186      2.00000
     59      -7.4918      2.00000
     60      -7.4682      2.00000
     61      -7.3977      2.00000
     62      -7.3753      2.00000
     63      -7.3625      2.00000
     64      -7.3444      2.00000
     65      -7.0968      2.00000
     66      -7.0906      2.00000
     67      -7.0754      2.00000
     68      -7.0465      2.00000
     69      -6.7516      2.00000
     70      -6.6885      2.00000
     71      -6.6769      2.00000
     72      -6.6440      2.00000
     73      -6.5735      2.00000
     74      -6.5534      2.00000
     75      -6.4755      2.00000
     76      -6.4290      2.00000
     77      -6.3221      2.00000
     78      -6.3084      2.00000
     79      -6.2435      2.00000
     80      -6.2001      2.00000
     81      -5.9857      2.00000
     82      -5.9255      2.00000
     83      -5.8105      2.00000
     84      -5.7764      2.00000
     85      -5.6403      2.00000
     86      -5.6066      2.00000
     87      -5.5722      2.00000
     88      -5.5381      2.00000
     89      -5.5001      2.00000
     90      -5.4798      2.00000
     91      -5.4151      2.00000
     92      -5.3637      2.00000
     93      -5.2232      2.00000
     94      -5.1634      2.00000
     95      -5.1174      2.00000
     96      -5.1039      2.00000
     97      -4.8881      2.00000
     98      -4.8296      2.00000
     99      -4.7747      2.00000
    100      -4.7381      2.00000
    101      -4.6958      2.00000
    102      -4.6684      2.00000
    103      -4.6253      2.00000
    104      -4.6119      2.00000
    105      -4.5824      2.00000
    106      -4.5121      2.00000
    107      -4.4623      2.00000
    108      -4.4250      2.00000
    109      -4.2648      2.00000
    110      -4.2470      2.00000
    111      -4.2405      2.00000
    112      -4.2157      2.00000
    113      -4.1155      2.00000
    114      -4.0401      2.00000
    115      -4.0105      2.00000
    116      -3.8810      2.00000
    117      -3.3343      2.00000
    118      -3.1307      2.00000
    119      -2.9360      2.00000
    120      -2.8805      2.00000
    121      -2.8045      2.00000
    122      -2.7644      2.00000
    123      -2.6224      2.00000
    124      -2.5355      2.00000
    125      -2.4786      2.00000
    126      -2.4227      2.00000
    127      -2.3660      2.00000
    128      -2.3337      2.00000
    129      -2.2970      2.00000
    130      -2.2728      2.00000
    131      -2.2432      2.00000
    132      -2.2120      2.00000
    133      -2.1744      2.00000
    134      -2.1130      2.00000
    135      -2.0777      2.00000
    136      -2.0481      2.00000
    137      -2.0129      2.00000
    138      -1.9909      2.00000
    139      -1.9607      2.00000
    140      -1.9283      2.00000
    141      -1.8613      2.00000
    142      -1.8009      2.00000
    143      -1.7546      2.00000
    144      -1.7405      2.00000
    145      -1.4825      2.00000
    146      -1.4476      2.00000
    147      -1.3480      2.00000
    148      -1.2873      2.00000
    149      -1.2333      2.00000
    150      -1.1683      2.00000
    151      -1.1350      2.00000
    152      -1.1053      2.00000
    153      -0.9550      2.00080
    154      -0.8919      2.01169
    155      -0.8302      2.05739
    156      -0.7735      2.02605
    157       3.5952      0.00000
    158       3.6372      0.00000
    159       3.6974      0.00000
    160       3.7590      0.00000
    161       3.8249      0.00000
    162       3.8721      0.00000
    163       3.9028      0.00000
    164       3.9465      0.00000
    165       4.1273      0.00000
    166       4.2101      0.00000
    167       4.2620      0.00000
    168       4.3250      0.00000
    169       5.0680      0.00000
    170       5.4365      0.00000
    171       5.5034      0.00000
    172       5.7116      0.00000
    173       5.8474      0.00000
    174       5.9912      0.00000
    175       6.0470      0.00000
    176       6.1666      0.00000
    177       6.3452      0.00000
    178       6.3985      0.00000
    179       6.4617      0.00000
    180       6.6047      0.00000
    181       7.0556      0.00000
    182       7.1052      0.00000
    183       7.2685      0.00000
    184       7.3391      0.00000
    185       7.6649      0.00000
    186       7.7629      0.00000
    187       7.8527      0.00000
    188       7.9515      0.00000
    189       8.0369      0.00000
    190       8.0683      0.00000
    191       8.1405      0.00000
    192       8.2205      0.00000
    193       8.3409      0.00000
    194       8.3696      0.00000
    195       8.4288      0.00000
    196       8.4790      0.00000
    197       8.6129      0.00000
    198       8.6652      0.00000
    199       8.8267      0.00000
    200       8.9437      0.00000
    201       9.0517      0.00000
    202       9.1140      0.00000
    203       9.1675      0.00000
    204       9.2750      0.00000
    205       9.3042      0.00000
    206       9.4123      0.00000
    207       9.5106      0.00000
    208       9.5726      0.00000
    209       9.6614      0.00000
    210       9.7466      0.00000
    211       9.8141      0.00000
    212       9.8969      0.00000
    213       9.9846      0.00000
    214      10.0336      0.00000
    215      10.1082      0.00000
    216      10.1514      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0160      2.00000
      2     -21.9931      2.00000
      3     -21.9641      2.00000
      4     -21.9516      2.00000
      5     -21.8760      2.00000
      6     -21.8714      2.00000
      7     -21.8391      2.00000
      8     -21.8311      2.00000
      9     -21.8099      2.00000
     10     -21.7964      2.00000
     11     -21.7815      2.00000
     12     -21.7643      2.00000
     13     -20.0350      2.00000
     14     -20.0330      2.00000
     15     -20.0319      2.00000
     16     -20.0313      2.00000
     17     -19.7773      2.00000
     18     -19.7488      2.00000
     19     -19.6981      2.00000
     20     -19.6817      2.00000
     21     -19.6016      2.00000
     22     -19.5967      2.00000
     23     -19.5463      2.00000
     24     -19.5430      2.00000
     25     -19.5059      2.00000
     26     -19.4934      2.00000
     27     -19.4641      2.00000
     28     -19.4581      2.00000
     29     -14.4660      2.00000
     30     -14.4652      2.00000
     31     -14.4639      2.00000
     32     -14.4633      2.00000
     33      -9.8347      2.00000
     34      -9.8049      2.00000
     35      -9.7553      2.00000
     36      -9.7149      2.00000
     37      -9.6406      2.00000
     38      -9.6266      2.00000
     39      -9.5871      2.00000
     40      -9.5599      2.00000
     41      -9.3861      2.00000
     42      -9.3006      2.00000
     43      -9.2690      2.00000
     44      -9.2211      2.00000
     45      -8.7168      2.00000
     46      -8.7073      2.00000
     47      -8.5839      2.00000
     48      -8.5773      2.00000
     49      -8.4108      2.00000
     50      -8.3590      2.00000
     51      -8.3021      2.00000
     52      -8.2767      2.00000
     53      -8.2109      2.00000
     54      -8.1332      2.00000
     55      -8.1124      2.00000
     56      -7.9854      2.00000
     57      -7.5380      2.00000
     58      -7.5187      2.00000
     59      -7.4914      2.00000
     60      -7.4685      2.00000
     61      -7.3986      2.00000
     62      -7.3745      2.00000
     63      -7.3626      2.00000
     64      -7.3440      2.00000
     65      -7.0971      2.00000
     66      -7.0899      2.00000
     67      -7.0755      2.00000
     68      -7.0468      2.00000
     69      -6.7519      2.00000
     70      -6.6874      2.00000
     71      -6.6770      2.00000
     72      -6.6443      2.00000
     73      -6.5740      2.00000
     74      -6.5542      2.00000
     75      -6.4752      2.00000
     76      -6.4287      2.00000
     77      -6.3218      2.00000
     78      -6.3063      2.00000
     79      -6.2440      2.00000
     80      -6.2015      2.00000
     81      -5.9873      2.00000
     82      -5.9244      2.00000
     83      -5.8087      2.00000
     84      -5.7779      2.00000
     85      -5.6397      2.00000
     86      -5.6063      2.00000
     87      -5.5728      2.00000
     88      -5.5384      2.00000
     89      -5.4999      2.00000
     90      -5.4807      2.00000
     91      -5.4147      2.00000
     92      -5.3633      2.00000
     93      -5.2233      2.00000
     94      -5.1630      2.00000
     95      -5.1184      2.00000
     96      -5.1035      2.00000
     97      -4.8869      2.00000
     98      -4.8300      2.00000
     99      -4.7754      2.00000
    100      -4.7365      2.00000
    101      -4.6969      2.00000
    102      -4.6688      2.00000
    103      -4.6241      2.00000
    104      -4.6125      2.00000
    105      -4.5813      2.00000
    106      -4.5134      2.00000
    107      -4.4617      2.00000
    108      -4.4251      2.00000
    109      -4.2651      2.00000
    110      -4.2477      2.00000
    111      -4.2402      2.00000
    112      -4.2165      2.00000
    113      -4.1139      2.00000
    114      -4.0406      2.00000
    115      -4.0110      2.00000
    116      -3.8811      2.00000
    117      -3.3350      2.00000
    118      -3.1305      2.00000
    119      -2.9355      2.00000
    120      -2.8806      2.00000
    121      -2.8042      2.00000
    122      -2.7637      2.00000
    123      -2.6219      2.00000
    124      -2.5356      2.00000
    125      -2.4782      2.00000
    126      -2.4229      2.00000
    127      -2.3656      2.00000
    128      -2.3337      2.00000
    129      -2.2968      2.00000
    130      -2.2733      2.00000
    131      -2.2432      2.00000
    132      -2.2117      2.00000
    133      -2.1753      2.00000
    134      -2.1126      2.00000
    135      -2.0777      2.00000
    136      -2.0501      2.00000
    137      -2.0127      2.00000
    138      -1.9908      2.00000
    139      -1.9610      2.00000
    140      -1.9287      2.00000
    141      -1.8621      2.00000
    142      -1.8000      2.00000
    143      -1.7552      2.00000
    144      -1.7384      2.00000
    145      -1.4821      2.00000
    146      -1.4487      2.00000
    147      -1.3473      2.00000
    148      -1.2883      2.00000
    149      -1.2322      2.00000
    150      -1.1688      2.00000
    151      -1.1346      2.00000
    152      -1.1054      2.00000
    153      -0.9555      2.00078
    154      -0.8907      2.01218
    155      -0.8301      2.05741
    156      -0.7743      2.02863
    157       3.5914      0.00000
    158       3.6400      0.00000
    159       3.7017      0.00000
    160       3.7568      0.00000
    161       3.8214      0.00000
    162       3.8755      0.00000
    163       3.9051      0.00000
    164       3.9437      0.00000
    165       4.1240      0.00000
    166       4.2131      0.00000
    167       4.2616      0.00000
    168       4.3251      0.00000
    169       5.0684      0.00000
    170       5.4351      0.00000
    171       5.5037      0.00000
    172       5.7113      0.00000
    173       5.8479      0.00000
    174       5.9919      0.00000
    175       6.0474      0.00000
    176       6.1672      0.00000
    177       6.3455      0.00000
    178       6.3962      0.00000
    179       6.4625      0.00000
    180       6.6040      0.00000
    181       7.0566      0.00000
    182       7.1059      0.00000
    183       7.2676      0.00000
    184       7.3385      0.00000
    185       7.6655      0.00000
    186       7.7626      0.00000
    187       7.8522      0.00000
    188       7.9512      0.00000
    189       8.0365      0.00000
    190       8.0699      0.00000
    191       8.1405      0.00000
    192       8.2214      0.00000
    193       8.3410      0.00000
    194       8.3691      0.00000
    195       8.4275      0.00000
    196       8.4783      0.00000
    197       8.6138      0.00000
    198       8.6648      0.00000
    199       8.8277      0.00000
    200       8.9427      0.00000
    201       9.0512      0.00000
    202       9.1141      0.00000
    203       9.1685      0.00000
    204       9.2752      0.00000
    205       9.3054      0.00000
    206       9.4128      0.00000
    207       9.5102      0.00000
    208       9.5719      0.00000
    209       9.6612      0.00000
    210       9.7461      0.00000
    211       9.8139      0.00000
    212       9.8995      0.00000
    213       9.9856      0.00000
    214      10.0336      0.00000
    215      10.1070      0.00000
    216      10.1506      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.964 -15.838   0.100   0.036   0.030  -0.126  -0.045  -0.037
-15.838  19.375  -0.127  -0.046  -0.038   0.160   0.058   0.047
  0.100  -0.127  -9.507  -0.016  -0.069  11.620   0.021   0.093
  0.036  -0.046  -0.016  -9.406  -0.029   0.021  11.484   0.039
  0.030  -0.038  -0.069  -0.029  -9.402   0.093   0.039  11.479
 -0.126   0.160  11.620   0.021   0.093 -14.091  -0.028  -0.124
 -0.045   0.058   0.021  11.484   0.039  -0.028 -13.910  -0.053
 -0.037   0.047   0.093   0.039  11.479  -0.124  -0.053 -13.901
 total augmentation occupancy for first ion, spin component:           1
  2.753   0.464  -0.413  -0.135  -0.155  -0.182  -0.060  -0.066
  0.464   0.153  -0.363  -0.125  -0.121  -0.095  -0.032  -0.034
 -0.413  -0.363   2.452   0.161   0.179   0.431   0.058   0.119
 -0.135  -0.125   0.161   2.019  -0.018   0.057   0.214   0.027
 -0.155  -0.121   0.179  -0.018   2.192   0.119   0.027   0.252
 -0.182  -0.095   0.431   0.057   0.119   0.093   0.017   0.033
 -0.060  -0.032   0.058   0.214   0.027   0.017   0.031   0.006
 -0.066  -0.034   0.119   0.027   0.252   0.033   0.006   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.571   3.554   0.000   5.125
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.124
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.132
 18        1.570   3.562   0.000   5.132
 19        1.570   3.561   0.000   5.131
 20        1.570   3.561   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.873   1.700   0.000   2.572
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.628   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.663
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.393   9.916  10.687
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.941 131.250  39.663 249.854

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.53: real time    7.53
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.18112 -2966.39470 -3818.58512    -2.63162    -0.76242    -0.88374
  Hartree  3196.09453  3660.49844  3275.20374    -1.58536    -0.27939    -0.38112
  E(xc)   -1437.36258 -1434.96276 -1436.83940    -0.00091    -0.00090    -0.00049
  Local   -3194.35303 -4498.46064 -3310.04403     4.00284     0.93178     1.18561
  n-local  -948.30186  -979.30974  -965.19597     0.02657     0.02448     0.00930
  augment   313.69248   319.28415   317.85635     0.00245    -0.00002     0.00123
  Kinetic  5260.98749  5253.97223  5293.17269     0.01039    -0.02372     0.04452
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.76965    -0.17927     0.76201    -0.17564    -0.11020    -0.02468
  in kB       1.61371    -0.37588     1.59769    -0.36827    -0.23105    -0.05175
  external pressure =        0.95 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.102E+03 -.893E+02 -.114E+03   -.908E+02 0.128E+03 0.128E+03   -.116E+02 -.396E+02 -.144E+02   0.338E-02 0.533E-02 0.176E-04
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.115E-02 -.266E-05 -.492E-04
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.177E-02 -.218E-03 0.567E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.166E-02 0.459E-03 -.547E-03
   0.828E+02 -.988E+02 -.105E+03   -.122E+03 0.913E+02 0.117E+03   0.392E+02 0.747E+01 -.117E+02   -.107E-02 -.940E-03 0.372E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.170E-02 0.586E-03 -.446E-03
   0.835E+02 0.987E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.746E+01 -.117E+02   0.240E-03 0.107E-03 -.161E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.120E-02 0.301E-03 -.240E-03
   -.759E+02 -.891E+02 0.126E+03   0.112E+03 0.770E+02 -.145E+03   -.364E+02 0.121E+02 0.194E+02   -.691E-03 -.585E-03 0.102E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.318E-03 -.489E-03 -.168E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.768E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.669E-03 0.691E-03 0.897E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.471E-03 -.277E-03 -.108E-02
   -.641E+02 -.754E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.326E+02 0.194E+02   -.185E-02 0.709E-03 0.659E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.218E-02 -.103E-03 -.366E-03
   -.642E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.185E-02 -.351E-04 0.553E-03
   0.641E+02 -.752E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.223E-02 -.302E-03 -.798E-03
   -.822E+02 -.160E+03 -.494E+01   0.915E+02 0.183E+03 -.286E+02   -.929E+01 -.228E+02 0.335E+02   -.679E-04 -.115E-02 -.848E-03
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.801E-03 -.199E-03 -.105E-03
   -.819E+02 0.160E+03 -.485E+01   0.912E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.514E-03 -.358E-03 0.402E-03
   0.820E+02 -.160E+03 -.485E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.719E-03 0.595E-04 -.197E-03
   0.993E+01 -.161E+03 0.407E+01   -.198E+02 0.185E+03 0.298E+02   0.983E+01 -.245E+02 -.338E+02   -.250E-03 -.235E-03 -.142E-03
   -.992E+01 0.161E+03 0.408E+01   0.198E+02 -.186E+03 0.298E+02   -.983E+01 0.245E+02 -.339E+02   -.447E-03 0.724E-04 0.156E-02
   0.996E+01 0.161E+03 0.413E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.339E+02   0.226E-03 -.200E-03 -.634E-03
   -.999E+01 -.161E+03 0.410E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   0.192E-03 0.343E-03 0.540E-03
   -.599E+02 0.797E+02 0.403E+02   0.645E+02 -.843E+02 -.441E+02   -.446E+01 0.495E+01 0.396E+01   -.195E-02 -.240E-02 -.385E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.135E-02 0.468E-03 -.152E-03
   -.587E+02 -.811E+02 0.410E+02   0.631E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.124E-02 -.110E-03 0.191E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.122E-02 0.228E-03 -.432E-03
   0.425E+02 0.385E+02 -.920E+02   -.455E+02 -.420E+02 0.984E+02   0.301E+01 0.344E+01 -.638E+01   -.107E-02 0.179E-03 0.530E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.116E-02 -.305E-03 -.198E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.301E+01 -.343E+01 -.637E+01   0.122E-02 0.345E-03 0.462E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.109E-02 -.280E-03 -.516E-03
   -.271E+02 0.110E+03 -.475E+01   0.274E+02 -.118E+03 0.460E+01   -.290E+00 0.777E+01 0.152E+00   0.770E-04 -.575E-03 -.480E-03
   0.271E+02 -.110E+03 -.467E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   -.319E-03 0.195E-04 0.273E-03
   -.271E+02 -.110E+03 -.467E+01   0.274E+02 0.118E+03 0.453E+01   -.289E+00 -.777E+01 0.150E+00   -.833E-04 0.176E-03 -.733E-04
   0.271E+02 0.110E+03 -.469E+01   -.274E+02 -.118E+03 0.454E+01   0.290E+00 0.777E+01 0.153E+00   0.309E-03 0.263E-03 0.302E-03
   -.327E+02 0.359E+02 0.224E+02   0.358E+02 -.396E+02 -.253E+02   -.315E+01 0.372E+01 0.293E+01   -.382E-03 -.909E-04 0.152E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.316E+01 -.372E+01 0.292E+01   0.254E-03 0.132E-03 0.355E-05
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.373E-03 -.666E-04 0.910E-04
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.286E-03 0.300E-04 -.188E-03
   0.201E+02 0.207E+02 -.458E+02   -.224E+02 -.231E+02 0.504E+02   0.222E+01 0.247E+01 -.467E+01   -.354E-03 0.140E-04 0.121E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.342E-03 -.884E-04 -.218E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.423E-03 0.136E-03 0.205E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.328E-03 -.653E-04 -.112E-03
   -.709E+01 0.548E+02 -.743E+00   0.740E+01 -.605E+02 0.645E+00   -.312E+00 0.569E+01 0.950E-01   0.558E-04 -.155E-03 -.161E-03
   0.709E+01 -.548E+02 -.737E+00   -.740E+01 0.604E+02 0.639E+00   0.312E+00 -.569E+01 0.945E-01   -.785E-04 0.287E-04 0.384E-04
   -.710E+01 -.548E+02 -.736E+00   0.741E+01 0.605E+02 0.640E+00   -.312E+00 -.569E+01 0.940E-01   -.127E-05 0.782E-04 -.997E-04
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.947E-01   0.765E-04 0.922E-04 0.277E-04
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.510E+00 -.593E+01 0.257E+01   -.213E-03 0.387E-04 0.884E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.162E-03 -.174E-03 0.174E-04
   -.117E+02 0.278E+02 0.234E+02   0.123E+02 -.337E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.140E-03 0.286E-03 -.669E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.188E-03 -.109E-03 0.675E-06
   0.360E+01 0.244E+02 0.305E+02   -.287E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.231E-03 -.143E-03 0.302E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.155E-03 0.120E-04 -.277E-04
   0.362E+01 -.244E+02 0.305E+02   -.289E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.112E-03 0.732E-04 -.143E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.149E-03 0.443E-04 -.431E-04
   -.389E+02 0.819E+00 -.191E+02   0.436E+02 -.181E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.448E-03 -.184E-04 -.130E-03
   0.389E+02 -.798E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.268E-03 -.793E-04 0.285E-04
   -.389E+02 -.807E+00 -.191E+02   0.436E+02 0.180E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.332E-03 0.835E-04 -.377E-04
   0.389E+02 0.790E+00 -.191E+02   -.436E+02 -.178E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.270E-03 0.810E-04 0.833E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.380E-03 0.636E-04 -.102E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.164E-03 -.203E-03 0.178E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.427E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.324E-03 0.221E-03 -.485E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.166E-03 -.338E-04 0.158E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.249E-03 -.337E-04 -.164E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.434E+00 -.528E+01 -.467E+01   -.106E-03 -.479E-04 0.817E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.241E-03 -.125E-04 -.653E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.119E-03 0.823E-04 0.917E-04
   -.510E+02 0.440E+00 0.463E+02   0.560E+02 0.288E-01 -.492E+02   -.495E+01 -.477E+00 0.293E+01   -.670E-03 0.983E-04 -.190E-03
   0.511E+02 -.334E+00 0.463E+02   -.561E+02 -.125E+00 -.493E+02   0.495E+01 0.465E+00 0.294E+01   0.640E-03 -.428E-03 0.759E-04
   -.511E+02 -.419E+00 0.464E+02   0.560E+02 -.447E-01 -.493E+02   -.495E+01 0.469E+00 0.294E+01   0.392E-03 0.733E-03 -.334E-03
   0.511E+02 0.322E+00 0.463E+02   -.561E+02 0.138E+00 -.493E+02   0.495E+01 -.465E+00 0.294E+01   -.773E-03 -.675E-05 0.131E-03
   0.140E+03 0.201E+02 0.403E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.160E-02 -.692E-04 -.342E-03
   -.140E+03 -.201E+02 0.405E+01   0.168E+03 0.250E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.659E-03 -.460E-03 0.463E-03
   0.140E+03 -.202E+02 0.408E+01   -.168E+03 0.252E+02 -.197E+02   0.275E+02 -.497E+01 0.156E+02   -.150E-02 0.534E-03 -.569E-03
   -.140E+03 0.201E+02 0.403E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.639E-03 0.110E-03 0.250E-03
   -.317E+02 0.614E+01 -.821E+00   0.310E+02 -.628E+01 0.730E+00   0.711E+00 0.146E+00 0.868E-01   -.454E-02 -.281E-02 0.238E-02
   0.310E+02 -.552E+01 -.112E+01   -.303E+02 0.566E+01 0.100E+01   -.642E+00 -.146E+00 0.119E+00   -.204E-02 -.585E-03 -.206E-04
   -.311E+02 -.579E+01 -.115E+01   0.304E+02 0.588E+01 0.102E+01   0.659E+00 -.103E+00 0.131E+00   -.869E-03 -.361E-03 0.132E-02
   0.310E+02 0.553E+01 -.110E+01   -.304E+02 -.568E+01 0.986E+00   -.642E+00 0.145E+00 0.116E+00   0.154E-02 0.271E-03 -.180E-02
 -----------------------------------------------------------------------------------------------
   -.423E+00 -.358E+00 -.871E+02   -.266E-12 -.453E-12 0.527E-13   0.426E+00 0.355E+00 0.869E+02   -.365E-02 -.122E-02 0.150E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24794      2.05292        -0.153125     -0.360432     -0.090064
      5.85174      4.41008      7.77832         0.008698     -0.000287      0.003083
      7.23227      0.58482      2.05292        -0.004881     -0.001783      0.002682
      1.49040      7.06570      7.77832         0.008035      0.001199      0.002416
      1.17849      1.78907      2.03720         0.054531      0.029404     -0.003425
      7.54419      5.86146      7.76259         0.002354     -0.006149      0.002922
      5.53982      2.03619      2.03720         0.000953     -0.008558      0.002200
      3.18285      5.61433      7.76259         0.001724      0.006725      0.001926
      3.88750      5.58035      0.47905        -0.005151      0.009900     -0.004318
      4.83517      2.07017      6.20445         0.001780     -0.001662     -0.000635
      8.24884      5.89543      0.47905        -0.000383     -0.000448     -0.001298
      0.47384      1.75509      6.20445         0.001149      0.000821     -0.002112
      2.19921      7.04183      0.44383        -0.000475      0.010056     -0.003785
      6.52346      0.60869      6.16923        -0.002644      0.000031     -0.000819
      6.56055      4.43396      0.44383         0.003818      0.000696     -0.000274
      2.16213      3.21657      6.16923        -0.003603     -0.000756     -0.001238
      4.95944      4.93485      3.06032         0.006452     -0.001329      0.000364
      3.76324      2.71567      8.78572        -0.002561      0.004229     -0.007338
      0.59810      6.54093      3.06032         0.002012      0.006186     -0.007397
      8.12457      1.10959      8.78572        -0.001570     -0.004778     -0.004044
      4.40000      4.87738      5.22096        -0.001138     -0.005497      0.004922
      4.32268      2.77314     10.94636         0.000447      0.005051     -0.000375
      0.03866      6.59841      5.22096         0.000389      0.007252      0.001490
      8.68401      1.05212     10.94636         0.001486     -0.004804      0.004954
      2.37244      2.12406      1.73943         0.090296      0.289230      0.074886
      6.35023      5.52646      7.46483        -0.015103      0.015824     -0.013786
      6.73378      1.70120      1.73943         0.010747      0.018125     -0.013073
      1.98889      5.94933      7.46483        -0.013866     -0.016452     -0.013944
      2.81168      6.04831      0.95156         0.001498     -0.013772      0.017634
      5.91099      1.60222      6.67695         0.004581      0.007883      0.012721
      7.17302      5.42748      0.95156        -0.006675      0.006504      0.013336
      1.54966      2.22304      6.67695         0.006207     -0.006591      0.013167
      4.70718      4.30298      4.13649         0.000224      0.015550      0.000169
      4.01549      3.34754      9.86189         0.001436     -0.015210      0.006823
      0.34584      7.17281      4.13649        -0.001252     -0.015828      0.006853
      8.37683      0.47772      9.86189         0.000178      0.013750      0.002523
      2.98832      1.39735      1.17067         0.009931      0.021089      0.011676
      5.73435      6.25318      6.89606         0.000989     -0.002226      0.001055
      7.34966      2.42791      1.17067        -0.001304     -0.001611      0.000870
      1.37301      5.22261      6.89606         0.001030      0.002198      0.001032
      2.37727      5.57205      1.85315         0.001405      0.001316     -0.002307
      6.34540      2.07847      7.57855        -0.000324     -0.001015     -0.000546
      6.73861      5.90374      1.85315         0.000093     -0.001323     -0.000467
      1.98406      1.74679      7.57855        -0.000252      0.001196     -0.000525
      4.76269      3.19589      4.11436        -0.000173      0.001428     -0.001221
      3.95998      4.45464      9.83976         0.000326     -0.000909     -0.001073
      0.40136      0.62937      4.11436        -0.000472     -0.000699     -0.000281
      8.32132      7.02115      9.83976         0.000216      0.001104     -0.001127
      0.71609      4.85159      3.46300         0.000235      0.001326      0.000602
      8.00658      2.79893      9.18840         0.000680     -0.001984      0.001313
      5.07743      6.62420      3.46300        -0.000869     -0.004211      0.001125
      3.64524      1.02633      9.18840         0.000849      0.002847      0.001205
      0.74117      3.15247      3.13074        -0.003113      0.014492      0.011865
      7.98150      4.49805      8.85614         0.002771     -0.007425      0.007668
      5.10251      0.67279      3.13074        -0.002765     -0.007514      0.008347
      3.62016      6.97773      8.85614         0.002699      0.007321      0.007668
      1.38574      3.72703      4.60455        -0.001962      0.002796     -0.007266
      7.33694      3.92350     10.32994         0.002605     -0.002554     -0.006952
      5.74708      0.09823      4.60455        -0.002868     -0.002597     -0.006847
      2.97560      7.55229     10.32994         0.002681      0.002136     -0.007111
      7.95018      4.68042      4.99747         0.003428     -0.003865     -0.001749
      0.77249      2.97011     10.72287        -0.003332      0.004591     -0.001954
      3.58884      6.79537      4.99747         0.003640      0.003372     -0.001782
      5.13383      0.85515     10.72287        -0.003477     -0.003444     -0.001905
      8.13240      3.03149      5.17369        -0.000744      0.006899     -0.003645
      0.59027      4.61903     10.89909         0.001117     -0.006816     -0.003651
      3.77106      0.79377      5.17369        -0.000546     -0.006545     -0.003857
      4.95161      6.85675     10.89909         0.000253      0.006099     -0.003599
      0.63090      3.88174      3.88237         0.008867     -0.007912     -0.003236
      8.09177      3.76879      9.60776        -0.009302      0.005077     -0.001472
      4.99224      7.59405      3.88237         0.009209      0.006136     -0.001471
      3.73043      0.05648      9.60776        -0.008997     -0.005155     -0.001271
      8.04581      3.79255      4.47702        -0.010746     -0.004513      0.003331
      0.67686      3.85797     10.20242         0.010225      0.004081      0.003706
      3.68447      0.03271      4.47702        -0.010480      0.004742      0.003412
      5.03820      7.61781     10.20242         0.010583     -0.003768      0.003208
      4.72373      3.82033      1.26521        -0.003920      0.002386     -0.000254
      3.99894      3.83020      6.99060        -0.000351     -0.000221     -0.002533
      0.36239      0.00493      1.26521        -0.003690     -0.011033     -0.005385
      8.36028      7.64559      6.99060        -0.000715      0.000632     -0.001740
 -----------------------------------------------------------------------------------
    total drift:                               -0.000593     -0.004471     -0.157281


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62056360 eV

  energy  without entropy=     -482.63774427  energy(sigma->0) =     -482.62629049

 d Force =-0.8042307E-03[-0.385E-02, 0.224E-02]  d Energy =-0.8317478E-03 0.275E-04
 d Force = 0.3165399E+00[ 0.282E+00, 0.351E+00]  d Ewald  = 0.3164927E+00 0.472E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   8/ 66
  Displacement:        1/  2
  Total:              15/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.01
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.89: real time    0.89
     LOOP+:  cpu time   46.79: real time   47.05


----------------------------------------- Iteration   17(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.77: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.86: real time    4.87

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.3109519E-03  (-0.9050001E-01)
 number of electron     312.0020653 magnetization 
 augmentation part       51.5903221 magnetization 

 Broyden mixing:
  rms(total) = 0.25903E-01    rms(broyden)= 0.25775E-01
  rms(prec ) = 0.29054E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.11669211
  -Hartree energ DENC   =    -10132.77782180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33921420
  PAW double counting   =     28134.71851165   -28895.85821947
  entropy T*S    EENTRO =         0.01742390
  eigenvalues    EBANDS =     -2545.33248949
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62087464 eV

  energy without entropy =     -482.63829854  energy(sigma->0) =     -482.62668261


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.49: real time    5.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.58: real time    5.59

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) : 0.1201516E-03  (-0.9683343E-03)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5899878 magnetization 

 Broyden mixing:
  rms(total) = 0.12739E-01    rms(broyden)= 0.12723E-01
  rms(prec ) = 0.14616E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5368
  1.5368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.11669211
  -Hartree energ DENC   =    -10133.12155289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.36226974
  PAW double counting   =     28141.53037822   -28902.65721297
  entropy T*S    EENTRO =         0.01732275
  eigenvalues    EBANDS =     -2545.02446570
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62075449 eV

  energy without entropy =     -482.63807724  energy(sigma->0) =     -482.62652874


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.54: real time    5.55
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.62: real time    5.63

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) : 0.2390367E-03  (-0.1313366E-03)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5892971 magnetization 

 Broyden mixing:
  rms(total) = 0.44102E-02    rms(broyden)= 0.44036E-02
  rms(prec ) = 0.49500E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3793
  0.9219  1.8368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.11669211
  -Hartree energ DENC   =    -10133.28581015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.37286958
  PAW double counting   =     28146.13331852   -28907.27539338
  entropy T*S    EENTRO =         0.01727941
  eigenvalues    EBANDS =     -2544.85528580
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62051545 eV

  energy without entropy =     -482.63779486  energy(sigma->0) =     -482.62627526


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.90: real time    5.90
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.98: real time    5.99

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.4616483E-05  (-0.2515421E-04)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5893591 magnetization 

 Broyden mixing:
  rms(total) = 0.25923E-02    rms(broyden)= 0.25916E-02
  rms(prec ) = 0.28870E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3349
  2.0574  0.9737  0.9737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.11669211
  -Hartree energ DENC   =    -10133.27214179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.37196908
  PAW double counting   =     28147.52845216   -28908.67283780
  entropy T*S    EENTRO =         0.01729394
  eigenvalues    EBANDS =     -2544.86576203
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62052007 eV

  energy without entropy =     -482.63781401  energy(sigma->0) =     -482.62628472


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.75: real time    5.76
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.83: real time    5.84

 eigenvalue-minimisations  :  4824
 total energy-change (2. order) : 0.2899372E-05  (-0.3108459E-05)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5893866 magnetization 

 Broyden mixing:
  rms(total) = 0.10792E-02    rms(broyden)= 0.10788E-02
  rms(prec ) = 0.12105E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3848
  2.3148  1.2286  1.2286  0.7672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.11669211
  -Hartree energ DENC   =    -10133.26867392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.37181182
  PAW double counting   =     28148.51679225   -28909.65883437
  entropy T*S    EENTRO =         0.01730335
  eigenvalues    EBANDS =     -2544.87142267
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62051717 eV

  energy without entropy =     -482.63782052  energy(sigma->0) =     -482.62628496


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.83: real time    5.83
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.87: real time    5.88

 eigenvalue-minimisations  :  5112
 total energy-change (2. order) :-0.2179186E-06  (-0.6229885E-06)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5893866 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.11669211
  -Hartree energ DENC   =    -10133.27274142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.37206668
  PAW double counting   =     28149.10981767   -28910.25181967
  entropy T*S    EENTRO =         0.01730249
  eigenvalues    EBANDS =     -2544.86764951
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62051739 eV

  energy without entropy =     -482.63781988  energy(sigma->0) =     -482.62628489


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8647
   2-  1s   -505.8699
   3-  1s   -505.8673
   4-  1s   -505.8697
   5-  1s   -506.0004
   6-  1s   -506.0274
   7-  1s   -506.0267
   8-  1s   -506.0277
   9-  1s   -506.0361
  10-  1s   -506.0330
  11-  1s   -506.0315
  12-  1s   -506.0322
  13-  1s   -506.1470
  14-  1s   -506.1476
  15-  1s   -506.1470
  16-  1s   -506.1476
  17-  1s   -505.9791
  18-  1s   -505.9752
  19-  1s   -505.9721
  20-  1s   -505.9730
  21-  1s   -505.9193
  22-  1s   -505.9182
  23-  1s   -505.9151
  24-  1s   -505.9141
  25-  1s   -267.2280
  26-  1s   -267.2578
  27-  1s   -267.2558
  28-  1s   -267.2578
  29-  1s   -267.3772
  30-  1s   -267.3748
  31-  1s   -267.3743
  32-  1s   -267.3745
  33-  1s   -267.2787
  34-  1s   -267.2765
  35-  1s   -267.2733
  36-  1s   -267.2735
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3132
  70-  1s   -378.3145
  71-  1s   -378.3150
  72-  1s   -378.3145
  73-  1s   -376.6139
  74-  1s   -376.6139
  75-  1s   -376.6141
  76-  1s   -376.6141
  77-  1s  -9518.5505  2s  -1151.9942  2p   -997.6445  3s   -123.5786  3p    -77.7759
     
  78-  1s  -9518.5449  2s  -1151.9890  2p   -997.6392  3s   -123.5732  3p    -77.7706
     
  79-  1s  -9518.5381  2s  -1151.9822  2p   -997.6325  3s   -123.5667  3p    -77.7641
     
  80-  1s  -9518.5435  2s  -1151.9875  2p   -997.6378  3s   -123.5719  3p    -77.7693
     

 E-fermi :  -0.6841     XC(G=0):  -8.6682     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0721      2.00000
      2     -22.0280      2.00000
      3     -21.9438      2.00000
      4     -21.9409      2.00000
      5     -21.8828      2.00000
      6     -21.8685      2.00000
      7     -21.8357      2.00000
      8     -21.8238      2.00000
      9     -21.8138      2.00000
     10     -21.8007      2.00000
     11     -21.7872      2.00000
     12     -21.7690      2.00000
     13     -20.0420      2.00000
     14     -20.0346      2.00000
     15     -20.0319      2.00000
     16     -20.0312      2.00000
     17     -19.8470      2.00000
     18     -19.7965      2.00000
     19     -19.6597      2.00000
     20     -19.6551      2.00000
     21     -19.6039      2.00000
     22     -19.5850      2.00000
     23     -19.5567      2.00000
     24     -19.5432      2.00000
     25     -19.5202      2.00000
     26     -19.4790      2.00000
     27     -19.4682      2.00000
     28     -19.4664      2.00000
     29     -14.4694      2.00000
     30     -14.4684      2.00000
     31     -14.4617      2.00000
     32     -14.4609      2.00000
     33      -9.9375      2.00000
     34      -9.8833      2.00000
     35      -9.8633      2.00000
     36      -9.8056      2.00000
     37      -9.7393      2.00000
     38      -9.6703      2.00000
     39      -9.5959      2.00000
     40      -9.5911      2.00000
     41      -9.2686      2.00000
     42      -9.1501      2.00000
     43      -9.1287      2.00000
     44      -9.0383      2.00000
     45      -8.5988      2.00000
     46      -8.5971      2.00000
     47      -8.5916      2.00000
     48      -8.5706      2.00000
     49      -8.5232      2.00000
     50      -8.5225      2.00000
     51      -8.2618      2.00000
     52      -8.2454      2.00000
     53      -8.2321      2.00000
     54      -8.2248      2.00000
     55      -7.8156      2.00000
     56      -7.6462      2.00000
     57      -7.6288      2.00000
     58      -7.6098      2.00000
     59      -7.5389      2.00000
     60      -7.4440      2.00000
     61      -7.4310      2.00000
     62      -7.4209      2.00000
     63      -7.3525      2.00000
     64      -7.3366      2.00000
     65      -7.1529      2.00000
     66      -7.1374      2.00000
     67      -7.1295      2.00000
     68      -7.0495      2.00000
     69      -6.8065      2.00000
     70      -6.7707      2.00000
     71      -6.7401      2.00000
     72      -6.7293      2.00000
     73      -6.6538      2.00000
     74      -6.5500      2.00000
     75      -6.4872      2.00000
     76      -6.3985      2.00000
     77      -6.2669      2.00000
     78      -6.2086      2.00000
     79      -6.1118      2.00000
     80      -6.0849      2.00000
     81      -6.0555      2.00000
     82      -5.9099      2.00000
     83      -5.7592      2.00000
     84      -5.7175      2.00000
     85      -5.6821      2.00000
     86      -5.5993      2.00000
     87      -5.5769      2.00000
     88      -5.5565      2.00000
     89      -5.4980      2.00000
     90      -5.4516      2.00000
     91      -5.4207      2.00000
     92      -5.4048      2.00000
     93      -5.3031      2.00000
     94      -5.2343      2.00000
     95      -5.1441      2.00000
     96      -5.0667      2.00000
     97      -4.9870      2.00000
     98      -4.9600      2.00000
     99      -4.8251      2.00000
    100      -4.7705      2.00000
    101      -4.7557      2.00000
    102      -4.6342      2.00000
    103      -4.5864      2.00000
    104      -4.5706      2.00000
    105      -4.5191      2.00000
    106      -4.4832      2.00000
    107      -4.4405      2.00000
    108      -4.4202      2.00000
    109      -4.2616      2.00000
    110      -4.2441      2.00000
    111      -4.2041      2.00000
    112      -4.1360      2.00000
    113      -4.0998      2.00000
    114      -3.8966      2.00000
    115      -3.7730      2.00000
    116      -3.7682      2.00000
    117      -3.7469      2.00000
    118      -3.3500      2.00000
    119      -2.9813      2.00000
    120      -2.8436      2.00000
    121      -2.8097      2.00000
    122      -2.7223      2.00000
    123      -2.6724      2.00000
    124      -2.6614      2.00000
    125      -2.5908      2.00000
    126      -2.5055      2.00000
    127      -2.4772      2.00000
    128      -2.4448      2.00000
    129      -2.3613      2.00000
    130      -2.3134      2.00000
    131      -2.2925      2.00000
    132      -2.2895      2.00000
    133      -2.2034      2.00000
    134      -2.1688      2.00000
    135      -2.1080      2.00000
    136      -2.0876      2.00000
    137      -2.0766      2.00000
    138      -2.0564      2.00000
    139      -1.8708      2.00000
    140      -1.8647      2.00000
    141      -1.8269      2.00000
    142      -1.6529      2.00000
    143      -1.6414      2.00000
    144      -1.6299      2.00000
    145      -1.3527      2.00000
    146      -1.3067      2.00000
    147      -1.3059      2.00000
    148      -1.2428      2.00000
    149      -1.2414      2.00000
    150      -1.2141      2.00000
    151      -1.1645      2.00000
    152      -1.0572      2.00000
    153      -1.0269      2.00001
    154      -0.8163      2.06841
    155      -0.7478      1.87157
    156      -0.6978      1.22886
    157       3.5924      0.00000
    158       3.6320      0.00000
    159       3.6933      0.00000
    160       3.7658      0.00000
    161       3.7895      0.00000
    162       3.8899      0.00000
    163       4.0261      0.00000
    164       4.0753      0.00000
    165       4.1145      0.00000
    166       4.1293      0.00000
    167       4.2180      0.00000
    168       4.3965      0.00000
    169       4.6188      0.00000
    170       5.1037      0.00000
    171       5.7012      0.00000
    172       5.8612      0.00000
    173       6.0735      0.00000
    174       6.1387      0.00000
    175       6.3188      0.00000
    176       6.3982      0.00000
    177       6.5797      0.00000
    178       6.5965      0.00000
    179       6.7153      0.00000
    180       6.7668      0.00000
    181       6.8674      0.00000
    182       7.1123      0.00000
    183       7.1320      0.00000
    184       7.4125      0.00000
    185       7.4707      0.00000
    186       7.6090      0.00000
    187       7.7297      0.00000
    188       7.7437      0.00000
    189       7.8677      0.00000
    190       7.9206      0.00000
    191       8.0118      0.00000
    192       8.2314      0.00000
    193       8.2321      0.00000
    194       8.2645      0.00000
    195       8.3173      0.00000
    196       8.4375      0.00000
    197       8.5585      0.00000
    198       8.7089      0.00000
    199       8.7358      0.00000
    200       8.7640      0.00000
    201       8.9241      0.00000
    202       9.0860      0.00000
    203       9.2601      0.00000
    204       9.2757      0.00000
    205       9.2807      0.00000
    206       9.3791      0.00000
    207       9.4436      0.00000
    208       9.5960      0.00000
    209       9.7436      0.00000
    210       9.7464      0.00000
    211       9.7585      0.00000
    212       9.9047      0.00000
    213       9.9971      0.00000
    214      10.1737      0.00000
    215      10.1807      0.00000
    216      10.1930      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0458      2.00000
      2     -22.0067      2.00000
      3     -21.9847      2.00000
      4     -21.9620      2.00000
      5     -21.8712      2.00000
      6     -21.8551      2.00000
      7     -21.8380      2.00000
      8     -21.8326      2.00000
      9     -21.8128      2.00000
     10     -21.8029      2.00000
     11     -21.7864      2.00000
     12     -21.7734      2.00000
     13     -20.0391      2.00000
     14     -20.0343      2.00000
     15     -20.0337      2.00000
     16     -20.0319      2.00000
     17     -19.8050      2.00000
     18     -19.7617      2.00000
     19     -19.7141      2.00000
     20     -19.6920      2.00000
     21     -19.5826      2.00000
     22     -19.5644      2.00000
     23     -19.5512      2.00000
     24     -19.5426      2.00000
     25     -19.5186      2.00000
     26     -19.4949      2.00000
     27     -19.4782      2.00000
     28     -19.4721      2.00000
     29     -14.4674      2.00000
     30     -14.4663      2.00000
     31     -14.4636      2.00000
     32     -14.4626      2.00000
     33      -9.9214      2.00000
     34      -9.8914      2.00000
     35      -9.8383      2.00000
     36      -9.8098      2.00000
     37      -9.7173      2.00000
     38      -9.6557      2.00000
     39      -9.6411      2.00000
     40      -9.6174      2.00000
     41      -9.2377      2.00000
     42      -9.1789      2.00000
     43      -9.0563      2.00000
     44      -9.0233      2.00000
     45      -8.6125      2.00000
     46      -8.6029      2.00000
     47      -8.5881      2.00000
     48      -8.5780      2.00000
     49      -8.4783      2.00000
     50      -8.4179      2.00000
     51      -8.3003      2.00000
     52      -8.2592      2.00000
     53      -8.2436      2.00000
     54      -8.1910      2.00000
     55      -8.1116      2.00000
     56      -7.9658      2.00000
     57      -7.5925      2.00000
     58      -7.5282      2.00000
     59      -7.4522      2.00000
     60      -7.4208      2.00000
     61      -7.4186      2.00000
     62      -7.3923      2.00000
     63      -7.3875      2.00000
     64      -7.3553      2.00000
     65      -7.1431      2.00000
     66      -7.1301      2.00000
     67      -7.0801      2.00000
     68      -7.0581      2.00000
     69      -6.7843      2.00000
     70      -6.7308      2.00000
     71      -6.6850      2.00000
     72      -6.6367      2.00000
     73      -6.5898      2.00000
     74      -6.5636      2.00000
     75      -6.4233      2.00000
     76      -6.3964      2.00000
     77      -6.3075      2.00000
     78      -6.2480      2.00000
     79      -6.2140      2.00000
     80      -6.1397      2.00000
     81      -5.9846      2.00000
     82      -5.8515      2.00000
     83      -5.8442      2.00000
     84      -5.7283      2.00000
     85      -5.6916      2.00000
     86      -5.6166      2.00000
     87      -5.5839      2.00000
     88      -5.5580      2.00000
     89      -5.5111      2.00000
     90      -5.4941      2.00000
     91      -5.4322      2.00000
     92      -5.4190      2.00000
     93      -5.1959      2.00000
     94      -5.1625      2.00000
     95      -5.1494      2.00000
     96      -5.0755      2.00000
     97      -4.8656      2.00000
     98      -4.8119      2.00000
     99      -4.7865      2.00000
    100      -4.6910      2.00000
    101      -4.6804      2.00000
    102      -4.6281      2.00000
    103      -4.6247      2.00000
    104      -4.5696      2.00000
    105      -4.5665      2.00000
    106      -4.5127      2.00000
    107      -4.4957      2.00000
    108      -4.4385      2.00000
    109      -4.2517      2.00000
    110      -4.2298      2.00000
    111      -4.1597      2.00000
    112      -4.1443      2.00000
    113      -4.1041      2.00000
    114      -4.0459      2.00000
    115      -4.0247      2.00000
    116      -3.9788      2.00000
    117      -3.6303      2.00000
    118      -3.2884      2.00000
    119      -3.2706      2.00000
    120      -3.1066      2.00000
    121      -2.6447      2.00000
    122      -2.6418      2.00000
    123      -2.5926      2.00000
    124      -2.5400      2.00000
    125      -2.4777      2.00000
    126      -2.4319      2.00000
    127      -2.4006      2.00000
    128      -2.3965      2.00000
    129      -2.3097      2.00000
    130      -2.2710      2.00000
    131      -2.2420      2.00000
    132      -2.2008      2.00000
    133      -2.1928      2.00000
    134      -2.1646      2.00000
    135      -2.1452      2.00000
    136      -2.1198      2.00000
    137      -2.0775      2.00000
    138      -2.0133      2.00000
    139      -1.9759      2.00000
    140      -1.8597      2.00000
    141      -1.8551      2.00000
    142      -1.7261      2.00000
    143      -1.6654      2.00000
    144      -1.6584      2.00000
    145      -1.3652      2.00000
    146      -1.2943      2.00000
    147      -1.2855      2.00000
    148      -1.2713      2.00000
    149      -1.1884      2.00000
    150      -1.1799      2.00000
    151      -1.0917      2.00000
    152      -1.0399      2.00001
    153      -0.9924      2.00012
    154      -0.9065      2.00728
    155      -0.8508      2.04010
    156      -0.8225      2.06473
    157       3.6038      0.00000
    158       3.6756      0.00000
    159       3.7490      0.00000
    160       3.8176      0.00000
    161       3.8530      0.00000
    162       3.8731      0.00000
    163       3.9537      0.00000
    164       3.9878      0.00000
    165       4.0945      0.00000
    166       4.1575      0.00000
    167       4.2229      0.00000
    168       4.3380      0.00000
    169       4.8229      0.00000
    170       5.2862      0.00000
    171       5.2943      0.00000
    172       5.6493      0.00000
    173       6.0293      0.00000
    174       6.0918      0.00000
    175       6.2618      0.00000
    176       6.3013      0.00000
    177       6.5863      0.00000
    178       6.6036      0.00000
    179       6.7460      0.00000
    180       6.8541      0.00000
    181       6.9319      0.00000
    182       7.0518      0.00000
    183       7.1398      0.00000
    184       7.2961      0.00000
    185       7.4441      0.00000
    186       7.5848      0.00000
    187       7.6260      0.00000
    188       7.8727      0.00000
    189       7.9658      0.00000
    190       7.9952      0.00000
    191       8.1632      0.00000
    192       8.1979      0.00000
    193       8.3445      0.00000
    194       8.4219      0.00000
    195       8.4653      0.00000
    196       8.5280      0.00000
    197       8.6289      0.00000
    198       8.7011      0.00000
    199       8.7913      0.00000
    200       8.9020      0.00000
    201       9.0018      0.00000
    202       9.1241      0.00000
    203       9.1621      0.00000
    204       9.2233      0.00000
    205       9.2458      0.00000
    206       9.2981      0.00000
    207       9.3239      0.00000
    208       9.5386      0.00000
    209       9.6532      0.00000
    210       9.7185      0.00000
    211       9.9641      0.00000
    212      10.0209      0.00000
    213      10.0672      0.00000
    214      10.0999      0.00000
    215      10.1436      0.00000
    216      10.1590      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0408      2.00000
      2     -22.0128      2.00000
      3     -21.9342      2.00000
      4     -21.9320      2.00000
      5     -21.9137      2.00000
      6     -21.8964      2.00000
      7     -21.8320      2.00000
      8     -21.8251      2.00000
      9     -21.8146      2.00000
     10     -21.8057      2.00000
     11     -21.7930      2.00000
     12     -21.7755      2.00000
     13     -20.0368      2.00000
     14     -20.0331      2.00000
     15     -20.0322      2.00000
     16     -20.0318      2.00000
     17     -19.8143      2.00000
     18     -19.7790      2.00000
     19     -19.6582      2.00000
     20     -19.6472      2.00000
     21     -19.6414      2.00000
     22     -19.6350      2.00000
     23     -19.5358      2.00000
     24     -19.5310      2.00000
     25     -19.5033      2.00000
     26     -19.4864      2.00000
     27     -19.4761      2.00000
     28     -19.4716      2.00000
     29     -14.4671      2.00000
     30     -14.4666      2.00000
     31     -14.4632      2.00000
     32     -14.4627      2.00000
     33      -9.8456      2.00000
     34      -9.7951      2.00000
     35      -9.7737      2.00000
     36      -9.7064      2.00000
     37      -9.6717      2.00000
     38      -9.6371      2.00000
     39      -9.5738      2.00000
     40      -9.5256      2.00000
     41      -9.4197      2.00000
     42      -9.2920      2.00000
     43      -9.2426      2.00000
     44      -9.2016      2.00000
     45      -8.7076      2.00000
     46      -8.6964      2.00000
     47      -8.5781      2.00000
     48      -8.5746      2.00000
     49      -8.4450      2.00000
     50      -8.4299      2.00000
     51      -8.2643      2.00000
     52      -8.2588      2.00000
     53      -8.2122      2.00000
     54      -8.1842      2.00000
     55      -8.0546      2.00000
     56      -7.9393      2.00000
     57      -7.5547      2.00000
     58      -7.5192      2.00000
     59      -7.4899      2.00000
     60      -7.4633      2.00000
     61      -7.4233      2.00000
     62      -7.3800      2.00000
     63      -7.3592      2.00000
     64      -7.3430      2.00000
     65      -7.1020      2.00000
     66      -7.0998      2.00000
     67      -7.0740      2.00000
     68      -7.0383      2.00000
     69      -6.7318      2.00000
     70      -6.6757      2.00000
     71      -6.6712      2.00000
     72      -6.6221      2.00000
     73      -6.5959      2.00000
     74      -6.5843      2.00000
     75      -6.4899      2.00000
     76      -6.4882      2.00000
     77      -6.3062      2.00000
     78      -6.3013      2.00000
     79      -6.2270      2.00000
     80      -6.2198      2.00000
     81      -6.0034      2.00000
     82      -5.9228      2.00000
     83      -5.7804      2.00000
     84      -5.7525      2.00000
     85      -5.6548      2.00000
     86      -5.5956      2.00000
     87      -5.5806      2.00000
     88      -5.5485      2.00000
     89      -5.5142      2.00000
     90      -5.4618      2.00000
     91      -5.4161      2.00000
     92      -5.3753      2.00000
     93      -5.2132      2.00000
     94      -5.1973      2.00000
     95      -5.1003      2.00000
     96      -5.0978      2.00000
     97      -4.8529      2.00000
     98      -4.8305      2.00000
     99      -4.7722      2.00000
    100      -4.7237      2.00000
    101      -4.6777      2.00000
    102      -4.6634      2.00000
    103      -4.6146      2.00000
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    105      -4.5487      2.00000
    106      -4.5132      2.00000
    107      -4.4865      2.00000
    108      -4.4499      2.00000
    109      -4.2624      2.00000
    110      -4.2414      2.00000
    111      -4.2074      2.00000
    112      -4.2029      2.00000
    113      -4.1604      2.00000
    114      -4.0606      2.00000
    115      -4.0589      2.00000
    116      -4.0028      2.00000
    117      -3.4914      2.00000
    118      -3.2128      2.00000
    119      -3.0640      2.00000
    120      -2.9921      2.00000
    121      -2.6189      2.00000
    122      -2.6131      2.00000
    123      -2.5433      2.00000
    124      -2.5342      2.00000
    125      -2.4470      2.00000
    126      -2.4234      2.00000
    127      -2.4091      2.00000
    128      -2.3033      2.00000
    129      -2.3025      2.00000
    130      -2.2641      2.00000
    131      -2.2498      2.00000
    132      -2.1938      2.00000
    133      -2.1847      2.00000
    134      -2.1631      2.00000
    135      -2.1167      2.00000
    136      -2.1053      2.00000
    137      -2.0179      2.00000
    138      -2.0169      2.00000
    139      -1.9455      2.00000
    140      -1.9214      2.00000
    141      -1.8361      2.00000
    142      -1.8173      2.00000
    143      -1.7746      2.00000
    144      -1.7214      2.00000
    145      -1.4769      2.00000
    146      -1.4474      2.00000
    147      -1.2749      2.00000
    148      -1.2676      2.00000
    149      -1.1786      2.00000
    150      -1.1448      2.00000
    151      -1.0650      2.00000
    152      -1.0288      2.00001
    153      -1.0070      2.00005
    154      -0.8858      2.01515
    155      -0.8642      2.02885
    156      -0.8233      2.06414
    157       3.5484      0.00000
    158       3.5739      0.00000
    159       3.7232      0.00000
    160       3.7657      0.00000
    161       3.8085      0.00000
    162       3.8604      0.00000
    163       3.9230      0.00000
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    165       4.1977      0.00000
    166       4.2115      0.00000
    167       4.2984      0.00000
    168       4.3703      0.00000
    169       4.9102      0.00000
    170       5.3487      0.00000
    171       5.5837      0.00000
    172       5.7685      0.00000
    173       6.0287      0.00000
    174       6.1437      0.00000
    175       6.1564      0.00000
    176       6.3164      0.00000
    177       6.3349      0.00000
    178       6.4103      0.00000
    179       6.5726      0.00000
    180       6.7094      0.00000
    181       6.9489      0.00000
    182       6.9763      0.00000
    183       7.1236      0.00000
    184       7.1980      0.00000
    185       7.6633      0.00000
    186       7.6807      0.00000
    187       7.8113      0.00000
    188       7.9210      0.00000
    189       7.9332      0.00000
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    192       8.1278      0.00000
    193       8.2220      0.00000
    194       8.2397      0.00000
    195       8.3938      0.00000
    196       8.5062      0.00000
    197       8.5413      0.00000
    198       8.6670      0.00000
    199       8.8127      0.00000
    200       8.8972      0.00000
    201       8.9008      0.00000
    202       9.0839      0.00000
    203       9.1817      0.00000
    204       9.2046      0.00000
    205       9.2537      0.00000
    206       9.4717      0.00000
    207       9.5551      0.00000
    208       9.6829      0.00000
    209       9.7506      0.00000
    210       9.8043      0.00000
    211       9.8843      0.00000
    212       9.9223      0.00000
    213       9.9907      0.00000
    214      10.0892      0.00000
    215      10.1256      0.00000
    216      10.2170      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0186      2.00000
      2     -21.9944      2.00000
      3     -21.9687      2.00000
      4     -21.9537      2.00000
      5     -21.8933      2.00000
      6     -21.8780      2.00000
      7     -21.8435      2.00000
      8     -21.8411      2.00000
      9     -21.8160      2.00000
     10     -21.8071      2.00000
     11     -21.7894      2.00000
     12     -21.7769      2.00000
     13     -20.0355      2.00000
     14     -20.0335      2.00000
     15     -20.0324      2.00000
     16     -20.0318      2.00000
     17     -19.7793      2.00000
     18     -19.7499      2.00000
     19     -19.7020      2.00000
     20     -19.6837      2.00000
     21     -19.6087      2.00000
     22     -19.6027      2.00000
     23     -19.5488      2.00000
     24     -19.5466      2.00000
     25     -19.5107      2.00000
     26     -19.5051      2.00000
     27     -19.4743      2.00000
     28     -19.4639      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8359      2.00000
     34      -9.8058      2.00000
     35      -9.7560      2.00000
     36      -9.7154      2.00000
     37      -9.6370      2.00000
     38      -9.6245      2.00000
     39      -9.5853      2.00000
     40      -9.5576      2.00000
     41      -9.3819      2.00000
     42      -9.2974      2.00000
     43      -9.2651      2.00000
     44      -9.2180      2.00000
     45      -8.7190      2.00000
     46      -8.7051      2.00000
     47      -8.5851      2.00000
     48      -8.5752      2.00000
     49      -8.4119      2.00000
     50      -8.3603      2.00000
     51      -8.3031      2.00000
     52      -8.2771      2.00000
     53      -8.2114      2.00000
     54      -8.1352      2.00000
     55      -8.1139      2.00000
     56      -7.9885      2.00000
     57      -7.5391      2.00000
     58      -7.5210      2.00000
     59      -7.4936      2.00000
     60      -7.4703      2.00000
     61      -7.3991      2.00000
     62      -7.3768      2.00000
     63      -7.3640      2.00000
     64      -7.3450      2.00000
     65      -7.0982      2.00000
     66      -7.0914      2.00000
     67      -7.0761      2.00000
     68      -7.0479      2.00000
     69      -6.7529      2.00000
     70      -6.6893      2.00000
     71      -6.6785      2.00000
     72      -6.6452      2.00000
     73      -6.5748      2.00000
     74      -6.5547      2.00000
     75      -6.4775      2.00000
     76      -6.4307      2.00000
     77      -6.3256      2.00000
     78      -6.3097      2.00000
     79      -6.2457      2.00000
     80      -6.2027      2.00000
     81      -5.9893      2.00000
     82      -5.9288      2.00000
     83      -5.8136      2.00000
     84      -5.7792      2.00000
     85      -5.6436      2.00000
     86      -5.6093      2.00000
     87      -5.5767      2.00000
     88      -5.5418      2.00000
     89      -5.5043      2.00000
     90      -5.4882      2.00000
     91      -5.4197      2.00000
     92      -5.3686      2.00000
     93      -5.2246      2.00000
     94      -5.1646      2.00000
     95      -5.1195      2.00000
     96      -5.1053      2.00000
     97      -4.8891      2.00000
     98      -4.8311      2.00000
     99      -4.7759      2.00000
    100      -4.7397      2.00000
    101      -4.6973      2.00000
    102      -4.6703      2.00000
    103      -4.6268      2.00000
    104      -4.6136      2.00000
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    106      -4.5146      2.00000
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    110      -4.2484      2.00000
    111      -4.2418      2.00000
    112      -4.2170      2.00000
    113      -4.1167      2.00000
    114      -4.0408      2.00000
    115      -4.0120      2.00000
    116      -3.8824      2.00000
    117      -3.3346      2.00000
    118      -3.1306      2.00000
    119      -2.9356      2.00000
    120      -2.8809      2.00000
    121      -2.8044      2.00000
    122      -2.7641      2.00000
    123      -2.6225      2.00000
    124      -2.5364      2.00000
    125      -2.4783      2.00000
    126      -2.4238      2.00000
    127      -2.3667      2.00000
    128      -2.3344      2.00000
    129      -2.2973      2.00000
    130      -2.2733      2.00000
    131      -2.2436      2.00000
    132      -2.2129      2.00000
    133      -2.1748      2.00000
    134      -2.1131      2.00000
    135      -2.0776      2.00000
    136      -2.0485      2.00000
    137      -2.0136      2.00000
    138      -1.9918      2.00000
    139      -1.9608      2.00000
    140      -1.9268      2.00000
    141      -1.8603      2.00000
    142      -1.8004      2.00000
    143      -1.7552      2.00000
    144      -1.7392      2.00000
    145      -1.4831      2.00000
    146      -1.4484      2.00000
    147      -1.3481      2.00000
    148      -1.2886      2.00000
    149      -1.2335      2.00000
    150      -1.1694      2.00000
    151      -1.1349      2.00000
    152      -1.1050      2.00000
    153      -0.9548      2.00088
    154      -0.8925      2.01211
    155      -0.8315      2.05762
    156      -0.7748      2.02518
    157       3.5979      0.00000
    158       3.6421      0.00000
    159       3.7015      0.00000
    160       3.7667      0.00000
    161       3.8298      0.00000
    162       3.8761      0.00000
    163       3.9068      0.00000
    164       3.9494      0.00000
    165       4.1308      0.00000
    166       4.2208      0.00000
    167       4.2713      0.00000
    168       4.3321      0.00000
    169       5.0674      0.00000
    170       5.4359      0.00000
    171       5.5022      0.00000
    172       5.7123      0.00000
    173       5.8475      0.00000
    174       5.9905      0.00000
    175       6.0467      0.00000
    176       6.1654      0.00000
    177       6.3442      0.00000
    178       6.3952      0.00000
    179       6.4608      0.00000
    180       6.6032      0.00000
    181       7.0571      0.00000
    182       7.1067      0.00000
    183       7.2683      0.00000
    184       7.3400      0.00000
    185       7.6649      0.00000
    186       7.7637      0.00000
    187       7.8531      0.00000
    188       7.9518      0.00000
    189       8.0365      0.00000
    190       8.0692      0.00000
    191       8.1417      0.00000
    192       8.2214      0.00000
    193       8.3412      0.00000
    194       8.3694      0.00000
    195       8.4288      0.00000
    196       8.4789      0.00000
    197       8.6125      0.00000
    198       8.6645      0.00000
    199       8.8262      0.00000
    200       8.9439      0.00000
    201       9.0512      0.00000
    202       9.1134      0.00000
    203       9.1676      0.00000
    204       9.2750      0.00000
    205       9.3051      0.00000
    206       9.4116      0.00000
    207       9.5100      0.00000
    208       9.5717      0.00000
    209       9.6622      0.00000
    210       9.7481      0.00000
    211       9.8149      0.00000
    212       9.8985      0.00000
    213       9.9868      0.00000
    214      10.0345      0.00000
    215      10.1093      0.00000
    216      10.1513      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0457      2.00000
      2     -22.0068      2.00000
      3     -21.9848      2.00000
      4     -21.9618      2.00000
      5     -21.8708      2.00000
      6     -21.8559      2.00000
      7     -21.8388      2.00000
      8     -21.8308      2.00000
      9     -21.8130      2.00000
     10     -21.8038      2.00000
     11     -21.7859      2.00000
     12     -21.7734      2.00000
     13     -20.0390      2.00000
     14     -20.0344      2.00000
     15     -20.0337      2.00000
     16     -20.0319      2.00000
     17     -19.8051      2.00000
     18     -19.7616      2.00000
     19     -19.7140      2.00000
     20     -19.6921      2.00000
     21     -19.5826      2.00000
     22     -19.5643      2.00000
     23     -19.5513      2.00000
     24     -19.5428      2.00000
     25     -19.5186      2.00000
     26     -19.4947      2.00000
     27     -19.4784      2.00000
     28     -19.4720      2.00000
     29     -14.4674      2.00000
     30     -14.4663      2.00000
     31     -14.4636      2.00000
     32     -14.4626      2.00000
     33      -9.9213      2.00000
     34      -9.8916      2.00000
     35      -9.8381      2.00000
     36      -9.8100      2.00000
     37      -9.7169      2.00000
     38      -9.6562      2.00000
     39      -9.6411      2.00000
     40      -9.6172      2.00000
     41      -9.2373      2.00000
     42      -9.1797      2.00000
     43      -9.0556      2.00000
     44      -9.0237      2.00000
     45      -8.6124      2.00000
     46      -8.6029      2.00000
     47      -8.5883      2.00000
     48      -8.5779      2.00000
     49      -8.4782      2.00000
     50      -8.4182      2.00000
     51      -8.3004      2.00000
     52      -8.2589      2.00000
     53      -8.2434      2.00000
     54      -8.1911      2.00000
     55      -8.1118      2.00000
     56      -7.9657      2.00000
     57      -7.5926      2.00000
     58      -7.5280      2.00000
     59      -7.4524      2.00000
     60      -7.4199      2.00000
     61      -7.4188      2.00000
     62      -7.3918      2.00000
     63      -7.3882      2.00000
     64      -7.3555      2.00000
     65      -7.1431      2.00000
     66      -7.1302      2.00000
     67      -7.0803      2.00000
     68      -7.0578      2.00000
     69      -6.7844      2.00000
     70      -6.7309      2.00000
     71      -6.6846      2.00000
     72      -6.6371      2.00000
     73      -6.5894      2.00000
     74      -6.5641      2.00000
     75      -6.4230      2.00000
     76      -6.3972      2.00000
     77      -6.3068      2.00000
     78      -6.2477      2.00000
     79      -6.2139      2.00000
     80      -6.1405      2.00000
     81      -5.9851      2.00000
     82      -5.8508      2.00000
     83      -5.8436      2.00000
     84      -5.7288      2.00000
     85      -5.6918      2.00000
     86      -5.6165      2.00000
     87      -5.5838      2.00000
     88      -5.5584      2.00000
     89      -5.5114      2.00000
     90      -5.4933      2.00000
     91      -5.4322      2.00000
     92      -5.4196      2.00000
     93      -5.1964      2.00000
     94      -5.1619      2.00000
     95      -5.1491      2.00000
     96      -5.0757      2.00000
     97      -4.8658      2.00000
     98      -4.8118      2.00000
     99      -4.7864      2.00000
    100      -4.6913      2.00000
    101      -4.6805      2.00000
    102      -4.6274      2.00000
    103      -4.6251      2.00000
    104      -4.5695      2.00000
    105      -4.5664      2.00000
    106      -4.5130      2.00000
    107      -4.4957      2.00000
    108      -4.4384      2.00000
    109      -4.2516      2.00000
    110      -4.2299      2.00000
    111      -4.1600      2.00000
    112      -4.1441      2.00000
    113      -4.1041      2.00000
    114      -4.0457      2.00000
    115      -4.0247      2.00000
    116      -3.9788      2.00000
    117      -3.6299      2.00000
    118      -3.2887      2.00000
    119      -3.2709      2.00000
    120      -3.1065      2.00000
    121      -2.6448      2.00000
    122      -2.6417      2.00000
    123      -2.5927      2.00000
    124      -2.5393      2.00000
    125      -2.4785      2.00000
    126      -2.4316      2.00000
    127      -2.4002      2.00000
    128      -2.3965      2.00000
    129      -2.3101      2.00000
    130      -2.2705      2.00000
    131      -2.2419      2.00000
    132      -2.2013      2.00000
    133      -2.1939      2.00000
    134      -2.1642      2.00000
    135      -2.1445      2.00000
    136      -2.1198      2.00000
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    138      -2.0143      2.00000
    139      -1.9759      2.00000
    140      -1.8604      2.00000
    141      -1.8544      2.00000
    142      -1.7251      2.00000
    143      -1.6659      2.00000
    144      -1.6590      2.00000
    145      -1.3647      2.00000
    146      -1.2940      2.00000
    147      -1.2861      2.00000
    148      -1.2707      2.00000
    149      -1.1889      2.00000
    150      -1.1799      2.00000
    151      -1.0920      2.00000
    152      -1.0402      2.00001
    153      -0.9920      2.00012
    154      -0.9063      2.00734
    155      -0.8510      2.03991
    156      -0.8224      2.06476
    157       3.6041      0.00000
    158       3.6756      0.00000
    159       3.7478      0.00000
    160       3.8173      0.00000
    161       3.8543      0.00000
    162       3.8732      0.00000
    163       3.9531      0.00000
    164       3.9890      0.00000
    165       4.0935      0.00000
    166       4.1572      0.00000
    167       4.2234      0.00000
    168       4.3381      0.00000
    169       4.8230      0.00000
    170       5.2865      0.00000
    171       5.2942      0.00000
    172       5.6486      0.00000
    173       6.0291      0.00000
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    179       6.7456      0.00000
    180       6.8540      0.00000
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    182       7.0522      0.00000
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    184       7.2961      0.00000
    185       7.4431      0.00000
    186       7.5844      0.00000
    187       7.6277      0.00000
    188       7.8733      0.00000
    189       7.9651      0.00000
    190       7.9948      0.00000
    191       8.1630      0.00000
    192       8.1973      0.00000
    193       8.3450      0.00000
    194       8.4219      0.00000
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    198       8.7008      0.00000
    199       8.7916      0.00000
    200       8.9024      0.00000
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    206       9.2976      0.00000
    207       9.3235      0.00000
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    209       9.6532      0.00000
    210       9.7182      0.00000
    211       9.9643      0.00000
    212      10.0214      0.00000
    213      10.0670      0.00000
    214      10.0991      0.00000
    215      10.1429      0.00000
    216      10.1601      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0192      2.00000
      2     -21.9952      2.00000
      3     -21.9666      2.00000
      4     -21.9534      2.00000
      5     -21.8946      2.00000
      6     -21.8768      2.00000
      7     -21.8507      2.00000
      8     -21.8360      2.00000
      9     -21.8163      2.00000
     10     -21.8048      2.00000
     11     -21.7902      2.00000
     12     -21.7772      2.00000
     13     -20.0355      2.00000
     14     -20.0335      2.00000
     15     -20.0324      2.00000
     16     -20.0318      2.00000
     17     -19.7795      2.00000
     18     -19.7505      2.00000
     19     -19.7005      2.00000
     20     -19.6836      2.00000
     21     -19.6096      2.00000
     22     -19.6023      2.00000
     23     -19.5512      2.00000
     24     -19.5458      2.00000
     25     -19.5129      2.00000
     26     -19.5014      2.00000
     27     -19.4711      2.00000
     28     -19.4674      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4635      2.00000
     33      -9.8357      2.00000
     34      -9.8062      2.00000
     35      -9.7555      2.00000
     36      -9.7158      2.00000
     37      -9.6354      2.00000
     38      -9.6258      2.00000
     39      -9.5856      2.00000
     40      -9.5578      2.00000
     41      -9.3818      2.00000
     42      -9.2962      2.00000
     43      -9.2662      2.00000
     44      -9.2180      2.00000
     45      -8.7170      2.00000
     46      -8.7073      2.00000
     47      -8.5836      2.00000
     48      -8.5769      2.00000
     49      -8.4118      2.00000
     50      -8.3604      2.00000
     51      -8.3029      2.00000
     52      -8.2773      2.00000
     53      -8.2116      2.00000
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     55      -8.1135      2.00000
     56      -7.9874      2.00000
     57      -7.5404      2.00000
     58      -7.5202      2.00000
     59      -7.4937      2.00000
     60      -7.4710      2.00000
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     62      -7.3761      2.00000
     63      -7.3634      2.00000
     64      -7.3455      2.00000
     65      -7.0980      2.00000
     66      -7.0909      2.00000
     67      -7.0772      2.00000
     68      -7.0475      2.00000
     69      -6.7531      2.00000
     70      -6.6885      2.00000
     71      -6.6780      2.00000
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     74      -6.5552      2.00000
     75      -6.4779      2.00000
     76      -6.4305      2.00000
     77      -6.3229      2.00000
     78      -6.3091      2.00000
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     80      -6.2040      2.00000
     81      -5.9906      2.00000
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     84      -5.7804      2.00000
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    116      -3.8824      2.00000
    117      -3.3348      2.00000
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    120      -2.8805      2.00000
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    128      -2.3339      2.00000
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    131      -2.2436      2.00000
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    134      -2.1134      2.00000
    135      -2.0791      2.00000
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    138      -1.9900      2.00000
    139      -1.9615      2.00000
    140      -1.9289      2.00000
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    142      -1.8000      2.00000
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    144      -1.7382      2.00000
    145      -1.4822      2.00000
    146      -1.4485      2.00000
    147      -1.3481      2.00000
    148      -1.2894      2.00000
    149      -1.2332      2.00000
    150      -1.1686      2.00000
    151      -1.1343      2.00000
    152      -1.1054      2.00000
    153      -0.9562      2.00082
    154      -0.8916      2.01249
    155      -0.8307      2.05831
    156      -0.7757      2.02791
    157       3.5953      0.00000
    158       3.6428      0.00000
    159       3.7061      0.00000
    160       3.7663      0.00000
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    165       4.1334      0.00000
    166       4.2182      0.00000
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    168       4.3345      0.00000
    169       5.0679      0.00000
    170       5.4347      0.00000
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    172       5.7120      0.00000
    173       5.8465      0.00000
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    175       6.0460      0.00000
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    177       6.3439      0.00000
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    180       6.6033      0.00000
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    213       9.9858      0.00000
    214      10.0344      0.00000
    215      10.1087      0.00000
    216      10.1533      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0408      2.00000
      2     -22.0129      2.00000
      3     -21.9342      2.00000
      4     -21.9322      2.00000
      5     -21.9124      2.00000
      6     -21.8970      2.00000
      7     -21.8345      2.00000
      8     -21.8252      2.00000
      9     -21.8149      2.00000
     10     -21.8024      2.00000
     11     -21.7922      2.00000
     12     -21.7771      2.00000
     13     -20.0368      2.00000
     14     -20.0330      2.00000
     15     -20.0322      2.00000
     16     -20.0319      2.00000
     17     -19.8142      2.00000
     18     -19.7792      2.00000
     19     -19.6578      2.00000
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     21     -19.6415      2.00000
     22     -19.6351      2.00000
     23     -19.5354      2.00000
     24     -19.5314      2.00000
     25     -19.5032      2.00000
     26     -19.4863      2.00000
     27     -19.4760      2.00000
     28     -19.4717      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4632      2.00000
     32     -14.4627      2.00000
     33      -9.8455      2.00000
     34      -9.7952      2.00000
     35      -9.7738      2.00000
     36      -9.7064      2.00000
     37      -9.6718      2.00000
     38      -9.6370      2.00000
     39      -9.5729      2.00000
     40      -9.5258      2.00000
     41      -9.4210      2.00000
     42      -9.2908      2.00000
     43      -9.2420      2.00000
     44      -9.2025      2.00000
     45      -8.7074      2.00000
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     48      -8.5744      2.00000
     49      -8.4453      2.00000
     50      -8.4296      2.00000
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     63      -7.3597      2.00000
     64      -7.3427      2.00000
     65      -7.1022      2.00000
     66      -7.0999      2.00000
     67      -7.0733      2.00000
     68      -7.0386      2.00000
     69      -6.7316      2.00000
     70      -6.6756      2.00000
     71      -6.6714      2.00000
     72      -6.6225      2.00000
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     74      -6.5843      2.00000
     75      -6.4898      2.00000
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     77      -6.3061      2.00000
     78      -6.3020      2.00000
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     87      -5.5811      2.00000
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     89      -5.5134      2.00000
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     93      -5.2130      2.00000
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     95      -5.1008      2.00000
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    153      -1.0066      2.00005
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    157       3.5493      0.00000
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    213       9.9910      0.00000
    214      10.0912      0.00000
    215      10.1242      0.00000
    216      10.2162      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0192      2.00000
      2     -21.9953      2.00000
      3     -21.9665      2.00000
      4     -21.9534      2.00000
      5     -21.8934      2.00000
      6     -21.8783      2.00000
      7     -21.8468      2.00000
      8     -21.8412      2.00000
      9     -21.8171      2.00000
     10     -21.8019      2.00000
     11     -21.7885      2.00000
     12     -21.7793      2.00000
     13     -20.0356      2.00000
     14     -20.0334      2.00000
     15     -20.0324      2.00000
     16     -20.0318      2.00000
     17     -19.7794      2.00000
     18     -19.7506      2.00000
     19     -19.7004      2.00000
     20     -19.6837      2.00000
     21     -19.6096      2.00000
     22     -19.6024      2.00000
     23     -19.5510      2.00000
     24     -19.5461      2.00000
     25     -19.5126      2.00000
     26     -19.5014      2.00000
     27     -19.4709      2.00000
     28     -19.4676      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8357      2.00000
     34      -9.8061      2.00000
     35      -9.7558      2.00000
     36      -9.7153      2.00000
     37      -9.6367      2.00000
     38      -9.6258      2.00000
     39      -9.5843      2.00000
     40      -9.5574      2.00000
     41      -9.3837      2.00000
     42      -9.2951      2.00000
     43      -9.2648      2.00000
     44      -9.2193      2.00000
     45      -8.7169      2.00000
     46      -8.7074      2.00000
     47      -8.5835      2.00000
     48      -8.5769      2.00000
     49      -8.4121      2.00000
     50      -8.3601      2.00000
     51      -8.3028      2.00000
     52      -8.2774      2.00000
     53      -8.2111      2.00000
     54      -8.1359      2.00000
     55      -8.1135      2.00000
     56      -7.9873      2.00000
     57      -7.5404      2.00000
     58      -7.5200      2.00000
     59      -7.4937      2.00000
     60      -7.4711      2.00000
     61      -7.3997      2.00000
     62      -7.3762      2.00000
     63      -7.3638      2.00000
     64      -7.3451      2.00000
     65      -7.0985      2.00000
     66      -7.0908      2.00000
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     69      -6.7530      2.00000
     70      -6.6885      2.00000
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     75      -6.4778      2.00000
     76      -6.4303      2.00000
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     78      -6.3096      2.00000
     79      -6.2467      2.00000
     80      -6.2034      2.00000
     81      -5.9915      2.00000
     82      -5.9273      2.00000
     83      -5.8117      2.00000
     84      -5.7806      2.00000
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     86      -5.6103      2.00000
     87      -5.5757      2.00000
     88      -5.5415      2.00000
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     90      -5.4886      2.00000
     91      -5.4188      2.00000
     92      -5.3670      2.00000
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     95      -5.1206      2.00000
     96      -5.1053      2.00000
     97      -4.8881      2.00000
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    199       8.8267      0.00000
    200       8.9430      0.00000
    201       9.0513      0.00000
    202       9.1142      0.00000
    203       9.1681      0.00000
    204       9.2753      0.00000
    205       9.3033      0.00000
    206       9.4121      0.00000
    207       9.5103      0.00000
    208       9.5715      0.00000
    209       9.6620      0.00000
    210       9.7454      0.00000
    211       9.8151      0.00000
    212       9.9019      0.00000
    213       9.9882      0.00000
    214      10.0328      0.00000
    215      10.1088      0.00000
    216      10.1504      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0185      2.00000
      2     -21.9946      2.00000
      3     -21.9689      2.00000
      4     -21.9535      2.00000
      5     -21.8930      2.00000
      6     -21.8769      2.00000
      7     -21.8494      2.00000
      8     -21.8375      2.00000
      9     -21.8171      2.00000
     10     -21.8044      2.00000
     11     -21.7893      2.00000
     12     -21.7778      2.00000
     13     -20.0355      2.00000
     14     -20.0335      2.00000
     15     -20.0324      2.00000
     16     -20.0318      2.00000
     17     -19.7792      2.00000
     18     -19.7500      2.00000
     19     -19.7020      2.00000
     20     -19.6837      2.00000
     21     -19.6088      2.00000
     22     -19.6026      2.00000
     23     -19.5496      2.00000
     24     -19.5459      2.00000
     25     -19.5109      2.00000
     26     -19.5047      2.00000
     27     -19.4744      2.00000
     28     -19.4639      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8359      2.00000
     34      -9.8059      2.00000
     35      -9.7558      2.00000
     36      -9.7158      2.00000
     37      -9.6361      2.00000
     38      -9.6258      2.00000
     39      -9.5835      2.00000
     40      -9.5581      2.00000
     41      -9.3837      2.00000
     42      -9.2972      2.00000
     43      -9.2626      2.00000
     44      -9.2196      2.00000
     45      -8.7189      2.00000
     46      -8.7053      2.00000
     47      -8.5852      2.00000
     48      -8.5750      2.00000
     49      -8.4117      2.00000
     50      -8.3606      2.00000
     51      -8.3027      2.00000
     52      -8.2774      2.00000
     53      -8.2103      2.00000
     54      -8.1365      2.00000
     55      -8.1140      2.00000
     56      -7.9882      2.00000
     57      -7.5391      2.00000
     58      -7.5199      2.00000
     59      -7.4941      2.00000
     60      -7.4709      2.00000
     61      -7.3988      2.00000
     62      -7.3770      2.00000
     63      -7.3638      2.00000
     64      -7.3454      2.00000
     65      -7.0982      2.00000
     66      -7.0913      2.00000
     67      -7.0764      2.00000
     68      -7.0477      2.00000
     69      -6.7528      2.00000
     70      -6.6896      2.00000
     71      -6.6784      2.00000
     72      -6.6450      2.00000
     73      -6.5746      2.00000
     74      -6.5550      2.00000
     75      -6.4782      2.00000
     76      -6.4306      2.00000
     77      -6.3231      2.00000
     78      -6.3117      2.00000
     79      -6.2462      2.00000
     80      -6.2022      2.00000
     81      -5.9898      2.00000
     82      -5.9285      2.00000
     83      -5.8137      2.00000
     84      -5.7791      2.00000
     85      -5.6425      2.00000
     86      -5.6108      2.00000
     87      -5.5748      2.00000
     88      -5.5409      2.00000
     89      -5.5081      2.00000
     90      -5.4878      2.00000
     91      -5.4193      2.00000
     92      -5.3673      2.00000
     93      -5.2242      2.00000
     94      -5.1652      2.00000
     95      -5.1195      2.00000
     96      -5.1058      2.00000
     97      -4.8894      2.00000
     98      -4.8298      2.00000
     99      -4.7771      2.00000
    100      -4.7404      2.00000
    101      -4.6965      2.00000
    102      -4.6698      2.00000
    103      -4.6265      2.00000
    104      -4.6132      2.00000
    105      -4.5860      2.00000
    106      -4.5143      2.00000
    107      -4.4639      2.00000
    108      -4.4272      2.00000
    109      -4.2670      2.00000
    110      -4.2490      2.00000
    111      -4.2415      2.00000
    112      -4.2167      2.00000
    113      -4.1164      2.00000
    114      -4.0412      2.00000
    115      -4.0114      2.00000
    116      -3.8825      2.00000
    117      -3.3339      2.00000
    118      -3.1315      2.00000
    119      -2.9351      2.00000
    120      -2.8812      2.00000
    121      -2.8043      2.00000
    122      -2.7644      2.00000
    123      -2.6228      2.00000
    124      -2.5360      2.00000
    125      -2.4785      2.00000
    126      -2.4234      2.00000
    127      -2.3664      2.00000
    128      -2.3338      2.00000
    129      -2.2986      2.00000
    130      -2.2731      2.00000
    131      -2.2436      2.00000
    132      -2.2129      2.00000
    133      -2.1738      2.00000
    134      -2.1131      2.00000
    135      -2.0789      2.00000
    136      -2.0471      2.00000
    137      -2.0138      2.00000
    138      -1.9911      2.00000
    139      -1.9609      2.00000
    140      -1.9284      2.00000
    141      -1.8607      2.00000
    142      -1.8008      2.00000
    143      -1.7546      2.00000
    144      -1.7391      2.00000
    145      -1.4832      2.00000
    146      -1.4477      2.00000
    147      -1.3481      2.00000
    148      -1.2881      2.00000
    149      -1.2349      2.00000
    150      -1.1694      2.00000
    151      -1.1336      2.00000
    152      -1.1050      2.00000
    153      -0.9558      2.00083
    154      -0.8931      2.01182
    155      -0.8305      2.05852
    156      -0.7748      2.02509
    157       3.5987      0.00000
    158       3.6413      0.00000
    159       3.7016      0.00000
    160       3.7657      0.00000
    161       3.8304      0.00000
    162       3.8756      0.00000
    163       3.9047      0.00000
    164       3.9520      0.00000
    165       4.1376      0.00000
    166       4.2167      0.00000
    167       4.2629      0.00000
    168       4.3382      0.00000
    169       5.0674      0.00000
    170       5.4357      0.00000
    171       5.5028      0.00000
    172       5.7127      0.00000
    173       5.8464      0.00000
    174       5.9899      0.00000
    175       6.0461      0.00000
    176       6.1650      0.00000
    177       6.3454      0.00000
    178       6.3973      0.00000
    179       6.4597      0.00000
    180       6.6035      0.00000
    181       7.0555      0.00000
    182       7.1062      0.00000
    183       7.2686      0.00000
    184       7.3414      0.00000
    185       7.6641      0.00000
    186       7.7640      0.00000
    187       7.8543      0.00000
    188       7.9513      0.00000
    189       8.0369      0.00000
    190       8.0687      0.00000
    191       8.1402      0.00000
    192       8.2208      0.00000
    193       8.3416      0.00000
    194       8.3694      0.00000
    195       8.4298      0.00000
    196       8.4797      0.00000
    197       8.6122      0.00000
    198       8.6654      0.00000
    199       8.8257      0.00000
    200       8.9439      0.00000
    201       9.0519      0.00000
    202       9.1141      0.00000
    203       9.1671      0.00000
    204       9.2751      0.00000
    205       9.3022      0.00000
    206       9.4115      0.00000
    207       9.5107      0.00000
    208       9.5722      0.00000
    209       9.6621      0.00000
    210       9.7459      0.00000
    211       9.8154      0.00000
    212       9.8995      0.00000
    213       9.9873      0.00000
    214      10.0329      0.00000
    215      10.1100      0.00000
    216      10.1512      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.970 -15.846   0.102   0.037   0.032  -0.129  -0.047  -0.040
-15.846  19.385  -0.130  -0.047  -0.040   0.164   0.060   0.051
  0.102  -0.130  -9.515  -0.017  -0.071  11.630   0.022   0.095
  0.037  -0.047  -0.017  -9.412  -0.030   0.022  11.493   0.041
  0.032  -0.040  -0.071  -0.030  -9.409   0.095   0.041  11.487
 -0.129   0.164  11.630   0.022   0.095 -14.105  -0.029  -0.128
 -0.047   0.060   0.022  11.493   0.041  -0.029 -13.921  -0.055
 -0.040   0.051   0.095   0.041  11.487  -0.128  -0.055 -13.913
 total augmentation occupancy for first ion, spin component:           1
  2.777   0.478  -0.432  -0.141  -0.167  -0.190  -0.063  -0.071
  0.478   0.158  -0.371  -0.129  -0.128  -0.097  -0.033  -0.036
 -0.432  -0.371   2.479   0.168   0.190   0.437   0.059   0.123
 -0.141  -0.129   0.168   2.029  -0.014   0.059   0.218   0.029
 -0.167  -0.128   0.190  -0.014   2.204   0.123   0.029   0.256
 -0.190  -0.097   0.437   0.059   0.123   0.095   0.018   0.034
 -0.063  -0.033   0.059   0.218   0.029   0.018   0.032   0.007
 -0.071  -0.036   0.123   0.029   0.256   0.034   0.007   0.045


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.569   0.000   5.141
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.556   0.000   5.126
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.561   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.132
 21        1.570   3.562   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.876   1.713   0.000   2.589
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.674
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.685
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.946 131.279  39.663 249.887

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.55: real time    7.56
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.64448 -2964.25089 -3819.30407     2.62633     0.76785     0.89831
  Hartree  3196.77023  3661.46173  3275.03030     1.57373     0.27792     0.38685
  E(xc)   -1437.43825 -1435.03967 -1436.91486     0.00090     0.00089     0.00049
  Local   -3195.49906 -4501.08220 -3309.27069    -3.97968    -0.93134    -1.20342
  n-local  -948.43092  -979.52321  -965.33318    -0.02696    -0.02456    -0.00969
  augment   313.69431   319.31101   317.87167    -0.00247    -0.00015    -0.00123
  Kinetic  5261.37823  5254.50510  5293.54193    -0.00844     0.02440    -0.04410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.02380     0.57562     0.81484     0.18341     0.11500     0.02720
  in kB       2.14659     1.20689     1.70847     0.38456     0.24111     0.05703
  external pressure =        1.69 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.982E+02 -.927E+02 -.115E+03   -.858E+02 0.133E+03 0.129E+03   -.122E+02 -.400E+02 -.146E+02   -.118E-02 -.833E-02 0.208E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.112E-02 0.298E-03 -.312E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.927E-03 0.541E-03 -.584E-04
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.146E-02 -.705E-03 0.115E-03
   0.839E+02 -.985E+02 -.105E+03   -.123E+03 0.911E+02 0.117E+03   0.391E+02 0.743E+01 -.117E+02   -.335E-04 0.258E-03 0.457E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.163E-02 -.103E-02 -.142E-03
   0.832E+02 0.986E+02 -.105E+03   -.122E+03 -.911E+02 0.117E+03   0.392E+02 -.744E+01 -.117E+02   -.395E-03 0.757E-03 0.499E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.906E-03 -.387E-03 -.268E-03
   -.757E+02 -.887E+02 0.125E+03   0.112E+03 0.767E+02 -.145E+03   -.364E+02 0.120E+02 0.195E+02   0.770E-04 0.609E-03 -.808E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.768E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.335E-03 0.683E-03 -.236E-03
   -.758E+02 0.890E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.528E-04 -.117E-02 -.481E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.476E-03 0.739E-03 0.447E-03
   -.641E+02 -.751E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.156E-02 -.107E-02 -.330E-04
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.191E-02 0.124E-03 0.112E-03
   -.641E+02 0.752E+02 0.128E+03   0.471E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.152E-02 0.189E-03 -.302E-03
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.174E-02 0.546E-03 0.145E-03
   -.818E+02 -.160E+03 -.473E+01   0.911E+02 0.183E+03 -.288E+02   -.932E+01 -.228E+02 0.335E+02   0.516E-04 0.102E-02 0.135E-02
   0.820E+02 0.160E+03 -.483E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.622E-03 0.509E-03 -.203E-03
   -.820E+02 0.160E+03 -.482E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.786E-03 -.140E-03 -.748E-04
   0.820E+02 -.160E+03 -.483E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.456E-03 0.447E-04 -.245E-03
   0.998E+01 -.161E+03 0.420E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.339E+02   0.114E-03 0.137E-03 0.961E-05
   -.999E+01 0.161E+03 0.419E+01   0.198E+02 -.185E+03 0.297E+02   -.984E+01 0.245E+02 -.338E+02   0.556E-04 0.458E-03 -.126E-02
   0.995E+01 0.161E+03 0.414E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   -.849E-04 -.343E-03 0.372E-03
   -.992E+01 -.161E+03 0.417E+01   0.198E+02 0.185E+03 0.297E+02   -.984E+01 -.245E+02 -.339E+02   0.222E-03 -.393E-03 -.354E-03
   -.575E+02 0.826E+02 0.418E+02   0.618E+02 -.878E+02 -.458E+02   -.432E+01 0.492E+01 0.394E+01   0.245E-02 0.300E-02 0.991E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.130E-02 -.764E-03 -.154E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.494E+01 0.395E+01   -.909E-03 0.372E-03 0.172E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.978E-03 -.335E-03 0.104E-03
   0.425E+02 0.390E+02 -.922E+02   -.455E+02 -.424E+02 0.985E+02   0.300E+01 0.342E+01 -.636E+01   0.617E-03 -.459E-03 -.142E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.301E+01 -.343E+01 -.637E+01   -.101E-02 0.461E-03 -.948E-04
   0.425E+02 -.387E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.866E-03 -.590E-03 -.230E-03
   -.425E+02 0.387E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.911E-03 0.454E-03 0.137E-03
   -.270E+02 0.110E+03 -.460E+01   0.273E+02 -.118E+03 0.446E+01   -.289E+00 0.777E+01 0.150E+00   -.133E-03 0.682E-03 0.616E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.290E+00 -.777E+01 0.151E+00   0.162E-03 0.196E-03 -.369E-03
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.290E+00 -.777E+01 0.152E+00   0.228E-03 -.425E-03 0.114E-03
   0.271E+02 0.110E+03 -.467E+01   -.274E+02 -.118E+03 0.452E+01   0.289E+00 0.777E+01 0.149E+00   -.142E-03 -.352E-03 -.555E-03
   -.327E+02 0.361E+02 0.225E+02   0.358E+02 -.399E+02 -.255E+02   -.316E+01 0.371E+01 0.292E+01   0.351E-03 0.209E-03 -.210E-04
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.223E-03 -.213E-03 -.632E-04
   -.327E+02 -.361E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   -.279E-03 0.137E-03 0.116E-04
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.244E-03 -.612E-04 0.821E-04
   0.201E+02 0.209E+02 -.458E+02   -.223E+02 -.233E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.226E-03 -.874E-04 -.375E-04
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.292E-03 0.155E-03 -.795E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.353E-03 -.246E-03 0.768E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.273E-03 0.884E-04 -.324E-05
   -.709E+01 0.547E+02 -.745E+00   0.740E+01 -.604E+02 0.647E+00   -.312E+00 0.569E+01 0.942E-01   -.775E-04 0.238E-03 0.225E-03
   0.709E+01 -.548E+02 -.751E+00   -.741E+01 0.605E+02 0.653E+00   0.312E+00 -.569E+01 0.947E-01   0.345E-04 -.868E-05 -.441E-04
   -.708E+01 -.547E+02 -.752E+00   0.740E+01 0.604E+02 0.652E+00   -.312E+00 -.569E+01 0.952E-01   0.440E-04 -.691E-04 0.121E-03
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.605E+02 0.646E+00   0.312E+00 0.569E+01 0.945E-01   -.246E-04 -.143E-03 -.616E-04
   -.118E+02 -.278E+02 0.234E+02   0.123E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.240E-03 -.112E-03 -.584E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.119E-03 0.242E-03 -.102E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.159E-03 -.408E-03 0.143E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.145E-03 0.903E-04 -.811E-04
   0.361E+01 0.243E+02 0.305E+02   -.288E+01 -.289E+02 -.352E+02   -.727E+00 0.464E+01 0.479E+01   0.256E-03 0.293E-03 0.754E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.129E-03 -.219E-04 -.562E-04
   0.359E+01 -.243E+02 0.305E+02   -.286E+01 0.290E+02 -.352E+02   -.728E+00 -.464E+01 0.479E+01   -.144E-03 -.989E-04 0.274E-03
   -.360E+01 0.244E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.982E-04 -.905E-04 -.291E-04
   -.389E+02 0.783E+00 -.191E+02   0.436E+02 -.177E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.373E-03 0.652E-04 0.747E-04
   0.389E+02 -.804E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.209E-03 0.127E-03 -.559E-04
   -.389E+02 -.795E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.296E-03 -.117E-03 0.108E-03
   0.389E+02 0.812E+00 -.191E+02   -.436E+02 -.180E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.200E-03 -.169E-03 -.715E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.319E-03 -.132E-03 0.571E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.427E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.190E-03 0.318E-03 -.139E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.258E-03 -.304E-03 0.443E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.177E-03 0.171E-04 -.207E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.197E-03 0.136E-03 0.114E-03
   -.157E+02 -.323E+02 -.306E+02   0.153E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.170E-03 0.419E-04 0.662E-06
   0.157E+02 -.323E+02 -.306E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.185E-03 0.409E-04 0.839E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.376E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.170E-03 -.177E-03 -.829E-04
   -.512E+02 0.255E+00 0.464E+02   0.561E+02 0.197E+00 -.493E+02   -.494E+01 -.455E+00 0.294E+01   0.631E-03 0.110E-03 0.379E-03
   0.511E+02 -.360E+00 0.463E+02   -.560E+02 -.101E+00 -.493E+02   0.495E+01 0.467E+00 0.294E+01   -.375E-03 0.619E-03 -.319E-03
   -.511E+02 -.275E+00 0.463E+02   0.561E+02 -.182E+00 -.493E+02   -.495E+01 0.462E+00 0.294E+01   -.521E-03 -.103E-02 0.792E-03
   0.511E+02 0.372E+00 0.464E+02   -.560E+02 0.885E-01 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.525E-03 -.224E-03 -.328E-03
   0.140E+03 0.201E+02 0.405E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.125E-02 0.240E-03 0.445E-03
   -.140E+03 -.201E+02 0.402E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.795E-03 0.697E-03 -.342E-03
   0.140E+03 -.200E+02 0.400E+01   -.168E+03 0.250E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.116E-02 -.708E-03 0.735E-03
   -.140E+03 0.201E+02 0.405E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.789E-03 -.356E-03 -.460E-03
   -.303E+02 0.497E+01 -.140E+01   0.297E+02 -.511E+01 0.125E+01   0.573E+00 0.145E+00 0.144E+00   0.416E-02 0.218E-02 -.110E-02
   0.310E+02 -.558E+01 -.109E+01   -.304E+02 0.572E+01 0.979E+00   -.641E+00 -.144E+00 0.113E+00   0.159E-02 0.113E-02 -.139E-02
   -.309E+02 -.531E+01 -.106E+01   0.303E+02 0.550E+01 0.964E+00   0.624E+00 -.188E+00 0.999E-01   0.291E-02 0.687E-03 0.270E-03
   0.310E+02 0.557E+01 -.111E+01   -.304E+02 -.571E+01 0.994E+00   -.642E+00 0.145E+00 0.116E+00   -.112E-02 -.705E-03 0.484E-03
 -----------------------------------------------------------------------------------------------
   0.425E+00 0.362E+00 -.868E+02   -.210E-12 -.330E-12 0.153E-12   -.431E+00 -.354E+00 0.867E+02   0.724E-02 -.205E-02 0.862E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.23294      2.05292         0.145260      0.377284      0.099250
      5.85174      4.41008      7.77832         0.007970     -0.001251      0.002992
      7.23227      0.58482      2.05292        -0.011929      0.000958      0.002559
      1.49040      7.06570      7.77832         0.008694      0.000331      0.002274
      1.17849      1.78907      2.03720        -0.059378     -0.016545      0.007604
      7.54419      5.86146      7.76259         0.001548     -0.006618      0.002713
      5.53982      2.03619      2.03720        -0.004808     -0.004475      0.003851
      3.18285      5.61433      7.76259         0.002702      0.006096      0.001855
      3.88750      5.58035      0.47905         0.001810     -0.007308      0.001108
      4.83517      2.07017      6.20445         0.000651     -0.000886     -0.001432
      8.24884      5.89543      0.47905        -0.002167     -0.002117     -0.000382
      0.47384      1.75509      6.20445         0.002306      0.001600     -0.001418
      2.19921      7.04183      0.44383         0.006537     -0.010748      0.001643
      6.52346      0.60869      6.16923        -0.003413      0.000462     -0.000699
      6.56055      4.43396      0.44383         0.002214     -0.000039     -0.000544
      2.16213      3.21657      6.16923        -0.002341      0.000252     -0.001543
      4.95944      4.93485      3.06032        -0.002499     -0.007454     -0.011554
      3.76324      2.71567      8.78572        -0.001415      0.004690     -0.005456
      0.59810      6.54093      3.06032         0.001958      0.002707     -0.004591
      8.12457      1.10959      8.78572        -0.002322     -0.004237     -0.007946
      4.40000      4.87738      5.22096         0.000856     -0.006989     -0.000394
      4.32268      2.77314     10.94636        -0.000309      0.007354      0.005237
      0.03866      6.59841      5.22096        -0.000533      0.005253      0.004576
      8.68401      1.05212     10.94636        -0.001253     -0.007766     -0.001648
      2.37244      2.12406      1.73943        -0.069068     -0.336536     -0.108093
      6.35023      5.52646      7.46483        -0.013996      0.016769     -0.013858
      6.73378      1.70120      1.73943         0.018408      0.014474     -0.014446
      1.98889      5.94933      7.46483        -0.015453     -0.016172     -0.014302
      2.81168      6.04831      0.95156        -0.012501     -0.000467      0.008993
      5.91099      1.60222      6.67695         0.006250      0.007028      0.013396
      7.17302      5.42748      0.95156        -0.004103      0.007859      0.012867
      1.54966      2.22304      6.67695         0.004613     -0.008385      0.013350
      4.70718      4.30298      4.13649        -0.001814      0.013529      0.010152
      4.01549      3.34754      9.86189         0.000222     -0.013822      0.003822
      0.34584      7.17281      4.13649        -0.000429     -0.013243      0.003690
      8.37683      0.47772      9.86189         0.001394      0.015285      0.007864
      2.98832      1.39735      1.17067        -0.012049     -0.017232     -0.010028
      5.73435      6.25318      6.89606         0.000986     -0.002167      0.001079
      7.34966      2.42791      1.17067        -0.000675     -0.002779      0.001271
      1.37301      5.22261      6.89606         0.000946      0.002177      0.001045
      2.37727      5.57205      1.85315        -0.000860      0.000981      0.001233
      6.34540      2.07847      7.57855        -0.000273     -0.001277     -0.000508
      6.73861      5.90374      1.85315         0.000494     -0.000977     -0.000582
      1.98406      1.74679      7.57855        -0.000310      0.001047     -0.000544
      4.76269      3.19589      4.11436        -0.000197      0.000461     -0.001258
      3.95998      4.45464      9.83976         0.000052     -0.001031     -0.001391
      0.40136      0.62937      4.11436         0.000084     -0.001198     -0.002180
      8.32132      7.02115      9.83976         0.000148      0.000795     -0.001368
      0.71609      4.85159      3.46300        -0.001720      0.003488      0.002184
      8.00658      2.79893      9.18840         0.000820     -0.002846      0.001449
      5.07743      6.62420      3.46300        -0.000642     -0.000687      0.001634
      3.64524      1.02633      9.18840         0.000620      0.001977      0.001565
      0.74117      3.15247      3.13074        -0.002534      0.000608      0.003797
      7.98150      4.49805      8.85614         0.002872     -0.007710      0.007997
      5.10251      0.67279      3.13074        -0.002904     -0.007645      0.007364
      3.62016      6.97773      8.85614         0.002893      0.007755      0.007924
      1.38574      3.72703      4.60455        -0.003461      0.002574     -0.006647
      7.33694      3.92350     10.32994         0.002834     -0.002828     -0.006945
      5.74708      0.09823      4.60455        -0.002540     -0.002788     -0.007061
      2.97560      7.55229     10.32994         0.002698      0.003203     -0.006708
      7.95018      4.68042      4.99747         0.003793     -0.003816     -0.001447
      0.77249      2.97011     10.72287        -0.003924      0.003080     -0.001185
      3.58884      6.79537      4.99747         0.003593      0.004279     -0.001387
      5.13383      0.85515     10.72287        -0.003748     -0.004253     -0.001289
      8.13240      3.03149      5.17369        -0.000512      0.006631     -0.004095
      0.59027      4.61903     10.89909         0.000180     -0.006760     -0.004058
      3.77106      0.79377      5.17369        -0.000759     -0.007004     -0.003855
      4.95161      6.85675     10.89909         0.000988      0.007422     -0.004121
      0.63090      3.88174      3.88237         0.009774     -0.002798      0.000511
      8.09177      3.76879      9.60776        -0.009130      0.005529     -0.001258
      4.99224      7.59405      3.88237         0.009236      0.004579     -0.001602
      3.73043      0.05648      9.60776        -0.009642     -0.005456     -0.001166
      8.04581      3.79255      4.47702        -0.010654     -0.003887      0.003060
      0.67686      3.85797     10.20242         0.010775      0.004163      0.003435
      3.68447      0.03271      4.47702        -0.010571      0.003613      0.003954
      5.03820      7.61781     10.20242         0.010717     -0.004488      0.003140
      4.72373      3.82033      1.26521         0.005305     -0.001115     -0.003243
      3.99894      3.83020      6.99060        -0.000911     -0.001059     -0.000694
      0.36239      0.00493      1.26521         0.005051      0.009972      0.002305
      8.36028      7.64559      6.99060        -0.000502      0.000596     -0.001813
 -----------------------------------------------------------------------------------
    total drift:                                0.001081      0.005690     -0.158203


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62051739 eV

  energy  without entropy=     -482.63781988  energy(sigma->0) =     -482.62628489

 d Force =-0.1263943E-03[-0.566E-02, 0.541E-02]  d Energy =-0.4621084E-04-0.802E-04
 d Force =-0.1961592E+01[-0.200E+01,-0.193E+01]  d Ewald  =-0.1961476E+01-0.115E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   8/ 66
  Displacement:        2/  2
  Total:              16/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.88: real time    0.88
     LOOP+:  cpu time   46.61: real time   46.71


----------------------------------------- Iteration   18(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.76: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.86: real time    4.87

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.1089546E-02  (-0.6155534E-01)
 number of electron     312.0020647 magnetization 
 augmentation part       51.5853610 magnetization 

 Broyden mixing:
  rms(total) = 0.16979E-01    rms(broyden)= 0.16913E-01
  rms(prec ) = 0.19061E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.07409537
  -Hartree energ DENC   =    -10131.97099292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34299164
  PAW double counting   =     28149.21513007   -28910.35663296
  entropy T*S    EENTRO =         0.01710723
  eigenvalues    EBANDS =     -2544.18431287
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62160672 eV

  energy without entropy =     -482.63871394  energy(sigma->0) =     -482.62730913


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.41: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.49: real time    5.50

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.1805446E-03  (-0.6389156E-03)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5856509 magnetization 

 Broyden mixing:
  rms(total) = 0.84630E-02    rms(broyden)= 0.84548E-02
  rms(prec ) = 0.97086E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5047
  1.5047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.07409537
  -Hartree energ DENC   =    -10131.73790536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32768480
  PAW double counting   =     28144.55976920   -28905.70629675
  entropy T*S    EENTRO =         0.01719729
  eigenvalues    EBANDS =     -2544.39733955
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62178726 eV

  energy without entropy =     -482.63898456  energy(sigma->0) =     -482.62751969


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.75: real time    5.75
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.83: real time    5.84

 eigenvalue-minimisations  :  4872
 total energy-change (2. order) : 0.1019711E-03  (-0.5804798E-04)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5860690 magnetization 

 Broyden mixing:
  rms(total) = 0.30347E-02    rms(broyden)= 0.30310E-02
  rms(prec ) = 0.34031E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3885
  0.9122  1.8648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.07409537
  -Hartree energ DENC   =    -10131.63467192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32164056
  PAW double counting   =     28141.46450510   -28902.59670129
  entropy T*S    EENTRO =         0.01722734
  eigenvalues    EBANDS =     -2544.50878818
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62168529 eV

  energy without entropy =     -482.63891263  energy(sigma->0) =     -482.62742774


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.75: real time    5.75
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.83: real time    5.84

 eigenvalue-minimisations  :  4944
 total energy-change (2. order) :-0.1014300E-05  (-0.1038875E-04)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5860113 magnetization 

 Broyden mixing:
  rms(total) = 0.16772E-02    rms(broyden)= 0.16768E-02
  rms(prec ) = 0.18806E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3365
  2.0830  0.9632  0.9632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.07409537
  -Hartree energ DENC   =    -10131.63725408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32193543
  PAW double counting   =     28140.42195238   -28901.55332200
  entropy T*S    EENTRO =         0.01722052
  eigenvalues    EBANDS =     -2544.50732166
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62168631 eV

  energy without entropy =     -482.63890682  energy(sigma->0) =     -482.62742648


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.89: real time    5.90
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.97: real time    5.98

 eigenvalue-minimisations  :  4968
 total energy-change (2. order) : 0.1091112E-05  (-0.1288801E-05)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5859989 magnetization 

 Broyden mixing:
  rms(total) = 0.73140E-03    rms(broyden)= 0.73118E-03
  rms(prec ) = 0.83311E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3896
  2.3340  1.2281  1.2281  0.7684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.07409537
  -Hartree energ DENC   =    -10131.63699557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32191909
  PAW double counting   =     28139.76809097   -28900.90111861
  entropy T*S    EENTRO =         0.01721525
  eigenvalues    EBANDS =     -2544.50589946
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62168521 eV

  energy without entropy =     -482.63890047  energy(sigma->0) =     -482.62742363


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.25: real time    6.26
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.30: real time    6.31

 eigenvalue-minimisations  :  5424
 total energy-change (2. order) :-0.8316374E-07  (-0.3073404E-06)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5859989 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.07409537
  -Hartree energ DENC   =    -10131.63417290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32176623
  PAW double counting   =     28139.38045431   -28900.51341261
  entropy T*S    EENTRO =         0.01721520
  eigenvalues    EBANDS =     -2544.50863863
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62168530 eV

  energy without entropy =     -482.63890050  energy(sigma->0) =     -482.62742370


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8674
   2-  1s   -505.8695
   3-  1s   -505.8693
   4-  1s   -505.8693
   5-  1s   -506.0307
   6-  1s   -506.0270
   7-  1s   -506.0267
   8-  1s   -506.0270
   9-  1s   -506.0341
  10-  1s   -506.0315
  11-  1s   -506.0326
  12-  1s   -506.0314
  13-  1s   -506.1489
  14-  1s   -506.1465
  15-  1s   -506.1475
  16-  1s   -506.1461
  17-  1s   -505.9713
  18-  1s   -505.9758
  19-  1s   -505.9740
  20-  1s   -505.9743
  21-  1s   -505.9142
  22-  1s   -505.9198
  23-  1s   -505.9161
  24-  1s   -505.9168
  25-  1s   -267.2632
  26-  1s   -267.2573
  27-  1s   -267.2573
  28-  1s   -267.2573
  29-  1s   -267.3759
  30-  1s   -267.3738
  31-  1s   -267.3744
  32-  1s   -267.3736
  33-  1s   -267.2724
  34-  1s   -267.2774
  35-  1s   -267.2751
  36-  1s   -267.2755
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3122
  70-  1s   -378.3150
  71-  1s   -378.3136
  72-  1s   -378.3155
  73-  1s   -376.6121
  74-  1s   -376.6150
  75-  1s   -376.6129
  76-  1s   -376.6154
  77-  1s  -9518.5451  2s  -1151.9889  2p   -997.6392  3s   -123.5728  3p    -77.7701
     
  78-  1s  -9518.5431  2s  -1151.9871  2p   -997.6374  3s   -123.5715  3p    -77.7689
     
  79-  1s  -9518.5437  2s  -1151.9878  2p   -997.6381  3s   -123.5722  3p    -77.7695
     
  80-  1s  -9518.5431  2s  -1151.9871  2p   -997.6374  3s   -123.5715  3p    -77.7688
     

 E-fermi :  -0.6832     XC(G=0):  -8.6686     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0693      2.00000
      2     -22.0259      2.00000
      3     -21.9420      2.00000
      4     -21.9398      2.00000
      5     -21.8682      2.00000
      6     -21.8651      2.00000
      7     -21.8352      2.00000
      8     -21.8230      2.00000
      9     -21.8081      2.00000
     10     -21.7885      2.00000
     11     -21.7808      2.00000
     12     -21.7660      2.00000
     13     -20.0414      2.00000
     14     -20.0340      2.00000
     15     -20.0323      2.00000
     16     -20.0297      2.00000
     17     -19.8454      2.00000
     18     -19.7948      2.00000
     19     -19.6586      2.00000
     20     -19.6542      2.00000
     21     -19.5980      2.00000
     22     -19.5789      2.00000
     23     -19.5563      2.00000
     24     -19.5424      2.00000
     25     -19.5177      2.00000
     26     -19.4682      2.00000
     27     -19.4663      2.00000
     28     -19.4582      2.00000
     29     -14.4698      2.00000
     30     -14.4673      2.00000
     31     -14.4622      2.00000
     32     -14.4597      2.00000
     33      -9.9371      2.00000
     34      -9.8830      2.00000
     35      -9.8640      2.00000
     36      -9.8054      2.00000
     37      -9.7419      2.00000
     38      -9.6711      2.00000
     39      -9.5973      2.00000
     40      -9.5915      2.00000
     41      -9.2709      2.00000
     42      -9.1526      2.00000
     43      -9.1297      2.00000
     44      -9.0398      2.00000
     45      -8.5984      2.00000
     46      -8.5960      2.00000
     47      -8.5915      2.00000
     48      -8.5705      2.00000
     49      -8.5231      2.00000
     50      -8.5217      2.00000
     51      -8.2615      2.00000
     52      -8.2450      2.00000
     53      -8.2314      2.00000
     54      -8.2245      2.00000
     55      -7.8150      2.00000
     56      -7.6445      2.00000
     57      -7.6275      2.00000
     58      -7.6083      2.00000
     59      -7.5383      2.00000
     60      -7.4416      2.00000
     61      -7.4290      2.00000
     62      -7.4187      2.00000
     63      -7.3519      2.00000
     64      -7.3356      2.00000
     65      -7.1524      2.00000
     66      -7.1364      2.00000
     67      -7.1289      2.00000
     68      -7.0481      2.00000
     69      -6.8057      2.00000
     70      -6.7692      2.00000
     71      -6.7391      2.00000
     72      -6.7283      2.00000
     73      -6.6526      2.00000
     74      -6.5492      2.00000
     75      -6.4854      2.00000
     76      -6.3971      2.00000
     77      -6.2651      2.00000
     78      -6.2054      2.00000
     79      -6.1097      2.00000
     80      -6.0818      2.00000
     81      -6.0527      2.00000
     82      -5.9074      2.00000
     83      -5.7570      2.00000
     84      -5.7153      2.00000
     85      -5.6810      2.00000
     86      -5.5974      2.00000
     87      -5.5751      2.00000
     88      -5.5554      2.00000
     89      -5.4944      2.00000
     90      -5.4472      2.00000
     91      -5.4168      2.00000
     92      -5.4010      2.00000
     93      -5.3012      2.00000
     94      -5.2335      2.00000
     95      -5.1431      2.00000
     96      -5.0656      2.00000
     97      -4.9867      2.00000
     98      -4.9595      2.00000
     99      -4.8247      2.00000
    100      -4.7700      2.00000
    101      -4.7550      2.00000
    102      -4.6333      2.00000
    103      -4.5854      2.00000
    104      -4.5693      2.00000
    105      -4.5184      2.00000
    106      -4.4824      2.00000
    107      -4.4395      2.00000
    108      -4.4193      2.00000
    109      -4.2612      2.00000
    110      -4.2437      2.00000
    111      -4.2041      2.00000
    112      -4.1355      2.00000
    113      -4.0993      2.00000
    114      -3.8962      2.00000
    115      -3.7732      2.00000
    116      -3.7681      2.00000
    117      -3.7471      2.00000
    118      -3.3498      2.00000
    119      -2.9820      2.00000
    120      -2.8441      2.00000
    121      -2.8108      2.00000
    122      -2.7216      2.00000
    123      -2.6721      2.00000
    124      -2.6626      2.00000
    125      -2.5895      2.00000
    126      -2.5048      2.00000
    127      -2.4769      2.00000
    128      -2.4444      2.00000
    129      -2.3614      2.00000
    130      -2.3129      2.00000
    131      -2.2925      2.00000
    132      -2.2889      2.00000
    133      -2.2020      2.00000
    134      -2.1679      2.00000
    135      -2.1073      2.00000
    136      -2.0874      2.00000
    137      -2.0763      2.00000
    138      -2.0563      2.00000
    139      -1.8705      2.00000
    140      -1.8641      2.00000
    141      -1.8267      2.00000
    142      -1.6539      2.00000
    143      -1.6418      2.00000
    144      -1.6304      2.00000
    145      -1.3532      2.00000
    146      -1.3067      2.00000
    147      -1.3061      2.00000
    148      -1.2426      2.00000
    149      -1.2416      2.00000
    150      -1.2143      2.00000
    151      -1.1647      2.00000
    152      -1.0579      2.00000
    153      -1.0279      2.00001
    154      -0.8157      2.06822
    155      -0.7468      1.87104
    156      -0.6971      1.23240
    157       3.5919      0.00000
    158       3.6307      0.00000
    159       3.6904      0.00000
    160       3.7611      0.00000
    161       3.7802      0.00000
    162       3.8884      0.00000
    163       4.0235      0.00000
    164       4.0724      0.00000
    165       4.1127      0.00000
    166       4.1253      0.00000
    167       4.2107      0.00000
    168       4.3913      0.00000
    169       4.6188      0.00000
    170       5.1035      0.00000
    171       5.7020      0.00000
    172       5.8616      0.00000
    173       6.0744      0.00000
    174       6.1383      0.00000
    175       6.3196      0.00000
    176       6.3981      0.00000
    177       6.5805      0.00000
    178       6.5958      0.00000
    179       6.7138      0.00000
    180       6.7669      0.00000
    181       6.8684      0.00000
    182       7.1129      0.00000
    183       7.1319      0.00000
    184       7.4109      0.00000
    185       7.4682      0.00000
    186       7.6085      0.00000
    187       7.7293      0.00000
    188       7.7433      0.00000
    189       7.8678      0.00000
    190       7.9209      0.00000
    191       8.0121      0.00000
    192       8.2314      0.00000
    193       8.2317      0.00000
    194       8.2655      0.00000
    195       8.3172      0.00000
    196       8.4375      0.00000
    197       8.5586      0.00000
    198       8.7071      0.00000
    199       8.7341      0.00000
    200       8.7646      0.00000
    201       8.9236      0.00000
    202       9.0864      0.00000
    203       9.2597      0.00000
    204       9.2756      0.00000
    205       9.2800      0.00000
    206       9.3792      0.00000
    207       9.4439      0.00000
    208       9.5959      0.00000
    209       9.7447      0.00000
    210       9.7465      0.00000
    211       9.7593      0.00000
    212       9.9043      0.00000
    213       9.9974      0.00000
    214      10.1731      0.00000
    215      10.1797      0.00000
    216      10.1926      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0431      2.00000
      2     -22.0048      2.00000
      3     -21.9829      2.00000
      4     -21.9605      2.00000
      5     -21.8554      2.00000
      6     -21.8522      2.00000
      7     -21.8359      2.00000
      8     -21.8285      2.00000
      9     -21.8063      2.00000
     10     -21.7980      2.00000
     11     -21.7794      2.00000
     12     -21.7702      2.00000
     13     -20.0386      2.00000
     14     -20.0344      2.00000
     15     -20.0330      2.00000
     16     -20.0306      2.00000
     17     -19.8035      2.00000
     18     -19.7600      2.00000
     19     -19.7128      2.00000
     20     -19.6908      2.00000
     21     -19.5771      2.00000
     22     -19.5593      2.00000
     23     -19.5497      2.00000
     24     -19.5418      2.00000
     25     -19.5141      2.00000
     26     -19.4863      2.00000
     27     -19.4725      2.00000
     28     -19.4674      2.00000
     29     -14.4678      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4614      2.00000
     33      -9.9209      2.00000
     34      -9.8909      2.00000
     35      -9.8387      2.00000
     36      -9.8099      2.00000
     37      -9.7197      2.00000
     38      -9.6566      2.00000
     39      -9.6429      2.00000
     40      -9.6180      2.00000
     41      -9.2400      2.00000
     42      -9.1820      2.00000
     43      -9.0573      2.00000
     44      -9.0252      2.00000
     45      -8.6119      2.00000
     46      -8.6024      2.00000
     47      -8.5879      2.00000
     48      -8.5780      2.00000
     49      -8.4775      2.00000
     50      -8.4163      2.00000
     51      -8.2995      2.00000
     52      -8.2589      2.00000
     53      -8.2433      2.00000
     54      -8.1901      2.00000
     55      -8.1106      2.00000
     56      -7.9637      2.00000
     57      -7.5911      2.00000
     58      -7.5272      2.00000
     59      -7.4518      2.00000
     60      -7.4184      2.00000
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     62      -7.3905      2.00000
     63      -7.3862      2.00000
     64      -7.3543      2.00000
     65      -7.1422      2.00000
     66      -7.1296      2.00000
     67      -7.0799      2.00000
     68      -7.0567      2.00000
     69      -6.7839      2.00000
     70      -6.7299      2.00000
     71      -6.6838      2.00000
     72      -6.6357      2.00000
     73      -6.5884      2.00000
     74      -6.5626      2.00000
     75      -6.4213      2.00000
     76      -6.3951      2.00000
     77      -6.3043      2.00000
     78      -6.2460      2.00000
     79      -6.2118      2.00000
     80      -6.1382      2.00000
     81      -5.9820      2.00000
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     84      -5.7267      2.00000
     85      -5.6896      2.00000
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     89      -5.5074      2.00000
     90      -5.4902      2.00000
     91      -5.4278      2.00000
     92      -5.4162      2.00000
     93      -5.1950      2.00000
     94      -5.1603      2.00000
     95      -5.1482      2.00000
     96      -5.0743      2.00000
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     99      -4.7857      2.00000
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    113      -4.1035      2.00000
    114      -4.0457      2.00000
    115      -4.0240      2.00000
    116      -3.9786      2.00000
    117      -3.6306      2.00000
    118      -3.2888      2.00000
    119      -3.2718      2.00000
    120      -3.1067      2.00000
    121      -2.6445      2.00000
    122      -2.6422      2.00000
    123      -2.5924      2.00000
    124      -2.5398      2.00000
    125      -2.4781      2.00000
    126      -2.4318      2.00000
    127      -2.4005      2.00000
    128      -2.3958      2.00000
    129      -2.3095      2.00000
    130      -2.2699      2.00000
    131      -2.2407      2.00000
    132      -2.2003      2.00000
    133      -2.1937      2.00000
    134      -2.1646      2.00000
    135      -2.1439      2.00000
    136      -2.1198      2.00000
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    138      -2.0135      2.00000
    139      -1.9750      2.00000
    140      -1.8608      2.00000
    141      -1.8551      2.00000
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    143      -1.6657      2.00000
    144      -1.6594      2.00000
    145      -1.3645      2.00000
    146      -1.2942      2.00000
    147      -1.2860      2.00000
    148      -1.2707      2.00000
    149      -1.1889      2.00000
    150      -1.1796      2.00000
    151      -1.0920      2.00000
    152      -1.0395      2.00001
    153      -0.9930      2.00011
    154      -0.9058      2.00722
    155      -0.8505      2.03949
    156      -0.8220      2.06440
    157       3.6014      0.00000
    158       3.6720      0.00000
    159       3.7478      0.00000
    160       3.8136      0.00000
    161       3.8462      0.00000
    162       3.8708      0.00000
    163       3.9497      0.00000
    164       3.9853      0.00000
    165       4.0915      0.00000
    166       4.1520      0.00000
    167       4.2190      0.00000
    168       4.3331      0.00000
    169       4.8229      0.00000
    170       5.2865      0.00000
    171       5.2942      0.00000
    172       5.6495      0.00000
    173       6.0301      0.00000
    174       6.0915      0.00000
    175       6.2624      0.00000
    176       6.3025      0.00000
    177       6.5867      0.00000
    178       6.6027      0.00000
    179       6.7456      0.00000
    180       6.8537      0.00000
    181       6.9326      0.00000
    182       7.0517      0.00000
    183       7.1400      0.00000
    184       7.2962      0.00000
    185       7.4427      0.00000
    186       7.5839      0.00000
    187       7.6260      0.00000
    188       7.8727      0.00000
    189       7.9657      0.00000
    190       7.9947      0.00000
    191       8.1631      0.00000
    192       8.1977      0.00000
    193       8.3437      0.00000
    194       8.4206      0.00000
    195       8.4648      0.00000
    196       8.5284      0.00000
    197       8.6284      0.00000
    198       8.7016      0.00000
    199       8.7897      0.00000
    200       8.9024      0.00000
    201       9.0008      0.00000
    202       9.1239      0.00000
    203       9.1623      0.00000
    204       9.2236      0.00000
    205       9.2469      0.00000
    206       9.2970      0.00000
    207       9.3234      0.00000
    208       9.5384      0.00000
    209       9.6530      0.00000
    210       9.7176      0.00000
    211       9.9642      0.00000
    212      10.0212      0.00000
    213      10.0667      0.00000
    214      10.0987      0.00000
    215      10.1434      0.00000
    216      10.1589      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0121      2.00000
      3     -21.9332      2.00000
      4     -21.9312      2.00000
      5     -21.8987      2.00000
      6     -21.8921      2.00000
      7     -21.8301      2.00000
      8     -21.8232      2.00000
      9     -21.8061      2.00000
     10     -21.7974      2.00000
     11     -21.7857      2.00000
     12     -21.7726      2.00000
     13     -20.0365      2.00000
     14     -20.0329      2.00000
     15     -20.0320      2.00000
     16     -20.0301      2.00000
     17     -19.8130      2.00000
     18     -19.7785      2.00000
     19     -19.6546      2.00000
     20     -19.6466      2.00000
     21     -19.6366      2.00000
     22     -19.6308      2.00000
     23     -19.5340      2.00000
     24     -19.5317      2.00000
     25     -19.4972      2.00000
     26     -19.4770      2.00000
     27     -19.4720      2.00000
     28     -19.4652      2.00000
     29     -14.4677      2.00000
     30     -14.4654      2.00000
     31     -14.4638      2.00000
     32     -14.4614      2.00000
     33      -9.8452      2.00000
     34      -9.7944      2.00000
     35      -9.7740      2.00000
     36      -9.7062      2.00000
     37      -9.6747      2.00000
     38      -9.6380      2.00000
     39      -9.5734      2.00000
     40      -9.5269      2.00000
     41      -9.4230      2.00000
     42      -9.2923      2.00000
     43      -9.2452      2.00000
     44      -9.2044      2.00000
     45      -8.7069      2.00000
     46      -8.6966      2.00000
     47      -8.5779      2.00000
     48      -8.5746      2.00000
     49      -8.4447      2.00000
     50      -8.4284      2.00000
     51      -8.2638      2.00000
     52      -8.2578      2.00000
     53      -8.2115      2.00000
     54      -8.1836      2.00000
     55      -8.0536      2.00000
     56      -7.9372      2.00000
     57      -7.5534      2.00000
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     59      -7.4878      2.00000
     60      -7.4611      2.00000
     61      -7.4229      2.00000
     62      -7.3796      2.00000
     63      -7.3587      2.00000
     64      -7.3419      2.00000
     65      -7.1016      2.00000
     66      -7.0991      2.00000
     67      -7.0721      2.00000
     68      -7.0372      2.00000
     69      -6.7311      2.00000
     70      -6.6746      2.00000
     71      -6.6705      2.00000
     72      -6.6215      2.00000
     73      -6.5953      2.00000
     74      -6.5835      2.00000
     75      -6.4887      2.00000
     76      -6.4854      2.00000
     77      -6.3036      2.00000
     78      -6.3003      2.00000
     79      -6.2243      2.00000
     80      -6.2174      2.00000
     81      -6.0013      2.00000
     82      -5.9194      2.00000
     83      -5.7768      2.00000
     84      -5.7507      2.00000
     85      -5.6537      2.00000
     86      -5.5919      2.00000
     87      -5.5791      2.00000
     88      -5.5471      2.00000
     89      -5.5099      2.00000
     90      -5.4603      2.00000
     91      -5.4099      2.00000
     92      -5.3715      2.00000
     93      -5.2123      2.00000
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     95      -5.0998      2.00000
     96      -5.0973      2.00000
     97      -4.8522      2.00000
     98      -4.8306      2.00000
     99      -4.7713      2.00000
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    150      -1.1451      2.00000
    151      -1.0645      2.00000
    152      -1.0285      2.00001
    153      -1.0067      2.00005
    154      -0.8854      2.01490
    155      -0.8639      2.02833
    156      -0.8228      2.06383
    157       3.5482      0.00000
    158       3.5726      0.00000
    159       3.7204      0.00000
    160       3.7580      0.00000
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    189       7.9336      0.00000
    190       8.0561      0.00000
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    192       8.1272      0.00000
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    194       8.2390      0.00000
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    207       9.5545      0.00000
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    209       9.7505      0.00000
    210       9.8041      0.00000
    211       9.8843      0.00000
    212       9.9215      0.00000
    213       9.9910      0.00000
    214      10.0895      0.00000
    215      10.1248      0.00000
    216      10.2163      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9940      2.00000
      3     -21.9659      2.00000
      4     -21.9526      2.00000
      5     -21.8778      2.00000
      6     -21.8734      2.00000
      7     -21.8429      2.00000
      8     -21.8336      2.00000
      9     -21.8117      2.00000
     10     -21.7993      2.00000
     11     -21.7831      2.00000
     12     -21.7748      2.00000
     13     -20.0353      2.00000
     14     -20.0337      2.00000
     15     -20.0316      2.00000
     16     -20.0302      2.00000
     17     -19.7783      2.00000
     18     -19.7496      2.00000
     19     -19.6995      2.00000
     20     -19.6826      2.00000
     21     -19.6025      2.00000
     22     -19.5988      2.00000
     23     -19.5475      2.00000
     24     -19.5437      2.00000
     25     -19.5057      2.00000
     26     -19.4970      2.00000
     27     -19.4644      2.00000
     28     -19.4638      2.00000
     29     -14.4667      2.00000
     30     -14.4647      2.00000
     31     -14.4643      2.00000
     32     -14.4621      2.00000
     33      -9.8355      2.00000
     34      -9.8052      2.00000
     35      -9.7554      2.00000
     36      -9.7158      2.00000
     37      -9.6383      2.00000
     38      -9.6267      2.00000
     39      -9.5851      2.00000
     40      -9.5596      2.00000
     41      -9.3856      2.00000
     42      -9.2988      2.00000
     43      -9.2662      2.00000
     44      -9.2210      2.00000
     45      -8.7178      2.00000
     46      -8.7058      2.00000
     47      -8.5843      2.00000
     48      -8.5758      2.00000
     49      -8.4108      2.00000
     50      -8.3597      2.00000
     51      -8.3020      2.00000
     52      -8.2767      2.00000
     53      -8.2101      2.00000
     54      -8.1346      2.00000
     55      -8.1130      2.00000
     56      -7.9856      2.00000
     57      -7.5383      2.00000
     58      -7.5191      2.00000
     59      -7.4915      2.00000
     60      -7.4691      2.00000
     61      -7.3981      2.00000
     62      -7.3759      2.00000
     63      -7.3627      2.00000
     64      -7.3445      2.00000
     65      -7.0973      2.00000
     66      -7.0897      2.00000
     67      -7.0765      2.00000
     68      -7.0468      2.00000
     69      -6.7522      2.00000
     70      -6.6884      2.00000
     71      -6.6778      2.00000
     72      -6.6443      2.00000
     73      -6.5739      2.00000
     74      -6.5547      2.00000
     75      -6.4752      2.00000
     76      -6.4293      2.00000
     77      -6.3191      2.00000
     78      -6.3089      2.00000
     79      -6.2446      2.00000
     80      -6.2016      2.00000
     81      -5.9880      2.00000
     82      -5.9255      2.00000
     83      -5.8099      2.00000
     84      -5.7782      2.00000
     85      -5.6402      2.00000
     86      -5.6081      2.00000
     87      -5.5735      2.00000
     88      -5.5394      2.00000
     89      -5.5028      2.00000
     90      -5.4838      2.00000
     91      -5.4156      2.00000
     92      -5.3641      2.00000
     93      -5.2237      2.00000
     94      -5.1641      2.00000
     95      -5.1184      2.00000
     96      -5.1046      2.00000
     97      -4.8883      2.00000
     98      -4.8299      2.00000
     99      -4.7760      2.00000
    100      -4.7388      2.00000
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    157       3.5947      0.00000
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    196       8.4781      0.00000
    197       8.6127      0.00000
    198       8.6645      0.00000
    199       8.8262      0.00000
    200       8.9432      0.00000
    201       9.0514      0.00000
    202       9.1138      0.00000
    203       9.1679      0.00000
    204       9.2744      0.00000
    205       9.3034      0.00000
    206       9.4123      0.00000
    207       9.5104      0.00000
    208       9.5720      0.00000
    209       9.6601      0.00000
    210       9.7452      0.00000
    211       9.8150      0.00000
    212       9.8996      0.00000
    213       9.9866      0.00000
    214      10.0324      0.00000
    215      10.1082      0.00000
    216      10.1507      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0431      2.00000
      2     -22.0048      2.00000
      3     -21.9828      2.00000
      4     -21.9605      2.00000
      5     -21.8559      2.00000
      6     -21.8516      2.00000
      7     -21.8356      2.00000
      8     -21.8291      2.00000
      9     -21.8064      2.00000
     10     -21.7975      2.00000
     11     -21.7797      2.00000
     12     -21.7700      2.00000
     13     -20.0388      2.00000
     14     -20.0342      2.00000
     15     -20.0329      2.00000
     16     -20.0308      2.00000
     17     -19.8035      2.00000
     18     -19.7601      2.00000
     19     -19.7129      2.00000
     20     -19.6908      2.00000
     21     -19.5772      2.00000
     22     -19.5591      2.00000
     23     -19.5499      2.00000
     24     -19.5416      2.00000
     25     -19.5141      2.00000
     26     -19.4865      2.00000
     27     -19.4725      2.00000
     28     -19.4673      2.00000
     29     -14.4679      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4614      2.00000
     33      -9.9209      2.00000
     34      -9.8910      2.00000
     35      -9.8386      2.00000
     36      -9.8099      2.00000
     37      -9.7196      2.00000
     38      -9.6567      2.00000
     39      -9.6432      2.00000
     40      -9.6178      2.00000
     41      -9.2400      2.00000
     42      -9.1821      2.00000
     43      -9.0573      2.00000
     44      -9.0252      2.00000
     45      -8.6118      2.00000
     46      -8.6026      2.00000
     47      -8.5881      2.00000
     48      -8.5778      2.00000
     49      -8.4772      2.00000
     50      -8.4169      2.00000
     51      -8.3000      2.00000
     52      -8.2584      2.00000
     53      -8.2425      2.00000
     54      -8.1906      2.00000
     55      -8.1104      2.00000
     56      -7.9640      2.00000
     57      -7.5910      2.00000
     58      -7.5275      2.00000
     59      -7.4517      2.00000
     60      -7.4185      2.00000
     61      -7.4173      2.00000
     62      -7.3908      2.00000
     63      -7.3853      2.00000
     64      -7.3540      2.00000
     65      -7.1428      2.00000
     66      -7.1293      2.00000
     67      -7.0793      2.00000
     68      -7.0572      2.00000
     69      -6.7836      2.00000
     70      -6.7302      2.00000
     71      -6.6836      2.00000
     72      -6.6362      2.00000
     73      -6.5882      2.00000
     74      -6.5623      2.00000
     75      -6.4217      2.00000
     76      -6.3939      2.00000
     77      -6.3057      2.00000
     78      -6.2458      2.00000
     79      -6.2118      2.00000
     80      -6.1379      2.00000
     81      -5.9817      2.00000
     82      -5.8485      2.00000
     83      -5.8421      2.00000
     84      -5.7263      2.00000
     85      -5.6895      2.00000
     86      -5.6155      2.00000
     87      -5.5822      2.00000
     88      -5.5565      2.00000
     89      -5.5072      2.00000
     90      -5.4905      2.00000
     91      -5.4279      2.00000
     92      -5.4157      2.00000
     93      -5.1939      2.00000
     94      -5.1614      2.00000
     95      -5.1482      2.00000
     96      -5.0743      2.00000
     97      -4.8648      2.00000
     98      -4.8116      2.00000
     99      -4.7858      2.00000
    100      -4.6901      2.00000
    101      -4.6794      2.00000
    102      -4.6268      2.00000
    103      -4.6242      2.00000
    104      -4.5686      2.00000
    105      -4.5652      2.00000
    106      -4.5118      2.00000
    107      -4.4953      2.00000
    108      -4.4377      2.00000
    109      -4.2512      2.00000
    110      -4.2297      2.00000
    111      -4.1598      2.00000
    112      -4.1439      2.00000
    113      -4.1035      2.00000
    114      -4.0450      2.00000
    115      -4.0247      2.00000
    116      -3.9784      2.00000
    117      -3.6309      2.00000
    118      -3.2884      2.00000
    119      -3.2716      2.00000
    120      -3.1072      2.00000
    121      -2.6448      2.00000
    122      -2.6419      2.00000
    123      -2.5921      2.00000
    124      -2.5400      2.00000
    125      -2.4786      2.00000
    126      -2.4323      2.00000
    127      -2.3998      2.00000
    128      -2.3952      2.00000
    129      -2.3097      2.00000
    130      -2.2701      2.00000
    131      -2.2415      2.00000
    132      -2.2000      2.00000
    133      -2.1935      2.00000
    134      -2.1643      2.00000
    135      -2.1448      2.00000
    136      -2.1191      2.00000
    137      -2.0765      2.00000
    138      -2.0135      2.00000
    139      -1.9754      2.00000
    140      -1.8602      2.00000
    141      -1.8557      2.00000
    142      -1.7268      2.00000
    143      -1.6652      2.00000
    144      -1.6595      2.00000
    145      -1.3648      2.00000
    146      -1.2941      2.00000
    147      -1.2855      2.00000
    148      -1.2711      2.00000
    149      -1.1886      2.00000
    150      -1.1798      2.00000
    151      -1.0922      2.00000
    152      -1.0400      2.00001
    153      -0.9925      2.00011
    154      -0.9056      2.00727
    155      -0.8506      2.03943
    156      -0.8220      2.06443
    157       3.6013      0.00000
    158       3.6721      0.00000
    159       3.7479      0.00000
    160       3.8140      0.00000
    161       3.8457      0.00000
    162       3.8706      0.00000
    163       3.9498      0.00000
    164       3.9852      0.00000
    165       4.0916      0.00000
    166       4.1521      0.00000
    167       4.2191      0.00000
    168       4.3331      0.00000
    169       4.8226      0.00000
    170       5.2865      0.00000
    171       5.2942      0.00000
    172       5.6499      0.00000
    173       6.0307      0.00000
    174       6.0919      0.00000
    175       6.2617      0.00000
    176       6.3008      0.00000
    177       6.5864      0.00000
    178       6.6038      0.00000
    179       6.7469      0.00000
    180       6.8537      0.00000
    181       6.9325      0.00000
    182       7.0519      0.00000
    183       7.1390      0.00000
    184       7.2963      0.00000
    185       7.4428      0.00000
    186       7.5839      0.00000
    187       7.6265      0.00000
    188       7.8720      0.00000
    189       7.9650      0.00000
    190       7.9950      0.00000
    191       8.1634      0.00000
    192       8.1966      0.00000
    193       8.3450      0.00000
    194       8.4203      0.00000
    195       8.4656      0.00000
    196       8.5281      0.00000
    197       8.6280      0.00000
    198       8.7001      0.00000
    199       8.7919      0.00000
    200       8.9025      0.00000
    201       9.0009      0.00000
    202       9.1239      0.00000
    203       9.1619      0.00000
    204       9.2236      0.00000
    205       9.2469      0.00000
    206       9.2977      0.00000
    207       9.3228      0.00000
    208       9.5382      0.00000
    209       9.6533      0.00000
    210       9.7178      0.00000
    211       9.9639      0.00000
    212      10.0202      0.00000
    213      10.0676      0.00000
    214      10.0989      0.00000
    215      10.1426      0.00000
    216      10.1581      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0169      2.00000
      2     -21.9941      2.00000
      3     -21.9661      2.00000
      4     -21.9529      2.00000
      5     -21.8764      2.00000
      6     -21.8751      2.00000
      7     -21.8407      2.00000
      8     -21.8350      2.00000
      9     -21.8114      2.00000
     10     -21.8000      2.00000
     11     -21.7835      2.00000
     12     -21.7743      2.00000
     13     -20.0355      2.00000
     14     -20.0334      2.00000
     15     -20.0316      2.00000
     16     -20.0303      2.00000
     17     -19.7779      2.00000
     18     -19.7497      2.00000
     19     -19.6999      2.00000
     20     -19.6832      2.00000
     21     -19.6019      2.00000
     22     -19.5989      2.00000
     23     -19.5464      2.00000
     24     -19.5443      2.00000
     25     -19.5036      2.00000
     26     -19.4994      2.00000
     27     -19.4685      2.00000
     28     -19.4599      2.00000
     29     -14.4667      2.00000
     30     -14.4648      2.00000
     31     -14.4642      2.00000
     32     -14.4621      2.00000
     33      -9.8355      2.00000
     34      -9.8052      2.00000
     35      -9.7556      2.00000
     36      -9.7155      2.00000
     37      -9.6386      2.00000
     38      -9.6268      2.00000
     39      -9.5850      2.00000
     40      -9.5595      2.00000
     41      -9.3856      2.00000
     42      -9.2992      2.00000
     43      -9.2658      2.00000
     44      -9.2208      2.00000
     45      -8.7172      2.00000
     46      -8.7063      2.00000
     47      -8.5843      2.00000
     48      -8.5761      2.00000
     49      -8.4109      2.00000
     50      -8.3592      2.00000
     51      -8.3022      2.00000
     52      -8.2768      2.00000
     53      -8.2101      2.00000
     54      -8.1346      2.00000
     55      -8.1128      2.00000
     56      -7.9866      2.00000
     57      -7.5371      2.00000
     58      -7.5186      2.00000
     59      -7.4925      2.00000
     60      -7.4686      2.00000
     61      -7.3985      2.00000
     62      -7.3758      2.00000
     63      -7.3631      2.00000
     64      -7.3441      2.00000
     65      -7.0976      2.00000
     66      -7.0910      2.00000
     67      -7.0745      2.00000
     68      -7.0472      2.00000
     69      -6.7518      2.00000
     70      -6.6886      2.00000
     71      -6.6773      2.00000
     72      -6.6434      2.00000
     73      -6.5741      2.00000
     74      -6.5547      2.00000
     75      -6.4761      2.00000
     76      -6.4288      2.00000
     77      -6.3222      2.00000
     78      -6.3088      2.00000
     79      -6.2442      2.00000
     80      -6.1997      2.00000
     81      -5.9876      2.00000
     82      -5.9260      2.00000
     83      -5.8102      2.00000
     84      -5.7777      2.00000
     85      -5.6409      2.00000
     86      -5.6077      2.00000
     87      -5.5731      2.00000
     88      -5.5392      2.00000
     89      -5.5026      2.00000
     90      -5.4844      2.00000
     91      -5.4160      2.00000
     92      -5.3636      2.00000
     93      -5.2233      2.00000
     94      -5.1642      2.00000
     95      -5.1187      2.00000
     96      -5.1045      2.00000
     97      -4.8882      2.00000
     98      -4.8302      2.00000
     99      -4.7763      2.00000
    100      -4.7385      2.00000
    101      -4.6968      2.00000
    102      -4.6694      2.00000
    103      -4.6254      2.00000
    104      -4.6131      2.00000
    105      -4.5838      2.00000
    106      -4.5139      2.00000
    107      -4.4629      2.00000
    108      -4.4263      2.00000
    109      -4.2665      2.00000
    110      -4.2485      2.00000
    111      -4.2411      2.00000
    112      -4.2170      2.00000
    113      -4.1157      2.00000
    114      -4.0412      2.00000
    115      -4.0115      2.00000
    116      -3.8825      2.00000
    117      -3.3345      2.00000
    118      -3.1309      2.00000
    119      -2.9360      2.00000
    120      -2.8818      2.00000
    121      -2.8039      2.00000
    122      -2.7629      2.00000
    123      -2.6219      2.00000
    124      -2.5362      2.00000
    125      -2.4787      2.00000
    126      -2.4231      2.00000
    127      -2.3660      2.00000
    128      -2.3338      2.00000
    129      -2.2978      2.00000
    130      -2.2729      2.00000
    131      -2.2434      2.00000
    132      -2.2114      2.00000
    133      -2.1744      2.00000
    134      -2.1128      2.00000
    135      -2.0781      2.00000
    136      -2.0485      2.00000
    137      -2.0129      2.00000
    138      -1.9910      2.00000
    139      -1.9613      2.00000
    140      -1.9284      2.00000
    141      -1.8616      2.00000
    142      -1.8008      2.00000
    143      -1.7556      2.00000
    144      -1.7390      2.00000
    145      -1.4827      2.00000
    146      -1.4483      2.00000
    147      -1.3480      2.00000
    148      -1.2884      2.00000
    149      -1.2337      2.00000
    150      -1.1694      2.00000
    151      -1.1341      2.00000
    152      -1.1056      2.00000
    153      -0.9560      2.00079
    154      -0.8918      2.01200
    155      -0.8303      2.05789
    156      -0.7745      2.02706
    157       3.5954      0.00000
    158       3.6398      0.00000
    159       3.7000      0.00000
    160       3.7604      0.00000
    161       3.8255      0.00000
    162       3.8741      0.00000
    163       3.9039      0.00000
    164       3.9471      0.00000
    165       4.1300      0.00000
    166       4.2133      0.00000
    167       4.2615      0.00000
    168       4.3302      0.00000
    169       5.0676      0.00000
    170       5.4348      0.00000
    171       5.5029      0.00000
    172       5.7121      0.00000
    173       5.8473      0.00000
    174       5.9906      0.00000
    175       6.0461      0.00000
    176       6.1662      0.00000
    177       6.3459      0.00000
    178       6.3966      0.00000
    179       6.4613      0.00000
    180       6.6041      0.00000
    181       7.0563      0.00000
    182       7.1058      0.00000
    183       7.2681      0.00000
    184       7.3403      0.00000
    185       7.6647      0.00000
    186       7.7636      0.00000
    187       7.8525      0.00000
    188       7.9514      0.00000
    189       8.0360      0.00000
    190       8.0692      0.00000
    191       8.1404      0.00000
    192       8.2211      0.00000
    193       8.3413      0.00000
    194       8.3695      0.00000
    195       8.4284      0.00000
    196       8.4788      0.00000
    197       8.6125      0.00000
    198       8.6649      0.00000
    199       8.8260      0.00000
    200       8.9432      0.00000
    201       9.0514      0.00000
    202       9.1138      0.00000
    203       9.1670      0.00000
    204       9.2745      0.00000
    205       9.3032      0.00000
    206       9.4119      0.00000
    207       9.5106      0.00000
    208       9.5721      0.00000
    209       9.6613      0.00000
    210       9.7457      0.00000
    211       9.8148      0.00000
    212       9.8989      0.00000
    213       9.9859      0.00000
    214      10.0337      0.00000
    215      10.1088      0.00000
    216      10.1500      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0120      2.00000
      3     -21.9333      2.00000
      4     -21.9311      2.00000
      5     -21.8995      2.00000
      6     -21.8917      2.00000
      7     -21.8283      2.00000
      8     -21.8241      2.00000
      9     -21.8064      2.00000
     10     -21.7975      2.00000
     11     -21.7870      2.00000
     12     -21.7717      2.00000
     13     -20.0365      2.00000
     14     -20.0328      2.00000
     15     -20.0322      2.00000
     16     -20.0300      2.00000
     17     -19.8131      2.00000
     18     -19.7783      2.00000
     19     -19.6550      2.00000
     20     -19.6465      2.00000
     21     -19.6367      2.00000
     22     -19.6307      2.00000
     23     -19.5348      2.00000
     24     -19.5303      2.00000
     25     -19.4982      2.00000
     26     -19.4767      2.00000
     27     -19.4719      2.00000
     28     -19.4651      2.00000
     29     -14.4677      2.00000
     30     -14.4654      2.00000
     31     -14.4638      2.00000
     32     -14.4614      2.00000
     33      -9.8450      2.00000
     34      -9.7947      2.00000
     35      -9.7741      2.00000
     36      -9.7057      2.00000
     37      -9.6745      2.00000
     38      -9.6381      2.00000
     39      -9.5740      2.00000
     40      -9.5268      2.00000
     41      -9.4225      2.00000
     42      -9.2928      2.00000
     43      -9.2455      2.00000
     44      -9.2039      2.00000
     45      -8.7072      2.00000
     46      -8.6963      2.00000
     47      -8.5780      2.00000
     48      -8.5743      2.00000
     49      -8.4443      2.00000
     50      -8.4288      2.00000
     51      -8.2640      2.00000
     52      -8.2581      2.00000
     53      -8.2116      2.00000
     54      -8.1832      2.00000
     55      -8.0534      2.00000
     56      -7.9376      2.00000
     57      -7.5530      2.00000
     58      -7.5173      2.00000
     59      -7.4883      2.00000
     60      -7.4612      2.00000
     61      -7.4227      2.00000
     62      -7.3791      2.00000
     63      -7.3587      2.00000
     64      -7.3420      2.00000
     65      -7.1017      2.00000
     66      -7.0990      2.00000
     67      -7.0725      2.00000
     68      -7.0369      2.00000
     69      -6.7314      2.00000
     70      -6.6748      2.00000
     71      -6.6700      2.00000
     72      -6.6212      2.00000
     73      -6.5949      2.00000
     74      -6.5837      2.00000
     75      -6.4888      2.00000
     76      -6.4862      2.00000
     77      -6.3041      2.00000
     78      -6.2995      2.00000
     79      -6.2246      2.00000
     80      -6.2170      2.00000
     81      -6.0011      2.00000
     82      -5.9199      2.00000
     83      -5.7774      2.00000
     84      -5.7500      2.00000
     85      -5.6534      2.00000
     86      -5.5925      2.00000
     87      -5.5796      2.00000
     88      -5.5467      2.00000
     89      -5.5101      2.00000
     90      -5.4585      2.00000
     91      -5.4113      2.00000
     92      -5.3717      2.00000
     93      -5.2119      2.00000
     94      -5.1961      2.00000
     95      -5.1001      2.00000
     96      -5.0970      2.00000
     97      -4.8520      2.00000
     98      -4.8307      2.00000
     99      -4.7714      2.00000
    100      -4.7233      2.00000
    101      -4.6760      2.00000
    102      -4.6629      2.00000
    103      -4.6126      2.00000
    104      -4.5615      2.00000
    105      -4.5482      2.00000
    106      -4.5125      2.00000
    107      -4.4856      2.00000
    108      -4.4493      2.00000
    109      -4.2622      2.00000
    110      -4.2412      2.00000
    111      -4.2063      2.00000
    112      -4.2031      2.00000
    113      -4.1600      2.00000
    114      -4.0613      2.00000
    115      -4.0589      2.00000
    116      -4.0028      2.00000
    117      -3.4911      2.00000
    118      -3.2126      2.00000
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    120      -2.9921      2.00000
    121      -2.6183      2.00000
    122      -2.6130      2.00000
    123      -2.5436      2.00000
    124      -2.5336      2.00000
    125      -2.4465      2.00000
    126      -2.4222      2.00000
    127      -2.4095      2.00000
    128      -2.3028      2.00000
    129      -2.3023      2.00000
    130      -2.2638      2.00000
    131      -2.2497      2.00000
    132      -2.1935      2.00000
    133      -2.1838      2.00000
    134      -2.1652      2.00000
    135      -2.1165      2.00000
    136      -2.1051      2.00000
    137      -2.0170      2.00000
    138      -2.0166      2.00000
    139      -1.9463      2.00000
    140      -1.9216      2.00000
    141      -1.8363      2.00000
    142      -1.8176      2.00000
    143      -1.7746      2.00000
    144      -1.7223      2.00000
    145      -1.4770      2.00000
    146      -1.4475      2.00000
    147      -1.2751      2.00000
    148      -1.2676      2.00000
    149      -1.1787      2.00000
    150      -1.1453      2.00000
    151      -1.0647      2.00000
    152      -1.0285      2.00001
    153      -1.0070      2.00005
    154      -0.8854      2.01491
    155      -0.8639      2.02835
    156      -0.8228      2.06388
    157       3.5480      0.00000
    158       3.5728      0.00000
    159       3.7198      0.00000
    160       3.7589      0.00000
    161       3.8001      0.00000
    162       3.8589      0.00000
    163       3.9230      0.00000
    164       3.9590      0.00000
    165       4.1947      0.00000
    166       4.2063      0.00000
    167       4.2892      0.00000
    168       4.3665      0.00000
    169       4.9101      0.00000
    170       5.3487      0.00000
    171       5.5830      0.00000
    172       5.7685      0.00000
    173       6.0287      0.00000
    174       6.1442      0.00000
    175       6.1577      0.00000
    176       6.3172      0.00000
    177       6.3363      0.00000
    178       6.4092      0.00000
    179       6.5734      0.00000
    180       6.7110      0.00000
    181       6.9489      0.00000
    182       6.9752      0.00000
    183       7.1232      0.00000
    184       7.1959      0.00000
    185       7.6628      0.00000
    186       7.6807      0.00000
    187       7.8112      0.00000
    188       7.9211      0.00000
    189       7.9334      0.00000
    190       8.0564      0.00000
    191       8.0917      0.00000
    192       8.1272      0.00000
    193       8.2221      0.00000
    194       8.2395      0.00000
    195       8.3937      0.00000
    196       8.5064      0.00000
    197       8.5403      0.00000
    198       8.6676      0.00000
    199       8.8118      0.00000
    200       8.8982      0.00000
    201       8.9011      0.00000
    202       9.0835      0.00000
    203       9.1811      0.00000
    204       9.2042      0.00000
    205       9.2532      0.00000
    206       9.4712      0.00000
    207       9.5540      0.00000
    208       9.6824      0.00000
    209       9.7508      0.00000
    210       9.8044      0.00000
    211       9.8832      0.00000
    212       9.9220      0.00000
    213       9.9911      0.00000
    214      10.0891      0.00000
    215      10.1240      0.00000
    216      10.2170      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0169      2.00000
      2     -21.9940      2.00000
      3     -21.9662      2.00000
      4     -21.9529      2.00000
      5     -21.8781      2.00000
      6     -21.8733      2.00000
      7     -21.8421      2.00000
      8     -21.8332      2.00000
      9     -21.8106      2.00000
     10     -21.8011      2.00000
     11     -21.7846      2.00000
     12     -21.7733      2.00000
     13     -20.0353      2.00000
     14     -20.0335      2.00000
     15     -20.0318      2.00000
     16     -20.0302      2.00000
     17     -19.7780      2.00000
     18     -19.7495      2.00000
     19     -19.7001      2.00000
     20     -19.6831      2.00000
     21     -19.6021      2.00000
     22     -19.5987      2.00000
     23     -19.5467      2.00000
     24     -19.5439      2.00000
     25     -19.5037      2.00000
     26     -19.4996      2.00000
     27     -19.4685      2.00000
     28     -19.4598      2.00000
     29     -14.4667      2.00000
     30     -14.4647      2.00000
     31     -14.4644      2.00000
     32     -14.4621      2.00000
     33      -9.8351      2.00000
     34      -9.8057      2.00000
     35      -9.7558      2.00000
     36      -9.7152      2.00000
     37      -9.6383      2.00000
     38      -9.6261      2.00000
     39      -9.5859      2.00000
     40      -9.5595      2.00000
     41      -9.3852      2.00000
     42      -9.2997      2.00000
     43      -9.2664      2.00000
     44      -9.2202      2.00000
     45      -8.7174      2.00000
     46      -8.7062      2.00000
     47      -8.5839      2.00000
     48      -8.5762      2.00000
     49      -8.4110      2.00000
     50      -8.3588      2.00000
     51      -8.3024      2.00000
     52      -8.2768      2.00000
     53      -8.2108      2.00000
     54      -8.1338      2.00000
     55      -8.1131      2.00000
     56      -7.9866      2.00000
     57      -7.5368      2.00000
     58      -7.5187      2.00000
     59      -7.4927      2.00000
     60      -7.4690      2.00000
     61      -7.3985      2.00000
     62      -7.3755      2.00000
     63      -7.3623      2.00000
     64      -7.3450      2.00000
     65      -7.0970      2.00000
     66      -7.0902      2.00000
     67      -7.0762      2.00000
     68      -7.0468      2.00000
     69      -6.7520      2.00000
     70      -6.6882      2.00000
     71      -6.6767      2.00000
     72      -6.6444      2.00000
     73      -6.5746      2.00000
     74      -6.5546      2.00000
     75      -6.4750      2.00000
     76      -6.4297      2.00000
     77      -6.3218      2.00000
     78      -6.3087      2.00000
     79      -6.2438      2.00000
     80      -6.2004      2.00000
     81      -5.9869      2.00000
     82      -5.9260      2.00000
     83      -5.8109      2.00000
     84      -5.7777      2.00000
     85      -5.6408      2.00000
     86      -5.6086      2.00000
     87      -5.5734      2.00000
     88      -5.5390      2.00000
     89      -5.5025      2.00000
     90      -5.4829      2.00000
     91      -5.4163      2.00000
     92      -5.3641      2.00000
     93      -5.2238      2.00000
     94      -5.1636      2.00000
     95      -5.1188      2.00000
     96      -5.1046      2.00000
     97      -4.8880      2.00000
     98      -4.8300      2.00000
     99      -4.7766      2.00000
    100      -4.7384      2.00000
    101      -4.6967      2.00000
    102      -4.6696      2.00000
    103      -4.6253      2.00000
    104      -4.6130      2.00000
    105      -4.5838      2.00000
    106      -4.5139      2.00000
    107      -4.4629      2.00000
    108      -4.4264      2.00000
    109      -4.2664      2.00000
    110      -4.2485      2.00000
    111      -4.2415      2.00000
    112      -4.2167      2.00000
    113      -4.1153      2.00000
    114      -4.0415      2.00000
    115      -4.0115      2.00000
    116      -3.8824      2.00000
    117      -3.3347      2.00000
    118      -3.1309      2.00000
    119      -2.9361      2.00000
    120      -2.8812      2.00000
    121      -2.8037      2.00000
    122      -2.7637      2.00000
    123      -2.6225      2.00000
    124      -2.5354      2.00000
    125      -2.4786      2.00000
    126      -2.4232      2.00000
    127      -2.3662      2.00000
    128      -2.3340      2.00000
    129      -2.2971      2.00000
    130      -2.2724      2.00000
    131      -2.2429      2.00000
    132      -2.2126      2.00000
    133      -2.1747      2.00000
    134      -2.1129      2.00000
    135      -2.0780      2.00000
    136      -2.0485      2.00000
    137      -2.0135      2.00000
    138      -1.9908      2.00000
    139      -1.9606      2.00000
    140      -1.9287      2.00000
    141      -1.8616      2.00000
    142      -1.8007      2.00000
    143      -1.7546      2.00000
    144      -1.7399      2.00000
    145      -1.4826      2.00000
    146      -1.4482      2.00000
    147      -1.3482      2.00000
    148      -1.2885      2.00000
    149      -1.2338      2.00000
    150      -1.1693      2.00000
    151      -1.1344      2.00000
    152      -1.1054      2.00000
    153      -0.9558      2.00080
    154      -0.8916      2.01207
    155      -0.8306      2.05760
    156      -0.7745      2.02703
    157       3.5951      0.00000
    158       3.6396      0.00000
    159       3.7003      0.00000
    160       3.7614      0.00000
    161       3.8255      0.00000
    162       3.8734      0.00000
    163       3.9042      0.00000
    164       3.9466      0.00000
    165       4.1294      0.00000
    166       4.2142      0.00000
    167       4.2615      0.00000
    168       4.3301      0.00000
    169       5.0677      0.00000
    170       5.4347      0.00000
    171       5.5030      0.00000
    172       5.7118      0.00000
    173       5.8466      0.00000
    174       5.9909      0.00000
    175       6.0469      0.00000
    176       6.1659      0.00000
    177       6.3454      0.00000
    178       6.3969      0.00000
    179       6.4611      0.00000
    180       6.6045      0.00000
    181       7.0560      0.00000
    182       7.1059      0.00000
    183       7.2683      0.00000
    184       7.3398      0.00000
    185       7.6647      0.00000
    186       7.7635      0.00000
    187       7.8534      0.00000
    188       7.9506      0.00000
    189       8.0370      0.00000
    190       8.0694      0.00000
    191       8.1407      0.00000
    192       8.2200      0.00000
    193       8.3416      0.00000
    194       8.3691      0.00000
    195       8.4283      0.00000
    196       8.4788      0.00000
    197       8.6126      0.00000
    198       8.6646      0.00000
    199       8.8263      0.00000
    200       8.9426      0.00000
    201       9.0513      0.00000
    202       9.1137      0.00000
    203       9.1672      0.00000
    204       9.2754      0.00000
    205       9.3037      0.00000
    206       9.4122      0.00000
    207       9.5100      0.00000
    208       9.5716      0.00000
    209       9.6613      0.00000
    210       9.7459      0.00000
    211       9.8142      0.00000
    212       9.8987      0.00000
    213       9.9859      0.00000
    214      10.0327      0.00000
    215      10.1081      0.00000
    216      10.1506      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9939      2.00000
      3     -21.9660      2.00000
      4     -21.9526      2.00000
      5     -21.8768      2.00000
      6     -21.8752      2.00000
      7     -21.8408      2.00000
      8     -21.8348      2.00000
      9     -21.8113      2.00000
     10     -21.8000      2.00000
     11     -21.7836      2.00000
     12     -21.7742      2.00000
     13     -20.0354      2.00000
     14     -20.0334      2.00000
     15     -20.0318      2.00000
     16     -20.0302      2.00000
     17     -19.7784      2.00000
     18     -19.7494      2.00000
     19     -19.6997      2.00000
     20     -19.6825      2.00000
     21     -19.6021      2.00000
     22     -19.5993      2.00000
     23     -19.5463      2.00000
     24     -19.5447      2.00000
     25     -19.5062      2.00000
     26     -19.4967      2.00000
     27     -19.4644      2.00000
     28     -19.4638      2.00000
     29     -14.4667      2.00000
     30     -14.4648      2.00000
     31     -14.4643      2.00000
     32     -14.4621      2.00000
     33      -9.8352      2.00000
     34      -9.8056      2.00000
     35      -9.7557      2.00000
     36      -9.7152      2.00000
     37      -9.6385      2.00000
     38      -9.6264      2.00000
     39      -9.5856      2.00000
     40      -9.5594      2.00000
     41      -9.3851      2.00000
     42      -9.2993      2.00000
     43      -9.2669      2.00000
     44      -9.2203      2.00000
     45      -8.7178      2.00000
     46      -8.7057      2.00000
     47      -8.5846      2.00000
     48      -8.5757      2.00000
     49      -8.4108      2.00000
     50      -8.3597      2.00000
     51      -8.3020      2.00000
     52      -8.2767      2.00000
     53      -8.2101      2.00000
     54      -8.1342      2.00000
     55      -8.1127      2.00000
     56      -7.9860      2.00000
     57      -7.5387      2.00000
     58      -7.5195      2.00000
     59      -7.4917      2.00000
     60      -7.4683      2.00000
     61      -7.3988      2.00000
     62      -7.3749      2.00000
     63      -7.3635      2.00000
     64      -7.3438      2.00000
     65      -7.0977      2.00000
     66      -7.0906      2.00000
     67      -7.0752      2.00000
     68      -7.0468      2.00000
     69      -6.7524      2.00000
     70      -6.6882      2.00000
     71      -6.6775      2.00000
     72      -6.6447      2.00000
     73      -6.5740      2.00000
     74      -6.5540      2.00000
     75      -6.4754      2.00000
     76      -6.4293      2.00000
     77      -6.3224      2.00000
     78      -6.3060      2.00000
     79      -6.2442      2.00000
     80      -6.2019      2.00000
     81      -5.9880      2.00000
     82      -5.9250      2.00000
     83      -5.8104      2.00000
     84      -5.7779      2.00000
     85      -5.6407      2.00000
     86      -5.6078      2.00000
     87      -5.5734      2.00000
     88      -5.5396      2.00000
     89      -5.5022      2.00000
     90      -5.4838      2.00000
     91      -5.4158      2.00000
     92      -5.3648      2.00000
     93      -5.2234      2.00000
     94      -5.1636      2.00000
     95      -5.1191      2.00000
     96      -5.1042      2.00000
     97      -4.8882      2.00000
     98      -4.8298      2.00000
     99      -4.7762      2.00000
    100      -4.7386      2.00000
    101      -4.6969      2.00000
    102      -4.6693      2.00000
    103      -4.6252      2.00000
    104      -4.6128      2.00000
    105      -4.5838      2.00000
    106      -4.5141      2.00000
    107      -4.4629      2.00000
    108      -4.4264      2.00000
    109      -4.2663      2.00000
    110      -4.2485      2.00000
    111      -4.2411      2.00000
    112      -4.2173      2.00000
    113      -4.1157      2.00000
    114      -4.0411      2.00000
    115      -4.0121      2.00000
    116      -3.8821      2.00000
    117      -3.3347      2.00000
    118      -3.1306      2.00000
    119      -2.9351      2.00000
    120      -2.8808      2.00000
    121      -2.8045      2.00000
    122      -2.7642      2.00000
    123      -2.6223      2.00000
    124      -2.5363      2.00000
    125      -2.4777      2.00000
    126      -2.4234      2.00000
    127      -2.3659      2.00000
    128      -2.3339      2.00000
    129      -2.2975      2.00000
    130      -2.2733      2.00000
    131      -2.2435      2.00000
    132      -2.2119      2.00000
    133      -2.1747      2.00000
    134      -2.1129      2.00000
    135      -2.0785      2.00000
    136      -2.0491      2.00000
    137      -2.0126      2.00000
    138      -1.9908      2.00000
    139      -1.9615      2.00000
    140      -1.9288      2.00000
    141      -1.8615      2.00000
    142      -1.8006      2.00000
    143      -1.7549      2.00000
    144      -1.7387      2.00000
    145      -1.4828      2.00000
    146      -1.4483      2.00000
    147      -1.3477      2.00000
    148      -1.2884      2.00000
    149      -1.2344      2.00000
    150      -1.1690      2.00000
    151      -1.1339      2.00000
    152      -1.1052      2.00000
    153      -0.9558      2.00080
    154      -0.8918      2.01199
    155      -0.8306      2.05763
    156      -0.7748      2.02792
    157       3.5943      0.00000
    158       3.6406      0.00000
    159       3.7015      0.00000
    160       3.7605      0.00000
    161       3.8234      0.00000
    162       3.8756      0.00000
    163       3.9041      0.00000
    164       3.9463      0.00000
    165       4.1292      0.00000
    166       4.2136      0.00000
    167       4.2622      0.00000
    168       4.3301      0.00000
    169       5.0672      0.00000
    170       5.4354      0.00000
    171       5.5026      0.00000
    172       5.7120      0.00000
    173       5.8474      0.00000
    174       5.9902      0.00000
    175       6.0463      0.00000
    176       6.1671      0.00000
    177       6.3454      0.00000
    178       6.3969      0.00000
    179       6.4608      0.00000
    180       6.6043      0.00000
    181       7.0565      0.00000
    182       7.1049      0.00000
    183       7.2688      0.00000
    184       7.3397      0.00000
    185       7.6648      0.00000
    186       7.7637      0.00000
    187       7.8531      0.00000
    188       7.9512      0.00000
    189       8.0367      0.00000
    190       8.0686      0.00000
    191       8.1401      0.00000
    192       8.2212      0.00000
    193       8.3412      0.00000
    194       8.3693      0.00000
    195       8.4279      0.00000
    196       8.4791      0.00000
    197       8.6128      0.00000
    198       8.6647      0.00000
    199       8.8262      0.00000
    200       8.9432      0.00000
    201       9.0515      0.00000
    202       9.1143      0.00000
    203       9.1672      0.00000
    204       9.2749      0.00000
    205       9.3022      0.00000
    206       9.4119      0.00000
    207       9.5105      0.00000
    208       9.5719      0.00000
    209       9.6614      0.00000
    210       9.7459      0.00000
    211       9.8145      0.00000
    212       9.8991      0.00000
    213       9.9859      0.00000
    214      10.0335      0.00000
    215      10.1078      0.00000
    216      10.1511      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.966 -15.840   0.100   0.037   0.031  -0.126  -0.047  -0.039
-15.840  19.377  -0.128  -0.047  -0.039   0.161   0.060   0.049
  0.100  -0.128  -9.509  -0.017  -0.070  11.622   0.023   0.093
  0.037  -0.047  -0.017  -9.408  -0.030   0.023  11.487   0.040
  0.031  -0.039  -0.070  -0.030  -9.403   0.093   0.040  11.480
 -0.126   0.161  11.622   0.023   0.093 -14.094  -0.030  -0.125
 -0.047   0.060   0.023  11.487   0.040  -0.030 -13.913  -0.054
 -0.039   0.049   0.093   0.040  11.480  -0.125  -0.054 -13.903
 total augmentation occupancy for first ion, spin component:           1
  2.761   0.469  -0.419  -0.140  -0.160  -0.184  -0.062  -0.068
  0.469   0.155  -0.365  -0.130  -0.124  -0.095  -0.033  -0.034
 -0.419  -0.365   2.459   0.166   0.183   0.432   0.060   0.120
 -0.140  -0.130   0.166   2.024  -0.015   0.060   0.216   0.028
 -0.160  -0.124   0.183  -0.015   2.196   0.120   0.028   0.253
 -0.184  -0.095   0.432   0.060   0.120   0.094   0.018   0.033
 -0.062  -0.033   0.060   0.216   0.028   0.018   0.031   0.007
 -0.068  -0.034   0.120   0.028   0.253   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.559   0.000   5.131
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.132
 18        1.570   3.561   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.704   0.000   2.578
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.259  39.663 249.864

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.77
    STRESS:  cpu time    7.52: real time    7.53
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3836.18494 -2967.05881 -3816.91310    -0.89653     1.33381     0.37049
  Hartree  3195.47136  3659.88568  3276.28348    -0.38653     0.58316     0.03822
  E(xc)   -1437.38639 -1434.98879 -1436.86147    -0.00045     0.00162     0.00062
  Local   -3192.74505 -4497.04732 -3312.76156     1.16713    -1.83137    -0.36644
  n-local  -948.35724  -979.36282  -965.25432    -0.00414    -0.00898    -0.00369
  augment   313.69642   319.29300   317.85886     0.00608    -0.00641    -0.00466
  Kinetic  5261.18793  5254.15763  5293.21452     0.08185    -0.11327    -0.02970
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.87583     0.07232     0.76016    -0.03260    -0.04144     0.00484
  in kB       1.83635     0.15162     1.59382    -0.06835    -0.08689     0.01014
  external pressure =        1.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.996E+02 -.905E+02 -.115E+03   -.878E+02 0.130E+03 0.129E+03   -.119E+02 -.396E+02 -.148E+02   0.118E-02 0.335E-02 0.175E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.363E-03 -.343E-03 0.233E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.337E-03 -.477E-03 -.198E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.601E-03 0.410E-03 0.193E-02
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.116E+03   0.392E+02 0.743E+01 -.118E+02   0.139E-02 0.251E-03 -.224E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.102E-02 0.671E-03 0.206E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.110E-03 -.510E-03 -.245E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.331E-03 0.290E-03 0.249E-02
   -.757E+02 -.888E+02 0.126E+03   0.112E+03 0.767E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.110E-03 0.206E-03 -.178E-02
   0.757E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.127E-03 -.374E-03 0.229E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.157E-03 0.382E-03 -.147E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.768E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.218E-03 -.764E-03 0.165E-02
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.401E-03 0.210E-03 -.200E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.111E-02 -.251E-03 0.178E-02
   -.641E+02 0.753E+02 0.128E+03   0.471E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.685E-03 0.152E-03 -.170E-02
   0.642E+02 -.753E+02 0.127E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.809E-03 -.253E-03 0.210E-02
   -.821E+02 -.160E+03 -.472E+01   0.914E+02 0.183E+03 -.288E+02   -.930E+01 -.228E+02 0.335E+02   -.184E-03 -.554E-03 -.251E-02
   0.820E+02 0.160E+03 -.495E+01   -.913E+02 -.183E+03 -.286E+02   0.931E+01 0.228E+02 0.335E+02   -.375E-03 -.513E-03 0.163E-02
   -.819E+02 0.160E+03 -.477E+01   0.912E+02 -.183E+03 -.288E+02   -.931E+01 0.228E+02 0.335E+02   -.267E-03 0.108E-03 -.147E-02
   0.820E+02 -.160E+03 -.489E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.178E-03 -.405E-04 0.146E-02
   0.990E+01 -.161E+03 0.404E+01   -.197E+02 0.185E+03 0.298E+02   0.983E+01 -.245E+02 -.338E+02   -.968E-05 -.135E-03 0.124E-02
   -.977E+01 0.161E+03 0.394E+01   0.196E+02 -.185E+03 0.299E+02   -.984E+01 0.245E+02 -.338E+02   0.161E-04 -.775E-03 -.856E-03
   0.998E+01 0.161E+03 0.412E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   0.812E-04 0.445E-03 0.950E-03
   -.100E+02 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   0.265E-04 0.225E-03 -.926E-03
   -.591E+02 0.804E+02 0.421E+02   0.635E+02 -.852E+02 -.460E+02   -.441E+01 0.492E+01 0.400E+01   -.137E-02 -.186E-02 -.145E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.494E+01 0.395E+01   0.728E-03 0.626E-03 0.148E-02
   -.588E+02 -.811E+02 0.411E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.343E-03 -.118E-03 -.155E-02
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.449E+02   0.439E+01 0.494E+01 0.395E+01   -.388E-03 0.196E-03 0.138E-02
   0.425E+02 0.388E+02 -.920E+02   -.455E+02 -.423E+02 0.984E+02   0.301E+01 0.343E+01 -.637E+01   -.258E-03 0.280E-03 -.138E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.476E-03 -.357E-03 0.145E-02
   0.425E+02 -.387E+02 -.921E+02   -.455E+02 0.422E+02 0.984E+02   0.300E+01 -.343E+01 -.637E+01   0.401E-03 0.337E-03 -.124E-02
   -.425E+02 0.388E+02 -.922E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.636E+01   -.428E-03 -.331E-03 0.135E-02
   -.272E+02 0.110E+03 -.473E+01   0.275E+02 -.118E+03 0.458E+01   -.289E+00 0.777E+01 0.152E+00   0.740E-04 -.288E-03 -.622E-03
   0.271E+02 -.110E+03 -.478E+01   -.274E+02 0.118E+03 0.463E+01   0.290E+00 -.777E+01 0.152E+00   -.160E-03 -.136E-03 0.418E-03
   -.271E+02 -.110E+03 -.467E+01   0.273E+02 0.118E+03 0.452E+01   -.289E+00 -.777E+01 0.151E+00   -.121E-03 0.186E-03 -.176E-03
   0.271E+02 0.110E+03 -.470E+01   -.274E+02 -.118E+03 0.455E+01   0.290E+00 0.777E+01 0.151E+00   0.793E-04 0.120E-03 0.448E-03
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.397E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.198E-03 -.166E-03 -.322E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.122E-03 0.154E-03 0.419E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.136E-03 -.391E-04 -.384E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.113E-03 0.642E-04 0.335E-03
   0.201E+02 0.208E+02 -.457E+02   -.223E+02 -.232E+02 0.504E+02   0.222E+01 0.247E+01 -.467E+01   -.113E-03 0.964E-04 -.418E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.119E-03 -.971E-04 0.423E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.504E+02   0.222E+01 -.247E+01 -.466E+01   0.187E-03 0.131E-03 -.448E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.841E-04 -.604E-04 0.402E-03
   -.714E+01 0.548E+02 -.764E+00   0.745E+01 -.604E+02 0.666E+00   -.311E+00 0.569E+01 0.951E-01   0.624E-04 -.145E-03 -.172E-03
   0.710E+01 -.547E+02 -.764E+00   -.741E+01 0.604E+02 0.665E+00   0.312E+00 -.569E+01 0.948E-01   -.503E-04 0.255E-04 0.932E-04
   -.708E+01 -.548E+02 -.741E+00   0.740E+01 0.604E+02 0.644E+00   -.312E+00 -.569E+01 0.944E-01   -.277E-04 0.294E-05 -.849E-04
   0.709E+01 0.548E+02 -.748E+00   -.740E+01 -.604E+02 0.650E+00   0.312E+00 0.569E+01 0.946E-01   0.167E-04 0.610E-04 0.718E-04
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.103E-03 0.157E-03 -.212E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.713E-04 -.938E-04 0.240E-03
   -.117E+02 0.278E+02 0.234E+02   0.123E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.834E-04 0.264E-03 -.302E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.408E-04 -.432E-04 0.255E-03
   0.366E+01 0.244E+02 0.305E+02   -.293E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.985E-04 -.195E-03 -.362E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.352E+02   0.728E+00 -.464E+01 0.479E+01   0.894E-04 0.128E-04 0.267E-03
   0.359E+01 -.243E+02 0.305E+02   -.287E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.721E-04 0.283E-04 -.416E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.352E+02   0.728E+00 0.464E+01 0.479E+01   -.261E-04 0.704E-04 0.301E-03
   -.389E+02 0.791E+00 -.191E+02   0.436E+02 -.178E+01 0.237E+02   -.472E+01 0.994E+00 -.457E+01   -.192E-03 -.302E-04 0.696E-04
   0.389E+02 -.800E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.112E-03 -.635E-04 -.333E-04
   -.389E+02 -.799E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.203E-03 0.729E-04 0.278E-04
   0.389E+02 0.797E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.330E-04 0.729E-04 -.527E-06
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.175E-03 0.156E-03 0.145E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.367E-04 -.945E-04 -.684E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.175E-03 0.182E-03 0.135E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.449E-05 -.210E-04 -.483E-04
   0.157E+02 0.323E+02 -.306E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.111E-03 -.136E-03 0.148E-03
   -.157E+02 -.323E+02 -.306E+02   0.153E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.700E-05 -.415E-04 -.153E-03
   0.157E+02 -.323E+02 -.306E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.852E-04 -.317E-04 0.173E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.159E-04 0.101E-03 -.118E-03
   -.509E+02 0.295E+00 0.463E+02   0.559E+02 0.161E+00 -.493E+02   -.495E+01 -.463E+00 0.294E+01   -.222E-03 0.294E-04 -.828E-03
   0.511E+02 -.343E+00 0.463E+02   -.560E+02 -.117E+00 -.492E+02   0.495E+01 0.466E+00 0.294E+01   0.348E-03 -.251E-03 0.682E-03
   -.511E+02 -.330E+00 0.464E+02   0.561E+02 -.132E+00 -.493E+02   -.495E+01 0.467E+00 0.294E+01   0.356E-03 0.595E-03 -.975E-03
   0.511E+02 0.333E+00 0.463E+02   -.561E+02 0.126E+00 -.492E+02   0.495E+01 -.465E+00 0.294E+01   -.190E-03 0.123E-03 0.724E-03
   0.140E+03 0.201E+02 0.403E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.766E-03 -.837E-04 0.214E-04
   -.140E+03 -.201E+02 0.397E+01   0.168E+03 0.251E+02 -.195E+02   -.275E+02 -.497E+01 0.156E+02   -.616E-05 -.244E-03 0.128E-03
   0.140E+03 -.201E+02 0.403E+01   -.168E+03 0.250E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.600E-03 0.317E-03 -.308E-03
   -.140E+03 0.201E+02 0.401E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.192E-03 0.144E-03 0.172E-03
   -.302E+02 0.582E+01 -.581E+00   0.295E+02 -.596E+01 0.502E+00   0.636E+00 0.137E+00 0.873E-01   -.162E-02 -.357E-03 -.393E-02
   0.310E+02 -.556E+01 -.131E+01   -.303E+02 0.570E+01 0.118E+01   -.642E+00 -.147E+00 0.123E+00   -.971E-03 -.753E-03 0.634E-02
   -.310E+02 -.557E+01 -.970E+00   0.304E+02 0.572E+01 0.855E+00   0.648E+00 -.145E+00 0.116E+00   -.116E-02 -.136E-02 -.487E-02
   0.310E+02 0.555E+01 -.120E+01   -.304E+02 -.570E+01 0.108E+01   -.642E+00 0.144E+00 0.117E+00   0.682E-03 0.385E-04 0.391E-02
 -----------------------------------------------------------------------------------------------
   -.338E-01 -.126E+00 -.867E+02   -.352E-12 -.401E-12 0.817E-13   0.336E-01 0.127E+00 0.865E+02   0.624E-03 -.104E-02 0.542E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.06042        -0.020945     -0.095007     -0.063001
      5.85174      4.41008      7.77832         0.008312     -0.000960      0.003391
      7.23227      0.58482      2.05292        -0.008222     -0.000495      0.002733
      1.49040      7.06570      7.77832         0.008527      0.000799      0.002490
      1.17849      1.78907      2.03720         0.002785     -0.001006     -0.015318
      7.54419      5.86146      7.76259         0.001839     -0.006620      0.002925
      5.53982      2.03619      2.03720        -0.001791     -0.006637      0.001717
      3.18285      5.61433      7.76259         0.002386      0.006484      0.002268
      3.88750      5.58035      0.47905        -0.002191     -0.000617     -0.001576
      4.83517      2.07017      6.20445         0.001520     -0.001382     -0.000540
      8.24884      5.89543      0.47905        -0.000743     -0.001335     -0.001088
      0.47384      1.75509      6.20445         0.001638      0.001002     -0.001580
      2.19921      7.04183      0.44383         0.003977      0.001144     -0.000762
      6.52346      0.60869      6.16923        -0.003002      0.000258     -0.000639
      6.56055      4.43396      0.44383         0.002986      0.000258     -0.000820
      2.16213      3.21657      6.16923        -0.003157     -0.000626     -0.000563
      4.95944      4.93485      3.06032         0.003729     -0.002221     -0.004575
      3.76324      2.71567      8.78572        -0.001178      0.004939     -0.003944
      0.59810      6.54093      3.06032         0.002143      0.004898     -0.006728
      8.12457      1.10959      8.78572        -0.001996     -0.004451     -0.005757
      4.40000      4.87738      5.22096        -0.000460     -0.005332      0.003280
      4.32268      2.77314     10.94636        -0.001635      0.005916      0.008437
      0.03866      6.59841      5.22096         0.000076      0.006568      0.002582
      8.68401      1.05212     10.94636         0.000378     -0.006098      0.001913
      2.37244      2.12406      1.73943         0.028913      0.070724      0.063625
      6.35023      5.52646      7.46483        -0.014533      0.016507     -0.013996
      6.73378      1.70120      1.73943         0.014214      0.016141     -0.013645
      1.98889      5.94933      7.46483        -0.014897     -0.016366     -0.014333
      2.81168      6.04831      0.95156        -0.005702     -0.008136      0.013808
      5.91099      1.60222      6.67695         0.005099      0.007622      0.012823
      7.17302      5.42748      0.95156        -0.005611      0.007298      0.013407
      1.54966      2.22304      6.67695         0.005806     -0.006873      0.012847
      4.70718      4.30298      4.13649        -0.000078      0.012516      0.003906
      4.01549      3.34754      9.86189        -0.000624     -0.013189      0.001676
      0.34584      7.17281      4.13649        -0.000957     -0.014697      0.005899
      8.37683      0.47772      9.86189         0.000670      0.014669      0.004645
      2.98832      1.39735      1.17067         0.001663      0.018475     -0.006868
      5.73435      6.25318      6.89606         0.000987     -0.002283      0.001040
      7.34966      2.42791      1.17067        -0.000910     -0.002103      0.001049
      1.37301      5.22261      6.89606         0.001053      0.002186      0.001006
      2.37727      5.57205      1.85315         0.000195      0.000438     -0.000163
      6.34540      2.07847      7.57855        -0.000230     -0.001121     -0.000544
      6.73861      5.90374      1.85315         0.000240     -0.001199     -0.000477
      1.98406      1.74679      7.57855        -0.000323      0.001007     -0.000555
      4.76269      3.19589      4.11436        -0.000183      0.002018     -0.001362
      3.95998      4.45464      9.83976         0.000187     -0.001036     -0.001196
      0.40136      0.62937      4.11436        -0.000229     -0.000837     -0.001017
      8.32132      7.02115      9.83976         0.000162      0.000917     -0.001248
      0.71609      4.85159      3.46300        -0.000267      0.001325      0.001561
      8.00658      2.79893      9.18840         0.000783     -0.002635      0.001273
      5.07743      6.62420      3.46300        -0.000737     -0.003133      0.001432
      3.64524      1.02633      9.18840         0.000675      0.002201      0.001255
      0.74117      3.15247      3.13074        -0.001274      0.009451      0.010087
      7.98150      4.49805      8.85614         0.002822     -0.007378      0.007661
      5.10251      0.67279      3.13074        -0.002941     -0.007383      0.008246
      3.62016      6.97773      8.85614         0.002685      0.007320      0.007479
      1.38574      3.72703      4.60455        -0.002230      0.002407     -0.008654
      7.33694      3.92350     10.32994         0.002768     -0.002621     -0.006801
      5.74708      0.09823      4.60455        -0.002799     -0.002722     -0.007149
      2.97560      7.55229     10.32994         0.002716      0.002615     -0.007284
      7.95018      4.68042      4.99747         0.003341     -0.004158     -0.001570
      0.77249      2.97011     10.72287        -0.003849      0.003573     -0.001689
      3.58884      6.79537      4.99747         0.003838      0.003682     -0.001647
      5.13383      0.85515     10.72287        -0.003285     -0.004001     -0.001640
      8.13240      3.03149      5.17369        -0.000714      0.007075     -0.003976
      0.59027      4.61903     10.89909         0.000431     -0.006533     -0.003859
      3.77106      0.79377      5.17369        -0.000831     -0.006637     -0.004242
      4.95161      6.85675     10.89909         0.000854      0.006755     -0.003943
      0.63090      3.88174      3.88237         0.007471     -0.006240     -0.001306
      8.09177      3.76879      9.60776        -0.008969      0.005310     -0.001324
      4.99224      7.59405      3.88237         0.009310      0.005680     -0.001425
      3.73043      0.05648      9.60776        -0.009243     -0.005136     -0.001086
      8.04581      3.79255      4.47702        -0.011071     -0.003634      0.003750
      0.67686      3.85797     10.20242         0.010533      0.004187      0.003596
      3.68447      0.03271      4.47702        -0.010652      0.003949      0.003806
      5.03820      7.61781     10.20242         0.010403     -0.004002      0.003282
      4.72373      3.82033      1.26521        -0.007370     -0.000951      0.006822
      3.99894      3.83020      6.99060        -0.000530     -0.000219     -0.003764
      0.36239      0.00493      1.26521        -0.001170     -0.001188     -0.001888
      8.36028      7.64559      6.99060        -0.000584      0.000883     -0.002176
 -----------------------------------------------------------------------------------
    total drift:                                0.000387     -0.000163     -0.157933


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62168530 eV

  energy  without entropy=     -482.63890050  energy(sigma->0) =     -482.62742370

 d Force = 0.1194476E-02[-0.119E-02, 0.357E-02]  d Energy = 0.1167908E-02 0.266E-04
 d Force = 0.1957407E+01[ 0.195E+01, 0.197E+01]  d Ewald  = 0.1957403E+01 0.345E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   9/ 66
  Displacement:        1/  2
  Total:              17/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.03: real time    0.02
    ORTHCH:  cpu time    0.92: real time    0.92
     LOOP+:  cpu time   47.19: real time   47.29


----------------------------------------- Iteration   19(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.80: real time    4.80
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.89: real time    4.90

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.1055868E-03  (-0.8993171E-01)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5882868 magnetization 

 Broyden mixing:
  rms(total) = 0.15403E-01    rms(broyden)= 0.15324E-01
  rms(prec ) = 0.17437E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.14428237
  -Hartree energ DENC   =    -10133.21528364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33786090
  PAW double counting   =     28139.33425416   -28900.46763723
  entropy T*S    EENTRO =         0.01731999
  eigenvalues    EBANDS =     -2544.87300991
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62157963 eV

  energy without entropy =     -482.63889962  energy(sigma->0) =     -482.62735296


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   2)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.36: real time    5.36
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.44: real time    5.46

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) :-0.2121241E-03  (-0.5904730E-03)
 number of electron     312.0020663 magnetization 
 augmentation part       51.5877563 magnetization 

 Broyden mixing:
  rms(total) = 0.85827E-02    rms(broyden)= 0.85759E-02
  rms(prec ) = 0.97939E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6875
  1.6875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.14428237
  -Hartree energ DENC   =    -10133.33624824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34508985
  PAW double counting   =     28141.76703002   -28902.90706417
  entropy T*S    EENTRO =         0.01728038
  eigenvalues    EBANDS =     -2544.75279571
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62179175 eV

  energy without entropy =     -482.63907213  energy(sigma->0) =     -482.62755188


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.64: real time    5.64
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.72: real time    5.73

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.1173323E-03  (-0.3781326E-04)
 number of electron     312.0020663 magnetization 
 augmentation part       51.5876367 magnetization 

 Broyden mixing:
  rms(total) = 0.22930E-02    rms(broyden)= 0.22911E-02
  rms(prec ) = 0.25848E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4999
  0.9335  2.0662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.14428237
  -Hartree energ DENC   =    -10133.40689457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34848123
  PAW double counting   =     28143.51324095   -28904.65982413
  entropy T*S    EENTRO =         0.01726195
  eigenvalues    EBANDS =     -2544.67885596
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62167442 eV

  energy without entropy =     -482.63893637  energy(sigma->0) =     -482.62742840


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.58: real time    5.58
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.65: real time    5.66

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) :-0.5810537E-05  (-0.9122974E-05)
 number of electron     312.0020663 magnetization 
 augmentation part       51.5876421 magnetization 

 Broyden mixing:
  rms(total) = 0.12219E-02    rms(broyden)= 0.12215E-02
  rms(prec ) = 0.14190E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3294
  2.0587  0.9647  0.9647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.14428237
  -Hartree energ DENC   =    -10133.40961821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34833349
  PAW double counting   =     28143.97149606   -28905.12003358
  entropy T*S    EENTRO =         0.01726327
  eigenvalues    EBANDS =     -2544.67403738
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62168023 eV

  energy without entropy =     -482.63894350  energy(sigma->0) =     -482.62743465


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.92: real time    5.93
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.96: real time    5.98

 eigenvalue-minimisations  :  5112
 total energy-change (2. order) : 0.7022318E-06  (-0.7270589E-06)
 number of electron     312.0020663 magnetization 
 augmentation part       51.5876421 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.14428237
  -Hartree energ DENC   =    -10133.40594957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34811771
  PAW double counting   =     28144.17094710   -28905.31840876
  entropy T*S    EENTRO =         0.01726654
  eigenvalues    EBANDS =     -2544.67856866
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62167953 eV

  energy without entropy =     -482.63894606  energy(sigma->0) =     -482.62743504


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8707
   2-  1s   -505.8693
   3-  1s   -505.8693
   4-  1s   -505.8693
   5-  1s   -506.0229
   6-  1s   -506.0269
   7-  1s   -506.0271
   8-  1s   -506.0269
   9-  1s   -506.0300
  10-  1s   -506.0323
  11-  1s   -506.0319
  12-  1s   -506.0323
  13-  1s   -506.1452
  14-  1s   -506.1471
  15-  1s   -506.1469
  16-  1s   -506.1475
  17-  1s   -505.9768
  18-  1s   -505.9725
  19-  1s   -505.9738
  20-  1s   -505.9741
  21-  1s   -505.9185
  22-  1s   -505.9132
  23-  1s   -505.9163
  24-  1s   -505.9162
  25-  1s   -267.2501
  26-  1s   -267.2575
  27-  1s   -267.2573
  28-  1s   -267.2575
  29-  1s   -267.3724
  30-  1s   -267.3743
  31-  1s   -267.3741
  32-  1s   -267.3745
  33-  1s   -267.2777
  34-  1s   -267.2732
  35-  1s   -267.2749
  36-  1s   -267.2752
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3162
  70-  1s   -378.3142
  71-  1s   -378.3149
  72-  1s   -378.3139
  73-  1s   -376.6154
  74-  1s   -376.6134
  75-  1s   -376.6147
  76-  1s   -376.6134
  77-  1s  -9518.5421  2s  -1151.9864  2p   -997.6366  3s   -123.5711  3p    -77.7685
     
  78-  1s  -9518.5430  2s  -1151.9871  2p   -997.6374  3s   -123.5717  3p    -77.7691
     
  79-  1s  -9518.5433  2s  -1151.9873  2p   -997.6375  3s   -123.5715  3p    -77.7688
     
  80-  1s  -9518.5429  2s  -1151.9870  2p   -997.6373  3s   -123.5716  3p    -77.7689
     

 E-fermi :  -0.6835     XC(G=0):  -8.6683     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0700      2.00000
      2     -22.0262      2.00000
      3     -21.9419      2.00000
      4     -21.9398      2.00000
      5     -21.8711      2.00000
      6     -21.8680      2.00000
      7     -21.8352      2.00000
      8     -21.8231      2.00000
      9     -21.8094      2.00000
     10     -21.7932      2.00000
     11     -21.7859      2.00000
     12     -21.7680      2.00000
     13     -20.0421      2.00000
     14     -20.0347      2.00000
     15     -20.0323      2.00000
     16     -20.0310      2.00000
     17     -19.8461      2.00000
     18     -19.7955      2.00000
     19     -19.6587      2.00000
     20     -19.6542      2.00000
     21     -19.6013      2.00000
     22     -19.5831      2.00000
     23     -19.5563      2.00000
     24     -19.5425      2.00000
     25     -19.5191      2.00000
     26     -19.4737      2.00000
     27     -19.4681      2.00000
     28     -19.4660      2.00000
     29     -14.4698      2.00000
     30     -14.4683      2.00000
     31     -14.4621      2.00000
     32     -14.4608      2.00000
     33      -9.9371      2.00000
     34      -9.8830      2.00000
     35      -9.8638      2.00000
     36      -9.8054      2.00000
     37      -9.7411      2.00000
     38      -9.6707      2.00000
     39      -9.5965      2.00000
     40      -9.5912      2.00000
     41      -9.2694      2.00000
     42      -9.1521      2.00000
     43      -9.1306      2.00000
     44      -9.0385      2.00000
     45      -8.5989      2.00000
     46      -8.5969      2.00000
     47      -8.5921      2.00000
     48      -8.5710      2.00000
     49      -8.5226      2.00000
     50      -8.5220      2.00000
     51      -8.2622      2.00000
     52      -8.2453      2.00000
     53      -8.2321      2.00000
     54      -8.2248      2.00000
     55      -7.8154      2.00000
     56      -7.6453      2.00000
     57      -7.6287      2.00000
     58      -7.6100      2.00000
     59      -7.5384      2.00000
     60      -7.4438      2.00000
     61      -7.4299      2.00000
     62      -7.4206      2.00000
     63      -7.3523      2.00000
     64      -7.3365      2.00000
     65      -7.1529      2.00000
     66      -7.1371      2.00000
     67      -7.1296      2.00000
     68      -7.0490      2.00000
     69      -6.8064      2.00000
     70      -6.7709      2.00000
     71      -6.7397      2.00000
     72      -6.7290      2.00000
     73      -6.6533      2.00000
     74      -6.5496      2.00000
     75      -6.4868      2.00000
     76      -6.3981      2.00000
     77      -6.2666      2.00000
     78      -6.2085      2.00000
     79      -6.1111      2.00000
     80      -6.0842      2.00000
     81      -6.0546      2.00000
     82      -5.9085      2.00000
     83      -5.7581      2.00000
     84      -5.7163      2.00000
     85      -5.6816      2.00000
     86      -5.5981      2.00000
     87      -5.5756      2.00000
     88      -5.5554      2.00000
     89      -5.4960      2.00000
     90      -5.4493      2.00000
     91      -5.4190      2.00000
     92      -5.4036      2.00000
     93      -5.3021      2.00000
     94      -5.2340      2.00000
     95      -5.1432      2.00000
     96      -5.0659      2.00000
     97      -4.9867      2.00000
     98      -4.9592      2.00000
     99      -4.8246      2.00000
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    113      -4.0992      2.00000
    114      -3.8959      2.00000
    115      -3.7719      2.00000
    116      -3.7664      2.00000
    117      -3.7461      2.00000
    118      -3.3499      2.00000
    119      -2.9820      2.00000
    120      -2.8445      2.00000
    121      -2.8103      2.00000
    122      -2.7222      2.00000
    123      -2.6723      2.00000
    124      -2.6621      2.00000
    125      -2.5907      2.00000
    126      -2.5059      2.00000
    127      -2.4765      2.00000
    128      -2.4439      2.00000
    129      -2.3614      2.00000
    130      -2.3134      2.00000
    131      -2.2924      2.00000
    132      -2.2900      2.00000
    133      -2.2032      2.00000
    134      -2.1683      2.00000
    135      -2.1083      2.00000
    136      -2.0876      2.00000
    137      -2.0757      2.00000
    138      -2.0556      2.00000
    139      -1.8708      2.00000
    140      -1.8650      2.00000
    141      -1.8265      2.00000
    142      -1.6530      2.00000
    143      -1.6410      2.00000
    144      -1.6303      2.00000
    145      -1.3518      2.00000
    146      -1.3061      2.00000
    147      -1.3053      2.00000
    148      -1.2424      2.00000
    149      -1.2414      2.00000
    150      -1.2142      2.00000
    151      -1.1646      2.00000
    152      -1.0571      2.00000
    153      -1.0270      2.00001
    154      -0.8156      2.06840
    155      -0.7471      1.87113
    156      -0.6973      1.23154
    157       3.5931      0.00000
    158       3.6321      0.00000
    159       3.6925      0.00000
    160       3.7644      0.00000
    161       3.7847      0.00000
    162       3.8894      0.00000
    163       4.0253      0.00000
    164       4.0741      0.00000
    165       4.1129      0.00000
    166       4.1263      0.00000
    167       4.2126      0.00000
    168       4.3921      0.00000
    169       4.6198      0.00000
    170       5.1048      0.00000
    171       5.7010      0.00000
    172       5.8611      0.00000
    173       6.0737      0.00000
    174       6.1397      0.00000
    175       6.3193      0.00000
    176       6.3988      0.00000
    177       6.5790      0.00000
    178       6.5978      0.00000
    179       6.7151      0.00000
    180       6.7669      0.00000
    181       6.8678      0.00000
    182       7.1120      0.00000
    183       7.1318      0.00000
    184       7.4117      0.00000
    185       7.4703      0.00000
    186       7.6091      0.00000
    187       7.7299      0.00000
    188       7.7434      0.00000
    189       7.8672      0.00000
    190       7.9218      0.00000
    191       8.0118      0.00000
    192       8.2317      0.00000
    193       8.2323      0.00000
    194       8.2645      0.00000
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    196       8.4374      0.00000
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    198       8.7087      0.00000
    199       8.7372      0.00000
    200       8.7647      0.00000
    201       8.9246      0.00000
    202       9.0862      0.00000
    203       9.2599      0.00000
    204       9.2762      0.00000
    205       9.2806      0.00000
    206       9.3796      0.00000
    207       9.4432      0.00000
    208       9.5960      0.00000
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    210       9.7475      0.00000
    211       9.7599      0.00000
    212       9.9043      0.00000
    213       9.9968      0.00000
    214      10.1729      0.00000
    215      10.1803      0.00000
    216      10.1918      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0437      2.00000
      2     -22.0050      2.00000
      3     -21.9831      2.00000
      4     -21.9605      2.00000
      5     -21.8585      2.00000
      6     -21.8544      2.00000
      7     -21.8364      2.00000
      8     -21.8305      2.00000
      9     -21.8083      2.00000
     10     -21.8012      2.00000
     11     -21.7833      2.00000
     12     -21.7724      2.00000
     13     -20.0393      2.00000
     14     -20.0346      2.00000
     15     -20.0336      2.00000
     16     -20.0319      2.00000
     17     -19.8041      2.00000
     18     -19.7606      2.00000
     19     -19.7132      2.00000
     20     -19.6910      2.00000
     21     -19.5800      2.00000
     22     -19.5624      2.00000
     23     -19.5505      2.00000
     24     -19.5420      2.00000
     25     -19.5168      2.00000
     26     -19.4921      2.00000
     27     -19.4759      2.00000
     28     -19.4722      2.00000
     29     -14.4679      2.00000
     30     -14.4663      2.00000
     31     -14.4639      2.00000
     32     -14.4625      2.00000
     33      -9.9209      2.00000
     34      -9.8911      2.00000
     35      -9.8384      2.00000
     36      -9.8098      2.00000
     37      -9.7187      2.00000
     38      -9.6564      2.00000
     39      -9.6423      2.00000
     40      -9.6176      2.00000
     41      -9.2385      2.00000
     42      -9.1811      2.00000
     43      -9.0574      2.00000
     44      -9.0241      2.00000
     45      -8.6124      2.00000
     46      -8.6033      2.00000
     47      -8.5884      2.00000
     48      -8.5782      2.00000
     49      -8.4775      2.00000
     50      -8.4180      2.00000
     51      -8.3005      2.00000
     52      -8.2591      2.00000
     53      -8.2434      2.00000
     54      -8.1909      2.00000
     55      -8.1115      2.00000
     56      -7.9658      2.00000
     57      -7.5917      2.00000
     58      -7.5275      2.00000
     59      -7.4518      2.00000
     60      -7.4197      2.00000
     61      -7.4185      2.00000
     62      -7.3918      2.00000
     63      -7.3874      2.00000
     64      -7.3551      2.00000
     65      -7.1432      2.00000
     66      -7.1299      2.00000
     67      -7.0801      2.00000
     68      -7.0578      2.00000
     69      -6.7839      2.00000
     70      -6.7307      2.00000
     71      -6.6846      2.00000
     72      -6.6366      2.00000
     73      -6.5891      2.00000
     74      -6.5632      2.00000
     75      -6.4232      2.00000
     76      -6.3959      2.00000
     77      -6.3077      2.00000
     78      -6.2475      2.00000
     79      -6.2134      2.00000
     80      -6.1394      2.00000
     81      -5.9837      2.00000
     82      -5.8496      2.00000
     83      -5.8434      2.00000
     84      -5.7274      2.00000
     85      -5.6907      2.00000
     86      -5.6159      2.00000
     87      -5.5826      2.00000
     88      -5.5570      2.00000
     89      -5.5089      2.00000
     90      -5.4924      2.00000
     91      -5.4301      2.00000
     92      -5.4181      2.00000
     93      -5.1948      2.00000
     94      -5.1618      2.00000
     95      -5.1485      2.00000
     96      -5.0748      2.00000
     97      -4.8652      2.00000
     98      -4.8111      2.00000
     99      -4.7858      2.00000
    100      -4.6900      2.00000
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    103      -4.6241      2.00000
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    105      -4.5651      2.00000
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    107      -4.4946      2.00000
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    110      -4.2285      2.00000
    111      -4.1591      2.00000
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    116      -3.9781      2.00000
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    150      -1.1799      2.00000
    151      -1.0917      2.00000
    152      -1.0403      2.00001
    153      -0.9920      2.00012
    154      -0.9055      2.00737
    155      -0.8503      2.03995
    156      -0.8217      2.06485
    157       3.6035      0.00000
    158       3.6746      0.00000
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    170       5.2869      0.00000
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    185       7.4434      0.00000
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    188       7.8732      0.00000
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    190       7.9949      0.00000
    191       8.1634      0.00000
    192       8.1970      0.00000
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    200       8.9026      0.00000
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    203       9.1617      0.00000
    204       9.2237      0.00000
    205       9.2470      0.00000
    206       9.2986      0.00000
    207       9.3236      0.00000
    208       9.5390      0.00000
    209       9.6531      0.00000
    210       9.7179      0.00000
    211       9.9638      0.00000
    212      10.0205      0.00000
    213      10.0679      0.00000
    214      10.0998      0.00000
    215      10.1424      0.00000
    216      10.1592      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0391      2.00000
      2     -22.0117      2.00000
      3     -21.9328      2.00000
      4     -21.9309      2.00000
      5     -21.9031      2.00000
      6     -21.8947      2.00000
      7     -21.8295      2.00000
      8     -21.8245      2.00000
      9     -21.8080      2.00000
     10     -21.8016      2.00000
     11     -21.7909      2.00000
     12     -21.7746      2.00000
     13     -20.0370      2.00000
     14     -20.0334      2.00000
     15     -20.0323      2.00000
     16     -20.0316      2.00000
     17     -19.8133      2.00000
     18     -19.7780      2.00000
     19     -19.6567      2.00000
     20     -19.6464      2.00000
     21     -19.6388      2.00000
     22     -19.6340      2.00000
     23     -19.5349      2.00000
     24     -19.5304      2.00000
     25     -19.5009      2.00000
     26     -19.4823      2.00000
     27     -19.4751      2.00000
     28     -19.4716      2.00000
     29     -14.4677      2.00000
     30     -14.4664      2.00000
     31     -14.4637      2.00000
     32     -14.4626      2.00000
     33      -9.8450      2.00000
     34      -9.7947      2.00000
     35      -9.7737      2.00000
     36      -9.7057      2.00000
     37      -9.6736      2.00000
     38      -9.6378      2.00000
     39      -9.5737      2.00000
     40      -9.5260      2.00000
     41      -9.4215      2.00000
     42      -9.2921      2.00000
     43      -9.2445      2.00000
     44      -9.2039      2.00000
     45      -8.7077      2.00000
     46      -8.6969      2.00000
     47      -8.5783      2.00000
     48      -8.5750      2.00000
     49      -8.4447      2.00000
     50      -8.4298      2.00000
     51      -8.2646      2.00000
     52      -8.2586      2.00000
     53      -8.2121      2.00000
     54      -8.1839      2.00000
     55      -8.0541      2.00000
     56      -7.9388      2.00000
     57      -7.5546      2.00000
     58      -7.5192      2.00000
     59      -7.4897      2.00000
     60      -7.4628      2.00000
     61      -7.4227      2.00000
     62      -7.3789      2.00000
     63      -7.3592      2.00000
     64      -7.3426      2.00000
     65      -7.1020      2.00000
     66      -7.0998      2.00000
     67      -7.0735      2.00000
     68      -7.0379      2.00000
     69      -6.7315      2.00000
     70      -6.6756      2.00000
     71      -6.6707      2.00000
     72      -6.6222      2.00000
     73      -6.5952      2.00000
     74      -6.5839      2.00000
     75      -6.4896      2.00000
     76      -6.4885      2.00000
     77      -6.3064      2.00000
     78      -6.3009      2.00000
     79      -6.2259      2.00000
     80      -6.2192      2.00000
     81      -6.0027      2.00000
     82      -5.9213      2.00000
     83      -5.7794      2.00000
     84      -5.7517      2.00000
     85      -5.6540      2.00000
     86      -5.5931      2.00000
     87      -5.5798      2.00000
     88      -5.5471      2.00000
     89      -5.5120      2.00000
     90      -5.4610      2.00000
     91      -5.4133      2.00000
     92      -5.3743      2.00000
     93      -5.2125      2.00000
     94      -5.1968      2.00000
     95      -5.0999      2.00000
     96      -5.0972      2.00000
     97      -4.8520      2.00000
     98      -4.8306      2.00000
     99      -4.7709      2.00000
    100      -4.7238      2.00000
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    103      -4.6121      2.00000
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    105      -4.5478      2.00000
    106      -4.5123      2.00000
    107      -4.4850      2.00000
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    124      -2.5340      2.00000
    125      -2.4467      2.00000
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    128      -2.3029      2.00000
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    135      -2.1170      2.00000
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    154      -0.8850      2.01521
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    156      -0.8230      2.06393
    157       3.5486      0.00000
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    159       3.7220      0.00000
    160       3.7626      0.00000
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    165       4.1970      0.00000
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    180       6.7102      0.00000
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    183       7.1230      0.00000
    184       7.1969      0.00000
    185       7.6629      0.00000
    186       7.6811      0.00000
    187       7.8114      0.00000
    188       7.9210      0.00000
    189       7.9335      0.00000
    190       8.0565      0.00000
    191       8.0915      0.00000
    192       8.1277      0.00000
    193       8.2227      0.00000
    194       8.2399      0.00000
    195       8.3936      0.00000
    196       8.5068      0.00000
    197       8.5407      0.00000
    198       8.6679      0.00000
    199       8.8130      0.00000
    200       8.8993      0.00000
    201       8.9014      0.00000
    202       9.0837      0.00000
    203       9.1821      0.00000
    204       9.2042      0.00000
    205       9.2533      0.00000
    206       9.4723      0.00000
    207       9.5545      0.00000
    208       9.6848      0.00000
    209       9.7510      0.00000
    210       9.8046      0.00000
    211       9.8843      0.00000
    212       9.9219      0.00000
    213       9.9905      0.00000
    214      10.0895      0.00000
    215      10.1240      0.00000
    216      10.2174      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9937      2.00000
      3     -21.9662      2.00000
      4     -21.9526      2.00000
      5     -21.8803      2.00000
      6     -21.8774      2.00000
      7     -21.8425      2.00000
      8     -21.8373      2.00000
      9     -21.8128      2.00000
     10     -21.8035      2.00000
     11     -21.7867      2.00000
     12     -21.7763      2.00000
     13     -20.0358      2.00000
     14     -20.0337      2.00000
     15     -20.0324      2.00000
     16     -20.0317      2.00000
     17     -19.7782      2.00000
     18     -19.7492      2.00000
     19     -19.7005      2.00000
     20     -19.6830      2.00000
     21     -19.6049      2.00000
     22     -19.6022      2.00000
     23     -19.5473      2.00000
     24     -19.5464      2.00000
     25     -19.5073      2.00000
     26     -19.5042      2.00000
     27     -19.4717      2.00000
     28     -19.4640      2.00000
     29     -14.4666      2.00000
     30     -14.4653      2.00000
     31     -14.4644      2.00000
     32     -14.4633      2.00000
     33      -9.8352      2.00000
     34      -9.8056      2.00000
     35      -9.7557      2.00000
     36      -9.7149      2.00000
     37      -9.6376      2.00000
     38      -9.6260      2.00000
     39      -9.5855      2.00000
     40      -9.5586      2.00000
     41      -9.3841      2.00000
     42      -9.2986      2.00000
     43      -9.2659      2.00000
     44      -9.2198      2.00000
     45      -8.7181      2.00000
     46      -8.7067      2.00000
     47      -8.5847      2.00000
     48      -8.5765      2.00000
     49      -8.4117      2.00000
     50      -8.3599      2.00000
     51      -8.3030      2.00000
     52      -8.2774      2.00000
     53      -8.2113      2.00000
     54      -8.1349      2.00000
     55      -8.1135      2.00000
     56      -7.9880      2.00000
     57      -7.5389      2.00000
     58      -7.5195      2.00000
     59      -7.4939      2.00000
     60      -7.4702      2.00000
     61      -7.3992      2.00000
     62      -7.3757      2.00000
     63      -7.3636      2.00000
     64      -7.3450      2.00000
     65      -7.0979      2.00000
     66      -7.0914      2.00000
     67      -7.0758      2.00000
     68      -7.0477      2.00000
     69      -6.7525      2.00000
     70      -6.6886      2.00000
     71      -6.6777      2.00000
     72      -6.6448      2.00000
     73      -6.5747      2.00000
     74      -6.5545      2.00000
     75      -6.4781      2.00000
     76      -6.4301      2.00000
     77      -6.3256      2.00000
     78      -6.3091      2.00000
     79      -6.2456      2.00000
     80      -6.2020      2.00000
     81      -5.9889      2.00000
     82      -5.9274      2.00000
     83      -5.8122      2.00000
     84      -5.7788      2.00000
     85      -5.6419      2.00000
     86      -5.6088      2.00000
     87      -5.5741      2.00000
     88      -5.5397      2.00000
     89      -5.5039      2.00000
     90      -5.4857      2.00000
     91      -5.4185      2.00000
     92      -5.3667      2.00000
     93      -5.2239      2.00000
     94      -5.1641      2.00000
     95      -5.1195      2.00000
     96      -5.1047      2.00000
     97      -4.8880      2.00000
     98      -4.8298      2.00000
     99      -4.7766      2.00000
    100      -4.7382      2.00000
    101      -4.6966      2.00000
    102      -4.6693      2.00000
    103      -4.6251      2.00000
    104      -4.6129      2.00000
    105      -4.5837      2.00000
    106      -4.5138      2.00000
    107      -4.4625      2.00000
    108      -4.4261      2.00000
    109      -4.2659      2.00000
    110      -4.2479      2.00000
    111      -4.2407      2.00000
    112      -4.2162      2.00000
    113      -4.1148      2.00000
    114      -4.0396      2.00000
    115      -4.0113      2.00000
    116      -3.8817      2.00000
    117      -3.3346      2.00000
    118      -3.1306      2.00000
    119      -2.9355      2.00000
    120      -2.8813      2.00000
    121      -2.8041      2.00000
    122      -2.7638      2.00000
    123      -2.6222      2.00000
    124      -2.5359      2.00000
    125      -2.4782      2.00000
    126      -2.4232      2.00000
    127      -2.3662      2.00000
    128      -2.3353      2.00000
    129      -2.2971      2.00000
    130      -2.2730      2.00000
    131      -2.2432      2.00000
    132      -2.2125      2.00000
    133      -2.1751      2.00000
    134      -2.1129      2.00000
    135      -2.0780      2.00000
    136      -2.0487      2.00000
    137      -2.0134      2.00000
    138      -1.9908      2.00000
    139      -1.9610      2.00000
    140      -1.9281      2.00000
    141      -1.8606      2.00000
    142      -1.8003      2.00000
    143      -1.7552      2.00000
    144      -1.7388      2.00000
    145      -1.4826      2.00000
    146      -1.4483      2.00000
    147      -1.3474      2.00000
    148      -1.2886      2.00000
    149      -1.2332      2.00000
    150      -1.1690      2.00000
    151      -1.1335      2.00000
    152      -1.1052      2.00000
    153      -0.9559      2.00080
    154      -0.8918      2.01211
    155      -0.8302      2.05818
    156      -0.7745      2.02604
    157       3.5963      0.00000
    158       3.6411      0.00000
    159       3.7016      0.00000
    160       3.7636      0.00000
    161       3.8282      0.00000
    162       3.8760      0.00000
    163       3.9055      0.00000
    164       3.9488      0.00000
    165       4.1311      0.00000
    166       4.2154      0.00000
    167       4.2642      0.00000
    168       4.3312      0.00000
    169       5.0685      0.00000
    170       5.4353      0.00000
    171       5.5038      0.00000
    172       5.7121      0.00000
    173       5.8474      0.00000
    174       5.9910      0.00000
    175       6.0469      0.00000
    176       6.1659      0.00000
    177       6.3460      0.00000
    178       6.3965      0.00000
    179       6.4607      0.00000
    180       6.6036      0.00000
    181       7.0570      0.00000
    182       7.1053      0.00000
    183       7.2682      0.00000
    184       7.3394      0.00000
    185       7.6644      0.00000
    186       7.7633      0.00000
    187       7.8533      0.00000
    188       7.9516      0.00000
    189       8.0364      0.00000
    190       8.0691      0.00000
    191       8.1413      0.00000
    192       8.2207      0.00000
    193       8.3414      0.00000
    194       8.3697      0.00000
    195       8.4287      0.00000
    196       8.4798      0.00000
    197       8.6132      0.00000
    198       8.6657      0.00000
    199       8.8271      0.00000
    200       8.9434      0.00000
    201       9.0517      0.00000
    202       9.1145      0.00000
    203       9.1677      0.00000
    204       9.2759      0.00000
    205       9.3042      0.00000
    206       9.4121      0.00000
    207       9.5105      0.00000
    208       9.5721      0.00000
    209       9.6633      0.00000
    210       9.7470      0.00000
    211       9.8143      0.00000
    212       9.8994      0.00000
    213       9.9863      0.00000
    214      10.0340      0.00000
    215      10.1088      0.00000
    216      10.1511      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0437      2.00000
      2     -22.0050      2.00000
      3     -21.9832      2.00000
      4     -21.9605      2.00000
      5     -21.8579      2.00000
      6     -21.8550      2.00000
      7     -21.8369      2.00000
      8     -21.8297      2.00000
      9     -21.8080      2.00000
     10     -21.8018      2.00000
     11     -21.7830      2.00000
     12     -21.7724      2.00000
     13     -20.0392      2.00000
     14     -20.0347      2.00000
     15     -20.0337      2.00000
     16     -20.0318      2.00000
     17     -19.8041      2.00000
     18     -19.7605      2.00000
     19     -19.7131      2.00000
     20     -19.6911      2.00000
     21     -19.5800      2.00000
     22     -19.5624      2.00000
     23     -19.5506      2.00000
     24     -19.5421      2.00000
     25     -19.5166      2.00000
     26     -19.4921      2.00000
     27     -19.4760      2.00000
     28     -19.4722      2.00000
     29     -14.4678      2.00000
     30     -14.4663      2.00000
     31     -14.4639      2.00000
     32     -14.4625      2.00000
     33      -9.9209      2.00000
     34      -9.8911      2.00000
     35      -9.8385      2.00000
     36      -9.8098      2.00000
     37      -9.7187      2.00000
     38      -9.6563      2.00000
     39      -9.6421      2.00000
     40      -9.6177      2.00000
     41      -9.2386      2.00000
     42      -9.1810      2.00000
     43      -9.0575      2.00000
     44      -9.0242      2.00000
     45      -8.6125      2.00000
     46      -8.6032      2.00000
     47      -8.5883      2.00000
     48      -8.5783      2.00000
     49      -8.4777      2.00000
     50      -8.4176      2.00000
     51      -8.3002      2.00000
     52      -8.2593      2.00000
     53      -8.2439      2.00000
     54      -8.1907      2.00000
     55      -8.1118      2.00000
     56      -7.9653      2.00000
     57      -7.5918      2.00000
     58      -7.5273      2.00000
     59      -7.4518      2.00000
     60      -7.4194      2.00000
     61      -7.4184      2.00000
     62      -7.3916      2.00000
     63      -7.3883      2.00000
     64      -7.3553      2.00000
     65      -7.1429      2.00000
     66      -7.1300      2.00000
     67      -7.0803      2.00000
     68      -7.0575      2.00000
     69      -6.7841      2.00000
     70      -6.7307      2.00000
     71      -6.6845      2.00000
     72      -6.6362      2.00000
     73      -6.5893      2.00000
     74      -6.5636      2.00000
     75      -6.4228      2.00000
     76      -6.3970      2.00000
     77      -6.3064      2.00000
     78      -6.2477      2.00000
     79      -6.2135      2.00000
     80      -6.1397      2.00000
     81      -5.9840      2.00000
     82      -5.8493      2.00000
     83      -5.8430      2.00000
     84      -5.7277      2.00000
     85      -5.6907      2.00000
     86      -5.6158      2.00000
     87      -5.5827      2.00000
     88      -5.5570      2.00000
     89      -5.5091      2.00000
     90      -5.4921      2.00000
     91      -5.4301      2.00000
     92      -5.4185      2.00000
     93      -5.1957      2.00000
     94      -5.1610      2.00000
     95      -5.1485      2.00000
     96      -5.0748      2.00000
     97      -4.8651      2.00000
     98      -4.8110      2.00000
     99      -4.7858      2.00000
    100      -4.6899      2.00000
    101      -4.6795      2.00000
    102      -4.6263      2.00000
    103      -4.6242      2.00000
    104      -4.5686      2.00000
    105      -4.5651      2.00000
    106      -4.5116      2.00000
    107      -4.4947      2.00000
    108      -4.4375      2.00000
    109      -4.2504      2.00000
    110      -4.2282      2.00000
    111      -4.1593      2.00000
    112      -4.1433      2.00000
    113      -4.1035      2.00000
    114      -4.0446      2.00000
    115      -4.0230      2.00000
    116      -3.9783      2.00000
    117      -3.6302      2.00000
    118      -3.2888      2.00000
    119      -3.2718      2.00000
    120      -3.1068      2.00000
    121      -2.6448      2.00000
    122      -2.6422      2.00000
    123      -2.5924      2.00000
    124      -2.5394      2.00000
    125      -2.4779      2.00000
    126      -2.4316      2.00000
    127      -2.3998      2.00000
    128      -2.3965      2.00000
    129      -2.3098      2.00000
    130      -2.2706      2.00000
    131      -2.2412      2.00000
    132      -2.2007      2.00000
    133      -2.1937      2.00000
    134      -2.1639      2.00000
    135      -2.1445      2.00000
    136      -2.1205      2.00000
    137      -2.0774      2.00000
    138      -2.0134      2.00000
    139      -1.9759      2.00000
    140      -1.8604      2.00000
    141      -1.8545      2.00000
    142      -1.7254      2.00000
    143      -1.6657      2.00000
    144      -1.6590      2.00000
    145      -1.3640      2.00000
    146      -1.2939      2.00000
    147      -1.2857      2.00000
    148      -1.2704      2.00000
    149      -1.1881      2.00000
    150      -1.1799      2.00000
    151      -1.0917      2.00000
    152      -1.0397      2.00001
    153      -0.9922      2.00011
    154      -0.9057      2.00733
    155      -0.8503      2.03997
    156      -0.8217      2.06483
    157       3.6036      0.00000
    158       3.6745      0.00000
    159       3.7489      0.00000
    160       3.8162      0.00000
    161       3.8502      0.00000
    162       3.8723      0.00000
    163       3.9519      0.00000
    164       3.9871      0.00000
    165       4.0918      0.00000
    166       4.1534      0.00000
    167       4.2199      0.00000
    168       4.3338      0.00000
    169       4.8239      0.00000
    170       5.2869      0.00000
    171       5.2952      0.00000
    172       5.6493      0.00000
    173       6.0294      0.00000
    174       6.0919      0.00000
    175       6.2625      0.00000
    176       6.3031      0.00000
    177       6.5863      0.00000
    178       6.6040      0.00000
    179       6.7450      0.00000
    180       6.8540      0.00000
    181       6.9322      0.00000
    182       7.0510      0.00000
    183       7.1401      0.00000
    184       7.2959      0.00000
    185       7.4431      0.00000
    186       7.5849      0.00000
    187       7.6261      0.00000
    188       7.8738      0.00000
    189       7.9655      0.00000
    190       7.9946      0.00000
    191       8.1631      0.00000
    192       8.1980      0.00000
    193       8.3438      0.00000
    194       8.4226      0.00000
    195       8.4648      0.00000
    196       8.5286      0.00000
    197       8.6293      0.00000
    198       8.7026      0.00000
    199       8.7914      0.00000
    200       8.9024      0.00000
    201       9.0022      0.00000
    202       9.1244      0.00000
    203       9.1618      0.00000
    204       9.2238      0.00000
    205       9.2469      0.00000
    206       9.2978      0.00000
    207       9.3242      0.00000
    208       9.5392      0.00000
    209       9.6529      0.00000
    210       9.7178      0.00000
    211       9.9639      0.00000
    212      10.0212      0.00000
    213      10.0671      0.00000
    214      10.0994      0.00000
    215      10.1432      0.00000
    216      10.1601      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0173      2.00000
      2     -21.9937      2.00000
      3     -21.9660      2.00000
      4     -21.9522      2.00000
      5     -21.8814      2.00000
      6     -21.8762      2.00000
      7     -21.8447      2.00000
      8     -21.8358      2.00000
      9     -21.8131      2.00000
     10     -21.8026      2.00000
     11     -21.7867      2.00000
     12     -21.7766      2.00000
     13     -20.0357      2.00000
     14     -20.0339      2.00000
     15     -20.0323      2.00000
     16     -20.0317      2.00000
     17     -19.7786      2.00000
     18     -19.7492      2.00000
     19     -19.7000      2.00000
     20     -19.6824      2.00000
     21     -19.6060      2.00000
     22     -19.6019      2.00000
     23     -19.5487      2.00000
     24     -19.5454      2.00000
     25     -19.5097      2.00000
     26     -19.5012      2.00000
     27     -19.4694      2.00000
     28     -19.4664      2.00000
     29     -14.4666      2.00000
     30     -14.4653      2.00000
     31     -14.4645      2.00000
     32     -14.4633      2.00000
     33      -9.8352      2.00000
     34      -9.8057      2.00000
     35      -9.7555      2.00000
     36      -9.7152      2.00000
     37      -9.6373      2.00000
     38      -9.6261      2.00000
     39      -9.5855      2.00000
     40      -9.5587      2.00000
     41      -9.3840      2.00000
     42      -9.2982      2.00000
     43      -9.2662      2.00000
     44      -9.2201      2.00000
     45      -8.7185      2.00000
     46      -8.7064      2.00000
     47      -8.5847      2.00000
     48      -8.5763      2.00000
     49      -8.4116      2.00000
     50      -8.3604      2.00000
     51      -8.3027      2.00000
     52      -8.2773      2.00000
     53      -8.2111      2.00000
     54      -8.1351      2.00000
     55      -8.1136      2.00000
     56      -7.9870      2.00000
     57      -7.5401      2.00000
     58      -7.5200      2.00000
     59      -7.4929      2.00000
     60      -7.4706      2.00000
     61      -7.3988      2.00000
     62      -7.3756      2.00000
     63      -7.3634      2.00000
     64      -7.3453      2.00000
     65      -7.0978      2.00000
     66      -7.0907      2.00000
     67      -7.0769      2.00000
     68      -7.0474      2.00000
     69      -6.7528      2.00000
     70      -6.6885      2.00000
     71      -6.6779      2.00000
     72      -6.6460      2.00000
     73      -6.5745      2.00000
     74      -6.5545      2.00000
     75      -6.4773      2.00000
     76      -6.4305      2.00000
     77      -6.3227      2.00000
     78      -6.3092      2.00000
     79      -6.2461      2.00000
     80      -6.2037      2.00000
     81      -5.9893      2.00000
     82      -5.9269      2.00000
     83      -5.8119      2.00000
     84      -5.7793      2.00000
     85      -5.6413      2.00000
     86      -5.6090      2.00000
     87      -5.5743      2.00000
     88      -5.5400      2.00000
     89      -5.5040      2.00000
     90      -5.4853      2.00000
     91      -5.4180      2.00000
     92      -5.3672      2.00000
     93      -5.2242      2.00000
     94      -5.1642      2.00000
     95      -5.1192      2.00000
     96      -5.1046      2.00000
     97      -4.8880      2.00000
     98      -4.8296      2.00000
     99      -4.7761      2.00000
    100      -4.7384      2.00000
    101      -4.6967      2.00000
    102      -4.6692      2.00000
    103      -4.6252      2.00000
    104      -4.6129      2.00000
    105      -4.5834      2.00000
    106      -4.5139      2.00000
    107      -4.4626      2.00000
    108      -4.4261      2.00000
    109      -4.2656      2.00000
    110      -4.2481      2.00000
    111      -4.2407      2.00000
    112      -4.2163      2.00000
    113      -4.1146      2.00000
    114      -4.0406      2.00000
    115      -4.0110      2.00000
    116      -3.8812      2.00000
    117      -3.3344      2.00000
    118      -3.1311      2.00000
    119      -2.9346      2.00000
    120      -2.8800      2.00000
    121      -2.8046      2.00000
    122      -2.7651      2.00000
    123      -2.6228      2.00000
    124      -2.5354      2.00000
    125      -2.4780      2.00000
    126      -2.4233      2.00000
    127      -2.3660      2.00000
    128      -2.3338      2.00000
    129      -2.2976      2.00000
    130      -2.2735      2.00000
    131      -2.2434      2.00000
    132      -2.2132      2.00000
    133      -2.1747      2.00000
    134      -2.1130      2.00000
    135      -2.0785      2.00000
    136      -2.0488      2.00000
    137      -2.0137      2.00000
    138      -1.9909      2.00000
    139      -1.9608      2.00000
    140      -1.9287      2.00000
    141      -1.8612      2.00000
    142      -1.8000      2.00000
    143      -1.7543      2.00000
    144      -1.7385      2.00000
    145      -1.4824      2.00000
    146      -1.4483      2.00000
    147      -1.3473      2.00000
    148      -1.2881      2.00000
    149      -1.2335      2.00000
    150      -1.1688      2.00000
    151      -1.1341      2.00000
    152      -1.1048      2.00000
    153      -0.9556      2.00082
    154      -0.8920      2.01205
    155      -0.8304      2.05803
    156      -0.7746      2.02656
    157       3.5956      0.00000
    158       3.6415      0.00000
    159       3.7032      0.00000
    160       3.7632      0.00000
    161       3.8260      0.00000
    162       3.8770      0.00000
    163       3.9058      0.00000
    164       3.9485      0.00000
    165       4.1312      0.00000
    166       4.2161      0.00000
    167       4.2631      0.00000
    168       4.3316      0.00000
    169       5.0682      0.00000
    170       5.4360      0.00000
    171       5.5036      0.00000
    172       5.7119      0.00000
    173       5.8471      0.00000
    174       5.9912      0.00000
    175       6.0473      0.00000
    176       6.1661      0.00000
    177       6.3451      0.00000
    178       6.3968      0.00000
    179       6.4609      0.00000
    180       6.6035      0.00000
    181       7.0558      0.00000
    182       7.1062      0.00000
    183       7.2681      0.00000
    184       7.3397      0.00000
    185       7.6648      0.00000
    186       7.7632      0.00000
    187       7.8539      0.00000
    188       7.9512      0.00000
    189       8.0373      0.00000
    190       8.0693      0.00000
    191       8.1404      0.00000
    192       8.2211      0.00000
    193       8.3412      0.00000
    194       8.3690      0.00000
    195       8.4289      0.00000
    196       8.4793      0.00000
    197       8.6135      0.00000
    198       8.6654      0.00000
    199       8.8274      0.00000
    200       8.9434      0.00000
    201       9.0517      0.00000
    202       9.1144      0.00000
    203       9.1686      0.00000
    204       9.2757      0.00000
    205       9.3043      0.00000
    206       9.4126      0.00000
    207       9.5104      0.00000
    208       9.5720      0.00000
    209       9.6620      0.00000
    210       9.7463      0.00000
    211       9.8144      0.00000
    212       9.9001      0.00000
    213       9.9869      0.00000
    214      10.0329      0.00000
    215      10.1083      0.00000
    216      10.1519      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0391      2.00000
      2     -22.0118      2.00000
      3     -21.9327      2.00000
      4     -21.9310      2.00000
      5     -21.9024      2.00000
      6     -21.8951      2.00000
      7     -21.8310      2.00000
      8     -21.8238      2.00000
      9     -21.8081      2.00000
     10     -21.8008      2.00000
     11     -21.7903      2.00000
     12     -21.7753      2.00000
     13     -20.0370      2.00000
     14     -20.0331      2.00000
     15     -20.0326      2.00000
     16     -20.0316      2.00000
     17     -19.8132      2.00000
     18     -19.7782      2.00000
     19     -19.6564      2.00000
     20     -19.6466      2.00000
     21     -19.6387      2.00000
     22     -19.6340      2.00000
     23     -19.5342      2.00000
     24     -19.5317      2.00000
     25     -19.5001      2.00000
     26     -19.4825      2.00000
     27     -19.4751      2.00000
     28     -19.4717      2.00000
     29     -14.4677      2.00000
     30     -14.4664      2.00000
     31     -14.4637      2.00000
     32     -14.4626      2.00000
     33      -9.8451      2.00000
     34      -9.7945      2.00000
     35      -9.7736      2.00000
     36      -9.7061      2.00000
     37      -9.6738      2.00000
     38      -9.6378      2.00000
     39      -9.5732      2.00000
     40      -9.5261      2.00000
     41      -9.4219      2.00000
     42      -9.2916      2.00000
     43      -9.2442      2.00000
     44      -9.2043      2.00000
     45      -8.7074      2.00000
     46      -8.6972      2.00000
     47      -8.5782      2.00000
     48      -8.5752      2.00000
     49      -8.4451      2.00000
     50      -8.4294      2.00000
     51      -8.2644      2.00000
     52      -8.2584      2.00000
     53      -8.2120      2.00000
     54      -8.1843      2.00000
     55      -8.0543      2.00000
     56      -7.9384      2.00000
     57      -7.5550      2.00000
     58      -7.5190      2.00000
     59      -7.4893      2.00000
     60      -7.4628      2.00000
     61      -7.4229      2.00000
     62      -7.3794      2.00000
     63      -7.3592      2.00000
     64      -7.3426      2.00000
     65      -7.1021      2.00000
     66      -7.0997      2.00000
     67      -7.0731      2.00000
     68      -7.0381      2.00000
     69      -6.7312      2.00000
     70      -6.6754      2.00000
     71      -6.6714      2.00000
     72      -6.6225      2.00000
     73      -6.5956      2.00000
     74      -6.5837      2.00000
     75      -6.4895      2.00000
     76      -6.4877      2.00000
     77      -6.3061      2.00000
     78      -6.3015      2.00000
     79      -6.2256      2.00000
     80      -6.2196      2.00000
     81      -6.0029      2.00000
     82      -5.9207      2.00000
     83      -5.7790      2.00000
     84      -5.7523      2.00000
     85      -5.6543      2.00000
     86      -5.5925      2.00000
     87      -5.5794      2.00000
     88      -5.5475      2.00000
     89      -5.5118      2.00000
     90      -5.4627      2.00000
     91      -5.4119      2.00000
     92      -5.3741      2.00000
     93      -5.2129      2.00000
     94      -5.1968      2.00000
     95      -5.0997      2.00000
     96      -5.0974      2.00000
     97      -4.8523      2.00000
     98      -4.8305      2.00000
     99      -4.7708      2.00000
    100      -4.7235      2.00000
    101      -4.6764      2.00000
    102      -4.6628      2.00000
    103      -4.6122      2.00000
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    105      -4.5479      2.00000
    106      -4.5125      2.00000
    107      -4.4850      2.00000
    108      -4.4491      2.00000
    109      -4.2615      2.00000
    110      -4.2403      2.00000
    111      -4.2061      2.00000
    112      -4.2024      2.00000
    113      -4.1597      2.00000
    114      -4.0602      2.00000
    115      -4.0576      2.00000
    116      -4.0017      2.00000
    117      -3.4906      2.00000
    118      -3.2129      2.00000
    119      -3.0640      2.00000
    120      -2.9916      2.00000
    121      -2.6188      2.00000
    122      -2.6126      2.00000
    123      -2.5435      2.00000
    124      -2.5340      2.00000
    125      -2.4469      2.00000
    126      -2.4238      2.00000
    127      -2.4092      2.00000
    128      -2.3027      2.00000
    129      -2.3019      2.00000
    130      -2.2636      2.00000
    131      -2.2497      2.00000
    132      -2.1941      2.00000
    133      -2.1835      2.00000
    134      -2.1637      2.00000
    135      -2.1174      2.00000
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    137      -2.0177      2.00000
    138      -2.0169      2.00000
    139      -1.9468      2.00000
    140      -1.9212      2.00000
    141      -1.8347      2.00000
    142      -1.8176      2.00000
    143      -1.7748      2.00000
    144      -1.7216      2.00000
    145      -1.4762      2.00000
    146      -1.4476      2.00000
    147      -1.2748      2.00000
    148      -1.2671      2.00000
    149      -1.1784      2.00000
    150      -1.1450      2.00000
    151      -1.0649      2.00000
    152      -1.0283      2.00001
    153      -1.0065      2.00005
    154      -0.8851      2.01519
    155      -0.8640      2.02851
    156      -0.8230      2.06389
    157       3.5488      0.00000
    158       3.5731      0.00000
    159       3.7226      0.00000
    160       3.7619      0.00000
    161       3.8037      0.00000
    162       3.8617      0.00000
    163       3.9231      0.00000
    164       3.9592      0.00000
    165       4.1988      0.00000
    166       4.2078      0.00000
    167       4.2897      0.00000
    168       4.3683      0.00000
    169       4.9110      0.00000
    170       5.3501      0.00000
    171       5.5838      0.00000
    172       5.7682      0.00000
    173       6.0287      0.00000
    174       6.1443      0.00000
    175       6.1571      0.00000
    176       6.3174      0.00000
    177       6.3361      0.00000
    178       6.4109      0.00000
    179       6.5725      0.00000
    180       6.7096      0.00000
    181       6.9487      0.00000
    182       6.9764      0.00000
    183       7.1229      0.00000
    184       7.1969      0.00000
    185       7.6625      0.00000
    186       7.6812      0.00000
    187       7.8117      0.00000
    188       7.9211      0.00000
    189       7.9336      0.00000
    190       8.0562      0.00000
    191       8.0913      0.00000
    192       8.1278      0.00000
    193       8.2228      0.00000
    194       8.2395      0.00000
    195       8.3939      0.00000
    196       8.5065      0.00000
    197       8.5418      0.00000
    198       8.6668      0.00000
    199       8.8140      0.00000
    200       8.8992      0.00000
    201       8.9012      0.00000
    202       9.0843      0.00000
    203       9.1812      0.00000
    204       9.2045      0.00000
    205       9.2537      0.00000
    206       9.4723      0.00000
    207       9.5550      0.00000
    208       9.6827      0.00000
    209       9.7507      0.00000
    210       9.8043      0.00000
    211       9.8854      0.00000
    212       9.9214      0.00000
    213       9.9904      0.00000
    214      10.0899      0.00000
    215      10.1248      0.00000
    216      10.2168      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0173      2.00000
      2     -21.9937      2.00000
      3     -21.9659      2.00000
      4     -21.9523      2.00000
      5     -21.8800      2.00000
      6     -21.8777      2.00000
      7     -21.8434      2.00000
      8     -21.8376      2.00000
      9     -21.8135      2.00000
     10     -21.8017      2.00000
     11     -21.7859      2.00000
     12     -21.7775      2.00000
     13     -20.0359      2.00000
     14     -20.0336      2.00000
     15     -20.0323      2.00000
     16     -20.0317      2.00000
     17     -19.7785      2.00000
     18     -19.7494      2.00000
     19     -19.6998      2.00000
     20     -19.6824      2.00000
     21     -19.6060      2.00000
     22     -19.6019      2.00000
     23     -19.5490      2.00000
     24     -19.5454      2.00000
     25     -19.5093      2.00000
     26     -19.5014      2.00000
     27     -19.4693      2.00000
     28     -19.4665      2.00000
     29     -14.4666      2.00000
     30     -14.4653      2.00000
     31     -14.4644      2.00000
     32     -14.4633      2.00000
     33      -9.8355      2.00000
     34      -9.8053      2.00000
     35      -9.7553      2.00000
     36      -9.7154      2.00000
     37      -9.6376      2.00000
     38      -9.6266      2.00000
     39      -9.5847      2.00000
     40      -9.5586      2.00000
     41      -9.3845      2.00000
     42      -9.2978      2.00000
     43      -9.2657      2.00000
     44      -9.2207      2.00000
     45      -8.7182      2.00000
     46      -8.7065      2.00000
     47      -8.5850      2.00000
     48      -8.5763      2.00000
     49      -8.4114      2.00000
     50      -8.3607      2.00000
     51      -8.3027      2.00000
     52      -8.2773      2.00000
     53      -8.2107      2.00000
     54      -8.1355      2.00000
     55      -8.1133      2.00000
     56      -7.9871      2.00000
     57      -7.5404      2.00000
     58      -7.5198      2.00000
     59      -7.4928      2.00000
     60      -7.4703      2.00000
     61      -7.3989      2.00000
     62      -7.3760      2.00000
     63      -7.3639      2.00000
     64      -7.3446      2.00000
     65      -7.0982      2.00000
     66      -7.0910      2.00000
     67      -7.0759      2.00000
     68      -7.0478      2.00000
     69      -6.7527      2.00000
     70      -6.6886      2.00000
     71      -6.6789      2.00000
     72      -6.6448      2.00000
     73      -6.5741      2.00000
     74      -6.5547      2.00000
     75      -6.4783      2.00000
     76      -6.4296      2.00000
     77      -6.3230      2.00000
     78      -6.3095      2.00000
     79      -6.2464      2.00000
     80      -6.2030      2.00000
     81      -5.9900      2.00000
     82      -5.9269      2.00000
     83      -5.8112      2.00000
     84      -5.7794      2.00000
     85      -5.6414      2.00000
     86      -5.6084      2.00000
     87      -5.5742      2.00000
     88      -5.5401      2.00000
     89      -5.5041      2.00000
     90      -5.4867      2.00000
     91      -5.4176      2.00000
     92      -5.3667      2.00000
     93      -5.2239      2.00000
     94      -5.1645      2.00000
     95      -5.1190      2.00000
     96      -5.1047      2.00000
     97      -4.8882      2.00000
     98      -4.8297      2.00000
     99      -4.7760      2.00000
    100      -4.7385      2.00000
    101      -4.6966      2.00000
    102      -4.6692      2.00000
    103      -4.6252      2.00000
    104      -4.6129      2.00000
    105      -4.5834      2.00000
    106      -4.5139      2.00000
    107      -4.4626      2.00000
    108      -4.4261      2.00000
    109      -4.2657      2.00000
    110      -4.2482      2.00000
    111      -4.2403      2.00000
    112      -4.2164      2.00000
    113      -4.1150      2.00000
    114      -4.0404      2.00000
    115      -4.0110      2.00000
    116      -3.8812      2.00000
    117      -3.3343      2.00000
    118      -3.1311      2.00000
    119      -2.9346      2.00000
    120      -2.8807      2.00000
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    122      -2.7643      2.00000
    123      -2.6223      2.00000
    124      -2.5361      2.00000
    125      -2.4781      2.00000
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    128      -2.3335      2.00000
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    133      -2.1744      2.00000
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    140      -1.9283      2.00000
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    142      -1.8001      2.00000
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    146      -1.4483      2.00000
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    150      -1.1691      2.00000
    151      -1.1339      2.00000
    152      -1.1051      2.00000
    153      -0.9556      2.00082
    154      -0.8922      2.01196
    155      -0.8302      2.05820
    156      -0.7746      2.02648
    157       3.5959      0.00000
    158       3.6416      0.00000
    159       3.7030      0.00000
    160       3.7622      0.00000
    161       3.8259      0.00000
    162       3.8774      0.00000
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    164       3.9490      0.00000
    165       4.1318      0.00000
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    168       4.3319      0.00000
    169       5.0680      0.00000
    170       5.4361      0.00000
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    175       6.0465      0.00000
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    184       7.3402      0.00000
    185       7.6650      0.00000
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    187       7.8532      0.00000
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    189       8.0363      0.00000
    190       8.0692      0.00000
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    192       8.2220      0.00000
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    213       9.9870      0.00000
    214      10.0337      0.00000
    215      10.1089      0.00000
    216      10.1512      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9938      2.00000
      3     -21.9662      2.00000
      4     -21.9526      2.00000
      5     -21.8808      2.00000
      6     -21.8764      2.00000
      7     -21.8446      2.00000
      8     -21.8360      2.00000
      9     -21.8132      2.00000
     10     -21.8026      2.00000
     11     -21.7866      2.00000
     12     -21.7766      2.00000
     13     -20.0358      2.00000
     14     -20.0336      2.00000
     15     -20.0325      2.00000
     16     -20.0316      2.00000
     17     -19.7781      2.00000
     18     -19.7494      2.00000
     19     -19.7004      2.00000
     20     -19.6830      2.00000
     21     -19.6051      2.00000
     22     -19.6021      2.00000
     23     -19.5484      2.00000
     24     -19.5454      2.00000
     25     -19.5073      2.00000
     26     -19.5042      2.00000
     27     -19.4717      2.00000
     28     -19.4640      2.00000
     29     -14.4666      2.00000
     30     -14.4653      2.00000
     31     -14.4645      2.00000
     32     -14.4633      2.00000
     33      -9.8355      2.00000
     34      -9.8052      2.00000
     35      -9.7554      2.00000
     36      -9.7154      2.00000
     37      -9.6374      2.00000
     38      -9.6263      2.00000
     39      -9.5848      2.00000
     40      -9.5588      2.00000
     41      -9.3846      2.00000
     42      -9.2982      2.00000
     43      -9.2651      2.00000
     44      -9.2206      2.00000
     45      -8.7180      2.00000
     46      -8.7068      2.00000
     47      -8.5846      2.00000
     48      -8.5765      2.00000
     49      -8.4117      2.00000
     50      -8.3601      2.00000
     51      -8.3028      2.00000
     52      -8.2774      2.00000
     53      -8.2110      2.00000
     54      -8.1356      2.00000
     55      -8.1137      2.00000
     56      -7.9876      2.00000
     57      -7.5384      2.00000
     58      -7.5192      2.00000
     59      -7.4939      2.00000
     60      -7.4708      2.00000
     61      -7.3986      2.00000
     62      -7.3765      2.00000
     63      -7.3630      2.00000
     64      -7.3455      2.00000
     65      -7.0979      2.00000
     66      -7.0909      2.00000
     67      -7.0763      2.00000
     68      -7.0477      2.00000
     69      -6.7523      2.00000
     70      -6.6888      2.00000
     71      -6.6778      2.00000
     72      -6.6447      2.00000
     73      -6.5747      2.00000
     74      -6.5550      2.00000
     75      -6.4779      2.00000
     76      -6.4300      2.00000
     77      -6.3226      2.00000
     78      -6.3118      2.00000
     79      -6.2459      2.00000
     80      -6.2017      2.00000
     81      -5.9889      2.00000
     82      -5.9278      2.00000
     83      -5.8118      2.00000
     84      -5.7790      2.00000
     85      -5.6415      2.00000
     86      -5.6090      2.00000
     87      -5.5742      2.00000
     88      -5.5396      2.00000
     89      -5.5046      2.00000
     90      -5.4858      2.00000
     91      -5.4182      2.00000
     92      -5.3661      2.00000
     93      -5.2241      2.00000
     94      -5.1647      2.00000
     95      -5.1189      2.00000
     96      -5.1050      2.00000
     97      -4.8880      2.00000
     98      -4.8299      2.00000
     99      -4.7762      2.00000
    100      -4.7383      2.00000
    101      -4.6966      2.00000
    102      -4.6693      2.00000
    103      -4.6254      2.00000
    104      -4.6131      2.00000
    105      -4.5834      2.00000
    106      -4.5137      2.00000
    107      -4.4626      2.00000
    108      -4.4261      2.00000
    109      -4.2658      2.00000
    110      -4.2481      2.00000
    111      -4.2407      2.00000
    112      -4.2160      2.00000
    113      -4.1148      2.00000
    114      -4.0407      2.00000
    115      -4.0103      2.00000
    116      -3.8815      2.00000
    117      -3.3342      2.00000
    118      -3.1315      2.00000
    119      -2.9355      2.00000
    120      -2.8811      2.00000
    121      -2.8041      2.00000
    122      -2.7639      2.00000
    123      -2.6224      2.00000
    124      -2.5354      2.00000
    125      -2.4790      2.00000
    126      -2.4230      2.00000
    127      -2.3662      2.00000
    128      -2.3337      2.00000
    129      -2.2979      2.00000
    130      -2.2731      2.00000
    131      -2.2434      2.00000
    132      -2.2128      2.00000
    133      -2.1743      2.00000
    134      -2.1128      2.00000
    135      -2.0781      2.00000
    136      -2.0482      2.00000
    137      -2.0140      2.00000
    138      -1.9910      2.00000
    139      -1.9606      2.00000
    140      -1.9283      2.00000
    141      -1.8613      2.00000
    142      -1.8003      2.00000
    143      -1.7549      2.00000
    144      -1.7389      2.00000
    145      -1.4824      2.00000
    146      -1.4482      2.00000
    147      -1.3477      2.00000
    148      -1.2880      2.00000
    149      -1.2327      2.00000
    150      -1.1692      2.00000
    151      -1.1344      2.00000
    152      -1.1052      2.00000
    153      -0.9557      2.00081
    154      -0.8920      2.01204
    155      -0.8301      2.05831
    156      -0.7744      2.02580
    157       3.5966      0.00000
    158       3.6408      0.00000
    159       3.7019      0.00000
    160       3.7630      0.00000
    161       3.8280      0.00000
    162       3.8756      0.00000
    163       3.9056      0.00000
    164       3.9494      0.00000
    165       4.1321      0.00000
    166       4.2157      0.00000
    167       4.2623      0.00000
    168       4.3318      0.00000
    169       5.0685      0.00000
    170       5.4354      0.00000
    171       5.5039      0.00000
    172       5.7120      0.00000
    173       5.8470      0.00000
    174       5.9916      0.00000
    175       6.0471      0.00000
    176       6.1653      0.00000
    177       6.3456      0.00000
    178       6.3966      0.00000
    179       6.4614      0.00000
    180       6.6032      0.00000
    181       7.0556      0.00000
    182       7.1072      0.00000
    183       7.2674      0.00000
    184       7.3402      0.00000
    185       7.6647      0.00000
    186       7.7630      0.00000
    187       7.8532      0.00000
    188       7.9514      0.00000
    189       8.0366      0.00000
    190       8.0699      0.00000
    191       8.1407      0.00000
    192       8.2210      0.00000
    193       8.3413      0.00000
    194       8.3692      0.00000
    195       8.4294      0.00000
    196       8.4790      0.00000
    197       8.6132      0.00000
    198       8.6655      0.00000
    199       8.8272      0.00000
    200       8.9433      0.00000
    201       9.0517      0.00000
    202       9.1139      0.00000
    203       9.1684      0.00000
    204       9.2753      0.00000
    205       9.3053      0.00000
    206       9.4126      0.00000
    207       9.5104      0.00000
    208       9.5723      0.00000
    209       9.6620      0.00000
    210       9.7462      0.00000
    211       9.8148      0.00000
    212       9.8998      0.00000
    213       9.9869      0.00000
    214      10.0331      0.00000
    215      10.1092      0.00000
    216      10.1509      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.969 -15.844   0.102   0.036   0.031  -0.128  -0.045  -0.039
-15.844  19.382  -0.129  -0.045  -0.039   0.163   0.057   0.049
  0.102  -0.129  -9.513  -0.016  -0.071  11.628   0.021   0.095
  0.036  -0.045  -0.016  -9.410  -0.029   0.021  11.490   0.039
  0.031  -0.039  -0.071  -0.029  -9.407   0.095   0.039  11.485
 -0.128   0.163  11.628   0.021   0.095 -14.102  -0.027  -0.127
 -0.045   0.057   0.021  11.490   0.039  -0.027 -13.918  -0.053
 -0.039   0.049   0.095   0.039  11.485  -0.127  -0.053 -13.910
 total augmentation occupancy for first ion, spin component:           1
  2.769   0.473  -0.426  -0.136  -0.162  -0.187  -0.061  -0.069
  0.473   0.156  -0.369  -0.124  -0.125  -0.096  -0.032  -0.035
 -0.426  -0.369   2.471   0.163   0.186   0.436   0.057   0.122
 -0.136  -0.124   0.163   2.024  -0.017   0.057   0.216   0.027
 -0.162  -0.125   0.186  -0.017   2.200   0.122   0.028   0.255
 -0.187  -0.096   0.436   0.057   0.122   0.095   0.017   0.034
 -0.061  -0.032   0.057   0.216   0.028   0.017   0.031   0.006
 -0.069  -0.035   0.122   0.027   0.255   0.034   0.006   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.564   0.000   5.136
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.561   0.000   5.131
 18        1.570   3.562   0.000   5.132
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.708   0.000   2.583
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.393   9.916  10.687
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.944 131.269  39.663 249.876

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.75: real time    3.75
    STRESS:  cpu time    7.52: real time    7.53
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3833.66105 -2963.59887 -3820.96711     0.88538    -1.34651    -0.36566
  Hartree  3197.38108  3662.07067  3273.95505     0.37799    -0.58448    -0.03249
  E(xc)   -1437.41342 -1435.01276 -1436.89171     0.00043    -0.00162    -0.00063
  Local   -3197.07546 -4502.48739 -3306.56349    -1.14772     1.84328     0.35521
  n-local  -948.37119  -979.46716  -965.27094     0.00452     0.00970     0.00383
  augment   313.69104   319.30311   317.86838    -0.00600     0.00625     0.00444
  Kinetic  5261.17501  5254.31578  5293.49387    -0.08151     0.11405     0.02994
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.91974     0.31713     0.81778     0.03310     0.04067    -0.00537
  in kB       1.92840     0.66493     1.71464     0.06941     0.08528    -0.01125
  external pressure =        1.44 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.101E+03 -.915E+02 -.114E+03   -.889E+02 0.131E+03 0.128E+03   -.119E+02 -.399E+02 -.142E+02   -.587E-02 -.105E-02 -.331E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.425E-03 -.558E-03 -.559E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.670E-03 0.180E-03 0.528E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.746E-03 0.541E-03 -.485E-02
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.747E+01 -.117E+02   0.351E-02 0.234E-02 0.365E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.265E-03 -.182E-05 -.492E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.452E-03 0.384E-03 0.643E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.197E-03 -.743E-03 -.642E-02
   -.759E+02 -.891E+02 0.126E+03   0.112E+03 0.770E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.438E-03 -.774E-03 0.510E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.768E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.466E-03 0.908E-03 -.519E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.768E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.555E-03 -.255E-03 0.316E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.357E-03 0.789E-03 -.386E-02
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.481E-03 -.235E-03 0.407E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.973E-04 0.218E-03 -.379E-02
   -.642E+02 0.752E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.618E-03 -.445E-03 0.372E-02
   0.641E+02 -.753E+02 0.128E+03   -.471E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.527E-03 0.428E-03 -.533E-02
   -.818E+02 -.160E+03 -.495E+01   0.911E+02 0.183E+03 -.286E+02   -.932E+01 -.228E+02 0.335E+02   0.933E-03 0.938E-03 0.543E-02
   0.819E+02 0.160E+03 -.473E+01   -.913E+02 -.183E+03 -.288E+02   0.931E+01 0.228E+02 0.335E+02   0.102E-03 0.908E-03 -.494E-02
   -.820E+02 0.160E+03 -.491E+01   0.913E+02 -.183E+03 -.286E+02   -.931E+01 0.228E+02 0.335E+02   -.170E-03 -.107E-02 0.480E-02
   0.820E+02 -.160E+03 -.479E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.199E-03 0.445E-04 -.461E-02
   0.100E+02 -.161E+03 0.423E+01   -.198E+02 0.185E+03 0.296E+02   0.983E+01 -.245E+02 -.339E+02   -.279E-03 -.238E-03 -.155E-02
   -.101E+02 0.161E+03 0.433E+01   0.200E+02 -.185E+03 0.295E+02   -.983E+01 0.245E+02 -.339E+02   -.477E-03 0.135E-02 0.221E-02
   0.994E+01 0.161E+03 0.416E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   -.237E-03 -.903E-03 -.101E-02
   -.991E+01 -.161E+03 0.414E+01   0.197E+02 0.185E+03 0.297E+02   -.984E+01 -.245E+02 -.339E+02   -.349E-03 0.471E-03 0.123E-02
   -.584E+02 0.819E+02 0.399E+02   0.628E+02 -.869E+02 -.439E+02   -.437E+01 0.495E+01 0.390E+01   0.763E-03 0.274E-02 0.361E-02
   0.588E+02 -.811E+02 0.411E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.273E-03 -.384E-03 -.351E-02
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.449E+02   -.439E+01 -.494E+01 0.395E+01   -.224E-03 0.496E-03 0.343E-02
   0.588E+02 0.811E+02 0.411E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.495E-04 -.766E-04 -.349E-02
   0.425E+02 0.387E+02 -.922E+02   -.455E+02 -.421E+02 0.985E+02   0.300E+01 0.343E+01 -.636E+01   0.566E-04 -.495E-03 0.346E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.984E+02   -.300E+01 -.343E+01 -.637E+01   -.165E-03 0.354E-03 -.353E-02
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.273E-03 -.796E-04 0.353E-02
   -.425E+02 0.387E+02 -.920E+02   0.455E+02 -.422E+02 0.984E+02   -.300E+01 0.343E+01 -.637E+01   -.972E-04 0.449E-03 -.352E-02
   -.270E+02 0.110E+03 -.462E+01   0.272E+02 -.118E+03 0.448E+01   -.290E+00 0.777E+01 0.150E+00   -.120E-03 -.994E-03 0.129E-02
   0.270E+02 -.110E+03 -.457E+01   -.273E+02 0.118E+03 0.443E+01   0.289E+00 -.777E+01 0.150E+00   0.135E-04 -.146E-03 -.157E-02
   -.271E+02 -.110E+03 -.469E+01   0.274E+02 0.118E+03 0.454E+01   -.290E+00 -.777E+01 0.151E+00   0.712E-04 -.195E-03 0.124E-02
   0.271E+02 0.110E+03 -.466E+01   -.274E+02 -.118E+03 0.451E+01   0.289E+00 0.777E+01 0.151E+00   -.134E-05 0.632E-04 -.133E-02
   -.327E+02 0.361E+02 0.224E+02   0.358E+02 -.398E+02 -.253E+02   -.316E+01 0.372E+01 0.293E+01   -.374E-03 0.119E-02 0.122E-02
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.370E-04 -.949E-04 -.946E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   -.167E-04 0.417E-04 0.785E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.141E-04 -.148E-03 -.898E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.823E-04 -.285E-03 0.119E-02
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.504E+02   -.222E+01 -.247E+01 -.466E+01   0.697E-04 0.673E-04 -.978E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.131E-03 -.964E-04 0.113E-02
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.504E+02   -.222E+01 0.247E+01 -.466E+01   -.134E-03 0.360E-04 -.102E-02
   -.705E+01 0.548E+02 -.724E+00   0.736E+01 -.604E+02 0.626E+00   -.313E+00 0.569E+01 0.941E-01   -.235E-03 -.713E-04 0.307E-03
   0.708E+01 -.548E+02 -.724E+00   -.740E+01 0.605E+02 0.627E+00   0.312E+00 -.569E+01 0.944E-01   0.589E-04 -.915E-04 -.440E-03
   -.710E+01 -.548E+02 -.747E+00   0.741E+01 0.605E+02 0.648E+00   -.312E+00 -.569E+01 0.947E-01   0.245E-04 0.111E-03 0.430E-03
   0.709E+01 0.548E+02 -.739E+00   -.741E+01 -.604E+02 0.642E+00   0.312E+00 0.569E+01 0.946E-01   -.291E-04 -.420E-04 -.392E-03
   -.118E+02 -.278E+02 0.234E+02   0.123E+02 0.337E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.119E-03 -.265E-03 0.700E-03
   0.117E+02 0.278E+02 0.234E+02   -.123E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.144E-04 -.335E-04 -.613E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.122E-04 -.296E-03 0.713E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.944E-04 0.232E-04 -.729E-03
   0.354E+01 0.243E+02 0.304E+02   -.282E+01 -.290E+02 -.352E+02   -.727E+00 0.464E+01 0.479E+01   0.366E-03 0.246E-03 0.915E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.695E-04 0.553E-04 -.750E-03
   0.361E+01 -.244E+02 0.305E+02   -.289E+01 0.290E+02 -.352E+02   -.728E+00 -.464E+01 0.479E+01   -.789E-04 0.130E-03 0.886E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.872E-04 -.115E-03 -.907E-03
   -.389E+02 0.811E+00 -.190E+02   0.437E+02 -.180E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.351E-03 -.672E-04 -.103E-03
   0.389E+02 -.802E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.337E-04 -.322E-05 -.116E-03
   -.389E+02 -.803E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.149E-03 -.232E-04 0.479E-04
   0.389E+02 0.805E+00 -.191E+02   -.436E+02 -.180E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.166E-03 0.758E-05 -.212E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.769E-04 -.196E-03 -.205E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.141E-03 -.917E-04 0.112E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.136E-03 -.148E-03 -.202E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.254E-03 0.270E-04 0.162E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.317E-05 0.129E-03 -.234E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.376E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.168E-03 -.514E-04 0.101E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.376E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.663E-05 0.177E-03 -.367E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.224E-03 -.556E-04 0.190E-03
   -.513E+02 0.399E+00 0.464E+02   0.562E+02 0.655E-01 -.493E+02   -.494E+01 -.468E+00 0.294E+01   0.791E-03 -.660E-04 0.245E-02
   0.511E+02 -.351E+00 0.464E+02   -.561E+02 -.109E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.307E-03 -.336E-04 -.218E-02
   -.511E+02 -.365E+00 0.463E+02   0.560E+02 -.950E-01 -.493E+02   -.495E+01 0.465E+00 0.294E+01   -.295E-03 -.365E-03 0.229E-02
   0.511E+02 0.361E+00 0.464E+02   -.560E+02 0.100E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.224E-03 -.130E-03 -.244E-02
   0.140E+03 0.201E+02 0.404E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.539E-03 0.377E-04 0.569E-03
   -.140E+03 -.201E+02 0.411E+01   0.168E+03 0.251E+02 -.197E+02   -.275E+02 -.497E+01 0.156E+02   -.895E-03 -.241E-03 -.826E-03
   0.140E+03 -.201E+02 0.405E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.167E-03 0.197E-03 0.901E-03
   -.140E+03 0.201E+02 0.406E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.671E-03 -.730E-04 -.904E-03
   -.318E+02 0.528E+01 -.165E+01   0.312E+02 -.543E+01 0.149E+01   0.648E+00 0.154E+00 0.142E+00   -.581E-03 -.153E-02 0.120E-01
   0.310E+02 -.554E+01 -.899E+00   -.304E+02 0.568E+01 0.801E+00   -.641E+00 -.144E+00 0.112E+00   0.238E-03 0.590E-03 -.151E-01
   -.309E+02 -.553E+01 -.125E+01   0.303E+02 0.567E+01 0.113E+01   0.637E+00 -.145E+00 0.113E+00   -.963E-03 0.215E-02 0.102E-01
   0.310E+02 0.554E+01 -.101E+01   -.303E+02 -.569E+01 0.903E+00   -.642E+00 0.145E+00 0.116E+00   -.265E-03 0.933E-03 -.929E-02
 -----------------------------------------------------------------------------------------------
   0.301E-01 0.119E+00 -.872E+02   -.380E-12 -.408E-12 -.316E-13   -.245E-01 -.126E+00 0.871E+02   -.713E-02 0.649E-02 -.132E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.04542         0.003657      0.095518      0.063812
      5.85174      4.41008      7.77832         0.008438     -0.000577      0.002831
      7.23227      0.58482      2.05292        -0.008351     -0.000419      0.002430
      1.49040      7.06570      7.77832         0.008493      0.000614      0.002309
      1.17849      1.78907      2.03720        -0.008305      0.013505      0.019486
      7.54419      5.86146      7.76259         0.001756     -0.006429      0.002795
      5.53982      2.03619      2.03720        -0.002016     -0.006188      0.004024
      3.18285      5.61433      7.76259         0.002023      0.006481      0.001826
      3.88750      5.58035      0.47905        -0.001094      0.003113     -0.001760
      4.83517      2.07017      6.20445         0.001057     -0.001123     -0.001275
      8.24884      5.89543      0.47905        -0.001632     -0.001251     -0.000639
      0.47384      1.75509      6.20445         0.001997      0.001523     -0.001738
      2.19921      7.04183      0.44383         0.002028     -0.001635     -0.001510
      6.52346      0.60869      6.16923        -0.003140      0.000314     -0.000734
      6.56055      4.43396      0.44383         0.002890      0.000513     -0.000054
      2.16213      3.21657      6.16923        -0.002779      0.000094     -0.001904
      4.95944      4.93485      3.06032         0.000149     -0.006704     -0.006513
      3.76324      2.71567      8.78572        -0.002795      0.003992     -0.008652
      0.59810      6.54093      3.06032         0.001955      0.004094     -0.005622
      8.12457      1.10959      8.78572        -0.001906     -0.004478     -0.005967
      4.40000      4.87738      5.22096         0.000315     -0.007167      0.000985
      4.32268      2.77314     10.94636         0.001836      0.006707     -0.003576
      0.03866      6.59841      5.22096        -0.000144      0.005921      0.003475
      8.68401      1.05212     10.94636         0.000047     -0.006475      0.001434
      2.37244      2.12406      1.73943         0.000604     -0.102994     -0.090521
      6.35023      5.52646      7.46483        -0.014451      0.016285     -0.013707
      6.73378      1.70120      1.73943         0.014770      0.016360     -0.013668
      1.98889      5.94933      7.46483        -0.014589     -0.016237     -0.014006
      2.81168      6.04831      0.95156        -0.005301     -0.006257      0.013065
      5.91099      1.60222      6.67695         0.005729      0.007338      0.013227
      7.17302      5.42748      0.95156        -0.005141      0.007066      0.012828
      1.54966      2.22304      6.67695         0.005006     -0.008043      0.013561
      4.70718      4.30298      4.13649        -0.001448      0.016502      0.006498
      4.01549      3.34754      9.86189         0.002273     -0.015841      0.008835
      0.34584      7.17281      4.13649        -0.000731     -0.014268      0.004825
      8.37683      0.47772      9.86189         0.000916      0.014539      0.005655
      2.98832      1.39735      1.17067        -0.003169     -0.014648      0.008980
      5.73435      6.25318      6.89606         0.001037     -0.002155      0.001130
      7.34966      2.42791      1.17067        -0.001023     -0.002266      0.001126
      1.37301      5.22261      6.89606         0.000991      0.002263      0.001103
      2.37727      5.57205      1.85315         0.000381      0.001813     -0.000900
      6.34540      2.07847      7.57855        -0.000324     -0.001119     -0.000495
      6.73861      5.90374      1.85315         0.000385     -0.001078     -0.000564
      1.98406      1.74679      7.57855        -0.000208      0.001245     -0.000505
      4.76269      3.19589      4.11436        -0.000195      0.000009     -0.001112
      3.95998      4.45464      9.83976         0.000208     -0.000863     -0.001271
      0.40136      0.62937      4.11436        -0.000143     -0.001034     -0.001428
      8.32132      7.02115      9.83976         0.000212      0.001021     -0.001238
      0.71609      4.85159      3.46300        -0.001197      0.003381      0.001329
      8.00658      2.79893      9.18840         0.000757     -0.002281      0.001448
      5.07743      6.62420      3.46300        -0.000736     -0.001680      0.001420
      3.64524      1.02633      9.18840         0.000799      0.002656      0.001488
      0.74117      3.15247      3.13074        -0.004328      0.005870      0.005786
      7.98150      4.49805      8.85614         0.002839     -0.007677      0.007947
      5.10251      0.67279      3.13074        -0.002726     -0.007751      0.007559
      3.62016      6.97773      8.85614         0.002891      0.007740      0.008017
      1.38574      3.72703      4.60455        -0.003240      0.003015     -0.005463
      7.33694      3.92350     10.32994         0.002714     -0.002721     -0.007016
      5.74708      0.09823      4.60455        -0.002640     -0.002672     -0.006869
      2.97560      7.55229     10.32994         0.002658      0.002748     -0.006501
      7.95018      4.68042      4.99747         0.003906     -0.003563     -0.001659
      0.77249      2.97011     10.72287        -0.003389      0.004065     -0.001399
      3.58884      6.79537      4.99747         0.003449      0.003994     -0.001526
      5.13383      0.85515     10.72287        -0.003861     -0.003701     -0.001529
      8.13240      3.03149      5.17369        -0.000551      0.006557     -0.003839
      0.59027      4.61903     10.89909         0.000845     -0.006970     -0.003767
      3.77106      0.79377      5.17369        -0.000492     -0.006907     -0.003550
      4.95161      6.85675     10.89909         0.000433      0.006821     -0.003760
      0.63090      3.88174      3.88237         0.011068     -0.004444     -0.001295
      8.09177      3.76879      9.60776        -0.009400      0.005379     -0.001393
      4.99224      7.59405      3.88237         0.009206      0.004988     -0.001570
      3.73043      0.05648      9.60776        -0.009332     -0.005454     -0.001341
      8.04581      3.79255      4.47702        -0.010264     -0.004675      0.002683
      0.67686      3.85797     10.20242         0.010543      0.004110      0.003608
      3.68447      0.03271      4.47702        -0.010367      0.004353      0.003578
      5.03820      7.61781     10.20242         0.010842     -0.004196      0.003122
      4.72373      3.82033      1.26521         0.008278      0.002097     -0.009780
      3.99894      3.83020      6.99060        -0.000682     -0.001114      0.000043
      0.36239      0.00493      1.26521         0.002356     -0.000100     -0.000942
      8.36028      7.64559      6.99060        -0.000644      0.000553     -0.001704
 -----------------------------------------------------------------------------------
    total drift:                               -0.001502     -0.000992     -0.158626


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62167953 eV

  energy  without entropy=     -482.63894606  energy(sigma->0) =     -482.62743504

 d Force =-0.6082878E-05[-0.957E-03, 0.945E-03]  d Energy =-0.5769794E-05-0.313E-06
 d Force =-0.1929695E+01[-0.192E+01,-0.194E+01]  d Ewald  =-0.1929813E+01 0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   9/ 66
  Displacement:        2/  2
  Total:              18/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.03: real time    0.02
    ORTHCH:  cpu time    0.91: real time    0.91
     LOOP+:  cpu time   40.52: real time   42.34


----------------------------------------- Iteration   20(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.76: real time    4.76
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.85: real time    4.86

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.1411528E-02  (-0.6130524E-01)
 number of electron     312.0020659 magnetization 
 augmentation part       51.5895160 magnetization 

 Broyden mixing:
  rms(total) = 0.14507E-01    rms(broyden)= 0.14431E-01
  rms(prec ) = 0.16236E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.17609768
  -Hartree energ DENC   =    -10133.05829933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.36037922
  PAW double counting   =     28144.42713918   -28905.57446933
  entropy T*S    EENTRO =         0.01729900
  eigenvalues    EBANDS =     -2545.00541825
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62026870 eV

  energy without entropy =     -482.63756770  energy(sigma->0) =     -482.62603504


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.42: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.73

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.3089702E-03  (-0.6219780E-03)
 number of electron     312.0020659 magnetization 
 augmentation part       51.5896803 magnetization 

 Broyden mixing:
  rms(total) = 0.77639E-02    rms(broyden)= 0.77544E-02
  rms(prec ) = 0.89250E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4820
  1.4820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.17609768
  -Hartree energ DENC   =    -10133.17415906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.36800481
  PAW double counting   =     28146.68134406   -28907.81919288
  entropy T*S    EENTRO =         0.01725823
  eigenvalues    EBANDS =     -2544.90693362
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62057767 eV

  energy without entropy =     -482.63783590  energy(sigma->0) =     -482.62633042


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.70: real time    5.70
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.78: real time    5.79

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1018087E-03  (-0.3734886E-04)
 number of electron     312.0020659 magnetization 
 augmentation part       51.5893999 magnetization 

 Broyden mixing:
  rms(total) = 0.24424E-02    rms(broyden)= 0.24389E-02
  rms(prec ) = 0.28294E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4509
  1.0025  1.8993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.17609768
  -Hartree energ DENC   =    -10133.23960636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.37224253
  PAW double counting   =     28148.15495947   -28909.29646358
  entropy T*S    EENTRO =         0.01722890
  eigenvalues    EBANDS =     -2544.84193762
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62047586 eV

  energy without entropy =     -482.63770476  energy(sigma->0) =     -482.62621883


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.48: real time    5.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.56: real time    5.57

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) :-0.3031346E-07  (-0.8515351E-05)
 number of electron     312.0020659 magnetization 
 augmentation part       51.5894192 magnetization 

 Broyden mixing:
  rms(total) = 0.12889E-02    rms(broyden)= 0.12882E-02
  rms(prec ) = 0.14667E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3318
  2.0705  0.9624  0.9624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.17609768
  -Hartree energ DENC   =    -10133.23426929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.37187038
  PAW double counting   =     28148.64733991   -28909.78941852
  entropy T*S    EENTRO =         0.01722835
  eigenvalues    EBANDS =     -2544.84632752
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62047589 eV

  energy without entropy =     -482.63770424  energy(sigma->0) =     -482.62621868


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.69: real time    5.69
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.73: real time    5.75

 eigenvalue-minimisations  :  4824
 total energy-change (2. order) : 0.5333673E-06  (-0.9615314E-06)
 number of electron     312.0020659 magnetization 
 augmentation part       51.5894192 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.17609768
  -Hartree energ DENC   =    -10133.23238314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.37172873
  PAW double counting   =     28148.90508609   -28910.04672532
  entropy T*S    EENTRO =         0.01723208
  eigenvalues    EBANDS =     -2544.84851460
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62047536 eV

  energy without entropy =     -482.63770744  energy(sigma->0) =     -482.62621939


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8383
   2-  1s   -505.8692
   3-  1s   -505.8744
   4-  1s   -505.8695
   5-  1s   -506.0233
   6-  1s   -506.0274
   7-  1s   -506.0275
   8-  1s   -506.0268
   9-  1s   -506.0289
  10-  1s   -506.0318
  11-  1s   -506.0333
  12-  1s   -506.0332
  13-  1s   -506.1456
  14-  1s   -506.1473
  15-  1s   -506.1474
  16-  1s   -506.1476
  17-  1s   -505.9711
  18-  1s   -505.9720
  19-  1s   -505.9784
  20-  1s   -505.9764
  21-  1s   -505.9146
  22-  1s   -505.9126
  23-  1s   -505.9197
  24-  1s   -505.9207
  25-  1s   -267.2247
  26-  1s   -267.2575
  27-  1s   -267.2604
  28-  1s   -267.2576
  29-  1s   -267.3717
  30-  1s   -267.3744
  31-  1s   -267.3750
  32-  1s   -267.3749
  33-  1s   -267.2730
  34-  1s   -267.2726
  35-  1s   -267.2793
  36-  1s   -267.2782
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3192
  70-  1s   -378.3152
  71-  1s   -378.3142
  72-  1s   -378.3134
  73-  1s   -376.6165
  74-  1s   -376.6151
  75-  1s   -376.6136
  76-  1s   -376.6127
  77-  1s  -9518.5374  2s  -1151.9815  2p   -997.6318  3s   -123.5660  3p    -77.7633
     
  78-  1s  -9518.5424  2s  -1151.9864  2p   -997.6367  3s   -123.5711  3p    -77.7684
     
  79-  1s  -9518.5518  2s  -1151.9955  2p   -997.6458  3s   -123.5795  3p    -77.7768
     
  80-  1s  -9518.5443  2s  -1151.9883  2p   -997.6386  3s   -123.5727  3p    -77.7701
     

 E-fermi :  -0.6837     XC(G=0):  -8.6682     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0717      2.00000
      2     -22.0275      2.00000
      3     -21.9431      2.00000
      4     -21.9405      2.00000
      5     -21.8831      2.00000
      6     -21.8683      2.00000
      7     -21.8356      2.00000
      8     -21.8239      2.00000
      9     -21.8140      2.00000
     10     -21.8028      2.00000
     11     -21.7869      2.00000
     12     -21.7694      2.00000
     13     -20.0424      2.00000
     14     -20.0355      2.00000
     15     -20.0323      2.00000
     16     -20.0310      2.00000
     17     -19.8468      2.00000
     18     -19.7959      2.00000
     19     -19.6591      2.00000
     20     -19.6546      2.00000
     21     -19.6034      2.00000
     22     -19.5846      2.00000
     23     -19.5569      2.00000
     24     -19.5433      2.00000
     25     -19.5197      2.00000
     26     -19.4784      2.00000
     27     -19.4691      2.00000
     28     -19.4662      2.00000
     29     -14.4707      2.00000
     30     -14.4686      2.00000
     31     -14.4625      2.00000
     32     -14.4608      2.00000
     33      -9.9374      2.00000
     34      -9.8829      2.00000
     35      -9.8632      2.00000
     36      -9.8055      2.00000
     37      -9.7407      2.00000
     38      -9.6707      2.00000
     39      -9.5961      2.00000
     40      -9.5910      2.00000
     41      -9.2692      2.00000
     42      -9.1503      2.00000
     43      -9.1285      2.00000
     44      -9.0381      2.00000
     45      -8.5991      2.00000
     46      -8.5974      2.00000
     47      -8.5917      2.00000
     48      -8.5710      2.00000
     49      -8.5236      2.00000
     50      -8.5226      2.00000
     51      -8.2622      2.00000
     52      -8.2458      2.00000
     53      -8.2324      2.00000
     54      -8.2248      2.00000
     55      -7.8158      2.00000
     56      -7.6455      2.00000
     57      -7.6286      2.00000
     58      -7.6098      2.00000
     59      -7.5389      2.00000
     60      -7.4443      2.00000
     61      -7.4302      2.00000
     62      -7.4210      2.00000
     63      -7.3526      2.00000
     64      -7.3366      2.00000
     65      -7.1536      2.00000
     66      -7.1381      2.00000
     67      -7.1302      2.00000
     68      -7.0494      2.00000
     69      -6.8075      2.00000
     70      -6.7704      2.00000
     71      -6.7393      2.00000
     72      -6.7292      2.00000
     73      -6.6535      2.00000
     74      -6.5500      2.00000
     75      -6.4870      2.00000
     76      -6.3986      2.00000
     77      -6.2671      2.00000
     78      -6.2081      2.00000
     79      -6.1111      2.00000
     80      -6.0841      2.00000
     81      -6.0550      2.00000
     82      -5.9091      2.00000
     83      -5.7584      2.00000
     84      -5.7175      2.00000
     85      -5.6822      2.00000
     86      -5.5984      2.00000
     87      -5.5763      2.00000
     88      -5.5560      2.00000
     89      -5.4983      2.00000
     90      -5.4524      2.00000
     91      -5.4217      2.00000
     92      -5.4057      2.00000
     93      -5.3025      2.00000
     94      -5.2340      2.00000
     95      -5.1441      2.00000
     96      -5.0671      2.00000
     97      -4.9871      2.00000
     98      -4.9596      2.00000
     99      -4.8253      2.00000
    100      -4.7704      2.00000
    101      -4.7552      2.00000
    102      -4.6337      2.00000
    103      -4.5860      2.00000
    104      -4.5705      2.00000
    105      -4.5187      2.00000
    106      -4.4830      2.00000
    107      -4.4405      2.00000
    108      -4.4201      2.00000
    109      -4.2612      2.00000
    110      -4.2437      2.00000
    111      -4.2040      2.00000
    112      -4.1361      2.00000
    113      -4.0996      2.00000
    114      -3.8964      2.00000
    115      -3.7726      2.00000
    116      -3.7677      2.00000
    117      -3.7467      2.00000
    118      -3.3498      2.00000
    119      -2.9816      2.00000
    120      -2.8434      2.00000
    121      -2.8109      2.00000
    122      -2.7214      2.00000
    123      -2.6718      2.00000
    124      -2.6617      2.00000
    125      -2.5887      2.00000
    126      -2.5046      2.00000
    127      -2.4770      2.00000
    128      -2.4441      2.00000
    129      -2.3617      2.00000
    130      -2.3135      2.00000
    131      -2.2927      2.00000
    132      -2.2896      2.00000
    133      -2.2029      2.00000
    134      -2.1681      2.00000
    135      -2.1080      2.00000
    136      -2.0873      2.00000
    137      -2.0758      2.00000
    138      -2.0567      2.00000
    139      -1.8707      2.00000
    140      -1.8646      2.00000
    141      -1.8262      2.00000
    142      -1.6525      2.00000
    143      -1.6406      2.00000
    144      -1.6304      2.00000
    145      -1.3517      2.00000
    146      -1.3067      2.00000
    147      -1.3052      2.00000
    148      -1.2431      2.00000
    149      -1.2414      2.00000
    150      -1.2140      2.00000
    151      -1.1655      2.00000
    152      -1.0576      2.00000
    153      -1.0274      2.00001
    154      -0.8161      2.06826
    155      -0.7471      1.87001
    156      -0.6977      1.23443
    157       3.5933      0.00000
    158       3.6327      0.00000
    159       3.6935      0.00000
    160       3.7664      0.00000
    161       3.7898      0.00000
    162       3.8905      0.00000
    163       4.0267      0.00000
    164       4.0760      0.00000
    165       4.1141      0.00000
    166       4.1286      0.00000
    167       4.2180      0.00000
    168       4.3964      0.00000
    169       4.6187      0.00000
    170       5.1035      0.00000
    171       5.7016      0.00000
    172       5.8611      0.00000
    173       6.0741      0.00000
    174       6.1385      0.00000
    175       6.3190      0.00000
    176       6.3977      0.00000
    177       6.5793      0.00000
    178       6.5964      0.00000
    179       6.7134      0.00000
    180       6.7664      0.00000
    181       6.8672      0.00000
    182       7.1117      0.00000
    183       7.1325      0.00000
    184       7.4115      0.00000
    185       7.4693      0.00000
    186       7.6083      0.00000
    187       7.7286      0.00000
    188       7.7432      0.00000
    189       7.8676      0.00000
    190       7.9210      0.00000
    191       8.0118      0.00000
    192       8.2305      0.00000
    193       8.2335      0.00000
    194       8.2647      0.00000
    195       8.3171      0.00000
    196       8.4367      0.00000
    197       8.5581      0.00000
    198       8.7085      0.00000
    199       8.7360      0.00000
    200       8.7642      0.00000
    201       8.9247      0.00000
    202       9.0862      0.00000
    203       9.2596      0.00000
    204       9.2750      0.00000
    205       9.2797      0.00000
    206       9.3792      0.00000
    207       9.4442      0.00000
    208       9.5950      0.00000
    209       9.7434      0.00000
    210       9.7464      0.00000
    211       9.7593      0.00000
    212       9.9038      0.00000
    213       9.9962      0.00000
    214      10.1738      0.00000
    215      10.1814      0.00000
    216      10.1928      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0454      2.00000
      2     -22.0061      2.00000
      3     -21.9844      2.00000
      4     -21.9615      2.00000
      5     -21.8712      2.00000
      6     -21.8549      2.00000
      7     -21.8387      2.00000
      8     -21.8327      2.00000
      9     -21.8126      2.00000
     10     -21.8041      2.00000
     11     -21.7865      2.00000
     12     -21.7739      2.00000
     13     -20.0398      2.00000
     14     -20.0354      2.00000
     15     -20.0333      2.00000
     16     -20.0318      2.00000
     17     -19.8048      2.00000
     18     -19.7610      2.00000
     19     -19.7137      2.00000
     20     -19.6914      2.00000
     21     -19.5822      2.00000
     22     -19.5639      2.00000
     23     -19.5516      2.00000
     24     -19.5427      2.00000
     25     -19.5178      2.00000
     26     -19.4952      2.00000
     27     -19.4769      2.00000
     28     -19.4732      2.00000
     29     -14.4689      2.00000
     30     -14.4666      2.00000
     31     -14.4641      2.00000
     32     -14.4624      2.00000
     33      -9.9212      2.00000
     34      -9.8913      2.00000
     35      -9.8380      2.00000
     36      -9.8098      2.00000
     37      -9.7181      2.00000
     38      -9.6567      2.00000
     39      -9.6416      2.00000
     40      -9.6171      2.00000
     41      -9.2381      2.00000
     42      -9.1795      2.00000
     43      -9.0562      2.00000
     44      -9.0232      2.00000
     45      -8.6127      2.00000
     46      -8.6031      2.00000
     47      -8.5884      2.00000
     48      -8.5783      2.00000
     49      -8.4783      2.00000
     50      -8.4180      2.00000
     51      -8.3005      2.00000
     52      -8.2591      2.00000
     53      -8.2435      2.00000
     54      -8.1916      2.00000
     55      -8.1120      2.00000
     56      -7.9657      2.00000
     57      -7.5919      2.00000
     58      -7.5281      2.00000
     59      -7.4521      2.00000
     60      -7.4203      2.00000
     61      -7.4189      2.00000
     62      -7.3921      2.00000
     63      -7.3876      2.00000
     64      -7.3553      2.00000
     65      -7.1438      2.00000
     66      -7.1304      2.00000
     67      -7.0807      2.00000
     68      -7.0586      2.00000
     69      -6.7848      2.00000
     70      -6.7309      2.00000
     71      -6.6844      2.00000
     72      -6.6369      2.00000
     73      -6.5890      2.00000
     74      -6.5633      2.00000
     75      -6.4234      2.00000
     76      -6.3959      2.00000
     77      -6.3082      2.00000
     78      -6.2476      2.00000
     79      -6.2134      2.00000
     80      -6.1396      2.00000
     81      -5.9839      2.00000
     82      -5.8500      2.00000
     83      -5.8440      2.00000
     84      -5.7277      2.00000
     85      -5.6919      2.00000
     86      -5.6159      2.00000
     87      -5.5828      2.00000
     88      -5.5580      2.00000
     89      -5.5110      2.00000
     90      -5.4955      2.00000
     91      -5.4334      2.00000
     92      -5.4196      2.00000
     93      -5.1959      2.00000
     94      -5.1623      2.00000
     95      -5.1493      2.00000
     96      -5.0756      2.00000
     97      -4.8654      2.00000
     98      -4.8115      2.00000
     99      -4.7866      2.00000
    100      -4.6905      2.00000
    101      -4.6799      2.00000
    102      -4.6277      2.00000
    103      -4.6245      2.00000
    104      -4.5693      2.00000
    105      -4.5661      2.00000
    106      -4.5126      2.00000
    107      -4.4956      2.00000
    108      -4.4383      2.00000
    109      -4.2514      2.00000
    110      -4.2293      2.00000
    111      -4.1600      2.00000
    112      -4.1443      2.00000
    113      -4.1039      2.00000
    114      -4.0452      2.00000
    115      -4.0238      2.00000
    116      -3.9788      2.00000
    117      -3.6305      2.00000
    118      -3.2886      2.00000
    119      -3.2717      2.00000
    120      -3.1069      2.00000
    121      -2.6444      2.00000
    122      -2.6415      2.00000
    123      -2.5920      2.00000
    124      -2.5399      2.00000
    125      -2.4782      2.00000
    126      -2.4321      2.00000
    127      -2.3994      2.00000
    128      -2.3960      2.00000
    129      -2.3103      2.00000
    130      -2.2694      2.00000
    131      -2.2414      2.00000
    132      -2.2006      2.00000
    133      -2.1928      2.00000
    134      -2.1638      2.00000
    135      -2.1448      2.00000
    136      -2.1193      2.00000
    137      -2.0771      2.00000
    138      -2.0139      2.00000
    139      -1.9757      2.00000
    140      -1.8600      2.00000
    141      -1.8547      2.00000
    142      -1.7254      2.00000
    143      -1.6654      2.00000
    144      -1.6588      2.00000
    145      -1.3638      2.00000
    146      -1.2945      2.00000
    147      -1.2850      2.00000
    148      -1.2705      2.00000
    149      -1.1885      2.00000
    150      -1.1802      2.00000
    151      -1.0921      2.00000
    152      -1.0409      2.00001
    153      -0.9923      2.00011
    154      -0.9055      2.00743
    155      -0.8509      2.03958
    156      -0.8219      2.06482
    157       3.6044      0.00000
    158       3.6759      0.00000
    159       3.7496      0.00000
    160       3.8183      0.00000
    161       3.8523      0.00000
    162       3.8745      0.00000
    163       3.9542      0.00000
    164       3.9887      0.00000
    165       4.0940      0.00000
    166       4.1573      0.00000
    167       4.2223      0.00000
    168       4.3379      0.00000
    169       4.8227      0.00000
    170       5.2865      0.00000
    171       5.2943      0.00000
    172       5.6493      0.00000
    173       6.0296      0.00000
    174       6.0914      0.00000
    175       6.2619      0.00000
    176       6.3014      0.00000
    177       6.5861      0.00000
    178       6.6034      0.00000
    179       6.7455      0.00000
    180       6.8544      0.00000
    181       6.9314      0.00000
    182       7.0506      0.00000
    183       7.1396      0.00000
    184       7.2955      0.00000
    185       7.4425      0.00000
    186       7.5838      0.00000
    187       7.6257      0.00000
    188       7.8733      0.00000
    189       7.9652      0.00000
    190       7.9950      0.00000
    191       8.1631      0.00000
    192       8.1972      0.00000
    193       8.3436      0.00000
    194       8.4217      0.00000
    195       8.4648      0.00000
    196       8.5277      0.00000
    197       8.6285      0.00000
    198       8.7011      0.00000
    199       8.7922      0.00000
    200       8.9023      0.00000
    201       9.0024      0.00000
    202       9.1233      0.00000
    203       9.1613      0.00000
    204       9.2238      0.00000
    205       9.2468      0.00000
    206       9.2978      0.00000
    207       9.3227      0.00000
    208       9.5389      0.00000
    209       9.6521      0.00000
    210       9.7179      0.00000
    211       9.9633      0.00000
    212      10.0191      0.00000
    213      10.0677      0.00000
    214      10.0992      0.00000
    215      10.1433      0.00000
    216      10.1587      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0402      2.00000
      2     -22.0122      2.00000
      3     -21.9336      2.00000
      4     -21.9313      2.00000
      5     -21.9141      2.00000
      6     -21.8962      2.00000
      7     -21.8328      2.00000
      8     -21.8262      2.00000
      9     -21.8133      2.00000
     10     -21.8066      2.00000
     11     -21.7936      2.00000
     12     -21.7762      2.00000
     13     -20.0376      2.00000
     14     -20.0342      2.00000
     15     -20.0322      2.00000
     16     -20.0312      2.00000
     17     -19.8138      2.00000
     18     -19.7784      2.00000
     19     -19.6583      2.00000
     20     -19.6470      2.00000
     21     -19.6396      2.00000
     22     -19.6348      2.00000
     23     -19.5363      2.00000
     24     -19.5306      2.00000
     25     -19.5030      2.00000
     26     -19.4863      2.00000
     27     -19.4756      2.00000
     28     -19.4725      2.00000
     29     -14.4688      2.00000
     30     -14.4667      2.00000
     31     -14.4639      2.00000
     32     -14.4624      2.00000
     33      -9.8453      2.00000
     34      -9.7946      2.00000
     35      -9.7735      2.00000
     36      -9.7056      2.00000
     37      -9.6728      2.00000
     38      -9.6380      2.00000
     39      -9.5738      2.00000
     40      -9.5257      2.00000
     41      -9.4203      2.00000
     42      -9.2922      2.00000
     43      -9.2432      2.00000
     44      -9.2019      2.00000
     45      -8.7075      2.00000
     46      -8.6968      2.00000
     47      -8.5782      2.00000
     48      -8.5749      2.00000
     49      -8.4454      2.00000
     50      -8.4296      2.00000
     51      -8.2649      2.00000
     52      -8.2585      2.00000
     53      -8.2124      2.00000
     54      -8.1847      2.00000
     55      -8.0546      2.00000
     56      -7.9389      2.00000
     57      -7.5547      2.00000
     58      -7.5196      2.00000
     59      -7.4899      2.00000
     60      -7.4633      2.00000
     61      -7.4234      2.00000
     62      -7.3796      2.00000
     63      -7.3593      2.00000
     64      -7.3426      2.00000
     65      -7.1025      2.00000
     66      -7.1008      2.00000
     67      -7.0743      2.00000
     68      -7.0385      2.00000
     69      -6.7323      2.00000
     70      -6.6756      2.00000
     71      -6.6714      2.00000
     72      -6.6228      2.00000
     73      -6.5955      2.00000
     74      -6.5841      2.00000
     75      -6.4901      2.00000
     76      -6.4870      2.00000
     77      -6.3066      2.00000
     78      -6.3013      2.00000
     79      -6.2253      2.00000
     80      -6.2195      2.00000
     81      -6.0027      2.00000
     82      -5.9212      2.00000
     83      -5.7806      2.00000
     84      -5.7524      2.00000
     85      -5.6547      2.00000
     86      -5.5941      2.00000
     87      -5.5806      2.00000
     88      -5.5481      2.00000
     89      -5.5137      2.00000
     90      -5.4625      2.00000
     91      -5.4170      2.00000
     92      -5.3766      2.00000
     93      -5.2129      2.00000
     94      -5.1973      2.00000
     95      -5.1006      2.00000
     96      -5.0980      2.00000
     97      -4.8522      2.00000
     98      -4.8314      2.00000
     99      -4.7711      2.00000
    100      -4.7242      2.00000
    101      -4.6775      2.00000
    102      -4.6635      2.00000
    103      -4.6127      2.00000
    104      -4.5635      2.00000
    105      -4.5482      2.00000
    106      -4.5134      2.00000
    107      -4.4855      2.00000
    108      -4.4498      2.00000
    109      -4.2629      2.00000
    110      -4.2413      2.00000
    111      -4.2070      2.00000
    112      -4.2031      2.00000
    113      -4.1594      2.00000
    114      -4.0611      2.00000
    115      -4.0588      2.00000
    116      -4.0028      2.00000
    117      -3.4902      2.00000
    118      -3.2126      2.00000
    119      -3.0628      2.00000
    120      -2.9912      2.00000
    121      -2.6188      2.00000
    122      -2.6125      2.00000
    123      -2.5439      2.00000
    124      -2.5339      2.00000
    125      -2.4466      2.00000
    126      -2.4229      2.00000
    127      -2.4098      2.00000
    128      -2.3025      2.00000
    129      -2.3016      2.00000
    130      -2.2642      2.00000
    131      -2.2495      2.00000
    132      -2.1941      2.00000
    133      -2.1830      2.00000
    134      -2.1644      2.00000
    135      -2.1162      2.00000
    136      -2.1046      2.00000
    137      -2.0178      2.00000
    138      -2.0168      2.00000
    139      -1.9460      2.00000
    140      -1.9208      2.00000
    141      -1.8353      2.00000
    142      -1.8175      2.00000
    143      -1.7742      2.00000
    144      -1.7212      2.00000
    145      -1.4773      2.00000
    146      -1.4479      2.00000
    147      -1.2742      2.00000
    148      -1.2678      2.00000
    149      -1.1776      2.00000
    150      -1.1463      2.00000
    151      -1.0652      2.00000
    152      -1.0281      2.00001
    153      -1.0071      2.00005
    154      -0.8854      2.01512
    155      -0.8643      2.02835
    156      -0.8232      2.06386
    157       3.5489      0.00000
    158       3.5748      0.00000
    159       3.7233      0.00000
    160       3.7657      0.00000
    161       3.8094      0.00000
    162       3.8605      0.00000
    163       3.9238      0.00000
    164       3.9606      0.00000
    165       4.1970      0.00000
    166       4.2119      0.00000
    167       4.2985      0.00000
    168       4.3701      0.00000
    169       4.9100      0.00000
    170       5.3489      0.00000
    171       5.5827      0.00000
    172       5.7684      0.00000
    173       6.0279      0.00000
    174       6.1436      0.00000
    175       6.1577      0.00000
    176       6.3169      0.00000
    177       6.3365      0.00000
    178       6.4088      0.00000
    179       6.5723      0.00000
    180       6.7099      0.00000
    181       6.9486      0.00000
    182       6.9750      0.00000
    183       7.1233      0.00000
    184       7.1972      0.00000
    185       7.6618      0.00000
    186       7.6800      0.00000
    187       7.8115      0.00000
    188       7.9201      0.00000
    189       7.9329      0.00000
    190       8.0568      0.00000
    191       8.0928      0.00000
    192       8.1276      0.00000
    193       8.2224      0.00000
    194       8.2393      0.00000
    195       8.3938      0.00000
    196       8.5058      0.00000
    197       8.5407      0.00000
    198       8.6672      0.00000
    199       8.8122      0.00000
    200       8.8988      0.00000
    201       8.9005      0.00000
    202       9.0833      0.00000
    203       9.1816      0.00000
    204       9.2041      0.00000
    205       9.2542      0.00000
    206       9.4723      0.00000
    207       9.5536      0.00000
    208       9.6828      0.00000
    209       9.7509      0.00000
    210       9.8028      0.00000
    211       9.8828      0.00000
    212       9.9204      0.00000
    213       9.9911      0.00000
    214      10.0907      0.00000
    215      10.1228      0.00000
    216      10.2174      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0179      2.00000
      2     -21.9941      2.00000
      3     -21.9677      2.00000
      4     -21.9535      2.00000
      5     -21.8933      2.00000
      6     -21.8782      2.00000
      7     -21.8437      2.00000
      8     -21.8425      2.00000
      9     -21.8154      2.00000
     10     -21.8079      2.00000
     11     -21.7899      2.00000
     12     -21.7773      2.00000
     13     -20.0368      2.00000
     14     -20.0341      2.00000
     15     -20.0325      2.00000
     16     -20.0312      2.00000
     17     -19.7785      2.00000
     18     -19.7497      2.00000
     19     -19.7009      2.00000
     20     -19.6836      2.00000
     21     -19.6077      2.00000
     22     -19.6026      2.00000
     23     -19.5497      2.00000
     24     -19.5467      2.00000
     25     -19.5090      2.00000
     26     -19.5062      2.00000
     27     -19.4731      2.00000
     28     -19.4649      2.00000
     29     -14.4680      2.00000
     30     -14.4658      2.00000
     31     -14.4644      2.00000
     32     -14.4631      2.00000
     33      -9.8354      2.00000
     34      -9.8059      2.00000
     35      -9.7558      2.00000
     36      -9.7143      2.00000
     37      -9.6370      2.00000
     38      -9.6259      2.00000
     39      -9.5861      2.00000
     40      -9.5577      2.00000
     41      -9.3824      2.00000
     42      -9.2982      2.00000
     43      -9.2655      2.00000
     44      -9.2183      2.00000
     45      -8.7169      2.00000
     46      -8.7075      2.00000
     47      -8.5839      2.00000
     48      -8.5770      2.00000
     49      -8.4117      2.00000
     50      -8.3598      2.00000
     51      -8.3032      2.00000
     52      -8.2780      2.00000
     53      -8.2117      2.00000
     54      -8.1355      2.00000
     55      -8.1135      2.00000
     56      -7.9886      2.00000
     57      -7.5390      2.00000
     58      -7.5201      2.00000
     59      -7.4939      2.00000
     60      -7.4709      2.00000
     61      -7.3998      2.00000
     62      -7.3763      2.00000
     63      -7.3632      2.00000
     64      -7.3457      2.00000
     65      -7.0981      2.00000
     66      -7.0928      2.00000
     67      -7.0758      2.00000
     68      -7.0485      2.00000
     69      -6.7536      2.00000
     70      -6.6883      2.00000
     71      -6.6776      2.00000
     72      -6.6451      2.00000
     73      -6.5755      2.00000
     74      -6.5556      2.00000
     75      -6.4783      2.00000
     76      -6.4296      2.00000
     77      -6.3241      2.00000
     78      -6.3099      2.00000
     79      -6.2461      2.00000
     80      -6.2021      2.00000
     81      -5.9889      2.00000
     82      -5.9276      2.00000
     83      -5.8116      2.00000
     84      -5.7802      2.00000
     85      -5.6435      2.00000
     86      -5.6095      2.00000
     87      -5.5754      2.00000
     88      -5.5403      2.00000
     89      -5.5040      2.00000
     90      -5.4895      2.00000
     91      -5.4205      2.00000
     92      -5.3694      2.00000
     93      -5.2251      2.00000
     94      -5.1656      2.00000
     95      -5.1194      2.00000
     96      -5.1047      2.00000
     97      -4.8882      2.00000
     98      -4.8303      2.00000
     99      -4.7781      2.00000
    100      -4.7385      2.00000
    101      -4.6972      2.00000
    102      -4.6705      2.00000
    103      -4.6246      2.00000
    104      -4.6135      2.00000
    105      -4.5858      2.00000
    106      -4.5145      2.00000
    107      -4.4636      2.00000
    108      -4.4263      2.00000
    109      -4.2672      2.00000
    110      -4.2496      2.00000
    111      -4.2412      2.00000
    112      -4.2170      2.00000
    113      -4.1143      2.00000
    114      -4.0414      2.00000
    115      -4.0116      2.00000
    116      -3.8825      2.00000
    117      -3.3336      2.00000
    118      -3.1305      2.00000
    119      -2.9352      2.00000
    120      -2.8809      2.00000
    121      -2.8046      2.00000
    122      -2.7647      2.00000
    123      -2.6219      2.00000
    124      -2.5358      2.00000
    125      -2.4785      2.00000
    126      -2.4233      2.00000
    127      -2.3656      2.00000
    128      -2.3331      2.00000
    129      -2.2976      2.00000
    130      -2.2736      2.00000
    131      -2.2430      2.00000
    132      -2.2123      2.00000
    133      -2.1745      2.00000
    134      -2.1136      2.00000
    135      -2.0769      2.00000
    136      -2.0493      2.00000
    137      -2.0137      2.00000
    138      -1.9902      2.00000
    139      -1.9607      2.00000
    140      -1.9276      2.00000
    141      -1.8603      2.00000
    142      -1.8000      2.00000
    143      -1.7557      2.00000
    144      -1.7382      2.00000
    145      -1.4826      2.00000
    146      -1.4489      2.00000
    147      -1.3476      2.00000
    148      -1.2888      2.00000
    149      -1.2339      2.00000
    150      -1.1684      2.00000
    151      -1.1325      2.00000
    152      -1.1059      2.00000
    153      -0.9579      2.00073
    154      -0.8916      2.01226
    155      -0.8297      2.05873
    156      -0.7751      2.02770
    157       3.5987      0.00000
    158       3.6423      0.00000
    159       3.7011      0.00000
    160       3.7672      0.00000
    161       3.8319      0.00000
    162       3.8761      0.00000
    163       3.9070      0.00000
    164       3.9497      0.00000
    165       4.1307      0.00000
    166       4.2213      0.00000
    167       4.2705      0.00000
    168       4.3317      0.00000
    169       5.0676      0.00000
    170       5.4348      0.00000
    171       5.5033      0.00000
    172       5.7119      0.00000
    173       5.8466      0.00000
    174       5.9901      0.00000
    175       6.0470      0.00000
    176       6.1646      0.00000
    177       6.3456      0.00000
    178       6.3960      0.00000
    179       6.4601      0.00000
    180       6.6036      0.00000
    181       7.0573      0.00000
    182       7.1058      0.00000
    183       7.2678      0.00000
    184       7.3394      0.00000
    185       7.6629      0.00000
    186       7.7630      0.00000
    187       7.8533      0.00000
    188       7.9524      0.00000
    189       8.0361      0.00000
    190       8.0688      0.00000
    191       8.1405      0.00000
    192       8.2215      0.00000
    193       8.3411      0.00000
    194       8.3691      0.00000
    195       8.4280      0.00000
    196       8.4795      0.00000
    197       8.6121      0.00000
    198       8.6650      0.00000
    199       8.8274      0.00000
    200       8.9439      0.00000
    201       9.0504      0.00000
    202       9.1135      0.00000
    203       9.1681      0.00000
    204       9.2747      0.00000
    205       9.3032      0.00000
    206       9.4132      0.00000
    207       9.5103      0.00000
    208       9.5721      0.00000
    209       9.6607      0.00000
    210       9.7448      0.00000
    211       9.8137      0.00000
    212       9.8970      0.00000
    213       9.9861      0.00000
    214      10.0343      0.00000
    215      10.1089      0.00000
    216      10.1499      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0453      2.00000
      2     -22.0062      2.00000
      3     -21.9846      2.00000
      4     -21.9613      2.00000
      5     -21.8708      2.00000
      6     -21.8558      2.00000
      7     -21.8394      2.00000
      8     -21.8310      2.00000
      9     -21.8129      2.00000
     10     -21.8050      2.00000
     11     -21.7858      2.00000
     12     -21.7740      2.00000
     13     -20.0397      2.00000
     14     -20.0356      2.00000
     15     -20.0334      2.00000
     16     -20.0317      2.00000
     17     -19.8048      2.00000
     18     -19.7610      2.00000
     19     -19.7137      2.00000
     20     -19.6914      2.00000
     21     -19.5821      2.00000
     22     -19.5640      2.00000
     23     -19.5515      2.00000
     24     -19.5429      2.00000
     25     -19.5177      2.00000
     26     -19.4950      2.00000
     27     -19.4770      2.00000
     28     -19.4732      2.00000
     29     -14.4689      2.00000
     30     -14.4666      2.00000
     31     -14.4641      2.00000
     32     -14.4624      2.00000
     33      -9.9212      2.00000
     34      -9.8912      2.00000
     35      -9.8382      2.00000
     36      -9.8098      2.00000
     37      -9.7182      2.00000
     38      -9.6564      2.00000
     39      -9.6410      2.00000
     40      -9.6177      2.00000
     41      -9.2381      2.00000
     42      -9.1799      2.00000
     43      -9.0556      2.00000
     44      -9.0234      2.00000
     45      -8.6128      2.00000
     46      -8.6030      2.00000
     47      -8.5884      2.00000
     48      -8.5783      2.00000
     49      -8.4783      2.00000
     50      -8.4182      2.00000
     51      -8.3003      2.00000
     52      -8.2594      2.00000
     53      -8.2440      2.00000
     54      -8.1911      2.00000
     55      -8.1118      2.00000
     56      -7.9657      2.00000
     57      -7.5922      2.00000
     58      -7.5274      2.00000
     59      -7.4524      2.00000
     60      -7.4200      2.00000
     61      -7.4184      2.00000
     62      -7.3919      2.00000
     63      -7.3886      2.00000
     64      -7.3555      2.00000
     65      -7.1434      2.00000
     66      -7.1307      2.00000
     67      -7.0812      2.00000
     68      -7.0581      2.00000
     69      -6.7844      2.00000
     70      -6.7311      2.00000
     71      -6.6845      2.00000
     72      -6.6362      2.00000
     73      -6.5901      2.00000
     74      -6.5633      2.00000
     75      -6.4230      2.00000
     76      -6.3965      2.00000
     77      -6.3064      2.00000
     78      -6.2484      2.00000
     79      -6.2134      2.00000
     80      -6.1402      2.00000
     81      -5.9843      2.00000
     82      -5.8497      2.00000
     83      -5.8429      2.00000
     84      -5.7282      2.00000
     85      -5.6915      2.00000
     86      -5.6167      2.00000
     87      -5.5832      2.00000
     88      -5.5582      2.00000
     89      -5.5120      2.00000
     90      -5.4932      2.00000
     91      -5.4326      2.00000
     92      -5.4210      2.00000
     93      -5.1960      2.00000
     94      -5.1619      2.00000
     95      -5.1491      2.00000
     96      -5.0760      2.00000
     97      -4.8656      2.00000
     98      -4.8117      2.00000
     99      -4.7863      2.00000
    100      -4.6907      2.00000
    101      -4.6801      2.00000
    102      -4.6270      2.00000
    103      -4.6249      2.00000
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    107      -4.4957      2.00000
    108      -4.4382      2.00000
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    110      -4.2294      2.00000
    111      -4.1601      2.00000
    112      -4.1441      2.00000
    113      -4.1039      2.00000
    114      -4.0451      2.00000
    115      -4.0241      2.00000
    116      -3.9787      2.00000
    117      -3.6304      2.00000
    118      -3.2886      2.00000
    119      -3.2719      2.00000
    120      -3.1067      2.00000
    121      -2.6446      2.00000
    122      -2.6419      2.00000
    123      -2.5922      2.00000
    124      -2.5393      2.00000
    125      -2.4780      2.00000
    126      -2.4319      2.00000
    127      -2.3998      2.00000
    128      -2.3951      2.00000
    129      -2.3101      2.00000
    130      -2.2698      2.00000
    131      -2.2412      2.00000
    132      -2.2005      2.00000
    133      -2.1938      2.00000
    134      -2.1635      2.00000
    135      -2.1445      2.00000
    136      -2.1204      2.00000
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    138      -2.0130      2.00000
    139      -1.9756      2.00000
    140      -1.8604      2.00000
    141      -1.8543      2.00000
    142      -1.7248      2.00000
    143      -1.6660      2.00000
    144      -1.6587      2.00000
    145      -1.3638      2.00000
    146      -1.2944      2.00000
    147      -1.2854      2.00000
    148      -1.2707      2.00000
    149      -1.1880      2.00000
    150      -1.1801      2.00000
    151      -1.0921      2.00000
    152      -1.0404      2.00001
    153      -0.9929      2.00011
    154      -0.9058      2.00734
    155      -0.8505      2.03987
    156      -0.8219      2.06478
    157       3.6046      0.00000
    158       3.6760      0.00000
    159       3.7489      0.00000
    160       3.8175      0.00000
    161       3.8541      0.00000
    162       3.8743      0.00000
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    168       4.3377      0.00000
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    170       5.2862      0.00000
    171       5.2944      0.00000
    172       5.6493      0.00000
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    180       6.8540      0.00000
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    194       8.4208      0.00000
    195       8.4648      0.00000
    196       8.5274      0.00000
    197       8.6287      0.00000
    198       8.7010      0.00000
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    200       8.9020      0.00000
    201       9.0014      0.00000
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    203       9.1616      0.00000
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    205       9.2471      0.00000
    206       9.2965      0.00000
    207       9.3242      0.00000
    208       9.5392      0.00000
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    211       9.9631      0.00000
    212      10.0198      0.00000
    213      10.0668      0.00000
    214      10.0997      0.00000
    215      10.1427      0.00000
    216      10.1582      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0187      2.00000
      2     -21.9943      2.00000
      3     -21.9664      2.00000
      4     -21.9523      2.00000
      5     -21.8951      2.00000
      6     -21.8766      2.00000
      7     -21.8521      2.00000
      8     -21.8367      2.00000
      9     -21.8146      2.00000
     10     -21.8067      2.00000
     11     -21.7892      2.00000
     12     -21.7787      2.00000
     13     -20.0367      2.00000
     14     -20.0344      2.00000
     15     -20.0323      2.00000
     16     -20.0312      2.00000
     17     -19.7792      2.00000
     18     -19.7495      2.00000
     19     -19.7005      2.00000
     20     -19.6825      2.00000
     21     -19.6094      2.00000
     22     -19.6022      2.00000
     23     -19.5513      2.00000
     24     -19.5455      2.00000
     25     -19.5118      2.00000
     26     -19.5024      2.00000
     27     -19.4713      2.00000
     28     -19.4670      2.00000
     29     -14.4680      2.00000
     30     -14.4658      2.00000
     31     -14.4644      2.00000
     32     -14.4631      2.00000
     33      -9.8355      2.00000
     34      -9.8054      2.00000
     35      -9.7556      2.00000
     36      -9.7152      2.00000
     37      -9.6365      2.00000
     38      -9.6261      2.00000
     39      -9.5851      2.00000
     40      -9.5585      2.00000
     41      -9.3828      2.00000
     42      -9.2967      2.00000
     43      -9.2666      2.00000
     44      -9.2183      2.00000
     45      -8.7191      2.00000
     46      -8.7054      2.00000
     47      -8.5852      2.00000
     48      -8.5756      2.00000
     49      -8.4118      2.00000
     50      -8.3614      2.00000
     51      -8.3026      2.00000
     52      -8.2773      2.00000
     53      -8.2110      2.00000
     54      -8.1364      2.00000
     55      -8.1139      2.00000
     56      -7.9869      2.00000
     57      -7.5405      2.00000
     58      -7.5201      2.00000
     59      -7.4936      2.00000
     60      -7.4707      2.00000
     61      -7.3990      2.00000
     62      -7.3763      2.00000
     63      -7.3644      2.00000
     64      -7.3450      2.00000
     65      -7.0981      2.00000
     66      -7.0905      2.00000
     67      -7.0791      2.00000
     68      -7.0476      2.00000
     69      -6.7530      2.00000
     70      -6.6901      2.00000
     71      -6.6785      2.00000
     72      -6.6452      2.00000
     73      -6.5745      2.00000
     74      -6.5548      2.00000
     75      -6.4767      2.00000
     76      -6.4307      2.00000
     77      -6.3232      2.00000
     78      -6.3097      2.00000
     79      -6.2465      2.00000
     80      -6.2031      2.00000
     81      -5.9893      2.00000
     82      -5.9267      2.00000
     83      -5.8129      2.00000
     84      -5.7787      2.00000
     85      -5.6422      2.00000
     86      -5.6097      2.00000
     87      -5.5768      2.00000
     88      -5.5418      2.00000
     89      -5.5060      2.00000
     90      -5.4855      2.00000
     91      -5.4209      2.00000
     92      -5.3703      2.00000
     93      -5.2242      2.00000
     94      -5.1642      2.00000
     95      -5.1195      2.00000
     96      -5.1062      2.00000
     97      -4.8889      2.00000
     98      -4.8298      2.00000
     99      -4.7766      2.00000
    100      -4.7405      2.00000
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    115      -4.0117      2.00000
    116      -3.8821      2.00000
    117      -3.3342      2.00000
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    121      -2.8036      2.00000
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    123      -2.6228      2.00000
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    125      -2.4785      2.00000
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    127      -2.3663      2.00000
    128      -2.3341      2.00000
    129      -2.2982      2.00000
    130      -2.2732      2.00000
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    132      -2.2125      2.00000
    133      -2.1751      2.00000
    134      -2.1128      2.00000
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    138      -1.9913      2.00000
    139      -1.9611      2.00000
    140      -1.9278      2.00000
    141      -1.8609      2.00000
    142      -1.8000      2.00000
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    144      -1.7383      2.00000
    145      -1.4838      2.00000
    146      -1.4480      2.00000
    147      -1.3471      2.00000
    148      -1.2862      2.00000
    149      -1.2349      2.00000
    150      -1.1696      2.00000
    151      -1.1346      2.00000
    152      -1.1051      2.00000
    153      -0.9552      2.00084
    154      -0.8934      2.01153
    155      -0.8308      2.05782
    156      -0.7742      2.02455
    157       3.5952      0.00000
    158       3.6434      0.00000
    159       3.7076      0.00000
    160       3.7664      0.00000
    161       3.8255      0.00000
    162       3.8794      0.00000
    163       3.9065      0.00000
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    165       4.1327      0.00000
    166       4.2177      0.00000
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    168       4.3338      0.00000
    169       5.0672      0.00000
    170       5.4352      0.00000
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    172       5.7121      0.00000
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    174       5.9887      0.00000
    175       6.0468      0.00000
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    177       6.3449      0.00000
    178       6.3970      0.00000
    179       6.4599      0.00000
    180       6.6032      0.00000
    181       7.0565      0.00000
    182       7.1051      0.00000
    183       7.2689      0.00000
    184       7.3397      0.00000
    185       7.6641      0.00000
    186       7.7634      0.00000
    187       7.8526      0.00000
    188       7.9504      0.00000
    189       8.0368      0.00000
    190       8.0695      0.00000
    191       8.1401      0.00000
    192       8.2218      0.00000
    193       8.3413      0.00000
    194       8.3695      0.00000
    195       8.4285      0.00000
    196       8.4784      0.00000
    197       8.6131      0.00000
    198       8.6646      0.00000
    199       8.8254      0.00000
    200       8.9429      0.00000
    201       9.0521      0.00000
    202       9.1142      0.00000
    203       9.1670      0.00000
    204       9.2742      0.00000
    205       9.3041      0.00000
    206       9.4114      0.00000
    207       9.5102      0.00000
    208       9.5744      0.00000
    209       9.6618      0.00000
    210       9.7457      0.00000
    211       9.8149      0.00000
    212       9.8976      0.00000
    213       9.9874      0.00000
    214      10.0315      0.00000
    215      10.1077      0.00000
    216      10.1503      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0403      2.00000
      2     -22.0121      2.00000
      3     -21.9337      2.00000
      4     -21.9315      2.00000
      5     -21.9132      2.00000
      6     -21.8966      2.00000
      7     -21.8356      2.00000
      8     -21.8250      2.00000
      9     -21.8146      2.00000
     10     -21.8036      2.00000
     11     -21.7925      2.00000
     12     -21.7778      2.00000
     13     -20.0377      2.00000
     14     -20.0339      2.00000
     15     -20.0326      2.00000
     16     -20.0311      2.00000
     17     -19.8138      2.00000
     18     -19.7784      2.00000
     19     -19.6582      2.00000
     20     -19.6473      2.00000
     21     -19.6397      2.00000
     22     -19.6346      2.00000
     23     -19.5360      2.00000
     24     -19.5309      2.00000
     25     -19.5031      2.00000
     26     -19.4862      2.00000
     27     -19.4757      2.00000
     28     -19.4724      2.00000
     29     -14.4688      2.00000
     30     -14.4667      2.00000
     31     -14.4639      2.00000
     32     -14.4624      2.00000
     33      -9.8453      2.00000
     34      -9.7947      2.00000
     35      -9.7733      2.00000
     36      -9.7062      2.00000
     37      -9.6729      2.00000
     38      -9.6374      2.00000
     39      -9.5732      2.00000
     40      -9.5260      2.00000
     41      -9.4217      2.00000
     42      -9.2908      2.00000
     43      -9.2425      2.00000
     44      -9.2030      2.00000
     45      -8.7078      2.00000
     46      -8.6966      2.00000
     47      -8.5783      2.00000
     48      -8.5746      2.00000
     49      -8.4453      2.00000
     50      -8.4298      2.00000
     51      -8.2645      2.00000
     52      -8.2591      2.00000
     53      -8.2123      2.00000
     54      -8.1845      2.00000
     55      -8.0547      2.00000
     56      -7.9388      2.00000
     57      -7.5552      2.00000
     58      -7.5193      2.00000
     59      -7.4897      2.00000
     60      -7.4630      2.00000
     61      -7.4235      2.00000
     62      -7.3801      2.00000
     63      -7.3591      2.00000
     64      -7.3428      2.00000
     65      -7.1038      2.00000
     66      -7.0999      2.00000
     67      -7.0735      2.00000
     68      -7.0388      2.00000
     69      -6.7320      2.00000
     70      -6.6757      2.00000
     71      -6.6717      2.00000
     72      -6.6222      2.00000
     73      -6.5961      2.00000
     74      -6.5838      2.00000
     75      -6.4899      2.00000
     76      -6.4875      2.00000
     77      -6.3062      2.00000
     78      -6.3012      2.00000
     79      -6.2256      2.00000
     80      -6.2197      2.00000
     81      -6.0029      2.00000
     82      -5.9207      2.00000
     83      -5.7803      2.00000
     84      -5.7528      2.00000
     85      -5.6544      2.00000
     86      -5.5935      2.00000
     87      -5.5801      2.00000
     88      -5.5495      2.00000
     89      -5.5141      2.00000
     90      -5.4672      2.00000
     91      -5.4123      2.00000
     92      -5.3761      2.00000
     93      -5.2129      2.00000
     94      -5.1967      2.00000
     95      -5.1011      2.00000
     96      -5.0979      2.00000
     97      -4.8532      2.00000
     98      -4.8306      2.00000
     99      -4.7721      2.00000
    100      -4.7239      2.00000
    101      -4.6767      2.00000
    102      -4.6629      2.00000
    103      -4.6143      2.00000
    104      -4.5616      2.00000
    105      -4.5486      2.00000
    106      -4.5137      2.00000
    107      -4.4863      2.00000
    108      -4.4498      2.00000
    109      -4.2621      2.00000
    110      -4.2415      2.00000
    111      -4.2075      2.00000
    112      -4.2021      2.00000
    113      -4.1606      2.00000
    114      -4.0609      2.00000
    115      -4.0589      2.00000
    116      -4.0026      2.00000
    117      -3.4903      2.00000
    118      -3.2126      2.00000
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    120      -2.9911      2.00000
    121      -2.6186      2.00000
    122      -2.6134      2.00000
    123      -2.5434      2.00000
    124      -2.5334      2.00000
    125      -2.4463      2.00000
    126      -2.4233      2.00000
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    128      -2.3026      2.00000
    129      -2.3020      2.00000
    130      -2.2632      2.00000
    131      -2.2497      2.00000
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    135      -2.1167      2.00000
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    140      -1.9213      2.00000
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    143      -1.7747      2.00000
    144      -1.7213      2.00000
    145      -1.4766      2.00000
    146      -1.4478      2.00000
    147      -1.2757      2.00000
    148      -1.2669      2.00000
    149      -1.1793      2.00000
    150      -1.1437      2.00000
    151      -1.0650      2.00000
    152      -1.0290      2.00001
    153      -1.0072      2.00005
    154      -0.8853      2.01515
    155      -0.8638      2.02876
    156      -0.8236      2.06360
    157       3.5500      0.00000
    158       3.5735      0.00000
    159       3.7241      0.00000
    160       3.7656      0.00000
    161       3.8057      0.00000
    162       3.8644      0.00000
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    164       3.9594      0.00000
    165       4.2014      0.00000
    166       4.2133      0.00000
    167       4.2893      0.00000
    168       4.3741      0.00000
    169       4.9100      0.00000
    170       5.3487      0.00000
    171       5.5829      0.00000
    172       5.7680      0.00000
    173       6.0291      0.00000
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    180       6.7099      0.00000
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    183       7.1236      0.00000
    184       7.1967      0.00000
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    187       7.8120      0.00000
    188       7.9211      0.00000
    189       7.9334      0.00000
    190       8.0558      0.00000
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    192       8.1278      0.00000
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    211       9.8837      0.00000
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    213       9.9917      0.00000
    214      10.0875      0.00000
    215      10.1243      0.00000
    216      10.2163      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0188      2.00000
      2     -21.9942      2.00000
      3     -21.9664      2.00000
      4     -21.9524      2.00000
      5     -21.8940      2.00000
      6     -21.8783      2.00000
      7     -21.8480      2.00000
      8     -21.8416      2.00000
      9     -21.8167      2.00000
     10     -21.8024      2.00000
     11     -21.7872      2.00000
     12     -21.7815      2.00000
     13     -20.0368      2.00000
     14     -20.0340      2.00000
     15     -20.0326      2.00000
     16     -20.0312      2.00000
     17     -19.7792      2.00000
     18     -19.7494      2.00000
     19     -19.7005      2.00000
     20     -19.6824      2.00000
     21     -19.6094      2.00000
     22     -19.6023      2.00000
     23     -19.5505      2.00000
     24     -19.5463      2.00000
     25     -19.5118      2.00000
     26     -19.5023      2.00000
     27     -19.4713      2.00000
     28     -19.4672      2.00000
     29     -14.4680      2.00000
     30     -14.4658      2.00000
     31     -14.4644      2.00000
     32     -14.4631      2.00000
     33      -9.8356      2.00000
     34      -9.8054      2.00000
     35      -9.7549      2.00000
     36      -9.7157      2.00000
     37      -9.6373      2.00000
     38      -9.6262      2.00000
     39      -9.5838      2.00000
     40      -9.5584      2.00000
     41      -9.3844      2.00000
     42      -9.2958      2.00000
     43      -9.2649      2.00000
     44      -9.2197      2.00000
     45      -8.7191      2.00000
     46      -8.7054      2.00000
     47      -8.5853      2.00000
     48      -8.5755      2.00000
     49      -8.4123      2.00000
     50      -8.3608      2.00000
     51      -8.3028      2.00000
     52      -8.2772      2.00000
     53      -8.2109      2.00000
     54      -8.1362      2.00000
     55      -8.1141      2.00000
     56      -7.9870      2.00000
     57      -7.5408      2.00000
     58      -7.5202      2.00000
     59      -7.4935      2.00000
     60      -7.4701      2.00000
     61      -7.3990      2.00000
     62      -7.3770      2.00000
     63      -7.3643      2.00000
     64      -7.3450      2.00000
     65      -7.0999      2.00000
     66      -7.0908      2.00000
     67      -7.0763      2.00000
     68      -7.0483      2.00000
     69      -6.7529      2.00000
     70      -6.6898      2.00000
     71      -6.6789      2.00000
     72      -6.6450      2.00000
     73      -6.5744      2.00000
     74      -6.5543      2.00000
     75      -6.4770      2.00000
     76      -6.4304      2.00000
     77      -6.3242      2.00000
     78      -6.3097      2.00000
     79      -6.2462      2.00000
     80      -6.2033      2.00000
     81      -5.9897      2.00000
     82      -5.9266      2.00000
     83      -5.8124      2.00000
     84      -5.7783      2.00000
     85      -5.6422      2.00000
     86      -5.6083      2.00000
     87      -5.5765      2.00000
     88      -5.5422      2.00000
     89      -5.5078      2.00000
     90      -5.4891      2.00000
     91      -5.4198      2.00000
     92      -5.3674      2.00000
     93      -5.2235      2.00000
     94      -5.1642      2.00000
     95      -5.1209      2.00000
     96      -5.1057      2.00000
     97      -4.8889      2.00000
     98      -4.8304      2.00000
     99      -4.7755      2.00000
    100      -4.7395      2.00000
    101      -4.6970      2.00000
    102      -4.6692      2.00000
    103      -4.6272      2.00000
    104      -4.6134      2.00000
    105      -4.5836      2.00000
    106      -4.5154      2.00000
    107      -4.4636      2.00000
    108      -4.4276      2.00000
    109      -4.2661      2.00000
    110      -4.2484      2.00000
    111      -4.2418      2.00000
    112      -4.2170      2.00000
    113      -4.1169      2.00000
    114      -4.0412      2.00000
    115      -4.0115      2.00000
    116      -3.8819      2.00000
    117      -3.3344      2.00000
    118      -3.1312      2.00000
    119      -2.9342      2.00000
    120      -2.8798      2.00000
    121      -2.8036      2.00000
    122      -2.7632      2.00000
    123      -2.6226      2.00000
    124      -2.5363      2.00000
    125      -2.4784      2.00000
    126      -2.4230      2.00000
    127      -2.3660      2.00000
    128      -2.3335      2.00000
    129      -2.2975      2.00000
    130      -2.2729      2.00000
    131      -2.2441      2.00000
    132      -2.2125      2.00000
    133      -2.1753      2.00000
    134      -2.1123      2.00000
    135      -2.0784      2.00000
    136      -2.0490      2.00000
    137      -2.0131      2.00000
    138      -1.9919      2.00000
    139      -1.9615      2.00000
    140      -1.9275      2.00000
    141      -1.8607      2.00000
    142      -1.8000      2.00000
    143      -1.7548      2.00000
    144      -1.7372      2.00000
    145      -1.4833      2.00000
    146      -1.4484      2.00000
    147      -1.3470      2.00000
    148      -1.2871      2.00000
    149      -1.2334      2.00000
    150      -1.1690      2.00000
    151      -1.1354      2.00000
    152      -1.1060      2.00000
    153      -0.9551      2.00084
    154      -0.8931      2.01165
    155      -0.8308      2.05783
    156      -0.7743      2.02499
    157       3.5958      0.00000
    158       3.6439      0.00000
    159       3.7064      0.00000
    160       3.7643      0.00000
    161       3.8258      0.00000
    162       3.8795      0.00000
    163       3.9078      0.00000
    164       3.9510      0.00000
    165       4.1344      0.00000
    166       4.2181      0.00000
    167       4.2626      0.00000
    168       4.3386      0.00000
    169       5.0674      0.00000
    170       5.4359      0.00000
    171       5.5023      0.00000
    172       5.7118      0.00000
    173       5.8461      0.00000
    174       5.9907      0.00000
    175       6.0458      0.00000
    176       6.1657      0.00000
    177       6.3451      0.00000
    178       6.3967      0.00000
    179       6.4610      0.00000
    180       6.6031      0.00000
    181       7.0553      0.00000
    182       7.1065      0.00000
    183       7.2681      0.00000
    184       7.3400      0.00000
    185       7.6636      0.00000
    186       7.7627      0.00000
    187       7.8527      0.00000
    188       7.9513      0.00000
    189       8.0360      0.00000
    190       8.0703      0.00000
    191       8.1404      0.00000
    192       8.2215      0.00000
    193       8.3410      0.00000
    194       8.3694      0.00000
    195       8.4282      0.00000
    196       8.4787      0.00000
    197       8.6131      0.00000
    198       8.6649      0.00000
    199       8.8257      0.00000
    200       8.9435      0.00000
    201       9.0520      0.00000
    202       9.1142      0.00000
    203       9.1671      0.00000
    204       9.2744      0.00000
    205       9.3034      0.00000
    206       9.4104      0.00000
    207       9.5100      0.00000
    208       9.5720      0.00000
    209       9.6629      0.00000
    210       9.7456      0.00000
    211       9.8141      0.00000
    212       9.8987      0.00000
    213       9.9873      0.00000
    214      10.0341      0.00000
    215      10.1079      0.00000
    216      10.1509      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0179      2.00000
      2     -21.9940      2.00000
      3     -21.9680      2.00000
      4     -21.9532      2.00000
      5     -21.8932      2.00000
      6     -21.8766      2.00000
      7     -21.8510      2.00000
      8     -21.8375      2.00000
      9     -21.8167      2.00000
     10     -21.8055      2.00000
     11     -21.7896      2.00000
     12     -21.7782      2.00000
     13     -20.0368      2.00000
     14     -20.0339      2.00000
     15     -20.0328      2.00000
     16     -20.0312      2.00000
     17     -19.7785      2.00000
     18     -19.7497      2.00000
     19     -19.7010      2.00000
     20     -19.6835      2.00000
     21     -19.6078      2.00000
     22     -19.6023      2.00000
     23     -19.5504      2.00000
     24     -19.5461      2.00000
     25     -19.5089      2.00000
     26     -19.5062      2.00000
     27     -19.4732      2.00000
     28     -19.4649      2.00000
     29     -14.4680      2.00000
     30     -14.4658      2.00000
     31     -14.4644      2.00000
     32     -14.4631      2.00000
     33      -9.8355      2.00000
     34      -9.8058      2.00000
     35      -9.7552      2.00000
     36      -9.7152      2.00000
     37      -9.6367      2.00000
     38      -9.6264      2.00000
     39      -9.5849      2.00000
     40      -9.5578      2.00000
     41      -9.3843      2.00000
     42      -9.2978      2.00000
     43      -9.2628      2.00000
     44      -9.2200      2.00000
     45      -8.7170      2.00000
     46      -8.7074      2.00000
     47      -8.5840      2.00000
     48      -8.5769      2.00000
     49      -8.4118      2.00000
     50      -8.3596      2.00000
     51      -8.3035      2.00000
     52      -8.2778      2.00000
     53      -8.2117      2.00000
     54      -8.1350      2.00000
     55      -8.1143      2.00000
     56      -7.9884      2.00000
     57      -7.5387      2.00000
     58      -7.5195      2.00000
     59      -7.4940      2.00000
     60      -7.4718      2.00000
     61      -7.3994      2.00000
     62      -7.3764      2.00000
     63      -7.3633      2.00000
     64      -7.3458      2.00000
     65      -7.0986      2.00000
     66      -7.0917      2.00000
     67      -7.0763      2.00000
     68      -7.0488      2.00000
     69      -6.7530      2.00000
     70      -6.6884      2.00000
     71      -6.6778      2.00000
     72      -6.6453      2.00000
     73      -6.5756      2.00000
     74      -6.5557      2.00000
     75      -6.4775      2.00000
     76      -6.4299      2.00000
     77      -6.3229      2.00000
     78      -6.3113      2.00000
     79      -6.2461      2.00000
     80      -6.2021      2.00000
     81      -5.9890      2.00000
     82      -5.9277      2.00000
     83      -5.8118      2.00000
     84      -5.7801      2.00000
     85      -5.6414      2.00000
     86      -5.6107      2.00000
     87      -5.5747      2.00000
     88      -5.5400      2.00000
     89      -5.5083      2.00000
     90      -5.4889      2.00000
     91      -5.4199      2.00000
     92      -5.3682      2.00000
     93      -5.2243      2.00000
     94      -5.1651      2.00000
     95      -5.1198      2.00000
     96      -5.1052      2.00000
     97      -4.8885      2.00000
     98      -4.8311      2.00000
     99      -4.7767      2.00000
    100      -4.7373      2.00000
    101      -4.6981      2.00000
    102      -4.6707      2.00000
    103      -4.6254      2.00000
    104      -4.6143      2.00000
    105      -4.5852      2.00000
    106      -4.5145      2.00000
    107      -4.4635      2.00000
    108      -4.4263      2.00000
    109      -4.2665      2.00000
    110      -4.2491      2.00000
    111      -4.2415      2.00000
    112      -4.2174      2.00000
    113      -4.1146      2.00000
    114      -4.0414      2.00000
    115      -4.0118      2.00000
    116      -3.8823      2.00000
    117      -3.3337      2.00000
    118      -3.1305      2.00000
    119      -2.9354      2.00000
    120      -2.8805      2.00000
    121      -2.8048      2.00000
    122      -2.7645      2.00000
    123      -2.6227      2.00000
    124      -2.5349      2.00000
    125      -2.4782      2.00000
    126      -2.4232      2.00000
    127      -2.3653      2.00000
    128      -2.3343      2.00000
    129      -2.2970      2.00000
    130      -2.2734      2.00000
    131      -2.2440      2.00000
    132      -2.2124      2.00000
    133      -2.1740      2.00000
    134      -2.1128      2.00000
    135      -2.0785      2.00000
    136      -2.0471      2.00000
    137      -2.0136      2.00000
    138      -1.9906      2.00000
    139      -1.9611      2.00000
    140      -1.9290      2.00000
    141      -1.8606      2.00000
    142      -1.8001      2.00000
    143      -1.7543      2.00000
    144      -1.7387      2.00000
    145      -1.4822      2.00000
    146      -1.4489      2.00000
    147      -1.3482      2.00000
    148      -1.2895      2.00000
    149      -1.2306      2.00000
    150      -1.1693      2.00000
    151      -1.1350      2.00000
    152      -1.1058      2.00000
    153      -0.9567      2.00078
    154      -0.8909      2.01257
    155      -0.8308      2.05781
    156      -0.7751      2.02761
    157       3.5997      0.00000
    158       3.6412      0.00000
    159       3.7014      0.00000
    160       3.7662      0.00000
    161       3.8319      0.00000
    162       3.8746      0.00000
    163       3.9059      0.00000
    164       3.9528      0.00000
    165       4.1378      0.00000
    166       4.2174      0.00000
    167       4.2613      0.00000
    168       4.3381      0.00000
    169       5.0677      0.00000
    170       5.4350      0.00000
    171       5.5026      0.00000
    172       5.7119      0.00000
    173       5.8464      0.00000
    174       5.9922      0.00000
    175       6.0450      0.00000
    176       6.1660      0.00000
    177       6.3446      0.00000
    178       6.3961      0.00000
    179       6.4611      0.00000
    180       6.6024      0.00000
    181       7.0551      0.00000
    182       7.1075      0.00000
    183       7.2677      0.00000
    184       7.3400      0.00000
    185       7.6650      0.00000
    186       7.7623      0.00000
    187       7.8533      0.00000
    188       7.9503      0.00000
    189       8.0370      0.00000
    190       8.0694      0.00000
    191       8.1404      0.00000
    192       8.2199      0.00000
    193       8.3407      0.00000
    194       8.3684      0.00000
    195       8.4293      0.00000
    196       8.4800      0.00000
    197       8.6128      0.00000
    198       8.6655      0.00000
    199       8.8264      0.00000
    200       8.9440      0.00000
    201       9.0509      0.00000
    202       9.1130      0.00000
    203       9.1682      0.00000
    204       9.2751      0.00000
    205       9.3035      0.00000
    206       9.4122      0.00000
    207       9.5101      0.00000
    208       9.5707      0.00000
    209       9.6617      0.00000
    210       9.7463      0.00000
    211       9.8130      0.00000
    212       9.9012      0.00000
    213       9.9837      0.00000
    214      10.0326      0.00000
    215      10.1075      0.00000
    216      10.1502      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.963 -15.837   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.837  19.372  -0.128  -0.047  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.506  -0.017  -0.070  11.617   0.022   0.094
  0.037  -0.047  -0.017  -9.403  -0.029   0.022  11.480   0.040
  0.031  -0.039  -0.070  -0.029  -9.399   0.094   0.040  11.475
 -0.127   0.162  11.617   0.022   0.094 -14.086  -0.029  -0.126
 -0.046   0.059   0.022  11.480   0.040  -0.029 -13.903  -0.054
 -0.039   0.049   0.094   0.040  11.475  -0.126  -0.054 -13.896
 total augmentation occupancy for first ion, spin component:           1
  2.766   0.472  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.472   0.156  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.466   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.026  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.199   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.562   0.000   5.134
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.563   0.000   5.133
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.132
 19        1.570   3.561   0.000   5.131
 20        1.570   3.561   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.876   1.713   0.000   2.589
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.674
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.663
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.756   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.685
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.946 131.279  39.663 249.887

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.53: real time    7.53
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3832.74820 -2966.00393 -3819.50665     1.98872    -0.87441    -0.92829
  Hartree  3197.48638  3660.84284  3274.89916     1.25532    -0.38947    -0.33599
  E(xc)   -1437.43737 -1435.03928 -1436.91499     0.00030    -0.00064    -0.00114
  Local   -3197.81828 -4499.00357 -3308.93606    -3.09118     1.20368     1.13284
  n-local  -948.48662  -979.47829  -965.33292    -0.01920     0.00630     0.02269
  augment   313.69814   319.30263   317.86929    -0.00233     0.00121     0.00117
  Kinetic  5261.43017  5254.46641  5293.52812     0.00770     0.04195     0.00515
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.31796     0.28056     0.79970     0.13932    -0.01139    -0.10357
  in kB       2.76335     0.58824     1.67672     0.29212    -0.02388    -0.21715
  external pressure =        1.68 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.999E+02 -.915E+02 -.114E+03   -.880E+02 0.131E+03 0.129E+03   -.119E+02 -.397E+02 -.145E+02   -.489E-02 -.966E-02 0.184E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.198E-02 0.577E-04 0.799E-03
   0.999E+02 0.908E+02 -.114E+03   -.881E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.157E-02 -.178E-02 0.115E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.290E-02 0.328E-03 -.569E-04
   0.856E+02 -.967E+02 -.105E+03   -.125E+03 0.889E+02 0.117E+03   0.395E+02 0.767E+01 -.119E+02   0.734E-02 0.175E-02 -.566E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.204E-02 0.756E-03 0.494E-03
   0.832E+02 0.986E+02 -.105E+03   -.122E+03 -.912E+02 0.117E+03   0.392E+02 -.746E+01 -.117E+02   0.324E-02 -.997E-03 -.794E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.152E-02 0.252E-03 0.585E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.289E-03 0.991E-03 -.152E-02
   0.757E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.110E-02 -.616E-03 0.174E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.768E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.723E-03 0.675E-03 -.943E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.141E-02 -.994E-03 0.500E-03
   -.640E+02 -.752E+02 0.128E+03   0.471E+02 0.108E+03 -.147E+03   0.169E+02 -.327E+02 0.194E+02   -.331E-02 0.936E-03 -.116E-02
   0.641E+02 0.753E+02 0.128E+03   -.471E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.325E-02 -.318E-03 0.896E-03
   -.642E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.386E-02 -.470E-03 -.152E-02
   0.642E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.295E-02 -.304E-03 0.159E-02
   -.820E+02 -.160E+03 -.485E+01   0.913E+02 0.183E+03 -.287E+02   -.930E+01 -.228E+02 0.335E+02   0.252E-02 -.594E-04 -.104E-03
   0.820E+02 0.160E+03 -.482E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.787E-03 -.246E-03 -.988E-03
   -.818E+02 0.160E+03 -.481E+01   0.912E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.217E-02 -.732E-03 0.170E-03
   0.820E+02 -.160E+03 -.486E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.784E-03 0.174E-03 -.631E-04
   0.993E+01 -.161E+03 0.411E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.338E+02   0.551E-03 0.226E-03 0.201E-02
   -.100E+02 0.161E+03 0.420E+01   0.199E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   0.126E-02 -.863E-03 -.111E-02
   0.998E+01 0.161E+03 0.416E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.339E+02   -.480E-03 0.337E-04 0.824E-03
   -.990E+01 -.161E+03 0.395E+01   0.197E+02 0.185E+03 0.299E+02   -.983E+01 -.245E+02 -.338E+02   -.961E-03 0.753E-03 -.113E-02
   -.605E+02 0.803E+02 0.418E+02   0.652E+02 -.851E+02 -.458E+02   -.439E+01 0.487E+01 0.394E+01   -.400E-02 -.272E-02 -.121E-03
   0.587E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.183E-02 0.120E-03 0.703E-03
   -.590E+02 -.811E+02 0.410E+02   0.634E+02 0.861E+02 -.450E+02   -.438E+01 -.493E+01 0.395E+01   0.263E-02 -.352E-03 -.733E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.171E-02 0.490E-03 0.390E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.984E+02   0.300E+01 0.343E+01 -.637E+01   -.160E-02 0.109E-02 -.957E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.162E-02 -.423E-03 0.446E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.301E+01 -.343E+01 -.637E+01   0.175E-02 0.522E-03 -.164E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.301E+01 0.343E+01 -.637E+01   -.185E-02 -.450E-03 0.422E-03
   -.271E+02 0.110E+03 -.470E+01   0.274E+02 -.118E+03 0.454E+01   -.290E+00 0.777E+01 0.152E+00   0.140E-02 0.700E-03 0.717E-03
   0.271E+02 -.110E+03 -.465E+01   -.273E+02 0.118E+03 0.451E+01   0.289E+00 -.777E+01 0.150E+00   -.403E-04 -.126E-03 -.801E-03
   -.270E+02 -.110E+03 -.463E+01   0.273E+02 0.118E+03 0.449E+01   -.289E+00 -.776E+01 0.150E+00   -.804E-03 0.190E-03 0.370E-03
   0.271E+02 0.110E+03 -.471E+01   -.274E+02 -.118E+03 0.456E+01   0.290E+00 0.777E+01 0.154E+00   0.179E-03 0.166E-03 0.316E-03
   -.328E+02 0.361E+02 0.225E+02   0.359E+02 -.398E+02 -.255E+02   -.315E+01 0.372E+01 0.292E+01   -.132E-02 0.780E-04 0.539E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.316E+01 -.372E+01 0.292E+01   0.424E-03 0.124E-03 0.218E-03
   -.327E+02 -.360E+02 0.224E+02   0.359E+02 0.397E+02 -.253E+02   -.315E+01 -.372E+01 0.292E+01   0.578E-03 0.511E-04 -.214E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.423E-03 0.953E-04 0.737E-04
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.743E-03 0.518E-03 -.113E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.469E-03 -.767E-04 0.130E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.649E-03 0.269E-03 -.769E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.476E-03 -.866E-04 0.554E-04
   -.711E+01 0.548E+02 -.751E+00   0.742E+01 -.604E+02 0.652E+00   -.311E+00 0.569E+01 0.950E-01   0.530E-03 -.111E-03 0.237E-03
   0.709E+01 -.548E+02 -.740E+00   -.740E+01 0.604E+02 0.643E+00   0.312E+00 -.569E+01 0.943E-01   -.312E-04 0.107E-03 -.260E-03
   -.707E+01 -.548E+02 -.710E+00   0.738E+01 0.605E+02 0.614E+00   -.312E+00 -.569E+01 0.938E-01   -.252E-03 0.547E-04 0.759E-04
   0.709E+01 0.548E+02 -.748E+00   -.741E+01 -.604E+02 0.651E+00   0.312E+00 0.569E+01 0.948E-01   0.361E-04 0.326E-04 -.391E-05
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.337E+02 -.260E+02   -.510E+00 -.593E+01 0.257E+01   -.715E-03 0.279E-03 0.167E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.182E-03 -.137E-03 0.866E-04
   -.118E+02 0.278E+02 0.234E+02   0.123E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.457E-03 0.362E-03 -.285E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.180E-03 -.351E-04 -.143E-03
   0.370E+01 0.244E+02 0.305E+02   -.297E+01 -.290E+02 -.353E+02   -.729E+00 0.465E+01 0.479E+01   -.946E-03 -.271E-03 -.440E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.159E-03 0.152E-04 0.654E-04
   0.358E+01 -.243E+02 0.305E+02   -.285E+01 0.290E+02 -.352E+02   -.727E+00 -.464E+01 0.479E+01   0.533E-03 -.109E-03 -.718E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.191E-03 -.452E-04 -.171E-03
   -.389E+02 0.798E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.907E-03 0.485E-04 0.348E-03
   0.389E+02 -.798E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.390E-03 -.752E-04 -.344E-04
   -.389E+02 -.802E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.587E-03 0.840E-04 0.102E-03
   0.389E+02 0.806E+00 -.191E+02   -.436E+02 -.180E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.415E-03 0.169E-04 -.177E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.351E-03 0.160E-03 0.596E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.485E-03 -.197E-03 0.571E-05
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.317E-03 0.254E-03 0.212E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.491E-03 0.169E-04 -.651E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.193E-03 -.116E-03 0.332E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.434E+00 -.528E+01 -.467E+01   -.402E-03 -.436E-04 -.118E-03
   0.157E+02 -.323E+02 -.306E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.143E-03 -.104E-03 0.268E-03
   -.157E+02 0.323E+02 -.305E+02   0.153E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.407E-03 0.328E-04 -.897E-04
   -.510E+02 0.411E+00 0.464E+02   0.559E+02 0.572E-01 -.493E+02   -.495E+01 -.479E+00 0.292E+01   -.296E-02 0.445E-03 0.659E-03
   0.511E+02 -.336E+00 0.463E+02   -.561E+02 -.123E+00 -.493E+02   0.495E+01 0.465E+00 0.294E+01   0.523E-03 -.380E-03 0.384E-04
   -.512E+02 -.335E+00 0.463E+02   0.561E+02 -.128E+00 -.493E+02   -.495E+01 0.467E+00 0.294E+01   0.172E-02 0.744E-03 0.232E-03
   0.511E+02 0.357E+00 0.464E+02   -.560E+02 0.105E+00 -.493E+02   0.495E+01 -.467E+00 0.294E+01   -.715E-03 -.480E-04 -.748E-03
   0.140E+03 0.201E+02 0.410E+01   -.168E+03 -.251E+02 -.197E+02   0.275E+02 0.497E+01 0.156E+02   0.107E-02 -.261E-04 0.659E-04
   -.140E+03 -.201E+02 0.402E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.167E-02 -.325E-03 -.172E-03
   0.140E+03 -.201E+02 0.398E+01   -.168E+03 0.250E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.104E-02 0.257E-03 0.474E-03
   -.140E+03 0.201E+02 0.405E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.184E-02 0.113E-03 -.477E-03
   -.313E+02 0.545E+01 -.105E+01   0.306E+02 -.561E+01 0.954E+00   0.695E+00 0.160E+00 0.100E+00   0.641E-02 -.118E-02 -.268E-02
   0.310E+02 -.556E+01 -.113E+01   -.303E+02 0.570E+01 0.101E+01   -.642E+00 -.145E+00 0.114E+00   -.863E-03 -.564E-03 0.384E-02
   -.306E+02 -.642E+01 -.149E+01   0.299E+02 0.650E+01 0.134E+01   0.651E+00 -.772E-01 0.145E+00   -.529E-02 -.429E-02 -.281E-02
   0.310E+02 0.554E+01 -.109E+01   -.304E+02 -.569E+01 0.971E+00   -.641E+00 0.146E+00 0.113E+00   0.128E-02 0.459E-05 0.850E-03
 -----------------------------------------------------------------------------------------------
   -.470E+00 -.326E+00 -.868E+02   -.107E-13 -.332E-12 -.894E-13   0.464E+00 0.342E+00 0.866E+02   0.732E-02 -.150E-01 0.252E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292         0.034399      0.060300      0.007543
      5.85174      4.41008      7.77832         0.008955     -0.000184      0.002901
      7.23227      0.58482      2.05292         0.002953     -0.003234      0.002859
      1.49040      7.06570      7.77832         0.007752      0.001302      0.002276
      1.18599      1.78907      2.03720        -0.386086     -0.101462      0.088051
      7.54419      5.86146      7.76259         0.002703     -0.006142      0.002871
      5.53982      2.03619      2.03720         0.007480     -0.009547      0.001887
      3.18285      5.61433      7.76259         0.001321      0.006592      0.001478
      3.88750      5.58035      0.47905        -0.003258      0.004512     -0.002176
      4.83517      2.07017      6.20445         0.001992     -0.001707     -0.000844
      8.24884      5.89543      0.47905        -0.000501     -0.000549     -0.000941
      0.47384      1.75509      6.20445         0.000832      0.000876     -0.002474
      2.19921      7.04183      0.44383        -0.001003      0.001712     -0.001764
      6.52346      0.60869      6.16923        -0.002369     -0.000223     -0.000944
      6.56055      4.43396      0.44383         0.004519      0.001123      0.000239
      2.16213      3.21657      6.16923        -0.004085     -0.000720     -0.001833
      4.95944      4.93485      3.06032         0.003483     -0.003525     -0.003006
      3.76324      2.71567      8.78572        -0.002797      0.003826     -0.009093
      0.59810      6.54093      3.06032         0.001721      0.007047     -0.008328
      8.12457      1.10959      8.78572        -0.001267     -0.004858     -0.003272
      4.40000      4.87738      5.22096        -0.000857     -0.005602      0.004077
      4.32268      2.77314     10.94636         0.001395      0.007767     -0.002594
      0.03866      6.59841      5.22096         0.000681      0.007447      0.000503
      8.68401      1.05212     10.94636         0.002147     -0.003711      0.008492
      2.37244      2.12406      1.73943         0.329514      0.022066     -0.101287
      6.35023      5.52646      7.46483        -0.015594      0.015740     -0.013802
      6.73378      1.70120      1.73943         0.005845      0.022375     -0.012440
      1.98889      5.94933      7.46483        -0.013448     -0.016748     -0.013870
      2.81168      6.04831      0.95156        -0.002927     -0.009736      0.014649
      5.91099      1.60222      6.67695         0.004354      0.008162      0.013078
      7.17302      5.42748      0.95156        -0.006994      0.005981      0.012685
      1.54966      2.22304      6.67695         0.006683     -0.006796      0.013665
      4.70718      4.30298      4.13649        -0.000537      0.013895      0.001915
      4.01549      3.34754      9.86189         0.002352     -0.015318      0.009918
      0.34584      7.17281      4.13649        -0.001430     -0.015619      0.007495
      8.37683      0.47772      9.86189        -0.000072      0.012967      0.001981
      2.98832      1.39735      1.17067         0.020132      0.008897     -0.008980
      5.73435      6.25318      6.89606         0.000956     -0.002259      0.001103
      7.34966      2.42791      1.17067        -0.001299     -0.001384      0.000461
      1.37301      5.22261      6.89606         0.000961      0.002119      0.001099
      2.37727      5.57205      1.85315         0.001142      0.000257     -0.000830
      6.34540      2.07847      7.57855        -0.000419     -0.001098     -0.000524
      6.73861      5.90374      1.85315         0.000037     -0.001347     -0.000486
      1.98406      1.74679      7.57855        -0.000242      0.001219     -0.000549
      4.76269      3.19589      4.11436        -0.000345      0.001367     -0.001420
      3.95998      4.45464      9.83976        -0.000009     -0.000912     -0.001258
      0.40136      0.62937      4.11436        -0.000399     -0.000825     -0.000022
      8.32132      7.02115      9.83976         0.000233      0.001153     -0.001020
      0.71609      4.85159      3.46300        -0.000019      0.001922      0.000351
      8.00658      2.79893      9.18840         0.000629     -0.001907      0.001364
      5.07743      6.62420      3.46300        -0.001020     -0.003300      0.001190
      3.64524      1.02633      9.18840         0.000821      0.002714      0.001612
      0.74117      3.15247      3.13074         0.001880      0.014835      0.012969
      7.98150      4.49805      8.85614         0.002802     -0.007540      0.007782
      5.10251      0.67279      3.13074        -0.003672     -0.007458      0.007754
      3.62016      6.97773      8.85614         0.002952      0.007782      0.008184
      1.38574      3.72703      4.60455        -0.001222      0.001781     -0.007025
      7.33694      3.92350     10.32994         0.002448     -0.002605     -0.007021
      5.74708      0.09823      4.60455        -0.003072     -0.002767     -0.006965
      2.97560      7.55229     10.32994         0.002904      0.002888     -0.006445
      7.95018      4.68042      4.99747         0.003296     -0.003855     -0.001655
      0.77249      2.97011     10.72287        -0.003030      0.004345     -0.002532
      3.58884      6.79537      4.99747         0.003916      0.003719     -0.001525
      5.13383      0.85515     10.72287        -0.004347     -0.003636     -0.001418
      8.13240      3.03149      5.17369        -0.000649      0.006664     -0.003475
      0.59027      4.61903     10.89909         0.001026     -0.006602     -0.003849
      3.77106      0.79377      5.17369        -0.000572     -0.006819     -0.003949
      4.95161      6.85675     10.89909         0.000159      0.006761     -0.003712
      0.63090      3.88174      3.88237         0.006696     -0.010169     -0.005436
      8.09177      3.76879      9.60776        -0.009442      0.004965     -0.001356
      4.99224      7.59405      3.88237         0.009198      0.005891     -0.001538
      3.73043      0.05648      9.60776        -0.009218     -0.005571     -0.001172
      8.04581      3.79255      4.47702        -0.011078     -0.003876      0.003778
      0.67686      3.85797     10.20242         0.010167      0.003917      0.003907
      3.68447      0.03271      4.47702        -0.010706      0.004036      0.004043
      5.03820      7.61781     10.20242         0.011051     -0.004269      0.002734
      4.72373      3.82033      1.26521        -0.012161     -0.002852      0.001566
      3.99894      3.83020      6.99060        -0.000349     -0.000670     -0.001288
      0.36239      0.00493      1.26521         0.002889     -0.004030     -0.003248
      8.36028      7.64559      6.99060        -0.000881      0.000505     -0.001095
 -----------------------------------------------------------------------------------
    total drift:                                0.001479      0.000908     -0.158609


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62047536 eV

  energy  without entropy=     -482.63770744  energy(sigma->0) =     -482.62621939

 d Force =-0.1211388E-02[-0.284E-02, 0.416E-03]  d Energy =-0.1204167E-02-0.722E-05
 d Force = 0.3178412E-01[ 0.242E-01, 0.394E-01]  d Ewald  = 0.3181531E-01-0.312E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  10/ 66
  Displacement:        1/  2
  Total:              19/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.03: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   40.07: real time   41.10


----------------------------------------- Iteration   21(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.76: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.86: real time    4.86

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.4541455E-03  (-0.8962486E-01)
 number of electron     312.0020645 magnetization 
 augmentation part       51.5835272 magnetization 

 Broyden mixing:
  rms(total) = 0.25946E-01    rms(broyden)= 0.25817E-01
  rms(prec ) = 0.29244E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.01434153
  -Hartree energ DENC   =    -10132.34593120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33069762
  PAW double counting   =     28149.11129802   -28910.25203879
  entropy T*S    EENTRO =         0.01703412
  eigenvalues    EBANDS =     -2543.85684675
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62093004 eV

  energy without entropy =     -482.63796416  energy(sigma->0) =     -482.62660808


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.42: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.51

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.1191941E-03  (-0.9974401E-03)
 number of electron     312.0020644 magnetization 
 augmentation part       51.5837093 magnetization 

 Broyden mixing:
  rms(total) = 0.12814E-01    rms(broyden)= 0.12797E-01
  rms(prec ) = 0.14755E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5403
  1.5403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.01434153
  -Hartree energ DENC   =    -10131.99075978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.30755932
  PAW double counting   =     28142.36995365   -28903.52477954
  entropy T*S    EENTRO =         0.01718511
  eigenvalues    EBANDS =     -2544.17482655
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62081085 eV

  energy without entropy =     -482.63799596  energy(sigma->0) =     -482.62653922


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.54: real time    5.55
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.62: real time    5.63

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) : 0.2630589E-03  (-0.1264641E-03)
 number of electron     312.0020644 magnetization 
 augmentation part       51.5843559 magnetization 

 Broyden mixing:
  rms(total) = 0.44121E-02    rms(broyden)= 0.44053E-02
  rms(prec ) = 0.50140E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3890
  0.9348  1.8433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.01434153
  -Hartree energ DENC   =    -10131.82636118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.29794612
  PAW double counting   =     28137.73518688   -28898.87336742
  entropy T*S    EENTRO =         0.01725487
  eigenvalues    EBANDS =     -2544.34606400
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62054779 eV

  energy without entropy =     -482.63780266  energy(sigma->0) =     -482.62629941


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.84: real time    5.84
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.92: real time    5.93

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.2823895E-05  (-0.2714728E-04)
 number of electron     312.0020644 magnetization 
 augmentation part       51.5842859 magnetization 

 Broyden mixing:
  rms(total) = 0.25340E-02    rms(broyden)= 0.25331E-02
  rms(prec ) = 0.28782E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3341
  2.0489  0.9767  0.9767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.01434153
  -Hartree energ DENC   =    -10131.83561672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.29890126
  PAW double counting   =     28136.35839912   -28897.49517355
  entropy T*S    EENTRO =         0.01725392
  eigenvalues    EBANDS =     -2544.33917159
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62055061 eV

  energy without entropy =     -482.63780453  energy(sigma->0) =     -482.62630192


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   5)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.97: real time    5.97
       DOS:  cpu time    0.00: real time    0.01
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.06: real time    6.07

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.4214174E-05  (-0.3308590E-05)
 number of electron     312.0020644 magnetization 
 augmentation part       51.5843193 magnetization 

 Broyden mixing:
  rms(total) = 0.10429E-02    rms(broyden)= 0.10425E-02
  rms(prec ) = 0.12256E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3845
  2.2881  1.2386  1.2386  0.7726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.01434153
  -Hartree energ DENC   =    -10131.83545341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.29904340
  PAW double counting   =     28135.44601428   -28896.58502456
  entropy T*S    EENTRO =         0.01724669
  eigenvalues    EBANDS =     -2544.33722975
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62054640 eV

  energy without entropy =     -482.63779309  energy(sigma->0) =     -482.62629529


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   6)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.90: real time    5.91
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.94: real time    8.69

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.4280259E-06  (-0.6316061E-06)
 number of electron     312.0020644 magnetization 
 augmentation part       51.5843193 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.01434153
  -Hartree energ DENC   =    -10131.83351882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.29902516
  PAW double counting   =     28134.92783521   -28896.06764045
  entropy T*S    EENTRO =         0.01724854
  eigenvalues    EBANDS =     -2544.33835255
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62054597 eV

  energy without entropy =     -482.63779451  energy(sigma->0) =     -482.62629548


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8993
   2-  1s   -505.8691
   3-  1s   -505.8643
   4-  1s   -505.8687
   5-  1s   -506.0309
   6-  1s   -506.0265
   7-  1s   -506.0268
   8-  1s   -506.0269
   9-  1s   -506.0349
  10-  1s   -506.0322
  11-  1s   -506.0310
  12-  1s   -506.0309
  13-  1s   -506.1481
  14-  1s   -506.1465
  15-  1s   -506.1469
  16-  1s   -506.1463
  17-  1s   -505.9770
  18-  1s   -505.9759
  19-  1s   -505.9701
  20-  1s   -505.9717
  21-  1s   -505.9182
  22-  1s   -505.9198
  23-  1s   -505.9134
  24-  1s   -505.9120
  25-  1s   -267.2875
  26-  1s   -267.2571
  27-  1s   -267.2546
  28-  1s   -267.2570
  29-  1s   -267.3767
  30-  1s   -267.3740
  31-  1s   -267.3734
  32-  1s   -267.3734
  33-  1s   -267.2774
  34-  1s   -267.2777
  35-  1s   -267.2713
  36-  1s   -267.2720
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3100
  70-  1s   -378.3135
  71-  1s   -378.3149
  72-  1s   -378.3152
  73-  1s   -376.6121
  74-  1s   -376.6128
  75-  1s   -376.6147
  76-  1s   -376.6150
  77-  1s  -9518.5492  2s  -1151.9932  2p   -997.6435  3s   -123.5775  3p    -77.7749
     
  78-  1s  -9518.5438  2s  -1151.9878  2p   -997.6381  3s   -123.5721  3p    -77.7694
     
  79-  1s  -9518.5352  2s  -1151.9796  2p   -997.6299  3s   -123.5642  3p    -77.7616
     
  80-  1s  -9518.5418  2s  -1151.9859  2p   -997.6362  3s   -123.5704  3p    -77.7678
     

 E-fermi :  -0.6830     XC(G=0):  -8.6687     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0681      2.00000
      2     -22.0250      2.00000
      3     -21.9412      2.00000
      4     -21.9395      2.00000
      5     -21.8678      2.00000
      6     -21.8589      2.00000
      7     -21.8348      2.00000
      8     -21.8229      2.00000
      9     -21.8066      2.00000
     10     -21.7872      2.00000
     11     -21.7721      2.00000
     12     -21.7554      2.00000
     13     -20.0412      2.00000
     14     -20.0342      2.00000
     15     -20.0311      2.00000
     16     -20.0300      2.00000
     17     -19.8447      2.00000
     18     -19.7943      2.00000
     19     -19.6581      2.00000
     20     -19.6539      2.00000
     21     -19.5967      2.00000
     22     -19.5767      2.00000
     23     -19.5556      2.00000
     24     -19.5423      2.00000
     25     -19.5165      2.00000
     26     -19.4674      2.00000
     27     -19.4657      2.00000
     28     -19.4515      2.00000
     29     -14.4690      2.00000
     30     -14.4678      2.00000
     31     -14.4612      2.00000
     32     -14.4599      2.00000
     33      -9.9368      2.00000
     34      -9.8833      2.00000
     35      -9.8645      2.00000
     36      -9.8053      2.00000
     37      -9.7424      2.00000
     38      -9.6712      2.00000
     39      -9.5978      2.00000
     40      -9.5914      2.00000
     41      -9.2713      2.00000
     42      -9.1548      2.00000
     43      -9.1314      2.00000
     44      -9.0401      2.00000
     45      -8.5978      2.00000
     46      -8.5965      2.00000
     47      -8.5913      2.00000
     48      -8.5705      2.00000
     49      -8.5222      2.00000
     50      -8.5210      2.00000
     51      -8.2616      2.00000
     52      -8.2444      2.00000
     53      -8.2313      2.00000
     54      -8.2243      2.00000
     55      -7.8146      2.00000
     56      -7.6444      2.00000
     57      -7.6276      2.00000
     58      -7.6084      2.00000
     59      -7.5379      2.00000
     60      -7.4412      2.00000
     61      -7.4287      2.00000
     62      -7.4184      2.00000
     63      -7.3516      2.00000
     64      -7.3355      2.00000
     65      -7.1519      2.00000
     66      -7.1358      2.00000
     67      -7.1278      2.00000
     68      -7.0476      2.00000
     69      -6.8045      2.00000
     70      -6.7696      2.00000
     71      -6.7394      2.00000
     72      -6.7282      2.00000
     73      -6.6523      2.00000
     74      -6.5487      2.00000
     75      -6.4853      2.00000
     76      -6.3967      2.00000
     77      -6.2646      2.00000
     78      -6.2057      2.00000
     79      -6.1097      2.00000
     80      -6.0819      2.00000
     81      -6.0524      2.00000
     82      -5.9069      2.00000
     83      -5.7568      2.00000
     84      -5.7143      2.00000
     85      -5.6803      2.00000
     86      -5.5973      2.00000
     87      -5.5746      2.00000
     88      -5.5548      2.00000
     89      -5.4928      2.00000
     90      -5.4446      2.00000
     91      -5.4151      2.00000
     92      -5.3971      2.00000
     93      -5.3007      2.00000
     94      -5.2336      2.00000
     95      -5.1421      2.00000
     96      -5.0644      2.00000
     97      -4.9863      2.00000
     98      -4.9591      2.00000
     99      -4.8240      2.00000
    100      -4.7693      2.00000
    101      -4.7547      2.00000
    102      -4.6328      2.00000
    103      -4.5848      2.00000
    104      -4.5679      2.00000
    105      -4.5179      2.00000
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    108      -4.4182      2.00000
    109      -4.2601      2.00000
    110      -4.2426      2.00000
    111      -4.2034      2.00000
    112      -4.1350      2.00000
    113      -4.0985      2.00000
    114      -3.8955      2.00000
    115      -3.7724      2.00000
    116      -3.7669      2.00000
    117      -3.7464      2.00000
    118      -3.3498      2.00000
    119      -2.9823      2.00000
    120      -2.8452      2.00000
    121      -2.8102      2.00000
    122      -2.7224      2.00000
    123      -2.6729      2.00000
    124      -2.6627      2.00000
    125      -2.5915      2.00000
    126      -2.5060      2.00000
    127      -2.4763      2.00000
    128      -2.4441      2.00000
    129      -2.3611      2.00000
    130      -2.3129      2.00000
    131      -2.2922      2.00000
    132      -2.2890      2.00000
    133      -2.2023      2.00000
    134      -2.1682      2.00000
    135      -2.1075      2.00000
    136      -2.0877      2.00000
    137      -2.0762      2.00000
    138      -2.0551      2.00000
    139      -1.8704      2.00000
    140      -1.8647      2.00000
    141      -1.8270      2.00000
    142      -1.6546      2.00000
    143      -1.6421      2.00000
    144      -1.6301      2.00000
    145      -1.3534      2.00000
    146      -1.3067      2.00000
    147      -1.3055      2.00000
    148      -1.2422      2.00000
    149      -1.2412      2.00000
    150      -1.2144      2.00000
    151      -1.1638      2.00000
    152      -1.0574      2.00000
    153      -1.0274      2.00001
    154      -0.8152      2.06836
    155      -0.7467      1.87211
    156      -0.6967      1.22963
    157       3.5916      0.00000
    158       3.6296      0.00000
    159       3.6885      0.00000
    160       3.7566      0.00000
    161       3.7775      0.00000
    162       3.8877      0.00000
    163       4.0219      0.00000
    164       4.0704      0.00000
    165       4.1109      0.00000
    166       4.1237      0.00000
    167       4.2069      0.00000
    168       4.3881      0.00000
    169       4.6199      0.00000
    170       5.1048      0.00000
    171       5.7014      0.00000
    172       5.8616      0.00000
    173       6.0741      0.00000
    174       6.1395      0.00000
    175       6.3198      0.00000
    176       6.3991      0.00000
    177       6.5800      0.00000
    178       6.5973      0.00000
    179       6.7153      0.00000
    180       6.7676      0.00000
    181       6.8689      0.00000
    182       7.1131      0.00000
    183       7.1312      0.00000
    184       7.4111      0.00000
    185       7.4692      0.00000
    186       7.6092      0.00000
    187       7.7305      0.00000
    188       7.7435      0.00000
    189       7.8674      0.00000
    190       7.9216      0.00000
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    192       8.2300      0.00000
    193       8.2330      0.00000
    194       8.2653      0.00000
    195       8.3176      0.00000
    196       8.4381      0.00000
    197       8.5594      0.00000
    198       8.7073      0.00000
    199       8.7352      0.00000
    200       8.7650      0.00000
    201       8.9235      0.00000
    202       9.0864      0.00000
    203       9.2600      0.00000
    204       9.2765      0.00000
    205       9.2811      0.00000
    206       9.3796      0.00000
    207       9.4429      0.00000
    208       9.5969      0.00000
    209       9.7451      0.00000
    210       9.7480      0.00000
    211       9.7598      0.00000
    212       9.9047      0.00000
    213       9.9980      0.00000
    214      10.1700      0.00000
    215      10.1792      0.00000
    216      10.1929      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0420      2.00000
      2     -22.0040      2.00000
      3     -21.9821      2.00000
      4     -21.9598      2.00000
      5     -21.8546      2.00000
      6     -21.8481      2.00000
      7     -21.8349      2.00000
      8     -21.8265      2.00000
      9     -21.8046      2.00000
     10     -21.7943      2.00000
     11     -21.7749      2.00000
     12     -21.7590      2.00000
     13     -20.0384      2.00000
     14     -20.0343      2.00000
     15     -20.0325      2.00000
     16     -20.0306      2.00000
     17     -19.8028      2.00000
     18     -19.7596      2.00000
     19     -19.7123      2.00000
     20     -19.6904      2.00000
     21     -19.5759      2.00000
     22     -19.5577      2.00000
     23     -19.5487      2.00000
     24     -19.5414      2.00000
     25     -19.5126      2.00000
     26     -19.4845      2.00000
     27     -19.4711      2.00000
     28     -19.4627      2.00000
     29     -14.4671      2.00000
     30     -14.4659      2.00000
     31     -14.4629      2.00000
     32     -14.4614      2.00000
     33      -9.9206      2.00000
     34      -9.8909      2.00000
     35      -9.8391      2.00000
     36      -9.8099      2.00000
     37      -9.7206      2.00000
     38      -9.6569      2.00000
     39      -9.6433      2.00000
     40      -9.6182      2.00000
     41      -9.2406      2.00000
     42      -9.1834      2.00000
     43      -9.0586      2.00000
     44      -9.0258      2.00000
     45      -8.6118      2.00000
     46      -8.6025      2.00000
     47      -8.5880      2.00000
     48      -8.5778      2.00000
     49      -8.4767      2.00000
     50      -8.4164      2.00000
     51      -8.2996      2.00000
     52      -8.2587      2.00000
     53      -8.2429      2.00000
     54      -8.1897      2.00000
     55      -8.1102      2.00000
     56      -7.9638      2.00000
     57      -7.5909      2.00000
     58      -7.5267      2.00000
     59      -7.4516      2.00000
     60      -7.4179      2.00000
     61      -7.4165      2.00000
     62      -7.3902      2.00000
     63      -7.3859      2.00000
     64      -7.3541      2.00000
     65      -7.1419      2.00000
     66      -7.1290      2.00000
     67      -7.0790      2.00000
     68      -7.0561      2.00000
     69      -6.7829      2.00000
     70      -6.7299      2.00000
     71      -6.6837      2.00000
     72      -6.6354      2.00000
     73      -6.5886      2.00000
     74      -6.5625      2.00000
     75      -6.4211      2.00000
     76      -6.3950      2.00000
     77      -6.3039      2.00000
     78      -6.2458      2.00000
     79      -6.2118      2.00000
     80      -6.1380      2.00000
     81      -5.9820      2.00000
     82      -5.8478      2.00000
     83      -5.8412      2.00000
     84      -5.7264      2.00000
     85      -5.6885      2.00000
     86      -5.6154      2.00000
     87      -5.5820      2.00000
     88      -5.5557      2.00000
     89      -5.5061      2.00000
     90      -5.4871      2.00000
     91      -5.4251      2.00000
     92      -5.4135      2.00000
     93      -5.1939      2.00000
     94      -5.1602      2.00000
     95      -5.1472      2.00000
     96      -5.0734      2.00000
     97      -4.8649      2.00000
     98      -4.8108      2.00000
     99      -4.7849      2.00000
    100      -4.6897      2.00000
    101      -4.6791      2.00000
    102      -4.6264      2.00000
    103      -4.6228      2.00000
    104      -4.5682      2.00000
    105      -4.5638      2.00000
    106      -4.5106      2.00000
    107      -4.4943      2.00000
    108      -4.4366      2.00000
    109      -4.2503      2.00000
    110      -4.2286      2.00000
    111      -4.1590      2.00000
    112      -4.1433      2.00000
    113      -4.1028      2.00000
    114      -4.0444      2.00000
    115      -4.0238      2.00000
    116      -3.9778      2.00000
    117      -3.6306      2.00000
    118      -3.2886      2.00000
    119      -3.2716      2.00000
    120      -3.1071      2.00000
    121      -2.6452      2.00000
    122      -2.6426      2.00000
    123      -2.5924      2.00000
    124      -2.5395      2.00000
    125      -2.4781      2.00000
    126      -2.4317      2.00000
    127      -2.4003      2.00000
    128      -2.3955      2.00000
    129      -2.3092      2.00000
    130      -2.2713      2.00000
    131      -2.2412      2.00000
    132      -2.2004      2.00000
    133      -2.1943      2.00000
    134      -2.1643      2.00000
    135      -2.1443      2.00000
    136      -2.1202      2.00000
    137      -2.0767      2.00000
    138      -2.0129      2.00000
    139      -1.9754      2.00000
    140      -1.8608      2.00000
    141      -1.8553      2.00000
    142      -1.7269      2.00000
    143      -1.6655      2.00000
    144      -1.6595      2.00000
    145      -1.3651      2.00000
    146      -1.2937      2.00000
    147      -1.2864      2.00000
    148      -1.2706      2.00000
    149      -1.1883      2.00000
    150      -1.1793      2.00000
    151      -1.0917      2.00000
    152      -1.0388      2.00001
    153      -0.9925      2.00011
    154      -0.9056      2.00719
    155      -0.8499      2.03984
    156      -0.8217      2.06445
    157       3.5998      0.00000
    158       3.6701      0.00000
    159       3.7469      0.00000
    160       3.8103      0.00000
    161       3.8428      0.00000
    162       3.8701      0.00000
    163       3.9477      0.00000
    164       3.9843      0.00000
    165       4.0889      0.00000
    166       4.1492      0.00000
    167       4.2173      0.00000
    168       4.3302      0.00000
    169       4.8238      0.00000
    170       5.2867      0.00000
    171       5.2953      0.00000
    172       5.6499      0.00000
    173       6.0304      0.00000
    174       6.0924      0.00000
    175       6.2623      0.00000
    176       6.3026      0.00000
    177       6.5861      0.00000
    178       6.6047      0.00000
    179       6.7464      0.00000
    180       6.8532      0.00000
    181       6.9333      0.00000
    182       7.0523      0.00000
    183       7.1395      0.00000
    184       7.2967      0.00000
    185       7.4434      0.00000
    186       7.5850      0.00000
    187       7.6268      0.00000
    188       7.8726      0.00000
    189       7.9652      0.00000
    190       7.9948      0.00000
    191       8.1634      0.00000
    192       8.1974      0.00000
    193       8.3451      0.00000
    194       8.4212      0.00000
    195       8.4655      0.00000
    196       8.5290      0.00000
    197       8.6289      0.00000
    198       8.7016      0.00000
    199       8.7910      0.00000
    200       8.9026      0.00000
    201       9.0007      0.00000
    202       9.1250      0.00000
    203       9.1625      0.00000
    204       9.2235      0.00000
    205       9.2470      0.00000
    206       9.2977      0.00000
    207       9.3243      0.00000
    208       9.5386      0.00000
    209       9.6540      0.00000
    210       9.7177      0.00000
    211       9.9643      0.00000
    212      10.0225      0.00000
    213      10.0668      0.00000
    214      10.0991      0.00000
    215      10.1426      0.00000
    216      10.1595      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0381      2.00000
      2     -22.0117      2.00000
      3     -21.9327      2.00000
      4     -21.9311      2.00000
      5     -21.8974      2.00000
      6     -21.8863      2.00000
      7     -21.8287      2.00000
      8     -21.8233      2.00000
      9     -21.8058      2.00000
     10     -21.7948      2.00000
     11     -21.7782      2.00000
     12     -21.7612      2.00000
     13     -20.0362      2.00000
     14     -20.0329      2.00000
     15     -20.0314      2.00000
     16     -20.0301      2.00000
     17     -19.8125      2.00000
     18     -19.7781      2.00000
     19     -19.6538      2.00000
     20     -19.6462      2.00000
     21     -19.6362      2.00000
     22     -19.6285      2.00000
     23     -19.5348      2.00000
     24     -19.5296      2.00000
     25     -19.4966      2.00000
     26     -19.4760      2.00000
     27     -19.4706      2.00000
     28     -19.4587      2.00000
     29     -14.4669      2.00000
     30     -14.4661      2.00000
     31     -14.4626      2.00000
     32     -14.4615      2.00000
     33      -9.8449      2.00000
     34      -9.7946      2.00000
     35      -9.7742      2.00000
     36      -9.7062      2.00000
     37      -9.6756      2.00000
     38      -9.6379      2.00000
     39      -9.5734      2.00000
     40      -9.5271      2.00000
     41      -9.4242      2.00000
     42      -9.2923      2.00000
     43      -9.2465      2.00000
     44      -9.2060      2.00000
     45      -8.7072      2.00000
     46      -8.6965      2.00000
     47      -8.5782      2.00000
     48      -8.5744      2.00000
     49      -8.4440      2.00000
     50      -8.4286      2.00000
     51      -8.2635      2.00000
     52      -8.2579      2.00000
     53      -8.2113      2.00000
     54      -8.1828      2.00000
     55      -8.0531      2.00000
     56      -7.9370      2.00000
     57      -7.5533      2.00000
     58      -7.5168      2.00000
     59      -7.4877      2.00000
     60      -7.4606      2.00000
     61      -7.4223      2.00000
     62      -7.3789      2.00000
     63      -7.3585      2.00000
     64      -7.3419      2.00000
     65      -7.1014      2.00000
     66      -7.0982      2.00000
     67      -7.0712      2.00000
     68      -7.0365      2.00000
     69      -6.7304      2.00000
     70      -6.6745      2.00000
     71      -6.6699      2.00000
     72      -6.6209      2.00000
     73      -6.5949      2.00000
     74      -6.5832      2.00000
     75      -6.4884      2.00000
     76      -6.4866      2.00000
     77      -6.3034      2.00000
     78      -6.2998      2.00000
     79      -6.2247      2.00000
     80      -6.2173      2.00000
     81      -6.0014      2.00000
     82      -5.9196      2.00000
     83      -5.7759      2.00000
     84      -5.7501      2.00000
     85      -5.6531      2.00000
     86      -5.5914      2.00000
     87      -5.5784      2.00000
     88      -5.5461      2.00000
     89      -5.5085      2.00000
     90      -5.4591      2.00000
     91      -5.4064      2.00000
     92      -5.3683      2.00000
     93      -5.2119      2.00000
     94      -5.1957      2.00000
     95      -5.0990      2.00000
     96      -5.0966      2.00000
     97      -4.8520      2.00000
     98      -4.8298      2.00000
     99      -4.7712      2.00000
    100      -4.7227      2.00000
    101      -4.6750      2.00000
    102      -4.6621      2.00000
    103      -4.6120      2.00000
    104      -4.5597      2.00000
    105      -4.5475      2.00000
    106      -4.5114      2.00000
    107      -4.4851      2.00000
    108      -4.4483      2.00000
    109      -4.2609      2.00000
    110      -4.2402      2.00000
    111      -4.2066      2.00000
    112      -4.2012      2.00000
    113      -4.1601      2.00000
    114      -4.0599      2.00000
    115      -4.0579      2.00000
    116      -4.0016      2.00000
    117      -3.4915      2.00000
    118      -3.2128      2.00000
    119      -3.0650      2.00000
    120      -2.9924      2.00000
    121      -2.6185      2.00000
    122      -2.6128      2.00000
    123      -2.5431      2.00000
    124      -2.5336      2.00000
    125      -2.4468      2.00000
    126      -2.4231      2.00000
    127      -2.4088      2.00000
    128      -2.3036      2.00000
    129      -2.3020      2.00000
    130      -2.2633      2.00000
    131      -2.2498      2.00000
    132      -2.1935      2.00000
    133      -2.1842      2.00000
    134      -2.1645      2.00000
    135      -2.1176      2.00000
    136      -2.1052      2.00000
    137      -2.0173      2.00000
    138      -2.0162      2.00000
    139      -1.9471      2.00000
    140      -1.9217      2.00000
    141      -1.8357      2.00000
    142      -1.8176      2.00000
    143      -1.7754      2.00000
    144      -1.7224      2.00000
    145      -1.4760      2.00000
    146      -1.4470      2.00000
    147      -1.2760      2.00000
    148      -1.2665      2.00000
    149      -1.1795      2.00000
    150      -1.1441      2.00000
    151      -1.0644      2.00000
    152      -1.0285      2.00001
    153      -1.0064      2.00005
    154      -0.8849      2.01501
    155      -0.8634      2.02853
    156      -0.8225      2.06388
    157       3.5476      0.00000
    158       3.5709      0.00000
    159       3.7176      0.00000
    160       3.7534      0.00000
    161       3.7966      0.00000
    162       3.8602      0.00000
    163       3.9222      0.00000
    164       3.9581      0.00000
    165       4.1949      0.00000
    166       4.2029      0.00000
    167       4.2820      0.00000
    168       4.3658      0.00000
    169       4.9111      0.00000
    170       5.3499      0.00000
    171       5.5840      0.00000
    172       5.7682      0.00000
    173       6.0295      0.00000
    174       6.1447      0.00000
    175       6.1573      0.00000
    176       6.3177      0.00000
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    178       6.4114      0.00000
    179       6.5737      0.00000
    180       6.7106      0.00000
    181       6.9489      0.00000
    182       6.9766      0.00000
    183       7.1228      0.00000
    184       7.1957      0.00000
    185       7.6633      0.00000
    186       7.6820      0.00000
    187       7.8114      0.00000
    188       7.9219      0.00000
    189       7.9342      0.00000
    190       8.0556      0.00000
    191       8.0901      0.00000
    192       8.1274      0.00000
    193       8.2226      0.00000
    194       8.2396      0.00000
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    196       8.5071      0.00000
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    198       8.6673      0.00000
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    200       8.8986      0.00000
    201       8.9016      0.00000
    202       9.0845      0.00000
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    207       9.5554      0.00000
    208       9.6822      0.00000
    209       9.7505      0.00000
    210       9.8059      0.00000
    211       9.8856      0.00000
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    213       9.9903      0.00000
    214      10.0882      0.00000
    215      10.1261      0.00000
    216      10.2163      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0166      2.00000
      2     -21.9937      2.00000
      3     -21.9653      2.00000
      4     -21.9521      2.00000
      5     -21.8773      2.00000
      6     -21.8676      2.00000
      7     -21.8423      2.00000
      8     -21.8311      2.00000
      9     -21.8099      2.00000
     10     -21.7955      2.00000
     11     -21.7774      2.00000
     12     -21.7654      2.00000
     13     -20.0351      2.00000
     14     -20.0332      2.00000
     15     -20.0316      2.00000
     16     -20.0301      2.00000
     17     -19.7780      2.00000
     18     -19.7491      2.00000
     19     -19.6991      2.00000
     20     -19.6821      2.00000
     21     -19.6020      2.00000
     22     -19.5966      2.00000
     23     -19.5468      2.00000
     24     -19.5425      2.00000
     25     -19.5049      2.00000
     26     -19.4940      2.00000
     27     -19.4634      2.00000
     28     -19.4596      2.00000
     29     -14.4660      2.00000
     30     -14.4652      2.00000
     31     -14.4634      2.00000
     32     -14.4620      2.00000
     33      -9.8352      2.00000
     34      -9.8051      2.00000
     35      -9.7554      2.00000
     36      -9.7165      2.00000
     37      -9.6392      2.00000
     38      -9.6267      2.00000
     39      -9.5844      2.00000
     40      -9.5604      2.00000
     41      -9.3874      2.00000
     42      -9.2993      2.00000
     43      -9.2666      2.00000
     44      -9.2223      2.00000
     45      -8.7187      2.00000
     46      -8.7052      2.00000
     47      -8.5851      2.00000
     48      -8.5754      2.00000
     49      -8.4108      2.00000
     50      -8.3598      2.00000
     51      -8.3017      2.00000
     52      -8.2761      2.00000
     53      -8.2096      2.00000
     54      -8.1341      2.00000
     55      -8.1129      2.00000
     56      -7.9851      2.00000
     57      -7.5381      2.00000
     58      -7.5186      2.00000
     59      -7.4915      2.00000
     60      -7.4684      2.00000
     61      -7.3976      2.00000
     62      -7.3752      2.00000
     63      -7.3632      2.00000
     64      -7.3437      2.00000
     65      -7.0974      2.00000
     66      -7.0889      2.00000
     67      -7.0757      2.00000
     68      -7.0461      2.00000
     69      -6.7511      2.00000
     70      -6.6886      2.00000
     71      -6.6777      2.00000
     72      -6.6442      2.00000
     73      -6.5732      2.00000
     74      -6.5535      2.00000
     75      -6.4750      2.00000
     76      -6.4297      2.00000
     77      -6.3209      2.00000
     78      -6.3079      2.00000
     79      -6.2441      2.00000
     80      -6.2015      2.00000
     81      -5.9880      2.00000
     82      -5.9254      2.00000
     83      -5.8106      2.00000
     84      -5.7769      2.00000
     85      -5.6392      2.00000
     86      -5.6073      2.00000
     87      -5.5723      2.00000
     88      -5.5390      2.00000
     89      -5.5027      2.00000
     90      -5.4806      2.00000
     91      -5.4133      2.00000
     92      -5.3610      2.00000
     93      -5.2223      2.00000
     94      -5.1627      2.00000
     95      -5.1186      2.00000
     96      -5.1045      2.00000
     97      -4.8880      2.00000
     98      -4.8295      2.00000
     99      -4.7745      2.00000
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    102      -4.6682      2.00000
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    106      -4.5131      2.00000
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    110      -4.2470      2.00000
    111      -4.2404      2.00000
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    113      -4.1159      2.00000
    114      -4.0404      2.00000
    115      -4.0109      2.00000
    116      -3.8810      2.00000
    117      -3.3352      2.00000
    118      -3.1315      2.00000
    119      -2.9354      2.00000
    120      -2.8809      2.00000
    121      -2.8039      2.00000
    122      -2.7633      2.00000
    123      -2.6228      2.00000
    124      -2.5357      2.00000
    125      -2.4781      2.00000
    126      -2.4231      2.00000
    127      -2.3665      2.00000
    128      -2.3344      2.00000
    129      -2.2977      2.00000
    130      -2.2728      2.00000
    131      -2.2437      2.00000
    132      -2.2123      2.00000
    133      -2.1745      2.00000
    134      -2.1122      2.00000
    135      -2.0798      2.00000
    136      -2.0479      2.00000
    137      -2.0128      2.00000
    138      -1.9915      2.00000
    139      -1.9615      2.00000
    140      -1.9293      2.00000
    141      -1.8624      2.00000
    142      -1.8008      2.00000
    143      -1.7543      2.00000
    144      -1.7392      2.00000
    145      -1.4826      2.00000
    146      -1.4475      2.00000
    147      -1.3477      2.00000
    148      -1.2877      2.00000
    149      -1.2334      2.00000
    150      -1.1698      2.00000
    151      -1.1355      2.00000
    152      -1.1044      2.00000
    153      -0.9536      2.00088
    154      -0.8921      2.01178
    155      -0.8309      2.05713
    156      -0.7739      2.02601
    157       3.5912      0.00000
    158       3.6390      0.00000
    159       3.7023      0.00000
    160       3.7551      0.00000
    161       3.8199      0.00000
    162       3.8751      0.00000
    163       3.9029      0.00000
    164       3.9467      0.00000
    165       4.1302      0.00000
    166       4.2065      0.00000
    167       4.2570      0.00000
    168       4.3308      0.00000
    169       5.0682      0.00000
    170       5.4361      0.00000
    171       5.5032      0.00000
    172       5.7121      0.00000
    173       5.8477      0.00000
    174       5.9918      0.00000
    175       6.0464      0.00000
    176       6.1677      0.00000
    177       6.3453      0.00000
    178       6.3976      0.00000
    179       6.4621      0.00000
    180       6.6039      0.00000
    181       7.0547      0.00000
    182       7.1064      0.00000
    183       7.2684      0.00000
    184       7.3406      0.00000
    185       7.6666      0.00000
    186       7.7637      0.00000
    187       7.8531      0.00000
    188       7.9501      0.00000
    189       8.0371      0.00000
    190       8.0697      0.00000
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    192       8.2207      0.00000
    193       8.3415      0.00000
    194       8.3694      0.00000
    195       8.4293      0.00000
    196       8.4785      0.00000
    197       8.6139      0.00000
    198       8.6653      0.00000
    199       8.8260      0.00000
    200       8.9428      0.00000
    201       9.0527      0.00000
    202       9.1147      0.00000
    203       9.1676      0.00000
    204       9.2756      0.00000
    205       9.3043      0.00000
    206       9.4112      0.00000
    207       9.5106      0.00000
    208       9.5720      0.00000
    209       9.6626      0.00000
    210       9.7471      0.00000
    211       9.8155      0.00000
    212       9.9020      0.00000
    213       9.9867      0.00000
    214      10.0322      0.00000
    215      10.1082      0.00000
    216      10.1520      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0421      2.00000
      2     -22.0040      2.00000
      3     -21.9820      2.00000
      4     -21.9600      2.00000
      5     -21.8554      2.00000
      6     -21.8473      2.00000
      7     -21.8339      2.00000
      8     -21.8279      2.00000
      9     -21.8050      2.00000
     10     -21.7932      2.00000
     11     -21.7754      2.00000
     12     -21.7590      2.00000
     13     -20.0384      2.00000
     14     -20.0343      2.00000
     15     -20.0324      2.00000
     16     -20.0307      2.00000
     17     -19.8028      2.00000
     18     -19.7596      2.00000
     19     -19.7123      2.00000
     20     -19.6904      2.00000
     21     -19.5760      2.00000
     22     -19.5576      2.00000
     23     -19.5490      2.00000
     24     -19.5412      2.00000
     25     -19.5126      2.00000
     26     -19.4847      2.00000
     27     -19.4711      2.00000
     28     -19.4626      2.00000
     29     -14.4671      2.00000
     30     -14.4659      2.00000
     31     -14.4629      2.00000
     32     -14.4614      2.00000
     33      -9.9206      2.00000
     34      -9.8909      2.00000
     35      -9.8390      2.00000
     36      -9.8099      2.00000
     37      -9.7204      2.00000
     38      -9.6573      2.00000
     39      -9.6436      2.00000
     40      -9.6177      2.00000
     41      -9.2407      2.00000
     42      -9.1831      2.00000
     43      -9.0592      2.00000
     44      -9.0256      2.00000
     45      -8.6117      2.00000
     46      -8.6026      2.00000
     47      -8.5880      2.00000
     48      -8.5778      2.00000
     49      -8.4767      2.00000
     50      -8.4162      2.00000
     51      -8.2997      2.00000
     52      -8.2586      2.00000
     53      -8.2427      2.00000
     54      -8.1900      2.00000
     55      -8.1104      2.00000
     56      -7.9638      2.00000
     57      -7.5906      2.00000
     58      -7.5272      2.00000
     59      -7.4513      2.00000
     60      -7.4183      2.00000
     61      -7.4168      2.00000
     62      -7.3906      2.00000
     63      -7.3848      2.00000
     64      -7.3539      2.00000
     65      -7.1422      2.00000
     66      -7.1288      2.00000
     67      -7.0787      2.00000
     68      -7.0564      2.00000
     69      -6.7833      2.00000
     70      -6.7296      2.00000
     71      -6.6837      2.00000
     72      -6.6361      2.00000
     73      -6.5875      2.00000
     74      -6.5625      2.00000
     75      -6.4215      2.00000
     76      -6.3944      2.00000
     77      -6.3056      2.00000
     78      -6.2451      2.00000
     79      -6.2119      2.00000
     80      -6.1374      2.00000
     81      -5.9816      2.00000
     82      -5.8480      2.00000
     83      -5.8422      2.00000
     84      -5.7260      2.00000
     85      -5.6889      2.00000
     86      -5.6147      2.00000
     87      -5.5817      2.00000
     88      -5.5555      2.00000
     89      -5.5051      2.00000
     90      -5.4893      2.00000
     91      -5.4261      2.00000
     92      -5.4119      2.00000
     93      -5.1939      2.00000
     94      -5.1605      2.00000
     95      -5.1475      2.00000
     96      -5.0730      2.00000
     97      -4.8644      2.00000
     98      -4.8111      2.00000
     99      -4.7851      2.00000
    100      -4.6897      2.00000
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    103      -4.6231      2.00000
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    105      -4.5643      2.00000
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    107      -4.4941      2.00000
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    109      -4.2503      2.00000
    110      -4.2285      2.00000
    111      -4.1591      2.00000
    112      -4.1432      2.00000
    113      -4.1028      2.00000
    114      -4.0445      2.00000
    115      -4.0235      2.00000
    116      -3.9779      2.00000
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    127      -2.4000      2.00000
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    129      -2.3094      2.00000
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    148      -1.2706      2.00000
    149      -1.1886      2.00000
    150      -1.1793      2.00000
    151      -1.0917      2.00000
    152      -1.0394      2.00001
    153      -0.9920      2.00011
    154      -0.9054      2.00726
    155      -0.8501      2.03958
    156      -0.8216      2.06449
    157       3.5996      0.00000
    158       3.6701      0.00000
    159       3.7480      0.00000
    160       3.8107      0.00000
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    162       3.8704      0.00000
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    170       5.2867      0.00000
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    179       6.7463      0.00000
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    184       7.2966      0.00000
    185       7.4435      0.00000
    186       7.5851      0.00000
    187       7.6263      0.00000
    188       7.8739      0.00000
    189       7.9659      0.00000
    190       7.9949      0.00000
    191       8.1627      0.00000
    192       8.1967      0.00000
    193       8.3438      0.00000
    194       8.4221      0.00000
    195       8.4654      0.00000
    196       8.5293      0.00000
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    198       8.7018      0.00000
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    200       8.9029      0.00000
    201       9.0016      0.00000
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    203       9.1623      0.00000
    204       9.2240      0.00000
    205       9.2467      0.00000
    206       9.2989      0.00000
    207       9.3229      0.00000
    208       9.5382      0.00000
    209       9.6529      0.00000
    210       9.7181      0.00000
    211       9.9647      0.00000
    212      10.0217      0.00000
    213      10.0678      0.00000
    214      10.0988      0.00000
    215      10.1431      0.00000
    216      10.1599      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0161      2.00000
      2     -21.9937      2.00000
      3     -21.9657      2.00000
      4     -21.9527      2.00000
      5     -21.8761      2.00000
      6     -21.8703      2.00000
      7     -21.8361      2.00000
      8     -21.8339      2.00000
      9     -21.8096      2.00000
     10     -21.7971      2.00000
     11     -21.7792      2.00000
     12     -21.7637      2.00000
     13     -20.0352      2.00000
     14     -20.0329      2.00000
     15     -20.0318      2.00000
     16     -20.0301      2.00000
     17     -19.7774      2.00000
     18     -19.7493      2.00000
     19     -19.6995      2.00000
     20     -19.6830      2.00000
     21     -19.6015      2.00000
     22     -19.5963      2.00000
     23     -19.5457      2.00000
     24     -19.5430      2.00000
     25     -19.5020      2.00000
     26     -19.4971      2.00000
     27     -19.4672      2.00000
     28     -19.4561      2.00000
     29     -14.4660      2.00000
     30     -14.4652      2.00000
     31     -14.4633      2.00000
     32     -14.4620      2.00000
     33      -9.8351      2.00000
     34      -9.8056      2.00000
     35      -9.7556      2.00000
     36      -9.7155      2.00000
     37      -9.6398      2.00000
     38      -9.6265      2.00000
     39      -9.5855      2.00000
     40      -9.5595      2.00000
     41      -9.3871      2.00000
     42      -9.3007      2.00000
     43      -9.2655      2.00000
     44      -9.2223      2.00000
     45      -8.7167      2.00000
     46      -8.7071      2.00000
     47      -8.5839      2.00000
     48      -8.5767      2.00000
     49      -8.4107      2.00000
     50      -8.3583      2.00000
     51      -8.3023      2.00000
     52      -8.2768      2.00000
     53      -8.2104      2.00000
     54      -8.1332      2.00000
     55      -8.1126      2.00000
     56      -7.9867      2.00000
     57      -7.5368      2.00000
     58      -7.5186      2.00000
     59      -7.4918      2.00000
     60      -7.4686      2.00000
     61      -7.3983      2.00000
     62      -7.3752      2.00000
     63      -7.3619      2.00000
     64      -7.3444      2.00000
     65      -7.0972      2.00000
     66      -7.0907      2.00000
     67      -7.0731      2.00000
     68      -7.0470      2.00000
     69      -6.7517      2.00000
     70      -6.6870      2.00000
     71      -6.6769      2.00000
     72      -6.6439      2.00000
     73      -6.5742      2.00000
     74      -6.5543      2.00000
     75      -6.4766      2.00000
     76      -6.4286      2.00000
     77      -6.3215      2.00000
     78      -6.3084      2.00000
     79      -6.2437      2.00000
     80      -6.2004      2.00000
     81      -5.9877      2.00000
     82      -5.9262      2.00000
     83      -5.8093      2.00000
     84      -5.7784      2.00000
     85      -5.6402      2.00000
     86      -5.6075      2.00000
     87      -5.5712      2.00000
     88      -5.5375      2.00000
     89      -5.5007      2.00000
     90      -5.4841      2.00000
     91      -5.4132      2.00000
     92      -5.3599      2.00000
     93      -5.2234      2.00000
     94      -5.1640      2.00000
     95      -5.1184      2.00000
     96      -5.1031      2.00000
     97      -4.8874      2.00000
     98      -4.8300      2.00000
     99      -4.7758      2.00000
    100      -4.7364      2.00000
    101      -4.6974      2.00000
    102      -4.6696      2.00000
    103      -4.6240      2.00000
    104      -4.6131      2.00000
    105      -4.5827      2.00000
    106      -4.5122      2.00000
    107      -4.4622      2.00000
    108      -4.4247      2.00000
    109      -4.2651      2.00000
    110      -4.2478      2.00000
    111      -4.2404      2.00000
    112      -4.2163      2.00000
    113      -4.1138      2.00000
    114      -4.0407      2.00000
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    116      -3.8815      2.00000
    117      -3.3347      2.00000
    118      -3.1309      2.00000
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    120      -2.8814      2.00000
    121      -2.8050      2.00000
    122      -2.7651      2.00000
    123      -2.6220      2.00000
    124      -2.5358      2.00000
    125      -2.4781      2.00000
    126      -2.4234      2.00000
    127      -2.3657      2.00000
    128      -2.3333      2.00000
    129      -2.2971      2.00000
    130      -2.2732      2.00000
    131      -2.2439      2.00000
    132      -2.2122      2.00000
    133      -2.1739      2.00000
    134      -2.1129      2.00000
    135      -2.0782      2.00000
    136      -2.0486      2.00000
    137      -2.0134      2.00000
    138      -1.9906      2.00000
    139      -1.9608      2.00000
    140      -1.9292      2.00000
    141      -1.8618      2.00000
    142      -1.8008      2.00000
    143      -1.7564      2.00000
    144      -1.7388      2.00000
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    153      -0.9560      2.00078
    154      -0.8904      2.01247
    155      -0.8299      2.05798
    156      -0.7748      2.02902
    157       3.5958      0.00000
    158       3.6365      0.00000
    159       3.6950      0.00000
    160       3.7575      0.00000
    161       3.8259      0.00000
    162       3.8713      0.00000
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    164       3.9466      0.00000
    165       4.1279      0.00000
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    169       5.0686      0.00000
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    180       6.6044      0.00000
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    200       8.9437      0.00000
    201       9.0510      0.00000
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    203       9.1686      0.00000
    204       9.2761      0.00000
    205       9.3035      0.00000
    206       9.4130      0.00000
    207       9.5105      0.00000
    208       9.5697      0.00000
    209       9.6616      0.00000
    210       9.7465      0.00000
    211       9.8144      0.00000
    212       9.9015      0.00000
    213       9.9854      0.00000
    214      10.0347      0.00000
    215      10.1093      0.00000
    216      10.1516      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0381      2.00000
      2     -22.0117      2.00000
      3     -21.9327      2.00000
      4     -21.9310      2.00000
      5     -21.8978      2.00000
      6     -21.8862      2.00000
      7     -21.8285      2.00000
      8     -21.8229      2.00000
      9     -21.8039      2.00000
     10     -21.7953      2.00000
     11     -21.7816      2.00000
     12     -21.7594      2.00000
     13     -20.0362      2.00000
     14     -20.0329      2.00000
     15     -20.0316      2.00000
     16     -20.0300      2.00000
     17     -19.8125      2.00000
     18     -19.7781      2.00000
     19     -19.6538      2.00000
     20     -19.6461      2.00000
     21     -19.6361      2.00000
     22     -19.6287      2.00000
     23     -19.5348      2.00000
     24     -19.5298      2.00000
     25     -19.4965      2.00000
     26     -19.4759      2.00000
     27     -19.4707      2.00000
     28     -19.4587      2.00000
     29     -14.4669      2.00000
     30     -14.4661      2.00000
     31     -14.4627      2.00000
     32     -14.4615      2.00000
     33      -9.8449      2.00000
     34      -9.7945      2.00000
     35      -9.7744      2.00000
     36      -9.7056      2.00000
     37      -9.6756      2.00000
     38      -9.6385      2.00000
     39      -9.5739      2.00000
     40      -9.5269      2.00000
     41      -9.4228      2.00000
     42      -9.2938      2.00000
     43      -9.2470      2.00000
     44      -9.2050      2.00000
     45      -8.7069      2.00000
     46      -8.6968      2.00000
     47      -8.5781      2.00000
     48      -8.5746      2.00000
     49      -8.4441      2.00000
     50      -8.4283      2.00000
     51      -8.2638      2.00000
     52      -8.2574      2.00000
     53      -8.2113      2.00000
     54      -8.1830      2.00000
     55      -8.0530      2.00000
     56      -7.9372      2.00000
     57      -7.5529      2.00000
     58      -7.5171      2.00000
     59      -7.4879      2.00000
     60      -7.4611      2.00000
     61      -7.4222      2.00000
     62      -7.3784      2.00000
     63      -7.3587      2.00000
     64      -7.3418      2.00000
     65      -7.1007      2.00000
     66      -7.0982      2.00000
     67      -7.0722      2.00000
     68      -7.0362      2.00000
     69      -6.7307      2.00000
     70      -6.6745      2.00000
     71      -6.6696      2.00000
     72      -6.6215      2.00000
     73      -6.5944      2.00000
     74      -6.5836      2.00000
     75      -6.4888      2.00000
     76      -6.4859      2.00000
     77      -6.3039      2.00000
     78      -6.2998      2.00000
     79      -6.2245      2.00000
     80      -6.2171      2.00000
     81      -6.0011      2.00000
     82      -5.9200      2.00000
     83      -5.7763      2.00000
     84      -5.7496      2.00000
     85      -5.6533      2.00000
     86      -5.5916      2.00000
     87      -5.5791      2.00000
     88      -5.5451      2.00000
     89      -5.5082      2.00000
     90      -5.4540      2.00000
     91      -5.4108      2.00000
     92      -5.3693      2.00000
     93      -5.2119      2.00000
     94      -5.1963      2.00000
     95      -5.0987      2.00000
     96      -5.0964      2.00000
     97      -4.8510      2.00000
     98      -4.8307      2.00000
     99      -4.7702      2.00000
    100      -4.7229      2.00000
    101      -4.6758      2.00000
    102      -4.6627      2.00000
    103      -4.6104      2.00000
    104      -4.5615      2.00000
    105      -4.5472      2.00000
    106      -4.5111      2.00000
    107      -4.4842      2.00000
    108      -4.4484      2.00000
    109      -4.2617      2.00000
    110      -4.2401      2.00000
    111      -4.2061      2.00000
    112      -4.2021      2.00000
    113      -4.1590      2.00000
    114      -4.0601      2.00000
    115      -4.0578      2.00000
    116      -4.0018      2.00000
    117      -3.4913      2.00000
    118      -3.2129      2.00000
    119      -3.0650      2.00000
    120      -2.9925      2.00000
    121      -2.6185      2.00000
    122      -2.6121      2.00000
    123      -2.5438      2.00000
    124      -2.5340      2.00000
    125      -2.4471      2.00000
    126      -2.4226      2.00000
    127      -2.4093      2.00000
    128      -2.3030      2.00000
    129      -2.3020      2.00000
    130      -2.2643      2.00000
    131      -2.2495      2.00000
    132      -2.1937      2.00000
    133      -2.1835      2.00000
    134      -2.1652      2.00000
    135      -2.1172      2.00000
    136      -2.1054      2.00000
    137      -2.0174      2.00000
    138      -2.0155      2.00000
    139      -1.9461      2.00000
    140      -1.9213      2.00000
    141      -1.8368      2.00000
    142      -1.8184      2.00000
    143      -1.7748      2.00000
    144      -1.7224      2.00000
    145      -1.4767      2.00000
    146      -1.4471      2.00000
    147      -1.2742      2.00000
    148      -1.2677      2.00000
    149      -1.1778      2.00000
    150      -1.1466      2.00000
    151      -1.0645      2.00000
    152      -1.0276      2.00001
    153      -1.0062      2.00005
    154      -0.8850      2.01495
    155      -0.8640      2.02811
    156      -0.8221      2.06418
    157       3.5463      0.00000
    158       3.5724      0.00000
    159       3.7162      0.00000
    160       3.7551      0.00000
    161       3.7983      0.00000
    162       3.8573      0.00000
    163       3.9225      0.00000
    164       3.9590      0.00000
    165       4.1872      0.00000
    166       4.2060      0.00000
    167       4.2897      0.00000
    168       4.3622      0.00000
    169       4.9111      0.00000
    170       5.3501      0.00000
    171       5.5838      0.00000
    172       5.7687      0.00000
    173       6.0283      0.00000
    174       6.1443      0.00000
    175       6.1583      0.00000
    176       6.3175      0.00000
    177       6.3381      0.00000
    178       6.4100      0.00000
    179       6.5735      0.00000
    180       6.7106      0.00000
    181       6.9497      0.00000
    182       6.9753      0.00000
    183       7.1225      0.00000
    184       7.1962      0.00000
    185       7.6631      0.00000
    186       7.6819      0.00000
    187       7.8109      0.00000
    188       7.9208      0.00000
    189       7.9338      0.00000
    190       8.0568      0.00000
    191       8.0918      0.00000
    192       8.1272      0.00000
    193       8.2227      0.00000
    194       8.2402      0.00000
    195       8.3946      0.00000
    196       8.5058      0.00000
    197       8.5415      0.00000
    198       8.6667      0.00000
    199       8.8131      0.00000
    200       8.8994      0.00000
    201       8.9009      0.00000
    202       9.0840      0.00000
    203       9.1821      0.00000
    204       9.2042      0.00000
    205       9.2543      0.00000
    206       9.4714      0.00000
    207       9.5540      0.00000
    208       9.6829      0.00000
    209       9.7510      0.00000
    210       9.8043      0.00000
    211       9.8848      0.00000
    212       9.9207      0.00000
    213       9.9896      0.00000
    214      10.0915      0.00000
    215      10.1246      0.00000
    216      10.2174      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0160      2.00000
      2     -21.9938      2.00000
      3     -21.9657      2.00000
      4     -21.9527      2.00000
      5     -21.8777      2.00000
      6     -21.8681      2.00000
      7     -21.8419      2.00000
      8     -21.8286      2.00000
      9     -21.8059      2.00000
     10     -21.7995      2.00000
     11     -21.7826      2.00000
     12     -21.7617      2.00000
     13     -20.0351      2.00000
     14     -20.0329      2.00000
     15     -20.0320      2.00000
     16     -20.0300      2.00000
     17     -19.7774      2.00000
     18     -19.7494      2.00000
     19     -19.6994      2.00000
     20     -19.6830      2.00000
     21     -19.6017      2.00000
     22     -19.5960      2.00000
     23     -19.5465      2.00000
     24     -19.5423      2.00000
     25     -19.5016      2.00000
     26     -19.4975      2.00000
     27     -19.4673      2.00000
     28     -19.4560      2.00000
     29     -14.4660      2.00000
     30     -14.4652      2.00000
     31     -14.4634      2.00000
     32     -14.4620      2.00000
     33      -9.8351      2.00000
     34      -9.8054      2.00000
     35      -9.7562      2.00000
     36      -9.7150      2.00000
     37      -9.6387      2.00000
     38      -9.6267      2.00000
     39      -9.5866      2.00000
     40      -9.5596      2.00000
     41      -9.3854      2.00000
     42      -9.3019      2.00000
     43      -9.2668      2.00000
     44      -9.2210      2.00000
     45      -8.7166      2.00000
     46      -8.7072      2.00000
     47      -8.5839      2.00000
     48      -8.5767      2.00000
     49      -8.4103      2.00000
     50      -8.3590      2.00000
     51      -8.3021      2.00000
     52      -8.2769      2.00000
     53      -8.2103      2.00000
     54      -8.1336      2.00000
     55      -8.1124      2.00000
     56      -7.9866      2.00000
     57      -7.5365      2.00000
     58      -7.5186      2.00000
     59      -7.4919      2.00000
     60      -7.4691      2.00000
     61      -7.3984      2.00000
     62      -7.3746      2.00000
     63      -7.3622      2.00000
     64      -7.3443      2.00000
     65      -7.0958      2.00000
     66      -7.0906      2.00000
     67      -7.0754      2.00000
     68      -7.0462      2.00000
     69      -6.7518      2.00000
     70      -6.6873      2.00000
     71      -6.6764      2.00000
     72      -6.6443      2.00000
     73      -6.5742      2.00000
     74      -6.5548      2.00000
     75      -6.4763      2.00000
     76      -6.4289      2.00000
     77      -6.3208      2.00000
     78      -6.3083      2.00000
     79      -6.2441      2.00000
     80      -6.2002      2.00000
     81      -5.9873      2.00000
     82      -5.9263      2.00000
     83      -5.8098      2.00000
     84      -5.7787      2.00000
     85      -5.6402      2.00000
     86      -5.6085      2.00000
     87      -5.5717      2.00000
     88      -5.5374      2.00000
     89      -5.5001      2.00000
     90      -5.4795      2.00000
     91      -5.4137      2.00000
     92      -5.3632      2.00000
     93      -5.2240      2.00000
     94      -5.1641      2.00000
     95      -5.1171      2.00000
     96      -5.1034      2.00000
     97      -4.8873      2.00000
     98      -4.8294      2.00000
     99      -4.7772      2.00000
    100      -4.7374      2.00000
    101      -4.6962      2.00000
    102      -4.6694      2.00000
    103      -4.6237      2.00000
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    105      -4.5834      2.00000
    106      -4.5123      2.00000
    107      -4.4620      2.00000
    108      -4.4246      2.00000
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    110      -4.2482      2.00000
    111      -4.2399      2.00000
    112      -4.2161      2.00000
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    114      -4.0406      2.00000
    115      -4.0109      2.00000
    116      -3.8817      2.00000
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    119      -2.9364      2.00000
    120      -2.8820      2.00000
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    125      -2.4782      2.00000
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    138      -1.9900      2.00000
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    150      -1.1692      2.00000
    151      -1.1328      2.00000
    152      -1.1044      2.00000
    153      -0.9564      2.00076
    154      -0.8907      2.01234
    155      -0.8298      2.05803
    156      -0.7747      2.02861
    157       3.5949      0.00000
    158       3.6362      0.00000
    159       3.6965      0.00000
    160       3.7594      0.00000
    161       3.8256      0.00000
    162       3.8708      0.00000
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    164       3.9456      0.00000
    165       4.1264      0.00000
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    168       4.3251      0.00000
    169       5.0684      0.00000
    170       5.4349      0.00000
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    184       7.3401      0.00000
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    187       7.8537      0.00000
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    189       8.0373      0.00000
    190       8.0682      0.00000
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    192       8.2208      0.00000
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    196       8.4793      0.00000
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    200       8.9430      0.00000
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    203       9.1685      0.00000
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    205       9.3042      0.00000
    206       9.4140      0.00000
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    210       9.7464      0.00000
    211       9.8152      0.00000
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    213       9.9854      0.00000
    214      10.0324      0.00000
    215      10.1092      0.00000
    216      10.1510      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0166      2.00000
      2     -21.9937      2.00000
      3     -21.9651      2.00000
      4     -21.9522      2.00000
      5     -21.8760      2.00000
      6     -21.8705      2.00000
      7     -21.8393      2.00000
      8     -21.8321      2.00000
      9     -21.8085      2.00000
     10     -21.7970      2.00000
     11     -21.7791      2.00000
     12     -21.7640      2.00000
     13     -20.0351      2.00000
     14     -20.0332      2.00000
     15     -20.0317      2.00000
     16     -20.0300      2.00000
     17     -19.7779      2.00000
     18     -19.7492      2.00000
     19     -19.6991      2.00000
     20     -19.6821      2.00000
     21     -19.6018      2.00000
     22     -19.5968      2.00000
     23     -19.5462      2.00000
     24     -19.5430      2.00000
     25     -19.5049      2.00000
     26     -19.4941      2.00000
     27     -19.4633      2.00000
     28     -19.4596      2.00000
     29     -14.4660      2.00000
     30     -14.4652      2.00000
     31     -14.4634      2.00000
     32     -14.4620      2.00000
     33      -9.8352      2.00000
     34      -9.8051      2.00000
     35      -9.7559      2.00000
     36      -9.7155      2.00000
     37      -9.6395      2.00000
     38      -9.6264      2.00000
     39      -9.5856      2.00000
     40      -9.5601      2.00000
     41      -9.3856      2.00000
     42      -9.2999      2.00000
     43      -9.2688      2.00000
     44      -9.2207      2.00000
     45      -8.7186      2.00000
     46      -8.7052      2.00000
     47      -8.5850      2.00000
     48      -8.5755      2.00000
     49      -8.4107      2.00000
     50      -8.3600      2.00000
     51      -8.3015      2.00000
     52      -8.2763      2.00000
     53      -8.2097      2.00000
     54      -8.1345      2.00000
     55      -8.1122      2.00000
     56      -7.9852      2.00000
     57      -7.5383      2.00000
     58      -7.5191      2.00000
     59      -7.4917      2.00000
     60      -7.4675      2.00000
     61      -7.3980      2.00000
     62      -7.3752      2.00000
     63      -7.3630      2.00000
     64      -7.3437      2.00000
     65      -7.0969      2.00000
     66      -7.0895      2.00000
     67      -7.0757      2.00000
     68      -7.0457      2.00000
     69      -6.7518      2.00000
     70      -6.6885      2.00000
     71      -6.6775      2.00000
     72      -6.6440      2.00000
     73      -6.5731      2.00000
     74      -6.5535      2.00000
     75      -6.4759      2.00000
     76      -6.4294      2.00000
     77      -6.3219      2.00000
     78      -6.3067      2.00000
     79      -6.2441      2.00000
     80      -6.2015      2.00000
     81      -5.9879      2.00000
     82      -5.9253      2.00000
     83      -5.8105      2.00000
     84      -5.7770      2.00000
     85      -5.6408      2.00000
     86      -5.6066      2.00000
     87      -5.5729      2.00000
     88      -5.5391      2.00000
     89      -5.5002      2.00000
     90      -5.4797      2.00000
     91      -5.4137      2.00000
     92      -5.3624      2.00000
     93      -5.2233      2.00000
     94      -5.1632      2.00000
     95      -5.1180      2.00000
     96      -5.1041      2.00000
     97      -4.8877      2.00000
     98      -4.8287      2.00000
     99      -4.7758      2.00000
    100      -4.7396      2.00000
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    105      -4.5819      2.00000
    106      -4.5132      2.00000
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    116      -3.8813      2.00000
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    138      -1.9913      2.00000
    139      -1.9608      2.00000
    140      -1.9281      2.00000
    141      -1.8621      2.00000
    142      -1.8007      2.00000
    143      -1.7555      2.00000
    144      -1.7387      2.00000
    145      -1.4830      2.00000
    146      -1.4475      2.00000
    147      -1.3472      2.00000
    148      -1.2871      2.00000
    149      -1.2366      2.00000
    150      -1.1690      2.00000
    151      -1.1332      2.00000
    152      -1.1046      2.00000
    153      -0.9547      2.00083
    154      -0.8929      2.01145
    155      -0.8298      2.05803
    156      -0.7739      2.02597
    157       3.5902      0.00000
    158       3.6401      0.00000
    159       3.7020      0.00000
    160       3.7565      0.00000
    161       3.8196      0.00000
    162       3.8763      0.00000
    163       3.9040      0.00000
    164       3.9436      0.00000
    165       4.1233      0.00000
    166       4.2128      0.00000
    167       4.2629      0.00000
    168       4.3254      0.00000
    169       5.0681      0.00000
    170       5.4358      0.00000
    171       5.5040      0.00000
    172       5.7121      0.00000
    173       5.8479      0.00000
    174       5.9898      0.00000
    175       6.0484      0.00000
    176       6.1661      0.00000
    177       6.3463      0.00000
    178       6.3975      0.00000
    179       6.4611      0.00000
    180       6.6052      0.00000
    181       7.0569      0.00000
    182       7.1045      0.00000
    183       7.2685      0.00000
    184       7.3401      0.00000
    185       7.6646      0.00000
    186       7.7642      0.00000
    187       7.8533      0.00000
    188       7.9523      0.00000
    189       8.0362      0.00000
    190       8.0692      0.00000
    191       8.1403      0.00000
    192       8.2222      0.00000
    193       8.3419      0.00000
    194       8.3702      0.00000
    195       8.4278      0.00000
    196       8.4781      0.00000
    197       8.6131      0.00000
    198       8.6648      0.00000
    199       8.8270      0.00000
    200       8.9427      0.00000
    201       9.0522      0.00000
    202       9.1152      0.00000
    203       9.1674      0.00000
    204       9.2752      0.00000
    205       9.3040      0.00000
    206       9.4122      0.00000
    207       9.5107      0.00000
    208       9.5734      0.00000
    209       9.6617      0.00000
    210       9.7458      0.00000
    211       9.8162      0.00000
    212       9.8978      0.00000
    213       9.9891      0.00000
    214      10.0337      0.00000
    215      10.1096      0.00000
    216      10.1517      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.971 -15.848   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.848  19.387  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.517  -0.016  -0.070  11.633   0.021   0.094
  0.037  -0.046  -0.016  -9.415  -0.030   0.021  11.497   0.040
  0.031  -0.039  -0.070  -0.030  -9.411   0.094   0.040  11.491
 -0.127   0.162  11.633   0.021   0.094 -14.109  -0.028  -0.126
 -0.046   0.059   0.021  11.497   0.040  -0.028 -13.927  -0.054
 -0.039   0.049   0.094   0.040  11.491  -0.126  -0.054 -13.918
 total augmentation occupancy for first ion, spin component:           1
  2.763   0.470  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.470   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.165   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.165   2.022  -0.017   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.017   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.560   0.000   5.132
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.569   3.548   0.000   5.117
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.561   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.132
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.873   1.700   0.000   2.572
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.628   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.393   9.916  10.687
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.941 131.250  39.663 249.854

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.75: real time    3.76
    STRESS:  cpu time    7.53: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3837.08954 -2964.62444 -3818.38312    -1.98965     0.86499     0.91562
  Hartree  3195.36867  3661.12896  3275.34106    -1.26780     0.38450     0.33139
  E(xc)   -1437.36345 -1434.96302 -1436.83920    -0.00030     0.00063     0.00116
  Local   -3192.00348 -4500.57243 -3310.38447     3.11028    -1.18986    -1.11961
  n-local  -948.24566  -979.35566  -965.19642     0.01859    -0.00590    -0.02260
  augment   313.68654   319.29406   317.85888     0.00180    -0.00121    -0.00063
  Kinetic  5260.93980  5254.01076  5293.18705    -0.00424    -0.04171    -0.00579
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.48663     0.11198     0.77753    -0.13132     0.01144     0.09955
  in kB       1.02032     0.23478     1.63023    -0.27534     0.02398     0.20873
  external pressure =        0.96 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.101E+03 -.905E+02 -.114E+03   -.886E+02 0.130E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.150E-02 -.915E-03 -.197E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.353E-02 -.619E-03 0.123E-02
   0.101E+03 0.912E+02 -.114E+03   -.886E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.920E-03 -.540E-05 -.159E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.294E-02 0.113E-04 0.167E-02
   0.812E+02 -.101E+03 -.105E+03   -.120E+03 0.935E+02 0.116E+03   0.389E+02 0.723E+01 -.116E+02   -.471E-02 -.133E-02 -.275E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.147E-02 -.219E-04 0.914E-03
   0.836E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.391E+02 -.744E+01 -.117E+02   -.414E-02 -.102E-03 -.123E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.229E-02 -.279E-03 0.173E-02
   -.757E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.120E+02 0.195E+02   0.621E-03 0.238E-03 -.183E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.155E-02 0.484E-03 0.732E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.317E-03 0.975E-04 -.722E-03
   0.757E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.147E-02 0.617E-04 0.130E-02
   -.642E+02 -.754E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.361E-02 0.274E-03 -.121E-02
   0.642E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.311E-02 -.103E-03 0.888E-03
   -.641E+02 0.752E+02 0.128E+03   0.471E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.439E-02 0.597E-03 -.706E-03
   0.641E+02 -.753E+02 0.128E+03   -.471E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.366E-02 0.250E-03 0.106E-02
   -.819E+02 -.160E+03 -.482E+01   0.912E+02 0.183E+03 -.287E+02   -.932E+01 -.228E+02 0.335E+02   -.237E-02 0.106E-02 -.107E-02
   0.820E+02 0.160E+03 -.486E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.770E-03 -.446E-03 0.152E-02
   -.821E+02 0.160E+03 -.486E+01   0.914E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.272E-02 0.123E-02 -.201E-02
   0.820E+02 -.160E+03 -.482E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.877E-03 -.423E-03 0.655E-03
   0.998E+01 -.161E+03 0.415E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.339E+02   -.616E-03 0.170E-03 0.640E-04
   -.987E+01 0.161E+03 0.407E+01   0.197E+02 -.185E+03 0.298E+02   -.984E+01 0.245E+02 -.338E+02   -.128E-02 -.608E-03 -.434E-03
   0.993E+01 0.161E+03 0.411E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   0.480E-03 0.622E-03 0.847E-03
   -.100E+02 -.161E+03 0.432E+01   0.198E+02 0.185E+03 0.295E+02   -.984E+01 -.245E+02 -.339E+02   0.174E-02 -.928E-03 0.674E-03
   -.570E+02 0.819E+02 0.403E+02   0.611E+02 -.870E+02 -.442E+02   -.439E+01 0.500E+01 0.396E+01   0.484E-02 0.136E-02 -.186E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.251E-02 -.207E-03 0.571E-03
   -.585E+02 -.811E+02 0.410E+02   0.630E+02 0.861E+02 -.450E+02   -.440E+01 -.494E+01 0.395E+01   -.202E-02 -.244E-03 -.784E-03
   0.587E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.211E-02 -.129E-03 0.105E-02
   0.425E+02 0.387E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.636E+01   0.190E-02 -.844E-04 -.926E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.301E+01 -.343E+01 -.637E+01   -.200E-02 0.158E-03 0.750E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.187E-02 0.257E-03 -.659E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.217E-02 0.251E-03 0.864E-03
   -.270E+02 0.110E+03 -.466E+01   0.273E+02 -.118E+03 0.452E+01   -.289E+00 0.777E+01 0.150E+00   -.117E-02 0.278E-03 -.345E-03
   0.271E+02 -.110E+03 -.470E+01   -.274E+02 0.118E+03 0.455E+01   0.290E+00 -.777E+01 0.152E+00   0.729E-05 -.105E-03 0.917E-03
   -.271E+02 -.110E+03 -.472E+01   0.274E+02 0.118E+03 0.457E+01   -.290E+00 -.777E+01 0.152E+00   0.944E-03 0.350E-03 -.495E-03
   0.271E+02 0.110E+03 -.464E+01   -.274E+02 -.118E+03 0.450E+01   0.289E+00 0.777E+01 0.148E+00   0.342E-04 -.443E-03 -.316E-04
   -.326E+02 0.360E+02 0.224E+02   0.357E+02 -.397E+02 -.253E+02   -.316E+01 0.372E+01 0.293E+01   0.496E-03 0.205E-03 -.288E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.542E-03 -.190E-04 0.983E-04
   -.326E+02 -.361E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   -.324E-03 -.438E-04 -.205E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.495E-03 -.356E-04 0.278E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.659E-03 -.147E-03 -.288E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.609E-03 0.608E-04 0.193E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.711E-03 -.624E-04 -.182E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.642E-03 0.457E-04 0.317E-03
   -.708E+01 0.548E+02 -.737E+00   0.739E+01 -.605E+02 0.640E+00   -.312E+00 0.569E+01 0.942E-01   -.404E-03 0.730E-04 -.503E-04
   0.709E+01 -.548E+02 -.748E+00   -.741E+01 0.604E+02 0.649E+00   0.312E+00 -.569E+01 0.948E-01   -.387E-05 0.120E-04 0.265E-03
   -.712E+01 -.547E+02 -.777E+00   0.743E+01 0.604E+02 0.678E+00   -.312E+00 -.569E+01 0.954E-01   0.300E-03 0.225E-04 -.171E-03
   0.709E+01 0.548E+02 -.739E+00   -.740E+01 -.605E+02 0.642E+00   0.312E+00 0.569E+01 0.944E-01   0.137E-04 -.599E-04 0.362E-04
   -.118E+02 -.278E+02 0.234E+02   0.123E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.668E-03 -.110E-03 -.342E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.228E-03 0.140E-03 0.328E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.512E-03 -.241E-03 -.166E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.206E-03 0.110E-03 0.316E-03
   0.351E+01 0.243E+02 0.304E+02   -.279E+01 -.289E+02 -.352E+02   -.727E+00 0.464E+01 0.479E+01   0.764E-03 -.222E-04 -.352E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.195E-03 -.674E-05 0.794E-04
   0.363E+01 -.244E+02 0.305E+02   -.290E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.621E-03 -.740E-04 -.122E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.190E-03 0.473E-04 0.393E-03
   -.389E+02 0.804E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.829E-03 -.627E-04 -.735E-04
   0.389E+02 -.804E+00 -.191E+02   -.436E+02 0.180E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.462E-03 0.296E-04 -.111E-03
   -.389E+02 -.800E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.591E-03 -.648E-04 0.324E-04
   0.389E+02 0.796E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.443E-03 -.124E-04 0.229E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.362E-03 0.176E-04 0.181E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.684E-03 0.863E-04 0.204E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.309E-03 -.132E-03 -.734E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.677E-03 0.524E-04 -.621E-04
   0.157E+02 0.323E+02 -.306E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.170E-03 -.841E-04 0.261E-03
   -.157E+02 -.323E+02 -.305E+02   0.153E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.579E-03 0.942E-04 0.398E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.169E-03 0.123E-04 -.609E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.593E-03 -.476E-04 0.504E-05
   -.512E+02 0.284E+00 0.463E+02   0.562E+02 0.169E+00 -.492E+02   -.494E+01 -.453E+00 0.295E+01   0.293E-02 -.475E-03 -.107E-02
   0.511E+02 -.358E+00 0.464E+02   -.560E+02 -.104E+00 -.493E+02   0.495E+01 0.467E+00 0.294E+01   -.697E-03 0.344E-03 0.144E-03
   -.510E+02 -.359E+00 0.464E+02   0.560E+02 -.994E-01 -.493E+02   -.495E+01 0.464E+00 0.294E+01   -.208E-02 -.587E-03 -.615E-03
   0.511E+02 0.337E+00 0.463E+02   -.561E+02 0.122E+00 -.493E+02   0.495E+01 -.465E+00 0.294E+01   0.406E-03 0.227E-03 0.116E-02
   0.140E+03 0.201E+02 0.397E+01   -.168E+03 -.250E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.915E-03 0.196E-05 0.351E-03
   -.140E+03 -.201E+02 0.406E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.253E-02 0.305E-03 0.228E-03
   0.140E+03 -.201E+02 0.410E+01   -.168E+03 0.251E+02 -.197E+02   0.275E+02 -.497E+01 0.156E+02   0.934E-03 -.191E-03 -.551E-03
   -.140E+03 0.201E+02 0.403E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.240E-02 0.184E-04 0.592E-03
   -.307E+02 0.565E+01 -.116E+01   0.301E+02 -.578E+01 0.103E+01   0.588E+00 0.130E+00 0.133E+00   -.396E-02 0.267E-02 -.465E-02
   0.310E+02 -.554E+01 -.110E+01   -.304E+02 0.569E+01 0.974E+00   -.641E+00 -.145E+00 0.115E+00   0.750E-03 0.259E-04 0.259E-02
   -.314E+02 -.468E+01 -.727E+00   0.308E+02 0.489E+01 0.639E+00   0.633E+00 -.212E+00 0.871E-01   0.656E-02 0.422E-02 -.126E-02
   0.310E+02 0.556E+01 -.113E+01   -.303E+02 -.570E+01 0.101E+01   -.643E+00 0.145E+00 0.117E+00   -.111E-02 -.391E-03 0.274E-02
 -----------------------------------------------------------------------------------------------
   0.465E+00 0.327E+00 -.871E+02   -.266E-12 -.144E-12 0.542E-13   -.463E+00 -.334E+00 0.869E+02   -.104E-02 0.672E-02 -.330E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.049708     -0.056139     -0.002928
      5.85174      4.41008      7.77832         0.007858     -0.001226      0.003067
      7.23227      0.58482      2.05292        -0.019868      0.002620      0.002389
      1.49040      7.06570      7.77832         0.008906      0.000196      0.002291
      1.17099      1.78907      2.03720         0.366039      0.108811     -0.078780
      7.54419      5.86146      7.76259         0.001164     -0.006734      0.002703
      5.53982      2.03619      2.03720        -0.011340     -0.003385      0.004407
      3.18285      5.61433      7.76259         0.002967      0.006216      0.002070
      3.88750      5.58035      0.47905        -0.000121     -0.002147     -0.000768
      4.83517      2.07017      6.20445         0.000453     -0.000842     -0.001461
      8.24884      5.89543      0.47905        -0.002226     -0.001918     -0.000443
      0.47384      1.75509      6.20445         0.002691      0.001785     -0.001128
      2.19921      7.04183      0.44383         0.006637     -0.002395     -0.000112
      6.52346      0.60869      6.16923        -0.003781      0.000778     -0.000729
      6.56055      4.43396      0.44383         0.001538     -0.000386     -0.000812
      2.16213      3.21657      6.16923        -0.002131      0.000109     -0.001241
      4.95944      4.93485      3.06032         0.000434     -0.005422     -0.008175
      3.76324      2.71567      8.78572        -0.001250      0.005062     -0.003905
      0.59810      6.54093      3.06032         0.002071      0.001798     -0.003256
      8.12457      1.10959      8.78572        -0.002547     -0.004051     -0.008782
      4.40000      4.87738      5.22096         0.000489     -0.006809      0.000439
      4.32268      2.77314     10.94636        -0.001221      0.004698      0.007668
      0.03866      6.59841      5.22096        -0.000810      0.004993      0.005189
      8.68401      1.05212     10.94636        -0.002048     -0.008966     -0.005372
      2.37244      2.12406      1.73943        -0.284609     -0.050708      0.067809
      6.35023      5.52646      7.46483        -0.013575      0.016694     -0.013719
      6.73378      1.70120      1.73943         0.023301      0.010038     -0.015085
      1.98889      5.94933      7.46483        -0.015686     -0.015845     -0.014253
      2.81168      6.04831      0.95156        -0.007863     -0.004528      0.011721
      5.91099      1.60222      6.67695         0.006443      0.006802      0.013151
      7.17302      5.42748      0.95156        -0.003724      0.008289      0.013301
      1.54966      2.22304      6.67695         0.004167     -0.008236      0.012990
      4.70718      4.30298      4.13649        -0.001080      0.015191      0.008340
      4.01549      3.34754      9.86189        -0.000676     -0.013740      0.000844
      0.34584      7.17281      4.13649        -0.000286     -0.013591      0.003019
      8.37683      0.47772      9.86189         0.001666      0.016126      0.008625
      2.98832      1.39735      1.17067        -0.021335     -0.004931      0.010274
      5.73435      6.25318      6.89606         0.001006     -0.002145      0.001073
      7.34966      2.42791      1.17067        -0.000767     -0.003080      0.001720
      1.37301      5.22261      6.89606         0.000977      0.002256      0.001013
      2.37727      5.57205      1.85315        -0.000629      0.002020     -0.000275
      6.34540      2.07847      7.57855        -0.000244     -0.001199     -0.000544
      6.73861      5.90374      1.85315         0.000540     -0.000917     -0.000571
      1.98406      1.74679      7.57855        -0.000368      0.001060     -0.000561
      4.76269      3.19589      4.11436        -0.000036      0.000481     -0.001040
      3.95998      4.45464      9.83976         0.000366     -0.001030     -0.001205
      0.40136      0.62937      4.11436        -0.000029     -0.001135     -0.002438
      8.32132      7.02115      9.83976         0.000108      0.000785     -0.001474
      0.71609      4.85159      3.46300        -0.001536      0.002983      0.002413
      8.00658      2.79893      9.18840         0.000834     -0.002914      0.001448
      5.07743      6.62420      3.46300        -0.000521     -0.001511      0.001541
      3.64524      1.02633      9.18840         0.000635      0.002141      0.001194
      0.74117      3.15247      3.13074        -0.007651      0.000160      0.002576
      7.98150      4.49805      8.85614         0.002825     -0.007623      0.007955
      5.10251      0.67279      3.13074        -0.001985     -0.007686      0.007875
      3.62016      6.97773      8.85614         0.002669      0.007362      0.007535
      1.38574      3.72703      4.60455        -0.004238      0.003556     -0.006732
      7.33694      3.92350     10.32994         0.002963     -0.002809     -0.006944
      5.74708      0.09823      4.60455        -0.002358     -0.002595     -0.006880
      2.97560      7.55229     10.32994         0.002517      0.002479     -0.007444
      7.95018      4.68042      4.99747         0.003914     -0.003870     -0.001571
      0.77249      2.97011     10.72287        -0.004251      0.003370     -0.000652
      3.58884      6.79537      4.99747         0.003274      0.003953     -0.001600
      5.13383      0.85515     10.72287        -0.002957     -0.004029     -0.001790
      8.13240      3.03149      5.17369        -0.000623      0.006864     -0.004293
      0.59027      4.61903     10.89909         0.000271     -0.007016     -0.003918
      3.77106      0.79377      5.17369        -0.000733     -0.006712     -0.003689
      4.95161      6.85675     10.89909         0.001042      0.006789     -0.004040
      0.63090      3.88174      3.88237         0.011792     -0.000440      0.002725
      8.09177      3.76879      9.60776        -0.009045      0.005665     -0.001330
      4.99224      7.59405      3.88237         0.009229      0.004791     -0.001551
      3.73043      0.05648      9.60776        -0.009384     -0.005165     -0.001194
      8.04581      3.79255      4.47702        -0.009935     -0.004389      0.002961
      0.67686      3.85797     10.20242         0.010745      0.004320      0.003277
      3.68447      0.03271      4.47702        -0.010342      0.004276      0.003355
      5.03820      7.61781     10.20242         0.010300     -0.004093      0.003353
      4.72373      3.82033      1.26521         0.013579      0.004189     -0.005609
      3.99894      3.83020      6.99060        -0.000848     -0.000631     -0.001550
      0.36239      0.00493      1.26521        -0.001680      0.002549     -0.000362
      8.36028      7.64559      6.99060        -0.000364      0.000737     -0.002102
 -----------------------------------------------------------------------------------
    total drift:                                0.001094      0.000103     -0.157258


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62054597 eV

  energy  without entropy=     -482.63779451  energy(sigma->0) =     -482.62629548

 d Force = 0.1503588E-03[-0.549E-02, 0.579E-02]  d Energy = 0.7060755E-04 0.798E-04
 d Force = 0.1838430E+01[ 0.180E+01, 0.188E+01]  d Ewald  = 0.1838244E+01 0.187E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  10/ 66
  Displacement:        2/  2
  Total:              20/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.92: real time    0.92
     LOOP+:  cpu time   46.93: real time   56.19


----------------------------------------- Iteration   22(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.77: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.87: real time    4.87

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.9346949E-03  (-0.6161410E-01)
 number of electron     312.0020669 magnetization 
 augmentation part       51.5879722 magnetization 

 Broyden mixing:
  rms(total) = 0.17494E-01    rms(broyden)= 0.17411E-01
  rms(prec ) = 0.19641E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.78563341
  -Hartree energ DENC   =    -10131.48851778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32297028
  PAW double counting   =     28134.85933701   -28895.99972086
  entropy T*S    EENTRO =         0.01729562
  eigenvalues    EBANDS =     -2544.93641043
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62148109 eV

  energy without entropy =     -482.63877672  energy(sigma->0) =     -482.62724630


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.43: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.51: real time    5.52

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) :-0.1577120E-03  (-0.6376267E-03)
 number of electron     312.0020669 magnetization 
 augmentation part       51.5879727 magnetization 

 Broyden mixing:
  rms(total) = 0.89752E-02    rms(broyden)= 0.89665E-02
  rms(prec ) = 0.10195E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5893
  1.5893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.78563341
  -Hartree energ DENC   =    -10131.71066932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33755659
  PAW double counting   =     28138.77423276   -28899.90223818
  entropy T*S    EENTRO =         0.01721338
  eigenvalues    EBANDS =     -2544.74129910
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62163880 eV

  energy without entropy =     -482.63885218  energy(sigma->0) =     -482.62737660


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.63: real time    5.64
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.71: real time    5.72

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.1023842E-03  (-0.7060584E-04)
 number of electron     312.0020669 magnetization 
 augmentation part       51.5873480 magnetization 

 Broyden mixing:
  rms(total) = 0.29855E-02    rms(broyden)= 0.29805E-02
  rms(prec ) = 0.33521E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3907
  0.9523  1.8292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.78563341
  -Hartree energ DENC   =    -10131.83428055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34556255
  PAW double counting   =     28141.59982029   -28902.73241053
  entropy T*S    EENTRO =         0.01716435
  eigenvalues    EBANDS =     -2544.62095760
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62153642 eV

  energy without entropy =     -482.63870077  energy(sigma->0) =     -482.62725787


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.78: real time    5.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.85: real time    5.87

 eigenvalue-minimisations  :  4848
 total energy-change (2. order) :-0.2148793E-05  (-0.1294778E-04)
 number of electron     312.0020669 magnetization 
 augmentation part       51.5874906 magnetization 

 Broyden mixing:
  rms(total) = 0.18781E-02    rms(broyden)= 0.18777E-02
  rms(prec ) = 0.20859E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4092
  2.1274  1.0500  1.0500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.78563341
  -Hartree energ DENC   =    -10131.81163350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34413663
  PAW double counting   =     28142.28379838   -28903.41644382
  entropy T*S    EENTRO =         0.01717741
  eigenvalues    EBANDS =     -2544.64213873
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62153857 eV

  energy without entropy =     -482.63871598  energy(sigma->0) =     -482.62726437


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.84: real time    5.84
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.92: real time    5.93

 eigenvalue-minimisations  :  4944
 total energy-change (2. order) : 0.1898959E-05  (-0.2222083E-05)
 number of electron     312.0020669 magnetization 
 augmentation part       51.5874645 magnetization 

 Broyden mixing:
  rms(total) = 0.63309E-03    rms(broyden)= 0.63250E-03
  rms(prec ) = 0.74308E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3727
  2.3060  1.1861  1.1861  0.8126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.78563341
  -Hartree energ DENC   =    -10131.81038367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34407457
  PAW double counting   =     28142.96772336   -28904.09969189
  entropy T*S    EENTRO =         0.01718613
  eigenvalues    EBANDS =     -2544.64401023
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62153667 eV

  energy without entropy =     -482.63872279  energy(sigma->0) =     -482.62726538


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.36: real time    6.36
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.40: real time    6.41

 eigenvalue-minimisations  :  5448
 total energy-change (2. order) : 0.1799376E-06  (-0.3027068E-06)
 number of electron     312.0020669 magnetization 
 augmentation part       51.5874645 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.78563341
  -Hartree energ DENC   =    -10131.81137965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34416894
  PAW double counting   =     28143.19305726   -28904.32406044
  entropy T*S    EENTRO =         0.01718223
  eigenvalues    EBANDS =     -2544.64406989
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62153649 eV

  energy without entropy =     -482.63871872  energy(sigma->0) =     -482.62726390


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8534
   2-  1s   -505.8690
   3-  1s   -505.8712
   4-  1s   -505.8692
   5-  1s   -506.0233
   6-  1s   -506.0267
   7-  1s   -506.0267
   8-  1s   -506.0268
   9-  1s   -506.0326
  10-  1s   -506.0317
  11-  1s   -506.0326
  12-  1s   -506.0316
  13-  1s   -506.1505
  14-  1s   -506.1469
  15-  1s   -506.1471
  16-  1s   -506.1461
  17-  1s   -505.9722
  18-  1s   -505.9739
  19-  1s   -505.9774
  20-  1s   -505.9751
  21-  1s   -505.9151
  22-  1s   -505.9160
  23-  1s   -505.9177
  24-  1s   -505.9188
  25-  1s   -267.2476
  26-  1s   -267.2570
  27-  1s   -267.2577
  28-  1s   -267.2571
  29-  1s   -267.3755
  30-  1s   -267.3739
  31-  1s   -267.3746
  32-  1s   -267.3736
  33-  1s   -267.2737
  34-  1s   -267.2750
  35-  1s   -267.2774
  36-  1s   -267.2766
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3070
  70-  1s   -378.3145
  71-  1s   -378.3146
  72-  1s   -378.3153
  73-  1s   -376.6112
  74-  1s   -376.6140
  75-  1s   -376.6146
  76-  1s   -376.6150
  77-  1s  -9518.5410  2s  -1151.9851  2p   -997.6354  3s   -123.5693  3p    -77.7667
     
  78-  1s  -9518.5426  2s  -1151.9867  2p   -997.6369  3s   -123.5712  3p    -77.7685
     
  79-  1s  -9518.5515  2s  -1151.9949  2p   -997.6452  3s   -123.5784  3p    -77.7757
     
  80-  1s  -9518.5432  2s  -1151.9873  2p   -997.6375  3s   -123.5717  3p    -77.7690
     

 E-fermi :  -0.6829     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0705      2.00000
      2     -22.0267      2.00000
      3     -21.9428      2.00000
      4     -21.9400      2.00000
      5     -21.8732      2.00000
      6     -21.8679      2.00000
      7     -21.8356      2.00000
      8     -21.8237      2.00000
      9     -21.8101      2.00000
     10     -21.7952      2.00000
     11     -21.7860      2.00000
     12     -21.7686      2.00000
     13     -20.0412      2.00000
     14     -20.0342      2.00000
     15     -20.0318      2.00000
     16     -20.0286      2.00000
     17     -19.8457      2.00000
     18     -19.7951      2.00000
     19     -19.6589      2.00000
     20     -19.6543      2.00000
     21     -19.5989      2.00000
     22     -19.5803      2.00000
     23     -19.5568      2.00000
     24     -19.5431      2.00000
     25     -19.5184      2.00000
     26     -19.4687      2.00000
     27     -19.4665      2.00000
     28     -19.4631      2.00000
     29     -14.4694      2.00000
     30     -14.4675      2.00000
     31     -14.4617      2.00000
     32     -14.4591      2.00000
     33      -9.9371      2.00000
     34      -9.8831      2.00000
     35      -9.8640      2.00000
     36      -9.8054      2.00000
     37      -9.7418      2.00000
     38      -9.6711      2.00000
     39      -9.5973      2.00000
     40      -9.5917      2.00000
     41      -9.2706      2.00000
     42      -9.1515      2.00000
     43      -9.1287      2.00000
     44      -9.0396      2.00000
     45      -8.5982      2.00000
     46      -8.5961      2.00000
     47      -8.5912      2.00000
     48      -8.5702      2.00000
     49      -8.5242      2.00000
     50      -8.5218      2.00000
     51      -8.2611      2.00000
     52      -8.2449      2.00000
     53      -8.2314      2.00000
     54      -8.2238      2.00000
     55      -7.8148      2.00000
     56      -7.6446      2.00000
     57      -7.6281      2.00000
     58      -7.6090      2.00000
     59      -7.5385      2.00000
     60      -7.4416      2.00000
     61      -7.4292      2.00000
     62      -7.4188      2.00000
     63      -7.3525      2.00000
     64      -7.3364      2.00000
     65      -7.1527      2.00000
     66      -7.1366      2.00000
     67      -7.1296      2.00000
     68      -7.0485      2.00000
     69      -6.8058      2.00000
     70      -6.7696      2.00000
     71      -6.7385      2.00000
     72      -6.7286      2.00000
     73      -6.6528      2.00000
     74      -6.5497      2.00000
     75      -6.4858      2.00000
     76      -6.3975      2.00000
     77      -6.2649      2.00000
     78      -6.2050      2.00000
     79      -6.1093      2.00000
     80      -6.0828      2.00000
     81      -6.0538      2.00000
     82      -5.9083      2.00000
     83      -5.7581      2.00000
     84      -5.7164      2.00000
     85      -5.6818      2.00000
     86      -5.5979      2.00000
     87      -5.5758      2.00000
     88      -5.5558      2.00000
     89      -5.4960      2.00000
     90      -5.4491      2.00000
     91      -5.4185      2.00000
     92      -5.4030      2.00000
     93      -5.3020      2.00000
     94      -5.2337      2.00000
     95      -5.1436      2.00000
     96      -5.0659      2.00000
     97      -4.9867      2.00000
     98      -4.9594      2.00000
     99      -4.8249      2.00000
    100      -4.7704      2.00000
    101      -4.7553      2.00000
    102      -4.6340      2.00000
    103      -4.5861      2.00000
    104      -4.5703      2.00000
    105      -4.5190      2.00000
    106      -4.4829      2.00000
    107      -4.4404      2.00000
    108      -4.4201      2.00000
    109      -4.2617      2.00000
    110      -4.2441      2.00000
    111      -4.2049      2.00000
    112      -4.1361      2.00000
    113      -4.1000      2.00000
    114      -3.8971      2.00000
    115      -3.7740      2.00000
    116      -3.7685      2.00000
    117      -3.7472      2.00000
    118      -3.3498      2.00000
    119      -2.9818      2.00000
    120      -2.8439      2.00000
    121      -2.8106      2.00000
    122      -2.7214      2.00000
    123      -2.6724      2.00000
    124      -2.6626      2.00000
    125      -2.5890      2.00000
    126      -2.5049      2.00000
    127      -2.4771      2.00000
    128      -2.4444      2.00000
    129      -2.3618      2.00000
    130      -2.3137      2.00000
    131      -2.2930      2.00000
    132      -2.2889      2.00000
    133      -2.2010      2.00000
    134      -2.1680      2.00000
    135      -2.1076      2.00000
    136      -2.0876      2.00000
    137      -2.0761      2.00000
    138      -2.0554      2.00000
    139      -1.8704      2.00000
    140      -1.8648      2.00000
    141      -1.8270      2.00000
    142      -1.6545      2.00000
    143      -1.6421      2.00000
    144      -1.6310      2.00000
    145      -1.3530      2.00000
    146      -1.3074      2.00000
    147      -1.3063      2.00000
    148      -1.2435      2.00000
    149      -1.2413      2.00000
    150      -1.2139      2.00000
    151      -1.1650      2.00000
    152      -1.0575      2.00000
    153      -1.0274      2.00001
    154      -0.8160      2.06791
    155      -0.7466      1.87160
    156      -0.6968      1.23224
    157       3.5924      0.00000
    158       3.6314      0.00000
    159       3.6918      0.00000
    160       3.7636      0.00000
    161       3.7839      0.00000
    162       3.8890      0.00000
    163       4.0248      0.00000
    164       4.0736      0.00000
    165       4.1130      0.00000
    166       4.1264      0.00000
    167       4.2126      0.00000
    168       4.3924      0.00000
    169       4.6182      0.00000
    170       5.1032      0.00000
    171       5.7017      0.00000
    172       5.8614      0.00000
    173       6.0741      0.00000
    174       6.1376      0.00000
    175       6.3193      0.00000
    176       6.3971      0.00000
    177       6.5794      0.00000
    178       6.5955      0.00000
    179       6.7127      0.00000
    180       6.7665      0.00000
    181       6.8675      0.00000
    182       7.1119      0.00000
    183       7.1317      0.00000
    184       7.4124      0.00000
    185       7.4706      0.00000
    186       7.6086      0.00000
    187       7.7309      0.00000
    188       7.7431      0.00000
    189       7.8673      0.00000
    190       7.9212      0.00000
    191       8.0118      0.00000
    192       8.2315      0.00000
    193       8.2320      0.00000
    194       8.2649      0.00000
    195       8.3174      0.00000
    196       8.4377      0.00000
    197       8.5593      0.00000
    198       8.7080      0.00000
    199       8.7364      0.00000
    200       8.7649      0.00000
    201       8.9234      0.00000
    202       9.0865      0.00000
    203       9.2596      0.00000
    204       9.2759      0.00000
    205       9.2814      0.00000
    206       9.3798      0.00000
    207       9.4433      0.00000
    208       9.5963      0.00000
    209       9.7440      0.00000
    210       9.7467      0.00000
    211       9.7598      0.00000
    212       9.9039      0.00000
    213       9.9968      0.00000
    214      10.1739      0.00000
    215      10.1800      0.00000
    216      10.1938      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0442      2.00000
      2     -22.0055      2.00000
      3     -21.9837      2.00000
      4     -21.9610      2.00000
      5     -21.8605      2.00000
      6     -21.8544      2.00000
      7     -21.8371      2.00000
      8     -21.8311      2.00000
      9     -21.8090      2.00000
     10     -21.8020      2.00000
     11     -21.7841      2.00000
     12     -21.7729      2.00000
     13     -20.0384      2.00000
     14     -20.0344      2.00000
     15     -20.0329      2.00000
     16     -20.0293      2.00000
     17     -19.8038      2.00000
     18     -19.7603      2.00000
     19     -19.7131      2.00000
     20     -19.6911      2.00000
     21     -19.5780      2.00000
     22     -19.5603      2.00000
     23     -19.5504      2.00000
     24     -19.5423      2.00000
     25     -19.5151      2.00000
     26     -19.4879      2.00000
     27     -19.4732      2.00000
     28     -19.4707      2.00000
     29     -14.4675      2.00000
     30     -14.4658      2.00000
     31     -14.4634      2.00000
     32     -14.4604      2.00000
     33      -9.9210      2.00000
     34      -9.8911      2.00000
     35      -9.8386      2.00000
     36      -9.8099      2.00000
     37      -9.7194      2.00000
     38      -9.6567      2.00000
     39      -9.6429      2.00000
     40      -9.6181      2.00000
     41      -9.2396      2.00000
     42      -9.1810      2.00000
     43      -9.0567      2.00000
     44      -9.0248      2.00000
     45      -8.6120      2.00000
     46      -8.6023      2.00000
     47      -8.5874      2.00000
     48      -8.5776      2.00000
     49      -8.4781      2.00000
     50      -8.4166      2.00000
     51      -8.2992      2.00000
     52      -8.2588      2.00000
     53      -8.2433      2.00000
     54      -8.1900      2.00000
     55      -8.1103      2.00000
     56      -7.9645      2.00000
     57      -7.5910      2.00000
     58      -7.5271      2.00000
     59      -7.4521      2.00000
     60      -7.4187      2.00000
     61      -7.4168      2.00000
     62      -7.3910      2.00000
     63      -7.3864      2.00000
     64      -7.3551      2.00000
     65      -7.1425      2.00000
     66      -7.1297      2.00000
     67      -7.0802      2.00000
     68      -7.0572      2.00000
     69      -6.7844      2.00000
     70      -6.7301      2.00000
     71      -6.6841      2.00000
     72      -6.6361      2.00000
     73      -6.5888      2.00000
     74      -6.5628      2.00000
     75      -6.4217      2.00000
     76      -6.3951      2.00000
     77      -6.3039      2.00000
     78      -6.2460      2.00000
     79      -6.2113      2.00000
     80      -6.1387      2.00000
     81      -5.9831      2.00000
     82      -5.8489      2.00000
     83      -5.8430      2.00000
     84      -5.7274      2.00000
     85      -5.6908      2.00000
     86      -5.6158      2.00000
     87      -5.5825      2.00000
     88      -5.5572      2.00000
     89      -5.5088      2.00000
     90      -5.4922      2.00000
     91      -5.4299      2.00000
     92      -5.4177      2.00000
     93      -5.1954      2.00000
     94      -5.1611      2.00000
     95      -5.1486      2.00000
     96      -5.0748      2.00000
     97      -4.8653      2.00000
     98      -4.8111      2.00000
     99      -4.7861      2.00000
    100      -4.6906      2.00000
    101      -4.6800      2.00000
    102      -4.6277      2.00000
    103      -4.6247      2.00000
    104      -4.5694      2.00000
    105      -4.5663      2.00000
    106      -4.5123      2.00000
    107      -4.4956      2.00000
    108      -4.4385      2.00000
    109      -4.2521      2.00000
    110      -4.2295      2.00000
    111      -4.1601      2.00000
    112      -4.1448      2.00000
    113      -4.1043      2.00000
    114      -4.0462      2.00000
    115      -4.0247      2.00000
    116      -3.9792      2.00000
    117      -3.6305      2.00000
    118      -3.2885      2.00000
    119      -3.2712      2.00000
    120      -3.1068      2.00000
    121      -2.6447      2.00000
    122      -2.6425      2.00000
    123      -2.5923      2.00000
    124      -2.5399      2.00000
    125      -2.4782      2.00000
    126      -2.4324      2.00000
    127      -2.4006      2.00000
    128      -2.3958      2.00000
    129      -2.3094      2.00000
    130      -2.2701      2.00000
    131      -2.2409      2.00000
    132      -2.2005      2.00000
    133      -2.1942      2.00000
    134      -2.1641      2.00000
    135      -2.1437      2.00000
    136      -2.1198      2.00000
    137      -2.0761      2.00000
    138      -2.0138      2.00000
    139      -1.9754      2.00000
    140      -1.8610      2.00000
    141      -1.8554      2.00000
    142      -1.7266      2.00000
    143      -1.6664      2.00000
    144      -1.6599      2.00000
    145      -1.3643      2.00000
    146      -1.2947      2.00000
    147      -1.2856      2.00000
    148      -1.2706      2.00000
    149      -1.1897      2.00000
    150      -1.1793      2.00000
    151      -1.0916      2.00000
    152      -1.0401      2.00001
    153      -0.9925      2.00011
    154      -0.9056      2.00718
    155      -0.8507      2.03899
    156      -0.8216      2.06448
    157       3.6027      0.00000
    158       3.6737      0.00000
    159       3.7486      0.00000
    160       3.8156      0.00000
    161       3.8490      0.00000
    162       3.8717      0.00000
    163       3.9514      0.00000
    164       3.9865      0.00000
    165       4.0921      0.00000
    166       4.1534      0.00000
    167       4.2200      0.00000
    168       4.3341      0.00000
    169       4.8224      0.00000
    170       5.2864      0.00000
    171       5.2942      0.00000
    172       5.6490      0.00000
    173       6.0292      0.00000
    174       6.0916      0.00000
    175       6.2626      0.00000
    176       6.3015      0.00000
    177       6.5858      0.00000
    178       6.6020      0.00000
    179       6.7447      0.00000
    180       6.8537      0.00000
    181       6.9320      0.00000
    182       7.0511      0.00000
    183       7.1401      0.00000
    184       7.2960      0.00000
    185       7.4440      0.00000
    186       7.5848      0.00000
    187       7.6261      0.00000
    188       7.8726      0.00000
    189       7.9654      0.00000
    190       7.9951      0.00000
    191       8.1634      0.00000
    192       8.1976      0.00000
    193       8.3450      0.00000
    194       8.4216      0.00000
    195       8.4646      0.00000
    196       8.5288      0.00000
    197       8.6288      0.00000
    198       8.7019      0.00000
    199       8.7907      0.00000
    200       8.9025      0.00000
    201       9.0012      0.00000
    202       9.1249      0.00000
    203       9.1612      0.00000
    204       9.2236      0.00000
    205       9.2467      0.00000
    206       9.2969      0.00000
    207       9.3245      0.00000
    208       9.5391      0.00000
    209       9.6523      0.00000
    210       9.7179      0.00000
    211       9.9644      0.00000
    212      10.0219      0.00000
    213      10.0667      0.00000
    214      10.0995      0.00000
    215      10.1443      0.00000
    216      10.1585      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0396      2.00000
      2     -22.0123      2.00000
      3     -21.9335      2.00000
      4     -21.9313      2.00000
      5     -21.9042      2.00000
      6     -21.8952      2.00000
      7     -21.8309      2.00000
      8     -21.8245      2.00000
      9     -21.8078      2.00000
     10     -21.8035      2.00000
     11     -21.7916      2.00000
     12     -21.7752      2.00000
     13     -20.0364      2.00000
     14     -20.0330      2.00000
     15     -20.0321      2.00000
     16     -20.0286      2.00000
     17     -19.8133      2.00000
     18     -19.7786      2.00000
     19     -19.6554      2.00000
     20     -19.6468      2.00000
     21     -19.6371      2.00000
     22     -19.6322      2.00000
     23     -19.5349      2.00000
     24     -19.5317      2.00000
     25     -19.4985      2.00000
     26     -19.4775      2.00000
     27     -19.4726      2.00000
     28     -19.4697      2.00000
     29     -14.4673      2.00000
     30     -14.4659      2.00000
     31     -14.4633      2.00000
     32     -14.4604      2.00000
     33      -9.8452      2.00000
     34      -9.7946      2.00000
     35      -9.7740      2.00000
     36      -9.7061      2.00000
     37      -9.6743      2.00000
     38      -9.6383      2.00000
     39      -9.5737      2.00000
     40      -9.5268      2.00000
     41      -9.4221      2.00000
     42      -9.2925      2.00000
     43      -9.2445      2.00000
     44      -9.2037      2.00000
     45      -8.7066      2.00000
     46      -8.6959      2.00000
     47      -8.5776      2.00000
     48      -8.5745      2.00000
     49      -8.4453      2.00000
     50      -8.4287      2.00000
     51      -8.2634      2.00000
     52      -8.2575      2.00000
     53      -8.2117      2.00000
     54      -8.1835      2.00000
     55      -8.0536      2.00000
     56      -7.9375      2.00000
     57      -7.5539      2.00000
     58      -7.5177      2.00000
     59      -7.4880      2.00000
     60      -7.4614      2.00000
     61      -7.4232      2.00000
     62      -7.3795      2.00000
     63      -7.3592      2.00000
     64      -7.3423      2.00000
     65      -7.1018      2.00000
     66      -7.0997      2.00000
     67      -7.0726      2.00000
     68      -7.0374      2.00000
     69      -6.7316      2.00000
     70      -6.6747      2.00000
     71      -6.6710      2.00000
     72      -6.6222      2.00000
     73      -6.5955      2.00000
     74      -6.5833      2.00000
     75      -6.4894      2.00000
     76      -6.4851      2.00000
     77      -6.3037      2.00000
     78      -6.3006      2.00000
     79      -6.2239      2.00000
     80      -6.2167      2.00000
     81      -6.0021      2.00000
     82      -5.9208      2.00000
     83      -5.7783      2.00000
     84      -5.7517      2.00000
     85      -5.6543      2.00000
     86      -5.5928      2.00000
     87      -5.5799      2.00000
     88      -5.5475      2.00000
     89      -5.5117      2.00000
     90      -5.4609      2.00000
     91      -5.4126      2.00000
     92      -5.3735      2.00000
     93      -5.2123      2.00000
     94      -5.1965      2.00000
     95      -5.1003      2.00000
     96      -5.0973      2.00000
     97      -4.8522      2.00000
     98      -4.8312      2.00000
     99      -4.7713      2.00000
    100      -4.7243      2.00000
    101      -4.6771      2.00000
    102      -4.6635      2.00000
    103      -4.6128      2.00000
    104      -4.5631      2.00000
    105      -4.5483      2.00000
    106      -4.5132      2.00000
    107      -4.4857      2.00000
    108      -4.4499      2.00000
    109      -4.2637      2.00000
    110      -4.2416      2.00000
    111      -4.2069      2.00000
    112      -4.2037      2.00000
    113      -4.1607      2.00000
    114      -4.0614      2.00000
    115      -4.0590      2.00000
    116      -4.0032      2.00000
    117      -3.4909      2.00000
    118      -3.2127      2.00000
    119      -3.0637      2.00000
    120      -2.9915      2.00000
    121      -2.6187      2.00000
    122      -2.6126      2.00000
    123      -2.5438      2.00000
    124      -2.5339      2.00000
    125      -2.4468      2.00000
    126      -2.4231      2.00000
    127      -2.4098      2.00000
    128      -2.3033      2.00000
    129      -2.3016      2.00000
    130      -2.2640      2.00000
    131      -2.2488      2.00000
    132      -2.1935      2.00000
    133      -2.1834      2.00000
    134      -2.1640      2.00000
    135      -2.1169      2.00000
    136      -2.1050      2.00000
    137      -2.0178      2.00000
    138      -2.0169      2.00000
    139      -1.9476      2.00000
    140      -1.9213      2.00000
    141      -1.8356      2.00000
    142      -1.8181      2.00000
    143      -1.7751      2.00000
    144      -1.7224      2.00000
    145      -1.4773      2.00000
    146      -1.4486      2.00000
    147      -1.2757      2.00000
    148      -1.2675      2.00000
    149      -1.1790      2.00000
    150      -1.1451      2.00000
    151      -1.0639      2.00000
    152      -1.0275      2.00001
    153      -1.0070      2.00005
    154      -0.8855      2.01469
    155      -0.8639      2.02810
    156      -0.8228      2.06365
    157       3.5483      0.00000
    158       3.5729      0.00000
    159       3.7215      0.00000
    160       3.7618      0.00000
    161       3.8035      0.00000
    162       3.8601      0.00000
    163       3.9229      0.00000
    164       3.9592      0.00000
    165       4.1966      0.00000
    166       4.2080      0.00000
    167       4.2916      0.00000
    168       4.3677      0.00000
    169       4.9093      0.00000
    170       5.3487      0.00000
    171       5.5823      0.00000
    172       5.7685      0.00000
    173       6.0268      0.00000
    174       6.1426      0.00000
    175       6.1578      0.00000
    176       6.3174      0.00000
    177       6.3368      0.00000
    178       6.4078      0.00000
    179       6.5718      0.00000
    180       6.7108      0.00000
    181       6.9490      0.00000
    182       6.9763      0.00000
    183       7.1230      0.00000
    184       7.1970      0.00000
    185       7.6625      0.00000
    186       7.6812      0.00000
    187       7.8118      0.00000
    188       7.9208      0.00000
    189       7.9334      0.00000
    190       8.0563      0.00000
    191       8.0917      0.00000
    192       8.1276      0.00000
    193       8.2224      0.00000
    194       8.2400      0.00000
    195       8.3943      0.00000
    196       8.5071      0.00000
    197       8.5411      0.00000
    198       8.6672      0.00000
    199       8.8129      0.00000
    200       8.8988      0.00000
    201       8.9016      0.00000
    202       9.0836      0.00000
    203       9.1817      0.00000
    204       9.2037      0.00000
    205       9.2532      0.00000
    206       9.4704      0.00000
    207       9.5543      0.00000
    208       9.6836      0.00000
    209       9.7513      0.00000
    210       9.8043      0.00000
    211       9.8849      0.00000
    212       9.9218      0.00000
    213       9.9919      0.00000
    214      10.0896      0.00000
    215      10.1253      0.00000
    216      10.2167      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0177      2.00000
      2     -21.9941      2.00000
      3     -21.9669      2.00000
      4     -21.9529      2.00000
      5     -21.8820      2.00000
      6     -21.8778      2.00000
      7     -21.8430      2.00000
      8     -21.8379      2.00000
      9     -21.8135      2.00000
     10     -21.8044      2.00000
     11     -21.7878      2.00000
     12     -21.7766      2.00000
     13     -20.0353      2.00000
     14     -20.0335      2.00000
     15     -20.0320      2.00000
     16     -20.0285      2.00000
     17     -19.7786      2.00000
     18     -19.7497      2.00000
     19     -19.7000      2.00000
     20     -19.6828      2.00000
     21     -19.6027      2.00000
     22     -19.6007      2.00000
     23     -19.5478      2.00000
     24     -19.5449      2.00000
     25     -19.5063      2.00000
     26     -19.4994      2.00000
     27     -19.4672      2.00000
     28     -19.4645      2.00000
     29     -14.4663      2.00000
     30     -14.4652      2.00000
     31     -14.4640      2.00000
     32     -14.4608      2.00000
     33      -9.8355      2.00000
     34      -9.8054      2.00000
     35      -9.7557      2.00000
     36      -9.7155      2.00000
     37      -9.6378      2.00000
     38      -9.6268      2.00000
     39      -9.5855      2.00000
     40      -9.5594      2.00000
     41      -9.3846      2.00000
     42      -9.2986      2.00000
     43      -9.2661      2.00000
     44      -9.2206      2.00000
     45      -8.7179      2.00000
     46      -8.7047      2.00000
     47      -8.5846      2.00000
     48      -8.5751      2.00000
     49      -8.4113      2.00000
     50      -8.3597      2.00000
     51      -8.3015      2.00000
     52      -8.2764      2.00000
     53      -8.2101      2.00000
     54      -8.1349      2.00000
     55      -8.1126      2.00000
     56      -7.9862      2.00000
     57      -7.5388      2.00000
     58      -7.5191      2.00000
     59      -7.4920      2.00000
     60      -7.4694      2.00000
     61      -7.3988      2.00000
     62      -7.3757      2.00000
     63      -7.3632      2.00000
     64      -7.3448      2.00000
     65      -7.0977      2.00000
     66      -7.0897      2.00000
     67      -7.0765      2.00000
     68      -7.0472      2.00000
     69      -6.7529      2.00000
     70      -6.6883      2.00000
     71      -6.6783      2.00000
     72      -6.6447      2.00000
     73      -6.5743      2.00000
     74      -6.5547      2.00000
     75      -6.4758      2.00000
     76      -6.4294      2.00000
     77      -6.3174      2.00000
     78      -6.3092      2.00000
     79      -6.2448      2.00000
     80      -6.2019      2.00000
     81      -5.9888      2.00000
     82      -5.9268      2.00000
     83      -5.8108      2.00000
     84      -5.7791      2.00000
     85      -5.6417      2.00000
     86      -5.6086      2.00000
     87      -5.5745      2.00000
     88      -5.5402      2.00000
     89      -5.5032      2.00000
     90      -5.4857      2.00000
     91      -5.4171      2.00000
     92      -5.3664      2.00000
     93      -5.2246      2.00000
     94      -5.1637      2.00000
     95      -5.1191      2.00000
     96      -5.1047      2.00000
     97      -4.8886      2.00000
     98      -4.8302      2.00000
     99      -4.7775      2.00000
    100      -4.7389      2.00000
    101      -4.6971      2.00000
    102      -4.6701      2.00000
    103      -4.6252      2.00000
    104      -4.6134      2.00000
    105      -4.5852      2.00000
    106      -4.5145      2.00000
    107      -4.4636      2.00000
    108      -4.4267      2.00000
    109      -4.2674      2.00000
    110      -4.2503      2.00000
    111      -4.2417      2.00000
    112      -4.2175      2.00000
    113      -4.1151      2.00000
    114      -4.0413      2.00000
    115      -4.0126      2.00000
    116      -3.8826      2.00000
    117      -3.3342      2.00000
    118      -3.1306      2.00000
    119      -2.9351      2.00000
    120      -2.8803      2.00000
    121      -2.8043      2.00000
    122      -2.7643      2.00000
    123      -2.6231      2.00000
    124      -2.5359      2.00000
    125      -2.4789      2.00000
    126      -2.4234      2.00000
    127      -2.3657      2.00000
    128      -2.3321      2.00000
    129      -2.2987      2.00000
    130      -2.2737      2.00000
    131      -2.2429      2.00000
    132      -2.2123      2.00000
    133      -2.1740      2.00000
    134      -2.1133      2.00000
    135      -2.0786      2.00000
    136      -2.0491      2.00000
    137      -2.0133      2.00000
    138      -1.9904      2.00000
    139      -1.9611      2.00000
    140      -1.9304      2.00000
    141      -1.8619      2.00000
    142      -1.8007      2.00000
    143      -1.7550      2.00000
    144      -1.7389      2.00000
    145      -1.4831      2.00000
    146      -1.4491      2.00000
    147      -1.3482      2.00000
    148      -1.2877      2.00000
    149      -1.2336      2.00000
    150      -1.1686      2.00000
    151      -1.1339      2.00000
    152      -1.1057      2.00000
    153      -0.9551      2.00081
    154      -0.8922      2.01170
    155      -0.8300      2.05786
    156      -0.7753      2.03053
    157       3.5958      0.00000
    158       3.6405      0.00000
    159       3.7017      0.00000
    160       3.7629      0.00000
    161       3.8270      0.00000
    162       3.8752      0.00000
    163       3.9054      0.00000
    164       3.9479      0.00000
    165       4.1304      0.00000
    166       4.2163      0.00000
    167       4.2637      0.00000
    168       4.3310      0.00000
    169       5.0668      0.00000
    170       5.4342      0.00000
    171       5.5033      0.00000
    172       5.7124      0.00000
    173       5.8454      0.00000
    174       5.9910      0.00000
    175       6.0468      0.00000
    176       6.1641      0.00000
    177       6.3455      0.00000
    178       6.3958      0.00000
    179       6.4609      0.00000
    180       6.6031      0.00000
    181       7.0559      0.00000
    182       7.1073      0.00000
    183       7.2681      0.00000
    184       7.3408      0.00000
    185       7.6658      0.00000
    186       7.7629      0.00000
    187       7.8538      0.00000
    188       7.9506      0.00000
    189       8.0367      0.00000
    190       8.0697      0.00000
    191       8.1405      0.00000
    192       8.2207      0.00000
    193       8.3411      0.00000
    194       8.3689      0.00000
    195       8.4286      0.00000
    196       8.4794      0.00000
    197       8.6131      0.00000
    198       8.6652      0.00000
    199       8.8267      0.00000
    200       8.9430      0.00000
    201       9.0511      0.00000
    202       9.1140      0.00000
    203       9.1670      0.00000
    204       9.2741      0.00000
    205       9.3048      0.00000
    206       9.4123      0.00000
    207       9.5104      0.00000
    208       9.5721      0.00000
    209       9.6618      0.00000
    210       9.7469      0.00000
    211       9.8147      0.00000
    212       9.9011      0.00000
    213       9.9860      0.00000
    214      10.0343      0.00000
    215      10.1089      0.00000
    216      10.1509      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0442      2.00000
      2     -22.0055      2.00000
      3     -21.9837      2.00000
      4     -21.9609      2.00000
      5     -21.8598      2.00000
      6     -21.8552      2.00000
      7     -21.8375      2.00000
      8     -21.8303      2.00000
      9     -21.8089      2.00000
     10     -21.8025      2.00000
     11     -21.7838      2.00000
     12     -21.7730      2.00000
     13     -20.0386      2.00000
     14     -20.0344      2.00000
     15     -20.0328      2.00000
     16     -20.0294      2.00000
     17     -19.8038      2.00000
     18     -19.7603      2.00000
     19     -19.7132      2.00000
     20     -19.6910      2.00000
     21     -19.5780      2.00000
     22     -19.5603      2.00000
     23     -19.5504      2.00000
     24     -19.5423      2.00000
     25     -19.5151      2.00000
     26     -19.4879      2.00000
     27     -19.4732      2.00000
     28     -19.4706      2.00000
     29     -14.4675      2.00000
     30     -14.4658      2.00000
     31     -14.4634      2.00000
     32     -14.4604      2.00000
     33      -9.9210      2.00000
     34      -9.8912      2.00000
     35      -9.8385      2.00000
     36      -9.8099      2.00000
     37      -9.7195      2.00000
     38      -9.6567      2.00000
     39      -9.6430      2.00000
     40      -9.6180      2.00000
     41      -9.2396      2.00000
     42      -9.1813      2.00000
     43      -9.0564      2.00000
     44      -9.0249      2.00000
     45      -8.6118      2.00000
     46      -8.6025      2.00000
     47      -8.5879      2.00000
     48      -8.5774      2.00000
     49      -8.4776      2.00000
     50      -8.4173      2.00000
     51      -8.2998      2.00000
     52      -8.2579      2.00000
     53      -8.2420      2.00000
     54      -8.1907      2.00000
     55      -8.1107      2.00000
     56      -7.9646      2.00000
     57      -7.5910      2.00000
     58      -7.5275      2.00000
     59      -7.4518      2.00000
     60      -7.4186      2.00000
     61      -7.4173      2.00000
     62      -7.3913      2.00000
     63      -7.3859      2.00000
     64      -7.3548      2.00000
     65      -7.1429      2.00000
     66      -7.1295      2.00000
     67      -7.0800      2.00000
     68      -7.0575      2.00000
     69      -6.7841      2.00000
     70      -6.7304      2.00000
     71      -6.6839      2.00000
     72      -6.6366      2.00000
     73      -6.5887      2.00000
     74      -6.5626      2.00000
     75      -6.4220      2.00000
     76      -6.3940      2.00000
     77      -6.3055      2.00000
     78      -6.2454      2.00000
     79      -6.2117      2.00000
     80      -6.1383      2.00000
     81      -5.9828      2.00000
     82      -5.8492      2.00000
     83      -5.8427      2.00000
     84      -5.7273      2.00000
     85      -5.6905      2.00000
     86      -5.6162      2.00000
     87      -5.5828      2.00000
     88      -5.5573      2.00000
     89      -5.5090      2.00000
     90      -5.4917      2.00000
     91      -5.4295      2.00000
     92      -5.4180      2.00000
     93      -5.1949      2.00000
     94      -5.1615      2.00000
     95      -5.1487      2.00000
     96      -5.0746      2.00000
     97      -4.8650      2.00000
     98      -4.8117      2.00000
     99      -4.7862      2.00000
    100      -4.6907      2.00000
    101      -4.6801      2.00000
    102      -4.6273      2.00000
    103      -4.6247      2.00000
    104      -4.5690      2.00000
    105      -4.5662      2.00000
    106      -4.5128      2.00000
    107      -4.4957      2.00000
    108      -4.4383      2.00000
    109      -4.2515      2.00000
    110      -4.2301      2.00000
    111      -4.1607      2.00000
    112      -4.1444      2.00000
    113      -4.1041      2.00000
    114      -4.0457      2.00000
    115      -4.0249      2.00000
    116      -3.9794      2.00000
    117      -3.6305      2.00000
    118      -3.2885      2.00000
    119      -3.2714      2.00000
    120      -3.1066      2.00000
    121      -2.6450      2.00000
    122      -2.6418      2.00000
    123      -2.5920      2.00000
    124      -2.5405      2.00000
    125      -2.4789      2.00000
    126      -2.4325      2.00000
    127      -2.3999      2.00000
    128      -2.3954      2.00000
    129      -2.3101      2.00000
    130      -2.2701      2.00000
    131      -2.2408      2.00000
    132      -2.1997      2.00000
    133      -2.1938      2.00000
    134      -2.1645      2.00000
    135      -2.1445      2.00000
    136      -2.1195      2.00000
    137      -2.0765      2.00000
    138      -2.0132      2.00000
    139      -1.9757      2.00000
    140      -1.8604      2.00000
    141      -1.8559      2.00000
    142      -1.7274      2.00000
    143      -1.6659      2.00000
    144      -1.6597      2.00000
    145      -1.3642      2.00000
    146      -1.2946      2.00000
    147      -1.2853      2.00000
    148      -1.2719      2.00000
    149      -1.1884      2.00000
    150      -1.1797      2.00000
    151      -1.0920      2.00000
    152      -1.0402      2.00001
    153      -0.9923      2.00011
    154      -0.9053      2.00727
    155      -0.8508      2.03898
    156      -0.8218      2.06433
    157       3.6028      0.00000
    158       3.6737      0.00000
    159       3.7482      0.00000
    160       3.8158      0.00000
    161       3.8493      0.00000
    162       3.8716      0.00000
    163       3.9514      0.00000
    164       3.9865      0.00000
    165       4.0918      0.00000
    166       4.1534      0.00000
    167       4.2201      0.00000
    168       4.3341      0.00000
    169       4.8224      0.00000
    170       5.2860      0.00000
    171       5.2941      0.00000
    172       5.6499      0.00000
    173       6.0305      0.00000
    174       6.0917      0.00000
    175       6.2605      0.00000
    176       6.2994      0.00000
    177       6.5862      0.00000
    178       6.6035      0.00000
    179       6.7457      0.00000
    180       6.8539      0.00000
    181       6.9319      0.00000
    182       7.0512      0.00000
    183       7.1399      0.00000
    184       7.2959      0.00000
    185       7.4435      0.00000
    186       7.5847      0.00000
    187       7.6269      0.00000
    188       7.8728      0.00000
    189       7.9654      0.00000
    190       7.9946      0.00000
    191       8.1633      0.00000
    192       8.1974      0.00000
    193       8.3444      0.00000
    194       8.4217      0.00000
    195       8.4654      0.00000
    196       8.5284      0.00000
    197       8.6282      0.00000
    198       8.7022      0.00000
    199       8.7917      0.00000
    200       8.9025      0.00000
    201       9.0020      0.00000
    202       9.1229      0.00000
    203       9.1619      0.00000
    204       9.2234      0.00000
    205       9.2467      0.00000
    206       9.2982      0.00000
    207       9.3222      0.00000
    208       9.5396      0.00000
    209       9.6539      0.00000
    210       9.7182      0.00000
    211       9.9642      0.00000
    212      10.0216      0.00000
    213      10.0673      0.00000
    214      10.0989      0.00000
    215      10.1423      0.00000
    216      10.1586      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0178      2.00000
      2     -21.9944      2.00000
      3     -21.9663      2.00000
      4     -21.9530      2.00000
      5     -21.8828      2.00000
      6     -21.8762      2.00000
      7     -21.8467      2.00000
      8     -21.8358      2.00000
      9     -21.8133      2.00000
     10     -21.8037      2.00000
     11     -21.7874      2.00000
     12     -21.7774      2.00000
     13     -20.0354      2.00000
     14     -20.0331      2.00000
     15     -20.0321      2.00000
     16     -20.0286      2.00000
     17     -19.7783      2.00000
     18     -19.7498      2.00000
     19     -19.7002      2.00000
     20     -19.6833      2.00000
     21     -19.6021      2.00000
     22     -19.6008      2.00000
     23     -19.5473      2.00000
     24     -19.5451      2.00000
     25     -19.5053      2.00000
     26     -19.5007      2.00000
     27     -19.4692      2.00000
     28     -19.4626      2.00000
     29     -14.4663      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4608      2.00000
     33      -9.8353      2.00000
     34      -9.8055      2.00000
     35      -9.7556      2.00000
     36      -9.7155      2.00000
     37      -9.6383      2.00000
     38      -9.6268      2.00000
     39      -9.5853      2.00000
     40      -9.5593      2.00000
     41      -9.3847      2.00000
     42      -9.2987      2.00000
     43      -9.2662      2.00000
     44      -9.2203      2.00000
     45      -8.7161      2.00000
     46      -8.7065      2.00000
     47      -8.5834      2.00000
     48      -8.5764      2.00000
     49      -8.4111      2.00000
     50      -8.3597      2.00000
     51      -8.3024      2.00000
     52      -8.2762      2.00000
     53      -8.2105      2.00000
     54      -8.1348      2.00000
     55      -8.1123      2.00000
     56      -7.9867      2.00000
     57      -7.5374      2.00000
     58      -7.5194      2.00000
     59      -7.4925      2.00000
     60      -7.4691      2.00000
     61      -7.3987      2.00000
     62      -7.3761      2.00000
     63      -7.3634      2.00000
     64      -7.3445      2.00000
     65      -7.0976      2.00000
     66      -7.0912      2.00000
     67      -7.0752      2.00000
     68      -7.0474      2.00000
     69      -6.7517      2.00000
     70      -6.6889      2.00000
     71      -6.6778      2.00000
     72      -6.6433      2.00000
     73      -6.5746      2.00000
     74      -6.5549      2.00000
     75      -6.4760      2.00000
     76      -6.4291      2.00000
     77      -6.3224      2.00000
     78      -6.3093      2.00000
     79      -6.2447      2.00000
     80      -6.1985      2.00000
     81      -5.9885      2.00000
     82      -5.9270      2.00000
     83      -5.8113      2.00000
     84      -5.7785      2.00000
     85      -5.6417      2.00000
     86      -5.6089      2.00000
     87      -5.5745      2.00000
     88      -5.5404      2.00000
     89      -5.5042      2.00000
     90      -5.4848      2.00000
     91      -5.4176      2.00000
     92      -5.3660      2.00000
     93      -5.2239      2.00000
     94      -5.1644      2.00000
     95      -5.1192      2.00000
     96      -5.1044      2.00000
     97      -4.8884      2.00000
     98      -4.8301      2.00000
     99      -4.7764      2.00000
    100      -4.7398      2.00000
    101      -4.6969      2.00000
    102      -4.6692      2.00000
    103      -4.6266      2.00000
    104      -4.6130      2.00000
    105      -4.5845      2.00000
    106      -4.5151      2.00000
    107      -4.4635      2.00000
    108      -4.4273      2.00000
    109      -4.2683      2.00000
    110      -4.2493      2.00000
    111      -4.2414      2.00000
    112      -4.2172      2.00000
    113      -4.1161      2.00000
    114      -4.0415      2.00000
    115      -4.0121      2.00000
    116      -3.8835      2.00000
    117      -3.3344      2.00000
    118      -3.1309      2.00000
    119      -2.9365      2.00000
    120      -2.8818      2.00000
    121      -2.8029      2.00000
    122      -2.7620      2.00000
    123      -2.6219      2.00000
    124      -2.5359      2.00000
    125      -2.4788      2.00000
    126      -2.4233      2.00000
    127      -2.3664      2.00000
    128      -2.3340      2.00000
    129      -2.2979      2.00000
    130      -2.2729      2.00000
    131      -2.2432      2.00000
    132      -2.2120      2.00000
    133      -2.1742      2.00000
    134      -2.1129      2.00000
    135      -2.0778      2.00000
    136      -2.0485      2.00000
    137      -2.0126      2.00000
    138      -1.9918      2.00000
    139      -1.9614      2.00000
    140      -1.9283      2.00000
    141      -1.8620      2.00000
    142      -1.8013      2.00000
    143      -1.7558      2.00000
    144      -1.7395      2.00000
    145      -1.4840      2.00000
    146      -1.4485      2.00000
    147      -1.3480      2.00000
    148      -1.2878      2.00000
    149      -1.2343      2.00000
    150      -1.1691      2.00000
    151      -1.1339      2.00000
    152      -1.1049      2.00000
    153      -0.9563      2.00077
    154      -0.8914      2.01205
    155      -0.8309      2.05709
    156      -0.7740      2.02643
    157       3.5953      0.00000
    158       3.6412      0.00000
    159       3.7021      0.00000
    160       3.7627      0.00000
    161       3.8256      0.00000
    162       3.8768      0.00000
    163       3.9046      0.00000
    164       3.9481      0.00000
    165       4.1309      0.00000
    166       4.2153      0.00000
    167       4.2642      0.00000
    168       4.3312      0.00000
    169       5.0668      0.00000
    170       5.4345      0.00000
    171       5.5028      0.00000
    172       5.7129      0.00000
    173       5.8469      0.00000
    174       5.9879      0.00000
    175       6.0458      0.00000
    176       6.1664      0.00000
    177       6.3456      0.00000
    178       6.3969      0.00000
    179       6.4590      0.00000
    180       6.6039      0.00000
    181       7.0561      0.00000
    182       7.1064      0.00000
    183       7.2682      0.00000
    184       7.3411      0.00000
    185       7.6649      0.00000
    186       7.7638      0.00000
    187       7.8528      0.00000
    188       7.9522      0.00000
    189       8.0356      0.00000
    190       8.0686      0.00000
    191       8.1402      0.00000
    192       8.2213      0.00000
    193       8.3412      0.00000
    194       8.3697      0.00000
    195       8.4291      0.00000
    196       8.4790      0.00000
    197       8.6131      0.00000
    198       8.6653      0.00000
    199       8.8264      0.00000
    200       8.9438      0.00000
    201       9.0520      0.00000
    202       9.1139      0.00000
    203       9.1682      0.00000
    204       9.2753      0.00000
    205       9.3021      0.00000
    206       9.4119      0.00000
    207       9.5110      0.00000
    208       9.5733      0.00000
    209       9.6612      0.00000
    210       9.7457      0.00000
    211       9.8150      0.00000
    212       9.8991      0.00000
    213       9.9866      0.00000
    214      10.0359      0.00000
    215      10.1089      0.00000
    216      10.1513      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0397      2.00000
      2     -22.0122      2.00000
      3     -21.9335      2.00000
      4     -21.9313      2.00000
      5     -21.9039      2.00000
      6     -21.8953      2.00000
      7     -21.8311      2.00000
      8     -21.8247      2.00000
      9     -21.8098      2.00000
     10     -21.8013      2.00000
     11     -21.7907      2.00000
     12     -21.7760      2.00000
     13     -20.0363      2.00000
     14     -20.0330      2.00000
     15     -20.0322      2.00000
     16     -20.0285      2.00000
     17     -19.8133      2.00000
     18     -19.7785      2.00000
     19     -19.6556      2.00000
     20     -19.6466      2.00000
     21     -19.6372      2.00000
     22     -19.6321      2.00000
     23     -19.5353      2.00000
     24     -19.5310      2.00000
     25     -19.4989      2.00000
     26     -19.4774      2.00000
     27     -19.4726      2.00000
     28     -19.4696      2.00000
     29     -14.4673      2.00000
     30     -14.4659      2.00000
     31     -14.4633      2.00000
     32     -14.4604      2.00000
     33      -9.8452      2.00000
     34      -9.7948      2.00000
     35      -9.7740      2.00000
     36      -9.7059      2.00000
     37      -9.6744      2.00000
     38      -9.6377      2.00000
     39      -9.5737      2.00000
     40      -9.5269      2.00000
     41      -9.4228      2.00000
     42      -9.2920      2.00000
     43      -9.2448      2.00000
     44      -9.2036      2.00000
     45      -8.7068      2.00000
     46      -8.6960      2.00000
     47      -8.5778      2.00000
     48      -8.5736      2.00000
     49      -8.4450      2.00000
     50      -8.4287      2.00000
     51      -8.2640      2.00000
     52      -8.2579      2.00000
     53      -8.2107      2.00000
     54      -8.1837      2.00000
     55      -8.0535      2.00000
     56      -7.9379      2.00000
     57      -7.5536      2.00000
     58      -7.5180      2.00000
     59      -7.4886      2.00000
     60      -7.4613      2.00000
     61      -7.4230      2.00000
     62      -7.3791      2.00000
     63      -7.3589      2.00000
     64      -7.3425      2.00000
     65      -7.1017      2.00000
     66      -7.0996      2.00000
     67      -7.0728      2.00000
     68      -7.0373      2.00000
     69      -6.7318      2.00000
     70      -6.6754      2.00000
     71      -6.6701      2.00000
     72      -6.6215      2.00000
     73      -6.5955      2.00000
     74      -6.5834      2.00000
     75      -6.4887      2.00000
     76      -6.4870      2.00000
     77      -6.3039      2.00000
     78      -6.2995      2.00000
     79      -6.2244      2.00000
     80      -6.2165      2.00000
     81      -6.0023      2.00000
     82      -5.9205      2.00000
     83      -5.7789      2.00000
     84      -5.7514      2.00000
     85      -5.6538      2.00000
     86      -5.5929      2.00000
     87      -5.5799      2.00000
     88      -5.5477      2.00000
     89      -5.5116      2.00000
     90      -5.4619      2.00000
     91      -5.4117      2.00000
     92      -5.3734      2.00000
     93      -5.2122      2.00000
     94      -5.1965      2.00000
     95      -5.1003      2.00000
     96      -5.0974      2.00000
     97      -4.8528      2.00000
     98      -4.8306      2.00000
     99      -4.7719      2.00000
    100      -4.7234      2.00000
    101      -4.6769      2.00000
    102      -4.6632      2.00000
    103      -4.6141      2.00000
    104      -4.5618      2.00000
    105      -4.5486      2.00000
    106      -4.5134      2.00000
    107      -4.4862      2.00000
    108      -4.4499      2.00000
    109      -4.2624      2.00000
    110      -4.2422      2.00000
    111      -4.2079      2.00000
    112      -4.2029      2.00000
    113      -4.1611      2.00000
    114      -4.0615      2.00000
    115      -4.0591      2.00000
    116      -4.0031      2.00000
    117      -3.4908      2.00000
    118      -3.2125      2.00000
    119      -3.0636      2.00000
    120      -2.9916      2.00000
    121      -2.6185      2.00000
    122      -2.6132      2.00000
    123      -2.5435      2.00000
    124      -2.5344      2.00000
    125      -2.4466      2.00000
    126      -2.4225      2.00000
    127      -2.4095      2.00000
    128      -2.3032      2.00000
    129      -2.3021      2.00000
    130      -2.2634      2.00000
    131      -2.2498      2.00000
    132      -2.1925      2.00000
    133      -2.1839      2.00000
    134      -2.1656      2.00000
    135      -2.1163      2.00000
    136      -2.1053      2.00000
    137      -2.0173      2.00000
    138      -2.0163      2.00000
    139      -1.9465      2.00000
    140      -1.9215      2.00000
    141      -1.8366      2.00000
    142      -1.8182      2.00000
    143      -1.7750      2.00000
    144      -1.7224      2.00000
    145      -1.4777      2.00000
    146      -1.4481      2.00000
    147      -1.2756      2.00000
    148      -1.2674      2.00000
    149      -1.1791      2.00000
    150      -1.1446      2.00000
    151      -1.0640      2.00000
    152      -1.0282      2.00001
    153      -1.0070      2.00005
    154      -0.8855      2.01467
    155      -0.8637      2.02828
    156      -0.8227      2.06369
    157       3.5484      0.00000
    158       3.5728      0.00000
    159       3.7221      0.00000
    160       3.7612      0.00000
    161       3.8026      0.00000
    162       3.8610      0.00000
    163       3.9230      0.00000
    164       3.9589      0.00000
    165       4.1985      0.00000
    166       4.2075      0.00000
    167       4.2893      0.00000
    168       4.3687      0.00000
    169       4.9094      0.00000
    170       5.3484      0.00000
    171       5.5826      0.00000
    172       5.7687      0.00000
    173       6.0274      0.00000
    174       6.1429      0.00000
    175       6.1567      0.00000
    176       6.3175      0.00000
    177       6.3334      0.00000
    178       6.4105      0.00000
    179       6.5726      0.00000
    180       6.7104      0.00000
    181       6.9486      0.00000
    182       6.9760      0.00000
    183       7.1235      0.00000
    184       7.1976      0.00000
    185       7.6626      0.00000
    186       7.6809      0.00000
    187       7.8116      0.00000
    188       7.9208      0.00000
    189       7.9345      0.00000
    190       8.0561      0.00000
    191       8.0914      0.00000
    192       8.1273      0.00000
    193       8.2228      0.00000
    194       8.2396      0.00000
    195       8.3942      0.00000
    196       8.5063      0.00000
    197       8.5407      0.00000
    198       8.6669      0.00000
    199       8.8137      0.00000
    200       8.8994      0.00000
    201       8.9011      0.00000
    202       9.0840      0.00000
    203       9.1812      0.00000
    204       9.2043      0.00000
    205       9.2533      0.00000
    206       9.4710      0.00000
    207       9.5544      0.00000
    208       9.6823      0.00000
    209       9.7502      0.00000
    210       9.8057      0.00000
    211       9.8859      0.00000
    212       9.9221      0.00000
    213       9.9904      0.00000
    214      10.0897      0.00000
    215      10.1246      0.00000
    216      10.2163      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0178      2.00000
      2     -21.9944      2.00000
      3     -21.9663      2.00000
      4     -21.9530      2.00000
      5     -21.8815      2.00000
      6     -21.8779      2.00000
      7     -21.8436      2.00000
      8     -21.8390      2.00000
      9     -21.8147      2.00000
     10     -21.8018      2.00000
     11     -21.7861      2.00000
     12     -21.7787      2.00000
     13     -20.0352      2.00000
     14     -20.0332      2.00000
     15     -20.0324      2.00000
     16     -20.0285      2.00000
     17     -19.7783      2.00000
     18     -19.7498      2.00000
     19     -19.7003      2.00000
     20     -19.6833      2.00000
     21     -19.6022      2.00000
     22     -19.6008      2.00000
     23     -19.5473      2.00000
     24     -19.5451      2.00000
     25     -19.5054      2.00000
     26     -19.5006      2.00000
     27     -19.4692      2.00000
     28     -19.4625      2.00000
     29     -14.4664      2.00000
     30     -14.4652      2.00000
     31     -14.4640      2.00000
     32     -14.4608      2.00000
     33      -9.8353      2.00000
     34      -9.8056      2.00000
     35      -9.7558      2.00000
     36      -9.7153      2.00000
     37      -9.6383      2.00000
     38      -9.6262      2.00000
     39      -9.5853      2.00000
     40      -9.5595      2.00000
     41      -9.3854      2.00000
     42      -9.2989      2.00000
     43      -9.2658      2.00000
     44      -9.2200      2.00000
     45      -8.7165      2.00000
     46      -8.7065      2.00000
     47      -8.5829      2.00000
     48      -8.5764      2.00000
     49      -8.4117      2.00000
     50      -8.3582      2.00000
     51      -8.3024      2.00000
     52      -8.2769      2.00000
     53      -8.2112      2.00000
     54      -8.1338      2.00000
     55      -8.1128      2.00000
     56      -7.9868      2.00000
     57      -7.5374      2.00000
     58      -7.5194      2.00000
     59      -7.4924      2.00000
     60      -7.4692      2.00000
     61      -7.3988      2.00000
     62      -7.3759      2.00000
     63      -7.3628      2.00000
     64      -7.3451      2.00000
     65      -7.0972      2.00000
     66      -7.0909      2.00000
     67      -7.0758      2.00000
     68      -7.0473      2.00000
     69      -6.7523      2.00000
     70      -6.6888      2.00000
     71      -6.6761      2.00000
     72      -6.6447      2.00000
     73      -6.5745      2.00000
     74      -6.5550      2.00000
     75      -6.4750      2.00000
     76      -6.4301      2.00000
     77      -6.3224      2.00000
     78      -6.3090      2.00000
     79      -6.2431      2.00000
     80      -6.2003      2.00000
     81      -5.9887      2.00000
     82      -5.9267      2.00000
     83      -5.8116      2.00000
     84      -5.7785      2.00000
     85      -5.6412      2.00000
     86      -5.6088      2.00000
     87      -5.5745      2.00000
     88      -5.5399      2.00000
     89      -5.5042      2.00000
     90      -5.4859      2.00000
     91      -5.4175      2.00000
     92      -5.3655      2.00000
     93      -5.2240      2.00000
     94      -5.1641      2.00000
     95      -5.1194      2.00000
     96      -5.1049      2.00000
     97      -4.8882      2.00000
     98      -4.8305      2.00000
     99      -4.7762      2.00000
    100      -4.7389      2.00000
    101      -4.6967      2.00000
    102      -4.6700      2.00000
    103      -4.6268      2.00000
    104      -4.6136      2.00000
    105      -4.5839      2.00000
    106      -4.5150      2.00000
    107      -4.4637      2.00000
    108      -4.4275      2.00000
    109      -4.2667      2.00000
    110      -4.2489      2.00000
    111      -4.2429      2.00000
    112      -4.2172      2.00000
    113      -4.1162      2.00000
    114      -4.0419      2.00000
    115      -4.0119      2.00000
    116      -3.8833      2.00000
    117      -3.3343      2.00000
    118      -3.1309      2.00000
    119      -2.9362      2.00000
    120      -2.8816      2.00000
    121      -2.8030      2.00000
    122      -2.7625      2.00000
    123      -2.6223      2.00000
    124      -2.5355      2.00000
    125      -2.4784      2.00000
    126      -2.4232      2.00000
    127      -2.3671      2.00000
    128      -2.3342      2.00000
    129      -2.2975      2.00000
    130      -2.2724      2.00000
    131      -2.2429      2.00000
    132      -2.2122      2.00000
    133      -2.1748      2.00000
    134      -2.1128      2.00000
    135      -2.0783      2.00000
    136      -2.0483      2.00000
    137      -2.0134      2.00000
    138      -1.9912      2.00000
    139      -1.9609      2.00000
    140      -1.9282      2.00000
    141      -1.8622      2.00000
    142      -1.8013      2.00000
    143      -1.7552      2.00000
    144      -1.7403      2.00000
    145      -1.4830      2.00000
    146      -1.4490      2.00000
    147      -1.3486      2.00000
    148      -1.2885      2.00000
    149      -1.2337      2.00000
    150      -1.1684      2.00000
    151      -1.1343      2.00000
    152      -1.1050      2.00000
    153      -0.9561      2.00077
    154      -0.8916      2.01194
    155      -0.8310      2.05695
    156      -0.7737      2.02563
    157       3.5954      0.00000
    158       3.6412      0.00000
    159       3.7024      0.00000
    160       3.7622      0.00000
    161       3.8253      0.00000
    162       3.8760      0.00000
    163       3.9058      0.00000
    164       3.9485      0.00000
    165       4.1313      0.00000
    166       4.2153      0.00000
    167       4.2622      0.00000
    168       4.3324      0.00000
    169       5.0669      0.00000
    170       5.4354      0.00000
    171       5.5023      0.00000
    172       5.7119      0.00000
    173       5.8455      0.00000
    174       5.9906      0.00000
    175       6.0471      0.00000
    176       6.1650      0.00000
    177       6.3446      0.00000
    178       6.3952      0.00000
    179       6.4612      0.00000
    180       6.6036      0.00000
    181       7.0575      0.00000
    182       7.1059      0.00000
    183       7.2683      0.00000
    184       7.3402      0.00000
    185       7.6646      0.00000
    186       7.7639      0.00000
    187       7.8532      0.00000
    188       7.9515      0.00000
    189       8.0365      0.00000
    190       8.0685      0.00000
    191       8.1403      0.00000
    192       8.2214      0.00000
    193       8.3418      0.00000
    194       8.3696      0.00000
    195       8.4288      0.00000
    196       8.4790      0.00000
    197       8.6123      0.00000
    198       8.6656      0.00000
    199       8.8262      0.00000
    200       8.9441      0.00000
    201       9.0523      0.00000
    202       9.1131      0.00000
    203       9.1668      0.00000
    204       9.2760      0.00000
    205       9.3034      0.00000
    206       9.4124      0.00000
    207       9.5102      0.00000
    208       9.5718      0.00000
    209       9.6615      0.00000
    210       9.7458      0.00000
    211       9.8157      0.00000
    212       9.9028      0.00000
    213       9.9862      0.00000
    214      10.0328      0.00000
    215      10.1076      0.00000
    216      10.1510      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0178      2.00000
      2     -21.9940      2.00000
      3     -21.9671      2.00000
      4     -21.9528      2.00000
      5     -21.8828      2.00000
      6     -21.8763      2.00000
      7     -21.8454      2.00000
      8     -21.8364      2.00000
      9     -21.8142      2.00000
     10     -21.8033      2.00000
     11     -21.7875      2.00000
     12     -21.7772      2.00000
     13     -20.0353      2.00000
     14     -20.0333      2.00000
     15     -20.0322      2.00000
     16     -20.0285      2.00000
     17     -19.7787      2.00000
     18     -19.7496      2.00000
     19     -19.7002      2.00000
     20     -19.6827      2.00000
     21     -19.6024      2.00000
     22     -19.6010      2.00000
     23     -19.5474      2.00000
     24     -19.5452      2.00000
     25     -19.5065      2.00000
     26     -19.4992      2.00000
     27     -19.4672      2.00000
     28     -19.4645      2.00000
     29     -14.4663      2.00000
     30     -14.4652      2.00000
     31     -14.4640      2.00000
     32     -14.4608      2.00000
     33      -9.8354      2.00000
     34      -9.8057      2.00000
     35      -9.7556      2.00000
     36      -9.7154      2.00000
     37      -9.6381      2.00000
     38      -9.6264      2.00000
     39      -9.5853      2.00000
     40      -9.5593      2.00000
     41      -9.3853      2.00000
     42      -9.2990      2.00000
     43      -9.2657      2.00000
     44      -9.2204      2.00000
     45      -8.7181      2.00000
     46      -8.7049      2.00000
     47      -8.5847      2.00000
     48      -8.5746      2.00000
     49      -8.4109      2.00000
     50      -8.3602      2.00000
     51      -8.3018      2.00000
     52      -8.2768      2.00000
     53      -8.2085      2.00000
     54      -8.1351      2.00000
     55      -8.1133      2.00000
     56      -7.9863      2.00000
     57      -7.5389      2.00000
     58      -7.5195      2.00000
     59      -7.4928      2.00000
     60      -7.4681      2.00000
     61      -7.3991      2.00000
     62      -7.3751      2.00000
     63      -7.3636      2.00000
     64      -7.3446      2.00000
     65      -7.0978      2.00000
     66      -7.0904      2.00000
     67      -7.0761      2.00000
     68      -7.0471      2.00000
     69      -6.7529      2.00000
     70      -6.6884      2.00000
     71      -6.6776      2.00000
     72      -6.6453      2.00000
     73      -6.5742      2.00000
     74      -6.5546      2.00000
     75      -6.4754      2.00000
     76      -6.4297      2.00000
     77      -6.3225      2.00000
     78      -6.3046      2.00000
     79      -6.2444      2.00000
     80      -6.2022      2.00000
     81      -5.9889      2.00000
     82      -5.9265      2.00000
     83      -5.8117      2.00000
     84      -5.7788      2.00000
     85      -5.6406      2.00000
     86      -5.6090      2.00000
     87      -5.5742      2.00000
     88      -5.5401      2.00000
     89      -5.5044      2.00000
     90      -5.4856      2.00000
     91      -5.4173      2.00000
     92      -5.3661      2.00000
     93      -5.2235      2.00000
     94      -5.1641      2.00000
     95      -5.1195      2.00000
     96      -5.1048      2.00000
     97      -4.8887      2.00000
     98      -4.8306      2.00000
     99      -4.7765      2.00000
    100      -4.7381      2.00000
    101      -4.6978      2.00000
    102      -4.6702      2.00000
    103      -4.6254      2.00000
    104      -4.6142      2.00000
    105      -4.5847      2.00000
    106      -4.5147      2.00000
    107      -4.4636      2.00000
    108      -4.4266      2.00000
    109      -4.2667      2.00000
    110      -4.2494      2.00000
    111      -4.2417      2.00000
    112      -4.2188      2.00000
    113      -4.1158      2.00000
    114      -4.0415      2.00000
    115      -4.0122      2.00000
    116      -3.8824      2.00000
    117      -3.3343      2.00000
    118      -3.1304      2.00000
    119      -2.9349      2.00000
    120      -2.8806      2.00000
    121      -2.8046      2.00000
    122      -2.7640      2.00000
    123      -2.6225      2.00000
    124      -2.5367      2.00000
    125      -2.4780      2.00000
    126      -2.4238      2.00000
    127      -2.3659      2.00000
    128      -2.3339      2.00000
    129      -2.2971      2.00000
    130      -2.2739      2.00000
    131      -2.2436      2.00000
    132      -2.2112      2.00000
    133      -2.1749      2.00000
    134      -2.1123      2.00000
    135      -2.0784      2.00000
    136      -2.0501      2.00000
    137      -2.0132      2.00000
    138      -1.9908      2.00000
    139      -1.9613      2.00000
    140      -1.9288      2.00000
    141      -1.8620      2.00000
    142      -1.8008      2.00000
    143      -1.7553      2.00000
    144      -1.7389      2.00000
    145      -1.4835      2.00000
    146      -1.4486      2.00000
    147      -1.3480      2.00000
    148      -1.2887      2.00000
    149      -1.2331      2.00000
    150      -1.1690      2.00000
    151      -1.1336      2.00000
    152      -1.1055      2.00000
    153      -0.9556      2.00079
    154      -0.8914      2.01204
    155      -0.8303      2.05757
    156      -0.7753      2.03064
    157       3.5961      0.00000
    158       3.6405      0.00000
    159       3.7016      0.00000
    160       3.7623      0.00000
    161       3.8272      0.00000
    162       3.8752      0.00000
    163       3.9047      0.00000
    164       3.9489      0.00000
    165       4.1320      0.00000
    166       4.2152      0.00000
    167       4.2618      0.00000
    168       4.3325      0.00000
    169       5.0670      0.00000
    170       5.4345      0.00000
    171       5.5023      0.00000
    172       5.7119      0.00000
    173       5.8467      0.00000
    174       5.9910      0.00000
    175       6.0452      0.00000
    176       6.1666      0.00000
    177       6.3433      0.00000
    178       6.3959      0.00000
    179       6.4616      0.00000
    180       6.6027      0.00000
    181       7.0567      0.00000
    182       7.1069      0.00000
    183       7.2687      0.00000
    184       7.3404      0.00000
    185       7.6649      0.00000
    186       7.7640      0.00000
    187       7.8534      0.00000
    188       7.9512      0.00000
    189       8.0366      0.00000
    190       8.0699      0.00000
    191       8.1397      0.00000
    192       8.2211      0.00000
    193       8.3407      0.00000
    194       8.3691      0.00000
    195       8.4275      0.00000
    196       8.4788      0.00000
    197       8.6137      0.00000
    198       8.6648      0.00000
    199       8.8274      0.00000
    200       8.9432      0.00000
    201       9.0514      0.00000
    202       9.1145      0.00000
    203       9.1677      0.00000
    204       9.2750      0.00000
    205       9.3038      0.00000
    206       9.4119      0.00000
    207       9.5117      0.00000
    208       9.5713      0.00000
    209       9.6625      0.00000
    210       9.7463      0.00000
    211       9.8144      0.00000
    212       9.8987      0.00000
    213       9.9857      0.00000
    214      10.0328      0.00000
    215      10.1090      0.00000
    216      10.1536      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.965 -15.839   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.839  19.376  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.508  -0.017  -0.070  11.621   0.022   0.094
  0.037  -0.046  -0.017  -9.406  -0.029   0.022  11.484   0.040
  0.031  -0.039  -0.070  -0.029  -9.402   0.094   0.040  11.479
 -0.127   0.162  11.621   0.022   0.094 -14.092  -0.029  -0.126
 -0.046   0.059   0.022  11.484   0.040  -0.029 -13.910  -0.054
 -0.039   0.049   0.094   0.040  11.479  -0.126  -0.054 -13.901
 total augmentation occupancy for first ion, spin component:           1
  2.766   0.472  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.472   0.156  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.466   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.199   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.562   0.000   5.134
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.557   0.000   5.127
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.132
 18        1.570   3.562   0.000   5.131
 19        1.570   3.561   0.000   5.131
 20        1.570   3.561   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.875   1.708   0.000   2.583
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.391   9.915  10.685
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.944 131.267  39.663 249.874

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.55: real time    7.55
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3833.61583 -2966.72455 -3819.52799    -1.61957    -0.02326    -0.86639
  Hartree  3196.84632  3660.43419  3274.52000    -0.62298    -0.00566    -0.40422
  E(xc)   -1437.40858 -1435.01138 -1436.88592    -0.00220     0.00085    -0.00060
  Local   -3196.46393 -4497.95703 -3308.46022     2.08622     0.04193     1.17390
  n-local  -948.40777  -979.44196  -965.27417    -0.01272    -0.00484    -0.00882
  augment   313.68673   319.30053   317.85818     0.01301    -0.00143     0.00576
  Kinetic  5261.17304  5254.42643  5293.34549     0.24983    -0.01347     0.09924
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.00373     0.21997     0.76912     0.09160    -0.00588    -0.00114
  in kB       2.10451     0.46121     1.61261     0.19205    -0.01233    -0.00238
  external pressure =        1.39 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.997E+02 -.911E+02 -.114E+03   -.878E+02 0.131E+03 0.129E+03   -.118E+02 -.398E+02 -.145E+02   -.137E-02 -.662E-05 -.653E-03
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 -----------------------------------------------------------------------------------------------
   -.370E+00 0.726E-01 -.870E+02   -.210E-12 -.268E-12 -.246E-12   0.372E+00 -.712E-01 0.868E+02   -.185E-02 -.152E-02 -.116E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292         0.049641      0.022704     -0.005957
      5.85174      4.41008      7.77832         0.008335     -0.000741      0.003166
      7.23227      0.58482      2.05292        -0.003444     -0.002798      0.002981
      1.49040      7.06570      7.77832         0.008234      0.001040      0.002467
      1.17849      1.79657      2.03720        -0.107526     -0.109140     -0.003478
      7.54419      5.86146      7.76259         0.002148     -0.006144      0.002813
      5.53982      2.03619      2.03720         0.000922     -0.008850      0.002717
      3.18285      5.61433      7.76259         0.002178      0.006610      0.002076
      3.88750      5.58035      0.47905        -0.004911      0.004675     -0.002104
      4.83517      2.07017      6.20445         0.001446     -0.001506     -0.000850
      8.24884      5.89543      0.47905        -0.000671     -0.000937     -0.001289
      0.47384      1.75509      6.20445         0.001431      0.000547     -0.001763
      2.19921      7.04183      0.44383        -0.001968      0.007111      0.000138
      6.52346      0.60869      6.16923        -0.002823      0.000023     -0.000818
      6.56055      4.43396      0.44383         0.003315      0.000888     -0.000369
      2.16213      3.21657      6.16923        -0.002833     -0.000918     -0.000389
      4.95944      4.93485      3.06032         0.002684     -0.003309     -0.004172
      3.76324      2.71567      8.78572        -0.002184      0.004428     -0.006525
      0.59810      6.54093      3.06032         0.003277      0.009238     -0.011457
      8.12457      1.10959      8.78572        -0.001753     -0.004724     -0.004076
      4.40000      4.87738      5.22096        -0.000472     -0.005867      0.003038
      4.32268      2.77314     10.94636         0.000088      0.005882      0.001426
      0.03866      6.59841      5.22096         0.000754      0.007545     -0.000069
      8.68401      1.05212     10.94636         0.002218     -0.005171      0.006118
      2.37244      2.12406      1.73943         0.069098      0.060588     -0.018257
      6.35023      5.52646      7.46483        -0.014626      0.016122     -0.013875
      6.73378      1.70120      1.73943         0.012251      0.019588     -0.014284
      1.98889      5.94933      7.46483        -0.014471     -0.016451     -0.014138
      2.81168      6.04831      0.95156        -0.001505     -0.012341      0.015988
      5.91099      1.60222      6.67695         0.005060      0.007648      0.012784
      7.17302      5.42748      0.95156        -0.006209      0.006457      0.013358
      1.54966      2.22304      6.67695         0.005999     -0.006704      0.013004
      4.70718      4.30298      4.13649        -0.000415      0.014243      0.003672
      4.01549      3.34754      9.86189         0.000967     -0.015057      0.005396
      0.34584      7.17281      4.13649        -0.001747     -0.013822      0.009366
      8.37683      0.47772      9.86189         0.000346      0.013156      0.002756
      2.98832      1.39735      1.17067        -0.009725     -0.006275      0.006820
      5.73435      6.25318      6.89606         0.000956     -0.002213      0.001026
      7.34966      2.42791      1.17067        -0.000963     -0.002295      0.001249
      1.37301      5.22261      6.89606         0.001038      0.002109      0.000974
      2.37727      5.57205      1.85315         0.000553      0.000733     -0.000819
      6.34540      2.07847      7.57855        -0.000292     -0.001092     -0.000555
      6.73861      5.90374      1.85315         0.000249     -0.001275     -0.000505
      1.98406      1.74679      7.57855        -0.000286      0.001090     -0.000494
      4.76269      3.19589      4.11436        -0.000233      0.001229     -0.001382
      3.95998      4.45464      9.83976         0.000273     -0.000973     -0.001285
      0.40136      0.62937      4.11436        -0.000311     -0.000514     -0.000777
      8.32132      7.02115      9.83976         0.000208      0.000954     -0.001231
      0.71609      4.85159      3.46300        -0.000572     -0.001108      0.002559
      8.00658      2.79893      9.18840         0.000728     -0.002103      0.001345
      5.07743      6.62420      3.46300        -0.000750     -0.003180      0.001352
      3.64524      1.02633      9.18840         0.000718      0.002759      0.001242
      0.74117      3.15247      3.13074         0.000675      0.005936      0.000863
      7.98150      4.49805      8.85614         0.002783     -0.007564      0.007732
      5.10251      0.67279      3.13074        -0.002803     -0.007243      0.007927
      3.62016      6.97773      8.85614         0.002668      0.007237      0.007505
      1.38574      3.72703      4.60455        -0.003739      0.003892     -0.007759
      7.33694      3.92350     10.32994         0.002756     -0.002719     -0.006945
      5.74708      0.09823      4.60455        -0.002744     -0.002625     -0.006796
      2.97560      7.55229     10.32994         0.003013      0.002788     -0.007680
      7.95018      4.68042      4.99747         0.002933     -0.004698     -0.001093
      0.77249      2.97011     10.72287        -0.003613      0.004336     -0.001268
      3.58884      6.79537      4.99747         0.003650      0.003595     -0.001628
      5.13383      0.85515     10.72287        -0.003458     -0.003607     -0.001712
      8.13240      3.03149      5.17369        -0.000833      0.007318     -0.003935
      0.59027      4.61903     10.89909         0.000706     -0.007056     -0.003716
      3.77106      0.79377      5.17369        -0.000643     -0.006570     -0.003866
      4.95161      6.85675     10.89909         0.000737      0.006601     -0.003950
      0.63090      3.88174      3.88237         0.008744      0.002313      0.005827
      8.09177      3.76879      9.60776        -0.009130      0.005245     -0.001463
      4.99224      7.59405      3.88237         0.009164      0.005531     -0.001538
      3.73043      0.05648      9.60776        -0.009329     -0.005417     -0.000859
      8.04581      3.79255      4.47702        -0.011154     -0.003052      0.004086
      0.67686      3.85797     10.20242         0.010451      0.003996      0.003432
      3.68447      0.03271      4.47702        -0.010651      0.004332      0.003337
      5.03820      7.61781     10.20242         0.010410     -0.004098      0.003377
      4.72373      3.82033      1.26521        -0.005000     -0.001344      0.001961
      3.99894      3.83020      6.99060        -0.000713     -0.000591     -0.002259
      0.36239      0.00493      1.26521         0.001344      0.010796      0.003207
      8.36028      7.64559      6.99060        -0.000651      0.000810     -0.001700
 -----------------------------------------------------------------------------------
    total drift:                               -0.000267     -0.000065     -0.157137


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62153649 eV

  energy  without entropy=     -482.63871872  energy(sigma->0) =     -482.62726390

 d Force = 0.9681893E-03[-0.162E-02, 0.356E-02]  d Energy = 0.9905206E-03-0.223E-04
 d Force =-0.2287251E+00[-0.261E+00,-0.197E+00]  d Ewald  =-0.2287081E+00-0.170E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.03


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  11/ 66
  Displacement:        1/  2
  Total:              21/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.91: real time    0.91
     LOOP+:  cpu time   46.93: real time   47.42


----------------------------------------- Iteration   23(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.78: real time    4.78
       DOS:  cpu time    0.02: real time    0.02
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.90: real time    4.90

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.3938040E-03  (-0.9140522E-01)
 number of electron     312.0020640 magnetization 
 augmentation part       51.5860604 magnetization 

 Broyden mixing:
  rms(total) = 0.15522E-01    rms(broyden)= 0.15383E-01
  rms(prec ) = 0.17195E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.41765625
  -Hartree energ DENC   =    -10133.36895839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33626186
  PAW double counting   =     28143.26345578   -28904.39419533
  entropy T*S    EENTRO =         0.01724524
  eigenvalues    EBANDS =     -2544.44649425
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62114286 eV

  energy without entropy =     -482.63838810  energy(sigma->0) =     -482.62689128


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   2)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    5.44: real time    5.44
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.53: real time    5.63

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.3942925E-03  (-0.6916534E-03)
 number of electron     312.0020641 magnetization 
 augmentation part       51.5859843 magnetization 

 Broyden mixing:
  rms(total) = 0.85070E-02    rms(broyden)= 0.84977E-02
  rms(prec ) = 0.96444E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5956
  1.5956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.41765625
  -Hartree energ DENC   =    -10133.26900331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32922222
  PAW double counting   =     28142.18848472   -28903.33252741
  entropy T*S    EENTRO =         0.01729802
  eigenvalues    EBANDS =     -2544.52655362
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62153716 eV

  energy without entropy =     -482.63883518  energy(sigma->0) =     -482.62730317


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.64: real time    5.64
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.71: real time    5.73

 eigenvalue-minimisations  :  4824
 total energy-change (2. order) : 0.1007032E-03  (-0.3934995E-04)
 number of electron     312.0020641 magnetization 
 augmentation part       51.5861892 magnetization 

 Broyden mixing:
  rms(total) = 0.26525E-02    rms(broyden)= 0.26504E-02
  rms(prec ) = 0.29360E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5522
  1.0101  2.0943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.41765625
  -Hartree energ DENC   =    -10133.22606426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32530732
  PAW double counting   =     28141.13092300   -28902.28339869
  entropy T*S    EENTRO =         0.01730775
  eigenvalues    EBANDS =     -2544.55705381
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62143645 eV

  energy without entropy =     -482.63874421  energy(sigma->0) =     -482.62720570


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.50: real time    5.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.58: real time    5.58

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.4572394E-05  (-0.1032794E-04)
 number of electron     312.0020640 magnetization 
 augmentation part       51.5861620 magnetization 

 Broyden mixing:
  rms(total) = 0.12841E-02    rms(broyden)= 0.12837E-02
  rms(prec ) = 0.14481E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5601
  2.3153  1.1824  1.1824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.41765625
  -Hartree energ DENC   =    -10133.23962624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32584690
  PAW double counting   =     28140.74004312   -28901.89100684
  entropy T*S    EENTRO =         0.01729683
  eigenvalues    EBANDS =     -2544.54553703
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62144103 eV

  energy without entropy =     -482.63873786  energy(sigma->0) =     -482.62720664


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.64: real time    5.64
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.71: real time    5.73

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.7499457E-06  (-0.1134598E-05)
 number of electron     312.0020641 magnetization 
 augmentation part       51.5862470 magnetization 

 Broyden mixing:
  rms(total) = 0.44240E-03    rms(broyden)= 0.44197E-03
  rms(prec ) = 0.52121E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4767
  2.4100  0.9042  1.2964  1.2964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.41765625
  -Hartree energ DENC   =    -10133.24618408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32614173
  PAW double counting   =     28140.51434368   -28901.66318557
  entropy T*S    EENTRO =         0.01729424
  eigenvalues    EBANDS =     -2544.54139250
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62144028 eV

  energy without entropy =     -482.63873452  energy(sigma->0) =     -482.62720502


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   6)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    6.21: real time    6.22
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.26: real time    6.27

 eigenvalue-minimisations  :  5328
 total energy-change (2. order) : 0.1161516E-06  (-0.1194935E-06)
 number of electron     312.0020641 magnetization 
 augmentation part       51.5862470 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.41765625
  -Hartree energ DENC   =    -10133.25048791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32630056
  PAW double counting   =     28140.47928906   -28901.63026196
  entropy T*S    EENTRO =         0.01729372
  eigenvalues    EBANDS =     -2544.53511585
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62144016 eV

  energy without entropy =     -482.63873388  energy(sigma->0) =     -482.62720473


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8848
   2-  1s   -505.8695
   3-  1s   -505.8672
   4-  1s   -505.8692
   5-  1s   -506.0299
   6-  1s   -506.0270
   7-  1s   -506.0271
   8-  1s   -506.0271
   9-  1s   -506.0316
  10-  1s   -506.0323
  11-  1s   -506.0313
  12-  1s   -506.0323
  13-  1s   -506.1435
  14-  1s   -506.1470
  15-  1s   -506.1467
  16-  1s   -506.1477
  17-  1s   -505.9758
  18-  1s   -505.9743
  19-  1s   -505.9704
  20-  1s   -505.9729
  21-  1s   -505.9176
  22-  1s   -505.9169
  23-  1s   -505.9148
  24-  1s   -505.9138
  25-  1s   -267.2669
  26-  1s   -267.2574
  27-  1s   -267.2568
  28-  1s   -267.2574
  29-  1s   -267.3729
  30-  1s   -267.3743
  31-  1s   -267.3737
  32-  1s   -267.3745
  33-  1s   -267.2765
  34-  1s   -267.2755
  35-  1s   -267.2727
  36-  1s   -267.2736
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3214
  70-  1s   -378.3143
  71-  1s   -378.3143
  72-  1s   -378.3138
  73-  1s   -376.6164
  74-  1s   -376.6140
  75-  1s   -376.6135
  76-  1s   -376.6134
  77-  1s  -9518.5458  2s  -1151.9898  2p   -997.6401  3s   -123.5744  3p    -77.7717
     
  78-  1s  -9518.5440  2s  -1151.9880  2p   -997.6383  3s   -123.5724  3p    -77.7697
     
  79-  1s  -9518.5349  2s  -1151.9796  2p   -997.6298  3s   -123.5648  3p    -77.7622
     
  80-  1s  -9518.5430  2s  -1151.9871  2p   -997.6373  3s   -123.5715  3p    -77.7688
     

 E-fermi :  -0.6837     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0688      2.00000
      2     -22.0253      2.00000
      3     -21.9415      2.00000
      4     -21.9391      2.00000
      5     -21.8681      2.00000
      6     -21.8636      2.00000
      7     -21.8346      2.00000
      8     -21.8227      2.00000
      9     -21.8074      2.00000
     10     -21.7882      2.00000
     11     -21.7788      2.00000
     12     -21.7650      2.00000
     13     -20.0426      2.00000
     14     -20.0355      2.00000
     15     -20.0324      2.00000
     16     -20.0310      2.00000
     17     -19.8457      2.00000
     18     -19.7950      2.00000
     19     -19.6584      2.00000
     20     -19.6539      2.00000
     21     -19.5998      2.00000
     22     -19.5816      2.00000
     23     -19.5556      2.00000
     24     -19.5421      2.00000
     25     -19.5181      2.00000
     26     -19.4696      2.00000
     27     -19.4675      2.00000
     28     -19.4656      2.00000
     29     -14.4707      2.00000
     30     -14.4685      2.00000
     31     -14.4624      2.00000
     32     -14.4609      2.00000
     33      -9.9370      2.00000
     34      -9.8829      2.00000
     35      -9.8638      2.00000
     36      -9.8054      2.00000
     37      -9.7412      2.00000
     38      -9.6707      2.00000
     39      -9.5965      2.00000
     40      -9.5910      2.00000
     41      -9.2697      2.00000
     42      -9.1535      2.00000
     43      -9.1316      2.00000
     44      -9.0388      2.00000
     45      -8.5994      2.00000
     46      -8.5969      2.00000
     47      -8.5921      2.00000
     48      -8.5712      2.00000
     49      -8.5226      2.00000
     50      -8.5207      2.00000
     51      -8.2628      2.00000
     52      -8.2453      2.00000
     53      -8.2324      2.00000
     54      -8.2250      2.00000
     55      -7.8155      2.00000
     56      -7.6452      2.00000
     57      -7.6280      2.00000
     58      -7.6092      2.00000
     59      -7.5383      2.00000
     60      -7.4437      2.00000
     61      -7.4297      2.00000
     62      -7.4204      2.00000
     63      -7.3517      2.00000
     64      -7.3358      2.00000
     65      -7.1526      2.00000
     66      -7.1368      2.00000
     67      -7.1289      2.00000
     68      -7.0486      2.00000
     69      -6.8062      2.00000
     70      -6.7705      2.00000
     71      -6.7404      2.00000
     72      -6.7286      2.00000
     73      -6.6530      2.00000
     74      -6.5490      2.00000
     75      -6.4864      2.00000
     76      -6.3977      2.00000
     77      -6.2668      2.00000
     78      -6.2089      2.00000
     79      -6.1113      2.00000
     80      -6.0831      2.00000
     81      -6.0536      2.00000
     82      -5.9076      2.00000
     83      -5.7569      2.00000
     84      -5.7152      2.00000
     85      -5.6807      2.00000
     86      -5.5976      2.00000
     87      -5.5749      2.00000
     88      -5.5550      2.00000
     89      -5.4945      2.00000
     90      -5.4473      2.00000
     91      -5.4172      2.00000
     92      -5.4018      2.00000
     93      -5.3013      2.00000
     94      -5.2339      2.00000
     95      -5.1426      2.00000
     96      -5.0657      2.00000
     97      -4.9867      2.00000
     98      -4.9594      2.00000
     99      -4.8245      2.00000
    100      -4.7694      2.00000
    101      -4.7545      2.00000
    102      -4.6325      2.00000
    103      -4.5846      2.00000
    104      -4.5681      2.00000
    105      -4.5176      2.00000
    106      -4.4812      2.00000
    107      -4.4385      2.00000
    108      -4.4182      2.00000
    109      -4.2598      2.00000
    110      -4.2421      2.00000
    111      -4.2026      2.00000
    112      -4.1348      2.00000
    113      -4.0984      2.00000
    114      -3.8949      2.00000
    115      -3.7716      2.00000
    116      -3.7654      2.00000
    117      -3.7458      2.00000
    118      -3.3499      2.00000
    119      -2.9822      2.00000
    120      -2.8447      2.00000
    121      -2.8105      2.00000
    122      -2.7224      2.00000
    123      -2.6721      2.00000
    124      -2.6621      2.00000
    125      -2.5911      2.00000
    126      -2.5057      2.00000
    127      -2.4763      2.00000
    128      -2.4438      2.00000
    129      -2.3610      2.00000
    130      -2.3126      2.00000
    131      -2.2920      2.00000
    132      -2.2898      2.00000
    133      -2.2042      2.00000
    134      -2.1682      2.00000
    135      -2.1079      2.00000
    136      -2.0875      2.00000
    137      -2.0759      2.00000
    138      -2.0563      2.00000
    139      -1.8707      2.00000
    140      -1.8645      2.00000
    141      -1.8262      2.00000
    142      -1.6526      2.00000
    143      -1.6407      2.00000
    144      -1.6295      2.00000
    145      -1.3520      2.00000
    146      -1.3058      2.00000
    147      -1.3048      2.00000
    148      -1.2422      2.00000
    149      -1.2407      2.00000
    150      -1.2145      2.00000
    151      -1.1642      2.00000
    152      -1.0576      2.00000
    153      -1.0274      2.00001
    154      -0.8153      2.06865
    155      -0.7473      1.87060
    156      -0.6975      1.23187
    157       3.5927      0.00000
    158       3.6314      0.00000
    159       3.6911      0.00000
    160       3.7620      0.00000
    161       3.7810      0.00000
    162       3.8888      0.00000
    163       4.0241      0.00000
    164       4.0728      0.00000
    165       4.1125      0.00000
    166       4.1252      0.00000
    167       4.2107      0.00000
    168       4.3910      0.00000
    169       4.6204      0.00000
    170       5.1051      0.00000
    171       5.7013      0.00000
    172       5.8613      0.00000
    173       6.0740      0.00000
    174       6.1404      0.00000
    175       6.3196      0.00000
    176       6.3997      0.00000
    177       6.5800      0.00000
    178       6.5981      0.00000
    179       6.7163      0.00000
    180       6.7674      0.00000
    181       6.8688      0.00000
    182       7.1130      0.00000
    183       7.1321      0.00000
    184       7.4102      0.00000
    185       7.4680      0.00000
    186       7.6089      0.00000
    187       7.7283      0.00000
    188       7.7437      0.00000
    189       7.8676      0.00000
    190       7.9215      0.00000
    191       8.0121      0.00000
    192       8.2314      0.00000
    193       8.2322      0.00000
    194       8.2651      0.00000
    195       8.3173      0.00000
    196       8.4373      0.00000
    197       8.5583      0.00000
    198       8.7079      0.00000
    199       8.7348      0.00000
    200       8.7644      0.00000
    201       8.9248      0.00000
    202       9.0861      0.00000
    203       9.2599      0.00000
    204       9.2756      0.00000
    205       9.2795      0.00000
    206       9.3790      0.00000
    207       9.4439      0.00000
    208       9.5955      0.00000
    209       9.7449      0.00000
    210       9.7472      0.00000
    211       9.7593      0.00000
    212       9.9046      0.00000
    213       9.9975      0.00000
    214      10.1717      0.00000
    215      10.1799      0.00000
    216      10.1910      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0426      2.00000
      2     -22.0042      2.00000
      3     -21.9823      2.00000
      4     -21.9598      2.00000
      5     -21.8551      2.00000
      6     -21.8512      2.00000
      7     -21.8354      2.00000
      8     -21.8279      2.00000
      9     -21.8056      2.00000
     10     -21.7972      2.00000
     11     -21.7784      2.00000
     12     -21.7689      2.00000
     13     -20.0402      2.00000
     14     -20.0353      2.00000
     15     -20.0334      2.00000
     16     -20.0319      2.00000
     17     -19.8037      2.00000
     18     -19.7602      2.00000
     19     -19.7128      2.00000
     20     -19.6907      2.00000
     21     -19.5786      2.00000
     22     -19.5610      2.00000
     23     -19.5498      2.00000
     24     -19.5415      2.00000
     25     -19.5154      2.00000
     26     -19.4898      2.00000
     27     -19.4744      2.00000
     28     -19.4714      2.00000
     29     -14.4690      2.00000
     30     -14.4664      2.00000
     31     -14.4639      2.00000
     32     -14.4626      2.00000
     33      -9.9208      2.00000
     34      -9.8910      2.00000
     35      -9.8384      2.00000
     36      -9.8099      2.00000
     37      -9.7190      2.00000
     38      -9.6563      2.00000
     39      -9.6424      2.00000
     40      -9.6174      2.00000
     41      -9.2390      2.00000
     42      -9.1821      2.00000
     43      -9.0580      2.00000
     44      -9.0246      2.00000
     45      -8.6124      2.00000
     46      -8.6034      2.00000
     47      -8.5889      2.00000
     48      -8.5784      2.00000
     49      -8.4769      2.00000
     50      -8.4177      2.00000
     51      -8.3008      2.00000
     52      -8.2591      2.00000
     53      -8.2433      2.00000
     54      -8.1911      2.00000
     55      -8.1118      2.00000
     56      -7.9649      2.00000
     57      -7.5917      2.00000
     58      -7.5275      2.00000
     59      -7.4515      2.00000
     60      -7.4198      2.00000
     61      -7.4181      2.00000
     62      -7.3914      2.00000
     63      -7.3870      2.00000
     64      -7.3544      2.00000
     65      -7.1430      2.00000
     66      -7.1297      2.00000
     67      -7.0796      2.00000
     68      -7.0573      2.00000
     69      -6.7833      2.00000
     70      -6.7306      2.00000
     71      -6.6842      2.00000
     72      -6.6362      2.00000
     73      -6.5887      2.00000
     74      -6.5629      2.00000
     75      -6.4229      2.00000
     76      -6.3958      2.00000
     77      -6.3082      2.00000
     78      -6.2474      2.00000
     79      -6.2138      2.00000
     80      -6.1388      2.00000
     81      -5.9826      2.00000
     82      -5.8487      2.00000
     83      -5.8421      2.00000
     84      -5.7266      2.00000
     85      -5.6895      2.00000
     86      -5.6154      2.00000
     87      -5.5823      2.00000
     88      -5.5562      2.00000
     89      -5.5075      2.00000
     90      -5.4904      2.00000
     91      -5.4280      2.00000
     92      -5.4168      2.00000
     93      -5.1944      2.00000
     94      -5.1611      2.00000
     95      -5.1480      2.00000
     96      -5.0743      2.00000
     97      -4.8648      2.00000
     98      -4.8113      2.00000
     99      -4.7855      2.00000
    100      -4.6895      2.00000
    101      -4.6789      2.00000
    102      -4.6261      2.00000
    103      -4.6230      2.00000
    104      -4.5680      2.00000
    105      -4.5638      2.00000
    106      -4.5111      2.00000
    107      -4.4943      2.00000
    108      -4.4366      2.00000
    109      -4.2496      2.00000
    110      -4.2283      2.00000
    111      -4.1591      2.00000
    112      -4.1426      2.00000
    113      -4.1025      2.00000
    114      -4.0436      2.00000
    115      -4.0227      2.00000
    116      -3.9773      2.00000
    117      -3.6305      2.00000
    118      -3.2889      2.00000
    119      -3.2720      2.00000
    120      -3.1072      2.00000
    121      -2.6446      2.00000
    122      -2.6419      2.00000
    123      -2.5922      2.00000
    124      -2.5395      2.00000
    125      -2.4780      2.00000
    126      -2.4314      2.00000
    127      -2.3992      2.00000
    128      -2.3958      2.00000
    129      -2.3101      2.00000
    130      -2.2706      2.00000
    131      -2.2417      2.00000
    132      -2.2003      2.00000
    133      -2.1929      2.00000
    134      -2.1641      2.00000
    135      -2.1454      2.00000
    136      -2.1197      2.00000
    137      -2.0777      2.00000
    138      -2.0131      2.00000
    139      -1.9757      2.00000
    140      -1.8595      2.00000
    141      -1.8548      2.00000
    142      -1.7257      2.00000
    143      -1.6649      2.00000
    144      -1.6581      2.00000
    145      -1.3645      2.00000
    146      -1.2934      2.00000
    147      -1.2857      2.00000
    148      -1.2707      2.00000
    149      -1.1871      2.00000
    150      -1.1801      2.00000
    151      -1.0921      2.00000
    152      -1.0396      2.00001
    153      -0.9924      2.00011
    154      -0.9056      2.00741
    155      -0.8500      2.04038
    156      -0.8220      2.06477
    157       3.6023      0.00000
    158       3.6729      0.00000
    159       3.7483      0.00000
    160       3.8146      0.00000
    161       3.8469      0.00000
    162       3.8712      0.00000
    163       3.9504      0.00000
    164       3.9858      0.00000
    165       4.0913      0.00000
    166       4.1521      0.00000
    167       4.2190      0.00000
    168       4.3328      0.00000
    169       4.8241      0.00000
    170       5.2868      0.00000
    171       5.2954      0.00000
    172       5.6501      0.00000
    173       6.0307      0.00000
    174       6.0923      0.00000
    175       6.2617      0.00000
    176       6.3026      0.00000
    177       6.5864      0.00000
    178       6.6062      0.00000
    179       6.7472      0.00000
    180       6.8540      0.00000
    181       6.9328      0.00000
    182       7.0518      0.00000
    183       7.1390      0.00000
    184       7.2961      0.00000
    185       7.4420      0.00000
    186       7.5840      0.00000
    187       7.6263      0.00000
    188       7.8733      0.00000
    189       7.9651      0.00000
    190       7.9946      0.00000
    191       8.1630      0.00000
    192       8.1971      0.00000
    193       8.3437      0.00000
    194       8.4213      0.00000
    195       8.4656      0.00000
    196       8.5280      0.00000
    197       8.6287      0.00000
    198       8.7009      0.00000
    199       8.7924      0.00000
    200       8.9025      0.00000
    201       9.0018      0.00000
    202       9.1234      0.00000
    203       9.1626      0.00000
    204       9.2237      0.00000
    205       9.2472      0.00000
    206       9.2986      0.00000
    207       9.3226      0.00000
    208       9.5384      0.00000
    209       9.6538      0.00000
    210       9.7176      0.00000
    211       9.9634      0.00000
    212      10.0196      0.00000
    213      10.0679      0.00000
    214      10.0990      0.00000
    215      10.1416      0.00000
    216      10.1596      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0383      2.00000
      2     -22.0114      2.00000
      3     -21.9326      2.00000
      4     -21.9306      2.00000
      5     -21.8986      2.00000
      6     -21.8909      2.00000
      7     -21.8286      2.00000
      8     -21.8234      2.00000
      9     -21.8063      2.00000
     10     -21.7964      2.00000
     11     -21.7839      2.00000
     12     -21.7715      2.00000
     13     -20.0380      2.00000
     14     -20.0342      2.00000
     15     -20.0320      2.00000
     16     -20.0315      2.00000
     17     -19.8130      2.00000
     18     -19.7779      2.00000
     19     -19.6555      2.00000
     20     -19.6460      2.00000
     21     -19.6378      2.00000
     22     -19.6332      2.00000
     23     -19.5344      2.00000
     24     -19.5300      2.00000
     25     -19.4991      2.00000
     26     -19.4791      2.00000
     27     -19.4743      2.00000
     28     -19.4709      2.00000
     29     -14.4688      2.00000
     30     -14.4665      2.00000
     31     -14.4637      2.00000
     32     -14.4626      2.00000
     33      -9.8450      2.00000
     34      -9.7945      2.00000
     35      -9.7737      2.00000
     36      -9.7057      2.00000
     37      -9.6740      2.00000
     38      -9.6375      2.00000
     39      -9.5734      2.00000
     40      -9.5261      2.00000
     41      -9.4224      2.00000
     42      -9.2919      2.00000
     43      -9.2452      2.00000
     44      -9.2046      2.00000
     45      -8.7082      2.00000
     46      -8.6975      2.00000
     47      -8.5787      2.00000
     48      -8.5749      2.00000
     49      -8.4442      2.00000
     50      -8.4294      2.00000
     51      -8.2654      2.00000
     52      -8.2585      2.00000
     53      -8.2119      2.00000
     54      -8.1839      2.00000
     55      -8.0541      2.00000
     56      -7.9385      2.00000
     57      -7.5540      2.00000
     58      -7.5185      2.00000
     59      -7.4895      2.00000
     60      -7.4626      2.00000
     61      -7.4225      2.00000
     62      -7.3790      2.00000
     63      -7.3586      2.00000
     64      -7.3423      2.00000
     65      -7.1016      2.00000
     66      -7.0994      2.00000
     67      -7.0730      2.00000
     68      -7.0376      2.00000
     69      -6.7310      2.00000
     70      -6.6755      2.00000
     71      -6.6703      2.00000
     72      -6.6215      2.00000
     73      -6.5951      2.00000
     74      -6.5840      2.00000
     75      -6.4895      2.00000
     76      -6.4883      2.00000
     77      -6.3065      2.00000
     78      -6.3005      2.00000
     79      -6.2266      2.00000
     80      -6.2193      2.00000
     81      -6.0019      2.00000
     82      -5.9199      2.00000
     83      -5.7780      2.00000
     84      -5.7507      2.00000
     85      -5.6534      2.00000
     86      -5.5923      2.00000
     87      -5.5791      2.00000
     88      -5.5466      2.00000
     89      -5.5102      2.00000
     90      -5.4603      2.00000
     91      -5.4106      2.00000
     92      -5.3723      2.00000
     93      -5.2125      2.00000
     94      -5.1965      2.00000
     95      -5.0994      2.00000
     96      -5.0972      2.00000
     97      -4.8520      2.00000
     98      -4.8300      2.00000
     99      -4.7710      2.00000
    100      -4.7226      2.00000
    101      -4.6754      2.00000
    102      -4.6621      2.00000
    103      -4.6120      2.00000
    104      -4.5599      2.00000
    105      -4.5476      2.00000
    106      -4.5117      2.00000
    107      -4.4849      2.00000
    108      -4.4484      2.00000
    109      -4.2602      2.00000
    110      -4.2398      2.00000
    111      -4.2059      2.00000
    112      -4.2013      2.00000
    113      -4.1588      2.00000
    114      -4.0599      2.00000
    115      -4.0574      2.00000
    116      -4.0012      2.00000
    117      -3.4907      2.00000
    118      -3.2128      2.00000
    119      -3.0640      2.00000
    120      -2.9922      2.00000
    121      -2.6185      2.00000
    122      -2.6128      2.00000
    123      -2.5432      2.00000
    124      -2.5337      2.00000
    125      -2.4466      2.00000
    126      -2.4229      2.00000
    127      -2.4088      2.00000
    128      -2.3029      2.00000
    129      -2.3019      2.00000
    130      -2.2634      2.00000
    131      -2.2506      2.00000
    132      -2.1941      2.00000
    133      -2.1838      2.00000
    134      -2.1648      2.00000
    135      -2.1170      2.00000
    136      -2.1047      2.00000
    137      -2.0170      2.00000
    138      -2.0165      2.00000
    139      -1.9454      2.00000
    140      -1.9214      2.00000
    141      -1.8354      2.00000
    142      -1.8171      2.00000
    143      -1.7744      2.00000
    144      -1.7214      2.00000
    145      -1.4760      2.00000
    146      -1.4464      2.00000
    147      -1.2741      2.00000
    148      -1.2672      2.00000
    149      -1.1781      2.00000
    150      -1.1453      2.00000
    151      -1.0656      2.00000
    152      -1.0290      2.00001
    153      -1.0065      2.00005
    154      -0.8849      2.01539
    155      -0.8638      2.02878
    156      -0.8230      2.06409
    157       3.5486      0.00000
    158       3.5730      0.00000
    159       3.7210      0.00000
    160       3.7589      0.00000
    161       3.8004      0.00000
    162       3.8605      0.00000
    163       3.9232      0.00000
    164       3.9591      0.00000
    165       4.1971      0.00000
    166       4.2059      0.00000
    167       4.2874      0.00000
    168       4.3671      0.00000
    169       4.9118      0.00000
    170       5.3501      0.00000
    171       5.5845      0.00000
    172       5.7682      0.00000
    173       6.0305      0.00000
    174       6.1458      0.00000
    175       6.1571      0.00000
    176       6.3172      0.00000
    177       6.3356      0.00000
    178       6.4124      0.00000
    179       6.5742      0.00000
    180       6.7097      0.00000
    181       6.9486      0.00000
    182       6.9753      0.00000
    183       7.1231      0.00000
    184       7.1959      0.00000
    185       7.6626      0.00000
    186       7.6808      0.00000
    187       7.8112      0.00000
    188       7.9213      0.00000
    189       7.9337      0.00000
    190       8.0564      0.00000
    191       8.0912      0.00000
    192       8.1274      0.00000
    193       8.2227      0.00000
    194       8.2390      0.00000
    195       8.3933      0.00000
    196       8.5058      0.00000
    197       8.5410      0.00000
    198       8.6673      0.00000
    199       8.8128      0.00000
    200       8.8987      0.00000
    201       8.9005      0.00000
    202       9.0842      0.00000
    203       9.1807      0.00000
    204       9.2050      0.00000
    205       9.2537      0.00000
    206       9.4731      0.00000
    207       9.5547      0.00000
    208       9.6815      0.00000
    209       9.7502      0.00000
    210       9.8044      0.00000
    211       9.8837      0.00000
    212       9.9216      0.00000
    213       9.9896      0.00000
    214      10.0893      0.00000
    215      10.1236      0.00000
    216      10.2170      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0165      2.00000
      2     -21.9935      2.00000
      3     -21.9653      2.00000
      4     -21.9521      2.00000
      5     -21.8777      2.00000
      6     -21.8720      2.00000
      7     -21.8423      2.00000
      8     -21.8333      2.00000
      9     -21.8111      2.00000
     10     -21.7984      2.00000
     11     -21.7813      2.00000
     12     -21.7743      2.00000
     13     -20.0372      2.00000
     14     -20.0339      2.00000
     15     -20.0324      2.00000
     16     -20.0315      2.00000
     17     -19.7779      2.00000
     18     -19.7490      2.00000
     19     -19.6999      2.00000
     20     -19.6826      2.00000
     21     -19.6027      2.00000
     22     -19.6020      2.00000
     23     -19.5469      2.00000
     24     -19.5450      2.00000
     25     -19.5062      2.00000
     26     -19.5018      2.00000
     27     -19.4700      2.00000
     28     -19.4633      2.00000
     29     -14.4681      2.00000
     30     -14.4655      2.00000
     31     -14.4642      2.00000
     32     -14.4633      2.00000
     33      -9.8352      2.00000
     34      -9.8054      2.00000
     35      -9.7554      2.00000
     36      -9.7152      2.00000
     37      -9.6380      2.00000
     38      -9.6260      2.00000
     39      -9.5849      2.00000
     40      -9.5588      2.00000
     41      -9.3851      2.00000
     42      -9.2988      2.00000
     43      -9.2659      2.00000
     44      -9.2204      2.00000
     45      -8.7180      2.00000
     46      -8.7077      2.00000
     47      -8.5846      2.00000
     48      -8.5770      2.00000
     49      -8.4112      2.00000
     50      -8.3600      2.00000
     51      -8.3034      2.00000
     52      -8.2776      2.00000
     53      -8.2111      2.00000
     54      -8.1347      2.00000
     55      -8.1138      2.00000
     56      -7.9873      2.00000
     57      -7.5383      2.00000
     58      -7.5195      2.00000
     59      -7.4934      2.00000
     60      -7.4698      2.00000
     61      -7.3985      2.00000
     62      -7.3758      2.00000
     63      -7.3631      2.00000
     64      -7.3446      2.00000
     65      -7.0975      2.00000
     66      -7.0914      2.00000
     67      -7.0755      2.00000
     68      -7.0473      2.00000
     69      -6.7518      2.00000
     70      -6.6887      2.00000
     71      -6.6771      2.00000
     72      -6.6445      2.00000
     73      -6.5743      2.00000
     74      -6.5544      2.00000
     75      -6.4776      2.00000
     76      -6.4300      2.00000
     77      -6.3274      2.00000
     78      -6.3088      2.00000
     79      -6.2453      2.00000
     80      -6.2017      2.00000
     81      -5.9880      2.00000
     82      -5.9260      2.00000
     83      -5.8114      2.00000
     84      -5.7778      2.00000
     85      -5.6405      2.00000
     86      -5.6081      2.00000
     87      -5.5731      2.00000
     88      -5.5389      2.00000
     89      -5.5034      2.00000
     90      -5.4839      2.00000
     91      -5.4168      2.00000
     92      -5.3645      2.00000
     93      -5.2229      2.00000
     94      -5.1645      2.00000
     95      -5.1188      2.00000
     96      -5.1047      2.00000
     97      -4.8877      2.00000
     98      -4.8295      2.00000
     99      -4.7751      2.00000
    100      -4.7381      2.00000
    101      -4.6963      2.00000
    102      -4.6686      2.00000
    103      -4.6254      2.00000
    104      -4.6125      2.00000
    105      -4.5819      2.00000
    106      -4.5132      2.00000
    107      -4.4619      2.00000
    108      -4.4256      2.00000
    109      -4.2650      2.00000
    110      -4.2463      2.00000
    111      -4.2400      2.00000
    112      -4.2154      2.00000
    113      -4.1153      2.00000
    114      -4.0405      2.00000
    115      -4.0097      2.00000
    116      -3.8810      2.00000
    117      -3.3347      2.00000
    118      -3.1314      2.00000
    119      -2.9355      2.00000
    120      -2.8815      2.00000
    121      -2.8042      2.00000
    122      -2.7637      2.00000
    123      -2.6217      2.00000
    124      -2.5357      2.00000
    125      -2.4778      2.00000
    126      -2.4230      2.00000
    127      -2.3663      2.00000
    128      -2.3354      2.00000
    129      -2.2967      2.00000
    130      -2.2727      2.00000
    131      -2.2439      2.00000
    132      -2.2125      2.00000
    133      -2.1750      2.00000
    134      -2.1124      2.00000
    135      -2.0779      2.00000
    136      -2.0480      2.00000
    137      -2.0132      2.00000
    138      -1.9916      2.00000
    139      -1.9608      2.00000
    140      -1.9266      2.00000
    141      -1.8608      2.00000
    142      -1.8001      2.00000
    143      -1.7547      2.00000
    144      -1.7387      2.00000
    145      -1.4822      2.00000
    146      -1.4473      2.00000
    147      -1.3472      2.00000
    148      -1.2886      2.00000
    149      -1.2335      2.00000
    150      -1.1697      2.00000
    151      -1.1343      2.00000
    152      -1.1048      2.00000
    153      -0.9559      2.00081
    154      -0.8917      2.01224
    155      -0.8306      2.05800
    156      -0.7738      2.02328
    157       3.5952      0.00000
    158       3.6409      0.00000
    159       3.7018      0.00000
    160       3.7606      0.00000
    161       3.8245      0.00000
    162       3.8758      0.00000
    163       3.9045      0.00000
    164       3.9478      0.00000
    165       4.1307      0.00000
    166       4.2131      0.00000
    167       4.2608      0.00000
    168       4.3309      0.00000
    169       5.0689      0.00000
    170       5.4366      0.00000
    171       5.5033      0.00000
    172       5.7116      0.00000
    173       5.8489      0.00000
    174       5.9910      0.00000
    175       6.0467      0.00000
    176       6.1681      0.00000
    177       6.3455      0.00000
    178       6.3978      0.00000
    179       6.4613      0.00000
    180       6.6045      0.00000
    181       7.0561      0.00000
    182       7.1048      0.00000
    183       7.2681      0.00000
    184       7.3392      0.00000
    185       7.6638      0.00000
    186       7.7637      0.00000
    187       7.8527      0.00000
    188       7.9520      0.00000
    189       8.0366      0.00000
    190       8.0689      0.00000
    191       8.1402      0.00000
    192       8.2215      0.00000
    193       8.3415      0.00000
    194       8.3696      0.00000
    195       8.4287      0.00000
    196       8.4786      0.00000
    197       8.6129      0.00000
    198       8.6650      0.00000
    199       8.8267      0.00000
    200       8.9436      0.00000
    201       9.0521      0.00000
    202       9.1142      0.00000
    203       9.1686      0.00000
    204       9.2761      0.00000
    205       9.3029      0.00000
    206       9.4120      0.00000
    207       9.5105      0.00000
    208       9.5720      0.00000
    209       9.6616      0.00000
    210       9.7451      0.00000
    211       9.8146      0.00000
    212       9.8979      0.00000
    213       9.9868      0.00000
    214      10.0322      0.00000
    215      10.1082      0.00000
    216      10.1510      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0426      2.00000
      2     -22.0042      2.00000
      3     -21.9822      2.00000
      4     -21.9599      2.00000
      5     -21.8557      2.00000
      6     -21.8505      2.00000
      7     -21.8347      2.00000
      8     -21.8287      2.00000
      9     -21.8059      2.00000
     10     -21.7965      2.00000
     11     -21.7787      2.00000
     12     -21.7688      2.00000
     13     -20.0400      2.00000
     14     -20.0355      2.00000
     15     -20.0334      2.00000
     16     -20.0318      2.00000
     17     -19.8037      2.00000
     18     -19.7602      2.00000
     19     -19.7128      2.00000
     20     -19.6907      2.00000
     21     -19.5786      2.00000
     22     -19.5610      2.00000
     23     -19.5499      2.00000
     24     -19.5415      2.00000
     25     -19.5153      2.00000
     26     -19.4898      2.00000
     27     -19.4744      2.00000
     28     -19.4714      2.00000
     29     -14.4690      2.00000
     30     -14.4665      2.00000
     31     -14.4639      2.00000
     32     -14.4625      2.00000
     33      -9.9208      2.00000
     34      -9.8909      2.00000
     35      -9.8385      2.00000
     36      -9.8098      2.00000
     37      -9.7189      2.00000
     38      -9.6563      2.00000
     39      -9.6423      2.00000
     40      -9.6176      2.00000
     41      -9.2390      2.00000
     42      -9.1818      2.00000
     43      -9.0584      2.00000
     44      -9.0245      2.00000
     45      -8.6126      2.00000
     46      -8.6032      2.00000
     47      -8.5885      2.00000
     48      -8.5787      2.00000
     49      -8.4773      2.00000
     50      -8.4170      2.00000
     51      -8.3004      2.00000
     52      -8.2601      2.00000
     53      -8.2443      2.00000
     54      -8.1904      2.00000
     55      -8.1115      2.00000
     56      -7.9648      2.00000
     57      -7.5917      2.00000
     58      -7.5272      2.00000
     59      -7.4517      2.00000
     60      -7.4195      2.00000
     61      -7.4181      2.00000
     62      -7.3910      2.00000
     63      -7.3876      2.00000
     64      -7.3546      2.00000
     65      -7.1427      2.00000
     66      -7.1298      2.00000
     67      -7.0797      2.00000
     68      -7.0571      2.00000
     69      -6.7836      2.00000
     70      -6.7304      2.00000
     71      -6.6843      2.00000
     72      -6.6358      2.00000
     73      -6.5888      2.00000
     74      -6.5633      2.00000
     75      -6.4225      2.00000
     76      -6.3969      2.00000
     77      -6.3065      2.00000
     78      -6.2481      2.00000
     79      -6.2133      2.00000
     80      -6.1393      2.00000
     81      -5.9829      2.00000
     82      -5.8484      2.00000
     83      -5.8423      2.00000
     84      -5.7267      2.00000
     85      -5.6897      2.00000
     86      -5.6150      2.00000
     87      -5.5820      2.00000
     88      -5.5562      2.00000
     89      -5.5073      2.00000
     90      -5.4909      2.00000
     91      -5.4283      2.00000
     92      -5.4165      2.00000
     93      -5.1947      2.00000
     94      -5.1608      2.00000
     95      -5.1479      2.00000
     96      -5.0744      2.00000
     97      -4.8651      2.00000
     98      -4.8108      2.00000
     99      -4.7853      2.00000
    100      -4.6896      2.00000
    101      -4.6787      2.00000
    102      -4.6260      2.00000
    103      -4.6235      2.00000
    104      -4.5683      2.00000
    105      -4.5641      2.00000
    106      -4.5106      2.00000
    107      -4.4941      2.00000
    108      -4.4368      2.00000
    109      -4.2502      2.00000
    110      -4.2277      2.00000
    111      -4.1585      2.00000
    112      -4.1428      2.00000
    113      -4.1028      2.00000
    114      -4.0440      2.00000
    115      -4.0226      2.00000
    116      -3.9772      2.00000
    117      -3.6305      2.00000
    118      -3.2887      2.00000
    119      -3.2719      2.00000
    120      -3.1074      2.00000
    121      -2.6443      2.00000
    122      -2.6425      2.00000
    123      -2.5925      2.00000
    124      -2.5389      2.00000
    125      -2.4774      2.00000
    126      -2.4313      2.00000
    127      -2.3998      2.00000
    128      -2.3962      2.00000
    129      -2.3094      2.00000
    130      -2.2706      2.00000
    131      -2.2418      2.00000
    132      -2.2011      2.00000
    133      -2.1934      2.00000
    134      -2.1636      2.00000
    135      -2.1446      2.00000
    136      -2.1201      2.00000
    137      -2.0773      2.00000
    138      -2.0137      2.00000
    139      -1.9754      2.00000
    140      -1.8604      2.00000
    141      -1.8541      2.00000
    142      -1.7248      2.00000
    143      -1.6651      2.00000
    144      -1.6586      2.00000
    145      -1.3645      2.00000
    146      -1.2934      2.00000
    147      -1.2860      2.00000
    148      -1.2694      2.00000
    149      -1.1883      2.00000
    150      -1.1798      2.00000
    151      -1.0918      2.00000
    152      -1.0395      2.00001
    153      -0.9924      2.00011
    154      -0.9058      2.00733
    155      -0.8500      2.04038
    156      -0.8218      2.06489
    157       3.6022      0.00000
    158       3.6729      0.00000
    159       3.7487      0.00000
    160       3.8145      0.00000
    161       3.8465      0.00000
    162       3.8713      0.00000
    163       3.9504      0.00000
    164       3.9857      0.00000
    165       4.0916      0.00000
    166       4.1521      0.00000
    167       4.2189      0.00000
    168       4.3329      0.00000
    169       4.8241      0.00000
    170       5.2870      0.00000
    171       5.2957      0.00000
    172       5.6493      0.00000
    173       6.0295      0.00000
    174       6.0921      0.00000
    175       6.2633      0.00000
    176       6.3051      0.00000
    177       6.5863      0.00000
    178       6.6044      0.00000
    179       6.7462      0.00000
    180       6.8539      0.00000
    181       6.9329      0.00000
    182       7.0517      0.00000
    183       7.1392      0.00000
    184       7.2962      0.00000
    185       7.4425      0.00000
    186       7.5840      0.00000
    187       7.6256      0.00000
    188       7.8731      0.00000
    189       7.9652      0.00000
    190       7.9951      0.00000
    191       8.1632      0.00000
    192       8.1973      0.00000
    193       8.3443      0.00000
    194       8.4212      0.00000
    195       8.4649      0.00000
    196       8.5284      0.00000
    197       8.6292      0.00000
    198       8.7005      0.00000
    199       8.7915      0.00000
    200       8.9024      0.00000
    201       9.0011      0.00000
    202       9.1254      0.00000
    203       9.1619      0.00000
    204       9.2240      0.00000
    205       9.2472      0.00000
    206       9.2973      0.00000
    207       9.3249      0.00000
    208       9.5379      0.00000
    209       9.6523      0.00000
    210       9.7174      0.00000
    211       9.9636      0.00000
    212      10.0197      0.00000
    213      10.0674      0.00000
    214      10.0994      0.00000
    215      10.1435      0.00000
    216      10.1596      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0165      2.00000
      2     -21.9933      2.00000
      3     -21.9657      2.00000
      4     -21.9521      2.00000
      5     -21.8765      2.00000
      6     -21.8740      2.00000
      7     -21.8390      2.00000
      8     -21.8349      2.00000
      9     -21.8111      2.00000
     10     -21.7992      2.00000
     11     -21.7826      2.00000
     12     -21.7729      2.00000
     13     -20.0371      2.00000
     14     -20.0342      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.7782      2.00000
     18     -19.7490      2.00000
     19     -19.6997      2.00000
     20     -19.6822      2.00000
     21     -19.6035      2.00000
     22     -19.6016      2.00000
     23     -19.5474      2.00000
     24     -19.5448      2.00000
     25     -19.5071      2.00000
     26     -19.5006      2.00000
     27     -19.4684      2.00000
     28     -19.4649      2.00000
     29     -14.4681      2.00000
     30     -14.4654      2.00000
     31     -14.4643      2.00000
     32     -14.4633      2.00000
     33      -9.8353      2.00000
     34      -9.8054      2.00000
     35      -9.7555      2.00000
     36      -9.7152      2.00000
     37      -9.6376      2.00000
     38      -9.6260      2.00000
     39      -9.5852      2.00000
     40      -9.5588      2.00000
     41      -9.3851      2.00000
     42      -9.2988      2.00000
     43      -9.2658      2.00000
     44      -9.2207      2.00000
     45      -8.7194      2.00000
     46      -8.7063      2.00000
     47      -8.5854      2.00000
     48      -8.5762      2.00000
     49      -8.4114      2.00000
     50      -8.3598      2.00000
     51      -8.3026      2.00000
     52      -8.2779      2.00000
     53      -8.2108      2.00000
     54      -8.1347      2.00000
     55      -8.1141      2.00000
     56      -7.9869      2.00000
     57      -7.5396      2.00000
     58      -7.5192      2.00000
     59      -7.4930      2.00000
     60      -7.4701      2.00000
     61      -7.3987      2.00000
     62      -7.3753      2.00000
     63      -7.3630      2.00000
     64      -7.3449      2.00000
     65      -7.0976      2.00000
     66      -7.0904      2.00000
     67      -7.0764      2.00000
     68      -7.0472      2.00000
     69      -6.7530      2.00000
     70      -6.6881      2.00000
     71      -6.6775      2.00000
     72      -6.6460      2.00000
     73      -6.5741      2.00000
     74      -6.5543      2.00000
     75      -6.4774      2.00000
     76      -6.4301      2.00000
     77      -6.3224      2.00000
     78      -6.3087      2.00000
     79      -6.2456      2.00000
     80      -6.2048      2.00000
     81      -5.9883      2.00000
     82      -5.9259      2.00000
     83      -5.8107      2.00000
     84      -5.7786      2.00000
     85      -5.6404      2.00000
     86      -5.6079      2.00000
     87      -5.5731      2.00000
     88      -5.5386      2.00000
     89      -5.5024      2.00000
     90      -5.4849      2.00000
     91      -5.4164      2.00000
     92      -5.3649      2.00000
     93      -5.2236      2.00000
     94      -5.1639      2.00000
     95      -5.1187      2.00000
     96      -5.1047      2.00000
     97      -4.8878      2.00000
     98      -4.8297      2.00000
     99      -4.7761      2.00000
    100      -4.7370      2.00000
    101      -4.6966      2.00000
    102      -4.6695      2.00000
    103      -4.6241      2.00000
    104      -4.6129      2.00000
    105      -4.5827      2.00000
    106      -4.5126      2.00000
    107      -4.4621      2.00000
    108      -4.4249      2.00000
    109      -4.2643      2.00000
    110      -4.2472      2.00000
    111      -4.2400      2.00000
    112      -4.2160      2.00000
    113      -4.1142      2.00000
    114      -4.0404      2.00000
    115      -4.0104      2.00000
    116      -3.8801      2.00000
    117      -3.3345      2.00000
    118      -3.1311      2.00000
    119      -2.9341      2.00000
    120      -2.8799      2.00000
    121      -2.8057      2.00000
    122      -2.7660      2.00000
    123      -2.6228      2.00000
    124      -2.5357      2.00000
    125      -2.4778      2.00000
    126      -2.4230      2.00000
    127      -2.3657      2.00000
    128      -2.3336      2.00000
    129      -2.2974      2.00000
    130      -2.2734      2.00000
    131      -2.2436      2.00000
    132      -2.2126      2.00000
    133      -2.1749      2.00000
    134      -2.1129      2.00000
    135      -2.0787      2.00000
    136      -2.0487      2.00000
    137      -2.0139      2.00000
    138      -1.9900      2.00000
    139      -1.9606      2.00000
    140      -1.9288      2.00000
    141      -1.8608      2.00000
    142      -1.7995      2.00000
    143      -1.7540      2.00000
    144      -1.7380      2.00000
    145      -1.4811      2.00000
    146      -1.4480      2.00000
    147      -1.3473      2.00000
    148      -1.2887      2.00000
    149      -1.2328      2.00000
    150      -1.1690      2.00000
    151      -1.1342      2.00000
    152      -1.1054      2.00000
    153      -0.9553      2.00084
    154      -0.8923      2.01201
    155      -0.8298      2.05870
    156      -0.7750      2.02722
    157       3.5958      0.00000
    158       3.6401      0.00000
    159       3.7011      0.00000
    160       3.7609      0.00000
    161       3.8260      0.00000
    162       3.8742      0.00000
    163       3.9052      0.00000
    164       3.9476      0.00000
    165       4.1303      0.00000
    166       4.2142      0.00000
    167       4.2602      0.00000
    168       4.3308      0.00000
    169       5.0689      0.00000
    170       5.4363      0.00000
    171       5.5037      0.00000
    172       5.7111      0.00000
    173       5.8475      0.00000
    174       5.9938      0.00000
    175       6.0478      0.00000
    176       6.1658      0.00000
    177       6.3454      0.00000
    178       6.3966      0.00000
    179       6.4633      0.00000
    180       6.6037      0.00000
    181       7.0560      0.00000
    182       7.1057      0.00000
    183       7.2679      0.00000
    184       7.3389      0.00000
    185       7.6646      0.00000
    186       7.7629      0.00000
    187       7.8537      0.00000
    188       7.9504      0.00000
    189       8.0377      0.00000
    190       8.0699      0.00000
    191       8.1405      0.00000
    192       8.2209      0.00000
    193       8.3414      0.00000
    194       8.3689      0.00000
    195       8.4281      0.00000
    196       8.4790      0.00000
    197       8.6128      0.00000
    198       8.6650      0.00000
    199       8.8270      0.00000
    200       8.9430      0.00000
    201       9.0510      0.00000
    202       9.1143      0.00000
    203       9.1674      0.00000
    204       9.2750      0.00000
    205       9.3055      0.00000
    206       9.4126      0.00000
    207       9.5099      0.00000
    208       9.5708      0.00000
    209       9.6622      0.00000
    210       9.7464      0.00000
    211       9.8143      0.00000
    212       9.9000      0.00000
    213       9.9861      0.00000
    214      10.0306      0.00000
    215      10.1082      0.00000
    216      10.1507      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0383      2.00000
      2     -22.0114      2.00000
      3     -21.9325      2.00000
      4     -21.9306      2.00000
      5     -21.8988      2.00000
      6     -21.8909      2.00000
      7     -21.8289      2.00000
      8     -21.8229      2.00000
      9     -21.8049      2.00000
     10     -21.7972      2.00000
     11     -21.7859      2.00000
     12     -21.7703      2.00000
     13     -20.0381      2.00000
     14     -20.0338      2.00000
     15     -20.0323      2.00000
     16     -20.0315      2.00000
     17     -19.8129      2.00000
     18     -19.7779      2.00000
     19     -19.6554      2.00000
     20     -19.6461      2.00000
     21     -19.6378      2.00000
     22     -19.6332      2.00000
     23     -19.5340      2.00000
     24     -19.5305      2.00000
     25     -19.4987      2.00000
     26     -19.4791      2.00000
     27     -19.4742      2.00000
     28     -19.4710      2.00000
     29     -14.4688      2.00000
     30     -14.4665      2.00000
     31     -14.4637      2.00000
     32     -14.4626      2.00000
     33      -9.8450      2.00000
     34      -9.7944      2.00000
     35      -9.7737      2.00000
     36      -9.7058      2.00000
     37      -9.6739      2.00000
     38      -9.6382      2.00000
     39      -9.5735      2.00000
     40      -9.5260      2.00000
     41      -9.4216      2.00000
     42      -9.2925      2.00000
     43      -9.2450      2.00000
     44      -9.2047      2.00000
     45      -8.7078      2.00000
     46      -8.6974      2.00000
     47      -8.5788      2.00000
     48      -8.5755      2.00000
     49      -8.4445      2.00000
     50      -8.4294      2.00000
     51      -8.2645      2.00000
     52      -8.2585      2.00000
     53      -8.2128      2.00000
     54      -8.1837      2.00000
     55      -8.0542      2.00000
     56      -7.9380      2.00000
     57      -7.5543      2.00000
     58      -7.5183      2.00000
     59      -7.4890      2.00000
     60      -7.4627      2.00000
     61      -7.4226      2.00000
     62      -7.3793      2.00000
     63      -7.3590      2.00000
     64      -7.3420      2.00000
     65      -7.1017      2.00000
     66      -7.0994      2.00000
     67      -7.0728      2.00000
     68      -7.0377      2.00000
     69      -6.7308      2.00000
     70      -6.6748      2.00000
     71      -6.6712      2.00000
     72      -6.6222      2.00000
     73      -6.5950      2.00000
     74      -6.5840      2.00000
     75      -6.4894      2.00000
     76      -6.4870      2.00000
     77      -6.3070      2.00000
     78      -6.3009      2.00000
     79      -6.2260      2.00000
     80      -6.2197      2.00000
     81      -6.0017      2.00000
     82      -5.9201      2.00000
     83      -5.7774      2.00000
     84      -5.7510      2.00000
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     88      -5.5464      2.00000
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     90      -5.4594      2.00000
     91      -5.4115      2.00000
     92      -5.3724      2.00000
     93      -5.2126      2.00000
     94      -5.1965      2.00000
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     96      -5.0972      2.00000
     97      -4.8515      2.00000
     98      -4.8306      2.00000
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    114      -4.0601      2.00000
    115      -4.0569      2.00000
    116      -4.0013      2.00000
    117      -3.4908      2.00000
    118      -3.2130      2.00000
    119      -3.0642      2.00000
    120      -2.9921      2.00000
    121      -2.6185      2.00000
    122      -2.6124      2.00000
    123      -2.5435      2.00000
    124      -2.5332      2.00000
    125      -2.4468      2.00000
    126      -2.4235      2.00000
    127      -2.4091      2.00000
    128      -2.3025      2.00000
    129      -2.3018      2.00000
    130      -2.2640      2.00000
    131      -2.2496      2.00000
    132      -2.1951      2.00000
    133      -2.1833      2.00000
    134      -2.1633      2.00000
    135      -2.1174      2.00000
    136      -2.1046      2.00000
    137      -2.0177      2.00000
    138      -2.0168      2.00000
    139      -1.9465      2.00000
    140      -1.9212      2.00000
    141      -1.8344      2.00000
    142      -1.8169      2.00000
    143      -1.7745      2.00000
    144      -1.7214      2.00000
    145      -1.4756      2.00000
    146      -1.4469      2.00000
    147      -1.2742      2.00000
    148      -1.2672      2.00000
    149      -1.1780      2.00000
    150      -1.1459      2.00000
    151      -1.0655      2.00000
    152      -1.0284      2.00001
    153      -1.0064      2.00005
    154      -0.8849      2.01538
    155      -0.8641      2.02859
    156      -0.8230      2.06407
    157       3.5485      0.00000
    158       3.5732      0.00000
    159       3.7204      0.00000
    160       3.7595      0.00000
    161       3.8012      0.00000
    162       3.8596      0.00000
    163       3.9231      0.00000
    164       3.9593      0.00000
    165       4.1949      0.00000
    166       4.2067      0.00000
    167       4.2897      0.00000
    168       4.3660      0.00000
    169       4.9117      0.00000
    170       5.3504      0.00000
    171       5.5842      0.00000
    172       5.7680      0.00000
    173       6.0299      0.00000
    174       6.1453      0.00000
    175       6.1583      0.00000
    176       6.3170      0.00000
    177       6.3390      0.00000
    178       6.4097      0.00000
    179       6.5734      0.00000
    180       6.7102      0.00000
    181       6.9490      0.00000
    182       6.9756      0.00000
    183       7.1225      0.00000
    184       7.1953      0.00000
    185       7.6626      0.00000
    186       7.6810      0.00000
    187       7.8113      0.00000
    188       7.9214      0.00000
    189       7.9325      0.00000
    190       8.0565      0.00000
    191       8.0915      0.00000
    192       8.1276      0.00000
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    194       8.2393      0.00000
    195       8.3934      0.00000
    196       8.5066      0.00000
    197       8.5414      0.00000
    198       8.6676      0.00000
    199       8.8120      0.00000
    200       8.8978      0.00000
    201       8.9013      0.00000
    202       9.0839      0.00000
    203       9.1812      0.00000
    204       9.2044      0.00000
    205       9.2536      0.00000
    206       9.4726      0.00000
    207       9.5546      0.00000
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    210       9.8030      0.00000
    211       9.8827      0.00000
    212       9.9213      0.00000
    213       9.9911      0.00000
    214      10.0892      0.00000
    215      10.1242      0.00000
    216      10.2175      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0165      2.00000
      2     -21.9933      2.00000
      3     -21.9657      2.00000
      4     -21.9521      2.00000
      5     -21.8779      2.00000
      6     -21.8723      2.00000
      7     -21.8422      2.00000
      8     -21.8318      2.00000
      9     -21.8095      2.00000
     10     -21.8006      2.00000
     11     -21.7843      2.00000
     12     -21.7716      2.00000
     13     -20.0373      2.00000
     14     -20.0337      2.00000
     15     -20.0324      2.00000
     16     -20.0316      2.00000
     17     -19.7781      2.00000
     18     -19.7491      2.00000
     19     -19.6996      2.00000
     20     -19.6822      2.00000
     21     -19.6035      2.00000
     22     -19.6016      2.00000
     23     -19.5476      2.00000
     24     -19.5447      2.00000
     25     -19.5070      2.00000
     26     -19.5007      2.00000
     27     -19.4683      2.00000
     28     -19.4650      2.00000
     29     -14.4681      2.00000
     30     -14.4654      2.00000
     31     -14.4642      2.00000
     32     -14.4633      2.00000
     33      -9.8353      2.00000
     34      -9.8053      2.00000
     35      -9.7553      2.00000
     36      -9.7152      2.00000
     37      -9.6375      2.00000
     38      -9.6266      2.00000
     39      -9.5853      2.00000
     40      -9.5587      2.00000
     41      -9.3843      2.00000
     42      -9.2986      2.00000
     43      -9.2663      2.00000
     44      -9.2209      2.00000
     45      -8.7190      2.00000
     46      -8.7063      2.00000
     47      -8.5859      2.00000
     48      -8.5761      2.00000
     49      -8.4107      2.00000
     50      -8.3614      2.00000
     51      -8.3026      2.00000
     52      -8.2772      2.00000
     53      -8.2103      2.00000
     54      -8.1356      2.00000
     55      -8.1135      2.00000
     56      -7.9868      2.00000
     57      -7.5396      2.00000
     58      -7.5192      2.00000
     59      -7.4931      2.00000
     60      -7.4701      2.00000
     61      -7.3986      2.00000
     62      -7.3755      2.00000
     63      -7.3634      2.00000
     64      -7.3444      2.00000
     65      -7.0979      2.00000
     66      -7.0905      2.00000
     67      -7.0760      2.00000
     68      -7.0473      2.00000
     69      -6.7524      2.00000
     70      -6.6881      2.00000
     71      -6.6793      2.00000
     72      -6.6445      2.00000
     73      -6.5742      2.00000
     74      -6.5543      2.00000
     75      -6.4783      2.00000
     76      -6.4291      2.00000
     77      -6.3224      2.00000
     78      -6.3091      2.00000
     79      -6.2472      2.00000
     80      -6.2030      2.00000
     81      -5.9882      2.00000
     82      -5.9262      2.00000
     83      -5.8104      2.00000
     84      -5.7786      2.00000
     85      -5.6409      2.00000
     86      -5.6080      2.00000
     87      -5.5731      2.00000
     88      -5.5390      2.00000
     89      -5.5026      2.00000
     90      -5.4836      2.00000
     91      -5.4165      2.00000
     92      -5.3654      2.00000
     93      -5.2235      2.00000
     94      -5.1642      2.00000
     95      -5.1185      2.00000
     96      -5.1044      2.00000
     97      -4.8880      2.00000
     98      -4.8293      2.00000
     99      -4.7764      2.00000
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    103      -4.6239      2.00000
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    110      -4.2479      2.00000
    111      -4.2387      2.00000
    112      -4.2159      2.00000
    113      -4.1140      2.00000
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    115      -4.0106      2.00000
    116      -3.8803      2.00000
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    150      -1.1698      2.00000
    151      -1.1338      2.00000
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    153      -0.9554      2.00083
    154      -0.8920      2.01211
    155      -0.8297      2.05880
    156      -0.7752      2.02794
    157       3.5957      0.00000
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    159       3.7009      0.00000
    160       3.7615      0.00000
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    170       5.4354      0.00000
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    183       7.2678      0.00000
    184       7.3398      0.00000
    185       7.6650      0.00000
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    187       7.8534      0.00000
    188       7.9511      0.00000
    189       8.0368      0.00000
    190       8.0700      0.00000
    191       8.1404      0.00000
    192       8.2207      0.00000
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    194       8.3689      0.00000
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    196       8.4790      0.00000
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    200       8.9426      0.00000
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    202       9.1151      0.00000
    203       9.1689      0.00000
    204       9.2743      0.00000
    205       9.3042      0.00000
    206       9.4120      0.00000
    207       9.5107      0.00000
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    209       9.6619      0.00000
    210       9.7463      0.00000
    211       9.8135      0.00000
    212       9.8963      0.00000
    213       9.9866      0.00000
    214      10.0337      0.00000
    215      10.1095      0.00000
    216      10.1508      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0165      2.00000
      2     -21.9936      2.00000
      3     -21.9651      2.00000
      4     -21.9522      2.00000
      5     -21.8764      2.00000
      6     -21.8740      2.00000
      7     -21.8409      2.00000
      8     -21.8339      2.00000
      9     -21.8103      2.00000
     10     -21.7993      2.00000
     11     -21.7822      2.00000
     12     -21.7734      2.00000
     13     -20.0372      2.00000
     14     -20.0337      2.00000
     15     -20.0325      2.00000
     16     -20.0315      2.00000
     17     -19.7778      2.00000
     18     -19.7491      2.00000
     19     -19.6998      2.00000
     20     -19.6827      2.00000
     21     -19.6029      2.00000
     22     -19.6017      2.00000
     23     -19.5473      2.00000
     24     -19.5446      2.00000
     25     -19.5061      2.00000
     26     -19.5020      2.00000
     27     -19.4700      2.00000
     28     -19.4633      2.00000
     29     -14.4681      2.00000
     30     -14.4654      2.00000
     31     -14.4642      2.00000
     32     -14.4633      2.00000
     33      -9.8352      2.00000
     34      -9.8052      2.00000
     35      -9.7555      2.00000
     36      -9.7152      2.00000
     37      -9.6377      2.00000
     38      -9.6263      2.00000
     39      -9.5852      2.00000
     40      -9.5590      2.00000
     41      -9.3844      2.00000
     42      -9.2985      2.00000
     43      -9.2665      2.00000
     44      -9.2205      2.00000
     45      -8.7178      2.00000
     46      -8.7075      2.00000
     47      -8.5845      2.00000
     48      -8.5775      2.00000
     49      -8.4116      2.00000
     50      -8.3596      2.00000
     51      -8.3031      2.00000
     52      -8.2773      2.00000
     53      -8.2126      2.00000
     54      -8.1346      2.00000
     55      -8.1131      2.00000
     56      -7.9872      2.00000
     57      -7.5382      2.00000
     58      -7.5191      2.00000
     59      -7.4926      2.00000
     60      -7.4711      2.00000
     61      -7.3982      2.00000
     62      -7.3763      2.00000
     63      -7.3629      2.00000
     64      -7.3447      2.00000
     65      -7.0976      2.00000
     66      -7.0909      2.00000
     67      -7.0758      2.00000
     68      -7.0474      2.00000
     69      -6.7517      2.00000
     70      -6.6887      2.00000
     71      -6.6778      2.00000
     72      -6.6440      2.00000
     73      -6.5744      2.00000
     74      -6.5545      2.00000
     75      -6.4780      2.00000
     76      -6.4296      2.00000
     77      -6.3224      2.00000
     78      -6.3134      2.00000
     79      -6.2456      2.00000
     80      -6.2014      2.00000
     81      -5.9880      2.00000
     82      -5.9263      2.00000
     83      -5.8105      2.00000
     84      -5.7781      2.00000
     85      -5.6416      2.00000
     86      -5.6078      2.00000
     87      -5.5734      2.00000
     88      -5.5390      2.00000
     89      -5.5023      2.00000
     90      -5.4839      2.00000
     91      -5.4167      2.00000
     92      -5.3648      2.00000
     93      -5.2239      2.00000
     94      -5.1641      2.00000
     95      -5.1184      2.00000
     96      -5.1046      2.00000
     97      -4.8876      2.00000
     98      -4.8292      2.00000
     99      -4.7760      2.00000
    100      -4.7389      2.00000
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    102      -4.6685      2.00000
    103      -4.6253      2.00000
    104      -4.6116      2.00000
    105      -4.5824      2.00000
    106      -4.5131      2.00000
    107      -4.4619      2.00000
    108      -4.4257      2.00000
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    110      -4.2476      2.00000
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    116      -3.8812      2.00000
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    140      -1.9282      2.00000
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    153      -0.9557      2.00082
    154      -0.8925      2.01192
    155      -0.8302      2.05832
    156      -0.7738      2.02318
    157       3.5950      0.00000
    158       3.6409      0.00000
    159       3.7019      0.00000
    160       3.7612      0.00000
    161       3.8242      0.00000
    162       3.8759      0.00000
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    164       3.9468      0.00000
    165       4.1291      0.00000
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    170       5.4362      0.00000
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    175       6.0483      0.00000
    176       6.1657      0.00000
    177       6.3477      0.00000
    178       6.3977      0.00000
    179       6.4606      0.00000
    180       6.6049      0.00000
    181       7.0554      0.00000
    182       7.1052      0.00000
    183       7.2675      0.00000
    184       7.3396      0.00000
    185       7.6647      0.00000
    186       7.7626      0.00000
    187       7.8531      0.00000
    188       7.9514      0.00000
    189       8.0367      0.00000
    190       8.0686      0.00000
    191       8.1410      0.00000
    192       8.2211      0.00000
    193       8.3418      0.00000
    194       8.3694      0.00000
    195       8.4299      0.00000
    196       8.4792      0.00000
    197       8.6124      0.00000
    198       8.6655      0.00000
    199       8.8259      0.00000
    200       8.9434      0.00000
    201       9.0518      0.00000
    202       9.1137      0.00000
    203       9.1679      0.00000
    204       9.2752      0.00000
    205       9.3037      0.00000
    206       9.4125      0.00000
    207       9.5091      0.00000
    208       9.5729      0.00000
    209       9.6609      0.00000
    210       9.7458      0.00000
    211       9.8149      0.00000
    212       9.9003      0.00000
    213       9.9872      0.00000
    214      10.0337      0.00000
    215      10.1081      0.00000
    216      10.1484      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.969 -15.845   0.101   0.036   0.031  -0.127  -0.046  -0.039
-15.845  19.383  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.514  -0.017  -0.070  11.629   0.022   0.094
  0.036  -0.046  -0.017  -9.412  -0.030   0.022  11.492   0.040
  0.031  -0.039  -0.070  -0.030  -9.408   0.094   0.040  11.487
 -0.127   0.162  11.629   0.022   0.094 -14.103  -0.028  -0.126
 -0.046   0.059   0.022  11.492   0.040  -0.028 -13.921  -0.054
 -0.039   0.049   0.094   0.040  11.487  -0.126  -0.054 -13.913
 total augmentation occupancy for first ion, spin component:           1
  2.764   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.125  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.165   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.165   2.024  -0.017   0.058   0.216   0.028
 -0.161  -0.125   0.185  -0.017   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.569   3.554   0.000   5.123
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.132
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.704   0.000   2.578
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.663
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.756   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.393   9.916  10.688
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.261  39.664 249.867

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.55: real time    7.55
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3836.22603 -2963.92181 -3818.35256     1.59817     0.02962     0.87297
  Hartree  3196.01590  3661.51656  3275.71935     0.61068     0.00456     0.40730
  E(xc)   -1437.39192 -1434.99071 -1436.86798     0.00219    -0.00085     0.00062
  Local   -3193.37598 -4501.58248 -3310.86933    -2.05506    -0.04559    -1.18365
  n-local  -948.32557  -979.39279  -965.25595     0.01328     0.00482     0.00867
  augment   313.70076   319.29529   317.86991    -0.01304     0.00099    -0.00581
  Kinetic  5261.19022  5254.04133  5293.36380    -0.24790     0.01265    -0.09916
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.78112     0.15913     0.80099    -0.09168     0.00621     0.00094
  in kB       1.63776     0.33364     1.67942    -0.19222     0.01302     0.00197
  external pressure =        1.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.101E+03 -.908E+02 -.114E+03   -.888E+02 0.131E+03 0.129E+03   -.120E+02 -.398E+02 -.145E+02   0.687E-03 -.575E-03 0.147E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.101E-03 -.454E-03 -.178E-02
   0.100E+03 0.909E+02 -.114E+03   -.885E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.893E-03 0.395E-03 0.142E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.288E-03 -.188E-03 -.146E-02
   0.814E+02 -.999E+02 -.106E+03   -.120E+03 0.924E+02 0.118E+03   0.390E+02 0.768E+01 -.117E+02   -.609E-03 -.724E-02 0.242E-02
   -.834E+02 0.987E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.117E-03 -.551E-03 -.159E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.911E+02 0.117E+03   0.392E+02 -.744E+01 -.117E+02   -.196E-03 0.101E-02 0.191E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.789E-04 -.843E-03 -.159E-02
   -.758E+02 -.888E+02 0.126E+03   0.112E+03 0.768E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.103E-03 -.708E-03 0.120E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.768E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.154E-04 0.848E-03 -.149E-02
   -.758E+02 0.890E+02 0.126E+03   0.112E+03 -.770E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.330E-03 -.536E-03 0.162E-02
   0.758E+02 -.890E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.102E-03 0.139E-02 -.168E-02
   -.642E+02 -.751E+02 0.128E+03   0.473E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.923E-03 0.678E-03 0.216E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.258E-03 0.606E-03 -.134E-02
   -.642E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.808E-04 -.473E-03 0.167E-02
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.108E-03 0.456E-03 -.179E-02
   -.819E+02 -.160E+03 -.483E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.499E-03 -.508E-03 0.144E-02
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.163E-03 0.370E-03 -.128E-02
   -.819E+02 0.160E+03 -.494E+01   0.912E+02 -.183E+03 -.286E+02   -.931E+01 0.228E+02 0.335E+02   -.293E-04 -.201E-03 0.314E-03
   0.820E+02 -.160E+03 -.483E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.137E-03 0.497E-03 -.116E-02
   0.996E+01 -.161E+03 0.415E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.339E+02   0.114E-03 -.581E-03 -.785E-03
   -.993E+01 0.161E+03 0.411E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.338E+02   -.208E-03 0.370E-03 0.875E-03
   0.997E+01 0.161E+03 0.410E+01   -.198E+02 -.185E+03 0.298E+02   0.983E+01 0.245E+02 -.338E+02   -.130E-03 -.107E-02 -.868E-03
   -.990E+01 -.161E+03 0.424E+01   0.197E+02 0.185E+03 0.296E+02   -.984E+01 -.245E+02 -.339E+02   0.542E-03 0.233E-03 0.171E-02
   -.579E+02 0.801E+02 0.408E+02   0.622E+02 -.851E+02 -.448E+02   -.439E+01 0.490E+01 0.396E+01   0.661E-03 -.826E-03 0.580E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.246E-03 -.529E-03 -.125E-02
   -.587E+02 -.812E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.264E-03 0.529E-03 0.119E-02
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.106E-03 -.509E-03 -.994E-03
   0.425E+02 0.389E+02 -.921E+02   -.455E+02 -.423E+02 0.985E+02   0.300E+01 0.343E+01 -.636E+01   -.238E-03 -.265E-03 0.105E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.104E-03 0.583E-03 -.114E-02
   0.425E+02 -.387E+02 -.921E+02   -.455E+02 0.421E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.103E-03 -.404E-03 0.133E-02
   -.425E+02 0.387E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.105E-03 0.618E-03 -.105E-02
   -.271E+02 0.110E+03 -.466E+01   0.274E+02 -.118E+03 0.452E+01   -.290E+00 0.777E+01 0.151E+00   0.202E-03 -.267E-03 0.285E-03
   0.271E+02 -.110E+03 -.469E+01   -.274E+02 0.118E+03 0.454E+01   0.290E+00 -.777E+01 0.151E+00   -.747E-04 -.157E-04 -.148E-03
   -.270E+02 -.110E+03 -.478E+01   0.273E+02 0.118E+03 0.463E+01   -.290E+00 -.777E+01 0.152E+00   0.467E-05 0.382E-04 -.309E-03
   0.271E+02 0.110E+03 -.465E+01   -.274E+02 -.118E+03 0.450E+01   0.289E+00 0.777E+01 0.149E+00   0.145E-03 0.754E-04 -.684E-05
   -.327E+02 0.360E+02 0.225E+02   0.359E+02 -.397E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.265E-03 0.246E-03 0.424E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.469E-04 -.124E-03 -.305E-03
   -.327E+02 -.361E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.111E-03 0.125E-03 0.340E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.116E-04 -.189E-03 -.291E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.233E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.637E-04 -.181E-03 0.315E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.427E-04 0.138E-03 -.330E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.162E-04 -.161E-03 0.346E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.378E-04 0.142E-03 -.282E-03
   -.709E+01 0.548E+02 -.740E+00   0.740E+01 -.604E+02 0.643E+00   -.312E+00 0.569E+01 0.944E-01   0.316E-04 0.757E-04 0.537E-04
   0.709E+01 -.548E+02 -.746E+00   -.740E+01 0.604E+02 0.648E+00   0.312E+00 -.569E+01 0.946E-01   -.111E-04 -.626E-04 -.616E-04
   -.707E+01 -.548E+02 -.791E+00   0.739E+01 0.605E+02 0.693E+00   -.312E+00 -.569E+01 0.951E-01   -.997E-05 0.169E-03 -.704E-04
   0.709E+01 0.548E+02 -.739E+00   -.741E+01 -.605E+02 0.641E+00   0.312E+00 0.569E+01 0.945E-01   0.225E-04 -.730E-04 -.196E-04
   -.117E+02 -.278E+02 0.234E+02   0.123E+02 0.337E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.485E-04 -.402E-03 0.219E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.916E-06 0.138E-03 -.168E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.113E-04 -.217E-03 0.162E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.229E-04 0.148E-03 -.167E-03
   0.354E+01 0.244E+02 0.306E+02   -.282E+01 -.291E+02 -.354E+02   -.728E+00 0.465E+01 0.479E+01   -.109E-03 0.213E-03 0.285E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.176E-05 -.627E-04 -.210E-03
   0.360E+01 -.244E+02 0.305E+02   -.287E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.104E-04 0.121E-03 0.186E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.127E-04 -.647E-04 -.214E-03
   -.389E+02 0.808E+00 -.190E+02   0.436E+02 -.180E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.139E-03 0.519E-04 -.121E-03
   0.389E+02 -.799E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.849E-05 -.986E-05 0.290E-04
   -.389E+02 -.802E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.207E-04 0.111E-04 -.197E-04
   0.389E+02 0.802E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.222E-04 0.271E-04 0.306E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.211E-04 -.321E-03 -.187E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.427E+02 0.322E+02   -.832E+00 0.615E+01 -.346E+01   0.731E-04 0.857E-04 0.199E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.662E-04 -.157E-03 -.732E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.380E-04 0.136E-03 0.885E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.434E+00 0.528E+01 -.467E+01   -.168E-04 0.212E-03 -.222E-03
   -.157E+02 -.323E+02 -.306E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.324E-04 -.104E-03 0.181E-03
   0.157E+02 -.323E+02 -.306E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.174E-04 0.126E-03 -.971E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.210E-04 -.815E-04 0.106E-03
   -.512E+02 0.494E+00 0.466E+02   0.561E+02 -.142E-01 -.495E+02   -.494E+01 -.493E+00 0.291E+01   -.444E-03 0.170E-03 0.894E-03
   0.511E+02 -.345E+00 0.463E+02   -.560E+02 -.117E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.363E-04 0.118E-03 -.398E-03
   -.511E+02 -.346E+00 0.463E+02   0.561E+02 -.114E+00 -.493E+02   -.495E+01 0.465E+00 0.294E+01   0.368E-04 -.128E-03 0.382E-03
   0.511E+02 0.345E+00 0.464E+02   -.560E+02 0.115E+00 -.493E+02   0.495E+01 -.465E+00 0.294E+01   -.138E-03 0.170E-03 -.508E-03
   0.140E+03 0.201E+02 0.410E+01   -.168E+03 -.251E+02 -.197E+02   0.275E+02 0.497E+01 0.156E+02   -.121E-03 -.910E-04 -.409E-03
   -.140E+03 -.201E+02 0.398E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.229E-03 -.636E-04 0.245E-03
   0.140E+03 -.201E+02 0.400E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.248E-03 0.435E-04 0.811E-04
   -.140E+03 0.201E+02 0.405E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.244E-03 0.700E-04 0.523E-04
   -.309E+02 0.559E+01 -.116E+01   0.303E+02 -.572E+01 0.102E+01   0.612E+00 0.134E+00 0.132E+00   0.781E-03 -.372E-03 0.346E-02
   0.310E+02 -.555E+01 -.109E+01   -.304E+02 0.569E+01 0.980E+00   -.642E+00 -.145E+00 0.114E+00   -.146E-03 -.182E-03 -.403E-02
   -.302E+02 -.448E+01 -.339E+00   0.295E+02 0.464E+01 0.227E+00   0.601E+00 -.176E+00 0.990E-01   0.339E-02 0.319E-02 0.516E-02
   0.310E+02 0.555E+01 -.113E+01   -.304E+02 -.569E+01 0.101E+01   -.642E+00 0.146E+00 0.117E+00   0.371E-04 0.583E-03 -.334E-02
 -----------------------------------------------------------------------------------------------
   0.370E+00 -.645E-01 -.869E+02   -.352E-12 -.236E-12 -.230E-12   -.375E+00 0.674E-01 0.868E+02   0.470E-02 -.459E-02 0.263E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.065741     -0.021888      0.009658
      5.85174      4.41008      7.77832         0.008151     -0.000985      0.002988
      7.23227      0.58482      2.05292        -0.013436      0.001865      0.002369
      1.49040      7.06570      7.77832         0.008672      0.000484      0.002274
      1.17849      1.78157      2.03720         0.102591      0.121992      0.008340
      7.54419      5.86146      7.76259         0.001590     -0.006668      0.002747
      5.53982      2.03619      2.03720        -0.005037     -0.004151      0.003380
      3.18285      5.61433      7.76259         0.002416      0.006235      0.001753
      3.88750      5.58035      0.47905         0.001511     -0.002103     -0.001092
      4.83517      2.07017      6.20445         0.000882     -0.000902     -0.001250
      8.24884      5.89543      0.47905        -0.001784     -0.001701     -0.000479
      0.47384      1.75509      6.20445         0.002163      0.001973     -0.001681
      2.19921      7.04183      0.44383         0.008313     -0.007988     -0.002340
      6.52346      0.60869      6.16923        -0.003364      0.000562     -0.000674
      6.56055      4.43396      0.44383         0.002546     -0.000216     -0.000528
      2.16213      3.21657      6.16923        -0.002901      0.000552     -0.002385
      4.95944      4.93485      3.06032         0.001097     -0.005501     -0.006977
      3.76324      2.71567      8.78572        -0.001745      0.004587     -0.006174
      0.59810      6.54093      3.06032         0.000836     -0.000437     -0.000523
      8.12457      1.10959      8.78572        -0.002209     -0.004189     -0.008032
      4.40000      4.87738      5.22096         0.000199     -0.006572      0.001463
      4.32268      2.77314     10.94636        -0.000041      0.006690      0.003306
      0.03866      6.59841      5.22096        -0.000892      0.004923      0.006202
      8.68401      1.05212     10.94636        -0.001851     -0.007240     -0.002756
      2.37244      2.12406      1.73943        -0.039790     -0.093780     -0.009853
      6.35023      5.52646      7.46483        -0.014180      0.016661     -0.013771
      6.73378      1.70120      1.73943         0.017116      0.012975     -0.013244
      1.98889      5.94933      7.46483        -0.015001     -0.016058     -0.014140
      2.81168      6.04831      0.95156        -0.009582     -0.001862      0.010662
      5.91099      1.60222      6.67695         0.005909      0.007203      0.013286
      7.17302      5.42748      0.95156        -0.004464      0.007999      0.012873
      1.54966      2.22304      6.67695         0.004640     -0.008306      0.013425
      4.70718      4.30298      4.13649        -0.001112      0.014757      0.006655
      4.01549      3.34754      9.86189         0.000679     -0.013946      0.005152
      0.34584      7.17281      4.13649         0.000045     -0.015195      0.001261
      8.37683      0.47772      9.86189         0.001240      0.015922      0.007625
      2.98832      1.39735      1.17067         0.007808      0.010594     -0.004839
      5.73435      6.25318      6.89606         0.000998     -0.002143      0.001085
      7.34966      2.42791      1.17067        -0.001009     -0.002069      0.000888
      1.37301      5.22261      6.89606         0.000957      0.002299      0.001093
      2.37727      5.57205      1.85315        -0.000013      0.001588     -0.000272
      6.34540      2.07847      7.57855        -0.000280     -0.001151     -0.000496
      6.73861      5.90374      1.85315         0.000374     -0.000968     -0.000541
      1.98406      1.74679      7.57855        -0.000257      0.001190     -0.000570
      4.76269      3.19589      4.11436        -0.000108      0.000718     -0.001101
      3.95998      4.45464      9.83976         0.000120     -0.000945     -0.001199
      0.40136      0.62937      4.11436        -0.000082     -0.001333     -0.001685
      8.32132      7.02115      9.83976         0.000158      0.000948     -0.001275
      0.71609      4.85159      3.46300        -0.000932      0.006031      0.000207
      8.00658      2.79893      9.18840         0.000804     -0.002743      0.001408
      5.07743      6.62420      3.46300        -0.000713     -0.001614      0.001427
      3.64524      1.02633      9.18840         0.000740      0.002108      0.001503
      0.74117      3.15247      3.13074        -0.006303      0.009367      0.014855
      7.98150      4.49805      8.85614         0.002892     -0.007526      0.007933
      5.10251      0.67279      3.13074        -0.002794     -0.007814      0.007724
      3.62016      6.97773      8.85614         0.002896      0.007825      0.008011
      1.38574      3.72703      4.60455        -0.001667      0.001519     -0.006136
      7.33694      3.92350     10.32994         0.002727     -0.002630     -0.006922
      5.74708      0.09823      4.60455        -0.002621     -0.002719     -0.007128
      2.97560      7.55229     10.32994         0.002351      0.002594     -0.006180
      7.95018      4.68042      4.99747         0.004319     -0.002923     -0.002092
      0.77249      2.97011     10.72287        -0.003674      0.003334     -0.001871
      3.58884      6.79537      4.99747         0.003575      0.004121     -0.001539
      5.13383      0.85515     10.72287        -0.003683     -0.004062     -0.001486
      8.13240      3.03149      5.17369        -0.000414      0.006255     -0.003820
      0.59027      4.61903     10.89909         0.000552     -0.006464     -0.003969
      3.77106      0.79377      5.17369        -0.000664     -0.006946     -0.003854
      4.95161      6.85675     10.89909         0.000577      0.006969     -0.003794
      0.63090      3.88174      3.88237         0.009949     -0.013026     -0.008486
      8.09177      3.76879      9.60776        -0.009241      0.005436     -0.001262
      4.99224      7.59405      3.88237         0.009293      0.005156     -0.001501
      3.73043      0.05648      9.60776        -0.009332     -0.005162     -0.001543
      8.04581      3.79255      4.47702        -0.010380     -0.005306      0.002272
      0.67686      3.85797     10.20242         0.010613      0.004319      0.003642
      3.68447      0.03271      4.47702        -0.010372      0.004011      0.004030
      5.03820      7.61781     10.20242         0.010805     -0.004124      0.003043
      4.72373      3.82033      1.26521         0.006419      0.002590     -0.005305
      3.99894      3.83020      6.99060        -0.000513     -0.000664     -0.001128
      0.36239      0.00493      1.26521        -0.000791     -0.012844     -0.006736
      8.36028      7.64559      6.99060        -0.000548      0.000511     -0.001913
 -----------------------------------------------------------------------------------
    total drift:                               -0.000153     -0.001718     -0.158048


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62144016 eV

  energy  without entropy=     -482.63873388  energy(sigma->0) =     -482.62720473

 d Force =-0.9638698E-04[-0.183E-02, 0.164E-02]  d Energy =-0.9632857E-04-0.584E-07
 d Force =-0.1368085E+01[-0.139E+01,-0.135E+01]  d Ewald  =-0.1367977E+01-0.108E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  11/ 66
  Displacement:        2/  2
  Total:              22/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.03: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.91
     LOOP+:  cpu time   46.61: real time   46.82


----------------------------------------- Iteration   24(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.76: real time    4.76
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.85: real time    4.86

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.7299464E-04  (-0.6222535E-01)
 number of electron     312.0020633 magnetization 
 augmentation part       51.5859446 magnetization 

 Broyden mixing:
  rms(total) = 0.10331E-01    rms(broyden)= 0.10236E-01
  rms(prec ) = 0.11413E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.98506450
  -Hartree energ DENC   =    -10131.72399963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32353398
  PAW double counting   =     28140.46947028   -28901.61966283
  entropy T*S    EENTRO =         0.01722520
  eigenvalues    EBANDS =     -2544.49206825
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62136728 eV

  energy without entropy =     -482.63859248  energy(sigma->0) =     -482.62710902


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.49: real time    5.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.57: real time    5.59

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) :-0.3636559E-03  (-0.4817115E-03)
 number of electron     312.0020633 magnetization 
 augmentation part       51.5862937 magnetization 

 Broyden mixing:
  rms(total) = 0.56257E-02    rms(broyden)= 0.56198E-02
  rms(prec ) = 0.63848E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5100
  1.5100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.98506450
  -Hartree energ DENC   =    -10131.71726289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32372648
  PAW double counting   =     28139.96300638   -28901.10477609
  entropy T*S    EENTRO =         0.01721986
  eigenvalues    EBANDS =     -2544.50777866
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62173094 eV

  energy without entropy =     -482.63895080  energy(sigma->0) =     -482.62747089


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.70: real time    5.70
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.77: real time    5.79

 eigenvalue-minimisations  :  4944
 total energy-change (2. order) : 0.4038449E-04  (-0.1534429E-04)
 number of electron     312.0020633 magnetization 
 augmentation part       51.5862567 magnetization 

 Broyden mixing:
  rms(total) = 0.19911E-02    rms(broyden)= 0.19902E-02
  rms(prec ) = 0.22308E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5897
  0.9608  2.2186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.98506450
  -Hartree energ DENC   =    -10131.72703744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32570513
  PAW double counting   =     28139.80153309   -28900.93303457
  entropy T*S    EENTRO =         0.01722856
  eigenvalues    EBANDS =     -2544.51021930
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62169055 eV

  energy without entropy =     -482.63891911  energy(sigma->0) =     -482.62743341


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.70: real time    5.70
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.78: real time    5.79

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) :-0.4718927E-06  (-0.4497325E-05)
 number of electron     312.0020633 magnetization 
 augmentation part       51.5861520 magnetization 

 Broyden mixing:
  rms(total) = 0.75746E-03    rms(broyden)= 0.75710E-03
  rms(prec ) = 0.89358E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4356
  2.2679  1.0194  1.0194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.98506450
  -Hartree energ DENC   =    -10131.72335706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32590925
  PAW double counting   =     28139.73634441   -28900.87095612
  entropy T*S    EENTRO =         0.01723762
  eigenvalues    EBANDS =     -2544.51100311
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62169103 eV

  energy without entropy =     -482.63892865  energy(sigma->0) =     -482.62743690


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.54: real time    5.54
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.58: real time    5.59

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) : 0.3278392E-06  (-0.5203868E-06)
 number of electron     312.0020633 magnetization 
 augmentation part       51.5861520 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.98506450
  -Hartree energ DENC   =    -10131.71377724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32541087
  PAW double counting   =     28139.72711173   -28900.86105503
  entropy T*S    EENTRO =         0.01724002
  eigenvalues    EBANDS =     -2544.52075502
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62169070 eV

  energy without entropy =     -482.63893072  energy(sigma->0) =     -482.62743737


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8738
   2-  1s   -505.8694
   3-  1s   -505.8692
   4-  1s   -505.8693
   5-  1s   -506.0263
   6-  1s   -506.0270
   7-  1s   -506.0275
   8-  1s   -506.0270
   9-  1s   -506.0331
  10-  1s   -506.0320
  11-  1s   -506.0323
  12-  1s   -506.0309
  13-  1s   -506.1490
  14-  1s   -506.1468
  15-  1s   -506.1474
  16-  1s   -506.1459
  17-  1s   -505.9744
  18-  1s   -505.9746
  19-  1s   -505.9713
  20-  1s   -505.9753
  21-  1s   -505.9162
  22-  1s   -505.9173
  23-  1s   -505.9136
  24-  1s   -505.9193
  25-  1s   -267.2642
  26-  1s   -267.2572
  27-  1s   -267.2578
  28-  1s   -267.2570
  29-  1s   -267.3757
  30-  1s   -267.3739
  31-  1s   -267.3745
  32-  1s   -267.3732
  33-  1s   -267.2753
  34-  1s   -267.2758
  35-  1s   -267.2718
  36-  1s   -267.2771
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3061
  70-  1s   -378.3151
  71-  1s   -378.3142
  72-  1s   -378.3151
  73-  1s   -376.6106
  74-  1s   -376.6154
  75-  1s   -376.6131
  76-  1s   -376.6149
  77-  1s  -9518.5440  2s  -1151.9881  2p   -997.6383  3s   -123.5725  3p    -77.7698
     
  78-  1s  -9518.5437  2s  -1151.9877  2p   -997.6380  3s   -123.5720  3p    -77.7693
     
  79-  1s  -9518.5445  2s  -1151.9883  2p   -997.6386  3s   -123.5726  3p    -77.7699
     
  80-  1s  -9518.5433  2s  -1151.9874  2p   -997.6376  3s   -123.5715  3p    -77.7689
     

 E-fermi :  -0.6832     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0693      2.00000
      2     -22.0258      2.00000
      3     -21.9419      2.00000
      4     -21.9397      2.00000
      5     -21.8681      2.00000
      6     -21.8658      2.00000
      7     -21.8352      2.00000
      8     -21.8230      2.00000
      9     -21.8082      2.00000
     10     -21.7886      2.00000
     11     -21.7819      2.00000
     12     -21.7664      2.00000
     13     -20.0412      2.00000
     14     -20.0339      2.00000
     15     -20.0321      2.00000
     16     -20.0284      2.00000
     17     -19.8453      2.00000
     18     -19.7948      2.00000
     19     -19.6585      2.00000
     20     -19.6541      2.00000
     21     -19.5981      2.00000
     22     -19.5792      2.00000
     23     -19.5562      2.00000
     24     -19.5424      2.00000
     25     -19.5178      2.00000
     26     -19.4682      2.00000
     27     -19.4663      2.00000
     28     -19.4600      2.00000
     29     -14.4697      2.00000
     30     -14.4670      2.00000
     31     -14.4620      2.00000
     32     -14.4588      2.00000
     33      -9.9369      2.00000
     34      -9.8830      2.00000
     35      -9.8643      2.00000
     36      -9.8054      2.00000
     37      -9.7420      2.00000
     38      -9.6708      2.00000
     39      -9.5981      2.00000
     40      -9.5916      2.00000
     41      -9.2706      2.00000
     42      -9.1531      2.00000
     43      -9.1298      2.00000
     44      -9.0395      2.00000
     45      -8.5982      2.00000
     46      -8.5959      2.00000
     47      -8.5912      2.00000
     48      -8.5700      2.00000
     49      -8.5231      2.00000
     50      -8.5216      2.00000
     51      -8.2612      2.00000
     52      -8.2447      2.00000
     53      -8.2312      2.00000
     54      -8.2239      2.00000
     55      -7.8148      2.00000
     56      -7.6441      2.00000
     57      -7.6280      2.00000
     58      -7.6089      2.00000
     59      -7.5383      2.00000
     60      -7.4418      2.00000
     61      -7.4288      2.00000
     62      -7.4186      2.00000
     63      -7.3518      2.00000
     64      -7.3359      2.00000
     65      -7.1522      2.00000
     66      -7.1362      2.00000
     67      -7.1286      2.00000
     68      -7.0480      2.00000
     69      -6.8056      2.00000
     70      -6.7694      2.00000
     71      -6.7389      2.00000
     72      -6.7283      2.00000
     73      -6.6527      2.00000
     74      -6.5491      2.00000
     75      -6.4855      2.00000
     76      -6.3973      2.00000
     77      -6.2656      2.00000
     78      -6.2057      2.00000
     79      -6.1096      2.00000
     80      -6.0824      2.00000
     81      -6.0529      2.00000
     82      -5.9077      2.00000
     83      -5.7573      2.00000
     84      -5.7154      2.00000
     85      -5.6811      2.00000
     86      -5.5975      2.00000
     87      -5.5752      2.00000
     88      -5.5553      2.00000
     89      -5.4946      2.00000
     90      -5.4476      2.00000
     91      -5.4174      2.00000
     92      -5.4015      2.00000
     93      -5.3012      2.00000
     94      -5.2334      2.00000
     95      -5.1431      2.00000
     96      -5.0656      2.00000
     97      -4.9866      2.00000
     98      -4.9591      2.00000
     99      -4.8247      2.00000
    100      -4.7701      2.00000
    101      -4.7550      2.00000
    102      -4.6337      2.00000
    103      -4.5858      2.00000
    104      -4.5692      2.00000
    105      -4.5186      2.00000
    106      -4.4823      2.00000
    107      -4.4397      2.00000
    108      -4.4197      2.00000
    109      -4.2612      2.00000
    110      -4.2438      2.00000
    111      -4.2042      2.00000
    112      -4.1356      2.00000
    113      -4.0995      2.00000
    114      -3.8964      2.00000
    115      -3.7732      2.00000
    116      -3.7681      2.00000
    117      -3.7472      2.00000
    118      -3.3500      2.00000
    119      -2.9821      2.00000
    120      -2.8446      2.00000
    121      -2.8104      2.00000
    122      -2.7218      2.00000
    123      -2.6725      2.00000
    124      -2.6622      2.00000
    125      -2.5901      2.00000
    126      -2.5052      2.00000
    127      -2.4767      2.00000
    128      -2.4443      2.00000
    129      -2.3613      2.00000
    130      -2.3132      2.00000
    131      -2.2925      2.00000
    132      -2.2895      2.00000
    133      -2.2028      2.00000
    134      -2.1680      2.00000
    135      -2.1075      2.00000
    136      -2.0877      2.00000
    137      -2.0761      2.00000
    138      -2.0558      2.00000
    139      -1.8703      2.00000
    140      -1.8651      2.00000
    141      -1.8265      2.00000
    142      -1.6543      2.00000
    143      -1.6419      2.00000
    144      -1.6302      2.00000
    145      -1.3532      2.00000
    146      -1.3067      2.00000
    147      -1.3060      2.00000
    148      -1.2425      2.00000
    149      -1.2414      2.00000
    150      -1.2142      2.00000
    151      -1.1644      2.00000
    152      -1.0575      2.00000
    153      -1.0275      2.00001
    154      -0.8157      2.06823
    155      -0.7469      1.87188
    156      -0.6970      1.23047
    157       3.5922      0.00000
    158       3.6309      0.00000
    159       3.6905      0.00000
    160       3.7614      0.00000
    161       3.7799      0.00000
    162       3.8885      0.00000
    163       4.0236      0.00000
    164       4.0725      0.00000
    165       4.1121      0.00000
    166       4.1241      0.00000
    167       4.2107      0.00000
    168       4.3911      0.00000
    169       4.6188      0.00000
    170       5.1035      0.00000
    171       5.7016      0.00000
    172       5.8611      0.00000
    173       6.0742      0.00000
    174       6.1380      0.00000
    175       6.3196      0.00000
    176       6.3982      0.00000
    177       6.5810      0.00000
    178       6.5960      0.00000
    179       6.7135      0.00000
    180       6.7668      0.00000
    181       6.8683      0.00000
    182       7.1131      0.00000
    183       7.1326      0.00000
    184       7.4117      0.00000
    185       7.4693      0.00000
    186       7.6086      0.00000
    187       7.7295      0.00000
    188       7.7440      0.00000
    189       7.8677      0.00000
    190       7.9214      0.00000
    191       8.0123      0.00000
    192       8.2311      0.00000
    193       8.2328      0.00000
    194       8.2656      0.00000
    195       8.3176      0.00000
    196       8.4382      0.00000
    197       8.5592      0.00000
    198       8.7075      0.00000
    199       8.7346      0.00000
    200       8.7648      0.00000
    201       8.9241      0.00000
    202       9.0865      0.00000
    203       9.2595      0.00000
    204       9.2763      0.00000
    205       9.2814      0.00000
    206       9.3795      0.00000
    207       9.4438      0.00000
    208       9.5962      0.00000
    209       9.7448      0.00000
    210       9.7470      0.00000
    211       9.7600      0.00000
    212       9.9045      0.00000
    213       9.9966      0.00000
    214      10.1732      0.00000
    215      10.1798      0.00000
    216      10.1931      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0431      2.00000
      2     -22.0047      2.00000
      3     -21.9828      2.00000
      4     -21.9604      2.00000
      5     -21.8555      2.00000
      6     -21.8526      2.00000
      7     -21.8360      2.00000
      8     -21.8288      2.00000
      9     -21.8064      2.00000
     10     -21.7984      2.00000
     11     -21.7800      2.00000
     12     -21.7705      2.00000
     13     -20.0384      2.00000
     14     -20.0342      2.00000
     15     -20.0330      2.00000
     16     -20.0292      2.00000
     17     -19.8034      2.00000
     18     -19.7600      2.00000
     19     -19.7127      2.00000
     20     -19.6908      2.00000
     21     -19.5773      2.00000
     22     -19.5593      2.00000
     23     -19.5498      2.00000
     24     -19.5418      2.00000
     25     -19.5143      2.00000
     26     -19.4867      2.00000
     27     -19.4724      2.00000
     28     -19.4688      2.00000
     29     -14.4676      2.00000
     30     -14.4652      2.00000
     31     -14.4638      2.00000
     32     -14.4602      2.00000
     33      -9.9207      2.00000
     34      -9.8909      2.00000
     35      -9.8388      2.00000
     36      -9.8100      2.00000
     37      -9.7199      2.00000
     38      -9.6565      2.00000
     39      -9.6435      2.00000
     40      -9.6182      2.00000
     41      -9.2399      2.00000
     42      -9.1820      2.00000
     43      -9.0575      2.00000
     44      -9.0248      2.00000
     45      -8.6119      2.00000
     46      -8.6022      2.00000
     47      -8.5875      2.00000
     48      -8.5776      2.00000
     49      -8.4774      2.00000
     50      -8.4164      2.00000
     51      -8.2993      2.00000
     52      -8.2587      2.00000
     53      -8.2432      2.00000
     54      -8.1896      2.00000
     55      -8.1102      2.00000
     56      -7.9645      2.00000
     57      -7.5908      2.00000
     58      -7.5267      2.00000
     59      -7.4518      2.00000
     60      -7.4187      2.00000
     61      -7.4168      2.00000
     62      -7.3907      2.00000
     63      -7.3860      2.00000
     64      -7.3546      2.00000
     65      -7.1420      2.00000
     66      -7.1294      2.00000
     67      -7.0797      2.00000
     68      -7.0566      2.00000
     69      -6.7837      2.00000
     70      -6.7297      2.00000
     71      -6.6839      2.00000
     72      -6.6358      2.00000
     73      -6.5886      2.00000
     74      -6.5626      2.00000
     75      -6.4216      2.00000
     76      -6.3952      2.00000
     77      -6.3047      2.00000
     78      -6.2461      2.00000
     79      -6.2118      2.00000
     80      -6.1385      2.00000
     81      -5.9825      2.00000
     82      -5.8483      2.00000
     83      -5.8420      2.00000
     84      -5.7270      2.00000
     85      -5.6898      2.00000
     86      -5.6156      2.00000
     87      -5.5823      2.00000
     88      -5.5563      2.00000
     89      -5.5078      2.00000
     90      -5.4905      2.00000
     91      -5.4281      2.00000
     92      -5.4166      2.00000
     93      -5.1948      2.00000
     94      -5.1603      2.00000
     95      -5.1480      2.00000
     96      -5.0743      2.00000
     97      -4.8654      2.00000
     98      -4.8111      2.00000
     99      -4.7857      2.00000
    100      -4.6901      2.00000
    101      -4.6797      2.00000
    102      -4.6270      2.00000
    103      -4.6242      2.00000
    104      -4.5690      2.00000
    105      -4.5655      2.00000
    106      -4.5118      2.00000
    107      -4.4951      2.00000
    108      -4.4379      2.00000
    109      -4.2515      2.00000
    110      -4.2293      2.00000
    111      -4.1599      2.00000
    112      -4.1441      2.00000
    113      -4.1038      2.00000
    114      -4.0455      2.00000
    115      -4.0245      2.00000
    116      -3.9787      2.00000
    117      -3.6309      2.00000
    118      -3.2886      2.00000
    119      -3.2716      2.00000
    120      -3.1075      2.00000
    121      -2.6450      2.00000
    122      -2.6422      2.00000
    123      -2.5926      2.00000
    124      -2.5393      2.00000
    125      -2.4782      2.00000
    126      -2.4318      2.00000
    127      -2.4003      2.00000
    128      -2.3956      2.00000
    129      -2.3099      2.00000
    130      -2.2706      2.00000
    131      -2.2409      2.00000
    132      -2.2006      2.00000
    133      -2.1943      2.00000
    134      -2.1642      2.00000
    135      -2.1440      2.00000
    136      -2.1203      2.00000
    137      -2.0772      2.00000
    138      -2.0134      2.00000
    139      -1.9753      2.00000
    140      -1.8610      2.00000
    141      -1.8549      2.00000
    142      -1.7266      2.00000
    143      -1.6655      2.00000
    144      -1.6595      2.00000
    145      -1.3645      2.00000
    146      -1.2940      2.00000
    147      -1.2859      2.00000
    148      -1.2707      2.00000
    149      -1.1890      2.00000
    150      -1.1791      2.00000
    151      -1.0915      2.00000
    152      -1.0398      2.00001
    153      -0.9926      2.00011
    154      -0.9058      2.00722
    155      -0.8504      2.03961
    156      -0.8217      2.06463
    157       3.6016      0.00000
    158       3.6722      0.00000
    159       3.7480      0.00000
    160       3.8136      0.00000
    161       3.8464      0.00000
    162       3.8709      0.00000
    163       3.9497      0.00000
    164       3.9854      0.00000
    165       4.0904      0.00000
    166       4.1520      0.00000
    167       4.2186      0.00000
    168       4.3326      0.00000
    169       4.8229      0.00000
    170       5.2863      0.00000
    171       5.2941      0.00000
    172       5.6493      0.00000
    173       6.0299      0.00000
    174       6.0913      0.00000
    175       6.2623      0.00000
    176       6.3023      0.00000
    177       6.5867      0.00000
    178       6.6024      0.00000
    179       6.7451      0.00000
    180       6.8534      0.00000
    181       6.9333      0.00000
    182       7.0518      0.00000
    183       7.1399      0.00000
    184       7.2970      0.00000
    185       7.4434      0.00000
    186       7.5845      0.00000
    187       7.6263      0.00000
    188       7.8736      0.00000
    189       7.9654      0.00000
    190       7.9950      0.00000
    191       8.1639      0.00000
    192       8.1975      0.00000
    193       8.3445      0.00000
    194       8.4212      0.00000
    195       8.4647      0.00000
    196       8.5294      0.00000
    197       8.6290      0.00000
    198       8.7019      0.00000
    199       8.7914      0.00000
    200       8.9030      0.00000
    201       9.0012      0.00000
    202       9.1248      0.00000
    203       9.1622      0.00000
    204       9.2239      0.00000
    205       9.2471      0.00000
    206       9.2975      0.00000
    207       9.3237      0.00000
    208       9.5386      0.00000
    209       9.6530      0.00000
    210       9.7181      0.00000
    211       9.9644      0.00000
    212      10.0226      0.00000
    213      10.0668      0.00000
    214      10.0991      0.00000
    215      10.1433      0.00000
    216      10.1594      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0118      2.00000
      3     -21.9330      2.00000
      4     -21.9311      2.00000
      5     -21.8994      2.00000
      6     -21.8923      2.00000
      7     -21.8289      2.00000
      8     -21.8241      2.00000
      9     -21.8072      2.00000
     10     -21.7973      2.00000
     11     -21.7865      2.00000
     12     -21.7729      2.00000
     13     -20.0364      2.00000
     14     -20.0327      2.00000
     15     -20.0322      2.00000
     16     -20.0285      2.00000
     17     -19.8130      2.00000
     18     -19.7782      2.00000
     19     -19.6548      2.00000
     20     -19.6464      2.00000
     21     -19.6369      2.00000
     22     -19.6310      2.00000
     23     -19.5348      2.00000
     24     -19.5302      2.00000
     25     -19.4984      2.00000
     26     -19.4767      2.00000
     27     -19.4718      2.00000
     28     -19.4669      2.00000
     29     -14.4675      2.00000
     30     -14.4653      2.00000
     31     -14.4636      2.00000
     32     -14.4601      2.00000
     33      -9.8448      2.00000
     34      -9.7946      2.00000
     35      -9.7742      2.00000
     36      -9.7058      2.00000
     37      -9.6748      2.00000
     38      -9.6379      2.00000
     39      -9.5739      2.00000
     40      -9.5273      2.00000
     41      -9.4228      2.00000
     42      -9.2924      2.00000
     43      -9.2460      2.00000
     44      -9.2046      2.00000
     45      -8.7067      2.00000
     46      -8.6958      2.00000
     47      -8.5777      2.00000
     48      -8.5742      2.00000
     49      -8.4445      2.00000
     50      -8.4284      2.00000
     51      -8.2631      2.00000
     52      -8.2576      2.00000
     53      -8.2116      2.00000
     54      -8.1831      2.00000
     55      -8.0532      2.00000
     56      -7.9374      2.00000
     57      -7.5539      2.00000
     58      -7.5176      2.00000
     59      -7.4881      2.00000
     60      -7.4613      2.00000
     61      -7.4227      2.00000
     62      -7.3791      2.00000
     63      -7.3588      2.00000
     64      -7.3418      2.00000
     65      -7.1018      2.00000
     66      -7.0986      2.00000
     67      -7.0717      2.00000
     68      -7.0370      2.00000
     69      -6.7312      2.00000
     70      -6.6746      2.00000
     71      -6.6705      2.00000
     72      -6.6216      2.00000
     73      -6.5952      2.00000
     74      -6.5833      2.00000
     75      -6.4890      2.00000
     76      -6.4854      2.00000
     77      -6.3038      2.00000
     78      -6.3005      2.00000
     79      -6.2243      2.00000
     80      -6.2177      2.00000
     81      -6.0016      2.00000
     82      -5.9199      2.00000
     83      -5.7773      2.00000
     84      -5.7509      2.00000
     85      -5.6536      2.00000
     86      -5.5919      2.00000
     87      -5.5794      2.00000
     88      -5.5468      2.00000
     89      -5.5103      2.00000
     90      -5.4603      2.00000
     91      -5.4106      2.00000
     92      -5.3722      2.00000
     93      -5.2120      2.00000
     94      -5.1962      2.00000
     95      -5.1000      2.00000
     96      -5.0970      2.00000
     97      -4.8526      2.00000
     98      -4.8307      2.00000
     99      -4.7710      2.00000
    100      -4.7237      2.00000
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    102      -4.6631      2.00000
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    106      -4.5127      2.00000
    107      -4.4854      2.00000
    108      -4.4496      2.00000
    109      -4.2625      2.00000
    110      -4.2412      2.00000
    111      -4.2066      2.00000
    112      -4.2031      2.00000
    113      -4.1605      2.00000
    114      -4.0609      2.00000
    115      -4.0589      2.00000
    116      -4.0026      2.00000
    117      -3.4912      2.00000
    118      -3.2127      2.00000
    119      -3.0639      2.00000
    120      -2.9921      2.00000
    121      -2.6185      2.00000
    122      -2.6127      2.00000
    123      -2.5434      2.00000
    124      -2.5339      2.00000
    125      -2.4468      2.00000
    126      -2.4231      2.00000
    127      -2.4091      2.00000
    128      -2.3030      2.00000
    129      -2.3018      2.00000
    130      -2.2642      2.00000
    131      -2.2498      2.00000
    132      -2.1941      2.00000
    133      -2.1834      2.00000
    134      -2.1648      2.00000
    135      -2.1174      2.00000
    136      -2.1048      2.00000
    137      -2.0174      2.00000
    138      -2.0164      2.00000
    139      -1.9465      2.00000
    140      -1.9215      2.00000
    141      -1.8357      2.00000
    142      -1.8179      2.00000
    143      -1.7753      2.00000
    144      -1.7223      2.00000
    145      -1.4768      2.00000
    146      -1.4477      2.00000
    147      -1.2757      2.00000
    148      -1.2673      2.00000
    149      -1.1793      2.00000
    150      -1.1447      2.00000
    151      -1.0644      2.00000
    152      -1.0281      2.00001
    153      -1.0067      2.00005
    154      -0.8852      2.01497
    155      -0.8639      2.02837
    156      -0.8228      2.06384
    157       3.5483      0.00000
    158       3.5726      0.00000
    159       3.7201      0.00000
    160       3.7578      0.00000
    161       3.7996      0.00000
    162       3.8599      0.00000
    163       3.9228      0.00000
    164       3.9589      0.00000
    165       4.1971      0.00000
    166       4.2052      0.00000
    167       4.2868      0.00000
    168       4.3670      0.00000
    169       4.9101      0.00000
    170       5.3492      0.00000
    171       5.5833      0.00000
    172       5.7684      0.00000
    173       6.0275      0.00000
    174       6.1434      0.00000
    175       6.1577      0.00000
    176       6.3176      0.00000
    177       6.3364      0.00000
    178       6.4096      0.00000
    179       6.5728      0.00000
    180       6.7106      0.00000
    181       6.9494      0.00000
    182       6.9762      0.00000
    183       7.1233      0.00000
    184       7.1963      0.00000
    185       7.6639      0.00000
    186       7.6812      0.00000
    187       7.8120      0.00000
    188       7.9219      0.00000
    189       7.9332      0.00000
    190       8.0558      0.00000
    191       8.0918      0.00000
    192       8.1285      0.00000
    193       8.2225      0.00000
    194       8.2396      0.00000
    195       8.3944      0.00000
    196       8.5065      0.00000
    197       8.5413      0.00000
    198       8.6673      0.00000
    199       8.8135      0.00000
    200       8.8990      0.00000
    201       8.9008      0.00000
    202       9.0842      0.00000
    203       9.1804      0.00000
    204       9.2046      0.00000
    205       9.2532      0.00000
    206       9.4713      0.00000
    207       9.5550      0.00000
    208       9.6824      0.00000
    209       9.7508      0.00000
    210       9.8042      0.00000
    211       9.8853      0.00000
    212       9.9230      0.00000
    213       9.9916      0.00000
    214      10.0890      0.00000
    215      10.1255      0.00000
    216      10.2167      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9524      2.00000
      5     -21.8779      2.00000
      6     -21.8742      2.00000
      7     -21.8423      2.00000
      8     -21.8345      2.00000
      9     -21.8120      2.00000
     10     -21.7995      2.00000
     11     -21.7834      2.00000
     12     -21.7753      2.00000
     13     -20.0352      2.00000
     14     -20.0334      2.00000
     15     -20.0319      2.00000
     16     -20.0285      2.00000
     17     -19.7783      2.00000
     18     -19.7493      2.00000
     19     -19.6997      2.00000
     20     -19.6824      2.00000
     21     -19.6023      2.00000
     22     -19.5995      2.00000
     23     -19.5468      2.00000
     24     -19.5444      2.00000
     25     -19.5063      2.00000
     26     -19.4972      2.00000
     27     -19.4654      2.00000
     28     -19.4639      2.00000
     29     -14.4665      2.00000
     30     -14.4647      2.00000
     31     -14.4643      2.00000
     32     -14.4606      2.00000
     33      -9.8350      2.00000
     34      -9.8054      2.00000
     35      -9.7558      2.00000
     36      -9.7156      2.00000
     37      -9.6384      2.00000
     38      -9.6263      2.00000
     39      -9.5855      2.00000
     40      -9.5602      2.00000
     41      -9.3858      2.00000
     42      -9.2992      2.00000
     43      -9.2664      2.00000
     44      -9.2210      2.00000
     45      -8.7181      2.00000
     46      -8.7046      2.00000
     47      -8.5845      2.00000
     48      -8.5752      2.00000
     49      -8.4111      2.00000
     50      -8.3595      2.00000
     51      -8.3017      2.00000
     52      -8.2760      2.00000
     53      -8.2101      2.00000
     54      -8.1344      2.00000
     55      -8.1126      2.00000
     56      -7.9858      2.00000
     57      -7.5388      2.00000
     58      -7.5187      2.00000
     59      -7.4922      2.00000
     60      -7.4695      2.00000
     61      -7.3982      2.00000
     62      -7.3755      2.00000
     63      -7.3629      2.00000
     64      -7.3441      2.00000
     65      -7.0976      2.00000
     66      -7.0889      2.00000
     67      -7.0759      2.00000
     68      -7.0468      2.00000
     69      -6.7520      2.00000
     70      -6.6883      2.00000
     71      -6.6781      2.00000
     72      -6.6444      2.00000
     73      -6.5743      2.00000
     74      -6.5543      2.00000
     75      -6.4754      2.00000
     76      -6.4297      2.00000
     77      -6.3192      2.00000
     78      -6.3085      2.00000
     79      -6.2447      2.00000
     80      -6.2018      2.00000
     81      -5.9883      2.00000
     82      -5.9258      2.00000
     83      -5.8107      2.00000
     84      -5.7782      2.00000
     85      -5.6405      2.00000
     86      -5.6084      2.00000
     87      -5.5733      2.00000
     88      -5.5393      2.00000
     89      -5.5033      2.00000
     90      -5.4838      2.00000
     91      -5.4159      2.00000
     92      -5.3645      2.00000
     93      -5.2239      2.00000
     94      -5.1634      2.00000
     95      -5.1188      2.00000
     96      -5.1047      2.00000
     97      -4.8883      2.00000
     98      -4.8298      2.00000
     99      -4.7763      2.00000
    100      -4.7387      2.00000
    101      -4.6968      2.00000
    102      -4.6694      2.00000
    103      -4.6255      2.00000
    104      -4.6133      2.00000
    105      -4.5839      2.00000
    106      -4.5141      2.00000
    107      -4.4630      2.00000
    108      -4.4265      2.00000
    109      -4.2664      2.00000
    110      -4.2490      2.00000
    111      -4.2414      2.00000
    112      -4.2172      2.00000
    113      -4.1155      2.00000
    114      -4.0410      2.00000
    115      -4.0121      2.00000
    116      -3.8821      2.00000
    117      -3.3349      2.00000
    118      -3.1308      2.00000
    119      -2.9353      2.00000
    120      -2.8808      2.00000
    121      -2.8042      2.00000
    122      -2.7641      2.00000
    123      -2.6228      2.00000
    124      -2.5358      2.00000
    125      -2.4785      2.00000
    126      -2.4231      2.00000
    127      -2.3659      2.00000
    128      -2.3337      2.00000
    129      -2.2982      2.00000
    130      -2.2735      2.00000
    131      -2.2429      2.00000
    132      -2.2124      2.00000
    133      -2.1746      2.00000
    134      -2.1130      2.00000
    135      -2.0790      2.00000
    136      -2.0485      2.00000
    137      -2.0132      2.00000
    138      -1.9910      2.00000
    139      -1.9613      2.00000
    140      -1.9290      2.00000
    141      -1.8621      2.00000
    142      -1.8009      2.00000
    143      -1.7546      2.00000
    144      -1.7392      2.00000
    145      -1.4828      2.00000
    146      -1.4485      2.00000
    147      -1.3480      2.00000
    148      -1.2880      2.00000
    149      -1.2336      2.00000
    150      -1.1692      2.00000
    151      -1.1345      2.00000
    152      -1.1050      2.00000
    153      -0.9546      2.00085
    154      -0.8919      2.01197
    155      -0.8307      2.05752
    156      -0.7746      2.02758
    157       3.5945      0.00000
    158       3.6400      0.00000
    159       3.7019      0.00000
    160       3.7595      0.00000
    161       3.8239      0.00000
    162       3.8746      0.00000
    163       3.9047      0.00000
    164       3.9473      0.00000
    165       4.1302      0.00000
    166       4.2129      0.00000
    167       4.2601      0.00000
    168       4.3306      0.00000
    169       5.0674      0.00000
    170       5.4350      0.00000
    171       5.5030      0.00000
    172       5.7124      0.00000
    173       5.8463      0.00000
    174       5.9910      0.00000
    175       6.0465      0.00000
    176       6.1655      0.00000
    177       6.3451      0.00000
    178       6.3963      0.00000
    179       6.4621      0.00000
    180       6.6033      0.00000
    181       7.0552      0.00000
    182       7.1072      0.00000
    183       7.2681      0.00000
    184       7.3407      0.00000
    185       7.6659      0.00000
    186       7.7636      0.00000
    187       7.8538      0.00000
    188       7.9512      0.00000
    189       8.0367      0.00000
    190       8.0699      0.00000
    191       8.1404      0.00000
    192       8.2213      0.00000
    193       8.3414      0.00000
    194       8.3700      0.00000
    195       8.4293      0.00000
    196       8.4794      0.00000
    197       8.6120      0.00000
    198       8.6652      0.00000
    199       8.8270      0.00000
    200       8.9438      0.00000
    201       9.0515      0.00000
    202       9.1146      0.00000
    203       9.1679      0.00000
    204       9.2751      0.00000
    205       9.3044      0.00000
    206       9.4129      0.00000
    207       9.5106      0.00000
    208       9.5720      0.00000
    209       9.6619      0.00000
    210       9.7472      0.00000
    211       9.8156      0.00000
    212       9.9009      0.00000
    213       9.9862      0.00000
    214      10.0340      0.00000
    215      10.1081      0.00000
    216      10.1515      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0431      2.00000
      2     -22.0047      2.00000
      3     -21.9828      2.00000
      4     -21.9604      2.00000
      5     -21.8559      2.00000
      6     -21.8522      2.00000
      7     -21.8356      2.00000
      8     -21.8292      2.00000
      9     -21.8066      2.00000
     10     -21.7981      2.00000
     11     -21.7801      2.00000
     12     -21.7705      2.00000
     13     -20.0386      2.00000
     14     -20.0341      2.00000
     15     -20.0329      2.00000
     16     -20.0293      2.00000
     17     -19.8034      2.00000
     18     -19.7600      2.00000
     19     -19.7127      2.00000
     20     -19.6907      2.00000
     21     -19.5772      2.00000
     22     -19.5595      2.00000
     23     -19.5498      2.00000
     24     -19.5416      2.00000
     25     -19.5143      2.00000
     26     -19.4868      2.00000
     27     -19.4723      2.00000
     28     -19.4688      2.00000
     29     -14.4677      2.00000
     30     -14.4652      2.00000
     31     -14.4638      2.00000
     32     -14.4602      2.00000
     33      -9.9208      2.00000
     34      -9.8909      2.00000
     35      -9.8388      2.00000
     36      -9.8099      2.00000
     37      -9.7200      2.00000
     38      -9.6566      2.00000
     39      -9.6437      2.00000
     40      -9.6178      2.00000
     41      -9.2397      2.00000
     42      -9.1823      2.00000
     43      -9.0573      2.00000
     44      -9.0250      2.00000
     45      -8.6116      2.00000
     46      -8.6026      2.00000
     47      -8.5879      2.00000
     48      -8.5772      2.00000
     49      -8.4771      2.00000
     50      -8.4169      2.00000
     51      -8.2998      2.00000
     52      -8.2580      2.00000
     53      -8.2421      2.00000
     54      -8.1904      2.00000
     55      -8.1108      2.00000
     56      -7.9641      2.00000
     57      -7.5905      2.00000
     58      -7.5273      2.00000
     59      -7.4515      2.00000
     60      -7.4186      2.00000
     61      -7.4174      2.00000
     62      -7.3908      2.00000
     63      -7.3856      2.00000
     64      -7.3544      2.00000
     65      -7.1426      2.00000
     66      -7.1290      2.00000
     67      -7.0791      2.00000
     68      -7.0569      2.00000
     69      -6.7836      2.00000
     70      -6.7298      2.00000
     71      -6.6837      2.00000
     72      -6.6364      2.00000
     73      -6.5884      2.00000
     74      -6.5626      2.00000
     75      -6.4217      2.00000
     76      -6.3941      2.00000
     77      -6.3058      2.00000
     78      -6.2459      2.00000
     79      -6.2120      2.00000
     80      -6.1380      2.00000
     81      -5.9820      2.00000
     82      -5.8488      2.00000
     83      -5.8425      2.00000
     84      -5.7266      2.00000
     85      -5.6899      2.00000
     86      -5.6155      2.00000
     87      -5.5821      2.00000
     88      -5.5564      2.00000
     89      -5.5074      2.00000
     90      -5.4910      2.00000
     91      -5.4282      2.00000
     92      -5.4163      2.00000
     93      -5.1942      2.00000
     94      -5.1610      2.00000
     95      -5.1482      2.00000
     96      -5.0741      2.00000
     97      -4.8650      2.00000
     98      -4.8112      2.00000
     99      -4.7860      2.00000
    100      -4.6900      2.00000
    101      -4.6797      2.00000
    102      -4.6270      2.00000
    103      -4.6242      2.00000
    104      -4.5688      2.00000
    105      -4.5655      2.00000
    106      -4.5120      2.00000
    107      -4.4952      2.00000
    108      -4.4379      2.00000
    109      -4.2512      2.00000
    110      -4.2296      2.00000
    111      -4.1601      2.00000
    112      -4.1440      2.00000
    113      -4.1037      2.00000
    114      -4.0453      2.00000
    115      -4.0245      2.00000
    116      -3.9789      2.00000
    117      -3.6308      2.00000
    118      -3.2889      2.00000
    119      -3.2719      2.00000
    120      -3.1069      2.00000
    121      -2.6450      2.00000
    122      -2.6419      2.00000
    123      -2.5917      2.00000
    124      -2.5401      2.00000
    125      -2.4783      2.00000
    126      -2.4323      2.00000
    127      -2.3998      2.00000
    128      -2.3960      2.00000
    129      -2.3099      2.00000
    130      -2.2707      2.00000
    131      -2.2415      2.00000
    132      -2.2002      2.00000
    133      -2.1936      2.00000
    134      -2.1643      2.00000
    135      -2.1448      2.00000
    136      -2.1198      2.00000
    137      -2.0767      2.00000
    138      -2.0132      2.00000
    139      -1.9760      2.00000
    140      -1.8602      2.00000
    141      -1.8553      2.00000
    142      -1.7273      2.00000
    143      -1.6650      2.00000
    144      -1.6593      2.00000
    145      -1.3647      2.00000
    146      -1.2938      2.00000
    147      -1.2854      2.00000
    148      -1.2712      2.00000
    149      -1.1884      2.00000
    150      -1.1799      2.00000
    151      -1.0919      2.00000
    152      -1.0398      2.00001
    153      -0.9921      2.00011
    154      -0.9054      2.00732
    155      -0.8507      2.03934
    156      -0.8218      2.06455
    157       3.6016      0.00000
    158       3.6723      0.00000
    159       3.7481      0.00000
    160       3.8141      0.00000
    161       3.8453      0.00000
    162       3.8709      0.00000
    163       3.9500      0.00000
    164       3.9852      0.00000
    165       4.0913      0.00000
    166       4.1517      0.00000
    167       4.2181      0.00000
    168       4.3328      0.00000
    169       4.8227      0.00000
    170       5.2864      0.00000
    171       5.2942      0.00000
    172       5.6493      0.00000
    173       6.0302      0.00000
    174       6.0917      0.00000
    175       6.2615      0.00000
    176       6.3010      0.00000
    177       6.5861      0.00000
    178       6.6034      0.00000
    179       6.7469      0.00000
    180       6.8534      0.00000
    181       6.9330      0.00000
    182       7.0516      0.00000
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    184       7.2966      0.00000
    185       7.4429      0.00000
    186       7.5849      0.00000
    187       7.6267      0.00000
    188       7.8733      0.00000
    189       7.9660      0.00000
    190       7.9950      0.00000
    191       8.1629      0.00000
    192       8.1965      0.00000
    193       8.3449      0.00000
    194       8.4219      0.00000
    195       8.4662      0.00000
    196       8.5289      0.00000
    197       8.6283      0.00000
    198       8.7014      0.00000
    199       8.7922      0.00000
    200       8.9026      0.00000
    201       9.0015      0.00000
    202       9.1241      0.00000
    203       9.1620      0.00000
    204       9.2240      0.00000
    205       9.2469      0.00000
    206       9.2982      0.00000
    207       9.3232      0.00000
    208       9.5392      0.00000
    209       9.6534      0.00000
    210       9.7187      0.00000
    211       9.9642      0.00000
    212      10.0219      0.00000
    213      10.0678      0.00000
    214      10.0990      0.00000
    215      10.1428      0.00000
    216      10.1589      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0169      2.00000
      2     -21.9939      2.00000
      3     -21.9661      2.00000
      4     -21.9527      2.00000
      5     -21.8769      2.00000
      6     -21.8753      2.00000
      7     -21.8407      2.00000
      8     -21.8354      2.00000
      9     -21.8118      2.00000
     10     -21.8003      2.00000
     11     -21.7838      2.00000
     12     -21.7747      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0319      2.00000
     16     -20.0286      2.00000
     17     -19.7779      2.00000
     18     -19.7494      2.00000
     19     -19.7000      2.00000
     20     -19.6830      2.00000
     21     -19.6018      2.00000
     22     -19.5995      2.00000
     23     -19.5457      2.00000
     24     -19.5450      2.00000
     25     -19.5042      2.00000
     26     -19.4997      2.00000
     27     -19.4684      2.00000
     28     -19.4609      2.00000
     29     -14.4665      2.00000
     30     -14.4648      2.00000
     31     -14.4642      2.00000
     32     -14.4606      2.00000
     33      -9.8349      2.00000
     34      -9.8057      2.00000
     35      -9.7557      2.00000
     36      -9.7152      2.00000
     37      -9.6389      2.00000
     38      -9.6263      2.00000
     39      -9.5856      2.00000
     40      -9.5598      2.00000
     41      -9.3854      2.00000
     42      -9.3000      2.00000
     43      -9.2662      2.00000
     44      -9.2207      2.00000
     45      -8.7161      2.00000
     46      -8.7065      2.00000
     47      -8.5835      2.00000
     48      -8.5763      2.00000
     49      -8.4109      2.00000
     50      -8.3590      2.00000
     51      -8.3023      2.00000
     52      -8.2761      2.00000
     53      -8.2103      2.00000
     54      -8.1344      2.00000
     55      -8.1123      2.00000
     56      -7.9866      2.00000
     57      -7.5372      2.00000
     58      -7.5193      2.00000
     59      -7.4927      2.00000
     60      -7.4690      2.00000
     61      -7.3987      2.00000
     62      -7.3754      2.00000
     63      -7.3625      2.00000
     64      -7.3442      2.00000
     65      -7.0979      2.00000
     66      -7.0908      2.00000
     67      -7.0734      2.00000
     68      -7.0473      2.00000
     69      -6.7521      2.00000
     70      -6.6880      2.00000
     71      -6.6775      2.00000
     72      -6.6437      2.00000
     73      -6.5744      2.00000
     74      -6.5544      2.00000
     75      -6.4763      2.00000
     76      -6.4289      2.00000
     77      -6.3222      2.00000
     78      -6.3088      2.00000
     79      -6.2445      2.00000
     80      -6.1994      2.00000
     81      -5.9880      2.00000
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     83      -5.8106      2.00000
     84      -5.7782      2.00000
     85      -5.6410      2.00000
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     88      -5.5387      2.00000
     89      -5.5029      2.00000
     90      -5.4848      2.00000
     91      -5.4164      2.00000
     92      -5.3643      2.00000
     93      -5.2235      2.00000
     94      -5.1642      2.00000
     95      -5.1190      2.00000
     96      -5.1040      2.00000
     97      -4.8883      2.00000
     98      -4.8298      2.00000
     99      -4.7764      2.00000
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    110      -4.2489      2.00000
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    112      -4.2170      2.00000
    113      -4.1153      2.00000
    114      -4.0412      2.00000
    115      -4.0116      2.00000
    116      -3.8826      2.00000
    117      -3.3346      2.00000
    118      -3.1312      2.00000
    119      -2.9362      2.00000
    120      -2.8813      2.00000
    121      -2.8040      2.00000
    122      -2.7638      2.00000
    123      -2.6223      2.00000
    124      -2.5360      2.00000
    125      -2.4782      2.00000
    126      -2.4230      2.00000
    127      -2.3662      2.00000
    128      -2.3339      2.00000
    129      -2.2978      2.00000
    130      -2.2732      2.00000
    131      -2.2435      2.00000
    132      -2.2119      2.00000
    133      -2.1742      2.00000
    134      -2.1129      2.00000
    135      -2.0781      2.00000
    136      -2.0488      2.00000
    137      -2.0135      2.00000
    138      -1.9906      2.00000
    139      -1.9613      2.00000
    140      -1.9287      2.00000
    141      -1.8617      2.00000
    142      -1.8009      2.00000
    143      -1.7560      2.00000
    144      -1.7389      2.00000
    145      -1.4829      2.00000
    146      -1.4485      2.00000
    147      -1.3482      2.00000
    148      -1.2886      2.00000
    149      -1.2337      2.00000
    150      -1.1689      2.00000
    151      -1.1339      2.00000
    152      -1.1051      2.00000
    153      -0.9558      2.00079
    154      -0.8912      2.01227
    155      -0.8304      2.05779
    156      -0.7746      2.02752
    157       3.5955      0.00000
    158       3.6397      0.00000
    159       3.6999      0.00000
    160       3.7598      0.00000
    161       3.8256      0.00000
    162       3.8741      0.00000
    163       3.9045      0.00000
    164       3.9475      0.00000
    165       4.1301      0.00000
    166       4.2133      0.00000
    167       4.2596      0.00000
    168       4.3307      0.00000
    169       5.0674      0.00000
    170       5.4350      0.00000
    171       5.5033      0.00000
    172       5.7116      0.00000
    173       5.8473      0.00000
    174       5.9898      0.00000
    175       6.0462      0.00000
    176       6.1660      0.00000
    177       6.3459      0.00000
    178       6.3968      0.00000
    179       6.4605      0.00000
    180       6.6044      0.00000
    181       7.0568      0.00000
    182       7.1058      0.00000
    183       7.2683      0.00000
    184       7.3400      0.00000
    185       7.6654      0.00000
    186       7.7639      0.00000
    187       7.8530      0.00000
    188       7.9524      0.00000
    189       8.0370      0.00000
    190       8.0696      0.00000
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    192       8.2210      0.00000
    193       8.3409      0.00000
    194       8.3700      0.00000
    195       8.4287      0.00000
    196       8.4799      0.00000
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    198       8.6652      0.00000
    199       8.8272      0.00000
    200       8.9436      0.00000
    201       9.0515      0.00000
    202       9.1144      0.00000
    203       9.1691      0.00000
    204       9.2757      0.00000
    205       9.3034      0.00000
    206       9.4125      0.00000
    207       9.5110      0.00000
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    210       9.7460      0.00000
    211       9.8149      0.00000
    212       9.8995      0.00000
    213       9.9858      0.00000
    214      10.0360      0.00000
    215      10.1088      0.00000
    216      10.1515      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
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      2     -22.0119      2.00000
      3     -21.9330      2.00000
      4     -21.9311      2.00000
      5     -21.8992      2.00000
      6     -21.8925      2.00000
      7     -21.8298      2.00000
      8     -21.8234      2.00000
      9     -21.8054      2.00000
     10     -21.7982      2.00000
     11     -21.7875      2.00000
     12     -21.7724      2.00000
     13     -20.0362      2.00000
     14     -20.0329      2.00000
     15     -20.0322      2.00000
     16     -20.0284      2.00000
     17     -19.8129      2.00000
     18     -19.7783      2.00000
     19     -19.6547      2.00000
     20     -19.6464      2.00000
     21     -19.6367      2.00000
     22     -19.6313      2.00000
     23     -19.5341      2.00000
     24     -19.5316      2.00000
     25     -19.4973      2.00000
     26     -19.4769      2.00000
     27     -19.4720      2.00000
     28     -19.4670      2.00000
     29     -14.4675      2.00000
     30     -14.4653      2.00000
     31     -14.4636      2.00000
     32     -14.4601      2.00000
     33      -9.8452      2.00000
     34      -9.7944      2.00000
     35      -9.7738      2.00000
     36      -9.7060      2.00000
     37      -9.6748      2.00000
     38      -9.6381      2.00000
     39      -9.5738      2.00000
     40      -9.5273      2.00000
     41      -9.4227      2.00000
     42      -9.2925      2.00000
     43      -9.2460      2.00000
     44      -9.2046      2.00000
     45      -8.7067      2.00000
     46      -8.6962      2.00000
     47      -8.5778      2.00000
     48      -8.5737      2.00000
     49      -8.4445      2.00000
     50      -8.4285      2.00000
     51      -8.2639      2.00000
     52      -8.2574      2.00000
     53      -8.2107      2.00000
     54      -8.1834      2.00000
     55      -8.0534      2.00000
     56      -7.9371      2.00000
     57      -7.5536      2.00000
     58      -7.5178      2.00000
     59      -7.4885      2.00000
     60      -7.4613      2.00000
     61      -7.4230      2.00000
     62      -7.3793      2.00000
     63      -7.3580      2.00000
     64      -7.3421      2.00000
     65      -7.1011      2.00000
     66      -7.0987      2.00000
     67      -7.0727      2.00000
     68      -7.0367      2.00000
     69      -6.7313      2.00000
     70      -6.6749      2.00000
     71      -6.6699      2.00000
     72      -6.6213      2.00000
     73      -6.5951      2.00000
     74      -6.5836      2.00000
     75      -6.4886      2.00000
     76      -6.4865      2.00000
     77      -6.3044      2.00000
     78      -6.2997      2.00000
     79      -6.2247      2.00000
     80      -6.2172      2.00000
     81      -6.0014      2.00000
     82      -5.9203      2.00000
     83      -5.7775      2.00000
     84      -5.7506      2.00000
     85      -5.6536      2.00000
     86      -5.5924      2.00000
     87      -5.5791      2.00000
     88      -5.5465      2.00000
     89      -5.5103      2.00000
     90      -5.4591      2.00000
     91      -5.4118      2.00000
     92      -5.3721      2.00000
     93      -5.2123      2.00000
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     95      -5.0997      2.00000
     96      -5.0971      2.00000
     97      -4.8525      2.00000
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     99      -4.7708      2.00000
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    153      -1.0065      2.00005
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    157       3.5480      0.00000
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    190       8.0565      0.00000
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    207       9.5541      0.00000
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    209       9.7509      0.00000
    210       9.8051      0.00000
    211       9.8849      0.00000
    212       9.9222      0.00000
    213       9.9904      0.00000
    214      10.0906      0.00000
    215      10.1251      0.00000
    216      10.2163      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0169      2.00000
      2     -21.9940      2.00000
      3     -21.9659      2.00000
      4     -21.9528      2.00000
      5     -21.8778      2.00000
      6     -21.8742      2.00000
      7     -21.8427      2.00000
      8     -21.8335      2.00000
      9     -21.8108      2.00000
     10     -21.8012      2.00000
     11     -21.7849      2.00000
     12     -21.7738      2.00000
     13     -20.0351      2.00000
     14     -20.0334      2.00000
     15     -20.0321      2.00000
     16     -20.0284      2.00000
     17     -19.7778      2.00000
     18     -19.7496      2.00000
     19     -19.6998      2.00000
     20     -19.6831      2.00000
     21     -19.6020      2.00000
     22     -19.5992      2.00000
     23     -19.5470      2.00000
     24     -19.5440      2.00000
     25     -19.5036      2.00000
     26     -19.5001      2.00000
     27     -19.4685      2.00000
     28     -19.4608      2.00000
     29     -14.4665      2.00000
     30     -14.4646      2.00000
     31     -14.4643      2.00000
     32     -14.4606      2.00000
     33      -9.8354      2.00000
     34      -9.8051      2.00000
     35      -9.7554      2.00000
     36      -9.7154      2.00000
     37      -9.6386      2.00000
     38      -9.6266      2.00000
     39      -9.5859      2.00000
     40      -9.5596      2.00000
     41      -9.3854      2.00000
     42      -9.2998      2.00000
     43      -9.2660      2.00000
     44      -9.2209      2.00000
     45      -8.7163      2.00000
     46      -8.7066      2.00000
     47      -8.5831      2.00000
     48      -8.5764      2.00000
     49      -8.4109      2.00000
     50      -8.3584      2.00000
     51      -8.3022      2.00000
     52      -8.2769      2.00000
     53      -8.2107      2.00000
     54      -8.1335      2.00000
     55      -8.1128      2.00000
     56      -7.9866      2.00000
     57      -7.5371      2.00000
     58      -7.5194      2.00000
     59      -7.4927      2.00000
     60      -7.4694      2.00000
     61      -7.3985      2.00000
     62      -7.3758      2.00000
     63      -7.3615      2.00000
     64      -7.3447      2.00000
     65      -7.0960      2.00000
     66      -7.0905      2.00000
     67      -7.0763      2.00000
     68      -7.0465      2.00000
     69      -6.7523      2.00000
     70      -6.6882      2.00000
     71      -6.6762      2.00000
     72      -6.6443      2.00000
     73      -6.5742      2.00000
     74      -6.5550      2.00000
     75      -6.4757      2.00000
     76      -6.4296      2.00000
     77      -6.3222      2.00000
     78      -6.3088      2.00000
     79      -6.2437      2.00000
     80      -6.2001      2.00000
     81      -5.9876      2.00000
     82      -5.9265      2.00000
     83      -5.8106      2.00000
     84      -5.7785      2.00000
     85      -5.6409      2.00000
     86      -5.6083      2.00000
     87      -5.5734      2.00000
     88      -5.5390      2.00000
     89      -5.5022      2.00000
     90      -5.4835      2.00000
     91      -5.4163      2.00000
     92      -5.3651      2.00000
     93      -5.2239      2.00000
     94      -5.1640      2.00000
     95      -5.1185      2.00000
     96      -5.1045      2.00000
     97      -4.8880      2.00000
     98      -4.8301      2.00000
     99      -4.7764      2.00000
    100      -4.7385      2.00000
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    138      -1.9913      2.00000
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    140      -1.9287      2.00000
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    154      -0.8917      2.01203
    155      -0.8303      2.05784
    156      -0.7744      2.02683
    157       3.5952      0.00000
    158       3.6394      0.00000
    159       3.7000      0.00000
    160       3.7611      0.00000
    161       3.8256      0.00000
    162       3.8742      0.00000
    163       3.9042      0.00000
    164       3.9467      0.00000
    165       4.1286      0.00000
    166       4.2142      0.00000
    167       4.2617      0.00000
    168       4.3293      0.00000
    169       5.0677      0.00000
    170       5.4351      0.00000
    171       5.5026      0.00000
    172       5.7116      0.00000
    173       5.8460      0.00000
    174       5.9912      0.00000
    175       6.0472      0.00000
    176       6.1658      0.00000
    177       6.3458      0.00000
    178       6.3963      0.00000
    179       6.4609      0.00000
    180       6.6042      0.00000
    181       7.0552      0.00000
    182       7.1066      0.00000
    183       7.2677      0.00000
    184       7.3406      0.00000
    185       7.6650      0.00000
    186       7.7638      0.00000
    187       7.8542      0.00000
    188       7.9518      0.00000
    189       8.0373      0.00000
    190       8.0696      0.00000
    191       8.1408      0.00000
    192       8.2209      0.00000
    193       8.3421      0.00000
    194       8.3692      0.00000
    195       8.4288      0.00000
    196       8.4790      0.00000
    197       8.6127      0.00000
    198       8.6657      0.00000
    199       8.8268      0.00000
    200       8.9438      0.00000
    201       9.0517      0.00000
    202       9.1142      0.00000
    203       9.1678      0.00000
    204       9.2751      0.00000
    205       9.3040      0.00000
    206       9.4131      0.00000
    207       9.5114      0.00000
    208       9.5721      0.00000
    209       9.6606      0.00000
    210       9.7460      0.00000
    211       9.8162      0.00000
    212       9.9020      0.00000
    213       9.9857      0.00000
    214      10.0324      0.00000
    215      10.1087      0.00000
    216      10.1510      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9659      2.00000
      4     -21.9525      2.00000
      5     -21.8766      2.00000
      6     -21.8758      2.00000
      7     -21.8420      2.00000
      8     -21.8345      2.00000
      9     -21.8111      2.00000
     10     -21.8005      2.00000
     11     -21.7839      2.00000
     12     -21.7747      2.00000
     13     -20.0352      2.00000
     14     -20.0334      2.00000
     15     -20.0321      2.00000
     16     -20.0284      2.00000
     17     -19.7782      2.00000
     18     -19.7495      2.00000
     19     -19.6995      2.00000
     20     -19.6825      2.00000
     21     -19.6023      2.00000
     22     -19.5995      2.00000
     23     -19.5472      2.00000
     24     -19.5440      2.00000
     25     -19.5057      2.00000
     26     -19.4978      2.00000
     27     -19.4654      2.00000
     28     -19.4638      2.00000
     29     -14.4665      2.00000
     30     -14.4647      2.00000
     31     -14.4643      2.00000
     32     -14.4606      2.00000
     33      -9.8354      2.00000
     34      -9.8050      2.00000
     35      -9.7554      2.00000
     36      -9.7157      2.00000
     37      -9.6387      2.00000
     38      -9.6268      2.00000
     39      -9.5853      2.00000
     40      -9.5598      2.00000
     41      -9.3853      2.00000
     42      -9.2995      2.00000
     43      -9.2667      2.00000
     44      -9.2208      2.00000
     45      -8.7181      2.00000
     46      -8.7048      2.00000
     47      -8.5847      2.00000
     48      -8.5746      2.00000
     49      -8.4107      2.00000
     50      -8.3601      2.00000
     51      -8.3014      2.00000
     52      -8.2766      2.00000
     53      -8.2090      2.00000
     54      -8.1347      2.00000
     55      -8.1128      2.00000
     56      -7.9857      2.00000
     57      -7.5386      2.00000
     58      -7.5194      2.00000
     59      -7.4923      2.00000
     60      -7.4689      2.00000
     61      -7.3984      2.00000
     62      -7.3755      2.00000
     63      -7.3633      2.00000
     64      -7.3436      2.00000
     65      -7.0971      2.00000
     66      -7.0904      2.00000
     67      -7.0757      2.00000
     68      -7.0461      2.00000
     69      -6.7522      2.00000
     70      -6.6884      2.00000
     71      -6.6775      2.00000
     72      -6.6449      2.00000
     73      -6.5736      2.00000
     74      -6.5544      2.00000
     75      -6.4758      2.00000
     76      -6.4293      2.00000
     77      -6.3224      2.00000
     78      -6.3061      2.00000
     79      -6.2443      2.00000
     80      -6.2019      2.00000
     81      -5.9882      2.00000
     82      -5.9258      2.00000
     83      -5.8109      2.00000
     84      -5.7780      2.00000
     85      -5.6408      2.00000
     86      -5.6074      2.00000
     87      -5.5739      2.00000
     88      -5.5398      2.00000
     89      -5.5022      2.00000
     90      -5.4836      2.00000
     91      -5.4166      2.00000
     92      -5.3650      2.00000
     93      -5.2232      2.00000
     94      -5.1640      2.00000
     95      -5.1189      2.00000
     96      -5.1045      2.00000
     97      -4.8882      2.00000
     98      -4.8299      2.00000
     99      -4.7762      2.00000
    100      -4.7385      2.00000
    101      -4.6969      2.00000
    102      -4.6695      2.00000
    103      -4.6258      2.00000
    104      -4.6134      2.00000
    105      -4.5835      2.00000
    106      -4.5141      2.00000
    107      -4.4630      2.00000
    108      -4.4265      2.00000
    109      -4.2664      2.00000
    110      -4.2487      2.00000
    111      -4.2411      2.00000
    112      -4.2177      2.00000
    113      -4.1158      2.00000
    114      -4.0413      2.00000
    115      -4.0116      2.00000
    116      -3.8820      2.00000
    117      -3.3347      2.00000
    118      -3.1314      2.00000
    119      -2.9352      2.00000
    120      -2.8808      2.00000
    121      -2.8044      2.00000
    122      -2.7640      2.00000
    123      -2.6218      2.00000
    124      -2.5366      2.00000
    125      -2.4782      2.00000
    126      -2.4237      2.00000
    127      -2.3660      2.00000
    128      -2.3333      2.00000
    129      -2.2975      2.00000
    130      -2.2731      2.00000
    131      -2.2435      2.00000
    132      -2.2122      2.00000
    133      -2.1756      2.00000
    134      -2.1125      2.00000
    135      -2.0785      2.00000
    136      -2.0497      2.00000
    137      -2.0129      2.00000
    138      -1.9915      2.00000
    139      -1.9612      2.00000
    140      -1.9284      2.00000
    141      -1.8617      2.00000
    142      -1.8005      2.00000
    143      -1.7554      2.00000
    144      -1.7387      2.00000
    145      -1.4830      2.00000
    146      -1.4485      2.00000
    147      -1.3476      2.00000
    148      -1.2883      2.00000
    149      -1.2344      2.00000
    150      -1.1690      2.00000
    151      -1.1335      2.00000
    152      -1.1050      2.00000
    153      -0.9557      2.00080
    154      -0.8920      2.01193
    155      -0.8301      2.05801
    156      -0.7746      2.02752
    157       3.5942      0.00000
    158       3.6404      0.00000
    159       3.7014      0.00000
    160       3.7600      0.00000
    161       3.8238      0.00000
    162       3.8761      0.00000
    163       3.9043      0.00000
    164       3.9463      0.00000
    165       4.1282      0.00000
    166       4.2137      0.00000
    167       4.2625      0.00000
    168       4.3291      0.00000
    169       5.0675      0.00000
    170       5.4351      0.00000
    171       5.5024      0.00000
    172       5.7122      0.00000
    173       5.8469      0.00000
    174       5.9907      0.00000
    175       6.0462      0.00000
    176       6.1665      0.00000
    177       6.3445      0.00000
    178       6.3968      0.00000
    179       6.4614      0.00000
    180       6.6040      0.00000
    181       7.0564      0.00000
    182       7.1049      0.00000
    183       7.2687      0.00000
    184       7.3408      0.00000
    185       7.6650      0.00000
    186       7.7645      0.00000
    187       7.8534      0.00000
    188       7.9514      0.00000
    189       8.0366      0.00000
    190       8.0698      0.00000
    191       8.1402      0.00000
    192       8.2220      0.00000
    193       8.3412      0.00000
    194       8.3702      0.00000
    195       8.4281      0.00000
    196       8.4800      0.00000
    197       8.6136      0.00000
    198       8.6646      0.00000
    199       8.8267      0.00000
    200       8.9434      0.00000
    201       9.0516      0.00000
    202       9.1147      0.00000
    203       9.1683      0.00000
    204       9.2755      0.00000
    205       9.3038      0.00000
    206       9.4121      0.00000
    207       9.5114      0.00000
    208       9.5722      0.00000
    209       9.6617      0.00000
    210       9.7457      0.00000
    211       9.8155      0.00000
    212       9.8992      0.00000
    213       9.9861      0.00000
    214      10.0338      0.00000
    215      10.1096      0.00000
    216      10.1529      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.968 -15.843   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.843  19.381  -0.128  -0.047  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.512  -0.017  -0.070  11.626   0.022   0.094
  0.037  -0.047  -0.017  -9.410  -0.030   0.022  11.490   0.040
  0.031  -0.039  -0.070  -0.030  -9.406   0.094   0.040  11.484
 -0.127   0.162  11.626   0.022   0.094 -14.100  -0.029  -0.126
 -0.046   0.059   0.022  11.490   0.040  -0.029 -13.917  -0.054
 -0.039   0.049   0.094   0.040  11.484  -0.126  -0.054 -13.909
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.017   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.017   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.553   0.000   5.123
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.705   0.000   2.578
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.260  39.663 249.866

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.77: real time    3.77
    STRESS:  cpu time    7.52: real time    7.53
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3836.72941 -2966.22260 -3817.11579    -0.87563     0.09109    -1.47377
  Hartree  3195.33652  3660.19576  3276.17598    -0.40730     0.22008    -0.66816
  E(xc)   -1437.39150 -1434.99046 -1436.86544    -0.00052    -0.00020    -0.00196
  Local   -3192.13410 -4498.10226 -3312.46879     1.18490    -0.34038     2.05221
  n-local  -948.31988  -979.41155  -965.25944    -0.01056    -0.00063     0.00997
  augment   313.69099   319.29742   317.86305     0.00600     0.00168     0.00502
  Kinetic  5261.13298  5254.22909  5293.24562     0.09193     0.02069     0.10618
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.77934     0.18914     0.76893    -0.01117    -0.00768     0.02948
  in kB       1.63403     0.39657     1.61220    -0.02342    -0.01611     0.06182
  external pressure =        1.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.128E+03   -.119E+02 -.398E+02 -.145E+02   -.165E-02 -.233E-02 -.393E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.287E-04 0.694E-03 0.380E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.128E+03   -.119E+02 0.398E+02 -.145E+02   -.758E-03 -.119E-02 -.417E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.344E-03 -.430E-03 0.422E-02
   0.830E+02 -.978E+02 -.106E+03   -.122E+03 0.903E+02 0.118E+03   0.390E+02 0.745E+01 -.120E+02   0.346E-02 0.497E-02 0.347E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.627E-03 0.516E-04 0.419E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.105E-02 -.956E-03 -.399E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.647E-04 0.944E-03 0.378E-02
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.754E-03 0.452E-03 -.305E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.459E-03 -.831E-03 0.296E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.768E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.504E-03 0.107E-02 -.364E-02
   0.758E+02 -.889E+02 0.125E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.460E-03 -.117E-02 0.427E-02
   -.641E+02 -.754E+02 0.128E+03   0.471E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.574E-03 0.902E-04 -.426E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.997E-03 -.189E-03 0.312E-02
   -.642E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.346E-03 0.892E-04 -.327E-02
   0.641E+02 -.753E+02 0.128E+03   -.471E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.106E-02 -.613E-03 0.393E-02
   -.820E+02 -.160E+03 -.479E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.787E-03 0.414E-03 -.322E-02
   0.820E+02 0.160E+03 -.491E+01   -.913E+02 -.183E+03 -.286E+02   0.931E+01 0.228E+02 0.335E+02   0.264E-03 -.431E-03 0.337E-02
   -.819E+02 0.160E+03 -.473E+01   0.912E+02 -.183E+03 -.288E+02   -.931E+01 0.228E+02 0.335E+02   0.117E-03 0.902E-03 -.406E-02
   0.819E+02 -.160E+03 -.493E+01   -.913E+02 0.183E+03 -.286E+02   0.931E+01 -.228E+02 0.335E+02   -.518E-03 0.167E-03 0.327E-02
   0.994E+01 -.161E+03 0.412E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.339E+02   0.242E-03 0.485E-03 0.101E-02
   -.990E+01 0.161E+03 0.412E+01   0.197E+02 -.185E+03 0.297E+02   -.984E+01 0.245E+02 -.338E+02   0.306E-04 -.506E-03 -.101E-02
   0.998E+01 0.161E+03 0.408E+01   -.198E+02 -.185E+03 0.298E+02   0.983E+01 0.245E+02 -.338E+02   -.171E-03 0.130E-02 0.186E-02
   -.101E+02 -.161E+03 0.391E+01   0.200E+02 0.186E+03 0.299E+02   -.983E+01 -.245E+02 -.338E+02   -.349E-03 0.175E-03 -.146E-02
   -.580E+02 0.813E+02 0.421E+02   0.623E+02 -.863E+02 -.460E+02   -.437E+01 0.495E+01 0.400E+01   0.570E-03 0.520E-03 -.159E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.174E-03 0.431E-03 0.264E-02
   -.588E+02 -.811E+02 0.411E+02   0.632E+02 0.861E+02 -.451E+02   -.439E+01 -.493E+01 0.395E+01   -.556E-03 -.743E-03 -.276E-02
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.449E+02   0.439E+01 0.494E+01 0.395E+01   0.307E-03 0.352E-03 0.272E-02
   0.425E+02 0.387E+02 -.920E+02   -.455E+02 -.422E+02 0.984E+02   0.300E+01 0.343E+01 -.637E+01   0.273E-03 0.501E-03 -.257E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.211E-03 -.467E-03 0.247E-02
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.984E+02   0.300E+01 -.343E+01 -.637E+01   -.117E-03 0.620E-03 -.266E-02
   -.425E+02 0.388E+02 -.922E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.636E+01   0.325E-03 -.432E-03 0.269E-02
   -.271E+02 0.110E+03 -.467E+01   0.274E+02 -.118E+03 0.452E+01   -.289E+00 0.777E+01 0.151E+00   -.287E-03 0.366E-03 -.736E-03
   0.271E+02 -.110E+03 -.471E+01   -.274E+02 0.118E+03 0.456E+01   0.290E+00 -.777E+01 0.151E+00   -.168E-04 -.376E-04 0.882E-03
   -.270E+02 -.110E+03 -.470E+01   0.273E+02 0.118E+03 0.456E+01   -.290E+00 -.778E+01 0.151E+00   -.971E-04 -.551E-04 -.845E-03
   0.270E+02 0.110E+03 -.475E+01   -.273E+02 -.118E+03 0.459E+01   0.290E+00 0.777E+01 0.153E+00   -.121E-03 -.113E-03 0.113E-02
   -.326E+02 0.360E+02 0.225E+02   0.357E+02 -.397E+02 -.254E+02   -.316E+01 0.372E+01 0.292E+01   0.372E-03 -.144E-03 -.628E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.691E-05 0.518E-04 0.644E-03
   -.327E+02 -.360E+02 0.225E+02   0.359E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.818E-04 -.112E-03 -.799E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.122E-03 0.206E-03 0.809E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.504E+02   0.222E+01 0.247E+01 -.466E+01   0.130E-03 0.140E-03 -.744E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.312E-04 -.144E-03 0.711E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.504E+02   0.222E+01 -.247E+01 -.466E+01   -.109E-03 0.231E-03 -.740E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.434E-04 -.946E-04 0.757E-03
   -.710E+01 0.548E+02 -.741E+00   0.741E+01 -.604E+02 0.644E+00   -.312E+00 0.569E+01 0.944E-01   -.534E-04 -.580E-04 -.235E-03
   0.710E+01 -.548E+02 -.750E+00   -.741E+01 0.604E+02 0.652E+00   0.312E+00 -.569E+01 0.947E-01   -.117E-04 0.327E-04 0.276E-03
   -.706E+01 -.547E+02 -.791E+00   0.737E+01 0.604E+02 0.692E+00   -.312E+00 -.569E+01 0.953E-01   -.396E-04 -.138E-03 -.220E-03
   0.709E+01 0.548E+02 -.754E+00   -.740E+01 -.604E+02 0.656E+00   0.312E+00 0.569E+01 0.947E-01   -.990E-05 -.804E-05 0.278E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.119E-03 0.753E-04 -.597E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.890E-05 -.153E-03 0.493E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.455E-04 0.154E-03 -.466E-03
   0.117E+02 -.278E+02 0.234E+02   -.123E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.482E-04 -.643E-04 0.459E-03
   0.365E+01 0.242E+02 0.305E+02   -.293E+01 -.288E+02 -.352E+02   -.727E+00 0.464E+01 0.479E+01   0.166E-03 0.940E-05 -.589E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.352E+02   0.728E+00 -.464E+01 0.479E+01   0.927E-05 0.322E-04 0.581E-03
   0.360E+01 -.243E+02 0.305E+02   -.287E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.408E-04 -.347E-04 -.599E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.352E+02   0.728E+00 0.464E+01 0.479E+01   0.457E-04 0.488E-04 0.529E-03
   -.389E+02 0.776E+00 -.191E+02   0.436E+02 -.177E+01 0.237E+02   -.472E+01 0.994E+00 -.457E+01   0.149E-03 -.674E-04 -.142E-03
   0.389E+02 -.796E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.428E-04 -.258E-04 0.347E-04
   -.389E+02 -.799E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.857E-04 0.632E-05 -.487E-04
   0.389E+02 0.793E+00 -.191E+02   -.436E+02 -.178E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.315E-04 -.216E-04 0.184E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.182E-03 0.168E-03 0.204E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.322E+02   -.832E+00 0.615E+01 -.346E+01   -.553E-04 -.117E-03 -.162E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.111E-03 0.726E-04 0.116E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.766E-05 -.786E-04 -.328E-04
   0.157E+02 0.323E+02 -.306E+02   -.153E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.138E-03 -.143E-03 0.262E-03
   -.157E+02 -.323E+02 -.306E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.366E-05 0.920E-04 -.212E-03
   0.157E+02 -.323E+02 -.306E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.138E-03 -.980E-04 0.146E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.373E-04 0.570E-04 -.726E-04
   -.510E+02 0.139E+00 0.463E+02   0.560E+02 0.303E+00 -.492E+02   -.495E+01 -.436E+00 0.296E+01   0.378E-03 -.105E-02 -.268E-02
   0.511E+02 -.325E+00 0.463E+02   -.560E+02 -.135E+00 -.492E+02   0.495E+01 0.465E+00 0.294E+01   0.109E-03 -.262E-03 0.155E-02
   -.511E+02 -.333E+00 0.464E+02   0.561E+02 -.128E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   -.101E-04 0.182E-03 -.160E-02
   0.511E+02 0.332E+00 0.463E+02   -.561E+02 0.128E+00 -.492E+02   0.495E+01 -.466E+00 0.294E+01   0.953E-04 -.829E-04 0.162E-02
   0.140E+03 0.200E+02 0.401E+01   -.168E+03 -.250E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.188E-04 -.119E-03 -.508E-03
   -.140E+03 -.200E+02 0.396E+01   0.168E+03 0.250E+02 -.195E+02   -.275E+02 -.497E+01 0.156E+02   0.627E-04 -.652E-05 0.450E-03
   0.140E+03 -.201E+02 0.402E+01   -.168E+03 0.250E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.689E-03 -.503E-04 -.532E-03
   -.140E+03 0.201E+02 0.402E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.272E-03 -.107E-04 0.609E-03
   -.310E+02 0.558E+01 -.975E+00   0.303E+02 -.572E+01 0.861E+00   0.640E+00 0.142E+00 0.117E+00   0.187E-03 0.897E-03 -.834E-02
   0.310E+02 -.556E+01 -.123E+01   -.303E+02 0.570E+01 0.110E+01   -.641E+00 -.145E+00 0.116E+00   0.137E-02 0.529E-03 0.820E-02
   -.314E+02 -.631E+01 -.565E+00   0.307E+02 0.645E+01 0.487E+00   0.655E+00 -.134E+00 0.915E-01   -.347E-02 -.293E-02 -.104E-01
   0.310E+02 0.557E+01 -.127E+01   -.304E+02 -.571E+01 0.114E+01   -.643E+00 0.147E+00 0.122E+00   -.146E-02 -.561E-03 0.100E-01
 -----------------------------------------------------------------------------------------------
   0.119E+00 -.491E-01 -.867E+02   -.124E-12 -.506E-12 0.957E-13   -.118E+00 0.494E-01 0.866E+02   -.266E-03 0.509E-03 0.713E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.001326     -0.004937     -0.015398
      5.85174      4.41008      7.77832         0.008224     -0.001093      0.003115
      7.23227      0.58482      2.05292        -0.009365      0.000599      0.001259
      1.49040      7.06570      7.77832         0.008514      0.000874      0.002629
      1.17849      1.78907      2.04470         0.080996      0.000532     -0.060012
      7.54419      5.86146      7.76259         0.001871     -0.006518      0.003114
      5.53982      2.03619      2.03720        -0.003212     -0.006088      0.002823
      3.18285      5.61433      7.76259         0.002582      0.006456      0.002043
      3.88750      5.58035      0.47905        -0.003003      0.002323     -0.001504
      4.83517      2.07017      6.20445         0.001126     -0.001031     -0.001110
      8.24884      5.89543      0.47905        -0.001354     -0.001610     -0.001156
      0.47384      1.75509      6.20445         0.001933      0.001234     -0.000931
      2.19921      7.04183      0.44383         0.001764      0.002672     -0.000726
      6.52346      0.60869      6.16923        -0.003227      0.000415     -0.000582
      6.56055      4.43396      0.44383         0.002953      0.000122     -0.000580
      2.16213      3.21657      6.16923        -0.002369     -0.000277     -0.000538
      4.95944      4.93485      3.06032         0.001698     -0.004609     -0.006214
      3.76324      2.71567      8.78572        -0.001885      0.004638     -0.005800
      0.59810      6.54093      3.06032         0.001643      0.003690     -0.006222
      8.12457      1.10959      8.78572        -0.001685     -0.004894     -0.003731
      4.40000      4.87738      5.22096         0.000123     -0.006596      0.001713
      4.32268      2.77314     10.94636        -0.000102      0.005497      0.003364
      0.03866      6.59841      5.22096        -0.000471      0.004930      0.004547
      8.68401      1.05212     10.94636         0.003144     -0.004025      0.007035
      2.37244      2.12406      1.73943        -0.061575     -0.014044      0.059214
      6.35023      5.52646      7.46483        -0.014403      0.016530     -0.013988
      6.73378      1.70120      1.73943         0.015740      0.014705     -0.013248
      1.98889      5.94933      7.46483        -0.015126     -0.016490     -0.014470
      2.81168      6.04831      0.95156        -0.004215     -0.008733      0.013833
      5.91099      1.60222      6.67695         0.005657      0.007274      0.012952
      7.17302      5.42748      0.95156        -0.005299      0.007432      0.013251
      1.54966      2.22304      6.67695         0.005090     -0.007586      0.012819
      4.70718      4.30298      4.13649        -0.000945      0.014622      0.006043
      4.01549      3.34754      9.86189         0.000543     -0.014516      0.004120
      0.34584      7.17281      4.13649        -0.000874     -0.012188      0.004801
      8.37683      0.47772      9.86189         0.000449      0.013688      0.002576
      2.98832      1.39735      1.17067        -0.018274      0.001973     -0.006698
      5.73435      6.25318      6.89606         0.000984     -0.002184      0.001010
      7.34966      2.42791      1.17067        -0.001189     -0.002004      0.001146
      1.37301      5.22261      6.89606         0.000999      0.002209      0.000936
      2.37727      5.57205      1.85315        -0.000020      0.001460     -0.000495
      6.34540      2.07847      7.57855        -0.000317     -0.001099     -0.000558
      6.73861      5.90374      1.85315         0.000372     -0.001141     -0.000560
      1.98406      1.74679      7.57855        -0.000224      0.001046     -0.000611
      4.76269      3.19589      4.11436        -0.000158      0.000852     -0.001173
      3.95998      4.45464      9.83976         0.000263     -0.000946     -0.001263
      0.40136      0.62937      4.11436         0.000260     -0.001875     -0.001969
      8.32132      7.02115      9.83976         0.000179      0.001070     -0.001104
      0.71609      4.85159      3.46300        -0.001137      0.001898      0.003301
      8.00658      2.79893      9.18840         0.000740     -0.002324      0.001245
      5.07743      6.62420      3.46300        -0.000681     -0.002162      0.001495
      3.64524      1.02633      9.18840         0.000730      0.002449      0.001236
      0.74117      3.15247      3.13074        -0.000093     -0.000998      0.006540
      7.98150      4.49805      8.85614         0.002830     -0.007359      0.007570
      5.10251      0.67279      3.13074        -0.002628     -0.007896      0.008250
      3.62016      6.97773      8.85614         0.002727      0.007386      0.007600
      1.38574      3.72703      4.60455        -0.003792      0.002881     -0.008159
      7.33694      3.92350     10.32994         0.002672     -0.002600     -0.006873
      5.74708      0.09823      4.60455        -0.002491     -0.002724     -0.007123
      2.97560      7.55229     10.32994         0.002862      0.002586     -0.007397
      7.95018      4.68042      4.99747         0.003368     -0.004140     -0.001249
      0.77249      2.97011     10.72287        -0.003627      0.003896     -0.002145
      3.58884      6.79537      4.99747         0.003636      0.004011     -0.001631
      5.13383      0.85515     10.72287        -0.003409     -0.003794     -0.001758
      8.13240      3.03149      5.17369        -0.000691      0.007046     -0.004259
      0.59027      4.61903     10.89909         0.000568     -0.006498     -0.003835
      3.77106      0.79377      5.17369        -0.000853     -0.006850     -0.004049
      4.95161      6.85675     10.89909         0.000759      0.006668     -0.003969
      0.63090      3.88174      3.88237         0.008430      0.004564      0.002968
      8.09177      3.76879      9.60776        -0.009078      0.005054     -0.001274
      4.99224      7.59405      3.88237         0.009439      0.005251     -0.001373
      3.73043      0.05648      9.60776        -0.009264     -0.005288     -0.001104
      8.04581      3.79255      4.47702        -0.010756     -0.003554      0.003755
      0.67686      3.85797     10.20242         0.010356      0.004094      0.003677
      3.68447      0.03271      4.47702        -0.010317      0.003822      0.003784
      5.03820      7.61781     10.20242         0.010458     -0.004098      0.003286
      4.72373      3.82033      1.26521         0.001680      0.001591     -0.002344
      3.99894      3.83020      6.99060        -0.000978     -0.000742     -0.002040
      0.36239      0.00493      1.26521         0.002175      0.005175      0.005734
      8.36028      7.64559      6.99060        -0.000127      0.000297     -0.003560
 -----------------------------------------------------------------------------------
    total drift:                                0.000099      0.000803     -0.155852


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62169070 eV

  energy  without entropy=     -482.63893072  energy(sigma->0) =     -482.62743737

 d Force = 0.2656953E-03[-0.446E-03, 0.977E-03]  d Energy = 0.2505370E-03 0.152E-04
 d Force = 0.1567417E+01[ 0.156E+01, 0.158E+01]  d Ewald  = 0.1567408E+01 0.844E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  12/ 66
  Displacement:        1/  2
  Total:              23/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.91: real time    0.91
     LOOP+:  cpu time   40.43: real time   40.52


----------------------------------------- Iteration   25(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.01
     EDDAV:  cpu time    4.78: real time    4.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.88: real time    4.88

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.1482365E-03  (-0.8991245E-01)
 number of electron     312.0020684 magnetization 
 augmentation part       51.5881414 magnetization 

 Broyden mixing:
  rms(total) = 0.14048E-01    rms(broyden)= 0.13972E-01
  rms(prec ) = 0.16119E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.23278474
  -Hartree energ DENC   =    -10133.17620993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33771458
  PAW double counting   =     28139.70955253   -28900.84324941
  entropy T*S    EENTRO =         0.01731957
  eigenvalues    EBANDS =     -2544.82308387
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62154279 eV

  energy without entropy =     -482.63886236  energy(sigma->0) =     -482.62731598


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   2)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.43: real time    5.44
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.51: real time    5.53

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.2569632E-03  (-0.5984973E-03)
 number of electron     312.0020684 magnetization 
 augmentation part       51.5875656 magnetization 

 Broyden mixing:
  rms(total) = 0.79482E-02    rms(broyden)= 0.79421E-02
  rms(prec ) = 0.91904E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6382
  1.6382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.23278474
  -Hartree energ DENC   =    -10133.27290900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34318970
  PAW double counting   =     28141.91030230   -28903.05064327
  entropy T*S    EENTRO =         0.01728356
  eigenvalues    EBANDS =     -2544.72543679
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62179975 eV

  energy without entropy =     -482.63908331  energy(sigma->0) =     -482.62756094


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.79: real time    5.80
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.87: real time    5.88

 eigenvalue-minimisations  :  4824
 total energy-change (2. order) : 0.1161120E-03  (-0.3532487E-04)
 number of electron     312.0020684 magnetization 
 augmentation part       51.5874325 magnetization 

 Broyden mixing:
  rms(total) = 0.21983E-02    rms(broyden)= 0.21964E-02
  rms(prec ) = 0.25225E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5004
  0.9450  2.0558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.23278474
  -Hartree energ DENC   =    -10133.32944727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34531202
  PAW double counting   =     28143.31258621   -28904.45869240
  entropy T*S    EENTRO =         0.01724979
  eigenvalues    EBANDS =     -2544.66510573
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62168364 eV

  energy without entropy =     -482.63893343  energy(sigma->0) =     -482.62743357


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.50: real time    5.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.58: real time    5.59

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) :-0.4673831E-05  (-0.9288719E-05)
 number of electron     312.0020684 magnetization 
 augmentation part       51.5874704 magnetization 

 Broyden mixing:
  rms(total) = 0.12076E-02    rms(broyden)= 0.12071E-02
  rms(prec ) = 0.14167E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3285
  2.0545  0.9655  0.9655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.23278474
  -Hartree energ DENC   =    -10133.33185125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34491055
  PAW double counting   =     28143.65808219   -28904.80607486
  entropy T*S    EENTRO =         0.01724216
  eigenvalues    EBANDS =     -2544.66041084
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62168831 eV

  energy without entropy =     -482.63893047  energy(sigma->0) =     -482.62743570


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.92: real time    5.92
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.96: real time    5.98

 eigenvalue-minimisations  :  5040
 total energy-change (2. order) : 0.9202049E-06  (-0.7660312E-06)
 number of electron     312.0020684 magnetization 
 augmentation part       51.5874704 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.23278474
  -Hartree energ DENC   =    -10133.33138983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34480461
  PAW double counting   =     28143.82191646   -28904.96880923
  entropy T*S    EENTRO =         0.01724480
  eigenvalues    EBANDS =     -2544.66186795
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62168739 eV

  energy without entropy =     -482.63893220  energy(sigma->0) =     -482.62743566


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8643
   2-  1s   -505.8691
   3-  1s   -505.8692
   4-  1s   -505.8692
   5-  1s   -506.0276
   6-  1s   -506.0270
   7-  1s   -506.0264
   8-  1s   -506.0269
   9-  1s   -506.0311
  10-  1s   -506.0320
  11-  1s   -506.0320
  12-  1s   -506.0329
  13-  1s   -506.1450
  14-  1s   -506.1470
  15-  1s   -506.1468
  16-  1s   -506.1478
  17-  1s   -505.9736
  18-  1s   -505.9737
  19-  1s   -505.9765
  20-  1s   -505.9728
  21-  1s   -505.9163
  22-  1s   -505.9156
  23-  1s   -505.9188
  24-  1s   -505.9135
  25-  1s   -267.2493
  26-  1s   -267.2575
  27-  1s   -267.2568
  28-  1s   -267.2575
  29-  1s   -267.3727
  30-  1s   -267.3742
  31-  1s   -267.3741
  32-  1s   -267.3748
  33-  1s   -267.2750
  34-  1s   -267.2747
  35-  1s   -267.2783
  36-  1s   -267.2733
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3221
  70-  1s   -378.3139
  71-  1s   -378.3145
  72-  1s   -378.3140
  73-  1s   -376.6170
  74-  1s   -376.6129
  75-  1s   -376.6148
  76-  1s   -376.6135
  77-  1s  -9518.5432  2s  -1151.9872  2p   -997.6375  3s   -123.5714  3p    -77.7688
     
  78-  1s  -9518.5428  2s  -1151.9869  2p   -997.6372  3s   -123.5715  3p    -77.7689
     
  79-  1s  -9518.5419  2s  -1151.9862  2p   -997.6364  3s   -123.5708  3p    -77.7681
     
  80-  1s  -9518.5429  2s  -1151.9870  2p   -997.6373  3s   -123.5716  3p    -77.7690
     

 E-fermi :  -0.6835     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0699      2.00000
      2     -22.0262      2.00000
      3     -21.9419      2.00000
      4     -21.9398      2.00000
      5     -21.8703      2.00000
      6     -21.8680      2.00000
      7     -21.8352      2.00000
      8     -21.8230      2.00000
      9     -21.8092      2.00000
     10     -21.7924      2.00000
     11     -21.7857      2.00000
     12     -21.7678      2.00000
     13     -20.0427      2.00000
     14     -20.0355      2.00000
     15     -20.0327      2.00000
     16     -20.0310      2.00000
     17     -19.8462      2.00000
     18     -19.7954      2.00000
     19     -19.6587      2.00000
     20     -19.6543      2.00000
     21     -19.6010      2.00000
     22     -19.5828      2.00000
     23     -19.5563      2.00000
     24     -19.5425      2.00000
     25     -19.5189      2.00000
     26     -19.4724      2.00000
     27     -19.4681      2.00000
     28     -19.4659      2.00000
     29     -14.4709      2.00000
     30     -14.4683      2.00000
     31     -14.4628      2.00000
     32     -14.4608      2.00000
     33      -9.9372      2.00000
     34      -9.8830      2.00000
     35      -9.8635      2.00000
     36      -9.8054      2.00000
     37      -9.7410      2.00000
     38      -9.6710      2.00000
     39      -9.5960      2.00000
     40      -9.5908      2.00000
     41      -9.2697      2.00000
     42      -9.1516      2.00000
     43      -9.1306      2.00000
     44      -9.0389      2.00000
     45      -8.5995      2.00000
     46      -8.5969      2.00000
     47      -8.5921      2.00000
     48      -8.5713      2.00000
     49      -8.5227      2.00000
     50      -8.5220      2.00000
     51      -8.2626      2.00000
     52      -8.2456      2.00000
     53      -8.2324      2.00000
     54      -8.2251      2.00000
     55      -7.8156      2.00000
     56      -7.6458      2.00000
     57      -7.6281      2.00000
     58      -7.6094      2.00000
     59      -7.5385      2.00000
     60      -7.4436      2.00000
     61      -7.4302      2.00000
     62      -7.4206      2.00000
     63      -7.3524      2.00000
     64      -7.3362      2.00000
     65      -7.1532      2.00000
     66      -7.1372      2.00000
     67      -7.1298      2.00000
     68      -7.0490      2.00000
     69      -6.8064      2.00000
     70      -6.7706      2.00000
     71      -6.7400      2.00000
     72      -6.7289      2.00000
     73      -6.6531      2.00000
     74      -6.5496      2.00000
     75      -6.4867      2.00000
     76      -6.3980      2.00000
     77      -6.2661      2.00000
     78      -6.2082      2.00000
     79      -6.1111      2.00000
     80      -6.0837      2.00000
     81      -6.0544      2.00000
     82      -5.9082      2.00000
     83      -5.7578      2.00000
     84      -5.7161      2.00000
     85      -5.6814      2.00000
     86      -5.5981      2.00000
     87      -5.5755      2.00000
     88      -5.5555      2.00000
     89      -5.4958      2.00000
     90      -5.4489      2.00000
     91      -5.4184      2.00000
     92      -5.4033      2.00000
     93      -5.3021      2.00000
     94      -5.2341      2.00000
     95      -5.1432      2.00000
     96      -5.0659      2.00000
     97      -4.9868      2.00000
     98      -4.9596      2.00000
     99      -4.8247      2.00000
    100      -4.7696      2.00000
    101      -4.7548      2.00000
    102      -4.6328      2.00000
    103      -4.5849      2.00000
    104      -4.5692      2.00000
    105      -4.5180      2.00000
    106      -4.4819      2.00000
    107      -4.4391      2.00000
    108      -4.4188      2.00000
    109      -4.2602      2.00000
    110      -4.2426      2.00000
    111      -4.2032      2.00000
    112      -4.1352      2.00000
    113      -4.0991      2.00000
    114      -3.8956      2.00000
    115      -3.7718      2.00000
    116      -3.7665      2.00000
    117      -3.7460      2.00000
    118      -3.3497      2.00000
    119      -2.9819      2.00000
    120      -2.8440      2.00000
    121      -2.8107      2.00000
    122      -2.7220      2.00000
    123      -2.6720      2.00000
    124      -2.6624      2.00000
    125      -2.5901      2.00000
    126      -2.5055      2.00000
    127      -2.4766      2.00000
    128      -2.4440      2.00000
    129      -2.3615      2.00000
    130      -2.3131      2.00000
    131      -2.2924      2.00000
    132      -2.2894      2.00000
    133      -2.2025      2.00000
    134      -2.1683      2.00000
    135      -2.1081      2.00000
    136      -2.0873      2.00000
    137      -2.0759      2.00000
    138      -2.0561      2.00000
    139      -1.8710      2.00000
    140      -1.8641      2.00000
    141      -1.8268      2.00000
    142      -1.6526      2.00000
    143      -1.6409      2.00000
    144      -1.6304      2.00000
    145      -1.3518      2.00000
    146      -1.3062      2.00000
    147      -1.3052      2.00000
    148      -1.2425      2.00000
    149      -1.2415      2.00000
    150      -1.2143      2.00000
    151      -1.1649      2.00000
    152      -1.0575      2.00000
    153      -1.0274      2.00001
    154      -0.8157      2.06840
    155      -0.7470      1.87036
    156      -0.6975      1.23336
    157       3.5929      0.00000
    158       3.6319      0.00000
    159       3.6924      0.00000
    160       3.7641      0.00000
    161       3.7851      0.00000
    162       3.8894      0.00000
    163       4.0252      0.00000
    164       4.0740      0.00000
    165       4.1134      0.00000
    166       4.1275      0.00000
    167       4.2127      0.00000
    168       4.3923      0.00000
    169       4.6198      0.00000
    170       5.1048      0.00000
    171       5.7014      0.00000
    172       5.8616      0.00000
    173       6.0739      0.00000
    174       6.1400      0.00000
    175       6.3193      0.00000
    176       6.3986      0.00000
    177       6.5784      0.00000
    178       6.5976      0.00000
    179       6.7154      0.00000
    180       6.7670      0.00000
    181       6.8679      0.00000
    182       7.1116      0.00000
    183       7.1313      0.00000
    184       7.4110      0.00000
    185       7.4692      0.00000
    186       7.6090      0.00000
    187       7.7297      0.00000
    188       7.7427      0.00000
    189       7.8673      0.00000
    190       7.9213      0.00000
    191       8.0116      0.00000
    192       8.2305      0.00000
    193       8.2327      0.00000
    194       8.2644      0.00000
    195       8.3172      0.00000
    196       8.4367      0.00000
    197       8.5584      0.00000
    198       8.7083      0.00000
    199       8.7368      0.00000
    200       8.7644      0.00000
    201       8.9242      0.00000
    202       9.0862      0.00000
    203       9.2602      0.00000
    204       9.2754      0.00000
    205       9.2793      0.00000
    206       9.3793      0.00000
    207       9.4434      0.00000
    208       9.5956      0.00000
    209       9.7441      0.00000
    210       9.7469      0.00000
    211       9.7593      0.00000
    212       9.9040      0.00000
    213       9.9977      0.00000
    214      10.1726      0.00000
    215      10.1802      0.00000
    216      10.1915      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0436      2.00000
      2     -22.0050      2.00000
      3     -21.9831      2.00000
      4     -21.9605      2.00000
      5     -21.8578      2.00000
      6     -21.8543      2.00000
      7     -21.8364      2.00000
      8     -21.8301      2.00000
      9     -21.8078      2.00000
     10     -21.8010      2.00000
     11     -21.7829      2.00000
     12     -21.7722      2.00000
     13     -20.0402      2.00000
     14     -20.0353      2.00000
     15     -20.0336      2.00000
     16     -20.0319      2.00000
     17     -19.8042      2.00000
     18     -19.7605      2.00000
     19     -19.7132      2.00000
     20     -19.6910      2.00000
     21     -19.5798      2.00000
     22     -19.5621      2.00000
     23     -19.5507      2.00000
     24     -19.5419      2.00000
     25     -19.5162      2.00000
     26     -19.4916      2.00000
     27     -19.4753      2.00000
     28     -19.4722      2.00000
     29     -14.4691      2.00000
     30     -14.4663      2.00000
     31     -14.4643      2.00000
     32     -14.4625      2.00000
     33      -9.9211      2.00000
     34      -9.8911      2.00000
     35      -9.8383      2.00000
     36      -9.8097      2.00000
     37      -9.7185      2.00000
     38      -9.6566      2.00000
     39      -9.6418      2.00000
     40      -9.6173      2.00000
     41      -9.2387      2.00000
     42      -9.1811      2.00000
     43      -9.0572      2.00000
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     45      -8.6126      2.00000
     46      -8.6035      2.00000
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     48      -8.5784      2.00000
     49      -8.4775      2.00000
     50      -8.4180      2.00000
     51      -8.3007      2.00000
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     53      -8.2434      2.00000
     54      -8.1914      2.00000
     55      -8.1119      2.00000
     56      -7.9650      2.00000
     57      -7.5920      2.00000
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     60      -7.4199      2.00000
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     67      -7.0802      2.00000
     68      -7.0579      2.00000
     69      -6.7841      2.00000
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     71      -6.6844      2.00000
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     77      -6.3073      2.00000
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    116      -3.9780      2.00000
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    120      -3.1065      2.00000
    121      -2.6447      2.00000
    122      -2.6418      2.00000
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    126      -2.4320      2.00000
    127      -2.3995      2.00000
    128      -2.3960      2.00000
    129      -2.3096      2.00000
    130      -2.2701      2.00000
    131      -2.2416      2.00000
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    135      -2.1451      2.00000
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    140      -1.8596      2.00000
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    144      -1.6590      2.00000
    145      -1.3642      2.00000
    146      -1.2940      2.00000
    147      -1.2854      2.00000
    148      -1.2708      2.00000
    149      -1.1877      2.00000
    150      -1.1804      2.00000
    151      -1.0922      2.00000
    152      -1.0399      2.00001
    153      -0.9923      2.00011
    154      -0.9055      2.00737
    155      -0.8504      2.03985
    156      -0.8220      2.06464
    157       3.6033      0.00000
    158       3.6744      0.00000
    159       3.7489      0.00000
    160       3.8165      0.00000
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    165       4.0930      0.00000
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    167       4.2204      0.00000
    168       4.3343      0.00000
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    170       5.2871      0.00000
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    172       5.6499      0.00000
    173       6.0300      0.00000
    174       6.0925      0.00000
    175       6.2620      0.00000
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    177       6.5859      0.00000
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    179       6.7467      0.00000
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    213      10.0679      0.00000
    214      10.0993      0.00000
    215      10.1426      0.00000
    216      10.1588      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0390      2.00000
      2     -22.0118      2.00000
      3     -21.9328      2.00000
      4     -21.9310      2.00000
      5     -21.9020      2.00000
      6     -21.8947      2.00000
      7     -21.8304      2.00000
      8     -21.8236      2.00000
      9     -21.8068      2.00000
     10     -21.8014      2.00000
     11     -21.7907      2.00000
     12     -21.7746      2.00000
     13     -20.0380      2.00000
     14     -20.0343      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.8133      2.00000
     18     -19.7782      2.00000
     19     -19.6563      2.00000
     20     -19.6465      2.00000
     21     -19.6384      2.00000
     22     -19.6340      2.00000
     23     -19.5343      2.00000
     24     -19.5316      2.00000
     25     -19.4997      2.00000
     26     -19.4815      2.00000
     27     -19.4749      2.00000
     28     -19.4716      2.00000
     29     -14.4690      2.00000
     30     -14.4663      2.00000
     31     -14.4641      2.00000
     32     -14.4624      2.00000
     33      -9.8453      2.00000
     34      -9.7946      2.00000
     35      -9.7736      2.00000
     36      -9.7060      2.00000
     37      -9.6736      2.00000
     38      -9.6379      2.00000
     39      -9.5733      2.00000
     40      -9.5256      2.00000
     41      -9.4217      2.00000
     42      -9.2920      2.00000
     43      -9.2437      2.00000
     44      -9.2037      2.00000
     45      -8.7081      2.00000
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     48      -8.5751      2.00000
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     50      -8.4297      2.00000
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     65      -7.1020      2.00000
     66      -7.1002      2.00000
     67      -7.0738      2.00000
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     69      -6.7314      2.00000
     70      -6.6757      2.00000
     71      -6.6707      2.00000
     72      -6.6220      2.00000
     73      -6.5953      2.00000
     74      -6.5841      2.00000
     75      -6.4896      2.00000
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     78      -6.3007      2.00000
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     84      -5.7515      2.00000
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     87      -5.5796      2.00000
     88      -5.5473      2.00000
     89      -5.5116      2.00000
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     91      -5.4125      2.00000
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     93      -5.2128      2.00000
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     97      -4.8517      2.00000
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    157       3.5486      0.00000
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    213       9.9898      0.00000
    214      10.0899      0.00000
    215      10.1234      0.00000
    216      10.2171      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9661      2.00000
      4     -21.9527      2.00000
      5     -21.8793      2.00000
      6     -21.8774      2.00000
      7     -21.8430      2.00000
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     10     -21.8030      2.00000
     11     -21.7866      2.00000
     12     -21.7761      2.00000
     13     -20.0372      2.00000
     14     -20.0340      2.00000
     15     -20.0324      2.00000
     16     -20.0315      2.00000
     17     -19.7782      2.00000
     18     -19.7494      2.00000
     19     -19.7003      2.00000
     20     -19.6831      2.00000
     21     -19.6045      2.00000
     22     -19.6022      2.00000
     23     -19.5479      2.00000
     24     -19.5455      2.00000
     25     -19.5068      2.00000
     26     -19.5039      2.00000
     27     -19.4712      2.00000
     28     -19.4639      2.00000
     29     -14.4682      2.00000
     30     -14.4653      2.00000
     31     -14.4646      2.00000
     32     -14.4632      2.00000
     33      -9.8356      2.00000
     34      -9.8054      2.00000
     35      -9.7554      2.00000
     36      -9.7151      2.00000
     37      -9.6376      2.00000
     38      -9.6264      2.00000
     39      -9.5851      2.00000
     40      -9.5580      2.00000
     41      -9.3839      2.00000
     42      -9.2983      2.00000
     43      -9.2657      2.00000
     44      -9.2199      2.00000
     45      -8.7177      2.00000
     46      -8.7080      2.00000
     47      -8.5846      2.00000
     48      -8.5770      2.00000
     49      -8.4114      2.00000
     50      -8.3601      2.00000
     51      -8.3034      2.00000
     52      -8.2779      2.00000
     53      -8.2112      2.00000
     54      -8.1352      2.00000
     55      -8.1138      2.00000
     56      -7.9878      2.00000
     57      -7.5383      2.00000
     58      -7.5199      2.00000
     59      -7.4932      2.00000
     60      -7.4698      2.00000
     61      -7.3992      2.00000
     62      -7.3760      2.00000
     63      -7.3635      2.00000
     64      -7.3453      2.00000
     65      -7.0977      2.00000
     66      -7.0923      2.00000
     67      -7.0760      2.00000
     68      -7.0477      2.00000
     69      -6.7527      2.00000
     70      -6.6887      2.00000
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     77      -6.3257      2.00000
     78      -6.3095      2.00000
     79      -6.2455      2.00000
     80      -6.2018      2.00000
     81      -5.9885      2.00000
     82      -5.9271      2.00000
     83      -5.8114      2.00000
     84      -5.7787      2.00000
     85      -5.6417      2.00000
     86      -5.6085      2.00000
     87      -5.5742      2.00000
     88      -5.5398      2.00000
     89      -5.5034      2.00000
     90      -5.4858      2.00000
     91      -5.4181      2.00000
     92      -5.3663      2.00000
     93      -5.2237      2.00000
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     95      -5.1190      2.00000
     96      -5.1047      2.00000
     97      -4.8879      2.00000
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    100      -4.7383      2.00000
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    157       3.5964      0.00000
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    199       8.8263      0.00000
    200       8.9429      0.00000
    201       9.0516      0.00000
    202       9.1137      0.00000
    203       9.1678      0.00000
    204       9.2752      0.00000
    205       9.3032      0.00000
    206       9.4115      0.00000
    207       9.5103      0.00000
    208       9.5720      0.00000
    209       9.6614      0.00000
    210       9.7449      0.00000
    211       9.8137      0.00000
    212       9.8981      0.00000
    213       9.9866      0.00000
    214      10.0324      0.00000
    215      10.1090      0.00000
    216      10.1504      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0436      2.00000
      2     -22.0050      2.00000
      3     -21.9831      2.00000
      4     -21.9605      2.00000
      5     -21.8573      2.00000
      6     -21.8548      2.00000
      7     -21.8366      2.00000
      8     -21.8298      2.00000
      9     -21.8079      2.00000
     10     -21.8011      2.00000
     11     -21.7828      2.00000
     12     -21.7722      2.00000
     13     -20.0400      2.00000
     14     -20.0356      2.00000
     15     -20.0336      2.00000
     16     -20.0318      2.00000
     17     -19.8042      2.00000
     18     -19.7605      2.00000
     19     -19.7132      2.00000
     20     -19.6911      2.00000
     21     -19.5798      2.00000
     22     -19.5621      2.00000
     23     -19.5505      2.00000
     24     -19.5421      2.00000
     25     -19.5164      2.00000
     26     -19.4913      2.00000
     27     -19.4754      2.00000
     28     -19.4722      2.00000
     29     -14.4691      2.00000
     30     -14.4663      2.00000
     31     -14.4643      2.00000
     32     -14.4624      2.00000
     33      -9.9210      2.00000
     34      -9.8912      2.00000
     35      -9.8382      2.00000
     36      -9.8098      2.00000
     37      -9.7185      2.00000
     38      -9.6565      2.00000
     39      -9.6415      2.00000
     40      -9.6176      2.00000
     41      -9.2389      2.00000
     42      -9.1808      2.00000
     43      -9.0574      2.00000
     44      -9.0244      2.00000
     45      -8.6128      2.00000
     46      -8.6031      2.00000
     47      -8.5885      2.00000
     48      -8.5787      2.00000
     49      -8.4778      2.00000
     50      -8.4176      2.00000
     51      -8.3003      2.00000
     52      -8.2599      2.00000
     53      -8.2442      2.00000
     54      -8.1907      2.00000
     55      -8.1115      2.00000
     56      -7.9653      2.00000
     57      -7.5923      2.00000
     58      -7.5274      2.00000
     59      -7.4521      2.00000
     60      -7.4192      2.00000
     61      -7.4182      2.00000
     62      -7.3918      2.00000
     63      -7.3876      2.00000
     64      -7.3550      2.00000
     65      -7.1431      2.00000
     66      -7.1302      2.00000
     67      -7.0806      2.00000
     68      -7.0577      2.00000
     69      -6.7841      2.00000
     70      -6.7310      2.00000
     71      -6.6844      2.00000
     72      -6.6359      2.00000
     73      -6.5891      2.00000
     74      -6.5632      2.00000
     75      -6.4228      2.00000
     76      -6.3967      2.00000
     77      -6.3062      2.00000
     78      -6.2476      2.00000
     79      -6.2133      2.00000
     80      -6.1395      2.00000
     81      -5.9837      2.00000
     82      -5.8489      2.00000
     83      -5.8426      2.00000
     84      -5.7274      2.00000
     85      -5.6903      2.00000
     86      -5.6157      2.00000
     87      -5.5827      2.00000
     88      -5.5571      2.00000
     89      -5.5089      2.00000
     90      -5.4917      2.00000
     91      -5.4296      2.00000
     92      -5.4181      2.00000
     93      -5.1954      2.00000
     94      -5.1613      2.00000
     95      -5.1485      2.00000
     96      -5.0749      2.00000
     97      -4.8650      2.00000
     98      -4.8113      2.00000
     99      -4.7856      2.00000
    100      -4.6901      2.00000
    101      -4.6792      2.00000
    102      -4.6262      2.00000
    103      -4.6242      2.00000
    104      -4.5685      2.00000
    105      -4.5648      2.00000
    106      -4.5114      2.00000
    107      -4.4948      2.00000
    108      -4.4373      2.00000
    109      -4.2504      2.00000
    110      -4.2283      2.00000
    111      -4.1590      2.00000
    112      -4.1432      2.00000
    113      -4.1034      2.00000
    114      -4.0444      2.00000
    115      -4.0232      2.00000
    116      -3.9778      2.00000
    117      -3.6302      2.00000
    118      -3.2883      2.00000
    119      -3.2714      2.00000
    120      -3.1071      2.00000
    121      -2.6446      2.00000
    122      -2.6422      2.00000
    123      -2.5927      2.00000
    124      -2.5393      2.00000
    125      -2.4780      2.00000
    126      -2.4316      2.00000
    127      -2.3998      2.00000
    128      -2.3957      2.00000
    129      -2.3096      2.00000
    130      -2.2699      2.00000
    131      -2.2411      2.00000
    132      -2.2006      2.00000
    133      -2.1936      2.00000
    134      -2.1639      2.00000
    135      -2.1444      2.00000
    136      -2.1198      2.00000
    137      -2.0772      2.00000
    138      -2.0137      2.00000
    139      -1.9752      2.00000
    140      -1.8603      2.00000
    141      -1.8550      2.00000
    142      -1.7249      2.00000
    143      -1.6658      2.00000
    144      -1.6592      2.00000
    145      -1.3640      2.00000
    146      -1.2942      2.00000
    147      -1.2858      2.00000
    148      -1.2703      2.00000
    149      -1.1883      2.00000
    150      -1.1797      2.00000
    151      -1.0919      2.00000
    152      -1.0399      2.00001
    153      -0.9927      2.00011
    154      -0.9059      2.00728
    155      -0.8501      2.04008
    156      -0.8219      2.06471
    157       3.6033      0.00000
    158       3.6743      0.00000
    159       3.7487      0.00000
    160       3.8160      0.00000
    161       3.8506      0.00000
    162       3.8720      0.00000
    163       3.9518      0.00000
    164       3.9871      0.00000
    165       4.0920      0.00000
    166       4.1538      0.00000
    167       4.2209      0.00000
    168       4.3342      0.00000
    169       4.8239      0.00000
    170       5.2871      0.00000
    171       5.2952      0.00000
    172       5.6499      0.00000
    173       6.0299      0.00000
    174       6.0921      0.00000
    175       6.2627      0.00000
    176       6.3029      0.00000
    177       6.5865      0.00000
    178       6.6043      0.00000
    179       6.7450      0.00000
    180       6.8543      0.00000
    181       6.9317      0.00000
    182       7.0513      0.00000
    183       7.1391      0.00000
    184       7.2956      0.00000
    185       7.4431      0.00000
    186       7.5839      0.00000
    187       7.6257      0.00000
    188       7.8726      0.00000
    189       7.9645      0.00000
    190       7.9948      0.00000
    191       8.1636      0.00000
    192       8.1981      0.00000
    193       8.3438      0.00000
    194       8.4210      0.00000
    195       8.4641      0.00000
    196       8.5279      0.00000
    197       8.6291      0.00000
    198       8.7013      0.00000
    199       8.7911      0.00000
    200       8.9024      0.00000
    201       9.0016      0.00000
    202       9.1242      0.00000
    203       9.1618      0.00000
    204       9.2234      0.00000
    205       9.2470      0.00000
    206       9.2973      0.00000
    207       9.3238      0.00000
    208       9.5383      0.00000
    209       9.6528      0.00000
    210       9.7169      0.00000
    211       9.9635      0.00000
    212      10.0195      0.00000
    213      10.0670      0.00000
    214      10.0994      0.00000
    215      10.1430      0.00000
    216      10.1594      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0173      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9524      2.00000
      5     -21.8803      2.00000
      6     -21.8763      2.00000
      7     -21.8446      2.00000
      8     -21.8353      2.00000
      9     -21.8127      2.00000
     10     -21.8023      2.00000
     11     -21.7865      2.00000
     12     -21.7765      2.00000
     13     -20.0372      2.00000
     14     -20.0343      2.00000
     15     -20.0322      2.00000
     16     -20.0316      2.00000
     17     -19.7786      2.00000
     18     -19.7494      2.00000
     19     -19.6999      2.00000
     20     -19.6825      2.00000
     21     -19.6055      2.00000
     22     -19.6017      2.00000
     23     -19.5491      2.00000
     24     -19.5450      2.00000
     25     -19.5086      2.00000
     26     -19.5013      2.00000
     27     -19.4692      2.00000
     28     -19.4661      2.00000
     29     -14.4682      2.00000
     30     -14.4653      2.00000
     31     -14.4647      2.00000
     32     -14.4632      2.00000
     33      -9.8356      2.00000
     34      -9.8052      2.00000
     35      -9.7554      2.00000
     36      -9.7154      2.00000
     37      -9.6371      2.00000
     38      -9.6264      2.00000
     39      -9.5850      2.00000
     40      -9.5584      2.00000
     41      -9.3843      2.00000
     42      -9.2975      2.00000
     43      -9.2659      2.00000
     44      -9.2202      2.00000
     45      -8.7195      2.00000
     46      -8.7062      2.00000
     47      -8.5854      2.00000
     48      -8.5761      2.00000
     49      -8.4116      2.00000
     50      -8.3607      2.00000
     51      -8.3026      2.00000
     52      -8.2779      2.00000
     53      -8.2110      2.00000
     54      -8.1352      2.00000
     55      -8.1140      2.00000
     56      -7.9870      2.00000
     57      -7.5399      2.00000
     58      -7.5193      2.00000
     59      -7.4928      2.00000
     60      -7.4703      2.00000
     61      -7.3987      2.00000
     62      -7.3761      2.00000
     63      -7.3639      2.00000
     64      -7.3452      2.00000
     65      -7.0975      2.00000
     66      -7.0907      2.00000
     67      -7.0781      2.00000
     68      -7.0473      2.00000
     69      -6.7526      2.00000
     70      -6.6889      2.00000
     71      -6.6778      2.00000
     72      -6.6456      2.00000
     73      -6.5743      2.00000
     74      -6.5548      2.00000
     75      -6.4771      2.00000
     76      -6.4304      2.00000
     77      -6.3226      2.00000
     78      -6.3092      2.00000
     79      -6.2458      2.00000
     80      -6.2040      2.00000
     81      -5.9889      2.00000
     82      -5.9264      2.00000
     83      -5.8114      2.00000
     84      -5.7788      2.00000
     85      -5.6412      2.00000
     86      -5.6084      2.00000
     87      -5.5749      2.00000
     88      -5.5404      2.00000
     89      -5.5037      2.00000
     90      -5.4849      2.00000
     91      -5.4176      2.00000
     92      -5.3666      2.00000
     93      -5.2240      2.00000
     94      -5.1641      2.00000
     95      -5.1190      2.00000
     96      -5.1051      2.00000
     97      -4.8880      2.00000
     98      -4.8300      2.00000
     99      -4.7761      2.00000
    100      -4.7383      2.00000
    101      -4.6962      2.00000
    102      -4.6691      2.00000
    103      -4.6250      2.00000
    104      -4.6127      2.00000
    105      -4.5833      2.00000
    106      -4.5138      2.00000
    107      -4.4625      2.00000
    108      -4.4259      2.00000
    109      -4.2654      2.00000
    110      -4.2478      2.00000
    111      -4.2405      2.00000
    112      -4.2162      2.00000
    113      -4.1150      2.00000
    114      -4.0407      2.00000
    115      -4.0109      2.00000
    116      -3.8811      2.00000
    117      -3.3343      2.00000
    118      -3.1308      2.00000
    119      -2.9344      2.00000
    120      -2.8805      2.00000
    121      -2.8045      2.00000
    122      -2.7643      2.00000
    123      -2.6224      2.00000
    124      -2.5356      2.00000
    125      -2.4785      2.00000
    126      -2.4233      2.00000
    127      -2.3658      2.00000
    128      -2.3337      2.00000
    129      -2.2976      2.00000
    130      -2.2732      2.00000
    131      -2.2433      2.00000
    132      -2.2128      2.00000
    133      -2.1749      2.00000
    134      -2.1129      2.00000
    135      -2.0785      2.00000
    136      -2.0484      2.00000
    137      -2.0131      2.00000
    138      -1.9912      2.00000
    139      -1.9608      2.00000
    140      -1.9285      2.00000
    141      -1.8611      2.00000
    142      -1.7999      2.00000
    143      -1.7539      2.00000
    144      -1.7384      2.00000
    145      -1.4822      2.00000
    146      -1.4481      2.00000
    147      -1.3471      2.00000
    148      -1.2879      2.00000
    149      -1.2334      2.00000
    150      -1.1693      2.00000
    151      -1.1343      2.00000
    152      -1.1053      2.00000
    153      -0.9556      2.00081
    154      -0.8926      2.01179
    155      -0.8303      2.05815
    156      -0.7745      2.02615
    157       3.5956      0.00000
    158       3.6415      0.00000
    159       3.7034      0.00000
    160       3.7638      0.00000
    161       3.8260      0.00000
    162       3.8770      0.00000
    163       3.9053      0.00000
    164       3.9481      0.00000
    165       4.1311      0.00000
    166       4.2161      0.00000
    167       4.2649      0.00000
    168       4.3313      0.00000
    169       5.0684      0.00000
    170       5.4359      0.00000
    171       5.5032      0.00000
    172       5.7124      0.00000
    173       5.8471      0.00000
    174       5.9920      0.00000
    175       6.0473      0.00000
    176       6.1663      0.00000
    177       6.3451      0.00000
    178       6.3967      0.00000
    179       6.4617      0.00000
    180       6.6032      0.00000
    181       7.0553      0.00000
    182       7.1063      0.00000
    183       7.2679      0.00000
    184       7.3400      0.00000
    185       7.6641      0.00000
    186       7.7628      0.00000
    187       7.8535      0.00000
    188       7.9502      0.00000
    189       8.0363      0.00000
    190       8.0689      0.00000
    191       8.1406      0.00000
    192       8.2211      0.00000
    193       8.3416      0.00000
    194       8.3685      0.00000
    195       8.4286      0.00000
    196       8.4781      0.00000
    197       8.6133      0.00000
    198       8.6651      0.00000
    199       8.8262      0.00000
    200       8.9431      0.00000
    201       9.0515      0.00000
    202       9.1138      0.00000
    203       9.1666      0.00000
    204       9.2746      0.00000
    205       9.3042      0.00000
    206       9.4120      0.00000
    207       9.5099      0.00000
    208       9.5721      0.00000
    209       9.6618      0.00000
    210       9.7461      0.00000
    211       9.8144      0.00000
    212       9.8995      0.00000
    213       9.9869      0.00000
    214      10.0304      0.00000
    215      10.1082      0.00000
    216      10.1505      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0391      2.00000
      2     -22.0117      2.00000
      3     -21.9328      2.00000
      4     -21.9310      2.00000
      5     -21.9021      2.00000
      6     -21.8946      2.00000
      7     -21.8296      2.00000
      8     -21.8244      2.00000
      9     -21.8084      2.00000
     10     -21.8001      2.00000
     11     -21.7900      2.00000
     12     -21.7750      2.00000
     13     -20.0381      2.00000
     14     -20.0338      2.00000
     15     -20.0325      2.00000
     16     -20.0315      2.00000
     17     -19.8134      2.00000
     18     -19.7781      2.00000
     19     -19.6564      2.00000
     20     -19.6466      2.00000
     21     -19.6385      2.00000
     22     -19.6337      2.00000
     23     -19.5348      2.00000
     24     -19.5305      2.00000
     25     -19.5007      2.00000
     26     -19.4813      2.00000
     27     -19.4748      2.00000
     28     -19.4715      2.00000
     29     -14.4690      2.00000
     30     -14.4663      2.00000
     31     -14.4641      2.00000
     32     -14.4625      2.00000
     33      -9.8450      2.00000
     34      -9.7948      2.00000
     35      -9.7739      2.00000
     36      -9.7059      2.00000
     37      -9.6736      2.00000
     38      -9.6378      2.00000
     39      -9.5733      2.00000
     40      -9.5257      2.00000
     41      -9.4217      2.00000
     42      -9.2919      2.00000
     43      -9.2436      2.00000
     44      -9.2038      2.00000
     45      -8.7081      2.00000
     46      -8.6972      2.00000
     47      -8.5788      2.00000
     48      -8.5754      2.00000
     49      -8.4449      2.00000
     50      -8.4297      2.00000
     51      -8.2645      2.00000
     52      -8.2589      2.00000
     53      -8.2128      2.00000
     54      -8.1841      2.00000
     55      -8.0543      2.00000
     56      -7.9389      2.00000
     57      -7.5543      2.00000
     58      -7.5185      2.00000
     59      -7.4891      2.00000
     60      -7.4627      2.00000
     61      -7.4226      2.00000
     62      -7.3792      2.00000
     63      -7.3599      2.00000
     64      -7.3424      2.00000
     65      -7.1031      2.00000
     66      -7.0997      2.00000
     67      -7.0730      2.00000
     68      -7.0383      2.00000
     69      -6.7313      2.00000
     70      -6.6753      2.00000
     71      -6.6715      2.00000
     72      -6.6223      2.00000
     73      -6.5955      2.00000
     74      -6.5838      2.00000
     75      -6.4898      2.00000
     76      -6.4872      2.00000
     77      -6.3058      2.00000
     78      -6.3012      2.00000
     79      -6.2255      2.00000
     80      -6.2194      2.00000
     81      -6.0026      2.00000
     82      -5.9203      2.00000
     83      -5.7788      2.00000
     84      -5.7518      2.00000
     85      -5.6541      2.00000
     86      -5.5925      2.00000
     87      -5.5799      2.00000
     88      -5.5477      2.00000
     89      -5.5116      2.00000
     90      -5.4621      2.00000
     91      -5.4115      2.00000
     92      -5.3737      2.00000
     93      -5.2125      2.00000
     94      -5.1966      2.00000
     95      -5.1000      2.00000
     96      -5.0973      2.00000
     97      -4.8517      2.00000
     98      -4.8305      2.00000
     99      -4.7714      2.00000
    100      -4.7235      2.00000
    101      -4.6760      2.00000
    102      -4.6627      2.00000
    103      -4.6121      2.00000
    104      -4.5611      2.00000
    105      -4.5479      2.00000
    106      -4.5122      2.00000
    107      -4.4851      2.00000
    108      -4.4489      2.00000
    109      -4.2616      2.00000
    110      -4.2403      2.00000
    111      -4.2054      2.00000
    112      -4.2025      2.00000
    113      -4.1594      2.00000
    114      -4.0601      2.00000
    115      -4.0577      2.00000
    116      -4.0020      2.00000
    117      -3.4906      2.00000
    118      -3.2125      2.00000
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    120      -2.9920      2.00000
    121      -2.6187      2.00000
    122      -2.6127      2.00000
    123      -2.5433      2.00000
    124      -2.5338      2.00000
    125      -2.4464      2.00000
    126      -2.4236      2.00000
    127      -2.4096      2.00000
    128      -2.3026      2.00000
    129      -2.3020      2.00000
    130      -2.2641      2.00000
    131      -2.2496      2.00000
    132      -2.1939      2.00000
    133      -2.1835      2.00000
    134      -2.1640      2.00000
    135      -2.1164      2.00000
    136      -2.1047      2.00000
    137      -2.0172      2.00000
    138      -2.0168      2.00000
    139      -1.9466      2.00000
    140      -1.9216      2.00000
    141      -1.8348      2.00000
    142      -1.8169      2.00000
    143      -1.7746      2.00000
    144      -1.7215      2.00000
    145      -1.4761      2.00000
    146      -1.4474      2.00000
    147      -1.2746      2.00000
    148      -1.2674      2.00000
    149      -1.1784      2.00000
    150      -1.1449      2.00000
    151      -1.0651      2.00000
    152      -1.0285      2.00001
    153      -1.0069      2.00005
    154      -0.8852      2.01516
    155      -0.8638      2.02862
    156      -0.8231      2.06385
    157       3.5488      0.00000
    158       3.5731      0.00000
    159       3.7231      0.00000
    160       3.7620      0.00000
    161       3.8033      0.00000
    162       3.8616      0.00000
    163       3.9233      0.00000
    164       3.9593      0.00000
    165       4.1995      0.00000
    166       4.2076      0.00000
    167       4.2894      0.00000
    168       4.3689      0.00000
    169       4.9108      0.00000
    170       5.3501      0.00000
    171       5.5836      0.00000
    172       5.7684      0.00000
    173       6.0296      0.00000
    174       6.1442      0.00000
    175       6.1573      0.00000
    176       6.3169      0.00000
    177       6.3373      0.00000
    178       6.4097      0.00000
    179       6.5732      0.00000
    180       6.7101      0.00000
    181       6.9476      0.00000
    182       6.9762      0.00000
    183       7.1225      0.00000
    184       7.1965      0.00000
    185       7.6625      0.00000
    186       7.6805      0.00000
    187       7.8109      0.00000
    188       7.9209      0.00000
    189       7.9330      0.00000
    190       8.0561      0.00000
    191       8.0910      0.00000
    192       8.1273      0.00000
    193       8.2216      0.00000
    194       8.2395      0.00000
    195       8.3937      0.00000
    196       8.5064      0.00000
    197       8.5407      0.00000
    198       8.6673      0.00000
    199       8.8128      0.00000
    200       8.8978      0.00000
    201       8.9015      0.00000
    202       9.0837      0.00000
    203       9.1815      0.00000
    204       9.2043      0.00000
    205       9.2533      0.00000
    206       9.4717      0.00000
    207       9.5549      0.00000
    208       9.6828      0.00000
    209       9.7505      0.00000
    210       9.8037      0.00000
    211       9.8837      0.00000
    212       9.9212      0.00000
    213       9.9911      0.00000
    214      10.0883      0.00000
    215      10.1237      0.00000
    216      10.2175      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0173      2.00000
      2     -21.9937      2.00000
      3     -21.9661      2.00000
      4     -21.9523      2.00000
      5     -21.8792      2.00000
      6     -21.8777      2.00000
      7     -21.8427      2.00000
      8     -21.8373      2.00000
      9     -21.8135      2.00000
     10     -21.8014      2.00000
     11     -21.7856      2.00000
     12     -21.7773      2.00000
     13     -20.0374      2.00000
     14     -20.0338      2.00000
     15     -20.0323      2.00000
     16     -20.0317      2.00000
     17     -19.7786      2.00000
     18     -19.7493      2.00000
     19     -19.7001      2.00000
     20     -19.6824      2.00000
     21     -19.6053      2.00000
     22     -19.6021      2.00000
     23     -19.5479      2.00000
     24     -19.5459      2.00000
     25     -19.5092      2.00000
     26     -19.5010      2.00000
     27     -19.4690      2.00000
     28     -19.4662      2.00000
     29     -14.4682      2.00000
     30     -14.4653      2.00000
     31     -14.4646      2.00000
     32     -14.4632      2.00000
     33      -9.8353      2.00000
     34      -9.8057      2.00000
     35      -9.7556      2.00000
     36      -9.7152      2.00000
     37      -9.6374      2.00000
     38      -9.6262      2.00000
     39      -9.5847      2.00000
     40      -9.5585      2.00000
     41      -9.3843      2.00000
     42      -9.2977      2.00000
     43      -9.2659      2.00000
     44      -9.2200      2.00000
     45      -8.7193      2.00000
     46      -8.7061      2.00000
     47      -8.5858      2.00000
     48      -8.5761      2.00000
     49      -8.4115      2.00000
     50      -8.3612      2.00000
     51      -8.3028      2.00000
     52      -8.2772      2.00000
     53      -8.2107      2.00000
     54      -8.1359      2.00000
     55      -8.1136      2.00000
     56      -7.9870      2.00000
     57      -7.5400      2.00000
     58      -7.5192      2.00000
     59      -7.4928      2.00000
     60      -7.4700      2.00000
     61      -7.3989      2.00000
     62      -7.3759      2.00000
     63      -7.3646      2.00000
     64      -7.3448      2.00000
     65      -7.0992      2.00000
     66      -7.0908      2.00000
     67      -7.0757      2.00000
     68      -7.0479      2.00000
     69      -6.7524      2.00000
     70      -6.6887      2.00000
     71      -6.6792      2.00000
     72      -6.6448      2.00000
     73      -6.5744      2.00000
     74      -6.5543      2.00000
     75      -6.4776      2.00000
     76      -6.4297      2.00000
     77      -6.3226      2.00000
     78      -6.3093      2.00000
     79      -6.2466      2.00000
     80      -6.2033      2.00000
     81      -5.9892      2.00000
     82      -5.9264      2.00000
     83      -5.8114      2.00000
     84      -5.7786      2.00000
     85      -5.6412      2.00000
     86      -5.6085      2.00000
     87      -5.5742      2.00000
     88      -5.5401      2.00000
     89      -5.5044      2.00000
     90      -5.4860      2.00000
     91      -5.4176      2.00000
     92      -5.3658      2.00000
     93      -5.2236      2.00000
     94      -5.1643      2.00000
     95      -5.1194      2.00000
     96      -5.1048      2.00000
     97      -4.8882      2.00000
     98      -4.8297      2.00000
     99      -4.7762      2.00000
    100      -4.7383      2.00000
    101      -4.6966      2.00000
    102      -4.6689      2.00000
    103      -4.6250      2.00000
    104      -4.6127      2.00000
    105      -4.5834      2.00000
    106      -4.5137      2.00000
    107      -4.4625      2.00000
    108      -4.4259      2.00000
    109      -4.2657      2.00000
    110      -4.2479      2.00000
    111      -4.2401      2.00000
    112      -4.2163      2.00000
    113      -4.1151      2.00000
    114      -4.0405      2.00000
    115      -4.0109      2.00000
    116      -3.8811      2.00000
    117      -3.3343      2.00000
    118      -3.1310      2.00000
    119      -2.9345      2.00000
    120      -2.8801      2.00000
    121      -2.8042      2.00000
    122      -2.7644      2.00000
    123      -2.6225      2.00000
    124      -2.5360      2.00000
    125      -2.4788      2.00000
    126      -2.4231      2.00000
    127      -2.3659      2.00000
    128      -2.3336      2.00000
    129      -2.2978      2.00000
    130      -2.2736      2.00000
    131      -2.2433      2.00000
    132      -2.2123      2.00000
    133      -2.1747      2.00000
    134      -2.1124      2.00000
    135      -2.0783      2.00000
    136      -2.0492      2.00000
    137      -2.0133      2.00000
    138      -1.9907      2.00000
    139      -1.9609      2.00000
    140      -1.9284      2.00000
    141      -1.8608      2.00000
    142      -1.8000      2.00000
    143      -1.7549      2.00000
    144      -1.7378      2.00000
    145      -1.4826      2.00000
    146      -1.4480      2.00000
    147      -1.3467      2.00000
    148      -1.2882      2.00000
    149      -1.2335      2.00000
    150      -1.1690      2.00000
    151      -1.1344      2.00000
    152      -1.1056      2.00000
    153      -0.9557      2.00081
    154      -0.8921      2.01200
    155      -0.8304      2.05806
    156      -0.7747      2.02677
    157       3.5959      0.00000
    158       3.6418      0.00000
    159       3.7033      0.00000
    160       3.7625      0.00000
    161       3.8259      0.00000
    162       3.8767      0.00000
    163       3.9057      0.00000
    164       3.9489      0.00000
    165       4.1324      0.00000
    166       4.2155      0.00000
    167       4.2626      0.00000
    168       4.3327      0.00000
    169       5.0681      0.00000
    170       5.4358      0.00000
    171       5.5039      0.00000
    172       5.7124      0.00000
    173       5.8483      0.00000
    174       5.9908      0.00000
    175       6.0463      0.00000
    176       6.1663      0.00000
    177       6.3451      0.00000
    178       6.3972      0.00000
    179       6.4612      0.00000
    180       6.6034      0.00000
    181       7.0568      0.00000
    182       7.1055      0.00000
    183       7.2684      0.00000
    184       7.3394      0.00000
    185       7.6646      0.00000
    186       7.7628      0.00000
    187       7.8523      0.00000
    188       7.9507      0.00000
    189       8.0360      0.00000
    190       8.0690      0.00000
    191       8.1400      0.00000
    192       8.2212      0.00000
    193       8.3405      0.00000
    194       8.3693      0.00000
    195       8.4285      0.00000
    196       8.4790      0.00000
    197       8.6132      0.00000
    198       8.6646      0.00000
    199       8.8265      0.00000
    200       8.9430      0.00000
    201       9.0513      0.00000
    202       9.1141      0.00000
    203       9.1678      0.00000
    204       9.2752      0.00000
    205       9.3036      0.00000
    206       9.4113      0.00000
    207       9.5095      0.00000
    208       9.5720      0.00000
    209       9.6628      0.00000
    210       9.7461      0.00000
    211       9.8130      0.00000
    212       9.8970      0.00000
    213       9.9872      0.00000
    214      10.0340      0.00000
    215      10.1084      0.00000
    216      10.1508      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9662      2.00000
      4     -21.9526      2.00000
      5     -21.8802      2.00000
      6     -21.8762      2.00000
      7     -21.8436      2.00000
      8     -21.8361      2.00000
      9     -21.8133      2.00000
     10     -21.8021      2.00000
     11     -21.7863      2.00000
     12     -21.7765      2.00000
     13     -20.0373      2.00000
     14     -20.0338      2.00000
     15     -20.0325      2.00000
     16     -20.0316      2.00000
     17     -19.7783      2.00000
     18     -19.7493      2.00000
     19     -19.7004      2.00000
     20     -19.6830      2.00000
     21     -19.6046      2.00000
     22     -19.6020      2.00000
     23     -19.5480      2.00000
     24     -19.5456      2.00000
     25     -19.5070      2.00000
     26     -19.5035      2.00000
     27     -19.4712      2.00000
     28     -19.4639      2.00000
     29     -14.4682      2.00000
     30     -14.4653      2.00000
     31     -14.4646      2.00000
     32     -14.4632      2.00000
     33      -9.8352      2.00000
     34      -9.8058      2.00000
     35      -9.7557      2.00000
     36      -9.7151      2.00000
     37      -9.6372      2.00000
     38      -9.6260      2.00000
     39      -9.5851      2.00000
     40      -9.5584      2.00000
     41      -9.3844      2.00000
     42      -9.2980      2.00000
     43      -9.2652      2.00000
     44      -9.2201      2.00000
     45      -8.7177      2.00000
     46      -8.7078      2.00000
     47      -8.5844      2.00000
     48      -8.5775      2.00000
     49      -8.4117      2.00000
     50      -8.3596      2.00000
     51      -8.3034      2.00000
     52      -8.2775      2.00000
     53      -8.2121      2.00000
     54      -8.1349      2.00000
     55      -8.1136      2.00000
     56      -7.9879      2.00000
     57      -7.5385      2.00000
     58      -7.5192      2.00000
     59      -7.4932      2.00000
     60      -7.4703      2.00000
     61      -7.3989      2.00000
     62      -7.3760      2.00000
     63      -7.3632      2.00000
     64      -7.3457      2.00000
     65      -7.0984      2.00000
     66      -7.0909      2.00000
     67      -7.0760      2.00000
     68      -7.0483      2.00000
     69      -6.7524      2.00000
     70      -6.6887      2.00000
     71      -6.6779      2.00000
     72      -6.6444      2.00000
     73      -6.5750      2.00000
     74      -6.5547      2.00000
     75      -6.4776      2.00000
     76      -6.4300      2.00000
     77      -6.3226      2.00000
     78      -6.3118      2.00000
     79      -6.2458      2.00000
     80      -6.2017      2.00000
     81      -5.9887      2.00000
     82      -5.9270      2.00000
     83      -5.8113      2.00000
     84      -5.7789      2.00000
     85      -5.6414      2.00000
     86      -5.6093      2.00000
     87      -5.5737      2.00000
     88      -5.5394      2.00000
     89      -5.5045      2.00000
     90      -5.4859      2.00000
     91      -5.4174      2.00000
     92      -5.3659      2.00000
     93      -5.2243      2.00000
     94      -5.1643      2.00000
     95      -5.1190      2.00000
     96      -5.1048      2.00000
     97      -4.8880      2.00000
     98      -4.8298      2.00000
     99      -4.7762      2.00000
    100      -4.7386      2.00000
    101      -4.6965      2.00000
    102      -4.6691      2.00000
    103      -4.6248      2.00000
    104      -4.6125      2.00000
    105      -4.5837      2.00000
    106      -4.5137      2.00000
    107      -4.4625      2.00000
    108      -4.4260      2.00000
    109      -4.2657      2.00000
    110      -4.2479      2.00000
    111      -4.2407      2.00000
    112      -4.2155      2.00000
    113      -4.1146      2.00000
    114      -4.0405      2.00000
    115      -4.0109      2.00000
    116      -3.8816      2.00000
    117      -3.3342      2.00000
    118      -3.1306      2.00000
    119      -2.9354      2.00000
    120      -2.8810      2.00000
    121      -2.8041      2.00000
    122      -2.7640      2.00000
    123      -2.6229      2.00000
    124      -2.5351      2.00000
    125      -2.4785      2.00000
    126      -2.4227      2.00000
    127      -2.3660      2.00000
    128      -2.3342      2.00000
    129      -2.2978      2.00000
    130      -2.2733      2.00000
    131      -2.2433      2.00000
    132      -2.2126      2.00000
    133      -2.1736      2.00000
    134      -2.1132      2.00000
    135      -2.0782      2.00000
    136      -2.0476      2.00000
    137      -2.0136      2.00000
    138      -1.9905      2.00000
    139      -1.9609      2.00000
    140      -1.9286      2.00000
    141      -1.8610      2.00000
    142      -1.8003      2.00000
    143      -1.7545      2.00000
    144      -1.7388      2.00000
    145      -1.4822      2.00000
    146      -1.4480      2.00000
    147      -1.3478      2.00000
    148      -1.2881      2.00000
    149      -1.2328      2.00000
    150      -1.1692      2.00000
    151      -1.1347      2.00000
    152      -1.1054      2.00000
    153      -0.9558      2.00081
    154      -0.8919      2.01208
    155      -0.8305      2.05792
    156      -0.7745      2.02598
    157       3.5968      0.00000
    158       3.6411      0.00000
    159       3.7019      0.00000
    160       3.7635      0.00000
    161       3.8276      0.00000
    162       3.8751      0.00000
    163       3.9055      0.00000
    164       3.9493      0.00000
    165       4.1329      0.00000
    166       4.2157      0.00000
    167       4.2620      0.00000
    168       4.3328      0.00000
    169       5.0683      0.00000
    170       5.4358      0.00000
    171       5.5041      0.00000
    172       5.7118      0.00000
    173       5.8475      0.00000
    174       5.9911      0.00000
    175       6.0473      0.00000
    176       6.1658      0.00000
    177       6.3465      0.00000
    178       6.3966      0.00000
    179       6.4607      0.00000
    180       6.6035      0.00000
    181       7.0557      0.00000
    182       7.1072      0.00000
    183       7.2674      0.00000
    184       7.3392      0.00000
    185       7.6645      0.00000
    186       7.7622      0.00000
    187       7.8531      0.00000
    188       7.9512      0.00000
    189       8.0367      0.00000
    190       8.0687      0.00000
    191       8.1405      0.00000
    192       8.2203      0.00000
    193       8.3414      0.00000
    194       8.3684      0.00000
    195       8.4291      0.00000
    196       8.4780      0.00000
    197       8.6124      0.00000
    198       8.6656      0.00000
    199       8.8267      0.00000
    200       8.9433      0.00000
    201       9.0515      0.00000
    202       9.1136      0.00000
    203       9.1673      0.00000
    204       9.2748      0.00000
    205       9.3038      0.00000
    206       9.4123      0.00000
    207       9.5095      0.00000
    208       9.5720      0.00000
    209       9.6616      0.00000
    210       9.7464      0.00000
    211       9.8138      0.00000
    212       9.8998      0.00000
    213       9.9868      0.00000
    214      10.0327      0.00000
    215      10.1075      0.00000
    216      10.1490      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.841   0.101   0.036   0.031  -0.127  -0.046  -0.039
-15.841  19.379  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.510  -0.017  -0.070  11.623   0.022   0.094
  0.036  -0.046  -0.017  -9.408  -0.029   0.022  11.487   0.039
  0.031  -0.039  -0.070  -0.029  -9.404   0.094   0.039  11.481
 -0.127   0.162  11.623   0.022   0.094 -14.096  -0.029  -0.126
 -0.046   0.059   0.022  11.487   0.039  -0.029 -13.914  -0.053
 -0.039   0.049   0.094   0.039  11.481  -0.126  -0.053 -13.905
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.466   0.164   0.184   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.184  -0.016   2.199   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.562   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.557   0.000   5.127
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.132
 19        1.570   3.561   0.000   5.131
 20        1.570   3.562   0.000   5.132
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.708   0.000   2.582
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.663
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.756   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.393   9.916  10.687
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.944 131.268  39.663 249.875

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.75: real time    3.76
    STRESS:  cpu time    7.53: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3833.13337 -2964.41749 -3820.76468     0.86368    -0.10147     1.48790
  Hartree  3197.51083  3661.76453  3274.06031     0.39704    -0.23008     0.67071
  E(xc)   -1437.40872 -1435.01133 -1436.88817     0.00053     0.00019     0.00197
  Local   -3197.66829 -4501.45215 -3306.85492    -1.16214     0.36188    -2.06626
  n-local  -948.40985  -979.41996  -965.26713     0.01074     0.00042    -0.01059
  augment   313.69580   319.29888   317.86421    -0.00613    -0.00223    -0.00516
  Kinetic  5261.22983  5254.24207  5293.46105    -0.09062    -0.02060    -0.10743
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.00997     0.19829     0.80443     0.01311     0.00811    -0.02887
  in kB       2.11760     0.41575     1.68663     0.02748     0.01701    -0.06054
  external pressure =        1.41 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.115E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.352E-02 -.380E-02 0.416E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.527E-03 -.551E-03 -.523E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.128E-02 -.172E-03 0.649E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.106E-02 0.618E-03 -.666E-02
   0.837E+02 -.995E+02 -.105E+03   -.123E+03 0.920E+02 0.116E+03   0.393E+02 0.745E+01 -.114E+02   0.182E-02 0.464E-02 -.176E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.164E-02 -.227E-03 -.637E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.134E-02 0.402E-05 0.546E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.697E-03 -.263E-03 -.527E-02
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.757E-03 0.216E-03 0.335E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.464E-03 0.103E-03 -.348E-02
   -.757E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.259E-03 -.354E-04 0.467E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.438E-03 0.387E-03 -.602E-02
   -.642E+02 -.751E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.121E-02 0.189E-03 0.472E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.244E-02 -.943E-04 -.421E-02
   -.641E+02 0.752E+02 0.128E+03   0.471E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.923E-03 -.281E-06 0.342E-02
   0.642E+02 -.752E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.255E-02 0.147E-03 -.502E-02
   -.820E+02 -.160E+03 -.489E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.120E-02 0.125E-03 0.491E-02
   0.819E+02 0.160E+03 -.477E+01   -.913E+02 -.183E+03 -.288E+02   0.931E+01 0.228E+02 0.335E+02   -.549E-03 0.130E-03 -.529E-02
   -.820E+02 0.160E+03 -.495E+01   0.913E+02 -.183E+03 -.286E+02   -.931E+01 0.228E+02 0.335E+02   -.192E-03 -.248E-02 0.638E-02
   0.820E+02 -.160E+03 -.475E+01   -.913E+02 0.183E+03 -.288E+02   0.931E+01 -.228E+02 0.335E+02   0.865E-03 -.558E-03 -.547E-02
   0.997E+01 -.161E+03 0.415E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.338E+02   -.635E-03 0.717E-04 -.533E-03
   -.100E+02 0.161E+03 0.415E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   -.764E-04 0.126E-03 0.841E-03
   0.993E+01 0.161E+03 0.419E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.339E+02   0.302E-03 -.164E-02 -.175E-02
   -.978E+01 -.161E+03 0.436E+01   0.196E+02 0.185E+03 0.295E+02   -.984E+01 -.245E+02 -.339E+02   0.275E-03 -.906E-03 0.121E-02
   -.595E+02 0.809E+02 0.399E+02   0.640E+02 -.858E+02 -.439E+02   -.441E+01 0.492E+01 0.390E+01   -.277E-02 -.280E-03 0.358E-02
   0.588E+02 -.811E+02 0.411E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.823E-03 -.458E-03 -.360E-02
   -.587E+02 -.811E+02 0.409E+02   0.631E+02 0.861E+02 -.449E+02   -.439E+01 -.494E+01 0.395E+01   0.117E-02 -.447E-04 0.385E-02
   0.588E+02 0.811E+02 0.411E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.922E-03 0.932E-04 -.410E-02
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   -.695E-03 0.623E-04 0.326E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.984E+02   -.300E+01 -.343E+01 -.637E+01   0.655E-03 0.108E-03 -.335E-02
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.510E-03 0.103E-03 0.386E-02
   -.425E+02 0.388E+02 -.920E+02   0.455E+02 -.422E+02 0.984E+02   -.300E+01 0.343E+01 -.637E+01   -.101E-02 0.215E-04 -.400E-02
   -.271E+02 0.110E+03 -.469E+01   0.273E+02 -.118E+03 0.454E+01   -.290E+00 0.777E+01 0.151E+00   0.465E-03 0.207E-04 0.166E-02
   0.271E+02 -.110E+03 -.464E+01   -.273E+02 0.118E+03 0.450E+01   0.289E+00 -.777E+01 0.151E+00   -.227E-04 -.538E-04 -.176E-02
   -.271E+02 -.110E+03 -.465E+01   0.274E+02 0.118E+03 0.450E+01   -.289E+00 -.776E+01 0.150E+00   0.285E-03 0.311E-03 0.169E-02
   0.271E+02 0.110E+03 -.461E+01   -.274E+02 -.118E+03 0.447E+01   0.289E+00 0.777E+01 0.149E+00   0.171E-03 -.183E-04 -.208E-02
   -.327E+02 0.361E+02 0.224E+02   0.359E+02 -.398E+02 -.253E+02   -.315E+01 0.372E+01 0.293E+01   -.111E-02 0.533E-03 0.110E-02
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.161E-03 0.555E-05 -.835E-03
   -.326E+02 -.361E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   0.107E-03 0.542E-04 0.998E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.272E-03 -.761E-04 -.118E-02
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.431E-03 0.176E-03 0.117E-02
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.504E+02   -.222E+01 -.247E+01 -.466E+01   0.147E-03 0.750E-04 -.100E-02
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.325E-03 -.192E-04 0.115E-02
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.504E+02   -.222E+01 0.247E+01 -.466E+01   -.212E-03 0.140E-04 -.115E-02
   -.709E+01 0.548E+02 -.747E+00   0.740E+01 -.605E+02 0.648E+00   -.312E+00 0.569E+01 0.947E-01   0.140E-03 -.127E-05 0.513E-03
   0.709E+01 -.548E+02 -.737E+00   -.740E+01 0.605E+02 0.640E+00   0.312E+00 -.569E+01 0.945E-01   0.105E-04 0.613E-04 -.494E-03
   -.712E+01 -.548E+02 -.697E+00   0.743E+01 0.605E+02 0.601E+00   -.311E+00 -.569E+01 0.939E-01   0.198E-03 0.273E-03 0.409E-03
   0.710E+01 0.548E+02 -.734E+00   -.741E+01 -.605E+02 0.636E+00   0.312E+00 0.569E+01 0.945E-01   0.242E-04 0.101E-04 -.462E-03
   -.117E+02 -.278E+02 0.234E+02   0.123E+02 0.337E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.339E-03 0.177E-03 0.107E-02
   0.117E+02 0.278E+02 0.234E+02   -.123E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.170E-04 0.534E-04 -.791E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.137E-03 0.317E-04 0.710E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.126E-03 0.286E-04 -.734E-03
   0.355E+01 0.245E+02 0.305E+02   -.283E+01 -.291E+02 -.353E+02   -.728E+00 0.465E+01 0.480E+01   -.179E-03 -.327E-03 0.122E-02
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.739E-08 0.615E-04 -.919E-03
   0.361E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.352E+02   -.728E+00 -.464E+01 0.479E+01   0.134E-03 -.103E-03 0.899E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.142E-03 -.812E-04 -.845E-03
   -.389E+02 0.826E+00 -.191E+02   0.436E+02 -.182E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.519E-03 0.357E-04 0.184E-03
   0.389E+02 -.806E+00 -.191E+02   -.436E+02 0.180E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.303E-04 0.553E-04 -.173E-03
   -.389E+02 -.803E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.291E-03 -.194E-04 0.158E-03
   0.389E+02 0.809E+00 -.191E+02   -.436E+02 -.180E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.925E-04 -.106E-04 -.288E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.503E-03 -.854E-05 -.259E-03
   -.220E+02 0.366E+02 -.286E+02   0.228E+02 -.427E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.237E-04 0.608E-04 -.191E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.377E-03 0.833E-04 -.832E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.104E-03 0.479E-04 0.884E-06
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.376E+02 0.352E+02   -.434E+00 0.528E+01 -.467E+01   0.370E-03 0.116E-03 -.367E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.376E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.638E-04 0.342E-04 0.141E-03
   0.157E+02 -.323E+02 -.305E+02   -.153E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.364E-03 0.235E-04 -.129E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.103E-03 -.751E-04 0.829E-04
   -.511E+02 0.554E+00 0.464E+02   0.561E+02 -.754E-01 -.493E+02   -.494E+01 -.495E+00 0.292E+01   -.871E-03 0.127E-02 0.384E-02
   0.511E+02 -.370E+00 0.464E+02   -.561E+02 -.916E-01 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.149E-03 0.291E-03 -.271E-02
   -.511E+02 -.362E+00 0.463E+02   0.560E+02 -.986E-01 -.493E+02   -.495E+01 0.466E+00 0.294E+01   0.148E-03 -.691E-04 0.279E-02
   0.511E+02 0.362E+00 0.464E+02   -.560E+02 0.986E-01 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.507E-03 -.500E-04 -.266E-02
   0.140E+03 0.202E+02 0.407E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.143E-02 0.569E-03 0.125E-02
   -.140E+03 -.202E+02 0.412E+01   0.168E+03 0.251E+02 -.197E+02   -.275E+02 -.497E+01 0.156E+02   -.329E-03 0.882E-04 -.129E-02
   0.140E+03 -.201E+02 0.406E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.231E-02 0.233E-03 0.927E-03
   -.140E+03 0.201E+02 0.406E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.391E-04 -.804E-04 -.111E-02
   -.310E+02 0.552E+01 -.124E+01   0.304E+02 -.567E+01 0.112E+01   0.644E+00 0.148E+00 0.113E+00   0.189E-03 -.106E-02 0.994E-02
   0.310E+02 -.554E+01 -.992E+00   -.304E+02 0.568E+01 0.883E+00   -.642E+00 -.145E+00 0.115E+00   -.243E-02 -.834E-03 -.102E-01
   -.306E+02 -.479E+01 -.166E+01   0.300E+02 0.494E+01 0.150E+01   0.630E+00 -.155E+00 0.140E+00   0.146E-02 -.756E-03 0.130E-01
   0.310E+02 0.553E+01 -.942E+00   -.303E+02 -.568E+01 0.844E+00   -.641E+00 0.144E+00 0.112E+00   0.333E-02 0.277E-04 -.159E-01
 -----------------------------------------------------------------------------------------------
   -.117E+00 0.502E-01 -.872E+02   -.266E-12 -.259E-12 0.167E-12   0.119E+00 -.473E-01 0.870E+02   -.208E-02 -.318E-02 -.145E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.014617      0.007491      0.019563
      5.85174      4.41008      7.77832         0.008490     -0.000454      0.002958
      7.23227      0.58482      2.05292        -0.007485     -0.001126      0.003713
      1.49040      7.06570      7.77832         0.008411      0.000613      0.002239
      1.17849      1.78907      2.02970        -0.085897      0.012047      0.062488
      7.54419      5.86146      7.76259         0.001799     -0.006473      0.002617
      5.53982      2.03619      2.03720        -0.000774     -0.006730      0.003136
      3.18285      5.61433      7.76259         0.002009      0.006368      0.001783
      3.88750      5.58035      0.47905        -0.000479      0.000188     -0.001595
      4.83517      2.07017      6.20445         0.001262     -0.001325     -0.000989
      8.24884      5.89543      0.47905        -0.001381     -0.001092     -0.000476
      0.47384      1.75509      6.20445         0.001666      0.001371     -0.002387
      2.19921      7.04183      0.44383         0.004348     -0.003454     -0.001270
      6.52346      0.60869      6.16923        -0.002996      0.000170     -0.000815
      6.56055      4.43396      0.44383         0.003083      0.000683     -0.000163
      2.16213      3.21657      6.16923        -0.003403     -0.000081     -0.002229
      4.95944      4.93485      3.06032         0.002077     -0.004364     -0.005110
      3.76324      2.71567      8.78572        -0.002052      0.004406     -0.006772
      0.59810      6.54093      3.06032         0.002303      0.005234     -0.005876
      8.12457      1.10959      8.78572        -0.002214     -0.004069     -0.008108
      4.40000      4.87738      5.22096        -0.000318     -0.006002      0.002657
      4.32268      2.77314     10.94636         0.000180      0.007056      0.001573
      0.03866      6.59841      5.22096         0.000406      0.007664      0.001410
      8.68401      1.05212     10.94636        -0.002814     -0.008499     -0.003709
      2.37244      2.12406      1.73943         0.090387     -0.019485     -0.086561
      6.35023      5.52646      7.46483        -0.014608      0.016201     -0.013686
      6.73378      1.70120      1.73943         0.013478      0.017567     -0.014134
      1.98889      5.94933      7.46483        -0.014385     -0.016115     -0.013855
      2.81168      6.04831      0.95156        -0.006760     -0.005490      0.012734
      5.91099      1.60222      6.67695         0.005324      0.007563      0.013179
      7.17302      5.42748      0.95156        -0.005331      0.006978      0.012856
      1.54966      2.22304      6.67695         0.005566     -0.007551      0.013670
      4.70718      4.30298      4.13649        -0.000664      0.014352      0.004363
      4.01549      3.34754      9.86189         0.001101     -0.014574      0.006397
      0.34584      7.17281      4.13649        -0.000862     -0.016939      0.005903
      8.37683      0.47772      9.86189         0.001110      0.015416      0.007726
      2.98832      1.39735      1.17067         0.016761      0.001936      0.008807
      5.73435      6.25318      6.89606         0.001006     -0.002221      0.001135
      7.34966      2.42791      1.17067        -0.000812     -0.002391      0.001038
      1.37301      5.22261      6.89606         0.000996      0.002180      0.001142
      2.37727      5.57205      1.85315         0.000551      0.000848     -0.000607
      6.34540      2.07847      7.57855        -0.000274     -0.001168     -0.000489
      6.73861      5.90374      1.85315         0.000267     -0.001155     -0.000532
      1.98406      1.74679      7.57855        -0.000304      0.001190     -0.000452
      4.76269      3.19589      4.11436        -0.000210      0.001049     -0.001311
      3.95998      4.45464      9.83976         0.000126     -0.001003     -0.001202
      0.40136      0.62937      4.11436        -0.000662     -0.000117     -0.000483
      8.32132      7.02115      9.83976         0.000192      0.000870     -0.001387
      0.71609      4.85159      3.46300        -0.000376      0.003106     -0.000479
      8.00658      2.79893      9.18840         0.000782     -0.002595      0.001484
      5.07743      6.62420      3.46300        -0.000797     -0.002549      0.001319
      3.64524      1.02633      9.18840         0.000738      0.002327      0.001532
      0.74117      3.15247      3.13074        -0.005528      0.016045      0.009169
      7.98150      4.49805      8.85614         0.002820     -0.007715      0.008045
      5.10251      0.67279      3.13074        -0.003019     -0.007306      0.007499
      3.62016      6.97773      8.85614         0.002863      0.007715      0.007973
      1.38574      3.72703      4.60455        -0.001688      0.002485     -0.005812
      7.33694      3.92350     10.32994         0.002776     -0.002760     -0.006992
      5.74708      0.09823      4.60455        -0.002878     -0.002675     -0.006847
      2.97560      7.55229     10.32994         0.002546      0.002762     -0.006463
      7.95018      4.68042      4.99747         0.003907     -0.003471     -0.001947
      0.77249      2.97011     10.72287        -0.003621      0.003729     -0.000995
      3.58884      6.79537      4.99747         0.003579      0.003730     -0.001562
      5.13383      0.85515     10.72287        -0.003785     -0.003951     -0.001447
      8.13240      3.03149      5.17369        -0.000548      0.006486     -0.003525
      0.59027      4.61903     10.89909         0.000708     -0.007021     -0.003843
      3.77106      0.79377      5.17369        -0.000485     -0.006747     -0.003716
      4.95161      6.85675     10.89909         0.000511      0.006917     -0.003782
      0.63090      3.88174      3.88237         0.010206     -0.015078     -0.005608
      8.09177      3.76879      9.60776        -0.009343      0.005581     -0.001440
      4.99224      7.59405      3.88237         0.009023      0.005396     -0.001651
      3.73043      0.05648      9.60776        -0.009370     -0.005312     -0.001323
      8.04581      3.79255      4.47702        -0.010662     -0.004845      0.002658
      0.67686      3.85797     10.20242         0.010614      0.004159      0.003585
      3.68447      0.03271      4.47702        -0.010617      0.004470      0.003571
      5.03820      7.61781     10.20242         0.010753     -0.004149      0.003116
      4.72373      3.82033      1.26521        -0.000589     -0.000439     -0.000964
      3.99894      3.83020      6.99060        -0.000253     -0.000550     -0.001309
      0.36239      0.00493      1.26521        -0.000887     -0.006315     -0.008894
      8.36028      7.64559      6.99060        -0.000976      0.001010     -0.000241
 -----------------------------------------------------------------------------------
    total drift:                               -0.000218     -0.000314     -0.159607


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62168739 eV

  energy  without entropy=     -482.63893220  energy(sigma->0) =     -482.62743566

 d Force =-0.1856867E-04[-0.937E-03, 0.900E-03]  d Energy =-0.3303841E-05-0.153E-04
 d Force =-0.1752175E+01[-0.174E+01,-0.176E+01]  d Ewald  =-0.1752280E+01 0.105E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  12/ 66
  Displacement:        2/  2
  Total:              24/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.93: real time    0.93
     LOOP+:  cpu time   40.65: real time   40.78


----------------------------------------- Iteration   26(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.77: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.86: real time    4.86

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.1263166E-02  (-0.6108947E-01)
 number of electron     312.0020643 magnetization 
 augmentation part       51.5839028 magnetization 

 Broyden mixing:
  rms(total) = 0.14646E-01    rms(broyden)= 0.14573E-01
  rms(prec ) = 0.16449E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.93864977
  -Hartree energ DENC   =    -10132.20697673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31988574
  PAW double counting   =     28144.03330193   -28905.17976002
  entropy T*S    EENTRO =         0.01714269
  eigenvalues    EBANDS =     -2544.05456746
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62042515 eV

  energy without entropy =     -482.63756783  energy(sigma->0) =     -482.62613938


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.44: real time    5.44
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.52: real time    5.53

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) :-0.3524272E-03  (-0.6797414E-03)
 number of electron     312.0020643 magnetization 
 augmentation part       51.5841472 magnetization 

 Broyden mixing:
  rms(total) = 0.75537E-02    rms(broyden)= 0.75455E-02
  rms(prec ) = 0.87561E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3576
  1.3576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.93864977
  -Hartree energ DENC   =    -10131.99590973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.30656927
  PAW double counting   =     28139.69910174   -28900.85061347
  entropy T*S    EENTRO =         0.01721540
  eigenvalues    EBANDS =     -2544.24768949
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62077757 eV

  energy without entropy =     -482.63799298  energy(sigma->0) =     -482.62651604


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.70: real time    5.70
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.78: real time    5.79

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) : 0.9548651E-04  (-0.4044291E-04)
 number of electron     312.0020643 magnetization 
 augmentation part       51.5845156 magnetization 

 Broyden mixing:
  rms(total) = 0.29505E-02    rms(broyden)= 0.29483E-02
  rms(prec ) = 0.33089E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3915
  0.9585  1.8244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.93864977
  -Hartree energ DENC   =    -10131.89893134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.30136786
  PAW double counting   =     28137.29551428   -28898.43610934
  entropy T*S    EENTRO =         0.01725635
  eigenvalues    EBANDS =     -2544.35032861
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62068209 eV

  energy without entropy =     -482.63793844  energy(sigma->0) =     -482.62643421


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.93: real time    5.94
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.01: real time    6.03

 eigenvalue-minimisations  :  4968
 total energy-change (2. order) : 0.5203633E-06  (-0.1030578E-04)
 number of electron     312.0020643 magnetization 
 augmentation part       51.5844498 magnetization 

 Broyden mixing:
  rms(total) = 0.13843E-02    rms(broyden)= 0.13838E-02
  rms(prec ) = 0.15466E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3244
  2.0447  0.9643  0.9643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.93864977
  -Hartree energ DENC   =    -10131.89518499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.30164910
  PAW double counting   =     28136.20996917   -28897.34849017
  entropy T*S    EENTRO =         0.01726122
  eigenvalues    EBANDS =     -2544.35643462
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62068157 eV

  energy without entropy =     -482.63794279  energy(sigma->0) =     -482.62643531


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.91: real time    5.91
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.95: real time    5.96

 eigenvalue-minimisations  :  5064
 total energy-change (2. order) : 0.4466960E-06  (-0.9656140E-06)
 number of electron     312.0020643 magnetization 
 augmentation part       51.5844498 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.93864977
  -Hartree energ DENC   =    -10131.89134163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.30154748
  PAW double counting   =     28135.66532374   -28896.80541863
  entropy T*S    EENTRO =         0.01726038
  eigenvalues    EBANDS =     -2544.35860116
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62068112 eV

  energy without entropy =     -482.63794150  energy(sigma->0) =     -482.62643458


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8710
   2-  1s   -505.8683
   3-  1s   -505.8691
   4-  1s   -505.8693
   5-  1s   -506.0299
   6-  1s   -506.0264
   7-  1s   -506.0261
   8-  1s   -506.0264
   9-  1s   -506.0368
  10-  1s   -506.0315
  11-  1s   -506.0312
  12-  1s   -506.0323
  13-  1s   -506.1757
  14-  1s   -506.1467
  15-  1s   -506.1421
  16-  1s   -506.1469
  17-  1s   -505.9703
  18-  1s   -505.9715
  19-  1s   -505.9775
  20-  1s   -505.9749
  21-  1s   -505.9144
  22-  1s   -505.9122
  23-  1s   -505.9184
  24-  1s   -505.9184
  25-  1s   -267.2602
  26-  1s   -267.2565
  27-  1s   -267.2566
  28-  1s   -267.2571
  29-  1s   -267.4045
  30-  1s   -267.3737
  31-  1s   -267.3715
  32-  1s   -267.3742
  33-  1s   -267.2724
  34-  1s   -267.2716
  35-  1s   -267.2775
  36-  1s   -267.2762
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3157
  70-  1s   -378.3137
  71-  1s   -378.3137
  72-  1s   -378.3142
  73-  1s   -376.6147
  74-  1s   -376.6140
  75-  1s   -376.6143
  76-  1s   -376.6071
  77-  1s  -9518.5351  2s  -1151.9795  2p   -997.6298  3s   -123.5644  3p    -77.7618
     
  78-  1s  -9518.5425  2s  -1151.9865  2p   -997.6368  3s   -123.5708  3p    -77.7681
     
  79-  1s  -9518.5485  2s  -1151.9925  2p   -997.6428  3s   -123.5769  3p    -77.7743
     
  80-  1s  -9518.5442  2s  -1151.9882  2p   -997.6385  3s   -123.5723  3p    -77.7697
     

 E-fermi :  -0.6829     XC(G=0):  -8.6686     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0651      2.00000
      2     -22.0190      2.00000
      3     -21.9407      2.00000
      4     -21.9234      2.00000
      5     -21.8675      2.00000
      6     -21.8622      2.00000
      7     -21.8342      2.00000
      8     -21.8226      2.00000
      9     -21.8079      2.00000
     10     -21.7896      2.00000
     11     -21.7834      2.00000
     12     -21.7667      2.00000
     13     -20.0411      2.00000
     14     -20.0339      2.00000
     15     -20.0317      2.00000
     16     -20.0292      2.00000
     17     -19.8429      2.00000
     18     -19.7907      2.00000
     19     -19.6567      2.00000
     20     -19.6453      2.00000
     21     -19.5971      2.00000
     22     -19.5797      2.00000
     23     -19.5550      2.00000
     24     -19.5420      2.00000
     25     -19.5178      2.00000
     26     -19.4682      2.00000
     27     -19.4667      2.00000
     28     -19.4648      2.00000
     29     -14.4696      2.00000
     30     -14.4672      2.00000
     31     -14.4618      2.00000
     32     -14.4591      2.00000
     33      -9.9376      2.00000
     34      -9.8845      2.00000
     35      -9.8653      2.00000
     36      -9.8060      2.00000
     37      -9.7416      2.00000
     38      -9.6709      2.00000
     39      -9.5988      2.00000
     40      -9.5924      2.00000
     41      -9.2710      2.00000
     42      -9.1529      2.00000
     43      -9.1306      2.00000
     44      -9.0400      2.00000
     45      -8.5981      2.00000
     46      -8.5965      2.00000
     47      -8.5915      2.00000
     48      -8.5706      2.00000
     49      -8.5225      2.00000
     50      -8.5211      2.00000
     51      -8.2622      2.00000
     52      -8.2450      2.00000
     53      -8.2323      2.00000
     54      -8.2248      2.00000
     55      -7.8147      2.00000
     56      -7.6440      2.00000
     57      -7.6261      2.00000
     58      -7.6072      2.00000
     59      -7.5378      2.00000
     60      -7.4418      2.00000
     61      -7.4287      2.00000
     62      -7.4188      2.00000
     63      -7.3516      2.00000
     64      -7.3354      2.00000
     65      -7.1522      2.00000
     66      -7.1361      2.00000
     67      -7.1288      2.00000
     68      -7.0481      2.00000
     69      -6.8052      2.00000
     70      -6.7697      2.00000
     71      -6.7388      2.00000
     72      -6.7281      2.00000
     73      -6.6520      2.00000
     74      -6.5488      2.00000
     75      -6.4855      2.00000
     76      -6.3969      2.00000
     77      -6.2654      2.00000
     78      -6.2062      2.00000
     79      -6.1093      2.00000
     80      -6.0820      2.00000
     81      -6.0517      2.00000
     82      -5.9058      2.00000
     83      -5.7568      2.00000
     84      -5.7149      2.00000
     85      -5.6797      2.00000
     86      -5.5962      2.00000
     87      -5.5731      2.00000
     88      -5.5508      2.00000
     89      -5.4933      2.00000
     90      -5.4468      2.00000
     91      -5.4167      2.00000
     92      -5.4022      2.00000
     93      -5.3011      2.00000
     94      -5.2333      2.00000
     95      -5.1427      2.00000
     96      -5.0654      2.00000
     97      -4.9865      2.00000
     98      -4.9591      2.00000
     99      -4.8242      2.00000
    100      -4.7696      2.00000
    101      -4.7545      2.00000
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    104      -4.5683      2.00000
    105      -4.5177      2.00000
    106      -4.4813      2.00000
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    108      -4.4185      2.00000
    109      -4.2602      2.00000
    110      -4.2426      2.00000
    111      -4.2032      2.00000
    112      -4.1348      2.00000
    113      -4.0983      2.00000
    114      -3.8953      2.00000
    115      -3.7725      2.00000
    116      -3.7669      2.00000
    117      -3.7465      2.00000
    118      -3.3502      2.00000
    119      -2.9819      2.00000
    120      -2.8442      2.00000
    121      -2.8106      2.00000
    122      -2.7221      2.00000
    123      -2.6724      2.00000
    124      -2.6625      2.00000
    125      -2.5908      2.00000
    126      -2.5061      2.00000
    127      -2.4770      2.00000
    128      -2.4442      2.00000
    129      -2.3618      2.00000
    130      -2.3125      2.00000
    131      -2.2924      2.00000
    132      -2.2893      2.00000
    133      -2.2025      2.00000
    134      -2.1677      2.00000
    135      -2.1076      2.00000
    136      -2.0876      2.00000
    137      -2.0761      2.00000
    138      -2.0559      2.00000
    139      -1.8703      2.00000
    140      -1.8643      2.00000
    141      -1.8267      2.00000
    142      -1.6537      2.00000
    143      -1.6416      2.00000
    144      -1.6299      2.00000
    145      -1.3530      2.00000
    146      -1.3059      2.00000
    147      -1.3056      2.00000
    148      -1.2423      2.00000
    149      -1.2400      2.00000
    150      -1.2141      2.00000
    151      -1.1640      2.00000
    152      -1.0570      2.00000
    153      -1.0273      2.00001
    154      -0.8151      2.06837
    155      -0.7466      1.87192
    156      -0.6967      1.23053
    157       3.5837      0.00000
    158       3.6260      0.00000
    159       3.6908      0.00000
    160       3.7603      0.00000
    161       3.7812      0.00000
    162       3.8880      0.00000
    163       4.0176      0.00000
    164       4.0679      0.00000
    165       4.1129      0.00000
    166       4.1259      0.00000
    167       4.2109      0.00000
    168       4.3909      0.00000
    169       4.6197      0.00000
    170       5.1047      0.00000
    171       5.7020      0.00000
    172       5.8616      0.00000
    173       6.0742      0.00000
    174       6.1394      0.00000
    175       6.3201      0.00000
    176       6.3991      0.00000
    177       6.5801      0.00000
    178       6.5972      0.00000
    179       6.7146      0.00000
    180       6.7671      0.00000
    181       6.8686      0.00000
    182       7.1127      0.00000
    183       7.1311      0.00000
    184       7.4119      0.00000
    185       7.4699      0.00000
    186       7.6084      0.00000
    187       7.7299      0.00000
    188       7.7428      0.00000
    189       7.8673      0.00000
    190       7.9215      0.00000
    191       8.0121      0.00000
    192       8.2307      0.00000
    193       8.2331      0.00000
    194       8.2646      0.00000
    195       8.3177      0.00000
    196       8.4373      0.00000
    197       8.5593      0.00000
    198       8.7075      0.00000
    199       8.7351      0.00000
    200       8.7656      0.00000
    201       8.9234      0.00000
    202       9.0867      0.00000
    203       9.2589      0.00000
    204       9.2777      0.00000
    205       9.2809      0.00000
    206       9.3788      0.00000
    207       9.4440      0.00000
    208       9.5965      0.00000
    209       9.7446      0.00000
    210       9.7469      0.00000
    211       9.7586      0.00000
    212       9.9024      0.00000
    213       9.9966      0.00000
    214      10.1732      0.00000
    215      10.1807      0.00000
    216      10.1923      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0390      2.00000
      2     -21.9990      2.00000
      3     -21.9771      2.00000
      4     -21.9485      2.00000
      5     -21.8540      2.00000
      6     -21.8510      2.00000
      7     -21.8341      2.00000
      8     -21.8266      2.00000
      9     -21.8066      2.00000
     10     -21.7993      2.00000
     11     -21.7815      2.00000
     12     -21.7711      2.00000
     13     -20.0385      2.00000
     14     -20.0342      2.00000
     15     -20.0325      2.00000
     16     -20.0301      2.00000
     17     -19.8008      2.00000
     18     -19.7559      2.00000
     19     -19.7095      2.00000
     20     -19.6846      2.00000
     21     -19.5762      2.00000
     22     -19.5597      2.00000
     23     -19.5478      2.00000
     24     -19.5409      2.00000
     25     -19.5149      2.00000
     26     -19.4886      2.00000
     27     -19.4734      2.00000
     28     -19.4711      2.00000
     29     -14.4676      2.00000
     30     -14.4653      2.00000
     31     -14.4635      2.00000
     32     -14.4606      2.00000
     33      -9.9216      2.00000
     34      -9.8918      2.00000
     35      -9.8401      2.00000
     36      -9.8105      2.00000
     37      -9.7199      2.00000
     38      -9.6568      2.00000
     39      -9.6437      2.00000
     40      -9.6189      2.00000
     41      -9.2400      2.00000
     42      -9.1825      2.00000
     43      -9.0579      2.00000
     44      -9.0256      2.00000
     45      -8.6118      2.00000
     46      -8.6027      2.00000
     47      -8.5881      2.00000
     48      -8.5778      2.00000
     49      -8.4769      2.00000
     50      -8.4165      2.00000
     51      -8.2999      2.00000
     52      -8.2595      2.00000
     53      -8.2434      2.00000
     54      -8.1905      2.00000
     55      -8.1107      2.00000
     56      -7.9631      2.00000
     57      -7.5902      2.00000
     58      -7.5261      2.00000
     59      -7.4504      2.00000
     60      -7.4179      2.00000
     61      -7.4174      2.00000
     62      -7.3908      2.00000
     63      -7.3862      2.00000
     64      -7.3539      2.00000
     65      -7.1425      2.00000
     66      -7.1291      2.00000
     67      -7.0791      2.00000
     68      -7.0569      2.00000
     69      -6.7829      2.00000
     70      -6.7300      2.00000
     71      -6.6834      2.00000
     72      -6.6357      2.00000
     73      -6.5879      2.00000
     74      -6.5624      2.00000
     75      -6.4216      2.00000
     76      -6.3950      2.00000
     77      -6.3053      2.00000
     78      -6.2459      2.00000
     79      -6.2119      2.00000
     80      -6.1379      2.00000
     81      -5.9810      2.00000
     82      -5.8470      2.00000
     83      -5.8402      2.00000
     84      -5.7247      2.00000
     85      -5.6893      2.00000
     86      -5.6140      2.00000
     87      -5.5805      2.00000
     88      -5.5540      2.00000
     89      -5.5066      2.00000
     90      -5.4901      2.00000
     91      -5.4275      2.00000
     92      -5.4169      2.00000
     93      -5.1935      2.00000
     94      -5.1607      2.00000
     95      -5.1478      2.00000
     96      -5.0739      2.00000
     97      -4.8651      2.00000
     98      -4.8110      2.00000
     99      -4.7854      2.00000
    100      -4.6897      2.00000
    101      -4.6790      2.00000
    102      -4.6264      2.00000
    103      -4.6228      2.00000
    104      -4.5679      2.00000
    105      -4.5647      2.00000
    106      -4.5110      2.00000
    107      -4.4944      2.00000
    108      -4.4368      2.00000
    109      -4.2503      2.00000
    110      -4.2285      2.00000
    111      -4.1590      2.00000
    112      -4.1432      2.00000
    113      -4.1026      2.00000
    114      -4.0446      2.00000
    115      -4.0235      2.00000
    116      -3.9776      2.00000
    117      -3.6307      2.00000
    118      -3.2887      2.00000
    119      -3.2714      2.00000
    120      -3.1072      2.00000
    121      -2.6449      2.00000
    122      -2.6424      2.00000
    123      -2.5922      2.00000
    124      -2.5399      2.00000
    125      -2.4781      2.00000
    126      -2.4324      2.00000
    127      -2.3996      2.00000
    128      -2.3953      2.00000
    129      -2.3099      2.00000
    130      -2.2706      2.00000
    131      -2.2412      2.00000
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    133      -2.1941      2.00000
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    135      -2.1446      2.00000
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    139      -1.9757      2.00000
    140      -1.8602      2.00000
    141      -1.8548      2.00000
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    143      -1.6651      2.00000
    144      -1.6590      2.00000
    145      -1.3648      2.00000
    146      -1.2937      2.00000
    147      -1.2854      2.00000
    148      -1.2701      2.00000
    149      -1.1878      2.00000
    150      -1.1793      2.00000
    151      -1.0918      2.00000
    152      -1.0389      2.00001
    153      -0.9920      2.00011
    154      -0.9053      2.00726
    155      -0.8499      2.03975
    156      -0.8215      2.06451
    157       3.5973      0.00000
    158       3.6715      0.00000
    159       3.7421      0.00000
    160       3.8085      0.00000
    161       3.8474      0.00000
    162       3.8692      0.00000
    163       3.9456      0.00000
    164       3.9815      0.00000
    165       4.0919      0.00000
    166       4.1526      0.00000
    167       4.2197      0.00000
    168       4.3331      0.00000
    169       4.8237      0.00000
    170       5.2869      0.00000
    171       5.2952      0.00000
    172       5.6501      0.00000
    173       6.0308      0.00000
    174       6.0918      0.00000
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    177       6.5865      0.00000
    178       6.6054      0.00000
    179       6.7469      0.00000
    180       6.8540      0.00000
    181       6.9325      0.00000
    182       7.0513      0.00000
    183       7.1401      0.00000
    184       7.2964      0.00000
    185       7.4432      0.00000
    186       7.5844      0.00000
    187       7.6268      0.00000
    188       7.8734      0.00000
    189       7.9651      0.00000
    190       7.9954      0.00000
    191       8.1629      0.00000
    192       8.1965      0.00000
    193       8.3445      0.00000
    194       8.4212      0.00000
    195       8.4637      0.00000
    196       8.5292      0.00000
    197       8.6284      0.00000
    198       8.7013      0.00000
    199       8.7905      0.00000
    200       8.9034      0.00000
    201       9.0020      0.00000
    202       9.1244      0.00000
    203       9.1611      0.00000
    204       9.2255      0.00000
    205       9.2468      0.00000
    206       9.2971      0.00000
    207       9.3234      0.00000
    208       9.5388      0.00000
    209       9.6533      0.00000
    210       9.7180      0.00000
    211       9.9630      0.00000
    212      10.0208      0.00000
    213      10.0667      0.00000
    214      10.0999      0.00000
    215      10.1427      0.00000
    216      10.1595      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0343      2.00000
      2     -22.0036      2.00000
      3     -21.9319      2.00000
      4     -21.9135      2.00000
      5     -21.9003      2.00000
      6     -21.8893      2.00000
      7     -21.8292      2.00000
      8     -21.8228      2.00000
      9     -21.8062      2.00000
     10     -21.7990      2.00000
     11     -21.7888      2.00000
     12     -21.7733      2.00000
     13     -20.0363      2.00000
     14     -20.0329      2.00000
     15     -20.0317      2.00000
     16     -20.0295      2.00000
     17     -19.8099      2.00000
     18     -19.7730      2.00000
     19     -19.6540      2.00000
     20     -19.6429      2.00000
     21     -19.6342      2.00000
     22     -19.6271      2.00000
     23     -19.5342      2.00000
     24     -19.5297      2.00000
     25     -19.4981      2.00000
     26     -19.4780      2.00000
     27     -19.4731      2.00000
     28     -19.4706      2.00000
     29     -14.4675      2.00000
     30     -14.4654      2.00000
     31     -14.4633      2.00000
     32     -14.4606      2.00000
     33      -9.8469      2.00000
     34      -9.7954      2.00000
     35      -9.7742      2.00000
     36      -9.7093      2.00000
     37      -9.6743      2.00000
     38      -9.6378      2.00000
     39      -9.5733      2.00000
     40      -9.5279      2.00000
     41      -9.4232      2.00000
     42      -9.2922      2.00000
     43      -9.2450      2.00000
     44      -9.2048      2.00000
     45      -8.7071      2.00000
     46      -8.6968      2.00000
     47      -8.5780      2.00000
     48      -8.5747      2.00000
     49      -8.4442      2.00000
     50      -8.4283      2.00000
     51      -8.2653      2.00000
     52      -8.2580      2.00000
     53      -8.2114      2.00000
     54      -8.1837      2.00000
     55      -8.0534      2.00000
     56      -7.9372      2.00000
     57      -7.5521      2.00000
     58      -7.5170      2.00000
     59      -7.4875      2.00000
     60      -7.4610      2.00000
     61      -7.4219      2.00000
     62      -7.3783      2.00000
     63      -7.3584      2.00000
     64      -7.3416      2.00000
     65      -7.1013      2.00000
     66      -7.0990      2.00000
     67      -7.0723      2.00000
     68      -7.0371      2.00000
     69      -6.7307      2.00000
     70      -6.6745      2.00000
     71      -6.6698      2.00000
     72      -6.6214      2.00000
     73      -6.5941      2.00000
     74      -6.5827      2.00000
     75      -6.4888      2.00000
     76      -6.4860      2.00000
     77      -6.3049      2.00000
     78      -6.3003      2.00000
     79      -6.2239      2.00000
     80      -6.2180      2.00000
     81      -6.0004      2.00000
     82      -5.9175      2.00000
     83      -5.7777      2.00000
     84      -5.7499      2.00000
     85      -5.6529      2.00000
     86      -5.5893      2.00000
     87      -5.5776      2.00000
     88      -5.5438      2.00000
     89      -5.5081      2.00000
     90      -5.4600      2.00000
     91      -5.4114      2.00000
     92      -5.3728      2.00000
     93      -5.2115      2.00000
     94      -5.1963      2.00000
     95      -5.0990      2.00000
     96      -5.0963      2.00000
     97      -4.8514      2.00000
     98      -4.8305      2.00000
     99      -4.7703      2.00000
    100      -4.7237      2.00000
    101      -4.6754      2.00000
    102      -4.6625      2.00000
    103      -4.6114      2.00000
    104      -4.5618      2.00000
    105      -4.5470      2.00000
    106      -4.5116      2.00000
    107      -4.4842      2.00000
    108      -4.4485      2.00000
    109      -4.2617      2.00000
    110      -4.2403      2.00000
    111      -4.2061      2.00000
    112      -4.2019      2.00000
    113      -4.1591      2.00000
    114      -4.0601      2.00000
    115      -4.0574      2.00000
    116      -4.0021      2.00000
    117      -3.4911      2.00000
    118      -3.2133      2.00000
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    120      -2.9921      2.00000
    121      -2.6189      2.00000
    122      -2.6128      2.00000
    123      -2.5434      2.00000
    124      -2.5332      2.00000
    125      -2.4460      2.00000
    126      -2.4229      2.00000
    127      -2.4096      2.00000
    128      -2.3037      2.00000
    129      -2.3010      2.00000
    130      -2.2635      2.00000
    131      -2.2499      2.00000
    132      -2.1939      2.00000
    133      -2.1842      2.00000
    134      -2.1648      2.00000
    135      -2.1170      2.00000
    136      -2.1050      2.00000
    137      -2.0175      2.00000
    138      -2.0162      2.00000
    139      -1.9463      2.00000
    140      -1.9215      2.00000
    141      -1.8366      2.00000
    142      -1.8175      2.00000
    143      -1.7744      2.00000
    144      -1.7218      2.00000
    145      -1.4761      2.00000
    146      -1.4470      2.00000
    147      -1.2751      2.00000
    148      -1.2674      2.00000
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    150      -1.1446      2.00000
    151      -1.0642      2.00000
    152      -1.0283      2.00001
    153      -1.0057      2.00005
    154      -0.8848      2.01504
    155      -0.8636      2.02829
    156      -0.8218      2.06434
    157       3.5389      0.00000
    158       3.5677      0.00000
    159       3.7189      0.00000
    160       3.7602      0.00000
    161       3.8012      0.00000
    162       3.8586      0.00000
    163       3.9181      0.00000
    164       3.9579      0.00000
    165       4.1961      0.00000
    166       4.2037      0.00000
    167       4.2875      0.00000
    168       4.3666      0.00000
    169       4.9107      0.00000
    170       5.3504      0.00000
    171       5.5836      0.00000
    172       5.7689      0.00000
    173       6.0292      0.00000
    174       6.1446      0.00000
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    176       6.3168      0.00000
    177       6.3383      0.00000
    178       6.4098      0.00000
    179       6.5734      0.00000
    180       6.7102      0.00000
    181       6.9489      0.00000
    182       6.9748      0.00000
    183       7.1230      0.00000
    184       7.1971      0.00000
    185       7.6628      0.00000
    186       7.6810      0.00000
    187       7.8108      0.00000
    188       7.9213      0.00000
    189       7.9338      0.00000
    190       8.0562      0.00000
    191       8.0907      0.00000
    192       8.1269      0.00000
    193       8.2228      0.00000
    194       8.2395      0.00000
    195       8.3940      0.00000
    196       8.5069      0.00000
    197       8.5418      0.00000
    198       8.6678      0.00000
    199       8.8122      0.00000
    200       8.8993      0.00000
    201       8.9028      0.00000
    202       9.0835      0.00000
    203       9.1813      0.00000
    204       9.2048      0.00000
    205       9.2529      0.00000
    206       9.4717      0.00000
    207       9.5539      0.00000
    208       9.6830      0.00000
    209       9.7504      0.00000
    210       9.8042      0.00000
    211       9.8846      0.00000
    212       9.9214      0.00000
    213       9.9894      0.00000
    214      10.0893      0.00000
    215      10.1246      0.00000
    216      10.2143      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0121      2.00000
      2     -21.9881      2.00000
      3     -21.9602      2.00000
      4     -21.9393      2.00000
      5     -21.8778      2.00000
      6     -21.8698      2.00000
      7     -21.8420      2.00000
      8     -21.8349      2.00000
      9     -21.8118      2.00000
     10     -21.8011      2.00000
     11     -21.7856      2.00000
     12     -21.7745      2.00000
     13     -20.0353      2.00000
     14     -20.0330      2.00000
     15     -20.0317      2.00000
     16     -20.0296      2.00000
     17     -19.7743      2.00000
     18     -19.7454      2.00000
     19     -19.6954      2.00000
     20     -19.6779      2.00000
     21     -19.6016      2.00000
     22     -19.5969      2.00000
     23     -19.5473      2.00000
     24     -19.5442      2.00000
     25     -19.5054      2.00000
     26     -19.5012      2.00000
     27     -19.4686      2.00000
     28     -19.4632      2.00000
     29     -14.4665      2.00000
     30     -14.4647      2.00000
     31     -14.4640      2.00000
     32     -14.4611      2.00000
     33      -9.8380      2.00000
     34      -9.8054      2.00000
     35      -9.7551      2.00000
     36      -9.7194      2.00000
     37      -9.6378      2.00000
     38      -9.6268      2.00000
     39      -9.5850      2.00000
     40      -9.5603      2.00000
     41      -9.3857      2.00000
     42      -9.2985      2.00000
     43      -9.2662      2.00000
     44      -9.2216      2.00000
     45      -8.7169      2.00000
     46      -8.7071      2.00000
     47      -8.5838      2.00000
     48      -8.5767      2.00000
     49      -8.4105      2.00000
     50      -8.3591      2.00000
     51      -8.3021      2.00000
     52      -8.2779      2.00000
     53      -8.2105      2.00000
     54      -8.1341      2.00000
     55      -8.1132      2.00000
     56      -7.9864      2.00000
     57      -7.5369      2.00000
     58      -7.5171      2.00000
     59      -7.4922      2.00000
     60      -7.4691      2.00000
     61      -7.3980      2.00000
     62      -7.3746      2.00000
     63      -7.3620      2.00000
     64      -7.3444      2.00000
     65      -7.0971      2.00000
     66      -7.0911      2.00000
     67      -7.0744      2.00000
     68      -7.0471      2.00000
     69      -6.7521      2.00000
     70      -6.6874      2.00000
     71      -6.6759      2.00000
     72      -6.6440      2.00000
     73      -6.5739      2.00000
     74      -6.5539      2.00000
     75      -6.4766      2.00000
     76      -6.4288      2.00000
     77      -6.3223      2.00000
     78      -6.3086      2.00000
     79      -6.2445      2.00000
     80      -6.2007      2.00000
     81      -5.9868      2.00000
     82      -5.9243      2.00000
     83      -5.8088      2.00000
     84      -5.7774      2.00000
     85      -5.6401      2.00000
     86      -5.6072      2.00000
     87      -5.5701      2.00000
     88      -5.5345      2.00000
     89      -5.5020      2.00000
     90      -5.4841      2.00000
     91      -5.4167      2.00000
     92      -5.3656      2.00000
     93      -5.2232      2.00000
     94      -5.1638      2.00000
     95      -5.1188      2.00000
     96      -5.1034      2.00000
     97      -4.8875      2.00000
     98      -4.8293      2.00000
     99      -4.7770      2.00000
    100      -4.7375      2.00000
    101      -4.6965      2.00000
    102      -4.6690      2.00000
    103      -4.6239      2.00000
    104      -4.6125      2.00000
    105      -4.5836      2.00000
    106      -4.5128      2.00000
    107      -4.4621      2.00000
    108      -4.4250      2.00000
    109      -4.2661      2.00000
    110      -4.2483      2.00000
    111      -4.2397      2.00000
    112      -4.2162      2.00000
    113      -4.1134      2.00000
    114      -4.0404      2.00000
    115      -4.0110      2.00000
    116      -3.8816      2.00000
    117      -3.3345      2.00000
    118      -3.1311      2.00000
    119      -2.9354      2.00000
    120      -2.8812      2.00000
    121      -2.8053      2.00000
    122      -2.7654      2.00000
    123      -2.6226      2.00000
    124      -2.5359      2.00000
    125      -2.4783      2.00000
    126      -2.4228      2.00000
    127      -2.3659      2.00000
    128      -2.3337      2.00000
    129      -2.2973      2.00000
    130      -2.2726      2.00000
    131      -2.2433      2.00000
    132      -2.2124      2.00000
    133      -2.1741      2.00000
    134      -2.1123      2.00000
    135      -2.0780      2.00000
    136      -2.0483      2.00000
    137      -2.0135      2.00000
    138      -1.9906      2.00000
    139      -1.9609      2.00000
    140      -1.9298      2.00000
    141      -1.8623      2.00000
    142      -1.8001      2.00000
    143      -1.7551      2.00000
    144      -1.7388      2.00000
    145      -1.4818      2.00000
    146      -1.4482      2.00000
    147      -1.3473      2.00000
    148      -1.2886      2.00000
    149      -1.2333      2.00000
    150      -1.1685      2.00000
    151      -1.1334      2.00000
    152      -1.1047      2.00000
    153      -0.9562      2.00077
    154      -0.8904      2.01245
    155      -0.8296      2.05815
    156      -0.7741      2.02700
    157       3.5893      0.00000
    158       3.6333      0.00000
    159       3.7010      0.00000
    160       3.7584      0.00000
    161       3.8228      0.00000
    162       3.8693      0.00000
    163       3.9047      0.00000
    164       3.9465      0.00000
    165       4.1287      0.00000
    166       4.2138      0.00000
    167       4.2614      0.00000
    168       4.3302      0.00000
    169       5.0682      0.00000
    170       5.4356      0.00000
    171       5.5043      0.00000
    172       5.7121      0.00000
    173       5.8473      0.00000
    174       5.9914      0.00000
    175       6.0466      0.00000
    176       6.1670      0.00000
    177       6.3463      0.00000
    178       6.3968      0.00000
    179       6.4609      0.00000
    180       6.6048      0.00000
    181       7.0566      0.00000
    182       7.1066      0.00000
    183       7.2681      0.00000
    184       7.3398      0.00000
    185       7.6645      0.00000
    186       7.7634      0.00000
    187       7.8533      0.00000
    188       7.9509      0.00000
    189       8.0367      0.00000
    190       8.0692      0.00000
    191       8.1403      0.00000
    192       8.2212      0.00000
    193       8.3413      0.00000
    194       8.3688      0.00000
    195       8.4273      0.00000
    196       8.4800      0.00000
    197       8.6128      0.00000
    198       8.6658      0.00000
    199       8.8268      0.00000
    200       8.9425      0.00000
    201       9.0515      0.00000
    202       9.1142      0.00000
    203       9.1698      0.00000
    204       9.2751      0.00000
    205       9.3040      0.00000
    206       9.4110      0.00000
    207       9.5110      0.00000
    208       9.5714      0.00000
    209       9.6626      0.00000
    210       9.7447      0.00000
    211       9.8149      0.00000
    212       9.8993      0.00000
    213       9.9857      0.00000
    214      10.0334      0.00000
    215      10.1085      0.00000
    216      10.1506      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0390      2.00000
      2     -21.9990      2.00000
      3     -21.9772      2.00000
      4     -21.9485      2.00000
      5     -21.8549      2.00000
      6     -21.8502      2.00000
      7     -21.8322      2.00000
      8     -21.8286      2.00000
      9     -21.8067      2.00000
     10     -21.7990      2.00000
     11     -21.7815      2.00000
     12     -21.7712      2.00000
     13     -20.0384      2.00000
     14     -20.0343      2.00000
     15     -20.0326      2.00000
     16     -20.0300      2.00000
     17     -19.8008      2.00000
     18     -19.7558      2.00000
     19     -19.7094      2.00000
     20     -19.6847      2.00000
     21     -19.5763      2.00000
     22     -19.5595      2.00000
     23     -19.5480      2.00000
     24     -19.5408      2.00000
     25     -19.5149      2.00000
     26     -19.4886      2.00000
     27     -19.4735      2.00000
     28     -19.4711      2.00000
     29     -14.4676      2.00000
     30     -14.4653      2.00000
     31     -14.4635      2.00000
     32     -14.4606      2.00000
     33      -9.9215      2.00000
     34      -9.8921      2.00000
     35      -9.8398      2.00000
     36      -9.8107      2.00000
     37      -9.7198      2.00000
     38      -9.6569      2.00000
     39      -9.6441      2.00000
     40      -9.6184      2.00000
     41      -9.2403      2.00000
     42      -9.1820      2.00000
     43      -9.0583      2.00000
     44      -9.0253      2.00000
     45      -8.6118      2.00000
     46      -8.6025      2.00000
     47      -8.5879      2.00000
     48      -8.5780      2.00000
     49      -8.4769      2.00000
     50      -8.4168      2.00000
     51      -8.3001      2.00000
     52      -8.2593      2.00000
     53      -8.2436      2.00000
     54      -8.1901      2.00000
     55      -8.1103      2.00000
     56      -7.9636      2.00000
     57      -7.5903      2.00000
     58      -7.5253      2.00000
     59      -7.4513      2.00000
     60      -7.4174      2.00000
     61      -7.4171      2.00000
     62      -7.3908      2.00000
     63      -7.3865      2.00000
     64      -7.3542      2.00000
     65      -7.1421      2.00000
     66      -7.1289      2.00000
     67      -7.0797      2.00000
     68      -7.0566      2.00000
     69      -6.7833      2.00000
     70      -6.7294      2.00000
     71      -6.6839      2.00000
     72      -6.6351      2.00000
     73      -6.5880      2.00000
     74      -6.5626      2.00000
     75      -6.4217      2.00000
     76      -6.3952      2.00000
     77      -6.3055      2.00000
     78      -6.2461      2.00000
     79      -6.2113      2.00000
     80      -6.1378      2.00000
     81      -5.9809      2.00000
     82      -5.8463      2.00000
     83      -5.8410      2.00000
     84      -5.7244      2.00000
     85      -5.6893      2.00000
     86      -5.6146      2.00000
     87      -5.5806      2.00000
     88      -5.5534      2.00000
     89      -5.5064      2.00000
     90      -5.4899      2.00000
     91      -5.4279      2.00000
     92      -5.4167      2.00000
     93      -5.1947      2.00000
     94      -5.1600      2.00000
     95      -5.1476      2.00000
     96      -5.0740      2.00000
     97      -4.8648      2.00000
     98      -4.8111      2.00000
     99      -4.7854      2.00000
    100      -4.6898      2.00000
    101      -4.6788      2.00000
    102      -4.6261      2.00000
    103      -4.6233      2.00000
    104      -4.5681      2.00000
    105      -4.5647      2.00000
    106      -4.5108      2.00000
    107      -4.4943      2.00000
    108      -4.4370      2.00000
    109      -4.2504      2.00000
    110      -4.2284      2.00000
    111      -4.1590      2.00000
    112      -4.1431      2.00000
    113      -4.1026      2.00000
    114      -4.0446      2.00000
    115      -4.0235      2.00000
    116      -3.9776      2.00000
    117      -3.6305      2.00000
    118      -3.2890      2.00000
    119      -3.2716      2.00000
    120      -3.1069      2.00000
    121      -2.6447      2.00000
    122      -2.6423      2.00000
    123      -2.5924      2.00000
    124      -2.5398      2.00000
    125      -2.4785      2.00000
    126      -2.4318      2.00000
    127      -2.3999      2.00000
    128      -2.3958      2.00000
    129      -2.3097      2.00000
    130      -2.2703      2.00000
    131      -2.2409      2.00000
    132      -2.2003      2.00000
    133      -2.1934      2.00000
    134      -2.1646      2.00000
    135      -2.1448      2.00000
    136      -2.1202      2.00000
    137      -2.0770      2.00000
    138      -2.0138      2.00000
    139      -1.9755      2.00000
    140      -1.8598      2.00000
    141      -1.8549      2.00000
    142      -1.7269      2.00000
    143      -1.6652      2.00000
    144      -1.6590      2.00000
    145      -1.3640      2.00000
    146      -1.2936      2.00000
    147      -1.2857      2.00000
    148      -1.2708      2.00000
    149      -1.1884      2.00000
    150      -1.1789      2.00000
    151      -1.0906      2.00000
    152      -1.0393      2.00001
    153      -0.9924      2.00011
    154      -0.9053      2.00726
    155      -0.8498      2.03979
    156      -0.8215      2.06455
    157       3.5980      0.00000
    158       3.6714      0.00000
    159       3.7390      0.00000
    160       3.8126      0.00000
    161       3.8460      0.00000
    162       3.8693      0.00000
    163       3.9456      0.00000
    164       3.9816      0.00000
    165       4.0918      0.00000
    166       4.1522      0.00000
    167       4.2196      0.00000
    168       4.3332      0.00000
    169       4.8236      0.00000
    170       5.2869      0.00000
    171       5.2955      0.00000
    172       5.6496      0.00000
    173       6.0297      0.00000
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    175       6.2632      0.00000
    176       6.3031      0.00000
    177       6.5867      0.00000
    178       6.6041      0.00000
    179       6.7462      0.00000
    180       6.8542      0.00000
    181       6.9331      0.00000
    182       7.0514      0.00000
    183       7.1396      0.00000
    184       7.2963      0.00000
    185       7.4438      0.00000
    186       7.5844      0.00000
    187       7.6261      0.00000
    188       7.8727      0.00000
    189       7.9663      0.00000
    190       7.9945      0.00000
    191       8.1626      0.00000
    192       8.1970      0.00000
    193       8.3444      0.00000
    194       8.4219      0.00000
    195       8.4657      0.00000
    196       8.5279      0.00000
    197       8.6288      0.00000
    198       8.7014      0.00000
    199       8.7919      0.00000
    200       8.9025      0.00000
    201       8.9999      0.00000
    202       9.1249      0.00000
    203       9.1620      0.00000
    204       9.2232      0.00000
    205       9.2463      0.00000
    206       9.2985      0.00000
    207       9.3233      0.00000
    208       9.5388      0.00000
    209       9.6538      0.00000
    210       9.7173      0.00000
    211       9.9641      0.00000
    212      10.0202      0.00000
    213      10.0668      0.00000
    214      10.0996      0.00000
    215      10.1437      0.00000
    216      10.1590      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0134      2.00000
      2     -21.9860      2.00000
      3     -21.9625      2.00000
      4     -21.9355      2.00000
      5     -21.8779      2.00000
      6     -21.8747      2.00000
      7     -21.8396      2.00000
      8     -21.8348      2.00000
      9     -21.8115      2.00000
     10     -21.8010      2.00000
     11     -21.7846      2.00000
     12     -21.7758      2.00000
     13     -20.0352      2.00000
     14     -20.0334      2.00000
     15     -20.0316      2.00000
     16     -20.0295      2.00000
     17     -19.7758      2.00000
     18     -19.7435      2.00000
     19     -19.6976      2.00000
     20     -19.6741      2.00000
     21     -19.6025      2.00000
     22     -19.5997      2.00000
     23     -19.5462      2.00000
     24     -19.5433      2.00000
     25     -19.5061      2.00000
     26     -19.5003      2.00000
     27     -19.4688      2.00000
     28     -19.4634      2.00000
     29     -14.4665      2.00000
     30     -14.4646      2.00000
     31     -14.4640      2.00000
     32     -14.4611      2.00000
     33      -9.8375      2.00000
     34      -9.8055      2.00000
     35      -9.7553      2.00000
     36      -9.7192      2.00000
     37      -9.6397      2.00000
     38      -9.6259      2.00000
     39      -9.5846      2.00000
     40      -9.5601      2.00000
     41      -9.3859      2.00000
     42      -9.2992      2.00000
     43      -9.2656      2.00000
     44      -9.2212      2.00000
     45      -8.7185      2.00000
     46      -8.7056      2.00000
     47      -8.5850      2.00000
     48      -8.5754      2.00000
     49      -8.4108      2.00000
     50      -8.3597      2.00000
     51      -8.3025      2.00000
     52      -8.2775      2.00000
     53      -8.2104      2.00000
     54      -8.1344      2.00000
     55      -8.1129      2.00000
     56      -7.9850      2.00000
     57      -7.5385      2.00000
     58      -7.5180      2.00000
     59      -7.4915      2.00000
     60      -7.4680      2.00000
     61      -7.3978      2.00000
     62      -7.3750      2.00000
     63      -7.3629      2.00000
     64      -7.3439      2.00000
     65      -7.0970      2.00000
     66      -7.0893      2.00000
     67      -7.0764      2.00000
     68      -7.0466      2.00000
     69      -6.7515      2.00000
     70      -6.6883      2.00000
     71      -6.6775      2.00000
     72      -6.6437      2.00000
     73      -6.5727      2.00000
     74      -6.5535      2.00000
     75      -6.4764      2.00000
     76      -6.4295      2.00000
     77      -6.3220      2.00000
     78      -6.3081      2.00000
     79      -6.2441      2.00000
     80      -6.2017      2.00000
     81      -5.9869      2.00000
     82      -5.9236      2.00000
     83      -5.8105      2.00000
     84      -5.7761      2.00000
     85      -5.6388      2.00000
     86      -5.6074      2.00000
     87      -5.5711      2.00000
     88      -5.5372      2.00000
     89      -5.5010      2.00000
     90      -5.4835      2.00000
     91      -5.4165      2.00000
     92      -5.3653      2.00000
     93      -5.2231      2.00000
     94      -5.1632      2.00000
     95      -5.1179      2.00000
     96      -5.1045      2.00000
     97      -4.8880      2.00000
     98      -4.8286      2.00000
     99      -4.7758      2.00000
    100      -4.7395      2.00000
    101      -4.6955      2.00000
    102      -4.6682      2.00000
    103      -4.6258      2.00000
    104      -4.6110      2.00000
    105      -4.5832      2.00000
    106      -4.5133      2.00000
    107      -4.4622      2.00000
    108      -4.4260      2.00000
    109      -4.2657      2.00000
    110      -4.2477      2.00000
    111      -4.2403      2.00000
    112      -4.2156      2.00000
    113      -4.1156      2.00000
    114      -4.0402      2.00000
    115      -4.0106      2.00000
    116      -3.8813      2.00000
    117      -3.3348      2.00000
    118      -3.1317      2.00000
    119      -2.9353      2.00000
    120      -2.8807      2.00000
    121      -2.8036      2.00000
    122      -2.7637      2.00000
    123      -2.6225      2.00000
    124      -2.5357      2.00000
    125      -2.4784      2.00000
    126      -2.4233      2.00000
    127      -2.3661      2.00000
    128      -2.3335      2.00000
    129      -2.2978      2.00000
    130      -2.2728      2.00000
    131      -2.2441      2.00000
    132      -2.2125      2.00000
    133      -2.1751      2.00000
    134      -2.1124      2.00000
    135      -2.0783      2.00000
    136      -2.0488      2.00000
    137      -2.0126      2.00000
    138      -1.9918      2.00000
    139      -1.9621      2.00000
    140      -1.9283      2.00000
    141      -1.8615      2.00000
    142      -1.8006      2.00000
    143      -1.7544      2.00000
    144      -1.7388      2.00000
    145      -1.4825      2.00000
    146      -1.4474      2.00000
    147      -1.3477      2.00000
    148      -1.2872      2.00000
    149      -1.2339      2.00000
    150      -1.1690      2.00000
    151      -1.1339      2.00000
    152      -1.1049      2.00000
    153      -0.9535      2.00088
    154      -0.8924      2.01162
    155      -0.8297      2.05812
    156      -0.7739      2.02627
    157       3.5888      0.00000
    158       3.6377      0.00000
    159       3.6938      0.00000
    160       3.7604      0.00000
    161       3.8233      0.00000
    162       3.8734      0.00000
    163       3.9003      0.00000
    164       3.9479      0.00000
    165       4.1303      0.00000
    166       4.2129      0.00000
    167       4.2596      0.00000
    168       4.3312      0.00000
    169       5.0678      0.00000
    170       5.4361      0.00000
    171       5.5045      0.00000
    172       5.7123      0.00000
    173       5.8475      0.00000
    174       5.9895      0.00000
    175       6.0482      0.00000
    176       6.1660      0.00000
    177       6.3463      0.00000
    178       6.3978      0.00000
    179       6.4606      0.00000
    180       6.6050      0.00000
    181       7.0557      0.00000
    182       7.1066      0.00000
    183       7.2684      0.00000
    184       7.3407      0.00000
    185       7.6645      0.00000
    186       7.7636      0.00000
    187       7.8528      0.00000
    188       7.9514      0.00000
    189       8.0361      0.00000
    190       8.0694      0.00000
    191       8.1392      0.00000
    192       8.2216      0.00000
    193       8.3413      0.00000
    194       8.3689      0.00000
    195       8.4286      0.00000
    196       8.4789      0.00000
    197       8.6133      0.00000
    198       8.6653      0.00000
    199       8.8257      0.00000
    200       8.9432      0.00000
    201       9.0522      0.00000
    202       9.1156      0.00000
    203       9.1666      0.00000
    204       9.2759      0.00000
    205       9.3034      0.00000
    206       9.4115      0.00000
    207       9.5116      0.00000
    208       9.5722      0.00000
    209       9.6619      0.00000
    210       9.7455      0.00000
    211       9.8146      0.00000
    212       9.8994      0.00000
    213       9.9867      0.00000
    214      10.0331      0.00000
    215      10.1092      0.00000
    216      10.1501      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0344      2.00000
      2     -22.0034      2.00000
      3     -21.9319      2.00000
      4     -21.9135      2.00000
      5     -21.8999      2.00000
      6     -21.8900      2.00000
      7     -21.8285      2.00000
      8     -21.8231      2.00000
      9     -21.8065      2.00000
     10     -21.7988      2.00000
     11     -21.7885      2.00000
     12     -21.7735      2.00000
     13     -20.0364      2.00000
     14     -20.0325      2.00000
     15     -20.0321      2.00000
     16     -20.0294      2.00000
     17     -19.8098      2.00000
     18     -19.7731      2.00000
     19     -19.6541      2.00000
     20     -19.6432      2.00000
     21     -19.6346      2.00000
     22     -19.6262      2.00000
     23     -19.5345      2.00000
     24     -19.5292      2.00000
     25     -19.4984      2.00000
     26     -19.4780      2.00000
     27     -19.4731      2.00000
     28     -19.4706      2.00000
     29     -14.4675      2.00000
     30     -14.4654      2.00000
     31     -14.4634      2.00000
     32     -14.4606      2.00000
     33      -9.8453      2.00000
     34      -9.7971      2.00000
     35      -9.7766      2.00000
     36      -9.7057      2.00000
     37      -9.6747      2.00000
     38      -9.6377      2.00000
     39      -9.5746      2.00000
     40      -9.5275      2.00000
     41      -9.4224      2.00000
     42      -9.2932      2.00000
     43      -9.2455      2.00000
     44      -9.2039      2.00000
     45      -8.7074      2.00000
     46      -8.6966      2.00000
     47      -8.5782      2.00000
     48      -8.5744      2.00000
     49      -8.4436      2.00000
     50      -8.4291      2.00000
     51      -8.2640      2.00000
     52      -8.2585      2.00000
     53      -8.2129      2.00000
     54      -8.1832      2.00000
     55      -8.0534      2.00000
     56      -7.9368      2.00000
     57      -7.5526      2.00000
     58      -7.5167      2.00000
     59      -7.4874      2.00000
     60      -7.4608      2.00000
     61      -7.4221      2.00000
     62      -7.3784      2.00000
     63      -7.3583      2.00000
     64      -7.3416      2.00000
     65      -7.1016      2.00000
     66      -7.0987      2.00000
     67      -7.0724      2.00000
     68      -7.0371      2.00000
     69      -6.7305      2.00000
     70      -6.6743      2.00000
     71      -6.6700      2.00000
     72      -6.6210      2.00000
     73      -6.5944      2.00000
     74      -6.5826      2.00000
     75      -6.4889      2.00000
     76      -6.4864      2.00000
     77      -6.3048      2.00000
     78      -6.3000      2.00000
     79      -6.2243      2.00000
     80      -6.2179      2.00000
     81      -5.9997      2.00000
     82      -5.9190      2.00000
     83      -5.7759      2.00000
     84      -5.7507      2.00000
     85      -5.6518      2.00000
     86      -5.5916      2.00000
     87      -5.5754      2.00000
     88      -5.5434      2.00000
     89      -5.5105      2.00000
     90      -5.4605      2.00000
     91      -5.4101      2.00000
     92      -5.3727      2.00000
     93      -5.2119      2.00000
     94      -5.1957      2.00000
     95      -5.0993      2.00000
     96      -5.0960      2.00000
     97      -4.8524      2.00000
     98      -4.8298      2.00000
     99      -4.7709      2.00000
    100      -4.7222      2.00000
    101      -4.6760      2.00000
    102      -4.6621      2.00000
    103      -4.6125      2.00000
    104      -4.5605      2.00000
    105      -4.5473      2.00000
    106      -4.5117      2.00000
    107      -4.4849      2.00000
    108      -4.4485      2.00000
    109      -4.2611      2.00000
    110      -4.2402      2.00000
    111      -4.2064      2.00000
    112      -4.2016      2.00000
    113      -4.1596      2.00000
    114      -4.0598      2.00000
    115      -4.0579      2.00000
    116      -4.0014      2.00000
    117      -3.4914      2.00000
    118      -3.2131      2.00000
    119      -3.0644      2.00000
    120      -2.9929      2.00000
    121      -2.6186      2.00000
    122      -2.6125      2.00000
    123      -2.5429      2.00000
    124      -2.5338      2.00000
    125      -2.4463      2.00000
    126      -2.4226      2.00000
    127      -2.4089      2.00000
    128      -2.3042      2.00000
    129      -2.3023      2.00000
    130      -2.2633      2.00000
    131      -2.2490      2.00000
    132      -2.1941      2.00000
    133      -2.1836      2.00000
    134      -2.1654      2.00000
    135      -2.1168      2.00000
    136      -2.1051      2.00000
    137      -2.0175      2.00000
    138      -2.0162      2.00000
    139      -1.9469      2.00000
    140      -1.9215      2.00000
    141      -1.8353      2.00000
    142      -1.8179      2.00000
    143      -1.7745      2.00000
    144      -1.7218      2.00000
    145      -1.4767      2.00000
    146      -1.4470      2.00000
    147      -1.2745      2.00000
    148      -1.2667      2.00000
    149      -1.1784      2.00000
    150      -1.1449      2.00000
    151      -1.0643      2.00000
    152      -1.0283      2.00001
    153      -1.0057      2.00005
    154      -0.8846      2.01511
    155      -0.8633      2.02854
    156      -0.8222      2.06408
    157       3.5391      0.00000
    158       3.5675      0.00000
    159       3.7205      0.00000
    160       3.7575      0.00000
    161       3.8005      0.00000
    162       3.8595      0.00000
    163       3.9221      0.00000
    164       3.9551      0.00000
    165       4.1923      0.00000
    166       4.2060      0.00000
    167       4.2893      0.00000
    168       4.3660      0.00000
    169       4.9111      0.00000
    170       5.3496      0.00000
    171       5.5838      0.00000
    172       5.7690      0.00000
    173       6.0300      0.00000
    174       6.1449      0.00000
    175       6.1572      0.00000
    176       6.3174      0.00000
    177       6.3357      0.00000
    178       6.4109      0.00000
    179       6.5738      0.00000
    180       6.7100      0.00000
    181       6.9495      0.00000
    182       6.9763      0.00000
    183       7.1228      0.00000
    184       7.1953      0.00000
    185       7.6629      0.00000
    186       7.6810      0.00000
    187       7.8118      0.00000
    188       7.9204      0.00000
    189       7.9331      0.00000
    190       8.0562      0.00000
    191       8.0920      0.00000
    192       8.1273      0.00000
    193       8.2222      0.00000
    194       8.2400      0.00000
    195       8.3933      0.00000
    196       8.5065      0.00000
    197       8.5410      0.00000
    198       8.6679      0.00000
    199       8.8149      0.00000
    200       8.8987      0.00000
    201       8.9014      0.00000
    202       9.0841      0.00000
    203       9.1809      0.00000
    204       9.2048      0.00000
    205       9.2525      0.00000
    206       9.4713      0.00000
    207       9.5560      0.00000
    208       9.6826      0.00000
    209       9.7485      0.00000
    210       9.8048      0.00000
    211       9.8839      0.00000
    212       9.9218      0.00000
    213       9.9905      0.00000
    214      10.0885      0.00000
    215      10.1231      0.00000
    216      10.2168      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0137      2.00000
      2     -21.9854      2.00000
      3     -21.9625      2.00000
      4     -21.9360      2.00000
      5     -21.8768      2.00000
      6     -21.8752      2.00000
      7     -21.8416      2.00000
      8     -21.8330      2.00000
      9     -21.8119      2.00000
     10     -21.8007      2.00000
     11     -21.7844      2.00000
     12     -21.7760      2.00000
     13     -20.0354      2.00000
     14     -20.0331      2.00000
     15     -20.0318      2.00000
     16     -20.0294      2.00000
     17     -19.7757      2.00000
     18     -19.7434      2.00000
     19     -19.6979      2.00000
     20     -19.6741      2.00000
     21     -19.6023      2.00000
     22     -19.5998      2.00000
     23     -19.5466      2.00000
     24     -19.5427      2.00000
     25     -19.5063      2.00000
     26     -19.5002      2.00000
     27     -19.4688      2.00000
     28     -19.4634      2.00000
     29     -14.4665      2.00000
     30     -14.4646      2.00000
     31     -14.4641      2.00000
     32     -14.4611      2.00000
     33      -9.8353      2.00000
     34      -9.8073      2.00000
     35      -9.7600      2.00000
     36      -9.7146      2.00000
     37      -9.6391      2.00000
     38      -9.6259      2.00000
     39      -9.5856      2.00000
     40      -9.5599      2.00000
     41      -9.3849      2.00000
     42      -9.3005      2.00000
     43      -9.2665      2.00000
     44      -9.2201      2.00000
     45      -8.7186      2.00000
     46      -8.7055      2.00000
     47      -8.5850      2.00000
     48      -8.5753      2.00000
     49      -8.4108      2.00000
     50      -8.3597      2.00000
     51      -8.3022      2.00000
     52      -8.2771      2.00000
     53      -8.2116      2.00000
     54      -8.1342      2.00000
     55      -8.1125      2.00000
     56      -7.9850      2.00000
     57      -7.5384      2.00000
     58      -7.5183      2.00000
     59      -7.4915      2.00000
     60      -7.4680      2.00000
     61      -7.3974      2.00000
     62      -7.3753      2.00000
     63      -7.3629      2.00000
     64      -7.3437      2.00000
     65      -7.0976      2.00000
     66      -7.0900      2.00000
     67      -7.0753      2.00000
     68      -7.0466      2.00000
     69      -6.7510      2.00000
     70      -6.6886      2.00000
     71      -6.6773      2.00000
     72      -6.6441      2.00000
     73      -6.5733      2.00000
     74      -6.5529      2.00000
     75      -6.4762      2.00000
     76      -6.4291      2.00000
     77      -6.3222      2.00000
     78      -6.3083      2.00000
     79      -6.2446      2.00000
     80      -6.2016      2.00000
     81      -5.9860      2.00000
     82      -5.9247      2.00000
     83      -5.8103      2.00000
     84      -5.7760      2.00000
     85      -5.6400      2.00000
     86      -5.6031      2.00000
     87      -5.5728      2.00000
     88      -5.5386      2.00000
     89      -5.5015      2.00000
     90      -5.4831      2.00000
     91      -5.4168      2.00000
     92      -5.3649      2.00000
     93      -5.2226      2.00000
     94      -5.1635      2.00000
     95      -5.1184      2.00000
     96      -5.1039      2.00000
     97      -4.8880      2.00000
     98      -4.8297      2.00000
     99      -4.7745      2.00000
    100      -4.7384      2.00000
    101      -4.6963      2.00000
    102      -4.6683      2.00000
    103      -4.6261      2.00000
    104      -4.6120      2.00000
    105      -4.5826      2.00000
    106      -4.5135      2.00000
    107      -4.4623      2.00000
    108      -4.4259      2.00000
    109      -4.2652      2.00000
    110      -4.2471      2.00000
    111      -4.2406      2.00000
    112      -4.2159      2.00000
    113      -4.1160      2.00000
    114      -4.0399      2.00000
    115      -4.0108      2.00000
    116      -3.8811      2.00000
    117      -3.3349      2.00000
    118      -3.1316      2.00000
    119      -2.9353      2.00000
    120      -2.8812      2.00000
    121      -2.8037      2.00000
    122      -2.7636      2.00000
    123      -2.6221      2.00000
    124      -2.5361      2.00000
    125      -2.4777      2.00000
    126      -2.4230      2.00000
    127      -2.3658      2.00000
    128      -2.3343      2.00000
    129      -2.2974      2.00000
    130      -2.2735      2.00000
    131      -2.2435      2.00000
    132      -2.2120      2.00000
    133      -2.1751      2.00000
    134      -2.1132      2.00000
    135      -2.0792      2.00000
    136      -2.0489      2.00000
    137      -2.0126      2.00000
    138      -1.9909      2.00000
    139      -1.9613      2.00000
    140      -1.9292      2.00000
    141      -1.8615      2.00000
    142      -1.8007      2.00000
    143      -1.7542      2.00000
    144      -1.7389      2.00000
    145      -1.4823      2.00000
    146      -1.4477      2.00000
    147      -1.3476      2.00000
    148      -1.2868      2.00000
    149      -1.2333      2.00000
    150      -1.1695      2.00000
    151      -1.1340      2.00000
    152      -1.1049      2.00000
    153      -0.9539      2.00086
    154      -0.8918      2.01188
    155      -0.8300      2.05787
    156      -0.7740      2.02644
    157       3.5885      0.00000
    158       3.6368      0.00000
    159       3.6963      0.00000
    160       3.7599      0.00000
    161       3.8205      0.00000
    162       3.8732      0.00000
    163       3.9045      0.00000
    164       3.9469      0.00000
    165       4.1271      0.00000
    166       4.2136      0.00000
    167       4.2630      0.00000
    168       4.3293      0.00000
    169       5.0683      0.00000
    170       5.4364      0.00000
    171       5.5031      0.00000
    172       5.7121      0.00000
    173       5.8480      0.00000
    174       5.9905      0.00000
    175       6.0469      0.00000
    176       6.1674      0.00000
    177       6.3454      0.00000
    178       6.3972      0.00000
    179       6.4621      0.00000
    180       6.6038      0.00000
    181       7.0567      0.00000
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    183       7.2685      0.00000
    184       7.3409      0.00000
    185       7.6648      0.00000
    186       7.7638      0.00000
    187       7.8528      0.00000
    188       7.9513      0.00000
    189       8.0358      0.00000
    190       8.0689      0.00000
    191       8.1385      0.00000
    192       8.2223      0.00000
    193       8.3414      0.00000
    194       8.3686      0.00000
    195       8.4289      0.00000
    196       8.4787      0.00000
    197       8.6134      0.00000
    198       8.6648      0.00000
    199       8.8270      0.00000
    200       8.9432      0.00000
    201       9.0527      0.00000
    202       9.1149      0.00000
    203       9.1670      0.00000
    204       9.2738      0.00000
    205       9.3047      0.00000
    206       9.4131      0.00000
    207       9.5098      0.00000
    208       9.5721      0.00000
    209       9.6619      0.00000
    210       9.7461      0.00000
    211       9.8144      0.00000
    212       9.8989      0.00000
    213       9.9870      0.00000
    214      10.0332      0.00000
    215      10.1081      0.00000
    216      10.1519      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0122      2.00000
      2     -21.9880      2.00000
      3     -21.9597      2.00000
      4     -21.9398      2.00000
      5     -21.8764      2.00000
      6     -21.8710      2.00000
      7     -21.8421      2.00000
      8     -21.8350      2.00000
      9     -21.8122      2.00000
     10     -21.8007      2.00000
     11     -21.7854      2.00000
     12     -21.7747      2.00000
     13     -20.0353      2.00000
     14     -20.0330      2.00000
     15     -20.0319      2.00000
     16     -20.0295      2.00000
     17     -19.7742      2.00000
     18     -19.7455      2.00000
     19     -19.6949      2.00000
     20     -19.6785      2.00000
     21     -19.6014      2.00000
     22     -19.5970      2.00000
     23     -19.5470      2.00000
     24     -19.5444      2.00000
     25     -19.5055      2.00000
     26     -19.5011      2.00000
     27     -19.4685      2.00000
     28     -19.4633      2.00000
     29     -14.4665      2.00000
     30     -14.4646      2.00000
     31     -14.4641      2.00000
     32     -14.4611      2.00000
     33      -9.8352      2.00000
     34      -9.8085      2.00000
     35      -9.7586      2.00000
     36      -9.7152      2.00000
     37      -9.6381      2.00000
     38      -9.6260      2.00000
     39      -9.5865      2.00000
     40      -9.5597      2.00000
     41      -9.3852      2.00000
     42      -9.2989      2.00000
     43      -9.2676      2.00000
     44      -9.2203      2.00000
     45      -8.7170      2.00000
     46      -8.7070      2.00000
     47      -8.5835      2.00000
     48      -8.5768      2.00000
     49      -8.4102      2.00000
     50      -8.3597      2.00000
     51      -8.3027      2.00000
     52      -8.2768      2.00000
     53      -8.2109      2.00000
     54      -8.1341      2.00000
     55      -8.1131      2.00000
     56      -7.9864      2.00000
     57      -7.5368      2.00000
     58      -7.5176      2.00000
     59      -7.4915      2.00000
     60      -7.4693      2.00000
     61      -7.3978      2.00000
     62      -7.3749      2.00000
     63      -7.3623      2.00000
     64      -7.3445      2.00000
     65      -7.0967      2.00000
     66      -7.0902      2.00000
     67      -7.0755      2.00000
     68      -7.0470      2.00000
     69      -6.7520      2.00000
     70      -6.6865      2.00000
     71      -6.6772      2.00000
     72      -6.6442      2.00000
     73      -6.5733      2.00000
     74      -6.5541      2.00000
     75      -6.4764      2.00000
     76      -6.4288      2.00000
     77      -6.3216      2.00000
     78      -6.3094      2.00000
     79      -6.2449      2.00000
     80      -6.2006      2.00000
     81      -5.9865      2.00000
     82      -5.9247      2.00000
     83      -5.8075      2.00000
     84      -5.7784      2.00000
     85      -5.6389      2.00000
     86      -5.6068      2.00000
     87      -5.5714      2.00000
     88      -5.5353      2.00000
     89      -5.5018      2.00000
     90      -5.4850      2.00000
     91      -5.4161      2.00000
     92      -5.3653      2.00000
     93      -5.2230      2.00000
     94      -5.1638      2.00000
     95      -5.1182      2.00000
     96      -5.1039      2.00000
     97      -4.8875      2.00000
     98      -4.8302      2.00000
     99      -4.7760      2.00000
    100      -4.7366      2.00000
    101      -4.6966      2.00000
    102      -4.6697      2.00000
    103      -4.6241      2.00000
    104      -4.6133      2.00000
    105      -4.5830      2.00000
    106      -4.5128      2.00000
    107      -4.4623      2.00000
    108      -4.4250      2.00000
    109      -4.2652      2.00000
    110      -4.2479      2.00000
    111      -4.2403      2.00000
    112      -4.2163      2.00000
    113      -4.1137      2.00000
    114      -4.0407      2.00000
    115      -4.0108      2.00000
    116      -3.8810      2.00000
    117      -3.3344      2.00000
    118      -3.1314      2.00000
    119      -2.9356      2.00000
    120      -2.8818      2.00000
    121      -2.8052      2.00000
    122      -2.7649      2.00000
    123      -2.6229      2.00000
    124      -2.5354      2.00000
    125      -2.4780      2.00000
    126      -2.4229      2.00000
    127      -2.3655      2.00000
    128      -2.3340      2.00000
    129      -2.2971      2.00000
    130      -2.2730      2.00000
    131      -2.2429      2.00000
    132      -2.2125      2.00000
    133      -2.1741      2.00000
    134      -2.1130      2.00000
    135      -2.0779      2.00000
    136      -2.0493      2.00000
    137      -2.0139      2.00000
    138      -1.9906      2.00000
    139      -1.9602      2.00000
    140      -1.9290      2.00000
    141      -1.8616      2.00000
    142      -1.8003      2.00000
    143      -1.7563      2.00000
    144      -1.7382      2.00000
    145      -1.4821      2.00000
    146      -1.4479      2.00000
    147      -1.3465      2.00000
    148      -1.2888      2.00000
    149      -1.2331      2.00000
    150      -1.1692      2.00000
    151      -1.1334      2.00000
    152      -1.1050      2.00000
    153      -0.9554      2.00080
    154      -0.8908      2.01230
    155      -0.8298      2.05802
    156      -0.7741      2.02687
    157       3.5890      0.00000
    158       3.6351      0.00000
    159       3.6988      0.00000
    160       3.7568      0.00000
    161       3.8249      0.00000
    162       3.8755      0.00000
    163       3.8990      0.00000
    164       3.9465      0.00000
    165       4.1284      0.00000
    166       4.2143      0.00000
    167       4.2612      0.00000
    168       4.3302      0.00000
    169       5.0686      0.00000
    170       5.4356      0.00000
    171       5.5033      0.00000
    172       5.7122      0.00000
    173       5.8472      0.00000
    174       5.9941      0.00000
    175       6.0456      0.00000
    176       6.1659      0.00000
    177       6.3459      0.00000
    178       6.3969      0.00000
    179       6.4619      0.00000
    180       6.6036      0.00000
    181       7.0563      0.00000
    182       7.1064      0.00000
    183       7.2682      0.00000
    184       7.3412      0.00000
    185       7.6653      0.00000
    186       7.7628      0.00000
    187       7.8532      0.00000
    188       7.9511      0.00000
    189       8.0363      0.00000
    190       8.0692      0.00000
    191       8.1406      0.00000
    192       8.2196      0.00000
    193       8.3408      0.00000
    194       8.3698      0.00000
    195       8.4286      0.00000
    196       8.4790      0.00000
    197       8.6127      0.00000
    198       8.6645      0.00000
    199       8.8276      0.00000
    200       8.9447      0.00000
    201       9.0515      0.00000
    202       9.1148      0.00000
    203       9.1675      0.00000
    204       9.2729      0.00000
    205       9.3035      0.00000
    206       9.4126      0.00000
    207       9.5112      0.00000
    208       9.5716      0.00000
    209       9.6627      0.00000
    210       9.7466      0.00000
    211       9.8147      0.00000
    212       9.8995      0.00000
    213       9.9853      0.00000
    214      10.0336      0.00000
    215      10.1086      0.00000
    216      10.1501      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.512  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.908
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.571   3.555   0.000   5.126
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.557   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.561   0.000   5.131
 18        1.570   3.562   0.000   5.132
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.873   1.701   0.000   2.573
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.672
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.084   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.393   9.916  10.687
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.941 131.251  39.663 249.855

    CHARGE:  cpu time    0.07: real time    0.07
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.54: real time    7.55
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3836.12029 -2964.96594 -3818.93518     2.23787    -1.27347     0.99838
  Hartree  3195.72564  3661.06035  3275.10327     1.39962    -0.53198     0.31787
  E(xc)   -1437.36509 -1434.96561 -1436.84247     0.00093    -0.00123     0.00088
  Local   -3193.20845 -4500.21129 -3309.66535    -3.47502     1.70809    -1.14659
  n-local  -948.27361  -979.35046  -965.19501    -0.02771     0.02004    -0.02678
  augment   313.69136   319.29474   317.86166    -0.00054     0.00087    -0.00285
  Kinetic  5260.92351  5254.03950  5293.21660     0.03559     0.03050    -0.01302
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.56681     0.09503     0.73727     0.17074    -0.04717     0.12788
  in kB       1.18842     0.19925     1.54582     0.35799    -0.09891     0.26813
  external pressure =        0.98 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.911E+02 -.114E+03   -.884E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.140E-02 0.141E-02 -.575E-04
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.850E-03 0.301E-03 0.745E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.288E-02 0.875E-03 -.164E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.595E-03 -.172E-03 0.193E-02
   0.833E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.744E+01 -.117E+02   -.711E-03 -.277E-02 0.199E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.112E-02 0.800E-03 0.118E-02
   0.834E+02 0.987E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.685E-04 -.400E-03 -.104E-02
   -.833E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.170E-02 0.660E-03 0.101E-02
   -.741E+02 -.911E+02 0.125E+03   0.110E+03 0.794E+02 -.144E+03   -.362E+02 0.118E+02 0.192E+02   0.554E-02 -.217E-02 -.865E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.738E-04 -.698E-03 -.217E-03
   -.760E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.363E+02 -.120E+02 0.195E+02   0.245E-02 0.106E-02 0.291E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.513E-03 -.508E-03 0.462E-03
   -.644E+02 -.747E+02 0.128E+03   0.474E+02 0.107E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.600E-02 0.682E-02 -.180E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.661E-03 -.104E-04 0.274E-03
   -.644E+02 0.754E+02 0.128E+03   0.475E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.682E-03 0.131E-02 0.111E-02
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.912E-03 -.279E-03 -.183E-03
   -.819E+02 -.160E+03 -.502E+01   0.912E+02 0.183E+03 -.285E+02   -.931E+01 -.228E+02 0.336E+02   -.204E-02 -.981E-03 -.154E-02
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.128E-02 0.159E-03 0.192E-02
   -.820E+02 0.160E+03 -.478E+01   0.913E+02 -.183E+03 -.287E+02   -.930E+01 0.228E+02 0.335E+02   0.140E-02 0.134E-02 -.245E-02
   0.819E+02 -.160E+03 -.484E+01   -.912E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.137E-02 -.129E-03 0.219E-02
   0.998E+01 -.161E+03 0.413E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.338E+02   -.740E-03 -.439E-04 -.160E-02
   -.982E+01 0.161E+03 0.416E+01   0.197E+02 -.185E+03 0.297E+02   -.984E+01 0.245E+02 -.339E+02   -.213E-02 0.972E-03 0.151E-02
   0.993E+01 0.161E+03 0.415E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.339E+02   0.106E-02 0.687E-03 -.163E-02
   -.100E+02 -.161E+03 0.412E+01   0.199E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   0.207E-02 -.274E-03 0.141E-02
   -.587E+02 0.811E+02 0.410E+02   0.631E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   -.192E-04 -.989E-03 -.616E-03
   0.587E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.614E-03 0.538E-03 0.361E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.494E+01 0.395E+01   0.945E-03 -.506E-03 -.319E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.755E-03 0.148E-03 0.747E-03
   0.412E+02 0.398E+02 -.910E+02   -.440E+02 -.434E+02 0.973E+02   0.301E+01 0.349E+01 -.638E+01   -.373E-02 0.203E-02 0.212E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.574E-03 -.255E-03 0.360E-03
   0.423E+02 -.388E+02 -.921E+02   -.453E+02 0.422E+02 0.985E+02   0.301E+01 -.343E+01 -.637E+01   0.195E-02 0.480E-03 -.662E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.301E+01 0.343E+01 -.637E+01   -.289E-03 -.326E-03 0.513E-03
   -.270E+02 0.110E+03 -.470E+01   0.273E+02 -.118E+03 0.455E+01   -.291E+00 0.777E+01 0.153E+00   -.107E-02 -.204E-03 -.769E-03
   0.272E+02 -.110E+03 -.467E+01   -.274E+02 0.118E+03 0.452E+01   0.289E+00 -.777E+01 0.150E+00   -.105E-02 0.823E-04 0.113E-02
   -.271E+02 -.110E+03 -.466E+01   0.274E+02 0.118E+03 0.452E+01   -.290E+00 -.777E+01 0.149E+00   0.625E-03 -.243E-03 -.169E-02
   0.270E+02 0.110E+03 -.468E+01   -.273E+02 -.118E+03 0.453E+01   0.290E+00 0.777E+01 0.152E+00   0.136E-02 -.602E-04 0.157E-02
   -.327E+02 0.361E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.316E+01 0.372E+01 0.292E+01   -.184E-03 -.541E-03 -.138E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.316E+01 -.372E+01 0.292E+01   0.518E-04 0.836E-04 0.459E-04
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.404E-03 -.313E-03 -.275E-04
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.563E-04 0.115E-03 0.138E-03
   0.201E+02 0.208E+02 -.457E+02   -.223E+02 -.232E+02 0.503E+02   0.222E+01 0.247E+01 -.467E+01   -.102E-02 -.164E-03 0.791E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.250E-03 -.969E-04 0.154E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.421E-03 0.236E-04 -.289E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.220E-03 -.981E-04 0.237E-03
   -.709E+01 0.548E+02 -.747E+00   0.740E+01 -.605E+02 0.649E+00   -.312E+00 0.569E+01 0.947E-01   -.242E-03 0.823E-05 -.327E-03
   0.714E+01 -.548E+02 -.739E+00   -.745E+01 0.604E+02 0.642E+00   0.312E+00 -.569E+01 0.940E-01   -.329E-03 -.588E-04 0.309E-03
   -.710E+01 -.548E+02 -.741E+00   0.741E+01 0.604E+02 0.644E+00   -.312E+00 -.569E+01 0.944E-01   0.102E-03 -.226E-03 -.424E-03
   0.708E+01 0.548E+02 -.745E+00   -.739E+01 -.604E+02 0.647E+00   0.312E+00 0.569E+01 0.947E-01   0.441E-03 0.119E-03 0.344E-03
   -.117E+02 -.278E+02 0.234E+02   0.123E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.335E-03 0.638E-04 -.543E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.308E-03 -.171E-03 0.317E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.337E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.172E-03 0.195E-03 -.111E-03
   0.117E+02 -.278E+02 0.234E+02   -.123E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.414E-03 -.123E-03 0.279E-03
   0.360E+01 0.243E+02 0.305E+02   -.287E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   0.239E-03 0.124E-03 -.506E-03
   -.361E+01 -.243E+02 0.305E+02   0.289E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.317E-03 -.328E-04 0.326E-03
   0.361E+01 -.244E+02 0.305E+02   -.288E+01 0.290E+02 -.352E+02   -.728E+00 -.464E+01 0.479E+01   -.198E-03 0.952E-04 -.266E-03
   -.359E+01 0.243E+02 0.305E+02   0.286E+01 -.290E+02 -.352E+02   0.727E+00 0.464E+01 0.479E+01   -.379E-03 0.215E-04 0.258E-03
   -.389E+02 0.799E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.142E-04 0.362E-04 -.483E-03
   0.389E+02 -.795E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.478E-03 -.925E-04 0.543E-04
   -.389E+02 -.802E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.112E-04 0.178E-04 -.186E-03
   0.389E+02 0.826E+00 -.191E+02   -.436E+02 -.182E+01 0.237E+02   0.472E+01 0.994E+00 -.457E+01   -.833E-03 -.489E-04 0.764E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.202E-03 0.517E-04 -.178E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.358E-04 -.225E-03 0.316E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.249E-03 0.553E-04 -.237E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.117E-03 -.720E-04 0.274E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.135E-03 0.356E-06 -.194E-03
   -.157E+02 -.323E+02 -.306E+02   0.153E+02 0.376E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.226E-03 0.137E-03 0.211E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.173E-03 -.687E-04 -.231E-03
   -.157E+02 0.322E+02 -.305E+02   0.152E+02 -.375E+02 0.351E+02   0.434E+00 0.528E+01 -.467E+01   -.267E-03 0.162E-03 0.873E-04
   -.511E+02 0.337E+00 0.464E+02   0.561E+02 0.122E+00 -.493E+02   -.495E+01 -.464E+00 0.294E+01   0.999E-03 -.291E-03 -.260E-02
   0.510E+02 -.343E+00 0.464E+02   -.560E+02 -.116E+00 -.493E+02   0.495E+01 0.465E+00 0.294E+01   0.177E-02 -.482E-03 0.120E-02
   -.511E+02 -.364E+00 0.463E+02   0.560E+02 -.991E-01 -.493E+02   -.495E+01 0.468E+00 0.294E+01   -.821E-03 0.435E-03 -.999E-03
   0.512E+02 0.359E+00 0.463E+02   -.561E+02 0.104E+00 -.493E+02   0.493E+01 -.469E+00 0.295E+01   -.269E-02 -.347E-03 0.179E-02
   0.140E+03 0.201E+02 0.404E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.143E-02 -.127E-03 -.126E-02
   -.140E+03 -.201E+02 0.400E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.346E-03 -.127E-03 0.154E-02
   0.140E+03 -.201E+02 0.405E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.121E-02 0.534E-04 -.166E-02
   -.140E+03 0.200E+02 0.415E+01   0.168E+03 -.250E+02 -.197E+02   -.275E+02 0.499E+01 0.156E+02   -.988E-03 -.162E-03 0.118E-02
   -.306E+02 0.644E+01 -.151E+01   0.299E+02 -.652E+01 0.136E+01   0.649E+00 0.814E-01 0.142E+00   -.433E-02 0.228E-02 -.882E-03
   0.310E+02 -.555E+01 -.111E+01   -.304E+02 0.569E+01 0.988E+00   -.643E+00 -.145E+00 0.114E+00   -.153E-02 0.541E-03 0.838E-03
   -.313E+02 -.545E+01 -.106E+01   0.306E+02 0.561E+01 0.953E+00   0.691E+00 -.158E+00 0.103E+00   0.513E-02 0.989E-03 -.202E-02
   0.310E+02 0.555E+01 -.111E+01   -.303E+02 -.569E+01 0.992E+00   -.640E+00 0.145E+00 0.112E+00   0.124E-02 -.112E-05 0.311E-02
 -----------------------------------------------------------------------------------------------
   -.346E+00 0.365E+00 -.867E+02   -.153E-12 -.174E-12 0.253E-13   0.346E+00 -.375E+00 0.865E+02   0.865E-03 0.104E-01 0.484E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.011458     -0.003371      0.001441
      5.85174      4.41008      7.77832         0.008793     -0.000272      0.002746
      7.23227      0.58482      2.05292        -0.007109     -0.001551      0.003299
      1.49040      7.06570      7.77832         0.007669      0.001432      0.002359
      1.17849      1.78907      2.03720        -0.003627      0.003608      0.001092
      7.54419      5.86146      7.76259         0.002718     -0.006018      0.002651
      5.53982      2.03619      2.03720        -0.001353     -0.006983      0.003281
      3.18285      5.61433      7.76259         0.001238      0.006681      0.001619
      3.89500      5.58035      0.47905        -0.328048      0.140943      0.122457
      4.83517      2.07017      6.20445         0.001532     -0.001709     -0.001040
      8.24884      5.89543      0.47905         0.005806      0.002599     -0.002414
      0.47384      1.75509      6.20445         0.001220      0.000919     -0.002231
      2.19921      7.04183      0.44383         0.046672     -0.054799      0.007668
      6.52346      0.60869      6.16923        -0.002515     -0.000095     -0.000990
      6.56055      4.43396      0.44383         0.014171      0.001957      0.000330
      2.16213      3.21657      6.16923        -0.003660     -0.000609     -0.001671
      4.95944      4.93485      3.06032         0.002751     -0.006490      0.001919
      3.76324      2.71567      8.78572        -0.002632      0.003068     -0.008971
      0.59810      6.54093      3.06032         0.004543      0.002893     -0.009566
      8.12457      1.10959      8.78572        -0.001524     -0.004933     -0.004599
      4.40000      4.87738      5.22096        -0.001454     -0.005860      0.005156
      4.32268      2.77314     10.94636        -0.001136      0.003842     -0.000678
      0.03866      6.59841      5.22096         0.000502      0.006631      0.000485
      8.68401      1.05212     10.94636         0.002167     -0.006290      0.004007
      2.37244      2.12406      1.73943         0.016219     -0.012782     -0.012992
      6.35023      5.52646      7.46483        -0.015436      0.015622     -0.013519
      6.73378      1.70120      1.73943         0.013178      0.017646     -0.014144
      1.98889      5.94933      7.46483        -0.013282     -0.016915     -0.013976
      2.81168      6.04831      0.95156         0.260353     -0.079599     -0.109649
      5.91099      1.60222      6.67695         0.004831      0.007921      0.013229
      7.17302      5.42748      0.95156        -0.012749      0.000598      0.013190
      1.54966      2.22304      6.67695         0.006070     -0.007004      0.013395
      4.70718      4.30298      4.13649         0.000855      0.016210      0.001893
      4.01549      3.34754      9.86189         0.001598     -0.014267      0.008343
      0.34584      7.17281      4.13649        -0.001455     -0.013414      0.008851
      8.37683      0.47772      9.86189        -0.000193      0.013864      0.002370
      2.98832      1.39735      1.17067         0.000087      0.003317      0.001057
      5.73435      6.25318      6.89606         0.000980     -0.002220      0.001120
      7.34966      2.42791      1.17067        -0.001187     -0.001937      0.000948
      1.37301      5.22261      6.89606         0.000924      0.002128      0.001046
      2.37727      5.57205      1.85315         0.012615     -0.009168     -0.013062
      6.34540      2.07847      7.57855        -0.000405     -0.001109     -0.000511
      6.73861      5.90374      1.85315         0.000050     -0.001321     -0.000870
      1.98406      1.74679      7.57855        -0.000212      0.001241     -0.000528
      4.76269      3.19589      4.11436        -0.000242      0.000710     -0.001078
      3.95998      4.45464      9.83976         0.000580     -0.000853     -0.000355
      0.40136      0.62937      4.11436        -0.000278     -0.001022     -0.001269
      8.32132      7.02115      9.83976         0.000018      0.000924     -0.001267
      0.71609      4.85159      3.46300        -0.001255      0.001622      0.001942
      8.00658      2.79893      9.18840         0.000715     -0.001991      0.001446
      5.07743      6.62420      3.46300        -0.000843     -0.003479      0.000515
      3.64524      1.02633      9.18840         0.000191      0.003028      0.001534
      0.74117      3.15247      3.13074        -0.002974      0.007746      0.008008
      7.98150      4.49805      8.85614         0.002768     -0.007614      0.007862
      5.10251      0.67279      3.13074        -0.002790     -0.007611      0.007670
      3.62016      6.97773      8.85614         0.002712      0.007523      0.008103
      1.38574      3.72703      4.60455        -0.002302      0.002536     -0.006451
      7.33694      3.92350     10.32994         0.002071     -0.002341     -0.005972
      5.74708      0.09823      4.60455        -0.003023     -0.002621     -0.006867
      2.97560      7.55229     10.32994         0.006283      0.004731     -0.012979
      7.95018      4.68042      4.99747         0.003376     -0.003945     -0.001570
      0.77249      2.97011     10.72287        -0.003574      0.004157     -0.001615
      3.58884      6.79537      4.99747         0.003795      0.003543     -0.001456
      5.13383      0.85515     10.72287        -0.003897     -0.003674     -0.002480
      8.13240      3.03149      5.17369        -0.000583      0.006657     -0.003715
      0.59027      4.61903     10.89909         0.000015     -0.007222     -0.003796
      3.77106      0.79377      5.17369        -0.000704     -0.006586     -0.003787
      4.95161      6.85675     10.89909        -0.000770      0.002243     -0.000356
      0.63090      3.88174      3.88237         0.009343     -0.005255     -0.001672
      8.09177      3.76879      9.60776        -0.009121      0.005130     -0.001806
      4.99224      7.59405      3.88237         0.009264      0.005700     -0.001421
      3.73043      0.05648      9.60776        -0.010151     -0.006527      0.002309
      8.04581      3.79255      4.47702        -0.010560     -0.003981      0.003277
      0.67686      3.85797     10.20242         0.010658      0.004093      0.003378
      3.68447      0.03271      4.47702        -0.010402      0.004087      0.003447
      5.03820      7.61781     10.20242         0.013232      0.001201     -0.000917
      4.72373      3.82033      1.26521         0.003286      0.002284     -0.002520
      3.99894      3.83020      6.99060        -0.000157     -0.000601     -0.001043
      0.36239      0.00493      1.26521        -0.011582      0.002337      0.001238
      8.36028      7.64559      6.99060        -0.001207      0.000660     -0.000879
 -----------------------------------------------------------------------------------
    total drift:                                0.001167     -0.000008     -0.158625


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62068112 eV

  energy  without entropy=     -482.63794150  energy(sigma->0) =     -482.62643458

 d Force =-0.9935510E-03[-0.245E-02, 0.465E-03]  d Energy =-0.1006273E-02 0.127E-04
 d Force = 0.1705864E+01[ 0.170E+01, 0.171E+01]  d Ewald  = 0.1705865E+01-0.792E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  13/ 66
  Displacement:        1/  2
  Total:              25/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   41.01: real time   43.01


----------------------------------------- Iteration   27(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.78: real time    4.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.87: real time    4.88

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.3464886E-03  (-0.8968539E-01)
 number of electron     312.0020661 magnetization 
 augmentation part       51.5900160 magnetization 

 Broyden mixing:
  rms(total) = 0.25112E-01    rms(broyden)= 0.24989E-01
  rms(prec ) = 0.28302E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.25656252
  -Hartree energ DENC   =    -10132.67046046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33839741
  PAW double counting   =     28135.27801634   -28896.41842586
  entropy T*S    EENTRO =         0.01734835
  eigenvalues    EBANDS =     -2545.29853979
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62102806 eV

  energy without entropy =     -482.63837640  energy(sigma->0) =     -482.62681084


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.43: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.52

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.1158142E-03  (-0.9329072E-03)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5898826 magnetization 

 Broyden mixing:
  rms(total) = 0.12448E-01    rms(broyden)= 0.12432E-01
  rms(prec ) = 0.14301E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5627
  1.5627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.25656252
  -Hartree energ DENC   =    -10133.00211634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35965165
  PAW double counting   =     28141.71309823   -28902.84214289
  entropy T*S    EENTRO =         0.01727134
  eigenvalues    EBANDS =     -2544.99931018
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62091224 eV

  energy without entropy =     -482.63818358  energy(sigma->0) =     -482.62666935


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   3)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.63: real time    5.63
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.71: real time    5.72

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) : 0.2395555E-03  (-0.1265714E-03)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5891586 magnetization 

 Broyden mixing:
  rms(total) = 0.41563E-02    rms(broyden)= 0.41496E-02
  rms(prec ) = 0.46984E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3838
  0.9439  1.8237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.25656252
  -Hartree energ DENC   =    -10133.18294776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.37045399
  PAW double counting   =     28146.03952790   -28907.18164851
  entropy T*S    EENTRO =         0.01721408
  eigenvalues    EBANDS =     -2544.81590835
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62067269 eV

  energy without entropy =     -482.63788677  energy(sigma->0) =     -482.62641071


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.71: real time    5.72
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.79: real time    5.80

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) :-0.4119759E-05  (-0.2462531E-04)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5892291 magnetization 

 Broyden mixing:
  rms(total) = 0.25129E-02    rms(broyden)= 0.25123E-02
  rms(prec ) = 0.28237E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3523
  2.0409  1.0080  1.0080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.25656252
  -Hartree energ DENC   =    -10133.16893130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.36924096
  PAW double counting   =     28147.19656996   -28908.34045542
  entropy T*S    EENTRO =         0.01721969
  eigenvalues    EBANDS =     -2544.82695665
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62067681 eV

  energy without entropy =     -482.63789650  energy(sigma->0) =     -482.62641670


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.71: real time    5.71
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.78: real time    5.80

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) : 0.3487720E-05  (-0.3328170E-05)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5892545 magnetization 

 Broyden mixing:
  rms(total) = 0.10118E-02    rms(broyden)= 0.10114E-02
  rms(prec ) = 0.11676E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3792
  2.2876  1.2280  1.2280  0.7733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.25656252
  -Hartree energ DENC   =    -10133.16848276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.36906203
  PAW double counting   =     28148.11669333   -28909.25817910
  entropy T*S    EENTRO =         0.01722384
  eigenvalues    EBANDS =     -2544.82962662
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62067332 eV

  energy without entropy =     -482.63789716  energy(sigma->0) =     -482.62641460


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.08: real time    6.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.12: real time    6.14

 eigenvalue-minimisations  :  5160
 total energy-change (2. order) : 0.2642241E-06  (-0.5300689E-06)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5892545 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.25656252
  -Hartree energ DENC   =    -10133.17458008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.36931083
  PAW double counting   =     28148.62539178   -28909.76627671
  entropy T*S    EENTRO =         0.01722066
  eigenvalues    EBANDS =     -2544.82437551
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62067305 eV

  energy without entropy =     -482.63789372  energy(sigma->0) =     -482.62641328


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8681
   2-  1s   -505.8702
   3-  1s   -505.8692
   4-  1s   -505.8692
   5-  1s   -506.0243
   6-  1s   -506.0274
   7-  1s   -506.0276
   8-  1s   -506.0274
   9-  1s   -506.0266
  10-  1s   -506.0325
  11-  1s   -506.0324
  12-  1s   -506.0320
  13-  1s   -506.1181
  14-  1s   -506.1473
  15-  1s   -506.1514
  16-  1s   -506.1472
  17-  1s   -505.9779
  18-  1s   -505.9762
  19-  1s   -505.9709
  20-  1s   -505.9731
  21-  1s   -505.9184
  22-  1s   -505.9201
  23-  1s   -505.9146
  24-  1s   -505.9142
  25-  1s   -267.2548
  26-  1s   -267.2579
  27-  1s   -267.2578
  28-  1s   -267.2574
  29-  1s   -267.3447
  30-  1s   -267.3745
  31-  1s   -267.3763
  32-  1s   -267.3742
  33-  1s   -267.2778
  34-  1s   -267.2782
  35-  1s   -267.2729
  36-  1s   -267.2737
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3133
  70-  1s   -378.3147
  71-  1s   -378.3153
  72-  1s   -378.3143
  73-  1s   -376.6138
  74-  1s   -376.6137
  75-  1s   -376.6140
  76-  1s   -376.6202
  77-  1s  -9518.5509  2s  -1151.9945  2p   -997.6448  3s   -123.5787  3p    -77.7760
     
  78-  1s  -9518.5444  2s  -1151.9885  2p   -997.6387  3s   -123.5728  3p    -77.7701
     
  79-  1s  -9518.5377  2s  -1151.9818  2p   -997.6321  3s   -123.5663  3p    -77.7637
     
  80-  1s  -9518.5429  2s  -1151.9869  2p   -997.6372  3s   -123.5714  3p    -77.7688
     

 E-fermi :  -0.6837     XC(G=0):  -8.6682     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0783      2.00000
      2     -22.0343      2.00000
      3     -21.9578      2.00000
      4     -21.9411      2.00000
      5     -21.8720      2.00000
      6     -21.8681      2.00000
      7     -21.8358      2.00000
      8     -21.8239      2.00000
      9     -21.8088      2.00000
     10     -21.7904      2.00000
     11     -21.7850      2.00000
     12     -21.7677      2.00000
     13     -20.0427      2.00000
     14     -20.0354      2.00000
     15     -20.0324      2.00000
     16     -20.0313      2.00000
     17     -19.8489      2.00000
     18     -19.7991      2.00000
     19     -19.6665      2.00000
     20     -19.6563      2.00000
     21     -19.6012      2.00000
     22     -19.5819      2.00000
     23     -19.5571      2.00000
     24     -19.5432      2.00000
     25     -19.5185      2.00000
     26     -19.4690      2.00000
     27     -19.4674      2.00000
     28     -19.4652      2.00000
     29     -14.4705      2.00000
     30     -14.4687      2.00000
     31     -14.4624      2.00000
     32     -14.4611      2.00000
     33      -9.9367      2.00000
     34      -9.8818      2.00000
     35      -9.8625      2.00000
     36      -9.8048      2.00000
     37      -9.7412      2.00000
     38      -9.6709      2.00000
     39      -9.5958      2.00000
     40      -9.5893      2.00000
     41      -9.2693      2.00000
     42      -9.1519      2.00000
     43      -9.1297      2.00000
     44      -9.0383      2.00000
     45      -8.5986      2.00000
     46      -8.5972      2.00000
     47      -8.5919      2.00000
     48      -8.5709      2.00000
     49      -8.5236      2.00000
     50      -8.5221      2.00000
     51      -8.2615      2.00000
     52      -8.2453      2.00000
     53      -8.2313      2.00000
     54      -8.2244      2.00000
     55      -7.8157      2.00000
     56      -7.6460      2.00000
     57      -7.6303      2.00000
     58      -7.6108      2.00000
     59      -7.5389      2.00000
     60      -7.4435      2.00000
     61      -7.4302      2.00000
     62      -7.4206      2.00000
     63      -7.3525      2.00000
     64      -7.3368      2.00000
     65      -7.1532      2.00000
     66      -7.1375      2.00000
     67      -7.1297      2.00000
     68      -7.0490      2.00000
     69      -6.8068      2.00000
     70      -6.7703      2.00000
     71      -6.7399      2.00000
     72      -6.7293      2.00000
     73      -6.6538      2.00000
     74      -6.5499      2.00000
     75      -6.4868      2.00000
     76      -6.3983      2.00000
     77      -6.2663      2.00000
     78      -6.2078      2.00000
     79      -6.1114      2.00000
     80      -6.0841      2.00000
     81      -6.0557      2.00000
     82      -5.9101      2.00000
     83      -5.7583      2.00000
     84      -5.7167      2.00000
     85      -5.6829      2.00000
     86      -5.5998      2.00000
     87      -5.5786      2.00000
     88      -5.5591      2.00000
     89      -5.4970      2.00000
     90      -5.4496      2.00000
     91      -5.4190      2.00000
     92      -5.4026      2.00000
     93      -5.3022      2.00000
     94      -5.2343      2.00000
     95      -5.1435      2.00000
     96      -5.0662      2.00000
     97      -4.9868      2.00000
     98      -4.9596      2.00000
     99      -4.8251      2.00000
    100      -4.7702      2.00000
    101      -4.7553      2.00000
    102      -4.6336      2.00000
    103      -4.5857      2.00000
    104      -4.5701      2.00000
    105      -4.5189      2.00000
    106      -4.4828      2.00000
    107      -4.4403      2.00000
    108      -4.4199      2.00000
    109      -4.2611      2.00000
    110      -4.2437      2.00000
    111      -4.2042      2.00000
    112      -4.1363      2.00000
    113      -4.0999      2.00000
    114      -3.8967      2.00000
    115      -3.7724      2.00000
    116      -3.7677      2.00000
    117      -3.7466      2.00000
    118      -3.3494      2.00000
    119      -2.9821      2.00000
    120      -2.8444      2.00000
    121      -2.8105      2.00000
    122      -2.7216      2.00000
    123      -2.6721      2.00000
    124      -2.6622      2.00000
    125      -2.5893      2.00000
    126      -2.5046      2.00000
    127      -2.4761      2.00000
    128      -2.4438      2.00000
    129      -2.3609      2.00000
    130      -2.3137      2.00000
    131      -2.2923      2.00000
    132      -2.2895      2.00000
    133      -2.2027      2.00000
    134      -2.1686      2.00000
    135      -2.1079      2.00000
    136      -2.0874      2.00000
    137      -2.0759      2.00000
    138      -2.0559      2.00000
    139      -1.8708      2.00000
    140      -1.8650      2.00000
    141      -1.8265      2.00000
    142      -1.6532      2.00000
    143      -1.6412      2.00000
    144      -1.6306      2.00000
    145      -1.3520      2.00000
    146      -1.3066      2.00000
    147      -1.3060      2.00000
    148      -1.2438      2.00000
    149      -1.2417      2.00000
    150      -1.2143      2.00000
    151      -1.1652      2.00000
    152      -1.0581      2.00000
    153      -1.0275      2.00001
    154      -0.8162      2.06824
    155      -0.7472      1.87025
    156      -0.6977      1.23344
    157       3.5981      0.00000
    158       3.6377      0.00000
    159       3.6926      0.00000
    160       3.7653      0.00000
    161       3.7838      0.00000
    162       3.8898      0.00000
    163       4.0303      0.00000
    164       4.0811      0.00000
    165       4.1127      0.00000
    166       4.1257      0.00000
    167       4.2126      0.00000
    168       4.3928      0.00000
    169       4.6189      0.00000
    170       5.1036      0.00000
    171       5.7010      0.00000
    172       5.8611      0.00000
    173       6.0739      0.00000
    174       6.1386      0.00000
    175       6.3186      0.00000
    176       6.3978      0.00000
    177       6.5794      0.00000
    178       6.5964      0.00000
    179       6.7142      0.00000
    180       6.7668      0.00000
    181       6.8677      0.00000
    182       7.1122      0.00000
    183       7.1326      0.00000
    184       7.4107      0.00000
    185       7.4686      0.00000
    186       7.6090      0.00000
    187       7.7293      0.00000
    188       7.7439      0.00000
    189       7.8677      0.00000
    190       7.9212      0.00000
    191       8.0118      0.00000
    192       8.2302      0.00000
    193       8.2329      0.00000
    194       8.2654      0.00000
    195       8.3170      0.00000
    196       8.4376      0.00000
    197       8.5582      0.00000
    198       8.7083      0.00000
    199       8.7361      0.00000
    200       8.7637      0.00000
    201       8.9249      0.00000
    202       9.0859      0.00000
    203       9.2605      0.00000
    204       9.2737      0.00000
    205       9.2802      0.00000
    206       9.3799      0.00000
    207       9.4432      0.00000
    208       9.5954      0.00000
    209       9.7440      0.00000
    210       9.7472      0.00000
    211       9.7607      0.00000
    212       9.9060      0.00000
    213       9.9976      0.00000
    214      10.1728      0.00000
    215      10.1793      0.00000
    216      10.1921      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0536      2.00000
      2     -22.0149      2.00000
      3     -21.9897      2.00000
      4     -21.9662      2.00000
      5     -21.8602      2.00000
      6     -21.8543      2.00000
      7     -21.8378      2.00000
      8     -21.8310      2.00000
      9     -21.8073      2.00000
     10     -21.7998      2.00000
     11     -21.7818      2.00000
     12     -21.7718      2.00000
     13     -20.0399      2.00000
     14     -20.0355      2.00000
     15     -20.0336      2.00000
     16     -20.0320      2.00000
     17     -19.8074      2.00000
     18     -19.7646      2.00000
     19     -19.7172      2.00000
     20     -19.6949      2.00000
     21     -19.5804      2.00000
     22     -19.5617      2.00000
     23     -19.5519      2.00000
     24     -19.5426      2.00000
     25     -19.5154      2.00000
     26     -19.4891      2.00000
     27     -19.4736      2.00000
     28     -19.4718      2.00000
     29     -14.4687      2.00000
     30     -14.4667      2.00000
     31     -14.4641      2.00000
     32     -14.4627      2.00000
     33      -9.9204      2.00000
     34      -9.8903      2.00000
     35      -9.8373      2.00000
     36      -9.8091      2.00000
     37      -9.7184      2.00000
     38      -9.6563      2.00000
     39      -9.6416      2.00000
     40      -9.6163      2.00000
     41      -9.2386      2.00000
     42      -9.1806      2.00000
     43      -9.0569      2.00000
     44      -9.0236      2.00000
     45      -8.6125      2.00000
     46      -8.6030      2.00000
     47      -8.5884      2.00000
     48      -8.5783      2.00000
     49      -8.4780      2.00000
     50      -8.4180      2.00000
     51      -8.3003      2.00000
     52      -8.2585      2.00000
     53      -8.2428      2.00000
     54      -8.1908      2.00000
     55      -8.1116      2.00000
     56      -7.9663      2.00000
     57      -7.5926      2.00000
     58      -7.5287      2.00000
     59      -7.4532      2.00000
     60      -7.4194      2.00000
     61      -7.4187      2.00000
     62      -7.3915      2.00000
     63      -7.3873      2.00000
     64      -7.3555      2.00000
     65      -7.1433      2.00000
     66      -7.1302      2.00000
     67      -7.0805      2.00000
     68      -7.0578      2.00000
     69      -6.7848      2.00000
     70      -6.7308      2.00000
     71      -6.6847      2.00000
     72      -6.6366      2.00000
     73      -6.5895      2.00000
     74      -6.5635      2.00000
     75      -6.4228      2.00000
     76      -6.3959      2.00000
     77      -6.3068      2.00000
     78      -6.2476      2.00000
     79      -6.2133      2.00000
     80      -6.1397      2.00000
     81      -5.9850      2.00000
     82      -5.8518      2.00000
     83      -5.8441      2.00000
     84      -5.7295      2.00000
     85      -5.6910      2.00000
     86      -5.6176      2.00000
     87      -5.5846      2.00000
     88      -5.5593      2.00000
     89      -5.5096      2.00000
     90      -5.4923      2.00000
     91      -5.4302      2.00000
     92      -5.4176      2.00000
     93      -5.1962      2.00000
     94      -5.1617      2.00000
     95      -5.1489      2.00000
     96      -5.0752      2.00000
     97      -4.8649      2.00000
     98      -4.8115      2.00000
     99      -4.7862      2.00000
    100      -4.6905      2.00000
    101      -4.6800      2.00000
    102      -4.6274      2.00000
    103      -4.6246      2.00000
    104      -4.5694      2.00000
    105      -4.5654      2.00000
    106      -4.5124      2.00000
    107      -4.4955      2.00000
    108      -4.4381      2.00000
    109      -4.2512      2.00000
    110      -4.2294      2.00000
    111      -4.1602      2.00000
    112      -4.1443      2.00000
    113      -4.1041      2.00000
    114      -4.0449      2.00000
    115      -4.0241      2.00000
    116      -3.9790      2.00000
    117      -3.6303      2.00000
    118      -3.2885      2.00000
    119      -3.2719      2.00000
    120      -3.1068      2.00000
    121      -2.6444      2.00000
    122      -2.6419      2.00000
    123      -2.5922      2.00000
    124      -2.5394      2.00000
    125      -2.4782      2.00000
    126      -2.4316      2.00000
    127      -2.3997      2.00000
    128      -2.3962      2.00000
    129      -2.3095      2.00000
    130      -2.2700      2.00000
    131      -2.2415      2.00000
    132      -2.2010      2.00000
    133      -2.1928      2.00000
    134      -2.1641      2.00000
    135      -2.1446      2.00000
    136      -2.1196      2.00000
    137      -2.0771      2.00000
    138      -2.0130      2.00000
    139      -1.9755      2.00000
    140      -1.8605      2.00000
    141      -1.8552      2.00000
    142      -1.7257      2.00000
    143      -1.6660      2.00000
    144      -1.6591      2.00000
    145      -1.3639      2.00000
    146      -1.2943      2.00000
    147      -1.2859      2.00000
    148      -1.2714      2.00000
    149      -1.1889      2.00000
    150      -1.1803      2.00000
    151      -1.0921      2.00000
    152      -1.0408      2.00001
    153      -0.9928      2.00011
    154      -0.9058      2.00734
    155      -0.8508      2.03965
    156      -0.8220      2.06476
    157       3.6062      0.00000
    158       3.6748      0.00000
    159       3.7532      0.00000
    160       3.8208      0.00000
    161       3.8486      0.00000
    162       3.8746      0.00000
    163       3.9559      0.00000
    164       3.9945      0.00000
    165       4.0916      0.00000
    166       4.1530      0.00000
    167       4.2194      0.00000
    168       4.3340      0.00000
    169       4.8229      0.00000
    170       5.2862      0.00000
    171       5.2944      0.00000
    172       5.6490      0.00000
    173       6.0292      0.00000
    174       6.0921      0.00000
    175       6.2623      0.00000
    176       6.3017      0.00000
    177       6.5860      0.00000
    178       6.6025      0.00000
    179       6.7452      0.00000
    180       6.8537      0.00000
    181       6.9322      0.00000
    182       7.0517      0.00000
    183       7.1390      0.00000
    184       7.2957      0.00000
    185       7.4427      0.00000
    186       7.5843      0.00000
    187       7.6257      0.00000
    188       7.8725      0.00000
    189       7.9654      0.00000
    190       7.9943      0.00000
    191       8.1635      0.00000
    192       8.1980      0.00000
    193       8.3442      0.00000
    194       8.4216      0.00000
    195       8.4666      0.00000
    196       8.5275      0.00000
    197       8.6289      0.00000
    198       8.7014      0.00000
    199       8.7927      0.00000
    200       8.9016      0.00000
    201       9.0011      0.00000
    202       9.1239      0.00000
    203       9.1626      0.00000
    204       9.2218      0.00000
    205       9.2471      0.00000
    206       9.2984      0.00000
    207       9.3236      0.00000
    208       9.5387      0.00000
    209       9.6529      0.00000
    210       9.7177      0.00000
    211       9.9647      0.00000
    212      10.0206      0.00000
    213      10.0680      0.00000
    214      10.0984      0.00000
    215      10.1430      0.00000
    216      10.1588      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0507      2.00000
      2     -22.0196      2.00000
      3     -21.9492      2.00000
      4     -21.9323      2.00000
      5     -21.9006      2.00000
      6     -21.8953      2.00000
      7     -21.8305      2.00000
      8     -21.8244      2.00000
      9     -21.8073      2.00000
     10     -21.7993      2.00000
     11     -21.7889      2.00000
     12     -21.7744      2.00000
     13     -20.0376      2.00000
     14     -20.0340      2.00000
     15     -20.0323      2.00000
     16     -20.0317      2.00000
     17     -19.8171      2.00000
     18     -19.7827      2.00000
     19     -19.6598      2.00000
     20     -19.6509      2.00000
     21     -19.6397      2.00000
     22     -19.6337      2.00000
     23     -19.5358      2.00000
     24     -19.5310      2.00000
     25     -19.4993      2.00000
     26     -19.4782      2.00000
     27     -19.4731      2.00000
     28     -19.4714      2.00000
     29     -14.4686      2.00000
     30     -14.4668      2.00000
     31     -14.4638      2.00000
     32     -14.4628      2.00000
     33      -9.8437      2.00000
     34      -9.7939      2.00000
     35      -9.7735      2.00000
     36      -9.7024      2.00000
     37      -9.6740      2.00000
     38      -9.6381      2.00000
     39      -9.5737      2.00000
     40      -9.5249      2.00000
     41      -9.4213      2.00000
     42      -9.2922      2.00000
     43      -9.2446      2.00000
     44      -9.2035      2.00000
     45      -8.7076      2.00000
     46      -8.6967      2.00000
     47      -8.5783      2.00000
     48      -8.5747      2.00000
     49      -8.4452      2.00000
     50      -8.4299      2.00000
     51      -8.2631      2.00000
     52      -8.2584      2.00000
     53      -8.2120      2.00000
     54      -8.1838      2.00000
     55      -8.0543      2.00000
     56      -7.9388      2.00000
     57      -7.5561      2.00000
     58      -7.5193      2.00000
     59      -7.4901      2.00000
     60      -7.4630      2.00000
     61      -7.4236      2.00000
     62      -7.3802      2.00000
     63      -7.3594      2.00000
     64      -7.3430      2.00000
     65      -7.1022      2.00000
     66      -7.1000      2.00000
     67      -7.0734      2.00000
     68      -7.0380      2.00000
     69      -6.7319      2.00000
     70      -6.6756      2.00000
     71      -6.6716      2.00000
     72      -6.6223      2.00000
     73      -6.5964      2.00000
     74      -6.5847      2.00000
     75      -6.4901      2.00000
     76      -6.4873      2.00000
     77      -6.3051      2.00000
     78      -6.3010      2.00000
     79      -6.2262      2.00000
     80      -6.2188      2.00000
     81      -6.0038      2.00000
     82      -5.9233      2.00000
     83      -5.7786      2.00000
     84      -5.7525      2.00000
     85      -5.6549      2.00000
     86      -5.5969      2.00000
     87      -5.5811      2.00000
     88      -5.5501      2.00000
     89      -5.5133      2.00000
     90      -5.4613      2.00000
     91      -5.4118      2.00000
     92      -5.3731      2.00000
     93      -5.2133      2.00000
     94      -5.1967      2.00000
     95      -5.1009      2.00000
     96      -5.0979      2.00000
     97      -4.8529      2.00000
     98      -4.8307      2.00000
     99      -4.7720      2.00000
    100      -4.7232      2.00000
    101      -4.6771      2.00000
    102      -4.6631      2.00000
    103      -4.6134      2.00000
    104      -4.5612      2.00000
    105      -4.5490      2.00000
    106      -4.5132      2.00000
    107      -4.4864      2.00000
    108      -4.4496      2.00000
    109      -4.2620      2.00000
    110      -4.2412      2.00000
    111      -4.2077      2.00000
    112      -4.2023      2.00000
    113      -4.1605      2.00000
    114      -4.0611      2.00000
    115      -4.0593      2.00000
    116      -4.0024      2.00000
    117      -3.4905      2.00000
    118      -3.2121      2.00000
    119      -3.0631      2.00000
    120      -2.9915      2.00000
    121      -2.6181      2.00000
    122      -2.6127      2.00000
    123      -2.5437      2.00000
    124      -2.5343      2.00000
    125      -2.4473      2.00000
    126      -2.4231      2.00000
    127      -2.4089      2.00000
    128      -2.3031      2.00000
    129      -2.3017      2.00000
    130      -2.2639      2.00000
    131      -2.2495      2.00000
    132      -2.1938      2.00000
    133      -2.1831      2.00000
    134      -2.1641      2.00000
    135      -2.1168      2.00000
    136      -2.1048      2.00000
    137      -2.0179      2.00000
    138      -2.0165      2.00000
    139      -1.9467      2.00000
    140      -1.9212      2.00000
    141      -1.8344      2.00000
    142      -1.8177      2.00000
    143      -1.7750      2.00000
    144      -1.7219      2.00000
    145      -1.4772      2.00000
    146      -1.4479      2.00000
    147      -1.2747      2.00000
    148      -1.2673      2.00000
    149      -1.1790      2.00000
    150      -1.1459      2.00000
    151      -1.0654      2.00000
    152      -1.0284      2.00001
    153      -1.0078      2.00005
    154      -0.8855      2.01508
    155      -0.8641      2.02856
    156      -0.8239      2.06345
    157       3.5532      0.00000
    158       3.5811      0.00000
    159       3.7240      0.00000
    160       3.7607      0.00000
    161       3.8025      0.00000
    162       3.8618      0.00000
    163       3.9281      0.00000
    164       3.9613      0.00000
    165       4.1971      0.00000
    166       4.2113      0.00000
    167       4.2919      0.00000
    168       4.3683      0.00000
    169       4.9104      0.00000
    170       5.3484      0.00000
    171       5.5832      0.00000
    172       5.7678      0.00000
    173       6.0282      0.00000
    174       6.1439      0.00000
    175       6.1570      0.00000
    176       6.3177      0.00000
    177       6.3341      0.00000
    178       6.4104      0.00000
    179       6.5726      0.00000
    180       6.7103      0.00000
    181       6.9487      0.00000
    182       6.9768      0.00000
    183       7.1231      0.00000
    184       7.1958      0.00000
    185       7.6625      0.00000
    186       7.6809      0.00000
    187       7.8121      0.00000
    188       7.9208      0.00000
    189       7.9333      0.00000
    190       8.0563      0.00000
    191       8.0922      0.00000
    192       8.1280      0.00000
    193       8.2223      0.00000
    194       8.2394      0.00000
    195       8.3936      0.00000
    196       8.5060      0.00000
    197       8.5402      0.00000
    198       8.6667      0.00000
    199       8.8135      0.00000
    200       8.8973      0.00000
    201       8.9002      0.00000
    202       9.0843      0.00000
    203       9.1810      0.00000
    204       9.2039      0.00000
    205       9.2540      0.00000
    206       9.4719      0.00000
    207       9.5550      0.00000
    208       9.6821      0.00000
    209       9.7509      0.00000
    210       9.8045      0.00000
    211       9.8840      0.00000
    212       9.9221      0.00000
    213       9.9920      0.00000
    214      10.0897      0.00000
    215      10.1242      0.00000
    216      10.2194      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0321      2.00000
      2     -22.0005      2.00000
      3     -21.9756      2.00000
      4     -21.9565      2.00000
      5     -21.8799      2.00000
      6     -21.8784      2.00000
      7     -21.8432      2.00000
      8     -21.8359      2.00000
      9     -21.8126      2.00000
     10     -21.8013      2.00000
     11     -21.7849      2.00000
     12     -21.7768      2.00000
     13     -20.0366      2.00000
     14     -20.0343      2.00000
     15     -20.0324      2.00000
     16     -20.0317      2.00000
     17     -19.7835      2.00000
     18     -19.7529      2.00000
     19     -19.7053      2.00000
     20     -19.6855      2.00000
     21     -19.6059      2.00000
     22     -19.6022      2.00000
     23     -19.5480      2.00000
     24     -19.5452      2.00000
     25     -19.5068      2.00000
     26     -19.5004      2.00000
     27     -19.4693      2.00000
     28     -19.4641      2.00000
     29     -14.4678      2.00000
     30     -14.4657      2.00000
     31     -14.4644      2.00000
     32     -14.4635      2.00000
     33      -9.8333      2.00000
     34      -9.8054      2.00000
     35      -9.7560      2.00000
     36      -9.7112      2.00000
     37      -9.6380      2.00000
     38      -9.6260      2.00000
     39      -9.5854      2.00000
     40      -9.5577      2.00000
     41      -9.3840      2.00000
     42      -9.2990      2.00000
     43      -9.2658      2.00000
     44      -9.2193      2.00000
     45      -8.7187      2.00000
     46      -8.7057      2.00000
     47      -8.5851      2.00000
     48      -8.5758      2.00000
     49      -8.4121      2.00000
     50      -8.3605      2.00000
     51      -8.3028      2.00000
     52      -8.2763      2.00000
     53      -8.2107      2.00000
     54      -8.1355      2.00000
     55      -8.1132      2.00000
     56      -7.9872      2.00000
     57      -7.5404      2.00000
     58      -7.5215      2.00000
     59      -7.4932      2.00000
     60      -7.4701      2.00000
     61      -7.3993      2.00000
     62      -7.3769      2.00000
     63      -7.3643      2.00000
     64      -7.3450      2.00000
     65      -7.0981      2.00000
     66      -7.0906      2.00000
     67      -7.0772      2.00000
     68      -7.0475      2.00000
     69      -6.7525      2.00000
     70      -6.6896      2.00000
     71      -6.6793      2.00000
     72      -6.6453      2.00000
     73      -6.5747      2.00000
     74      -6.5553      2.00000
     75      -6.4768      2.00000
     76      -6.4305      2.00000
     77      -6.3227      2.00000
     78      -6.3094      2.00000
     79      -6.2457      2.00000
     80      -6.2028      2.00000
     81      -5.9904      2.00000
     82      -5.9286      2.00000
     83      -5.8135      2.00000
     84      -5.7795      2.00000
     85      -5.6424      2.00000
     86      -5.6096      2.00000
     87      -5.5785      2.00000
     88      -5.5438      2.00000
     89      -5.5045      2.00000
     90      -5.4855      2.00000
     91      -5.4173      2.00000
     92      -5.3653      2.00000
     93      -5.2243      2.00000
     94      -5.1647      2.00000
     95      -5.1192      2.00000
     96      -5.1058      2.00000
     97      -4.8888      2.00000
     98      -4.8305      2.00000
     99      -4.7755      2.00000
    100      -4.7394      2.00000
    101      -4.6971      2.00000
    102      -4.6695      2.00000
    103      -4.6270      2.00000
    104      -4.6132      2.00000
    105      -4.5835      2.00000
    106      -4.5149      2.00000
    107      -4.4635      2.00000
    108      -4.4272      2.00000
    109      -4.2661      2.00000
    110      -4.2484      2.00000
    111      -4.2420      2.00000
    112      -4.2170      2.00000
    113      -4.1168      2.00000
    114      -4.0414      2.00000
    115      -4.0115      2.00000
    116      -3.8820      2.00000
    117      -3.3344      2.00000
    118      -3.1309      2.00000
    119      -2.9352      2.00000
    120      -2.8806      2.00000
    121      -2.8032      2.00000
    122      -2.7625      2.00000
    123      -2.6219      2.00000
    124      -2.5356      2.00000
    125      -2.4783      2.00000
    126      -2.4235      2.00000
    127      -2.3661      2.00000
    128      -2.3339      2.00000
    129      -2.2979      2.00000
    130      -2.2737      2.00000
    131      -2.2436      2.00000
    132      -2.2122      2.00000
    133      -2.1749      2.00000
    134      -2.1135      2.00000
    135      -2.0786      2.00000
    136      -2.0489      2.00000
    137      -2.0131      2.00000
    138      -1.9913      2.00000
    139      -1.9612      2.00000
    140      -1.9273      2.00000
    141      -1.8604      2.00000
    142      -1.8007      2.00000
    143      -1.7547      2.00000
    144      -1.7385      2.00000
    145      -1.4833      2.00000
    146      -1.4482      2.00000
    147      -1.3480      2.00000
    148      -1.2879      2.00000
    149      -1.2339      2.00000
    150      -1.1697      2.00000
    151      -1.1349      2.00000
    152      -1.1056      2.00000
    153      -0.9554      2.00083
    154      -0.8933      2.01160
    155      -0.8310      2.05770
    156      -0.7748      2.02642
    157       3.5990      0.00000
    158       3.6480      0.00000
    159       3.7025      0.00000
    160       3.7651      0.00000
    161       3.8282      0.00000
    162       3.8832      0.00000
    163       3.9054      0.00000
    164       3.9498      0.00000
    165       4.1329      0.00000
    166       4.2159      0.00000
    167       4.2632      0.00000
    168       4.3320      0.00000
    169       5.0675      0.00000
    170       5.4353      0.00000
    171       5.5021      0.00000
    172       5.7119      0.00000
    173       5.8471      0.00000
    174       5.9904      0.00000
    175       6.0468      0.00000
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    177       6.3447      0.00000
    178       6.3967      0.00000
    179       6.4612      0.00000
    180       6.6028      0.00000
    181       7.0555      0.00000
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    183       7.2681      0.00000
    184       7.3402      0.00000
    185       7.6650      0.00000
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    187       7.8531      0.00000
    188       7.9517      0.00000
    189       8.0365      0.00000
    190       8.0693      0.00000
    191       8.1404      0.00000
    192       8.2210      0.00000
    193       8.3412      0.00000
    194       8.3697      0.00000
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    200       8.9442      0.00000
    201       9.0514      0.00000
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    203       9.1660      0.00000
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    206       9.4133      0.00000
    207       9.5099      0.00000
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    209       9.6607      0.00000
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    211       9.8144      0.00000
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    213       9.9871      0.00000
    214      10.0332      0.00000
    215      10.1085      0.00000
    216      10.1512      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0536      2.00000
      2     -22.0149      2.00000
      3     -21.9897      2.00000
      4     -21.9663      2.00000
      5     -21.8596      2.00000
      6     -21.8549      2.00000
      7     -21.8384      2.00000
      8     -21.8301      2.00000
      9     -21.8074      2.00000
     10     -21.7999      2.00000
     11     -21.7818      2.00000
     12     -21.7718      2.00000
     13     -20.0400      2.00000
     14     -20.0353      2.00000
     15     -20.0336      2.00000
     16     -20.0321      2.00000
     17     -19.8074      2.00000
     18     -19.7647      2.00000
     19     -19.7173      2.00000
     20     -19.6948      2.00000
     21     -19.5803      2.00000
     22     -19.5618      2.00000
     23     -19.5518      2.00000
     24     -19.5427      2.00000
     25     -19.5154      2.00000
     26     -19.4891      2.00000
     27     -19.4736      2.00000
     28     -19.4718      2.00000
     29     -14.4687      2.00000
     30     -14.4667      2.00000
     31     -14.4640      2.00000
     32     -14.4627      2.00000
     33      -9.9205      2.00000
     34      -9.8901      2.00000
     35      -9.8375      2.00000
     36      -9.8090      2.00000
     37      -9.7185      2.00000
     38      -9.6563      2.00000
     39      -9.6409      2.00000
     40      -9.6169      2.00000
     41      -9.2383      2.00000
     42      -9.1811      2.00000
     43      -9.0564      2.00000
     44      -9.0238      2.00000
     45      -8.6125      2.00000
     46      -8.6031      2.00000
     47      -8.5885      2.00000
     48      -8.5782      2.00000
     49      -8.4781      2.00000
     50      -8.4175      2.00000
     51      -8.2999      2.00000
     52      -8.2588      2.00000
     53      -8.2431      2.00000
     54      -8.1909      2.00000
     55      -8.1118      2.00000
     56      -7.9658      2.00000
     57      -7.5925      2.00000
     58      -7.5294      2.00000
     59      -7.4523      2.00000
     60      -7.4198      2.00000
     61      -7.4191      2.00000
     62      -7.3916      2.00000
     63      -7.3869      2.00000
     64      -7.3552      2.00000
     65      -7.1434      2.00000
     66      -7.1305      2.00000
     67      -7.0802      2.00000
     68      -7.0579      2.00000
     69      -6.7844      2.00000
     70      -6.7312      2.00000
     71      -6.6845      2.00000
     72      -6.6372      2.00000
     73      -6.5895      2.00000
     74      -6.5631      2.00000
     75      -6.4228      2.00000
     76      -6.3957      2.00000
     77      -6.3065      2.00000
     78      -6.2474      2.00000
     79      -6.2139      2.00000
     80      -6.1398      2.00000
     81      -5.9850      2.00000
     82      -5.8521      2.00000
     83      -5.8436      2.00000
     84      -5.7299      2.00000
     85      -5.6910      2.00000
     86      -5.6167      2.00000
     87      -5.5844      2.00000
     88      -5.5598      2.00000
     89      -5.5098      2.00000
     90      -5.4926      2.00000
     91      -5.4299      2.00000
     92      -5.4178      2.00000
     93      -5.1952      2.00000
     94      -5.1622      2.00000
     95      -5.1491      2.00000
     96      -5.0751      2.00000
     97      -4.8654      2.00000
     98      -4.8113      2.00000
     99      -4.7862      2.00000
    100      -4.6906      2.00000
    101      -4.6800      2.00000
    102      -4.6271      2.00000
    103      -4.6247      2.00000
    104      -4.5691      2.00000
    105      -4.5656      2.00000
    106      -4.5126      2.00000
    107      -4.4955      2.00000
    108      -4.4380      2.00000
    109      -4.2512      2.00000
    110      -4.2294      2.00000
    111      -4.1603      2.00000
    112      -4.1442      2.00000
    113      -4.1042      2.00000
    114      -4.0451      2.00000
    115      -4.0240      2.00000
    116      -3.9790      2.00000
    117      -3.6305      2.00000
    118      -3.2882      2.00000
    119      -3.2717      2.00000
    120      -3.1070      2.00000
    121      -2.6446      2.00000
    122      -2.6420      2.00000
    123      -2.5921      2.00000
    124      -2.5395      2.00000
    125      -2.4775      2.00000
    126      -2.4320      2.00000
    127      -2.4000      2.00000
    128      -2.3954      2.00000
    129      -2.3097      2.00000
    130      -2.2704      2.00000
    131      -2.2416      2.00000
    132      -2.2006      2.00000
    133      -2.1937      2.00000
    134      -2.1636      2.00000
    135      -2.1442      2.00000
    136      -2.1194      2.00000
    137      -2.0770      2.00000
    138      -2.0130      2.00000
    139      -1.9756      2.00000
    140      -1.8607      2.00000
    141      -1.8552      2.00000
    142      -1.7255      2.00000
    143      -1.6660      2.00000
    144      -1.6591      2.00000
    145      -1.3647      2.00000
    146      -1.2946      2.00000
    147      -1.2857      2.00000
    148      -1.2705      2.00000
    149      -1.1883      2.00000
    150      -1.1806      2.00000
    151      -1.0931      2.00000
    152      -1.0405      2.00001
    153      -0.9925      2.00011
    154      -0.9059      2.00734
    155      -0.8508      2.03967
    156      -0.8221      2.06470
    157       3.6056      0.00000
    158       3.6747      0.00000
    159       3.7562      0.00000
    160       3.8174      0.00000
    161       3.8497      0.00000
    162       3.8744      0.00000
    163       3.9559      0.00000
    164       3.9942      0.00000
    165       4.0917      0.00000
    166       4.1535      0.00000
    167       4.2194      0.00000
    168       4.3338      0.00000
    169       4.8230      0.00000
    170       5.2859      0.00000
    171       5.2945      0.00000
    172       5.6495      0.00000
    173       6.0302      0.00000
    174       6.0915      0.00000
    175       6.2608      0.00000
    176       6.3013      0.00000
    177       6.5860      0.00000
    178       6.6036      0.00000
    179       6.7455      0.00000
    180       6.8536      0.00000
    181       6.9317      0.00000
    182       7.0516      0.00000
    183       7.1396      0.00000
    184       7.2958      0.00000
    185       7.4422      0.00000
    186       7.5844      0.00000
    187       7.6262      0.00000
    188       7.8731      0.00000
    189       7.9643      0.00000
    190       7.9952      0.00000
    191       8.1638      0.00000
    192       8.1977      0.00000
    193       8.3443      0.00000
    194       8.4210      0.00000
    195       8.4645      0.00000
    196       8.5287      0.00000
    197       8.6287      0.00000
    198       8.7015      0.00000
    199       8.7911      0.00000
    200       8.9025      0.00000
    201       9.0031      0.00000
    202       9.1235      0.00000
    203       9.1619      0.00000
    204       9.2240      0.00000
    205       9.2476      0.00000
    206       9.2971      0.00000
    207       9.3237      0.00000
    208       9.5387      0.00000
    209       9.6524      0.00000
    210       9.7182      0.00000
    211       9.9638      0.00000
    212      10.0213      0.00000
    213      10.0678      0.00000
    214      10.0988      0.00000
    215      10.1423      0.00000
    216      10.1591      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0304      2.00000
      2     -22.0037      2.00000
      3     -21.9732      2.00000
      4     -21.9584      2.00000
      5     -21.8788      2.00000
      6     -21.8768      2.00000
      7     -21.8447      2.00000
      8     -21.8357      2.00000
      9     -21.8130      2.00000
     10     -21.8014      2.00000
     11     -21.7859      2.00000
     12     -21.7757      2.00000
     13     -20.0366      2.00000
     14     -20.0340      2.00000
     15     -20.0327      2.00000
     16     -20.0317      2.00000
     17     -19.7819      2.00000
     18     -19.7551      2.00000
     19     -19.7034      2.00000
     20     -19.6881      2.00000
     21     -19.6034      2.00000
     22     -19.6023      2.00000
     23     -19.5489      2.00000
     24     -19.5456      2.00000
     25     -19.5062      2.00000
     26     -19.5012      2.00000
     27     -19.4690      2.00000
     28     -19.4642      2.00000
     29     -14.4678      2.00000
     30     -14.4657      2.00000
     31     -14.4644      2.00000
     32     -14.4635      2.00000
     33      -9.8337      2.00000
     34      -9.8052      2.00000
     35      -9.7559      2.00000
     36      -9.7114      2.00000
     37      -9.6362      2.00000
     38      -9.6268      2.00000
     39      -9.5859      2.00000
     40      -9.5579      2.00000
     41      -9.3838      2.00000
     42      -9.2982      2.00000
     43      -9.2664      2.00000
     44      -9.2196      2.00000
     45      -8.7174      2.00000
     46      -8.7069      2.00000
     47      -8.5841      2.00000
     48      -8.5769      2.00000
     49      -8.4117      2.00000
     50      -8.3600      2.00000
     51      -8.3025      2.00000
     52      -8.2766      2.00000
     53      -8.2109      2.00000
     54      -8.1351      2.00000
     55      -8.1136      2.00000
     56      -7.9886      2.00000
     57      -7.5386      2.00000
     58      -7.5208      2.00000
     59      -7.4939      2.00000
     60      -7.4712      2.00000
     61      -7.3995      2.00000
     62      -7.3766      2.00000
     63      -7.3633      2.00000
     64      -7.3455      2.00000
     65      -7.0981      2.00000
     66      -7.0919      2.00000
     67      -7.0759      2.00000
     68      -7.0479      2.00000
     69      -6.7532      2.00000
     70      -6.6886      2.00000
     71      -6.6780      2.00000
     72      -6.6455      2.00000
     73      -6.5758      2.00000
     74      -6.5557      2.00000
     75      -6.4769      2.00000
     76      -6.4298      2.00000
     77      -6.3228      2.00000
     78      -6.3099      2.00000
     79      -6.2462      2.00000
     80      -6.2019      2.00000
     81      -5.9902      2.00000
     82      -5.9293      2.00000
     83      -5.8117      2.00000
     84      -5.7810      2.00000
     85      -5.6438      2.00000
     86      -5.6095      2.00000
     87      -5.5768      2.00000
     88      -5.5418      2.00000
     89      -5.5055      2.00000
     90      -5.4859      2.00000
     91      -5.4175      2.00000
     92      -5.3656      2.00000
     93      -5.2244      2.00000
     94      -5.1650      2.00000
     95      -5.1199      2.00000
     96      -5.1049      2.00000
     97      -4.8882      2.00000
     98      -4.8311      2.00000
     99      -4.7768      2.00000
    100      -4.7375      2.00000
    101      -4.6978      2.00000
    102      -4.6705      2.00000
    103      -4.6252      2.00000
    104      -4.6144      2.00000
    105      -4.5840      2.00000
    106      -4.5144      2.00000
    107      -4.4634      2.00000
    108      -4.4262      2.00000
    109      -4.2664      2.00000
    110      -4.2491      2.00000
    111      -4.2414      2.00000
    112      -4.2175      2.00000
    113      -4.1147      2.00000
    114      -4.0416      2.00000
    115      -4.0118      2.00000
    116      -3.8823      2.00000
    117      -3.3341      2.00000
    118      -3.1303      2.00000
    119      -2.9353      2.00000
    120      -2.8811      2.00000
    121      -2.8048      2.00000
    122      -2.7643      2.00000
    123      -2.6223      2.00000
    124      -2.5359      2.00000
    125      -2.4782      2.00000
    126      -2.4230      2.00000
    127      -2.3657      2.00000
    128      -2.3339      2.00000
    129      -2.2975      2.00000
    130      -2.2736      2.00000
    131      -2.2427      2.00000
    132      -2.2123      2.00000
    133      -2.1739      2.00000
    134      -2.1133      2.00000
    135      -2.0784      2.00000
    136      -2.0484      2.00000
    137      -2.0140      2.00000
    138      -1.9901      2.00000
    139      -1.9597      2.00000
    140      -1.9286      2.00000
    141      -1.8613      2.00000
    142      -1.8003      2.00000
    143      -1.7553      2.00000
    144      -1.7388      2.00000
    145      -1.4828      2.00000
    146      -1.4490      2.00000
    147      -1.3477      2.00000
    148      -1.2891      2.00000
    149      -1.2332      2.00000
    150      -1.1694      2.00000
    151      -1.1344      2.00000
    152      -1.1056      2.00000
    153      -0.9576      2.00075
    154      -0.8915      2.01236
    155      -0.8309      2.05776
    156      -0.7751      2.02752
    157       3.5998      0.00000
    158       3.6429      0.00000
    159       3.7097      0.00000
    160       3.7639      0.00000
    161       3.8281      0.00000
    162       3.8770      0.00000
    163       3.9121      0.00000
    164       3.9478      0.00000
    165       4.1309      0.00000
    166       4.2168      0.00000
    167       4.2654      0.00000
    168       4.3307      0.00000
    169       5.0680      0.00000
    170       5.4347      0.00000
    171       5.5021      0.00000
    172       5.7117      0.00000
    173       5.8468      0.00000
    174       5.9924      0.00000
    175       6.0453      0.00000
    176       6.1661      0.00000
    177       6.3446      0.00000
    178       6.3958      0.00000
    179       6.4615      0.00000
    180       6.6026      0.00000
    181       7.0563      0.00000
    182       7.1056      0.00000
    183       7.2677      0.00000
    184       7.3394      0.00000
    185       7.6651      0.00000
    186       7.7629      0.00000
    187       7.8538      0.00000
    188       7.9511      0.00000
    189       8.0372      0.00000
    190       8.0692      0.00000
    191       8.1414      0.00000
    192       8.2205      0.00000
    193       8.3413      0.00000
    194       8.3696      0.00000
    195       8.4286      0.00000
    196       8.4789      0.00000
    197       8.6126      0.00000
    198       8.6650      0.00000
    199       8.8277      0.00000
    200       8.9434      0.00000
    201       9.0509      0.00000
    202       9.1126      0.00000
    203       9.1689      0.00000
    204       9.2745      0.00000
    205       9.3042      0.00000
    206       9.4129      0.00000
    207       9.5093      0.00000
    208       9.5719      0.00000
    209       9.6615      0.00000
    210       9.7467      0.00000
    211       9.8147      0.00000
    212       9.8997      0.00000
    213       9.9861      0.00000
    214      10.0332      0.00000
    215      10.1078      0.00000
    216      10.1517      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0506      2.00000
      2     -22.0199      2.00000
      3     -21.9492      2.00000
      4     -21.9322      2.00000
      5     -21.9008      2.00000
      6     -21.8950      2.00000
      7     -21.8307      2.00000
      8     -21.8245      2.00000
      9     -21.8069      2.00000
     10     -21.7995      2.00000
     11     -21.7891      2.00000
     12     -21.7742      2.00000
     13     -20.0376      2.00000
     14     -20.0337      2.00000
     15     -20.0326      2.00000
     16     -20.0316      2.00000
     17     -19.8173      2.00000
     18     -19.7826      2.00000
     19     -19.6596      2.00000
     20     -19.6507      2.00000
     21     -19.6398      2.00000
     22     -19.6340      2.00000
     23     -19.5357      2.00000
     24     -19.5313      2.00000
     25     -19.4991      2.00000
     26     -19.4782      2.00000
     27     -19.4731      2.00000
     28     -19.4714      2.00000
     29     -14.4686      2.00000
     30     -14.4668      2.00000
     31     -14.4638      2.00000
     32     -14.4628      2.00000
     33      -9.8451      2.00000
     34      -9.7929      2.00000
     35      -9.7706      2.00000
     36      -9.7059      2.00000
     37      -9.6736      2.00000
     38      -9.6381      2.00000
     39      -9.5726      2.00000
     40      -9.5252      2.00000
     41      -9.4220      2.00000
     42      -9.2912      2.00000
     43      -9.2441      2.00000
     44      -9.2043      2.00000
     45      -8.7073      2.00000
     46      -8.6969      2.00000
     47      -8.5783      2.00000
     48      -8.5750      2.00000
     49      -8.4458      2.00000
     50      -8.4290      2.00000
     51      -8.2643      2.00000
     52      -8.2581      2.00000
     53      -8.2107      2.00000
     54      -8.1843      2.00000
     55      -8.0543      2.00000
     56      -7.9392      2.00000
     57      -7.5554      2.00000
     58      -7.5197      2.00000
     59      -7.4902      2.00000
     60      -7.4631      2.00000
     61      -7.4235      2.00000
     62      -7.3800      2.00000
     63      -7.3595      2.00000
     64      -7.3430      2.00000
     65      -7.1023      2.00000
     66      -7.0999      2.00000
     67      -7.0732      2.00000
     68      -7.0380      2.00000
     69      -6.7322      2.00000
     70      -6.6758      2.00000
     71      -6.6714      2.00000
     72      -6.6226      2.00000
     73      -6.5961      2.00000
     74      -6.5847      2.00000
     75      -6.4898      2.00000
     76      -6.4871      2.00000
     77      -6.3053      2.00000
     78      -6.3011      2.00000
     79      -6.2258      2.00000
     80      -6.2189      2.00000
     81      -6.0046      2.00000
     82      -5.9216      2.00000
     83      -5.7806      2.00000
     84      -5.7517      2.00000
     85      -5.6562      2.00000
     86      -5.5935      2.00000
     87      -5.5844      2.00000
     88      -5.5500      2.00000
     89      -5.5113      2.00000
     90      -5.4608      2.00000
     91      -5.4129      2.00000
     92      -5.3732      2.00000
     93      -5.2129      2.00000
     94      -5.1973      2.00000
     95      -5.1008      2.00000
     96      -5.0980      2.00000
     97      -4.8519      2.00000
     98      -4.8314      2.00000
     99      -4.7714      2.00000
    100      -4.7247      2.00000
    101      -4.6765      2.00000
    102      -4.6635      2.00000
    103      -4.6122      2.00000
    104      -4.5626      2.00000
    105      -4.5486      2.00000
    106      -4.5132      2.00000
    107      -4.4857      2.00000
    108      -4.4497      2.00000
    109      -4.2626      2.00000
    110      -4.2413      2.00000
    111      -4.2069      2.00000
    112      -4.2030      2.00000
    113      -4.1600      2.00000
    114      -4.0611      2.00000
    115      -4.0588      2.00000
    116      -4.0030      2.00000
    117      -3.4903      2.00000
    118      -3.2124      2.00000
    119      -3.0634      2.00000
    120      -2.9907      2.00000
    121      -2.6184      2.00000
    122      -2.6131      2.00000
    123      -2.5440      2.00000
    124      -2.5336      2.00000
    125      -2.4471      2.00000
    126      -2.4234      2.00000
    127      -2.4097      2.00000
    128      -2.3027      2.00000
    129      -2.3003      2.00000
    130      -2.2641      2.00000
    131      -2.2502      2.00000
    132      -2.1935      2.00000
    133      -2.1838      2.00000
    134      -2.1634      2.00000
    135      -2.1171      2.00000
    136      -2.1047      2.00000
    137      -2.0178      2.00000
    138      -2.0166      2.00000
    139      -1.9462      2.00000
    140      -1.9212      2.00000
    141      -1.8356      2.00000
    142      -1.8173      2.00000
    143      -1.7749      2.00000
    144      -1.7219      2.00000
    145      -1.4766      2.00000
    146      -1.4480      2.00000
    147      -1.2756      2.00000
    148      -1.2677      2.00000
    149      -1.1787      2.00000
    150      -1.1454      2.00000
    151      -1.0653      2.00000
    152      -1.0285      2.00001
    153      -1.0077      2.00005
    154      -0.8857      2.01502
    155      -0.8644      2.02834
    156      -0.8235      2.06368
    157       3.5530      0.00000
    158       3.5812      0.00000
    159       3.7221      0.00000
    160       3.7634      0.00000
    161       3.8034      0.00000
    162       3.8611      0.00000
    163       3.9238      0.00000
    164       3.9641      0.00000
    165       4.2005      0.00000
    166       4.2095      0.00000
    167       4.2899      0.00000
    168       4.3690      0.00000
    169       4.9100      0.00000
    170       5.3493      0.00000
    171       5.5830      0.00000
    172       5.7676      0.00000
    173       6.0274      0.00000
    174       6.1435      0.00000
    175       6.1577      0.00000
    176       6.3171      0.00000
    177       6.3369      0.00000
    178       6.4092      0.00000
    179       6.5722      0.00000
    180       6.7105      0.00000
    181       6.9481      0.00000
    182       6.9754      0.00000
    183       7.1233      0.00000
    184       7.1975      0.00000
    185       7.6624      0.00000
    186       7.6809      0.00000
    187       7.8112      0.00000
    188       7.9214      0.00000
    189       7.9341      0.00000
    190       8.0564      0.00000
    191       8.0910      0.00000
    192       8.1276      0.00000
    193       8.2227      0.00000
    194       8.2389      0.00000
    195       8.3943      0.00000
    196       8.5064      0.00000
    197       8.5411      0.00000
    198       8.6664      0.00000
    199       8.8109      0.00000
    200       8.8983      0.00000
    201       8.9011      0.00000
    202       9.0837      0.00000
    203       9.1815      0.00000
    204       9.2038      0.00000
    205       9.2544      0.00000
    206       9.4722      0.00000
    207       9.5530      0.00000
    208       9.6826      0.00000
    209       9.7528      0.00000
    210       9.8040      0.00000
    211       9.8846      0.00000
    212       9.9215      0.00000
    213       9.9910      0.00000
    214      10.0904      0.00000
    215      10.1257      0.00000
    216      10.2169      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0300      2.00000
      2     -22.0045      2.00000
      3     -21.9728      2.00000
      4     -21.9583      2.00000
      5     -21.8796      2.00000
      6     -21.8762      2.00000
      7     -21.8437      2.00000
      8     -21.8367      2.00000
      9     -21.8125      2.00000
     10     -21.8016      2.00000
     11     -21.7861      2.00000
     12     -21.7755      2.00000
     13     -20.0366      2.00000
     14     -20.0338      2.00000
     15     -20.0328      2.00000
     16     -20.0317      2.00000
     17     -19.7819      2.00000
     18     -19.7551      2.00000
     19     -19.7031      2.00000
     20     -19.6882      2.00000
     21     -19.6035      2.00000
     22     -19.6022      2.00000
     23     -19.5488      2.00000
     24     -19.5459      2.00000
     25     -19.5060      2.00000
     26     -19.5012      2.00000
     27     -19.4690      2.00000
     28     -19.4641      2.00000
     29     -14.4678      2.00000
     30     -14.4657      2.00000
     31     -14.4644      2.00000
     32     -14.4635      2.00000
     33      -9.8356      2.00000
     34      -9.8040      2.00000
     35      -9.7510      2.00000
     36      -9.7160      2.00000
     37      -9.6367      2.00000
     38      -9.6269      2.00000
     39      -9.5848      2.00000
     40      -9.5580      2.00000
     41      -9.3848      2.00000
     42      -9.2971      2.00000
     43      -9.2655      2.00000
     44      -9.2207      2.00000
     45      -8.7173      2.00000
     46      -8.7069      2.00000
     47      -8.5841      2.00000
     48      -8.5770      2.00000
     49      -8.4116      2.00000
     50      -8.3600      2.00000
     51      -8.3028      2.00000
     52      -8.2770      2.00000
     53      -8.2095      2.00000
     54      -8.1357      2.00000
     55      -8.1139      2.00000
     56      -7.9885      2.00000
     57      -7.5387      2.00000
     58      -7.5205      2.00000
     59      -7.4939      2.00000
     60      -7.4712      2.00000
     61      -7.3999      2.00000
     62      -7.3761      2.00000
     63      -7.3635      2.00000
     64      -7.3456      2.00000
     65      -7.0980      2.00000
     66      -7.0913      2.00000
     67      -7.0763      2.00000
     68      -7.0480      2.00000
     69      -6.7537      2.00000
     70      -6.6885      2.00000
     71      -6.6780      2.00000
     72      -6.6453      2.00000
     73      -6.5752      2.00000
     74      -6.5561      2.00000
     75      -6.4771      2.00000
     76      -6.4302      2.00000
     77      -6.3227      2.00000
     78      -6.3096      2.00000
     79      -6.2457      2.00000
     80      -6.2021      2.00000
     81      -5.9913      2.00000
     82      -5.9281      2.00000
     83      -5.8120      2.00000
     84      -5.7811      2.00000
     85      -5.6427      2.00000
     86      -5.6137      2.00000
     87      -5.5746      2.00000
     88      -5.5405      2.00000
     89      -5.5053      2.00000
     90      -5.4862      2.00000
     91      -5.4172      2.00000
     92      -5.3660      2.00000
     93      -5.2249      2.00000
     94      -5.1648      2.00000
     95      -5.1197      2.00000
     96      -5.1052      2.00000
     97      -4.8883      2.00000
     98      -4.8301      2.00000
     99      -4.7781      2.00000
    100      -4.7385      2.00000
    101      -4.6972      2.00000
    102      -4.6702      2.00000
    103      -4.6248      2.00000
    104      -4.6137      2.00000
    105      -4.5846      2.00000
    106      -4.5142      2.00000
    107      -4.4633      2.00000
    108      -4.4263      2.00000
    109      -4.2670      2.00000
    110      -4.2494      2.00000
    111      -4.2411      2.00000
    112      -4.2173      2.00000
    113      -4.1144      2.00000
    114      -4.0418      2.00000
    115      -4.0117      2.00000
    116      -3.8825      2.00000
    117      -3.3340      2.00000
    118      -3.1304      2.00000
    119      -2.9353      2.00000
    120      -2.8805      2.00000
    121      -2.8048      2.00000
    122      -2.7643      2.00000
    123      -2.6225      2.00000
    124      -2.5356      2.00000
    125      -2.4789      2.00000
    126      -2.4233      2.00000
    127      -2.3661      2.00000
    128      -2.3333      2.00000
    129      -2.2978      2.00000
    130      -2.2729      2.00000
    131      -2.2433      2.00000
    132      -2.2126      2.00000
    133      -2.1740      2.00000
    134      -2.1125      2.00000
    135      -2.0774      2.00000
    136      -2.0483      2.00000
    137      -2.0138      2.00000
    138      -1.9910      2.00000
    139      -1.9607      2.00000
    140      -1.9278      2.00000
    141      -1.8612      2.00000
    142      -1.8001      2.00000
    143      -1.7557      2.00000
    144      -1.7384      2.00000
    145      -1.4829      2.00000
    146      -1.4487      2.00000
    147      -1.3477      2.00000
    148      -1.2896      2.00000
    149      -1.2338      2.00000
    150      -1.1687      2.00000
    151      -1.1343      2.00000
    152      -1.1055      2.00000
    153      -0.9575      2.00075
    154      -0.8921      2.01210
    155      -0.8305      2.05810
    156      -0.7751      2.02749
    157       3.6000      0.00000
    158       3.6439      0.00000
    159       3.7073      0.00000
    160       3.7639      0.00000
    161       3.8311      0.00000
    162       3.8790      0.00000
    163       3.9056      0.00000
    164       3.9492      0.00000
    165       4.1347      0.00000
    166       4.2159      0.00000
    167       4.2616      0.00000
    168       4.3328      0.00000
    169       5.0675      0.00000
    170       5.4345      0.00000
    171       5.5034      0.00000
    172       5.7120      0.00000
    173       5.8464      0.00000
    174       5.9913      0.00000
    175       6.0465      0.00000
    176       6.1649      0.00000
    177       6.3456      0.00000
    178       6.3963      0.00000
    179       6.4601      0.00000
    180       6.6037      0.00000
    181       7.0554      0.00000
    182       7.1061      0.00000
    183       7.2677      0.00000
    184       7.3391      0.00000
    185       7.6647      0.00000
    186       7.7629      0.00000
    187       7.8536      0.00000
    188       7.9513      0.00000
    189       8.0374      0.00000
    190       8.0696      0.00000
    191       8.1421      0.00000
    192       8.2199      0.00000
    193       8.3411      0.00000
    194       8.3699      0.00000
    195       8.4283      0.00000
    196       8.4794      0.00000
    197       8.6127      0.00000
    198       8.6655      0.00000
    199       8.8264      0.00000
    200       8.9434      0.00000
    201       9.0504      0.00000
    202       9.1134      0.00000
    203       9.1687      0.00000
    204       9.2764      0.00000
    205       9.3029      0.00000
    206       9.4113      0.00000
    207       9.5111      0.00000
    208       9.5721      0.00000
    209       9.6615      0.00000
    210       9.7459      0.00000
    211       9.8149      0.00000
    212       9.9000      0.00000
    213       9.9858      0.00000
    214      10.0334      0.00000
    215      10.1089      0.00000
    216      10.1500      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0320      2.00000
      2     -22.0007      2.00000
      3     -21.9758      2.00000
      4     -21.9562      2.00000
      5     -21.8815      2.00000
      6     -21.8769      2.00000
      7     -21.8432      2.00000
      8     -21.8359      2.00000
      9     -21.8123      2.00000
     10     -21.8016      2.00000
     11     -21.7852      2.00000
     12     -21.7765      2.00000
     13     -20.0367      2.00000
     14     -20.0339      2.00000
     15     -20.0327      2.00000
     16     -20.0317      2.00000
     17     -19.7836      2.00000
     18     -19.7528      2.00000
     19     -19.7057      2.00000
     20     -19.6851      2.00000
     21     -19.6061      2.00000
     22     -19.6021      2.00000
     23     -19.5482      2.00000
     24     -19.5450      2.00000
     25     -19.5067      2.00000
     26     -19.5005      2.00000
     27     -19.4693      2.00000
     28     -19.4641      2.00000
     29     -14.4678      2.00000
     30     -14.4657      2.00000
     31     -14.4644      2.00000
     32     -14.4635      2.00000
     33      -9.8356      2.00000
     34      -9.8029      2.00000
     35      -9.7525      2.00000
     36      -9.7151      2.00000
     37      -9.6378      2.00000
     38      -9.6267      2.00000
     39      -9.5842      2.00000
     40      -9.5581      2.00000
     41      -9.3845      2.00000
     42      -9.2986      2.00000
     43      -9.2644      2.00000
     44      -9.2205      2.00000
     45      -8.7185      2.00000
     46      -8.7057      2.00000
     47      -8.5853      2.00000
     48      -8.5757      2.00000
     49      -8.4123      2.00000
     50      -8.3598      2.00000
     51      -8.3024      2.00000
     52      -8.2772      2.00000
     53      -8.2106      2.00000
     54      -8.1354      2.00000
     55      -8.1133      2.00000
     56      -7.9872      2.00000
     57      -7.5405      2.00000
     58      -7.5210      2.00000
     59      -7.4939      2.00000
     60      -7.4700      2.00000
     61      -7.3996      2.00000
     62      -7.3766      2.00000
     63      -7.3640      2.00000
     64      -7.3450      2.00000
     65      -7.0986      2.00000
     66      -7.0910      2.00000
     67      -7.0764      2.00000
     68      -7.0476      2.00000
     69      -6.7527      2.00000
     70      -6.6904      2.00000
     71      -6.6782      2.00000
     72      -6.6449      2.00000
     73      -6.5754      2.00000
     74      -6.5552      2.00000
     75      -6.4769      2.00000
     76      -6.4305      2.00000
     77      -6.3232      2.00000
     78      -6.3087      2.00000
     79      -6.2453      2.00000
     80      -6.2029      2.00000
     81      -5.9907      2.00000
     82      -5.9282      2.00000
     83      -5.8149      2.00000
     84      -5.7786      2.00000
     85      -5.6437      2.00000
     86      -5.6102      2.00000
     87      -5.5764      2.00000
     88      -5.5435      2.00000
     89      -5.5046      2.00000
     90      -5.4847      2.00000
     91      -5.4178      2.00000
     92      -5.3656      2.00000
     93      -5.2247      2.00000
     94      -5.1645      2.00000
     95      -5.1197      2.00000
     96      -5.1054      2.00000
     97      -4.8887      2.00000
     98      -4.8295      2.00000
     99      -4.7767      2.00000
    100      -4.7403      2.00000
    101      -4.6966      2.00000
    102      -4.6690      2.00000
    103      -4.6267      2.00000
    104      -4.6123      2.00000
    105      -4.5842      2.00000
    106      -4.5149      2.00000
    107      -4.4633      2.00000
    108      -4.4272      2.00000
    109      -4.2670      2.00000
    110      -4.2487      2.00000
    111      -4.2414      2.00000
    112      -4.2168      2.00000
    113      -4.1164      2.00000
    114      -4.0411      2.00000
    115      -4.0116      2.00000
    116      -3.8826      2.00000
    117      -3.3345      2.00000
    118      -3.1306      2.00000
    119      -2.9351      2.00000
    120      -2.8799      2.00000
    121      -2.8033      2.00000
    122      -2.7631      2.00000
    123      -2.6218      2.00000
    124      -2.5358      2.00000
    125      -2.4787      2.00000
    126      -2.4233      2.00000
    127      -2.3665      2.00000
    128      -2.3335      2.00000
    129      -2.2982      2.00000
    130      -2.2734      2.00000
    131      -2.2438      2.00000
    132      -2.2123      2.00000
    133      -2.1749      2.00000
    134      -2.1128      2.00000
    135      -2.0787      2.00000
    136      -2.0479      2.00000
    137      -2.0128      2.00000
    138      -1.9913      2.00000
    139      -1.9616      2.00000
    140      -1.9280      2.00000
    141      -1.8612      2.00000
    142      -1.8005      2.00000
    143      -1.7535      2.00000
    144      -1.7391      2.00000
    145      -1.4831      2.00000
    146      -1.4485      2.00000
    147      -1.3488      2.00000
    148      -1.2876      2.00000
    149      -1.2341      2.00000
    150      -1.1691      2.00000
    151      -1.1348      2.00000
    152      -1.1054      2.00000
    153      -0.9560      2.00081
    154      -0.8929      2.01174
    155      -0.8310      2.05771
    156      -0.7748      2.02649
    157       3.5993      0.00000
    158       3.6459      0.00000
    159       3.7045      0.00000
    160       3.7677      0.00000
    161       3.8266      0.00000
    162       3.8755      0.00000
    163       3.9121      0.00000
    164       3.9498      0.00000
    165       4.1331      0.00000
    166       4.2156      0.00000
    167       4.2633      0.00000
    168       4.3319      0.00000
    169       5.0671      0.00000
    170       5.4352      0.00000
    171       5.5033      0.00000
    172       5.7119      0.00000
    173       5.8471      0.00000
    174       5.9877      0.00000
    175       6.0479      0.00000
    176       6.1662      0.00000
    177       6.3451      0.00000
    178       6.3966      0.00000
    179       6.4602      0.00000
    180       6.6041      0.00000
    181       7.0556      0.00000
    182       7.1058      0.00000
    183       7.2679      0.00000
    184       7.3388      0.00000
    185       7.6643      0.00000
    186       7.7638      0.00000
    187       7.8534      0.00000
    188       7.9515      0.00000
    189       8.0369      0.00000
    190       8.0693      0.00000
    191       8.1402      0.00000
    192       8.2225      0.00000
    193       8.3418      0.00000
    194       8.3687      0.00000
    195       8.4287      0.00000
    196       8.4791      0.00000
    197       8.6131      0.00000
    198       8.6658      0.00000
    199       8.8256      0.00000
    200       8.9421      0.00000
    201       9.0516      0.00000
    202       9.1134      0.00000
    203       9.1682      0.00000
    204       9.2772      0.00000
    205       9.3040      0.00000
    206       9.4119      0.00000
    207       9.5096      0.00000
    208       9.5725      0.00000
    209       9.6607      0.00000
    210       9.7456      0.00000
    211       9.8146      0.00000
    212       9.8995      0.00000
    213       9.9875      0.00000
    214      10.0327      0.00000
    215      10.1085      0.00000
    216      10.1516      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.624   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.624   0.022   0.094 -14.097  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.569   0.000   5.141
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.559   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.561   0.000   5.131
 19        1.570   3.561   0.000   5.131
 20        1.570   3.562   0.000   5.132
 21        1.570   3.563   0.000   5.133
 22        1.570   3.562   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.875   1.714   0.000   2.589
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.629   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.663
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.685
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.946 131.278  39.663 249.886

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.77
    STRESS:  cpu time    7.55: real time    7.56
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3833.73023 -2965.65851 -3818.95058    -2.23362     1.28521    -1.01043
  Hartree  3197.13092  3660.91040  3275.12611    -1.39202     0.53416    -0.31701
  E(xc)   -1437.43578 -1435.03686 -1436.91181    -0.00095     0.00124    -0.00091
  Local   -3196.60944 -4499.36916 -3309.64574     3.45865    -1.71829     1.15066
  n-local  -948.45684  -979.48195  -965.33236     0.02789    -0.02043     0.02690
  augment   313.69429   319.30053   317.86620     0.00037    -0.00078     0.00273
  Kinetic  5261.44389  5254.43449  5293.49722    -0.03691    -0.02936     0.01273
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.23054     0.29268     0.84277    -0.17658     0.05175    -0.13534
  in kB       2.58005     0.61367     1.76704    -0.37024     0.10849    -0.28376
  external pressure =        1.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.909E+02 -.114E+03   -.882E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.270E-02 -.823E-03 -.197E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.108E-02 -.205E-04 0.198E-02
   0.100E+03 0.910E+02 -.114E+03   -.884E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.362E-02 -.475E-03 -.200E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.150E-02 -.239E-03 0.180E-02
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.746E+01 -.117E+02   0.834E-03 -.249E-03 -.285E-02
   -.833E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.230E-02 -.584E-03 0.221E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.113E-03 -.150E-04 -.179E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.202E-02 -.208E-03 0.181E-02
   -.775E+02 -.868E+02 0.126E+03   0.114E+03 0.743E+02 -.146E+03   -.365E+02 0.123E+02 0.197E+02   -.792E-02 0.120E-02 -.317E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.684E-03 0.347E-03 0.158E-02
   -.756E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.286E-02 -.272E-03 -.201E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.160E-03 0.502E-03 0.236E-02
   -.638E+02 -.758E+02 0.128E+03   0.469E+02 0.108E+03 -.147E+03   0.169E+02 -.326E+02 0.194E+02   0.197E-02 0.206E-03 -.332E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.272E-02 0.571E-03 0.171E-02
   -.638E+02 0.751E+02 0.128E+03   0.469E+02 -.108E+03 -.147E+03   0.169E+02 0.327E+02 0.194E+02   -.317E-03 -.201E-03 -.220E-02
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.202E-02 -.161E-03 0.252E-02
   -.820E+02 -.160E+03 -.466E+01   0.913E+02 0.183E+03 -.289E+02   -.931E+01 -.228E+02 0.335E+02   0.157E-02 0.577E-03 0.132E-04
   0.819E+02 0.160E+03 -.484E+01   -.912E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.173E-02 -.394E-03 0.138E-02
   -.819E+02 0.160E+03 -.489E+01   0.912E+02 -.183E+03 -.286E+02   -.932E+01 0.228E+02 0.335E+02   -.111E-02 0.385E-03 -.138E-02
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.191E-02 0.108E-03 0.138E-02
   0.993E+01 -.161E+03 0.414E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.339E+02   0.133E-02 0.170E-04 0.121E-02
   -.101E+02 0.161E+03 0.411E+01   0.199E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.338E+02   0.199E-02 -.148E-02 -.208E-02
   0.998E+01 0.161E+03 0.413E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   -.111E-02 0.290E-03 0.127E-02
   -.988E+01 -.161E+03 0.415E+01   0.197E+02 0.185E+03 0.297E+02   -.984E+01 -.245E+02 -.339E+02   -.167E-02 -.400E-03 -.121E-02
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.494E+01 0.395E+01   0.140E-02 -.154E-03 -.157E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.130E-02 -.116E-03 0.137E-02
   -.587E+02 -.811E+02 0.410E+02   0.631E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.182E-02 -.574E-04 -.128E-02
   0.587E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.128E-02 -.252E-03 0.134E-02
   0.437E+02 0.377E+02 -.932E+02   -.470E+02 -.410E+02 0.997E+02   0.300E+01 0.337E+01 -.635E+01   0.395E-02 -.118E-02 -.338E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.130E-02 0.385E-03 0.118E-02
   0.427E+02 -.388E+02 -.921E+02   -.457E+02 0.422E+02 0.984E+02   0.300E+01 -.343E+01 -.636E+01   -.167E-02 -.585E-04 -.134E-02
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.943E-03 0.214E-03 0.152E-02
   -.271E+02 0.110E+03 -.465E+01   0.274E+02 -.118E+03 0.451E+01   -.288E+00 0.777E+01 0.149E+00   0.864E-03 0.255E-03 0.129E-03
   0.270E+02 -.110E+03 -.469E+01   -.273E+02 0.118E+03 0.454E+01   0.290E+00 -.777E+01 0.152E+00   0.107E-02 -.467E-03 -.207E-03
   -.271E+02 -.110E+03 -.469E+01   0.273E+02 0.118E+03 0.454E+01   -.289E+00 -.777E+01 0.152E+00   -.754E-03 0.143E-03 0.277E-03
   0.271E+02 0.110E+03 -.467E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.150E+00   -.133E-02 -.205E-03 0.975E-05
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   0.517E-03 0.846E-04 -.422E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.191E-03 -.653E-04 0.334E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   -.548E-03 0.118E-03 -.351E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.207E-03 -.761E-04 0.446E-03
   0.202E+02 0.208E+02 -.459E+02   -.224E+02 -.232E+02 0.506E+02   0.222E+01 0.247E+01 -.466E+01   0.609E-03 -.133E-03 -.521E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.418E-03 0.397E-04 0.300E-03
   0.202E+02 -.208E+02 -.458E+02   -.224E+02 0.232E+02 0.504E+02   0.222E+01 -.247E+01 -.466E+01   -.408E-03 0.205E-04 -.410E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.360E-03 0.916E-04 0.344E-03
   -.710E+01 0.548E+02 -.741E+00   0.741E+01 -.604E+02 0.643E+00   -.312E+00 0.569E+01 0.945E-01   0.205E-03 0.273E-04 0.615E-04
   0.705E+01 -.548E+02 -.749E+00   -.736E+01 0.605E+02 0.650E+00   0.312E+00 -.569E+01 0.952E-01   0.316E-03 -.714E-04 -.769E-04
   -.709E+01 -.548E+02 -.746E+00   0.740E+01 0.604E+02 0.648E+00   -.312E+00 -.569E+01 0.948E-01   -.202E-03 0.134E-04 0.768E-04
   0.711E+01 0.548E+02 -.743E+00   -.742E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.944E-01   -.414E-03 -.806E-04 0.619E-04
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.156E-03 -.146E-03 -.664E-04
   0.117E+02 0.278E+02 0.234E+02   -.123E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.329E-03 0.182E-03 0.139E-03
   -.117E+02 0.278E+02 0.234E+02   0.123E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.138E-03 -.121E-03 -.187E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.510E+00 -.593E+01 0.257E+01   0.477E-03 0.129E-03 0.170E-03
   0.361E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.352E+02   -.728E+00 0.464E+01 0.479E+01   -.190E-03 0.680E-04 -.969E-04
   -.359E+01 -.243E+02 0.305E+02   0.287E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.314E-03 -.288E-04 0.218E-03
   0.360E+01 -.243E+02 0.305E+02   -.287E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.183E-03 -.356E-05 -.226E-03
   -.362E+01 0.243E+02 0.305E+02   0.289E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.456E-03 0.578E-04 0.248E-03
   -.389E+02 0.803E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.204E-03 -.284E-04 0.278E-03
   0.389E+02 -.807E+00 -.191E+02   -.436E+02 0.180E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.435E-03 0.745E-04 0.422E-04
   -.389E+02 -.800E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.223E-03 -.295E-06 -.137E-04
   0.389E+02 0.776E+00 -.190E+02   -.436E+02 -.177E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.684E-03 0.568E-04 -.298E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.476E-03 -.763E-04 0.207E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.340E-04 0.165E-03 -.284E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.481E-03 -.997E-04 0.229E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.427E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.303E-04 -.455E-04 -.257E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.363E-03 -.326E-04 0.270E-03
   -.156E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.434E+00 -.528E+01 -.467E+01   -.246E-03 -.616E-04 -.239E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.400E-03 0.664E-04 0.245E-03
   -.157E+02 0.324E+02 -.306E+02   0.152E+02 -.376E+02 0.353E+02   0.435E+00 0.528E+01 -.467E+01   0.258E-03 0.153E-03 -.285E-03
   -.511E+02 0.358E+00 0.463E+02   0.560E+02 0.105E+00 -.493E+02   -.495E+01 -.467E+00 0.294E+01   -.768E-03 -.160E-03 0.362E-03
   0.512E+02 -.351E+00 0.463E+02   -.561E+02 -.111E+00 -.493E+02   0.494E+01 0.467E+00 0.294E+01   -.167E-02 0.371E-03 0.411E-03
   -.511E+02 -.330E+00 0.464E+02   0.561E+02 -.128E+00 -.493E+02   -.495E+01 0.463E+00 0.294E+01   0.817E-03 -.215E-03 -.585E-03
   0.510E+02 0.336E+00 0.464E+02   -.560E+02 0.122E+00 -.493E+02   0.496E+01 -.463E+00 0.293E+01   0.282E-02 0.410E-03 0.340E-03
   0.140E+03 0.201E+02 0.404E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.217E-02 -.202E-03 0.156E-03
   -.140E+03 -.201E+02 0.408E+01   0.168E+03 0.250E+02 -.197E+02   -.275E+02 -.497E+01 0.156E+02   -.307E-03 0.916E-04 -.828E-03
   0.140E+03 -.201E+02 0.403E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.256E-02 -.677E-04 0.920E-03
   -.140E+03 0.202E+02 0.393E+01   0.168E+03 -.252E+02 -.195E+02   -.275E+02 0.495E+01 0.156E+02   0.100E-02 0.414E-03 -.397E-03
   -.314E+02 0.466E+01 -.707E+00   0.308E+02 -.487E+01 0.616E+00   0.634E+00 0.209E+00 0.903E-01   0.518E-02 -.484E-02 -.308E-02
   0.309E+02 -.555E+01 -.112E+01   -.303E+02 0.569E+01 0.992E+00   -.641E+00 -.145E+00 0.116E+00   0.336E-02 -.354E-03 0.395E-02
   -.307E+02 -.565E+01 -.116E+01   0.301E+02 0.578E+01 0.103E+01   0.591E+00 -.132E+00 0.130E+00   -.213E-02 -.182E-02 -.657E-02
   0.310E+02 0.555E+01 -.111E+01   -.304E+02 -.569E+01 0.989E+00   -.643E+00 0.145E+00 0.116E+00   -.342E-02 -.330E-04 0.505E-02
 -----------------------------------------------------------------------------------------------
   0.352E+00 -.369E+00 -.872E+02   -.124E-12 -.428E-12 0.323E-12   -.353E+00 0.379E+00 0.870E+02   -.106E-02 -.893E-02 -.503E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.005750      0.003773      0.002484
      5.85174      4.41008      7.77832         0.007900     -0.001408      0.003263
      7.23227      0.58482      2.05292        -0.009473      0.000414      0.002290
      1.49040      7.06570      7.77832         0.008882      0.000189      0.002033
      1.17849      1.78907      2.03720        -0.000630      0.009804      0.003297
      7.54419      5.86146      7.76259         0.001424     -0.006635      0.002733
      5.53982      2.03619      2.03720        -0.002809     -0.006123      0.003093
      3.18285      5.61433      7.76259         0.003022      0.005993      0.001924
      3.88000      5.58035      0.47905         0.336386     -0.144993     -0.132164
      4.83517      2.07017      6.20445         0.000893     -0.000845     -0.001146
      8.24884      5.89543      0.47905        -0.008141     -0.005173      0.000841
      0.47384      1.75509      6.20445         0.002209      0.001589     -0.001574
      2.19921      7.04183      0.44383        -0.040449      0.053576     -0.008868
      6.52346      0.60869      6.16923        -0.003268      0.000458     -0.000760
      6.56055      4.43396      0.44383        -0.008174     -0.001557     -0.001239
      2.16213      3.21657      6.16923        -0.002521      0.000027     -0.001344
      4.95944      4.93485      3.06032         0.001195     -0.002187     -0.013144
      3.76324      2.71567      8.78572        -0.001490      0.005782     -0.004372
      0.59810      6.54093      3.06032        -0.000680      0.005974     -0.001829
      8.12457      1.10959      8.78572        -0.002310     -0.004026     -0.007838
      4.40000      4.87738      5.22096         0.001072     -0.006610     -0.000585
      4.32268      2.77314     10.94636         0.001245      0.008594      0.005821
      0.03866      6.59841      5.22096        -0.000645      0.005943      0.005477
      8.68401      1.05212     10.94636        -0.001950     -0.006140     -0.000744
      2.37244      2.12406      1.73943         0.013239     -0.019705     -0.015298
      6.35023      5.52646      7.46483        -0.013613      0.016822     -0.013967
      6.73378      1.70120      1.73943         0.016020      0.015255     -0.013618
      1.98889      5.94933      7.46483        -0.015661     -0.015607     -0.014050
      2.81168      6.04831      0.95156        -0.283931      0.072739      0.142220
      5.91099      1.60222      6.67695         0.005880      0.007119      0.012980
      7.17302      5.42748      0.95156         0.002037      0.013882      0.013046
      1.54966      2.22304      6.67695         0.004931     -0.007895      0.013225
      4.70718      4.30298      4.13649        -0.002495      0.012780      0.008435
      4.01549      3.34754      9.86189         0.000069     -0.014608      0.002426
      0.34584      7.17281      4.13649        -0.000166     -0.015674      0.001462
      8.37683      0.47772      9.86189         0.001822      0.015126      0.008333
      2.98832      1.39735      1.17067        -0.002261      0.001184      0.000998
      5.73435      6.25318      6.89606         0.000972     -0.002129      0.001010
      7.34966      2.42791      1.17067        -0.000753     -0.002453      0.001139
      1.37301      5.22261      6.89606         0.001022      0.002225      0.001041
      2.37727      5.57205      1.85315        -0.011952      0.011791      0.011862
      6.34540      2.07847      7.57855        -0.000157     -0.001173     -0.000497
      6.73861      5.90374      1.85315         0.000512     -0.000910     -0.000084
      1.98406      1.74679      7.57855        -0.000336      0.001049     -0.000559
      4.76269      3.19589      4.11436        -0.000109      0.001125     -0.001400
      3.95998      4.45464      9.83976        -0.000204     -0.000999     -0.002130
      0.40136      0.62937      4.11436        -0.000083     -0.000883     -0.001182
      8.32132      7.02115      9.83976         0.000369      0.000964     -0.001227
      0.71609      4.85159      3.46300        -0.000189      0.003248      0.000751
      8.00658      2.79893      9.18840         0.000780     -0.002867      0.001367
      5.07743      6.62420      3.46300        -0.000668     -0.001410      0.002217
      3.64524      1.02633      9.18840         0.001284      0.001796      0.001272
      0.74117      3.15247      3.13074        -0.002571      0.007222      0.007409
      7.98150      4.49805      8.85614         0.002894     -0.007537      0.007887
      5.10251      0.67279      3.13074        -0.002856     -0.007454      0.007930
      3.62016      6.97773      8.85614         0.002927      0.007660      0.007612
      1.38574      3.72703      4.60455        -0.002967      0.002796     -0.007288
      7.33694      3.92350     10.32994         0.003364     -0.003060     -0.007960
      5.74708      0.09823      4.60455        -0.002418     -0.002733     -0.006968
      2.97560      7.55229     10.32994        -0.000943      0.000655     -0.000886
      7.95018      4.68042      4.99747         0.003783     -0.003759     -0.001607
      0.77249      2.97011     10.72287        -0.003684      0.003496     -0.001550
      3.58884      6.79537      4.99747         0.003478      0.004104     -0.001677
      5.13383      0.85515     10.72287        -0.003339     -0.003909     -0.000624
      8.13240      3.03149      5.17369        -0.000681      0.006840     -0.003957
      0.59027      4.61903     10.89909         0.001323     -0.006325     -0.003943
      3.77106      0.79377      5.17369        -0.000541     -0.006939     -0.003877
      4.95161      6.85675     10.89909         0.002063      0.011285     -0.007337
      0.63090      3.88174      3.88237         0.009360     -0.005368     -0.001057
      8.09177      3.76879      9.60776        -0.009289      0.005523     -0.000924
      4.99224      7.59405      3.88237         0.009109      0.004994     -0.001638
      3.73043      0.05648      9.60776        -0.008677     -0.004211     -0.004772
      8.04581      3.79255      4.47702        -0.010670     -0.004273      0.003421
      0.67686      3.85797     10.20242         0.010425      0.004203      0.003716
      3.68447      0.03271      4.47702        -0.010639      0.004205      0.003966
      5.03820      7.61781     10.20242         0.008394     -0.009615      0.006842
      4.72373      3.82033      1.26521        -0.001939     -0.001185     -0.001280
      3.99894      3.83020      6.99060        -0.000925     -0.000666     -0.001789
      0.36239      0.00493      1.26521         0.012969     -0.003744     -0.005045
      8.36028      7.64559      6.99060        -0.000248      0.000583     -0.002024
 -----------------------------------------------------------------------------------
    total drift:                               -0.001599      0.000755     -0.157035


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62067305 eV

  energy  without entropy=     -482.63789372  energy(sigma->0) =     -482.62641328

 d Force =-0.6253131E-04[-0.505E-02, 0.492E-02]  d Energy =-0.8066670E-05-0.545E-04
 d Force =-0.1682186E+01[-0.172E+01,-0.165E+01]  d Ewald  =-0.1682087E+01-0.986E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  13/ 66
  Displacement:        2/  2
  Total:              26/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.89: real time    0.90
     LOOP+:  cpu time   46.68: real time   46.83


----------------------------------------- Iteration   28(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.79: real time    4.79
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.89: real time    4.90

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.4847835E-03  (-0.6094064E-01)
 number of electron     312.0020645 magnetization 
 augmentation part       51.5874327 magnetization 

 Broyden mixing:
  rms(total) = 0.11263E-01    rms(broyden)= 0.11167E-01
  rms(prec ) = 0.12838E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.67728926
  -Hartree energ DENC   =    -10132.04365323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35580114
  PAW double counting   =     28148.74019749   -28909.88057813
  entropy T*S    EENTRO =         0.01718825
  eigenvalues    EBANDS =     -2544.52202283
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62115810 eV

  energy without entropy =     -482.63834636  energy(sigma->0) =     -482.62688752


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   2)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.44: real time    5.45
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.52: real time    5.54

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.3284432E-03  (-0.5555205E-03)
 number of electron     312.0020645 magnetization 
 augmentation part       51.5876934 magnetization 

 Broyden mixing:
  rms(total) = 0.63557E-02    rms(broyden)= 0.63449E-02
  rms(prec ) = 0.72418E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4995
  1.4995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.67728926
  -Hartree energ DENC   =    -10131.93415360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34924507
  PAW double counting   =     28146.56751859   -28907.70661846
  entropy T*S    EENTRO =         0.01723474
  eigenvalues    EBANDS =     -2544.62662210
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62148655 eV

  energy without entropy =     -482.63872129  energy(sigma->0) =     -482.62723146


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.64: real time    5.64
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.71: real time    5.73

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.5768495E-04  (-0.2643983E-04)
 number of electron     312.0020645 magnetization 
 augmentation part       51.5877967 magnetization 

 Broyden mixing:
  rms(total) = 0.21146E-02    rms(broyden)= 0.21121E-02
  rms(prec ) = 0.23420E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4674
  0.9511  1.9837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.67728926
  -Hartree energ DENC   =    -10131.88708270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34727679
  PAW double counting   =     28145.19425436   -28906.32425693
  entropy T*S    EENTRO =         0.01726694
  eigenvalues    EBANDS =     -2544.68079653
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62142886 eV

  energy without entropy =     -482.63869580  energy(sigma->0) =     -482.62718451


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.64: real time    5.65
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.72: real time    5.74

 eigenvalue-minimisations  :  4824
 total energy-change (2. order) :-0.1492835E-05  (-0.5079165E-05)
 number of electron     312.0020645 magnetization 
 augmentation part       51.5877709 magnetization 

 Broyden mixing:
  rms(total) = 0.10153E-02    rms(broyden)= 0.10149E-02
  rms(prec ) = 0.11396E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3907
  2.0655  1.0533  1.0533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.67728926
  -Hartree energ DENC   =    -10131.88084174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34730148
  PAW double counting   =     28144.64667441   -28905.77609780
  entropy T*S    EENTRO =         0.01727146
  eigenvalues    EBANDS =     -2544.68764737
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62143035 eV

  energy without entropy =     -482.63870181  energy(sigma->0) =     -482.62718751


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.71: real time    5.71
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.75: real time    5.76

 eigenvalue-minimisations  :  4848
 total energy-change (2. order) : 0.1760141E-06  (-0.5583367E-06)
 number of electron     312.0020645 magnetization 
 augmentation part       51.5877709 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.67728926
  -Hartree energ DENC   =    -10131.87676557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34717189
  PAW double counting   =     28144.38886579   -28905.51975332
  entropy T*S    EENTRO =         0.01727038
  eigenvalues    EBANDS =     -2544.69012857
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62143018 eV

  energy without entropy =     -482.63870056  energy(sigma->0) =     -482.62718697


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8722
   2-  1s   -505.8696
   3-  1s   -505.8694
   4-  1s   -505.8690
   5-  1s   -506.0273
   6-  1s   -506.0269
   7-  1s   -506.0275
   8-  1s   -506.0270
   9-  1s   -506.0270
  10-  1s   -506.0326
  11-  1s   -506.0318
  12-  1s   -506.0318
  13-  1s   -506.1285
  14-  1s   -506.1473
  15-  1s   -506.1490
  16-  1s   -506.1471
  17-  1s   -505.9770
  18-  1s   -505.9767
  19-  1s   -505.9730
  20-  1s   -505.9730
  21-  1s   -505.9180
  22-  1s   -505.9215
  23-  1s   -505.9158
  24-  1s   -505.9145
  25-  1s   -267.2583
  26-  1s   -267.2575
  27-  1s   -267.2575
  28-  1s   -267.2572
  29-  1s   -267.3601
  30-  1s   -267.3744
  31-  1s   -267.3745
  32-  1s   -267.3741
  33-  1s   -267.2770
  34-  1s   -267.2792
  35-  1s   -267.2744
  36-  1s   -267.2738
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3143
  70-  1s   -378.3148
  71-  1s   -378.3148
  72-  1s   -378.3118
  73-  1s   -376.6140
  74-  1s   -376.6144
  75-  1s   -376.6143
  76-  1s   -376.6093
  77-  1s  -9518.5520  2s  -1151.9954  2p   -997.6458  3s   -123.5790  3p    -77.7763
     
  78-  1s  -9518.5445  2s  -1151.9886  2p   -997.6388  3s   -123.5728  3p    -77.7702
     
  79-  1s  -9518.5394  2s  -1151.9834  2p   -997.6337  3s   -123.5679  3p    -77.7653
     
  80-  1s  -9518.5429  2s  -1151.9870  2p   -997.6372  3s   -123.5713  3p    -77.7686
     

 E-fermi :  -0.6833     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0730      2.00000
      2     -22.0299      2.00000
      3     -21.9491      2.00000
      4     -21.9409      2.00000
      5     -21.8709      2.00000
      6     -21.8681      2.00000
      7     -21.8361      2.00000
      8     -21.8241      2.00000
      9     -21.8092      2.00000
     10     -21.7907      2.00000
     11     -21.7850      2.00000
     12     -21.7680      2.00000
     13     -20.0413      2.00000
     14     -20.0342      2.00000
     15     -20.0315      2.00000
     16     -20.0300      2.00000
     17     -19.8455      2.00000
     18     -19.7949      2.00000
     19     -19.6584      2.00000
     20     -19.6541      2.00000
     21     -19.5999      2.00000
     22     -19.5815      2.00000
     23     -19.5571      2.00000
     24     -19.5434      2.00000
     25     -19.5189      2.00000
     26     -19.4691      2.00000
     27     -19.4678      2.00000
     28     -19.4654      2.00000
     29     -14.4691      2.00000
     30     -14.4678      2.00000
     31     -14.4614      2.00000
     32     -14.4598      2.00000
     33      -9.9370      2.00000
     34      -9.8827      2.00000
     35      -9.8637      2.00000
     36      -9.8052      2.00000
     37      -9.7417      2.00000
     38      -9.6712      2.00000
     39      -9.5965      2.00000
     40      -9.5911      2.00000
     41      -9.2701      2.00000
     42      -9.1519      2.00000
     43      -9.1295      2.00000
     44      -9.0395      2.00000
     45      -8.5983      2.00000
     46      -8.5963      2.00000
     47      -8.5915      2.00000
     48      -8.5703      2.00000
     49      -8.5232      2.00000
     50      -8.5210      2.00000
     51      -8.2610      2.00000
     52      -8.2449      2.00000
     53      -8.2312      2.00000
     54      -8.2233      2.00000
     55      -7.8155      2.00000
     56      -7.6456      2.00000
     57      -7.6277      2.00000
     58      -7.6089      2.00000
     59      -7.5385      2.00000
     60      -7.4428      2.00000
     61      -7.4300      2.00000
     62      -7.4197      2.00000
     63      -7.3528      2.00000
     64      -7.3366      2.00000
     65      -7.1525      2.00000
     66      -7.1365      2.00000
     67      -7.1291      2.00000
     68      -7.0485      2.00000
     69      -6.8050      2.00000
     70      -6.7695      2.00000
     71      -6.7388      2.00000
     72      -6.7287      2.00000
     73      -6.6520      2.00000
     74      -6.5499      2.00000
     75      -6.4864      2.00000
     76      -6.3981      2.00000
     77      -6.2661      2.00000
     78      -6.2076      2.00000
     79      -6.1108      2.00000
     80      -6.0835      2.00000
     81      -6.0544      2.00000
     82      -5.9085      2.00000
     83      -5.7576      2.00000
     84      -5.7157      2.00000
     85      -5.6814      2.00000
     86      -5.5984      2.00000
     87      -5.5770      2.00000
     88      -5.5573      2.00000
     89      -5.4961      2.00000
     90      -5.4487      2.00000
     91      -5.4183      2.00000
     92      -5.4031      2.00000
     93      -5.3018      2.00000
     94      -5.2330      2.00000
     95      -5.1433      2.00000
     96      -5.0657      2.00000
     97      -4.9870      2.00000
     98      -4.9596      2.00000
     99      -4.8251      2.00000
    100      -4.7705      2.00000
    101      -4.7554      2.00000
    102      -4.6340      2.00000
    103      -4.5861      2.00000
    104      -4.5700      2.00000
    105      -4.5192      2.00000
    106      -4.4829      2.00000
    107      -4.4405      2.00000
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    110      -4.2441      2.00000
    111      -4.2049      2.00000
    112      -4.1363      2.00000
    113      -4.1000      2.00000
    114      -3.8972      2.00000
    115      -3.7735      2.00000
    116      -3.7688      2.00000
    117      -3.7475      2.00000
    118      -3.3497      2.00000
    119      -2.9817      2.00000
    120      -2.8440      2.00000
    121      -2.8103      2.00000
    122      -2.7216      2.00000
    123      -2.6724      2.00000
    124      -2.6622      2.00000
    125      -2.5897      2.00000
    126      -2.5054      2.00000
    127      -2.4758      2.00000
    128      -2.4430      2.00000
    129      -2.3611      2.00000
    130      -2.3137      2.00000
    131      -2.2919      2.00000
    132      -2.2898      2.00000
    133      -2.2031      2.00000
    134      -2.1687      2.00000
    135      -2.1079      2.00000
    136      -2.0880      2.00000
    137      -2.0766      2.00000
    138      -2.0565      2.00000
    139      -1.8705      2.00000
    140      -1.8648      2.00000
    141      -1.8271      2.00000
    142      -1.6535      2.00000
    143      -1.6418      2.00000
    144      -1.6311      2.00000
    145      -1.3525      2.00000
    146      -1.3079      2.00000
    147      -1.3060      2.00000
    148      -1.2437      2.00000
    149      -1.2413      2.00000
    150      -1.2141      2.00000
    151      -1.1652      2.00000
    152      -1.0575      2.00000
    153      -1.0271      2.00001
    154      -0.8164      2.06791
    155      -0.7469      1.87088
    156      -0.6970      1.22941
    157       3.5945      0.00000
    158       3.6326      0.00000
    159       3.6917      0.00000
    160       3.7638      0.00000
    161       3.7824      0.00000
    162       3.8889      0.00000
    163       4.0273      0.00000
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    167       4.2119      0.00000
    168       4.3918      0.00000
    169       4.6186      0.00000
    170       5.1036      0.00000
    171       5.7017      0.00000
    172       5.8614      0.00000
    173       6.0741      0.00000
    174       6.1379      0.00000
    175       6.3192      0.00000
    176       6.3976      0.00000
    177       6.5796      0.00000
    178       6.5952      0.00000
    179       6.7139      0.00000
    180       6.7671      0.00000
    181       6.8684      0.00000
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    183       7.1312      0.00000
    184       7.4112      0.00000
    185       7.4687      0.00000
    186       7.6088      0.00000
    187       7.7294      0.00000
    188       7.7432      0.00000
    189       7.8679      0.00000
    190       7.9216      0.00000
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    192       8.2309      0.00000
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    194       8.2653      0.00000
    195       8.3182      0.00000
    196       8.4374      0.00000
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    198       8.7085      0.00000
    199       8.7358      0.00000
    200       8.7644      0.00000
    201       8.9241      0.00000
    202       9.0875      0.00000
    203       9.2608      0.00000
    204       9.2769      0.00000
    205       9.2796      0.00000
    206       9.3801      0.00000
    207       9.4436      0.00000
    208       9.5952      0.00000
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    210       9.7474      0.00000
    211       9.7587      0.00000
    212       9.9050      0.00000
    213       9.9976      0.00000
    214      10.1731      0.00000
    215      10.1800      0.00000
    216      10.1920      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0471      2.00000
      2     -22.0092      2.00000
      3     -21.9864      2.00000
      4     -21.9638      2.00000
      5     -21.8588      2.00000
      6     -21.8543      2.00000
      7     -21.8374      2.00000
      8     -21.8309      2.00000
      9     -21.8077      2.00000
     10     -21.8001      2.00000
     11     -21.7822      2.00000
     12     -21.7722      2.00000
     13     -20.0385      2.00000
     14     -20.0340      2.00000
     15     -20.0330      2.00000
     16     -20.0307      2.00000
     17     -19.8036      2.00000
     18     -19.7601      2.00000
     19     -19.7129      2.00000
     20     -19.6907      2.00000
     21     -19.5789      2.00000
     22     -19.5612      2.00000
     23     -19.5508      2.00000
     24     -19.5427      2.00000
     25     -19.5158      2.00000
     26     -19.4893      2.00000
     27     -19.4741      2.00000
     28     -19.4721      2.00000
     29     -14.4672      2.00000
     30     -14.4659      2.00000
     31     -14.4632      2.00000
     32     -14.4613      2.00000
     33      -9.9208      2.00000
     34      -9.8909      2.00000
     35      -9.8382      2.00000
     36      -9.8097      2.00000
     37      -9.7192      2.00000
     38      -9.6569      2.00000
     39      -9.6425      2.00000
     40      -9.6177      2.00000
     41      -9.2392      2.00000
     42      -9.1810      2.00000
     43      -9.0569      2.00000
     44      -9.0246      2.00000
     45      -8.6121      2.00000
     46      -8.6026      2.00000
     47      -8.5878      2.00000
     48      -8.5777      2.00000
     49      -8.4765      2.00000
     50      -8.4172      2.00000
     51      -8.2995      2.00000
     52      -8.2573      2.00000
     53      -8.2422      2.00000
     54      -8.1905      2.00000
     55      -8.1110      2.00000
     56      -7.9648      2.00000
     57      -7.5919      2.00000
     58      -7.5275      2.00000
     59      -7.4521      2.00000
     60      -7.4190      2.00000
     61      -7.4185      2.00000
     62      -7.3917      2.00000
     63      -7.3868      2.00000
     64      -7.3552      2.00000
     65      -7.1428      2.00000
     66      -7.1295      2.00000
     67      -7.0796      2.00000
     68      -7.0572      2.00000
     69      -6.7841      2.00000
     70      -6.7304      2.00000
     71      -6.6833      2.00000
     72      -6.6356      2.00000
     73      -6.5882      2.00000
     74      -6.5632      2.00000
     75      -6.4228      2.00000
     76      -6.3953      2.00000
     77      -6.3066      2.00000
     78      -6.2470      2.00000
     79      -6.2131      2.00000
     80      -6.1387      2.00000
     81      -5.9836      2.00000
     82      -5.8498      2.00000
     83      -5.8434      2.00000
     84      -5.7270      2.00000
     85      -5.6899      2.00000
     86      -5.6167      2.00000
     87      -5.5832      2.00000
     88      -5.5579      2.00000
     89      -5.5087      2.00000
     90      -5.4918      2.00000
     91      -5.4295      2.00000
     92      -5.4173      2.00000
     93      -5.1951      2.00000
     94      -5.1611      2.00000
     95      -5.1486      2.00000
     96      -5.0744      2.00000
     97      -4.8657      2.00000
     98      -4.8115      2.00000
     99      -4.7863      2.00000
    100      -4.6907      2.00000
    101      -4.6803      2.00000
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    103      -4.6248      2.00000
    104      -4.5698      2.00000
    105      -4.5657      2.00000
    106      -4.5125      2.00000
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    109      -4.2518      2.00000
    110      -4.2296      2.00000
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    113      -4.1045      2.00000
    114      -4.0458      2.00000
    115      -4.0250      2.00000
    116      -3.9793      2.00000
    117      -3.6304      2.00000
    118      -3.2886      2.00000
    119      -3.2711      2.00000
    120      -3.1064      2.00000
    121      -2.6443      2.00000
    122      -2.6425      2.00000
    123      -2.5925      2.00000
    124      -2.5388      2.00000
    125      -2.4783      2.00000
    126      -2.4320      2.00000
    127      -2.3992      2.00000
    128      -2.3957      2.00000
    129      -2.3100      2.00000
    130      -2.2708      2.00000
    131      -2.2419      2.00000
    132      -2.2010      2.00000
    133      -2.1939      2.00000
    134      -2.1644      2.00000
    135      -2.1449      2.00000
    136      -2.1195      2.00000
    137      -2.0777      2.00000
    138      -2.0138      2.00000
    139      -1.9759      2.00000
    140      -1.8603      2.00000
    141      -1.8552      2.00000
    142      -1.7262      2.00000
    143      -1.6663      2.00000
    144      -1.6593      2.00000
    145      -1.3647      2.00000
    146      -1.2951      2.00000
    147      -1.2856      2.00000
    148      -1.2708      2.00000
    149      -1.1895      2.00000
    150      -1.1796      2.00000
    151      -1.0915      2.00000
    152      -1.0415      2.00001
    153      -0.9922      2.00011
    154      -0.9053      2.00738
    155      -0.8509      2.03918
    156      -0.8213      2.06495
    157       3.6035      0.00000
    158       3.6738      0.00000
    159       3.7500      0.00000
    160       3.8172      0.00000
    161       3.8479      0.00000
    162       3.8721      0.00000
    163       3.9529      0.00000
    164       3.9891      0.00000
    165       4.0911      0.00000
    166       4.1526      0.00000
    167       4.2191      0.00000
    168       4.3333      0.00000
    169       4.8226      0.00000
    170       5.2863      0.00000
    171       5.2944      0.00000
    172       5.6494      0.00000
    173       6.0298      0.00000
    174       6.0923      0.00000
    175       6.2627      0.00000
    176       6.3016      0.00000
    177       6.5859      0.00000
    178       6.6022      0.00000
    179       6.7453      0.00000
    180       6.8532      0.00000
    181       6.9321      0.00000
    182       7.0509      0.00000
    183       7.1397      0.00000
    184       7.2959      0.00000
    185       7.4428      0.00000
    186       7.5844      0.00000
    187       7.6264      0.00000
    188       7.8725      0.00000
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    190       7.9955      0.00000
    191       8.1631      0.00000
    192       8.1975      0.00000
    193       8.3444      0.00000
    194       8.4215      0.00000
    195       8.4656      0.00000
    196       8.5280      0.00000
    197       8.6289      0.00000
    198       8.7015      0.00000
    199       8.7908      0.00000
    200       8.9032      0.00000
    201       9.0022      0.00000
    202       9.1234      0.00000
    203       9.1628      0.00000
    204       9.2252      0.00000
    205       9.2467      0.00000
    206       9.2973      0.00000
    207       9.3237      0.00000
    208       9.5391      0.00000
    209       9.6533      0.00000
    210       9.7180      0.00000
    211       9.9649      0.00000
    212      10.0207      0.00000
    213      10.0677      0.00000
    214      10.0990      0.00000
    215      10.1426      0.00000
    216      10.1590      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0158      2.00000
      3     -21.9406      2.00000
      4     -21.9321      2.00000
      5     -21.9009      2.00000
      6     -21.8950      2.00000
      7     -21.8310      2.00000
      8     -21.8244      2.00000
      9     -21.8073      2.00000
     10     -21.7999      2.00000
     11     -21.7894      2.00000
     12     -21.7747      2.00000
     13     -20.0363      2.00000
     14     -20.0326      2.00000
     15     -20.0319      2.00000
     16     -20.0302      2.00000
     17     -19.8129      2.00000
     18     -19.7780      2.00000
     19     -19.6553      2.00000
     20     -19.6461      2.00000
     21     -19.6380      2.00000
     22     -19.6335      2.00000
     23     -19.5356      2.00000
     24     -19.5316      2.00000
     25     -19.4992      2.00000
     26     -19.4786      2.00000
     27     -19.4736      2.00000
     28     -19.4716      2.00000
     29     -14.4670      2.00000
     30     -14.4661      2.00000
     31     -14.4630      2.00000
     32     -14.4613      2.00000
     33      -9.8449      2.00000
     34      -9.7946      2.00000
     35      -9.7740      2.00000
     36      -9.7045      2.00000
     37      -9.6744      2.00000
     38      -9.6383      2.00000
     39      -9.5738      2.00000
     40      -9.5258      2.00000
     41      -9.4224      2.00000
     42      -9.2923      2.00000
     43      -9.2447      2.00000
     44      -9.2038      2.00000
     45      -8.7069      2.00000
     46      -8.6964      2.00000
     47      -8.5779      2.00000
     48      -8.5742      2.00000
     49      -8.4446      2.00000
     50      -8.4282      2.00000
     51      -8.2627      2.00000
     52      -8.2573      2.00000
     53      -8.2118      2.00000
     54      -8.1835      2.00000
     55      -8.0542      2.00000
     56      -7.9385      2.00000
     57      -7.5537      2.00000
     58      -7.5181      2.00000
     59      -7.4888      2.00000
     60      -7.4619      2.00000
     61      -7.4233      2.00000
     62      -7.3799      2.00000
     63      -7.3592      2.00000
     64      -7.3429      2.00000
     65      -7.1019      2.00000
     66      -7.0994      2.00000
     67      -7.0724      2.00000
     68      -7.0377      2.00000
     69      -6.7316      2.00000
     70      -6.6750      2.00000
     71      -6.6690      2.00000
     72      -6.6223      2.00000
     73      -6.5937      2.00000
     74      -6.5841      2.00000
     75      -6.4896      2.00000
     76      -6.4874      2.00000
     77      -6.3056      2.00000
     78      -6.3002      2.00000
     79      -6.2252      2.00000
     80      -6.2188      2.00000
     81      -6.0026      2.00000
     82      -5.9207      2.00000
     83      -5.7782      2.00000
     84      -5.7515      2.00000
     85      -5.6543      2.00000
     86      -5.5947      2.00000
     87      -5.5804      2.00000
     88      -5.5484      2.00000
     89      -5.5122      2.00000
     90      -5.4608      2.00000
     91      -5.4119      2.00000
     92      -5.3734      2.00000
     93      -5.2125      2.00000
     94      -5.1963      2.00000
     95      -5.0996      2.00000
     96      -5.0971      2.00000
     97      -4.8528      2.00000
     98      -4.8306      2.00000
     99      -4.7718      2.00000
    100      -4.7237      2.00000
    101      -4.6770      2.00000
    102      -4.6634      2.00000
    103      -4.6135      2.00000
    104      -4.5617      2.00000
    105      -4.5491      2.00000
    106      -4.5134      2.00000
    107      -4.4864      2.00000
    108      -4.4499      2.00000
    109      -4.2623      2.00000
    110      -4.2421      2.00000
    111      -4.2082      2.00000
    112      -4.2027      2.00000
    113      -4.1612      2.00000
    114      -4.0617      2.00000
    115      -4.0593      2.00000
    116      -4.0028      2.00000
    117      -3.4908      2.00000
    118      -3.2123      2.00000
    119      -3.0640      2.00000
    120      -2.9921      2.00000
    121      -2.6179      2.00000
    122      -2.6123      2.00000
    123      -2.5425      2.00000
    124      -2.5339      2.00000
    125      -2.4471      2.00000
    126      -2.4231      2.00000
    127      -2.4089      2.00000
    128      -2.3030      2.00000
    129      -2.3020      2.00000
    130      -2.2639      2.00000
    131      -2.2499      2.00000
    132      -2.1941      2.00000
    133      -2.1844      2.00000
    134      -2.1646      2.00000
    135      -2.1176      2.00000
    136      -2.1054      2.00000
    137      -2.0178      2.00000
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    139      -1.9468      2.00000
    140      -1.9213      2.00000
    141      -1.8358      2.00000
    142      -1.8179      2.00000
    143      -1.7750      2.00000
    144      -1.7228      2.00000
    145      -1.4773      2.00000
    146      -1.4479      2.00000
    147      -1.2757      2.00000
    148      -1.2673      2.00000
    149      -1.1794      2.00000
    150      -1.1446      2.00000
    151      -1.0652      2.00000
    152      -1.0290      2.00001
    153      -1.0072      2.00005
    154      -0.8854      2.01492
    155      -0.8631      2.02903
    156      -0.8228      2.06391
    157       3.5501      0.00000
    158       3.5749      0.00000
    159       3.7226      0.00000
    160       3.7602      0.00000
    161       3.8018      0.00000
    162       3.8609      0.00000
    163       3.9248      0.00000
    164       3.9594      0.00000
    165       4.1969      0.00000
    166       4.2089      0.00000
    167       4.2900      0.00000
    168       4.3675      0.00000
    169       4.9100      0.00000
    170       5.3484      0.00000
    171       5.5828      0.00000
    172       5.7688      0.00000
    173       6.0284      0.00000
    174       6.1436      0.00000
    175       6.1565      0.00000
    176       6.3173      0.00000
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    178       6.4101      0.00000
    179       6.5732      0.00000
    180       6.7102      0.00000
    181       6.9496      0.00000
    182       6.9758      0.00000
    183       7.1235      0.00000
    184       7.1963      0.00000
    185       7.6625      0.00000
    186       7.6807      0.00000
    187       7.8110      0.00000
    188       7.9208      0.00000
    189       7.9333      0.00000
    190       8.0565      0.00000
    191       8.0915      0.00000
    192       8.1275      0.00000
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    194       8.2397      0.00000
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    198       8.6671      0.00000
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    200       8.8965      0.00000
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    203       9.1817      0.00000
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    207       9.5549      0.00000
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    211       9.8844      0.00000
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    213       9.9903      0.00000
    214      10.0897      0.00000
    215      10.1239      0.00000
    216      10.2166      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0224      2.00000
      2     -21.9972      2.00000
      3     -21.9709      2.00000
      4     -21.9550      2.00000
      5     -21.8791      2.00000
      6     -21.8782      2.00000
      7     -21.8434      2.00000
      8     -21.8362      2.00000
      9     -21.8127      2.00000
     10     -21.8020      2.00000
     11     -21.7856      2.00000
     12     -21.7768      2.00000
     13     -20.0352      2.00000
     14     -20.0328      2.00000
     15     -20.0320      2.00000
     16     -20.0303      2.00000
     17     -19.7780      2.00000
     18     -19.7494      2.00000
     19     -19.6998      2.00000
     20     -19.6828      2.00000
     21     -19.6032      2.00000
     22     -19.6018      2.00000
     23     -19.5483      2.00000
     24     -19.5453      2.00000
     25     -19.5068      2.00000
     26     -19.5013      2.00000
     27     -19.4698      2.00000
     28     -19.4640      2.00000
     29     -14.4660      2.00000
     30     -14.4652      2.00000
     31     -14.4638      2.00000
     32     -14.4619      2.00000
     33      -9.8350      2.00000
     34      -9.8055      2.00000
     35      -9.7559      2.00000
     36      -9.7138      2.00000
     37      -9.6382      2.00000
     38      -9.6266      2.00000
     39      -9.5854      2.00000
     40      -9.5587      2.00000
     41      -9.3851      2.00000
     42      -9.2989      2.00000
     43      -9.2662      2.00000
     44      -9.2197      2.00000
     45      -8.7174      2.00000
     46      -8.7060      2.00000
     47      -8.5839      2.00000
     48      -8.5759      2.00000
     49      -8.4105      2.00000
     50      -8.3592      2.00000
     51      -8.3021      2.00000
     52      -8.2754      2.00000
     53      -8.2108      2.00000
     54      -8.1350      2.00000
     55      -8.1130      2.00000
     56      -7.9871      2.00000
     57      -7.5388      2.00000
     58      -7.5194      2.00000
     59      -7.4929      2.00000
     60      -7.4698      2.00000
     61      -7.3988      2.00000
     62      -7.3764      2.00000
     63      -7.3638      2.00000
     64      -7.3449      2.00000
     65      -7.0980      2.00000
     66      -7.0908      2.00000
     67      -7.0751      2.00000
     68      -7.0473      2.00000
     69      -6.7519      2.00000
     70      -6.6894      2.00000
     71      -6.6748      2.00000
     72      -6.6448      2.00000
     73      -6.5744      2.00000
     74      -6.5547      2.00000
     75      -6.4766      2.00000
     76      -6.4301      2.00000
     77      -6.3231      2.00000
     78      -6.3094      2.00000
     79      -6.2454      2.00000
     80      -6.2017      2.00000
     81      -5.9891      2.00000
     82      -5.9269      2.00000
     83      -5.8116      2.00000
     84      -5.7785      2.00000
     85      -5.6410      2.00000
     86      -5.6088      2.00000
     87      -5.5762      2.00000
     88      -5.5417      2.00000
     89      -5.5038      2.00000
     90      -5.4853      2.00000
     91      -5.4173      2.00000
     92      -5.3657      2.00000
     93      -5.2230      2.00000
     94      -5.1644      2.00000
     95      -5.1188      2.00000
     96      -5.1047      2.00000
     97      -4.8885      2.00000
     98      -4.8305      2.00000
     99      -4.7758      2.00000
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    110      -4.2488      2.00000
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    113      -4.1165      2.00000
    114      -4.0419      2.00000
    115      -4.0120      2.00000
    116      -3.8832      2.00000
    117      -3.3342      2.00000
    118      -3.1307      2.00000
    119      -2.9367      2.00000
    120      -2.8816      2.00000
    121      -2.8033      2.00000
    122      -2.7623      2.00000
    123      -2.6208      2.00000
    124      -2.5354      2.00000
    125      -2.4780      2.00000
    126      -2.4233      2.00000
    127      -2.3656      2.00000
    128      -2.3344      2.00000
    129      -2.2977      2.00000
    130      -2.2737      2.00000
    131      -2.2439      2.00000
    132      -2.2127      2.00000
    133      -2.1747      2.00000
    134      -2.1135      2.00000
    135      -2.0788      2.00000
    136      -2.0487      2.00000
    137      -2.0130      2.00000
    138      -1.9915      2.00000
    139      -1.9613      2.00000
    140      -1.9277      2.00000
    141      -1.8620      2.00000
    142      -1.8009      2.00000
    143      -1.7550      2.00000
    144      -1.7403      2.00000
    145      -1.4834      2.00000
    146      -1.4488      2.00000
    147      -1.3489      2.00000
    148      -1.2882      2.00000
    149      -1.2341      2.00000
    150      -1.1693      2.00000
    151      -1.1348      2.00000
    152      -1.1052      2.00000
    153      -0.9557      2.00080
    154      -0.8914      2.01218
    155      -0.8309      2.05738
    156      -0.7739      2.02488
    157       3.5965      0.00000
    158       3.6435      0.00000
    159       3.7017      0.00000
    160       3.7630      0.00000
    161       3.8261      0.00000
    162       3.8788      0.00000
    163       3.9049      0.00000
    164       3.9477      0.00000
    165       4.1317      0.00000
    166       4.2147      0.00000
    167       4.2623      0.00000
    168       4.3307      0.00000
    169       5.0672      0.00000
    170       5.4350      0.00000
    171       5.5022      0.00000
    172       5.7121      0.00000
    173       5.8478      0.00000
    174       5.9906      0.00000
    175       6.0469      0.00000
    176       6.1656      0.00000
    177       6.3447      0.00000
    178       6.3957      0.00000
    179       6.4612      0.00000
    180       6.6035      0.00000
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    182       7.1058      0.00000
    183       7.2679      0.00000
    184       7.3400      0.00000
    185       7.6645      0.00000
    186       7.7634      0.00000
    187       7.8526      0.00000
    188       7.9510      0.00000
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    192       8.2208      0.00000
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    194       8.3695      0.00000
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    197       8.6129      0.00000
    198       8.6647      0.00000
    199       8.8264      0.00000
    200       8.9440      0.00000
    201       9.0512      0.00000
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    203       9.1692      0.00000
    204       9.2759      0.00000
    205       9.3040      0.00000
    206       9.4143      0.00000
    207       9.5100      0.00000
    208       9.5715      0.00000
    209       9.6615      0.00000
    210       9.7464      0.00000
    211       9.8149      0.00000
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    213       9.9858      0.00000
    214      10.0333      0.00000
    215      10.1078      0.00000
    216      10.1511      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0471      2.00000
      2     -22.0092      2.00000
      3     -21.9864      2.00000
      4     -21.9638      2.00000
      5     -21.8583      2.00000
      6     -21.8549      2.00000
      7     -21.8378      2.00000
      8     -21.8303      2.00000
      9     -21.8078      2.00000
     10     -21.8003      2.00000
     11     -21.7822      2.00000
     12     -21.7722      2.00000
     13     -20.0384      2.00000
     14     -20.0340      2.00000
     15     -20.0331      2.00000
     16     -20.0307      2.00000
     17     -19.8036      2.00000
     18     -19.7601      2.00000
     19     -19.7128      2.00000
     20     -19.6908      2.00000
     21     -19.5789      2.00000
     22     -19.5613      2.00000
     23     -19.5509      2.00000
     24     -19.5427      2.00000
     25     -19.5159      2.00000
     26     -19.4893      2.00000
     27     -19.4741      2.00000
     28     -19.4721      2.00000
     29     -14.4672      2.00000
     30     -14.4659      2.00000
     31     -14.4632      2.00000
     32     -14.4613      2.00000
     33      -9.9209      2.00000
     34      -9.8909      2.00000
     35      -9.8383      2.00000
     36      -9.8096      2.00000
     37      -9.7192      2.00000
     38      -9.6568      2.00000
     39      -9.6423      2.00000
     40      -9.6179      2.00000
     41      -9.2391      2.00000
     42      -9.1813      2.00000
     43      -9.0566      2.00000
     44      -9.0248      2.00000
     45      -8.6120      2.00000
     46      -8.6027      2.00000
     47      -8.5880      2.00000
     48      -8.5777      2.00000
     49      -8.4775      2.00000
     50      -8.4156      2.00000
     51      -8.2985      2.00000
     52      -8.2582      2.00000
     53      -8.2429      2.00000
     54      -8.1905      2.00000
     55      -8.1111      2.00000
     56      -7.9647      2.00000
     57      -7.5919      2.00000
     58      -7.5276      2.00000
     59      -7.4520      2.00000
     60      -7.4191      2.00000
     61      -7.4183      2.00000
     62      -7.3916      2.00000
     63      -7.3872      2.00000
     64      -7.3553      2.00000
     65      -7.1425      2.00000
     66      -7.1296      2.00000
     67      -7.0798      2.00000
     68      -7.0570      2.00000
     69      -6.7841      2.00000
     70      -6.7300      2.00000
     71      -6.6840      2.00000
     72      -6.6348      2.00000
     73      -6.5891      2.00000
     74      -6.5630      2.00000
     75      -6.4225      2.00000
     76      -6.3953      2.00000
     77      -6.3064      2.00000
     78      -6.2470      2.00000
     79      -6.2130      2.00000
     80      -6.1392      2.00000
     81      -5.9835      2.00000
     82      -5.8494      2.00000
     83      -5.8429      2.00000
     84      -5.7282      2.00000
     85      -5.6904      2.00000
     86      -5.6153      2.00000
     87      -5.5831      2.00000
     88      -5.5580      2.00000
     89      -5.5090      2.00000
     90      -5.4919      2.00000
     91      -5.4290      2.00000
     92      -5.4177      2.00000
     93      -5.1952      2.00000
     94      -5.1610      2.00000
     95      -5.1485      2.00000
     96      -5.0746      2.00000
     97      -4.8655      2.00000
     98      -4.8118      2.00000
     99      -4.7863      2.00000
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    103      -4.6248      2.00000
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    107      -4.4957      2.00000
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    116      -3.9794      2.00000
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    125      -2.4769      2.00000
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    150      -1.1801      2.00000
    151      -1.0917      2.00000
    152      -1.0406      2.00001
    153      -0.9927      2.00011
    154      -0.9058      2.00723
    155      -0.8506      2.03949
    156      -0.8213      2.06496
    157       3.6033      0.00000
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    159       3.7513      0.00000
    160       3.8159      0.00000
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    185       7.4431      0.00000
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    188       7.8734      0.00000
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    190       7.9952      0.00000
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    192       8.1974      0.00000
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    194       8.4217      0.00000
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    200       8.9033      0.00000
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    203       9.1630      0.00000
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    206       9.2986      0.00000
    207       9.3240      0.00000
    208       9.5388      0.00000
    209       9.6524      0.00000
    210       9.7181      0.00000
    211       9.9634      0.00000
    212      10.0215      0.00000
    213      10.0675      0.00000
    214      10.0994      0.00000
    215      10.1425      0.00000
    216      10.1589      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0214      2.00000
      2     -21.9990      2.00000
      3     -21.9693      2.00000
      4     -21.9565      2.00000
      5     -21.8791      2.00000
      6     -21.8766      2.00000
      7     -21.8447      2.00000
      8     -21.8356      2.00000
      9     -21.8131      2.00000
     10     -21.8018      2.00000
     11     -21.7864      2.00000
     12     -21.7760      2.00000
     13     -20.0351      2.00000
     14     -20.0330      2.00000
     15     -20.0320      2.00000
     16     -20.0302      2.00000
     17     -19.7782      2.00000
     18     -19.7491      2.00000
     19     -19.6999      2.00000
     20     -19.6825      2.00000
     21     -19.6034      2.00000
     22     -19.6017      2.00000
     23     -19.5485      2.00000
     24     -19.5453      2.00000
     25     -19.5066      2.00000
     26     -19.5014      2.00000
     27     -19.4690      2.00000
     28     -19.4648      2.00000
     29     -14.4660      2.00000
     30     -14.4652      2.00000
     31     -14.4638      2.00000
     32     -14.4619      2.00000
     33      -9.8351      2.00000
     34      -9.8057      2.00000
     35      -9.7558      2.00000
     36      -9.7139      2.00000
     37      -9.6375      2.00000
     38      -9.6269      2.00000
     39      -9.5858      2.00000
     40      -9.5586      2.00000
     41      -9.3847      2.00000
     42      -9.2987      2.00000
     43      -9.2661      2.00000
     44      -9.2203      2.00000
     45      -8.7176      2.00000
     46      -8.7057      2.00000
     47      -8.5843      2.00000
     48      -8.5758      2.00000
     49      -8.4107      2.00000
     50      -8.3589      2.00000
     51      -8.3017      2.00000
     52      -8.2749      2.00000
     53      -8.2105      2.00000
     54      -8.1350      2.00000
     55      -8.1133      2.00000
     56      -7.9872      2.00000
     57      -7.5389      2.00000
     58      -7.5193      2.00000
     59      -7.4929      2.00000
     60      -7.4702      2.00000
     61      -7.3991      2.00000
     62      -7.3760      2.00000
     63      -7.3634      2.00000
     64      -7.3453      2.00000
     65      -7.0980      2.00000
     66      -7.0901      2.00000
     67      -7.0758      2.00000
     68      -7.0472      2.00000
     69      -6.7530      2.00000
     70      -6.6884      2.00000
     71      -6.6774      2.00000
     72      -6.6442      2.00000
     73      -6.5733      2.00000
     74      -6.5554      2.00000
     75      -6.4761      2.00000
     76      -6.4298      2.00000
     77      -6.3217      2.00000
     78      -6.3096      2.00000
     79      -6.2450      2.00000
     80      -6.2024      2.00000
     81      -5.9891      2.00000
     82      -5.9272      2.00000
     83      -5.8110      2.00000
     84      -5.7792      2.00000
     85      -5.6421      2.00000
     86      -5.6091      2.00000
     87      -5.5754      2.00000
     88      -5.5406      2.00000
     89      -5.5045      2.00000
     90      -5.4852      2.00000
     91      -5.4168      2.00000
     92      -5.3661      2.00000
     93      -5.2236      2.00000
     94      -5.1640      2.00000
     95      -5.1191      2.00000
     96      -5.1045      2.00000
     97      -4.8884      2.00000
     98      -4.8310      2.00000
     99      -4.7768      2.00000
    100      -4.7379      2.00000
    101      -4.6979      2.00000
    102      -4.6705      2.00000
    103      -4.6257      2.00000
    104      -4.6146      2.00000
    105      -4.5841      2.00000
    106      -4.5149      2.00000
    107      -4.4634      2.00000
    108      -4.4266      2.00000
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    110      -4.2495      2.00000
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    114      -4.0418      2.00000
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    116      -3.8826      2.00000
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    123      -2.6226      2.00000
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    125      -2.4783      2.00000
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    133      -2.1743      2.00000
    134      -2.1134      2.00000
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    138      -1.9910      2.00000
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    140      -1.9288      2.00000
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    156      -0.7754      2.02971
    157       3.5971      0.00000
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    205       9.3043      0.00000
    206       9.4121      0.00000
    207       9.5095      0.00000
    208       9.5720      0.00000
    209       9.6627      0.00000
    210       9.7462      0.00000
    211       9.8144      0.00000
    212       9.9008      0.00000
    213       9.9853      0.00000
    214      10.0335      0.00000
    215      10.1088      0.00000
    216      10.1511      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0432      2.00000
      2     -22.0160      2.00000
      3     -21.9406      2.00000
      4     -21.9320      2.00000
      5     -21.9013      2.00000
      6     -21.8947      2.00000
      7     -21.8304      2.00000
      8     -21.8250      2.00000
      9     -21.8077      2.00000
     10     -21.7996      2.00000
     11     -21.7893      2.00000
     12     -21.7746      2.00000
     13     -20.0362      2.00000
     14     -20.0330      2.00000
     15     -20.0318      2.00000
     16     -20.0301      2.00000
     17     -19.8130      2.00000
     18     -19.7780      2.00000
     19     -19.6554      2.00000
     20     -19.6462      2.00000
     21     -19.6382      2.00000
     22     -19.6331      2.00000
     23     -19.5359      2.00000
     24     -19.5310      2.00000
     25     -19.4997      2.00000
     26     -19.4785      2.00000
     27     -19.4736      2.00000
     28     -19.4715      2.00000
     29     -14.4670      2.00000
     30     -14.4660      2.00000
     31     -14.4630      2.00000
     32     -14.4613      2.00000
     33      -9.8451      2.00000
     34      -9.7941      2.00000
     35      -9.7734      2.00000
     36      -9.7060      2.00000
     37      -9.6743      2.00000
     38      -9.6383      2.00000
     39      -9.5731      2.00000
     40      -9.5260      2.00000
     41      -9.4222      2.00000
     42      -9.2923      2.00000
     43      -9.2444      2.00000
     44      -9.2043      2.00000
     45      -8.7065      2.00000
     46      -8.6963      2.00000
     47      -8.5780      2.00000
     48      -8.5748      2.00000
     49      -8.4449      2.00000
     50      -8.4280      2.00000
     51      -8.2639      2.00000
     52      -8.2569      2.00000
     53      -8.2103      2.00000
     54      -8.1840      2.00000
     55      -8.0543      2.00000
     56      -7.9385      2.00000
     57      -7.5537      2.00000
     58      -7.5181      2.00000
     59      -7.4886      2.00000
     60      -7.4623      2.00000
     61      -7.4232      2.00000
     62      -7.3796      2.00000
     63      -7.3596      2.00000
     64      -7.3427      2.00000
     65      -7.1016      2.00000
     66      -7.0995      2.00000
     67      -7.0731      2.00000
     68      -7.0373      2.00000
     69      -6.7312      2.00000
     70      -6.6749      2.00000
     71      -6.6700      2.00000
     72      -6.6223      2.00000
     73      -6.5945      2.00000
     74      -6.5829      2.00000
     75      -6.4896      2.00000
     76      -6.4872      2.00000
     77      -6.3052      2.00000
     78      -6.3011      2.00000
     79      -6.2248      2.00000
     80      -6.2188      2.00000
     81      -6.0023      2.00000
     82      -5.9208      2.00000
     83      -5.7789      2.00000
     84      -5.7512      2.00000
     85      -5.6546      2.00000
     86      -5.5930      2.00000
     87      -5.5819      2.00000
     88      -5.5484      2.00000
     89      -5.5114      2.00000
     90      -5.4610      2.00000
     91      -5.4122      2.00000
     92      -5.3736      2.00000
     93      -5.2122      2.00000
     94      -5.1965      2.00000
     95      -5.0999      2.00000
     96      -5.0969      2.00000
     97      -4.8520      2.00000
     98      -4.8314      2.00000
     99      -4.7714      2.00000
    100      -4.7246      2.00000
    101      -4.6768      2.00000
    102      -4.6638      2.00000
    103      -4.6123      2.00000
    104      -4.5628      2.00000
    105      -4.5488      2.00000
    106      -4.5134      2.00000
    107      -4.4857      2.00000
    108      -4.4499      2.00000
    109      -4.2636      2.00000
    110      -4.2416      2.00000
    111      -4.2072      2.00000
    112      -4.2036      2.00000
    113      -4.1605      2.00000
    114      -4.0614      2.00000
    115      -4.0591      2.00000
    116      -4.0033      2.00000
    117      -3.4908      2.00000
    118      -3.2127      2.00000
    119      -3.0642      2.00000
    120      -2.9916      2.00000
    121      -2.6184      2.00000
    122      -2.6125      2.00000
    123      -2.5429      2.00000
    124      -2.5323      2.00000
    125      -2.4470      2.00000
    126      -2.4233      2.00000
    127      -2.4097      2.00000
    128      -2.3031      2.00000
    129      -2.3016      2.00000
    130      -2.2638      2.00000
    131      -2.2504      2.00000
    132      -2.1944      2.00000
    133      -2.1839      2.00000
    134      -2.1648      2.00000
    135      -2.1173      2.00000
    136      -2.1053      2.00000
    137      -2.0177      2.00000
    138      -2.0171      2.00000
    139      -1.9468      2.00000
    140      -1.9211      2.00000
    141      -1.8359      2.00000
    142      -1.8177      2.00000
    143      -1.7751      2.00000
    144      -1.7228      2.00000
    145      -1.4776      2.00000
    146      -1.4485      2.00000
    147      -1.2749      2.00000
    148      -1.2673      2.00000
    149      -1.1783      2.00000
    150      -1.1456      2.00000
    151      -1.0654      2.00000
    152      -1.0289      2.00001
    153      -1.0068      2.00005
    154      -0.8854      2.01493
    155      -0.8638      2.02849
    156      -0.8224      2.06420
    157       3.5502      0.00000
    158       3.5748      0.00000
    159       3.7216      0.00000
    160       3.7618      0.00000
    161       3.8020      0.00000
    162       3.8605      0.00000
    163       3.9229      0.00000
    164       3.9610      0.00000
    165       4.1983      0.00000
    166       4.2075      0.00000
    167       4.2898      0.00000
    168       4.3677      0.00000
    169       4.9096      0.00000
    170       5.3493      0.00000
    171       5.5825      0.00000
    172       5.7684      0.00000
    173       6.0278      0.00000
    174       6.1432      0.00000
    175       6.1577      0.00000
    176       6.3168      0.00000
    177       6.3368      0.00000
    178       6.4081      0.00000
    179       6.5731      0.00000
    180       6.7106      0.00000
    181       6.9488      0.00000
    182       6.9761      0.00000
    183       7.1239      0.00000
    184       7.1959      0.00000
    185       7.6618      0.00000
    186       7.6810      0.00000
    187       7.8114      0.00000
    188       7.9210      0.00000
    189       7.9337      0.00000
    190       8.0560      0.00000
    191       8.0911      0.00000
    192       8.1275      0.00000
    193       8.2227      0.00000
    194       8.2394      0.00000
    195       8.3943      0.00000
    196       8.5062      0.00000
    197       8.5415      0.00000
    198       8.6684      0.00000
    199       8.8120      0.00000
    200       8.8991      0.00000
    201       8.9016      0.00000
    202       9.0835      0.00000
    203       9.1816      0.00000
    204       9.2053      0.00000
    205       9.2537      0.00000
    206       9.4712      0.00000
    207       9.5538      0.00000
    208       9.6838      0.00000
    209       9.7507      0.00000
    210       9.8046      0.00000
    211       9.8848      0.00000
    212       9.9220      0.00000
    213       9.9900      0.00000
    214      10.0895      0.00000
    215      10.1246      0.00000
    216      10.2165      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0212      2.00000
      2     -21.9994      2.00000
      3     -21.9691      2.00000
      4     -21.9564      2.00000
      5     -21.8793      2.00000
      6     -21.8766      2.00000
      7     -21.8433      2.00000
      8     -21.8369      2.00000
      9     -21.8132      2.00000
     10     -21.8017      2.00000
     11     -21.7862      2.00000
     12     -21.7761      2.00000
     13     -20.0350      2.00000
     14     -20.0332      2.00000
     15     -20.0320      2.00000
     16     -20.0301      2.00000
     17     -19.7783      2.00000
     18     -19.7491      2.00000
     19     -19.7000      2.00000
     20     -19.6825      2.00000
     21     -19.6031      2.00000
     22     -19.6020      2.00000
     23     -19.5481      2.00000
     24     -19.5457      2.00000
     25     -19.5068      2.00000
     26     -19.5012      2.00000
     27     -19.4690      2.00000
     28     -19.4648      2.00000
     29     -14.4660      2.00000
     30     -14.4652      2.00000
     31     -14.4638      2.00000
     32     -14.4618      2.00000
     33      -9.8354      2.00000
     34      -9.8051      2.00000
     35      -9.7547      2.00000
     36      -9.7155      2.00000
     37      -9.6378      2.00000
     38      -9.6269      2.00000
     39      -9.5852      2.00000
     40      -9.5587      2.00000
     41      -9.3848      2.00000
     42      -9.2981      2.00000
     43      -9.2661      2.00000
     44      -9.2208      2.00000
     45      -8.7175      2.00000
     46      -8.7054      2.00000
     47      -8.5844      2.00000
     48      -8.5762      2.00000
     49      -8.4104      2.00000
     50      -8.3597      2.00000
     51      -8.3006      2.00000
     52      -8.2766      2.00000
     53      -8.2090      2.00000
     54      -8.1352      2.00000
     55      -8.1135      2.00000
     56      -7.9872      2.00000
     57      -7.5388      2.00000
     58      -7.5194      2.00000
     59      -7.4931      2.00000
     60      -7.4700      2.00000
     61      -7.3993      2.00000
     62      -7.3757      2.00000
     63      -7.3634      2.00000
     64      -7.3451      2.00000
     65      -7.0977      2.00000
     66      -7.0906      2.00000
     67      -7.0763      2.00000
     68      -7.0467      2.00000
     69      -6.7527      2.00000
     70      -6.6884      2.00000
     71      -6.6781      2.00000
     72      -6.6444      2.00000
     73      -6.5736      2.00000
     74      -6.5539      2.00000
     75      -6.4773      2.00000
     76      -6.4287      2.00000
     77      -6.3228      2.00000
     78      -6.3091      2.00000
     79      -6.2452      2.00000
     80      -6.2023      2.00000
     81      -5.9889      2.00000
     82      -5.9271      2.00000
     83      -5.8112      2.00000
     84      -5.7794      2.00000
     85      -5.6414      2.00000
     86      -5.6107      2.00000
     87      -5.5742      2.00000
     88      -5.5398      2.00000
     89      -5.5039      2.00000
     90      -5.4858      2.00000
     91      -5.4175      2.00000
     92      -5.3660      2.00000
     93      -5.2239      2.00000
     94      -5.1640      2.00000
     95      -5.1192      2.00000
     96      -5.1040      2.00000
     97      -4.8884      2.00000
     98      -4.8302      2.00000
     99      -4.7781      2.00000
    100      -4.7385      2.00000
    101      -4.6973      2.00000
    102      -4.6702      2.00000
    103      -4.6251      2.00000
    104      -4.6141      2.00000
    105      -4.5847      2.00000
    106      -4.5146      2.00000
    107      -4.4634      2.00000
    108      -4.4267      2.00000
    109      -4.2675      2.00000
    110      -4.2503      2.00000
    111      -4.2416      2.00000
    112      -4.2177      2.00000
    113      -4.1149      2.00000
    114      -4.0418      2.00000
    115      -4.0124      2.00000
    116      -3.8827      2.00000
    117      -3.3343      2.00000
    118      -3.1307      2.00000
    119      -2.9352      2.00000
    120      -2.8803      2.00000
    121      -2.8044      2.00000
    122      -2.7635      2.00000
    123      -2.6225      2.00000
    124      -2.5361      2.00000
    125      -2.4782      2.00000
    126      -2.4230      2.00000
    127      -2.3659      2.00000
    128      -2.3340      2.00000
    129      -2.2979      2.00000
    130      -2.2734      2.00000
    131      -2.2437      2.00000
    132      -2.2124      2.00000
    133      -2.1751      2.00000
    134      -2.1130      2.00000
    135      -2.0780      2.00000
    136      -2.0489      2.00000
    137      -2.0139      2.00000
    138      -1.9907      2.00000
    139      -1.9613      2.00000
    140      -1.9301      2.00000
    141      -1.8611      2.00000
    142      -1.8004      2.00000
    143      -1.7556      2.00000
    144      -1.7389      2.00000
    145      -1.4832      2.00000
    146      -1.4494      2.00000
    147      -1.3483      2.00000
    148      -1.2883      2.00000
    149      -1.2337      2.00000
    150      -1.1700      2.00000
    151      -1.1334      2.00000
    152      -1.1059      2.00000
    153      -0.9561      2.00079
    154      -0.8922      2.01186
    155      -0.8287      2.05927
    156      -0.7754      2.02973
    157       3.5972      0.00000
    158       3.6411      0.00000
    159       3.7042      0.00000
    160       3.7625      0.00000
    161       3.8283      0.00000
    162       3.8760      0.00000
    163       3.9047      0.00000
    164       3.9476      0.00000
    165       4.1322      0.00000
    166       4.2151      0.00000
    167       4.2613      0.00000
    168       4.3315      0.00000
    169       5.0671      0.00000
    170       5.4339      0.00000
    171       5.5035      0.00000
    172       5.7122      0.00000
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    174       5.9911      0.00000
    175       6.0468      0.00000
    176       6.1666      0.00000
    177       6.3454      0.00000
    178       6.3959      0.00000
    179       6.4606      0.00000
    180       6.6033      0.00000
    181       7.0556      0.00000
    182       7.1070      0.00000
    183       7.2674      0.00000
    184       7.3405      0.00000
    185       7.6647      0.00000
    186       7.7632      0.00000
    187       7.8532      0.00000
    188       7.9505      0.00000
    189       8.0362      0.00000
    190       8.0691      0.00000
    191       8.1404      0.00000
    192       8.2217      0.00000
    193       8.3412      0.00000
    194       8.3689      0.00000
    195       8.4285      0.00000
    196       8.4790      0.00000
    197       8.6136      0.00000
    198       8.6650      0.00000
    199       8.8263      0.00000
    200       8.9422      0.00000
    201       9.0530      0.00000
    202       9.1148      0.00000
    203       9.1683      0.00000
    204       9.2756      0.00000
    205       9.3039      0.00000
    206       9.4119      0.00000
    207       9.5117      0.00000
    208       9.5722      0.00000
    209       9.6612      0.00000
    210       9.7459      0.00000
    211       9.8140      0.00000
    212       9.8996      0.00000
    213       9.9865      0.00000
    214      10.0333      0.00000
    215      10.1090      0.00000
    216      10.1505      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0223      2.00000
      2     -21.9973      2.00000
      3     -21.9711      2.00000
      4     -21.9548      2.00000
      5     -21.8806      2.00000
      6     -21.8767      2.00000
      7     -21.8434      2.00000
      8     -21.8362      2.00000
      9     -21.8128      2.00000
     10     -21.8020      2.00000
     11     -21.7856      2.00000
     12     -21.7768      2.00000
     13     -20.0350      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0301      2.00000
     17     -19.7780      2.00000
     18     -19.7493      2.00000
     19     -19.6998      2.00000
     20     -19.6828      2.00000
     21     -19.6032      2.00000
     22     -19.6019      2.00000
     23     -19.5481      2.00000
     24     -19.5455      2.00000
     25     -19.5070      2.00000
     26     -19.5011      2.00000
     27     -19.4698      2.00000
     28     -19.4640      2.00000
     29     -14.4660      2.00000
     30     -14.4652      2.00000
     31     -14.4638      2.00000
     32     -14.4618      2.00000
     33      -9.8355      2.00000
     34      -9.8046      2.00000
     35      -9.7551      2.00000
     36      -9.7155      2.00000
     37      -9.6381      2.00000
     38      -9.6266      2.00000
     39      -9.5849      2.00000
     40      -9.5591      2.00000
     41      -9.3848      2.00000
     42      -9.2984      2.00000
     43      -9.2659      2.00000
     44      -9.2204      2.00000
     45      -8.7168      2.00000
     46      -8.7061      2.00000
     47      -8.5846      2.00000
     48      -8.5760      2.00000
     49      -8.4117      2.00000
     50      -8.3574      2.00000
     51      -8.3016      2.00000
     52      -8.2764      2.00000
     53      -8.2107      2.00000
     54      -8.1348      2.00000
     55      -8.1132      2.00000
     56      -7.9871      2.00000
     57      -7.5387      2.00000
     58      -7.5197      2.00000
     59      -7.4927      2.00000
     60      -7.4701      2.00000
     61      -7.3987      2.00000
     62      -7.3764      2.00000
     63      -7.3634      2.00000
     64      -7.3450      2.00000
     65      -7.0972      2.00000
     66      -7.0909      2.00000
     67      -7.0762      2.00000
     68      -7.0468      2.00000
     69      -6.7514      2.00000
     70      -6.6890      2.00000
     71      -6.6775      2.00000
     72      -6.6430      2.00000
     73      -6.5743      2.00000
     74      -6.5544      2.00000
     75      -6.4769      2.00000
     76      -6.4305      2.00000
     77      -6.3231      2.00000
     78      -6.3092      2.00000
     79      -6.2455      2.00000
     80      -6.2017      2.00000
     81      -5.9887      2.00000
     82      -5.9266      2.00000
     83      -5.8124      2.00000
     84      -5.7785      2.00000
     85      -5.6415      2.00000
     86      -5.6093      2.00000
     87      -5.5749      2.00000
     88      -5.5410      2.00000
     89      -5.5044      2.00000
     90      -5.4849      2.00000
     91      -5.4174      2.00000
     92      -5.3658      2.00000
     93      -5.2238      2.00000
     94      -5.1640      2.00000
     95      -5.1187      2.00000
     96      -5.1048      2.00000
     97      -4.8885      2.00000
     98      -4.8299      2.00000
     99      -4.7766      2.00000
    100      -4.7402      2.00000
    101      -4.6969      2.00000
    102      -4.6693      2.00000
    103      -4.6270      2.00000
    104      -4.6128      2.00000
    105      -4.5846      2.00000
    106      -4.5151      2.00000
    107      -4.4636      2.00000
    108      -4.4273      2.00000
    109      -4.2681      2.00000
    110      -4.2492      2.00000
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    113      -4.1163      2.00000
    114      -4.0416      2.00000
    115      -4.0119      2.00000
    116      -3.8836      2.00000
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    119      -2.9365      2.00000
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    122      -2.7626      2.00000
    123      -2.6221      2.00000
    124      -2.5341      2.00000
    125      -2.4788      2.00000
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    127      -2.3663      2.00000
    128      -2.3338      2.00000
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    130      -2.2735      2.00000
    131      -2.2433      2.00000
    132      -2.2125      2.00000
    133      -2.1751      2.00000
    134      -2.1132      2.00000
    135      -2.0788      2.00000
    136      -2.0488      2.00000
    137      -2.0129      2.00000
    138      -1.9916      2.00000
    139      -1.9613      2.00000
    140      -1.9286      2.00000
    141      -1.8614      2.00000
    142      -1.8015      2.00000
    143      -1.7552      2.00000
    144      -1.7396      2.00000
    145      -1.4846      2.00000
    146      -1.4484      2.00000
    147      -1.3485      2.00000
    148      -1.2879      2.00000
    149      -1.2347      2.00000
    150      -1.1694      2.00000
    151      -1.1339      2.00000
    152      -1.1052      2.00000
    153      -0.9559      2.00079
    154      -0.8918      2.01201
    155      -0.8308      2.05752
    156      -0.7738      2.02462
    157       3.5966      0.00000
    158       3.6428      0.00000
    159       3.7021      0.00000
    160       3.7644      0.00000
    161       3.8252      0.00000
    162       3.8753      0.00000
    163       3.9079      0.00000
    164       3.9483      0.00000
    165       4.1313      0.00000
    166       4.2141      0.00000
    167       4.2627      0.00000
    168       4.3309      0.00000
    169       5.0669      0.00000
    170       5.4345      0.00000
    171       5.5032      0.00000
    172       5.7130      0.00000
    173       5.8469      0.00000
    174       5.9893      0.00000
    175       6.0472      0.00000
    176       6.1661      0.00000
    177       6.3453      0.00000
    178       6.3970      0.00000
    179       6.4596      0.00000
    180       6.6040      0.00000
    181       7.0556      0.00000
    182       7.1065      0.00000
    183       7.2681      0.00000
    184       7.3396      0.00000
    185       7.6640      0.00000
    186       7.7637      0.00000
    187       7.8529      0.00000
    188       7.9516      0.00000
    189       8.0364      0.00000
    190       8.0686      0.00000
    191       8.1401      0.00000
    192       8.2211      0.00000
    193       8.3416      0.00000
    194       8.3694      0.00000
    195       8.4290      0.00000
    196       8.4787      0.00000
    197       8.6126      0.00000
    198       8.6653      0.00000
    199       8.8261      0.00000
    200       8.9447      0.00000
    201       9.0525      0.00000
    202       9.1138      0.00000
    203       9.1675      0.00000
    204       9.2764      0.00000
    205       9.3039      0.00000
    206       9.4121      0.00000
    207       9.5105      0.00000
    208       9.5734      0.00000
    209       9.6609      0.00000
    210       9.7463      0.00000
    211       9.8148      0.00000
    212       9.8996      0.00000
    213       9.9873      0.00000
    214      10.0324      0.00000
    215      10.1090      0.00000
    216      10.1501      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.968 -15.843   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.843  19.381  -0.128  -0.047  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.512  -0.017  -0.070  11.626   0.022   0.094
  0.037  -0.047  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.406   0.094   0.040  11.484
 -0.127   0.162  11.626   0.022   0.094 -14.099  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.484  -0.126  -0.054 -13.908
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.565   0.000   5.137
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.559   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.561   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.132
 21        1.570   3.563   0.000   5.133
 22        1.570   3.562   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.875   1.710   0.000   2.585
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.663
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.084   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.391   9.915  10.684
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.944 131.269  39.663 249.876

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.52: real time    7.53
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3833.25654 -2966.87557 -3819.62795     1.19955    -0.17241    -1.27606
  Hartree  3197.05987  3660.44346  3274.36714     0.47315    -0.18678    -0.55481
  E(xc)   -1437.41098 -1435.01499 -1436.88922     0.00191    -0.00096    -0.00124
  Local   -3197.03410 -4497.83422 -3308.16084    -1.59609     0.37835     1.68466
  n-local  -948.42943  -979.44826  -965.27589     0.01130     0.00714     0.00236
  augment   313.69156   319.30399   317.85608    -0.00848    -0.00282     0.00591
  Kinetic  5261.23501  5254.46828  5293.31211    -0.18355    -0.00498     0.10032
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.04912     0.23643     0.77518    -0.10220     0.01754    -0.03886
  in kB       2.19967     0.49572     1.62531    -0.21428     0.03677    -0.08148
  external pressure =        1.44 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.912E+02 -.114E+03   -.882E+02 0.131E+03 0.128E+03   -.119E+02 -.398E+02 -.145E+02   -.123E-02 0.258E-03 0.133E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.596E-03 -.341E-03 -.113E-02
   0.100E+03 0.909E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.204E-02 0.115E-02 0.122E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.364E-03 -.268E-03 -.115E-02
   0.834E+02 -.987E+02 -.105E+03   -.123E+03 0.913E+02 0.117E+03   0.392E+02 0.746E+01 -.117E+02   -.127E-03 0.489E-04 0.106E-02
   -.834E+02 0.987E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.928E-03 -.746E-03 -.142E-02
   0.834E+02 0.985E+02 -.105E+03   -.123E+03 -.911E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.289E-04 0.955E-03 0.107E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.122E-02 -.582E-03 -.119E-02
   -.779E+02 -.875E+02 0.125E+03   0.115E+03 0.755E+02 -.145E+03   -.366E+02 0.119E+02 0.195E+02   0.342E-02 0.952E-04 0.354E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.768E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.530E-04 -.144E-03 -.154E-02
   -.758E+02 0.890E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.148E-02 -.324E-03 0.228E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.591E-03 0.471E-03 -.185E-02
   -.636E+02 -.754E+02 0.128E+03   0.467E+02 0.108E+03 -.147E+03   0.169E+02 -.326E+02 0.194E+02   -.215E-02 0.211E-02 0.167E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.573E-03 0.140E-03 -.192E-02
   -.640E+02 0.753E+02 0.128E+03   0.470E+02 -.108E+03 -.147E+03   0.169E+02 0.327E+02 0.194E+02   0.632E-03 -.199E-03 0.234E-02
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.874E-03 -.512E-05 -.199E-02
   -.819E+02 -.160E+03 -.473E+01   0.912E+02 0.183E+03 -.288E+02   -.931E+01 -.228E+02 0.335E+02   -.100E-02 -.123E-02 0.895E-03
   0.820E+02 0.160E+03 -.489E+01   -.913E+02 -.183E+03 -.286E+02   0.931E+01 0.228E+02 0.335E+02   -.127E-02 0.797E-03 -.235E-03
   -.819E+02 0.160E+03 -.486E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.797E-03 -.450E-04 -.192E-04
   0.820E+02 -.160E+03 -.483E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.133E-02 0.697E-03 -.156E-03
   0.996E+01 -.161E+03 0.415E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.339E+02   -.532E-03 -.309E-03 -.206E-02
   -.990E+01 0.161E+03 0.401E+01   0.197E+02 -.185E+03 0.298E+02   -.984E+01 0.245E+02 -.338E+02   -.151E-02 0.912E-03 0.225E-02
   0.996E+01 0.161E+03 0.413E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   0.679E-03 -.330E-03 -.194E-02
   -.994E+01 -.161E+03 0.414E+01   0.198E+02 0.185E+03 0.297E+02   -.984E+01 -.245E+02 -.339E+02   0.166E-02 0.417E-03 0.210E-02
   -.588E+02 0.810E+02 0.410E+02   0.632E+02 -.860E+02 -.450E+02   -.439E+01 0.494E+01 0.395E+01   -.465E-03 0.226E-03 0.760E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.374E-03 -.343E-03 -.125E-02
   -.588E+02 -.812E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.622E-03 0.195E-03 0.126E-02
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.588E-03 -.404E-03 -.949E-03
   0.436E+02 0.396E+02 -.926E+02   -.467E+02 -.429E+02 0.990E+02   0.302E+01 0.346E+01 -.635E+01   -.268E-02 0.136E-02 0.126E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.283E-03 0.435E-03 -.945E-03
   0.425E+02 -.387E+02 -.921E+02   -.455E+02 0.421E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.141E-02 -.305E-03 0.115E-02
   -.425E+02 0.387E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.122E-03 0.123E-03 -.890E-03
   -.271E+02 0.110E+03 -.464E+01   0.274E+02 -.118E+03 0.450E+01   -.289E+00 0.777E+01 0.150E+00   -.634E-03 -.253E-03 -.286E-03
   0.271E+02 -.110E+03 -.481E+01   -.274E+02 0.118E+03 0.465E+01   0.290E+00 -.776E+01 0.152E+00   -.893E-03 0.256E-03 0.574E-03
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.454E+01   -.290E+00 -.777E+01 0.151E+00   0.507E-03 0.268E-04 -.917E-03
   0.271E+02 0.110E+03 -.467E+01   -.274E+02 -.118E+03 0.452E+01   0.289E+00 0.777E+01 0.151E+00   0.117E-02 0.353E-03 0.628E-03
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.397E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.360E-03 0.286E-04 0.275E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.410E-04 -.868E-04 -.368E-03
   -.327E+02 -.361E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   0.215E-03 -.810E-04 0.365E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.680E-04 -.436E-04 -.280E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.233E+02 0.505E+02   0.222E+01 0.247E+01 -.467E+01   -.483E-03 -.247E-04 0.624E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.150E-03 0.126E-03 -.212E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.345E-03 -.132E-03 0.260E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.966E-04 0.105E-03 -.171E-03
   -.709E+01 0.548E+02 -.737E+00   0.740E+01 -.604E+02 0.639E+00   -.312E+00 0.569E+01 0.945E-01   -.153E-03 0.800E-04 -.195E-03
   0.709E+01 -.547E+02 -.805E+00   -.741E+01 0.604E+02 0.705E+00   0.312E+00 -.569E+01 0.955E-01   -.291E-03 -.128E-03 0.158E-03
   -.709E+01 -.548E+02 -.745E+00   0.740E+01 0.605E+02 0.648E+00   -.312E+00 -.569E+01 0.946E-01   0.142E-03 0.401E-05 -.261E-03
   0.709E+01 0.548E+02 -.741E+00   -.740E+01 -.605E+02 0.644E+00   0.312E+00 0.569E+01 0.945E-01   0.343E-03 -.114E-04 0.136E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.337E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.176E-03 0.577E-05 -.106E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.198E-03 0.804E-04 0.277E-04
   -.117E+02 0.278E+02 0.234E+02   0.123E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.112E-03 0.332E-04 0.198E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.372E-03 0.234E-03 -.284E-04
   0.360E+01 0.243E+02 0.305E+02   -.287E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   0.203E-03 -.422E-04 -.980E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.210E-03 -.117E-03 -.184E-05
   0.360E+01 -.244E+02 0.305E+02   -.287E+01 0.290E+02 -.352E+02   -.728E+00 -.464E+01 0.479E+01   -.105E-03 0.135E-03 0.128E-03
   -.360E+01 0.244E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.344E-03 -.948E-04 -.978E-04
   -.389E+02 0.801E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.138E-04 0.187E-04 -.353E-03
   0.389E+02 -.800E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.261E-03 -.889E-04 0.582E-04
   -.389E+02 -.802E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.781E-05 -.136E-04 -.199E-03
   0.389E+02 0.772E+00 -.190E+02   -.437E+02 -.176E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.594E-03 -.378E-04 0.492E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.181E-03 -.137E-04 -.242E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.427E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.159E-03 0.298E-04 0.292E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.180E-03 -.103E-04 -.288E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.151E-03 0.373E-03 0.340E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.131E-03 0.724E-04 -.295E-03
   -.157E+02 -.323E+02 -.305E+02   0.153E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.228E-03 -.830E-04 0.242E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.182E-03 -.291E-04 -.330E-03
   -.158E+02 0.322E+02 -.305E+02   0.153E+02 -.375E+02 0.351E+02   0.435E+00 0.528E+01 -.467E+01   -.178E-03 -.109E-03 0.121E-03
   -.511E+02 0.350E+00 0.464E+02   0.561E+02 0.111E+00 -.493E+02   -.495E+01 -.467E+00 0.294E+01   0.776E-03 -.530E-04 -.978E-03
   0.511E+02 -.347E+00 0.463E+02   -.561E+02 -.114E+00 -.493E+02   0.495E+01 0.467E+00 0.294E+01   0.114E-02 -.165E-03 0.370E-03
   -.511E+02 -.356E+00 0.463E+02   0.561E+02 -.104E+00 -.492E+02   -.495E+01 0.464E+00 0.294E+01   -.603E-03 0.200E-03 0.347E-04
   0.511E+02 0.271E+00 0.465E+02   -.561E+02 0.186E+00 -.494E+02   0.495E+01 -.462E+00 0.293E+01   -.242E-02 0.114E-03 0.408E-03
   0.140E+03 0.201E+02 0.405E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.941E-03 0.761E-04 -.754E-03
   -.140E+03 -.201E+02 0.402E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.771E-03 -.154E-03 0.962E-03
   0.140E+03 -.201E+02 0.401E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.114E-02 0.614E-04 -.115E-02
   -.140E+03 0.200E+02 0.420E+01   0.168E+03 -.250E+02 -.198E+02   -.275E+02 0.498E+01 0.156E+02   -.156E-02 0.440E-04 0.871E-03
   -.301E+02 0.450E+01 -.330E+00   0.295E+02 -.467E+01 0.218E+00   0.605E+00 0.180E+00 0.988E-01   -.275E-02 -.998E-03 0.370E-02
   0.310E+02 -.554E+01 -.113E+01   -.304E+02 0.569E+01 0.101E+01   -.641E+00 -.146E+00 0.117E+00   -.148E-02 -.245E-03 -.296E-02
   -.309E+02 -.560E+01 -.116E+01   0.303E+02 0.572E+01 0.102E+01   0.609E+00 -.132E+00 0.132E+00   0.323E-02 0.152E-02 0.403E-02
   0.310E+02 0.555E+01 -.110E+01   -.304E+02 -.569E+01 0.984E+00   -.643E+00 0.145E+00 0.115E+00   0.176E-02 -.151E-03 -.404E-02
 -----------------------------------------------------------------------------------------------
   0.401E+00 0.155E-01 -.870E+02   -.238E-12 -.293E-12 0.954E-13   -.403E+00 -.212E-01 0.869E+02   0.132E-02 0.563E-02 0.424E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.003924      0.008979      0.000194
      5.85174      4.41008      7.77832         0.007706     -0.001308      0.003225
      7.23227      0.58482      2.05292        -0.009046      0.000169      0.002734
      1.49040      7.06570      7.77832         0.008769      0.000138      0.001972
      1.17849      1.78907      2.03720         0.001258      0.009998      0.003106
      7.54419      5.86146      7.76259         0.001243     -0.006732      0.002696
      5.53982      2.03619      2.03720        -0.002931     -0.006160      0.003358
      3.18285      5.61433      7.76259         0.002873      0.005638      0.001798
      3.88750      5.58785      0.47905         0.142447     -0.131621     -0.023511
      4.83517      2.07017      6.20445         0.000421     -0.000649     -0.001252
      8.24884      5.89543      0.47905        -0.005147     -0.004064     -0.000270
      0.47384      1.75509      6.20445         0.002036      0.001473     -0.001587
      2.19921      7.04183      0.44383        -0.051441      0.027705      0.005519
      6.52346      0.60869      6.16923        -0.003454      0.000647     -0.000700
      6.56055      4.43396      0.44383        -0.002756     -0.002009     -0.001172
      2.16213      3.21657      6.16923        -0.002270      0.000199     -0.001377
      4.95944      4.93485      3.06032         0.000652     -0.003800     -0.010887
      3.76324      2.71567      8.78572        -0.000904      0.007112     -0.002857
      0.59810      6.54093      3.06032         0.001611      0.004222     -0.004512
      8.12457      1.10959      8.78572        -0.002054     -0.004043     -0.007357
      4.40000      4.87738      5.22096         0.000762     -0.006410      0.000386
      4.32268      2.77314     10.94636        -0.000063      0.011079      0.008098
      0.03866      6.59841      5.22096        -0.000326      0.006184      0.003920
      8.68401      1.05212     10.94636        -0.001399     -0.005604     -0.000055
      2.37244      2.12406      1.73943         0.011225     -0.022213     -0.016275
      6.35023      5.52646      7.46483        -0.013623      0.016884     -0.013669
      6.73378      1.70120      1.73943         0.016045      0.015503     -0.014036
      1.98889      5.94933      7.46483        -0.015491     -0.015510     -0.014007
      2.81168      6.04831      0.95156        -0.094872      0.081746      0.046132
      5.91099      1.60222      6.67695         0.006170      0.006854      0.013121
      7.17302      5.42748      0.95156        -0.002101      0.011020      0.013701
      1.54966      2.22304      6.67695         0.004747     -0.007863      0.013062
      4.70718      4.30298      4.13649        -0.001901      0.012827      0.007581
      4.01549      3.34754      9.86189        -0.000793     -0.014239      0.001469
      0.34584      7.17281      4.13649        -0.000606     -0.015221      0.004397
      8.37683      0.47772      9.86189         0.001196      0.014905      0.007339
      2.98832      1.39735      1.17067        -0.001608      0.001458      0.000874
      5.73435      6.25318      6.89606         0.001004     -0.002169      0.001076
      7.34966      2.42791      1.17067        -0.000908     -0.002337      0.001061
      1.37301      5.22261      6.89606         0.000978      0.002183      0.001027
      2.37727      5.57205      1.85315         0.000183     -0.008375     -0.005286
      6.34540      2.07847      7.57855        -0.000242     -0.001221     -0.000542
      6.73861      5.90374      1.85315         0.000230     -0.001133     -0.000637
      1.98406      1.74679      7.57855        -0.000340      0.001005     -0.000527
      4.76269      3.19589      4.11436        -0.000195      0.000953     -0.001261
      3.95998      4.45464      9.83976         0.000025     -0.000053     -0.001754
      0.40136      0.62937      4.11436        -0.000210     -0.000868     -0.001216
      8.32132      7.02115      9.83976         0.000276      0.001021     -0.001218
      0.71609      4.85159      3.46300        -0.000832      0.002881      0.001346
      8.00658      2.79893      9.18840         0.000801     -0.002994      0.001321
      5.07743      6.62420      3.46300        -0.000732     -0.001515      0.001320
      3.64524      1.02633      9.18840         0.000707      0.000313      0.001726
      0.74117      3.15247      3.13074        -0.002913      0.007431      0.007804
      7.98150      4.49805      8.85614         0.002830     -0.007355      0.007764
      5.10251      0.67279      3.13074        -0.002908     -0.007828      0.007746
      3.62016      6.97773      8.85614         0.002993      0.008495      0.008272
      1.38574      3.72703      4.60455        -0.002845      0.002691     -0.006950
      7.33694      3.92350     10.32994         0.003104     -0.002774     -0.007308
      5.74708      0.09823      4.60455        -0.002598     -0.002688     -0.006905
      2.97560      7.55229     10.32994         0.001354      0.001304     -0.003347
      7.95018      4.68042      4.99747         0.003750     -0.003724     -0.001572
      0.77249      2.97011     10.72287        -0.003842      0.003337     -0.001635
      3.58884      6.79537      4.99747         0.003515      0.004057     -0.001551
      5.13383      0.85515     10.72287        -0.003429     -0.005294     -0.001924
      8.13240      3.03149      5.17369        -0.000569      0.006741     -0.003872
      0.59027      4.61903     10.89909         0.000663     -0.006238     -0.003870
      3.77106      0.79377      5.17369        -0.000664     -0.006836     -0.003821
      4.95161      6.85675     10.89909        -0.001874      0.010257     -0.003450
      0.63090      3.88174      3.88237         0.009330     -0.005478     -0.001253
      8.09177      3.76879      9.60776        -0.009013      0.005542     -0.001198
      4.99224      7.59405      3.88237         0.009264      0.005002     -0.001730
      3.73043      0.05648      9.60776        -0.007695     -0.004630     -0.002156
      8.04581      3.79255      4.47702        -0.010814     -0.004222      0.003100
      0.67686      3.85797     10.20242         0.010432      0.004152      0.003763
      3.68447      0.03271      4.47702        -0.010470      0.004095      0.003743
      5.03820      7.61781     10.20242         0.014115     -0.000417     -0.001233
      4.72373      3.82033      1.26521        -0.001552      0.012388     -0.006882
      3.99894      3.83020      6.99060        -0.000725     -0.000378     -0.002129
      0.36239      0.00493      1.26521         0.007697     -0.003361     -0.005500
      8.36028      7.64559      6.99060        -0.000335      0.000748     -0.001502
 -----------------------------------------------------------------------------------
    total drift:                               -0.000558     -0.000039     -0.157008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62143018 eV

  energy  without entropy=     -482.63870056  energy(sigma->0) =     -482.62718697

 d Force = 0.7583211E-03[ 0.812E-04, 0.144E-02]  d Energy = 0.7571228E-03 0.120E-05
 d Force = 0.1420677E+01[ 0.143E+01, 0.142E+01]  d Ewald  = 0.1420727E+01-0.496E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  14/ 66
  Displacement:        1/  2
  Total:              27/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   40.48: real time   40.57


----------------------------------------- Iteration   29(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.77: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.86: real time    4.86

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.1755275E-03  (-0.9061182E-01)
 number of electron     312.0020661 magnetization 
 augmentation part       51.5856779 magnetization 

 Broyden mixing:
  rms(total) = 0.17621E-01    rms(broyden)= 0.17538E-01
  rms(prec ) = 0.19594E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.52430898
  -Hartree energ DENC   =    -10133.33075121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33546319
  PAW double counting   =     28144.23302957   -28905.36386828
  entropy T*S    EENTRO =         0.01720904
  eigenvalues    EBANDS =     -2544.37722663
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62125483 eV

  energy without entropy =     -482.63846387  energy(sigma->0) =     -482.62699117


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   29(   2)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.49: real time    5.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.57: real time    5.58

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) :-0.2798227E-03  (-0.6896760E-03)
 number of electron     312.0020660 magnetization 
 augmentation part       51.5856170 magnetization 

 Broyden mixing:
  rms(total) = 0.96719E-02    rms(broyden)= 0.96651E-02
  rms(prec ) = 0.10897E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6980
  1.6980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.52430898
  -Hartree energ DENC   =    -10133.21095931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32683757
  PAW double counting   =     28142.20607707   -28903.35236431
  entropy T*S    EENTRO =         0.01722969
  eigenvalues    EBANDS =     -2544.47324485
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62153465 eV

  energy without entropy =     -482.63876434  energy(sigma->0) =     -482.62727788


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   29(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.70: real time    5.70
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.77: real time    5.78

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) : 0.1324225E-03  (-0.5600785E-04)
 number of electron     312.0020660 magnetization 
 augmentation part       51.5859445 magnetization 

 Broyden mixing:
  rms(total) = 0.25991E-02    rms(broyden)= 0.25961E-02
  rms(prec ) = 0.28961E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5090
  1.0044  2.0136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.52430898
  -Hartree energ DENC   =    -10133.14999053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32145363
  PAW double counting   =     28140.45798760   -28901.60998509
  entropy T*S    EENTRO =         0.01721746
  eigenvalues    EBANDS =     -2544.52297481
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62140223 eV

  energy without entropy =     -482.63861969  energy(sigma->0) =     -482.62714138


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   29(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.42: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.49: real time    5.51

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.7505171E-05  (-0.1345865E-04)
 number of electron     312.0020660 magnetization 
 augmentation part       51.5859207 magnetization 

 Broyden mixing:
  rms(total) = 0.16036E-02    rms(broyden)= 0.16031E-02
  rms(prec ) = 0.17946E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5054
  2.2123  1.1520  1.1520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.52430898
  -Hartree energ DENC   =    -10133.17257418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32254056
  PAW double counting   =     28140.05441670   -28901.20510657
  entropy T*S    EENTRO =         0.01720691
  eigenvalues    EBANDS =     -2544.50278265
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62140973 eV

  energy without entropy =     -482.63861664  energy(sigma->0) =     -482.62714537


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   29(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.62: real time    5.63
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.70: real time    5.71

 eigenvalue-minimisations  :  4824
 total energy-change (2. order) : 0.1275360E-05  (-0.1679069E-05)
 number of electron     312.0020660 magnetization 
 augmentation part       51.5859146 magnetization 

 Broyden mixing:
  rms(total) = 0.54916E-03    rms(broyden)= 0.54865E-03
  rms(prec ) = 0.64947E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4272
  2.3214  1.2775  1.2775  0.8326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.52430898
  -Hartree energ DENC   =    -10133.18292768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32297528
  PAW double counting   =     28139.71739989   -28900.86786918
  entropy T*S    EENTRO =         0.01720424
  eigenvalues    EBANDS =     -2544.49308050
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62140846 eV

  energy without entropy =     -482.63861270  energy(sigma->0) =     -482.62714320


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   29(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.21: real time    6.22
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.25: real time    6.26

 eigenvalue-minimisations  :  5352
 total energy-change (2. order) : 0.1829521E-06  (-0.2084802E-06)
 number of electron     312.0020660 magnetization 
 augmentation part       51.5859146 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.52430898
  -Hartree energ DENC   =    -10133.18351010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32293033
  PAW double counting   =     28139.62137209   -28900.77219213
  entropy T*S    EENTRO =         0.01720350
  eigenvalues    EBANDS =     -2544.49210147
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62140827 eV

  energy without entropy =     -482.63861177  energy(sigma->0) =     -482.62714277


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8664
   2-  1s   -505.8689
   3-  1s   -505.8693
   4-  1s   -505.8694
   5-  1s   -506.0268
   6-  1s   -506.0269
   7-  1s   -506.0265
   8-  1s   -506.0268
   9-  1s   -506.0370
  10-  1s   -506.0317
  11-  1s   -506.0325
  12-  1s   -506.0321
  13-  1s   -506.1652
  14-  1s   -506.1468
  15-  1s   -506.1451
  16-  1s   -506.1467
  17-  1s   -505.9712
  18-  1s   -505.9717
  19-  1s   -505.9750
  20-  1s   -505.9751
  21-  1s   -505.9148
  22-  1s   -505.9115
  23-  1s   -505.9168
  24-  1s   -505.9182
  25-  1s   -267.2564
  26-  1s   -267.2571
  27-  1s   -267.2570
  28-  1s   -267.2573
  29-  1s   -267.3885
  30-  1s   -267.3740
  31-  1s   -267.3738
  32-  1s   -267.3740
  33-  1s   -267.2733
  34-  1s   -267.2714
  35-  1s   -267.2757
  36-  1s   -267.2764
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3143
  70-  1s   -378.3141
  71-  1s   -378.3141
  72-  1s   -378.3169
  73-  1s   -376.6139
  74-  1s   -376.6137
  75-  1s   -376.6138
  76-  1s   -376.6188
  77-  1s  -9518.5344  2s  -1151.9792  2p   -997.6293  3s   -123.5645  3p    -77.7619
     
  78-  1s  -9518.5424  2s  -1151.9864  2p   -997.6367  3s   -123.5709  3p    -77.7683
     
  79-  1s  -9518.5464  2s  -1151.9904  2p   -997.6406  3s   -123.5749  3p    -77.7723
     
  80-  1s  -9518.5436  2s  -1151.9877  2p   -997.6379  3s   -123.5720  3p    -77.7694
     

 E-fermi :  -0.6833     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0670      2.00000
      2     -22.0225      2.00000
      3     -21.9408      2.00000
      4     -21.9324      2.00000
      5     -21.8677      2.00000
      6     -21.8649      2.00000
      7     -21.8341      2.00000
      8     -21.8223      2.00000
      9     -21.8077      2.00000
     10     -21.7895      2.00000
     11     -21.7834      2.00000
     12     -21.7665      2.00000
     13     -20.0422      2.00000
     14     -20.0351      2.00000
     15     -20.0322      2.00000
     16     -20.0311      2.00000
     17     -19.8459      2.00000
     18     -19.7952      2.00000
     19     -19.6586      2.00000
     20     -19.6541      2.00000
     21     -19.5989      2.00000
     22     -19.5805      2.00000
     23     -19.5552      2.00000
     24     -19.5418      2.00000
     25     -19.5175      2.00000
     26     -19.4677      2.00000
     27     -19.4669      2.00000
     28     -19.4646      2.00000
     29     -14.4705      2.00000
     30     -14.4685      2.00000
     31     -14.4623      2.00000
     32     -14.4610      2.00000
     33      -9.9371      2.00000
     34      -9.8833      2.00000
     35      -9.8642      2.00000
     36      -9.8056      2.00000
     37      -9.7413      2.00000
     38      -9.6706      2.00000
     39      -9.5973      2.00000
     40      -9.5916      2.00000
     41      -9.2702      2.00000
     42      -9.1529      2.00000
     43      -9.1309      2.00000
     44      -9.0389      2.00000
     45      -8.5987      2.00000
     46      -8.5970      2.00000
     47      -8.5921      2.00000
     48      -8.5712      2.00000
     49      -8.5231      2.00000
     50      -8.5220      2.00000
     51      -8.2628      2.00000
     52      -8.2454      2.00000
     53      -8.2326      2.00000
     54      -8.2255      2.00000
     55      -7.8149      2.00000
     56      -7.6442      2.00000
     57      -7.6284      2.00000
     58      -7.6093      2.00000
     59      -7.5382      2.00000
     60      -7.4424      2.00000
     61      -7.4289      2.00000
     62      -7.4197      2.00000
     63      -7.3514      2.00000
     64      -7.3356      2.00000
     65      -7.1528      2.00000
     66      -7.1369      2.00000
     67      -7.1294      2.00000
     68      -7.0486      2.00000
     69      -6.8071      2.00000
     70      -6.7705      2.00000
     71      -6.7400      2.00000
     72      -6.7285      2.00000
     73      -6.6538      2.00000
     74      -6.5488      2.00000
     75      -6.4859      2.00000
     76      -6.3971      2.00000
     77      -6.2656      2.00000
     78      -6.2063      2.00000
     79      -6.1099      2.00000
     80      -6.0826      2.00000
     81      -6.0530      2.00000
     82      -5.9074      2.00000
     83      -5.7574      2.00000
     84      -5.7158      2.00000
     85      -5.6812      2.00000
     86      -5.5973      2.00000
     87      -5.5739      2.00000
     88      -5.5533      2.00000
     89      -5.4943      2.00000
     90      -5.4477      2.00000
     91      -5.4174      2.00000
     92      -5.4018      2.00000
     93      -5.3015      2.00000
     94      -5.2345      2.00000
     95      -5.1429      2.00000
     96      -5.0659      2.00000
     97      -4.9864      2.00000
     98      -4.9591      2.00000
     99      -4.8242      2.00000
    100      -4.7692      2.00000
    101      -4.7544      2.00000
    102      -4.6324      2.00000
    103      -4.5846      2.00000
    104      -4.5683      2.00000
    105      -4.5174      2.00000
    106      -4.4812      2.00000
    107      -4.4382      2.00000
    108      -4.4181      2.00000
    109      -4.2598      2.00000
    110      -4.2422      2.00000
    111      -4.2025      2.00000
    112      -4.1346      2.00000
    113      -4.0982      2.00000
    114      -3.8948      2.00000
    115      -3.7717      2.00000
    116      -3.7655      2.00000
    117      -3.7455      2.00000
    118      -3.3500      2.00000
    119      -2.9823      2.00000
    120      -2.8446      2.00000
    121      -2.8108      2.00000
    122      -2.7221      2.00000
    123      -2.6721      2.00000
    124      -2.6625      2.00000
    125      -2.5905      2.00000
    126      -2.5052      2.00000
    127      -2.4776      2.00000
    128      -2.4451      2.00000
    129      -2.3617      2.00000
    130      -2.3126      2.00000
    131      -2.2929      2.00000
    132      -2.2891      2.00000
    133      -2.2021      2.00000
    134      -2.1676      2.00000
    135      -2.1077      2.00000
    136      -2.0870      2.00000
    137      -2.0754      2.00000
    138      -2.0553      2.00000
    139      -1.8707      2.00000
    140      -1.8644      2.00000
    141      -1.8262      2.00000
    142      -1.6533      2.00000
    143      -1.6412      2.00000
    144      -1.6294      2.00000
    145      -1.3524      2.00000
    146      -1.3060      2.00000
    147      -1.3045      2.00000
    148      -1.2423      2.00000
    149      -1.2405      2.00000
    150      -1.2143      2.00000
    151      -1.1640      2.00000
    152      -1.0576      2.00000
    153      -1.0279      2.00001
    154      -0.8149      2.06866
    155      -0.7470      1.87138
    156      -0.6974      1.23480
    157       3.5902      0.00000
    158       3.6302      0.00000
    159       3.6913      0.00000
    160       3.7619      0.00000
    161       3.7824      0.00000
    162       3.8888      0.00000
    163       4.0212      0.00000
    164       4.0704      0.00000
    165       4.1133      0.00000
    166       4.1262      0.00000
    167       4.2115      0.00000
    168       4.3916      0.00000
    169       4.6200      0.00000
    170       5.1047      0.00000
    171       5.7013      0.00000
    172       5.8613      0.00000
    173       6.0740      0.00000
    174       6.1402      0.00000
    175       6.3197      0.00000
    176       6.3992      0.00000
    177       6.5799      0.00000
    178       6.5984      0.00000
    179       6.7151      0.00000
    180       6.7668      0.00000
    181       6.8678      0.00000
    182       7.1123      0.00000
    183       7.1326      0.00000
    184       7.4114      0.00000
    185       7.4699      0.00000
    186       7.6088      0.00000
    187       7.7297      0.00000
    188       7.7435      0.00000
    189       7.8671      0.00000
    190       7.9211      0.00000
    191       8.0119      0.00000
    192       8.2314      0.00000
    193       8.2324      0.00000
    194       8.2647      0.00000
    195       8.3165      0.00000
    196       8.4375      0.00000
    197       8.5587      0.00000
    198       8.7074      0.00000
    199       8.7354      0.00000
    200       8.7649      0.00000
    201       8.9242      0.00000
    202       9.0851      0.00000
    203       9.2586      0.00000
    204       9.2749      0.00000
    205       9.2810      0.00000
    206       9.3787      0.00000
    207       9.4436      0.00000
    208       9.5967      0.00000
    209       9.7442      0.00000
    210       9.7473      0.00000
    211       9.7607      0.00000
    212       9.9035      0.00000
    213       9.9967      0.00000
    214      10.1729      0.00000
    215      10.1799      0.00000
    216      10.1925      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0408      2.00000
      2     -22.0016      2.00000
      3     -21.9796      2.00000
      4     -21.9555      2.00000
      5     -21.8545      2.00000
      6     -21.8524      2.00000
      7     -21.8347      2.00000
      8     -21.8278      2.00000
      9     -21.8063      2.00000
     10     -21.7991      2.00000
     11     -21.7810      2.00000
     12     -21.7709      2.00000
     13     -20.0394      2.00000
     14     -20.0351      2.00000
     15     -20.0335      2.00000
     16     -20.0318      2.00000
     17     -19.8039      2.00000
     18     -19.7603      2.00000
     19     -19.7129      2.00000
     20     -19.6909      2.00000
     21     -19.5778      2.00000
     22     -19.5602      2.00000
     23     -19.5494      2.00000
     24     -19.5411      2.00000
     25     -19.5146      2.00000
     26     -19.4884      2.00000
     27     -19.4730      2.00000
     28     -19.4709      2.00000
     29     -14.4687      2.00000
     30     -14.4665      2.00000
     31     -14.4639      2.00000
     32     -14.4626      2.00000
     33      -9.9210      2.00000
     34      -9.8912      2.00000
     35      -9.8389      2.00000
     36      -9.8101      2.00000
     37      -9.7192      2.00000
     38      -9.6562      2.00000
     39      -9.6428      2.00000
     40      -9.6178      2.00000
     41      -9.2393      2.00000
     42      -9.1821      2.00000
     43      -9.0578      2.00000
     44      -9.0247      2.00000
     45      -8.6122      2.00000
     46      -8.6031      2.00000
     47      -8.5886      2.00000
     48      -8.5785      2.00000
     49      -8.4785      2.00000
     50      -8.4171      2.00000
     51      -8.3007      2.00000
     52      -8.2608      2.00000
     53      -8.2439      2.00000
     54      -8.1906      2.00000
     55      -8.1111      2.00000
     56      -7.9646      2.00000
     57      -7.5908      2.00000
     58      -7.5272      2.00000
     59      -7.4515      2.00000
     60      -7.4182      2.00000
     61      -7.4176      2.00000
     62      -7.3906      2.00000
     63      -7.3867      2.00000
     64      -7.3542      2.00000
     65      -7.1428      2.00000
     66      -7.1299      2.00000
     67      -7.0802      2.00000
     68      -7.0573      2.00000
     69      -6.7836      2.00000
     70      -6.7303      2.00000
     71      -6.6850      2.00000
     72      -6.6368      2.00000
     73      -6.5892      2.00000
     74      -6.5626      2.00000
     75      -6.4216      2.00000
     76      -6.3956      2.00000
     77      -6.3055      2.00000
     78      -6.2465      2.00000
     79      -6.2122      2.00000
     80      -6.1389      2.00000
     81      -5.9822      2.00000
     82      -5.8480      2.00000
     83      -5.8416      2.00000
     84      -5.7271      2.00000
     85      -5.6904      2.00000
     86      -5.6146      2.00000
     87      -5.5817      2.00000
     88      -5.5555      2.00000
     89      -5.5075      2.00000
     90      -5.4908      2.00000
     91      -5.4283      2.00000
     92      -5.4172      2.00000
     93      -5.1947      2.00000
     94      -5.1612      2.00000
     95      -5.1481      2.00000
     96      -5.0747      2.00000
     97      -4.8643      2.00000
     98      -4.8109      2.00000
     99      -4.7852      2.00000
    100      -4.6894      2.00000
    101      -4.6786      2.00000
    102      -4.6260      2.00000
    103      -4.6228      2.00000
    104      -4.5676      2.00000
    105      -4.5643      2.00000
    106      -4.5109      2.00000
    107      -4.4942      2.00000
    108      -4.4364      2.00000
    109      -4.2498      2.00000
    110      -4.2282      2.00000
    111      -4.1590      2.00000
    112      -4.1424      2.00000
    113      -4.1022      2.00000
    114      -4.0438      2.00000
    115      -4.0224      2.00000
    116      -3.9772      2.00000
    117      -3.6307      2.00000
    118      -3.2888      2.00000
    119      -3.2720      2.00000
    120      -3.1075      2.00000
    121      -2.6450      2.00000
    122      -2.6418      2.00000
    123      -2.5920      2.00000
    124      -2.5406      2.00000
    125      -2.4779      2.00000
    126      -2.4319      2.00000
    127      -2.4006      2.00000
    128      -2.3956      2.00000
    129      -2.3095      2.00000
    130      -2.2699      2.00000
    131      -2.2406      2.00000
    132      -2.1999      2.00000
    133      -2.1932      2.00000
    134      -2.1638      2.00000
    135      -2.1442      2.00000
    136      -2.1201      2.00000
    137      -2.0763      2.00000
    138      -2.0130      2.00000
    139      -1.9752      2.00000
    140      -1.8602      2.00000
    141      -1.8550      2.00000
    142      -1.7261      2.00000
    143      -1.6648      2.00000
    144      -1.6590      2.00000
    145      -1.3640      2.00000
    146      -1.2932      2.00000
    147      -1.2857      2.00000
    148      -1.2705      2.00000
    149      -1.1874      2.00000
    150      -1.1798      2.00000
    151      -1.0923      2.00000
    152      -1.0383      2.00001
    153      -0.9927      2.00011
    154      -0.9059      2.00721
    155      -0.8498      2.04021
    156      -0.8223      2.06430
    157       3.6012      0.00000
    158       3.6728      0.00000
    159       3.7466      0.00000
    160       3.8129      0.00000
    161       3.8480      0.00000
    162       3.8707      0.00000
    163       3.9488      0.00000
    164       3.9837      0.00000
    165       4.0923      0.00000
    166       4.1530      0.00000
    167       4.2198      0.00000
    168       4.3337      0.00000
    169       4.8239      0.00000
    170       5.2870      0.00000
    171       5.2951      0.00000
    172       5.6497      0.00000
    173       6.0301      0.00000
    174       6.0916      0.00000
    175       6.2616      0.00000
    176       6.3024      0.00000
    177       6.5867      0.00000
    178       6.6057      0.00000
    179       6.7466      0.00000
    180       6.8545      0.00000
    181       6.9326      0.00000
    182       7.0520      0.00000
    183       7.1395      0.00000
    184       7.2963      0.00000
    185       7.4432      0.00000
    186       7.5843      0.00000
    187       7.6261      0.00000
    188       7.8734      0.00000
    189       7.9651      0.00000
    190       7.9942      0.00000
    191       8.1633      0.00000
    192       8.1972      0.00000
    193       8.3443      0.00000
    194       8.4214      0.00000
    195       8.4647      0.00000
    196       8.5288      0.00000
    197       8.6285      0.00000
    198       8.7012      0.00000
    199       8.7924      0.00000
    200       8.9017      0.00000
    201       9.0008      0.00000
    202       9.1249      0.00000
    203       9.1609      0.00000
    204       9.2223      0.00000
    205       9.2471      0.00000
    206       9.2983      0.00000
    207       9.3233      0.00000
    208       9.5384      0.00000
    209       9.6528      0.00000
    210       9.7176      0.00000
    211       9.9629      0.00000
    212      10.0208      0.00000
    213      10.0669      0.00000
    214      10.0994      0.00000
    215      10.1431      0.00000
    216      10.1593      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0362      2.00000
      2     -22.0079      2.00000
      3     -21.9319      2.00000
      4     -21.9229      2.00000
      5     -21.9001      2.00000
      6     -21.8917      2.00000
      7     -21.8285      2.00000
      8     -21.8231      2.00000
      9     -21.8064      2.00000
     10     -21.7985      2.00000
     11     -21.7882      2.00000
     12     -21.7732      2.00000
     13     -20.0373      2.00000
     14     -20.0339      2.00000
     15     -20.0320      2.00000
     16     -20.0316      2.00000
     17     -19.8132      2.00000
     18     -19.7783      2.00000
     19     -19.6555      2.00000
     20     -19.6464      2.00000
     21     -19.6370      2.00000
     22     -19.6319      2.00000
     23     -19.5342      2.00000
     24     -19.5295      2.00000
     25     -19.4984      2.00000
     26     -19.4775      2.00000
     27     -19.4728      2.00000
     28     -19.4704      2.00000
     29     -14.4686      2.00000
     30     -14.4666      2.00000
     31     -14.4637      2.00000
     32     -14.4627      2.00000
     33      -9.8453      2.00000
     34      -9.7946      2.00000
     35      -9.7738      2.00000
     36      -9.7072      2.00000
     37      -9.6740      2.00000
     38      -9.6375      2.00000
     39      -9.5734      2.00000
     40      -9.5271      2.00000
     41      -9.4220      2.00000
     42      -9.2921      2.00000
     43      -9.2450      2.00000
     44      -9.2044      2.00000
     45      -8.7078      2.00000
     46      -8.6971      2.00000
     47      -8.5784      2.00000
     48      -8.5753      2.00000
     49      -8.4448      2.00000
     50      -8.4299      2.00000
     51      -8.2662      2.00000
     52      -8.2587      2.00000
     53      -8.2118      2.00000
     54      -8.1840      2.00000
     55      -8.0534      2.00000
     56      -7.9374      2.00000
     57      -7.5542      2.00000
     58      -7.5181      2.00000
     59      -7.4888      2.00000
     60      -7.4621      2.00000
     61      -7.4223      2.00000
     62      -7.3785      2.00000
     63      -7.3587      2.00000
     64      -7.3416      2.00000
     65      -7.1016      2.00000
     66      -7.0997      2.00000
     67      -7.0732      2.00000
     68      -7.0374      2.00000
     69      -6.7310      2.00000
     70      -6.6756      2.00000
     71      -6.6719      2.00000
     72      -6.6214      2.00000
     73      -6.5968      2.00000
     74      -6.5832      2.00000
     75      -6.4887      2.00000
     76      -6.4864      2.00000
     77      -6.3044      2.00000
     78      -6.3009      2.00000
     79      -6.2249      2.00000
     80      -6.2180      2.00000
     81      -6.0014      2.00000
     82      -5.9199      2.00000
     83      -5.7781      2.00000
     84      -5.7510      2.00000
     85      -5.6534      2.00000
     86      -5.5905      2.00000
     87      -5.5786      2.00000
     88      -5.5456      2.00000
     89      -5.5096      2.00000
     90      -5.4606      2.00000
     91      -5.4112      2.00000
     92      -5.3725      2.00000
     93      -5.2123      2.00000
     94      -5.1967      2.00000
     95      -5.1003      2.00000
     96      -5.0972      2.00000
     97      -4.8514      2.00000
     98      -4.8305      2.00000
     99      -4.7704      2.00000
    100      -4.7231      2.00000
    101      -4.6754      2.00000
    102      -4.6622      2.00000
    103      -4.6112      2.00000
    104      -4.5612      2.00000
    105      -4.5467      2.00000
    106      -4.5114      2.00000
    107      -4.4841      2.00000
    108      -4.4483      2.00000
    109      -4.2614      2.00000
    110      -4.2396      2.00000
    111      -4.2049      2.00000
    112      -4.2020      2.00000
    113      -4.1583      2.00000
    114      -4.0597      2.00000
    115      -4.0567      2.00000
    116      -4.0016      2.00000
    117      -3.4908      2.00000
    118      -3.2132      2.00000
    119      -3.0638      2.00000
    120      -2.9915      2.00000
    121      -2.6192      2.00000
    122      -2.6132      2.00000
    123      -2.5445      2.00000
    124      -2.5337      2.00000
    125      -2.4463      2.00000
    126      -2.4229      2.00000
    127      -2.4097      2.00000
    128      -2.3028      2.00000
    129      -2.3018      2.00000
    130      -2.2636      2.00000
    131      -2.2494      2.00000
    132      -2.1935      2.00000
    133      -2.1828      2.00000
    134      -2.1643      2.00000
    135      -2.1162      2.00000
    136      -2.1045      2.00000
    137      -2.0174      2.00000
    138      -2.0161      2.00000
    139      -1.9462      2.00000
    140      -1.9214      2.00000
    141      -1.8351      2.00000
    142      -1.8173      2.00000
    143      -1.7745      2.00000
    144      -1.7210      2.00000
    145      -1.4760      2.00000
    146      -1.4471      2.00000
    147      -1.2742      2.00000
    148      -1.2674      2.00000
    149      -1.1778      2.00000
    150      -1.1459      2.00000
    151      -1.0644      2.00000
    152      -1.0278      2.00001
    153      -1.0062      2.00005
    154      -0.8850      2.01512
    155      -0.8646      2.02786
    156      -0.8229      2.06384
    157       3.5463      0.00000
    158       3.5712      0.00000
    159       3.7200      0.00000
    160       3.7605      0.00000
    161       3.8020      0.00000
    162       3.8595      0.00000
    163       3.9213      0.00000
    164       3.9590      0.00000
    165       4.1965      0.00000
    166       4.2054      0.00000
    167       4.2891      0.00000
    168       4.3672      0.00000
    169       4.9111      0.00000
    170       5.3503      0.00000
    171       5.5840      0.00000
    172       5.7679      0.00000
    173       6.0291      0.00000
    174       6.1448      0.00000
    175       6.1584      0.00000
    176       6.3173      0.00000
    177       6.3380      0.00000
    178       6.4101      0.00000
    179       6.5727      0.00000
    180       6.7104      0.00000
    181       6.9481      0.00000
    182       6.9758      0.00000
    183       7.1225      0.00000
    184       7.1966      0.00000
    185       7.6627      0.00000
    186       7.6812      0.00000
    187       7.8119      0.00000
    188       7.9213      0.00000
    189       7.9337      0.00000
    190       8.0561      0.00000
    191       8.0914      0.00000
    192       8.1274      0.00000
    193       8.2230      0.00000
    194       8.2393      0.00000
    195       8.3934      0.00000
    196       8.5068      0.00000
    197       8.5399      0.00000
    198       8.6673      0.00000
    199       8.8123      0.00000
    200       8.8998      0.00000
    201       8.9019      0.00000
    202       9.0820      0.00000
    203       9.1806      0.00000
    204       9.2047      0.00000
    205       9.2524      0.00000
    206       9.4718      0.00000
    207       9.5540      0.00000
    208       9.6822      0.00000
    209       9.7517      0.00000
    210       9.8037      0.00000
    211       9.8842      0.00000
    212       9.9219      0.00000
    213       9.9912      0.00000
    214      10.0893      0.00000
    215      10.1249      0.00000
    216      10.2171      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0140      2.00000
      2     -21.9909      2.00000
      3     -21.9621      2.00000
      4     -21.9475      2.00000
      5     -21.8779      2.00000
      6     -21.8727      2.00000
      7     -21.8420      2.00000
      8     -21.8346      2.00000
      9     -21.8118      2.00000
     10     -21.8005      2.00000
     11     -21.7849      2.00000
     12     -21.7747      2.00000
     13     -20.0363      2.00000
     14     -20.0341      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.7784      2.00000
     18     -19.7493      2.00000
     19     -19.6999      2.00000
     20     -19.6826      2.00000
     21     -19.6021      2.00000
     22     -19.6009      2.00000
     23     -19.5467      2.00000
     24     -19.5443      2.00000
     25     -19.5057      2.00000
     26     -19.5001      2.00000
     27     -19.4678      2.00000
     28     -19.4637      2.00000
     29     -14.4678      2.00000
     30     -14.4655      2.00000
     31     -14.4642      2.00000
     32     -14.4634      2.00000
     33      -9.8357      2.00000
     34      -9.8054      2.00000
     35      -9.7554      2.00000
     36      -9.7168      2.00000
     37      -9.6377      2.00000
     38      -9.6261      2.00000
     39      -9.5852      2.00000
     40      -9.5595      2.00000
     41      -9.3846      2.00000
     42      -9.2987      2.00000
     43      -9.2659      2.00000
     44      -9.2211      2.00000
     45      -8.7185      2.00000
     46      -8.7064      2.00000
     47      -8.5852      2.00000
     48      -8.5763      2.00000
     49      -8.4120      2.00000
     50      -8.3605      2.00000
     51      -8.3030      2.00000
     52      -8.2785      2.00000
     53      -8.2105      2.00000
     54      -8.1346      2.00000
     55      -8.1134      2.00000
     56      -7.9865      2.00000
     57      -7.5383      2.00000
     58      -7.5191      2.00000
     59      -7.4925      2.00000
     60      -7.4695      2.00000
     61      -7.3985      2.00000
     62      -7.3751      2.00000
     63      -7.3626      2.00000
     64      -7.3445      2.00000
     65      -7.0974      2.00000
     66      -7.0905      2.00000
     67      -7.0768      2.00000
     68      -7.0472      2.00000
     69      -6.7528      2.00000
     70      -6.6878      2.00000
     71      -6.6805      2.00000
     72      -6.6444      2.00000
     73      -6.5742      2.00000
     74      -6.5544      2.00000
     75      -6.4766      2.00000
     76      -6.4293      2.00000
     77      -6.3216      2.00000
     78      -6.3087      2.00000
     79      -6.2448      2.00000
     80      -6.2019      2.00000
     81      -5.9878      2.00000
     82      -5.9259      2.00000
     83      -5.8106      2.00000
     84      -5.7785      2.00000
     85      -5.6411      2.00000
     86      -5.6081      2.00000
     87      -5.5716      2.00000
     88      -5.5371      2.00000
     89      -5.5029      2.00000
     90      -5.4843      2.00000
     91      -5.4168      2.00000
     92      -5.3651      2.00000
     93      -5.2244      2.00000
     94      -5.1638      2.00000
     95      -5.1191      2.00000
     96      -5.1047      2.00000
     97      -4.8877      2.00000
     98      -4.8293      2.00000
     99      -4.7766      2.00000
    100      -4.7375      2.00000
    101      -4.6963      2.00000
    102      -4.6686      2.00000
    103      -4.6236      2.00000
    104      -4.6120      2.00000
    105      -4.5831      2.00000
    106      -4.5127      2.00000
    107      -4.4617      2.00000
    108      -4.4248      2.00000
    109      -4.2656      2.00000
    110      -4.2478      2.00000
    111      -4.2389      2.00000
    112      -4.2157      2.00000
    113      -4.1138      2.00000
    114      -4.0398      2.00000
    115      -4.0104      2.00000
    116      -3.8803      2.00000
    117      -3.3346      2.00000
    118      -3.1313      2.00000
    119      -2.9339      2.00000
    120      -2.8802      2.00000
    121      -2.8053      2.00000
    122      -2.7656      2.00000
    123      -2.6239      2.00000
    124      -2.5361      2.00000
    125      -2.4787      2.00000
    126      -2.4230      2.00000
    127      -2.3664      2.00000
    128      -2.3331      2.00000
    129      -2.2977      2.00000
    130      -2.2728      2.00000
    131      -2.2428      2.00000
    132      -2.2120      2.00000
    133      -2.1743      2.00000
    134      -2.1123      2.00000
    135      -2.0778      2.00000
    136      -2.0485      2.00000
    137      -2.0136      2.00000
    138      -1.9904      2.00000
    139      -1.9606      2.00000
    140      -1.9293      2.00000
    141      -1.8607      2.00000
    142      -1.7999      2.00000
    143      -1.7549      2.00000
    144      -1.7372      2.00000
    145      -1.4819      2.00000
    146      -1.4476      2.00000
    147      -1.3465      2.00000
    148      -1.2882      2.00000
    149      -1.2331      2.00000
    150      -1.1690      2.00000
    151      -1.1334      2.00000
    152      -1.1053      2.00000
    153      -0.9556      2.00081
    154      -0.8924      2.01178
    155      -0.8298      2.05838
    156      -0.7751      2.02861
    157       3.5942      0.00000
    158       3.6378      0.00000
    159       3.7017      0.00000
    160       3.7605      0.00000
    161       3.8253      0.00000
    162       3.8723      0.00000
    163       3.9051      0.00000
    164       3.9480      0.00000
    165       4.1295      0.00000
    166       4.2149      0.00000
    167       4.2622      0.00000
    168       4.3311      0.00000
    169       5.0686      0.00000
    170       5.4358      0.00000
    171       5.5043      0.00000
    172       5.7120      0.00000
    173       5.8466      0.00000
    174       5.9913      0.00000
    175       6.0465      0.00000
    176       6.1666      0.00000
    177       6.3462      0.00000
    178       6.3979      0.00000
    179       6.4610      0.00000
    180       6.6040      0.00000
    181       7.0550      0.00000
    182       7.1063      0.00000
    183       7.2682      0.00000
    184       7.3400      0.00000
    185       7.6651      0.00000
    186       7.7632      0.00000
    187       7.8539      0.00000
    188       7.9516      0.00000
    189       8.0369      0.00000
    190       8.0698      0.00000
    191       8.1404      0.00000
    192       8.2213      0.00000
    193       8.3411      0.00000
    194       8.3690      0.00000
    195       8.4284      0.00000
    196       8.4790      0.00000
    197       8.6130      0.00000
    198       8.6655      0.00000
    199       8.8270      0.00000
    200       8.9426      0.00000
    201       9.0520      0.00000
    202       9.1140      0.00000
    203       9.1663      0.00000
    204       9.2744      0.00000
    205       9.3036      0.00000
    206       9.4101      0.00000
    207       9.5108      0.00000
    208       9.5726      0.00000
    209       9.6620      0.00000
    210       9.7457      0.00000
    211       9.8144      0.00000
    212       9.8992      0.00000
    213       9.9871      0.00000
    214      10.0331      0.00000
    215      10.1092      0.00000
    216      10.1507      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0408      2.00000
      2     -22.0017      2.00000
      3     -21.9797      2.00000
      4     -21.9555      2.00000
      5     -21.8553      2.00000
      6     -21.8517      2.00000
      7     -21.8338      2.00000
      8     -21.8288      2.00000
      9     -21.8064      2.00000
     10     -21.7988      2.00000
     11     -21.7811      2.00000
     12     -21.7709      2.00000
     13     -20.0396      2.00000
     14     -20.0349      2.00000
     15     -20.0335      2.00000
     16     -20.0319      2.00000
     17     -19.8038      2.00000
     18     -19.7603      2.00000
     19     -19.7130      2.00000
     20     -19.6908      2.00000
     21     -19.5779      2.00000
     22     -19.5601      2.00000
     23     -19.5494      2.00000
     24     -19.5411      2.00000
     25     -19.5146      2.00000
     26     -19.4884      2.00000
     27     -19.4730      2.00000
     28     -19.4709      2.00000
     29     -14.4687      2.00000
     30     -14.4665      2.00000
     31     -14.4639      2.00000
     32     -14.4626      2.00000
     33      -9.9209      2.00000
     34      -9.8912      2.00000
     35      -9.8388      2.00000
     36      -9.8101      2.00000
     37      -9.7191      2.00000
     38      -9.6563      2.00000
     39      -9.6430      2.00000
     40      -9.6177      2.00000
     41      -9.2395      2.00000
     42      -9.1818      2.00000
     43      -9.0581      2.00000
     44      -9.0246      2.00000
     45      -8.6123      2.00000
     46      -8.6031      2.00000
     47      -8.5884      2.00000
     48      -8.5785      2.00000
     49      -8.4775      2.00000
     50      -8.4188      2.00000
     51      -8.3016      2.00000
     52      -8.2597      2.00000
     53      -8.2435      2.00000
     54      -8.1906      2.00000
     55      -8.1111      2.00000
     56      -7.9647      2.00000
     57      -7.5908      2.00000
     58      -7.5271      2.00000
     59      -7.4516      2.00000
     60      -7.4181      2.00000
     61      -7.4177      2.00000
     62      -7.3907      2.00000
     63      -7.3864      2.00000
     64      -7.3541      2.00000
     65      -7.1431      2.00000
     66      -7.1298      2.00000
     67      -7.0800      2.00000
     68      -7.0576      2.00000
     69      -6.7837      2.00000
     70      -6.7307      2.00000
     71      -6.6842      2.00000
     72      -6.6375      2.00000
     73      -6.5884      2.00000
     74      -6.5628      2.00000
     75      -6.4220      2.00000
     76      -6.3956      2.00000
     77      -6.3056      2.00000
     78      -6.2464      2.00000
     79      -6.2123      2.00000
     80      -6.1384      2.00000
     81      -5.9822      2.00000
     82      -5.8483      2.00000
     83      -5.8421      2.00000
     84      -5.7258      2.00000
     85      -5.6899      2.00000
     86      -5.6160      2.00000
     87      -5.5818      2.00000
     88      -5.5554      2.00000
     89      -5.5072      2.00000
     90      -5.4907      2.00000
     91      -5.4288      2.00000
     92      -5.4168      2.00000
     93      -5.1945      2.00000
     94      -5.1613      2.00000
     95      -5.1481      2.00000
     96      -5.0745      2.00000
     97      -4.8646      2.00000
     98      -4.8106      2.00000
     99      -4.7852      2.00000
    100      -4.6894      2.00000
    101      -4.6785      2.00000
    102      -4.6259      2.00000
    103      -4.6233      2.00000
    104      -4.5679      2.00000
    105      -4.5645      2.00000
    106      -4.5104      2.00000
    107      -4.4940      2.00000
    108      -4.4367      2.00000
    109      -4.2500      2.00000
    110      -4.2279      2.00000
    111      -4.1582      2.00000
    112      -4.1429      2.00000
    113      -4.1027      2.00000
    114      -4.0438      2.00000
    115      -4.0225      2.00000
    116      -3.9770      2.00000
    117      -3.6305      2.00000
    118      -3.2891      2.00000
    119      -3.2720      2.00000
    120      -3.1073      2.00000
    121      -2.6444      2.00000
    122      -2.6427      2.00000
    123      -2.5924      2.00000
    124      -2.5390      2.00000
    125      -2.4793      2.00000
    126      -2.4323      2.00000
    127      -2.3999      2.00000
    128      -2.3951      2.00000
    129      -2.3097      2.00000
    130      -2.2700      2.00000
    131      -2.2408      2.00000
    132      -2.1998      2.00000
    133      -2.1929      2.00000
    134      -2.1643      2.00000
    135      -2.1442      2.00000
    136      -2.1198      2.00000
    137      -2.0765      2.00000
    138      -2.0133      2.00000
    139      -1.9753      2.00000
    140      -1.8599      2.00000
    141      -1.8549      2.00000
    142      -1.7262      2.00000
    143      -1.6650      2.00000
    144      -1.6586      2.00000
    145      -1.3643      2.00000
    146      -1.2935      2.00000
    147      -1.2857      2.00000
    148      -1.2695      2.00000
    149      -1.1883      2.00000
    150      -1.1794      2.00000
    151      -1.0921      2.00000
    152      -1.0391      2.00001
    153      -0.9922      2.00011
    154      -0.9053      2.00737
    155      -0.8502      2.03986
    156      -0.8223      2.06430
    157       3.6015      0.00000
    158       3.6730      0.00000
    159       3.7452      0.00000
    160       3.8144      0.00000
    161       3.8478      0.00000
    162       3.8702      0.00000
    163       3.9487      0.00000
    164       3.9842      0.00000
    165       4.0921      0.00000
    166       4.1528      0.00000
    167       4.2199      0.00000
    168       4.3337      0.00000
    169       4.8239      0.00000
    170       5.2870      0.00000
    171       5.2951      0.00000
    172       5.6492      0.00000
    173       6.0299      0.00000
    174       6.0924      0.00000
    175       6.2623      0.00000
    176       6.3027      0.00000
    177       6.5861      0.00000
    178       6.6048      0.00000
    179       6.7464      0.00000
    180       6.8544      0.00000
    181       6.9329      0.00000
    182       7.0516      0.00000
    183       7.1403      0.00000
    184       7.2965      0.00000
    185       7.4428      0.00000
    186       7.5848      0.00000
    187       7.6258      0.00000
    188       7.8725      0.00000
    189       7.9654      0.00000
    190       7.9945      0.00000
    191       8.1632      0.00000
    192       8.1972      0.00000
    193       8.3447      0.00000
    194       8.4212      0.00000
    195       8.4654      0.00000
    196       8.5283      0.00000
    197       8.6288      0.00000
    198       8.7021      0.00000
    199       8.7913      0.00000
    200       8.9017      0.00000
    201       9.0015      0.00000
    202       9.1230      0.00000
    203       9.1609      0.00000
    204       9.2235      0.00000
    205       9.2473      0.00000
    206       9.2969      0.00000
    207       9.3231      0.00000
    208       9.5387      0.00000
    209       9.6538      0.00000
    210       9.7175      0.00000
    211       9.9645      0.00000
    212      10.0200      0.00000
    213      10.0670      0.00000
    214      10.0991      0.00000
    215      10.1434      0.00000
    216      10.1592      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0148      2.00000
      2     -21.9896      2.00000
      3     -21.9638      2.00000
      4     -21.9456      2.00000
      5     -21.8774      2.00000
      6     -21.8753      2.00000
      7     -21.8403      2.00000
      8     -21.8351      2.00000
      9     -21.8115      2.00000
     10     -21.8006      2.00000
     11     -21.7843      2.00000
     12     -21.7754      2.00000
     13     -20.0364      2.00000
     14     -20.0338      2.00000
     15     -20.0325      2.00000
     16     -20.0315      2.00000
     17     -19.7782      2.00000
     18     -19.7495      2.00000
     19     -19.6999      2.00000
     20     -19.6827      2.00000
     21     -19.6021      2.00000
     22     -19.6009      2.00000
     23     -19.5465      2.00000
     24     -19.5443      2.00000
     25     -19.5058      2.00000
     26     -19.5001      2.00000
     27     -19.4687      2.00000
     28     -19.4629      2.00000
     29     -14.4678      2.00000
     30     -14.4655      2.00000
     31     -14.4642      2.00000
     32     -14.4634      2.00000
     33      -9.8355      2.00000
     34      -9.8053      2.00000
     35      -9.7554      2.00000
     36      -9.7167      2.00000
     37      -9.6383      2.00000
     38      -9.6259      2.00000
     39      -9.5848      2.00000
     40      -9.5595      2.00000
     41      -9.3849      2.00000
     42      -9.2987      2.00000
     43      -9.2660      2.00000
     44      -9.2206      2.00000
     45      -8.7179      2.00000
     46      -8.7071      2.00000
     47      -8.5846      2.00000
     48      -8.5768      2.00000
     49      -8.4118      2.00000
     50      -8.3607      2.00000
     51      -8.3034      2.00000
     52      -8.2790      2.00000
     53      -8.2108      2.00000
     54      -8.1346      2.00000
     55      -8.1131      2.00000
     56      -7.9864      2.00000
     57      -7.5381      2.00000
     58      -7.5192      2.00000
     59      -7.4925      2.00000
     60      -7.4692      2.00000
     61      -7.3983      2.00000
     62      -7.3754      2.00000
     63      -7.3629      2.00000
     64      -7.3442      2.00000
     65      -7.0973      2.00000
     66      -7.0914      2.00000
     67      -7.0758      2.00000
     68      -7.0474      2.00000
     69      -6.7517      2.00000
     70      -6.6886      2.00000
     71      -6.6780      2.00000
     72      -6.6451      2.00000
     73      -6.5754      2.00000
     74      -6.5539      2.00000
     75      -6.4772      2.00000
     76      -6.4295      2.00000
     77      -6.3231      2.00000
     78      -6.3084      2.00000
     79      -6.2452      2.00000
     80      -6.2012      2.00000
     81      -5.9879      2.00000
     82      -5.9257      2.00000
     83      -5.8111      2.00000
     84      -5.7779      2.00000
     85      -5.6401      2.00000
     86      -5.6078      2.00000
     87      -5.5722      2.00000
     88      -5.5384      2.00000
     89      -5.5021      2.00000
     90      -5.4845      2.00000
     91      -5.4172      2.00000
     92      -5.3648      2.00000
     93      -5.2240      2.00000
     94      -5.1643      2.00000
     95      -5.1188      2.00000
     96      -5.1048      2.00000
     97      -4.8877      2.00000
     98      -4.8288      2.00000
     99      -4.7758      2.00000
    100      -4.7389      2.00000
    101      -4.6954      2.00000
    102      -4.6683      2.00000
    103      -4.6251      2.00000
    104      -4.6109      2.00000
    105      -4.5831      2.00000
    106      -4.5128      2.00000
    107      -4.4621      2.00000
    108      -4.4255      2.00000
    109      -4.2653      2.00000
    110      -4.2474      2.00000
    111      -4.2399      2.00000
    112      -4.2144      2.00000
    113      -4.1146      2.00000
    114      -4.0400      2.00000
    115      -4.0101      2.00000
    116      -3.8810      2.00000
    117      -3.3347      2.00000
    118      -3.1316      2.00000
    119      -2.9355      2.00000
    120      -2.8805      2.00000
    121      -2.8043      2.00000
    122      -2.7647      2.00000
    123      -2.6222      2.00000
    124      -2.5352      2.00000
    125      -2.4783      2.00000
    126      -2.4235      2.00000
    127      -2.3668      2.00000
    128      -2.3336      2.00000
    129      -2.2972      2.00000
    130      -2.2728      2.00000
    131      -2.2434      2.00000
    132      -2.2120      2.00000
    133      -2.1747      2.00000
    134      -2.1124      2.00000
    135      -2.0781      2.00000
    136      -2.0482      2.00000
    137      -2.0127      2.00000
    138      -1.9909      2.00000
    139      -1.9608      2.00000
    140      -1.9283      2.00000
    141      -1.8611      2.00000
    142      -1.8001      2.00000
    143      -1.7542      2.00000
    144      -1.7384      2.00000
    145      -1.4821      2.00000
    146      -1.4476      2.00000
    147      -1.3470      2.00000
    148      -1.2881      2.00000
    149      -1.2337      2.00000
    150      -1.1686      2.00000
    151      -1.1331      2.00000
    152      -1.1045      2.00000
    153      -0.9572      2.00075
    154      -0.8921      2.01191
    155      -0.8306      2.05767
    156      -0.7737      2.02416
    157       3.5936      0.00000
    158       3.6405      0.00000
    159       3.6980      0.00000
    160       3.7614      0.00000
    161       3.8245      0.00000
    162       3.8754      0.00000
    163       3.9029      0.00000
    164       3.9486      0.00000
    165       4.1307      0.00000
    166       4.2138      0.00000
    167       4.2616      0.00000
    168       4.3314      0.00000
    169       5.0684      0.00000
    170       5.4364      0.00000
    171       5.5040      0.00000
    172       5.7120      0.00000
    173       5.8476      0.00000
    174       5.9895      0.00000
    175       6.0476      0.00000
    176       6.1662      0.00000
    177       6.3466      0.00000
    178       6.3976      0.00000
    179       6.4606      0.00000
    180       6.6040      0.00000
    181       7.0562      0.00000
    182       7.1060      0.00000
    183       7.2676      0.00000
    184       7.3402      0.00000
    185       7.6644      0.00000
    186       7.7643      0.00000
    187       7.8532      0.00000
    188       7.9512      0.00000
    189       8.0366      0.00000
    190       8.0690      0.00000
    191       8.1402      0.00000
    192       8.2217      0.00000
    193       8.3414      0.00000
    194       8.3696      0.00000
    195       8.4293      0.00000
    196       8.4789      0.00000
    197       8.6136      0.00000
    198       8.6651      0.00000
    199       8.8271      0.00000
    200       8.9435      0.00000
    201       9.0495      0.00000
    202       9.1127      0.00000
    203       9.1683      0.00000
    204       9.2747      0.00000
    205       9.3033      0.00000
    206       9.4124      0.00000
    207       9.5115      0.00000
    208       9.5721      0.00000
    209       9.6607      0.00000
    210       9.7459      0.00000
    211       9.8149      0.00000
    212       9.8982      0.00000
    213       9.9874      0.00000
    214      10.0330      0.00000
    215      10.1083      0.00000
    216      10.1507      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0362      2.00000
      2     -22.0077      2.00000
      3     -21.9319      2.00000
      4     -21.9230      2.00000
      5     -21.8997      2.00000
      6     -21.8922      2.00000
      7     -21.8290      2.00000
      8     -21.8227      2.00000
      9     -21.8058      2.00000
     10     -21.7988      2.00000
     11     -21.7884      2.00000
     12     -21.7732      2.00000
     13     -20.0374      2.00000
     14     -20.0335      2.00000
     15     -20.0323      2.00000
     16     -20.0316      2.00000
     17     -19.8132      2.00000
     18     -19.7783      2.00000
     19     -19.6555      2.00000
     20     -19.6464      2.00000
     21     -19.6368      2.00000
     22     -19.6322      2.00000
     23     -19.5339      2.00000
     24     -19.5302      2.00000
     25     -19.4979      2.00000
     26     -19.4776      2.00000
     27     -19.4728      2.00000
     28     -19.4705      2.00000
     29     -14.4686      2.00000
     30     -14.4666      2.00000
     31     -14.4636      2.00000
     32     -14.4627      2.00000
     33      -9.8452      2.00000
     34      -9.7951      2.00000
     35      -9.7742      2.00000
     36      -9.7059      2.00000
     37      -9.6740      2.00000
     38      -9.6375      2.00000
     39      -9.5740      2.00000
     40      -9.5269      2.00000
     41      -9.4222      2.00000
     42      -9.2921      2.00000
     43      -9.2453      2.00000
     44      -9.2041      2.00000
     45      -8.7081      2.00000
     46      -8.6972      2.00000
     47      -8.5782      2.00000
     48      -8.5748      2.00000
     49      -8.4445      2.00000
     50      -8.4301      2.00000
     51      -8.2649      2.00000
     52      -8.2593      2.00000
     53      -8.2131      2.00000
     54      -8.1835      2.00000
     55      -8.0534      2.00000
     56      -7.9375      2.00000
     57      -7.5542      2.00000
     58      -7.5181      2.00000
     59      -7.4889      2.00000
     60      -7.4618      2.00000
     61      -7.4224      2.00000
     62      -7.3788      2.00000
     63      -7.3582      2.00000
     64      -7.3419      2.00000
     65      -7.1019      2.00000
     66      -7.0995      2.00000
     67      -7.0726      2.00000
     68      -7.0378      2.00000
     69      -6.7315      2.00000
     70      -6.6756      2.00000
     71      -6.6710      2.00000
     72      -6.6214      2.00000
     73      -6.5963      2.00000
     74      -6.5842      2.00000
     75      -6.4885      2.00000
     76      -6.4868      2.00000
     77      -6.3047      2.00000
     78      -6.3001      2.00000
     79      -6.2252      2.00000
     80      -6.2180      2.00000
     81      -6.0017      2.00000
     82      -5.9199      2.00000
     83      -5.7773      2.00000
     84      -5.7512      2.00000
     85      -5.6531      2.00000
     86      -5.5921      2.00000
     87      -5.5772      2.00000
     88      -5.5455      2.00000
     89      -5.5106      2.00000
     90      -5.4603      2.00000
     91      -5.4111      2.00000
     92      -5.3723      2.00000
     93      -5.2126      2.00000
     94      -5.1965      2.00000
     95      -5.1000      2.00000
     96      -5.0974      2.00000
     97      -4.8522      2.00000
     98      -4.8298      2.00000
     99      -4.7709      2.00000
    100      -4.7222      2.00000
    101      -4.6756      2.00000
    102      -4.6618      2.00000
    103      -4.6123      2.00000
    104      -4.5602      2.00000
    105      -4.5470      2.00000
    106      -4.5114      2.00000
    107      -4.4848      2.00000
    108      -4.4483      2.00000
    109      -4.2602      2.00000
    110      -4.2398      2.00000
    111      -4.2059      2.00000
    112      -4.2010      2.00000
    113      -4.1591      2.00000
    114      -4.0596      2.00000
    115      -4.0574      2.00000
    116      -4.0010      2.00000
    117      -3.4909      2.00000
    118      -3.2128      2.00000
    119      -3.0636      2.00000
    120      -2.9921      2.00000
    121      -2.6189      2.00000
    122      -2.6130      2.00000
    123      -2.5442      2.00000
    124      -2.5351      2.00000
    125      -2.4464      2.00000
    126      -2.4227      2.00000
    127      -2.4090      2.00000
    128      -2.3031      2.00000
    129      -2.3018      2.00000
    130      -2.2635      2.00000
    131      -2.2490      2.00000
    132      -2.1931      2.00000
    133      -2.1835      2.00000
    134      -2.1641      2.00000
    135      -2.1166      2.00000
    136      -2.1045      2.00000
    137      -2.0170      2.00000
    138      -2.0164      2.00000
    139      -1.9463      2.00000
    140      -1.9216      2.00000
    141      -1.8351      2.00000
    142      -1.8175      2.00000
    143      -1.7743      2.00000
    144      -1.7211      2.00000
    145      -1.4757      2.00000
    146      -1.4464      2.00000
    147      -1.2750      2.00000
    148      -1.2673      2.00000
    149      -1.1789      2.00000
    150      -1.1449      2.00000
    151      -1.0641      2.00000
    152      -1.0278      2.00001
    153      -1.0066      2.00005
    154      -0.8850      2.01514
    155      -0.8640      2.02837
    156      -0.8233      2.06353
    157       3.5462      0.00000
    158       3.5713      0.00000
    159       3.7210      0.00000
    160       3.7589      0.00000
    161       3.8019      0.00000
    162       3.8601      0.00000
    163       3.9230      0.00000
    164       3.9574      0.00000
    165       4.1954      0.00000
    166       4.2066      0.00000
    167       4.2892      0.00000
    168       4.3671      0.00000
    169       4.9115      0.00000
    170       5.3494      0.00000
    171       5.5843      0.00000
    172       5.7683      0.00000
    173       6.0297      0.00000
    174       6.1453      0.00000
    175       6.1571      0.00000
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    178       6.4121      0.00000
    179       6.5729      0.00000
    180       6.7100      0.00000
    181       6.9488      0.00000
    182       6.9755      0.00000
    183       7.1222      0.00000
    184       7.1969      0.00000
    185       7.6634      0.00000
    186       7.6809      0.00000
    187       7.8116      0.00000
    188       7.9211      0.00000
    189       7.9334      0.00000
    190       8.0566      0.00000
    191       8.0918      0.00000
    192       8.1275      0.00000
    193       8.2223      0.00000
    194       8.2396      0.00000
    195       8.3932      0.00000
    196       8.5067      0.00000
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    198       8.6661      0.00000
    199       8.8137      0.00000
    200       8.8980      0.00000
    201       8.9010      0.00000
    202       9.0843      0.00000
    203       9.1807      0.00000
    204       9.2034      0.00000
    205       9.2532      0.00000
    206       9.4723      0.00000
    207       9.5552      0.00000
    208       9.6813      0.00000
    209       9.7507      0.00000
    210       9.8041      0.00000
    211       9.8838      0.00000
    212       9.9214      0.00000
    213       9.9914      0.00000
    214      10.0895      0.00000
    215      10.1241      0.00000
    216      10.2173      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0149      2.00000
      2     -21.9893      2.00000
      3     -21.9638      2.00000
      4     -21.9458      2.00000
      5     -21.8770      2.00000
      6     -21.8754      2.00000
      7     -21.8421      2.00000
      8     -21.8336      2.00000
      9     -21.8113      2.00000
     10     -21.8008      2.00000
     11     -21.7845      2.00000
     12     -21.7753      2.00000
     13     -20.0364      2.00000
     14     -20.0336      2.00000
     15     -20.0325      2.00000
     16     -20.0316      2.00000
     17     -19.7782      2.00000
     18     -19.7496      2.00000
     19     -19.6998      2.00000
     20     -19.6828      2.00000
     21     -19.6023      2.00000
     22     -19.6007      2.00000
     23     -19.5470      2.00000
     24     -19.5439      2.00000
     25     -19.5055      2.00000
     26     -19.5003      2.00000
     27     -19.4687      2.00000
     28     -19.4629      2.00000
     29     -14.4678      2.00000
     30     -14.4655      2.00000
     31     -14.4642      2.00000
     32     -14.4634      2.00000
     33      -9.8353      2.00000
     34      -9.8058      2.00000
     35      -9.7563      2.00000
     36      -9.7152      2.00000
     37      -9.6381      2.00000
     38      -9.6260      2.00000
     39      -9.5854      2.00000
     40      -9.5595      2.00000
     41      -9.3850      2.00000
     42      -9.2993      2.00000
     43      -9.2659      2.00000
     44      -9.2202      2.00000
     45      -8.7180      2.00000
     46      -8.7074      2.00000
     47      -8.5845      2.00000
     48      -8.5763      2.00000
     49      -8.4121      2.00000
     50      -8.3599      2.00000
     51      -8.3046      2.00000
     52      -8.2774      2.00000
     53      -8.2122      2.00000
     54      -8.1343      2.00000
     55      -8.1129      2.00000
     56      -7.9864      2.00000
     57      -7.5382      2.00000
     58      -7.5193      2.00000
     59      -7.4923      2.00000
     60      -7.4693      2.00000
     61      -7.3981      2.00000
     62      -7.3757      2.00000
     63      -7.3628      2.00000
     64      -7.3444      2.00000
     65      -7.0975      2.00000
     66      -7.0909      2.00000
     67      -7.0756      2.00000
     68      -7.0479      2.00000
     69      -6.7520      2.00000
     70      -6.6885      2.00000
     71      -6.6773      2.00000
     72      -6.6449      2.00000
     73      -6.5754      2.00000
     74      -6.5550      2.00000
     75      -6.4761      2.00000
     76      -6.4306      2.00000
     77      -6.3221      2.00000
     78      -6.3090      2.00000
     79      -6.2450      2.00000
     80      -6.2013      2.00000
     81      -5.9880      2.00000
     82      -5.9258      2.00000
     83      -5.8109      2.00000
     84      -5.7777      2.00000
     85      -5.6408      2.00000
     86      -5.6060      2.00000
     87      -5.5734      2.00000
     88      -5.5393      2.00000
     89      -5.5026      2.00000
     90      -5.4838      2.00000
     91      -5.4166      2.00000
     92      -5.3650      2.00000
     93      -5.2237      2.00000
     94      -5.1643      2.00000
     95      -5.1187      2.00000
     96      -5.1052      2.00000
     97      -4.8878      2.00000
     98      -4.8295      2.00000
     99      -4.7745      2.00000
    100      -4.7382      2.00000
    101      -4.6962      2.00000
    102      -4.6684      2.00000
    103      -4.6254      2.00000
    104      -4.6117      2.00000
    105      -4.5823      2.00000
    106      -4.5131      2.00000
    107      -4.4621      2.00000
    108      -4.4254      2.00000
    109      -4.2648      2.00000
    110      -4.2463      2.00000
    111      -4.2400      2.00000
    112      -4.2154      2.00000
    113      -4.1152      2.00000
    114      -4.0400      2.00000
    115      -4.0100      2.00000
    116      -3.8808      2.00000
    117      -3.3346      2.00000
    118      -3.1313      2.00000
    119      -2.9354      2.00000
    120      -2.8815      2.00000
    121      -2.8042      2.00000
    122      -2.7645      2.00000
    123      -2.6222      2.00000
    124      -2.5354      2.00000
    125      -2.4785      2.00000
    126      -2.4234      2.00000
    127      -2.3661      2.00000
    128      -2.3335      2.00000
    129      -2.2974      2.00000
    130      -2.2730      2.00000
    131      -2.2432      2.00000
    132      -2.2123      2.00000
    133      -2.1740      2.00000
    134      -2.1127      2.00000
    135      -2.0786      2.00000
    136      -2.0482      2.00000
    137      -2.0127      2.00000
    138      -1.9911      2.00000
    139      -1.9607      2.00000
    140      -1.9270      2.00000
    141      -1.8616      2.00000
    142      -1.8004      2.00000
    143      -1.7543      2.00000
    144      -1.7386      2.00000
    145      -1.4821      2.00000
    146      -1.4471      2.00000
    147      -1.3471      2.00000
    148      -1.2881      2.00000
    149      -1.2335      2.00000
    150      -1.1682      2.00000
    151      -1.1348      2.00000
    152      -1.1046      2.00000
    153      -0.9553      2.00082
    154      -0.8916      2.01213
    155      -0.8319      2.05657
    156      -0.7737      2.02412
    157       3.5935      0.00000
    158       3.6401      0.00000
    159       3.6991      0.00000
    160       3.7611      0.00000
    161       3.8232      0.00000
    162       3.8751      0.00000
    163       3.9051      0.00000
    164       3.9480      0.00000
    165       4.1291      0.00000
    166       4.2146      0.00000
    167       4.2630      0.00000
    168       4.3305      0.00000
    169       5.0687      0.00000
    170       5.4369      0.00000
    171       5.5030      0.00000
    172       5.7118      0.00000
    173       5.8477      0.00000
    174       5.9909      0.00000
    175       6.0467      0.00000
    176       6.1657      0.00000
    177       6.3456      0.00000
    178       6.3977      0.00000
    179       6.4615      0.00000
    180       6.6043      0.00000
    181       7.0564      0.00000
    182       7.1051      0.00000
    183       7.2687      0.00000
    184       7.3396      0.00000
    185       7.6648      0.00000
    186       7.7634      0.00000
    187       7.8534      0.00000
    188       7.9520      0.00000
    189       8.0371      0.00000
    190       8.0695      0.00000
    191       8.1403      0.00000
    192       8.2205      0.00000
    193       8.3414      0.00000
    194       8.3697      0.00000
    195       8.4288      0.00000
    196       8.4790      0.00000
    197       8.6123      0.00000
    198       8.6652      0.00000
    199       8.8271      0.00000
    200       8.9444      0.00000
    201       9.0499      0.00000
    202       9.1135      0.00000
    203       9.1673      0.00000
    204       9.2747      0.00000
    205       9.3037      0.00000
    206       9.4126      0.00000
    207       9.5092      0.00000
    208       9.5719      0.00000
    209       9.6622      0.00000
    210       9.7461      0.00000
    211       9.8152      0.00000
    212       9.8994      0.00000
    213       9.9863      0.00000
    214      10.0331      0.00000
    215      10.1080      0.00000
    216      10.1513      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0140      2.00000
      2     -21.9909      2.00000
      3     -21.9618      2.00000
      4     -21.9478      2.00000
      5     -21.8766      2.00000
      6     -21.8740      2.00000
      7     -21.8420      2.00000
      8     -21.8347      2.00000
      9     -21.8117      2.00000
     10     -21.8005      2.00000
     11     -21.7850      2.00000
     12     -21.7747      2.00000
     13     -20.0365      2.00000
     14     -20.0336      2.00000
     15     -20.0323      2.00000
     16     -20.0317      2.00000
     17     -19.7783      2.00000
     18     -19.7494      2.00000
     19     -19.6999      2.00000
     20     -19.6826      2.00000
     21     -19.6022      2.00000
     22     -19.6007      2.00000
     23     -19.5470      2.00000
     24     -19.5441      2.00000
     25     -19.5054      2.00000
     26     -19.5003      2.00000
     27     -19.4678      2.00000
     28     -19.4637      2.00000
     29     -14.4678      2.00000
     30     -14.4655      2.00000
     31     -14.4642      2.00000
     32     -14.4634      2.00000
     33      -9.8353      2.00000
     34      -9.8063      2.00000
     35      -9.7559      2.00000
     36      -9.7153      2.00000
     37      -9.6378      2.00000
     38      -9.6262      2.00000
     39      -9.5855      2.00000
     40      -9.5591      2.00000
     41      -9.3849      2.00000
     42      -9.2990      2.00000
     43      -9.2661      2.00000
     44      -9.2205      2.00000
     45      -8.7191      2.00000
     46      -8.7064      2.00000
     47      -8.5846      2.00000
     48      -8.5762      2.00000
     49      -8.4108      2.00000
     50      -8.3624      2.00000
     51      -8.3033      2.00000
     52      -8.2777      2.00000
     53      -8.2106      2.00000
     54      -8.1347      2.00000
     55      -8.1132      2.00000
     56      -7.9865      2.00000
     57      -7.5384      2.00000
     58      -7.5190      2.00000
     59      -7.4927      2.00000
     60      -7.4692      2.00000
     61      -7.3986      2.00000
     62      -7.3752      2.00000
     63      -7.3629      2.00000
     64      -7.3444      2.00000
     65      -7.0981      2.00000
     66      -7.0904      2.00000
     67      -7.0757      2.00000
     68      -7.0477      2.00000
     69      -6.7533      2.00000
     70      -6.6882      2.00000
     71      -6.6779      2.00000
     72      -6.6462      2.00000
     73      -6.5743      2.00000
     74      -6.5546      2.00000
     75      -6.4764      2.00000
     76      -6.4289      2.00000
     77      -6.3218      2.00000
     78      -6.3088      2.00000
     79      -6.2447      2.00000
     80      -6.2019      2.00000
     81      -5.9881      2.00000
     82      -5.9262      2.00000
     83      -5.8098      2.00000
     84      -5.7784      2.00000
     85      -5.6408      2.00000
     86      -5.6075      2.00000
     87      -5.5727      2.00000
     88      -5.5381      2.00000
     89      -5.5022      2.00000
     90      -5.4847      2.00000
     91      -5.4166      2.00000
     92      -5.3651      2.00000
     93      -5.2237      2.00000
     94      -5.1642      2.00000
     95      -5.1192      2.00000
     96      -5.1045      2.00000
     97      -4.8878      2.00000
     98      -4.8298      2.00000
     99      -4.7759      2.00000
    100      -4.7368      2.00000
    101      -4.6964      2.00000
    102      -4.6693      2.00000
    103      -4.6237      2.00000
    104      -4.6128      2.00000
    105      -4.5825      2.00000
    106      -4.5125      2.00000
    107      -4.4619      2.00000
    108      -4.4249      2.00000
    109      -4.2642      2.00000
    110      -4.2472      2.00000
    111      -4.2402      2.00000
    112      -4.2159      2.00000
    113      -4.1141      2.00000
    114      -4.0401      2.00000
    115      -4.0105      2.00000
    116      -3.8798      2.00000
    117      -3.3344      2.00000
    118      -3.1315      2.00000
    119      -2.9341      2.00000
    120      -2.8803      2.00000
    121      -2.8055      2.00000
    122      -2.7654      2.00000
    123      -2.6227      2.00000
    124      -2.5374      2.00000
    125      -2.4779      2.00000
    126      -2.4239      2.00000
    127      -2.3657      2.00000
    128      -2.3337      2.00000
    129      -2.2973      2.00000
    130      -2.2729      2.00000
    131      -2.2435      2.00000
    132      -2.2122      2.00000
    133      -2.1740      2.00000
    134      -2.1126      2.00000
    135      -2.0778      2.00000
    136      -2.0484      2.00000
    137      -2.0136      2.00000
    138      -1.9904      2.00000
    139      -1.9607      2.00000
    140      -1.9284      2.00000
    141      -1.8613      2.00000
    142      -1.7994      2.00000
    143      -1.7546      2.00000
    144      -1.7380      2.00000
    145      -1.4808      2.00000
    146      -1.4480      2.00000
    147      -1.3469      2.00000
    148      -1.2884      2.00000
    149      -1.2324      2.00000
    150      -1.1689      2.00000
    151      -1.1344      2.00000
    152      -1.1053      2.00000
    153      -0.9554      2.00082
    154      -0.8920      2.01196
    155      -0.8299      2.05828
    156      -0.7752      2.02890
    157       3.5941      0.00000
    158       3.6384      0.00000
    159       3.7012      0.00000
    160       3.7592      0.00000
    161       3.8262      0.00000
    162       3.8758      0.00000
    163       3.9020      0.00000
    164       3.9475      0.00000
    165       4.1300      0.00000
    166       4.2153      0.00000
    167       4.2617      0.00000
    168       4.3311      0.00000
    169       5.0688      0.00000
    170       5.4364      0.00000
    171       5.5032      0.00000
    172       5.7111      0.00000
    173       5.8474      0.00000
    174       5.9925      0.00000
    175       6.0464      0.00000
    176       6.1662      0.00000
    177       6.3456      0.00000
    178       6.3965      0.00000
    179       6.4626      0.00000
    180       6.6036      0.00000
    181       7.0564      0.00000
    182       7.1056      0.00000
    183       7.2680      0.00000
    184       7.3404      0.00000
    185       7.6655      0.00000
    186       7.7629      0.00000
    187       7.8535      0.00000
    188       7.9510      0.00000
    189       8.0368      0.00000
    190       8.0700      0.00000
    191       8.1405      0.00000
    192       8.2211      0.00000
    193       8.3410      0.00000
    194       8.3691      0.00000
    195       8.4283      0.00000
    196       8.4793      0.00000
    197       8.6134      0.00000
    198       8.6648      0.00000
    199       8.8272      0.00000
    200       8.9419      0.00000
    201       9.0506      0.00000
    202       9.1144      0.00000
    203       9.1680      0.00000
    204       9.2738      0.00000
    205       9.3037      0.00000
    206       9.4123      0.00000
    207       9.5104      0.00000
    208       9.5708      0.00000
    209       9.6625      0.00000
    210       9.7458      0.00000
    211       9.8146      0.00000
    212       9.8994      0.00000
    213       9.9855      0.00000
    214      10.0341      0.00000
    215      10.1081      0.00000
    216      10.1517      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.036   0.031  -0.127  -0.046  -0.039
-15.842  19.379  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.624   0.022   0.094
  0.036  -0.046  -0.017  -9.408  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.482
 -0.127   0.162  11.624   0.022   0.094 -14.097  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.914  -0.054
 -0.039   0.049   0.094   0.040  11.482  -0.126  -0.054 -13.906
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.571   3.560   0.000   5.131
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.132
 18        1.570   3.562   0.000   5.132
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.873   1.704   0.000   2.577
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.393   9.916  10.688
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.259  39.664 249.865

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.75: real time    3.75
    STRESS:  cpu time    7.54: real time    7.55
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3836.57496 -2963.77881 -3818.25330    -1.17524     0.16182     1.28252
  Hartree  3195.80708  3661.51153  3275.87300    -0.45873     0.18723     0.55989
  E(xc)   -1437.38909 -1434.98664 -1436.86420    -0.00187     0.00096     0.00126
  Local   -3192.81582 -4501.70027 -3311.16513     1.55937    -0.37065    -1.69761
  n-local  -948.30261  -979.38450  -965.25231    -0.01174    -0.00713    -0.00265
  augment   313.69575   319.29101   317.87211     0.00801     0.00350    -0.00581
  Kinetic  5261.13199  5254.00456  5293.40134     0.18176     0.00645    -0.09940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.74608     0.15062     0.80525     0.10157    -0.01782     0.03821
  in kB       1.56430     0.31581     1.68837     0.21296    -0.03736     0.08011
  external pressure =        1.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.908E+02 -.114E+03   -.884E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.830E-04 0.921E-03 -.165E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.661E-03 0.660E-03 0.882E-03
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 -----------------------------------------------------------------------------------------------
   -.402E+00 -.951E-02 -.869E+02   -.959E-13 -.245E-12 0.253E-12   0.408E+00 0.143E-01 0.867E+02   -.494E-02 -.373E-02 -.408E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.012847     -0.008345      0.003765
      5.85174      4.41008      7.77832         0.008791     -0.000303      0.002813
      7.23227      0.58482      2.05292        -0.007848     -0.001225      0.002631
      1.49040      7.06570      7.77832         0.008084      0.001269      0.002634
      1.17849      1.78907      2.03720        -0.005509      0.003075      0.001064
      7.54419      5.86146      7.76259         0.002360     -0.006133      0.002883
      5.53982      2.03619      2.03720        -0.001187     -0.006844      0.002824
      3.18285      5.61433      7.76259         0.001734      0.007065      0.001929
      3.88750      5.57285      0.47905        -0.143497      0.136072      0.020168
      4.83517      2.07017      6.20445         0.001633     -0.001607     -0.000953
      8.24884      5.89543      0.47905         0.002653      0.001417     -0.001492
      0.47384      1.75509      6.20445         0.001339      0.001008     -0.001872
      2.19921      7.04183      0.44383         0.056982     -0.028332     -0.007710
      6.52346      0.60869      6.16923        -0.002760      0.000016     -0.000758
      6.56055      4.43396      0.44383         0.008672      0.002616      0.000287
      2.16213      3.21657      6.16923        -0.003395     -0.000579     -0.001393
      4.95944      4.93485      3.06032         0.003336     -0.004995     -0.000144
      3.76324      2.71567      8.78572        -0.003042      0.001835     -0.009986
      0.59810      6.54093      3.06032         0.002287      0.004537     -0.007481
      8.12457      1.10959      8.78572        -0.001935     -0.004868     -0.004836
      4.40000      4.87738      5.22096        -0.001021     -0.006120      0.004154
      4.32268      2.77314     10.94636         0.000264      0.001338     -0.003649
      0.03866      6.59841      5.22096         0.000113      0.006210      0.002315
      8.68401      1.05212     10.94636         0.001555     -0.006847      0.003406
      2.37244      2.12406      1.73943         0.017802     -0.010455     -0.011770
      6.35023      5.52646      7.46483        -0.015190      0.015776     -0.013911
      6.73378      1.70120      1.73943         0.013320      0.017072     -0.013540
      1.98889      5.94933      7.46483        -0.013965     -0.016882     -0.014189
      2.81168      6.04831      0.95156         0.082149     -0.096190     -0.019022
      5.91099      1.60222      6.67695         0.004824      0.007837      0.012882
      7.17302      5.42748      0.95156        -0.008480      0.003472      0.012471
      1.54966      2.22304      6.67695         0.005954     -0.007185      0.013397
      4.70718      4.30298      4.13649         0.000331      0.016195      0.002628
      4.01549      3.34754      9.86189         0.002497     -0.014878      0.009300
      0.34584      7.17281      4.13649        -0.001048     -0.013889      0.006056
      8.37683      0.47772      9.86189         0.000406      0.014191      0.003180
      2.98832      1.39735      1.17067        -0.000427      0.002879      0.001191
      5.73435      6.25318      6.89606         0.000958     -0.002236      0.001053
      7.34966      2.42791      1.17067        -0.001022     -0.002057      0.001066
      1.37301      5.22261      6.89606         0.001005      0.002180      0.001040
      2.37727      5.57205      1.85315         0.000586      0.010585      0.003991
      6.34540      2.07847      7.57855        -0.000362     -0.001062     -0.000523
      6.73861      5.90374      1.85315         0.000359     -0.001137     -0.000375
      1.98406      1.74679      7.57855        -0.000214      0.001235     -0.000546
      4.76269      3.19589      4.11436        -0.000183      0.000932     -0.001235
      3.95998      4.45464      9.83976         0.000338     -0.001902     -0.000710
      0.40136      0.62937      4.11436        -0.000169     -0.001007     -0.001243
      8.32132      7.02115      9.83976         0.000098      0.000868     -0.001291
      0.71609      4.85159      3.46300        -0.000648      0.002019      0.001428
      8.00658      2.79893      9.18840         0.000713     -0.001961      0.001419
      5.07743      6.62420      3.46300        -0.000783     -0.003298      0.001446
      3.64524      1.02633      9.18840         0.000736      0.004464      0.001053
      0.74117      3.15247      3.13074        -0.002689      0.007658      0.007824
      7.98150      4.49805      8.85614         0.002828     -0.007751      0.007897
      5.10251      0.67279      3.13074        -0.002769     -0.007312      0.007930
      3.62016      6.97773      8.85614         0.002569      0.006549      0.007267
      1.38574      3.72703      4.60455        -0.002631      0.002678     -0.007011
      7.33694      3.92350     10.32994         0.002390     -0.002627     -0.006638
      5.74708      0.09823      4.60455        -0.002768     -0.002698     -0.007008
      2.97560      7.55229     10.32994         0.003929      0.004030     -0.010374
      7.95018      4.68042      4.99747         0.003502     -0.003913     -0.001619
      0.77249      2.97011     10.72287        -0.003417      0.004272     -0.001507
      3.58884      6.79537      4.99747         0.003686      0.003647     -0.001637
      5.13383      0.85515     10.72287        -0.003793     -0.002369     -0.001231
      8.13240      3.03149      5.17369        -0.000672      0.006773     -0.003880
      0.59027      4.61903     10.89909         0.000681     -0.007311     -0.003861
      3.77106      0.79377      5.17369        -0.000656     -0.006741     -0.003917
      4.95161      6.85675     10.89909         0.003113      0.003293     -0.004242
      0.63090      3.88174      3.88237         0.009310     -0.005263     -0.001455
      8.09177      3.76879      9.60776        -0.009412      0.005135     -0.001524
      4.99224      7.59405      3.88237         0.009182      0.005661     -0.001339
      3.73043      0.05648      9.60776        -0.010942     -0.005983     -0.000251
      8.04581      3.79255      4.47702        -0.010606     -0.004165      0.003335
      0.67686      3.85797     10.20242         0.010517      0.004136      0.003408
      3.68447      0.03271      4.47702        -0.010508      0.004203      0.003669
      5.03820      7.61781     10.20242         0.007269     -0.007850      0.007533
      4.72373      3.82033      1.26521         0.003093     -0.011643      0.003782
      3.99894      3.83020      6.99060        -0.000574     -0.000880     -0.001234
      0.36239      0.00493      1.26521        -0.006300      0.002107      0.002275
      8.36028      7.64559      6.99060        -0.000677      0.000537     -0.002037
 -----------------------------------------------------------------------------------
    total drift:                                0.000945      0.001035     -0.158052


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62140827 eV

  energy  without entropy=     -482.63861177  energy(sigma->0) =     -482.62714277

 d Force =-0.3338625E-04[-0.204E-02, 0.197E-02]  d Energy =-0.2190444E-04-0.115E-04
 d Force =-0.1153110E+01[-0.117E+01,-0.113E+01]  d Ewald  =-0.1152980E+01-0.129E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  14/ 66
  Displacement:        2/  2
  Total:              28/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.92: real time    0.92
     LOOP+:  cpu time   46.32: real time   70.74


----------------------------------------- Iteration   30(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.01
     EDDAV:  cpu time    4.77: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.86: real time    4.87

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.5260210E-04  (-0.6185172E-01)
 number of electron     312.0020725 magnetization 
 augmentation part       51.5884649 magnetization 

 Broyden mixing:
  rms(total) = 0.13436E-01    rms(broyden)= 0.13384E-01
  rms(prec ) = 0.15242E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.01952648
  -Hartree energ DENC   =    -10133.30198432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33866993
  PAW double counting   =     28139.58638935   -28900.73703181
  entropy T*S    EENTRO =         0.01726953
  eigenvalues    EBANDS =     -2544.89434053
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62135585 eV

  energy without entropy =     -482.63862538  energy(sigma->0) =     -482.62711236


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.49: real time    5.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.58: real time    5.59

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.1925594E-03  (-0.5006099E-03)
 number of electron     312.0020725 magnetization 
 augmentation part       51.5882627 magnetization 

 Broyden mixing:
  rms(total) = 0.71737E-02    rms(broyden)= 0.71685E-02
  rms(prec ) = 0.82072E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5648
  1.5648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.01952648
  -Hartree energ DENC   =    -10133.43446797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34768772
  PAW double counting   =     28142.37172035   -28903.51601735
  entropy T*S    EENTRO =         0.01724865
  eigenvalues    EBANDS =     -2544.77739181
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62154841 eV

  energy without entropy =     -482.63879706  energy(sigma->0) =     -482.62729796


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.62: real time    5.63
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.70: real time    5.72

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.7828629E-04  (-0.3750251E-04)
 number of electron     312.0020725 magnetization 
 augmentation part       51.5879272 magnetization 

 Broyden mixing:
  rms(total) = 0.21892E-02    rms(broyden)= 0.21870E-02
  rms(prec ) = 0.24731E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4312
  0.9732  1.8892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.01952648
  -Hartree energ DENC   =    -10133.50965731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35272856
  PAW double counting   =     28144.25394373   -28905.40243940
  entropy T*S    EENTRO =         0.01723667
  eigenvalues    EBANDS =     -2544.70295437
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62147013 eV

  energy without entropy =     -482.63870679  energy(sigma->0) =     -482.62721568


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.63: real time    5.64
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.71: real time    5.73

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) :-0.2176001E-05  (-0.7306969E-05)
 number of electron     312.0020725 magnetization 
 augmentation part       51.5879400 magnetization 

 Broyden mixing:
  rms(total) = 0.12459E-02    rms(broyden)= 0.12455E-02
  rms(prec ) = 0.14089E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3524
  2.0394  1.0089  1.0089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.01952648
  -Hartree energ DENC   =    -10133.50045850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35221743
  PAW double counting   =     28144.76327267   -28905.91235510
  entropy T*S    EENTRO =         0.01724042
  eigenvalues    EBANDS =     -2544.71106121
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62147230 eV

  energy without entropy =     -482.63871272  energy(sigma->0) =     -482.62721911


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.70: real time    5.71
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.75: real time    5.76

 eigenvalue-minimisations  :  4848
 total energy-change (2. order) : 0.7384165E-06  (-0.8180132E-06)
 number of electron     312.0020725 magnetization 
 augmentation part       51.5879400 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.01952648
  -Hartree energ DENC   =    -10133.49635607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35202680
  PAW double counting   =     28145.11111402   -28906.25883793
  entropy T*S    EENTRO =         0.01724278
  eigenvalues    EBANDS =     -2544.71633317
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62147156 eV

  energy without entropy =     -482.63871435  energy(sigma->0) =     -482.62721916


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8671
   2-  1s   -505.8700
   3-  1s   -505.8686
   4-  1s   -505.8699
   5-  1s   -506.0254
   6-  1s   -506.0275
   7-  1s   -506.0264
   8-  1s   -506.0279
   9-  1s   -506.0335
  10-  1s   -506.0322
  11-  1s   -506.0317
  12-  1s   -506.0322
  13-  1s   -506.1412
  14-  1s   -506.1468
  15-  1s   -506.1471
  16-  1s   -506.1471
  17-  1s   -505.9711
  18-  1s   -505.9772
  19-  1s   -505.9720
  20-  1s   -505.9742
  21-  1s   -505.9146
  22-  1s   -505.9201
  23-  1s   -505.9151
  24-  1s   -505.9161
  25-  1s   -267.2556
  26-  1s   -267.2579
  27-  1s   -267.2569
  28-  1s   -267.2580
  29-  1s   -267.3626
  30-  1s   -267.3743
  31-  1s   -267.3741
  32-  1s   -267.3744
  33-  1s   -267.2731
  34-  1s   -267.2799
  35-  1s   -267.2736
  36-  1s   -267.2752
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3133
  70-  1s   -378.3150
  71-  1s   -378.3134
  72-  1s   -378.3167
  73-  1s   -376.6133
  74-  1s   -376.6146
  75-  1s   -376.6128
  76-  1s   -376.6193
  77-  1s  -9518.5431  2s  -1151.9873  2p   -997.6375  3s   -123.5720  3p    -77.7693
     
  78-  1s  -9518.5436  2s  -1151.9876  2p   -997.6379  3s   -123.5721  3p    -77.7694
     
  79-  1s  -9518.5420  2s  -1151.9860  2p   -997.6363  3s   -123.5704  3p    -77.7678
     
  80-  1s  -9518.5432  2s  -1151.9873  2p   -997.6375  3s   -123.5718  3p    -77.7692
     

 E-fermi :  -0.6839     XC(G=0):  -8.6683     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0722      2.00000
      2     -22.0291      2.00000
      3     -21.9474      2.00000
      4     -21.9408      2.00000
      5     -21.8696      2.00000
      6     -21.8678      2.00000
      7     -21.8354      2.00000
      8     -21.8229      2.00000
      9     -21.8086      2.00000
     10     -21.7901      2.00000
     11     -21.7844      2.00000
     12     -21.7672      2.00000
     13     -20.0429      2.00000
     14     -20.0352      2.00000
     15     -20.0328      2.00000
     16     -20.0304      2.00000
     17     -19.8489      2.00000
     18     -19.7990      2.00000
     19     -19.6655      2.00000
     20     -19.6561      2.00000
     21     -19.6007      2.00000
     22     -19.5817      2.00000
     23     -19.5565      2.00000
     24     -19.5424      2.00000
     25     -19.5182      2.00000
     26     -19.4685      2.00000
     27     -19.4675      2.00000
     28     -19.4650      2.00000
     29     -14.4711      2.00000
     30     -14.4679      2.00000
     31     -14.4629      2.00000
     32     -14.4603      2.00000
     33      -9.9363      2.00000
     34      -9.8821      2.00000
     35      -9.8629      2.00000
     36      -9.8047      2.00000
     37      -9.7415      2.00000
     38      -9.6710      2.00000
     39      -9.5962      2.00000
     40      -9.5904      2.00000
     41      -9.2697      2.00000
     42      -9.1526      2.00000
     43      -9.1309      2.00000
     44      -9.0388      2.00000
     45      -8.5991      2.00000
     46      -8.5965      2.00000
     47      -8.5919      2.00000
     48      -8.5710      2.00000
     49      -8.5233      2.00000
     50      -8.5226      2.00000
     51      -8.2621      2.00000
     52      -8.2451      2.00000
     53      -8.2319      2.00000
     54      -8.2251      2.00000
     55      -7.8154      2.00000
     56      -7.6456      2.00000
     57      -7.6293      2.00000
     58      -7.6103      2.00000
     59      -7.5385      2.00000
     60      -7.4432      2.00000
     61      -7.4301      2.00000
     62      -7.4204      2.00000
     63      -7.3525      2.00000
     64      -7.3364      2.00000
     65      -7.1532      2.00000
     66      -7.1372      2.00000
     67      -7.1296      2.00000
     68      -7.0488      2.00000
     69      -6.8075      2.00000
     70      -6.7713      2.00000
     71      -6.7408      2.00000
     72      -6.7293      2.00000
     73      -6.6542      2.00000
     74      -6.5494      2.00000
     75      -6.4865      2.00000
     76      -6.3978      2.00000
     77      -6.2657      2.00000
     78      -6.2073      2.00000
     79      -6.1110      2.00000
     80      -6.0839      2.00000
     81      -6.0551      2.00000
     82      -5.9094      2.00000
     83      -5.7584      2.00000
     84      -5.7168      2.00000
     85      -5.6828      2.00000
     86      -5.5989      2.00000
     87      -5.5767      2.00000
     88      -5.5574      2.00000
     89      -5.4956      2.00000
     90      -5.4488      2.00000
     91      -5.4182      2.00000
     92      -5.4024      2.00000
     93      -5.3019      2.00000
     94      -5.2343      2.00000
     95      -5.1433      2.00000
     96      -5.0662      2.00000
     97      -4.9869      2.00000
     98      -4.9597      2.00000
     99      -4.8248      2.00000
    100      -4.7698      2.00000
    101      -4.7551      2.00000
    102      -4.6331      2.00000
    103      -4.5852      2.00000
    104      -4.5694      2.00000
    105      -4.5183      2.00000
    106      -4.4821      2.00000
    107      -4.4394      2.00000
    108      -4.4191      2.00000
    109      -4.2603      2.00000
    110      -4.2428      2.00000
    111      -4.2034      2.00000
    112      -4.1355      2.00000
    113      -4.0992      2.00000
    114      -3.8959      2.00000
    115      -3.7719      2.00000
    116      -3.7663      2.00000
    117      -3.7463      2.00000
    118      -3.3499      2.00000
    119      -2.9817      2.00000
    120      -2.8443      2.00000
    121      -2.8101      2.00000
    122      -2.7224      2.00000
    123      -2.6722      2.00000
    124      -2.6616      2.00000
    125      -2.5905      2.00000
    126      -2.5052      2.00000
    127      -2.4775      2.00000
    128      -2.4450      2.00000
    129      -2.3615      2.00000
    130      -2.3131      2.00000
    131      -2.2926      2.00000
    132      -2.2895      2.00000
    133      -2.2024      2.00000
    134      -2.1683      2.00000
    135      -2.1082      2.00000
    136      -2.0877      2.00000
    137      -2.0756      2.00000
    138      -2.0554      2.00000
    139      -1.8710      2.00000
    140      -1.8647      2.00000
    141      -1.8262      2.00000
    142      -1.6523      2.00000
    143      -1.6399      2.00000
    144      -1.6304      2.00000
    145      -1.3521      2.00000
    146      -1.3063      2.00000
    147      -1.3051      2.00000
    148      -1.2429      2.00000
    149      -1.2418      2.00000
    150      -1.2144      2.00000
    151      -1.1648      2.00000
    152      -1.0578      2.00000
    153      -1.0276      2.00001
    154      -0.8158      2.06851
    155      -0.7475      1.87105
    156      -0.6978      1.23304
    157       3.5953      0.00000
    158       3.6334      0.00000
    159       3.6924      0.00000
    160       3.7644      0.00000
    161       3.7830      0.00000
    162       3.8897      0.00000
    163       4.0280      0.00000
    164       4.0773      0.00000
    165       4.1129      0.00000
    166       4.1262      0.00000
    167       4.2122      0.00000
    168       4.3920      0.00000
    169       4.6196      0.00000
    170       5.1046      0.00000
    171       5.7013      0.00000
    172       5.8615      0.00000
    173       6.0745      0.00000
    174       6.1396      0.00000
    175       6.3199      0.00000
    176       6.3985      0.00000
    177       6.5786      0.00000
    178       6.5972      0.00000
    179       6.7144      0.00000
    180       6.7670      0.00000
    181       6.8681      0.00000
    182       7.1117      0.00000
    183       7.1321      0.00000
    184       7.4115      0.00000
    185       7.4700      0.00000
    186       7.6086      0.00000
    187       7.7289      0.00000
    188       7.7430      0.00000
    189       7.8680      0.00000
    190       7.9213      0.00000
    191       8.0117      0.00000
    192       8.2303      0.00000
    193       8.2326      0.00000
    194       8.2651      0.00000
    195       8.3176      0.00000
    196       8.4374      0.00000
    197       8.5584      0.00000
    198       8.7079      0.00000
    199       8.7355      0.00000
    200       8.7641      0.00000
    201       8.9248      0.00000
    202       9.0860      0.00000
    203       9.2596      0.00000
    204       9.2748      0.00000
    205       9.2798      0.00000
    206       9.3790      0.00000
    207       9.4432      0.00000
    208       9.5959      0.00000
    209       9.7445      0.00000
    210       9.7473      0.00000
    211       9.7605      0.00000
    212       9.9050      0.00000
    213       9.9972      0.00000
    214      10.1727      0.00000
    215      10.1797      0.00000
    216      10.1929      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0462      2.00000
      2     -22.0084      2.00000
      3     -21.9856      2.00000
      4     -21.9632      2.00000
      5     -21.8575      2.00000
      6     -21.8539      2.00000
      7     -21.8369      2.00000
      8     -21.8297      2.00000
      9     -21.8070      2.00000
     10     -21.7997      2.00000
     11     -21.7814      2.00000
     12     -21.7715      2.00000
     13     -20.0403      2.00000
     14     -20.0355      2.00000
     15     -20.0334      2.00000
     16     -20.0314      2.00000
     17     -19.8074      2.00000
     18     -19.7645      2.00000
     19     -19.7166      2.00000
     20     -19.6943      2.00000
     21     -19.5799      2.00000
     22     -19.5612      2.00000
     23     -19.5514      2.00000
     24     -19.5420      2.00000
     25     -19.5152      2.00000
     26     -19.4889      2.00000
     27     -19.4731      2.00000
     28     -19.4717      2.00000
     29     -14.4693      2.00000
     30     -14.4659      2.00000
     31     -14.4645      2.00000
     32     -14.4620      2.00000
     33      -9.9201      2.00000
     34      -9.8902      2.00000
     35      -9.8376      2.00000
     36      -9.8090      2.00000
     37      -9.7190      2.00000
     38      -9.6564      2.00000
     39      -9.6421      2.00000
     40      -9.6172      2.00000
     41      -9.2389      2.00000
     42      -9.1815      2.00000
     43      -9.0576      2.00000
     44      -9.0245      2.00000
     45      -8.6125      2.00000
     46      -8.6031      2.00000
     47      -8.5883      2.00000
     48      -8.5783      2.00000
     49      -8.4785      2.00000
     50      -8.4178      2.00000
     51      -8.3003      2.00000
     52      -8.2599      2.00000
     53      -8.2435      2.00000
     54      -8.1906      2.00000
     55      -8.1113      2.00000
     56      -7.9656      2.00000
     57      -7.5921      2.00000
     58      -7.5278      2.00000
     59      -7.4530      2.00000
     60      -7.4191      2.00000
     61      -7.4182      2.00000
     62      -7.3916      2.00000
     63      -7.3872      2.00000
     64      -7.3552      2.00000
     65      -7.1430      2.00000
     66      -7.1302      2.00000
     67      -7.0806      2.00000
     68      -7.0574      2.00000
     69      -6.7845      2.00000
     70      -6.7308      2.00000
     71      -6.6859      2.00000
     72      -6.6372      2.00000
     73      -6.5896      2.00000
     74      -6.5632      2.00000
     75      -6.4224      2.00000
     76      -6.3965      2.00000
     77      -6.3060      2.00000
     78      -6.2473      2.00000
     79      -6.2131      2.00000
     80      -6.1396      2.00000
     81      -5.9840      2.00000
     82      -5.8507      2.00000
     83      -5.8436      2.00000
     84      -5.7290      2.00000
     85      -5.6910      2.00000
     86      -5.6165      2.00000
     87      -5.5838      2.00000
     88      -5.5580      2.00000
     89      -5.5086      2.00000
     90      -5.4918      2.00000
     91      -5.4294      2.00000
     92      -5.4175      2.00000
     93      -5.1958      2.00000
     94      -5.1612      2.00000
     95      -5.1485      2.00000
     96      -5.0750      2.00000
     97      -4.8650      2.00000
     98      -4.8114      2.00000
     99      -4.7858      2.00000
    100      -4.6900      2.00000
    101      -4.6794      2.00000
    102      -4.6266      2.00000
    103      -4.6244      2.00000
    104      -4.5686      2.00000
    105      -4.5652      2.00000
    106      -4.5118      2.00000
    107      -4.4950      2.00000
    108      -4.4375      2.00000
    109      -4.2503      2.00000
    110      -4.2288      2.00000
    111      -4.1597      2.00000
    112      -4.1432      2.00000
    113      -4.1033      2.00000
    114      -4.0443      2.00000
    115      -4.0232      2.00000
    116      -3.9783      2.00000
    117      -3.6303      2.00000
    118      -3.2888      2.00000
    119      -3.2720      2.00000
    120      -3.1063      2.00000
    121      -2.6450      2.00000
    122      -2.6413      2.00000
    123      -2.5920      2.00000
    124      -2.5395      2.00000
    125      -2.4780      2.00000
    126      -2.4312      2.00000
    127      -2.4016      2.00000
    128      -2.3960      2.00000
    129      -2.3098      2.00000
    130      -2.2704      2.00000
    131      -2.2409      2.00000
    132      -2.2007      2.00000
    133      -2.1934      2.00000
    134      -2.1644      2.00000
    135      -2.1441      2.00000
    136      -2.1203      2.00000
    137      -2.0768      2.00000
    138      -2.0129      2.00000
    139      -1.9749      2.00000
    140      -1.8606      2.00000
    141      -1.8550      2.00000
    142      -1.7251      2.00000
    143      -1.6659      2.00000
    144      -1.6588      2.00000
    145      -1.3636      2.00000
    146      -1.2945      2.00000
    147      -1.2857      2.00000
    148      -1.2709      2.00000
    149      -1.1883      2.00000
    150      -1.1801      2.00000
    151      -1.0921      2.00000
    152      -1.0397      2.00001
    153      -0.9927      2.00011
    154      -0.9062      2.00731
    155      -0.8506      2.04004
    156      -0.8224      2.06465
    157       3.6043      0.00000
    158       3.6744      0.00000
    159       3.7505      0.00000
    160       3.8182      0.00000
    161       3.8484      0.00000
    162       3.8729      0.00000
    163       3.9536      0.00000
    164       3.9901      0.00000
    165       4.0919      0.00000
    166       4.1530      0.00000
    167       4.2196      0.00000
    168       4.3336      0.00000
    169       4.8235      0.00000
    170       5.2869      0.00000
    171       5.2950      0.00000
    172       5.6495      0.00000
    173       6.0303      0.00000
    174       6.0926      0.00000
    175       6.2628      0.00000
    176       6.3024      0.00000
    177       6.5860      0.00000
    178       6.6041      0.00000
    179       6.7456      0.00000
    180       6.8543      0.00000
    181       6.9321      0.00000
    182       7.0514      0.00000
    183       7.1389      0.00000
    184       7.2947      0.00000
    185       7.4438      0.00000
    186       7.5839      0.00000
    187       7.6254      0.00000
    188       7.8726      0.00000
    189       7.9651      0.00000
    190       7.9955      0.00000
    191       8.1637      0.00000
    192       8.1976      0.00000
    193       8.3445      0.00000
    194       8.4218      0.00000
    195       8.4652      0.00000
    196       8.5279      0.00000
    197       8.6290      0.00000
    198       8.7014      0.00000
    199       8.7925      0.00000
    200       8.9019      0.00000
    201       9.0008      0.00000
    202       9.1241      0.00000
    203       9.1620      0.00000
    204       9.2227      0.00000
    205       9.2466      0.00000
    206       9.2979      0.00000
    207       9.3232      0.00000
    208       9.5381      0.00000
    209       9.6533      0.00000
    210       9.7179      0.00000
    211       9.9642      0.00000
    212      10.0207      0.00000
    213      10.0672      0.00000
    214      10.0994      0.00000
    215      10.1438      0.00000
    216      10.1585      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0423      2.00000
      2     -22.0152      2.00000
      3     -21.9387      2.00000
      4     -21.9320      2.00000
      5     -21.9002      2.00000
      6     -21.8944      2.00000
      7     -21.8304      2.00000
      8     -21.8235      2.00000
      9     -21.8064      2.00000
     10     -21.7993      2.00000
     11     -21.7888      2.00000
     12     -21.7740      2.00000
     13     -20.0382      2.00000
     14     -20.0341      2.00000
     15     -20.0321      2.00000
     16     -20.0309      2.00000
     17     -19.8171      2.00000
     18     -19.7825      2.00000
     19     -19.6593      2.00000
     20     -19.6503      2.00000
     21     -19.6389      2.00000
     22     -19.6335      2.00000
     23     -19.5345      2.00000
     24     -19.5317      2.00000
     25     -19.4984      2.00000
     26     -19.4782      2.00000
     27     -19.4729      2.00000
     28     -19.4712      2.00000
     29     -14.4693      2.00000
     30     -14.4659      2.00000
     31     -14.4643      2.00000
     32     -14.4620      2.00000
     33      -9.8439      2.00000
     34      -9.7940      2.00000
     35      -9.7733      2.00000
     36      -9.7038      2.00000
     37      -9.6740      2.00000
     38      -9.6379      2.00000
     39      -9.5734      2.00000
     40      -9.5259      2.00000
     41      -9.4219      2.00000
     42      -9.2918      2.00000
     43      -9.2449      2.00000
     44      -9.2042      2.00000
     45      -8.7080      2.00000
     46      -8.6969      2.00000
     47      -8.5784      2.00000
     48      -8.5751      2.00000
     49      -8.4452      2.00000
     50      -8.4304      2.00000
     51      -8.2649      2.00000
     52      -8.2585      2.00000
     53      -8.2117      2.00000
     54      -8.1838      2.00000
     55      -8.0541      2.00000
     56      -7.9386      2.00000
     57      -7.5551      2.00000
     58      -7.5189      2.00000
     59      -7.4894      2.00000
     60      -7.4628      2.00000
     61      -7.4228      2.00000
     62      -7.3799      2.00000
     63      -7.3596      2.00000
     64      -7.3425      2.00000
     65      -7.1021      2.00000
     66      -7.0999      2.00000
     67      -7.0735      2.00000
     68      -7.0377      2.00000
     69      -6.7313      2.00000
     70      -6.6765      2.00000
     71      -6.6726      2.00000
     72      -6.6222      2.00000
     73      -6.5976      2.00000
     74      -6.5844      2.00000
     75      -6.4889      2.00000
     76      -6.4873      2.00000
     77      -6.3049      2.00000
     78      -6.3015      2.00000
     79      -6.2262      2.00000
     80      -6.2185      2.00000
     81      -6.0031      2.00000
     82      -5.9222      2.00000
     83      -5.7786      2.00000
     84      -5.7521      2.00000
     85      -5.6544      2.00000
     86      -5.5946      2.00000
     87      -5.5800      2.00000
     88      -5.5485      2.00000
     89      -5.5121      2.00000
     90      -5.4611      2.00000
     91      -5.4119      2.00000
     92      -5.3728      2.00000
     93      -5.2132      2.00000
     94      -5.1967      2.00000
     95      -5.1007      2.00000
     96      -5.0974      2.00000
     97      -4.8527      2.00000
     98      -4.8308      2.00000
     99      -4.7710      2.00000
    100      -4.7234      2.00000
    101      -4.6762      2.00000
    102      -4.6626      2.00000
    103      -4.6128      2.00000
    104      -4.5613      2.00000
    105      -4.5480      2.00000
    106      -4.5125      2.00000
    107      -4.4853      2.00000
    108      -4.4491      2.00000
    109      -4.2616      2.00000
    110      -4.2401      2.00000
    111      -4.2058      2.00000
    112      -4.2027      2.00000
    113      -4.1596      2.00000
    114      -4.0604      2.00000
    115      -4.0579      2.00000
    116      -4.0019      2.00000
    117      -3.4911      2.00000
    118      -3.2126      2.00000
    119      -3.0637      2.00000
    120      -2.9920      2.00000
    121      -2.6191      2.00000
    122      -2.6136      2.00000
    123      -2.5435      2.00000
    124      -2.5336      2.00000
    125      -2.4470      2.00000
    126      -2.4235      2.00000
    127      -2.4087      2.00000
    128      -2.3034      2.00000
    129      -2.3022      2.00000
    130      -2.2633      2.00000
    131      -2.2493      2.00000
    132      -2.1937      2.00000
    133      -2.1829      2.00000
    134      -2.1644      2.00000
    135      -2.1167      2.00000
    136      -2.1046      2.00000
    137      -2.0172      2.00000
    138      -2.0161      2.00000
    139      -1.9466      2.00000
    140      -1.9211      2.00000
    141      -1.8340      2.00000
    142      -1.8173      2.00000
    143      -1.7750      2.00000
    144      -1.7214      2.00000
    145      -1.4769      2.00000
    146      -1.4477      2.00000
    147      -1.2744      2.00000
    148      -1.2672      2.00000
    149      -1.1787      2.00000
    150      -1.1458      2.00000
    151      -1.0648      2.00000
    152      -1.0281      2.00001
    153      -1.0071      2.00005
    154      -0.8853      2.01527
    155      -0.8646      2.02837
    156      -0.8236      2.06375
    157       3.5508      0.00000
    158       3.5756      0.00000
    159       3.7233      0.00000
    160       3.7610      0.00000
    161       3.8025      0.00000
    162       3.8616      0.00000
    163       3.9259      0.00000
    164       3.9602      0.00000
    165       4.1973      0.00000
    166       4.2091      0.00000
    167       4.2903      0.00000
    168       4.3678      0.00000
    169       4.9108      0.00000
    170       5.3499      0.00000
    171       5.5834      0.00000
    172       5.7685      0.00000
    173       6.0289      0.00000
    174       6.1444      0.00000
    175       6.1574      0.00000
    176       6.3174      0.00000
    177       6.3362      0.00000
    178       6.4107      0.00000
    179       6.5729      0.00000
    180       6.7103      0.00000
    181       6.9483      0.00000
    182       6.9752      0.00000
    183       7.1231      0.00000
    184       7.1965      0.00000
    185       7.6611      0.00000
    186       7.6808      0.00000
    187       7.8118      0.00000
    188       7.9208      0.00000
    189       7.9335      0.00000
    190       8.0567      0.00000
    191       8.0912      0.00000
    192       8.1273      0.00000
    193       8.2223      0.00000
    194       8.2392      0.00000
    195       8.3936      0.00000
    196       8.5066      0.00000
    197       8.5403      0.00000
    198       8.6671      0.00000
    199       8.8130      0.00000
    200       8.8987      0.00000
    201       8.9006      0.00000
    202       9.0840      0.00000
    203       9.1809      0.00000
    204       9.2042      0.00000
    205       9.2536      0.00000
    206       9.4719      0.00000
    207       9.5549      0.00000
    208       9.6819      0.00000
    209       9.7514      0.00000
    210       9.8045      0.00000
    211       9.8841      0.00000
    212       9.9227      0.00000
    213       9.9916      0.00000
    214      10.0899      0.00000
    215      10.1241      0.00000
    216      10.2193      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0212      2.00000
      2     -21.9966      2.00000
      3     -21.9698      2.00000
      4     -21.9546      2.00000
      5     -21.8784      2.00000
      6     -21.8773      2.00000
      7     -21.8433      2.00000
      8     -21.8349      2.00000
      9     -21.8121      2.00000
     10     -21.8012      2.00000
     11     -21.7851      2.00000
     12     -21.7759      2.00000
     13     -20.0373      2.00000
     14     -20.0342      2.00000
     15     -20.0319      2.00000
     16     -20.0312      2.00000
     17     -19.7835      2.00000
     18     -19.7525      2.00000
     19     -19.7048      2.00000
     20     -19.6849      2.00000
     21     -19.6053      2.00000
     22     -19.6020      2.00000
     23     -19.5478      2.00000
     24     -19.5446      2.00000
     25     -19.5061      2.00000
     26     -19.5007      2.00000
     27     -19.4686      2.00000
     28     -19.4642      2.00000
     29     -14.4685      2.00000
     30     -14.4650      2.00000
     31     -14.4646      2.00000
     32     -14.4628      2.00000
     33      -9.8338      2.00000
     34      -9.8051      2.00000
     35      -9.7553      2.00000
     36      -9.7130      2.00000
     37      -9.6381      2.00000
     38      -9.6261      2.00000
     39      -9.5853      2.00000
     40      -9.5584      2.00000
     41      -9.3845      2.00000
     42      -9.2988      2.00000
     43      -9.2656      2.00000
     44      -9.2204      2.00000
     45      -8.7191      2.00000
     46      -8.7060      2.00000
     47      -8.5853      2.00000
     48      -8.5760      2.00000
     49      -8.4123      2.00000
     50      -8.3608      2.00000
     51      -8.3029      2.00000
     52      -8.2776      2.00000
     53      -8.2107      2.00000
     54      -8.1348      2.00000
     55      -8.1133      2.00000
     56      -7.9869      2.00000
     57      -7.5399      2.00000
     58      -7.5201      2.00000
     59      -7.4930      2.00000
     60      -7.4699      2.00000
     61      -7.3989      2.00000
     62      -7.3772      2.00000
     63      -7.3635      2.00000
     64      -7.3452      2.00000
     65      -7.0973      2.00000
     66      -7.0905      2.00000
     67      -7.0780      2.00000
     68      -7.0472      2.00000
     69      -6.7531      2.00000
     70      -6.6889      2.00000
     71      -6.6827      2.00000
     72      -6.6447      2.00000
     73      -6.5746      2.00000
     74      -6.5546      2.00000
     75      -6.4770      2.00000
     76      -6.4297      2.00000
     77      -6.3221      2.00000
     78      -6.3098      2.00000
     79      -6.2453      2.00000
     80      -6.2030      2.00000
     81      -5.9896      2.00000
     82      -5.9275      2.00000
     83      -5.8131      2.00000
     84      -5.7791      2.00000
     85      -5.6419      2.00000
     86      -5.6088      2.00000
     87      -5.5760      2.00000
     88      -5.5417      2.00000
     89      -5.5037      2.00000
     90      -5.4847      2.00000
     91      -5.4173      2.00000
     92      -5.3654      2.00000
     93      -5.2245      2.00000
     94      -5.1642      2.00000
     95      -5.1190      2.00000
     96      -5.1054      2.00000
     97      -4.8884      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7387      2.00000
    101      -4.6968      2.00000
    102      -4.6691      2.00000
    103      -4.6255      2.00000
    104      -4.6129      2.00000
    105      -4.5835      2.00000
    106      -4.5140      2.00000
    107      -4.4627      2.00000
    108      -4.4261      2.00000
    109      -4.2658      2.00000
    110      -4.2480      2.00000
    111      -4.2401      2.00000
    112      -4.2164      2.00000
    113      -4.1155      2.00000
    114      -4.0405      2.00000
    115      -4.0112      2.00000
    116      -3.8812      2.00000
    117      -3.3348      2.00000
    118      -3.1312      2.00000
    119      -2.9346      2.00000
    120      -2.8791      2.00000
    121      -2.8043      2.00000
    122      -2.7643      2.00000
    123      -2.6237      2.00000
    124      -2.5363      2.00000
    125      -2.4788      2.00000
    126      -2.4233      2.00000
    127      -2.3662      2.00000
    128      -2.3335      2.00000
    129      -2.2979      2.00000
    130      -2.2737      2.00000
    131      -2.2433      2.00000
    132      -2.2126      2.00000
    133      -2.1744      2.00000
    134      -2.1126      2.00000
    135      -2.0783      2.00000
    136      -2.0486      2.00000
    137      -2.0134      2.00000
    138      -1.9910      2.00000
    139      -1.9605      2.00000
    140      -1.9279      2.00000
    141      -1.8604      2.00000
    142      -1.8004      2.00000
    143      -1.7548      2.00000
    144      -1.7377      2.00000
    145      -1.4829      2.00000
    146      -1.4477      2.00000
    147      -1.3471      2.00000
    148      -1.2879      2.00000
    149      -1.2337      2.00000
    150      -1.1694      2.00000
    151      -1.1340      2.00000
    152      -1.1054      2.00000
    153      -0.9554      2.00084
    154      -0.8933      2.01166
    155      -0.8304      2.05836
    156      -0.7753      2.02754
    157       3.5972      0.00000
    158       3.6443      0.00000
    159       3.7020      0.00000
    160       3.7638      0.00000
    161       3.8273      0.00000
    162       3.8799      0.00000
    163       3.9056      0.00000
    164       3.9481      0.00000
    165       4.1318      0.00000
    166       4.2159      0.00000
    167       4.2620      0.00000
    168       4.3311      0.00000
    169       5.0680      0.00000
    170       5.4360      0.00000
    171       5.5035      0.00000
    172       5.7119      0.00000
    173       5.8473      0.00000
    174       5.9910      0.00000
    175       6.0468      0.00000
    176       6.1662      0.00000
    177       6.3453      0.00000
    178       6.3974      0.00000
    179       6.4617      0.00000
    180       6.6032      0.00000
    181       7.0554      0.00000
    182       7.1059      0.00000
    183       7.2677      0.00000
    184       7.3400      0.00000
    185       7.6651      0.00000
    186       7.7627      0.00000
    187       7.8538      0.00000
    188       7.9505      0.00000
    189       8.0359      0.00000
    190       8.0695      0.00000
    191       8.1402      0.00000
    192       8.2211      0.00000
    193       8.3414      0.00000
    194       8.3693      0.00000
    195       8.4296      0.00000
    196       8.4791      0.00000
    197       8.6129      0.00000
    198       8.6647      0.00000
    199       8.8261      0.00000
    200       8.9436      0.00000
    201       9.0522      0.00000
    202       9.1139      0.00000
    203       9.1665      0.00000
    204       9.2747      0.00000
    205       9.3038      0.00000
    206       9.4122      0.00000
    207       9.5103      0.00000
    208       9.5719      0.00000
    209       9.6621      0.00000
    210       9.7466      0.00000
    211       9.8142      0.00000
    212       9.8999      0.00000
    213       9.9873      0.00000
    214      10.0336      0.00000
    215      10.1084      0.00000
    216      10.1512      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0462      2.00000
      2     -22.0084      2.00000
      3     -21.9855      2.00000
      4     -21.9632      2.00000
      5     -21.8573      2.00000
      6     -21.8542      2.00000
      7     -21.8370      2.00000
      8     -21.8296      2.00000
      9     -21.8070      2.00000
     10     -21.7997      2.00000
     11     -21.7815      2.00000
     12     -21.7715      2.00000
     13     -20.0404      2.00000
     14     -20.0352      2.00000
     15     -20.0333      2.00000
     16     -20.0316      2.00000
     17     -19.8073      2.00000
     18     -19.7645      2.00000
     19     -19.7166      2.00000
     20     -19.6944      2.00000
     21     -19.5798      2.00000
     22     -19.5615      2.00000
     23     -19.5513      2.00000
     24     -19.5419      2.00000
     25     -19.5151      2.00000
     26     -19.4890      2.00000
     27     -19.4731      2.00000
     28     -19.4717      2.00000
     29     -14.4694      2.00000
     30     -14.4658      2.00000
     31     -14.4644      2.00000
     32     -14.4620      2.00000
     33      -9.9201      2.00000
     34      -9.8902      2.00000
     35      -9.8376      2.00000
     36      -9.8091      2.00000
     37      -9.7189      2.00000
     38      -9.6566      2.00000
     39      -9.6420      2.00000
     40      -9.6172      2.00000
     41      -9.2389      2.00000
     42      -9.1814      2.00000
     43      -9.0578      2.00000
     44      -9.0244      2.00000
     45      -8.6125      2.00000
     46      -8.6031      2.00000
     47      -8.5884      2.00000
     48      -8.5782      2.00000
     49      -8.4778      2.00000
     50      -8.4187      2.00000
     51      -8.3011      2.00000
     52      -8.2589      2.00000
     53      -8.2431      2.00000
     54      -8.1908      2.00000
     55      -8.1116      2.00000
     56      -7.9656      2.00000
     57      -7.5919      2.00000
     58      -7.5285      2.00000
     59      -7.4519      2.00000
     60      -7.4200      2.00000
     61      -7.4183      2.00000
     62      -7.3916      2.00000
     63      -7.3871      2.00000
     64      -7.3547      2.00000
     65      -7.1437      2.00000
     66      -7.1301      2.00000
     67      -7.0799      2.00000
     68      -7.0579      2.00000
     69      -6.7840      2.00000
     70      -6.7319      2.00000
     71      -6.6845      2.00000
     72      -6.6382      2.00000
     73      -6.5892      2.00000
     74      -6.5636      2.00000
     75      -6.4223      2.00000
     76      -6.3958      2.00000
     77      -6.3064      2.00000
     78      -6.2469      2.00000
     79      -6.2133      2.00000
     80      -6.1398      2.00000
     81      -5.9845      2.00000
     82      -5.8507      2.00000
     83      -5.8433      2.00000
     84      -5.7286      2.00000
     85      -5.6909      2.00000
     86      -5.6166      2.00000
     87      -5.5835      2.00000
     88      -5.5584      2.00000
     89      -5.5086      2.00000
     90      -5.4920      2.00000
     91      -5.4295      2.00000
     92      -5.4174      2.00000
     93      -5.1947      2.00000
     94      -5.1621      2.00000
     95      -5.1487      2.00000
     96      -5.0749      2.00000
     97      -4.8652      2.00000
     98      -4.8113      2.00000
     99      -4.7858      2.00000
    100      -4.6900      2.00000
    101      -4.6795      2.00000
    102      -4.6267      2.00000
    103      -4.6243      2.00000
    104      -4.5687      2.00000
    105      -4.5652      2.00000
    106      -4.5117      2.00000
    107      -4.4950      2.00000
    108      -4.4375      2.00000
    109      -4.2506      2.00000
    110      -4.2284      2.00000
    111      -4.1591      2.00000
    112      -4.1436      2.00000
    113      -4.1036      2.00000
    114      -4.0444      2.00000
    115      -4.0234      2.00000
    116      -3.9780      2.00000
    117      -3.6305      2.00000
    118      -3.2884      2.00000
    119      -3.2714      2.00000
    120      -3.1071      2.00000
    121      -2.6444      2.00000
    122      -2.6418      2.00000
    123      -2.5923      2.00000
    124      -2.5390      2.00000
    125      -2.4787      2.00000
    126      -2.4322      2.00000
    127      -2.4004      2.00000
    128      -2.3951      2.00000
    129      -2.3101      2.00000
    130      -2.2704      2.00000
    131      -2.2417      2.00000
    132      -2.2000      2.00000
    133      -2.1938      2.00000
    134      -2.1640      2.00000
    135      -2.1447      2.00000
    136      -2.1194      2.00000
    137      -2.0763      2.00000
    138      -2.0134      2.00000
    139      -1.9755      2.00000
    140      -1.8606      2.00000
    141      -1.8552      2.00000
    142      -1.7248      2.00000
    143      -1.6656      2.00000
    144      -1.6588      2.00000
    145      -1.3642      2.00000
    146      -1.2942      2.00000
    147      -1.2858      2.00000
    148      -1.2705      2.00000
    149      -1.1884      2.00000
    150      -1.1802      2.00000
    151      -1.0923      2.00000
    152      -1.0401      2.00001
    153      -0.9924      2.00012
    154      -0.9059      2.00738
    155      -0.8507      2.03995
    156      -0.8224      2.06461
    157       3.6040      0.00000
    158       3.6743      0.00000
    159       3.7520      0.00000
    160       3.8165      0.00000
    161       3.8490      0.00000
    162       3.8732      0.00000
    163       3.9539      0.00000
    164       3.9895      0.00000
    165       4.0918      0.00000
    166       4.1531      0.00000
    167       4.2198      0.00000
    168       4.3336      0.00000
    169       4.8235      0.00000
    170       5.2867      0.00000
    171       5.2949      0.00000
    172       5.6499      0.00000
    173       6.0307      0.00000
    174       6.0921      0.00000
    175       6.2627      0.00000
    176       6.3026      0.00000
    177       6.5858      0.00000
    178       6.6043      0.00000
    179       6.7460      0.00000
    180       6.8540      0.00000
    181       6.9317      0.00000
    182       7.0508      0.00000
    183       7.1391      0.00000
    184       7.2959      0.00000
    185       7.4428      0.00000
    186       7.5836      0.00000
    187       7.6267      0.00000
    188       7.8722      0.00000
    189       7.9647      0.00000
    190       7.9954      0.00000
    191       8.1637      0.00000
    192       8.1971      0.00000
    193       8.3444      0.00000
    194       8.4216      0.00000
    195       8.4649      0.00000
    196       8.5291      0.00000
    197       8.6288      0.00000
    198       8.7018      0.00000
    199       8.7918      0.00000
    200       8.9017      0.00000
    201       9.0024      0.00000
    202       9.1234      0.00000
    203       9.1610      0.00000
    204       9.2237      0.00000
    205       9.2476      0.00000
    206       9.2969      0.00000
    207       9.3232      0.00000
    208       9.5386      0.00000
    209       9.6533      0.00000
    210       9.7176      0.00000
    211       9.9629      0.00000
    212      10.0207      0.00000
    213      10.0678      0.00000
    214      10.0989      0.00000
    215      10.1435      0.00000
    216      10.1595      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0203      2.00000
      2     -21.9981      2.00000
      3     -21.9684      2.00000
      4     -21.9559      2.00000
      5     -21.8777      2.00000
      6     -21.8767      2.00000
      7     -21.8434      2.00000
      8     -21.8354      2.00000
      9     -21.8121      2.00000
     10     -21.8014      2.00000
     11     -21.7852      2.00000
     12     -21.7756      2.00000
     13     -20.0374      2.00000
     14     -20.0340      2.00000
     15     -20.0320      2.00000
     16     -20.0312      2.00000
     17     -19.7817      2.00000
     18     -19.7550      2.00000
     19     -19.7025      2.00000
     20     -19.6877      2.00000
     21     -19.6031      2.00000
     22     -19.6017      2.00000
     23     -19.5487      2.00000
     24     -19.5450      2.00000
     25     -19.5058      2.00000
     26     -19.5011      2.00000
     27     -19.4688      2.00000
     28     -19.4638      2.00000
     29     -14.4685      2.00000
     30     -14.4651      2.00000
     31     -14.4645      2.00000
     32     -14.4628      2.00000
     33      -9.8344      2.00000
     34      -9.8046      2.00000
     35      -9.7552      2.00000
     36      -9.7132      2.00000
     37      -9.6369      2.00000
     38      -9.6271      2.00000
     39      -9.5851      2.00000
     40      -9.5588      2.00000
     41      -9.3846      2.00000
     42      -9.2984      2.00000
     43      -9.2659      2.00000
     44      -9.2203      2.00000
     45      -8.7177      2.00000
     46      -8.7074      2.00000
     47      -8.5844      2.00000
     48      -8.5769      2.00000
     49      -8.4119      2.00000
     50      -8.3608      2.00000
     51      -8.3031      2.00000
     52      -8.2781      2.00000
     53      -8.2106      2.00000
     54      -8.1348      2.00000
     55      -8.1135      2.00000
     56      -7.9878      2.00000
     57      -7.5383      2.00000
     58      -7.5203      2.00000
     59      -7.4929      2.00000
     60      -7.4705      2.00000
     61      -7.3995      2.00000
     62      -7.3762      2.00000
     63      -7.3638      2.00000
     64      -7.3449      2.00000
     65      -7.0978      2.00000
     66      -7.0924      2.00000
     67      -7.0757      2.00000
     68      -7.0476      2.00000
     69      -6.7523      2.00000
     70      -6.6889      2.00000
     71      -6.6782      2.00000
     72      -6.6455      2.00000
     73      -6.5770      2.00000
     74      -6.5553      2.00000
     75      -6.4780      2.00000
     76      -6.4295      2.00000
     77      -6.3237      2.00000
     78      -6.3092      2.00000
     79      -6.2461      2.00000
     80      -6.2016      2.00000
     81      -5.9893      2.00000
     82      -5.9285      2.00000
     83      -5.8111      2.00000
     84      -5.7802      2.00000
     85      -5.6426      2.00000
     86      -5.6085      2.00000
     87      -5.5753      2.00000
     88      -5.5408      2.00000
     89      -5.5041      2.00000
     90      -5.4855      2.00000
     91      -5.4176      2.00000
     92      -5.3656      2.00000
     93      -5.2241      2.00000
     94      -5.1649      2.00000
     95      -5.1194      2.00000
     96      -5.1047      2.00000
     97      -4.8882      2.00000
     98      -4.8299      2.00000
     99      -4.7767      2.00000
    100      -4.7380      2.00000
    101      -4.6967      2.00000
    102      -4.6696      2.00000
    103      -4.6253      2.00000
    104      -4.6132      2.00000
    105      -4.5837      2.00000
    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4262      2.00000
    109      -4.2658      2.00000
    110      -4.2484      2.00000
    111      -4.2407      2.00000
    112      -4.2157      2.00000
    113      -4.1146      2.00000
    114      -4.0407      2.00000
    115      -4.0112      2.00000
    116      -3.8818      2.00000
    117      -3.3346      2.00000
    118      -3.1305      2.00000
    119      -2.9353      2.00000
    120      -2.8811      2.00000
    121      -2.8049      2.00000
    122      -2.7647      2.00000
    123      -2.6221      2.00000
    124      -2.5349      2.00000
    125      -2.4787      2.00000
    126      -2.4233      2.00000
    127      -2.3665      2.00000
    128      -2.3341      2.00000
    129      -2.2978      2.00000
    130      -2.2734      2.00000
    131      -2.2431      2.00000
    132      -2.2119      2.00000
    133      -2.1743      2.00000
    134      -2.1126      2.00000
    135      -2.0782      2.00000
    136      -2.0483      2.00000
    137      -2.0132      2.00000
    138      -1.9904      2.00000
    139      -1.9598      2.00000
    140      -1.9286      2.00000
    141      -1.8613      2.00000
    142      -1.7994      2.00000
    143      -1.7552      2.00000
    144      -1.7387      2.00000
    145      -1.4824      2.00000
    146      -1.4488      2.00000
    147      -1.3474      2.00000
    148      -1.2888      2.00000
    149      -1.2334      2.00000
    150      -1.1691      2.00000
    151      -1.1336      2.00000
    152      -1.1048      2.00000
    153      -0.9575      2.00076
    154      -0.8919      2.01224
    155      -0.8310      2.05788
    156      -0.7746      2.02503
    157       3.5978      0.00000
    158       3.6413      0.00000
    159       3.7063      0.00000
    160       3.7629      0.00000
    161       3.8272      0.00000
    162       3.8769      0.00000
    163       3.9082      0.00000
    164       3.9479      0.00000
    165       4.1309      0.00000
    166       4.2152      0.00000
    167       4.2639      0.00000
    168       4.3306      0.00000
    169       5.0682      0.00000
    170       5.4356      0.00000
    171       5.5036      0.00000
    172       5.7117      0.00000
    173       5.8471      0.00000
    174       5.9909      0.00000
    175       6.0474      0.00000
    176       6.1666      0.00000
    177       6.3458      0.00000
    178       6.3966      0.00000
    179       6.4607      0.00000
    180       6.6044      0.00000
    181       7.0560      0.00000
    182       7.1049      0.00000
    183       7.2682      0.00000
    184       7.3398      0.00000
    185       7.6648      0.00000
    186       7.7635      0.00000
    187       7.8527      0.00000
    188       7.9511      0.00000
    189       8.0361      0.00000
    190       8.0694      0.00000
    191       8.1408      0.00000
    192       8.2212      0.00000
    193       8.3413      0.00000
    194       8.3694      0.00000
    195       8.4275      0.00000
    196       8.4791      0.00000
    197       8.6133      0.00000
    198       8.6649      0.00000
    199       8.8273      0.00000
    200       8.9435      0.00000
    201       9.0506      0.00000
    202       9.1133      0.00000
    203       9.1686      0.00000
    204       9.2744      0.00000
    205       9.3040      0.00000
    206       9.4124      0.00000
    207       9.5102      0.00000
    208       9.5727      0.00000
    209       9.6605      0.00000
    210       9.7458      0.00000
    211       9.8144      0.00000
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    213       9.9873      0.00000
    214      10.0340      0.00000
    215      10.1088      0.00000
    216      10.1515      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0422      2.00000
      2     -22.0153      2.00000
      3     -21.9388      2.00000
      4     -21.9320      2.00000
      5     -21.9007      2.00000
      6     -21.8939      2.00000
      7     -21.8291      2.00000
      8     -21.8244      2.00000
      9     -21.8071      2.00000
     10     -21.7990      2.00000
     11     -21.7888      2.00000
     12     -21.7739      2.00000
     13     -20.0382      2.00000
     14     -20.0336      2.00000
     15     -20.0324      2.00000
     16     -20.0309      2.00000
     17     -19.8172      2.00000
     18     -19.7824      2.00000
     19     -19.6592      2.00000
     20     -19.6502      2.00000
     21     -19.6392      2.00000
     22     -19.6334      2.00000
     23     -19.5349      2.00000
     24     -19.5306      2.00000
     25     -19.4992      2.00000
     26     -19.4780      2.00000
     27     -19.4730      2.00000
     28     -19.4710      2.00000
     29     -14.4693      2.00000
     30     -14.4659      2.00000
     31     -14.4643      2.00000
     32     -14.4620      2.00000
     33      -9.8445      2.00000
     34      -9.7935      2.00000
     35      -9.7723      2.00000
     36      -9.7053      2.00000
     37      -9.6738      2.00000
     38      -9.6378      2.00000
     39      -9.5732      2.00000
     40      -9.5260      2.00000
     41      -9.4219      2.00000
     42      -9.2919      2.00000
     43      -9.2447      2.00000
     44      -9.2043      2.00000
     45      -8.7080      2.00000
     46      -8.6972      2.00000
     47      -8.5784      2.00000
     48      -8.5748      2.00000
     49      -8.4453      2.00000
     50      -8.4301      2.00000
     51      -8.2644      2.00000
     52      -8.2588      2.00000
     53      -8.2122      2.00000
     54      -8.1838      2.00000
     55      -8.0541      2.00000
     56      -7.9386      2.00000
     57      -7.5546      2.00000
     58      -7.5191      2.00000
     59      -7.4900      2.00000
     60      -7.4624      2.00000
     61      -7.4236      2.00000
     62      -7.3790      2.00000
     63      -7.3595      2.00000
     64      -7.3429      2.00000
     65      -7.1029      2.00000
     66      -7.0995      2.00000
     67      -7.0728      2.00000
     68      -7.0379      2.00000
     69      -6.7320      2.00000
     70      -6.6769      2.00000
     71      -6.6714      2.00000
     72      -6.6222      2.00000
     73      -6.5963      2.00000
     74      -6.5855      2.00000
     75      -6.4898      2.00000
     76      -6.4868      2.00000
     77      -6.3049      2.00000
     78      -6.3012      2.00000
     79      -6.2259      2.00000
     80      -6.2188      2.00000
     81      -6.0037      2.00000
     82      -5.9210      2.00000
     83      -5.7798      2.00000
     84      -5.7517      2.00000
     85      -5.6554      2.00000
     86      -5.5927      2.00000
     87      -5.5820      2.00000
     88      -5.5485      2.00000
     89      -5.5110      2.00000
     90      -5.4607      2.00000
     91      -5.4119      2.00000
     92      -5.3730      2.00000
     93      -5.2128      2.00000
     94      -5.1968      2.00000
     95      -5.1009      2.00000
     96      -5.0975      2.00000
     97      -4.8525      2.00000
     98      -4.8308      2.00000
     99      -4.7709      2.00000
    100      -4.7237      2.00000
    101      -4.6763      2.00000
    102      -4.6626      2.00000
    103      -4.6125      2.00000
    104      -4.5615      2.00000
    105      -4.5479      2.00000
    106      -4.5126      2.00000
    107      -4.4852      2.00000
    108      -4.4491      2.00000
    109      -4.2612      2.00000
    110      -4.2405      2.00000
    111      -4.2061      2.00000
    112      -4.2023      2.00000
    113      -4.1596      2.00000
    114      -4.0604      2.00000
    115      -4.0580      2.00000
    116      -4.0022      2.00000
    117      -3.4905      2.00000
    118      -3.2132      2.00000
    119      -3.0641      2.00000
    120      -2.9914      2.00000
    121      -2.6192      2.00000
    122      -2.6123      2.00000
    123      -2.5444      2.00000
    124      -2.5349      2.00000
    125      -2.4468      2.00000
    126      -2.4228      2.00000
    127      -2.4095      2.00000
    128      -2.3026      2.00000
    129      -2.3015      2.00000
    130      -2.2639      2.00000
    131      -2.2496      2.00000
    132      -2.1935      2.00000
    133      -2.1836      2.00000
    134      -2.1631      2.00000
    135      -2.1166      2.00000
    136      -2.1046      2.00000
    137      -2.0176      2.00000
    138      -2.0164      2.00000
    139      -1.9459      2.00000
    140      -1.9213      2.00000
    141      -1.8353      2.00000
    142      -1.8173      2.00000
    143      -1.7747      2.00000
    144      -1.7210      2.00000
    145      -1.4763      2.00000
    146      -1.4476      2.00000
    147      -1.2752      2.00000
    148      -1.2676      2.00000
    149      -1.1786      2.00000
    150      -1.1451      2.00000
    151      -1.0647      2.00000
    152      -1.0281      2.00001
    153      -1.0072      2.00005
    154      -0.8858      2.01505
    155      -0.8644      2.02850
    156      -0.8236      2.06382
    157       3.5507      0.00000
    158       3.5757      0.00000
    159       3.7224      0.00000
    160       3.7625      0.00000
    161       3.8026      0.00000
    162       3.8615      0.00000
    163       3.9237      0.00000
    164       3.9619      0.00000
    165       4.1985      0.00000
    166       4.2080      0.00000
    167       4.2901      0.00000
    168       4.3678      0.00000
    169       4.9108      0.00000
    170       5.3498      0.00000
    171       5.5833      0.00000
    172       5.7684      0.00000
    173       6.0293      0.00000
    174       6.1442      0.00000
    175       6.1578      0.00000
    176       6.3174      0.00000
    177       6.3363      0.00000
    178       6.4104      0.00000
    179       6.5729      0.00000
    180       6.7101      0.00000
    181       6.9479      0.00000
    182       6.9756      0.00000
    183       7.1229      0.00000
    184       7.1966      0.00000
    185       7.6626      0.00000
    186       7.6803      0.00000
    187       7.8113      0.00000
    188       7.9211      0.00000
    189       7.9335      0.00000
    190       8.0561      0.00000
    191       8.0909      0.00000
    192       8.1270      0.00000
    193       8.2226      0.00000
    194       8.2392      0.00000
    195       8.3936      0.00000
    196       8.5064      0.00000
    197       8.5412      0.00000
    198       8.6670      0.00000
    199       8.8121      0.00000
    200       8.8984      0.00000
    201       8.9013      0.00000
    202       9.0842      0.00000
    203       9.1811      0.00000
    204       9.2048      0.00000
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    206       9.4725      0.00000
    207       9.5538      0.00000
    208       9.6822      0.00000
    209       9.7517      0.00000
    210       9.8043      0.00000
    211       9.8842      0.00000
    212       9.9221      0.00000
    213       9.9918      0.00000
    214      10.0893      0.00000
    215      10.1242      0.00000
    216      10.2174      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0201      2.00000
      2     -21.9984      2.00000
      3     -21.9683      2.00000
      4     -21.9558      2.00000
      5     -21.8791      2.00000
      6     -21.8755      2.00000
      7     -21.8428      2.00000
      8     -21.8358      2.00000
      9     -21.8123      2.00000
     10     -21.8013      2.00000
     11     -21.7853      2.00000
     12     -21.7756      2.00000
     13     -20.0374      2.00000
     14     -20.0339      2.00000
     15     -20.0322      2.00000
     16     -20.0312      2.00000
     17     -19.7816      2.00000
     18     -19.7551      2.00000
     19     -19.7024      2.00000
     20     -19.6877      2.00000
     21     -19.6032      2.00000
     22     -19.6016      2.00000
     23     -19.5473      2.00000
     24     -19.5463      2.00000
     25     -19.5063      2.00000
     26     -19.5007      2.00000
     27     -19.4688      2.00000
     28     -19.4638      2.00000
     29     -14.4685      2.00000
     30     -14.4650      2.00000
     31     -14.4646      2.00000
     32     -14.4628      2.00000
     33      -9.8349      2.00000
     34      -9.8044      2.00000
     35      -9.7532      2.00000
     36      -9.7152      2.00000
     37      -9.6376      2.00000
     38      -9.6259      2.00000
     39      -9.5855      2.00000
     40      -9.5586      2.00000
     41      -9.3846      2.00000
     42      -9.2980      2.00000
     43      -9.2663      2.00000
     44      -9.2203      2.00000
     45      -8.7176      2.00000
     46      -8.7078      2.00000
     47      -8.5843      2.00000
     48      -8.5768      2.00000
     49      -8.4121      2.00000
     50      -8.3601      2.00000
     51      -8.3040      2.00000
     52      -8.2771      2.00000
     53      -8.2113      2.00000
     54      -8.1351      2.00000
     55      -8.1133      2.00000
     56      -7.9876      2.00000
     57      -7.5384      2.00000
     58      -7.5193      2.00000
     59      -7.4933      2.00000
     60      -7.4710      2.00000
     61      -7.3996      2.00000
     62      -7.3759      2.00000
     63      -7.3630      2.00000
     64      -7.3462      2.00000
     65      -7.0982      2.00000
     66      -7.0907      2.00000
     67      -7.0761      2.00000
     68      -7.0480      2.00000
     69      -6.7533      2.00000
     70      -6.6885      2.00000
     71      -6.6777      2.00000
     72      -6.6456      2.00000
     73      -6.5760      2.00000
     74      -6.5567      2.00000
     75      -6.4766      2.00000
     76      -6.4313      2.00000
     77      -6.3220      2.00000
     78      -6.3094      2.00000
     79      -6.2463      2.00000
     80      -6.2018      2.00000
     81      -5.9898      2.00000
     82      -5.9278      2.00000
     83      -5.8115      2.00000
     84      -5.7801      2.00000
     85      -5.6421      2.00000
     86      -5.6119      2.00000
     87      -5.5741      2.00000
     88      -5.5396      2.00000
     89      -5.5042      2.00000
     90      -5.4855      2.00000
     91      -5.4169      2.00000
     92      -5.3654      2.00000
     93      -5.2246      2.00000
     94      -5.1644      2.00000
     95      -5.1193      2.00000
     96      -5.1052      2.00000
     97      -4.8881      2.00000
     98      -4.8301      2.00000
     99      -4.7763      2.00000
    100      -4.7384      2.00000
    101      -4.6970      2.00000
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    103      -4.6250      2.00000
    104      -4.6133      2.00000
    105      -4.5838      2.00000
    106      -4.5139      2.00000
    107      -4.4626      2.00000
    108      -4.4261      2.00000
    109      -4.2658      2.00000
    110      -4.2479      2.00000
    111      -4.2405      2.00000
    112      -4.2163      2.00000
    113      -4.1149      2.00000
    114      -4.0410      2.00000
    115      -4.0106      2.00000
    116      -3.8818      2.00000
    117      -3.3341      2.00000
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    123      -2.6225      2.00000
    124      -2.5352      2.00000
    125      -2.4784      2.00000
    126      -2.4237      2.00000
    127      -2.3673      2.00000
    128      -2.3324      2.00000
    129      -2.2976      2.00000
    130      -2.2731      2.00000
    131      -2.2429      2.00000
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    133      -2.1742      2.00000
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    138      -1.9910      2.00000
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    140      -1.9269      2.00000
    141      -1.8614      2.00000
    142      -1.8007      2.00000
    143      -1.7551      2.00000
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    145      -1.4828      2.00000
    146      -1.4482      2.00000
    147      -1.3475      2.00000
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    149      -1.2338      2.00000
    150      -1.1682      2.00000
    151      -1.1346      2.00000
    152      -1.1052      2.00000
    153      -0.9565      2.00080
    154      -0.8918      2.01228
    155      -0.8316      2.05738
    156      -0.7745      2.02468
    157       3.5979      0.00000
    158       3.6418      0.00000
    159       3.7050      0.00000
    160       3.7632      0.00000
    161       3.8289      0.00000
    162       3.8771      0.00000
    163       3.9057      0.00000
    164       3.9485      0.00000
    165       4.1323      0.00000
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    168       4.3317      0.00000
    169       5.0682      0.00000
    170       5.4355      0.00000
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    175       6.0466      0.00000
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    179       6.4605      0.00000
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    181       7.0555      0.00000
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    183       7.2680      0.00000
    184       7.3388      0.00000
    185       7.6649      0.00000
    186       7.7626      0.00000
    187       7.8534      0.00000
    188       7.9515      0.00000
    189       8.0368      0.00000
    190       8.0686      0.00000
    191       8.1413      0.00000
    192       8.2210      0.00000
    193       8.3412      0.00000
    194       8.3692      0.00000
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    196       8.4792      0.00000
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    198       8.6656      0.00000
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    200       8.9436      0.00000
    201       9.0510      0.00000
    202       9.1137      0.00000
    203       9.1681      0.00000
    204       9.2759      0.00000
    205       9.3031      0.00000
    206       9.4120      0.00000
    207       9.5104      0.00000
    208       9.5712      0.00000
    209       9.6620      0.00000
    210       9.7462      0.00000
    211       9.8140      0.00000
    212       9.8995      0.00000
    213       9.9866      0.00000
    214      10.0332      0.00000
    215      10.1086      0.00000
    216      10.1507      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0212      2.00000
      2     -21.9966      2.00000
      3     -21.9699      2.00000
      4     -21.9544      2.00000
      5     -21.8792      2.00000
      6     -21.8767      2.00000
      7     -21.8421      2.00000
      8     -21.8359      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7849      2.00000
     12     -21.7760      2.00000
     13     -20.0375      2.00000
     14     -20.0338      2.00000
     15     -20.0320      2.00000
     16     -20.0313      2.00000
     17     -19.7835      2.00000
     18     -19.7524      2.00000
     19     -19.7051      2.00000
     20     -19.6845      2.00000
     21     -19.6053      2.00000
     22     -19.6021      2.00000
     23     -19.5468      2.00000
     24     -19.5454      2.00000
     25     -19.5065      2.00000
     26     -19.5003      2.00000
     27     -19.4686      2.00000
     28     -19.4642      2.00000
     29     -14.4685      2.00000
     30     -14.4651      2.00000
     31     -14.4645      2.00000
     32     -14.4628      2.00000
     33      -9.8347      2.00000
     34      -9.8041      2.00000
     35      -9.7543      2.00000
     36      -9.7145      2.00000
     37      -9.6377      2.00000
     38      -9.6264      2.00000
     39      -9.5846      2.00000
     40      -9.5588      2.00000
     41      -9.3844      2.00000
     42      -9.2988      2.00000
     43      -9.2655      2.00000
     44      -9.2206      2.00000
     45      -8.7194      2.00000
     46      -8.7060      2.00000
     47      -8.5852      2.00000
     48      -8.5759      2.00000
     49      -8.4116      2.00000
     50      -8.3617      2.00000
     51      -8.3028      2.00000
     52      -8.2774      2.00000
     53      -8.2104      2.00000
     54      -8.1352      2.00000
     55      -8.1133      2.00000
     56      -7.9870      2.00000
     57      -7.5397      2.00000
     58      -7.5198      2.00000
     59      -7.4936      2.00000
     60      -7.4698      2.00000
     61      -7.3996      2.00000
     62      -7.3755      2.00000
     63      -7.3650      2.00000
     64      -7.3444      2.00000
     65      -7.0992      2.00000
     66      -7.0910      2.00000
     67      -7.0753      2.00000
     68      -7.0477      2.00000
     69      -6.7537      2.00000
     70      -6.6902      2.00000
     71      -6.6783      2.00000
     72      -6.6470      2.00000
     73      -6.5748      2.00000
     74      -6.5546      2.00000
     75      -6.4765      2.00000
     76      -6.4297      2.00000
     77      -6.3230      2.00000
     78      -6.3088      2.00000
     79      -6.2453      2.00000
     80      -6.2034      2.00000
     81      -5.9904      2.00000
     82      -5.9271      2.00000
     83      -5.8133      2.00000
     84      -5.7785      2.00000
     85      -5.6430      2.00000
     86      -5.6095      2.00000
     87      -5.5744      2.00000
     88      -5.5412      2.00000
     89      -5.5041      2.00000
     90      -5.4848      2.00000
     91      -5.4173      2.00000
     92      -5.3654      2.00000
     93      -5.2241      2.00000
     94      -5.1646      2.00000
     95      -5.1196      2.00000
     96      -5.1050      2.00000
     97      -4.8884      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7386      2.00000
    101      -4.6967      2.00000
    102      -4.6693      2.00000
    103      -4.6254      2.00000
    104      -4.6128      2.00000
    105      -4.5836      2.00000
    106      -4.5140      2.00000
    107      -4.4627      2.00000
    108      -4.4262      2.00000
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    116      -3.8813      2.00000
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    123      -2.6227      2.00000
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    155      -0.8307      2.05814
    156      -0.7755      2.02790
    157       3.5973      0.00000
    158       3.6436      0.00000
    159       3.7027      0.00000
    160       3.7652      0.00000
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    212       9.8997      0.00000
    213       9.9869      0.00000
    214      10.0337      0.00000
    215      10.1087      0.00000
    216      10.1522      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.379  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.624   0.022   0.094
  0.037  -0.046  -0.017  -9.408  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.482
 -0.127   0.162  11.624   0.022   0.094 -14.097  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.482  -0.126  -0.054 -13.906
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.566   0.000   5.137
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.559   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.132
 18        1.570   3.561   0.000   5.131
 19        1.570   3.561   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.562   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.875   1.710   0.000   2.584
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.629   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.393   9.916  10.687
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.944 131.271  39.663 249.879

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.75: real time    3.76
    STRESS:  cpu time    7.54: real time    7.54
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3832.83326 -2964.39898 -3820.87004    -1.27432    -0.10797     0.85820
  Hartree  3197.63073  3661.69808  3274.16671    -0.55370     0.03735     0.36634
  E(xc)   -1437.41612 -1435.01861 -1436.89608    -0.00106    -0.00058     0.00109
  Local   -3198.03077 -4501.36299 -3306.91317     1.67117     0.05983    -1.15804
  n-local  -948.42399  -979.42951  -965.28633    -0.00399     0.00202     0.01064
  augment   313.69375   319.29476   317.86689     0.00716     0.00226    -0.00827
  Kinetic  5261.23080  5254.23739  5293.59488     0.10140     0.00829    -0.14254
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.04489     0.21388     0.85660    -0.05334     0.00120    -0.07257
  in kB       2.19080     0.44843     1.79602    -0.11185     0.00251    -0.15215
  external pressure =        1.48 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.908E+02 -.114E+03   -.884E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.111E-02 0.305E-03 -.196E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.173E-02 -.521E-03 0.247E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.154E-02 0.153E-03 -.124E-02
   -.100E+03 -.910E+02 -.114E+03   0.884E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.104E-02 -.111E-03 0.158E-02
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.555E-03 0.102E-02 -.171E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.820E-03 -.613E-03 0.172E-02
   0.833E+02 0.987E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.106E-02 0.104E-02 -.230E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.119E-02 -.136E-02 0.264E-02
   -.764E+02 -.895E+02 0.125E+03   0.113E+03 0.774E+02 -.145E+03   -.366E+02 0.121E+02 0.192E+02   -.205E-02 0.497E-02 -.542E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.714E-03 0.146E-02 0.408E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.757E-03 -.112E-02 -.324E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.542E-04 -.586E-04 0.325E-02
   -.642E+02 -.752E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.193E+02   0.456E-02 -.401E-02 -.189E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.650E-03 0.281E-03 0.311E-02
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.108E-02 -.153E-02 -.395E-02
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.166E-02 0.248E-03 0.390E-02
   -.821E+02 -.160E+03 -.510E+01   0.914E+02 0.183E+03 -.284E+02   -.930E+01 -.228E+02 0.335E+02   0.744E-04 -.696E-03 -.265E-03
   0.820E+02 0.160E+03 -.490E+01   -.913E+02 -.183E+03 -.286E+02   0.931E+01 0.228E+02 0.335E+02   0.508E-03 0.885E-04 0.454E-03
   -.819E+02 0.160E+03 -.486E+01   0.912E+02 -.183E+03 -.287E+02   -.932E+01 0.228E+02 0.335E+02   -.611E-04 -.207E-03 0.837E-04
   0.820E+02 -.160E+03 -.485E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.519E-03 0.496E-03 -.239E-03
   0.995E+01 -.161E+03 0.402E+01   -.198E+02 0.185E+03 0.298E+02   0.983E+01 -.245E+02 -.338E+02   0.131E-03 -.831E-03 0.353E-02
   -.993E+01 0.161E+03 0.425E+01   0.198E+02 -.185E+03 0.296E+02   -.984E+01 0.245E+02 -.339E+02   0.674E-03 -.165E-02 -.330E-02
   0.996E+01 0.161E+03 0.408E+01   -.198E+02 -.185E+03 0.298E+02   0.983E+01 0.245E+02 -.338E+02   -.320E-03 0.163E-03 0.343E-02
   -.996E+01 -.161E+03 0.418E+01   0.198E+02 0.185E+03 0.297E+02   -.984E+01 -.245E+02 -.339E+02   -.546E-03 0.107E-02 -.316E-02
   -.587E+02 0.811E+02 0.411E+02   0.631E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.948E-03 0.889E-03 -.162E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.449E+02   0.439E+01 -.494E+01 0.395E+01   -.725E-03 -.730E-03 0.179E-02
   -.588E+02 -.811E+02 0.411E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.868E-03 0.995E-03 -.172E-02
   0.587E+02 0.811E+02 0.410E+02   -.631E+02 -.861E+02 -.449E+02   0.439E+01 0.494E+01 0.395E+01   0.110E-02 -.322E-03 0.182E-02
   0.436E+02 0.383E+02 -.913E+02   -.467E+02 -.417E+02 0.977E+02   0.303E+01 0.340E+01 -.631E+01   0.293E-02 -.247E-02 -.185E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.725E-03 0.324E-03 0.195E-02
   0.425E+02 -.388E+02 -.920E+02   -.455E+02 0.422E+02 0.984E+02   0.300E+01 -.343E+01 -.637E+01   -.127E-02 -.112E-02 -.190E-02
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.766E-03 0.385E-03 0.203E-02
   -.271E+02 0.110E+03 -.476E+01   0.274E+02 -.118E+03 0.461E+01   -.291E+00 0.777E+01 0.152E+00   0.385E-04 -.126E-03 0.103E-02
   0.271E+02 -.110E+03 -.472E+01   -.274E+02 0.118E+03 0.457E+01   0.289E+00 -.776E+01 0.152E+00   0.292E-03 0.204E-03 -.667E-03
   -.271E+02 -.110E+03 -.470E+01   0.274E+02 0.118E+03 0.455E+01   -.289E+00 -.777E+01 0.152E+00   -.194E-03 0.685E-04 0.145E-02
   0.271E+02 0.110E+03 -.466E+01   -.274E+02 -.118E+03 0.452E+01   0.289E+00 0.777E+01 0.151E+00   -.459E-03 0.344E-03 -.135E-02
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   0.401E-03 0.412E-03 -.584E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.109E-03 -.122E-03 0.542E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.209E-03 0.265E-03 -.550E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.206E-03 -.103E-03 0.567E-03
   0.202E+02 0.208E+02 -.458E+02   -.225E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.836E-03 -.120E-04 -.860E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.324E-03 0.136E-03 0.383E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.504E+02   0.222E+01 -.247E+01 -.466E+01   -.207E-03 -.138E-03 -.293E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.321E-03 0.159E-03 0.428E-03
   -.710E+01 0.548E+02 -.756E+00   0.741E+01 -.605E+02 0.658E+00   -.312E+00 0.569E+01 0.947E-01   0.341E-05 0.366E-05 0.269E-03
   0.710E+01 -.548E+02 -.811E+00   -.741E+01 0.605E+02 0.711E+00   0.312E+00 -.569E+01 0.957E-01   0.889E-06 0.483E-04 -.194E-03
   -.709E+01 -.548E+02 -.749E+00   0.740E+01 0.605E+02 0.651E+00   -.312E+00 -.569E+01 0.947E-01   -.427E-04 0.131E-03 0.362E-03
   0.709E+01 0.548E+02 -.741E+00   -.740E+01 -.605E+02 0.644E+00   0.312E+00 0.569E+01 0.945E-01   -.167E-03 -.707E-04 -.383E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.197E-04 -.146E-03 0.117E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.156E-03 0.159E-03 -.596E-04
   -.118E+02 0.278E+02 0.234E+02   0.123E+02 -.337E+02 -.259E+02   -.509E+00 0.593E+01 0.257E+01   0.249E-04 -.140E-03 0.765E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.337E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.247E-03 0.287E-03 0.515E-04
   0.361E+01 0.244E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   0.129E-04 -.420E-05 -.178E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.352E+02   0.728E+00 -.464E+01 0.479E+01   -.163E-03 -.281E-04 -.264E-04
   0.360E+01 -.244E+02 0.305E+02   -.287E+01 0.290E+02 -.352E+02   -.728E+00 -.464E+01 0.479E+01   0.126E-04 0.132E-03 -.295E-04
   -.361E+01 0.244E+02 0.304E+02   0.288E+01 -.290E+02 -.352E+02   0.728E+00 0.464E+01 0.479E+01   0.172E-03 -.845E-04 0.174E-03
   -.389E+02 0.804E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.192E-03 -.894E-04 0.509E-03
   0.389E+02 -.805E+00 -.191E+02   -.436E+02 0.180E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.349E-03 -.455E-04 -.310E-03
   -.389E+02 -.804E+00 -.191E+02   0.436E+02 0.180E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.751E-05 0.690E-04 0.450E-03
   0.389E+02 0.843E+00 -.191E+02   -.436E+02 -.183E+01 0.236E+02   0.472E+01 0.993E+00 -.457E+01   0.716E-03 0.846E-04 -.952E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.161E-03 -.634E-04 0.483E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.232E-03 0.183E-03 -.466E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.118E-03 -.104E-03 0.543E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.427E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.255E-03 0.323E-03 -.607E-03
   0.157E+02 0.323E+02 -.306E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.782E-04 -.735E-04 0.521E-03
   -.157E+02 -.323E+02 -.305E+02   0.153E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.159E-03 -.261E-03 -.544E-03
   0.157E+02 -.323E+02 -.306E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.103E-03 0.182E-03 0.578E-03
   -.156E+02 0.324E+02 -.305E+02   0.152E+02 -.376E+02 0.352E+02   0.434E+00 0.528E+01 -.467E+01   -.757E-04 -.976E-04 -.820E-03
   -.511E+02 0.362E+00 0.463E+02   0.560E+02 0.100E+00 -.493E+02   -.495E+01 -.467E+00 0.294E+01   0.643E-04 -.415E-03 0.116E-02
   0.511E+02 -.360E+00 0.464E+02   -.561E+02 -.101E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.727E-03 0.145E-03 -.791E-03
   -.511E+02 -.393E+00 0.463E+02   0.561E+02 -.686E-01 -.492E+02   -.495E+01 0.467E+00 0.294E+01   0.184E-03 0.111E-03 0.930E-03
   0.511E+02 0.488E+00 0.463E+02   -.560E+02 -.257E-01 -.492E+02   0.495E+01 -.468E+00 0.294E+01   0.134E-02 0.693E-03 -.111E-02
   0.140E+03 0.201E+02 0.401E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.677E-03 -.292E-03 0.154E-02
   -.140E+03 -.201E+02 0.407E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.136E-02 -.602E-04 -.186E-02
   0.140E+03 -.201E+02 0.396E+01   -.168E+03 0.251E+02 -.195E+02   0.275E+02 -.497E+01 0.156E+02   0.746E-03 0.171E-03 0.200E-02
   -.140E+03 0.203E+02 0.402E+01   0.168E+03 -.252E+02 -.196E+02   -.275E+02 0.496E+01 0.156E+02   -.862E-03 0.535E-03 -.185E-02
   -.314E+02 0.631E+01 -.558E+00   0.307E+02 -.647E+01 0.490E+00   0.643E+00 0.151E+00 0.800E-01   0.189E-02 -.356E-02 -.617E-02
   0.310E+02 -.557E+01 -.130E+01   -.304E+02 0.572E+01 0.116E+01   -.643E+00 -.146E+00 0.124E+00   0.336E-03 -.116E-02 0.831E-02
   -.309E+02 -.558E+01 -.975E+00   0.303E+02 0.572E+01 0.862E+00   0.637E+00 -.141E+00 0.114E+00   -.144E-02 0.240E-03 -.472E-02
   0.310E+02 0.556E+01 -.121E+01   -.304E+02 -.570E+01 0.108E+01   -.641E+00 0.145E+00 0.118E+00   -.533E-03 0.584E-04 0.535E-02
 -----------------------------------------------------------------------------------------------
   0.189E+00 -.675E-01 -.867E+02   -.153E-12 -.444E-12 0.252E-12   -.193E+00 0.728E-01 0.866E+02   0.466E-02 -.551E-02 0.958E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008980     -0.002528      0.001843
      5.85174      4.41008      7.77832         0.008259     -0.001128      0.003545
      7.23227      0.58482      2.05292        -0.008530      0.000109      0.002324
      1.49040      7.06570      7.77832         0.008840      0.000511      0.002539
      1.17849      1.78907      2.03720        -0.002925      0.005888      0.001980
      7.54419      5.86146      7.76259         0.001783     -0.006582      0.002945
      5.53982      2.03619      2.03720        -0.001863     -0.006109      0.002508
      3.18285      5.61433      7.76259         0.002771      0.006587      0.002690
      3.88750      5.58035      0.48655         0.126319     -0.020812     -0.115659
      4.83517      2.07017      6.20445         0.001469     -0.001357     -0.000578
      8.24884      5.89543      0.47905        -0.002747     -0.001805     -0.000774
      0.47384      1.75509      6.20445         0.002034      0.001399     -0.001537
      2.19921      7.04183      0.44383         0.010584      0.005632     -0.026624
      6.52346      0.60869      6.16923        -0.003090      0.000450     -0.000443
      6.56055      4.43396      0.44383         0.001179     -0.000336     -0.001556
      2.16213      3.21657      6.16923        -0.003080     -0.000392     -0.001027
      4.95944      4.93485      3.06032         0.004044     -0.006742      0.000729
      3.76324      2.71567      8.78572        -0.001479      0.006766     -0.004146
      0.59810      6.54093      3.06032         0.000304      0.006048     -0.004073
      8.12457      1.10959      8.78572        -0.002183     -0.004373     -0.006392
      4.40000      4.87738      5.22096        -0.000870     -0.005905      0.004374
      4.32268      2.77314     10.94636         0.000266      0.008814      0.003013
      0.03866      6.59841      5.22096        -0.000331      0.005977      0.004481
      8.68401      1.05212     10.94636        -0.000231     -0.006425      0.000941
      2.37244      2.12406      1.73943         0.015501     -0.015176     -0.013520
      6.35023      5.52646      7.46483        -0.014384      0.016870     -0.014228
      6.73378      1.70120      1.73943         0.014463      0.015745     -0.013352
      1.98889      5.94933      7.46483        -0.015610     -0.016091     -0.014497
      2.81168      6.04831      0.95156        -0.119145      0.015513      0.132322
      5.91099      1.60222      6.67695         0.005340      0.007410      0.012794
      7.17302      5.42748      0.95156        -0.003939      0.008533      0.013342
      1.54966      2.22304      6.67695         0.005264     -0.007497      0.013098
      4.70718      4.30298      4.13649         0.000481      0.015609      0.002494
      4.01549      3.34754      9.86189         0.000029     -0.017555      0.005124
      0.34584      7.17281      4.13649        -0.000490     -0.014767      0.002879
      8.37683      0.47772      9.86189         0.001215      0.014716      0.006176
      2.98832      1.39735      1.17067        -0.001319      0.001783      0.001027
      5.73435      6.25318      6.89606         0.000958     -0.002233      0.000997
      7.34966      2.42791      1.17067        -0.000956     -0.002196      0.001112
      1.37301      5.22261      6.89606         0.001069      0.002268      0.001009
      2.37727      5.57205      1.85315        -0.023557      0.005719      0.001057
      6.34540      2.07847      7.57855        -0.000200     -0.001105     -0.000500
      6.73861      5.90374      1.85315         0.000199     -0.001221     -0.000481
      1.98406      1.74679      7.57855        -0.000384      0.001047     -0.000570
      4.76269      3.19589      4.11436        -0.000337      0.000933     -0.001233
      3.95998      4.45464      9.83976         0.000103      0.000342     -0.002027
      0.40136      0.62937      4.11436        -0.000141     -0.000965     -0.001176
      8.32132      7.02115      9.83976         0.000214      0.000901     -0.001179
      0.71609      4.85159      3.46300        -0.000207      0.002698      0.000838
      8.00658      2.79893      9.18840         0.000792     -0.002440      0.001364
      5.07743      6.62420      3.46300        -0.000969     -0.002980      0.001144
      3.64524      1.02633      9.18840         0.000545      0.002431      0.001239
      0.74117      3.15247      3.13074        -0.002685      0.007687      0.007745
      7.98150      4.49805      8.85614         0.002857     -0.007623      0.007865
      5.10251      0.67279      3.13074        -0.002951     -0.007719      0.007970
      3.62016      6.97773      8.85614         0.002768      0.007425      0.006699
      1.38574      3.72703      4.60455        -0.002886      0.002857     -0.007426
      7.33694      3.92350     10.32994         0.002857     -0.002654     -0.006738
      5.74708      0.09823      4.60455        -0.002924     -0.002813     -0.007356
      2.97560      7.55229     10.32994         0.000832      0.003537     -0.004351
      7.95018      4.68042      4.99747         0.003585     -0.003851     -0.001705
      0.77249      2.97011     10.72287        -0.003749      0.003816     -0.001449
      3.58884      6.79537      4.99747         0.003674      0.003823     -0.001768
      5.13383      0.85515     10.72287        -0.003421     -0.003980     -0.000535
      8.13240      3.03149      5.17369        -0.000754      0.006936     -0.004007
      0.59027      4.61903     10.89909         0.000457     -0.006600     -0.003466
      3.77106      0.79377      5.17369        -0.000637     -0.007036     -0.004037
      4.95161      6.85675     10.89909         0.002951      0.008070     -0.002421
      0.63090      3.88174      3.88237         0.009434     -0.005305     -0.001202
      8.09177      3.76879      9.60776        -0.008997      0.005360     -0.001542
      4.99224      7.59405      3.88237         0.009371      0.005659     -0.001335
      3.73043      0.05648      9.60776        -0.009144     -0.004934     -0.003133
      8.04581      3.79255      4.47702        -0.010542     -0.004322      0.003551
      0.67686      3.85797     10.20242         0.010685      0.004147      0.003539
      3.68447      0.03271      4.47702        -0.010566      0.004454      0.004056
      5.03820      7.61781     10.20242         0.007888     -0.008652      0.004837
      4.72373      3.82033      1.26521         0.004299     -0.008640      0.007709
      3.99894      3.83020      6.99060        -0.000383     -0.000169     -0.003893
      0.36239      0.00493      1.26521         0.002604     -0.002066     -0.001354
      8.36028      7.64559      6.99060        -0.000703      0.000616     -0.002608
 -----------------------------------------------------------------------------------
    total drift:                                0.000956     -0.000205     -0.158285


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62147156 eV

  energy  without entropy=     -482.63871435  energy(sigma->0) =     -482.62721916

 d Force = 0.7413557E-04[-0.102E-02, 0.117E-02]  d Energy = 0.6329160E-04 0.108E-04
 d Force =-0.5047476E+00[-0.505E+00,-0.505E+00]  d Ewald  =-0.5047825E+00 0.349E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  15/ 66
  Displacement:        1/  2
  Total:              29/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.03: real time    0.02
    ORTHCH:  cpu time    0.88: real time    0.88
     LOOP+:  cpu time   40.38: real time   58.87


----------------------------------------- Iteration   31(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.01
     EDDAV:  cpu time    4.77: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.86: real time    4.86

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.1576948E-03  (-0.9144229E-01)
 number of electron     312.0020587 magnetization 
 augmentation part       51.5850678 magnetization 

 Broyden mixing:
  rms(total) = 0.16243E-01    rms(broyden)= 0.16114E-01
  rms(prec ) = 0.18168E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.19524569
  -Hartree energ DENC   =    -10131.78107000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33160214
  PAW double counting   =     28145.33196185   -28906.47951191
  entropy T*S    EENTRO =         0.01714566
  eigenvalues    EBANDS =     -2544.23539514
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62131461 eV

  energy without entropy =     -482.63846027  energy(sigma->0) =     -482.62702983


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   31(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.42: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.49: real time    5.51

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.3245286E-03  (-0.7022805E-03)
 number of electron     312.0020587 magnetization 
 augmentation part       51.5856342 magnetization 

 Broyden mixing:
  rms(total) = 0.85614E-02    rms(broyden)= 0.85514E-02
  rms(prec ) = 0.98657E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4996
  1.4996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.19524569
  -Hartree energ DENC   =    -10131.62700039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32141643
  PAW double counting   =     28141.89774271   -28903.04395996
  entropy T*S    EENTRO =         0.01719701
  eigenvalues    EBANDS =     -2544.38098771
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62163914 eV

  energy without entropy =     -482.63883614  energy(sigma->0) =     -482.62737147


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   31(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.63: real time    5.63
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.71: real time    5.72

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) : 0.1183113E-03  (-0.3875970E-04)
 number of electron     312.0020587 magnetization 
 augmentation part       51.5857186 magnetization 

 Broyden mixing:
  rms(total) = 0.31011E-02    rms(broyden)= 0.30996E-02
  rms(prec ) = 0.35137E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4946
  0.9224  2.0668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.19524569
  -Hartree energ DENC   =    -10131.56592459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31834166
  PAW double counting   =     28139.85447119   -28900.98978752
  entropy T*S    EENTRO =         0.01722703
  eigenvalues    EBANDS =     -2544.44980138
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62152083 eV

  energy without entropy =     -482.63874785  energy(sigma->0) =     -482.62726317


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   31(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.78: real time    5.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.86: real time    5.87

 eigenvalue-minimisations  :  4872
 total energy-change (2. order) : 0.1823955E-06  (-0.1072923E-04)
 number of electron     312.0020587 magnetization 
 augmentation part       51.5857225 magnetization 

 Broyden mixing:
  rms(total) = 0.13499E-02    rms(broyden)= 0.13494E-02
  rms(prec ) = 0.15883E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3429
  2.1368  0.9459  0.9459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.19524569
  -Hartree energ DENC   =    -10131.55357740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31804324
  PAW double counting   =     28138.97463598   -28900.10624842
  entropy T*S    EENTRO =         0.01723646
  eigenvalues    EBANDS =     -2544.46556328
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62152064 eV

  energy without entropy =     -482.63875710  energy(sigma->0) =     -482.62726613


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   31(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.98: real time    5.98
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.05: real time    6.07

 eigenvalue-minimisations  :  5040
 total energy-change (2. order) : 0.9073178E-06  (-0.1235891E-05)
 number of electron     312.0020587 magnetization 
 augmentation part       51.5857255 magnetization 

 Broyden mixing:
  rms(total) = 0.78780E-03    rms(broyden)= 0.78762E-03
  rms(prec ) = 0.95085E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4363
  2.3296  1.3301  1.3301  0.7555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.19524569
  -Hartree energ DENC   =    -10131.55453931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31817324
  PAW double counting   =     28138.65598745   -28899.78909769
  entropy T*S    EENTRO =         0.01723471
  eigenvalues    EBANDS =     -2544.46323092
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62151974 eV

  energy without entropy =     -482.63875444  energy(sigma->0) =     -482.62726464


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   31(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.19: real time    6.20
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.23: real time    6.24

 eigenvalue-minimisations  :  5256
 total energy-change (2. order) : 0.5815109E-06  (-0.3343157E-06)
 number of electron     312.0020587 magnetization 
 augmentation part       51.5857255 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.19524569
  -Hartree energ DENC   =    -10131.55318996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31820006
  PAW double counting   =     28138.37796333   -28899.51130447
  entropy T*S    EENTRO =         0.01723477
  eigenvalues    EBANDS =     -2544.46437567
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62151915 eV

  energy without entropy =     -482.63875393  energy(sigma->0) =     -482.62726408


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8711
   2-  1s   -505.8684
   3-  1s   -505.8701
   4-  1s   -505.8686
   5-  1s   -506.0282
   6-  1s   -506.0264
   7-  1s   -506.0276
   8-  1s   -506.0260
   9-  1s   -506.0305
  10-  1s   -506.0319
  11-  1s   -506.0326
  12-  1s   -506.0318
  13-  1s   -506.1528
  14-  1s   -506.1469
  15-  1s   -506.1469
  16-  1s   -506.1466
  17-  1s   -505.9766
  18-  1s   -505.9714
  19-  1s   -505.9757
  20-  1s   -505.9740
  21-  1s   -505.9176
  22-  1s   -505.9130
  23-  1s   -505.9173
  24-  1s   -505.9167
  25-  1s   -267.2590
  26-  1s   -267.2567
  27-  1s   -267.2578
  28-  1s   -267.2566
  29-  1s   -267.3842
  30-  1s   -267.3739
  31-  1s   -267.3744
  32-  1s   -267.3738
  33-  1s   -267.2769
  34-  1s   -267.2708
  35-  1s   -267.2766
  36-  1s   -267.2753
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3154
  70-  1s   -378.3141
  71-  1s   -378.3152
  72-  1s   -378.3124
  73-  1s   -376.6146
  74-  1s   -376.6137
  75-  1s   -376.6149
  76-  1s   -376.6092
  77-  1s  -9518.5440  2s  -1151.9878  2p   -997.6381  3s   -123.5717  3p    -77.7690
     
  78-  1s  -9518.5424  2s  -1151.9864  2p   -997.6367  3s   -123.5709  3p    -77.7683
     
  79-  1s  -9518.5451  2s  -1151.9891  2p   -997.6394  3s   -123.5734  3p    -77.7708
     
  80-  1s  -9518.5429  2s  -1151.9870  2p   -997.6373  3s   -123.5714  3p    -77.7688
     

 E-fermi :  -0.6828     XC(G=0):  -8.6686     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0675      2.00000
      2     -22.0231      2.00000
      3     -21.9407      2.00000
      4     -21.9341      2.00000
      5     -21.8677      2.00000
      6     -21.8665      2.00000
      7     -21.8352      2.00000
      8     -21.8229      2.00000
      9     -21.8086      2.00000
     10     -21.7900      2.00000
     11     -21.7841      2.00000
     12     -21.7672      2.00000
     13     -20.0412      2.00000
     14     -20.0340      2.00000
     15     -20.0320      2.00000
     16     -20.0292      2.00000
     17     -19.8432      2.00000
     18     -19.7913      2.00000
     19     -19.6566      2.00000
     20     -19.6471      2.00000
     21     -19.5975      2.00000
     22     -19.5800      2.00000
     23     -19.5559      2.00000
     24     -19.5424      2.00000
     25     -19.5184      2.00000
     26     -19.4684      2.00000
     27     -19.4671      2.00000
     28     -19.4648      2.00000
     29     -14.4695      2.00000
     30     -14.4674      2.00000
     31     -14.4619      2.00000
     32     -14.4594      2.00000
     33      -9.9379      2.00000
     34      -9.8839      2.00000
     35      -9.8649      2.00000
     36      -9.8061      2.00000
     37      -9.7415      2.00000
     38      -9.6708      2.00000
     39      -9.5976      2.00000
     40      -9.5921      2.00000
     41      -9.2706      2.00000
     42      -9.1522      2.00000
     43      -9.1294      2.00000
     44      -9.0396      2.00000
     45      -8.5985      2.00000
     46      -8.5963      2.00000
     47      -8.5916      2.00000
     48      -8.5704      2.00000
     49      -8.5226      2.00000
     50      -8.5209      2.00000
     51      -8.2617      2.00000
     52      -8.2451      2.00000
     53      -8.2317      2.00000
     54      -8.2241      2.00000
     55      -7.8150      2.00000
     56      -7.6443      2.00000
     57      -7.6268      2.00000
     58      -7.6078      2.00000
     59      -7.5382      2.00000
     60      -7.4421      2.00000
     61      -7.4288      2.00000
     62      -7.4190      2.00000
     63      -7.3518      2.00000
     64      -7.3356      2.00000
     65      -7.1522      2.00000
     66      -7.1362      2.00000
     67      -7.1289      2.00000
     68      -7.0482      2.00000
     69      -6.8047      2.00000
     70      -6.7688      2.00000
     71      -6.7380      2.00000
     72      -6.7279      2.00000
     73      -6.6515      2.00000
     74      -6.5493      2.00000
     75      -6.4858      2.00000
     76      -6.3974      2.00000
     77      -6.2660      2.00000
     78      -6.2065      2.00000
     79      -6.1097      2.00000
     80      -6.0822      2.00000
     81      -6.0522      2.00000
     82      -5.9064      2.00000
     83      -5.7567      2.00000
     84      -5.7147      2.00000
     85      -5.6796      2.00000
     86      -5.5967      2.00000
     87      -5.5742      2.00000
     88      -5.5531      2.00000
     89      -5.4947      2.00000
     90      -5.4476      2.00000
     91      -5.4175      2.00000
     92      -5.4025      2.00000
     93      -5.3014      2.00000
     94      -5.2332      2.00000
     95      -5.1429      2.00000
     96      -5.0653      2.00000
     97      -4.9865      2.00000
     98      -4.9591      2.00000
     99      -4.8245      2.00000
    100      -4.7699      2.00000
    101      -4.7547      2.00000
    102      -4.6334      2.00000
    103      -4.5854      2.00000
    104      -4.5691      2.00000
    105      -4.5183      2.00000
    106      -4.4821      2.00000
    107      -4.4394      2.00000
    108      -4.4194      2.00000
    109      -4.2610      2.00000
    110      -4.2436      2.00000
    111      -4.2039      2.00000
    112      -4.1353      2.00000
    113      -4.0993      2.00000
    114      -3.8961      2.00000
    115      -3.7734      2.00000
    116      -3.7680      2.00000
    117      -3.7468      2.00000
    118      -3.3498      2.00000
    119      -2.9824      2.00000
    120      -2.8443      2.00000
    121      -2.8110      2.00000
    122      -2.7214      2.00000
    123      -2.6724      2.00000
    124      -2.6629      2.00000
    125      -2.5896      2.00000
    126      -2.5054      2.00000
    127      -2.4759      2.00000
    128      -2.4432      2.00000
    129      -2.3613      2.00000
    130      -2.3131      2.00000
    131      -2.2924      2.00000
    132      -2.2892      2.00000
    133      -2.2027      2.00000
    134      -2.1680      2.00000
    135      -2.1074      2.00000
    136      -2.0874      2.00000
    137      -2.0763      2.00000
    138      -2.0564      2.00000
    139      -1.8702      2.00000
    140      -1.8645      2.00000
    141      -1.8271      2.00000
    142      -1.6551      2.00000
    143      -1.6424      2.00000
    144      -1.6302      2.00000
    145      -1.3529      2.00000
    146      -1.3067      2.00000
    147      -1.3059      2.00000
    148      -1.2422      2.00000
    149      -1.2409      2.00000
    150      -1.2140      2.00000
    151      -1.1645      2.00000
    152      -1.0574      2.00000
    153      -1.0272      2.00001
    154      -0.8155      2.06810
    155      -0.7464      1.87125
    156      -0.6966      1.23116
    157       3.5893      0.00000
    158       3.6295      0.00000
    159       3.6906      0.00000
    160       3.7614      0.00000
    161       3.7817      0.00000
    162       3.8881      0.00000
    163       4.0204      0.00000
    164       4.0699      0.00000
    165       4.1126      0.00000
    166       4.1256      0.00000
    167       4.2112      0.00000
    168       4.3915      0.00000
    169       4.6190      0.00000
    170       5.1038      0.00000
    171       5.7016      0.00000
    172       5.8613      0.00000
    173       6.0736      0.00000
    174       6.1384      0.00000
    175       6.3190      0.00000
    176       6.3983      0.00000
    177       6.5809      0.00000
    178       6.5965      0.00000
    179       6.7145      0.00000
    180       6.7669      0.00000
    181       6.8681      0.00000
    182       7.1130      0.00000
    183       7.1317      0.00000
    184       7.4112      0.00000
    185       7.4685      0.00000
    186       7.6089      0.00000
    187       7.7304      0.00000
    188       7.7437      0.00000
    189       7.8670      0.00000
    190       7.9214      0.00000
    191       8.0123      0.00000
    192       8.2312      0.00000
    193       8.2330      0.00000
    194       8.2649      0.00000
    195       8.3172      0.00000
    196       8.4375      0.00000
    197       8.5591      0.00000
    198       8.7080      0.00000
    199       8.7357      0.00000
    200       8.7651      0.00000
    201       8.9234      0.00000
    202       9.0866      0.00000
    203       9.2598      0.00000
    204       9.2771      0.00000
    205       9.2808      0.00000
    206       9.3797      0.00000
    207       9.4440      0.00000
    208       9.5960      0.00000
    209       9.7443      0.00000
    210       9.7467      0.00000
    211       9.7588      0.00000
    212       9.9035      0.00000
    213       9.9971      0.00000
    214      10.1733      0.00000
    215      10.1803      0.00000
    216      10.1916      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0413      2.00000
      2     -22.0022      2.00000
      3     -21.9802      2.00000
      4     -21.9566      2.00000
      5     -21.8551      2.00000
      6     -21.8532      2.00000
      7     -21.8355      2.00000
      8     -21.8289      2.00000
      9     -21.8071      2.00000
     10     -21.7997      2.00000
     11     -21.7816      2.00000
     12     -21.7716      2.00000
     13     -20.0386      2.00000
     14     -20.0341      2.00000
     15     -20.0329      2.00000
     16     -20.0300      2.00000
     17     -19.8012      2.00000
     18     -19.7566      2.00000
     19     -19.7098      2.00000
     20     -19.6857      2.00000
     21     -19.5767      2.00000
     22     -19.5599      2.00000
     23     -19.5488      2.00000
     24     -19.5413      2.00000
     25     -19.5153      2.00000
     26     -19.4888      2.00000
     27     -19.4733      2.00000
     28     -19.4718      2.00000
     29     -14.4676      2.00000
     30     -14.4655      2.00000
     31     -14.4637      2.00000
     32     -14.4609      2.00000
     33      -9.9217      2.00000
     34      -9.8919      2.00000
     35      -9.8395      2.00000
     36      -9.8107      2.00000
     37      -9.7193      2.00000
     38      -9.6566      2.00000
     39      -9.6431      2.00000
     40      -9.6183      2.00000
     41      -9.2397      2.00000
     42      -9.1816      2.00000
     43      -9.0571      2.00000
     44      -9.0249      2.00000
     45      -8.6119      2.00000
     46      -8.6027      2.00000
     47      -8.5881      2.00000
     48      -8.5778      2.00000
     49      -8.4765      2.00000
     50      -8.4166      2.00000
     51      -8.2997      2.00000
     52      -8.2581      2.00000
     53      -8.2431      2.00000
     54      -8.1905      2.00000
     55      -8.1108      2.00000
     56      -7.9639      2.00000
     57      -7.5906      2.00000
     58      -7.5269      2.00000
     59      -7.4507      2.00000
     60      -7.4184      2.00000
     61      -7.4175      2.00000
     62      -7.3909      2.00000
     63      -7.3862      2.00000
     64      -7.3542      2.00000
     65      -7.1425      2.00000
     66      -7.1292      2.00000
     67      -7.0792      2.00000
     68      -7.0571      2.00000
     69      -6.7832      2.00000
     70      -6.7299      2.00000
     71      -6.6825      2.00000
     72      -6.6350      2.00000
     73      -6.5878      2.00000
     74      -6.5626      2.00000
     75      -6.4220      2.00000
     76      -6.3944      2.00000
     77      -6.3060      2.00000
     78      -6.2461      2.00000
     79      -6.2121      2.00000
     80      -6.1379      2.00000
     81      -5.9818      2.00000
     82      -5.8475      2.00000
     83      -5.8410      2.00000
     84      -5.7251      2.00000
     85      -5.6893      2.00000
     86      -5.6148      2.00000
     87      -5.5810      2.00000
     88      -5.5553      2.00000
     89      -5.5076      2.00000
     90      -5.4908      2.00000
     91      -5.4284      2.00000
     92      -5.4170      2.00000
     93      -5.1941      2.00000
     94      -5.1611      2.00000
     95      -5.1481      2.00000
     96      -5.0740      2.00000
     97      -4.8652      2.00000
     98      -4.8108      2.00000
     99      -4.7858      2.00000
    100      -4.6901      2.00000
    101      -4.6795      2.00000
    102      -4.6265      2.00000
    103      -4.6240      2.00000
    104      -4.5687      2.00000
    105      -4.5651      2.00000
    106      -4.5114      2.00000
    107      -4.4949      2.00000
    108      -4.4377      2.00000
    109      -4.2513      2.00000
    110      -4.2290      2.00000
    111      -4.1593      2.00000
    112      -4.1440      2.00000
    113      -4.1037      2.00000
    114      -4.0455      2.00000
    115      -4.0243      2.00000
    116      -3.9784      2.00000
    117      -3.6308      2.00000
    118      -3.2884      2.00000
    119      -3.2713      2.00000
    120      -3.1077      2.00000
    121      -2.6445      2.00000
    122      -2.6430      2.00000
    123      -2.5925      2.00000
    124      -2.5398      2.00000
    125      -2.4782      2.00000
    126      -2.4326      2.00000
    127      -2.3987      2.00000
    128      -2.3950      2.00000
    129      -2.3096      2.00000
    130      -2.2702      2.00000
    131      -2.2417      2.00000
    132      -2.2001      2.00000
    133      -2.1938      2.00000
    134      -2.1638      2.00000
    135      -2.1450      2.00000
    136      -2.1193      2.00000
    137      -2.0773      2.00000
    138      -2.0140      2.00000
    139      -1.9762      2.00000
    140      -1.8601      2.00000
    141      -1.8550      2.00000
    142      -1.7273      2.00000
    143      -1.6650      2.00000
    144      -1.6595      2.00000
    145      -1.3651      2.00000
    146      -1.2936      2.00000
    147      -1.2856      2.00000
    148      -1.2705      2.00000
    149      -1.1883      2.00000
    150      -1.1795      2.00000
    151      -1.0917      2.00000
    152      -1.0400      2.00001
    153      -0.9922      2.00011
    154      -0.9051      2.00728
    155      -0.8502      2.03939
    156      -0.8213      2.06459
    157       3.6004      0.00000
    158       3.6722      0.00000
    159       3.7461      0.00000
    160       3.8119      0.00000
    161       3.8476      0.00000
    162       3.8700      0.00000
    163       3.9479      0.00000
    164       3.9832      0.00000
    165       4.0915      0.00000
    166       4.1525      0.00000
    167       4.2194      0.00000
    168       4.3334      0.00000
    169       4.8231      0.00000
    170       5.2866      0.00000
    171       5.2943      0.00000
    172       5.6496      0.00000
    173       6.0296      0.00000
    174       6.0913      0.00000
    175       6.2615      0.00000
    176       6.3016      0.00000
    177       6.5866      0.00000
    178       6.6036      0.00000
    179       6.7461      0.00000
    180       6.8535      0.00000
    181       6.9327      0.00000
    182       7.0515      0.00000
    183       7.1402      0.00000
    184       7.2975      0.00000
    185       7.4423      0.00000
    186       7.5849      0.00000
    187       7.6270      0.00000
    188       7.8733      0.00000
    189       7.9655      0.00000
    190       7.9942      0.00000
    191       8.1628      0.00000
    192       8.1971      0.00000
    193       8.3441      0.00000
    194       8.4211      0.00000
    195       8.4650      0.00000
    196       8.5288      0.00000
    197       8.6284      0.00000
    198       8.7014      0.00000
    199       8.7906      0.00000
    200       8.9030      0.00000
    201       9.0022      0.00000
    202       9.1242      0.00000
    203       9.1618      0.00000
    204       9.2246      0.00000
    205       9.2474      0.00000
    206       9.2976      0.00000
    207       9.3238      0.00000
    208       9.5393      0.00000
    209       9.6529      0.00000
    210       9.7177      0.00000
    211       9.9637      0.00000
    212      10.0209      0.00000
    213      10.0674      0.00000
    214      10.0990      0.00000
    215      10.1421      0.00000
    216      10.1596      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0366      2.00000
      2     -22.0086      2.00000
      3     -21.9319      2.00000
      4     -21.9247      2.00000
      5     -21.9008      2.00000
      6     -21.8924      2.00000
      7     -21.8290      2.00000
      8     -21.8241      2.00000
      9     -21.8073      2.00000
     10     -21.7990      2.00000
     11     -21.7889      2.00000
     12     -21.7738      2.00000
     13     -20.0364      2.00000
     14     -20.0327      2.00000
     15     -20.0322      2.00000
     16     -20.0294      2.00000
     17     -19.8102      2.00000
     18     -19.7737      2.00000
     19     -19.6542      2.00000
     20     -19.6431      2.00000
     21     -19.6347      2.00000
     22     -19.6288      2.00000
     23     -19.5346      2.00000
     24     -19.5300      2.00000
     25     -19.4990      2.00000
     26     -19.4781      2.00000
     27     -19.4731      2.00000
     28     -19.4709      2.00000
     29     -14.4674      2.00000
     30     -14.4656      2.00000
     31     -14.4635      2.00000
     32     -14.4609      2.00000
     33      -9.8464      2.00000
     34      -9.7953      2.00000
     35      -9.7743      2.00000
     36      -9.7079      2.00000
     37      -9.6743      2.00000
     38      -9.6379      2.00000
     39      -9.5737      2.00000
     40      -9.5269      2.00000
     41      -9.4225      2.00000
     42      -9.2925      2.00000
     43      -9.2448      2.00000
     44      -9.2041      2.00000
     45      -8.7067      2.00000
     46      -8.6965      2.00000
     47      -8.5780      2.00000
     48      -8.5743      2.00000
     49      -8.4442      2.00000
     50      -8.4277      2.00000
     51      -8.2637      2.00000
     52      -8.2577      2.00000
     53      -8.2119      2.00000
     54      -8.1837      2.00000
     55      -8.0536      2.00000
     56      -7.9374      2.00000
     57      -7.5528      2.00000
     58      -7.5174      2.00000
     59      -7.4882      2.00000
     60      -7.4612      2.00000
     61      -7.4228      2.00000
     62      -7.3786      2.00000
     63      -7.3582      2.00000
     64      -7.3419      2.00000
     65      -7.1018      2.00000
     66      -7.0989      2.00000
     67      -7.0721      2.00000
     68      -7.0373      2.00000
     69      -6.7313      2.00000
     70      -6.6747      2.00000
     71      -6.6679      2.00000
     72      -6.6216      2.00000
     73      -6.5928      2.00000
     74      -6.5827      2.00000
     75      -6.4892      2.00000
     76      -6.4867      2.00000
     77      -6.3051      2.00000
     78      -6.2997      2.00000
     79      -6.2239      2.00000
     80      -6.2182      2.00000
     81      -6.0010      2.00000
     82      -5.9184      2.00000
     83      -5.7776      2.00000
     84      -5.7502      2.00000
     85      -5.6533      2.00000
     86      -5.5907      2.00000
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     88      -5.5456      2.00000
     89      -5.5096      2.00000
     90      -5.4603      2.00000
     91      -5.4112      2.00000
     92      -5.3731      2.00000
     93      -5.2117      2.00000
     94      -5.1962      2.00000
     95      -5.0996      2.00000
     96      -5.0965      2.00000
     97      -4.8514      2.00000
     98      -4.8304      2.00000
     99      -4.7712      2.00000
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    107      -4.4852      2.00000
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    110      -4.2413      2.00000
    111      -4.2067      2.00000
    112      -4.2026      2.00000
    113      -4.1600      2.00000
    114      -4.0609      2.00000
    115      -4.0586      2.00000
    116      -4.0026      2.00000
    117      -3.4905      2.00000
    118      -3.2129      2.00000
    119      -3.0640      2.00000
    120      -2.9916      2.00000
    121      -2.6182      2.00000
    122      -2.6117      2.00000
    123      -2.5436      2.00000
    124      -2.5338      2.00000
    125      -2.4464      2.00000
    126      -2.4226      2.00000
    127      -2.4099      2.00000
    128      -2.3030      2.00000
    129      -2.3010      2.00000
    130      -2.2641      2.00000
    131      -2.2501      2.00000
    132      -2.1940      2.00000
    133      -2.1844      2.00000
    134      -2.1645      2.00000
    135      -2.1172      2.00000
    136      -2.1052      2.00000
    137      -2.0178      2.00000
    138      -2.0169      2.00000
    139      -1.9464      2.00000
    140      -1.9217      2.00000
    141      -1.8371      2.00000
    142      -1.8178      2.00000
    143      -1.7743      2.00000
    144      -1.7223      2.00000
    145      -1.4763      2.00000
    146      -1.4473      2.00000
    147      -1.2755      2.00000
    148      -1.2674      2.00000
    149      -1.1784      2.00000
    150      -1.1447      2.00000
    151      -1.0648      2.00000
    152      -1.0286      2.00001
    153      -1.0063      2.00005
    154      -0.8851      2.01482
    155      -0.8633      2.02848
    156      -0.8221      2.06402
    157       3.5453      0.00000
    158       3.5707      0.00000
    159       3.7192      0.00000
    160       3.7599      0.00000
    161       3.8013      0.00000
    162       3.8588      0.00000
    163       3.9203      0.00000
    164       3.9584      0.00000
    165       4.1963      0.00000
    166       4.2051      0.00000
    167       4.2888      0.00000
    168       4.3670      0.00000
    169       4.9103      0.00000
    170       5.3490      0.00000
    171       5.5834      0.00000
    172       5.7682      0.00000
    173       6.0285      0.00000
    174       6.1441      0.00000
    175       6.1574      0.00000
    176       6.3171      0.00000
    177       6.3362      0.00000
    178       6.4095      0.00000
    179       6.5730      0.00000
    180       6.7102      0.00000
    181       6.9493      0.00000
    182       6.9764      0.00000
    183       7.1230      0.00000
    184       7.1963      0.00000
    185       7.6640      0.00000
    186       7.6812      0.00000
    187       7.8111      0.00000
    188       7.9213      0.00000
    189       7.9337      0.00000
    190       8.0559      0.00000
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    192       8.1277      0.00000
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    194       8.2398      0.00000
    195       8.3940      0.00000
    196       8.5063      0.00000
    197       8.5417      0.00000
    198       8.6674      0.00000
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    200       8.8985      0.00000
    201       8.9018      0.00000
    202       9.0838      0.00000
    203       9.1814      0.00000
    204       9.2044      0.00000
    205       9.2534      0.00000
    206       9.4717      0.00000
    207       9.5541      0.00000
    208       9.6832      0.00000
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    210       9.8043      0.00000
    211       9.8845      0.00000
    212       9.9207      0.00000
    213       9.9899      0.00000
    214      10.0891      0.00000
    215      10.1247      0.00000
    216      10.2144      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0144      2.00000
      2     -21.9915      2.00000
      3     -21.9627      2.00000
      4     -21.9487      2.00000
      5     -21.8780      2.00000
      6     -21.8743      2.00000
      7     -21.8420      2.00000
      8     -21.8358      2.00000
      9     -21.8123      2.00000
     10     -21.8015      2.00000
     11     -21.7853      2.00000
     12     -21.7756      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0320      2.00000
     16     -20.0296      2.00000
     17     -19.7746      2.00000
     18     -19.7463      2.00000
     19     -19.6957      2.00000
     20     -19.6789      2.00000
     21     -19.6017      2.00000
     22     -19.5979      2.00000
     23     -19.5469      2.00000
     24     -19.5453      2.00000
     25     -19.5063      2.00000
     26     -19.5009      2.00000
     27     -19.4687      2.00000
     28     -19.4636      2.00000
     29     -14.4663      2.00000
     30     -14.4649      2.00000
     31     -14.4642      2.00000
     32     -14.4615      2.00000
     33      -9.8369      2.00000
     34      -9.8057      2.00000
     35      -9.7558      2.00000
     36      -9.7175      2.00000
     37      -9.6379      2.00000
     38      -9.6265      2.00000
     39      -9.5853      2.00000
     40      -9.5597      2.00000
     41      -9.3852      2.00000
     42      -9.2987      2.00000
     43      -9.2664      2.00000
     44      -9.2205      2.00000
     45      -8.7166      2.00000
     46      -8.7066      2.00000
     47      -8.5837      2.00000
     48      -8.5763      2.00000
     49      -8.4102      2.00000
     50      -8.3588      2.00000
     51      -8.3021      2.00000
     52      -8.2765      2.00000
     53      -8.2106      2.00000
     54      -8.1346      2.00000
     55      -8.1132      2.00000
     56      -7.9867      2.00000
     57      -7.5373      2.00000
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     59      -7.4924      2.00000
     60      -7.4694      2.00000
     61      -7.3985      2.00000
     62      -7.3745      2.00000
     63      -7.3626      2.00000
     64      -7.3441      2.00000
     65      -7.0979      2.00000
     66      -7.0908      2.00000
     67      -7.0741      2.00000
     68      -7.0473      2.00000
     69      -6.7517      2.00000
     70      -6.6880      2.00000
     71      -6.6728      2.00000
     72      -6.6444      2.00000
     73      -6.5740      2.00000
     74      -6.5546      2.00000
     75      -6.4763      2.00000
     76      -6.4296      2.00000
     77      -6.3226      2.00000
     78      -6.3082      2.00000
     79      -6.2449      2.00000
     80      -6.2006      2.00000
     81      -5.9874      2.00000
     82      -5.9253      2.00000
     83      -5.8090      2.00000
     84      -5.7778      2.00000
     85      -5.6403      2.00000
     86      -5.6081      2.00000
     87      -5.5717      2.00000
     88      -5.5371      2.00000
     89      -5.5029      2.00000
     90      -5.4849      2.00000
     91      -5.4167      2.00000
     92      -5.3654      2.00000
     93      -5.2231      2.00000
     94      -5.1640      2.00000
     95      -5.1189      2.00000
     96      -5.1038      2.00000
     97      -4.8878      2.00000
     98      -4.8298      2.00000
     99      -4.7763      2.00000
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    110      -4.2487      2.00000
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    114      -4.0414      2.00000
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    116      -3.8824      2.00000
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    150      -1.1690      2.00000
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    152      -1.1051      2.00000
    153      -0.9560      2.00077
    154      -0.8906      2.01233
    155      -0.8302      2.05752
    156      -0.7737      2.02613
    157       3.5934      0.00000
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    160       3.7598      0.00000
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    168       4.3308      0.00000
    169       5.0678      0.00000
    170       5.4348      0.00000
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    183       7.2685      0.00000
    184       7.3400      0.00000
    185       7.6645      0.00000
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    187       7.8528      0.00000
    188       7.9519      0.00000
    189       8.0374      0.00000
    190       8.0691      0.00000
    191       8.1405      0.00000
    192       8.2211      0.00000
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    194       8.3692      0.00000
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    196       8.4790      0.00000
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    200       8.9431      0.00000
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    203       9.1691      0.00000
    204       9.2756      0.00000
    205       9.3038      0.00000
    206       9.4123      0.00000
    207       9.5106      0.00000
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    209       9.6613      0.00000
    210       9.7455      0.00000
    211       9.8151      0.00000
    212       9.8991      0.00000
    213       9.9854      0.00000
    214      10.0329      0.00000
    215      10.1086      0.00000
    216      10.1506      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0413      2.00000
      2     -22.0022      2.00000
      3     -21.9802      2.00000
      4     -21.9565      2.00000
      5     -21.8554      2.00000
      6     -21.8529      2.00000
      7     -21.8352      2.00000
      8     -21.8292      2.00000
      9     -21.8070      2.00000
     10     -21.7997      2.00000
     11     -21.7816      2.00000
     12     -21.7716      2.00000
     13     -20.0384      2.00000
     14     -20.0342      2.00000
     15     -20.0331      2.00000
     16     -20.0300      2.00000
     17     -19.8012      2.00000
     18     -19.7566      2.00000
     19     -19.7097      2.00000
     20     -19.6857      2.00000
     21     -19.5768      2.00000
     22     -19.5599      2.00000
     23     -19.5486      2.00000
     24     -19.5414      2.00000
     25     -19.5153      2.00000
     26     -19.4887      2.00000
     27     -19.4733      2.00000
     28     -19.4718      2.00000
     29     -14.4675      2.00000
     30     -14.4655      2.00000
     31     -14.4637      2.00000
     32     -14.4609      2.00000
     33      -9.9217      2.00000
     34      -9.8919      2.00000
     35      -9.8395      2.00000
     36      -9.8106      2.00000
     37      -9.7194      2.00000
     38      -9.6564      2.00000
     39      -9.6432      2.00000
     40      -9.6182      2.00000
     41      -9.2397      2.00000
     42      -9.1817      2.00000
     43      -9.0569      2.00000
     44      -9.0250      2.00000
     45      -8.6119      2.00000
     46      -8.6027      2.00000
     47      -8.5880      2.00000
     48      -8.5779      2.00000
     49      -8.4771      2.00000
     50      -8.4158      2.00000
     51      -8.2990      2.00000
     52      -8.2589      2.00000
     53      -8.2434      2.00000
     54      -8.1904      2.00000
     55      -8.1106      2.00000
     56      -7.9638      2.00000
     57      -7.5909      2.00000
     58      -7.5263      2.00000
     59      -7.4516      2.00000
     60      -7.4183      2.00000
     61      -7.4168      2.00000
     62      -7.3908      2.00000
     63      -7.3864      2.00000
     64      -7.3546      2.00000
     65      -7.1421      2.00000
     66      -7.1292      2.00000
     67      -7.0798      2.00000
     68      -7.0567      2.00000
     69      -6.7837      2.00000
     70      -6.7289      2.00000
     71      -6.6837      2.00000
     72      -6.6342      2.00000
     73      -6.5883      2.00000
     74      -6.5622      2.00000
     75      -6.4221      2.00000
     76      -6.3951      2.00000
     77      -6.3056      2.00000
     78      -6.2465      2.00000
     79      -6.2119      2.00000
     80      -6.1378      2.00000
     81      -5.9813      2.00000
     82      -5.8472      2.00000
     83      -5.8415      2.00000
     84      -5.7255      2.00000
     85      -5.6893      2.00000
     86      -5.6147      2.00000
     87      -5.5813      2.00000
     88      -5.5548      2.00000
     89      -5.5076      2.00000
     90      -5.4906      2.00000
     91      -5.4283      2.00000
     92      -5.4171      2.00000
     93      -5.1950      2.00000
     94      -5.1604      2.00000
     95      -5.1480      2.00000
     96      -5.0742      2.00000
     97      -4.8648      2.00000
     98      -4.8112      2.00000
     99      -4.7858      2.00000
    100      -4.6901      2.00000
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    102      -4.6265      2.00000
    103      -4.6240      2.00000
    104      -4.5685      2.00000
    105      -4.5651      2.00000
    106      -4.5117      2.00000
    107      -4.4950      2.00000
    108      -4.4376      2.00000
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    110      -4.2295      2.00000
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    116      -3.9787      2.00000
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    140      -1.8600      2.00000
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    156      -0.8212      2.06464
    157       3.6008      0.00000
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    212      10.0208      0.00000
    213      10.0668      0.00000
    214      10.0995      0.00000
    215      10.1424      0.00000
    216      10.1586      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0152      2.00000
      2     -21.9903      2.00000
      3     -21.9641      2.00000
      4     -21.9470      2.00000
      5     -21.8786      2.00000
      6     -21.8753      2.00000
      7     -21.8416      2.00000
      8     -21.8353      2.00000
      9     -21.8123      2.00000
     10     -21.8013      2.00000
     11     -21.7851      2.00000
     12     -21.7760      2.00000
     13     -20.0352      2.00000
     14     -20.0334      2.00000
     15     -20.0320      2.00000
     16     -20.0294      2.00000
     17     -19.7762      2.00000
     18     -19.7443      2.00000
     19     -19.6982      2.00000
     20     -19.6752      2.00000
     21     -19.6028      2.00000
     22     -19.6004      2.00000
     23     -19.5458      2.00000
     24     -19.5447      2.00000
     25     -19.5064      2.00000
     26     -19.5006      2.00000
     27     -19.4687      2.00000
     28     -19.4640      2.00000
     29     -14.4663      2.00000
     30     -14.4648      2.00000
     31     -14.4643      2.00000
     32     -14.4615      2.00000
     33      -9.8364      2.00000
     34      -9.8063      2.00000
     35      -9.7559      2.00000
     36      -9.7173      2.00000
     37      -9.6389      2.00000
     38      -9.6257      2.00000
     39      -9.5854      2.00000
     40      -9.5594      2.00000
     41      -9.3851      2.00000
     42      -9.2990      2.00000
     43      -9.2661      2.00000
     44      -9.2206      2.00000
     45      -8.7181      2.00000
     46      -8.7052      2.00000
     47      -8.5846      2.00000
     48      -8.5754      2.00000
     49      -8.4106      2.00000
     50      -8.3589      2.00000
     51      -8.3018      2.00000
     52      -8.2760      2.00000
     53      -8.2107      2.00000
     54      -8.1348      2.00000
     55      -8.1129      2.00000
     56      -7.9858      2.00000
     57      -7.5387      2.00000
     58      -7.5183      2.00000
     59      -7.4926      2.00000
     60      -7.4688      2.00000
     61      -7.3979      2.00000
     62      -7.3752      2.00000
     63      -7.3626      2.00000
     64      -7.3444      2.00000
     65      -7.0975      2.00000
     66      -7.0892      2.00000
     67      -7.0760      2.00000
     68      -7.0470      2.00000
     69      -6.7523      2.00000
     70      -6.6882      2.00000
     71      -6.6772      2.00000
     72      -6.6439      2.00000
     73      -6.5717      2.00000
     74      -6.5537      2.00000
     75      -6.4752      2.00000
     76      -6.4297      2.00000
     77      -6.3212      2.00000
     78      -6.3088      2.00000
     79      -6.2440      2.00000
     80      -6.2020      2.00000
     81      -5.9876      2.00000
     82      -5.9244      2.00000
     83      -5.8111      2.00000
     84      -5.7767      2.00000
     85      -5.6397      2.00000
     86      -5.6083      2.00000
     87      -5.5722      2.00000
     88      -5.5382      2.00000
     89      -5.5024      2.00000
     90      -5.4842      2.00000
     91      -5.4164      2.00000
     92      -5.3653      2.00000
     93      -5.2234      2.00000
     94      -5.1634      2.00000
     95      -5.1185      2.00000
     96      -5.1045      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7757      2.00000
    100      -4.7389      2.00000
    101      -4.6968      2.00000
    102      -4.6690      2.00000
    103      -4.6253      2.00000
    104      -4.6127      2.00000
    105      -4.5834      2.00000
    106      -4.5140      2.00000
    107      -4.4628      2.00000
    108      -4.4263      2.00000
    109      -4.2663      2.00000
    110      -4.2482      2.00000
    111      -4.2410      2.00000
    112      -4.2175      2.00000
    113      -4.1159      2.00000
    114      -4.0410      2.00000
    115      -4.0113      2.00000
    116      -3.8818      2.00000
    117      -3.3343      2.00000
    118      -3.1315      2.00000
    119      -2.9353      2.00000
    120      -2.8807      2.00000
    121      -2.8036      2.00000
    122      -2.7633      2.00000
    123      -2.6227      2.00000
    124      -2.5368      2.00000
    125      -2.4779      2.00000
    126      -2.4231      2.00000
    127      -2.3655      2.00000
    128      -2.3334      2.00000
    129      -2.2976      2.00000
    130      -2.2729      2.00000
    131      -2.2437      2.00000
    132      -2.2128      2.00000
    133      -2.1748      2.00000
    134      -2.1132      2.00000
    135      -2.0784      2.00000
    136      -2.0489      2.00000
    137      -2.0134      2.00000
    138      -1.9915      2.00000
    139      -1.9622      2.00000
    140      -1.9285      2.00000
    141      -1.8615      2.00000
    142      -1.8014      2.00000
    143      -1.7545      2.00000
    144      -1.7387      2.00000
    145      -1.4827      2.00000
    146      -1.4476      2.00000
    147      -1.3479      2.00000
    148      -1.2877      2.00000
    149      -1.2338      2.00000
    150      -1.1691      2.00000
    151      -1.1346      2.00000
    152      -1.1056      2.00000
    153      -0.9541      2.00085
    154      -0.8919      2.01178
    155      -0.8297      2.05800
    156      -0.7745      2.02843
    157       3.5928      0.00000
    158       3.6400      0.00000
    159       3.6969      0.00000
    160       3.7608      0.00000
    161       3.8243      0.00000
    162       3.8740      0.00000
    163       3.9023      0.00000
    164       3.9478      0.00000
    165       4.1303      0.00000
    166       4.2142      0.00000
    167       4.2607      0.00000
    168       4.3313      0.00000
    169       5.0676      0.00000
    170       5.4353      0.00000
    171       5.5029      0.00000
    172       5.7123      0.00000
    173       5.8473      0.00000
    174       5.9910      0.00000
    175       6.0460      0.00000
    176       6.1657      0.00000
    177       6.3452      0.00000
    178       6.3969      0.00000
    179       6.4614      0.00000
    180       6.6032      0.00000
    181       7.0561      0.00000
    182       7.1072      0.00000
    183       7.2680      0.00000
    184       7.3403      0.00000
    185       7.6647      0.00000
    186       7.7633      0.00000
    187       7.8537      0.00000
    188       7.9515      0.00000
    189       8.0372      0.00000
    190       8.0691      0.00000
    191       8.1399      0.00000
    192       8.2210      0.00000
    193       8.3413      0.00000
    194       8.3691      0.00000
    195       8.4298      0.00000
    196       8.4789      0.00000
    197       8.6127      0.00000
    198       8.6653      0.00000
    199       8.8260      0.00000
    200       8.9432      0.00000
    201       9.0524      0.00000
    202       9.1149      0.00000
    203       9.1669      0.00000
    204       9.2759      0.00000
    205       9.3036      0.00000
    206       9.4120      0.00000
    207       9.5108      0.00000
    208       9.5714      0.00000
    209       9.6629      0.00000
    210       9.7463      0.00000
    211       9.8149      0.00000
    212       9.8992      0.00000
    213       9.9854      0.00000
    214      10.0326      0.00000
    215      10.1083      0.00000
    216      10.1504      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0367      2.00000
      2     -22.0085      2.00000
      3     -21.9318      2.00000
      4     -21.9248      2.00000
      5     -21.9002      2.00000
      6     -21.8930      2.00000
      7     -21.8300      2.00000
      8     -21.8234      2.00000
      9     -21.8064      2.00000
     10     -21.7994      2.00000
     11     -21.7889      2.00000
     12     -21.7740      2.00000
     13     -20.0363      2.00000
     14     -20.0329      2.00000
     15     -20.0323      2.00000
     16     -20.0293      2.00000
     17     -19.8102      2.00000
     18     -19.7738      2.00000
     19     -19.6540      2.00000
     20     -19.6435      2.00000
     21     -19.6351      2.00000
     22     -19.6282      2.00000
     23     -19.5340      2.00000
     24     -19.5312      2.00000
     25     -19.4982      2.00000
     26     -19.4783      2.00000
     27     -19.4731      2.00000
     28     -19.4711      2.00000
     29     -14.4674      2.00000
     30     -14.4656      2.00000
     31     -14.4635      2.00000
     32     -14.4609      2.00000
     33      -9.8458      2.00000
     34      -9.7959      2.00000
     35      -9.7751      2.00000
     36      -9.7065      2.00000
     37      -9.6745      2.00000
     38      -9.6380      2.00000
     39      -9.5740      2.00000
     40      -9.5269      2.00000
     41      -9.4226      2.00000
     42      -9.2924      2.00000
     43      -9.2450      2.00000
     44      -9.2040      2.00000
     45      -8.7068      2.00000
     46      -8.6962      2.00000
     47      -8.5779      2.00000
     48      -8.5745      2.00000
     49      -8.4442      2.00000
     50      -8.4280      2.00000
     51      -8.2640      2.00000
     52      -8.2576      2.00000
     53      -8.2114      2.00000
     54      -8.1837      2.00000
     55      -8.0536      2.00000
     56      -7.9374      2.00000
     57      -7.5534      2.00000
     58      -7.5172      2.00000
     59      -7.4876      2.00000
     60      -7.4617      2.00000
     61      -7.4220      2.00000
     62      -7.3794      2.00000
     63      -7.3584      2.00000
     64      -7.3415      2.00000
     65      -7.1012      2.00000
     66      -7.0990      2.00000
     67      -7.0728      2.00000
     68      -7.0372      2.00000
     69      -6.7307      2.00000
     70      -6.6740      2.00000
     71      -6.6694      2.00000
     72      -6.6214      2.00000
     73      -6.5945      2.00000
     74      -6.5814      2.00000
     75      -6.4887      2.00000
     76      -6.4868      2.00000
     77      -6.3050      2.00000
     78      -6.3000      2.00000
     79      -6.2241      2.00000
     80      -6.2179      2.00000
     81      -6.0003      2.00000
     82      -5.9196      2.00000
     83      -5.7765      2.00000
     84      -5.7506      2.00000
     85      -5.6523      2.00000
     86      -5.5924      2.00000
     87      -5.5769      2.00000
     88      -5.5455      2.00000
     89      -5.5108      2.00000
     90      -5.4606      2.00000
     91      -5.4112      2.00000
     92      -5.3729      2.00000
     93      -5.2121      2.00000
     94      -5.1961      2.00000
     95      -5.0997      2.00000
     96      -5.0961      2.00000
     97      -4.8517      2.00000
     98      -4.8304      2.00000
     99      -4.7713      2.00000
    100      -4.7231      2.00000
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    103      -4.6123      2.00000
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    106      -4.5123      2.00000
    107      -4.4854      2.00000
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    113      -4.1601      2.00000
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    115      -4.0587      2.00000
    116      -4.0023      2.00000
    117      -3.4911      2.00000
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    120      -2.9922      2.00000
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    128      -2.3030      2.00000
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    135      -2.1173      2.00000
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    149      -1.1786      2.00000
    150      -1.1453      2.00000
    151      -1.0649      2.00000
    152      -1.0286      2.00001
    153      -1.0062      2.00005
    154      -0.8846      2.01504
    155      -0.8634      2.02837
    156      -0.8222      2.06395
    157       3.5454      0.00000
    158       3.5706      0.00000
    159       3.7201      0.00000
    160       3.7584      0.00000
    161       3.8012      0.00000
    162       3.8591      0.00000
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    165       4.1951      0.00000
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    168       4.3669      0.00000
    169       4.9103      0.00000
    170       5.3491      0.00000
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    183       7.1232      0.00000
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    185       7.6626      0.00000
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    190       8.0565      0.00000
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    192       8.1279      0.00000
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    196       8.5065      0.00000
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    198       8.6674      0.00000
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    200       8.8987      0.00000
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    206       9.4710      0.00000
    207       9.5552      0.00000
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    210       9.8044      0.00000
    211       9.8844      0.00000
    212       9.9213      0.00000
    213       9.9897      0.00000
    214      10.0897      0.00000
    215      10.1245      0.00000
    216      10.2163      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0154      2.00000
      2     -21.9901      2.00000
      3     -21.9640      2.00000
      4     -21.9472      2.00000
      5     -21.8773      2.00000
      6     -21.8765      2.00000
      7     -21.8424      2.00000
      8     -21.8349      2.00000
      9     -21.8120      2.00000
     10     -21.8014      2.00000
     11     -21.7850      2.00000
     12     -21.7760      2.00000
     13     -20.0352      2.00000
     14     -20.0334      2.00000
     15     -20.0321      2.00000
     16     -20.0293      2.00000
     17     -19.7762      2.00000
     18     -19.7442      2.00000
     19     -19.6982      2.00000
     20     -19.6752      2.00000
     21     -19.6029      2.00000
     22     -19.6002      2.00000
     23     -19.5471      2.00000
     24     -19.5435      2.00000
     25     -19.5060      2.00000
     26     -19.5009      2.00000
     27     -19.4687      2.00000
     28     -19.4640      2.00000
     29     -14.4663      2.00000
     30     -14.4648      2.00000
     31     -14.4643      2.00000
     32     -14.4614      2.00000
     33      -9.8358      2.00000
     34      -9.8067      2.00000
     35      -9.7578      2.00000
     36      -9.7154      2.00000
     37      -9.6384      2.00000
     38      -9.6267      2.00000
     39      -9.5850      2.00000
     40      -9.5596      2.00000
     41      -9.3851      2.00000
     42      -9.2994      2.00000
     43      -9.2658      2.00000
     44      -9.2206      2.00000
     45      -8.7181      2.00000
     46      -8.7049      2.00000
     47      -8.5847      2.00000
     48      -8.5755      2.00000
     49      -8.4104      2.00000
     50      -8.3595      2.00000
     51      -8.3011      2.00000
     52      -8.2769      2.00000
     53      -8.2101      2.00000
     54      -8.1344      2.00000
     55      -8.1131      2.00000
     56      -7.9861      2.00000
     57      -7.5386      2.00000
     58      -7.5192      2.00000
     59      -7.4922      2.00000
     60      -7.4683      2.00000
     61      -7.3978      2.00000
     62      -7.3755      2.00000
     63      -7.3633      2.00000
     64      -7.3431      2.00000
     65      -7.0972      2.00000
     66      -7.0905      2.00000
     67      -7.0757      2.00000
     68      -7.0466      2.00000
     69      -6.7514      2.00000
     70      -6.6885      2.00000
     71      -6.6777      2.00000
     72      -6.6437      2.00000
     73      -6.5728      2.00000
     74      -6.5523      2.00000
     75      -6.4767      2.00000
     76      -6.4279      2.00000
     77      -6.3228      2.00000
     78      -6.3086      2.00000
     79      -6.2439      2.00000
     80      -6.2017      2.00000
     81      -5.9871      2.00000
     82      -5.9251      2.00000
     83      -5.8106      2.00000
     84      -5.7769      2.00000
     85      -5.6402      2.00000
     86      -5.6048      2.00000
     87      -5.5734      2.00000
     88      -5.5395      2.00000
     89      -5.5024      2.00000
     90      -5.4840      2.00000
     91      -5.4171      2.00000
     92      -5.3654      2.00000
     93      -5.2231      2.00000
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     95      -5.1186      2.00000
     96      -5.1040      2.00000
     97      -4.8881      2.00000
     98      -4.8296      2.00000
     99      -4.7763      2.00000
    100      -4.7386      2.00000
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    150      -1.1701      2.00000
    151      -1.1337      2.00000
    152      -1.1052      2.00000
    153      -0.9549      2.00082
    154      -0.8920      2.01175
    155      -0.8292      2.05841
    156      -0.7746      2.02875
    157       3.5927      0.00000
    158       3.6395      0.00000
    159       3.6983      0.00000
    160       3.7605      0.00000
    161       3.8226      0.00000
    162       3.8742      0.00000
    163       3.9043      0.00000
    164       3.9473      0.00000
    165       4.1289      0.00000
    166       4.2139      0.00000
    167       4.2630      0.00000
    168       4.3303      0.00000
    169       5.0676      0.00000
    170       5.4354      0.00000
    171       5.5027      0.00000
    172       5.7125      0.00000
    173       5.8471      0.00000
    174       5.9905      0.00000
    175       6.0468      0.00000
    176       6.1653      0.00000
    177       6.3450      0.00000
    178       6.3962      0.00000
    179       6.4617      0.00000
    180       6.6043      0.00000
    181       7.0565      0.00000
    182       7.1056      0.00000
    183       7.2681      0.00000
    184       7.3412      0.00000
    185       7.6647      0.00000
    186       7.7640      0.00000
    187       7.8532      0.00000
    188       7.9511      0.00000
    189       8.0364      0.00000
    190       8.0701      0.00000
    191       8.1394      0.00000
    192       8.2211      0.00000
    193       8.3414      0.00000
    194       8.3692      0.00000
    195       8.4290      0.00000
    196       8.4789      0.00000
    197       8.6134      0.00000
    198       8.6647      0.00000
    199       8.8268      0.00000
    200       8.9431      0.00000
    201       9.0520      0.00000
    202       9.1145      0.00000
    203       9.1675      0.00000
    204       9.2744      0.00000
    205       9.3046      0.00000
    206       9.4124      0.00000
    207       9.5105      0.00000
    208       9.5728      0.00000
    209       9.6614      0.00000
    210       9.7460      0.00000
    211       9.8153      0.00000
    212       9.8995      0.00000
    213       9.9863      0.00000
    214      10.0333      0.00000
    215      10.1084      0.00000
    216      10.1511      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0145      2.00000
      2     -21.9915      2.00000
      3     -21.9624      2.00000
      4     -21.9490      2.00000
      5     -21.8770      2.00000
      6     -21.8751      2.00000
      7     -21.8432      2.00000
      8     -21.8350      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7855      2.00000
     12     -21.7755      2.00000
     13     -20.0351      2.00000
     14     -20.0334      2.00000
     15     -20.0321      2.00000
     16     -20.0294      2.00000
     17     -19.7746      2.00000
     18     -19.7464      2.00000
     19     -19.6952      2.00000
     20     -19.6795      2.00000
     21     -19.6015      2.00000
     22     -19.5981      2.00000
     23     -19.5476      2.00000
     24     -19.5448      2.00000
     25     -19.5058      2.00000
     26     -19.5013      2.00000
     27     -19.4688      2.00000
     28     -19.4637      2.00000
     29     -14.4663      2.00000
     30     -14.4648      2.00000
     31     -14.4643      2.00000
     32     -14.4614      2.00000
     33      -9.8359      2.00000
     34      -9.8070      2.00000
     35      -9.7567      2.00000
     36      -9.7160      2.00000
     37      -9.6381      2.00000
     38      -9.6263      2.00000
     39      -9.5860      2.00000
     40      -9.5592      2.00000
     41      -9.3852      2.00000
     42      -9.2987      2.00000
     43      -9.2666      2.00000
     44      -9.2203      2.00000
     45      -8.7163      2.00000
     46      -8.7066      2.00000
     47      -8.5838      2.00000
     48      -8.5765      2.00000
     49      -8.4108      2.00000
     50      -8.3580      2.00000
     51      -8.3021      2.00000
     52      -8.2766      2.00000
     53      -8.2109      2.00000
     54      -8.1345      2.00000
     55      -8.1131      2.00000
     56      -7.9866      2.00000
     57      -7.5374      2.00000
     58      -7.5188      2.00000
     59      -7.4919      2.00000
     60      -7.4695      2.00000
     61      -7.3978      2.00000
     62      -7.3759      2.00000
     63      -7.3613      2.00000
     64      -7.3449      2.00000
     65      -7.0963      2.00000
     66      -7.0904      2.00000
     67      -7.0763      2.00000
     68      -7.0469      2.00000
     69      -6.7511      2.00000
     70      -6.6869      2.00000
     71      -6.6771      2.00000
     72      -6.6422      2.00000
     73      -6.5738      2.00000
     74      -6.5544      2.00000
     75      -6.4768      2.00000
     76      -6.4295      2.00000
     77      -6.3218      2.00000
     78      -6.3093      2.00000
     79      -6.2450      2.00000
     80      -6.2001      2.00000
     81      -5.9866      2.00000
     82      -5.9257      2.00000
     83      -5.8088      2.00000
     84      -5.7785      2.00000
     85      -5.6393      2.00000
     86      -5.6072      2.00000
     87      -5.5731      2.00000
     88      -5.5378      2.00000
     89      -5.5025      2.00000
     90      -5.4848      2.00000
     91      -5.4167      2.00000
     92      -5.3655      2.00000
     93      -5.2234      2.00000
     94      -5.1637      2.00000
     95      -5.1184      2.00000
     96      -5.1041      2.00000
     97      -4.8878      2.00000
     98      -4.8298      2.00000
     99      -4.7761      2.00000
    100      -4.7382      2.00000
    101      -4.6968      2.00000
    102      -4.6693      2.00000
    103      -4.6251      2.00000
    104      -4.6131      2.00000
    105      -4.5836      2.00000
    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4263      2.00000
    109      -4.2667      2.00000
    110      -4.2487      2.00000
    111      -4.2409      2.00000
    112      -4.2169      2.00000
    113      -4.1151      2.00000
    114      -4.0411      2.00000
    115      -4.0114      2.00000
    116      -3.8823      2.00000
    117      -3.3345      2.00000
    118      -3.1304      2.00000
    119      -2.9370      2.00000
    120      -2.8819      2.00000
    121      -2.8038      2.00000
    122      -2.7636      2.00000
    123      -2.6220      2.00000
    124      -2.5344      2.00000
    125      -2.4782      2.00000
    126      -2.4225      2.00000
    127      -2.3659      2.00000
    128      -2.3336      2.00000
    129      -2.2977      2.00000
    130      -2.2731      2.00000
    131      -2.2431      2.00000
    132      -2.2127      2.00000
    133      -2.1746      2.00000
    134      -2.1131      2.00000
    135      -2.0783      2.00000
    136      -2.0489      2.00000
    137      -2.0137      2.00000
    138      -1.9913      2.00000
    139      -1.9602      2.00000
    140      -1.9292      2.00000
    141      -1.8617      2.00000
    142      -1.8010      2.00000
    143      -1.7561      2.00000
    144      -1.7389      2.00000
    145      -1.4830      2.00000
    146      -1.4478      2.00000
    147      -1.3478      2.00000
    148      -1.2884      2.00000
    149      -1.2341      2.00000
    150      -1.1693      2.00000
    151      -1.1337      2.00000
    152      -1.1051      2.00000
    153      -0.9555      2.00079
    154      -0.8913      2.01200
    155      -0.8300      2.05777
    156      -0.7736      2.02580
    157       3.5933      0.00000
    158       3.6377      0.00000
    159       3.7006      0.00000
    160       3.7585      0.00000
    161       3.8252      0.00000
    162       3.8756      0.00000
    163       3.9013      0.00000
    164       3.9465      0.00000
    165       4.1295      0.00000
    166       4.2154      0.00000
    167       4.2612      0.00000
    168       4.3307      0.00000
    169       5.0678      0.00000
    170       5.4350      0.00000
    171       5.5032      0.00000
    172       5.7119      0.00000
    173       5.8469      0.00000
    174       5.9907      0.00000
    175       6.0463      0.00000
    176       6.1654      0.00000
    177       6.3461      0.00000
    178       6.3964      0.00000
    179       6.4608      0.00000
    180       6.6043      0.00000
    181       7.0561      0.00000
    182       7.1067      0.00000
    183       7.2677      0.00000
    184       7.3409      0.00000
    185       7.6654      0.00000
    186       7.7627      0.00000
    187       7.8545      0.00000
    188       7.9515      0.00000
    189       8.0359      0.00000
    190       8.0688      0.00000
    191       8.1411      0.00000
    192       8.2201      0.00000
    193       8.3418      0.00000
    194       8.3692      0.00000
    195       8.4287      0.00000
    196       8.4791      0.00000
    197       8.6125      0.00000
    198       8.6651      0.00000
    199       8.8262      0.00000
    200       8.9452      0.00000
    201       9.0522      0.00000
    202       9.1143      0.00000
    203       9.1674      0.00000
    204       9.2743      0.00000
    205       9.3036      0.00000
    206       9.4121      0.00000
    207       9.5106      0.00000
    208       9.5725      0.00000
    209       9.6617      0.00000
    210       9.7466      0.00000
    211       9.8144      0.00000
    212       9.8993      0.00000
    213       9.9859      0.00000
    214      10.0329      0.00000
    215      10.1084      0.00000
    216      10.1496      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.843   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.843  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.512  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.406   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.099  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.908
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.571   3.559   0.000   5.130
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.132
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.131
 21        1.570   3.562   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.873   1.704   0.000   2.578
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.672
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.942 131.257  39.663 249.862

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.52: real time    7.53
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3837.01772 -2966.24043 -3817.01986     1.28422     0.11370    -0.83935
  Hartree  3195.22069  3660.26236  3276.06721     0.56362    -0.02841    -0.36445
  E(xc)   -1437.38408 -1434.98318 -1436.85753     0.00105     0.00060    -0.00104
  Local   -3191.78496 -4498.19175 -3312.39891    -1.69246    -0.07619     1.14134
  n-local  -948.30536  -979.40117  -965.23879     0.00389    -0.00179    -0.01129
  augment   313.69342   319.30139   317.86067    -0.00712    -0.00154     0.00775
  Kinetic  5261.13262  5254.23391  5293.11230    -0.10280    -0.00797     0.14041
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.74836     0.17487     0.71883     0.05039    -0.00160     0.07337
  in kB       1.56907     0.36665     1.50716     0.10566    -0.00334     0.15383
  external pressure =        1.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.911E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.110E-02 0.258E-03 0.441E-02
   -.100E+03 0.910E+02 -.114E+03   0.884E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.845E-03 -.465E-04 -.424E-02
   0.100E+03 0.910E+02 -.114E+03   -.884E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.674E-03 0.134E-03 0.358E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.125E-02 -.641E-05 -.387E-02
   0.833E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   -.708E-03 0.369E-03 0.387E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.807E-03 0.109E-03 -.375E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.482E-03 -.148E-03 0.407E-02
   -.833E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.759E-03 -.342E-03 -.469E-02
   -.752E+02 -.883E+02 0.126E+03   0.111E+03 0.764E+02 -.145E+03   -.361E+02 0.120E+02 0.197E+02   -.322E-02 0.721E-05 0.196E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.186E-03 -.636E-04 -.506E-02
   -.758E+02 0.889E+02 0.125E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.444E-03 -.236E-03 0.414E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.211E-03 0.398E-04 -.420E-02
   -.641E+02 -.753E+02 0.127E+03   0.472E+02 0.108E+03 -.147E+03   0.169E+02 -.327E+02 0.194E+02   0.110E-02 -.295E-02 0.580E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.650E-03 -.210E-03 -.430E-02
   -.641E+02 0.753E+02 0.127E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.109E-02 -.609E-04 0.452E-02
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.564E-03 0.128E-03 -.461E-02
   -.818E+02 -.160E+03 -.458E+01   0.911E+02 0.183E+03 -.289E+02   -.932E+01 -.228E+02 0.335E+02   0.142E-03 0.801E-03 0.259E-02
   0.820E+02 0.160E+03 -.478E+01   -.913E+02 -.183E+03 -.288E+02   0.931E+01 0.228E+02 0.335E+02   -.556E-03 0.853E-03 -.280E-02
   -.820E+02 0.160E+03 -.482E+01   0.913E+02 -.183E+03 -.287E+02   -.930E+01 0.228E+02 0.335E+02   0.818E-04 -.496E-03 0.200E-02
   0.820E+02 -.160E+03 -.482E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.764E-03 0.342E-04 -.198E-02
   0.996E+01 -.161E+03 0.425E+01   -.198E+02 0.185E+03 0.296E+02   0.984E+01 -.245E+02 -.339E+02   -.294E-03 0.704E-03 -.329E-02
   -.998E+01 0.161E+03 0.402E+01   0.198E+02 -.186E+03 0.298E+02   -.983E+01 0.245E+02 -.338E+02   -.199E-03 0.124E-02 0.416E-02
   0.995E+01 0.161E+03 0.419E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.339E+02   0.564E-04 -.456E-03 -.310E-02
   -.995E+01 -.161E+03 0.408E+01   0.198E+02 0.185E+03 0.298E+02   -.983E+01 -.245E+02 -.338E+02   0.846E-04 0.180E-03 0.310E-02
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.449E+02   -.439E+01 0.494E+01 0.395E+01   -.648E-03 0.352E-03 0.306E-02
   0.587E+02 -.811E+02 0.411E+02   -.631E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.560E-03 -.237E-04 -.300E-02
   -.587E+02 -.811E+02 0.410E+02   0.631E+02 0.861E+02 -.450E+02   -.439E+01 -.494E+01 0.395E+01   0.675E-03 0.413E-04 0.267E-02
   0.588E+02 0.811E+02 0.411E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.753E-03 -.431E-04 -.292E-02
   0.414E+02 0.392E+02 -.929E+02   -.443E+02 -.427E+02 0.992E+02   0.297E+01 0.346E+01 -.642E+01   -.107E-02 0.668E-03 0.265E-02
   -.425E+02 -.388E+02 -.920E+02   0.455E+02 0.422E+02 0.984E+02   -.300E+01 -.343E+01 -.637E+01   0.665E-03 -.629E-04 -.302E-02
   0.425E+02 -.388E+02 -.922E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.654E-03 0.599E-04 0.310E-02
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.984E+02   -.300E+01 0.343E+01 -.637E+01   -.447E-03 0.369E-04 -.294E-02
   -.271E+02 0.110E+03 -.459E+01   0.273E+02 -.118E+03 0.445E+01   -.288E+00 0.777E+01 0.150E+00   -.154E-03 0.471E-03 -.294E-03
   0.271E+02 -.110E+03 -.464E+01   -.274E+02 0.118E+03 0.449E+01   0.290E+00 -.778E+01 0.150E+00   -.187E-03 0.491E-03 0.466E-03
   -.271E+02 -.110E+03 -.465E+01   0.274E+02 0.118E+03 0.451E+01   -.290E+00 -.777E+01 0.150E+00   0.222E-03 -.317E-03 -.681E-03
   0.271E+02 0.110E+03 -.469E+01   -.274E+02 -.118E+03 0.454E+01   0.290E+00 0.777E+01 0.151E+00   0.472E-03 0.818E-04 0.485E-03
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.316E+01 0.372E+01 0.292E+01   -.186E-03 -.303E-04 0.921E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.715E-04 -.237E-04 -.906E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.163E-03 -.152E-04 0.758E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.135E-03 -.701E-05 -.808E-03
   0.200E+02 0.208E+02 -.458E+02   -.222E+02 -.232E+02 0.504E+02   0.223E+01 0.247E+01 -.467E+01   -.808E-04 0.199E-03 0.454E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.504E+02   -.222E+01 -.247E+01 -.466E+01   0.223E-03 0.138E-04 -.742E-03
   0.201E+02 -.208E+02 -.458E+02   -.224E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.922E-04 -.107E-04 0.743E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.504E+02   -.222E+01 0.247E+01 -.466E+01   -.247E-03 0.718E-05 -.753E-03
   -.709E+01 0.547E+02 -.732E+00   0.740E+01 -.604E+02 0.634E+00   -.312E+00 0.569E+01 0.945E-01   -.409E-04 0.695E-04 -.121E-03
   0.709E+01 -.547E+02 -.676E+00   -.740E+01 0.604E+02 0.580E+00   0.312E+00 -.569E+01 0.934E-01   -.465E-04 0.449E-04 0.138E-03
   -.709E+01 -.548E+02 -.739E+00   0.741E+01 0.604E+02 0.641E+00   -.312E+00 -.569E+01 0.945E-01   0.580E-04 -.509E-04 -.164E-03
   0.709E+01 0.548E+02 -.747E+00   -.740E+01 -.604E+02 0.649E+00   0.312E+00 0.569E+01 0.947E-01   0.136E-03 -.265E-04 0.117E-03
   -.117E+02 -.278E+02 0.234E+02   0.123E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.586E-05 0.383E-04 0.130E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.104E-03 -.229E-04 -.171E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.765E-04 -.431E-04 0.215E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.282E-03 0.260E-04 -.322E-03
   0.360E+01 0.243E+02 0.305E+02   -.287E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   0.191E-04 0.454E-04 0.229E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.852E-04 0.242E-05 -.270E-03
   0.361E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.732E-04 -.101E-03 0.362E-03
   -.360E+01 0.243E+02 0.305E+02   0.287E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.251E-03 -.128E-03 -.536E-03
   -.389E+02 0.798E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.825E-04 0.731E-04 -.428E-03
   0.389E+02 -.797E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.193E-03 0.202E-04 0.329E-03
   -.389E+02 -.798E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.601E-04 -.931E-04 -.368E-03
   0.389E+02 0.759E+00 -.191E+02   -.436E+02 -.175E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.492E-03 -.109E-03 0.604E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.780E-04 -.571E-05 -.513E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.139E-03 -.511E-04 0.536E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.193E-04 -.109E-04 -.596E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.192E-03 0.162E-03 0.744E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.349E-04 0.115E-03 -.560E-03
   -.157E+02 -.323E+02 -.306E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.804E-04 0.631E-04 0.599E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.797E-04 -.147E-03 -.663E-03
   -.158E+02 0.322E+02 -.306E+02   0.153E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.759E-05 -.300E-03 0.935E-03
   -.511E+02 0.332E+00 0.464E+02   0.561E+02 0.127E+00 -.493E+02   -.495E+01 -.464E+00 0.294E+01   -.184E-04 0.277E-03 -.376E-03
   0.511E+02 -.334E+00 0.463E+02   -.560E+02 -.126E+00 -.493E+02   0.495E+01 0.465E+00 0.294E+01   0.305E-03 0.531E-06 0.900E-04
   -.511E+02 -.301E+00 0.464E+02   0.560E+02 -.158E+00 -.494E+02   -.495E+01 0.465E+00 0.294E+01   -.440E-03 -.370E-03 -.309E-04
   0.511E+02 0.206E+00 0.464E+02   -.561E+02 0.253E+00 -.494E+02   0.494E+01 -.464E+00 0.294E+01   -.174E-02 -.288E-03 -.145E-03
   0.140E+03 0.201E+02 0.407E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.174E-03 0.313E-03 -.138E-02
   -.140E+03 -.201E+02 0.401E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.866E-03 0.159E-04 0.164E-02
   0.140E+03 -.201E+02 0.412E+01   -.168E+03 0.250E+02 -.197E+02   0.275E+02 -.497E+01 0.156E+02   -.553E-03 -.373E-03 -.172E-02
   -.140E+03 0.199E+02 0.405E+01   0.168E+03 -.249E+02 -.196E+02   -.275E+02 0.499E+01 0.156E+02   0.196E-03 -.373E-03 0.195E-02
   -.306E+02 0.478E+01 -.165E+01   0.300E+02 -.492E+01 0.148E+01   0.638E+00 0.141E+00 0.149E+00   0.576E-03 -.143E-03 0.984E-02
   0.310E+02 -.553E+01 -.914E+00   -.304E+02 0.567E+01 0.816E+00   -.641E+00 -.143E+00 0.108E+00   -.212E-04 0.708E-03 -.117E-01
   -.310E+02 -.552E+01 -.125E+01   0.304E+02 0.567E+01 0.112E+01   0.648E+00 -.150E+00 0.115E+00   -.112E-02 0.897E-03 0.992E-02
   0.310E+02 0.554E+01 -.101E+01   -.304E+02 -.569E+01 0.902E+00   -.642E+00 0.145E+00 0.114E+00   0.305E-03 0.728E-04 -.918E-02
 -----------------------------------------------------------------------------------------------
   -.193E+00 0.678E-01 -.872E+02   -.238E-12 -.268E-12 0.324E-12   0.198E+00 -.701E-01 0.870E+02   -.559E-02 0.204E-02 -.334E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.007572      0.003324      0.001812
      5.85174      4.41008      7.77832         0.008668     -0.000253      0.002652
      7.23227      0.58482      2.05292        -0.007989     -0.001123      0.002885
      1.49040      7.06570      7.77832         0.008001      0.001025      0.002306
      1.17849      1.78907      2.03720        -0.001470      0.006844      0.002061
      7.54419      5.86146      7.76259         0.002204     -0.006238      0.002843
      5.53982      2.03619      2.03720        -0.001940     -0.006735      0.003434
      3.18285      5.61433      7.76259         0.001402      0.006580      0.001213
      3.88750      5.58035      0.47155        -0.128095      0.022859      0.111599
      4.83517      2.07017      6.20445         0.001250     -0.001375     -0.001408
      8.24884      5.89543      0.47905         0.000512     -0.000551     -0.001015
      0.47384      1.75509      6.20445         0.001447      0.001157     -0.001992
      2.19921      7.04183      0.44383        -0.004865     -0.005532      0.024060
      6.52346      0.60869      6.16923        -0.002966      0.000069     -0.001022
      6.56055      4.43396      0.44383         0.004927      0.001237      0.000852
      2.16213      3.21657      6.16923        -0.003104     -0.000198     -0.001747
      4.95944      4.93485      3.06032        -0.000154     -0.002151     -0.012270
      3.76324      2.71567      8.78572        -0.002479      0.001945     -0.008371
      0.59810      6.54093      3.06032         0.003710      0.002879     -0.008216
      8.12457      1.10959      8.78572        -0.001714     -0.004664     -0.005293
      4.40000      4.87738      5.22096         0.000618     -0.006487      0.000213
      4.32268      2.77314     10.94636        -0.000088      0.003620      0.001619
      0.03866      6.59841      5.22096         0.000249      0.006447      0.001584
      8.68401      1.05212     10.94636         0.000569     -0.006266      0.002347
      2.37244      2.12406      1.73943         0.013738     -0.017218     -0.014458
      6.35023      5.52646      7.46483        -0.014912      0.015674     -0.013436
      6.73378      1.70120      1.73943         0.014367      0.016942     -0.014048
      1.98889      5.94933      7.46483        -0.013549     -0.016667     -0.013764
      2.81168      6.04831      0.95156         0.106597     -0.029779     -0.106230
      5.91099      1.60222      6.67695         0.005355      0.007610      0.013254
      7.17302      5.42748      0.95156        -0.007047      0.005548      0.012817
      1.54966      2.22304      6.67695         0.005673     -0.007395      0.013427
      4.70718      4.30298      4.13649        -0.002072      0.013420      0.007960
      4.01549      3.34754      9.86189         0.001683     -0.011576      0.005537
      0.34584      7.17281      4.13649        -0.001211     -0.014163      0.007849
      8.37683      0.47772      9.86189         0.000344      0.014352      0.004113
      2.98832      1.39735      1.17067        -0.000639      0.002663      0.001091
      5.73435      6.25318      6.89606         0.001039     -0.002143      0.001172
      7.34966      2.42791      1.17067        -0.001018     -0.002147      0.001036
      1.37301      5.22261      6.89606         0.000943      0.002157      0.001111
      2.37727      5.57205      1.85315         0.023467     -0.003764     -0.001682
      6.34540      2.07847      7.57855        -0.000372     -0.001130     -0.000505
      6.73861      5.90374      1.85315         0.000419     -0.001056     -0.000569
      1.98406      1.74679      7.57855        -0.000160      0.001222     -0.000493
      4.76269      3.19589      4.11436        -0.000015      0.000980     -0.001235
      3.95998      4.45464      9.83976         0.000274     -0.002312     -0.000421
      0.40136      0.62937      4.11436        -0.000250     -0.000939     -0.001251
      8.32132      7.02115      9.83976         0.000138      0.001016     -0.001312
      0.71609      4.85159      3.46300        -0.001278      0.002073      0.002008
      8.00658      2.79893      9.18840         0.000710     -0.002290      0.001426
      5.07743      6.62420      3.46300        -0.000529     -0.001893      0.001660
      3.64524      1.02633      9.18840         0.000963      0.002621      0.001512
      0.74117      3.15247      3.13074        -0.002940      0.007478      0.007949
      7.98150      4.49805      8.85614         0.002790     -0.007503      0.007802
      5.10251      0.67279      3.13074        -0.002706     -0.007401      0.007782
      3.62016      6.97773      8.85614         0.002838      0.007569      0.008865
      1.38574      3.72703      4.60455        -0.002498      0.002526     -0.006467
      7.33694      3.92350     10.32994         0.002542     -0.002712     -0.007105
      5.74708      0.09823      4.60455        -0.002513     -0.002563     -0.006579
      2.97560      7.55229     10.32994         0.004652      0.001784     -0.009495
      7.95018      4.68042      4.99747         0.003627     -0.003820     -0.001468
      0.77249      2.97011     10.72287        -0.003452      0.003956     -0.001704
      3.58884      6.79537      4.99747         0.003611      0.003824     -0.001360
      5.13383      0.85515     10.72287        -0.003814     -0.003635     -0.002677
      8.13240      3.03149      5.17369        -0.000500      0.006609     -0.003715
      0.59027      4.61903     10.89909         0.000852     -0.007010     -0.004243
      3.77106      0.79377      5.17369        -0.000648     -0.006489     -0.003671
      4.95161      6.85675     10.89909        -0.001739      0.005383     -0.005278
      0.63090      3.88174      3.88237         0.009162     -0.005348     -0.001509
      8.09177      3.76879      9.60776        -0.009438      0.005238     -0.001172
      4.99224      7.59405      3.88237         0.009015      0.005098     -0.001680
      3.73043      0.05648      9.60776        -0.009423     -0.005674      0.000704
      8.04581      3.79255      4.47702        -0.010858     -0.004056      0.002873
      0.67686      3.85797     10.20242         0.010334      0.004109      0.003624
      3.68447      0.03271      4.47702        -0.010416      0.003939      0.003291
      5.03820      7.61781     10.20242         0.013440      0.000640      0.001601
      4.72373      3.82033      1.26521        -0.002698      0.009384     -0.010932
      3.99894      3.83020      6.99060        -0.000814     -0.001160      0.000666
      0.36239      0.00493      1.26521        -0.001586      0.000933     -0.001677
      8.36028      7.64559      6.99060        -0.000600      0.000683     -0.001139
 -----------------------------------------------------------------------------------
    total drift:                               -0.001574     -0.000333     -0.158715


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62151915 eV

  energy  without entropy=     -482.63875393  energy(sigma->0) =     -482.62726408

 d Force = 0.3044808E-04[-0.167E-02, 0.173E-02]  d Energy = 0.4758964E-04-0.171E-04
 d Force = 0.2175590E+01[ 0.218E+01, 0.217E+01]  d Ewald  = 0.2175719E+01-0.129E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  15/ 66
  Displacement:        2/  2
  Total:              30/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.01: real time    0.01
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.92: real time    0.92
     LOOP+:  cpu time   47.25: real time   47.38


----------------------------------------- Iteration   32(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.79: real time    4.79
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.89: real time    4.89

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.5756943E-03  (-0.6221656E-01)
 number of electron     312.0020627 magnetization 
 augmentation part       51.5884998 magnetization 

 Broyden mixing:
  rms(total) = 0.13012E-01    rms(broyden)= 0.12941E-01
  rms(prec ) = 0.14490E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.45216825
  -Hartree energ DENC   =    -10131.84602484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33681655
  PAW double counting   =     28138.36179508   -28899.49537910
  entropy T*S    EENTRO =         0.01729449
  eigenvalues    EBANDS =     -2544.93247644
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62094404 eV

  energy without entropy =     -482.63823853  energy(sigma->0) =     -482.62670887


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.56: real time    5.57
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.65: real time    5.66

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) :-0.4063851E-03  (-0.6352469E-03)
 number of electron     312.0020627 magnetization 
 augmentation part       51.5884771 magnetization 

 Broyden mixing:
  rms(total) = 0.70858E-02    rms(broyden)= 0.70798E-02
  rms(prec ) = 0.79917E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4120
  1.4120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.45216825
  -Hartree energ DENC   =    -10131.99603000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34676822
  PAW double counting   =     28141.47449863   -28902.60072447
  entropy T*S    EENTRO =         0.01725679
  eigenvalues    EBANDS =     -2544.80014981
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62135043 eV

  energy without entropy =     -482.63860721  energy(sigma->0) =     -482.62710269


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(   3)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.64: real time    5.64
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.72: real time    5.73

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.5693730E-04  (-0.3540001E-04)
 number of electron     312.0020627 magnetization 
 augmentation part       51.5880957 magnetization 

 Broyden mixing:
  rms(total) = 0.27372E-02    rms(broyden)= 0.27354E-02
  rms(prec ) = 0.29827E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4210
  0.9553  1.8868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.45216825
  -Hartree energ DENC   =    -10132.08705450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35250820
  PAW double counting   =     28143.38979033   -28904.52167870
  entropy T*S    EENTRO =         0.01723382
  eigenvalues    EBANDS =     -2544.70912286
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62129349 eV

  energy without entropy =     -482.63852731  energy(sigma->0) =     -482.62703810


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.58: real time    5.58
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.65: real time    5.66

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.1860019E-05  (-0.7193241E-05)
 number of electron     312.0020627 magnetization 
 augmentation part       51.5881216 magnetization 

 Broyden mixing:
  rms(total) = 0.13407E-02    rms(broyden)= 0.13405E-02
  rms(prec ) = 0.14792E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4159
  2.1667  1.0406  1.0406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.45216825
  -Hartree energ DENC   =    -10132.08551605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35238007
  PAW double counting   =     28144.23683633   -28905.37019632
  entropy T*S    EENTRO =         0.01723691
  eigenvalues    EBANDS =     -2544.70906651
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62129535 eV

  energy without entropy =     -482.63853226  energy(sigma->0) =     -482.62704099


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.78: real time    5.78
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.81: real time    5.82

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) : 0.5362713E-06  (-0.9612418E-06)
 number of electron     312.0020627 magnetization 
 augmentation part       51.5881216 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.45216825
  -Hartree energ DENC   =    -10132.08327053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35222845
  PAW double counting   =     28144.74482827   -28905.87756043
  entropy T*S    EENTRO =         0.01724003
  eigenvalues    EBANDS =     -2544.71179082
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62129481 eV

  energy without entropy =     -482.63853484  energy(sigma->0) =     -482.62704149


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8685
   2-  1s   -505.8688
   3-  1s   -505.8704
   4-  1s   -505.8694
   5-  1s   -506.0289
   6-  1s   -506.0270
   7-  1s   -506.0274
   8-  1s   -506.0263
   9-  1s   -506.0106
  10-  1s   -506.0318
  11-  1s   -506.0360
  12-  1s   -506.0325
  13-  1s   -506.1427
  14-  1s   -506.1470
  15-  1s   -506.1472
  16-  1s   -506.1470
  17-  1s   -505.9725
  18-  1s   -505.9718
  19-  1s   -505.9780
  20-  1s   -505.9763
  21-  1s   -505.9155
  22-  1s   -505.9130
  23-  1s   -505.9185
  24-  1s   -505.9210
  25-  1s   -267.2572
  26-  1s   -267.2571
  27-  1s   -267.2583
  28-  1s   -267.2572
  29-  1s   -267.3558
  30-  1s   -267.3742
  31-  1s   -267.3762
  32-  1s   -267.3743
  33-  1s   -267.2741
  34-  1s   -267.2725
  35-  1s   -267.2778
  36-  1s   -267.2781
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3157
  70-  1s   -378.3153
  71-  1s   -378.3145
  72-  1s   -378.3098
  73-  1s   -376.6149
  74-  1s   -376.6154
  75-  1s   -376.6144
  76-  1s   -376.6100
  77-  1s  -9518.5393  2s  -1151.9834  2p   -997.6337  3s   -123.5677  3p    -77.7651
     
  78-  1s  -9518.5419  2s  -1151.9860  2p   -997.6362  3s   -123.5706  3p    -77.7680
     
  79-  1s  -9518.5536  2s  -1151.9969  2p   -997.6473  3s   -123.5803  3p    -77.7776
     
  80-  1s  -9518.5438  2s  -1151.9878  2p   -997.6381  3s   -123.5724  3p    -77.7697
     

 E-fermi :  -0.6834     XC(G=0):  -8.6683     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0743      2.00000
      2     -22.0311      2.00000
      3     -21.9520      2.00000
      4     -21.9409      2.00000
      5     -21.8714      2.00000
      6     -21.8679      2.00000
      7     -21.8360      2.00000
      8     -21.8239      2.00000
      9     -21.8089      2.00000
     10     -21.7907      2.00000
     11     -21.7849      2.00000
     12     -21.7678      2.00000
     13     -20.0415      2.00000
     14     -20.0346      2.00000
     15     -20.0320      2.00000
     16     -20.0290      2.00000
     17     -19.8461      2.00000
     18     -19.7955      2.00000
     19     -19.6597      2.00000
     20     -19.6549      2.00000
     21     -19.5999      2.00000
     22     -19.5814      2.00000
     23     -19.5566      2.00000
     24     -19.5432      2.00000
     25     -19.5186      2.00000
     26     -19.4689      2.00000
     27     -19.4677      2.00000
     28     -19.4653      2.00000
     29     -14.4697      2.00000
     30     -14.4679      2.00000
     31     -14.4620      2.00000
     32     -14.4593      2.00000
     33      -9.9370      2.00000
     34      -9.8830      2.00000
     35      -9.8639      2.00000
     36      -9.8052      2.00000
     37      -9.7417      2.00000
     38      -9.6711      2.00000
     39      -9.5969      2.00000
     40      -9.5912      2.00000
     41      -9.2703      2.00000
     42      -9.1518      2.00000
     43      -9.1291      2.00000
     44      -9.0392      2.00000
     45      -8.5986      2.00000
     46      -8.5968      2.00000
     47      -8.5908      2.00000
     48      -8.5701      2.00000
     49      -8.5236      2.00000
     50      -8.5213      2.00000
     51      -8.2615      2.00000
     52      -8.2454      2.00000
     53      -8.2314      2.00000
     54      -8.2239      2.00000
     55      -7.8151      2.00000
     56      -7.6453      2.00000
     57      -7.6288      2.00000
     58      -7.6100      2.00000
     59      -7.5383      2.00000
     60      -7.4429      2.00000
     61      -7.4298      2.00000
     62      -7.4198      2.00000
     63      -7.3525      2.00000
     64      -7.3366      2.00000
     65      -7.1526      2.00000
     66      -7.1367      2.00000
     67      -7.1290      2.00000
     68      -7.0483      2.00000
     69      -6.8049      2.00000
     70      -6.7695      2.00000
     71      -6.7385      2.00000
     72      -6.7290      2.00000
     73      -6.6514      2.00000
     74      -6.5499      2.00000
     75      -6.4864      2.00000
     76      -6.3981      2.00000
     77      -6.2661      2.00000
     78      -6.2075      2.00000
     79      -6.1102      2.00000
     80      -6.0835      2.00000
     81      -6.0544      2.00000
     82      -5.9086      2.00000
     83      -5.7580      2.00000
     84      -5.7159      2.00000
     85      -5.6816      2.00000
     86      -5.5985      2.00000
     87      -5.5770      2.00000
     88      -5.5577      2.00000
     89      -5.4965      2.00000
     90      -5.4490      2.00000
     91      -5.4188      2.00000
     92      -5.4029      2.00000
     93      -5.3022      2.00000
     94      -5.2337      2.00000
     95      -5.1435      2.00000
     96      -5.0658      2.00000
     97      -4.9869      2.00000
     98      -4.9596      2.00000
     99      -4.8251      2.00000
    100      -4.7706      2.00000
    101      -4.7554      2.00000
    102      -4.6341      2.00000
    103      -4.5860      2.00000
    104      -4.5701      2.00000
    105      -4.5194      2.00000
    106      -4.4830      2.00000
    107      -4.4408      2.00000
    108      -4.4201      2.00000
    109      -4.2622      2.00000
    110      -4.2444      2.00000
    111      -4.2046      2.00000
    112      -4.1363      2.00000
    113      -4.0997      2.00000
    114      -3.8968      2.00000
    115      -3.7739      2.00000
    116      -3.7686      2.00000
    117      -3.7471      2.00000
    118      -3.3498      2.00000
    119      -2.9821      2.00000
    120      -2.8441      2.00000
    121      -2.8105      2.00000
    122      -2.7215      2.00000
    123      -2.6725      2.00000
    124      -2.6623      2.00000
    125      -2.5885      2.00000
    126      -2.5050      2.00000
    127      -2.4760      2.00000
    128      -2.4434      2.00000
    129      -2.3618      2.00000
    130      -2.3136      2.00000
    131      -2.2919      2.00000
    132      -2.2895      2.00000
    133      -2.2029      2.00000
    134      -2.1686      2.00000
    135      -2.1078      2.00000
    136      -2.0875      2.00000
    137      -2.0761      2.00000
    138      -2.0564      2.00000
    139      -1.8704      2.00000
    140      -1.8650      2.00000
    141      -1.8271      2.00000
    142      -1.6536      2.00000
    143      -1.6415      2.00000
    144      -1.6306      2.00000
    145      -1.3535      2.00000
    146      -1.3066      2.00000
    147      -1.3062      2.00000
    148      -1.2427      2.00000
    149      -1.2413      2.00000
    150      -1.2143      2.00000
    151      -1.1650      2.00000
    152      -1.0575      2.00000
    153      -1.0277      2.00001
    154      -0.8160      2.06819
    155      -0.7470      1.87107
    156      -0.6972      1.23077
    157       3.5956      0.00000
    158       3.6337      0.00000
    159       3.6919      0.00000
    160       3.7644      0.00000
    161       3.7827      0.00000
    162       3.8893      0.00000
    163       4.0276      0.00000
    164       4.0770      0.00000
    165       4.1126      0.00000
    166       4.1255      0.00000
    167       4.2122      0.00000
    168       4.3921      0.00000
    169       4.6180      0.00000
    170       5.1033      0.00000
    171       5.7011      0.00000
    172       5.8612      0.00000
    173       6.0741      0.00000
    174       6.1375      0.00000
    175       6.3195      0.00000
    176       6.3976      0.00000
    177       6.5795      0.00000
    178       6.5955      0.00000
    179       6.7136      0.00000
    180       6.7666      0.00000
    181       6.8672      0.00000
    182       7.1121      0.00000
    183       7.1318      0.00000
    184       7.4118      0.00000
    185       7.4696      0.00000
    186       7.6083      0.00000
    187       7.7300      0.00000
    188       7.7437      0.00000
    189       7.8673      0.00000
    190       7.9214      0.00000
    191       8.0116      0.00000
    192       8.2315      0.00000
    193       8.2327      0.00000
    194       8.2650      0.00000
    195       8.3173      0.00000
    196       8.4375      0.00000
    197       8.5592      0.00000
    198       8.7078      0.00000
    199       8.7354      0.00000
    200       8.7648      0.00000
    201       8.9242      0.00000
    202       9.0873      0.00000
    203       9.2616      0.00000
    204       9.2757      0.00000
    205       9.2804      0.00000
    206       9.3801      0.00000
    207       9.4438      0.00000
    208       9.5952      0.00000
    209       9.7425      0.00000
    210       9.7460      0.00000
    211       9.7595      0.00000
    212       9.9056      0.00000
    213       9.9976      0.00000
    214      10.1725      0.00000
    215      10.1803      0.00000
    216      10.1920      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0486      2.00000
      2     -22.0107      2.00000
      3     -21.9876      2.00000
      4     -21.9647      2.00000
      5     -21.8593      2.00000
      6     -21.8541      2.00000
      7     -21.8375      2.00000
      8     -21.8309      2.00000
      9     -21.8076      2.00000
     10     -21.7999      2.00000
     11     -21.7821      2.00000
     12     -21.7720      2.00000
     13     -20.0389      2.00000
     14     -20.0347      2.00000
     15     -20.0331      2.00000
     16     -20.0297      2.00000
     17     -19.8043      2.00000
     18     -19.7607      2.00000
     19     -19.7137      2.00000
     20     -19.6916      2.00000
     21     -19.5789      2.00000
     22     -19.5612      2.00000
     23     -19.5507      2.00000
     24     -19.5424      2.00000
     25     -19.5156      2.00000
     26     -19.4892      2.00000
     27     -19.4740      2.00000
     28     -19.4719      2.00000
     29     -14.4677      2.00000
     30     -14.4662      2.00000
     31     -14.4637      2.00000
     32     -14.4606      2.00000
     33      -9.9208      2.00000
     34      -9.8911      2.00000
     35      -9.8384      2.00000
     36      -9.8097      2.00000
     37      -9.7194      2.00000
     38      -9.6568      2.00000
     39      -9.6428      2.00000
     40      -9.6178      2.00000
     41      -9.2394      2.00000
     42      -9.1809      2.00000
     43      -9.0567      2.00000
     44      -9.0244      2.00000
     45      -8.6122      2.00000
     46      -8.6024      2.00000
     47      -8.5879      2.00000
     48      -8.5774      2.00000
     49      -8.4772      2.00000
     50      -8.4173      2.00000
     51      -8.3003      2.00000
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     53      -8.2423      2.00000
     54      -8.1911      2.00000
     55      -8.1110      2.00000
     56      -7.9656      2.00000
     57      -7.5918      2.00000
     58      -7.5277      2.00000
     59      -7.4523      2.00000
     60      -7.4189      2.00000
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     63      -7.3868      2.00000
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     65      -7.1430      2.00000
     66      -7.1294      2.00000
     67      -7.0795      2.00000
     68      -7.0574      2.00000
     69      -6.7832      2.00000
     70      -6.7304      2.00000
     71      -6.6828      2.00000
     72      -6.6358      2.00000
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     75      -6.4229      2.00000
     76      -6.3955      2.00000
     77      -6.3063      2.00000
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     80      -6.1389      2.00000
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     84      -5.7275      2.00000
     85      -5.6900      2.00000
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     89      -5.5090      2.00000
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     93      -5.1955      2.00000
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     95      -5.1488      2.00000
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    116      -3.9790      2.00000
    117      -3.6307      2.00000
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    120      -3.1071      2.00000
    121      -2.6450      2.00000
    122      -2.6421      2.00000
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    125      -2.4785      2.00000
    126      -2.4324      2.00000
    127      -2.3989      2.00000
    128      -2.3951      2.00000
    129      -2.3098      2.00000
    130      -2.2695      2.00000
    131      -2.2418      2.00000
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    133      -2.1936      2.00000
    134      -2.1642      2.00000
    135      -2.1451      2.00000
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    139      -1.9761      2.00000
    140      -1.8606      2.00000
    141      -1.8549      2.00000
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    143      -1.6657      2.00000
    144      -1.6588      2.00000
    145      -1.3653      2.00000
    146      -1.2940      2.00000
    147      -1.2859      2.00000
    148      -1.2709      2.00000
    149      -1.1881      2.00000
    150      -1.1799      2.00000
    151      -1.0922      2.00000
    152      -1.0404      2.00001
    153      -0.9926      2.00011
    154      -0.9055      2.00733
    155      -0.8507      2.03947
    156      -0.8220      2.06453
    157       3.6043      0.00000
    158       3.6741      0.00000
    159       3.7507      0.00000
    160       3.8180      0.00000
    161       3.8482      0.00000
    162       3.8728      0.00000
    163       3.9534      0.00000
    164       3.9897      0.00000
    165       4.0914      0.00000
    166       4.1528      0.00000
    167       4.2194      0.00000
    168       4.3336      0.00000
    169       4.8222      0.00000
    170       5.2852      0.00000
    171       5.2946      0.00000
    172       5.6492      0.00000
    173       6.0295      0.00000
    174       6.0917      0.00000
    175       6.2625      0.00000
    176       6.3013      0.00000
    177       6.5858      0.00000
    178       6.6018      0.00000
    179       6.7451      0.00000
    180       6.8536      0.00000
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    192       8.1970      0.00000
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    194       8.4211      0.00000
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    196       8.5284      0.00000
    197       8.6291      0.00000
    198       8.7011      0.00000
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    200       8.9032      0.00000
    201       9.0020      0.00000
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    204       9.2243      0.00000
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    206       9.2966      0.00000
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    211       9.9645      0.00000
    212      10.0204      0.00000
    213      10.0669      0.00000
    214      10.0984      0.00000
    215      10.1425      0.00000
    216      10.1587      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0450      2.00000
      2     -22.0170      2.00000
      3     -21.9435      2.00000
      4     -21.9321      2.00000
      5     -21.9010      2.00000
      6     -21.8949      2.00000
      7     -21.8303      2.00000
      8     -21.8246      2.00000
      9     -21.8076      2.00000
     10     -21.7995      2.00000
     11     -21.7892      2.00000
     12     -21.7744      2.00000
     13     -20.0367      2.00000
     14     -20.0333      2.00000
     15     -20.0324      2.00000
     16     -20.0289      2.00000
     17     -19.8135      2.00000
     18     -19.7786      2.00000
     19     -19.6567      2.00000
     20     -19.6473      2.00000
     21     -19.6378      2.00000
     22     -19.6329      2.00000
     23     -19.5358      2.00000
     24     -19.5306      2.00000
     25     -19.4994      2.00000
     26     -19.4783      2.00000
     27     -19.4735      2.00000
     28     -19.4714      2.00000
     29     -14.4675      2.00000
     30     -14.4664      2.00000
     31     -14.4636      2.00000
     32     -14.4606      2.00000
     33      -9.8448      2.00000
     34      -9.7948      2.00000
     35      -9.7742      2.00000
     36      -9.7046      2.00000
     37      -9.6745      2.00000
     38      -9.6379      2.00000
     39      -9.5739      2.00000
     40      -9.5261      2.00000
     41      -9.4226      2.00000
     42      -9.2924      2.00000
     43      -9.2450      2.00000
     44      -9.2034      2.00000
     45      -8.7072      2.00000
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     47      -8.5784      2.00000
     48      -8.5737      2.00000
     49      -8.4449      2.00000
     50      -8.4283      2.00000
     51      -8.2630      2.00000
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     55      -8.0534      2.00000
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     60      -7.4621      2.00000
     61      -7.4233      2.00000
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     63      -7.3594      2.00000
     64      -7.3426      2.00000
     65      -7.1021      2.00000
     66      -7.0993      2.00000
     67      -7.0723      2.00000
     68      -7.0378      2.00000
     69      -6.7314      2.00000
     70      -6.6753      2.00000
     71      -6.6693      2.00000
     72      -6.6222      2.00000
     73      -6.5935      2.00000
     74      -6.5832      2.00000
     75      -6.4898      2.00000
     76      -6.4870      2.00000
     77      -6.3053      2.00000
     78      -6.3005      2.00000
     79      -6.2248      2.00000
     80      -6.2190      2.00000
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     84      -5.7514      2.00000
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     86      -5.5950      2.00000
     87      -5.5806      2.00000
     88      -5.5491      2.00000
     89      -5.5125      2.00000
     90      -5.4606      2.00000
     91      -5.4121      2.00000
     92      -5.3735      2.00000
     93      -5.2126      2.00000
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     95      -5.1004      2.00000
     96      -5.0976      2.00000
     97      -4.8519      2.00000
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    153      -1.0067      2.00005
    154      -0.8855      2.01491
    155      -0.8642      2.02823
    156      -0.8225      2.06417
    157       3.5510      0.00000
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    160       3.7605      0.00000
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    190       8.0561      0.00000
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    210       9.8040      0.00000
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    212       9.9190      0.00000
    213       9.9903      0.00000
    214      10.0903      0.00000
    215      10.1238      0.00000
    216      10.2170      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0247      2.00000
      2     -21.9981      2.00000
      3     -21.9726      2.00000
      4     -21.9556      2.00000
      5     -21.8798      2.00000
      6     -21.8780      2.00000
      7     -21.8428      2.00000
      8     -21.8360      2.00000
      9     -21.8130      2.00000
     10     -21.8016      2.00000
     11     -21.7861      2.00000
     12     -21.7760      2.00000
     13     -20.0357      2.00000
     14     -20.0334      2.00000
     15     -20.0325      2.00000
     16     -20.0290      2.00000
     17     -19.7786      2.00000
     18     -19.7500      2.00000
     19     -19.7006      2.00000
     20     -19.6837      2.00000
     21     -19.6030      2.00000
     22     -19.6019      2.00000
     23     -19.5480      2.00000
     24     -19.5454      2.00000
     25     -19.5065      2.00000
     26     -19.5012      2.00000
     27     -19.4689      2.00000
     28     -19.4646      2.00000
     29     -14.4665      2.00000
     30     -14.4657      2.00000
     31     -14.4643      2.00000
     32     -14.4609      2.00000
     33      -9.8349      2.00000
     34      -9.8059      2.00000
     35      -9.7559      2.00000
     36      -9.7139      2.00000
     37      -9.6381      2.00000
     38      -9.6266      2.00000
     39      -9.5859      2.00000
     40      -9.5588      2.00000
     41      -9.3852      2.00000
     42      -9.2990      2.00000
     43      -9.2662      2.00000
     44      -9.2196      2.00000
     45      -8.7159      2.00000
     46      -8.7074      2.00000
     47      -8.5830      2.00000
     48      -8.5769      2.00000
     49      -8.4107      2.00000
     50      -8.3587      2.00000
     51      -8.3029      2.00000
     52      -8.2764      2.00000
     53      -8.2107      2.00000
     54      -8.1357      2.00000
     55      -8.1121      2.00000
     56      -7.9871      2.00000
     57      -7.5389      2.00000
     58      -7.5198      2.00000
     59      -7.4930      2.00000
     60      -7.4701      2.00000
     61      -7.3997      2.00000
     62      -7.3754      2.00000
     63      -7.3633      2.00000
     64      -7.3450      2.00000
     65      -7.0982      2.00000
     66      -7.0913      2.00000
     67      -7.0743      2.00000
     68      -7.0476      2.00000
     69      -6.7520      2.00000
     70      -6.6881      2.00000
     71      -6.6739      2.00000
     72      -6.6450      2.00000
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     75      -6.4771      2.00000
     76      -6.4300      2.00000
     77      -6.3225      2.00000
     78      -6.3093      2.00000
     79      -6.2456      2.00000
     80      -6.2012      2.00000
     81      -5.9895      2.00000
     82      -5.9269      2.00000
     83      -5.8110      2.00000
     84      -5.7791      2.00000
     85      -5.6415      2.00000
     86      -5.6091      2.00000
     87      -5.5766      2.00000
     88      -5.5423      2.00000
     89      -5.5035      2.00000
     90      -5.4856      2.00000
     91      -5.4171      2.00000
     92      -5.3657      2.00000
     93      -5.2242      2.00000
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     95      -5.1195      2.00000
     96      -5.1044      2.00000
     97      -4.8878      2.00000
     98      -4.8302      2.00000
     99      -4.7780      2.00000
    100      -4.7383      2.00000
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    157       3.5977      0.00000
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    194       8.3693      0.00000
    195       8.4287      0.00000
    196       8.4799      0.00000
    197       8.6117      0.00000
    198       8.6663      0.00000
    199       8.8265      0.00000
    200       8.9439      0.00000
    201       9.0512      0.00000
    202       9.1141      0.00000
    203       9.1682      0.00000
    204       9.2758      0.00000
    205       9.3035      0.00000
    206       9.4150      0.00000
    207       9.5106      0.00000
    208       9.5721      0.00000
    209       9.6616      0.00000
    210       9.7448      0.00000
    211       9.8140      0.00000
    212       9.8996      0.00000
    213       9.9853      0.00000
    214      10.0330      0.00000
    215      10.1081      0.00000
    216      10.1498      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0486      2.00000
      2     -22.0108      2.00000
      3     -21.9876      2.00000
      4     -21.9647      2.00000
      5     -21.8587      2.00000
      6     -21.8548      2.00000
      7     -21.8382      2.00000
      8     -21.8300      2.00000
      9     -21.8075      2.00000
     10     -21.8002      2.00000
     11     -21.7820      2.00000
     12     -21.7720      2.00000
     13     -20.0388      2.00000
     14     -20.0347      2.00000
     15     -20.0333      2.00000
     16     -20.0296      2.00000
     17     -19.8043      2.00000
     18     -19.7608      2.00000
     19     -19.7137      2.00000
     20     -19.6916      2.00000
     21     -19.5789      2.00000
     22     -19.5612      2.00000
     23     -19.5506      2.00000
     24     -19.5425      2.00000
     25     -19.5156      2.00000
     26     -19.4892      2.00000
     27     -19.4740      2.00000
     28     -19.4719      2.00000
     29     -14.4677      2.00000
     30     -14.4662      2.00000
     31     -14.4637      2.00000
     32     -14.4606      2.00000
     33      -9.9209      2.00000
     34      -9.8910      2.00000
     35      -9.8385      2.00000
     36      -9.8096      2.00000
     37      -9.7194      2.00000
     38      -9.6567      2.00000
     39      -9.6427      2.00000
     40      -9.6178      2.00000
     41      -9.2392      2.00000
     42      -9.1813      2.00000
     43      -9.0562      2.00000
     44      -9.0245      2.00000
     45      -8.6121      2.00000
     46      -8.6025      2.00000
     47      -8.5880      2.00000
     48      -8.5774      2.00000
     49      -8.4779      2.00000
     50      -8.4161      2.00000
     51      -8.2994      2.00000
     52      -8.2587      2.00000
     53      -8.2432      2.00000
     54      -8.1910      2.00000
     55      -8.1106      2.00000
     56      -7.9653      2.00000
     57      -7.5918      2.00000
     58      -7.5280      2.00000
     59      -7.4519      2.00000
     60      -7.4190      2.00000
     61      -7.4184      2.00000
     62      -7.3915      2.00000
     63      -7.3869      2.00000
     64      -7.3552      2.00000
     65      -7.1424      2.00000
     66      -7.1298      2.00000
     67      -7.0800      2.00000
     68      -7.0571      2.00000
     69      -6.7836      2.00000
     70      -6.7293      2.00000
     71      -6.6841      2.00000
     72      -6.6347      2.00000
     73      -6.5888      2.00000
     74      -6.5631      2.00000
     75      -6.4226      2.00000
     76      -6.3958      2.00000
     77      -6.3062      2.00000
     78      -6.2470      2.00000
     79      -6.2125      2.00000
     80      -6.1392      2.00000
     81      -5.9835      2.00000
     82      -5.8498      2.00000
     83      -5.8431      2.00000
     84      -5.7286      2.00000
     85      -5.6906      2.00000
     86      -5.6158      2.00000
     87      -5.5830      2.00000
     88      -5.5582      2.00000
     89      -5.5094      2.00000
     90      -5.4920      2.00000
     91      -5.4294      2.00000
     92      -5.4179      2.00000
     93      -5.1953      2.00000
     94      -5.1616      2.00000
     95      -5.1486      2.00000
     96      -5.0749      2.00000
     97      -4.8651      2.00000
     98      -4.8121      2.00000
     99      -4.7863      2.00000
    100      -4.6909      2.00000
    101      -4.6804      2.00000
    102      -4.6274      2.00000
    103      -4.6247      2.00000
    104      -4.5693      2.00000
    105      -4.5657      2.00000
    106      -4.5133      2.00000
    107      -4.4957      2.00000
    108      -4.4382      2.00000
    109      -4.2519      2.00000
    110      -4.2306      2.00000
    111      -4.1606      2.00000
    112      -4.1445      2.00000
    113      -4.1039      2.00000
    114      -4.0453      2.00000
    115      -4.0252      2.00000
    116      -3.9791      2.00000
    117      -3.6305      2.00000
    118      -3.2888      2.00000
    119      -3.2717      2.00000
    120      -3.1064      2.00000
    121      -2.6448      2.00000
    122      -2.6422      2.00000
    123      -2.5928      2.00000
    124      -2.5400      2.00000
    125      -2.4777      2.00000
    126      -2.4316      2.00000
    127      -2.3998      2.00000
    128      -2.3952      2.00000
    129      -2.3097      2.00000
    130      -2.2701      2.00000
    131      -2.2414      2.00000
    132      -2.2010      2.00000
    133      -2.1936      2.00000
    134      -2.1644      2.00000
    135      -2.1445      2.00000
    136      -2.1200      2.00000
    137      -2.0773      2.00000
    138      -2.0131      2.00000
    139      -1.9761      2.00000
    140      -1.8602      2.00000
    141      -1.8550      2.00000
    142      -1.7263      2.00000
    143      -1.6658      2.00000
    144      -1.6589      2.00000
    145      -1.3646      2.00000
    146      -1.2944      2.00000
    147      -1.2859      2.00000
    148      -1.2710      2.00000
    149      -1.1890      2.00000
    150      -1.1796      2.00000
    151      -1.0915      2.00000
    152      -1.0403      2.00001
    153      -0.9928      2.00011
    154      -0.9058      2.00725
    155      -0.8507      2.03950
    156      -0.8219      2.06461
    157       3.6040      0.00000
    158       3.6740      0.00000
    159       3.7524      0.00000
    160       3.8163      0.00000
    161       3.8483      0.00000
    162       3.8730      0.00000
    163       3.9535      0.00000
    164       3.9892      0.00000
    165       4.0916      0.00000
    166       4.1531      0.00000
    167       4.2193      0.00000
    168       4.3335      0.00000
    169       4.8221      0.00000
    170       5.2855      0.00000
    171       5.2946      0.00000
    172       5.6494      0.00000
    173       6.0298      0.00000
    174       6.0911      0.00000
    175       6.2614      0.00000
    176       6.3007      0.00000
    177       6.5865      0.00000
    178       6.6033      0.00000
    179       6.7452      0.00000
    180       6.8535      0.00000
    181       6.9316      0.00000
    182       7.0508      0.00000
    183       7.1394      0.00000
    184       7.2962      0.00000
    185       7.4430      0.00000
    186       7.5848      0.00000
    187       7.6268      0.00000
    188       7.8728      0.00000
    189       7.9656      0.00000
    190       7.9948      0.00000
    191       8.1633      0.00000
    192       8.1980      0.00000
    193       8.3444      0.00000
    194       8.4213      0.00000
    195       8.4649      0.00000
    196       8.5284      0.00000
    197       8.6284      0.00000
    198       8.7023      0.00000
    199       8.7914      0.00000
    200       8.9032      0.00000
    201       9.0016      0.00000
    202       9.1233      0.00000
    203       9.1631      0.00000
    204       9.2236      0.00000
    205       9.2466      0.00000
    206       9.2981      0.00000
    207       9.3236      0.00000
    208       9.5386      0.00000
    209       9.6529      0.00000
    210       9.7179      0.00000
    211       9.9637      0.00000
    212      10.0207      0.00000
    213      10.0680      0.00000
    214      10.0982      0.00000
    215      10.1430      0.00000
    216      10.1594      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0234      2.00000
      2     -22.0004      2.00000
      3     -21.9708      2.00000
      4     -21.9572      2.00000
      5     -21.8789      2.00000
      6     -21.8767      2.00000
      7     -21.8447      2.00000
      8     -21.8360      2.00000
      9     -21.8127      2.00000
     10     -21.8017      2.00000
     11     -21.7854      2.00000
     12     -21.7765      2.00000
     13     -20.0356      2.00000
     14     -20.0337      2.00000
     15     -20.0324      2.00000
     16     -20.0289      2.00000
     17     -19.7789      2.00000
     18     -19.7497      2.00000
     19     -19.7009      2.00000
     20     -19.6833      2.00000
     21     -19.6033      2.00000
     22     -19.6017      2.00000
     23     -19.5481      2.00000
     24     -19.5451      2.00000
     25     -19.5070      2.00000
     26     -19.5008      2.00000
     27     -19.4697      2.00000
     28     -19.4639      2.00000
     29     -14.4666      2.00000
     30     -14.4656      2.00000
     31     -14.4643      2.00000
     32     -14.4609      2.00000
     33      -9.8349      2.00000
     34      -9.8058      2.00000
     35      -9.7561      2.00000
     36      -9.7141      2.00000
     37      -9.6382      2.00000
     38      -9.6260      2.00000
     39      -9.5855      2.00000
     40      -9.5592      2.00000
     41      -9.3852      2.00000
     42      -9.2991      2.00000
     43      -9.2663      2.00000
     44      -9.2196      2.00000
     45      -8.7191      2.00000
     46      -8.7041      2.00000
     47      -8.5855      2.00000
     48      -8.5746      2.00000
     49      -8.4112      2.00000
     50      -8.3597      2.00000
     51      -8.3020      2.00000
     52      -8.2747      2.00000
     53      -8.2101      2.00000
     54      -8.1355      2.00000
     55      -8.1128      2.00000
     56      -7.9879      2.00000
     57      -7.5390      2.00000
     58      -7.5199      2.00000
     59      -7.4933      2.00000
     60      -7.4698      2.00000
     61      -7.3982      2.00000
     62      -7.3764      2.00000
     63      -7.3638      2.00000
     64      -7.3448      2.00000
     65      -7.0982      2.00000
     66      -7.0894      2.00000
     67      -7.0765      2.00000
     68      -7.0472      2.00000
     69      -6.7525      2.00000
     70      -6.6887      2.00000
     71      -6.6776      2.00000
     72      -6.6441      2.00000
     73      -6.5727      2.00000
     74      -6.5544      2.00000
     75      -6.4765      2.00000
     76      -6.4302      2.00000
     77      -6.3222      2.00000
     78      -6.3091      2.00000
     79      -6.2449      2.00000
     80      -6.2024      2.00000
     81      -5.9890      2.00000
     82      -5.9271      2.00000
     83      -5.8118      2.00000
     84      -5.7783      2.00000
     85      -5.6431      2.00000
     86      -5.6091      2.00000
     87      -5.5757      2.00000
     88      -5.5410      2.00000
     89      -5.5050      2.00000
     90      -5.4851      2.00000
     91      -5.4173      2.00000
     92      -5.3657      2.00000
     93      -5.2241      2.00000
     94      -5.1636      2.00000
     95      -5.1195      2.00000
     96      -5.1054      2.00000
     97      -4.8891      2.00000
     98      -4.8301      2.00000
     99      -4.7765      2.00000
    100      -4.7405      2.00000
    101      -4.6970      2.00000
    102      -4.6691      2.00000
    103      -4.6267      2.00000
    104      -4.6130      2.00000
    105      -4.5847      2.00000
    106      -4.5148      2.00000
    107      -4.4637      2.00000
    108      -4.4271      2.00000
    109      -4.2674      2.00000
    110      -4.2489      2.00000
    111      -4.2416      2.00000
    112      -4.2178      2.00000
    113      -4.1174      2.00000
    114      -4.0413      2.00000
    115      -4.0124      2.00000
    116      -3.8825      2.00000
    117      -3.3336      2.00000
    118      -3.1310      2.00000
    119      -2.9352      2.00000
    120      -2.8809      2.00000
    121      -2.8033      2.00000
    122      -2.7631      2.00000
    123      -2.6225      2.00000
    124      -2.5363      2.00000
    125      -2.4786      2.00000
    126      -2.4234      2.00000
    127      -2.3660      2.00000
    128      -2.3338      2.00000
    129      -2.2976      2.00000
    130      -2.2731      2.00000
    131      -2.2436      2.00000
    132      -2.2128      2.00000
    133      -2.1754      2.00000
    134      -2.1128      2.00000
    135      -2.0784      2.00000
    136      -2.0481      2.00000
    137      -2.0131      2.00000
    138      -1.9914      2.00000
    139      -1.9617      2.00000
    140      -1.9284      2.00000
    141      -1.8611      2.00000
    142      -1.8012      2.00000
    143      -1.7550      2.00000
    144      -1.7390      2.00000
    145      -1.4832      2.00000
    146      -1.4478      2.00000
    147      -1.3483      2.00000
    148      -1.2875      2.00000
    149      -1.2348      2.00000
    150      -1.1694      2.00000
    151      -1.1346      2.00000
    152      -1.1057      2.00000
    153      -0.9539      2.00088
    154      -0.8935      2.01136
    155      -0.8302      2.05811
    156      -0.7749      2.02779
    157       3.5975      0.00000
    158       3.6420      0.00000
    159       3.7062      0.00000
    160       3.7629      0.00000
    161       3.8262      0.00000
    162       3.8762      0.00000
    163       3.9079      0.00000
    164       3.9478      0.00000
    165       4.1307      0.00000
    166       4.2152      0.00000
    167       4.2635      0.00000
    168       4.3307      0.00000
    169       5.0668      0.00000
    170       5.4345      0.00000
    171       5.5032      0.00000
    172       5.7124      0.00000
    173       5.8466      0.00000
    174       5.9889      0.00000
    175       6.0467      0.00000
    176       6.1660      0.00000
    177       6.3449      0.00000
    178       6.3968      0.00000
    179       6.4590      0.00000
    180       6.6045      0.00000
    181       7.0558      0.00000
    182       7.1056      0.00000
    183       7.2688      0.00000
    184       7.3404      0.00000
    185       7.6650      0.00000
    186       7.7629      0.00000
    187       7.8528      0.00000
    188       7.9514      0.00000
    189       8.0369      0.00000
    190       8.0691      0.00000
    191       8.1407      0.00000
    192       8.2214      0.00000
    193       8.3413      0.00000
    194       8.3692      0.00000
    195       8.4289      0.00000
    196       8.4793      0.00000
    197       8.6132      0.00000
    198       8.6646      0.00000
    199       8.8261      0.00000
    200       8.9431      0.00000
    201       9.0536      0.00000
    202       9.1146      0.00000
    203       9.1680      0.00000
    204       9.2754      0.00000
    205       9.3022      0.00000
    206       9.4124      0.00000
    207       9.5096      0.00000
    208       9.5734      0.00000
    209       9.6625      0.00000
    210       9.7459      0.00000
    211       9.8142      0.00000
    212       9.8991      0.00000
    213       9.9872      0.00000
    214      10.0320      0.00000
    215      10.1074      0.00000
    216      10.1507      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0449      2.00000
      2     -22.0172      2.00000
      3     -21.9435      2.00000
      4     -21.9320      2.00000
      5     -21.9009      2.00000
      6     -21.8949      2.00000
      7     -21.8311      2.00000
      8     -21.8243      2.00000
      9     -21.8070      2.00000
     10     -21.7997      2.00000
     11     -21.7892      2.00000
     12     -21.7745      2.00000
     13     -20.0366      2.00000
     14     -20.0334      2.00000
     15     -20.0325      2.00000
     16     -20.0288      2.00000
     17     -19.8135      2.00000
     18     -19.7787      2.00000
     19     -19.6565      2.00000
     20     -19.6474      2.00000
     21     -19.6377      2.00000
     22     -19.6331      2.00000
     23     -19.5355      2.00000
     24     -19.5312      2.00000
     25     -19.4989      2.00000
     26     -19.4785      2.00000
     27     -19.4735      2.00000
     28     -19.4715      2.00000
     29     -14.4676      2.00000
     30     -14.4663      2.00000
     31     -14.4636      2.00000
     32     -14.4606      2.00000
     33      -9.8451      2.00000
     34      -9.7942      2.00000
     35      -9.7735      2.00000
     36      -9.7062      2.00000
     37      -9.6744      2.00000
     38      -9.6383      2.00000
     39      -9.5729      2.00000
     40      -9.5264      2.00000
     41      -9.4225      2.00000
     42      -9.2921      2.00000
     43      -9.2445      2.00000
     44      -9.2043      2.00000
     45      -8.7070      2.00000
     46      -8.6962      2.00000
     47      -8.5782      2.00000
     48      -8.5742      2.00000
     49      -8.4450      2.00000
     50      -8.4281      2.00000
     51      -8.2642      2.00000
     52      -8.2580      2.00000
     53      -8.2103      2.00000
     54      -8.1839      2.00000
     55      -8.0537      2.00000
     56      -7.9384      2.00000
     57      -7.5546      2.00000
     58      -7.5185      2.00000
     59      -7.4891      2.00000
     60      -7.4625      2.00000
     61      -7.4226      2.00000
     62      -7.3801      2.00000
     63      -7.3590      2.00000
     64      -7.3428      2.00000
     65      -7.1016      2.00000
     66      -7.0992      2.00000
     67      -7.0733      2.00000
     68      -7.0373      2.00000
     69      -6.7309      2.00000
     70      -6.6746      2.00000
     71      -6.6704      2.00000
     72      -6.6219      2.00000
     73      -6.5946      2.00000
     74      -6.5823      2.00000
     75      -6.4898      2.00000
     76      -6.4869      2.00000
     77      -6.3051      2.00000
     78      -6.3010      2.00000
     79      -6.2249      2.00000
     80      -6.2186      2.00000
     81      -6.0023      2.00000
     82      -5.9211      2.00000
     83      -5.7789      2.00000
     84      -5.7515      2.00000
     85      -5.6547      2.00000
     86      -5.5932      2.00000
     87      -5.5824      2.00000
     88      -5.5489      2.00000
     89      -5.5114      2.00000
     90      -5.4614      2.00000
     91      -5.4123      2.00000
     92      -5.3732      2.00000
     93      -5.2128      2.00000
     94      -5.1968      2.00000
     95      -5.1000      2.00000
     96      -5.0976      2.00000
     97      -4.8526      2.00000
     98      -4.8304      2.00000
     99      -4.7721      2.00000
    100      -4.7236      2.00000
    101      -4.6770      2.00000
    102      -4.6634      2.00000
    103      -4.6140      2.00000
    104      -4.5616      2.00000
    105      -4.5491      2.00000
    106      -4.5133      2.00000
    107      -4.4868      2.00000
    108      -4.4499      2.00000
    109      -4.2628      2.00000
    110      -4.2417      2.00000
    111      -4.2079      2.00000
    112      -4.2027      2.00000
    113      -4.1613      2.00000
    114      -4.0622      2.00000
    115      -4.0592      2.00000
    116      -4.0030      2.00000
    117      -3.4906      2.00000
    118      -3.2122      2.00000
    119      -3.0634      2.00000
    120      -2.9918      2.00000
    121      -2.6182      2.00000
    122      -2.6129      2.00000
    123      -2.5430      2.00000
    124      -2.5333      2.00000
    125      -2.4464      2.00000
    126      -2.4233      2.00000
    127      -2.4099      2.00000
    128      -2.3032      2.00000
    129      -2.3020      2.00000
    130      -2.2634      2.00000
    131      -2.2496      2.00000
    132      -2.1938      2.00000
    133      -2.1839      2.00000
    134      -2.1651      2.00000
    135      -2.1172      2.00000
    136      -2.1051      2.00000
    137      -2.0183      2.00000
    138      -2.0166      2.00000
    139      -1.9468      2.00000
    140      -1.9212      2.00000
    141      -1.8354      2.00000
    142      -1.8174      2.00000
    143      -1.7748      2.00000
    144      -1.7222      2.00000
    145      -1.4771      2.00000
    146      -1.4473      2.00000
    147      -1.2754      2.00000
    148      -1.2673      2.00000
    149      -1.1793      2.00000
    150      -1.1454      2.00000
    151      -1.0653      2.00000
    152      -1.0291      2.00001
    153      -1.0064      2.00005
    154      -0.8853      2.01501
    155      -0.8639      2.02849
    156      -0.8229      2.06389
    157       3.5511      0.00000
    158       3.5761      0.00000
    159       3.7218      0.00000
    160       3.7625      0.00000
    161       3.8023      0.00000
    162       3.8606      0.00000
    163       3.9233      0.00000
    164       3.9614      0.00000
    165       4.1981      0.00000
    166       4.2080      0.00000
    167       4.2900      0.00000
    168       4.3678      0.00000
    169       4.9096      0.00000
    170       5.3490      0.00000
    171       5.5832      0.00000
    172       5.7689      0.00000
    173       6.0276      0.00000
    174       6.1427      0.00000
    175       6.1562      0.00000
    176       6.3176      0.00000
    177       6.3329      0.00000
    178       6.4106      0.00000
    179       6.5722      0.00000
    180       6.7100      0.00000
    181       6.9491      0.00000
    182       6.9770      0.00000
    183       7.1241      0.00000
    184       7.1968      0.00000
    185       7.6623      0.00000
    186       7.6803      0.00000
    187       7.8116      0.00000
    188       7.9214      0.00000
    189       7.9342      0.00000
    190       8.0556      0.00000
    191       8.0913      0.00000
    192       8.1277      0.00000
    193       8.2228      0.00000
    194       8.2392      0.00000
    195       8.3938      0.00000
    196       8.5069      0.00000
    197       8.5407      0.00000
    198       8.6667      0.00000
    199       8.8140      0.00000
    200       8.8988      0.00000
    201       8.9010      0.00000
    202       9.0847      0.00000
    203       9.1810      0.00000
    204       9.2044      0.00000
    205       9.2542      0.00000
    206       9.4723      0.00000
    207       9.5545      0.00000
    208       9.6817      0.00000
    209       9.7517      0.00000
    210       9.8036      0.00000
    211       9.8848      0.00000
    212       9.9215      0.00000
    213       9.9906      0.00000
    214      10.0889      0.00000
    215      10.1246      0.00000
    216      10.2169      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0231      2.00000
      2     -22.0010      2.00000
      3     -21.9705      2.00000
      4     -21.9571      2.00000
      5     -21.8788      2.00000
      6     -21.8770      2.00000
      7     -21.8437      2.00000
      8     -21.8371      2.00000
      9     -21.8124      2.00000
     10     -21.8017      2.00000
     11     -21.7853      2.00000
     12     -21.7766      2.00000
     13     -20.0355      2.00000
     14     -20.0337      2.00000
     15     -20.0326      2.00000
     16     -20.0288      2.00000
     17     -19.7789      2.00000
     18     -19.7498      2.00000
     19     -19.7007      2.00000
     20     -19.6834      2.00000
     21     -19.6034      2.00000
     22     -19.6017      2.00000
     23     -19.5482      2.00000
     24     -19.5450      2.00000
     25     -19.5067      2.00000
     26     -19.5010      2.00000
     27     -19.4696      2.00000
     28     -19.4639      2.00000
     29     -14.4665      2.00000
     30     -14.4656      2.00000
     31     -14.4644      2.00000
     32     -14.4609      2.00000
     33      -9.8356      2.00000
     34      -9.8047      2.00000
     35      -9.7550      2.00000
     36      -9.7160      2.00000
     37      -9.6381      2.00000
     38      -9.6267      2.00000
     39      -9.5845      2.00000
     40      -9.5595      2.00000
     41      -9.3850      2.00000
     42      -9.2983      2.00000
     43      -9.2658      2.00000
     44      -9.2207      2.00000
     45      -8.7191      2.00000
     46      -8.7041      2.00000
     47      -8.5854      2.00000
     48      -8.5745      2.00000
     49      -8.4110      2.00000
     50      -8.3604      2.00000
     51      -8.3014      2.00000
     52      -8.2763      2.00000
     53      -8.2077      2.00000
     54      -8.1352      2.00000
     55      -8.1142      2.00000
     56      -7.9878      2.00000
     57      -7.5389      2.00000
     58      -7.5199      2.00000
     59      -7.4934      2.00000
     60      -7.4695      2.00000
     61      -7.3985      2.00000
     62      -7.3765      2.00000
     63      -7.3641      2.00000
     64      -7.3443      2.00000
     65      -7.0977      2.00000
     66      -7.0905      2.00000
     67      -7.0765      2.00000
     68      -7.0466      2.00000
     69      -6.7517      2.00000
     70      -6.6895      2.00000
     71      -6.6787      2.00000
     72      -6.6440      2.00000
     73      -6.5735      2.00000
     74      -6.5523      2.00000
     75      -6.4769      2.00000
     76      -6.4294      2.00000
     77      -6.3235      2.00000
     78      -6.3089      2.00000
     79      -6.2448      2.00000
     80      -6.2025      2.00000
     81      -5.9887      2.00000
     82      -5.9269      2.00000
     83      -5.8121      2.00000
     84      -5.7789      2.00000
     85      -5.6416      2.00000
     86      -5.6113      2.00000
     87      -5.5743      2.00000
     88      -5.5402      2.00000
     89      -5.5051      2.00000
     90      -5.4859      2.00000
     91      -5.4175      2.00000
     92      -5.3659      2.00000
     93      -5.2235      2.00000
     94      -5.1641      2.00000
     95      -5.1192      2.00000
     96      -5.1053      2.00000
     97      -4.8889      2.00000
     98      -4.8303      2.00000
     99      -4.7765      2.00000
    100      -4.7399      2.00000
    101      -4.6966      2.00000
    102      -4.6701      2.00000
    103      -4.6270      2.00000
    104      -4.6137      2.00000
    105      -4.5839      2.00000
    106      -4.5146      2.00000
    107      -4.4641      2.00000
    108      -4.4273      2.00000
    109      -4.2664      2.00000
    110      -4.2493      2.00000
    111      -4.2421      2.00000
    112      -4.2173      2.00000
    113      -4.1174      2.00000
    114      -4.0424      2.00000
    115      -4.0117      2.00000
    116      -3.8823      2.00000
    117      -3.3341      2.00000
    118      -3.1303      2.00000
    119      -2.9352      2.00000
    120      -2.8810      2.00000
    121      -2.8034      2.00000
    122      -2.7629      2.00000
    123      -2.6225      2.00000
    124      -2.5362      2.00000
    125      -2.4788      2.00000
    126      -2.4231      2.00000
    127      -2.3656      2.00000
    128      -2.3337      2.00000
    129      -2.2976      2.00000
    130      -2.2739      2.00000
    131      -2.2440      2.00000
    132      -2.2123      2.00000
    133      -2.1749      2.00000
    134      -2.1132      2.00000
    135      -2.0783      2.00000
    136      -2.0487      2.00000
    137      -2.0129      2.00000
    138      -1.9916      2.00000
    139      -1.9621      2.00000
    140      -1.9286      2.00000
    141      -1.8611      2.00000
    142      -1.8006      2.00000
    143      -1.7548      2.00000
    144      -1.7388      2.00000
    145      -1.4832      2.00000
    146      -1.4477      2.00000
    147      -1.3483      2.00000
    148      -1.2876      2.00000
    149      -1.2336      2.00000
    150      -1.1705      2.00000
    151      -1.1347      2.00000
    152      -1.1054      2.00000
    153      -0.9544      2.00086
    154      -0.8929      2.01161
    155      -0.8304      2.05792
    156      -0.7749      2.02799
    157       3.5976      0.00000
    158       3.6424      0.00000
    159       3.7050      0.00000
    160       3.7630      0.00000
    161       3.8275      0.00000
    162       3.8779      0.00000
    163       3.9047      0.00000
    164       3.9483      0.00000
    165       4.1321      0.00000
    166       4.2144      0.00000
    167       4.2627      0.00000
    168       4.3313      0.00000
    169       5.0669      0.00000
    170       5.4348      0.00000
    171       5.5022      0.00000
    172       5.7122      0.00000
    173       5.8469      0.00000
    174       5.9909      0.00000
    175       6.0469      0.00000
    176       6.1655      0.00000
    177       6.3440      0.00000
    178       6.3951      0.00000
    179       6.4612      0.00000
    180       6.6028      0.00000
    181       7.0558      0.00000
    182       7.1067      0.00000
    183       7.2682      0.00000
    184       7.3411      0.00000
    185       7.6645      0.00000
    186       7.7633      0.00000
    187       7.8534      0.00000
    188       7.9514      0.00000
    189       8.0362      0.00000
    190       8.0692      0.00000
    191       8.1406      0.00000
    192       8.2216      0.00000
    193       8.3412      0.00000
    194       8.3695      0.00000
    195       8.4284      0.00000
    196       8.4792      0.00000
    197       8.6140      0.00000
    198       8.6649      0.00000
    199       8.8264      0.00000
    200       8.9430      0.00000
    201       9.0530      0.00000
    202       9.1137      0.00000
    203       9.1671      0.00000
    204       9.2760      0.00000
    205       9.3043      0.00000
    206       9.4101      0.00000
    207       9.5110      0.00000
    208       9.5735      0.00000
    209       9.6602      0.00000
    210       9.7461      0.00000
    211       9.8144      0.00000
    212       9.8998      0.00000
    213       9.9864      0.00000
    214      10.0327      0.00000
    215      10.1080      0.00000
    216      10.1517      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0246      2.00000
      2     -21.9983      2.00000
      3     -21.9728      2.00000
      4     -21.9554      2.00000
      5     -21.8812      2.00000
      6     -21.8764      2.00000
      7     -21.8436      2.00000
      8     -21.8354      2.00000
      9     -21.8129      2.00000
     10     -21.8016      2.00000
     11     -21.7863      2.00000
     12     -21.7759      2.00000
     13     -20.0355      2.00000
     14     -20.0335      2.00000
     15     -20.0328      2.00000
     16     -20.0289      2.00000
     17     -19.7786      2.00000
     18     -19.7501      2.00000
     19     -19.7006      2.00000
     20     -19.6837      2.00000
     21     -19.6032      2.00000
     22     -19.6017      2.00000
     23     -19.5484      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5014      2.00000
     27     -19.4689      2.00000
     28     -19.4646      2.00000
     29     -14.4666      2.00000
     30     -14.4656      2.00000
     31     -14.4644      2.00000
     32     -14.4609      2.00000
     33      -9.8356      2.00000
     34      -9.8047      2.00000
     35      -9.7549      2.00000
     36      -9.7156      2.00000
     37      -9.6382      2.00000
     38      -9.6269      2.00000
     39      -9.5852      2.00000
     40      -9.5590      2.00000
     41      -9.3850      2.00000
     42      -9.2984      2.00000
     43      -9.2657      2.00000
     44      -9.2206      2.00000
     45      -8.7154      2.00000
     46      -8.7076      2.00000
     47      -8.5832      2.00000
     48      -8.5772      2.00000
     49      -8.4116      2.00000
     50      -8.3571      2.00000
     51      -8.3022      2.00000
     52      -8.2772      2.00000
     53      -8.2114      2.00000
     54      -8.1348      2.00000
     55      -8.1127      2.00000
     56      -7.9869      2.00000
     57      -7.5386      2.00000
     58      -7.5199      2.00000
     59      -7.4927      2.00000
     60      -7.4708      2.00000
     61      -7.3993      2.00000
     62      -7.3761      2.00000
     63      -7.3623      2.00000
     64      -7.3456      2.00000
     65      -7.0968      2.00000
     66      -7.0911      2.00000
     67      -7.0764      2.00000
     68      -7.0472      2.00000
     69      -6.7514      2.00000
     70      -6.6871      2.00000
     71      -6.6774      2.00000
     72      -6.6430      2.00000
     73      -6.5748      2.00000
     74      -6.5552      2.00000
     75      -6.4774      2.00000
     76      -6.4297      2.00000
     77      -6.3223      2.00000
     78      -6.3098      2.00000
     79      -6.2456      2.00000
     80      -6.2014      2.00000
     81      -5.9888      2.00000
     82      -5.9267      2.00000
     83      -5.8121      2.00000
     84      -5.7795      2.00000
     85      -5.6414      2.00000
     86      -5.6092      2.00000
     87      -5.5754      2.00000
     88      -5.5419      2.00000
     89      -5.5042      2.00000
     90      -5.4853      2.00000
     91      -5.4175      2.00000
     92      -5.3659      2.00000
     93      -5.2243      2.00000
     94      -5.1650      2.00000
     95      -5.1192      2.00000
     96      -5.1046      2.00000
     97      -4.8877      2.00000
     98      -4.8307      2.00000
     99      -4.7765      2.00000
    100      -4.7377      2.00000
    101      -4.6985      2.00000
    102      -4.6706      2.00000
    103      -4.6257      2.00000
    104      -4.6145      2.00000
    105      -4.5841      2.00000
    106      -4.5156      2.00000
    107      -4.4634      2.00000
    108      -4.4269      2.00000
    109      -4.2675      2.00000
    110      -4.2494      2.00000
    111      -4.2418      2.00000
    112      -4.2181      2.00000
    113      -4.1153      2.00000
    114      -4.0421      2.00000
    115      -4.0124      2.00000
    116      -3.8832      2.00000
    117      -3.3344      2.00000
    118      -3.1304      2.00000
    119      -2.9359      2.00000
    120      -2.8813      2.00000
    121      -2.8033      2.00000
    122      -2.7630      2.00000
    123      -2.6222      2.00000
    124      -2.5343      2.00000
    125      -2.4785      2.00000
    126      -2.4226      2.00000
    127      -2.3658      2.00000
    128      -2.3343      2.00000
    129      -2.2976      2.00000
    130      -2.2736      2.00000
    131      -2.2434      2.00000
    132      -2.2125      2.00000
    133      -2.1745      2.00000
    134      -2.1133      2.00000
    135      -2.0782      2.00000
    136      -2.0491      2.00000
    137      -2.0133      2.00000
    138      -1.9913      2.00000
    139      -1.9611      2.00000
    140      -1.9291      2.00000
    141      -1.8612      2.00000
    142      -1.8003      2.00000
    143      -1.7558      2.00000
    144      -1.7390      2.00000
    145      -1.4826      2.00000
    146      -1.4484      2.00000
    147      -1.3477      2.00000
    148      -1.2896      2.00000
    149      -1.2336      2.00000
    150      -1.1696      2.00000
    151      -1.1341      2.00000
    152      -1.1056      2.00000
    153      -0.9564      2.00078
    154      -0.8912      2.01234
    155      -0.8306      2.05773
    156      -0.7746      2.02691
    157       3.5979      0.00000
    158       3.6430      0.00000
    159       3.7028      0.00000
    160       3.7649      0.00000
    161       3.8266      0.00000
    162       3.8750      0.00000
    163       3.9084      0.00000
    164       3.9483      0.00000
    165       4.1311      0.00000
    166       4.2157      0.00000
    167       4.2620      0.00000
    168       4.3311      0.00000
    169       5.0671      0.00000
    170       5.4343      0.00000
    171       5.5025      0.00000
    172       5.7129      0.00000
    173       5.8463      0.00000
    174       5.9922      0.00000
    175       6.0450      0.00000
    176       6.1656      0.00000
    177       6.3435      0.00000
    178       6.3957      0.00000
    179       6.4611      0.00000
    180       6.6026      0.00000
    181       7.0560      0.00000
    182       7.1082      0.00000
    183       7.2676      0.00000
    184       7.3400      0.00000
    185       7.6649      0.00000
    186       7.7638      0.00000
    187       7.8538      0.00000
    188       7.9508      0.00000
    189       8.0368      0.00000
    190       8.0695      0.00000
    191       8.1400      0.00000
    192       8.2204      0.00000
    193       8.3414      0.00000
    194       8.3693      0.00000
    195       8.4286      0.00000
    196       8.4784      0.00000
    197       8.6127      0.00000
    198       8.6657      0.00000
    199       8.8271      0.00000
    200       8.9447      0.00000
    201       9.0513      0.00000
    202       9.1138      0.00000
    203       9.1680      0.00000
    204       9.2766      0.00000
    205       9.3042      0.00000
    206       9.4123      0.00000
    207       9.5097      0.00000
    208       9.5723      0.00000
    209       9.6619      0.00000
    210       9.7467      0.00000
    211       9.8139      0.00000
    212       9.9000      0.00000
    213       9.9848      0.00000
    214      10.0326      0.00000
    215      10.1083      0.00000
    216      10.1508      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.563   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.571   3.562   0.000   5.132
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.132
 19        1.570   3.562   0.000   5.131
 20        1.570   3.561   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.562   0.000   5.133
 25        0.874   1.706   0.000   2.581
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.875   1.711   0.000   2.585
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.391   9.915  10.684
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.944 131.271  39.663 249.878

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.77
    STRESS:  cpu time    7.52: real time    7.53
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3837.07244 -2963.24492 -3819.21756     0.36777    -1.40420     0.44838
  Hartree  3195.48518  3661.92884  3274.66767     0.11366    -0.61597     0.15972
  E(xc)   -1437.42019 -1435.01677 -1436.89342     0.00092    -0.00121    -0.00020
  Local   -3191.97872 -4502.60163 -3308.86325    -0.47731     1.85433    -0.56002
  n-local  -948.41146  -979.48654  -965.29061     0.01887     0.00539     0.00162
  augment   313.71271   319.29632   317.85895    -0.00582     0.00686    -0.00189
  Kinetic  5261.47572  5254.27532  5293.34150    -0.16226     0.10893    -0.01074
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.98455     0.34438     0.79701    -0.14417    -0.04588     0.03687
  in kB       2.06429     0.72206     1.67109    -0.30228    -0.09619     0.07730
  external pressure =        1.49 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.884E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.123E-02 0.670E-04 -.591E-03
   -.100E+03 0.910E+02 -.114E+03   0.884E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.906E-03 -.252E-03 0.655E-03
   0.100E+03 0.910E+02 -.114E+03   -.882E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.123E-02 -.804E-03 -.248E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.175E-02 0.234E-03 0.357E-03
   0.834E+02 -.985E+02 -.105E+03   -.123E+03 0.911E+02 0.117E+03   0.392E+02 0.744E+01 -.117E+02   -.158E-02 0.765E-03 -.123E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.114E-02 0.343E-03 0.788E-03
   0.833E+02 0.986E+02 -.105E+03   -.122E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.941E-03 -.457E-03 -.306E-04
   -.833E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.828E-03 -.426E-03 0.400E-03
   -.761E+02 -.884E+02 0.126E+03   0.112E+03 0.764E+02 -.145E+03   -.363E+02 0.120E+02 0.195E+02   -.389E-02 0.376E-02 0.429E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.222E-03 -.139E-03 0.175E-02
   -.761E+02 0.887E+02 0.126E+03   0.112E+03 -.767E+02 -.145E+03   -.363E+02 -.120E+02 0.195E+02   0.461E-04 -.772E-03 -.264E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.695E-03 -.496E-03 0.170E-02
   -.622E+02 -.773E+02 0.127E+03   0.451E+02 0.110E+03 -.147E+03   0.168E+02 -.330E+02 0.195E+02   0.570E-02 -.364E-02 0.196E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.162E-02 -.587E-04 0.164E-02
   -.642E+02 0.753E+02 0.128E+03   0.473E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.215E-02 -.596E-03 -.228E-02
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.937E-03 -.925E-04 0.178E-02
   -.820E+02 -.160E+03 -.489E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.487E-03 -.396E-03 0.561E-03
   0.820E+02 0.160E+03 -.481E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.519E-03 0.137E-03 -.144E-02
   -.820E+02 0.160E+03 -.467E+01   0.913E+02 -.183E+03 -.289E+02   -.931E+01 0.228E+02 0.335E+02   -.854E-03 -.612E-03 0.917E-03
   0.819E+02 -.160E+03 -.488E+01   -.912E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.574E-03 0.363E-03 -.590E-03
   0.995E+01 -.161E+03 0.412E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.338E+02   0.129E-03 -.436E-03 0.190E-02
   -.997E+01 0.161E+03 0.416E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   0.487E-03 -.404E-03 -.178E-02
   0.995E+01 0.161E+03 0.415E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.339E+02   -.229E-03 0.148E-03 0.218E-02
   -.101E+02 -.161E+03 0.402E+01   0.199E+02 0.185E+03 0.298E+02   -.982E+01 -.245E+02 -.338E+02   -.900E-03 0.163E-02 -.189E-02
   -.587E+02 0.811E+02 0.410E+02   0.631E+02 -.861E+02 -.450E+02   -.439E+01 0.494E+01 0.395E+01   -.133E-02 0.746E-04 -.275E-03
   0.587E+02 -.811E+02 0.410E+02   -.631E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.107E-02 -.255E-03 0.793E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.494E+01 0.395E+01   0.138E-02 0.120E-03 -.824E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.754E-03 0.267E-03 0.683E-03
   0.429E+02 0.401E+02 -.928E+02   -.459E+02 -.436E+02 0.992E+02   0.303E+01 0.345E+01 -.635E+01   0.573E-05 -.917E-03 0.522E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.657E-03 -.212E-03 0.567E-03
   0.424E+02 -.388E+02 -.921E+02   -.454E+02 0.422E+02 0.985E+02   0.301E+01 -.343E+01 -.637E+01   0.125E-02 -.368E-04 -.113E-02
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.301E+01 0.343E+01 -.637E+01   -.868E-03 -.442E-04 0.691E-03
   -.271E+02 0.110E+03 -.469E+01   0.274E+02 -.118E+03 0.454E+01   -.290E+00 0.777E+01 0.151E+00   0.227E-03 -.551E-04 0.104E-02
   0.271E+02 -.110E+03 -.465E+01   -.274E+02 0.118E+03 0.451E+01   0.289E+00 -.777E+01 0.150E+00   -.126E-03 0.993E-04 -.115E-02
   -.271E+02 -.110E+03 -.464E+01   0.274E+02 0.118E+03 0.449E+01   -.289E+00 -.777E+01 0.150E+00   -.287E-03 -.138E-03 0.924E-03
   0.270E+02 0.110E+03 -.476E+01   -.273E+02 -.118E+03 0.461E+01   0.290E+00 0.777E+01 0.152E+00   0.905E-04 0.292E-03 -.552E-03
   -.326E+02 0.360E+02 0.224E+02   0.358E+02 -.397E+02 -.254E+02   -.316E+01 0.372E+01 0.292E+01   -.143E-03 0.211E-03 -.812E-04
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.316E+01 -.372E+01 0.292E+01   0.231E-03 0.166E-04 0.238E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.318E-03 0.814E-04 -.394E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.161E-03 0.213E-04 0.226E-03
   0.202E+02 0.208E+02 -.458E+02   -.224E+02 -.233E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.187E-03 0.237E-03 -.457E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.225E-03 -.129E-04 0.111E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.331E-03 0.537E-04 -.663E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.269E-03 -.268E-05 0.809E-04
   -.709E+01 0.548E+02 -.747E+00   0.740E+01 -.604E+02 0.649E+00   -.312E+00 0.569E+01 0.946E-01   0.955E-04 -.456E-04 0.286E-03
   0.709E+01 -.547E+02 -.733E+00   -.740E+01 0.604E+02 0.637E+00   0.312E+00 -.569E+01 0.941E-01   -.931E-04 0.482E-04 -.397E-03
   -.709E+01 -.548E+02 -.736E+00   0.740E+01 0.604E+02 0.638E+00   -.312E+00 -.569E+01 0.944E-01   -.101E-03 0.430E-04 0.283E-03
   0.707E+01 0.548E+02 -.768E+00   -.738E+01 -.604E+02 0.670E+00   0.312E+00 0.569E+01 0.949E-01   0.271E-04 -.439E-04 -.217E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.229E-03 0.103E-03 0.174E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.131E-03 -.800E-04 -.211E-04
   -.117E+02 0.278E+02 0.234E+02   0.123E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.179E-03 0.122E-03 0.163E-03
   0.117E+02 -.278E+02 0.234E+02   -.123E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.101E-03 0.645E-05 -.165E-03
   0.361E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.210E-03 -.424E-04 0.958E-04
   -.361E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.352E+02   0.728E+00 -.464E+01 0.479E+01   0.948E-04 0.119E-04 -.115E-04
   0.359E+01 -.244E+02 0.305E+02   -.287E+01 0.290E+02 -.352E+02   -.728E+00 -.464E+01 0.479E+01   0.165E-03 0.154E-04 0.148E-03
   -.360E+01 0.243E+02 0.305E+02   0.287E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.149E-03 -.756E-04 -.145E-03
   -.389E+02 0.801E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.195E-03 -.397E-04 0.343E-03
   0.389E+02 -.803E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.244E-03 -.447E-04 -.223E-03
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.258E-03 0.826E-04 0.321E-03
   0.390E+02 0.761E+00 -.190E+02   -.437E+02 -.175E+01 0.235E+02   0.472E+01 0.994E+00 -.457E+01   -.887E-04 0.641E-04 -.749E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.130E-03 0.455E-04 0.254E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.277E-03 -.719E-04 -.316E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.141E-03 0.868E-04 0.316E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.284E-03 0.347E-04 -.367E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.986E-04 -.806E-04 0.287E-03
   -.157E+02 -.323E+02 -.306E+02   0.152E+02 0.376E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.194E-03 -.286E-04 -.345E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.444E-04 0.750E-04 0.345E-03
   -.157E+02 0.323E+02 -.305E+02   0.153E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.293E-03 0.110E-03 -.515E-03
   -.511E+02 0.339E+00 0.464E+02   0.560E+02 0.120E+00 -.493E+02   -.495E+01 -.465E+00 0.294E+01   -.781E-03 0.919E-04 0.101E-02
   0.511E+02 -.357E+00 0.463E+02   -.560E+02 -.102E+00 -.493E+02   0.495E+01 0.465E+00 0.294E+01   0.428E-03 -.267E-03 -.640E-03
   -.511E+02 -.354E+00 0.463E+02   0.561E+02 -.107E+00 -.492E+02   -.495E+01 0.467E+00 0.294E+01   0.642E-03 0.403E-03 0.109E-02
   0.511E+02 0.294E+00 0.465E+02   -.560E+02 0.165E+00 -.495E+02   0.495E+01 -.463E+00 0.292E+01   -.219E-03 0.260E-04 -.116E-02
   0.140E+03 0.201E+02 0.405E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.404E-03 -.818E-04 0.108E-02
   -.140E+03 -.201E+02 0.401E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.643E-03 -.155E-03 -.105E-02
   0.140E+03 -.201E+02 0.401E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.406E-03 0.271E-03 0.132E-02
   -.140E+03 0.201E+02 0.414E+01   0.168E+03 -.250E+02 -.197E+02   -.275E+02 0.498E+01 0.156E+02   0.103E-02 0.246E-03 -.169E-02
   -.311E+02 0.567E+01 -.117E+01   0.304E+02 -.577E+01 0.103E+01   0.663E+00 0.109E+00 0.135E+00   0.184E-02 -.174E-03 -.161E-02
   0.310E+02 -.555E+01 -.109E+01   -.304E+02 0.569E+01 0.976E+00   -.642E+00 -.145E+00 0.111E+00   -.671E-03 -.388E-03 0.350E-02
   -.322E+02 -.489E+01 -.249E+00   0.315E+02 0.507E+01 0.147E+00   0.690E+00 -.179E+00 0.950E-01   -.585E-02 0.158E-02 -.174E-02
   0.310E+02 0.555E+01 -.114E+01   -.303E+02 -.570E+01 0.102E+01   -.641E+00 0.146E+00 0.114E+00   0.453E-03 0.472E-03 0.307E-02
 -----------------------------------------------------------------------------------------------
   -.813E-01 0.431E+00 -.871E+02   -.238E-12 -.380E-12 -.313E-13   0.762E-01 -.429E+00 0.869E+02   0.652E-03 -.203E-04 0.129E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.011241     -0.003266      0.002986
      5.85174      4.41008      7.77832         0.009027     -0.000249      0.002714
      7.23227      0.58482      2.05292        -0.007519     -0.001147      0.002733
      1.49040      7.06570      7.77832         0.007469      0.001616      0.002500
      1.17849      1.78907      2.03720        -0.006089      0.001325      0.000868
      7.54419      5.86146      7.76259         0.002957     -0.006085      0.002966
      5.53982      2.03619      2.03720         0.000067     -0.006983      0.002978
      3.18285      5.61433      7.76259         0.001033      0.006469      0.001102
      3.88750      5.58035      0.47905         0.041431     -0.053734      0.005036
      4.83517      2.07017      6.20445         0.001906     -0.001707     -0.001003
      8.24884      5.89543      0.47905         0.010009      0.004378     -0.002661
      0.47384      1.75509      6.20445         0.001122      0.000824     -0.002078
      2.20671      7.04183      0.44383        -0.171949      0.159016     -0.039845
      6.52346      0.60869      6.16923        -0.002479     -0.000143     -0.000922
      6.56055      4.43396      0.44383         0.008711      0.003961      0.000588
      2.16213      3.21657      6.16923        -0.003540     -0.000677     -0.001649
      4.95944      4.93485      3.06032         0.002637     -0.005151     -0.003042
      3.76324      2.71567      8.78572        -0.002390      0.004090     -0.008170
      0.59810      6.54093      3.06032         0.003336      0.004264     -0.011737
      8.12457      1.10959      8.78572        -0.001345     -0.005123     -0.002744
      4.40000      4.87738      5.22096        -0.000585     -0.006135      0.003230
      4.32268      2.77314     10.94636        -0.000034      0.005196      0.000595
      0.03866      6.59841      5.22096         0.000735      0.006323      0.000064
      8.68401      1.05212     10.94636         0.004719     -0.008339      0.007279
      2.37244      2.12406      1.73943         0.020333     -0.013179     -0.014821
      6.35023      5.52646      7.46483        -0.015672      0.015623     -0.013747
      6.73378      1.70120      1.73943         0.012541      0.017470     -0.013695
      1.98889      5.94933      7.46483        -0.012952     -0.017331     -0.014061
      2.81168      6.04831      0.95156         0.103757     -0.109697      0.060974
      5.91099      1.60222      6.67695         0.004797      0.008019      0.013292
      7.17302      5.42748      0.95156        -0.011468      0.002973      0.014654
      1.54966      2.22304      6.67695         0.006338     -0.007050      0.013529
      4.70718      4.30298      4.13649        -0.000135      0.015259      0.003722
      4.01549      3.34754      9.86189         0.001654     -0.013996      0.007602
      0.34584      7.17281      4.13649        -0.001561     -0.012313      0.008584
      8.37683      0.47772      9.86189        -0.000521      0.012989     -0.000161
      2.98832      1.39735      1.17067        -0.000943      0.002715      0.001455
      5.73435      6.25318      6.89606         0.001071     -0.002250      0.001156
      7.34966      2.42791      1.17067        -0.000992     -0.002164      0.001072
      1.37301      5.22261      6.89606         0.000960      0.002126      0.001050
      2.37727      5.57205      1.85315        -0.007718     -0.001301     -0.003248
      6.34540      2.07847      7.57855        -0.000392     -0.001121     -0.000547
      6.73861      5.90374      1.85315         0.000444     -0.001257     -0.000803
      1.98406      1.74679      7.57855        -0.000094      0.001186     -0.000516
      4.76269      3.19589      4.11436        -0.000173      0.000862     -0.001157
      3.95998      4.45464      9.83976         0.000339     -0.000960     -0.000470
      0.40136      0.62937      4.11436        -0.000088     -0.001144     -0.001223
      8.32132      7.02115      9.83976         0.000095      0.001037     -0.001409
      0.71609      4.85159      3.46300        -0.000497      0.001386      0.001529
      8.00658      2.79893      9.18840         0.000716     -0.001934      0.001386
      5.07743      6.62420      3.46300        -0.000857     -0.002938      0.001062
      3.64524      1.02633      9.18840         0.001517      0.001615      0.001160
      0.74117      3.15247      3.13074        -0.002780      0.007916      0.008089
      7.98150      4.49805      8.85614         0.002761     -0.007499      0.007613
      5.10251      0.67279      3.13074        -0.002887     -0.007657      0.007778
      3.62016      6.97773      8.85614         0.003635      0.008562      0.008526
      1.38574      3.72703      4.60455        -0.002386      0.002575     -0.006684
      7.33694      3.92350     10.32994         0.002468     -0.002735     -0.006895
      5.74708      0.09823      4.60455        -0.002836     -0.002663     -0.006841
      2.97560      7.55229     10.32994         0.008658      0.000989     -0.005316
      7.95018      4.68042      4.99747         0.003546     -0.004061     -0.001529
      0.77249      2.97011     10.72287        -0.003157      0.004260     -0.001535
      3.58884      6.79537      4.99747         0.003768      0.003668     -0.001526
      5.13383      0.85515     10.72287        -0.004135     -0.004081     -0.001571
      8.13240      3.03149      5.17369        -0.000568      0.006695     -0.003748
      0.59027      4.61903     10.89909         0.000569     -0.007740     -0.004008
      3.77106      0.79377      5.17369        -0.000566     -0.006735     -0.003780
      4.95161      6.85675     10.89909        -0.001396      0.005252     -0.001796
      0.63090      3.88174      3.88237         0.009308     -0.005034     -0.001689
      8.09177      3.76879      9.60776        -0.009241      0.005116     -0.001280
      4.99224      7.59405      3.88237         0.009183      0.005500     -0.001542
      3.73043      0.05648      9.60776        -0.007958     -0.003335     -0.007156
      8.04581      3.79255      4.47702        -0.010572     -0.004073      0.003234
      0.67686      3.85797     10.20242         0.010394      0.004145      0.003540
      3.68447      0.03271      4.47702        -0.010312      0.004124      0.003766
      5.03820      7.61781     10.20242         0.010338     -0.003344      0.001864
      4.72373      3.82033      1.26521        -0.004105      0.008352     -0.006461
      3.99894      3.83020      6.99060        -0.000490     -0.000724     -0.000647
      0.36239      0.00493      1.26521         0.011023     -0.001293     -0.006973
      8.36028      7.64559      6.99060        -0.000752      0.000471     -0.001589
 -----------------------------------------------------------------------------------
    total drift:                               -0.004393      0.002269     -0.159591


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62129481 eV

  energy  without entropy=     -482.63853484  energy(sigma->0) =     -482.62704149

 d Force =-0.2256671E-03[-0.125E-02, 0.801E-03]  d Energy =-0.2243412E-03-0.133E-05
 d Force =-0.7430378E+00[-0.749E+00,-0.737E+00]  d Ewald  =-0.7430774E+00 0.396E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  16/ 66
  Displacement:        1/  2
  Total:              31/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.93: real time    0.93
     LOOP+:  cpu time   40.59: real time   40.69


----------------------------------------- Iteration   33(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.79: real time    4.80
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.88: real time    4.89

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.1658646E-03  (-0.9063828E-01)
 number of electron     312.0020672 magnetization 
 augmentation part       51.5852370 magnetization 

 Broyden mixing:
  rms(total) = 0.18701E-01    rms(broyden)= 0.18626E-01
  rms(prec ) = 0.20900E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.74456852
  -Hartree energ DENC   =    -10133.21332077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33487443
  PAW double counting   =     28144.94645743   -28906.07854487
  entropy T*S    EENTRO =         0.01720650
  eigenvalues    EBANDS =     -2544.27243215
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62112948 eV

  energy without entropy =     -482.63833598  energy(sigma->0) =     -482.62686498


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   33(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.44: real time    5.44
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.52: real time    5.53

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.2597028E-03  (-0.7575863E-03)
 number of electron     312.0020671 magnetization 
 augmentation part       51.5851955 magnetization 

 Broyden mixing:
  rms(total) = 0.10057E-01    rms(broyden)= 0.10050E-01
  rms(prec ) = 0.11392E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6377
  1.6377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.74456852
  -Hartree energ DENC   =    -10133.03974488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32316713
  PAW double counting   =     28142.22191279   -28903.36962135
  entropy T*S    EENTRO =         0.01725517
  eigenvalues    EBANDS =     -2544.41898800
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62138919 eV

  energy without entropy =     -482.63864436  energy(sigma->0) =     -482.62714091


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   33(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.66: real time    5.66
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.73: real time    5.74

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.1423698E-03  (-0.6586835E-04)
 number of electron     312.0020671 magnetization 
 augmentation part       51.5856210 magnetization 

 Broyden mixing:
  rms(total) = 0.30102E-02    rms(broyden)= 0.30071E-02
  rms(prec ) = 0.33825E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4830
  0.9996  1.9664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.74456852
  -Hartree energ DENC   =    -10132.94900965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31657894
  PAW double counting   =     28140.04073120   -28901.19074262
  entropy T*S    EENTRO =         0.01725646
  eigenvalues    EBANDS =     -2544.50069111
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62124682 eV

  energy without entropy =     -482.63850327  energy(sigma->0) =     -482.62699897


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   33(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.50: real time    5.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.58: real time    5.59

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.5957730E-05  (-0.1547557E-04)
 number of electron     312.0020671 magnetization 
 augmentation part       51.5855465 magnetization 

 Broyden mixing:
  rms(total) = 0.17810E-02    rms(broyden)= 0.17805E-02
  rms(prec ) = 0.20138E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4431
  2.1821  1.0737  1.0737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.74456852
  -Hartree energ DENC   =    -10132.96982330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31763538
  PAW double counting   =     28139.47111738   -28900.62170431
  entropy T*S    EENTRO =         0.01724398
  eigenvalues    EBANDS =     -2544.48035186
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62125278 eV

  energy without entropy =     -482.63849676  energy(sigma->0) =     -482.62700077


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   33(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.00: real time    6.01
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.08: real time    6.09

 eigenvalue-minimisations  :  5136
 total energy-change (2. order) : 0.1738770E-05  (-0.1990662E-05)
 number of electron     312.0020671 magnetization 
 augmentation part       51.5855781 magnetization 

 Broyden mixing:
  rms(total) = 0.65131E-03    rms(broyden)= 0.65088E-03
  rms(prec ) = 0.79346E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4138
  2.3252  1.2624  1.2624  0.8050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.74456852
  -Hartree energ DENC   =    -10132.97651137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31797086
  PAW double counting   =     28139.02696985   -28900.17627406
  entropy T*S    EENTRO =         0.01724057
  eigenvalues    EBANDS =     -2544.47527684
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62125104 eV

  energy without entropy =     -482.63849161  energy(sigma->0) =     -482.62699789


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   33(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    6.15: real time    6.16
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.20: real time    6.21

 eigenvalue-minimisations  :  5352
 total energy-change (2. order) : 0.3600985E-06  (-0.2724704E-06)
 number of electron     312.0020671 magnetization 
 augmentation part       51.5855781 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.74456852
  -Hartree energ DENC   =    -10132.97877083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31803448
  PAW double counting   =     28138.85518723   -28900.00546503
  entropy T*S    EENTRO =         0.01724041
  eigenvalues    EBANDS =     -2544.47210689
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62125068 eV

  energy without entropy =     -482.63849109  energy(sigma->0) =     -482.62699748


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8700
   2-  1s   -505.8693
   3-  1s   -505.8686
   4-  1s   -505.8688
   5-  1s   -506.0250
   6-  1s   -506.0266
   7-  1s   -506.0270
   8-  1s   -506.0272
   9-  1s   -506.0540
  10-  1s   -506.0321
  11-  1s   -506.0280
  12-  1s   -506.0316
  13-  1s   -506.1519
  14-  1s   -506.1468
  15-  1s   -506.1468
  16-  1s   -506.1469
  17-  1s   -505.9757
  18-  1s   -505.9759
  19-  1s   -505.9704
  20-  1s   -505.9717
  21-  1s   -505.9173
  22-  1s   -505.9194
  23-  1s   -505.9146
  24-  1s   -505.9116
  25-  1s   -267.2576
  26-  1s   -267.2572
  27-  1s   -267.2568
  28-  1s   -267.2571
  29-  1s   -267.3915
  30-  1s   -267.3741
  31-  1s   -267.3723
  32-  1s   -267.3739
  33-  1s   -267.2763
  34-  1s   -267.2775
  35-  1s   -267.2730
  36-  1s   -267.2721
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3137
  70-  1s   -378.3134
  71-  1s   -378.3147
  72-  1s   -378.3182
  73-  1s   -376.6136
  74-  1s   -376.6125
  75-  1s   -376.6140
  76-  1s   -376.6172
  77-  1s  -9518.5474  2s  -1151.9914  2p   -997.6417  3s   -123.5758  3p    -77.7732
     
  78-  1s  -9518.5439  2s  -1151.9879  2p   -997.6382  3s   -123.5722  3p    -77.7696
     
  79-  1s  -9518.5335  2s  -1151.9783  2p   -997.6284  3s   -123.5635  3p    -77.7609
     
  80-  1s  -9518.5422  2s  -1151.9863  2p   -997.6365  3s   -123.5708  3p    -77.7681
     

 E-fermi :  -0.6832     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0664      2.00000
      2     -22.0214      2.00000
      3     -21.9408      2.00000
      4     -21.9297      2.00000
      5     -21.8677      2.00000
      6     -21.8642      2.00000
      7     -21.8342      2.00000
      8     -21.8226      2.00000
      9     -21.8079      2.00000
     10     -21.7896      2.00000
     11     -21.7835      2.00000
     12     -21.7667      2.00000
     13     -20.0423      2.00000
     14     -20.0353      2.00000
     15     -20.0316      2.00000
     16     -20.0311      2.00000
     17     -19.8453      2.00000
     18     -19.7946      2.00000
     19     -19.6576      2.00000
     20     -19.6529      2.00000
     21     -19.5990      2.00000
     22     -19.5806      2.00000
     23     -19.5558      2.00000
     24     -19.5421      2.00000
     25     -19.5177      2.00000
     26     -19.4679      2.00000
     27     -19.4670      2.00000
     28     -19.4647      2.00000
     29     -14.4701      2.00000
     30     -14.4685      2.00000
     31     -14.4618      2.00000
     32     -14.4609      2.00000
     33      -9.9372      2.00000
     34      -9.8830      2.00000
     35      -9.8640      2.00000
     36      -9.8057      2.00000
     37      -9.7413      2.00000
     38      -9.6707      2.00000
     39      -9.5969      2.00000
     40      -9.5916      2.00000
     41      -9.2700      2.00000
     42      -9.1531      2.00000
     43      -9.1312      2.00000
     44      -9.0391      2.00000
     45      -8.5989      2.00000
     46      -8.5972      2.00000
     47      -8.5917      2.00000
     48      -8.5712      2.00000
     49      -8.5228      2.00000
     50      -8.5216      2.00000
     51      -8.2623      2.00000
     52      -8.2448      2.00000
     53      -8.2325      2.00000
     54      -8.2249      2.00000
     55      -7.8153      2.00000
     56      -7.6445      2.00000
     57      -7.6274      2.00000
     58      -7.6082      2.00000
     59      -7.5385      2.00000
     60      -7.4424      2.00000
     61      -7.4291      2.00000
     62      -7.4196      2.00000
     63      -7.3516      2.00000
     64      -7.3356      2.00000
     65      -7.1528      2.00000
     66      -7.1369      2.00000
     67      -7.1294      2.00000
     68      -7.0488      2.00000
     69      -6.8074      2.00000
     70      -6.7705      2.00000
     71      -6.7403      2.00000
     72      -6.7284      2.00000
     73      -6.6543      2.00000
     74      -6.5488      2.00000
     75      -6.4859      2.00000
     76      -6.3972      2.00000
     77      -6.2656      2.00000
     78      -6.2065      2.00000
     79      -6.1105      2.00000
     80      -6.0826      2.00000
     81      -6.0530      2.00000
     82      -5.9073      2.00000
     83      -5.7571      2.00000
     84      -5.7158      2.00000
     85      -5.6809      2.00000
     86      -5.5972      2.00000
     87      -5.5740      2.00000
     88      -5.5530      2.00000
     89      -5.4940      2.00000
     90      -5.4474      2.00000
     91      -5.4169      2.00000
     92      -5.4020      2.00000
     93      -5.3011      2.00000
     94      -5.2338      2.00000
     95      -5.1427      2.00000
     96      -5.0657      2.00000
     97      -4.9865      2.00000
     98      -4.9591      2.00000
     99      -4.8243      2.00000
    100      -4.7692      2.00000
    101      -4.7544      2.00000
    102      -4.6324      2.00000
    103      -4.5846      2.00000
    104      -4.5682      2.00000
    105      -4.5172      2.00000
    106      -4.4811      2.00000
    107      -4.4380      2.00000
    108      -4.4180      2.00000
    109      -4.2593      2.00000
    110      -4.2418      2.00000
    111      -4.2028      2.00000
    112      -4.1347      2.00000
    113      -4.0984      2.00000
    114      -3.8951      2.00000
    115      -3.7716      2.00000
    116      -3.7654      2.00000
    117      -3.7459      2.00000
    118      -3.3499      2.00000
    119      -2.9819      2.00000
    120      -2.8445      2.00000
    121      -2.8106      2.00000
    122      -2.7223      2.00000
    123      -2.6721      2.00000
    124      -2.6623      2.00000
    125      -2.5917      2.00000
    126      -2.5056      2.00000
    127      -2.4773      2.00000
    128      -2.4448      2.00000
    129      -2.3610      2.00000
    130      -2.3127      2.00000
    131      -2.2931      2.00000
    132      -2.2892      2.00000
    133      -2.2023      2.00000
    134      -2.1677      2.00000
    135      -2.1077      2.00000
    136      -2.0875      2.00000
    137      -2.0759      2.00000
    138      -2.0554      2.00000
    139      -1.8708      2.00000
    140      -1.8643      2.00000
    141      -1.8261      2.00000
    142      -1.6532      2.00000
    143      -1.6414      2.00000
    144      -1.6299      2.00000
    145      -1.3515      2.00000
    146      -1.3057      2.00000
    147      -1.3056      2.00000
    148      -1.2428      2.00000
    149      -1.2411      2.00000
    150      -1.2141      2.00000
    151      -1.1643      2.00000
    152      -1.0576      2.00000
    153      -1.0272      2.00001
    154      -0.8153      2.06841
    155      -0.7468      1.87108
    156      -0.6972      1.23330
    157       3.5888      0.00000
    158       3.6293      0.00000
    159       3.6910      0.00000
    160       3.7613      0.00000
    161       3.7822      0.00000
    162       3.8885      0.00000
    163       4.0209      0.00000
    164       4.0701      0.00000
    165       4.1130      0.00000
    166       4.1260      0.00000
    167       4.2113      0.00000
    168       4.3913      0.00000
    169       4.6206      0.00000
    170       5.1050      0.00000
    171       5.7019      0.00000
    172       5.8615      0.00000
    173       6.0740      0.00000
    174       6.1405      0.00000
    175       6.3194      0.00000
    176       6.3992      0.00000
    177       6.5799      0.00000
    178       6.5981      0.00000
    179       6.7152      0.00000
    180       6.7673      0.00000
    181       6.8691      0.00000
    182       7.1128      0.00000
    183       7.1320      0.00000
    184       7.4108      0.00000
    185       7.4690      0.00000
    186       7.6092      0.00000
    187       7.7291      0.00000
    188       7.7430      0.00000
    189       7.8677      0.00000
    190       7.9213      0.00000
    191       8.0123      0.00000
    192       8.2308      0.00000
    193       8.2320      0.00000
    194       8.2649      0.00000
    195       8.3175      0.00000
    196       8.4374      0.00000
    197       8.5583      0.00000
    198       8.7081      0.00000
    199       8.7358      0.00000
    200       8.7644      0.00000
    201       8.9240      0.00000
    202       9.0853      0.00000
    203       9.2578      0.00000
    204       9.2760      0.00000
    205       9.2803      0.00000
    206       9.3787      0.00000
    207       9.4435      0.00000
    208       9.5966      0.00000
    209       9.7454      0.00000
    210       9.7485      0.00000
    211       9.7599      0.00000
    212       9.9029      0.00000
    213       9.9968      0.00000
    214      10.1729      0.00000
    215      10.1801      0.00000
    216      10.1926      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0402      2.00000
      2     -22.0006      2.00000
      3     -21.9789      2.00000
      4     -21.9536      2.00000
      5     -21.8543      2.00000
      6     -21.8521      2.00000
      7     -21.8346      2.00000
      8     -21.8276      2.00000
      9     -21.8066      2.00000
     10     -21.7992      2.00000
     11     -21.7813      2.00000
     12     -21.7710      2.00000
     13     -20.0396      2.00000
     14     -20.0353      2.00000
     15     -20.0331      2.00000
     16     -20.0316      2.00000
     17     -19.8032      2.00000
     18     -19.7596      2.00000
     19     -19.7121      2.00000
     20     -19.6899      2.00000
     21     -19.5779      2.00000
     22     -19.5603      2.00000
     23     -19.5496      2.00000
     24     -19.5414      2.00000
     25     -19.5147      2.00000
     26     -19.4885      2.00000
     27     -19.4732      2.00000
     28     -19.4711      2.00000
     29     -14.4684      2.00000
     30     -14.4665      2.00000
     31     -14.4634      2.00000
     32     -14.4624      2.00000
     33      -9.9211      2.00000
     34      -9.8910      2.00000
     35      -9.8387      2.00000
     36      -9.8100      2.00000
     37      -9.7190      2.00000
     38      -9.6564      2.00000
     39      -9.6425      2.00000
     40      -9.6178      2.00000
     41      -9.2392      2.00000
     42      -9.1823      2.00000
     43      -9.0581      2.00000
     44      -9.0250      2.00000
     45      -8.6125      2.00000
     46      -8.6033      2.00000
     47      -8.5887      2.00000
     48      -8.5783      2.00000
     49      -8.4777      2.00000
     50      -8.4171      2.00000
     51      -8.2998      2.00000
     52      -8.2605      2.00000
     53      -8.2438      2.00000
     54      -8.1901      2.00000
     55      -8.1112      2.00000
     56      -7.9638      2.00000
     57      -7.5910      2.00000
     58      -7.5270      2.00000
     59      -7.4514      2.00000
     60      -7.4182      2.00000
     61      -7.4178      2.00000
     62      -7.3909      2.00000
     63      -7.3867      2.00000
     64      -7.3542      2.00000
     65      -7.1428      2.00000
     66      -7.1298      2.00000
     67      -7.0801      2.00000
     68      -7.0573      2.00000
     69      -6.7846      2.00000
     70      -6.7304      2.00000
     71      -6.6855      2.00000
     72      -6.6365      2.00000
     73      -6.5890      2.00000
     74      -6.5626      2.00000
     75      -6.4216      2.00000
     76      -6.3954      2.00000
     77      -6.3059      2.00000
     78      -6.2465      2.00000
     79      -6.2126      2.00000
     80      -6.1387      2.00000
     81      -5.9821      2.00000
     82      -5.8479      2.00000
     83      -5.8415      2.00000
     84      -5.7265      2.00000
     85      -5.6902      2.00000
     86      -5.6145      2.00000
     87      -5.5816      2.00000
     88      -5.5555      2.00000
     89      -5.5072      2.00000
     90      -5.4906      2.00000
     91      -5.4280      2.00000
     92      -5.4170      2.00000
     93      -5.1941      2.00000
     94      -5.1609      2.00000
     95      -5.1479      2.00000
     96      -5.0744      2.00000
     97      -4.8645      2.00000
     98      -4.8110      2.00000
     99      -4.7853      2.00000
    100      -4.6895      2.00000
    101      -4.6786      2.00000
    102      -4.6265      2.00000
    103      -4.6224      2.00000
    104      -4.5675      2.00000
    105      -4.5642      2.00000
    106      -4.5107      2.00000
    107      -4.4942      2.00000
    108      -4.4365      2.00000
    109      -4.2493      2.00000
    110      -4.2278      2.00000
    111      -4.1588      2.00000
    112      -4.1430      2.00000
    113      -4.1027      2.00000
    114      -4.0432      2.00000
    115      -4.0229      2.00000
    116      -3.9775      2.00000
    117      -3.6303      2.00000
    118      -3.2890      2.00000
    119      -3.2720      2.00000
    120      -3.1069      2.00000
    121      -2.6447      2.00000
    122      -2.6419      2.00000
    123      -2.5921      2.00000
    124      -2.5394      2.00000
    125      -2.4778      2.00000
    126      -2.4314      2.00000
    127      -2.4015      2.00000
    128      -2.3958      2.00000
    129      -2.3097      2.00000
    130      -2.2711      2.00000
    131      -2.2409      2.00000
    132      -2.2003      2.00000
    133      -2.1934      2.00000
    134      -2.1639      2.00000
    135      -2.1441      2.00000
    136      -2.1204      2.00000
    137      -2.0765      2.00000
    138      -2.0132      2.00000
    139      -1.9752      2.00000
    140      -1.8604      2.00000
    141      -1.8549      2.00000
    142      -1.7261      2.00000
    143      -1.6655      2.00000
    144      -1.6593      2.00000
    145      -1.3635      2.00000
    146      -1.2940      2.00000
    147      -1.2854      2.00000
    148      -1.2704      2.00000
    149      -1.1886      2.00000
    150      -1.1797      2.00000
    151      -1.0916      2.00000
    152      -1.0394      2.00001
    153      -0.9922      2.00011
    154      -0.9055      2.00729
    155      -0.8500      2.03993
    156      -0.8216      2.06473
    157       3.6003      0.00000
    158       3.6724      0.00000
    159       3.7458      0.00000
    160       3.8121      0.00000
    161       3.8477      0.00000
    162       3.8702      0.00000
    163       3.9484      0.00000
    164       3.9834      0.00000
    165       4.0920      0.00000
    166       4.1527      0.00000
    167       4.2196      0.00000
    168       4.3334      0.00000
    169       4.8243      0.00000
    170       5.2868      0.00000
    171       5.2962      0.00000
    172       5.6500      0.00000
    173       6.0306      0.00000
    174       6.0921      0.00000
    175       6.2617      0.00000
    176       6.3026      0.00000
    177       6.5867      0.00000
    178       6.6060      0.00000
    179       6.7469      0.00000
    180       6.8541      0.00000
    181       6.9328      0.00000
    182       7.0517      0.00000
    183       7.1396      0.00000
    184       7.2965      0.00000
    185       7.4427      0.00000
    186       7.5843      0.00000
    187       7.6258      0.00000
    188       7.8721      0.00000
    189       7.9652      0.00000
    190       7.9946      0.00000
    191       8.1627      0.00000
    192       8.1975      0.00000
    193       8.3442      0.00000
    194       8.4218      0.00000
    195       8.4653      0.00000
    196       8.5284      0.00000
    197       8.6283      0.00000
    198       8.7016      0.00000
    199       8.7918      0.00000
    200       8.9018      0.00000
    201       9.0011      0.00000
    202       9.1240      0.00000
    203       9.1613      0.00000
    204       9.2230      0.00000
    205       9.2470      0.00000
    206       9.2989      0.00000
    207       9.3234      0.00000
    208       9.5374      0.00000
    209       9.6532      0.00000
    210       9.7190      0.00000
    211       9.9633      0.00000
    212      10.0211      0.00000
    213      10.0677      0.00000
    214      10.1001      0.00000
    215      10.1433      0.00000
    216      10.1594      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0355      2.00000
      2     -22.0066      2.00000
      3     -21.9319      2.00000
      4     -21.9200      2.00000
      5     -21.8999      2.00000
      6     -21.8914      2.00000
      7     -21.8293      2.00000
      8     -21.8229      2.00000
      9     -21.8061      2.00000
     10     -21.7988      2.00000
     11     -21.7885      2.00000
     12     -21.7734      2.00000
     13     -20.0374      2.00000
     14     -20.0340      2.00000
     15     -20.0318      2.00000
     16     -20.0312      2.00000
     17     -19.8126      2.00000
     18     -19.7777      2.00000
     19     -19.6543      2.00000
     20     -19.6451      2.00000
     21     -19.6371      2.00000
     22     -19.6325      2.00000
     23     -19.5344      2.00000
     24     -19.5301      2.00000
     25     -19.4982      2.00000
     26     -19.4778      2.00000
     27     -19.4728      2.00000
     28     -19.4706      2.00000
     29     -14.4683      2.00000
     30     -14.4666      2.00000
     31     -14.4631      2.00000
     32     -14.4626      2.00000
     33      -9.8454      2.00000
     34      -9.7944      2.00000
     35      -9.7735      2.00000
     36      -9.7073      2.00000
     37      -9.6739      2.00000
     38      -9.6379      2.00000
     39      -9.5732      2.00000
     40      -9.5268      2.00000
     41      -9.4219      2.00000
     42      -9.2920      2.00000
     43      -9.2447      2.00000
     44      -9.2049      2.00000
     45      -8.7078      2.00000
     46      -8.6971      2.00000
     47      -8.5787      2.00000
     48      -8.5749      2.00000
     49      -8.4445      2.00000
     50      -8.4299      2.00000
     51      -8.2656      2.00000
     52      -8.2582      2.00000
     53      -8.2118      2.00000
     54      -8.1834      2.00000
     55      -8.0542      2.00000
     56      -7.9377      2.00000
     57      -7.5535      2.00000
     58      -7.5176      2.00000
     59      -7.4883      2.00000
     60      -7.4619      2.00000
     61      -7.4224      2.00000
     62      -7.3791      2.00000
     63      -7.3584      2.00000
     64      -7.3419      2.00000
     65      -7.1015      2.00000
     66      -7.0997      2.00000
     67      -7.0732      2.00000
     68      -7.0373      2.00000
     69      -6.7314      2.00000
     70      -6.6753      2.00000
     71      -6.6718      2.00000
     72      -6.6215      2.00000
     73      -6.5972      2.00000
     74      -6.5838      2.00000
     75      -6.4889      2.00000
     76      -6.4865      2.00000
     77      -6.3046      2.00000
     78      -6.3008      2.00000
     79      -6.2253      2.00000
     80      -6.2178      2.00000
     81      -6.0012      2.00000
     82      -5.9202      2.00000
     83      -5.7777      2.00000
     84      -5.7511      2.00000
     85      -5.6531      2.00000
     86      -5.5903      2.00000
     87      -5.5784      2.00000
     88      -5.5450      2.00000
     89      -5.5092      2.00000
     90      -5.4607      2.00000
     91      -5.4111      2.00000
     92      -5.3724      2.00000
     93      -5.2122      2.00000
     94      -5.1964      2.00000
     95      -5.0991      2.00000
     96      -5.0970      2.00000
     97      -4.8523      2.00000
     98      -4.8299      2.00000
     99      -4.7705      2.00000
    100      -4.7224      2.00000
    101      -4.6753      2.00000
    102      -4.6620      2.00000
    103      -4.6127      2.00000
    104      -4.5600      2.00000
    105      -4.5469      2.00000
    106      -4.5114      2.00000
    107      -4.4846      2.00000
    108      -4.4481      2.00000
    109      -4.2606      2.00000
    110      -4.2394      2.00000
    111      -4.2061      2.00000
    112      -4.2009      2.00000
    113      -4.1594      2.00000
    114      -4.0595      2.00000
    115      -4.0568      2.00000
    116      -4.0012      2.00000
    117      -3.4912      2.00000
    118      -3.2126      2.00000
    119      -3.0643      2.00000
    120      -2.9924      2.00000
    121      -2.6187      2.00000
    122      -2.6130      2.00000
    123      -2.5434      2.00000
    124      -2.5340      2.00000
    125      -2.4468      2.00000
    126      -2.4236      2.00000
    127      -2.4087      2.00000
    128      -2.3031      2.00000
    129      -2.3022      2.00000
    130      -2.2632      2.00000
    131      -2.2495      2.00000
    132      -2.1937      2.00000
    133      -2.1840      2.00000
    134      -2.1639      2.00000
    135      -2.1169      2.00000
    136      -2.1048      2.00000
    137      -2.0175      2.00000
    138      -2.0163      2.00000
    139      -1.9461      2.00000
    140      -1.9210      2.00000
    141      -1.8351      2.00000
    142      -1.8175      2.00000
    143      -1.7750      2.00000
    144      -1.7216      2.00000
    145      -1.4767      2.00000
    146      -1.4473      2.00000
    147      -1.2744      2.00000
    148      -1.2664      2.00000
    149      -1.1785      2.00000
    150      -1.1448      2.00000
    151      -1.0646      2.00000
    152      -1.0279      2.00001
    153      -1.0069      2.00005
    154      -0.8848      2.01519
    155      -0.8635      2.02867
    156      -0.8232      2.06360
    157       3.5448      0.00000
    158       3.5702      0.00000
    159       3.7195      0.00000
    160       3.7603      0.00000
    161       3.8018      0.00000
    162       3.8592      0.00000
    163       3.9208      0.00000
    164       3.9587      0.00000
    165       4.1964      0.00000
    166       4.2054      0.00000
    167       4.2890      0.00000
    168       4.3669      0.00000
    169       4.9114      0.00000
    170       5.3499      0.00000
    171       5.5839      0.00000
    172       5.7678      0.00000
    173       6.0307      0.00000
    174       6.1458      0.00000
    175       6.1571      0.00000
    176       6.3180      0.00000
    177       6.3352      0.00000
    178       6.4131      0.00000
    179       6.5743      0.00000
    180       6.7097      0.00000
    181       6.9480      0.00000
    182       6.9757      0.00000
    183       7.1221      0.00000
    184       7.1957      0.00000
    185       7.6630      0.00000
    186       7.6811      0.00000
    187       7.8116      0.00000
    188       7.9215      0.00000
    189       7.9339      0.00000
    190       8.0565      0.00000
    191       8.0908      0.00000
    192       8.1271      0.00000
    193       8.2230      0.00000
    194       8.2394      0.00000
    195       8.3932      0.00000
    196       8.5067      0.00000
    197       8.5412      0.00000
    198       8.6668      0.00000
    199       8.8127      0.00000
    200       8.8984      0.00000
    201       8.9008      0.00000
    202       9.0819      0.00000
    203       9.1819      0.00000
    204       9.2048      0.00000
    205       9.2525      0.00000
    206       9.4718      0.00000
    207       9.5538      0.00000
    208       9.6828      0.00000
    209       9.7497      0.00000
    210       9.8048      0.00000
    211       9.8847      0.00000
    212       9.9243      0.00000
    213       9.9912      0.00000
    214      10.0887      0.00000
    215      10.1250      0.00000
    216      10.2167      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0133      2.00000
      2     -21.9899      2.00000
      3     -21.9615      2.00000
      4     -21.9452      2.00000
      5     -21.8777      2.00000
      6     -21.8720      2.00000
      7     -21.8424      2.00000
      8     -21.8349      2.00000
      9     -21.8115      2.00000
     10     -21.8009      2.00000
     11     -21.7846      2.00000
     12     -21.7754      2.00000
     13     -20.0365      2.00000
     14     -20.0340      2.00000
     15     -20.0321      2.00000
     16     -20.0311      2.00000
     17     -19.7777      2.00000
     18     -19.7487      2.00000
     19     -19.6992      2.00000
     20     -19.6817      2.00000
     21     -19.6024      2.00000
     22     -19.6008      2.00000
     23     -19.5473      2.00000
     24     -19.5440      2.00000
     25     -19.5059      2.00000
     26     -19.5003      2.00000
     27     -19.4688      2.00000
     28     -19.4631      2.00000
     29     -14.4675      2.00000
     30     -14.4655      2.00000
     31     -14.4638      2.00000
     32     -14.4631      2.00000
     33      -9.8358      2.00000
     34      -9.8050      2.00000
     35      -9.7553      2.00000
     36      -9.7168      2.00000
     37      -9.6377      2.00000
     38      -9.6263      2.00000
     39      -9.5846      2.00000
     40      -9.5594      2.00000
     41      -9.3845      2.00000
     42      -9.2985      2.00000
     43      -9.2659      2.00000
     44      -9.2213      2.00000
     45      -8.7197      2.00000
     46      -8.7053      2.00000
     47      -8.5861      2.00000
     48      -8.5753      2.00000
     49      -8.4119      2.00000
     50      -8.3609      2.00000
     51      -8.3020      2.00000
     52      -8.2776      2.00000
     53      -8.2106      2.00000
     54      -8.1340      2.00000
     55      -8.1142      2.00000
     56      -7.9866      2.00000
     57      -7.5382      2.00000
     58      -7.5188      2.00000
     59      -7.4925      2.00000
     60      -7.4692      2.00000
     61      -7.3978      2.00000
     62      -7.3761      2.00000
     63      -7.3631      2.00000
     64      -7.3443      2.00000
     65      -7.0972      2.00000
     66      -7.0903      2.00000
     67      -7.0770      2.00000
     68      -7.0470      2.00000
     69      -6.7529      2.00000
     70      -6.6889      2.00000
     71      -6.6815      2.00000
     72      -6.6442      2.00000
     73      -6.5737      2.00000
     74      -6.5536      2.00000
     75      -6.4763      2.00000
     76      -6.4292      2.00000
     77      -6.3225      2.00000
     78      -6.3086      2.00000
     79      -6.2447      2.00000
     80      -6.2023      2.00000
     81      -5.9874      2.00000
     82      -5.9260      2.00000
     83      -5.8112      2.00000
     84      -5.7779      2.00000
     85      -5.6407      2.00000
     86      -5.6077      2.00000
     87      -5.5714      2.00000
     88      -5.5365      2.00000
     89      -5.5031      2.00000
     90      -5.4841      2.00000
     91      -5.4169      2.00000
     92      -5.3652      2.00000
     93      -5.2232      2.00000
     94      -5.1634      2.00000
     95      -5.1184      2.00000
     96      -5.1048      2.00000
     97      -4.8884      2.00000
     98      -4.8296      2.00000
     99      -4.7748      2.00000
    100      -4.7385      2.00000
    101      -4.6959      2.00000
    102      -4.6680      2.00000
    103      -4.6254      2.00000
    104      -4.6120      2.00000
    105      -4.5823      2.00000
    106      -4.5124      2.00000
    107      -4.4623      2.00000
    108      -4.4251      2.00000
    109      -4.2645      2.00000
    110      -4.2466      2.00000
    111      -4.2393      2.00000
    112      -4.2156      2.00000
    113      -4.1155      2.00000
    114      -4.0394      2.00000
    115      -4.0103      2.00000
    116      -3.8800      2.00000
    117      -3.3347      2.00000
    118      -3.1312      2.00000
    119      -2.9349      2.00000
    120      -2.8806      2.00000
    121      -2.8048      2.00000
    122      -2.7652      2.00000
    123      -2.6235      2.00000
    124      -2.5363      2.00000
    125      -2.4786      2.00000
    126      -2.4232      2.00000
    127      -2.3659      2.00000
    128      -2.3335      2.00000
    129      -2.2974      2.00000
    130      -2.2732      2.00000
    131      -2.2437      2.00000
    132      -2.2124      2.00000
    133      -2.1744      2.00000
    134      -2.1121      2.00000
    135      -2.0784      2.00000
    136      -2.0484      2.00000
    137      -2.0128      2.00000
    138      -1.9915      2.00000
    139      -1.9612      2.00000
    140      -1.9282      2.00000
    141      -1.8610      2.00000
    142      -1.8002      2.00000
    143      -1.7545      2.00000
    144      -1.7383      2.00000
    145      -1.4828      2.00000
    146      -1.4478      2.00000
    147      -1.3470      2.00000
    148      -1.2869      2.00000
    149      -1.2333      2.00000
    150      -1.1690      2.00000
    151      -1.1343      2.00000
    152      -1.1051      2.00000
    153      -0.9547      2.00084
    154      -0.8929      2.01156
    155      -0.8300      2.05817
    156      -0.7744      2.02658
    157       3.5928      0.00000
    158       3.6372      0.00000
    159       3.7014      0.00000
    160       3.7599      0.00000
    161       3.8237      0.00000
    162       3.8733      0.00000
    163       3.9046      0.00000
    164       3.9476      0.00000
    165       4.1293      0.00000
    166       4.2143      0.00000
    167       4.2628      0.00000
    168       4.3305      0.00000
    169       5.0686      0.00000
    170       5.4367      0.00000
    171       5.5033      0.00000
    172       5.7116      0.00000
    173       5.8485      0.00000
    174       5.9913      0.00000
    175       6.0467      0.00000
    176       6.1675      0.00000
    177       6.3449      0.00000
    178       6.3986      0.00000
    179       6.4615      0.00000
    180       6.6044      0.00000
    181       7.0543      0.00000
    182       7.1060      0.00000
    183       7.2689      0.00000
    184       7.3403      0.00000
    185       7.6650      0.00000
    186       7.7637      0.00000
    187       7.8532      0.00000
    188       7.9505      0.00000
    189       8.0366      0.00000
    190       8.0691      0.00000
    191       8.1404      0.00000
    192       8.2214      0.00000
    193       8.3415      0.00000
    194       8.3692      0.00000
    195       8.4286      0.00000
    196       8.4782      0.00000
    197       8.6142      0.00000
    198       8.6640      0.00000
    199       8.8269      0.00000
    200       8.9427      0.00000
    201       9.0518      0.00000
    202       9.1141      0.00000
    203       9.1675      0.00000
    204       9.2743      0.00000
    205       9.3042      0.00000
    206       9.4094      0.00000
    207       9.5104      0.00000
    208       9.5721      0.00000
    209       9.6617      0.00000
    210       9.7472      0.00000
    211       9.8153      0.00000
    212       9.8994      0.00000
    213       9.9875      0.00000
    214      10.0336      0.00000
    215      10.1089      0.00000
    216      10.1521      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0402      2.00000
      2     -22.0006      2.00000
      3     -21.9789      2.00000
      4     -21.9536      2.00000
      5     -21.8552      2.00000
      6     -21.8511      2.00000
      7     -21.8334      2.00000
      8     -21.8290      2.00000
      9     -21.8066      2.00000
     10     -21.7990      2.00000
     11     -21.7813      2.00000
     12     -21.7711      2.00000
     13     -20.0397      2.00000
     14     -20.0351      2.00000
     15     -20.0332      2.00000
     16     -20.0316      2.00000
     17     -19.8032      2.00000
     18     -19.7596      2.00000
     19     -19.7121      2.00000
     20     -19.6900      2.00000
     21     -19.5779      2.00000
     22     -19.5602      2.00000
     23     -19.5496      2.00000
     24     -19.5413      2.00000
     25     -19.5148      2.00000
     26     -19.4886      2.00000
     27     -19.4732      2.00000
     28     -19.4711      2.00000
     29     -14.4684      2.00000
     30     -14.4665      2.00000
     31     -14.4634      2.00000
     32     -14.4625      2.00000
     33      -9.9210      2.00000
     34      -9.8911      2.00000
     35      -9.8386      2.00000
     36      -9.8101      2.00000
     37      -9.7190      2.00000
     38      -9.6564      2.00000
     39      -9.6425      2.00000
     40      -9.6177      2.00000
     41      -9.2394      2.00000
     42      -9.1818      2.00000
     43      -9.0586      2.00000
     44      -9.0248      2.00000
     45      -8.6126      2.00000
     46      -8.6032      2.00000
     47      -8.5884      2.00000
     48      -8.5784      2.00000
     49      -8.4771      2.00000
     50      -8.4183      2.00000
     51      -8.3006      2.00000
     52      -8.2593      2.00000
     53      -8.2435      2.00000
     54      -8.1901      2.00000
     55      -8.1114      2.00000
     56      -7.9641      2.00000
     57      -7.5910      2.00000
     58      -7.5266      2.00000
     59      -7.4517      2.00000
     60      -7.4182      2.00000
     61      -7.4177      2.00000
     62      -7.3911      2.00000
     63      -7.3864      2.00000
     64      -7.3542      2.00000
     65      -7.1430      2.00000
     66      -7.1296      2.00000
     67      -7.0799      2.00000
     68      -7.0574      2.00000
     69      -6.7843      2.00000
     70      -6.7315      2.00000
     71      -6.6842      2.00000
     72      -6.6376      2.00000
     73      -6.5886      2.00000
     74      -6.5627      2.00000
     75      -6.4218      2.00000
     76      -6.3952      2.00000
     77      -6.3057      2.00000
     78      -6.2466      2.00000
     79      -6.2128      2.00000
     80      -6.1384      2.00000
     81      -5.9823      2.00000
     82      -5.8479      2.00000
     83      -5.8420      2.00000
     84      -5.7256      2.00000
     85      -5.6898      2.00000
     86      -5.6155      2.00000
     87      -5.5818      2.00000
     88      -5.5554      2.00000
     89      -5.5069      2.00000
     90      -5.4905      2.00000
     91      -5.4284      2.00000
     92      -5.4167      2.00000
     93      -5.1945      2.00000
     94      -5.1607      2.00000
     95      -5.1479      2.00000
     96      -5.0742      2.00000
     97      -4.8648      2.00000
     98      -4.8107      2.00000
     99      -4.7852      2.00000
    100      -4.6895      2.00000
    101      -4.6784      2.00000
    102      -4.6259      2.00000
    103      -4.6232      2.00000
    104      -4.5679      2.00000
    105      -4.5643      2.00000
    106      -4.5103      2.00000
    107      -4.4940      2.00000
    108      -4.4367      2.00000
    109      -4.2498      2.00000
    110      -4.2273      2.00000
    111      -4.1587      2.00000
    112      -4.1427      2.00000
    113      -4.1028      2.00000
    114      -4.0442      2.00000
    115      -4.0223      2.00000
    116      -3.9775      2.00000
    117      -3.6306      2.00000
    118      -3.2885      2.00000
    119      -3.2715      2.00000
    120      -3.1076      2.00000
    121      -2.6447      2.00000
    122      -2.6420      2.00000
    123      -2.5918      2.00000
    124      -2.5393      2.00000
    125      -2.4786      2.00000
    126      -2.4322      2.00000
    127      -2.4001      2.00000
    128      -2.3962      2.00000
    129      -2.3098      2.00000
    130      -2.2706      2.00000
    131      -2.2411      2.00000
    132      -2.2002      2.00000
    133      -2.1933      2.00000
    134      -2.1638      2.00000
    135      -2.1445      2.00000
    136      -2.1196      2.00000
    137      -2.0767      2.00000
    138      -2.0137      2.00000
    139      -1.9750      2.00000
    140      -1.8605      2.00000
    141      -1.8550      2.00000
    142      -1.7261      2.00000
    143      -1.6654      2.00000
    144      -1.6592      2.00000
    145      -1.3641      2.00000
    146      -1.2938      2.00000
    147      -1.2854      2.00000
    148      -1.2705      2.00000
    149      -1.1876      2.00000
    150      -1.1800      2.00000
    151      -1.0922      2.00000
    152      -1.0394      2.00001
    153      -0.9921      2.00011
    154      -0.9054      2.00733
    155      -0.8500      2.03998
    156      -0.8217      2.06465
    157       3.6006      0.00000
    158       3.6724      0.00000
    159       3.7440      0.00000
    160       3.8139      0.00000
    161       3.8474      0.00000
    162       3.8701      0.00000
    163       3.9482      0.00000
    164       3.9837      0.00000
    165       4.0919      0.00000
    166       4.1525      0.00000
    167       4.2197      0.00000
    168       4.3334      0.00000
    169       4.8243      0.00000
    170       5.2870      0.00000
    171       5.2958      0.00000
    172       5.6498      0.00000
    173       6.0301      0.00000
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    175       6.2627      0.00000
    176       6.3035      0.00000
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    178       6.6044      0.00000
    179       6.7465      0.00000
    180       6.8542      0.00000
    181       6.9332      0.00000
    182       7.0522      0.00000
    183       7.1398      0.00000
    184       7.2959      0.00000
    185       7.4430      0.00000
    186       7.5840      0.00000
    187       7.6255      0.00000
    188       7.8731      0.00000
    189       7.9650      0.00000
    190       7.9949      0.00000
    191       8.1631      0.00000
    192       8.1967      0.00000
    193       8.3443      0.00000
    194       8.4216      0.00000
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    197       8.6290      0.00000
    198       8.7005      0.00000
    199       8.7917      0.00000
    200       8.9017      0.00000
    201       9.0013      0.00000
    202       9.1248      0.00000
    203       9.1610      0.00000
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    205       9.2473      0.00000
    206       9.2975      0.00000
    207       9.3235      0.00000
    208       9.5388      0.00000
    209       9.6533      0.00000
    210       9.7177      0.00000
    211       9.9642      0.00000
    212      10.0208      0.00000
    213      10.0666      0.00000
    214      10.1002      0.00000
    215      10.1430      0.00000
    216      10.1587      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0143      2.00000
      2     -21.9884      2.00000
      3     -21.9633      2.00000
      4     -21.9429      2.00000
      5     -21.8775      2.00000
      6     -21.8753      2.00000
      7     -21.8403      2.00000
      8     -21.8348      2.00000
      9     -21.8118      2.00000
     10     -21.8008      2.00000
     11     -21.7852      2.00000
     12     -21.7750      2.00000
     13     -20.0365      2.00000
     14     -20.0336      2.00000
     15     -20.0324      2.00000
     16     -20.0311      2.00000
     17     -19.7775      2.00000
     18     -19.7489      2.00000
     19     -19.6989      2.00000
     20     -19.6820      2.00000
     21     -19.6022      2.00000
     22     -19.6009      2.00000
     23     -19.5472      2.00000
     24     -19.5442      2.00000
     25     -19.5054      2.00000
     26     -19.5007      2.00000
     27     -19.4681      2.00000
     28     -19.4637      2.00000
     29     -14.4675      2.00000
     30     -14.4655      2.00000
     31     -14.4638      2.00000
     32     -14.4631      2.00000
     33      -9.8357      2.00000
     34      -9.8051      2.00000
     35      -9.7551      2.00000
     36      -9.7166      2.00000
     37      -9.6378      2.00000
     38      -9.6266      2.00000
     39      -9.5851      2.00000
     40      -9.5590      2.00000
     41      -9.3845      2.00000
     42      -9.2984      2.00000
     43      -9.2658      2.00000
     44      -9.2213      2.00000
     45      -8.7168      2.00000
     46      -8.7084      2.00000
     47      -8.5837      2.00000
     48      -8.5776      2.00000
     49      -8.4113      2.00000
     50      -8.3601      2.00000
     51      -8.3031      2.00000
     52      -8.2791      2.00000
     53      -8.2112      2.00000
     54      -8.1341      2.00000
     55      -8.1136      2.00000
     56      -7.9856      2.00000
     57      -7.5381      2.00000
     58      -7.5187      2.00000
     59      -7.4920      2.00000
     60      -7.4696      2.00000
     61      -7.3991      2.00000
     62      -7.3751      2.00000
     63      -7.3625      2.00000
     64      -7.3447      2.00000
     65      -7.0971      2.00000
     66      -7.0916      2.00000
     67      -7.0756      2.00000
     68      -7.0473      2.00000
     69      -6.7522      2.00000
     70      -6.6885      2.00000
     71      -6.6778      2.00000
     72      -6.6451      2.00000
     73      -6.5760      2.00000
     74      -6.5546      2.00000
     75      -6.4768      2.00000
     76      -6.4291      2.00000
     77      -6.3225      2.00000
     78      -6.3090      2.00000
     79      -6.2453      2.00000
     80      -6.2012      2.00000
     81      -5.9879      2.00000
     82      -5.9258      2.00000
     83      -5.8104      2.00000
     84      -5.7787      2.00000
     85      -5.6392      2.00000
     86      -5.6076      2.00000
     87      -5.5720      2.00000
     88      -5.5381      2.00000
     89      -5.5017      2.00000
     90      -5.4845      2.00000
     91      -5.4167      2.00000
     92      -5.3652      2.00000
     93      -5.2235      2.00000
     94      -5.1645      2.00000
     95      -5.1183      2.00000
     96      -5.1040      2.00000
     97      -4.8872      2.00000
     98      -4.8297      2.00000
     99      -4.7759      2.00000
    100      -4.7365      2.00000
    101      -4.6965      2.00000
    102      -4.6694      2.00000
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    106      -4.5129      2.00000
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    108      -4.4251      2.00000
    109      -4.2649      2.00000
    110      -4.2477      2.00000
    111      -4.2400      2.00000
    112      -4.2155      2.00000
    113      -4.1129      2.00000
    114      -4.0404      2.00000
    115      -4.0099      2.00000
    116      -3.8811      2.00000
    117      -3.3353      2.00000
    118      -3.1310      2.00000
    119      -2.9354      2.00000
    120      -2.8809      2.00000
    121      -2.8053      2.00000
    122      -2.7649      2.00000
    123      -2.6223      2.00000
    124      -2.5353      2.00000
    125      -2.4780      2.00000
    126      -2.4230      2.00000
    127      -2.3661      2.00000
    128      -2.3337      2.00000
    129      -2.2977      2.00000
    130      -2.2734      2.00000
    131      -2.2430      2.00000
    132      -2.2121      2.00000
    133      -2.1737      2.00000
    134      -2.1130      2.00000
    135      -2.0783      2.00000
    136      -2.0492      2.00000
    137      -2.0135      2.00000
    138      -1.9906      2.00000
    139      -1.9602      2.00000
    140      -1.9286      2.00000
    141      -1.8617      2.00000
    142      -1.7997      2.00000
    143      -1.7549      2.00000
    144      -1.7385      2.00000
    145      -1.4822      2.00000
    146      -1.4485      2.00000
    147      -1.3471      2.00000
    148      -1.2888      2.00000
    149      -1.2324      2.00000
    150      -1.1688      2.00000
    151      -1.1337      2.00000
    152      -1.1049      2.00000
    153      -0.9572      2.00074
    154      -0.8903      2.01264
    155      -0.8305      2.05768
    156      -0.7741      2.02587
    157       3.5929      0.00000
    158       3.6392      0.00000
    159       3.6970      0.00000
    160       3.7609      0.00000
    161       3.8253      0.00000
    162       3.8747      0.00000
    163       3.9025      0.00000
    164       3.9478      0.00000
    165       4.1304      0.00000
    166       4.2144      0.00000
    167       4.2609      0.00000
    168       4.3312      0.00000
    169       5.0689      0.00000
    170       5.4363      0.00000
    171       5.5033      0.00000
    172       5.7117      0.00000
    173       5.8477      0.00000
    174       5.9930      0.00000
    175       6.0467      0.00000
    176       6.1662      0.00000
    177       6.3460      0.00000
    178       6.3968      0.00000
    179       6.4633      0.00000
    180       6.6031      0.00000
    181       7.0562      0.00000
    182       7.1066      0.00000
    183       7.2673      0.00000
    184       7.3396      0.00000
    185       7.6646      0.00000
    186       7.7636      0.00000
    187       7.8538      0.00000
    188       7.9511      0.00000
    189       8.0364      0.00000
    190       8.0696      0.00000
    191       8.1400      0.00000
    192       8.2207      0.00000
    193       8.3413      0.00000
    194       8.3693      0.00000
    195       8.4284      0.00000
    196       8.4787      0.00000
    197       8.6127      0.00000
    198       8.6656      0.00000
    199       8.8273      0.00000
    200       8.9435      0.00000
    201       9.0493      0.00000
    202       9.1137      0.00000
    203       9.1676      0.00000
    204       9.2750      0.00000
    205       9.3053      0.00000
    206       9.4120      0.00000
    207       9.5112      0.00000
    208       9.5706      0.00000
    209       9.6610      0.00000
    210       9.7463      0.00000
    211       9.8152      0.00000
    212       9.8999      0.00000
    213       9.9857      0.00000
    214      10.0343      0.00000
    215      10.1097      0.00000
    216      10.1511      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0356      2.00000
      2     -22.0064      2.00000
      3     -21.9319      2.00000
      4     -21.9200      2.00000
      5     -21.8999      2.00000
      6     -21.8917      2.00000
      7     -21.8286      2.00000
      8     -21.8231      2.00000
      9     -21.8065      2.00000
     10     -21.7987      2.00000
     11     -21.7885      2.00000
     12     -21.7734      2.00000
     13     -20.0375      2.00000
     14     -20.0336      2.00000
     15     -20.0320      2.00000
     16     -20.0313      2.00000
     17     -19.8127      2.00000
     18     -19.7776      2.00000
     19     -19.6545      2.00000
     20     -19.6450      2.00000
     21     -19.6372      2.00000
     22     -19.6324      2.00000
     23     -19.5346      2.00000
     24     -19.5297      2.00000
     25     -19.4986      2.00000
     26     -19.4777      2.00000
     27     -19.4728      2.00000
     28     -19.4706      2.00000
     29     -14.4682      2.00000
     30     -14.4666      2.00000
     31     -14.4631      2.00000
     32     -14.4626      2.00000
     33      -9.8451      2.00000
     34      -9.7950      2.00000
     35      -9.7742      2.00000
     36      -9.7056      2.00000
     37      -9.6739      2.00000
     38      -9.6376      2.00000
     39      -9.5743      2.00000
     40      -9.5266      2.00000
     41      -9.4220      2.00000
     42      -9.2923      2.00000
     43      -9.2452      2.00000
     44      -9.2041      2.00000
     45      -8.7081      2.00000
     46      -8.6969      2.00000
     47      -8.5787      2.00000
     48      -8.5745      2.00000
     49      -8.4445      2.00000
     50      -8.4301      2.00000
     51      -8.2643      2.00000
     52      -8.2584      2.00000
     53      -8.2132      2.00000
     54      -8.1836      2.00000
     55      -8.0539      2.00000
     56      -7.9375      2.00000
     57      -7.5533      2.00000
     58      -7.5177      2.00000
     59      -7.4885      2.00000
     60      -7.4615      2.00000
     61      -7.4231      2.00000
     62      -7.3784      2.00000
     63      -7.3588      2.00000
     64      -7.3417      2.00000
     65      -7.1022      2.00000
     66      -7.0995      2.00000
     67      -7.0724      2.00000
     68      -7.0377      2.00000
     69      -6.7319      2.00000
     70      -6.6758      2.00000
     71      -6.6707      2.00000
     72      -6.6218      2.00000
     73      -6.5961      2.00000
     74      -6.5846      2.00000
     75      -6.4892      2.00000
     76      -6.4862      2.00000
     77      -6.3049      2.00000
     78      -6.3002      2.00000
     79      -6.2252      2.00000
     80      -6.2181      2.00000
     81      -6.0017      2.00000
     82      -5.9196      2.00000
     83      -5.7775      2.00000
     84      -5.7509      2.00000
     85      -5.6531      2.00000
     86      -5.5919      2.00000
     87      -5.5769      2.00000
     88      -5.5449      2.00000
     89      -5.5105      2.00000
     90      -5.4599      2.00000
     91      -5.4109      2.00000
     92      -5.3727      2.00000
     93      -5.2120      2.00000
     94      -5.1961      2.00000
     95      -5.0994      2.00000
     96      -5.0970      2.00000
     97      -4.8516      2.00000
     98      -4.8308      2.00000
     99      -4.7702      2.00000
    100      -4.7232      2.00000
    101      -4.6754      2.00000
    102      -4.6622      2.00000
    103      -4.6108      2.00000
    104      -4.5612      2.00000
    105      -4.5468      2.00000
    106      -4.5116      2.00000
    107      -4.4838      2.00000
    108      -4.4482      2.00000
    109      -4.2610      2.00000
    110      -4.2399      2.00000
    111      -4.2057      2.00000
    112      -4.2016      2.00000
    113      -4.1582      2.00000
    114      -4.0597      2.00000
    115      -4.0566      2.00000
    116      -4.0014      2.00000
    117      -3.4911      2.00000
    118      -3.2133      2.00000
    119      -3.0644      2.00000
    120      -2.9919      2.00000
    121      -2.6190      2.00000
    122      -2.6125      2.00000
    123      -2.5443      2.00000
    124      -2.5341      2.00000
    125      -2.4470      2.00000
    126      -2.4227      2.00000
    127      -2.4088      2.00000
    128      -2.3028      2.00000
    129      -2.3016      2.00000
    130      -2.2641      2.00000
    131      -2.2497      2.00000
    132      -2.1938      2.00000
    133      -2.1834      2.00000
    134      -2.1639      2.00000
    135      -2.1167      2.00000
    136      -2.1048      2.00000
    137      -2.0174      2.00000
    138      -2.0159      2.00000
    139      -1.9462      2.00000
    140      -1.9215      2.00000
    141      -1.8355      2.00000
    142      -1.8178      2.00000
    143      -1.7746      2.00000
    144      -1.7216      2.00000
    145      -1.4762      2.00000
    146      -1.4476      2.00000
    147      -1.2747      2.00000
    148      -1.2670      2.00000
    149      -1.1778      2.00000
    150      -1.1451      2.00000
    151      -1.0643      2.00000
    152      -1.0277      2.00001
    153      -1.0070      2.00005
    154      -0.8850      2.01510
    155      -0.8639      2.02837
    156      -0.8228      2.06389
    157       3.5447      0.00000
    158       3.5703      0.00000
    159       3.7207      0.00000
    160       3.7584      0.00000
    161       3.8015      0.00000
    162       3.8600      0.00000
    163       3.9228      0.00000
    164       3.9571      0.00000
    165       4.1952      0.00000
    166       4.2065      0.00000
    167       4.2890      0.00000
    168       4.3670      0.00000
    169       4.9115      0.00000
    170       5.3498      0.00000
    171       5.5836      0.00000
    172       5.7679      0.00000
    173       6.0298      0.00000
    174       6.1453      0.00000
    175       6.1590      0.00000
    176       6.3168      0.00000
    177       6.3397      0.00000
    178       6.4096      0.00000
    179       6.5738      0.00000
    180       6.7106      0.00000
    181       6.9484      0.00000
    182       6.9746      0.00000
    183       7.1220      0.00000
    184       7.1961      0.00000
    185       7.6630      0.00000
    186       7.6816      0.00000
    187       7.8114      0.00000
    188       7.9207      0.00000
    189       7.9329      0.00000
    190       8.0569      0.00000
    191       8.0916      0.00000
    192       8.1273      0.00000
    193       8.2223      0.00000
    194       8.2398      0.00000
    195       8.3937      0.00000
    196       8.5060      0.00000
    197       8.5413      0.00000
    198       8.6678      0.00000
    199       8.8118      0.00000
    200       8.8987      0.00000
    201       8.9012      0.00000
    202       9.0831      0.00000
    203       9.1813      0.00000
    204       9.2043      0.00000
    205       9.2527      0.00000
    206       9.4713      0.00000
    207       9.5545      0.00000
    208       9.6834      0.00000
    209       9.7497      0.00000
    210       9.8051      0.00000
    211       9.8838      0.00000
    212       9.9219      0.00000
    213       9.9908      0.00000
    214      10.0900      0.00000
    215      10.1244      0.00000
    216      10.2169      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0145      2.00000
      2     -21.9879      2.00000
      3     -21.9633      2.00000
      4     -21.9432      2.00000
      5     -21.8772      2.00000
      6     -21.8753      2.00000
      7     -21.8417      2.00000
      8     -21.8332      2.00000
      9     -21.8121      2.00000
     10     -21.8007      2.00000
     11     -21.7852      2.00000
     12     -21.7749      2.00000
     13     -20.0366      2.00000
     14     -20.0334      2.00000
     15     -20.0324      2.00000
     16     -20.0312      2.00000
     17     -19.7775      2.00000
     18     -19.7488      2.00000
     19     -19.6991      2.00000
     20     -19.6818      2.00000
     21     -19.6022      2.00000
     22     -19.6010      2.00000
     23     -19.5470      2.00000
     24     -19.5444      2.00000
     25     -19.5056      2.00000
     26     -19.5005      2.00000
     27     -19.4682      2.00000
     28     -19.4637      2.00000
     29     -14.4675      2.00000
     30     -14.4655      2.00000
     31     -14.4637      2.00000
     32     -14.4632      2.00000
     33      -9.8352      2.00000
     34      -9.8061      2.00000
     35      -9.7561      2.00000
     36      -9.7147      2.00000
     37      -9.6377      2.00000
     38      -9.6261      2.00000
     39      -9.5859      2.00000
     40      -9.5588      2.00000
     41      -9.3847      2.00000
     42      -9.2992      2.00000
     43      -9.2662      2.00000
     44      -9.2202      2.00000
     45      -8.7167      2.00000
     46      -8.7084      2.00000
     47      -8.5839      2.00000
     48      -8.5775      2.00000
     49      -8.4116      2.00000
     50      -8.3594      2.00000
     51      -8.3036      2.00000
     52      -8.2778      2.00000
     53      -8.2132      2.00000
     54      -8.1345      2.00000
     55      -8.1122      2.00000
     56      -7.9858      2.00000
     57      -7.5382      2.00000
     58      -7.5188      2.00000
     59      -7.4920      2.00000
     60      -7.4697      2.00000
     61      -7.3989      2.00000
     62      -7.3751      2.00000
     63      -7.3623      2.00000
     64      -7.3449      2.00000
     65      -7.0978      2.00000
     66      -7.0909      2.00000
     67      -7.0752      2.00000
     68      -7.0478      2.00000
     69      -6.7530      2.00000
     70      -6.6876      2.00000
     71      -6.6768      2.00000
     72      -6.6453      2.00000
     73      -6.5751      2.00000
     74      -6.5568      2.00000
     75      -6.4764      2.00000
     76      -6.4299      2.00000
     77      -6.3215      2.00000
     78      -6.3090      2.00000
     79      -6.2454      2.00000
     80      -6.2011      2.00000
     81      -5.9883      2.00000
     82      -5.9259      2.00000
     83      -5.8101      2.00000
     84      -5.7781      2.00000
     85      -5.6406      2.00000
     86      -5.6057      2.00000
     87      -5.5732      2.00000
     88      -5.5389      2.00000
     89      -5.5016      2.00000
     90      -5.4836      2.00000
     91      -5.4165      2.00000
     92      -5.3650      2.00000
     93      -5.2239      2.00000
     94      -5.1642      2.00000
     95      -5.1187      2.00000
     96      -5.1039      2.00000
     97      -4.8873      2.00000
     98      -4.8294      2.00000
     99      -4.7762      2.00000
    100      -4.7370      2.00000
    101      -4.6967      2.00000
    102      -4.6686      2.00000
    103      -4.6237      2.00000
    104      -4.6120      2.00000
    105      -4.5832      2.00000
    106      -4.5131      2.00000
    107      -4.4615      2.00000
    108      -4.4249      2.00000
    109      -4.2657      2.00000
    110      -4.2475      2.00000
    111      -4.2395      2.00000
    112      -4.2158      2.00000
    113      -4.1129      2.00000
    114      -4.0393      2.00000
    115      -4.0106      2.00000
    116      -3.8812      2.00000
    117      -3.3348      2.00000
    118      -3.1318      2.00000
    119      -2.9354      2.00000
    120      -2.8808      2.00000
    121      -2.8051      2.00000
    122      -2.7652      2.00000
    123      -2.6223      2.00000
    124      -2.5354      2.00000
    125      -2.4779      2.00000
    126      -2.4232      2.00000
    127      -2.3664      2.00000
    128      -2.3339      2.00000
    129      -2.2978      2.00000
    130      -2.2724      2.00000
    131      -2.2429      2.00000
    132      -2.2123      2.00000
    133      -2.1741      2.00000
    134      -2.1125      2.00000
    135      -2.0784      2.00000
    136      -2.0485      2.00000
    137      -2.0136      2.00000
    138      -1.9903      2.00000
    139      -1.9600      2.00000
    140      -1.9285      2.00000
    141      -1.8617      2.00000
    142      -1.8002      2.00000
    143      -1.7551      2.00000
    144      -1.7386      2.00000
    145      -1.4821      2.00000
    146      -1.4487      2.00000
    147      -1.3471      2.00000
    148      -1.2888      2.00000
    149      -1.2334      2.00000
    150      -1.1679      2.00000
    151      -1.1335      2.00000
    152      -1.1050      2.00000
    153      -0.9570      2.00075
    154      -0.8909      2.01237
    155      -0.8301      2.05807
    156      -0.7741      2.02580
    157       3.5928      0.00000
    158       3.6388      0.00000
    159       3.6983      0.00000
    160       3.7607      0.00000
    161       3.8240      0.00000
    162       3.8737      0.00000
    163       3.9051      0.00000
    164       3.9475      0.00000
    165       4.1292      0.00000
    166       4.2149      0.00000
    167       4.2619      0.00000
    168       4.3306      0.00000
    169       5.0688      0.00000
    170       5.4360      0.00000
    171       5.5042      0.00000
    172       5.7118      0.00000
    173       5.8475      0.00000
    174       5.9909      0.00000
    175       6.0466      0.00000
    176       6.1668      0.00000
    177       6.3469      0.00000
    178       6.3986      0.00000
    179       6.4609      0.00000
    180       6.6047      0.00000
    181       7.0563      0.00000
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    183       7.2680      0.00000
    184       7.3389      0.00000
    185       7.6651      0.00000
    186       7.7635      0.00000
    187       7.8531      0.00000
    188       7.9512      0.00000
    189       8.0371      0.00000
    190       8.0694      0.00000
    191       8.1401      0.00000
    192       8.2207      0.00000
    193       8.3414      0.00000
    194       8.3690      0.00000
    195       8.4289      0.00000
    196       8.4788      0.00000
    197       8.6121      0.00000
    198       8.6653      0.00000
    199       8.8270      0.00000
    200       8.9436      0.00000
    201       9.0501      0.00000
    202       9.1145      0.00000
    203       9.1686      0.00000
    204       9.2742      0.00000
    205       9.3033      0.00000
    206       9.4142      0.00000
    207       9.5100      0.00000
    208       9.5707      0.00000
    209       9.6631      0.00000
    210       9.7459      0.00000
    211       9.8149      0.00000
    212       9.8991      0.00000
    213       9.9865      0.00000
    214      10.0339      0.00000
    215      10.1091      0.00000
    216      10.1502      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0134      2.00000
      2     -21.9899      2.00000
      3     -21.9612      2.00000
      4     -21.9456      2.00000
      5     -21.8766      2.00000
      6     -21.8732      2.00000
      7     -21.8419      2.00000
      8     -21.8353      2.00000
      9     -21.8117      2.00000
     10     -21.8008      2.00000
     11     -21.7844      2.00000
     12     -21.7755      2.00000
     13     -20.0367      2.00000
     14     -20.0336      2.00000
     15     -20.0323      2.00000
     16     -20.0312      2.00000
     17     -19.7777      2.00000
     18     -19.7486      2.00000
     19     -19.6992      2.00000
     20     -19.6817      2.00000
     21     -19.6022      2.00000
     22     -19.6009      2.00000
     23     -19.5469      2.00000
     24     -19.5443      2.00000
     25     -19.5061      2.00000
     26     -19.5001      2.00000
     27     -19.4688      2.00000
     28     -19.4631      2.00000
     29     -14.4675      2.00000
     30     -14.4655      2.00000
     31     -14.4638      2.00000
     32     -14.4632      2.00000
     33      -9.8351      2.00000
     34      -9.8062      2.00000
     35      -9.7562      2.00000
     36      -9.7150      2.00000
     37      -9.6377      2.00000
     38      -9.6259      2.00000
     39      -9.5853      2.00000
     40      -9.5592      2.00000
     41      -9.3848      2.00000
     42      -9.2991      2.00000
     43      -9.2663      2.00000
     44      -9.2203      2.00000
     45      -8.7202      2.00000
     46      -8.7052      2.00000
     47      -8.5856      2.00000
     48      -8.5753      2.00000
     49      -8.4109      2.00000
     50      -8.3626      2.00000
     51      -8.3026      2.00000
     52      -8.2768      2.00000
     53      -8.2101      2.00000
     54      -8.1347      2.00000
     55      -8.1137      2.00000
     56      -7.9867      2.00000
     57      -7.5384      2.00000
     58      -7.5187      2.00000
     59      -7.4927      2.00000
     60      -7.4685      2.00000
     61      -7.3982      2.00000
     62      -7.3755      2.00000
     63      -7.3638      2.00000
     64      -7.3439      2.00000
     65      -7.0983      2.00000
     66      -7.0902      2.00000
     67      -7.0757      2.00000
     68      -7.0473      2.00000
     69      -6.7535      2.00000
     70      -6.6899      2.00000
     71      -6.6780      2.00000
     72      -6.6460      2.00000
     73      -6.5738      2.00000
     74      -6.5540      2.00000
     75      -6.4759      2.00000
     76      -6.4296      2.00000
     77      -6.3223      2.00000
     78      -6.3084      2.00000
     79      -6.2447      2.00000
     80      -6.2022      2.00000
     81      -5.9881      2.00000
     82      -5.9262      2.00000
     83      -5.8101      2.00000
     84      -5.7775      2.00000
     85      -5.6408      2.00000
     86      -5.6078      2.00000
     87      -5.5724      2.00000
     88      -5.5370      2.00000
     89      -5.5024      2.00000
     90      -5.4843      2.00000
     91      -5.4165      2.00000
     92      -5.3650      2.00000
     93      -5.2233      2.00000
     94      -5.1633      2.00000
     95      -5.1186      2.00000
     96      -5.1047      2.00000
     97      -4.8885      2.00000
     98      -4.8291      2.00000
     99      -4.7759      2.00000
    100      -4.7392      2.00000
    101      -4.6951      2.00000
    102      -4.6680      2.00000
    103      -4.6251      2.00000
    104      -4.6110      2.00000
    105      -4.5831      2.00000
    106      -4.5121      2.00000
    107      -4.4622      2.00000
    108      -4.4253      2.00000
    109      -4.2647      2.00000
    110      -4.2474      2.00000
    111      -4.2397      2.00000
    112      -4.2150      2.00000
    113      -4.1148      2.00000
    114      -4.0397      2.00000
    115      -4.0100      2.00000
    116      -3.8804      2.00000
    117      -3.3346      2.00000
    118      -3.1316      2.00000
    119      -2.9348      2.00000
    120      -2.8805      2.00000
    121      -2.8053      2.00000
    122      -2.7650      2.00000
    123      -2.6225      2.00000
    124      -2.5372      2.00000
    125      -2.4781      2.00000
    126      -2.4238      2.00000
    127      -2.3662      2.00000
    128      -2.3331      2.00000
    129      -2.2977      2.00000
    130      -2.2728      2.00000
    131      -2.2433      2.00000
    132      -2.2123      2.00000
    133      -2.1746      2.00000
    134      -2.1124      2.00000
    135      -2.0784      2.00000
    136      -2.0481      2.00000
    137      -2.0133      2.00000
    138      -1.9907      2.00000
    139      -1.9608      2.00000
    140      -1.9279      2.00000
    141      -1.8616      2.00000
    142      -1.8005      2.00000
    143      -1.7542      2.00000
    144      -1.7383      2.00000
    145      -1.4827      2.00000
    146      -1.4479      2.00000
    147      -1.3477      2.00000
    148      -1.2868      2.00000
    149      -1.2336      2.00000
    150      -1.1687      2.00000
    151      -1.1341      2.00000
    152      -1.1047      2.00000
    153      -0.9550      2.00083
    154      -0.8926      2.01167
    155      -0.8301      2.05804
    156      -0.7743      2.02648
    157       3.5926      0.00000
    158       3.6381      0.00000
    159       3.7005      0.00000
    160       3.7588      0.00000
    161       3.8250      0.00000
    162       3.8760      0.00000
    163       3.9017      0.00000
    164       3.9475      0.00000
    165       4.1301      0.00000
    166       4.2141      0.00000
    167       4.2622      0.00000
    168       4.3309      0.00000
    169       5.0686      0.00000
    170       5.4364      0.00000
    171       5.5041      0.00000
    172       5.7111      0.00000
    173       5.8480      0.00000
    174       5.9898      0.00000
    175       6.0484      0.00000
    176       6.1666      0.00000
    177       6.3474      0.00000
    178       6.3980      0.00000
    179       6.4610      0.00000
    180       6.6050      0.00000
    181       7.0561      0.00000
    182       7.1039      0.00000
    183       7.2685      0.00000
    184       7.3400      0.00000
    185       7.6648      0.00000
    186       7.7628      0.00000
    187       7.8528      0.00000
    188       7.9517      0.00000
    189       8.0366      0.00000
    190       8.0690      0.00000
    191       8.1407      0.00000
    192       8.2217      0.00000
    193       8.3413      0.00000
    194       8.3692      0.00000
    195       8.4286      0.00000
    196       8.4796      0.00000
    197       8.6132      0.00000
    198       8.6646      0.00000
    199       8.8263      0.00000
    200       8.9420      0.00000
    201       9.0518      0.00000
    202       9.1145      0.00000
    203       9.1676      0.00000
    204       9.2736      0.00000
    205       9.3034      0.00000
    206       9.4121      0.00000
    207       9.5111      0.00000
    208       9.5717      0.00000
    209       9.6616      0.00000
    210       9.7454      0.00000
    211       9.8155      0.00000
    212       9.8991      0.00000
    213       9.9880      0.00000
    214      10.0338      0.00000
    215      10.1088      0.00000
    216      10.1510      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.133
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.555   0.000   5.125
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.561   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.132
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.873   1.703   0.000   2.577
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.663
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.393   9.916  10.688
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.942 131.257  39.664 249.864

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.54: real time    7.55
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3832.79014 -2967.37504 -3818.66212    -0.35078     1.40545    -0.45992
  Hartree  3197.36095  3660.04947  3275.57608    -0.10554     0.61723    -0.16417
  E(xc)   -1437.38007 -1434.98505 -1436.86022    -0.00091     0.00124     0.00016
  Local   -3197.82120 -4496.98883 -3310.46793     0.45383    -1.85852     0.57583
  n-local  -948.32130  -979.34827  -965.23907    -0.01949    -0.00544    -0.00130
  augment   313.67580   319.30008   317.86969     0.00579    -0.00666     0.00190
  Kinetic  5260.88901  5254.20031  5293.37085     0.15968    -0.10897     0.01057
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.80679     0.04640     0.78102     0.14257     0.04433    -0.03694
  in kB       1.69160     0.09729     1.63756     0.29893     0.09294    -0.07745
  external pressure =        1.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.187E-02 0.519E-03 -.149E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.258E-02 -.216E-04 0.144E-02
   0.100E+03 0.910E+02 -.114E+03   -.885E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.198E-02 0.106E-03 -.121E-02
   -.100E+03 -.910E+02 -.114E+03   0.884E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.273E-02 -.620E-04 0.124E-02
   0.833E+02 -.987E+02 -.105E+03   -.122E+03 0.913E+02 0.117E+03   0.392E+02 0.747E+01 -.117E+02   0.193E-02 -.694E-03 -.143E-02
   -.833E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.190E-02 -.333E-04 0.841E-03
   0.834E+02 0.987E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.203E-02 0.878E-04 -.181E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.207E-02 0.391E-04 0.198E-02
   -.755E+02 -.895E+02 0.126E+03   0.112E+03 0.774E+02 -.145E+03   -.364E+02 0.121E+02 0.194E+02   -.420E-04 -.231E-03 -.140E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.107E-02 0.468E-03 0.176E-02
   -.755E+02 0.891E+02 0.126E+03   0.112E+03 -.770E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.891E-03 0.110E-02 -.331E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.772E-03 0.234E-03 0.106E-02
   -.661E+02 -.732E+02 0.128E+03   0.492E+02 0.105E+03 -.147E+03   0.171E+02 -.324E+02 0.193E+02   -.662E-02 0.417E-03 -.340E-02
   0.642E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.187E-02 0.975E-04 0.128E-02
   -.640E+02 0.753E+02 0.128E+03   0.471E+02 -.108E+03 -.147E+03   0.169E+02 0.327E+02 0.194E+02   -.292E-02 -.214E-06 -.138E-02
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.244E-02 0.237E-03 0.152E-02
   -.819E+02 -.160E+03 -.479E+01   0.912E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.118E-02 0.262E-03 -.705E-03
   0.819E+02 0.160E+03 -.487E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.119E-02 -.961E-03 0.138E-02
   -.820E+02 0.160E+03 -.501E+01   0.913E+02 -.183E+03 -.285E+02   -.931E+01 0.228E+02 0.335E+02   0.152E-02 0.549E-03 -.205E-02
   0.820E+02 -.160E+03 -.479E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.136E-02 -.619E-03 0.412E-03
   0.996E+01 -.161E+03 0.415E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.339E+02   -.135E-03 -.506E-04 0.113E-02
   -.994E+01 0.161E+03 0.411E+01   0.198E+02 -.185E+03 0.297E+02   -.984E+01 0.245E+02 -.338E+02   -.196E-03 -.155E-02 -.149E-02
   0.996E+01 0.161E+03 0.411E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   0.101E-03 0.271E-04 0.985E-03
   -.980E+01 -.161E+03 0.425E+01   0.196E+02 0.186E+03 0.296E+02   -.985E+01 -.245E+02 -.339E+02   0.735E-03 -.149E-02 -.101E-04
   -.589E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.169E-02 -.982E-04 -.122E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.177E-02 -.325E-04 0.991E-03
   -.587E+02 -.811E+02 0.410E+02   0.631E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.158E-02 0.848E-04 -.942E-03
   0.587E+02 0.811E+02 0.410E+02   -.631E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.183E-02 -.158E-03 0.959E-03
   0.420E+02 0.375E+02 -.914E+02   -.451E+02 -.408E+02 0.977E+02   0.298E+01 0.341E+01 -.638E+01   0.628E-03 -.115E-02 -.282E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.161E-02 0.337E-03 0.123E-02
   0.426E+02 -.387E+02 -.921E+02   -.456E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.636E+01   -.135E-02 0.259E-03 -.714E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.151E-02 0.141E-03 0.916E-03
   -.271E+02 0.110E+03 -.466E+01   0.274E+02 -.118E+03 0.451E+01   -.289E+00 0.777E+01 0.150E+00   -.375E-03 0.166E-03 0.232E-04
   0.271E+02 -.110E+03 -.470E+01   -.274E+02 0.118E+03 0.455E+01   0.290E+00 -.777E+01 0.152E+00   0.355E-03 -.309E-03 -.441E-04
   -.271E+02 -.110E+03 -.472E+01   0.274E+02 0.118E+03 0.457E+01   -.290E+00 -.777E+01 0.152E+00   0.393E-03 0.189E-03 -.116E-03
   0.271E+02 0.110E+03 -.459E+01   -.274E+02 -.118E+03 0.445E+01   0.289E+00 0.777E+01 0.150E+00   -.507E-03 -.492E-03 -.797E-05
   -.327E+02 0.361E+02 0.225E+02   0.359E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   0.376E-03 -.133E-03 -.456E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.355E-03 -.255E-04 0.322E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   -.348E-03 0.425E-05 -.134E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.355E-03 -.319E-04 0.251E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.504E+02   0.222E+01 0.247E+01 -.466E+01   0.426E-03 0.296E-04 -.493E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.548E-03 0.390E-04 0.253E-03
   0.201E+02 -.208E+02 -.458E+02   -.224E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.456E-03 0.265E-04 -.179E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.571E-03 0.118E-04 0.291E-03
   -.709E+01 0.548E+02 -.741E+00   0.740E+01 -.604E+02 0.643E+00   -.312E+00 0.569E+01 0.945E-01   -.118E-03 0.483E-04 0.338E-04
   0.709E+01 -.548E+02 -.755E+00   -.740E+01 0.605E+02 0.656E+00   0.312E+00 -.569E+01 0.951E-01   0.118E-03 0.353E-04 0.260E-04
   -.709E+01 -.548E+02 -.752E+00   0.740E+01 0.605E+02 0.654E+00   -.312E+00 -.569E+01 0.948E-01   0.115E-03 0.750E-04 -.257E-04
   0.711E+01 0.548E+02 -.719E+00   -.742E+01 -.604E+02 0.622E+00   0.312E+00 0.569E+01 0.943E-01   -.166E-03 -.345E-04 -.970E-06
   -.117E+02 -.278E+02 0.234E+02   0.123E+02 0.337E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.262E-03 -.106E-03 -.139E-03
   0.117E+02 0.278E+02 0.234E+02   -.123E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.292E-03 0.128E-03 -.310E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.238E-03 -.118E-03 -.143E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.337E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.396E-03 -.200E-04 0.239E-03
   0.360E+01 0.243E+02 0.305E+02   -.287E+01 -.290E+02 -.352E+02   -.728E+00 0.464E+01 0.479E+01   0.240E-03 -.529E-05 -.135E-03
   -.360E+01 -.243E+02 0.305E+02   0.287E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.263E-03 0.588E-04 -.418E-04
   0.361E+01 -.243E+02 0.305E+02   -.289E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.242E-03 -.579E-04 -.149E-03
   -.361E+01 0.243E+02 0.304E+02   0.288E+01 -.290E+02 -.352E+02   0.728E+00 0.464E+01 0.479E+01   0.388E-03 0.147E-03 0.357E-03
   -.389E+02 0.801E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.348E-03 -.271E-04 0.977E-04
   0.389E+02 -.799E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.493E-03 0.314E-04 -.116E-03
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.315E-03 -.193E-04 0.676E-04
   0.389E+02 0.841E+00 -.192E+02   -.436E+02 -.183E+01 0.238E+02   0.472E+01 0.994E+00 -.457E+01   0.646E-03 0.652E-04 -.652E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.229E-03 -.909E-04 0.159E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.461E-03 0.640E-04 -.244E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.210E-03 -.107E-03 0.144E-03
   -.219E+02 -.366E+02 -.287E+02   0.228E+02 0.427E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.487E-03 -.103E-03 -.299E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.140E-03 0.480E-05 0.160E-03
   -.157E+02 -.322E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.349E-03 0.845E-04 0.209E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.146E-03 0.477E-04 0.194E-03
   -.156E+02 0.323E+02 -.306E+02   0.152E+02 -.375E+02 0.352E+02   0.434E+00 0.528E+01 -.467E+01   -.289E-03 0.194E-03 -.347E-03
   -.511E+02 0.355E+00 0.463E+02   0.561E+02 0.107E+00 -.493E+02   -.495E+01 -.467E+00 0.294E+01   0.915E-03 -.294E-03 -.750E-04
   0.511E+02 -.337E+00 0.464E+02   -.561E+02 -.124E+00 -.493E+02   0.495E+01 0.467E+00 0.294E+01   -.116E-02 0.365E-03 -.211E-03
   -.511E+02 -.340E+00 0.464E+02   0.560E+02 -.119E+00 -.493E+02   -.495E+01 0.465E+00 0.294E+01   -.772E-03 -.301E-03 -.356E-03
   0.511E+02 0.400E+00 0.462E+02   -.561E+02 0.616E-01 -.491E+02   0.494E+01 -.469E+00 0.295E+01   0.205E-02 0.478E-03 0.254E-03
   0.140E+03 0.201E+02 0.403E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.821E-03 -.160E-03 0.380E-03
   -.140E+03 -.201E+02 0.407E+01   0.168E+03 0.250E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.169E-02 0.269E-03 -.245E-03
   0.140E+03 -.201E+02 0.407E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.905E-03 -.141E-03 0.294E-03
   -.140E+03 0.201E+02 0.394E+01   0.168E+03 -.251E+02 -.195E+02   -.275E+02 0.497E+01 0.156E+02   -.141E-02 0.342E-03 -.570E-03
   -.309E+02 0.543E+01 -.104E+01   0.303E+02 -.562E+01 0.949E+00   0.620E+00 0.181E+00 0.976E-01   -.280E-02 -.147E-02 -.354E-02
   0.310E+02 -.555E+01 -.113E+01   -.303E+02 0.570E+01 0.100E+01   -.642E+00 -.145E+00 0.117E+00   0.761E-03 -.243E-03 0.430E-02
   -.298E+02 -.621E+01 -.198E+01   0.292E+02 0.633E+01 0.184E+01   0.592E+00 -.109E+00 0.138E+00   0.783E-02 -.359E-02 -.421E-02
   0.310E+02 0.555E+01 -.108E+01   -.304E+02 -.569E+01 0.964E+00   -.642E+00 0.145E+00 0.114E+00   -.809E-03 -.671E-03 0.224E-02
 -----------------------------------------------------------------------------------------------
   0.920E-01 -.425E+00 -.868E+02   -.181E-12 -.275E-12 0.954E-13   -.878E-01 0.431E+00 0.867E+02   -.162E-02 -.783E-02 -.278E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.005473      0.003982      0.000988
      5.85174      4.41008      7.77832         0.007828     -0.001290      0.003163
      7.23227      0.58482      2.05292        -0.009044      0.000545      0.002518
      1.49040      7.06570      7.77832         0.009119      0.000074      0.002040
      1.17849      1.78907      2.03720         0.001766      0.011681      0.003452
      7.54419      5.86146      7.76259         0.001144     -0.006712      0.002576
      5.53982      2.03619      2.03720        -0.003498     -0.006010      0.003158
      3.18285      5.61433      7.76259         0.003244      0.006383      0.002360
      3.88750      5.58035      0.47905        -0.044264      0.055286     -0.009408
      4.83517      2.07017      6.20445         0.000736     -0.000925     -0.001159
      8.24884      5.89543      0.47905        -0.012853     -0.006977      0.001298
      0.47384      1.75509      6.20445         0.002270      0.001703     -0.001630
      2.19171      7.04183      0.44383         0.175762     -0.155759      0.035895
      6.52346      0.60869      6.16923        -0.003556      0.000613     -0.000793
      6.56055      4.43396      0.44383        -0.002592     -0.003161     -0.000963
      2.16213      3.21657      6.16923        -0.002610      0.000097     -0.001434
      4.95944      4.93485      3.06032         0.001244     -0.003831     -0.008114
      3.76324      2.71567      8.78572        -0.001574      0.004797     -0.004702
      0.59810      6.54093      3.06032         0.000628      0.004670      0.000141
      8.12457      1.10959      8.78572        -0.002406     -0.003731     -0.009290
      4.40000      4.87738      5.22096         0.000348     -0.006346      0.000972
      4.32268      2.77314     10.94636         0.000189      0.007425      0.004676
      0.03866      6.59841      5.22096        -0.000787      0.006228      0.005562
      8.68401      1.05212     10.94636        -0.004538     -0.004102     -0.003855
      2.37244      2.12406      1.73943         0.009007     -0.019387     -0.013308
      6.35023      5.52646      7.46483        -0.013595      0.016876     -0.013820
      6.73378      1.70120      1.73943         0.016390      0.015134     -0.013786
      1.98889      5.94933      7.46483        -0.016005     -0.015409     -0.014088
      2.81168      6.04831      0.95156        -0.114250      0.092249     -0.033109
      5.91099      1.60222      6.67695         0.005960      0.007098      0.013030
      7.17302      5.42748      0.95156         0.000770      0.011228      0.011248
      1.54966      2.22304      6.67695         0.004733     -0.007918      0.013228
      4.70718      4.30298      4.13649        -0.001488      0.013821      0.006735
      4.01549      3.34754      9.86189         0.000049     -0.015107      0.003038
      0.34584      7.17281      4.13649        -0.000112     -0.016886      0.002066
      8.37683      0.47772      9.86189         0.002080      0.016013      0.010607
      2.98832      1.39735      1.17067        -0.001043      0.001729      0.000655
      5.73435      6.25318      6.89606         0.000925     -0.002135      0.001042
      7.34966      2.42791      1.17067        -0.001007     -0.002257      0.001094
      1.37301      5.22261      6.89606         0.001003      0.002238      0.001073
      2.37727      5.57205      1.85315         0.007929      0.003523      0.002487
      6.34540      2.07847      7.57855        -0.000214     -0.001177     -0.000503
      6.73861      5.90374      1.85315         0.000178     -0.001033     -0.000258
      1.98406      1.74679      7.57855        -0.000442      0.001102     -0.000558
      4.76269      3.19589      4.11436        -0.000165      0.001044     -0.001277
      3.95998      4.45464      9.83976         0.000087     -0.000960     -0.001991
      0.40136      0.62937      4.11436        -0.000272     -0.000816     -0.001185
      8.32132      7.02115      9.83976         0.000301      0.000912     -0.001070
      0.71609      4.85159      3.46300        -0.000960      0.003430      0.001264
      8.00658      2.79893      9.18840         0.000788     -0.002896      0.001436
      5.07743      6.62420      3.46300        -0.000631     -0.001928      0.001710
      3.64524      1.02633      9.18840        -0.000014      0.003270      0.001665
      0.74117      3.15247      3.13074        -0.002783      0.007150      0.007508
      7.98150      4.49805      8.85614         0.002906     -0.007618      0.008103
      5.10251      0.67279      3.13074        -0.002728     -0.007440      0.007891
      3.62016      6.97773      8.85614         0.002045      0.006624      0.007252
      1.38574      3.72703      4.60455        -0.002944      0.002745     -0.007045
      7.33694      3.92350     10.32994         0.002972     -0.002672     -0.007068
      5.74708      0.09823      4.60455        -0.002543     -0.002674     -0.006917
      2.97560      7.55229     10.32994        -0.003081      0.004475     -0.008927
      7.95018      4.68042      4.99747         0.003673     -0.003635     -0.001623
      0.77249      2.97011     10.72287        -0.004043      0.003436     -0.001642
      3.58884      6.79537      4.99747         0.003499      0.003998     -0.001580
      5.13383      0.85515     10.72287        -0.003085     -0.003522     -0.001581
      8.13240      3.03149      5.17369        -0.000654      0.006797     -0.003916
      0.59027      4.61903     10.89909         0.000772     -0.005849     -0.003729
      3.77106      0.79377      5.17369        -0.000686     -0.006763     -0.003851
      4.95161      6.85675     10.89909         0.002704      0.008357     -0.006003
      0.63090      3.88174      3.88237         0.009301     -0.005575     -0.001082
      8.09177      3.76879      9.60776        -0.009222      0.005497     -0.001335
      4.99224      7.59405      3.88237         0.009214      0.005151     -0.001543
      3.73043      0.05648      9.60776        -0.010746     -0.007411      0.004794
      8.04581      3.79255      4.47702        -0.010602     -0.004175      0.003361
      0.67686      3.85797     10.20242         0.010655      0.004111      0.003641
      3.68447      0.03271      4.47702        -0.010577      0.004131      0.003672
      5.03820      7.61781     10.20242         0.011344     -0.005072      0.004185
      4.72373      3.82033      1.26521         0.005157     -0.006932      0.002311
      3.99894      3.83020      6.99060        -0.000675     -0.000523     -0.002023
      0.36239      0.00493      1.26521        -0.010462      0.000223      0.003730
      8.36028      7.64559      6.99060        -0.000498      0.000771     -0.001459
 -----------------------------------------------------------------------------------
    total drift:                                0.002520     -0.001804     -0.158235


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62125068 eV

  energy  without entropy=     -482.63849109  energy(sigma->0) =     -482.62699748

 d Force =-0.2860120E-04[-0.264E-02, 0.258E-02]  d Energy =-0.4413649E-04 0.155E-04
 d Force =-0.7077464E+00[-0.738E+00,-0.677E+00]  d Ewald  =-0.7075997E+00-0.147E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  16/ 66
  Displacement:        2/  2
  Total:              32/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.03: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   46.84: real time   46.94


----------------------------------------- Iteration   34(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.77: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.87: real time    4.88

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.6577255E-03  (-0.6131688E-01)
 number of electron     312.0020636 magnetization 
 augmentation part       51.5842689 magnetization 

 Broyden mixing:
  rms(total) = 0.10189E-01    rms(broyden)= 0.10093E-01
  rms(prec ) = 0.11472E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.90979725
  -Hartree energ DENC   =    -10131.99922865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.30997039
  PAW double counting   =     28138.80549903   -28899.95574759
  entropy T*S    EENTRO =         0.01720742
  eigenvalues    EBANDS =     -2544.27769514
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62059331 eV

  energy without entropy =     -482.63780073  energy(sigma->0) =     -482.62632912


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.41: real time    5.41
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.49: real time    5.50

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.3437279E-03  (-0.5106344E-03)
 number of electron     312.0020636 magnetization 
 augmentation part       51.5847486 magnetization 

 Broyden mixing:
  rms(total) = 0.55663E-02    rms(broyden)= 0.55563E-02
  rms(prec ) = 0.64046E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4172
  1.4172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.90979725
  -Hartree energ DENC   =    -10131.93242261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.30592968
  PAW double counting   =     28137.38929292   -28898.53559501
  entropy T*S    EENTRO =         0.01722560
  eigenvalues    EBANDS =     -2544.34476885
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62093704 eV

  energy without entropy =     -482.63816264  energy(sigma->0) =     -482.62667891


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.62: real time    5.62
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.69: real time    5.70

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) : 0.4666321E-04  (-0.1755693E-04)
 number of electron     312.0020636 magnetization 
 augmentation part       51.5847480 magnetization 

 Broyden mixing:
  rms(total) = 0.20048E-02    rms(broyden)= 0.20032E-02
  rms(prec ) = 0.22484E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4935
  0.9490  2.0381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.90979725
  -Hartree energ DENC   =    -10131.91740012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.30565956
  PAW double counting   =     28136.56903699   -28897.70916802
  entropy T*S    EENTRO =         0.01723959
  eigenvalues    EBANDS =     -2544.36565962
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62089038 eV

  energy without entropy =     -482.63812997  energy(sigma->0) =     -482.62663691


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.69: real time    5.70
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.77: real time    5.78

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) :-0.1541177E-05  (-0.4596037E-05)
 number of electron     312.0020636 magnetization 
 augmentation part       51.5847336 magnetization 

 Broyden mixing:
  rms(total) = 0.80829E-03    rms(broyden)= 0.80788E-03
  rms(prec ) = 0.91202E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3197
  2.0727  0.9432  0.9432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.90979725
  -Hartree energ DENC   =    -10131.91316967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.30572025
  PAW double counting   =     28136.17658981   -28897.31589294
  entropy T*S    EENTRO =         0.01724505
  eigenvalues    EBANDS =     -2544.37078565
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62089192 eV

  energy without entropy =     -482.63813696  energy(sigma->0) =     -482.62664027


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.68: real time    5.69
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.72: real time    5.95

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) :-0.1357225E-06  (-0.4686209E-06)
 number of electron     312.0020636 magnetization 
 augmentation part       51.5847336 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.90979725
  -Hartree energ DENC   =    -10131.91089727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.30558969
  PAW double counting   =     28136.06196642   -28897.20209455
  entropy T*S    EENTRO =         0.01724479
  eigenvalues    EBANDS =     -2544.37210237
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62089205 eV

  energy without entropy =     -482.63813685  energy(sigma->0) =     -482.62664032


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8677
   2-  1s   -505.8693
   3-  1s   -505.8684
   4-  1s   -505.8686
   5-  1s   -506.0223
   6-  1s   -506.0266
   7-  1s   -506.0267
   8-  1s   -506.0266
   9-  1s   -506.0582
  10-  1s   -506.0319
  11-  1s   -506.0323
  12-  1s   -506.0314
  13-  1s   -506.1505
  14-  1s   -506.1467
  15-  1s   -506.1488
  16-  1s   -506.1466
  17-  1s   -505.9766
  18-  1s   -505.9749
  19-  1s   -505.9728
  20-  1s   -505.9717
  21-  1s   -505.9178
  22-  1s   -505.9181
  23-  1s   -505.9156
  24-  1s   -505.9122
  25-  1s   -267.2524
  26-  1s   -267.2571
  27-  1s   -267.2567
  28-  1s   -267.2568
  29-  1s   -267.4005
  30-  1s   -267.3738
  31-  1s   -267.3751
  32-  1s   -267.3736
  33-  1s   -267.2769
  34-  1s   -267.2770
  35-  1s   -267.2743
  36-  1s   -267.2723
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3138
  70-  1s   -378.3141
  71-  1s   -378.3147
  72-  1s   -378.3106
  73-  1s   -376.6136
  74-  1s   -376.6137
  75-  1s   -376.6141
  76-  1s   -376.6143
  77-  1s  -9518.5477  2s  -1151.9918  2p   -997.6420  3s   -123.5762  3p    -77.7735
     
  78-  1s  -9518.5440  2s  -1151.9880  2p   -997.6383  3s   -123.5722  3p    -77.7696
     
  79-  1s  -9518.5362  2s  -1151.9806  2p   -997.6308  3s   -123.5653  3p    -77.7627
     
  80-  1s  -9518.5424  2s  -1151.9865  2p   -997.6367  3s   -123.5708  3p    -77.7681
     

 E-fermi :  -0.6830     XC(G=0):  -8.6686     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0656      2.00000
      2     -22.0202      2.00000
      3     -21.9406      2.00000
      4     -21.9265      2.00000
      5     -21.8675      2.00000
      6     -21.8620      2.00000
      7     -21.8342      2.00000
      8     -21.8227      2.00000
      9     -21.8080      2.00000
     10     -21.7889      2.00000
     11     -21.7823      2.00000
     12     -21.7666      2.00000
     13     -20.0412      2.00000
     14     -20.0340      2.00000
     15     -20.0313      2.00000
     16     -20.0305      2.00000
     17     -19.8428      2.00000
     18     -19.7913      2.00000
     19     -19.6566      2.00000
     20     -19.6472      2.00000
     21     -19.5971      2.00000
     22     -19.5791      2.00000
     23     -19.5560      2.00000
     24     -19.5423      2.00000
     25     -19.5179      2.00000
     26     -19.4679      2.00000
     27     -19.4664      2.00000
     28     -19.4634      2.00000
     29     -14.4691      2.00000
     30     -14.4679      2.00000
     31     -14.4614      2.00000
     32     -14.4605      2.00000
     33      -9.9378      2.00000
     34      -9.8850      2.00000
     35      -9.8653      2.00000
     36      -9.8060      2.00000
     37      -9.7410      2.00000
     38      -9.6709      2.00000
     39      -9.5978      2.00000
     40      -9.5922      2.00000
     41      -9.2702      2.00000
     42      -9.1519      2.00000
     43      -9.1300      2.00000
     44      -9.0394      2.00000
     45      -8.5979      2.00000
     46      -8.5968      2.00000
     47      -8.5916      2.00000
     48      -8.5709      2.00000
     49      -8.5223      2.00000
     50      -8.5206      2.00000
     51      -8.2617      2.00000
     52      -8.2445      2.00000
     53      -8.2318      2.00000
     54      -8.2247      2.00000
     55      -7.8149      2.00000
     56      -7.6436      2.00000
     57      -7.6272      2.00000
     58      -7.6081      2.00000
     59      -7.5381      2.00000
     60      -7.4418      2.00000
     61      -7.4280      2.00000
     62      -7.4183      2.00000
     63      -7.3518      2.00000
     64      -7.3355      2.00000
     65      -7.1521      2.00000
     66      -7.1361      2.00000
     67      -7.1288      2.00000
     68      -7.0475      2.00000
     69      -6.8050      2.00000
     70      -6.7697      2.00000
     71      -6.7393      2.00000
     72      -6.7285      2.00000
     73      -6.6517      2.00000
     74      -6.5490      2.00000
     75      -6.4857      2.00000
     76      -6.3970      2.00000
     77      -6.2652      2.00000
     78      -6.2055      2.00000
     79      -6.1096      2.00000
     80      -6.0819      2.00000
     81      -6.0519      2.00000
     82      -5.9063      2.00000
     83      -5.7570      2.00000
     84      -5.7150      2.00000
     85      -5.6798      2.00000
     86      -5.5965      2.00000
     87      -5.5733      2.00000
     88      -5.5516      2.00000
     89      -5.4935      2.00000
     90      -5.4466      2.00000
     91      -5.4165      2.00000
     92      -5.4015      2.00000
     93      -5.3013      2.00000
     94      -5.2333      2.00000
     95      -5.1425      2.00000
     96      -5.0652      2.00000
     97      -4.9865      2.00000
     98      -4.9593      2.00000
     99      -4.8242      2.00000
    100      -4.7693      2.00000
    101      -4.7546      2.00000
    102      -4.6328      2.00000
    103      -4.5848      2.00000
    104      -4.5684      2.00000
    105      -4.5177      2.00000
    106      -4.4816      2.00000
    107      -4.4385      2.00000
    108      -4.4185      2.00000
    109      -4.2600      2.00000
    110      -4.2425      2.00000
    111      -4.2035      2.00000
    112      -4.1352      2.00000
    113      -4.0987      2.00000
    114      -3.8956      2.00000
    115      -3.7724      2.00000
    116      -3.7668      2.00000
    117      -3.7466      2.00000
    118      -3.3497      2.00000
    119      -2.9829      2.00000
    120      -2.8453      2.00000
    121      -2.8115      2.00000
    122      -2.7220      2.00000
    123      -2.6730      2.00000
    124      -2.6635      2.00000
    125      -2.5899      2.00000
    126      -2.5051      2.00000
    127      -2.4763      2.00000
    128      -2.4438      2.00000
    129      -2.3608      2.00000
    130      -2.3130      2.00000
    131      -2.2928      2.00000
    132      -2.2889      2.00000
    133      -2.2020      2.00000
    134      -2.1680      2.00000
    135      -2.1076      2.00000
    136      -2.0876      2.00000
    137      -2.0764      2.00000
    138      -2.0557      2.00000
    139      -1.8709      2.00000
    140      -1.8648      2.00000
    141      -1.8269      2.00000
    142      -1.6538      2.00000
    143      -1.6420      2.00000
    144      -1.6304      2.00000
    145      -1.3516      2.00000
    146      -1.3070      2.00000
    147      -1.3055      2.00000
    148      -1.2431      2.00000
    149      -1.2412      2.00000
    150      -1.2139      2.00000
    151      -1.1641      2.00000
    152      -1.0572      2.00000
    153      -1.0267      2.00001
    154      -0.8154      2.06824
    155      -0.7466      1.87123
    156      -0.6968      1.23167
    157       3.5841      0.00000
    158       3.6265      0.00000
    159       3.6907      0.00000
    160       3.7604      0.00000
    161       3.7819      0.00000
    162       3.8880      0.00000
    163       4.0183      0.00000
    164       4.0684      0.00000
    165       4.1129      0.00000
    166       4.1260      0.00000
    167       4.2114      0.00000
    168       4.3911      0.00000
    169       4.6199      0.00000
    170       5.1048      0.00000
    171       5.7018      0.00000
    172       5.8618      0.00000
    173       6.0744      0.00000
    174       6.1401      0.00000
    175       6.3197      0.00000
    176       6.3991      0.00000
    177       6.5795      0.00000
    178       6.5975      0.00000
    179       6.7154      0.00000
    180       6.7677      0.00000
    181       6.8683      0.00000
    182       7.1124      0.00000
    183       7.1308      0.00000
    184       7.4122      0.00000
    185       7.4700      0.00000
    186       7.6086      0.00000
    187       7.7296      0.00000
    188       7.7425      0.00000
    189       7.8676      0.00000
    190       7.9211      0.00000
    191       8.0119      0.00000
    192       8.2315      0.00000
    193       8.2327      0.00000
    194       8.2662      0.00000
    195       8.3174      0.00000
    196       8.4381      0.00000
    197       8.5591      0.00000
    198       8.7079      0.00000
    199       8.7354      0.00000
    200       8.7649      0.00000
    201       8.9250      0.00000
    202       9.0864      0.00000
    203       9.2606      0.00000
    204       9.2748      0.00000
    205       9.2801      0.00000
    206       9.3788      0.00000
    207       9.4436      0.00000
    208       9.5963      0.00000
    209       9.7443      0.00000
    210       9.7480      0.00000
    211       9.7600      0.00000
    212       9.9059      0.00000
    213       9.9966      0.00000
    214      10.1727      0.00000
    215      10.1793      0.00000
    216      10.1928      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0395      2.00000
      2     -22.0003      2.00000
      3     -21.9776      2.00000
      4     -21.9504      2.00000
      5     -21.8540      2.00000
      6     -21.8509      2.00000
      7     -21.8343      2.00000
      8     -21.8265      2.00000
      9     -21.8065      2.00000
     10     -21.7988      2.00000
     11     -21.7807      2.00000
     12     -21.7710      2.00000
     13     -20.0384      2.00000
     14     -20.0337      2.00000
     15     -20.0330      2.00000
     16     -20.0312      2.00000
     17     -19.8009      2.00000
     18     -19.7567      2.00000
     19     -19.7096      2.00000
     20     -19.6857      2.00000
     21     -19.5763      2.00000
     22     -19.5593      2.00000
     23     -19.5484      2.00000
     24     -19.5414      2.00000
     25     -19.5147      2.00000
     26     -19.4876      2.00000
     27     -19.4727      2.00000
     28     -19.4710      2.00000
     29     -14.4671      2.00000
     30     -14.4658      2.00000
     31     -14.4632      2.00000
     32     -14.4621      2.00000
     33      -9.9219      2.00000
     34      -9.8922      2.00000
     35      -9.8402      2.00000
     36      -9.8106      2.00000
     37      -9.7191      2.00000
     38      -9.6566      2.00000
     39      -9.6428      2.00000
     40      -9.6187      2.00000
     41      -9.2390      2.00000
     42      -9.1813      2.00000
     43      -9.0572      2.00000
     44      -9.0250      2.00000
     45      -8.6118      2.00000
     46      -8.6028      2.00000
     47      -8.5882      2.00000
     48      -8.5780      2.00000
     49      -8.4769      2.00000
     50      -8.4164      2.00000
     51      -8.2995      2.00000
     52      -8.2593      2.00000
     53      -8.2431      2.00000
     54      -8.1899      2.00000
     55      -8.1106      2.00000
     56      -7.9635      2.00000
     57      -7.5901      2.00000
     58      -7.5264      2.00000
     59      -7.4509      2.00000
     60      -7.4180      2.00000
     61      -7.4166      2.00000
     62      -7.3906      2.00000
     63      -7.3864      2.00000
     64      -7.3540      2.00000
     65      -7.1423      2.00000
     66      -7.1291      2.00000
     67      -7.0792      2.00000
     68      -7.0567      2.00000
     69      -6.7831      2.00000
     70      -6.7300      2.00000
     71      -6.6834      2.00000
     72      -6.6352      2.00000
     73      -6.5881      2.00000
     74      -6.5629      2.00000
     75      -6.4215      2.00000
     76      -6.3950      2.00000
     77      -6.3051      2.00000
     78      -6.2460      2.00000
     79      -6.2118      2.00000
     80      -6.1382      2.00000
     81      -5.9814      2.00000
     82      -5.8472      2.00000
     83      -5.8400      2.00000
     84      -5.7258      2.00000
     85      -5.6896      2.00000
     86      -5.6137      2.00000
     87      -5.5806      2.00000
     88      -5.5543      2.00000
     89      -5.5067      2.00000
     90      -5.4898      2.00000
     91      -5.4273      2.00000
     92      -5.4169      2.00000
     93      -5.1937      2.00000
     94      -5.1608      2.00000
     95      -5.1478      2.00000
     96      -5.0738      2.00000
     97      -4.8648      2.00000
     98      -4.8109      2.00000
     99      -4.7854      2.00000
    100      -4.6897      2.00000
    101      -4.6787      2.00000
    102      -4.6263      2.00000
    103      -4.6228      2.00000
    104      -4.5677      2.00000
    105      -4.5646      2.00000
    106      -4.5110      2.00000
    107      -4.4946      2.00000
    108      -4.4368      2.00000
    109      -4.2502      2.00000
    110      -4.2284      2.00000
    111      -4.1596      2.00000
    112      -4.1434      2.00000
    113      -4.1030      2.00000
    114      -4.0444      2.00000
    115      -4.0232      2.00000
    116      -3.9780      2.00000
    117      -3.6310      2.00000
    118      -3.2888      2.00000
    119      -3.2725      2.00000
    120      -3.1077      2.00000
    121      -2.6451      2.00000
    122      -2.6427      2.00000
    123      -2.5928      2.00000
    124      -2.5394      2.00000
    125      -2.4785      2.00000
    126      -2.4321      2.00000
    127      -2.4005      2.00000
    128      -2.3961      2.00000
    129      -2.3091      2.00000
    130      -2.2708      2.00000
    131      -2.2408      2.00000
    132      -2.2003      2.00000
    133      -2.1932      2.00000
    134      -2.1639      2.00000
    135      -2.1441      2.00000
    136      -2.1196      2.00000
    137      -2.0766      2.00000
    138      -2.0139      2.00000
    139      -1.9758      2.00000
    140      -1.8604      2.00000
    141      -1.8548      2.00000
    142      -1.7267      2.00000
    143      -1.6660      2.00000
    144      -1.6589      2.00000
    145      -1.3642      2.00000
    146      -1.2944      2.00000
    147      -1.2852      2.00000
    148      -1.2705      2.00000
    149      -1.1888      2.00000
    150      -1.1796      2.00000
    151      -1.0913      2.00000
    152      -1.0397      2.00001
    153      -0.9918      2.00011
    154      -0.9052      2.00730
    155      -0.8501      2.03965
    156      -0.8212      2.06481
    157       3.5980      0.00000
    158       3.6717      0.00000
    159       3.7424      0.00000
    160       3.8090      0.00000
    161       3.8478      0.00000
    162       3.8693      0.00000
    163       3.9460      0.00000
    164       3.9817      0.00000
    165       4.0920      0.00000
    166       4.1528      0.00000
    167       4.2196      0.00000
    168       4.3333      0.00000
    169       4.8238      0.00000
    170       5.2872      0.00000
    171       5.2954      0.00000
    172       5.6500      0.00000
    173       6.0307      0.00000
    174       6.0922      0.00000
    175       6.2623      0.00000
    176       6.3023      0.00000
    177       6.5860      0.00000
    178       6.6052      0.00000
    179       6.7466      0.00000
    180       6.8542      0.00000
    181       6.9326      0.00000
    182       7.0516      0.00000
    183       7.1401      0.00000
    184       7.2954      0.00000
    185       7.4434      0.00000
    186       7.5848      0.00000
    187       7.6261      0.00000
    188       7.8733      0.00000
    189       7.9653      0.00000
    190       7.9953      0.00000
    191       8.1633      0.00000
    192       8.1974      0.00000
    193       8.3451      0.00000
    194       8.4224      0.00000
    195       8.4643      0.00000
    196       8.5283      0.00000
    197       8.6287      0.00000
    198       8.7016      0.00000
    199       8.7914      0.00000
    200       8.9027      0.00000
    201       9.0017      0.00000
    202       9.1241      0.00000
    203       9.1613      0.00000
    204       9.2218      0.00000
    205       9.2471      0.00000
    206       9.2989      0.00000
    207       9.3240      0.00000
    208       9.5395      0.00000
    209       9.6539      0.00000
    210       9.7188      0.00000
    211       9.9643      0.00000
    212      10.0215      0.00000
    213      10.0684      0.00000
    214      10.0992      0.00000
    215      10.1428      0.00000
    216      10.1596      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0348      2.00000
      2     -22.0053      2.00000
      3     -21.9317      2.00000
      4     -21.9165      2.00000
      5     -21.8994      2.00000
      6     -21.8896      2.00000
      7     -21.8291      2.00000
      8     -21.8231      2.00000
      9     -21.8061      2.00000
     10     -21.7981      2.00000
     11     -21.7878      2.00000
     12     -21.7732      2.00000
     13     -20.0361      2.00000
     14     -20.0323      2.00000
     15     -20.0316      2.00000
     16     -20.0310      2.00000
     17     -19.8100      2.00000
     18     -19.7741      2.00000
     19     -19.6533      2.00000
     20     -19.6421      2.00000
     21     -19.6347      2.00000
     22     -19.6297      2.00000
     23     -19.5342      2.00000
     24     -19.5303      2.00000
     25     -19.4979      2.00000
     26     -19.4774      2.00000
     27     -19.4721      2.00000
     28     -19.4702      2.00000
     29     -14.4668      2.00000
     30     -14.4661      2.00000
     31     -14.4628      2.00000
     32     -14.4622      2.00000
     33      -9.8465      2.00000
     34      -9.7959      2.00000
     35      -9.7746      2.00000
     36      -9.7090      2.00000
     37      -9.6736      2.00000
     38      -9.6377      2.00000
     39      -9.5733      2.00000
     40      -9.5273      2.00000
     41      -9.4219      2.00000
     42      -9.2923      2.00000
     43      -9.2442      2.00000
     44      -9.2039      2.00000
     45      -8.7073      2.00000
     46      -8.6965      2.00000
     47      -8.5781      2.00000
     48      -8.5746      2.00000
     49      -8.4437      2.00000
     50      -8.4284      2.00000
     51      -8.2642      2.00000
     52      -8.2581      2.00000
     53      -8.2118      2.00000
     54      -8.1830      2.00000
     55      -8.0534      2.00000
     56      -7.9368      2.00000
     57      -7.5527      2.00000
     58      -7.5171      2.00000
     59      -7.4879      2.00000
     60      -7.4607      2.00000
     61      -7.4224      2.00000
     62      -7.3784      2.00000
     63      -7.3578      2.00000
     64      -7.3419      2.00000
     65      -7.1014      2.00000
     66      -7.0991      2.00000
     67      -7.0718      2.00000
     68      -7.0370      2.00000
     69      -6.7308      2.00000
     70      -6.6748      2.00000
     71      -6.6699      2.00000
     72      -6.6214      2.00000
     73      -6.5945      2.00000
     74      -6.5835      2.00000
     75      -6.4885      2.00000
     76      -6.4859      2.00000
     77      -6.3043      2.00000
     78      -6.2996      2.00000
     79      -6.2243      2.00000
     80      -6.2174      2.00000
     81      -6.0007      2.00000
     82      -5.9189      2.00000
     83      -5.7772      2.00000
     84      -5.7501      2.00000
     85      -5.6531      2.00000
     86      -5.5887      2.00000
     87      -5.5781      2.00000
     88      -5.5439      2.00000
     89      -5.5079      2.00000
     90      -5.4603      2.00000
     91      -5.4105      2.00000
     92      -5.3721      2.00000
     93      -5.2122      2.00000
     94      -5.1962      2.00000
     95      -5.0988      2.00000
     96      -5.0967      2.00000
     97      -4.8518      2.00000
     98      -4.8299      2.00000
     99      -4.7711      2.00000
    100      -4.7226      2.00000
    101      -4.6755      2.00000
    102      -4.6623      2.00000
    103      -4.6127      2.00000
    104      -4.5603      2.00000
    105      -4.5474      2.00000
    106      -4.5117      2.00000
    107      -4.4849      2.00000
    108      -4.4485      2.00000
    109      -4.2612      2.00000
    110      -4.2404      2.00000
    111      -4.2062      2.00000
    112      -4.2018      2.00000
    113      -4.1597      2.00000
    114      -4.0600      2.00000
    115      -4.0581      2.00000
    116      -4.0022      2.00000
    117      -3.4913      2.00000
    118      -3.2125      2.00000
    119      -3.0643      2.00000
    120      -2.9921      2.00000
    121      -2.6188      2.00000
    122      -2.6122      2.00000
    123      -2.5441      2.00000
    124      -2.5346      2.00000
    125      -2.4469      2.00000
    126      -2.4231      2.00000
    127      -2.4104      2.00000
    128      -2.3032      2.00000
    129      -2.3018      2.00000
    130      -2.2632      2.00000
    131      -2.2491      2.00000
    132      -2.1937      2.00000
    133      -2.1842      2.00000
    134      -2.1637      2.00000
    135      -2.1171      2.00000
    136      -2.1050      2.00000
    137      -2.0179      2.00000
    138      -2.0163      2.00000
    139      -1.9458      2.00000
    140      -1.9214      2.00000
    141      -1.8364      2.00000
    142      -1.8179      2.00000
    143      -1.7749      2.00000
    144      -1.7222      2.00000
    145      -1.4769      2.00000
    146      -1.4475      2.00000
    147      -1.2746      2.00000
    148      -1.2665      2.00000
    149      -1.1782      2.00000
    150      -1.1447      2.00000
    151      -1.0647      2.00000
    152      -1.0279      2.00001
    153      -1.0068      2.00005
    154      -0.8848      2.01507
    155      -0.8632      2.02872
    156      -0.8229      2.06357
    157       3.5396      0.00000
    158       3.5681      0.00000
    159       3.7191      0.00000
    160       3.7607      0.00000
    161       3.8017      0.00000
    162       3.8585      0.00000
    163       3.9182      0.00000
    164       3.9580      0.00000
    165       4.1957      0.00000
    166       4.2040      0.00000
    167       4.2887      0.00000
    168       4.3666      0.00000
    169       4.9111      0.00000
    170       5.3498      0.00000
    171       5.5838      0.00000
    172       5.7687      0.00000
    173       6.0300      0.00000
    174       6.1455      0.00000
    175       6.1573      0.00000
    176       6.3175      0.00000
    177       6.3361      0.00000
    178       6.4114      0.00000
    179       6.5733      0.00000
    180       6.7105      0.00000
    181       6.9488      0.00000
    182       6.9753      0.00000
    183       7.1231      0.00000
    184       7.1972      0.00000
    185       7.6636      0.00000
    186       7.6811      0.00000
    187       7.8114      0.00000
    188       7.9208      0.00000
    189       7.9337      0.00000
    190       8.0557      0.00000
    191       8.0913      0.00000
    192       8.1277      0.00000
    193       8.2227      0.00000
    194       8.2398      0.00000
    195       8.3945      0.00000
    196       8.5069      0.00000
    197       8.5416      0.00000
    198       8.6675      0.00000
    199       8.8121      0.00000
    200       8.8985      0.00000
    201       8.9009      0.00000
    202       9.0844      0.00000
    203       9.1820      0.00000
    204       9.2050      0.00000
    205       9.2531      0.00000
    206       9.4714      0.00000
    207       9.5551      0.00000
    208       9.6826      0.00000
    209       9.7513      0.00000
    210       9.8036      0.00000
    211       9.8848      0.00000
    212       9.9223      0.00000
    213       9.9913      0.00000
    214      10.0895      0.00000
    215      10.1253      0.00000
    216      10.2169      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0125      2.00000
      2     -21.9899      2.00000
      3     -21.9603      2.00000
      4     -21.9415      2.00000
      5     -21.8776      2.00000
      6     -21.8695      2.00000
      7     -21.8424      2.00000
      8     -21.8347      2.00000
      9     -21.8114      2.00000
     10     -21.8006      2.00000
     11     -21.7842      2.00000
     12     -21.7752      2.00000
     13     -20.0350      2.00000
     14     -20.0327      2.00000
     15     -20.0316      2.00000
     16     -20.0311      2.00000
     17     -19.7746      2.00000
     18     -19.7467      2.00000
     19     -19.6955      2.00000
     20     -19.6789      2.00000
     21     -19.6018      2.00000
     22     -19.5970      2.00000
     23     -19.5473      2.00000
     24     -19.5443      2.00000
     25     -19.5058      2.00000
     26     -19.4997      2.00000
     27     -19.4681      2.00000
     28     -19.4629      2.00000
     29     -14.4658      2.00000
     30     -14.4650      2.00000
     31     -14.4637      2.00000
     32     -14.4630      2.00000
     33      -9.8376      2.00000
     34      -9.8056      2.00000
     35      -9.7562      2.00000
     36      -9.7189      2.00000
     37      -9.6377      2.00000
     38      -9.6260      2.00000
     39      -9.5848      2.00000
     40      -9.5600      2.00000
     41      -9.3843      2.00000
     42      -9.2982      2.00000
     43      -9.2659      2.00000
     44      -9.2205      2.00000
     45      -8.7186      2.00000
     46      -8.7053      2.00000
     47      -8.5851      2.00000
     48      -8.5754      2.00000
     49      -8.4106      2.00000
     50      -8.3595      2.00000
     51      -8.3018      2.00000
     52      -8.2768      2.00000
     53      -8.2104      2.00000
     54      -8.1336      2.00000
     55      -8.1134      2.00000
     56      -7.9863      2.00000
     57      -7.5370      2.00000
     58      -7.5174      2.00000
     59      -7.4920      2.00000
     60      -7.4690      2.00000
     61      -7.3978      2.00000
     62      -7.3746      2.00000
     63      -7.3626      2.00000
     64      -7.3440      2.00000
     65      -7.0974      2.00000
     66      -7.0901      2.00000
     67      -7.0753      2.00000
     68      -7.0469      2.00000
     69      -6.7514      2.00000
     70      -6.6886      2.00000
     71      -6.6766      2.00000
     72      -6.6444      2.00000
     73      -6.5737      2.00000
     74      -6.5539      2.00000
     75      -6.4758      2.00000
     76      -6.4295      2.00000
     77      -6.3213      2.00000
     78      -6.3084      2.00000
     79      -6.2445      2.00000
     80      -6.2011      2.00000
     81      -5.9869      2.00000
     82      -5.9254      2.00000
     83      -5.8089      2.00000
     84      -5.7776      2.00000
     85      -5.6400      2.00000
     86      -5.6082      2.00000
     87      -5.5697      2.00000
     88      -5.5341      2.00000
     89      -5.5030      2.00000
     90      -5.4837      2.00000
     91      -5.4163      2.00000
     92      -5.3650      2.00000
     93      -5.2228      2.00000
     94      -5.1635      2.00000
     95      -5.1184      2.00000
     96      -5.1045      2.00000
     97      -4.8880      2.00000
     98      -4.8297      2.00000
     99      -4.7753      2.00000
    100      -4.7387      2.00000
    101      -4.6961      2.00000
    102      -4.6687      2.00000
    103      -4.6252      2.00000
    104      -4.6123      2.00000
    105      -4.5827      2.00000
    106      -4.5127      2.00000
    107      -4.4625      2.00000
    108      -4.4256      2.00000
    109      -4.2653      2.00000
    110      -4.2472      2.00000
    111      -4.2406      2.00000
    112      -4.2160      2.00000
    113      -4.1157      2.00000
    114      -4.0402      2.00000
    115      -4.0107      2.00000
    116      -3.8811      2.00000
    117      -3.3350      2.00000
    118      -3.1308      2.00000
    119      -2.9366      2.00000
    120      -2.8823      2.00000
    121      -2.8046      2.00000
    122      -2.7640      2.00000
    123      -2.6232      2.00000
    124      -2.5357      2.00000
    125      -2.4790      2.00000
    126      -2.4238      2.00000
    127      -2.3660      2.00000
    128      -2.3335      2.00000
    129      -2.2977      2.00000
    130      -2.2734      2.00000
    131      -2.2428      2.00000
    132      -2.2121      2.00000
    133      -2.1743      2.00000
    134      -2.1125      2.00000
    135      -2.0778      2.00000
    136      -2.0485      2.00000
    137      -2.0128      2.00000
    138      -1.9913      2.00000
    139      -1.9615      2.00000
    140      -1.9272      2.00000
    141      -1.8615      2.00000
    142      -1.8008      2.00000
    143      -1.7548      2.00000
    144      -1.7401      2.00000
    145      -1.4832      2.00000
    146      -1.4482      2.00000
    147      -1.3479      2.00000
    148      -1.2873      2.00000
    149      -1.2331      2.00000
    150      -1.1684      2.00000
    151      -1.1343      2.00000
    152      -1.1047      2.00000
    153      -0.9547      2.00083
    154      -0.8919      2.01184
    155      -0.8303      2.05765
    156      -0.7740      2.02626
    157       3.5905      0.00000
    158       3.6341      0.00000
    159       3.7009      0.00000
    160       3.7593      0.00000
    161       3.8220      0.00000
    162       3.8697      0.00000
    163       3.9046      0.00000
    164       3.9470      0.00000
    165       4.1280      0.00000
    166       4.2136      0.00000
    167       4.2631      0.00000
    168       4.3299      0.00000
    169       5.0683      0.00000
    170       5.4366      0.00000
    171       5.5032      0.00000
    172       5.7124      0.00000
    173       5.8483      0.00000
    174       5.9910      0.00000
    175       6.0471      0.00000
    176       6.1672      0.00000
    177       6.3448      0.00000
    178       6.3971      0.00000
    179       6.4612      0.00000
    180       6.6044      0.00000
    181       7.0574      0.00000
    182       7.1063      0.00000
    183       7.2681      0.00000
    184       7.3398      0.00000
    185       7.6642      0.00000
    186       7.7644      0.00000
    187       7.8532      0.00000
    188       7.9520      0.00000
    189       8.0365      0.00000
    190       8.0690      0.00000
    191       8.1408      0.00000
    192       8.2217      0.00000
    193       8.3416      0.00000
    194       8.3691      0.00000
    195       8.4288      0.00000
    196       8.4788      0.00000
    197       8.6131      0.00000
    198       8.6650      0.00000
    199       8.8265      0.00000
    200       8.9430      0.00000
    201       9.0519      0.00000
    202       9.1137      0.00000
    203       9.1680      0.00000
    204       9.2756      0.00000
    205       9.3049      0.00000
    206       9.4101      0.00000
    207       9.5102      0.00000
    208       9.5727      0.00000
    209       9.6625      0.00000
    210       9.7482      0.00000
    211       9.8145      0.00000
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    213       9.9868      0.00000
    214      10.0345      0.00000
    215      10.1091      0.00000
    216      10.1516      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0396      2.00000
      2     -22.0003      2.00000
      3     -21.9775      2.00000
      4     -21.9504      2.00000
      5     -21.8550      2.00000
      6     -21.8499      2.00000
      7     -21.8323      2.00000
      8     -21.8287      2.00000
      9     -21.8065      2.00000
     10     -21.7983      2.00000
     11     -21.7808      2.00000
     12     -21.7709      2.00000
     13     -20.0384      2.00000
     14     -20.0338      2.00000
     15     -20.0330      2.00000
     16     -20.0312      2.00000
     17     -19.8009      2.00000
     18     -19.7567      2.00000
     19     -19.7095      2.00000
     20     -19.6858      2.00000
     21     -19.5765      2.00000
     22     -19.5592      2.00000
     23     -19.5487      2.00000
     24     -19.5411      2.00000
     25     -19.5147      2.00000
     26     -19.4877      2.00000
     27     -19.4726      2.00000
     28     -19.4710      2.00000
     29     -14.4671      2.00000
     30     -14.4658      2.00000
     31     -14.4632      2.00000
     32     -14.4621      2.00000
     33      -9.9217      2.00000
     34      -9.8926      2.00000
     35      -9.8397      2.00000
     36      -9.8108      2.00000
     37      -9.7189      2.00000
     38      -9.6568      2.00000
     39      -9.6433      2.00000
     40      -9.6182      2.00000
     41      -9.2393      2.00000
     42      -9.1811      2.00000
     43      -9.0574      2.00000
     44      -9.0248      2.00000
     45      -8.6120      2.00000
     46      -8.6027      2.00000
     47      -8.5880      2.00000
     48      -8.5781      2.00000
     49      -8.4768      2.00000
     50      -8.4165      2.00000
     51      -8.3000      2.00000
     52      -8.2588      2.00000
     53      -8.2431      2.00000
     54      -8.1898      2.00000
     55      -8.1106      2.00000
     56      -7.9636      2.00000
     57      -7.5901      2.00000
     58      -7.5260      2.00000
     59      -7.4516      2.00000
     60      -7.4183      2.00000
     61      -7.4158      2.00000
     62      -7.3909      2.00000
     63      -7.3860      2.00000
     64      -7.3543      2.00000
     65      -7.1422      2.00000
     66      -7.1291      2.00000
     67      -7.0794      2.00000
     68      -7.0565      2.00000
     69      -6.7834      2.00000
     70      -6.7298      2.00000
     71      -6.6837      2.00000
     72      -6.6349      2.00000
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     74      -6.5623      2.00000
     75      -6.4218      2.00000
     76      -6.3946      2.00000
     77      -6.3056      2.00000
     78      -6.2461      2.00000
     79      -6.2121      2.00000
     80      -6.1375      2.00000
     81      -5.9809      2.00000
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     84      -5.7245      2.00000
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     92      -5.4162      2.00000
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     94      -5.1603      2.00000
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     96      -5.0740      2.00000
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    115      -4.0234      2.00000
    116      -3.9781      2.00000
    117      -3.6312      2.00000
    118      -3.2885      2.00000
    119      -3.2726      2.00000
    120      -3.1076      2.00000
    121      -2.6452      2.00000
    122      -2.6427      2.00000
    123      -2.5925      2.00000
    124      -2.5405      2.00000
    125      -2.4779      2.00000
    126      -2.4318      2.00000
    127      -2.4001      2.00000
    128      -2.3972      2.00000
    129      -2.3095      2.00000
    130      -2.2701      2.00000
    131      -2.2409      2.00000
    132      -2.2000      2.00000
    133      -2.1935      2.00000
    134      -2.1633      2.00000
    135      -2.1448      2.00000
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    138      -2.0133      2.00000
    139      -1.9757      2.00000
    140      -1.8606      2.00000
    141      -1.8553      2.00000
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    143      -1.6657      2.00000
    144      -1.6593      2.00000
    145      -1.3641      2.00000
    146      -1.2939      2.00000
    147      -1.2853      2.00000
    148      -1.2710      2.00000
    149      -1.1877      2.00000
    150      -1.1800      2.00000
    151      -1.0919      2.00000
    152      -1.0395      2.00001
    153      -0.9919      2.00011
    154      -0.9051      2.00732
    155      -0.8500      2.03975
    156      -0.8213      2.06475
    157       3.5985      0.00000
    158       3.6718      0.00000
    159       3.7394      0.00000
    160       3.8129      0.00000
    161       3.8466      0.00000
    162       3.8690      0.00000
    163       3.9460      0.00000
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    165       4.0917      0.00000
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    167       4.2197      0.00000
    168       4.3333      0.00000
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    170       5.2871      0.00000
    171       5.2953      0.00000
    172       5.6499      0.00000
    173       6.0299      0.00000
    174       6.0929      0.00000
    175       6.2629      0.00000
    176       6.3030      0.00000
    177       6.5869      0.00000
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    180       6.8539      0.00000
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    182       7.0513      0.00000
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    198       8.7015      0.00000
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    206       9.2974      0.00000
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    213      10.0673      0.00000
    214      10.0993      0.00000
    215      10.1438      0.00000
    216      10.1599      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0140      2.00000
      2     -21.9876      2.00000
      3     -21.9628      2.00000
      4     -21.9381      2.00000
      5     -21.8770      2.00000
      6     -21.8749      2.00000
      7     -21.8389      2.00000
      8     -21.8348      2.00000
      9     -21.8116      2.00000
     10     -21.8005      2.00000
     11     -21.7848      2.00000
     12     -21.7749      2.00000
     13     -20.0349      2.00000
     14     -20.0328      2.00000
     15     -20.0317      2.00000
     16     -20.0310      2.00000
     17     -19.7759      2.00000
     18     -19.7446      2.00000
     19     -19.6979      2.00000
     20     -19.6756      2.00000
     21     -19.6020      2.00000
     22     -19.6002      2.00000
     23     -19.5462      2.00000
     24     -19.5435      2.00000
     25     -19.5049      2.00000
     26     -19.5005      2.00000
     27     -19.4679      2.00000
     28     -19.4633      2.00000
     29     -14.4658      2.00000
     30     -14.4649      2.00000
     31     -14.4637      2.00000
     32     -14.4630      2.00000
     33      -9.8369      2.00000
     34      -9.8066      2.00000
     35      -9.7558      2.00000
     36      -9.7186      2.00000
     37      -9.6383      2.00000
     38      -9.6262      2.00000
     39      -9.5851      2.00000
     40      -9.5592      2.00000
     41      -9.3843      2.00000
     42      -9.2981      2.00000
     43      -9.2661      2.00000
     44      -9.2205      2.00000
     45      -8.7168      2.00000
     46      -8.7072      2.00000
     47      -8.5837      2.00000
     48      -8.5768      2.00000
     49      -8.4108      2.00000
     50      -8.3586      2.00000
     51      -8.3026      2.00000
     52      -8.2770      2.00000
     53      -8.2108      2.00000
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     55      -8.1129      2.00000
     56      -7.9847      2.00000
     57      -7.5378      2.00000
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     59      -7.4921      2.00000
     60      -7.4682      2.00000
     61      -7.3984      2.00000
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     63      -7.3622      2.00000
     64      -7.3444      2.00000
     65      -7.0973      2.00000
     66      -7.0899      2.00000
     67      -7.0752      2.00000
     68      -7.0469      2.00000
     69      -6.7520      2.00000
     70      -6.6880      2.00000
     71      -6.6767      2.00000
     72      -6.6434      2.00000
     73      -6.5739      2.00000
     74      -6.5544      2.00000
     75      -6.4757      2.00000
     76      -6.4288      2.00000
     77      -6.3216      2.00000
     78      -6.3089      2.00000
     79      -6.2440      2.00000
     80      -6.2011      2.00000
     81      -5.9877      2.00000
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     84      -5.7768      2.00000
     85      -5.6387      2.00000
     86      -5.6073      2.00000
     87      -5.5707      2.00000
     88      -5.5372      2.00000
     89      -5.5005      2.00000
     90      -5.4840      2.00000
     91      -5.4162      2.00000
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     93      -5.2232      2.00000
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     95      -5.1181      2.00000
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     97      -4.8873      2.00000
     98      -4.8301      2.00000
     99      -4.7757      2.00000
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    150      -1.1685      2.00000
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    153      -0.9558      2.00079
    154      -0.8906      2.01239
    155      -0.8302      2.05777
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    157       3.5895      0.00000
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    185       7.6645      0.00000
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    213       9.9860      0.00000
    214      10.0336      0.00000
    215      10.1082      0.00000
    216      10.1529      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0349      2.00000
      2     -22.0050      2.00000
      3     -21.9316      2.00000
      4     -21.9165      2.00000
      5     -21.8994      2.00000
      6     -21.8901      2.00000
      7     -21.8285      2.00000
      8     -21.8230      2.00000
      9     -21.8064      2.00000
     10     -21.7983      2.00000
     11     -21.7880      2.00000
     12     -21.7730      2.00000
     13     -20.0360      2.00000
     14     -20.0325      2.00000
     15     -20.0315      2.00000
     16     -20.0310      2.00000
     17     -19.8101      2.00000
     18     -19.7740      2.00000
     19     -19.6534      2.00000
     20     -19.6425      2.00000
     21     -19.6353      2.00000
     22     -19.6286      2.00000
     23     -19.5347      2.00000
     24     -19.5297      2.00000
     25     -19.4982      2.00000
     26     -19.4772      2.00000
     27     -19.4721      2.00000
     28     -19.4701      2.00000
     29     -14.4668      2.00000
     30     -14.4661      2.00000
     31     -14.4628      2.00000
     32     -14.4622      2.00000
     33      -9.8457      2.00000
     34      -9.7973      2.00000
     35      -9.7759      2.00000
     36      -9.7062      2.00000
     37      -9.6737      2.00000
     38      -9.6375      2.00000
     39      -9.5747      2.00000
     40      -9.5268      2.00000
     41      -9.4221      2.00000
     42      -9.2924      2.00000
     43      -9.2444      2.00000
     44      -9.2036      2.00000
     45      -8.7072      2.00000
     46      -8.6967      2.00000
     47      -8.5781      2.00000
     48      -8.5745      2.00000
     49      -8.4439      2.00000
     50      -8.4282      2.00000
     51      -8.2641      2.00000
     52      -8.2578      2.00000
     53      -8.2119      2.00000
     54      -8.1835      2.00000
     55      -8.0533      2.00000
     56      -7.9368      2.00000
     57      -7.5532      2.00000
     58      -7.5169      2.00000
     59      -7.4876      2.00000
     60      -7.4612      2.00000
     61      -7.4219      2.00000
     62      -7.3782      2.00000
     63      -7.3585      2.00000
     64      -7.3412      2.00000
     65      -7.1012      2.00000
     66      -7.0992      2.00000
     67      -7.0725      2.00000
     68      -7.0366      2.00000
     69      -6.7310      2.00000
     70      -6.6747      2.00000
     71      -6.6701      2.00000
     72      -6.6214      2.00000
     73      -6.5940      2.00000
     74      -6.5833      2.00000
     75      -6.4891      2.00000
     76      -6.4861      2.00000
     77      -6.3042      2.00000
     78      -6.2997      2.00000
     79      -6.2240      2.00000
     80      -6.2175      2.00000
     81      -6.0006      2.00000
     82      -5.9193      2.00000
     83      -5.7764      2.00000
     84      -5.7506      2.00000
     85      -5.6514      2.00000
     86      -5.5922      2.00000
     87      -5.5749      2.00000
     88      -5.5439      2.00000
     89      -5.5104      2.00000
     90      -5.4591      2.00000
     91      -5.4107      2.00000
     92      -5.3723      2.00000
     93      -5.2120      2.00000
     94      -5.1960      2.00000
     95      -5.0991      2.00000
     96      -5.0966      2.00000
     97      -4.8512      2.00000
     98      -4.8307      2.00000
     99      -4.7706      2.00000
    100      -4.7231      2.00000
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    106      -4.5118      2.00000
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    157       3.5399      0.00000
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    214      10.0914      0.00000
    215      10.1247      0.00000
    216      10.2160      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0142      2.00000
      2     -21.9870      2.00000
      3     -21.9628      2.00000
      4     -21.9385      2.00000
      5     -21.8766      2.00000
      6     -21.8750      2.00000
      7     -21.8416      2.00000
      8     -21.8319      2.00000
      9     -21.8118      2.00000
     10     -21.8008      2.00000
     11     -21.7850      2.00000
     12     -21.7747      2.00000
     13     -20.0349      2.00000
     14     -20.0328      2.00000
     15     -20.0317      2.00000
     16     -20.0310      2.00000
     17     -19.7761      2.00000
     18     -19.7444      2.00000
     19     -19.6981      2.00000
     20     -19.6755      2.00000
     21     -19.6018      2.00000
     22     -19.6003      2.00000
     23     -19.5468      2.00000
     24     -19.5430      2.00000
     25     -19.5050      2.00000
     26     -19.5003      2.00000
     27     -19.4679      2.00000
     28     -19.4633      2.00000
     29     -14.4658      2.00000
     30     -14.4650      2.00000
     31     -14.4637      2.00000
     32     -14.4630      2.00000
     33      -9.8357      2.00000
     34      -9.8077      2.00000
     35      -9.7588      2.00000
     36      -9.7151      2.00000
     37      -9.6381      2.00000
     38      -9.6262      2.00000
     39      -9.5862      2.00000
     40      -9.5588      2.00000
     41      -9.3845      2.00000
     42      -9.2986      2.00000
     43      -9.2661      2.00000
     44      -9.2201      2.00000
     45      -8.7167      2.00000
     46      -8.7073      2.00000
     47      -8.5838      2.00000
     48      -8.5767      2.00000
     49      -8.4104      2.00000
     50      -8.3593      2.00000
     51      -8.3021      2.00000
     52      -8.2770      2.00000
     53      -8.2111      2.00000
     54      -8.1343      2.00000
     55      -8.1121      2.00000
     56      -7.9850      2.00000
     57      -7.5378      2.00000
     58      -7.5189      2.00000
     59      -7.4918      2.00000
     60      -7.4681      2.00000
     61      -7.3980      2.00000
     62      -7.3748      2.00000
     63      -7.3625      2.00000
     64      -7.3436      2.00000
     65      -7.0971      2.00000
     66      -7.0904      2.00000
     67      -7.0755      2.00000
     68      -7.0466      2.00000
     69      -6.7517      2.00000
     70      -6.6874      2.00000
     71      -6.6773      2.00000
     72      -6.6442      2.00000
     73      -6.5736      2.00000
     74      -6.5542      2.00000
     75      -6.4763      2.00000
     76      -6.4284      2.00000
     77      -6.3218      2.00000
     78      -6.3085      2.00000
     79      -6.2446      2.00000
     80      -6.2009      2.00000
     81      -5.9873      2.00000
     82      -5.9249      2.00000
     83      -5.8102      2.00000
     84      -5.7769      2.00000
     85      -5.6401      2.00000
     86      -5.6028      2.00000
     87      -5.5731      2.00000
     88      -5.5391      2.00000
     89      -5.5010      2.00000
     90      -5.4824      2.00000
     91      -5.4162      2.00000
     92      -5.3649      2.00000
     93      -5.2236      2.00000
     94      -5.1639      2.00000
     95      -5.1184      2.00000
     96      -5.1034      2.00000
     97      -4.8874      2.00000
     98      -4.8292      2.00000
     99      -4.7768      2.00000
    100      -4.7374      2.00000
    101      -4.6964      2.00000
    102      -4.6691      2.00000
    103      -4.6241      2.00000
    104      -4.6121      2.00000
    105      -4.5831      2.00000
    106      -4.5134      2.00000
    107      -4.4621      2.00000
    108      -4.4253      2.00000
    109      -4.2662      2.00000
    110      -4.2485      2.00000
    111      -4.2400      2.00000
    112      -4.2163      2.00000
    113      -4.1138      2.00000
    114      -4.0407      2.00000
    115      -4.0111      2.00000
    116      -3.8815      2.00000
    117      -3.3351      2.00000
    118      -3.1317      2.00000
    119      -2.9353      2.00000
    120      -2.8814      2.00000
    121      -2.8046      2.00000
    122      -2.7644      2.00000
    123      -2.6224      2.00000
    124      -2.5360      2.00000
    125      -2.4787      2.00000
    126      -2.4231      2.00000
    127      -2.3663      2.00000
    128      -2.3349      2.00000
    129      -2.2980      2.00000
    130      -2.2724      2.00000
    131      -2.2432      2.00000
    132      -2.2121      2.00000
    133      -2.1745      2.00000
    134      -2.1126      2.00000
    135      -2.0784      2.00000
    136      -2.0487      2.00000
    137      -2.0136      2.00000
    138      -1.9904      2.00000
    139      -1.9609      2.00000
    140      -1.9294      2.00000
    141      -1.8617      2.00000
    142      -1.8001      2.00000
    143      -1.7553      2.00000
    144      -1.7379      2.00000
    145      -1.4824      2.00000
    146      -1.4489      2.00000
    147      -1.3469      2.00000
    148      -1.2887      2.00000
    149      -1.2331      2.00000
    150      -1.1688      2.00000
    151      -1.1330      2.00000
    152      -1.1051      2.00000
    153      -0.9564      2.00076
    154      -0.8913      2.01211
    155      -0.8294      2.05838
    156      -0.7743      2.02728
    157       3.5893      0.00000
    158       3.6374      0.00000
    159       3.6968      0.00000
    160       3.7603      0.00000
    161       3.8209      0.00000
    162       3.8723      0.00000
    163       3.9049      0.00000
    164       3.9469      0.00000
    165       4.1272      0.00000
    166       4.2146      0.00000
    167       4.2619      0.00000
    168       4.3302      0.00000
    169       5.0686      0.00000
    170       5.4354      0.00000
    171       5.5042      0.00000
    172       5.7125      0.00000
    173       5.8476      0.00000
    174       5.9909      0.00000
    175       6.0469      0.00000
    176       6.1666      0.00000
    177       6.3460      0.00000
    178       6.3980      0.00000
    179       6.4610      0.00000
    180       6.6041      0.00000
    181       7.0563      0.00000
    182       7.1073      0.00000
    183       7.2676      0.00000
    184       7.3403      0.00000
    185       7.6651      0.00000
    186       7.7637      0.00000
    187       7.8530      0.00000
    188       7.9519      0.00000
    189       8.0366      0.00000
    190       8.0697      0.00000
    191       8.1396      0.00000
    192       8.2215      0.00000
    193       8.3416      0.00000
    194       8.3695      0.00000
    195       8.4289      0.00000
    196       8.4798      0.00000
    197       8.6131      0.00000
    198       8.6654      0.00000
    199       8.8270      0.00000
    200       8.9429      0.00000
    201       9.0503      0.00000
    202       9.1143      0.00000
    203       9.1681      0.00000
    204       9.2751      0.00000
    205       9.3032      0.00000
    206       9.4125      0.00000
    207       9.5109      0.00000
    208       9.5719      0.00000
    209       9.6625      0.00000
    210       9.7459      0.00000
    211       9.8152      0.00000
    212       9.9004      0.00000
    213       9.9876      0.00000
    214      10.0338      0.00000
    215      10.1101      0.00000
    216      10.1501      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0126      2.00000
      2     -21.9898      2.00000
      3     -21.9599      2.00000
      4     -21.9420      2.00000
      5     -21.8765      2.00000
      6     -21.8708      2.00000
      7     -21.8417      2.00000
      8     -21.8351      2.00000
      9     -21.8116      2.00000
     10     -21.8006      2.00000
     11     -21.7841      2.00000
     12     -21.7752      2.00000
     13     -20.0348      2.00000
     14     -20.0330      2.00000
     15     -20.0317      2.00000
     16     -20.0309      2.00000
     17     -19.7747      2.00000
     18     -19.7465      2.00000
     19     -19.6951      2.00000
     20     -19.6793      2.00000
     21     -19.6017      2.00000
     22     -19.5972      2.00000
     23     -19.5470      2.00000
     24     -19.5445      2.00000
     25     -19.5060      2.00000
     26     -19.4996      2.00000
     27     -19.4681      2.00000
     28     -19.4629      2.00000
     29     -14.4658      2.00000
     30     -14.4649      2.00000
     31     -14.4637      2.00000
     32     -14.4630      2.00000
     33      -9.8359      2.00000
     34      -9.8082      2.00000
     35      -9.7576      2.00000
     36      -9.7160      2.00000
     37      -9.6375      2.00000
     38      -9.6259      2.00000
     39      -9.5857      2.00000
     40      -9.5596      2.00000
     41      -9.3850      2.00000
     42      -9.2984      2.00000
     43      -9.2659      2.00000
     44      -9.2201      2.00000
     45      -8.7187      2.00000
     46      -8.7053      2.00000
     47      -8.5849      2.00000
     48      -8.5754      2.00000
     49      -8.4104      2.00000
     50      -8.3599      2.00000
     51      -8.3021      2.00000
     52      -8.2769      2.00000
     53      -8.2101      2.00000
     54      -8.1340      2.00000
     55      -8.1128      2.00000
     56      -7.9864      2.00000
     57      -7.5371      2.00000
     58      -7.5185      2.00000
     59      -7.4911      2.00000
     60      -7.4686      2.00000
     61      -7.3975      2.00000
     62      -7.3755      2.00000
     63      -7.3621      2.00000
     64      -7.3440      2.00000
     65      -7.0971      2.00000
     66      -7.0903      2.00000
     67      -7.0758      2.00000
     68      -7.0465      2.00000
     69      -6.7513      2.00000
     70      -6.6881      2.00000
     71      -6.6773      2.00000
     72      -6.6441      2.00000
     73      -6.5740      2.00000
     74      -6.5540      2.00000
     75      -6.4760      2.00000
     76      -6.4296      2.00000
     77      -6.3223      2.00000
     78      -6.3073      2.00000
     79      -6.2444      2.00000
     80      -6.2010      2.00000
     81      -5.9865      2.00000
     82      -5.9259      2.00000
     83      -5.8084      2.00000
     84      -5.7778      2.00000
     85      -5.6393      2.00000
     86      -5.6067      2.00000
     87      -5.5720      2.00000
     88      -5.5359      2.00000
     89      -5.5014      2.00000
     90      -5.4841      2.00000
     91      -5.4160      2.00000
     92      -5.3647      2.00000
     93      -5.2236      2.00000
     94      -5.1630      2.00000
     95      -5.1182      2.00000
     96      -5.1044      2.00000
     97      -4.8883      2.00000
     98      -4.8292      2.00000
     99      -4.7760      2.00000
    100      -4.7393      2.00000
    101      -4.6958      2.00000
    102      -4.6684      2.00000
    103      -4.6250      2.00000
    104      -4.6115      2.00000
    105      -4.5833      2.00000
    106      -4.5125      2.00000
    107      -4.4624      2.00000
    108      -4.4257      2.00000
    109      -4.2658      2.00000
    110      -4.2478      2.00000
    111      -4.2403      2.00000
    112      -4.2155      2.00000
    113      -4.1152      2.00000
    114      -4.0401      2.00000
    115      -4.0106      2.00000
    116      -3.8816      2.00000
    117      -3.3345      2.00000
    118      -3.1314      2.00000
    119      -2.9372      2.00000
    120      -2.8818      2.00000
    121      -2.8045      2.00000
    122      -2.7642      2.00000
    123      -2.6219      2.00000
    124      -2.5366      2.00000
    125      -2.4785      2.00000
    126      -2.4240      2.00000
    127      -2.3664      2.00000
    128      -2.3333      2.00000
    129      -2.2977      2.00000
    130      -2.2732      2.00000
    131      -2.2431      2.00000
    132      -2.2120      2.00000
    133      -2.1741      2.00000
    134      -2.1125      2.00000
    135      -2.0784      2.00000
    136      -2.0475      2.00000
    137      -2.0131      2.00000
    138      -1.9909      2.00000
    139      -1.9608      2.00000
    140      -1.9285      2.00000
    141      -1.8611      2.00000
    142      -1.8018      2.00000
    143      -1.7553      2.00000
    144      -1.7390      2.00000
    145      -1.4834      2.00000
    146      -1.4478      2.00000
    147      -1.3484      2.00000
    148      -1.2872      2.00000
    149      -1.2334      2.00000
    150      -1.1687      2.00000
    151      -1.1337      2.00000
    152      -1.1043      2.00000
    153      -0.9554      2.00080
    154      -0.8918      2.01190
    155      -0.8301      2.05782
    156      -0.7740      2.02627
    157       3.5902      0.00000
    158       3.6358      0.00000
    159       3.6988      0.00000
    160       3.7574      0.00000
    161       3.8243      0.00000
    162       3.8757      0.00000
    163       3.8984      0.00000
    164       3.9472      0.00000
    165       4.1289      0.00000
    166       4.2138      0.00000
    167       4.2614      0.00000
    168       4.3308      0.00000
    169       5.0681      0.00000
    170       5.4363      0.00000
    171       5.5039      0.00000
    172       5.7123      0.00000
    173       5.8480      0.00000
    174       5.9903      0.00000
    175       6.0477      0.00000
    176       6.1660      0.00000
    177       6.3467      0.00000
    178       6.3979      0.00000
    179       6.4607      0.00000
    180       6.6044      0.00000
    181       7.0554      0.00000
    182       7.1063      0.00000
    183       7.2685      0.00000
    184       7.3404      0.00000
    185       7.6652      0.00000
    186       7.7634      0.00000
    187       7.8537      0.00000
    188       7.9515      0.00000
    189       8.0372      0.00000
    190       8.0688      0.00000
    191       8.1400      0.00000
    192       8.2205      0.00000
    193       8.3418      0.00000
    194       8.3699      0.00000
    195       8.4294      0.00000
    196       8.4796      0.00000
    197       8.6130      0.00000
    198       8.6649      0.00000
    199       8.8264      0.00000
    200       8.9434      0.00000
    201       9.0522      0.00000
    202       9.1138      0.00000
    203       9.1677      0.00000
    204       9.2752      0.00000
    205       9.3022      0.00000
    206       9.4132      0.00000
    207       9.5112      0.00000
    208       9.5715      0.00000
    209       9.6616      0.00000
    210       9.7467      0.00000
    211       9.8156      0.00000
    212       9.9003      0.00000
    213       9.9881      0.00000
    214      10.0331      0.00000
    215      10.1091      0.00000
    216      10.1508      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.624   0.022   0.094
  0.037  -0.046  -0.017  -9.408  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.624   0.022   0.094 -14.097  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.466   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.562   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.561   0.000   5.133
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.552   0.000   5.122
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.132
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.132
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.581
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.873   1.701   0.000   2.574
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.672
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.393   9.916  10.687
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.941 131.252  39.663 249.857

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.53: real time    7.54
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.36258 -2965.69836 -3818.93161     2.42533     0.88837    -1.39581
  Hartree  3196.13455  3660.69787  3275.07599     1.55366     0.29806    -0.59416
  E(xc)   -1437.36983 -1434.96948 -1436.84653     0.00082     0.00116    -0.00103
  Local   -3194.24687 -4499.22699 -3309.63054    -3.80660    -1.04780     1.87170
  n-local  -948.30126  -979.34694  -965.19550    -0.02455    -0.02400     0.02291
  augment   313.69301   319.28730   317.85818     0.00091    -0.00133     0.00083
  Kinetic  5261.01681  5254.01995  5293.20488     0.02164     0.00918     0.03721
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.75756    -0.04290     0.72862     0.17120     0.12364    -0.05836
  in kB       1.58838    -0.08996     1.52768     0.35896     0.25924    -0.12235
  external pressure =        1.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.912E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.490E-03 0.856E-03 0.650E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.105E-02 0.264E-03 -.458E-03
   0.100E+03 0.910E+02 -.114E+03   -.884E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.543E-03 -.794E-03 0.244E-03
   -.100E+03 -.909E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.863E-03 -.806E-03 -.627E-03
   0.835E+02 -.988E+02 -.105E+03   -.123E+03 0.914E+02 0.117E+03   0.392E+02 0.747E+01 -.117E+02   -.154E-03 -.383E-03 -.207E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.240E-03 -.667E-03 -.237E-03
   0.833E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.127E-02 0.874E-03 0.781E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.785E-03 -.493E-03 -.887E-03
   -.753E+02 -.891E+02 0.126E+03   0.112E+03 0.770E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.252E-02 -.787E-03 0.527E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.843E-03 0.669E-04 -.103E-02
   -.759E+02 0.890E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.781E-05 -.619E-03 0.323E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.687E-04 0.276E-03 -.582E-03
   -.662E+02 -.741E+02 0.127E+03   0.497E+02 0.106E+03 -.146E+03   0.167E+02 -.326E+02 0.192E+02   0.184E-02 0.561E-02 0.324E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.816E-04 -.490E-04 -.604E-03
   -.641E+02 0.752E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.169E+02 0.327E+02 0.194E+02   0.837E-03 0.198E-03 0.679E-03
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.542E-03 0.206E-03 -.662E-03
   -.819E+02 -.160E+03 -.480E+01   0.912E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.486E-03 0.425E-03 -.248E-04
   0.819E+02 0.160E+03 -.482E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.222E-03 0.121E-02 -.233E-03
   -.820E+02 0.160E+03 -.479E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.520E-03 -.867E-03 -.193E-03
   0.820E+02 -.160E+03 -.481E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.302E-03 0.374E-03 0.217E-03
   0.996E+01 -.161E+03 0.415E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.339E+02   0.274E-03 0.173E-03 -.142E-02
   -.999E+01 0.161E+03 0.415E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.338E+02   0.711E-03 0.182E-02 0.684E-03
   0.995E+01 0.161E+03 0.414E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   -.187E-03 -.496E-03 -.102E-02
   -.976E+01 -.161E+03 0.422E+01   0.196E+02 0.185E+03 0.296E+02   -.985E+01 -.245E+02 -.339E+02   -.351E-03 -.655E-04 0.967E-03
   -.588E+02 0.809E+02 0.409E+02   0.632E+02 -.859E+02 -.449E+02   -.440E+01 0.495E+01 0.396E+01   -.882E-03 0.814E-03 0.809E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.441E-03 -.169E-03 -.525E-03
   -.587E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.390E-03 -.445E-04 0.475E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.544E-03 -.358E-03 -.449E-03
   0.437E+02 0.379E+02 -.910E+02   -.469E+02 -.411E+02 0.973E+02   0.307E+01 0.344E+01 -.638E+01   0.122E-03 -.694E-03 0.152E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.343E-03 0.136E-03 -.614E-03
   0.425E+02 -.387E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.555E-03 0.104E-03 0.465E-03
   -.425E+02 0.387E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.321E-03 0.194E-03 -.361E-03
   -.271E+02 0.110E+03 -.466E+01   0.274E+02 -.118E+03 0.452E+01   -.289E+00 0.777E+01 0.150E+00   0.232E-03 0.458E-03 -.401E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.776E+01 0.152E+00   0.188E-05 0.628E-03 0.119E-03
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.290E+00 -.777E+01 0.151E+00   -.190E-03 -.448E-03 -.545E-03
   0.271E+02 0.110E+03 -.464E+01   -.274E+02 -.118E+03 0.450E+01   0.289E+00 0.777E+01 0.150E+00   0.103E-03 -.331E-03 0.415E-03
   -.327E+02 0.360E+02 0.224E+02   0.359E+02 -.397E+02 -.253E+02   -.315E+01 0.372E+01 0.292E+01   -.214E-03 0.261E-03 0.337E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.117E-03 -.101E-03 -.217E-03
   -.327E+02 -.361E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   -.686E-05 0.136E-03 0.690E-04
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   -.990E-04 0.316E-05 -.115E-03
   0.201E+02 0.207E+02 -.457E+02   -.224E+02 -.232E+02 0.503E+02   0.222E+01 0.247E+01 -.467E+01   -.944E-04 -.317E-03 0.792E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.105E-03 0.354E-04 -.175E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.855E-04 -.652E-04 0.824E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.171E-03 0.110E-03 -.167E-03
   -.709E+01 0.548E+02 -.744E+00   0.740E+01 -.604E+02 0.646E+00   -.312E+00 0.569E+01 0.945E-01   0.884E-04 0.171E-03 -.644E-04
   0.710E+01 -.548E+02 -.757E+00   -.741E+01 0.605E+02 0.657E+00   0.312E+00 -.569E+01 0.953E-01   -.100E-04 0.639E-04 0.142E-03
   -.709E+01 -.548E+02 -.749E+00   0.740E+01 0.604E+02 0.651E+00   -.312E+00 -.569E+01 0.947E-01   -.822E-04 -.131E-03 -.615E-04
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.605E+02 0.646E+00   0.312E+00 0.569E+01 0.944E-01   0.630E-04 -.197E-03 0.217E-03
   -.117E+02 -.278E+02 0.234E+02   0.123E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.234E-04 0.190E-03 -.114E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.337E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.559E-04 0.145E-03 0.918E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.689E-04 -.189E-03 -.675E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.556E-04 -.134E-04 0.402E-05
   0.360E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.114E-03 0.188E-03 0.192E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.352E+02   0.728E+00 -.464E+01 0.479E+01   0.551E-04 -.942E-05 0.143E-03
   0.360E+01 -.243E+02 0.305E+02   -.287E+01 0.290E+02 -.352E+02   -.728E+00 -.464E+01 0.479E+01   0.171E-03 -.833E-04 0.774E-04
   -.360E+01 0.244E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.108E-03 -.135E-03 0.867E-04
   -.389E+02 0.796E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.512E-04 0.150E-03 -.897E-04
   0.389E+02 -.808E+00 -.191E+02   -.436E+02 0.180E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.110E-03 0.142E-03 0.210E-03
   -.389E+02 -.799E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.707E-04 -.100E-03 -.140E-03
   0.389E+02 0.882E+00 -.190E+02   -.436E+02 -.187E+01 0.236E+02   0.472E+01 0.993E+00 -.457E+01   -.894E-04 -.263E-03 -.244E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.181E-04 0.796E-04 -.160E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.427E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.210E-03 0.190E-03 0.477E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.164E-04 -.152E-03 -.189E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.239E-03 -.629E-04 0.564E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.414E-04 0.881E-04 -.123E-03
   -.157E+02 -.323E+02 -.306E+02   0.153E+02 0.376E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.180E-03 0.173E-03 0.171E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.193E-04 -.442E-04 -.130E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.376E+02 0.352E+02   0.434E+00 0.528E+01 -.467E+01   0.184E-03 -.308E-03 0.154E-03
   -.511E+02 0.315E+00 0.464E+02   0.561E+02 0.143E+00 -.493E+02   -.495E+01 -.463E+00 0.294E+01   -.405E-03 0.926E-03 -.202E-03
   0.511E+02 -.385E+00 0.463E+02   -.560E+02 -.773E-01 -.493E+02   0.495E+01 0.468E+00 0.294E+01   0.407E-04 0.485E-03 0.706E-03
   -.511E+02 -.324E+00 0.463E+02   0.561E+02 -.134E+00 -.493E+02   -.495E+01 0.463E+00 0.294E+01   0.427E-03 -.703E-03 -.236E-03
   0.510E+02 0.442E+00 0.464E+02   -.560E+02 0.185E-01 -.494E+02   0.496E+01 -.467E+00 0.292E+01   -.212E-03 -.774E-03 0.842E-03
   0.140E+03 0.201E+02 0.404E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.234E-03 0.542E-03 -.503E-03
   -.140E+03 -.202E+02 0.400E+01   0.168E+03 0.252E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.671E-03 0.697E-03 0.595E-03
   0.140E+03 -.201E+02 0.403E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.691E-04 -.670E-03 -.363E-03
   -.140E+03 0.202E+02 0.405E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.229E-03 -.819E-03 0.612E-03
   -.309E+02 0.531E+01 -.107E+01   0.303E+02 -.551E+01 0.964E+00   0.627E+00 0.187E+00 0.101E+00   0.378E-02 0.214E-02 0.212E-02
   0.310E+02 -.558E+01 -.111E+01   -.304E+02 0.572E+01 0.998E+00   -.641E+00 -.145E+00 0.115E+00   0.407E-03 0.764E-03 -.286E-02
   -.303E+02 -.498E+01 -.141E+01   0.297E+02 0.514E+01 0.127E+01   0.589E+00 -.151E+00 0.137E+00   -.193E-02 -.144E-02 0.110E-02
   0.310E+02 0.557E+01 -.110E+01   -.304E+02 -.572E+01 0.984E+00   -.642E+00 0.144E+00 0.113E+00   -.442E-03 -.756E-03 -.189E-02
 -----------------------------------------------------------------------------------------------
   0.387E+00 -.253E+00 -.867E+02   -.323E-12 -.528E-12 0.958E-13   -.395E+00 0.243E+00 0.866E+02   0.809E-02 0.696E-02 0.160E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.005624      0.010925      0.003354
      5.85174      4.41008      7.77832         0.007684     -0.001300      0.003196
      7.23227      0.58482      2.05292        -0.009176      0.000101      0.002651
      1.49040      7.06570      7.77832         0.008980      0.000137      0.001996
      1.17849      1.78907      2.03720         0.000210      0.013960      0.005242
      7.54419      5.86146      7.76259         0.001216     -0.006686      0.002635
      5.53982      2.03619      2.03720        -0.002986     -0.005924      0.003248
      3.18285      5.61433      7.76259         0.002963      0.005741      0.001947
      3.88750      5.58035      0.47905        -0.055872      0.029918      0.004191
      4.83517      2.07017      6.20445         0.000624     -0.000793     -0.001244
      8.24884      5.89543      0.47905        -0.003174     -0.003503      0.000118
      0.47384      1.75509      6.20445         0.002223      0.001679     -0.001705
      2.19921      7.04933      0.44383         0.156918     -0.272848      0.115924
      6.52346      0.60869      6.16923        -0.003643      0.000612     -0.000837
      6.56055      4.43396      0.44383        -0.000676     -0.000612     -0.000743
      2.16213      3.21657      6.16923        -0.002554      0.000177     -0.001446
      4.95944      4.93485      3.06032         0.001006     -0.002933     -0.009073
      3.76324      2.71567      8.78572        -0.001398      0.006248     -0.004936
      0.59810      6.54093      3.06032         0.002058      0.003220     -0.004393
      8.12457      1.10959      8.78572        -0.002371     -0.003854     -0.008873
      4.40000      4.87738      5.22096         0.000479     -0.006447      0.000358
      4.32268      2.77314     10.94636         0.000495      0.008140      0.003531
      0.03866      6.59841      5.22096        -0.000229      0.006244      0.003700
      8.68401      1.05212     10.94636        -0.004412     -0.005254     -0.003017
      2.37244      2.12406      1.73943         0.011674     -0.022727     -0.015814
      6.35023      5.52646      7.46483        -0.013578      0.016895     -0.013767
      6.73378      1.70120      1.73943         0.016103      0.015563     -0.013920
      1.98889      5.94933      7.46483        -0.015629     -0.015407     -0.014071
      2.81168      6.04831      0.95156        -0.091310      0.215948     -0.101227
      5.91099      1.60222      6.67695         0.005989      0.007074      0.013116
      7.17302      5.42748      0.95156        -0.001898      0.009603      0.012914
      1.54966      2.22304      6.67695         0.004805     -0.007948      0.013254
      4.70718      4.30298      4.13649        -0.001609      0.013199      0.007973
      4.01549      3.34754      9.86189         0.000231     -0.016050      0.003808
      0.34584      7.17281      4.13649        -0.000696     -0.015128      0.004729
      8.37683      0.47772      9.86189         0.001792      0.016276      0.009831
      2.98832      1.39735      1.17067        -0.002975      0.002674      0.002196
      5.73435      6.25318      6.89606         0.000944     -0.002100      0.001073
      7.34966      2.42791      1.17067        -0.000845     -0.002399      0.001093
      1.37301      5.22261      6.89606         0.000986      0.002200      0.001044
      2.37727      5.57205      1.85315        -0.012785      0.010086     -0.013775
      6.34540      2.07847      7.57855        -0.000208     -0.001151     -0.000476
      6.73861      5.90374      1.85315         0.000447     -0.000869     -0.000348
      1.98406      1.74679      7.57855        -0.000343      0.001084     -0.000503
      4.76269      3.19589      4.11436        -0.000072      0.001075     -0.001321
      3.95998      4.45464      9.83976         0.000069     -0.000910     -0.002345
      0.40136      0.62937      4.11436        -0.000231     -0.000889     -0.001405
      8.32132      7.02115      9.83976         0.000199      0.000951     -0.001332
      0.71609      4.85159      3.46300        -0.001327      0.002752      0.001803
      8.00658      2.79893      9.18840         0.000856     -0.003181      0.001382
      5.07743      6.62420      3.46300        -0.000494     -0.001467      0.001926
      3.64524      1.02633      9.18840         0.000569      0.001179      0.001787
      0.74117      3.15247      3.13074        -0.002544      0.006373      0.006949
      7.98150      4.49805      8.85614         0.002860     -0.007452      0.007894
      5.10251      0.67279      3.13074        -0.002907     -0.007388      0.007657
      3.62016      6.97773      8.85614         0.003805      0.008757      0.007415
      1.38574      3.72703      4.60455        -0.002852      0.002652     -0.006927
      7.33694      3.92350     10.32994         0.003153     -0.002869     -0.007385
      5.74708      0.09823      4.60455        -0.002505     -0.002649     -0.006840
      2.97560      7.55229     10.32994        -0.001577      0.005808      0.000431
      7.95018      4.68042      4.99747         0.003691     -0.003718     -0.001518
      0.77249      2.97011     10.72287        -0.003718      0.003178     -0.001514
      3.58884      6.79537      4.99747         0.003634      0.004150     -0.001383
      5.13383      0.85515     10.72287        -0.003623     -0.004264     -0.001115
      8.13240      3.03149      5.17369        -0.000562      0.006743     -0.003878
      0.59027      4.61903     10.89909         0.000382     -0.006678     -0.004017
      3.77106      0.79377      5.17369        -0.000724     -0.006719     -0.003850
      4.95161      6.85675     10.89909         0.002245      0.009982     -0.005368
      0.63090      3.88174      3.88237         0.009296     -0.005198     -0.000919
      8.09177      3.76879      9.60776        -0.009102      0.005856     -0.001133
      4.99224      7.59405      3.88237         0.009149      0.005107     -0.001640
      3.73043      0.05648      9.60776        -0.006700     -0.006450     -0.007934
      8.04581      3.79255      4.47702        -0.010814     -0.003978      0.003185
      0.67686      3.85797     10.20242         0.010538      0.004339      0.003607
      3.68447      0.03271      4.47702        -0.010468      0.003829      0.003730
      5.03820      7.61781     10.20242         0.010244     -0.005607      0.004092
      4.72373      3.82033      1.26521         0.003987     -0.009765      0.001876
      3.99894      3.83020      6.99060        -0.000835     -0.000753     -0.001577
      0.36239      0.00493      1.26521         0.002960      0.002374     -0.002213
      8.36028      7.64559      6.99060        -0.000420      0.001056     -0.001075
 -----------------------------------------------------------------------------------
    total drift:                                0.000475     -0.002675     -0.158045


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62089205 eV

  energy  without entropy=     -482.63813685  energy(sigma->0) =     -482.62664032

 d Force =-0.3597269E-03[-0.869E-03, 0.150E-03]  d Energy =-0.3586237E-03-0.110E-05
 d Force = 0.1165195E+01[ 0.117E+01, 0.116E+01]  d Ewald  = 0.1165229E+01-0.336E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  17/ 66
  Displacement:        1/  2
  Total:              33/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.89: real time    0.89
     LOOP+:  cpu time   40.42: real time   40.71


----------------------------------------- Iteration   35(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.77: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.86: real time    4.87

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.2511334E-03  (-0.8964918E-01)
 number of electron     312.0020672 magnetization 
 augmentation part       51.5900460 magnetization 

 Broyden mixing:
  rms(total) = 0.22817E-01    rms(broyden)= 0.22695E-01
  rms(prec ) = 0.25803E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.29074319
  -Hartree energ DENC   =    -10132.72078603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33869603
  PAW double counting   =     28135.95047959   -28897.09065661
  entropy T*S    EENTRO =         0.01731725
  eigenvalues    EBANDS =     -2545.21464857
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62114305 eV

  energy without entropy =     -482.63846030  energy(sigma->0) =     -482.62691547


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.42: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.52

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.8125707E-04  (-0.8244048E-03)
 number of electron     312.0020672 magnetization 
 augmentation part       51.5895328 magnetization 

 Broyden mixing:
  rms(total) = 0.11432E-01    rms(broyden)= 0.11418E-01
  rms(prec ) = 0.13123E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5739
  1.5739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.29074319
  -Hartree energ DENC   =    -10133.01982614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35785185
  PAW double counting   =     28141.66435210   -28902.79613864
  entropy T*S    EENTRO =         0.01726167
  eigenvalues    EBANDS =     -2544.94301791
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62106179 eV

  energy without entropy =     -482.63832346  energy(sigma->0) =     -482.62681568


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.62: real time    5.63
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.70: real time    5.72

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.1878891E-03  (-0.1034095E-03)
 number of electron     312.0020672 magnetization 
 augmentation part       51.5888765 magnetization 

 Broyden mixing:
  rms(total) = 0.37694E-02    rms(broyden)= 0.37637E-02
  rms(prec ) = 0.42410E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3969
  0.9462  1.8477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.29074319
  -Hartree energ DENC   =    -10133.16996941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.36671661
  PAW double counting   =     28145.60603155   -28906.74851282
  entropy T*S    EENTRO =         0.01722834
  eigenvalues    EBANDS =     -2544.79082346
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62087390 eV

  energy without entropy =     -482.63810224  energy(sigma->0) =     -482.62661668


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.84: real time    5.85
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.92: real time    6.73

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.6952548E-05  (-0.1999985E-04)
 number of electron     312.0020672 magnetization 
 augmentation part       51.5889234 magnetization 

 Broyden mixing:
  rms(total) = 0.22564E-02    rms(broyden)= 0.22558E-02
  rms(prec ) = 0.25158E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3469
  2.0479  0.9963  0.9963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.29074319
  -Hartree energ DENC   =    -10133.15282394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.36541042
  PAW double counting   =     28146.66205573   -28907.80595444
  entropy T*S    EENTRO =         0.01723405
  eigenvalues    EBANDS =     -2544.80525797
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62088086 eV

  energy without entropy =     -482.63811491  energy(sigma->0) =     -482.62662554


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.62: real time    5.63
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.70: real time    5.72

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1188681E-05  (-0.2601086E-05)
 number of electron     312.0020672 magnetization 
 augmentation part       51.5889699 magnetization 

 Broyden mixing:
  rms(total) = 0.93826E-03    rms(broyden)= 0.93793E-03
  rms(prec ) = 0.10573E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3899
  2.3024  1.2452  1.2452  0.7670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.29074319
  -Hartree energ DENC   =    -10133.14774874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.36506005
  PAW double counting   =     28147.41892332   -28908.56049750
  entropy T*S    EENTRO =         0.01723849
  eigenvalues    EBANDS =     -2544.81231057
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62087967 eV

  energy without entropy =     -482.63811816  energy(sigma->0) =     -482.62662583


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.69: real time    5.69
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.73: real time    5.75

 eigenvalue-minimisations  :  4872
 total energy-change (2. order) :-0.2750453E-06  (-0.4445789E-06)
 number of electron     312.0020672 magnetization 
 augmentation part       51.5889699 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.29074319
  -Hartree energ DENC   =    -10133.15209657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.36528656
  PAW double counting   =     28147.87105842   -28909.01231800
  entropy T*S    EENTRO =         0.01723683
  eigenvalues    EBANDS =     -2544.80850245
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62087994 eV

  energy without entropy =     -482.63811677  energy(sigma->0) =     -482.62662555


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8705
   2-  1s   -505.8693
   3-  1s   -505.8697
   4-  1s   -505.8699
   5-  1s   -506.0312
   6-  1s   -506.0273
   7-  1s   -506.0268
   8-  1s   -506.0273
   9-  1s   -506.0063
  10-  1s   -506.0321
  11-  1s   -506.0318
  12-  1s   -506.0325
  13-  1s   -506.1429
  14-  1s   -506.1471
  15-  1s   -506.1451
  16-  1s   -506.1472
  17-  1s   -505.9716
  18-  1s   -505.9733
  19-  1s   -505.9753
  20-  1s   -505.9761
  21-  1s   -505.9150
  22-  1s   -505.9147
  23-  1s   -505.9170
  24-  1s   -505.9203
  25-  1s   -267.2618
  26-  1s   -267.2574
  27-  1s   -267.2577
  28-  1s   -267.2577
  29-  1s   -267.3485
  30-  1s   -267.3743
  31-  1s   -267.3730
  32-  1s   -267.3745
  33-  1s   -267.2733
  34-  1s   -267.2734
  35-  1s   -267.2758
  36-  1s   -267.2778
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3149
  70-  1s   -378.3145
  71-  1s   -378.3141
  72-  1s   -378.3181
  73-  1s   -376.6142
  74-  1s   -376.6141
  75-  1s   -376.6140
  76-  1s   -376.6138
  77-  1s  -9518.5388  2s  -1151.9829  2p   -997.6332  3s   -123.5673  3p    -77.7647
     
  78-  1s  -9518.5430  2s  -1151.9871  2p   -997.6373  3s   -123.5715  3p    -77.7689
     
  79-  1s  -9518.5498  2s  -1151.9935  2p   -997.6438  3s   -123.5777  3p    -77.7750
     
  80-  1s  -9518.5442  2s  -1151.9882  2p   -997.6385  3s   -123.5725  3p    -77.7699
     

 E-fermi :  -0.6837     XC(G=0):  -8.6683     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0769      2.00000
      2     -22.0334      2.00000
      3     -21.9547      2.00000
      4     -21.9410      2.00000
      5     -21.8725      2.00000
      6     -21.8682      2.00000
      7     -21.8358      2.00000
      8     -21.8235      2.00000
      9     -21.8089      2.00000
     10     -21.7914      2.00000
     11     -21.7856      2.00000
     12     -21.7679      2.00000
     13     -20.0420      2.00000
     14     -20.0349      2.00000
     15     -20.0322      2.00000
     16     -20.0313      2.00000
     17     -19.8491      2.00000
     18     -19.7987      2.00000
     19     -19.6649      2.00000
     20     -19.6560      2.00000
     21     -19.6013      2.00000
     22     -19.5824      2.00000
     23     -19.5564      2.00000
     24     -19.5428      2.00000
     25     -19.5186      2.00000
     26     -19.4689      2.00000
     27     -19.4686      2.00000
     28     -19.4660      2.00000
     29     -14.4698      2.00000
     30     -14.4686      2.00000
     31     -14.4621      2.00000
     32     -14.4611      2.00000
     33      -9.9365      2.00000
     34      -9.8814      2.00000
     35      -9.8623      2.00000
     36      -9.8047      2.00000
     37      -9.7420      2.00000
     38      -9.6709      2.00000
     39      -9.5964      2.00000
     40      -9.5901      2.00000
     41      -9.2701      2.00000
     42      -9.1528      2.00000
     43      -9.1304      2.00000
     44      -9.0389      2.00000
     45      -8.5986      2.00000
     46      -8.5970      2.00000
     47      -8.5917      2.00000
     48      -8.5707      2.00000
     49      -8.5242      2.00000
     50      -8.5223      2.00000
     51      -8.2619      2.00000
     52      -8.2457      2.00000
     53      -8.2318      2.00000
     54      -8.2246      2.00000
     55      -7.8155      2.00000
     56      -7.6464      2.00000
     57      -7.6288      2.00000
     58      -7.6101      2.00000
     59      -7.5386      2.00000
     60      -7.4437      2.00000
     61      -7.4311      2.00000
     62      -7.4208      2.00000
     63      -7.3524      2.00000
     64      -7.3367      2.00000
     65      -7.1532      2.00000
     66      -7.1373      2.00000
     67      -7.1298      2.00000
     68      -7.0495      2.00000
     69      -6.8070      2.00000
     70      -6.7703      2.00000
     71      -6.7395      2.00000
     72      -6.7289      2.00000
     73      -6.6541      2.00000
     74      -6.5497      2.00000
     75      -6.4865      2.00000
     76      -6.3982      2.00000
     77      -6.2664      2.00000
     78      -6.2084      2.00000
     79      -6.1111      2.00000
     80      -6.0842      2.00000
     81      -6.0555      2.00000
     82      -5.9097      2.00000
     83      -5.7580      2.00000
     84      -5.7167      2.00000
     85      -5.6828      2.00000
     86      -5.5996      2.00000
     87      -5.5779      2.00000
     88      -5.5587      2.00000
     89      -5.4968      2.00000
     90      -5.4497      2.00000
     91      -5.4190      2.00000
     92      -5.4033      2.00000
     93      -5.3020      2.00000
     94      -5.2342      2.00000
     95      -5.1438      2.00000
     96      -5.0663      2.00000
     97      -4.9869      2.00000
     98      -4.9594      2.00000
     99      -4.8252      2.00000
    100      -4.7704      2.00000
    101      -4.7552      2.00000
    102      -4.6337      2.00000
    103      -4.5858      2.00000
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    105      -4.5189      2.00000
    106      -4.4826      2.00000
    107      -4.4403      2.00000
    108      -4.4199      2.00000
    109      -4.2613      2.00000
    110      -4.2439      2.00000
    111      -4.2039      2.00000
    112      -4.1357      2.00000
    113      -4.0996      2.00000
    114      -3.8964      2.00000
    115      -3.7726      2.00000
    116      -3.7677      2.00000
    117      -3.7465      2.00000
    118      -3.3499      2.00000
    119      -2.9811      2.00000
    120      -2.8434      2.00000
    121      -2.8096      2.00000
    122      -2.7217      2.00000
    123      -2.6718      2.00000
    124      -2.6609      2.00000
    125      -2.5903      2.00000
    126      -2.5055      2.00000
    127      -2.4769      2.00000
    128      -2.4443      2.00000
    129      -2.3619      2.00000
    130      -2.3132      2.00000
    131      -2.2921      2.00000
    132      -2.2898      2.00000
    133      -2.2032      2.00000
    134      -2.1682      2.00000
    135      -2.1079      2.00000
    136      -2.0874      2.00000
    137      -2.0755      2.00000
    138      -2.0562      2.00000
    139      -1.8704      2.00000
    140      -1.8643      2.00000
    141      -1.8263      2.00000
    142      -1.6531      2.00000
    143      -1.6411      2.00000
    144      -1.6298      2.00000
    145      -1.3534      2.00000
    146      -1.3066      2.00000
    147      -1.3051      2.00000
    148      -1.2425      2.00000
    149      -1.2410      2.00000
    150      -1.2146      2.00000
    151      -1.1651      2.00000
    152      -1.0579      2.00000
    153      -1.0282      2.00001
    154      -0.8159      2.06838
    155      -0.7473      1.87090
    156      -0.6976      1.23228
    157       3.5980      0.00000
    158       3.6376      0.00000
    159       3.6924      0.00000
    160       3.7651      0.00000
    161       3.7836      0.00000
    162       3.8898      0.00000
    163       4.0296      0.00000
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    165       4.1129      0.00000
    166       4.1256      0.00000
    167       4.2122      0.00000
    168       4.3925      0.00000
    169       4.6187      0.00000
    170       5.1036      0.00000
    171       5.7012      0.00000
    172       5.8609      0.00000
    173       6.0737      0.00000
    174       6.1379      0.00000
    175       6.3192      0.00000
    176       6.3977      0.00000
    177       6.5800      0.00000
    178       6.5961      0.00000
    179       6.7134      0.00000
    180       6.7662      0.00000
    181       6.8679      0.00000
    182       7.1124      0.00000
    183       7.1330      0.00000
    184       7.4104      0.00000
    185       7.4686      0.00000
    186       7.6090      0.00000
    187       7.7294      0.00000
    188       7.7443      0.00000
    189       7.8672      0.00000
    190       7.9216      0.00000
    191       8.0120      0.00000
    192       8.2311      0.00000
    193       8.2319      0.00000
    194       8.2637      0.00000
    195       8.3174      0.00000
    196       8.4368      0.00000
    197       8.5584      0.00000
    198       8.7080      0.00000
    199       8.7358      0.00000
    200       8.7643      0.00000
    201       8.9232      0.00000
    202       9.0862      0.00000
    203       9.2587      0.00000
    204       9.2772      0.00000
    205       9.2804      0.00000
    206       9.3800      0.00000
    207       9.4436      0.00000
    208       9.5956      0.00000
    209       9.7439      0.00000
    210       9.7464      0.00000
    211       9.7594      0.00000
    212       9.9026      0.00000
    213       9.9977      0.00000
    214      10.1731      0.00000
    215      10.1808      0.00000
    216      10.1917      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0520      2.00000
      2     -22.0139      2.00000
      3     -21.9879      2.00000
      4     -21.9654      2.00000
      5     -21.8607      2.00000
      6     -21.8544      2.00000
      7     -21.8377      2.00000
      8     -21.8308      2.00000
      9     -21.8075      2.00000
     10     -21.8003      2.00000
     11     -21.7824      2.00000
     12     -21.7721      2.00000
     13     -20.0392      2.00000
     14     -20.0348      2.00000
     15     -20.0338      2.00000
     16     -20.0320      2.00000
     17     -19.8074      2.00000
     18     -19.7642      2.00000
     19     -19.7164      2.00000
     20     -19.6941      2.00000
     21     -19.5804      2.00000
     22     -19.5620      2.00000
     23     -19.5513      2.00000
     24     -19.5423      2.00000
     25     -19.5157      2.00000
     26     -19.4900      2.00000
     27     -19.4741      2.00000
     28     -19.4722      2.00000
     29     -14.4678      2.00000
     30     -14.4665      2.00000
     31     -14.4639      2.00000
     32     -14.4627      2.00000
     33      -9.9201      2.00000
     34      -9.8899      2.00000
     35      -9.8370      2.00000
     36      -9.8090      2.00000
     37      -9.7193      2.00000
     38      -9.6565      2.00000
     39      -9.6424      2.00000
     40      -9.6167      2.00000
     41      -9.2395      2.00000
     42      -9.1817      2.00000
     43      -9.0574      2.00000
     44      -9.0243      2.00000
     45      -8.6125      2.00000
     46      -8.6029      2.00000
     47      -8.5883      2.00000
     48      -8.5781      2.00000
     49      -8.4781      2.00000
     50      -8.4180      2.00000
     51      -8.3005      2.00000
     52      -8.2586      2.00000
     53      -8.2435      2.00000
     54      -8.1912      2.00000
     55      -8.1116      2.00000
     56      -7.9660      2.00000
     57      -7.5927      2.00000
     58      -7.5283      2.00000
     59      -7.4528      2.00000
     60      -7.4202      2.00000
     61      -7.4186      2.00000
     62      -7.3915      2.00000
     63      -7.3873      2.00000
     64      -7.3554      2.00000
     65      -7.1432      2.00000
     66      -7.1303      2.00000
     67      -7.0806      2.00000
     68      -7.0579      2.00000
     69      -6.7846      2.00000
     70      -6.7307      2.00000
     71      -6.6848      2.00000
     72      -6.6371      2.00000
     73      -6.5895      2.00000
     74      -6.5629      2.00000
     75      -6.4230      2.00000
     76      -6.3959      2.00000
     77      -6.3069      2.00000
     78      -6.2474      2.00000
     79      -6.2134      2.00000
     80      -6.1393      2.00000
     81      -5.9845      2.00000
     82      -5.8517      2.00000
     83      -5.8440      2.00000
     84      -5.7284      2.00000
     85      -5.6907      2.00000
     86      -5.6178      2.00000
     87      -5.5843      2.00000
     88      -5.5590      2.00000
     89      -5.5095      2.00000
     90      -5.4926      2.00000
     91      -5.4305      2.00000
     92      -5.4176      2.00000
     93      -5.1961      2.00000
     94      -5.1615      2.00000
     95      -5.1488      2.00000
     96      -5.0752      2.00000
     97      -4.8653      2.00000
     98      -4.8116      2.00000
     99      -4.7862      2.00000
    100      -4.6904      2.00000
    101      -4.6802      2.00000
    102      -4.6276      2.00000
    103      -4.6247      2.00000
    104      -4.5695      2.00000
    105      -4.5656      2.00000
    106      -4.5124      2.00000
    107      -4.4953      2.00000
    108      -4.4382      2.00000
    109      -4.2514      2.00000
    110      -4.2295      2.00000
    111      -4.1595      2.00000
    112      -4.1440      2.00000
    113      -4.1038      2.00000
    114      -4.0452      2.00000
    115      -4.0244      2.00000
    116      -3.9786      2.00000
    117      -3.6300      2.00000
    118      -3.2884      2.00000
    119      -3.2708      2.00000
    120      -3.1062      2.00000
    121      -2.6449      2.00000
    122      -2.6410      2.00000
    123      -2.5916      2.00000
    124      -2.5399      2.00000
    125      -2.4777      2.00000
    126      -2.4317      2.00000
    127      -2.3990      2.00000
    128      -2.3955      2.00000
    129      -2.3103      2.00000
    130      -2.2699      2.00000
    131      -2.2417      2.00000
    132      -2.2007      2.00000
    133      -2.1937      2.00000
    134      -2.1643      2.00000
    135      -2.1449      2.00000
    136      -2.1200      2.00000
    137      -2.0773      2.00000
    138      -2.0130      2.00000
    139      -1.9754      2.00000
    140      -1.8602      2.00000
    141      -1.8554      2.00000
    142      -1.7255      2.00000
    143      -1.6654      2.00000
    144      -1.6589      2.00000
    145      -1.3645      2.00000
    146      -1.2938      2.00000
    147      -1.2861      2.00000
    148      -1.2709      2.00000
    149      -1.1879      2.00000
    150      -1.1799      2.00000
    151      -1.0925      2.00000
    152      -1.0400      2.00001
    153      -0.9931      2.00011
    154      -0.9060      2.00730
    155      -0.8506      2.03978
    156      -0.8224      2.06445
    157       3.6059      0.00000
    158       3.6746      0.00000
    159       3.7531      0.00000
    160       3.8212      0.00000
    161       3.8482      0.00000
    162       3.8739      0.00000
    163       3.9555      0.00000
    164       3.9935      0.00000
    165       4.0914      0.00000
    166       4.1528      0.00000
    167       4.2195      0.00000
    168       4.3338      0.00000
    169       4.8227      0.00000
    170       5.2859      0.00000
    171       5.2943      0.00000
    172       5.6492      0.00000
    173       6.0292      0.00000
    174       6.0915      0.00000
    175       6.2620      0.00000
    176       6.3017      0.00000
    177       6.5865      0.00000
    178       6.6027      0.00000
    179       6.7453      0.00000
    180       6.8535      0.00000
    181       6.9322      0.00000
    182       7.0513      0.00000
    183       7.1390      0.00000
    184       7.2967      0.00000
    185       7.4425      0.00000
    186       7.5841      0.00000
    187       7.6263      0.00000
    188       7.8726      0.00000
    189       7.9652      0.00000
    190       7.9944      0.00000
    191       8.1632      0.00000
    192       8.1973      0.00000
    193       8.3435      0.00000
    194       8.4205      0.00000
    195       8.4659      0.00000
    196       8.5284      0.00000
    197       8.6287      0.00000
    198       8.7011      0.00000
    199       8.7917      0.00000
    200       8.9022      0.00000
    201       9.0013      0.00000
    202       9.1241      0.00000
    203       9.1624      0.00000
    204       9.2256      0.00000
    205       9.2467      0.00000
    206       9.2966      0.00000
    207       9.3230      0.00000
    208       9.5379      0.00000
    209       9.6523      0.00000
    210       9.7167      0.00000
    211       9.9635      0.00000
    212      10.0201      0.00000
    213      10.0663      0.00000
    214      10.0992      0.00000
    215      10.1430      0.00000
    216      10.1585      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0488      2.00000
      2     -22.0189      2.00000
      3     -21.9461      2.00000
      4     -21.9322      2.00000
      5     -21.9014      2.00000
      6     -21.8954      2.00000
      7     -21.8301      2.00000
      8     -21.8245      2.00000
      9     -21.8073      2.00000
     10     -21.8001      2.00000
     11     -21.7898      2.00000
     12     -21.7746      2.00000
     13     -20.0370      2.00000
     14     -20.0338      2.00000
     15     -20.0323      2.00000
     16     -20.0318      2.00000
     17     -19.8170      2.00000
     18     -19.7819      2.00000
     19     -19.6599      2.00000
     20     -19.6499      2.00000
     21     -19.6391      2.00000
     22     -19.6335      2.00000
     23     -19.5353      2.00000
     24     -19.5310      2.00000
     25     -19.4995      2.00000
     26     -19.4788      2.00000
     27     -19.4741      2.00000
     28     -19.4718      2.00000
     29     -14.4676      2.00000
     30     -14.4667      2.00000
     31     -14.4636      2.00000
     32     -14.4629      2.00000
     33      -9.8439      2.00000
     34      -9.7934      2.00000
     35      -9.7729      2.00000
     36      -9.7028      2.00000
     37      -9.6746      2.00000
     38      -9.6382      2.00000
     39      -9.5738      2.00000
     40      -9.5256      2.00000
     41      -9.4225      2.00000
     42      -9.2920      2.00000
     43      -9.2454      2.00000
     44      -9.2044      2.00000
     45      -8.7074      2.00000
     46      -8.6969      2.00000
     47      -8.5783      2.00000
     48      -8.5747      2.00000
     49      -8.4457      2.00000
     50      -8.4297      2.00000
     51      -8.2642      2.00000
     52      -8.2582      2.00000
     53      -8.2117      2.00000
     54      -8.1846      2.00000
     55      -8.0543      2.00000
     56      -7.9392      2.00000
     57      -7.5552      2.00000
     58      -7.5191      2.00000
     59      -7.4898      2.00000
     60      -7.4633      2.00000
     61      -7.4233      2.00000
     62      -7.3800      2.00000
     63      -7.3600      2.00000
     64      -7.3426      2.00000
     65      -7.1019      2.00000
     66      -7.1001      2.00000
     67      -7.0739      2.00000
     68      -7.0380      2.00000
     69      -6.7318      2.00000
     70      -6.6753      2.00000
     71      -6.6714      2.00000
     72      -6.6223      2.00000
     73      -6.5960      2.00000
     74      -6.5839      2.00000
     75      -6.4896      2.00000
     76      -6.4880      2.00000
     77      -6.3056      2.00000
     78      -6.3016      2.00000
     79      -6.2258      2.00000
     80      -6.2194      2.00000
     81      -6.0034      2.00000
     82      -5.9219      2.00000
     83      -5.7790      2.00000
     84      -5.7523      2.00000
     85      -5.6547      2.00000
     86      -5.5976      2.00000
     87      -5.5805      2.00000
     88      -5.5499      2.00000
     89      -5.5135      2.00000
     90      -5.4610      2.00000
     91      -5.4126      2.00000
     92      -5.3737      2.00000
     93      -5.2125      2.00000
     94      -5.1968      2.00000
     95      -5.1009      2.00000
     96      -5.0977      2.00000
     97      -4.8525      2.00000
     98      -4.8313      2.00000
     99      -4.7712      2.00000
    100      -4.7243      2.00000
    101      -4.6769      2.00000
    102      -4.6633      2.00000
    103      -4.6121      2.00000
    104      -4.5626      2.00000
    105      -4.5486      2.00000
    106      -4.5132      2.00000
    107      -4.4856      2.00000
    108      -4.4497      2.00000
    109      -4.2625      2.00000
    110      -4.2411      2.00000
    111      -4.2067      2.00000
    112      -4.2032      2.00000
    113      -4.1599      2.00000
    114      -4.0610      2.00000
    115      -4.0587      2.00000
    116      -4.0022      2.00000
    117      -3.4903      2.00000
    118      -3.2130      2.00000
    119      -3.0635      2.00000
    120      -2.9915      2.00000
    121      -2.6184      2.00000
    122      -2.6132      2.00000
    123      -2.5430      2.00000
    124      -2.5329      2.00000
    125      -2.4465      2.00000
    126      -2.4228      2.00000
    127      -2.4083      2.00000
    128      -2.3035      2.00000
    129      -2.3009      2.00000
    130      -2.2642      2.00000
    131      -2.2502      2.00000
    132      -2.1938      2.00000
    133      -2.1831      2.00000
    134      -2.1652      2.00000
    135      -2.1168      2.00000
    136      -2.1048      2.00000
    137      -2.0176      2.00000
    138      -2.0164      2.00000
    139      -1.9472      2.00000
    140      -1.9212      2.00000
    141      -1.8345      2.00000
    142      -1.8171      2.00000
    143      -1.7745      2.00000
    144      -1.7215      2.00000
    145      -1.4764      2.00000
    146      -1.4475      2.00000
    147      -1.2752      2.00000
    148      -1.2681      2.00000
    149      -1.1789      2.00000
    150      -1.1457      2.00000
    151      -1.0649      2.00000
    152      -1.0288      2.00001
    153      -1.0066      2.00005
    154      -0.8856      2.01503
    155      -0.8646      2.02815
    156      -0.8228      2.06420
    157       3.5531      0.00000
    158       3.5807      0.00000
    159       3.7234      0.00000
    160       3.7602      0.00000
    161       3.8022      0.00000
    162       3.8620      0.00000
    163       3.9282      0.00000
    164       3.9608      0.00000
    165       4.1974      0.00000
    166       4.2109      0.00000
    167       4.2907      0.00000
    168       4.3684      0.00000
    169       4.9100      0.00000
    170       5.3490      0.00000
    171       5.5829      0.00000
    172       5.7680      0.00000
    173       6.0275      0.00000
    174       6.1429      0.00000
    175       6.1575      0.00000
    176       6.3170      0.00000
    177       6.3364      0.00000
    178       6.4089      0.00000
    179       6.5726      0.00000
    180       6.7100      0.00000
    181       6.9487      0.00000
    182       6.9763      0.00000
    183       7.1230      0.00000
    184       7.1956      0.00000
    185       7.6616      0.00000
    186       7.6808      0.00000
    187       7.8115      0.00000
    188       7.9213      0.00000
    189       7.9334      0.00000
    190       8.0568      0.00000
    191       8.0917      0.00000
    192       8.1272      0.00000
    193       8.2223      0.00000
    194       8.2391      0.00000
    195       8.3931      0.00000
    196       8.5060      0.00000
    197       8.5404      0.00000
    198       8.6670      0.00000
    199       8.8136      0.00000
    200       8.8989      0.00000
    201       8.9013      0.00000
    202       9.0834      0.00000
    203       9.1803      0.00000
    204       9.2037      0.00000
    205       9.2537      0.00000
    206       9.4720      0.00000
    207       9.5538      0.00000
    208       9.6825      0.00000
    209       9.7502      0.00000
    210       9.8052      0.00000
    211       9.8837      0.00000
    212       9.9210      0.00000
    213       9.9902      0.00000
    214      10.0894      0.00000
    215      10.1236      0.00000
    216      10.2169      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0299      2.00000
      2     -21.9998      2.00000
      3     -21.9736      2.00000
      4     -21.9557      2.00000
      5     -21.8810      2.00000
      6     -21.8783      2.00000
      7     -21.8429      2.00000
      8     -21.8360      2.00000
      9     -21.8128      2.00000
     10     -21.8019      2.00000
     11     -21.7862      2.00000
     12     -21.7762      2.00000
     13     -20.0358      2.00000
     14     -20.0340      2.00000
     15     -20.0325      2.00000
     16     -20.0318      2.00000
     17     -19.7831      2.00000
     18     -19.7521      2.00000
     19     -19.7046      2.00000
     20     -19.6847      2.00000
     21     -19.6059      2.00000
     22     -19.6023      2.00000
     23     -19.5476      2.00000
     24     -19.5454      2.00000
     25     -19.5064      2.00000
     26     -19.5018      2.00000
     27     -19.4694      2.00000
     28     -19.4648      2.00000
     29     -14.4666      2.00000
     30     -14.4656      2.00000
     31     -14.4644      2.00000
     32     -14.4636      2.00000
     33      -9.8334      2.00000
     34      -9.8051      2.00000
     35      -9.7549      2.00000
     36      -9.7117      2.00000
     37      -9.6381      2.00000
     38      -9.6268      2.00000
     39      -9.5856      2.00000
     40      -9.5582      2.00000
     41      -9.3854      2.00000
     42      -9.2992      2.00000
     43      -9.2661      2.00000
     44      -9.2204      2.00000
     45      -8.7173      2.00000
     46      -8.7071      2.00000
     47      -8.5841      2.00000
     48      -8.5767      2.00000
     49      -8.4119      2.00000
     50      -8.3603      2.00000
     51      -8.3030      2.00000
     52      -8.2773      2.00000
     53      -8.2108      2.00000
     54      -8.1360      2.00000
     55      -8.1131      2.00000
     56      -7.9872      2.00000
     57      -7.5403      2.00000
     58      -7.5212      2.00000
     59      -7.4934      2.00000
     60      -7.4703      2.00000
     61      -7.3995      2.00000
     62      -7.3770      2.00000
     63      -7.3636      2.00000
     64      -7.3454      2.00000
     65      -7.0979      2.00000
     66      -7.0912      2.00000
     67      -7.0768      2.00000
     68      -7.0476      2.00000
     69      -6.7533      2.00000
     70      -6.6885      2.00000
     71      -6.6788      2.00000
     72      -6.6448      2.00000
     73      -6.5749      2.00000
     74      -6.5551      2.00000
     75      -6.4775      2.00000
     76      -6.4298      2.00000
     77      -6.3235      2.00000
     78      -6.3096      2.00000
     79      -6.2456      2.00000
     80      -6.2025      2.00000
     81      -5.9901      2.00000
     82      -5.9275      2.00000
     83      -5.8134      2.00000
     84      -5.7793      2.00000
     85      -5.6423      2.00000
     86      -5.6085      2.00000
     87      -5.5791      2.00000
     88      -5.5440      2.00000
     89      -5.5035      2.00000
     90      -5.4858      2.00000
     91      -5.4177      2.00000
     92      -5.3659      2.00000
     93      -5.2247      2.00000
     94      -5.1647      2.00000
     95      -5.1195      2.00000
     96      -5.1049      2.00000
     97      -4.8883      2.00000
     98      -4.8300      2.00000
     99      -4.7772      2.00000
    100      -4.7383      2.00000
    101      -4.6973      2.00000
    102      -4.6699      2.00000
    103      -4.6254      2.00000
    104      -4.6135      2.00000
    105      -4.5845      2.00000
    106      -4.5150      2.00000
    107      -4.4631      2.00000
    108      -4.4267      2.00000
    109      -4.2669      2.00000
    110      -4.2493      2.00000
    111      -4.2411      2.00000
    112      -4.2172      2.00000
    113      -4.1148      2.00000
    114      -4.0415      2.00000
    115      -4.0118      2.00000
    116      -3.8825      2.00000
    117      -3.3339      2.00000
    118      -3.1312      2.00000
    119      -2.9342      2.00000
    120      -2.8793      2.00000
    121      -2.8038      2.00000
    122      -2.7640      2.00000
    123      -2.6214      2.00000
    124      -2.5359      2.00000
    125      -2.4777      2.00000
    126      -2.4225      2.00000
    127      -2.3660      2.00000
    128      -2.3339      2.00000
    129      -2.2976      2.00000
    130      -2.2730      2.00000
    131      -2.2440      2.00000
    132      -2.2126      2.00000
    133      -2.1748      2.00000
    134      -2.1132      2.00000
    135      -2.0787      2.00000
    136      -2.0486      2.00000
    137      -2.0137      2.00000
    138      -1.9908      2.00000
    139      -1.9605      2.00000
    140      -1.9297      2.00000
    141      -1.8611      2.00000
    142      -1.7999      2.00000
    143      -1.7551      2.00000
    144      -1.7372      2.00000
    145      -1.4821      2.00000
    146      -1.4481      2.00000
    147      -1.3474      2.00000
    148      -1.2890      2.00000
    149      -1.2340      2.00000
    150      -1.1699      2.00000
    151      -1.1339      2.00000
    152      -1.1058      2.00000
    153      -0.9565      2.00079
    154      -0.8920      2.01212
    155      -0.8304      2.05821
    156      -0.7750      2.02730
    157       3.5987      0.00000
    158       3.6471      0.00000
    159       3.7026      0.00000
    160       3.7639      0.00000
    161       3.8291      0.00000
    162       3.8828      0.00000
    163       3.9056      0.00000
    164       3.9492      0.00000
    165       4.1335      0.00000
    166       4.2162      0.00000
    167       4.2615      0.00000
    168       4.3322      0.00000
    169       5.0675      0.00000
    170       5.4342      0.00000
    171       5.5033      0.00000
    172       5.7116      0.00000
    173       5.8460      0.00000
    174       5.9909      0.00000
    175       6.0463      0.00000
    176       6.1650      0.00000
    177       6.3461      0.00000
    178       6.3965      0.00000
    179       6.4609      0.00000
    180       6.6031      0.00000
    181       7.0546      0.00000
    182       7.1058      0.00000
    183       7.2680      0.00000
    184       7.3402      0.00000
    185       7.6653      0.00000
    186       7.7622      0.00000
    187       7.8533      0.00000
    188       7.9505      0.00000
    189       8.0368      0.00000
    190       8.0695      0.00000
    191       8.1399      0.00000
    192       8.2205      0.00000
    193       8.3409      0.00000
    194       8.3694      0.00000
    195       8.4284      0.00000
    196       8.4792      0.00000
    197       8.6130      0.00000
    198       8.6652      0.00000
    199       8.8269      0.00000
    200       8.9435      0.00000
    201       9.0513      0.00000
    202       9.1145      0.00000
    203       9.1676      0.00000
    204       9.2746      0.00000
    205       9.3026      0.00000
    206       9.4141      0.00000
    207       9.5108      0.00000
    208       9.5714      0.00000
    209       9.6609      0.00000
    210       9.7439      0.00000
    211       9.8149      0.00000
    212       9.8994      0.00000
    213       9.9860      0.00000
    214      10.0320      0.00000
    215      10.1079      0.00000
    216      10.1502      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0519      2.00000
      2     -22.0140      2.00000
      3     -21.9879      2.00000
      4     -21.9654      2.00000
      5     -21.8600      2.00000
      6     -21.8551      2.00000
      7     -21.8383      2.00000
      8     -21.8300      2.00000
      9     -21.8074      2.00000
     10     -21.8007      2.00000
     11     -21.7823      2.00000
     12     -21.7721      2.00000
     13     -20.0392      2.00000
     14     -20.0346      2.00000
     15     -20.0338      2.00000
     16     -20.0321      2.00000
     17     -19.8074      2.00000
     18     -19.7642      2.00000
     19     -19.7165      2.00000
     20     -19.6940      2.00000
     21     -19.5803      2.00000
     22     -19.5620      2.00000
     23     -19.5513      2.00000
     24     -19.5424      2.00000
     25     -19.5157      2.00000
     26     -19.4899      2.00000
     27     -19.4742      2.00000
     28     -19.4722      2.00000
     29     -14.4679      2.00000
     30     -14.4665      2.00000
     31     -14.4639      2.00000
     32     -14.4628      2.00000
     33      -9.9202      2.00000
     34      -9.8895      2.00000
     35      -9.8374      2.00000
     36      -9.8088      2.00000
     37      -9.7194      2.00000
     38      -9.6564      2.00000
     39      -9.6419      2.00000
     40      -9.6172      2.00000
     41      -9.2392      2.00000
     42      -9.1819      2.00000
     43      -9.0572      2.00000
     44      -9.0246      2.00000
     45      -8.6123      2.00000
     46      -8.6030      2.00000
     47      -8.5884      2.00000
     48      -8.5780      2.00000
     49      -8.4782      2.00000
     50      -8.4179      2.00000
     51      -8.3000      2.00000
     52      -8.2590      2.00000
     53      -8.2434      2.00000
     54      -8.1913      2.00000
     55      -8.1116      2.00000
     56      -7.9658      2.00000
     57      -7.5927      2.00000
     58      -7.5287      2.00000
     59      -7.4520      2.00000
     60      -7.4210      2.00000
     61      -7.4183      2.00000
     62      -7.3913      2.00000
     63      -7.3876      2.00000
     64      -7.3551      2.00000
     65      -7.1435      2.00000
     66      -7.1302      2.00000
     67      -7.0803      2.00000
     68      -7.0581      2.00000
     69      -6.7843      2.00000
     70      -6.7309      2.00000
     71      -6.6844      2.00000
     72      -6.6374      2.00000
     73      -6.5892      2.00000
     74      -6.5635      2.00000
     75      -6.4227      2.00000
     76      -6.3963      2.00000
     77      -6.3065      2.00000
     78      -6.2473      2.00000
     79      -6.2131      2.00000
     80      -6.1401      2.00000
     81      -5.9849      2.00000
     82      -5.8511      2.00000
     83      -5.8433      2.00000
     84      -5.7298      2.00000
     85      -5.6911      2.00000
     86      -5.6164      2.00000
     87      -5.5841      2.00000
     88      -5.5596      2.00000
     89      -5.5098      2.00000
     90      -5.4926      2.00000
     91      -5.4299      2.00000
     92      -5.4182      2.00000
     93      -5.1951      2.00000
     94      -5.1621      2.00000
     95      -5.1491      2.00000
     96      -5.0750      2.00000
     97      -4.8654      2.00000
     98      -4.8115      2.00000
     99      -4.7863      2.00000
    100      -4.6904      2.00000
    101      -4.6804      2.00000
    102      -4.6271      2.00000
    103      -4.6247      2.00000
    104      -4.5693      2.00000
    105      -4.5656      2.00000
    106      -4.5128      2.00000
    107      -4.4954      2.00000
    108      -4.4381      2.00000
    109      -4.2513      2.00000
    110      -4.2296      2.00000
    111      -4.1597      2.00000
    112      -4.1442      2.00000
    113      -4.1038      2.00000
    114      -4.0452      2.00000
    115      -4.0242      2.00000
    116      -3.9785      2.00000
    117      -3.6298      2.00000
    118      -3.2886      2.00000
    119      -3.2708      2.00000
    120      -3.1063      2.00000
    121      -2.6446      2.00000
    122      -2.6412      2.00000
    123      -2.5920      2.00000
    124      -2.5389      2.00000
    125      -2.4783      2.00000
    126      -2.4320      2.00000
    127      -2.3997      2.00000
    128      -2.3942      2.00000
    129      -2.3100      2.00000
    130      -2.2705      2.00000
    131      -2.2417      2.00000
    132      -2.2009      2.00000
    133      -2.1936      2.00000
    134      -2.1648      2.00000
    135      -2.1443      2.00000
    136      -2.1199      2.00000
    137      -2.0771      2.00000
    138      -2.0135      2.00000
    139      -1.9755      2.00000
    140      -1.8598      2.00000
    141      -1.8550      2.00000
    142      -1.7259      2.00000
    143      -1.6656      2.00000
    144      -1.6586      2.00000
    145      -1.3646      2.00000
    146      -1.2942      2.00000
    147      -1.2860      2.00000
    148      -1.2704      2.00000
    149      -1.1889      2.00000
    150      -1.1795      2.00000
    151      -1.0919      2.00000
    152      -1.0402      2.00001
    153      -0.9930      2.00011
    154      -0.9060      2.00728
    155      -0.8508      2.03968
    156      -0.8224      2.06450
    157       3.6055      0.00000
    158       3.6744      0.00000
    159       3.7561      0.00000
    160       3.8174      0.00000
    161       3.8492      0.00000
    162       3.8744      0.00000
    163       3.9555      0.00000
    164       3.9930      0.00000
    165       4.0918      0.00000
    166       4.1530      0.00000
    167       4.2193      0.00000
    168       4.3338      0.00000
    169       4.8227      0.00000
    170       5.2861      0.00000
    171       5.2943      0.00000
    172       5.6493      0.00000
    173       6.0300      0.00000
    174       6.0909      0.00000
    175       6.2613      0.00000
    176       6.3010      0.00000
    177       6.5858      0.00000
    178       6.6037      0.00000
    179       6.7457      0.00000
    180       6.8537      0.00000
    181       6.9320      0.00000
    182       7.0516      0.00000
    183       7.1399      0.00000
    184       7.2960      0.00000
    185       7.4424      0.00000
    186       7.5839      0.00000
    187       7.6259      0.00000
    188       7.8731      0.00000
    189       7.9654      0.00000
    190       7.9944      0.00000
    191       8.1636      0.00000
    192       8.1970      0.00000
    193       8.3440      0.00000
    194       8.4207      0.00000
    195       8.4649      0.00000
    196       8.5285      0.00000
    197       8.6288      0.00000
    198       8.7012      0.00000
    199       8.7915      0.00000
    200       8.9015      0.00000
    201       9.0017      0.00000
    202       9.1252      0.00000
    203       9.1622      0.00000
    204       9.2226      0.00000
    205       9.2463      0.00000
    206       9.2980      0.00000
    207       9.3231      0.00000
    208       9.5391      0.00000
    209       9.6525      0.00000
    210       9.7173      0.00000
    211       9.9631      0.00000
    212      10.0190      0.00000
    213      10.0672      0.00000
    214      10.0990      0.00000
    215      10.1422      0.00000
    216      10.1583      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0281      2.00000
      2     -22.0031      2.00000
      3     -21.9708      2.00000
      4     -21.9581      2.00000
      5     -21.8791      2.00000
      6     -21.8770      2.00000
      7     -21.8455      2.00000
      8     -21.8360      2.00000
      9     -21.8125      2.00000
     10     -21.8020      2.00000
     11     -21.7857      2.00000
     12     -21.7765      2.00000
     13     -20.0358      2.00000
     14     -20.0338      2.00000
     15     -20.0327      2.00000
     16     -20.0317      2.00000
     17     -19.7817      2.00000
     18     -19.7544      2.00000
     19     -19.7024      2.00000
     20     -19.6872      2.00000
     21     -19.6032      2.00000
     22     -19.6024      2.00000
     23     -19.5491      2.00000
     24     -19.5454      2.00000
     25     -19.5073      2.00000
     26     -19.5011      2.00000
     27     -19.4695      2.00000
     28     -19.4644      2.00000
     29     -14.4666      2.00000
     30     -14.4656      2.00000
     31     -14.4643      2.00000
     32     -14.4636      2.00000
     33      -9.8341      2.00000
     34      -9.8043      2.00000
     35      -9.7552      2.00000
     36      -9.7121      2.00000
     37      -9.6374      2.00000
     38      -9.6266      2.00000
     39      -9.5854      2.00000
     40      -9.5589      2.00000
     41      -9.3853      2.00000
     42      -9.2993      2.00000
     43      -9.2659      2.00000
     44      -9.2204      2.00000
     45      -8.7186      2.00000
     46      -8.7057      2.00000
     47      -8.5851      2.00000
     48      -8.5758      2.00000
     49      -8.4117      2.00000
     50      -8.3609      2.00000
     51      -8.3023      2.00000
     52      -8.2771      2.00000
     53      -8.2106      2.00000
     54      -8.1355      2.00000
     55      -8.1136      2.00000
     56      -7.9890      2.00000
     57      -7.5391      2.00000
     58      -7.5206      2.00000
     59      -7.4934      2.00000
     60      -7.4712      2.00000
     61      -7.3990      2.00000
     62      -7.3767      2.00000
     63      -7.3641      2.00000
     64      -7.3450      2.00000
     65      -7.0978      2.00000
     66      -7.0917      2.00000
     67      -7.0765      2.00000
     68      -7.0477      2.00000
     69      -6.7526      2.00000
     70      -6.6890      2.00000
     71      -6.6786      2.00000
     72      -6.6458      2.00000
     73      -6.5748      2.00000
     74      -6.5549      2.00000
     75      -6.4776      2.00000
     76      -6.4304      2.00000
     77      -6.3232      2.00000
     78      -6.3091      2.00000
     79      -6.2462      2.00000
     80      -6.2024      2.00000
     81      -5.9892      2.00000
     82      -5.9283      2.00000
     83      -5.8114      2.00000
     84      -5.7805      2.00000
     85      -5.6439      2.00000
     86      -5.6095      2.00000
     87      -5.5771      2.00000
     88      -5.5417      2.00000
     89      -5.5058      2.00000
     90      -5.4855      2.00000
     91      -5.4178      2.00000
     92      -5.3662      2.00000
     93      -5.2243      2.00000
     94      -5.1643      2.00000
     95      -5.1198      2.00000
     96      -5.1053      2.00000
     97      -4.8889      2.00000
     98      -4.8297      2.00000
     99      -4.7768      2.00000
    100      -4.7398      2.00000
    101      -4.6969      2.00000
    102      -4.6691      2.00000
    103      -4.6266      2.00000
    104      -4.6133      2.00000
    105      -4.5843      2.00000
    106      -4.5144      2.00000
    107      -4.4633      2.00000
    108      -4.4269      2.00000
    109      -4.2667      2.00000
    110      -4.2487      2.00000
    111      -4.2411      2.00000
    112      -4.2165      2.00000
    113      -4.1164      2.00000
    114      -4.0413      2.00000
    115      -4.0111      2.00000
    116      -3.8822      2.00000
    117      -3.3334      2.00000
    118      -3.1312      2.00000
    119      -2.9348      2.00000
    120      -2.8809      2.00000
    121      -2.8038      2.00000
    122      -2.7637      2.00000
    123      -2.6222      2.00000
    124      -2.5342      2.00000
    125      -2.4782      2.00000
    126      -2.4232      2.00000
    127      -2.3656      2.00000
    128      -2.3341      2.00000
    129      -2.2972      2.00000
    130      -2.2730      2.00000
    131      -2.2433      2.00000
    132      -2.2125      2.00000
    133      -2.1755      2.00000
    134      -2.1125      2.00000
    135      -2.0785      2.00000
    136      -2.0478      2.00000
    137      -2.0137      2.00000
    138      -1.9916      2.00000
    139      -1.9599      2.00000
    140      -1.9284      2.00000
    141      -1.8614      2.00000
    142      -1.8005      2.00000
    143      -1.7546      2.00000
    144      -1.7390      2.00000
    145      -1.4826      2.00000
    146      -1.4482      2.00000
    147      -1.3480      2.00000
    148      -1.2884      2.00000
    149      -1.2340      2.00000
    150      -1.1697      2.00000
    151      -1.1340      2.00000
    152      -1.1052      2.00000
    153      -0.9558      2.00082
    154      -0.8931      2.01168
    155      -0.8305      2.05813
    156      -0.7747      2.02618
    157       3.5997      0.00000
    158       3.6429      0.00000
    159       3.7085      0.00000
    160       3.7631      0.00000
    161       3.8276      0.00000
    162       3.8774      0.00000
    163       3.9120      0.00000
    164       3.9481      0.00000
    165       4.1312      0.00000
    166       4.2156      0.00000
    167       4.2654      0.00000
    168       4.3307      0.00000
    169       5.0671      0.00000
    170       5.4352      0.00000
    171       5.5028      0.00000
    172       5.7117      0.00000
    173       5.8470      0.00000
    174       5.9892      0.00000
    175       6.0468      0.00000
    176       6.1660      0.00000
    177       6.3454      0.00000
    178       6.3966      0.00000
    179       6.4598      0.00000
    180       6.6037      0.00000
    181       7.0559      0.00000
    182       7.1061      0.00000
    183       7.2669      0.00000
    184       7.3394      0.00000
    185       7.6650      0.00000
    186       7.7632      0.00000
    187       7.8518      0.00000
    188       7.9519      0.00000
    189       8.0362      0.00000
    190       8.0687      0.00000
    191       8.1399      0.00000
    192       8.2214      0.00000
    193       8.3418      0.00000
    194       8.3695      0.00000
    195       8.4283      0.00000
    196       8.4791      0.00000
    197       8.6125      0.00000
    198       8.6651      0.00000
    199       8.8258      0.00000
    200       8.9428      0.00000
    201       9.0533      0.00000
    202       9.1139      0.00000
    203       9.1679      0.00000
    204       9.2751      0.00000
    205       9.3025      0.00000
    206       9.4126      0.00000
    207       9.5101      0.00000
    208       9.5713      0.00000
    209       9.6614      0.00000
    210       9.7455      0.00000
    211       9.8149      0.00000
    212       9.8987      0.00000
    213       9.9868      0.00000
    214      10.0329      0.00000
    215      10.1089      0.00000
    216      10.1488      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0487      2.00000
      2     -22.0192      2.00000
      3     -21.9460      2.00000
      4     -21.9321      2.00000
      5     -21.9013      2.00000
      6     -21.8952      2.00000
      7     -21.8310      2.00000
      8     -21.8241      2.00000
      9     -21.8074      2.00000
     10     -21.7999      2.00000
     11     -21.7895      2.00000
     12     -21.7748      2.00000
     13     -20.0371      2.00000
     14     -20.0333      2.00000
     15     -20.0325      2.00000
     16     -20.0319      2.00000
     17     -19.8169      2.00000
     18     -19.7821      2.00000
     19     -19.6598      2.00000
     20     -19.6496      2.00000
     21     -19.6390      2.00000
     22     -19.6340      2.00000
     23     -19.5350      2.00000
     24     -19.5312      2.00000
     25     -19.4993      2.00000
     26     -19.4789      2.00000
     27     -19.4741      2.00000
     28     -19.4718      2.00000
     29     -14.4676      2.00000
     30     -14.4667      2.00000
     31     -14.4635      2.00000
     32     -14.4629      2.00000
     33      -9.8445      2.00000
     34      -9.7926      2.00000
     35      -9.7714      2.00000
     36      -9.7055      2.00000
     37      -9.6746      2.00000
     38      -9.6383      2.00000
     39      -9.5724      2.00000
     40      -9.5260      2.00000
     41      -9.4223      2.00000
     42      -9.2920      2.00000
     43      -9.2453      2.00000
     44      -9.2046      2.00000
     45      -8.7075      2.00000
     46      -8.6967      2.00000
     47      -8.5782      2.00000
     48      -8.5749      2.00000
     49      -8.4455      2.00000
     50      -8.4299      2.00000
     51      -8.2641      2.00000
     52      -8.2587      2.00000
     53      -8.2117      2.00000
     54      -8.1840      2.00000
     55      -8.0544      2.00000
     56      -7.9392      2.00000
     57      -7.5547      2.00000
     58      -7.5194      2.00000
     59      -7.4900      2.00000
     60      -7.4628      2.00000
     61      -7.4237      2.00000
     62      -7.3803      2.00000
     63      -7.3594      2.00000
     64      -7.3433      2.00000
     65      -7.1022      2.00000
     66      -7.0999      2.00000
     67      -7.0731      2.00000
     68      -7.0385      2.00000
     69      -6.7316      2.00000
     70      -6.6754      2.00000
     71      -6.6713      2.00000
     72      -6.6223      2.00000
     73      -6.5966      2.00000
     74      -6.5840      2.00000
     75      -6.4895      2.00000
     76      -6.4874      2.00000
     77      -6.3058      2.00000
     78      -6.3015      2.00000
     79      -6.2260      2.00000
     80      -6.2193      2.00000
     81      -6.0036      2.00000
     82      -5.9214      2.00000
     83      -5.7800      2.00000
     84      -5.7518      2.00000
     85      -5.6567      2.00000
     86      -5.5930      2.00000
     87      -5.5844      2.00000
     88      -5.5495      2.00000
     89      -5.5115      2.00000
     90      -5.4621      2.00000
     91      -5.4124      2.00000
     92      -5.3736      2.00000
     93      -5.2128      2.00000
     94      -5.1970      2.00000
     95      -5.1005      2.00000
     96      -5.0980      2.00000
     97      -4.8530      2.00000
     98      -4.8305      2.00000
     99      -4.7717      2.00000
    100      -4.7238      2.00000
    101      -4.6767      2.00000
    102      -4.6630      2.00000
    103      -4.6135      2.00000
    104      -4.5616      2.00000
    105      -4.5488      2.00000
    106      -4.5131      2.00000
    107      -4.4861      2.00000
    108      -4.4497      2.00000
    109      -4.2619      2.00000
    110      -4.2414      2.00000
    111      -4.2073      2.00000
    112      -4.2023      2.00000
    113      -4.1605      2.00000
    114      -4.0608      2.00000
    115      -4.0587      2.00000
    116      -4.0022      2.00000
    117      -3.4907      2.00000
    118      -3.2125      2.00000
    119      -3.0633      2.00000
    120      -2.9918      2.00000
    121      -2.6186      2.00000
    122      -2.6120      2.00000
    123      -2.5432      2.00000
    124      -2.5332      2.00000
    125      -2.4465      2.00000
    126      -2.4232      2.00000
    127      -2.4091      2.00000
    128      -2.3038      2.00000
    129      -2.3018      2.00000
    130      -2.2633      2.00000
    131      -2.2494      2.00000
    132      -2.1939      2.00000
    133      -2.1840      2.00000
    134      -2.1634      2.00000
    135      -2.1171      2.00000
    136      -2.1047      2.00000
    137      -2.0181      2.00000
    138      -2.0170      2.00000
    139      -1.9458      2.00000
    140      -1.9209      2.00000
    141      -1.8357      2.00000
    142      -1.8173      2.00000
    143      -1.7742      2.00000
    144      -1.7214      2.00000
    145      -1.4768      2.00000
    146      -1.4469      2.00000
    147      -1.2754      2.00000
    148      -1.2676      2.00000
    149      -1.1792      2.00000
    150      -1.1454      2.00000
    151      -1.0650      2.00000
    152      -1.0289      2.00001
    153      -1.0070      2.00005
    154      -0.8855      2.01507
    155      -0.8640      2.02865
    156      -0.8233      2.06382
    157       3.5529      0.00000
    158       3.5809      0.00000
    159       3.7218      0.00000
    160       3.7625      0.00000
    161       3.8034      0.00000
    162       3.8609      0.00000
    163       3.9240      0.00000
    164       3.9640      0.00000
    165       4.1996      0.00000
    166       4.2092      0.00000
    167       4.2904      0.00000
    168       4.3684      0.00000
    169       4.9100      0.00000
    170       5.3489      0.00000
    171       5.5830      0.00000
    172       5.7682      0.00000
    173       6.0273      0.00000
    174       6.1436      0.00000
    175       6.1567      0.00000
    176       6.3168      0.00000
    177       6.3346      0.00000
    178       6.4107      0.00000
    179       6.5728      0.00000
    180       6.7103      0.00000
    181       6.9488      0.00000
    182       6.9748      0.00000
    183       7.1228      0.00000
    184       7.1972      0.00000
    185       7.6625      0.00000
    186       7.6804      0.00000
    187       7.8107      0.00000
    188       7.9210      0.00000
    189       7.9343      0.00000
    190       8.0565      0.00000
    191       8.0914      0.00000
    192       8.1275      0.00000
    193       8.2216      0.00000
    194       8.2389      0.00000
    195       8.3927      0.00000
    196       8.5068      0.00000
    197       8.5409      0.00000
    198       8.6672      0.00000
    199       8.8133      0.00000
    200       8.8979      0.00000
    201       8.9007      0.00000
    202       9.0840      0.00000
    203       9.1810      0.00000
    204       9.2049      0.00000
    205       9.2526      0.00000
    206       9.4717      0.00000
    207       9.5544      0.00000
    208       9.6829      0.00000
    209       9.7502      0.00000
    210       9.8041      0.00000
    211       9.8845      0.00000
    212       9.9222      0.00000
    213       9.9905      0.00000
    214      10.0876      0.00000
    215      10.1241      0.00000
    216      10.2177      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0277      2.00000
      2     -22.0039      2.00000
      3     -21.9705      2.00000
      4     -21.9579      2.00000
      5     -21.8794      2.00000
      6     -21.8770      2.00000
      7     -21.8439      2.00000
      8     -21.8375      2.00000
      9     -21.8127      2.00000
     10     -21.8017      2.00000
     11     -21.7855      2.00000
     12     -21.7768      2.00000
     13     -20.0360      2.00000
     14     -20.0337      2.00000
     15     -20.0326      2.00000
     16     -20.0319      2.00000
     17     -19.7815      2.00000
     18     -19.7547      2.00000
     19     -19.7022      2.00000
     20     -19.6874      2.00000
     21     -19.6034      2.00000
     22     -19.6023      2.00000
     23     -19.5487      2.00000
     24     -19.5457      2.00000
     25     -19.5072      2.00000
     26     -19.5012      2.00000
     27     -19.4695      2.00000
     28     -19.4645      2.00000
     29     -14.4666      2.00000
     30     -14.4656      2.00000
     31     -14.4643      2.00000
     32     -14.4636      2.00000
     33      -9.8349      2.00000
     34      -9.8036      2.00000
     35      -9.7523      2.00000
     36      -9.7154      2.00000
     37      -9.6377      2.00000
     38      -9.6265      2.00000
     39      -9.5844      2.00000
     40      -9.5592      2.00000
     41      -9.3851      2.00000
     42      -9.2988      2.00000
     43      -9.2659      2.00000
     44      -9.2208      2.00000
     45      -8.7187      2.00000
     46      -8.7055      2.00000
     47      -8.5850      2.00000
     48      -8.5760      2.00000
     49      -8.4121      2.00000
     50      -8.3602      2.00000
     51      -8.3029      2.00000
     52      -8.2770      2.00000
     53      -8.2103      2.00000
     54      -8.1352      2.00000
     55      -8.1143      2.00000
     56      -7.9887      2.00000
     57      -7.5391      2.00000
     58      -7.5197      2.00000
     59      -7.4938      2.00000
     60      -7.4712      2.00000
     61      -7.3994      2.00000
     62      -7.3766      2.00000
     63      -7.3637      2.00000
     64      -7.3459      2.00000
     65      -7.0981      2.00000
     66      -7.0911      2.00000
     67      -7.0761      2.00000
     68      -7.0481      2.00000
     69      -6.7530      2.00000
     70      -6.6894      2.00000
     71      -6.6781      2.00000
     72      -6.6451      2.00000
     73      -6.5752      2.00000
     74      -6.5549      2.00000
     75      -6.4770      2.00000
     76      -6.4309      2.00000
     77      -6.3229      2.00000
     78      -6.3096      2.00000
     79      -6.2456      2.00000
     80      -6.2026      2.00000
     81      -5.9897      2.00000
     82      -5.9281      2.00000
     83      -5.8119      2.00000
     84      -5.7803      2.00000
     85      -5.6422      2.00000
     86      -5.6144      2.00000
     87      -5.5743      2.00000
     88      -5.5399      2.00000
     89      -5.5059      2.00000
     90      -5.4868      2.00000
     91      -5.4177      2.00000
     92      -5.3660      2.00000
     93      -5.2239      2.00000
     94      -5.1644      2.00000
     95      -5.1195      2.00000
     96      -5.1058      2.00000
     97      -4.8888      2.00000
     98      -4.8306      2.00000
     99      -4.7758      2.00000
    100      -4.7394      2.00000
    101      -4.6970      2.00000
    102      -4.6696      2.00000
    103      -4.6265      2.00000
    104      -4.6136      2.00000
    105      -4.5840      2.00000
    106      -4.5144      2.00000
    107      -4.4635      2.00000
    108      -4.4270      2.00000
    109      -4.2660      2.00000
    110      -4.2481      2.00000
    111      -4.2417      2.00000
    112      -4.2169      2.00000
    113      -4.1164      2.00000
    114      -4.0411      2.00000
    115      -4.0114      2.00000
    116      -3.8821      2.00000
    117      -3.3338      2.00000
    118      -3.1303      2.00000
    119      -2.9353      2.00000
    120      -2.8803      2.00000
    121      -2.8040      2.00000
    122      -2.7636      2.00000
    123      -2.6223      2.00000
    124      -2.5355      2.00000
    125      -2.4779      2.00000
    126      -2.4232      2.00000
    127      -2.3657      2.00000
    128      -2.3327      2.00000
    129      -2.2972      2.00000
    130      -2.2740      2.00000
    131      -2.2436      2.00000
    132      -2.2126      2.00000
    133      -2.1746      2.00000
    134      -2.1132      2.00000
    135      -2.0782      2.00000
    136      -2.0485      2.00000
    137      -2.0131      2.00000
    138      -1.9914      2.00000
    139      -1.9611      2.00000
    140      -1.9276      2.00000
    141      -1.8610      2.00000
    142      -1.8006      2.00000
    143      -1.7546      2.00000
    144      -1.7394      2.00000
    145      -1.4828      2.00000
    146      -1.4476      2.00000
    147      -1.3483      2.00000
    148      -1.2879      2.00000
    149      -1.2340      2.00000
    150      -1.1694      2.00000
    151      -1.1352      2.00000
    152      -1.1053      2.00000
    153      -0.9550      2.00085
    154      -0.8924      2.01194
    155      -0.8312      2.05747
    156      -0.7748      2.02641
    157       3.5998      0.00000
    158       3.6438      0.00000
    159       3.7063      0.00000
    160       3.7633      0.00000
    161       3.8308      0.00000
    162       3.8797      0.00000
    163       3.9051      0.00000
    164       3.9492      0.00000
    165       4.1345      0.00000
    166       4.2152      0.00000
    167       4.2625      0.00000
    168       4.3320      0.00000
    169       5.0672      0.00000
    170       5.4354      0.00000
    171       5.5023      0.00000
    172       5.7115      0.00000
    173       5.8467      0.00000
    174       5.9911      0.00000
    175       6.0465      0.00000
    176       6.1655      0.00000
    177       6.3450      0.00000
    178       6.3955      0.00000
    179       6.4611      0.00000
    180       6.6035      0.00000
    181       7.0558      0.00000
    182       7.1048      0.00000
    183       7.2686      0.00000
    184       7.3396      0.00000
    185       7.6645      0.00000
    186       7.7629      0.00000
    187       7.8535      0.00000
    188       7.9507      0.00000
    189       8.0366      0.00000
    190       8.0689      0.00000
    191       8.1412      0.00000
    192       8.2206      0.00000
    193       8.3409      0.00000
    194       8.3690      0.00000
    195       8.4283      0.00000
    196       8.4782      0.00000
    197       8.6128      0.00000
    198       8.6649      0.00000
    199       8.8264      0.00000
    200       8.9438      0.00000
    201       9.0526      0.00000
    202       9.1138      0.00000
    203       9.1676      0.00000
    204       9.2752      0.00000
    205       9.3044      0.00000
    206       9.4120      0.00000
    207       9.5099      0.00000
    208       9.5722      0.00000
    209       9.6609      0.00000
    210       9.7462      0.00000
    211       9.8141      0.00000
    212       9.8986      0.00000
    213       9.9851      0.00000
    214      10.0327      0.00000
    215      10.1070      0.00000
    216      10.1517      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0297      2.00000
      2     -22.0001      2.00000
      3     -21.9738      2.00000
      4     -21.9553      2.00000
      5     -21.8825      2.00000
      6     -21.8767      2.00000
      7     -21.8434      2.00000
      8     -21.8357      2.00000
      9     -21.8128      2.00000
     10     -21.8019      2.00000
     11     -21.7861      2.00000
     12     -21.7763      2.00000
     13     -20.0360      2.00000
     14     -20.0337      2.00000
     15     -20.0325      2.00000
     16     -20.0320      2.00000
     17     -19.7830      2.00000
     18     -19.7523      2.00000
     19     -19.7048      2.00000
     20     -19.6844      2.00000
     21     -19.6062      2.00000
     22     -19.6020      2.00000
     23     -19.5479      2.00000
     24     -19.5451      2.00000
     25     -19.5063      2.00000
     26     -19.5019      2.00000
     27     -19.4694      2.00000
     28     -19.4647      2.00000
     29     -14.4666      2.00000
     30     -14.4656      2.00000
     31     -14.4643      2.00000
     32     -14.4636      2.00000
     33      -9.8348      2.00000
     34      -9.8030      2.00000
     35      -9.7535      2.00000
     36      -9.7145      2.00000
     37      -9.6383      2.00000
     38      -9.6268      2.00000
     39      -9.5848      2.00000
     40      -9.5586      2.00000
     41      -9.3846      2.00000
     42      -9.2991      2.00000
     43      -9.2662      2.00000
     44      -9.2207      2.00000
     45      -8.7173      2.00000
     46      -8.7071      2.00000
     47      -8.5844      2.00000
     48      -8.5767      2.00000
     49      -8.4121      2.00000
     50      -8.3599      2.00000
     51      -8.3028      2.00000
     52      -8.2771      2.00000
     53      -8.2111      2.00000
     54      -8.1358      2.00000
     55      -8.1135      2.00000
     56      -7.9871      2.00000
     57      -7.5402      2.00000
     58      -7.5201      2.00000
     59      -7.4943      2.00000
     60      -7.4707      2.00000
     61      -7.3999      2.00000
     62      -7.3761      2.00000
     63      -7.3643      2.00000
     64      -7.3453      2.00000
     65      -7.0984      2.00000
     66      -7.0909      2.00000
     67      -7.0760      2.00000
     68      -7.0480      2.00000
     69      -6.7533      2.00000
     70      -6.6890      2.00000
     71      -6.6780      2.00000
     72      -6.6452      2.00000
     73      -6.5745      2.00000
     74      -6.5551      2.00000
     75      -6.4773      2.00000
     76      -6.4297      2.00000
     77      -6.3226      2.00000
     78      -6.3107      2.00000
     79      -6.2458      2.00000
     80      -6.2026      2.00000
     81      -5.9905      2.00000
     82      -5.9270      2.00000
     83      -5.8140      2.00000
     84      -5.7791      2.00000
     85      -5.6432      2.00000
     86      -5.6103      2.00000
     87      -5.5758      2.00000
     88      -5.5429      2.00000
     89      -5.5049      2.00000
     90      -5.4855      2.00000
     91      -5.4180      2.00000
     92      -5.3661      2.00000
     93      -5.2239      2.00000
     94      -5.1652      2.00000
     95      -5.1197      2.00000
     96      -5.1050      2.00000
     97      -4.8880      2.00000
     98      -4.8305      2.00000
     99      -4.7765      2.00000
    100      -4.7377      2.00000
    101      -4.6975      2.00000
    102      -4.6703      2.00000
    103      -4.6257      2.00000
    104      -4.6142      2.00000
    105      -4.5838      2.00000
    106      -4.5153      2.00000
    107      -4.4632      2.00000
    108      -4.4267      2.00000
    109      -4.2663      2.00000
    110      -4.2488      2.00000
    111      -4.2415      2.00000
    112      -4.2176      2.00000
    113      -4.1152      2.00000
    114      -4.0417      2.00000
    115      -4.0118      2.00000
    116      -3.8820      2.00000
    117      -3.3344      2.00000
    118      -3.1305      2.00000
    119      -2.9335      2.00000
    120      -2.8799      2.00000
    121      -2.8040      2.00000
    122      -2.7637      2.00000
    123      -2.6228      2.00000
    124      -2.5349      2.00000
    125      -2.4781      2.00000
    126      -2.4223      2.00000
    127      -2.3655      2.00000
    128      -2.3342      2.00000
    129      -2.2977      2.00000
    130      -2.2732      2.00000
    131      -2.2437      2.00000
    132      -2.2127      2.00000
    133      -2.1749      2.00000
    134      -2.1132      2.00000
    135      -2.0782      2.00000
    136      -2.0497      2.00000
    137      -2.0134      2.00000
    138      -1.9910      2.00000
    139      -1.9612      2.00000
    140      -1.9285      2.00000
    141      -1.8616      2.00000
    142      -1.7991      2.00000
    143      -1.7543      2.00000
    144      -1.7385      2.00000
    145      -1.4819      2.00000
    146      -1.4486      2.00000
    147      -1.3470      2.00000
    148      -1.2891      2.00000
    149      -1.2336      2.00000
    150      -1.1696      2.00000
    151      -1.1346      2.00000
    152      -1.1061      2.00000
    153      -0.9558      2.00081
    154      -0.8920      2.01209
    155      -0.8306      2.05802
    156      -0.7750      2.02736
    157       3.5990      0.00000
    158       3.6452      0.00000
    159       3.7045      0.00000
    160       3.7662      0.00000
    161       3.8274      0.00000
    162       3.8754      0.00000
    163       3.9120      0.00000
    164       3.9493      0.00000
    165       4.1326      0.00000
    166       4.2158      0.00000
    167       4.2632      0.00000
    168       4.3313      0.00000
    169       5.0676      0.00000
    170       5.4345      0.00000
    171       5.5026      0.00000
    172       5.7117      0.00000
    173       5.8463      0.00000
    174       5.9915      0.00000
    175       6.0457      0.00000
    176       6.1663      0.00000
    177       6.3442      0.00000
    178       6.3956      0.00000
    179       6.4615      0.00000
    180       6.6031      0.00000
    181       7.0566      0.00000
    182       7.1057      0.00000
    183       7.2677      0.00000
    184       7.3396      0.00000
    185       7.6643      0.00000
    186       7.7632      0.00000
    187       7.8528      0.00000
    188       7.9510      0.00000
    189       8.0361      0.00000
    190       8.0698      0.00000
    191       8.1407      0.00000
    192       8.2216      0.00000
    193       8.3407      0.00000
    194       8.3686      0.00000
    195       8.4279      0.00000
    196       8.4784      0.00000
    197       8.6129      0.00000
    198       8.6653      0.00000
    199       8.8269      0.00000
    200       8.9432      0.00000
    201       9.0509      0.00000
    202       9.1144      0.00000
    203       9.1679      0.00000
    204       9.2750      0.00000
    205       9.3054      0.00000
    206       9.4112      0.00000
    207       9.5096      0.00000
    208       9.5725      0.00000
    209       9.6618      0.00000
    210       9.7454      0.00000
    211       9.8137      0.00000
    212       9.8986      0.00000
    213       9.9848      0.00000
    214      10.0333      0.00000
    215      10.1079      0.00000
    216      10.1511      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.512  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.563   0.000   5.135
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.571   3.565   0.000   5.135
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.128
 17        1.570   3.561   0.000   5.131
 18        1.570   3.562   0.000   5.132
 19        1.570   3.561   0.000   5.131
 20        1.570   3.561   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.875   1.713   0.000   2.588
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.629   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.756   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.685
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.945 131.276  39.663 249.884

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.53: real time    7.53
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.46186 -2964.95883 -3818.95279    -2.41237    -0.88707     1.41391
  Hartree  3196.72737  3661.26012  3275.15513    -1.54227    -0.29513     0.60128
  E(xc)   -1437.43108 -1435.03303 -1436.90778    -0.00083    -0.00118     0.00107
  Local   -3195.60394 -4500.30858 -3309.68404     3.77840     1.04005    -1.89344
  n-local  -948.43072  -979.48486  -965.33239     0.02498     0.02391    -0.02338
  augment   313.69401   319.30727   317.86942    -0.00116     0.00133    -0.00071
  Kinetic  5261.34726  5254.45301  5293.50668    -0.02405    -0.01029    -0.03577
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.03478     0.42884     0.84797    -0.17731    -0.12837     0.06295
  in kB       2.16961     0.89914     1.77794    -0.37176    -0.26916     0.13198
  external pressure =        1.62 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.908E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.156E-02 -.126E-02 -.237E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.136E-02 0.840E-04 0.219E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.142E-02 0.591E-03 -.372E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.118E-02 0.601E-03 0.504E-03
   0.833E+02 -.985E+02 -.105E+03   -.122E+03 0.910E+02 0.117E+03   0.392E+02 0.743E+01 -.117E+02   -.838E-03 0.942E-03 0.253E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.990E-03 0.493E-03 0.504E-03
   0.834E+02 0.987E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.746E+01 -.117E+02   0.495E-03 -.796E-03 -.238E-03
   -.834E+02 -.987E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.118E-02 0.639E-03 0.171E-03
   -.763E+02 -.888E+02 0.126E+03   0.113E+03 0.767E+02 -.145E+03   -.363E+02 0.120E+02 0.195E+02   -.278E-03 -.223E-03 -.111E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.743E-03 -.865E-03 0.470E-03
   -.756E+02 0.889E+02 0.126E+03   0.112E+03 -.768E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.735E-04 0.403E-03 -.525E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.183E-03 -.245E-03 0.424E-03
   -.621E+02 -.764E+02 0.128E+03   0.447E+02 0.109E+03 -.148E+03   0.173E+02 -.328E+02 0.196E+02   -.790E-03 -.832E-02 -.139E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.134E-02 0.486E-03 0.507E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.134E-02 0.389E-05 -.102E-03
   0.641E+02 -.752E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.164E-02 -.701E-03 0.675E-04
   -.820E+02 -.160E+03 -.488E+01   0.913E+02 0.183E+03 -.287E+02   -.930E+01 -.228E+02 0.335E+02   0.127E-03 -.940E-03 -.219E-03
   0.820E+02 0.160E+03 -.485E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.765E-03 -.394E-03 0.200E-03
   -.819E+02 0.160E+03 -.488E+01   0.912E+02 -.183E+03 -.286E+02   -.931E+01 0.228E+02 0.335E+02   -.457E-03 0.381E-03 0.520E-03
   0.819E+02 -.160E+03 -.487E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.686E-03 0.194E-03 0.402E-03
   0.995E+01 -.161E+03 0.412E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.338E+02   -.107E-03 -.244E-03 0.287E-03
   -.992E+01 0.161E+03 0.412E+01   0.198E+02 -.186E+03 0.297E+02   -.984E+01 0.245E+02 -.339E+02   -.570E-03 -.249E-03 0.223E-03
   0.996E+01 0.161E+03 0.413E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   0.274E-03 0.441E-03 0.103E-03
   -.101E+02 -.161E+03 0.405E+01   0.200E+02 0.185E+03 0.298E+02   -.982E+01 -.245E+02 -.338E+02   -.158E-03 0.120E-02 -.707E-03
   -.587E+02 0.813E+02 0.411E+02   0.631E+02 -.862E+02 -.451E+02   -.438E+01 0.492E+01 0.394E+01   -.921E-03 -.273E-03 -.392E-04
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.950E-03 0.353E-03 0.301E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.832E-03 -.313E-03 -.181E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.494E+01 0.395E+01   -.964E-03 0.411E-03 0.202E-03
   0.412E+02 0.396E+02 -.932E+02   -.441E+02 -.433E+02 0.996E+02   0.294E+01 0.341E+01 -.635E+01   -.271E-02 0.211E-02 -.167E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.108E-02 -.551E-03 0.201E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.301E+01 -.343E+01 -.637E+01   0.811E-03 0.748E-04 -.364E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.815E-03 -.326E-03 0.176E-03
   -.271E+02 0.110E+03 -.469E+01   0.274E+02 -.118E+03 0.454E+01   -.290E+00 0.777E+01 0.152E+00   -.397E-04 -.631E-03 0.876E-04
   0.271E+02 -.110E+03 -.467E+01   -.274E+02 0.118E+03 0.452E+01   0.290E+00 -.777E+01 0.150E+00   -.348E-03 -.454E-03 0.100E-03
   -.271E+02 -.110E+03 -.467E+01   0.274E+02 0.118E+03 0.453E+01   -.289E+00 -.777E+01 0.151E+00   -.656E-04 0.334E-03 0.163E-03
   0.270E+02 0.110E+03 -.472E+01   -.273E+02 -.118E+03 0.456E+01   0.290E+00 0.777E+01 0.152E+00   0.301E-03 0.641E-03 0.254E-04
   -.326E+02 0.361E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.316E+01 0.372E+01 0.292E+01   -.178E-03 0.708E-04 0.266E-04
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.189E-03 0.135E-03 0.128E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.286E-03 -.212E-03 -.811E-04
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.178E-03 0.458E-04 0.550E-04
   0.201E+02 0.208E+02 -.459E+02   -.223E+02 -.233E+02 0.506E+02   0.222E+01 0.247E+01 -.466E+01   -.478E-03 0.125E-03 -.112E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.312E-03 -.158E-03 0.586E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.332E-03 0.942E-04 -.109E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.304E-03 -.933E-04 0.500E-04
   -.709E+01 0.548E+02 -.744E+00   0.740E+01 -.605E+02 0.646E+00   -.312E+00 0.569E+01 0.947E-01   -.918E-05 -.177E-03 -.639E-04
   0.708E+01 -.547E+02 -.731E+00   -.739E+01 0.604E+02 0.635E+00   0.312E+00 -.569E+01 0.939E-01   -.923E-04 -.965E-04 -.839E-04
   -.709E+01 -.548E+02 -.739E+00   0.741E+01 0.605E+02 0.641E+00   -.312E+00 -.569E+01 0.945E-01   -.403E-05 0.582E-04 -.345E-04
   0.709E+01 0.547E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.948E-01   0.868E-04 0.213E-03 -.846E-04
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.124E-03 -.484E-04 0.651E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.186E-03 -.276E-03 0.513E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.337E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.125E-03 0.282E-03 0.705E-04
   0.117E+02 -.278E+02 0.234E+02   -.123E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.194E-03 -.212E-03 0.251E-04
   0.360E+01 0.244E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.158E-04 -.210E-03 -.841E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.170E-03 -.345E-04 0.263E-04
   0.361E+01 -.244E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.655E-04 0.181E-03 -.117E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.727E+00 0.464E+01 0.479E+01   -.123E-03 0.193E-03 -.152E-04
   -.389E+02 0.806E+00 -.191E+02   0.436E+02 -.180E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.213E-03 -.116E-03 -.360E-04
   0.389E+02 -.794E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.306E-03 -.168E-03 -.113E-03
   -.389E+02 -.803E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.224E-03 0.123E-03 0.879E-04
   0.390E+02 0.721E+00 -.192E+02   -.437E+02 -.172E+01 0.237E+02   0.472E+01 0.995E+00 -.457E+01   -.262E-03 0.184E-03 -.349E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.224E-03 0.611E-06 0.460E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.159E-03 -.289E-03 -.147E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.183E-03 0.221E-03 0.102E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.161E-03 -.377E-04 0.151E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.154E-03 -.868E-04 0.115E-04
   -.157E+02 -.322E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.748E-04 -.129E-03 -.154E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.158E-03 0.112E-04 0.172E-04
   -.157E+02 0.322E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.118E-03 0.291E-03 -.140E-03
   -.511E+02 0.379E+00 0.463E+02   0.560E+02 0.840E-01 -.493E+02   -.495E+01 -.468E+00 0.294E+01   -.170E-03 -.568E-03 -.192E-03
   0.511E+02 -.309E+00 0.464E+02   -.561E+02 -.149E+00 -.493E+02   0.495E+01 0.464E+00 0.294E+01   0.876E-03 -.809E-03 -.174E-03
   -.511E+02 -.371E+00 0.464E+02   0.560E+02 -.927E-01 -.493E+02   -.495E+01 0.468E+00 0.294E+01   0.239E-03 0.985E-03 0.140E-03
   0.512E+02 0.253E+00 0.463E+02   -.561E+02 0.207E+00 -.492E+02   0.493E+01 -.465E+00 0.295E+01   -.666E-03 0.248E-03 -.392E-03
   0.140E+03 0.201E+02 0.403E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.105E-02 -.382E-03 0.966E-04
   -.140E+03 -.200E+02 0.407E+01   0.168E+03 0.250E+02 -.197E+02   -.275E+02 -.497E+01 0.156E+02   -.603E-03 -.866E-03 -.156E-03
   0.140E+03 -.201E+02 0.405E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.886E-03 0.779E-03 -.153E-04
   -.140E+03 0.200E+02 0.402E+01   0.168E+03 -.250E+02 -.196E+02   -.275E+02 0.498E+01 0.156E+02   0.454E-03 0.422E-03 -.570E-03
   -.311E+02 0.579E+01 -.115E+01   0.304E+02 -.588E+01 0.102E+01   0.655E+00 0.102E+00 0.130E+00   -.138E-02 -.697E-03 -.874E-03
   0.310E+02 -.552E+01 -.110E+01   -.303E+02 0.567E+01 0.982E+00   -.642E+00 -.145E+00 0.116E+00   -.119E-02 -.651E-03 0.100E-02
   -.317E+02 -.611E+01 -.802E+00   0.310E+02 0.624E+01 0.706E+00   0.698E+00 -.140E+00 0.930E-01   -.435E-02 0.241E-02 0.159E-03
   0.310E+02 0.553E+01 -.112E+01   -.303E+02 -.567E+01 0.997E+00   -.641E+00 0.146E+00 0.118E+00   0.929E-03 0.139E-02 0.174E-02
 -----------------------------------------------------------------------------------------------
   -.394E+00 0.251E+00 -.872E+02   -.181E-12 -.325E-12 0.381E-12   0.400E+00 -.244E+00 0.870E+02   -.824E-02 -.427E-02 -.725E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.010833     -0.009842      0.000441
      5.85174      4.41008      7.77832         0.008649     -0.000475      0.002902
      7.23227      0.58482      2.05292        -0.007747     -0.000856      0.002677
      1.49040      7.06570      7.77832         0.008113      0.001348      0.002665
      1.17849      1.78907      2.03720        -0.004505     -0.000965     -0.000976
      7.54419      5.86146      7.76259         0.002438     -0.006180      0.002886
      5.53982      2.03619      2.03720        -0.001246     -0.007077      0.002857
      3.18285      5.61433      7.76259         0.001843      0.007010      0.001951
      3.88750      5.58035      0.47905         0.052233     -0.027320     -0.006951
      4.83517      2.07017      6.20445         0.001503     -0.001494     -0.000905
      8.24884      5.89543      0.47905         0.000590      0.000846     -0.001723
      0.47384      1.75509      6.20445         0.001422      0.000949     -0.001810
      2.19921      7.03433      0.44383        -0.158096      0.280145     -0.124291
      6.52346      0.60869      6.16923        -0.002709      0.000048     -0.000665
      6.56055      4.43396      0.44383         0.006544      0.001305     -0.000086
      2.16213      3.21657      6.16923        -0.003192     -0.000564     -0.001301
      4.95944      4.93485      3.06032         0.002845     -0.005989     -0.001904
      3.76324      2.71567      8.78572        -0.002477      0.002743     -0.007776
      0.59810      6.54093      3.06032         0.002067      0.005517     -0.007699
      8.12457      1.10959      8.78572        -0.001650     -0.005059     -0.003432
      4.40000      4.87738      5.22096        -0.000732     -0.006116      0.004175
      4.32268      2.77314     10.94636        -0.000433      0.004343      0.001133
      0.03866      6.59841      5.22096         0.000077      0.006171      0.002425
      8.68401      1.05212     10.94636         0.004794     -0.007159      0.006558
      2.37244      2.12406      1.73943         0.017353     -0.009965     -0.012253
      6.35023      5.52646      7.46483        -0.015167      0.015854     -0.013817
      6.73378      1.70120      1.73943         0.013448      0.016957     -0.013679
      1.98889      5.94933      7.46483        -0.013934     -0.017000     -0.014170
      2.81168      6.04831      0.95156         0.087262     -0.238989      0.133325
      5.91099      1.60222      6.67695         0.005070      0.007692      0.012995
      7.17302      5.42748      0.95156        -0.008682      0.004872      0.013262
      1.54966      2.22304      6.67695         0.005855     -0.007116      0.013215
      4.70718      4.30298      4.13649         0.000068      0.015784      0.002254
      4.01549      3.34754      9.86189         0.001426     -0.012915      0.006817
      0.34584      7.17281      4.13649        -0.000970     -0.013954      0.005826
      8.37683      0.47772      9.86189        -0.000180      0.012813      0.000613
      2.98832      1.39735      1.17067         0.001090      0.001682     -0.000144
      5.73435      6.25318      6.89606         0.001010     -0.002272      0.001053
      7.34966      2.42791      1.17067        -0.001116     -0.001982      0.001050
      1.37301      5.22261      6.89606         0.001037      0.002177      0.001041
      2.37727      5.57205      1.85315         0.013616     -0.007824      0.012716
      6.34540      2.07847      7.57855        -0.000343     -0.001076     -0.000516
      6.73861      5.90374      1.85315         0.000169     -0.001385     -0.000680
      1.98406      1.74679      7.57855        -0.000180      0.001166     -0.000543
      4.76269      3.19589      4.11436        -0.000276      0.000821     -0.001162
      3.95998      4.45464      9.83976         0.000328     -0.001058     -0.000120
      0.40136      0.62937      4.11436        -0.000146     -0.000983     -0.001046
      8.32132      7.02115      9.83976         0.000173      0.000903     -0.001165
      0.71609      4.85159      3.46300        -0.000147      0.002166      0.000958
      8.00658      2.79893      9.18840         0.000692     -0.001734      0.001375
      5.07743      6.62420      3.46300        -0.000976     -0.003298      0.000857
      3.64524      1.02633      9.18840         0.000865      0.003774      0.000934
      0.74117      3.15247      3.13074        -0.003085      0.008762      0.008708
      7.98150      4.49805      8.85614         0.002845     -0.007697      0.007841
      5.10251      0.67279      3.13074        -0.002696     -0.007716      0.008010
      3.62016      6.97773      8.85614         0.001735      0.006170      0.008002
      1.38574      3.72703      4.60455        -0.002583      0.002729     -0.006996
      7.33694      3.92350     10.32994         0.002381     -0.002513     -0.006526
      5.74708      0.09823      4.60455        -0.002857     -0.002715     -0.007078
      2.97560      7.55229     10.32994         0.006762     -0.000438     -0.014224
      7.95018      4.68042      4.99747         0.003572     -0.003915     -0.001671
      0.77249      2.97011     10.72287        -0.003578      0.004448     -0.001625
      3.58884      6.79537      4.99747         0.003593      0.003571     -0.001797
      5.13383      0.85515     10.72287        -0.003496     -0.003395     -0.002048
      8.13240      3.03149      5.17369        -0.000667      0.006785     -0.003862
      0.59027      4.61903     10.89909         0.000898     -0.006884     -0.003701
      3.77106      0.79377      5.17369        -0.000574     -0.006842     -0.003887
      4.95161      6.85675     10.89909        -0.000912      0.003486     -0.002296
      0.63090      3.88174      3.88237         0.009373     -0.005551     -0.001797
      8.09177      3.76879      9.60776        -0.009300      0.004877     -0.001583
      4.99224      7.59405      3.88237         0.009308      0.005548     -0.001408
      3.73043      0.05648      9.60776        -0.012011     -0.004145      0.005444
      8.04581      3.79255      4.47702        -0.010604     -0.004396      0.003263
      0.67686      3.85797     10.20242         0.010561      0.004013      0.003461
      3.68447      0.03271      4.47702        -0.010504      0.004486      0.003669
      5.03820      7.61781     10.20242         0.011194     -0.002643      0.002350
      4.72373      3.82033      1.26521        -0.002710      0.011155     -0.005372
      3.99894      3.83020      6.99060        -0.000353     -0.000628     -0.001794
      0.36239      0.00493      1.26521        -0.002404     -0.003307     -0.000808
      8.36028      7.64559      6.99060        -0.000731      0.000315     -0.002425
 -----------------------------------------------------------------------------------
    total drift:                               -0.001639      0.002638     -0.157490


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62087994 eV

  energy  without entropy=     -482.63811677  energy(sigma->0) =     -482.62662555

 d Force =-0.5473284E-04[-0.420E-02, 0.409E-02]  d Energy =-0.1210958E-04-0.426E-04
 d Force =-0.1619083E+01[-0.164E+01,-0.160E+01]  d Ewald  =-0.1619054E+01-0.289E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  17/ 66
  Displacement:        2/  2
  Total:              34/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   46.29: real time   47.21


----------------------------------------- Iteration   36(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.78: real time    4.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.88: real time    4.88

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.3255610E-03  (-0.6108210E-01)
 number of electron     312.0020661 magnetization 
 augmentation part       51.5877586 magnetization 

 Broyden mixing:
  rms(total) = 0.10549E-01    rms(broyden)= 0.10447E-01
  rms(prec ) = 0.12052E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.00455828
  -Hartree energ DENC   =    -10133.60205302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35840083
  PAW double counting   =     28147.95155485   -28909.09234927
  entropy T*S    EENTRO =         0.01722634
  eigenvalues    EBANDS =     -2544.63862516
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62120523 eV

  energy without entropy =     -482.63843157  energy(sigma->0) =     -482.62694734


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.43: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.52: real time    5.53

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.2846124E-03  (-0.4895771E-03)
 number of electron     312.0020660 magnetization 
 augmentation part       51.5878525 magnetization 

 Broyden mixing:
  rms(total) = 0.60115E-02    rms(broyden)= 0.60024E-02
  rms(prec ) = 0.68581E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5486
  1.5486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.00455828
  -Hartree energ DENC   =    -10133.52792664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35332664
  PAW double counting   =     28146.84178371   -28907.98931782
  entropy T*S    EENTRO =         0.01724071
  eigenvalues    EBANDS =     -2544.70123665
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62148984 eV

  energy without entropy =     -482.63873055  energy(sigma->0) =     -482.62723675


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.72: real time    5.72
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.80: real time    5.81

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.4777370E-04  (-0.2443180E-04)
 number of electron     312.0020660 magnetization 
 augmentation part       51.5880164 magnetization 

 Broyden mixing:
  rms(total) = 0.18200E-02    rms(broyden)= 0.18174E-02
  rms(prec ) = 0.20382E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4764
  1.0194  1.9333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.00455828
  -Hartree energ DENC   =    -10133.49856270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35110816
  PAW double counting   =     28145.96688865   -28907.11514604
  entropy T*S    EENTRO =         0.01723628
  eigenvalues    EBANDS =     -2544.72760662
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62144207 eV

  energy without entropy =     -482.63867835  energy(sigma->0) =     -482.62718750


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.56: real time    5.57
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.64: real time    5.66

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) :-0.3186907E-05  (-0.4958006E-05)
 number of electron     312.0020660 magnetization 
 augmentation part       51.5879734 magnetization 

 Broyden mixing:
  rms(total) = 0.94502E-03    rms(broyden)= 0.94465E-03
  rms(prec ) = 0.10815E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4723
  2.1104  1.1532  1.1532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.00455828
  -Hartree energ DENC   =    -10133.51038804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35167391
  PAW double counting   =     28145.69705971   -28906.84481629
  entropy T*S    EENTRO =         0.01722932
  eigenvalues    EBANDS =     -2544.71684407
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62144525 eV

  energy without entropy =     -482.63867457  energy(sigma->0) =     -482.62718836


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.84: real time    5.85
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.89: real time    5.90

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.8882807E-07  (-0.5010422E-06)
 number of electron     312.0020660 magnetization 
 augmentation part       51.5879734 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.00455828
  -Hartree energ DENC   =    -10133.51313645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35172686
  PAW double counting   =     28145.51620441   -28906.66359514
  entropy T*S    EENTRO =         0.01722822
  eigenvalues    EBANDS =     -2544.71451327
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62144517 eV

  energy without entropy =     -482.63867339  energy(sigma->0) =     -482.62718791


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8669
   2-  1s   -505.8696
   3-  1s   -505.8690
   4-  1s   -505.8705
   5-  1s   -506.0250
   6-  1s   -506.0274
   7-  1s   -506.0264
   8-  1s   -506.0283
   9-  1s   -506.0241
  10-  1s   -506.0322
  11-  1s   -506.0326
  12-  1s   -506.0323
  13-  1s   -506.1469
  14-  1s   -506.1471
  15-  1s   -506.1470
  16-  1s   -506.1471
  17-  1s   -505.9726
  18-  1s   -505.9750
  19-  1s   -505.9712
  20-  1s   -505.9758
  21-  1s   -505.9155
  22-  1s   -505.9165
  23-  1s   -505.9150
  24-  1s   -505.9191
  25-  1s   -267.2550
  26-  1s   -267.2578
  27-  1s   -267.2567
  28-  1s   -267.2585
  29-  1s   -267.3619
  30-  1s   -267.3743
  31-  1s   -267.3743
  32-  1s   -267.3745
  33-  1s   -267.2741
  34-  1s   -267.2754
  35-  1s   -267.2733
  36-  1s   -267.2772
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3131
  70-  1s   -378.3152
  71-  1s   -378.3134
  72-  1s   -378.3243
  73-  1s   -376.6132
  74-  1s   -376.6152
  75-  1s   -376.6128
  76-  1s   -376.6173
  77-  1s  -9518.5415  2s  -1151.9855  2p   -997.6358  3s   -123.5699  3p    -77.7673
     
  78-  1s  -9518.5435  2s  -1151.9875  2p   -997.6378  3s   -123.5719  3p    -77.7693
     
  79-  1s  -9518.5425  2s  -1151.9867  2p   -997.6370  3s   -123.5715  3p    -77.7689
     
  80-  1s  -9518.5437  2s  -1151.9878  2p   -997.6381  3s   -123.5722  3p    -77.7696
     

 E-fermi :  -0.6838     XC(G=0):  -8.6683     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0722      2.00000
      2     -22.0292      2.00000
      3     -21.9474      2.00000
      4     -21.9408      2.00000
      5     -21.8696      2.00000
      6     -21.8679      2.00000
      7     -21.8355      2.00000
      8     -21.8229      2.00000
      9     -21.8086      2.00000
     10     -21.7902      2.00000
     11     -21.7844      2.00000
     12     -21.7672      2.00000
     13     -20.0434      2.00000
     14     -20.0357      2.00000
     15     -20.0333      2.00000
     16     -20.0304      2.00000
     17     -19.8492      2.00000
     18     -19.7988      2.00000
     19     -19.6653      2.00000
     20     -19.6561      2.00000
     21     -19.6005      2.00000
     22     -19.5817      2.00000
     23     -19.5563      2.00000
     24     -19.5424      2.00000
     25     -19.5182      2.00000
     26     -19.4685      2.00000
     27     -19.4676      2.00000
     28     -19.4649      2.00000
     29     -14.4720      2.00000
     30     -14.4679      2.00000
     31     -14.4635      2.00000
     32     -14.4603      2.00000
     33      -9.9363      2.00000
     34      -9.8818      2.00000
     35      -9.8631      2.00000
     36      -9.8049      2.00000
     37      -9.7417      2.00000
     38      -9.6708      2.00000
     39      -9.5966      2.00000
     40      -9.5908      2.00000
     41      -9.2690      2.00000
     42      -9.1521      2.00000
     43      -9.1304      2.00000
     44      -9.0381      2.00000
     45      -8.5996      2.00000
     46      -8.5967      2.00000
     47      -8.5925      2.00000
     48      -8.5713      2.00000
     49      -8.5238      2.00000
     50      -8.5226      2.00000
     51      -8.2626      2.00000
     52      -8.2456      2.00000
     53      -8.2323      2.00000
     54      -8.2252      2.00000
     55      -7.8156      2.00000
     56      -7.6454      2.00000
     57      -7.6300      2.00000
     58      -7.6107      2.00000
     59      -7.5386      2.00000
     60      -7.4431      2.00000
     61      -7.4300      2.00000
     62      -7.4204      2.00000
     63      -7.3523      2.00000
     64      -7.3365      2.00000
     65      -7.1536      2.00000
     66      -7.1378      2.00000
     67      -7.1298      2.00000
     68      -7.0495      2.00000
     69      -6.8078      2.00000
     70      -6.7713      2.00000
     71      -6.7409      2.00000
     72      -6.7289      2.00000
     73      -6.6547      2.00000
     74      -6.5493      2.00000
     75      -6.4863      2.00000
     76      -6.3976      2.00000
     77      -6.2659      2.00000
     78      -6.2075      2.00000
     79      -6.1107      2.00000
     80      -6.0833      2.00000
     81      -6.0546      2.00000
     82      -5.9089      2.00000
     83      -5.7582      2.00000
     84      -5.7163      2.00000
     85      -5.6823      2.00000
     86      -5.5985      2.00000
     87      -5.5766      2.00000
     88      -5.5573      2.00000
     89      -5.4960      2.00000
     90      -5.4490      2.00000
     91      -5.4185      2.00000
     92      -5.4025      2.00000
     93      -5.3019      2.00000
     94      -5.2343      2.00000
     95      -5.1438      2.00000
     96      -5.0665      2.00000
     97      -4.9867      2.00000
     98      -4.9593      2.00000
     99      -4.8247      2.00000
    100      -4.7700      2.00000
    101      -4.7548      2.00000
    102      -4.6330      2.00000
    103      -4.5852      2.00000
    104      -4.5692      2.00000
    105      -4.5181      2.00000
    106      -4.4820      2.00000
    107      -4.4393      2.00000
    108      -4.4191      2.00000
    109      -4.2600      2.00000
    110      -4.2426      2.00000
    111      -4.2032      2.00000
    112      -4.1352      2.00000
    113      -4.0993      2.00000
    114      -3.8957      2.00000
    115      -3.7719      2.00000
    116      -3.7656      2.00000
    117      -3.7455      2.00000
    118      -3.3500      2.00000
    119      -2.9818      2.00000
    120      -2.8443      2.00000
    121      -2.8103      2.00000
    122      -2.7223      2.00000
    123      -2.6723      2.00000
    124      -2.6624      2.00000
    125      -2.5906      2.00000
    126      -2.5056      2.00000
    127      -2.4770      2.00000
    128      -2.4445      2.00000
    129      -2.3617      2.00000
    130      -2.3135      2.00000
    131      -2.2927      2.00000
    132      -2.2894      2.00000
    133      -2.2025      2.00000
    134      -2.1680      2.00000
    135      -2.1080      2.00000
    136      -2.0873      2.00000
    137      -2.0755      2.00000
    138      -2.0556      2.00000
    139      -1.8706      2.00000
    140      -1.8638      2.00000
    141      -1.8257      2.00000
    142      -1.6521      2.00000
    143      -1.6399      2.00000
    144      -1.6299      2.00000
    145      -1.3521      2.00000
    146      -1.3062      2.00000
    147      -1.3042      2.00000
    148      -1.2426      2.00000
    149      -1.2413      2.00000
    150      -1.2146      2.00000
    151      -1.1649      2.00000
    152      -1.0578      2.00000
    153      -1.0278      2.00001
    154      -0.8157      2.06850
    155      -0.7473      1.87067
    156      -0.6977      1.23372
    157       3.5961      0.00000
    158       3.6343      0.00000
    159       3.6925      0.00000
    160       3.7647      0.00000
    161       3.7829      0.00000
    162       3.8898      0.00000
    163       4.0275      0.00000
    164       4.0767      0.00000
    165       4.1130      0.00000
    166       4.1260      0.00000
    167       4.2125      0.00000
    168       4.3923      0.00000
    169       4.6197      0.00000
    170       5.1047      0.00000
    171       5.7011      0.00000
    172       5.8611      0.00000
    173       6.0742      0.00000
    174       6.1394      0.00000
    175       6.3200      0.00000
    176       6.3991      0.00000
    177       6.5792      0.00000
    178       6.5974      0.00000
    179       6.7154      0.00000
    180       6.7668      0.00000
    181       6.8684      0.00000
    182       7.1121      0.00000
    183       7.1319      0.00000
    184       7.4111      0.00000
    185       7.4695      0.00000
    186       7.6092      0.00000
    187       7.7287      0.00000
    188       7.7426      0.00000
    189       7.8675      0.00000
    190       7.9220      0.00000
    191       8.0116      0.00000
    192       8.2314      0.00000
    193       8.2318      0.00000
    194       8.2626      0.00000
    195       8.3165      0.00000
    196       8.4371      0.00000
    197       8.5575      0.00000
    198       8.7091      0.00000
    199       8.7359      0.00000
    200       8.7641      0.00000
    201       8.9233      0.00000
    202       9.0853      0.00000
    203       9.2576      0.00000
    204       9.2758      0.00000
    205       9.2805      0.00000
    206       9.3787      0.00000
    207       9.4438      0.00000
    208       9.5959      0.00000
    209       9.7441      0.00000
    210       9.7476      0.00000
    211       9.7592      0.00000
    212       9.9012      0.00000
    213       9.9972      0.00000
    214      10.1740      0.00000
    215      10.1805      0.00000
    216      10.1918      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0462      2.00000
      2     -22.0084      2.00000
      3     -21.9856      2.00000
      4     -21.9633      2.00000
      5     -21.8574      2.00000
      6     -21.8540      2.00000
      7     -21.8369      2.00000
      8     -21.8297      2.00000
      9     -21.8070      2.00000
     10     -21.7998      2.00000
     11     -21.7814      2.00000
     12     -21.7715      2.00000
     13     -20.0410      2.00000
     14     -20.0361      2.00000
     15     -20.0336      2.00000
     16     -20.0315      2.00000
     17     -19.8075      2.00000
     18     -19.7643      2.00000
     19     -19.7166      2.00000
     20     -19.6943      2.00000
     21     -19.5797      2.00000
     22     -19.5613      2.00000
     23     -19.5511      2.00000
     24     -19.5419      2.00000
     25     -19.5152      2.00000
     26     -19.4891      2.00000
     27     -19.4732      2.00000
     28     -19.4717      2.00000
     29     -14.4703      2.00000
     30     -14.4659      2.00000
     31     -14.4650      2.00000
     32     -14.4620      2.00000
     33      -9.9201      2.00000
     34      -9.8901      2.00000
     35      -9.8376      2.00000
     36      -9.8093      2.00000
     37      -9.7192      2.00000
     38      -9.6563      2.00000
     39      -9.6425      2.00000
     40      -9.6173      2.00000
     41      -9.2384      2.00000
     42      -9.1809      2.00000
     43      -9.0572      2.00000
     44      -9.0237      2.00000
     45      -8.6129      2.00000
     46      -8.6036      2.00000
     47      -8.5886      2.00000
     48      -8.5787      2.00000
     49      -8.4788      2.00000
     50      -8.4180      2.00000
     51      -8.3003      2.00000
     52      -8.2607      2.00000
     53      -8.2444      2.00000
     54      -8.1906      2.00000
     55      -8.1118      2.00000
     56      -7.9659      2.00000
     57      -7.5921      2.00000
     58      -7.5280      2.00000
     59      -7.4529      2.00000
     60      -7.4190      2.00000
     61      -7.4183      2.00000
     62      -7.3911      2.00000
     63      -7.3872      2.00000
     64      -7.3555      2.00000
     65      -7.1433      2.00000
     66      -7.1309      2.00000
     67      -7.0810      2.00000
     68      -7.0576      2.00000
     69      -6.7849      2.00000
     70      -6.7309      2.00000
     71      -6.6862      2.00000
     72      -6.6374      2.00000
     73      -6.5898      2.00000
     74      -6.5629      2.00000
     75      -6.4223      2.00000
     76      -6.3962      2.00000
     77      -6.3061      2.00000
     78      -6.2471      2.00000
     79      -6.2130      2.00000
     80      -6.1392      2.00000
     81      -5.9836      2.00000
     82      -5.8502      2.00000
     83      -5.8435      2.00000
     84      -5.7282      2.00000
     85      -5.6905      2.00000
     86      -5.6169      2.00000
     87      -5.5834      2.00000
     88      -5.5577      2.00000
     89      -5.5089      2.00000
     90      -5.4918      2.00000
     91      -5.4296      2.00000
     92      -5.4175      2.00000
     93      -5.1962      2.00000
     94      -5.1612      2.00000
     95      -5.1488      2.00000
     96      -5.0754      2.00000
     97      -4.8644      2.00000
     98      -4.8115      2.00000
     99      -4.7856      2.00000
    100      -4.6899      2.00000
    101      -4.6794      2.00000
    102      -4.6265      2.00000
    103      -4.6241      2.00000
    104      -4.5683      2.00000
    105      -4.5652      2.00000
    106      -4.5117      2.00000
    107      -4.4950      2.00000
    108      -4.4374      2.00000
    109      -4.2499      2.00000
    110      -4.2286      2.00000
    111      -4.1590      2.00000
    112      -4.1436      2.00000
    113      -4.1035      2.00000
    114      -4.0436      2.00000
    115      -4.0235      2.00000
    116      -3.9780      2.00000
    117      -3.6304      2.00000
    118      -3.2885      2.00000
    119      -3.2717      2.00000
    120      -3.1072      2.00000
    121      -2.6447      2.00000
    122      -2.6419      2.00000
    123      -2.5928      2.00000
    124      -2.5399      2.00000
    125      -2.4782      2.00000
    126      -2.4315      2.00000
    127      -2.4004      2.00000
    128      -2.3961      2.00000
    129      -2.3098      2.00000
    130      -2.2695      2.00000
    131      -2.2408      2.00000
    132      -2.2006      2.00000
    133      -2.1933      2.00000
    134      -2.1643      2.00000
    135      -2.1440      2.00000
    136      -2.1203      2.00000
    137      -2.0767      2.00000
    138      -2.0125      2.00000
    139      -1.9745      2.00000
    140      -1.8595      2.00000
    141      -1.8550      2.00000
    142      -1.7248      2.00000
    143      -1.6655      2.00000
    144      -1.6588      2.00000
    145      -1.3634      2.00000
    146      -1.2943      2.00000
    147      -1.2857      2.00000
    148      -1.2708      2.00000
    149      -1.1877      2.00000
    150      -1.1801      2.00000
    151      -1.0923      2.00000
    152      -1.0394      2.00001
    153      -0.9928      2.00011
    154      -0.9061      2.00730
    155      -0.8505      2.04003
    156      -0.8224      2.06452
    157       3.6048      0.00000
    158       3.6746      0.00000
    159       3.7511      0.00000
    160       3.8183      0.00000
    161       3.8484      0.00000
    162       3.8731      0.00000
    163       3.9532      0.00000
    164       3.9899      0.00000
    165       4.0918      0.00000
    166       4.1532      0.00000
    167       4.2197      0.00000
    168       4.3338      0.00000
    169       4.8236      0.00000
    170       5.2869      0.00000
    171       5.2952      0.00000
    172       5.6494      0.00000
    173       6.0299      0.00000
    174       6.0926      0.00000
    175       6.2627      0.00000
    176       6.3025      0.00000
    177       6.5864      0.00000
    178       6.6047      0.00000
    179       6.7457      0.00000
    180       6.8537      0.00000
    181       6.9323      0.00000
    182       7.0512      0.00000
    183       7.1392      0.00000
    184       7.2953      0.00000
    185       7.4434      0.00000
    186       7.5839      0.00000
    187       7.6253      0.00000
    188       7.8726      0.00000
    189       7.9657      0.00000
    190       7.9945      0.00000
    191       8.1627      0.00000
    192       8.1976      0.00000
    193       8.3431      0.00000
    194       8.4208      0.00000
    195       8.4654      0.00000
    196       8.5278      0.00000
    197       8.6285      0.00000
    198       8.7006      0.00000
    199       8.7914      0.00000
    200       8.9021      0.00000
    201       9.0010      0.00000
    202       9.1236      0.00000
    203       9.1624      0.00000
    204       9.2236      0.00000
    205       9.2467      0.00000
    206       9.2987      0.00000
    207       9.3231      0.00000
    208       9.5371      0.00000
    209       9.6528      0.00000
    210       9.7167      0.00000
    211       9.9636      0.00000
    212      10.0208      0.00000
    213      10.0677      0.00000
    214      10.0993      0.00000
    215      10.1437      0.00000
    216      10.1588      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0423      2.00000
      2     -22.0152      2.00000
      3     -21.9388      2.00000
      4     -21.9321      2.00000
      5     -21.9006      2.00000
      6     -21.8941      2.00000
      7     -21.8293      2.00000
      8     -21.8242      2.00000
      9     -21.8071      2.00000
     10     -21.7991      2.00000
     11     -21.7887      2.00000
     12     -21.7739      2.00000
     13     -20.0393      2.00000
     14     -20.0347      2.00000
     15     -20.0323      2.00000
     16     -20.0309      2.00000
     17     -19.8171      2.00000
     18     -19.7821      2.00000
     19     -19.6595      2.00000
     20     -19.6501      2.00000
     21     -19.6388      2.00000
     22     -19.6331      2.00000
     23     -19.5349      2.00000
     24     -19.5307      2.00000
     25     -19.4990      2.00000
     26     -19.4780      2.00000
     27     -19.4731      2.00000
     28     -19.4710      2.00000
     29     -14.4702      2.00000
     30     -14.4659      2.00000
     31     -14.4648      2.00000
     32     -14.4620      2.00000
     33      -9.8439      2.00000
     34      -9.7938      2.00000
     35      -9.7733      2.00000
     36      -9.7037      2.00000
     37      -9.6741      2.00000
     38      -9.6380      2.00000
     39      -9.5738      2.00000
     40      -9.5262      2.00000
     41      -9.4215      2.00000
     42      -9.2918      2.00000
     43      -9.2448      2.00000
     44      -9.2039      2.00000
     45      -8.7078      2.00000
     46      -8.6974      2.00000
     47      -8.5787      2.00000
     48      -8.5752      2.00000
     49      -8.4457      2.00000
     50      -8.4303      2.00000
     51      -8.2656      2.00000
     52      -8.2585      2.00000
     53      -8.2122      2.00000
     54      -8.1845      2.00000
     55      -8.0548      2.00000
     56      -7.9385      2.00000
     57      -7.5555      2.00000
     58      -7.5190      2.00000
     59      -7.4895      2.00000
     60      -7.4629      2.00000
     61      -7.4230      2.00000
     62      -7.3792      2.00000
     63      -7.3599      2.00000
     64      -7.3424      2.00000
     65      -7.1025      2.00000
     66      -7.1000      2.00000
     67      -7.0740      2.00000
     68      -7.0380      2.00000
     69      -6.7316      2.00000
     70      -6.6761      2.00000
     71      -6.6725      2.00000
     72      -6.6222      2.00000
     73      -6.5973      2.00000
     74      -6.5844      2.00000
     75      -6.4893      2.00000
     76      -6.4872      2.00000
     77      -6.3050      2.00000
     78      -6.3014      2.00000
     79      -6.2257      2.00000
     80      -6.2188      2.00000
     81      -6.0027      2.00000
     82      -5.9208      2.00000
     83      -5.7788      2.00000
     84      -5.7514      2.00000
     85      -5.6543      2.00000
     86      -5.5950      2.00000
     87      -5.5802      2.00000
     88      -5.5488      2.00000
     89      -5.5122      2.00000
     90      -5.4610      2.00000
     91      -5.4116      2.00000
     92      -5.3730      2.00000
     93      -5.2129      2.00000
     94      -5.1967      2.00000
     95      -5.1015      2.00000
     96      -5.0973      2.00000
     97      -4.8520      2.00000
     98      -4.8306      2.00000
     99      -4.7713      2.00000
    100      -4.7233      2.00000
    101      -4.6762      2.00000
    102      -4.6626      2.00000
    103      -4.6124      2.00000
    104      -4.5614      2.00000
    105      -4.5478      2.00000
    106      -4.5124      2.00000
    107      -4.4853      2.00000
    108      -4.4492      2.00000
    109      -4.2615      2.00000
    110      -4.2400      2.00000
    111      -4.2059      2.00000
    112      -4.2024      2.00000
    113      -4.1596      2.00000
    114      -4.0601      2.00000
    115      -4.0571      2.00000
    116      -4.0018      2.00000
    117      -3.4905      2.00000
    118      -3.2132      2.00000
    119      -3.0638      2.00000
    120      -2.9914      2.00000
    121      -2.6188      2.00000
    122      -2.6132      2.00000
    123      -2.5437      2.00000
    124      -2.5335      2.00000
    125      -2.4467      2.00000
    126      -2.4232      2.00000
    127      -2.4091      2.00000
    128      -2.3031      2.00000
    129      -2.3019      2.00000
    130      -2.2640      2.00000
    131      -2.2497      2.00000
    132      -2.1939      2.00000
    133      -2.1827      2.00000
    134      -2.1641      2.00000
    135      -2.1165      2.00000
    136      -2.1044      2.00000
    137      -2.0174      2.00000
    138      -2.0165      2.00000
    139      -1.9466      2.00000
    140      -1.9211      2.00000
    141      -1.8338      2.00000
    142      -1.8165      2.00000
    143      -1.7743      2.00000
    144      -1.7212      2.00000
    145      -1.4767      2.00000
    146      -1.4476      2.00000
    147      -1.2744      2.00000
    148      -1.2674      2.00000
    149      -1.1784      2.00000
    150      -1.1455      2.00000
    151      -1.0647      2.00000
    152      -1.0284      2.00001
    153      -1.0067      2.00005
    154      -0.8856      2.01506
    155      -0.8646      2.02823
    156      -0.8233      2.06386
    157       3.5516      0.00000
    158       3.5771      0.00000
    159       3.7235      0.00000
    160       3.7609      0.00000
    161       3.8022      0.00000
    162       3.8617      0.00000
    163       3.9255      0.00000
    164       3.9601      0.00000
    165       4.1976      0.00000
    166       4.2086      0.00000
    167       4.2902      0.00000
    168       4.3680      0.00000
    169       4.9110      0.00000
    170       5.3498      0.00000
    171       5.5836      0.00000
    172       5.7684      0.00000
    173       6.0294      0.00000
    174       6.1447      0.00000
    175       6.1575      0.00000
    176       6.3166      0.00000
    177       6.3359      0.00000
    178       6.4113      0.00000
    179       6.5735      0.00000
    180       6.7099      0.00000
    181       6.9488      0.00000
    182       6.9751      0.00000
    183       7.1236      0.00000
    184       7.1963      0.00000
    185       7.6623      0.00000
    186       7.6812      0.00000
    187       7.8116      0.00000
    188       7.9208      0.00000
    189       7.9334      0.00000
    190       8.0565      0.00000
    191       8.0910      0.00000
    192       8.1272      0.00000
    193       8.2224      0.00000
    194       8.2384      0.00000
    195       8.3913      0.00000
    196       8.5061      0.00000
    197       8.5404      0.00000
    198       8.6672      0.00000
    199       8.8126      0.00000
    200       8.8986      0.00000
    201       8.9008      0.00000
    202       9.0801      0.00000
    203       9.1813      0.00000
    204       9.2048      0.00000
    205       9.2533      0.00000
    206       9.4730      0.00000
    207       9.5544      0.00000
    208       9.6822      0.00000
    209       9.7491      0.00000
    210       9.8051      0.00000
    211       9.8841      0.00000
    212       9.9227      0.00000
    213       9.9898      0.00000
    214      10.0894      0.00000
    215      10.1243      0.00000
    216      10.2179      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0213      2.00000
      2     -21.9966      2.00000
      3     -21.9699      2.00000
      4     -21.9547      2.00000
      5     -21.8787      2.00000
      6     -21.8772      2.00000
      7     -21.8428      2.00000
      8     -21.8352      2.00000
      9     -21.8124      2.00000
     10     -21.8010      2.00000
     11     -21.7851      2.00000
     12     -21.7758      2.00000
     13     -20.0387      2.00000
     14     -20.0346      2.00000
     15     -20.0320      2.00000
     16     -20.0312      2.00000
     17     -19.7833      2.00000
     18     -19.7523      2.00000
     19     -19.7047      2.00000
     20     -19.6849      2.00000
     21     -19.6047      2.00000
     22     -19.6023      2.00000
     23     -19.5472      2.00000
     24     -19.5451      2.00000
     25     -19.5064      2.00000
     26     -19.5003      2.00000
     27     -19.4683      2.00000
     28     -19.4645      2.00000
     29     -14.4695      2.00000
     30     -14.4654      2.00000
     31     -14.4647      2.00000
     32     -14.4628      2.00000
     33      -9.8335      2.00000
     34      -9.8053      2.00000
     35      -9.7553      2.00000
     36      -9.7129      2.00000
     37      -9.6380      2.00000
     38      -9.6261      2.00000
     39      -9.5857      2.00000
     40      -9.5587      2.00000
     41      -9.3842      2.00000
     42      -9.2989      2.00000
     43      -9.2657      2.00000
     44      -9.2200      2.00000
     45      -8.7189      2.00000
     46      -8.7065      2.00000
     47      -8.5856      2.00000
     48      -8.5764      2.00000
     49      -8.4126      2.00000
     50      -8.3611      2.00000
     51      -8.3029      2.00000
     52      -8.2779      2.00000
     53      -8.2114      2.00000
     54      -8.1352      2.00000
     55      -8.1144      2.00000
     56      -7.9872      2.00000
     57      -7.5398      2.00000
     58      -7.5205      2.00000
     59      -7.4929      2.00000
     60      -7.4699      2.00000
     61      -7.3991      2.00000
     62      -7.3763      2.00000
     63      -7.3635      2.00000
     64      -7.3452      2.00000
     65      -7.0976      2.00000
     66      -7.0905      2.00000
     67      -7.0787      2.00000
     68      -7.0474      2.00000
     69      -6.7535      2.00000
     70      -6.6885      2.00000
     71      -6.6820      2.00000
     72      -6.6448      2.00000
     73      -6.5749      2.00000
     74      -6.5548      2.00000
     75      -6.4768      2.00000
     76      -6.4301      2.00000
     77      -6.3221      2.00000
     78      -6.3096      2.00000
     79      -6.2454      2.00000
     80      -6.2029      2.00000
     81      -5.9893      2.00000
     82      -5.9266      2.00000
     83      -5.8127      2.00000
     84      -5.7785      2.00000
     85      -5.6419      2.00000
     86      -5.6085      2.00000
     87      -5.5765      2.00000
     88      -5.5421      2.00000
     89      -5.5035      2.00000
     90      -5.4849      2.00000
     91      -5.4174      2.00000
     92      -5.3652      2.00000
     93      -5.2252      2.00000
     94      -5.1642      2.00000
     95      -5.1195      2.00000
     96      -5.1055      2.00000
     97      -4.8884      2.00000
     98      -4.8298      2.00000
     99      -4.7760      2.00000
    100      -4.7383      2.00000
    101      -4.6969      2.00000
    102      -4.6689      2.00000
    103      -4.6251      2.00000
    104      -4.6129      2.00000
    105      -4.5835      2.00000
    106      -4.5139      2.00000
    107      -4.4625      2.00000
    108      -4.4261      2.00000
    109      -4.2656      2.00000
    110      -4.2481      2.00000
    111      -4.2398      2.00000
    112      -4.2165      2.00000
    113      -4.1148      2.00000
    114      -4.0404      2.00000
    115      -4.0110      2.00000
    116      -3.8810      2.00000
    117      -3.3344      2.00000
    118      -3.1312      2.00000
    119      -2.9338      2.00000
    120      -2.8792      2.00000
    121      -2.8045      2.00000
    122      -2.7651      2.00000
    123      -2.6234      2.00000
    124      -2.5361      2.00000
    125      -2.4779      2.00000
    126      -2.4233      2.00000
    127      -2.3663      2.00000
    128      -2.3334      2.00000
    129      -2.2977      2.00000
    130      -2.2737      2.00000
    131      -2.2433      2.00000
    132      -2.2127      2.00000
    133      -2.1747      2.00000
    134      -2.1127      2.00000
    135      -2.0778      2.00000
    136      -2.0488      2.00000
    137      -2.0136      2.00000
    138      -1.9908      2.00000
    139      -1.9606      2.00000
    140      -1.9283      2.00000
    141      -1.8606      2.00000
    142      -1.7994      2.00000
    143      -1.7546      2.00000
    144      -1.7370      2.00000
    145      -1.4825      2.00000
    146      -1.4475      2.00000
    147      -1.3468      2.00000
    148      -1.2881      2.00000
    149      -1.2333      2.00000
    150      -1.1694      2.00000
    151      -1.1339      2.00000
    152      -1.1059      2.00000
    153      -0.9556      2.00083
    154      -0.8928      2.01181
    155      -0.8305      2.05814
    156      -0.7753      2.02789
    157       3.5981      0.00000
    158       3.6451      0.00000
    159       3.7021      0.00000
    160       3.7642      0.00000
    161       3.8276      0.00000
    162       3.8784      0.00000
    163       3.9059      0.00000
    164       3.9484      0.00000
    165       4.1320      0.00000
    166       4.2157      0.00000
    167       4.2618      0.00000
    168       4.3315      0.00000
    169       5.0681      0.00000
    170       5.4363      0.00000
    171       5.5036      0.00000
    172       5.7115      0.00000
    173       5.8480      0.00000
    174       5.9911      0.00000
    175       6.0466      0.00000
    176       6.1665      0.00000
    177       6.3448      0.00000
    178       6.3972      0.00000
    179       6.4619      0.00000
    180       6.6038      0.00000
    181       7.0565      0.00000
    182       7.1062      0.00000
    183       7.2674      0.00000
    184       7.3394      0.00000
    185       7.6657      0.00000
    186       7.7622      0.00000
    187       7.8536      0.00000
    188       7.9499      0.00000
    189       8.0370      0.00000
    190       8.0693      0.00000
    191       8.1401      0.00000
    192       8.2207      0.00000
    193       8.3406      0.00000
    194       8.3680      0.00000
    195       8.4279      0.00000
    196       8.4789      0.00000
    197       8.6131      0.00000
    198       8.6637      0.00000
    199       8.8266      0.00000
    200       8.9420      0.00000
    201       9.0517      0.00000
    202       9.1140      0.00000
    203       9.1681      0.00000
    204       9.2739      0.00000
    205       9.3034      0.00000
    206       9.4130      0.00000
    207       9.5100      0.00000
    208       9.5709      0.00000
    209       9.6624      0.00000
    210       9.7452      0.00000
    211       9.8157      0.00000
    212       9.8994      0.00000
    213       9.9870      0.00000
    214      10.0342      0.00000
    215      10.1086      0.00000
    216      10.1502      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0462      2.00000
      2     -22.0085      2.00000
      3     -21.9856      2.00000
      4     -21.9632      2.00000
      5     -21.8573      2.00000
      6     -21.8541      2.00000
      7     -21.8370      2.00000
      8     -21.8296      2.00000
      9     -21.8070      2.00000
     10     -21.7997      2.00000
     11     -21.7815      2.00000
     12     -21.7715      2.00000
     13     -20.0412      2.00000
     14     -20.0358      2.00000
     15     -20.0334      2.00000
     16     -20.0317      2.00000
     17     -19.8075      2.00000
     18     -19.7644      2.00000
     19     -19.7167      2.00000
     20     -19.6942      2.00000
     21     -19.5796      2.00000
     22     -19.5613      2.00000
     23     -19.5511      2.00000
     24     -19.5420      2.00000
     25     -19.5152      2.00000
     26     -19.4890      2.00000
     27     -19.4732      2.00000
     28     -19.4717      2.00000
     29     -14.4703      2.00000
     30     -14.4659      2.00000
     31     -14.4649      2.00000
     32     -14.4620      2.00000
     33      -9.9202      2.00000
     34      -9.8899      2.00000
     35      -9.8378      2.00000
     36      -9.8092      2.00000
     37      -9.7192      2.00000
     38      -9.6564      2.00000
     39      -9.6423      2.00000
     40      -9.6174      2.00000
     41      -9.2381      2.00000
     42      -9.1811      2.00000
     43      -9.0572      2.00000
     44      -9.0239      2.00000
     45      -8.6129      2.00000
     46      -8.6038      2.00000
     47      -8.5888      2.00000
     48      -8.5785      2.00000
     49      -8.4777      2.00000
     50      -8.4194      2.00000
     51      -8.3012      2.00000
     52      -8.2593      2.00000
     53      -8.2434      2.00000
     54      -8.1912      2.00000
     55      -8.1124      2.00000
     56      -7.9658      2.00000
     57      -7.5919      2.00000
     58      -7.5286      2.00000
     59      -7.4520      2.00000
     60      -7.4198      2.00000
     61      -7.4184      2.00000
     62      -7.3915      2.00000
     63      -7.3869      2.00000
     64      -7.3549      2.00000
     65      -7.1442      2.00000
     66      -7.1304      2.00000
     67      -7.0802      2.00000
     68      -7.0583      2.00000
     69      -6.7844      2.00000
     70      -6.7321      2.00000
     71      -6.6846      2.00000
     72      -6.6385      2.00000
     73      -6.5892      2.00000
     74      -6.5633      2.00000
     75      -6.4223      2.00000
     76      -6.3957      2.00000
     77      -6.3064      2.00000
     78      -6.2469      2.00000
     79      -6.2130      2.00000
     80      -6.1394      2.00000
     81      -5.9839      2.00000
     82      -5.8501      2.00000
     83      -5.8434      2.00000
     84      -5.7283      2.00000
     85      -5.6907      2.00000
     86      -5.6163      2.00000
     87      -5.5831      2.00000
     88      -5.5581      2.00000
     89      -5.5088      2.00000
     90      -5.4921      2.00000
     91      -5.4297      2.00000
     92      -5.4175      2.00000
     93      -5.1947      2.00000
     94      -5.1625      2.00000
     95      -5.1491      2.00000
     96      -5.0750      2.00000
     97      -4.8652      2.00000
     98      -4.8105      2.00000
     99      -4.7858      2.00000
    100      -4.6898      2.00000
    101      -4.6796      2.00000
    102      -4.6265      2.00000
    103      -4.6241      2.00000
    104      -4.5686      2.00000
    105      -4.5652      2.00000
    106      -4.5114      2.00000
    107      -4.4949      2.00000
    108      -4.4376      2.00000
    109      -4.2505      2.00000
    110      -4.2280      2.00000
    111      -4.1590      2.00000
    112      -4.1434      2.00000
    113      -4.1036      2.00000
    114      -4.0447      2.00000
    115      -4.0226      2.00000
    116      -3.9781      2.00000
    117      -3.6300      2.00000
    118      -3.2891      2.00000
    119      -3.2717      2.00000
    120      -3.1071      2.00000
    121      -2.6447      2.00000
    122      -2.6419      2.00000
    123      -2.5925      2.00000
    124      -2.5398      2.00000
    125      -2.4784      2.00000
    126      -2.4322      2.00000
    127      -2.4002      2.00000
    128      -2.3948      2.00000
    129      -2.3096      2.00000
    130      -2.2703      2.00000
    131      -2.2416      2.00000
    132      -2.1999      2.00000
    133      -2.1936      2.00000
    134      -2.1640      2.00000
    135      -2.1443      2.00000
    136      -2.1192      2.00000
    137      -2.0765      2.00000
    138      -2.0134      2.00000
    139      -1.9746      2.00000
    140      -1.8599      2.00000
    141      -1.8547      2.00000
    142      -1.7247      2.00000
    143      -1.6654      2.00000
    144      -1.6587      2.00000
    145      -1.3639      2.00000
    146      -1.2941      2.00000
    147      -1.2858      2.00000
    148      -1.2698      2.00000
    149      -1.1884      2.00000
    150      -1.1799      2.00000
    151      -1.0920      2.00000
    152      -1.0399      2.00001
    153      -0.9925      2.00011
    154      -0.9057      2.00739
    155      -0.8507      2.03977
    156      -0.8224      2.06455
    157       3.6045      0.00000
    158       3.6745      0.00000
    159       3.7528      0.00000
    160       3.8165      0.00000
    161       3.8487      0.00000
    162       3.8736      0.00000
    163       3.9535      0.00000
    164       3.9891      0.00000
    165       4.0920      0.00000
    166       4.1533      0.00000
    167       4.2198      0.00000
    168       4.3339      0.00000
    169       4.8237      0.00000
    170       5.2867      0.00000
    171       5.2950      0.00000
    172       5.6498      0.00000
    173       6.0304      0.00000
    174       6.0914      0.00000
    175       6.2629      0.00000
    176       6.3034      0.00000
    177       6.5856      0.00000
    178       6.6047      0.00000
    179       6.7460      0.00000
    180       6.8538      0.00000
    181       6.9321      0.00000
    182       7.0506      0.00000
    183       7.1385      0.00000
    184       7.2958      0.00000
    185       7.4424      0.00000
    186       7.5840      0.00000
    187       7.6271      0.00000
    188       7.8732      0.00000
    189       7.9652      0.00000
    190       7.9949      0.00000
    191       8.1619      0.00000
    192       8.1965      0.00000
    193       8.3443      0.00000
    194       8.4211      0.00000
    195       8.4649      0.00000
    196       8.5285      0.00000
    197       8.6298      0.00000
    198       8.7004      0.00000
    199       8.7920      0.00000
    200       8.9007      0.00000
    201       9.0005      0.00000
    202       9.1249      0.00000
    203       9.1606      0.00000
    204       9.2226      0.00000
    205       9.2456      0.00000
    206       9.2977      0.00000
    207       9.3235      0.00000
    208       9.5388      0.00000
    209       9.6533      0.00000
    210       9.7173      0.00000
    211       9.9637      0.00000
    212      10.0191      0.00000
    213      10.0674      0.00000
    214      10.0989      0.00000
    215      10.1425      0.00000
    216      10.1594      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0203      2.00000
      2     -21.9982      2.00000
      3     -21.9684      2.00000
      4     -21.9560      2.00000
      5     -21.8781      2.00000
      6     -21.8765      2.00000
      7     -21.8429      2.00000
      8     -21.8358      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7850      2.00000
     12     -21.7757      2.00000
     13     -20.0387      2.00000
     14     -20.0345      2.00000
     15     -20.0321      2.00000
     16     -20.0313      2.00000
     17     -19.7817      2.00000
     18     -19.7545      2.00000
     19     -19.7027      2.00000
     20     -19.6873      2.00000
     21     -19.6029      2.00000
     22     -19.6018      2.00000
     23     -19.5479      2.00000
     24     -19.5455      2.00000
     25     -19.5062      2.00000
     26     -19.5008      2.00000
     27     -19.4690      2.00000
     28     -19.4636      2.00000
     29     -14.4695      2.00000
     30     -14.4654      2.00000
     31     -14.4646      2.00000
     32     -14.4628      2.00000
     33      -9.8340      2.00000
     34      -9.8047      2.00000
     35      -9.7554      2.00000
     36      -9.7128      2.00000
     37      -9.6373      2.00000
     38      -9.6269      2.00000
     39      -9.5853      2.00000
     40      -9.5589      2.00000
     41      -9.3843      2.00000
     42      -9.2984      2.00000
     43      -9.2660      2.00000
     44      -9.2199      2.00000
     45      -8.7181      2.00000
     46      -8.7074      2.00000
     47      -8.5847      2.00000
     48      -8.5770      2.00000
     49      -8.4118      2.00000
     50      -8.3614      2.00000
     51      -8.3033      2.00000
     52      -8.2789      2.00000
     53      -8.2112      2.00000
     54      -8.1355      2.00000
     55      -8.1140      2.00000
     56      -7.9878      2.00000
     57      -7.5385      2.00000
     58      -7.5206      2.00000
     59      -7.4933      2.00000
     60      -7.4701      2.00000
     61      -7.3992      2.00000
     62      -7.3760      2.00000
     63      -7.3638      2.00000
     64      -7.3449      2.00000
     65      -7.0980      2.00000
     66      -7.0931      2.00000
     67      -7.0755      2.00000
     68      -7.0478      2.00000
     69      -6.7525      2.00000
     70      -6.6891      2.00000
     71      -6.6786      2.00000
     72      -6.6456      2.00000
     73      -6.5768      2.00000
     74      -6.5548      2.00000
     75      -6.4778      2.00000
     76      -6.4299      2.00000
     77      -6.3237      2.00000
     78      -6.3089      2.00000
     79      -6.2459      2.00000
     80      -6.2015      2.00000
     81      -5.9887      2.00000
     82      -5.9275      2.00000
     83      -5.8111      2.00000
     84      -5.7795      2.00000
     85      -5.6429      2.00000
     86      -5.6087      2.00000
     87      -5.5754      2.00000
     88      -5.5407      2.00000
     89      -5.5044      2.00000
     90      -5.4855      2.00000
     91      -5.4175      2.00000
     92      -5.3654      2.00000
     93      -5.2244      2.00000
     94      -5.1649      2.00000
     95      -5.1198      2.00000
     96      -5.1049      2.00000
     97      -4.8880      2.00000
     98      -4.8297      2.00000
     99      -4.7763      2.00000
    100      -4.7383      2.00000
    101      -4.6965      2.00000
    102      -4.6694      2.00000
    103      -4.6252      2.00000
    104      -4.6128      2.00000
    105      -4.5838      2.00000
    106      -4.5136      2.00000
    107      -4.4629      2.00000
    108      -4.4261      2.00000
    109      -4.2657      2.00000
    110      -4.2481      2.00000
    111      -4.2406      2.00000
    112      -4.2155      2.00000
    113      -4.1148      2.00000
    114      -4.0410      2.00000
    115      -4.0098      2.00000
    116      -3.8815      2.00000
    117      -3.3339      2.00000
    118      -3.1317      2.00000
    119      -2.9356      2.00000
    120      -2.8811      2.00000
    121      -2.8043      2.00000
    122      -2.7642      2.00000
    123      -2.6222      2.00000
    124      -2.5344      2.00000
    125      -2.4786      2.00000
    126      -2.4231      2.00000
    127      -2.3665      2.00000
    128      -2.3341      2.00000
    129      -2.2971      2.00000
    130      -2.2730      2.00000
    131      -2.2432      2.00000
    132      -2.2118      2.00000
    133      -2.1752      2.00000
    134      -2.1124      2.00000
    135      -2.0785      2.00000
    136      -2.0480      2.00000
    137      -2.0131      2.00000
    138      -1.9906      2.00000
    139      -1.9592      2.00000
    140      -1.9281      2.00000
    141      -1.8614      2.00000
    142      -1.7997      2.00000
    143      -1.7540      2.00000
    144      -1.7387      2.00000
    145      -1.4824      2.00000
    146      -1.4487      2.00000
    147      -1.3473      2.00000
    148      -1.2885      2.00000
    149      -1.2328      2.00000
    150      -1.1690      2.00000
    151      -1.1337      2.00000
    152      -1.1049      2.00000
    153      -0.9577      2.00075
    154      -0.8919      2.01218
    155      -0.8309      2.05786
    156      -0.7745      2.02520
    157       3.5982      0.00000
    158       3.6423      0.00000
    159       3.7070      0.00000
    160       3.7632      0.00000
    161       3.8267      0.00000
    162       3.8764      0.00000
    163       3.9080      0.00000
    164       3.9482      0.00000
    165       4.1311      0.00000
    166       4.2149      0.00000
    167       4.2638      0.00000
    168       4.3311      0.00000
    169       5.0685      0.00000
    170       5.4355      0.00000
    171       5.5035      0.00000
    172       5.7118      0.00000
    173       5.8471      0.00000
    174       5.9916      0.00000
    175       6.0475      0.00000
    176       6.1662      0.00000
    177       6.3454      0.00000
    178       6.3964      0.00000
    179       6.4618      0.00000
    180       6.6037      0.00000
    181       7.0565      0.00000
    182       7.1052      0.00000
    183       7.2686      0.00000
    184       7.3395      0.00000
    185       7.6645      0.00000
    186       7.7636      0.00000
    187       7.8520      0.00000
    188       7.9522      0.00000
    189       8.0363      0.00000
    190       8.0675      0.00000
    191       8.1402      0.00000
    192       8.2204      0.00000
    193       8.3416      0.00000
    194       8.3694      0.00000
    195       8.4278      0.00000
    196       8.4788      0.00000
    197       8.6125      0.00000
    198       8.6655      0.00000
    199       8.8244      0.00000
    200       8.9425      0.00000
    201       9.0517      0.00000
    202       9.1133      0.00000
    203       9.1669      0.00000
    204       9.2740      0.00000
    205       9.3048      0.00000
    206       9.4131      0.00000
    207       9.5096      0.00000
    208       9.5713      0.00000
    209       9.6613      0.00000
    210       9.7460      0.00000
    211       9.8153      0.00000
    212       9.8996      0.00000
    213       9.9864      0.00000
    214      10.0338      0.00000
    215      10.1098      0.00000
    216      10.1519      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0422      2.00000
      2     -22.0153      2.00000
      3     -21.9389      2.00000
      4     -21.9320      2.00000
      5     -21.9004      2.00000
      6     -21.8942      2.00000
      7     -21.8303      2.00000
      8     -21.8236      2.00000
      9     -21.8065      2.00000
     10     -21.7993      2.00000
     11     -21.7888      2.00000
     12     -21.7739      2.00000
     13     -20.0394      2.00000
     14     -20.0342      2.00000
     15     -20.0326      2.00000
     16     -20.0309      2.00000
     17     -19.8170      2.00000
     18     -19.7823      2.00000
     19     -19.6593      2.00000
     20     -19.6499      2.00000
     21     -19.6387      2.00000
     22     -19.6336      2.00000
     23     -19.5343      2.00000
     24     -19.5315      2.00000
     25     -19.4985      2.00000
     26     -19.4782      2.00000
     27     -19.4731      2.00000
     28     -19.4711      2.00000
     29     -14.4702      2.00000
     30     -14.4659      2.00000
     31     -14.4648      2.00000
     32     -14.4620      2.00000
     33      -9.8446      2.00000
     34      -9.7931      2.00000
     35      -9.7719      2.00000
     36      -9.7056      2.00000
     37      -9.6741      2.00000
     38      -9.6379      2.00000
     39      -9.5731      2.00000
     40      -9.5264      2.00000
     41      -9.4218      2.00000
     42      -9.2915      2.00000
     43      -9.2446      2.00000
     44      -9.2042      2.00000
     45      -8.7081      2.00000
     46      -8.6972      2.00000
     47      -8.5788      2.00000
     48      -8.5751      2.00000
     49      -8.4454      2.00000
     50      -8.4306      2.00000
     51      -8.2645      2.00000
     52      -8.2590      2.00000
     53      -8.2133      2.00000
     54      -8.1843      2.00000
     55      -8.0545      2.00000
     56      -7.9387      2.00000
     57      -7.5550      2.00000
     58      -7.5192      2.00000
     59      -7.4899      2.00000
     60      -7.4625      2.00000
     61      -7.4230      2.00000
     62      -7.3797      2.00000
     63      -7.3591      2.00000
     64      -7.3429      2.00000
     65      -7.1033      2.00000
     66      -7.0995      2.00000
     67      -7.0731      2.00000
     68      -7.0384      2.00000
     69      -6.7318      2.00000
     70      -6.6768      2.00000
     71      -6.6714      2.00000
     72      -6.6220      2.00000
     73      -6.5969      2.00000
     74      -6.5854      2.00000
     75      -6.4891      2.00000
     76      -6.4871      2.00000
     77      -6.3052      2.00000
     78      -6.3010      2.00000
     79      -6.2260      2.00000
     80      -6.2188      2.00000
     81      -6.0026      2.00000
     82      -5.9210      2.00000
     83      -5.7786      2.00000
     84      -5.7516      2.00000
     85      -5.6554      2.00000
     86      -5.5927      2.00000
     87      -5.5821      2.00000
     88      -5.5487      2.00000
     89      -5.5110      2.00000
     90      -5.4610      2.00000
     91      -5.4120      2.00000
     92      -5.3728      2.00000
     93      -5.2129      2.00000
     94      -5.1971      2.00000
     95      -5.1012      2.00000
     96      -5.0975      2.00000
     97      -4.8522      2.00000
     98      -4.8304      2.00000
     99      -4.7711      2.00000
    100      -4.7231      2.00000
    101      -4.6762      2.00000
    102      -4.6626      2.00000
    103      -4.6127      2.00000
    104      -4.5614      2.00000
    105      -4.5479      2.00000
    106      -4.5122      2.00000
    107      -4.4855      2.00000
    108      -4.4492      2.00000
    109      -4.2612      2.00000
    110      -4.2405      2.00000
    111      -4.2060      2.00000
    112      -4.2023      2.00000
    113      -4.1594      2.00000
    114      -4.0601      2.00000
    115      -4.0570      2.00000
    116      -4.0016      2.00000
    117      -3.4911      2.00000
    118      -3.2127      2.00000
    119      -3.0635      2.00000
    120      -2.9917      2.00000
    121      -2.6190      2.00000
    122      -2.6126      2.00000
    123      -2.5440      2.00000
    124      -2.5343      2.00000
    125      -2.4466      2.00000
    126      -2.4234      2.00000
    127      -2.4093      2.00000
    128      -2.3029      2.00000
    129      -2.3012      2.00000
    130      -2.2638      2.00000
    131      -2.2496      2.00000
    132      -2.1938      2.00000
    133      -2.1837      2.00000
    134      -2.1630      2.00000
    135      -2.1167      2.00000
    136      -2.1044      2.00000
    137      -2.0174      2.00000
    138      -2.0167      2.00000
    139      -1.9459      2.00000
    140      -1.9210      2.00000
    141      -1.8352      2.00000
    142      -1.8167      2.00000
    143      -1.7741      2.00000
    144      -1.7208      2.00000
    145      -1.4763      2.00000
    146      -1.4475      2.00000
    147      -1.2748      2.00000
    148      -1.2674      2.00000
    149      -1.1787      2.00000
    150      -1.1452      2.00000
    151      -1.0646      2.00000
    152      -1.0283      2.00001
    153      -1.0072      2.00005
    154      -0.8854      2.01516
    155      -0.8643      2.02845
    156      -0.8235      2.06377
    157       3.5516      0.00000
    158       3.5770      0.00000
    159       3.7222      0.00000
    160       3.7628      0.00000
    161       3.8026      0.00000
    162       3.8609      0.00000
    163       3.9237      0.00000
    164       3.9616      0.00000
    165       4.1981      0.00000
    166       4.2080      0.00000
    167       4.2903      0.00000
    168       4.3679      0.00000
    169       4.9109      0.00000
    170       5.3499      0.00000
    171       5.5837      0.00000
    172       5.7685      0.00000
    173       6.0292      0.00000
    174       6.1444      0.00000
    175       6.1577      0.00000
    176       6.3169      0.00000
    177       6.3368      0.00000
    178       6.4101      0.00000
    179       6.5730      0.00000
    180       6.7099      0.00000
    181       6.9489      0.00000
    182       6.9758      0.00000
    183       7.1236      0.00000
    184       7.1962      0.00000
    185       7.6624      0.00000
    186       7.6812      0.00000
    187       7.8113      0.00000
    188       7.9211      0.00000
    189       7.9339      0.00000
    190       8.0557      0.00000
    191       8.0908      0.00000
    192       8.1275      0.00000
    193       8.2214      0.00000
    194       8.2392      0.00000
    195       8.3916      0.00000
    196       8.5043      0.00000
    197       8.5405      0.00000
    198       8.6683      0.00000
    199       8.8123      0.00000
    200       8.8979      0.00000
    201       8.9015      0.00000
    202       9.0832      0.00000
    203       9.1803      0.00000
    204       9.2040      0.00000
    205       9.2528      0.00000
    206       9.4718      0.00000
    207       9.5544      0.00000
    208       9.6841      0.00000
    209       9.7501      0.00000
    210       9.8039      0.00000
    211       9.8841      0.00000
    212       9.9221      0.00000
    213       9.9906      0.00000
    214      10.0888      0.00000
    215      10.1243      0.00000
    216      10.2182      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0201      2.00000
      2     -21.9985      2.00000
      3     -21.9683      2.00000
      4     -21.9559      2.00000
      5     -21.8789      2.00000
      6     -21.8756      2.00000
      7     -21.8434      2.00000
      8     -21.8356      2.00000
      9     -21.8120      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7756      2.00000
     13     -20.0387      2.00000
     14     -20.0343      2.00000
     15     -20.0323      2.00000
     16     -20.0312      2.00000
     17     -19.7816      2.00000
     18     -19.7548      2.00000
     19     -19.7023      2.00000
     20     -19.6876      2.00000
     21     -19.6032      2.00000
     22     -19.6015      2.00000
     23     -19.5480      2.00000
     24     -19.5454      2.00000
     25     -19.5059      2.00000
     26     -19.5011      2.00000
     27     -19.4690      2.00000
     28     -19.4636      2.00000
     29     -14.4695      2.00000
     30     -14.4654      2.00000
     31     -14.4647      2.00000
     32     -14.4628      2.00000
     33      -9.8351      2.00000
     34      -9.8039      2.00000
     35      -9.7527      2.00000
     36      -9.7155      2.00000
     37      -9.6377      2.00000
     38      -9.6262      2.00000
     39      -9.5852      2.00000
     40      -9.5591      2.00000
     41      -9.3847      2.00000
     42      -9.2977      2.00000
     43      -9.2659      2.00000
     44      -9.2204      2.00000
     45      -8.7181      2.00000
     46      -8.7074      2.00000
     47      -8.5846      2.00000
     48      -8.5772      2.00000
     49      -8.4124      2.00000
     50      -8.3599      2.00000
     51      -8.3040      2.00000
     52      -8.2777      2.00000
     53      -8.2132      2.00000
     54      -8.1349      2.00000
     55      -8.1136      2.00000
     56      -7.9879      2.00000
     57      -7.5385      2.00000
     58      -7.5196      2.00000
     59      -7.4936      2.00000
     60      -7.4707      2.00000
     61      -7.3993      2.00000
     62      -7.3760      2.00000
     63      -7.3631      2.00000
     64      -7.3458      2.00000
     65      -7.0983      2.00000
     66      -7.0909      2.00000
     67      -7.0765      2.00000
     68      -7.0484      2.00000
     69      -6.7531      2.00000
     70      -6.6888      2.00000
     71      -6.6782      2.00000
     72      -6.6455      2.00000
     73      -6.5756      2.00000
     74      -6.5566      2.00000
     75      -6.4766      2.00000
     76      -6.4311      2.00000
     77      -6.3222      2.00000
     78      -6.3098      2.00000
     79      -6.2458      2.00000
     80      -6.2018      2.00000
     81      -5.9886      2.00000
     82      -5.9276      2.00000
     83      -5.8113      2.00000
     84      -5.7797      2.00000
     85      -5.6414      2.00000
     86      -5.6117      2.00000
     87      -5.5742      2.00000
     88      -5.5397      2.00000
     89      -5.5049      2.00000
     90      -5.4855      2.00000
     91      -5.4171      2.00000
     92      -5.3656      2.00000
     93      -5.2245      2.00000
     94      -5.1646      2.00000
     95      -5.1193      2.00000
     96      -5.1057      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7756      2.00000
    100      -4.7385      2.00000
    101      -4.6968      2.00000
    102      -4.6693      2.00000
    103      -4.6252      2.00000
    104      -4.6128      2.00000
    105      -4.5836      2.00000
    106      -4.5138      2.00000
    107      -4.4629      2.00000
    108      -4.4261      2.00000
    109      -4.2658      2.00000
    110      -4.2475      2.00000
    111      -4.2405      2.00000
    112      -4.2162      2.00000
    113      -4.1149      2.00000
    114      -4.0395      2.00000
    115      -4.0112      2.00000
    116      -3.8817      2.00000
    117      -3.3343      2.00000
    118      -3.1305      2.00000
    119      -2.9356      2.00000
    120      -2.8813      2.00000
    121      -2.8041      2.00000
    122      -2.7643      2.00000
    123      -2.6225      2.00000
    124      -2.5352      2.00000
    125      -2.4786      2.00000
    126      -2.4236      2.00000
    127      -2.3663      2.00000
    128      -2.3323      2.00000
    129      -2.2979      2.00000
    130      -2.2733      2.00000
    131      -2.2430      2.00000
    132      -2.2128      2.00000
    133      -2.1741      2.00000
    134      -2.1126      2.00000
    135      -2.0781      2.00000
    136      -2.0480      2.00000
    137      -2.0133      2.00000
    138      -1.9912      2.00000
    139      -1.9597      2.00000
    140      -1.9272      2.00000
    141      -1.8607      2.00000
    142      -1.7999      2.00000
    143      -1.7548      2.00000
    144      -1.7385      2.00000
    145      -1.4828      2.00000
    146      -1.4482      2.00000
    147      -1.3472      2.00000
    148      -1.2881      2.00000
    149      -1.2341      2.00000
    150      -1.1682      2.00000
    151      -1.1344      2.00000
    152      -1.1054      2.00000
    153      -0.9559      2.00082
    154      -0.8920      2.01213
    155      -0.8317      2.05711
    156      -0.7744      2.02483
    157       3.5982      0.00000
    158       3.6428      0.00000
    159       3.7056      0.00000
    160       3.7633      0.00000
    161       3.8283      0.00000
    162       3.8777      0.00000
    163       3.9053      0.00000
    164       3.9483      0.00000
    165       4.1320      0.00000
    166       4.2156      0.00000
    167       4.2621      0.00000
    168       4.3316      0.00000
    169       5.0685      0.00000
    170       5.4355      0.00000
    171       5.5037      0.00000
    172       5.7118      0.00000
    173       5.8475      0.00000
    174       5.9911      0.00000
    175       6.0463      0.00000
    176       6.1670      0.00000
    177       6.3464      0.00000
    178       6.3975      0.00000
    179       6.4608      0.00000
    180       6.6032      0.00000
    181       7.0556      0.00000
    182       7.1064      0.00000
    183       7.2673      0.00000
    184       7.3403      0.00000
    185       7.6647      0.00000
    186       7.7629      0.00000
    187       7.8534      0.00000
    188       7.9515      0.00000
    189       8.0363      0.00000
    190       8.0692      0.00000
    191       8.1407      0.00000
    192       8.2200      0.00000
    193       8.3408      0.00000
    194       8.3681      0.00000
    195       8.4281      0.00000
    196       8.4778      0.00000
    197       8.6100      0.00000
    198       8.6644      0.00000
    199       8.8263      0.00000
    200       8.9432      0.00000
    201       9.0526      0.00000
    202       9.1137      0.00000
    203       9.1685      0.00000
    204       9.2751      0.00000
    205       9.3038      0.00000
    206       9.4129      0.00000
    207       9.5094      0.00000
    208       9.5708      0.00000
    209       9.6629      0.00000
    210       9.7460      0.00000
    211       9.8150      0.00000
    212       9.9001      0.00000
    213       9.9867      0.00000
    214      10.0330      0.00000
    215      10.1083      0.00000
    216      10.1506      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0212      2.00000
      2     -21.9967      2.00000
      3     -21.9700      2.00000
      4     -21.9544      2.00000
      5     -21.8791      2.00000
      6     -21.8768      2.00000
      7     -21.8426      2.00000
      8     -21.8355      2.00000
      9     -21.8121      2.00000
     10     -21.8013      2.00000
     11     -21.7851      2.00000
     12     -21.7758      2.00000
     13     -20.0388      2.00000
     14     -20.0342      2.00000
     15     -20.0321      2.00000
     16     -20.0314      2.00000
     17     -19.7832      2.00000
     18     -19.7524      2.00000
     19     -19.7049      2.00000
     20     -19.6846      2.00000
     21     -19.6051      2.00000
     22     -19.6020      2.00000
     23     -19.5476      2.00000
     24     -19.5448      2.00000
     25     -19.5062      2.00000
     26     -19.5006      2.00000
     27     -19.4683      2.00000
     28     -19.4645      2.00000
     29     -14.4695      2.00000
     30     -14.4654      2.00000
     31     -14.4646      2.00000
     32     -14.4628      2.00000
     33      -9.8350      2.00000
     34      -9.8034      2.00000
     35      -9.7538      2.00000
     36      -9.7148      2.00000
     37      -9.6380      2.00000
     38      -9.6268      2.00000
     39      -9.5847      2.00000
     40      -9.5589      2.00000
     41      -9.3842      2.00000
     42      -9.2989      2.00000
     43      -9.2649      2.00000
     44      -9.2207      2.00000
     45      -8.7193      2.00000
     46      -8.7064      2.00000
     47      -8.5854      2.00000
     48      -8.5762      2.00000
     49      -8.4118      2.00000
     50      -8.3623      2.00000
     51      -8.3031      2.00000
     52      -8.2775      2.00000
     53      -8.2105      2.00000
     54      -8.1360      2.00000
     55      -8.1142      2.00000
     56      -7.9873      2.00000
     57      -7.5396      2.00000
     58      -7.5202      2.00000
     59      -7.4933      2.00000
     60      -7.4701      2.00000
     61      -7.3994      2.00000
     62      -7.3757      2.00000
     63      -7.3643      2.00000
     64      -7.3446      2.00000
     65      -7.0998      2.00000
     66      -7.0910      2.00000
     67      -7.0755      2.00000
     68      -7.0480      2.00000
     69      -6.7541      2.00000
     70      -6.6900      2.00000
     71      -6.6782      2.00000
     72      -6.6467      2.00000
     73      -6.5744      2.00000
     74      -6.5549      2.00000
     75      -6.4768      2.00000
     76      -6.4296      2.00000
     77      -6.3227      2.00000
     78      -6.3091      2.00000
     79      -6.2457      2.00000
     80      -6.2031      2.00000
     81      -5.9897      2.00000
     82      -5.9264      2.00000
     83      -5.8125      2.00000
     84      -5.7788      2.00000
     85      -5.6423      2.00000
     86      -5.6091      2.00000
     87      -5.5749      2.00000
     88      -5.5420      2.00000
     89      -5.5040      2.00000
     90      -5.4850      2.00000
     91      -5.4172      2.00000
     92      -5.3657      2.00000
     93      -5.2241      2.00000
     94      -5.1649      2.00000
     95      -5.1201      2.00000
     96      -5.1050      2.00000
     97      -4.8883      2.00000
     98      -4.8297      2.00000
     99      -4.7764      2.00000
    100      -4.7382      2.00000
    101      -4.6964      2.00000
    102      -4.6694      2.00000
    103      -4.6250      2.00000
    104      -4.6130      2.00000
    105      -4.5833      2.00000
    106      -4.5138      2.00000
    107      -4.4626      2.00000
    108      -4.4262      2.00000
    109      -4.2652      2.00000
    110      -4.2480      2.00000
    111      -4.2407      2.00000
    112      -4.2162      2.00000
    113      -4.1145      2.00000
    114      -4.0407      2.00000
    115      -4.0108      2.00000
    116      -3.8808      2.00000
    117      -3.3346      2.00000
    118      -3.1315      2.00000
    119      -2.9330      2.00000
    120      -2.8793      2.00000
    121      -2.8050      2.00000
    122      -2.7651      2.00000
    123      -2.6227      2.00000
    124      -2.5368      2.00000
    125      -2.4777      2.00000
    126      -2.4235      2.00000
    127      -2.3662      2.00000
    128      -2.3338      2.00000
    129      -2.2979      2.00000
    130      -2.2730      2.00000
    131      -2.2439      2.00000
    132      -2.2121      2.00000
    133      -2.1744      2.00000
    134      -2.1127      2.00000
    135      -2.0781      2.00000
    136      -2.0482      2.00000
    137      -2.0133      2.00000
    138      -1.9906      2.00000
    139      -1.9613      2.00000
    140      -1.9281      2.00000
    141      -1.8612      2.00000
    142      -1.7993      2.00000
    143      -1.7532      2.00000
    144      -1.7381      2.00000
    145      -1.4820      2.00000
    146      -1.4487      2.00000
    147      -1.3466      2.00000
    148      -1.2879      2.00000
    149      -1.2330      2.00000
    150      -1.1692      2.00000
    151      -1.1347      2.00000
    152      -1.1055      2.00000
    153      -0.9561      2.00081
    154      -0.8925      2.01193
    155      -0.8303      2.05836
    156      -0.7753      2.02802
    157       3.5984      0.00000
    158       3.6439      0.00000
    159       3.7030      0.00000
    160       3.7654      0.00000
    161       3.8265      0.00000
    162       3.8757      0.00000
    163       3.9085      0.00000
    164       3.9488      0.00000
    165       4.1314      0.00000
    166       4.2148      0.00000
    167       4.2632      0.00000
    168       4.3312      0.00000
    169       5.0681      0.00000
    170       5.4362      0.00000
    171       5.5034      0.00000
    172       5.7117      0.00000
    173       5.8476      0.00000
    174       5.9911      0.00000
    175       6.0471      0.00000
    176       6.1670      0.00000
    177       6.3461      0.00000
    178       6.3969      0.00000
    179       6.4606      0.00000
    180       6.6034      0.00000
    181       7.0555      0.00000
    182       7.1063      0.00000
    183       7.2681      0.00000
    184       7.3398      0.00000
    185       7.6646      0.00000
    186       7.7633      0.00000
    187       7.8524      0.00000
    188       7.9510      0.00000
    189       8.0365      0.00000
    190       8.0693      0.00000
    191       8.1391      0.00000
    192       8.2221      0.00000
    193       8.3406      0.00000
    194       8.3678      0.00000
    195       8.4290      0.00000
    196       8.4784      0.00000
    197       8.6130      0.00000
    198       8.6649      0.00000
    199       8.8265      0.00000
    200       8.9415      0.00000
    201       9.0507      0.00000
    202       9.1140      0.00000
    203       9.1674      0.00000
    204       9.2732      0.00000
    205       9.3056      0.00000
    206       9.4121      0.00000
    207       9.5105      0.00000
    208       9.5717      0.00000
    209       9.6614      0.00000
    210       9.7453      0.00000
    211       9.8146      0.00000
    212       9.8999      0.00000
    213       9.9872      0.00000
    214      10.0335      0.00000
    215      10.1077      0.00000
    216      10.1520      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.379  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.624   0.022   0.094
  0.037  -0.046  -0.017  -9.408  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.482
 -0.127   0.162  11.624   0.022   0.094 -14.097  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.914  -0.054
 -0.039   0.049   0.094   0.040  11.482  -0.126  -0.054 -13.906
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.562   0.000   5.132
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.875   1.710   0.000   2.585
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.629   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.663
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.756   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.393   9.916  10.687
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.944 131.271  39.663 249.879

    CHARGE:  cpu time    0.06: real time    0.07
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.77
    STRESS:  cpu time    7.54: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3833.36471 -2963.33127 -3821.39131    -1.40102     0.82642     0.07519
  Hartree  3197.51074  3662.18056  3273.82993    -0.61932     0.39017     0.13920
  E(xc)   -1437.41680 -1435.01626 -1436.89628    -0.00106     0.00118     0.00009
  Local   -3197.45452 -4502.83139 -3306.06059     1.85181    -1.17048    -0.22164
  n-local  -948.37670  -979.47540  -965.28472     0.00180     0.01154    -0.00368
  augment   313.68946   319.30226   317.87463     0.00712    -0.00796     0.00441
  Kinetic  5261.15420  5254.31444  5293.58947     0.09773    -0.12784     0.03568
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.93541     0.33668     0.85487    -0.06294    -0.07697     0.02926
  in kB       1.96127     0.70591     1.79239    -0.13196    -0.16138     0.06134
  external pressure =        1.49 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.147E-02 -.214E-03 -.331E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.788E-03 -.707E-04 0.294E-02
   0.100E+03 0.910E+02 -.114E+03   -.884E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.166E-02 0.200E-03 -.308E-02
   -.100E+03 -.910E+02 -.114E+03   0.884E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.112E-02 -.421E-04 0.350E-02
   0.834E+02 -.988E+02 -.105E+03   -.123E+03 0.913E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.124E-02 -.833E-03 -.361E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.261E-03 -.175E-03 0.311E-02
   0.833E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.836E-03 0.307E-03 -.312E-02
   -.833E+02 -.987E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.746E+01 -.117E+02   0.827E-03 0.308E-03 0.352E-02
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.194E+02   0.267E-02 -.872E-04 -.417E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.402E-03 0.391E-03 0.330E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.439E-03 -.193E-03 -.353E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.575E-04 -.753E-04 0.342E-02
   -.647E+02 -.760E+02 0.127E+03   0.476E+02 0.109E+03 -.147E+03   0.171E+02 -.329E+02 0.192E+02   0.191E-02 0.509E-02 -.150E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.977E-03 -.121E-03 0.329E-02
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.807E-03 0.384E-03 -.308E-02
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.943E-03 0.321E-03 0.373E-02
   -.820E+02 -.160E+03 -.485E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.558E-03 0.598E-03 -.196E-02
   0.820E+02 0.160E+03 -.487E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.306E-03 -.506E-03 0.151E-02
   -.818E+02 0.160E+03 -.500E+01   0.911E+02 -.183E+03 -.285E+02   -.932E+01 0.228E+02 0.335E+02   -.422E-03 0.521E-03 -.157E-02
   0.819E+02 -.160E+03 -.488E+01   -.912E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.412E-03 -.305E-03 0.191E-02
   0.994E+01 -.161E+03 0.407E+01   -.198E+02 0.185E+03 0.298E+02   0.983E+01 -.245E+02 -.338E+02   0.246E-03 0.118E-03 0.252E-02
   -.993E+01 0.161E+03 0.421E+01   0.198E+02 -.185E+03 0.296E+02   -.983E+01 0.245E+02 -.339E+02   0.704E-03 -.263E-03 -.267E-02
   0.997E+01 0.161E+03 0.405E+01   -.198E+02 -.185E+03 0.298E+02   0.983E+01 0.245E+02 -.338E+02   -.119E-03 0.238E-03 0.244E-02
   -.101E+02 -.161E+03 0.425E+01   0.199E+02 0.185E+03 0.296E+02   -.983E+01 -.245E+02 -.338E+02   -.336E-03 -.703E-03 -.316E-02
   -.588E+02 0.810E+02 0.411E+02   0.632E+02 -.860E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.990E-03 -.140E-03 -.240E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.529E-03 -.297E-04 0.212E-02
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.725E-03 0.233E-03 -.214E-02
   0.587E+02 0.811E+02 0.409E+02   -.632E+02 -.861E+02 -.449E+02   0.439E+01 0.494E+01 0.395E+01   0.682E-03 0.908E-05 0.239E-02
   0.418E+02 0.398E+02 -.913E+02   -.448E+02 -.434E+02 0.978E+02   0.297E+01 0.346E+01 -.631E+01   0.225E-02 0.181E-03 -.344E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.486E-03 0.170E-03 0.245E-02
   0.425E+02 -.388E+02 -.920E+02   -.455E+02 0.422E+02 0.984E+02   0.301E+01 -.343E+01 -.637E+01   -.958E-03 0.116E-03 -.197E-02
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.537E-03 -.136E-04 0.247E-02
   -.271E+02 0.110E+03 -.470E+01   0.274E+02 -.118E+03 0.455E+01   -.290E+00 0.777E+01 0.151E+00   0.374E-03 0.329E-03 0.198E-03
   0.271E+02 -.110E+03 -.466E+01   -.274E+02 0.118E+03 0.452E+01   0.289E+00 -.777E+01 0.150E+00   0.146E-03 0.423E-03 -.324E-03
   -.270E+02 -.110E+03 -.475E+01   0.273E+02 0.118E+03 0.460E+01   -.289E+00 -.777E+01 0.152E+00   -.293E-03 0.778E-04 0.781E-03
   0.270E+02 0.110E+03 -.469E+01   -.273E+02 -.118E+03 0.454E+01   0.290E+00 0.777E+01 0.151E+00   -.262E-03 -.649E-03 -.551E-03
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.397E+02 -.254E+02   -.316E+01 0.372E+01 0.292E+01   0.161E-03 -.801E-04 -.711E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.150E-03 -.269E-04 0.587E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.309E-03 0.481E-04 -.550E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.138E-03 0.119E-04 0.650E-03
   0.201E+02 0.209E+02 -.458E+02   -.223E+02 -.233E+02 0.505E+02   0.222E+01 0.246E+01 -.466E+01   0.338E-03 0.170E-03 -.598E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.157E-03 0.511E-04 0.580E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.504E+02   0.222E+01 -.247E+01 -.466E+01   -.262E-03 -.512E-04 -.526E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.201E-03 -.631E-04 0.596E-03
   -.709E+01 0.548E+02 -.749E+00   0.741E+01 -.604E+02 0.651E+00   -.312E+00 0.569E+01 0.947E-01   0.954E-04 0.476E-04 0.136E-03
   0.710E+01 -.548E+02 -.743E+00   -.741E+01 0.605E+02 0.645E+00   0.312E+00 -.569E+01 0.943E-01   0.139E-05 0.229E-03 0.195E-04
   -.708E+01 -.548E+02 -.758E+00   0.740E+01 0.605E+02 0.660E+00   -.312E+00 -.569E+01 0.947E-01   -.866E-04 -.711E-04 0.213E-03
   0.707E+01 0.548E+02 -.748E+00   -.738E+01 -.604E+02 0.650E+00   0.312E+00 0.569E+01 0.947E-01   -.340E-05 -.486E-04 -.467E-04
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.337E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.409E-04 -.199E-04 -.867E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.712E-04 0.980E-04 0.140E-03
   -.118E+02 0.278E+02 0.234E+02   0.123E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.352E-04 -.147E-03 -.220E-03
   0.118E+02 -.278E+02 0.234E+02   -.123E+02 0.337E+02 -.260E+02   0.509E+00 -.593E+01 0.258E+01   0.157E-03 -.185E-03 0.163E-03
   0.361E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.352E+02   -.728E+00 0.464E+01 0.479E+01   -.131E-03 0.149E-03 -.510E-04
   -.361E+01 -.244E+02 0.305E+02   0.288E+01 0.290E+02 -.352E+02   0.728E+00 -.464E+01 0.479E+01   -.316E-04 0.284E-04 0.265E-03
   0.359E+01 -.244E+02 0.305E+02   -.287E+01 0.290E+02 -.352E+02   -.728E+00 -.464E+01 0.479E+01   0.815E-04 -.989E-04 -.180E-03
   -.358E+01 0.243E+02 0.304E+02   0.286E+01 -.290E+02 -.352E+02   0.727E+00 0.464E+01 0.479E+01   0.867E-04 0.282E-04 0.404E-03
   -.389E+02 0.803E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.120E-03 0.313E-04 0.407E-03
   0.389E+02 -.803E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.993E-04 0.687E-04 -.215E-03
   -.389E+02 -.802E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.822E-04 -.446E-04 0.170E-03
   0.390E+02 0.882E+00 -.192E+02   -.437E+02 -.187E+01 0.238E+02   0.472E+01 0.994E+00 -.457E+01   0.152E-03 -.315E-03 -.290E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.195E-03 0.145E-04 0.379E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.176E-04 0.172E-03 -.499E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.128E-03 -.124E-03 0.416E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.891E-04 -.148E-03 -.464E-03
   0.157E+02 0.323E+02 -.306E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.123E-03 -.320E-04 0.449E-03
   -.157E+02 -.323E+02 -.305E+02   0.153E+02 0.376E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.885E-04 0.155E-03 -.479E-03
   0.157E+02 -.323E+02 -.306E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.117E-03 0.266E-04 0.479E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.151E-03 -.146E-03 -.362E-03
   -.511E+02 0.364E+00 0.463E+02   0.560E+02 0.980E-01 -.493E+02   -.495E+01 -.468E+00 0.294E+01   -.344E-03 0.189E-03 0.672E-03
   0.511E+02 -.357E+00 0.464E+02   -.560E+02 -.103E+00 -.493E+02   0.495E+01 0.465E+00 0.294E+01   -.274E-03 0.342E-03 0.108E-03
   -.511E+02 -.356E+00 0.463E+02   0.561E+02 -.105E+00 -.492E+02   -.495E+01 0.467E+00 0.294E+01   0.340E-03 -.462E-03 -.989E-04
   0.513E+02 0.430E+00 0.462E+02   -.562E+02 0.354E-01 -.491E+02   0.492E+01 -.475E+00 0.297E+01   0.556E-03 -.379E-03 -.209E-03
   0.140E+03 0.201E+02 0.401E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.853E-03 0.448E-04 0.101E-02
   -.140E+03 -.201E+02 0.407E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.479E-03 0.692E-03 -.122E-02
   0.140E+03 -.201E+02 0.395E+01   -.168E+03 0.251E+02 -.195E+02   0.275E+02 -.497E+01 0.156E+02   0.105E-02 -.356E-03 0.139E-02
   -.140E+03 0.201E+02 0.407E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.379E-03 -.356E-03 -.106E-02
   -.310E+02 0.558E+01 -.968E+00   0.304E+02 -.572E+01 0.857E+00   0.650E+00 0.140E+00 0.115E+00   0.159E-02 0.266E-02 -.809E-02
   0.310E+02 -.556E+01 -.123E+01   -.304E+02 0.570E+01 0.110E+01   -.643E+00 -.144E+00 0.119E+00   0.398E-03 0.708E-03 0.725E-02
   -.302E+02 -.583E+01 -.597E+00   0.295E+02 0.598E+01 0.528E+00   0.640E+00 -.139E+00 0.824E-01   0.185E-02 -.270E-02 -.815E-02
   0.310E+02 0.555E+01 -.126E+01   -.303E+02 -.570E+01 0.112E+01   -.641E+00 0.147E+00 0.122E+00   -.594E-04 -.655E-03 0.742E-02
 -----------------------------------------------------------------------------------------------
   -.821E-01 0.206E+00 -.868E+02   -.295E-12 -.169E-12 0.167E-12   0.716E-01 -.211E+00 0.866E+02   0.123E-01 0.504E-02 -.175E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008167     -0.002329      0.002310
      5.85174      4.41008      7.77832         0.008441     -0.000593      0.003163
      7.23227      0.58482      2.05292        -0.008037     -0.000799      0.002366
      1.49040      7.06570      7.77832         0.008658      0.001060      0.003286
      1.17849      1.78907      2.03720        -0.003188      0.007706      0.002249
      7.54419      5.86146      7.76259         0.002125     -0.006307      0.003165
      5.53982      2.03619      2.03720        -0.001579     -0.006583      0.002883
      3.18285      5.61433      7.76259         0.002277      0.007471      0.002869
      3.88750      5.58035      0.47905         0.006604      0.007821     -0.026984
      4.83517      2.07017      6.20445         0.001581     -0.001326     -0.000565
      8.24884      5.89543      0.47905        -0.000437     -0.000723     -0.002297
      0.47384      1.75509      6.20445         0.001913      0.001225     -0.001225
      2.19921      7.04183      0.45133        -0.034961      0.120636     -0.122141
      6.52346      0.60869      6.16923        -0.002832      0.000219     -0.000393
      6.56055      4.43396      0.44383         0.003604      0.000639     -0.000501
      2.16213      3.21657      6.16923        -0.003010     -0.000424     -0.000836
      4.95944      4.93485      3.06032         0.002433     -0.005009     -0.004492
      3.76324      2.71567      8.78572        -0.002497      0.002421     -0.007122
      0.59810      6.54093      3.06032        -0.000303      0.005076     -0.001444
      8.12457      1.10959      8.78572        -0.001975     -0.005017     -0.004649
      4.40000      4.87738      5.22096        -0.000314     -0.006177      0.003274
      4.32268      2.77314     10.94636         0.000025      0.005565      0.001026
      0.03866      6.59841      5.22096        -0.000544      0.006070      0.005475
      8.68401      1.05212     10.94636         0.002677     -0.007494      0.003182
      2.37244      2.12406      1.73943         0.015812     -0.014336     -0.013886
      6.35023      5.52646      7.46483        -0.014844      0.016124     -0.013876
      6.73378      1.70120      1.73943         0.013852      0.016395     -0.013518
      1.98889      5.94933      7.46483        -0.014710     -0.016792     -0.014574
      2.81168      6.04831      0.95156         0.029167     -0.114208      0.137978
      5.91099      1.60222      6.67695         0.005071      0.007534      0.012706
      7.17302      5.42748      0.95156        -0.006365      0.006541      0.013115
      1.54966      2.22304      6.67695         0.005328     -0.007232      0.012898
      4.70718      4.30298      4.13649        -0.000581      0.014888      0.003525
      4.01549      3.34754      9.86189         0.001386     -0.014284      0.007082
      0.34584      7.17281      4.13649        -0.000122     -0.015901      0.001962
      8.37683      0.47772      9.86189         0.000304      0.014674      0.002829
      2.98832      1.39735      1.17067        -0.001030      0.002821      0.001421
      5.73435      6.25318      6.89606         0.000988     -0.002195      0.001027
      7.34966      2.42791      1.17067        -0.000960     -0.002071      0.001094
      1.37301      5.22261      6.89606         0.001074      0.002301      0.001013
      2.37727      5.57205      1.85315         0.008756     -0.021139      0.002175
      6.34540      2.07847      7.57855        -0.000317     -0.001053     -0.000492
      6.73861      5.90374      1.85315         0.000334     -0.001156     -0.000600
      1.98406      1.74679      7.57855        -0.000273      0.001185     -0.000545
      4.76269      3.19589      4.11436        -0.000300      0.000998     -0.001238
      3.95998      4.45464      9.83976         0.000293     -0.001111     -0.000844
      0.40136      0.62937      4.11436        -0.000196     -0.000851     -0.001134
      8.32132      7.02115      9.83976        -0.000080      0.000686     -0.001329
      0.71609      4.85159      3.46300        -0.000260      0.002957      0.000924
      8.00658      2.79893      9.18840         0.000720     -0.002025      0.001395
      5.07743      6.62420      3.46300        -0.000987     -0.002673      0.001210
      3.64524      1.02633      9.18840        -0.000597      0.005586      0.001631
      0.74117      3.15247      3.13074        -0.002626      0.007640      0.007694
      7.98150      4.49805      8.85614         0.002718     -0.007579      0.007721
      5.10251      0.67279      3.13074        -0.002979     -0.007694      0.007914
      3.62016      6.97773      8.85614         0.001703      0.005437      0.006782
      1.38574      3.72703      4.60455        -0.002933      0.002882     -0.007476
      7.33694      3.92350     10.32994         0.002495     -0.002590     -0.006582
      5.74708      0.09823      4.60455        -0.002887     -0.002792     -0.007302
      2.97560      7.55229     10.32994         0.006507      0.007520     -0.012845
      7.95018      4.68042      4.99747         0.003605     -0.003852     -0.001680
      0.77249      2.97011     10.72287        -0.003432      0.004245     -0.001327
      3.58884      6.79537      4.99747         0.003605      0.003870     -0.001797
      5.13383      0.85515     10.72287        -0.003580     -0.002983     -0.001753
      8.13240      3.03149      5.17369        -0.000773      0.006981     -0.004009
      0.59027      4.61903     10.89909         0.000144     -0.007489     -0.003344
      3.77106      0.79377      5.17369        -0.000601     -0.007016     -0.003987
      4.95161      6.85675     10.89909         0.000147      0.004653     -0.002874
      0.63090      3.88174      3.88237         0.009480     -0.005412     -0.001137
      8.09177      3.76879      9.60776        -0.009145      0.005214     -0.001481
      4.99224      7.59405      3.88237         0.009337      0.005493     -0.001335
      3.73043      0.05648      9.60776        -0.013485     -0.010439      0.011340
      8.04581      3.79255      4.47702        -0.010608     -0.004352      0.003641
      0.67686      3.85797     10.20242         0.010710      0.004290      0.003195
      3.68447      0.03271      4.47702        -0.010606      0.004456      0.004168
      5.03820      7.61781     10.20242         0.010071     -0.002987      0.001765
      4.72373      3.82033      1.26521        -0.001945      0.003079     -0.001851
      3.99894      3.83020      6.99060        -0.000329     -0.000797     -0.002517
      0.36239      0.00493      1.26521        -0.007735      0.001083      0.007721
      8.36028      7.64559      6.99060        -0.000815      0.000347     -0.003190
 -----------------------------------------------------------------------------------
    total drift:                                0.001765     -0.000361     -0.159636


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62144517 eV

  energy  without entropy=     -482.63867339  energy(sigma->0) =     -482.62718791

 d Force = 0.5788136E-03[-0.113E-04, 0.117E-02]  d Energy = 0.5652228E-03 0.136E-04
 d Force =-0.2862131E+00[-0.283E+00,-0.290E+00]  d Ewald  =-0.2861849E+00-0.282E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.92


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  18/ 66
  Displacement:        1/  2
  Total:              35/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.92: real time    0.92
     LOOP+:  cpu time   40.67: real time   41.65


----------------------------------------- Iteration   37(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.76: real time    4.76
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.84: real time    4.85

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.1390494E-03  (-0.9054797E-01)
 number of electron     312.0020648 magnetization 
 augmentation part       51.5850365 magnetization 

 Broyden mixing:
  rms(total) = 0.16128E-01    rms(broyden)= 0.16021E-01
  rms(prec ) = 0.18226E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.20974665
  -Hartree energ DENC   =    -10131.77168124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33075049
  PAW double counting   =     28145.46023714   -28906.60817689
  entropy T*S    EENTRO =         0.01715513
  eigenvalues    EBANDS =     -2544.22904267
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62130621 eV

  energy without entropy =     -482.63846134  energy(sigma->0) =     -482.62702458


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   37(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.40: real time    5.40
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.48: real time    5.49

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.3050348E-03  (-0.7028362E-03)
 number of electron     312.0020648 magnetization 
 augmentation part       51.5856168 magnetization 

 Broyden mixing:
  rms(total) = 0.84601E-02    rms(broyden)= 0.84516E-02
  rms(prec ) = 0.98196E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4931
  1.4931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.20974665
  -Hartree energ DENC   =    -10131.61082713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32106484
  PAW double counting   =     28141.98571789   -28903.12997773
  entropy T*S    EENTRO =         0.01720492
  eigenvalues    EBANDS =     -2544.38424586
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62161124 eV

  energy without entropy =     -482.63881616  energy(sigma->0) =     -482.62734621


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   37(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.61: real time    5.61
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.68: real time    5.69

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) : 0.1196383E-03  (-0.4193033E-04)
 number of electron     312.0020648 magnetization 
 augmentation part       51.5856983 magnetization 

 Broyden mixing:
  rms(total) = 0.30800E-02    rms(broyden)= 0.30782E-02
  rms(prec ) = 0.34956E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4854
  0.9391  2.0317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.20974665
  -Hartree energ DENC   =    -10131.54466294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31816909
  PAW double counting   =     28139.86086754   -28900.99548391
  entropy T*S    EENTRO =         0.01724153
  eigenvalues    EBANDS =     -2544.45707473
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62149160 eV

  energy without entropy =     -482.63873313  energy(sigma->0) =     -482.62723878


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   37(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.69: real time    5.70
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.77: real time    5.78

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) :-0.9660334E-06  (-0.1118538E-04)
 number of electron     312.0020648 magnetization 
 augmentation part       51.5856928 magnetization 

 Broyden mixing:
  rms(total) = 0.14479E-02    rms(broyden)= 0.14474E-02
  rms(prec ) = 0.16916E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3504
  2.1190  0.9662  0.9662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.20974665
  -Hartree energ DENC   =    -10131.53312422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31816791
  PAW double counting   =     28139.00293165   -28900.13372030
  entropy T*S    EENTRO =         0.01725415
  eigenvalues    EBANDS =     -2544.47245358
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62149257 eV

  energy without entropy =     -482.63874671  energy(sigma->0) =     -482.62724395


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   37(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.89: real time    5.89
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.97: real time    5.99

 eigenvalue-minimisations  :  4944
 total energy-change (2. order) : 0.1032706E-05  (-0.1263409E-05)
 number of electron     312.0020648 magnetization 
 augmentation part       51.5856821 magnetization 

 Broyden mixing:
  rms(total) = 0.79211E-03    rms(broyden)= 0.79192E-03
  rms(prec ) = 0.95919E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4385
  2.3463  1.3235  1.3235  0.7608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.20974665
  -Hartree energ DENC   =    -10131.53267759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31828087
  PAW double counting   =     28138.65622533   -28899.78861846
  entropy T*S    EENTRO =         0.01725298
  eigenvalues    EBANDS =     -2544.47140650
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62149153 eV

  energy without entropy =     -482.63874452  energy(sigma->0) =     -482.62724253


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   37(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.03: real time    6.04
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.08: real time    6.09

 eigenvalue-minimisations  :  5160
 total energy-change (2. order) : 0.4719059E-06  (-0.3442167E-06)
 number of electron     312.0020648 magnetization 
 augmentation part       51.5856821 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.20974665
  -Hartree energ DENC   =    -10131.52988709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31826855
  PAW double counting   =     28138.34945757   -28899.48214350
  entropy T*S    EENTRO =         0.01725443
  eigenvalues    EBANDS =     -2544.47389285
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62149106 eV

  energy without entropy =     -482.63874549  energy(sigma->0) =     -482.62724254


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8715
   2-  1s   -505.8688
   3-  1s   -505.8698
   4-  1s   -505.8680
   5-  1s   -506.0290
   6-  1s   -506.0264
   7-  1s   -506.0278
   8-  1s   -506.0257
   9-  1s   -506.0391
  10-  1s   -506.0320
  11-  1s   -506.0319
  12-  1s   -506.0318
  13-  1s   -506.1463
  14-  1s   -506.1470
  15-  1s   -506.1473
  16-  1s   -506.1468
  17-  1s   -505.9752
  18-  1s   -505.9734
  19-  1s   -505.9769
  20-  1s   -505.9727
  21-  1s   -505.9171
  22-  1s   -505.9163
  23-  1s   -505.9176
  24-  1s   -505.9141
  25-  1s   -267.2595
  26-  1s   -267.2569
  27-  1s   -267.2577
  28-  1s   -267.2562
  29-  1s   -267.3857
  30-  1s   -267.3740
  31-  1s   -267.3741
  32-  1s   -267.3738
  33-  1s   -267.2760
  34-  1s   -267.2750
  35-  1s   -267.2770
  36-  1s   -267.2733
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3156
  70-  1s   -378.3138
  71-  1s   -378.3150
  72-  1s   -378.3050
  73-  1s   -376.6147
  74-  1s   -376.6132
  75-  1s   -376.6149
  76-  1s   -376.6110
  77-  1s  -9518.5451  2s  -1151.9891  2p   -997.6394  3s   -123.5734  3p    -77.7708
     
  78-  1s  -9518.5429  2s  -1151.9870  2p   -997.6373  3s   -123.5714  3p    -77.7687
     
  79-  1s  -9518.5446  2s  -1151.9884  2p   -997.6387  3s   -123.5723  3p    -77.7696
     
  80-  1s  -9518.5429  2s  -1151.9869  2p   -997.6372  3s   -123.5713  3p    -77.7687
     

 E-fermi :  -0.6829     XC(G=0):  -8.6686     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0675      2.00000
      2     -22.0231      2.00000
      3     -21.9408      2.00000
      4     -21.9340      2.00000
      5     -21.8676      2.00000
      6     -21.8665      2.00000
      7     -21.8350      2.00000
      8     -21.8230      2.00000
      9     -21.8087      2.00000
     10     -21.7902      2.00000
     11     -21.7841      2.00000
     12     -21.7673      2.00000
     13     -20.0411      2.00000
     14     -20.0337      2.00000
     15     -20.0321      2.00000
     16     -20.0279      2.00000
     17     -19.8429      2.00000
     18     -19.7914      2.00000
     19     -19.6567      2.00000
     20     -19.6471      2.00000
     21     -19.5977      2.00000
     22     -19.5801      2.00000
     23     -19.5562      2.00000
     24     -19.5425      2.00000
     25     -19.5185      2.00000
     26     -19.4686      2.00000
     27     -19.4673      2.00000
     28     -19.4647      2.00000
     29     -14.4696      2.00000
     30     -14.4667      2.00000
     31     -14.4619      2.00000
     32     -14.4584      2.00000
     33      -9.9378      2.00000
     34      -9.8842      2.00000
     35      -9.8647      2.00000
     36      -9.8059      2.00000
     37      -9.7413      2.00000
     38      -9.6710      2.00000
     39      -9.5971      2.00000
     40      -9.5919      2.00000
     41      -9.2713      2.00000
     42      -9.1527      2.00000
     43      -9.1300      2.00000
     44      -9.0402      2.00000
     45      -8.5984      2.00000
     46      -8.5958      2.00000
     47      -8.5911      2.00000
     48      -8.5701      2.00000
     49      -8.5226      2.00000
     50      -8.5203      2.00000
     51      -8.2612      2.00000
     52      -8.2447      2.00000
     53      -8.2313      2.00000
     54      -8.2238      2.00000
     55      -7.8149      2.00000
     56      -7.6444      2.00000
     57      -7.6263      2.00000
     58      -7.6074      2.00000
     59      -7.5381      2.00000
     60      -7.4422      2.00000
     61      -7.4290      2.00000
     62      -7.4190      2.00000
     63      -7.3520      2.00000
     64      -7.3355      2.00000
     65      -7.1519      2.00000
     66      -7.1358      2.00000
     67      -7.1286      2.00000
     68      -7.0475      2.00000
     69      -6.8044      2.00000
     70      -6.7687      2.00000
     71      -6.7378      2.00000
     72      -6.7284      2.00000
     73      -6.6510      2.00000
     74      -6.5495      2.00000
     75      -6.4860      2.00000
     76      -6.3976      2.00000
     77      -6.2658      2.00000
     78      -6.2064      2.00000
     79      -6.1100      2.00000
     80      -6.0828      2.00000
     81      -6.0528      2.00000
     82      -5.9070      2.00000
     83      -5.7569      2.00000
     84      -5.7153      2.00000
     85      -5.6802      2.00000
     86      -5.5972      2.00000
     87      -5.5743      2.00000
     88      -5.5532      2.00000
     89      -5.4944      2.00000
     90      -5.4474      2.00000
     91      -5.4173      2.00000
     92      -5.4024      2.00000
     93      -5.3014      2.00000
     94      -5.2332      2.00000
     95      -5.1425      2.00000
     96      -5.0650      2.00000
     97      -4.9867      2.00000
     98      -4.9595      2.00000
     99      -4.8247      2.00000
    100      -4.7698      2.00000
    101      -4.7550      2.00000
    102      -4.6335      2.00000
    103      -4.5854      2.00000
    104      -4.5693      2.00000
    105      -4.5185      2.00000
    106      -4.4822      2.00000
    107      -4.4395      2.00000
    108      -4.4194      2.00000
    109      -4.2614      2.00000
    110      -4.2437      2.00000
    111      -4.2042      2.00000
    112      -4.1356      2.00000
    113      -4.0992      2.00000
    114      -3.8963      2.00000
    115      -3.7739      2.00000
    116      -3.7685      2.00000
    117      -3.7474      2.00000
    118      -3.3497      2.00000
    119      -2.9822      2.00000
    120      -2.8443      2.00000
    121      -2.8108      2.00000
    122      -2.7215      2.00000
    123      -2.6722      2.00000
    124      -2.6624      2.00000
    125      -2.5896      2.00000
    126      -2.5050      2.00000
    127      -2.4762      2.00000
    128      -2.4437      2.00000
    129      -2.3611      2.00000
    130      -2.3128      2.00000
    131      -2.2922      2.00000
    132      -2.2895      2.00000
    133      -2.2028      2.00000
    134      -2.1683      2.00000
    135      -2.1076      2.00000
    136      -2.0878      2.00000
    137      -2.0765      2.00000
    138      -2.0563      2.00000
    139      -1.8708      2.00000
    140      -1.8653      2.00000
    141      -1.8275      2.00000
    142      -1.6553      2.00000
    143      -1.6425      2.00000
    144      -1.6306      2.00000
    145      -1.3530      2.00000
    146      -1.3077      2.00000
    147      -1.3060      2.00000
    148      -1.2428      2.00000
    149      -1.2412      2.00000
    150      -1.2139      2.00000
    151      -1.1643      2.00000
    152      -1.0574      2.00000
    153      -1.0269      2.00001
    154      -0.8157      2.06810
    155      -0.7466      1.87153
    156      -0.6967      1.23016
    157       3.5882      0.00000
    158       3.6288      0.00000
    159       3.6905      0.00000
    160       3.7611      0.00000
    161       3.7819      0.00000
    162       3.8880      0.00000
    163       4.0210      0.00000
    164       4.0704      0.00000
    165       4.1125      0.00000
    166       4.1256      0.00000
    167       4.2109      0.00000
    168       4.3911      0.00000
    169       4.6189      0.00000
    170       5.1037      0.00000
    171       5.7019      0.00000
    172       5.8616      0.00000
    173       6.0740      0.00000
    174       6.1385      0.00000
    175       6.3189      0.00000
    176       6.3978      0.00000
    177       6.5803      0.00000
    178       6.5962      0.00000
    179       6.7135      0.00000
    180       6.7670      0.00000
    181       6.8678      0.00000
    182       7.1128      0.00000
    183       7.1318      0.00000
    184       7.4116      0.00000
    185       7.4691      0.00000
    186       7.6083      0.00000
    187       7.7305      0.00000
    188       7.7441      0.00000
    189       7.8674      0.00000
    190       7.9207      0.00000
    191       8.0124      0.00000
    192       8.2315      0.00000
    193       8.2323      0.00000
    194       8.2673      0.00000
    195       8.3183      0.00000
    196       8.4378      0.00000
    197       8.5601      0.00000
    198       8.7066      0.00000
    199       8.7353      0.00000
    200       8.7652      0.00000
    201       8.9249      0.00000
    202       9.0874      0.00000
    203       9.2620      0.00000
    204       9.2758      0.00000
    205       9.2802      0.00000
    206       9.3801      0.00000
    207       9.4435      0.00000
    208       9.5960      0.00000
    209       9.7444      0.00000
    210       9.7466      0.00000
    211       9.7601      0.00000
    212       9.9075      0.00000
    213       9.9971      0.00000
    214      10.1718      0.00000
    215      10.1794      0.00000
    216      10.1927      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0413      2.00000
      2     -22.0022      2.00000
      3     -21.9802      2.00000
      4     -21.9564      2.00000
      5     -21.8550      2.00000
      6     -21.8533      2.00000
      7     -21.8354      2.00000
      8     -21.8290      2.00000
      9     -21.8072      2.00000
     10     -21.7998      2.00000
     11     -21.7817      2.00000
     12     -21.7717      2.00000
     13     -20.0385      2.00000
     14     -20.0341      2.00000
     15     -20.0327      2.00000
     16     -20.0287      2.00000
     17     -19.8010      2.00000
     18     -19.7567      2.00000
     19     -19.7097      2.00000
     20     -19.6857      2.00000
     21     -19.5769      2.00000
     22     -19.5601      2.00000
     23     -19.5489      2.00000
     24     -19.5417      2.00000
     25     -19.5154      2.00000
     26     -19.4888      2.00000
     27     -19.4734      2.00000
     28     -19.4719      2.00000
     29     -14.4676      2.00000
     30     -14.4650      2.00000
     31     -14.4637      2.00000
     32     -14.4598      2.00000
     33      -9.9218      2.00000
     34      -9.8920      2.00000
     35      -9.8395      2.00000
     36      -9.8104      2.00000
     37      -9.7192      2.00000
     38      -9.6567      2.00000
     39      -9.6428      2.00000
     40      -9.6183      2.00000
     41      -9.2402      2.00000
     42      -9.1822      2.00000
     43      -9.0575      2.00000
     44      -9.0256      2.00000
     45      -8.6116      2.00000
     46      -8.6023      2.00000
     47      -8.5877      2.00000
     48      -8.5773      2.00000
     49      -8.4762      2.00000
     50      -8.4164      2.00000
     51      -8.2998      2.00000
     52      -8.2574      2.00000
     53      -8.2421      2.00000
     54      -8.1904      2.00000
     55      -8.1103      2.00000
     56      -7.9635      2.00000
     57      -7.5907      2.00000
     58      -7.5267      2.00000
     59      -7.4507      2.00000
     60      -7.4184      2.00000
     61      -7.4177      2.00000
     62      -7.3912      2.00000
     63      -7.3865      2.00000
     64      -7.3539      2.00000
     65      -7.1424      2.00000
     66      -7.1285      2.00000
     67      -7.0788      2.00000
     68      -7.0569      2.00000
     69      -6.7829      2.00000
     70      -6.7299      2.00000
     71      -6.6821      2.00000
     72      -6.6349      2.00000
     73      -6.5875      2.00000
     74      -6.5629      2.00000
     75      -6.4222      2.00000
     76      -6.3948      2.00000
     77      -6.3059      2.00000
     78      -6.2464      2.00000
     79      -6.2122      2.00000
     80      -6.1384      2.00000
     81      -5.9821      2.00000
     82      -5.8478      2.00000
     83      -5.8412      2.00000
     84      -5.7259      2.00000
     85      -5.6899      2.00000
     86      -5.6144      2.00000
     87      -5.5813      2.00000
     88      -5.5556      2.00000
     89      -5.5074      2.00000
     90      -5.4909      2.00000
     91      -5.4283      2.00000
     92      -5.4171      2.00000
     93      -5.1937      2.00000
     94      -5.1610      2.00000
     95      -5.1479      2.00000
     96      -5.0736      2.00000
     97      -4.8658      2.00000
     98      -4.8109      2.00000
     99      -4.7859      2.00000
    100      -4.6902      2.00000
    101      -4.6795      2.00000
    102      -4.6267      2.00000
    103      -4.6243      2.00000
    104      -4.5690      2.00000
    105      -4.5652      2.00000
    106      -4.5116      2.00000
    107      -4.4950      2.00000
    108      -4.4378      2.00000
    109      -4.2518      2.00000
    110      -4.2293      2.00000
    111      -4.1601      2.00000
    112      -4.1437      2.00000
    113      -4.1035      2.00000
    114      -4.0462      2.00000
    115      -4.0241      2.00000
    116      -3.9787      2.00000
    117      -3.6307      2.00000
    118      -3.2886      2.00000
    119      -3.2717      2.00000
    120      -3.1068      2.00000
    121      -2.6446      2.00000
    122      -2.6426      2.00000
    123      -2.5918      2.00000
    124      -2.5394      2.00000
    125      -2.4781      2.00000
    126      -2.4324      2.00000
    127      -2.3994      2.00000
    128      -2.3953      2.00000
    129      -2.3097      2.00000
    130      -2.2712      2.00000
    131      -2.2418      2.00000
    132      -2.2002      2.00000
    133      -2.1939      2.00000
    134      -2.1640      2.00000
    135      -2.1452      2.00000
    136      -2.1193      2.00000
    137      -2.0774      2.00000
    138      -2.0144      2.00000
    139      -1.9767      2.00000
    140      -1.8610      2.00000
    141      -1.8552      2.00000
    142      -1.7275      2.00000
    143      -1.6655      2.00000
    144      -1.6596      2.00000
    145      -1.3654      2.00000
    146      -1.2938      2.00000
    147      -1.2856      2.00000
    148      -1.2707      2.00000
    149      -1.1890      2.00000
    150      -1.1795      2.00000
    151      -1.0915      2.00000
    152      -1.0404      2.00001
    153      -0.9921      2.00011
    154      -0.9052      2.00730
    155      -0.8504      2.03937
    156      -0.8212      2.06476
    157       3.5998      0.00000
    158       3.6718      0.00000
    159       3.7454      0.00000
    160       3.8119      0.00000
    161       3.8475      0.00000
    162       3.8699      0.00000
    163       3.9483      0.00000
    164       3.9833      0.00000
    165       4.0915      0.00000
    166       4.1523      0.00000
    167       4.2192      0.00000
    168       4.3331      0.00000
    169       4.8229      0.00000
    170       5.2866      0.00000
    171       5.2941      0.00000
    172       5.6497      0.00000
    173       6.0300      0.00000
    174       6.0912      0.00000
    175       6.2616      0.00000
    176       6.3015      0.00000
    177       6.5862      0.00000
    178       6.6030      0.00000
    179       6.7461      0.00000
    180       6.8541      0.00000
    181       6.9325      0.00000
    182       7.0516      0.00000
    183       7.1400      0.00000
    184       7.2969      0.00000
    185       7.4425      0.00000
    186       7.5849      0.00000
    187       7.6271      0.00000
    188       7.8733      0.00000
    189       7.9648      0.00000
    190       7.9952      0.00000
    191       8.1638      0.00000
    192       8.1971      0.00000
    193       8.3455      0.00000
    194       8.4221      0.00000
    195       8.4649      0.00000
    196       8.5289      0.00000
    197       8.6289      0.00000
    198       8.7022      0.00000
    199       8.7916      0.00000
    200       8.9030      0.00000
    201       9.0020      0.00000
    202       9.1247      0.00000
    203       9.1615      0.00000
    204       9.2237      0.00000
    205       9.2473      0.00000
    206       9.2969      0.00000
    207       9.3240      0.00000
    208       9.5404      0.00000
    209       9.6533      0.00000
    210       9.7191      0.00000
    211       9.9644      0.00000
    212      10.0208      0.00000
    213      10.0669      0.00000
    214      10.0991      0.00000
    215      10.1422      0.00000
    216      10.1593      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0366      2.00000
      2     -22.0085      2.00000
      3     -21.9319      2.00000
      4     -21.9245      2.00000
      5     -21.9004      2.00000
      6     -21.8927      2.00000
      7     -21.8299      2.00000
      8     -21.8236      2.00000
      9     -21.8067      2.00000
     10     -21.7994      2.00000
     11     -21.7890      2.00000
     12     -21.7740      2.00000
     13     -20.0363      2.00000
     14     -20.0327      2.00000
     15     -20.0320      2.00000
     16     -20.0277      2.00000
     17     -19.8102      2.00000
     18     -19.7740      2.00000
     19     -19.6539      2.00000
     20     -19.6430      2.00000
     21     -19.6346      2.00000
     22     -19.6298      2.00000
     23     -19.5340      2.00000
     24     -19.5313      2.00000
     25     -19.4985      2.00000
     26     -19.4784      2.00000
     27     -19.4732      2.00000
     28     -19.4710      2.00000
     29     -14.4675      2.00000
     30     -14.4651      2.00000
     31     -14.4635      2.00000
     32     -14.4597      2.00000
     33      -9.8464      2.00000
     34      -9.7954      2.00000
     35      -9.7743      2.00000
     36      -9.7079      2.00000
     37      -9.6742      2.00000
     38      -9.6379      2.00000
     39      -9.5734      2.00000
     40      -9.5267      2.00000
     41      -9.4229      2.00000
     42      -9.2926      2.00000
     43      -9.2450      2.00000
     44      -9.2044      2.00000
     45      -8.7069      2.00000
     46      -8.6960      2.00000
     47      -8.5777      2.00000
     48      -8.5741      2.00000
     49      -8.4438      2.00000
     50      -8.4278      2.00000
     51      -8.2630      2.00000
     52      -8.2578      2.00000
     53      -8.2113      2.00000
     54      -8.1830      2.00000
     55      -8.0529      2.00000
     56      -7.9375      2.00000
     57      -7.5525      2.00000
     58      -7.5173      2.00000
     59      -7.4881      2.00000
     60      -7.4611      2.00000
     61      -7.4227      2.00000
     62      -7.3792      2.00000
     63      -7.3580      2.00000
     64      -7.3421      2.00000
     65      -7.1016      2.00000
     66      -7.0986      2.00000
     67      -7.0716      2.00000
     68      -7.0369      2.00000
     69      -6.7311      2.00000
     70      -6.6747      2.00000
     71      -6.6683      2.00000
     72      -6.6216      2.00000
     73      -6.5931      2.00000
     74      -6.5827      2.00000
     75      -6.4888      2.00000
     76      -6.4869      2.00000
     77      -6.3051      2.00000
     78      -6.2997      2.00000
     79      -6.2243      2.00000
     80      -6.2181      2.00000
     81      -6.0013      2.00000
     82      -5.9199      2.00000
     83      -5.7775      2.00000
     84      -5.7510      2.00000
     85      -5.6534      2.00000
     86      -5.5903      2.00000
     87      -5.5787      2.00000
     88      -5.5452      2.00000
     89      -5.5095      2.00000
     90      -5.4604      2.00000
     91      -5.4117      2.00000
     92      -5.3729      2.00000
     93      -5.2119      2.00000
     94      -5.1962      2.00000
     95      -5.0993      2.00000
     96      -5.0961      2.00000
     97      -4.8523      2.00000
     98      -4.8306      2.00000
     99      -4.7709      2.00000
    100      -4.7236      2.00000
    101      -4.6762      2.00000
    102      -4.6631      2.00000
    103      -4.6124      2.00000
    104      -4.5616      2.00000
    105      -4.5483      2.00000
    106      -4.5126      2.00000
    107      -4.4853      2.00000
    108      -4.4493      2.00000
    109      -4.2622      2.00000
    110      -4.2415      2.00000
    111      -4.2065      2.00000
    112      -4.2031      2.00000
    113      -4.1601      2.00000
    114      -4.0621      2.00000
    115      -4.0587      2.00000
    116      -4.0027      2.00000
    117      -3.4911      2.00000
    118      -3.2123      2.00000
    119      -3.0640      2.00000
    120      -2.9923      2.00000
    121      -2.6182      2.00000
    122      -2.6124      2.00000
    123      -2.5434      2.00000
    124      -2.5340      2.00000
    125      -2.4467      2.00000
    126      -2.4229      2.00000
    127      -2.4095      2.00000
    128      -2.3030      2.00000
    129      -2.3016      2.00000
    130      -2.2635      2.00000
    131      -2.2498      2.00000
    132      -2.1939      2.00000
    133      -2.1845      2.00000
    134      -2.1648      2.00000
    135      -2.1174      2.00000
    136      -2.1055      2.00000
    137      -2.0172      2.00000
    138      -2.0171      2.00000
    139      -1.9466      2.00000
    140      -1.9216      2.00000
    141      -1.8374      2.00000
    142      -1.8184      2.00000
    143      -1.7751      2.00000
    144      -1.7226      2.00000
    145      -1.4765      2.00000
    146      -1.4474      2.00000
    147      -1.2755      2.00000
    148      -1.2671      2.00000
    149      -1.1788      2.00000
    150      -1.1449      2.00000
    151      -1.0649      2.00000
    152      -1.0283      2.00001
    153      -1.0067      2.00005
    154      -0.8849      2.01501
    155      -0.8632      2.02867
    156      -0.8224      2.06393
    157       3.5439      0.00000
    158       3.5698      0.00000
    159       3.7191      0.00000
    160       3.7600      0.00000
    161       3.8016      0.00000
    162       3.8588      0.00000
    163       3.9207      0.00000
    164       3.9583      0.00000
    165       4.1961      0.00000
    166       4.2054      0.00000
    167       4.2888      0.00000
    168       4.3667      0.00000
    169       4.9101      0.00000
    170       5.3491      0.00000
    171       5.5832      0.00000
    172       5.7683      0.00000
    173       6.0280      0.00000
    174       6.1437      0.00000
    175       6.1574      0.00000
    176       6.3179      0.00000
    177       6.3366      0.00000
    178       6.4088      0.00000
    179       6.5724      0.00000
    180       6.7107      0.00000
    181       6.9488      0.00000
    182       6.9766      0.00000
    183       7.1225      0.00000
    184       7.1966      0.00000
    185       7.6629      0.00000
    186       7.6807      0.00000
    187       7.8113      0.00000
    188       7.9213      0.00000
    189       7.9337      0.00000
    190       8.0560      0.00000
    191       8.0919      0.00000
    192       8.1278      0.00000
    193       8.2225      0.00000
    194       8.2407      0.00000
    195       8.3962      0.00000
    196       8.5068      0.00000
    197       8.5416      0.00000
    198       8.6673      0.00000
    199       8.8131      0.00000
    200       8.8983      0.00000
    201       8.9019      0.00000
    202       9.0877      0.00000
    203       9.1810      0.00000
    204       9.2038      0.00000
    205       9.2538      0.00000
    206       9.4706      0.00000
    207       9.5546      0.00000
    208       9.6829      0.00000
    209       9.7523      0.00000
    210       9.8036      0.00000
    211       9.8845      0.00000
    212       9.9207      0.00000
    213       9.9916      0.00000
    214      10.0896      0.00000
    215      10.1245      0.00000
    216      10.2158      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0144      2.00000
      2     -21.9916      2.00000
      3     -21.9627      2.00000
      4     -21.9486      2.00000
      5     -21.8778      2.00000
      6     -21.8745      2.00000
      7     -21.8425      2.00000
      8     -21.8357      2.00000
      9     -21.8121      2.00000
     10     -21.8017      2.00000
     11     -21.7854      2.00000
     12     -21.7757      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0317      2.00000
     16     -20.0278      2.00000
     17     -19.7746      2.00000
     18     -19.7466      2.00000
     19     -19.6958      2.00000
     20     -19.6790      2.00000
     21     -19.6017      2.00000
     22     -19.5984      2.00000
     23     -19.5475      2.00000
     24     -19.5450      2.00000
     25     -19.5060      2.00000
     26     -19.5014      2.00000
     27     -19.4691      2.00000
     28     -19.4635      2.00000
     29     -14.4664      2.00000
     30     -14.4647      2.00000
     31     -14.4641      2.00000
     32     -14.4601      2.00000
     33      -9.8373      2.00000
     34      -9.8056      2.00000
     35      -9.7558      2.00000
     36      -9.7176      2.00000
     37      -9.6380      2.00000
     38      -9.6266      2.00000
     39      -9.5849      2.00000
     40      -9.5594      2.00000
     41      -9.3855      2.00000
     42      -9.2987      2.00000
     43      -9.2664      2.00000
     44      -9.2209      2.00000
     45      -8.7168      2.00000
     46      -8.7061      2.00000
     47      -8.5834      2.00000
     48      -8.5760      2.00000
     49      -8.4099      2.00000
     50      -8.3585      2.00000
     51      -8.3021      2.00000
     52      -8.2762      2.00000
     53      -8.2100      2.00000
     54      -8.1343      2.00000
     55      -8.1120      2.00000
     56      -7.9864      2.00000
     57      -7.5374      2.00000
     58      -7.5180      2.00000
     59      -7.4926      2.00000
     60      -7.4694      2.00000
     61      -7.3983      2.00000
     62      -7.3751      2.00000
     63      -7.3628      2.00000
     64      -7.3443      2.00000
     65      -7.0976      2.00000
     66      -7.0909      2.00000
     67      -7.0732      2.00000
     68      -7.0471      2.00000
     69      -6.7513      2.00000
     70      -6.6885      2.00000
     71      -6.6733      2.00000
     72      -6.6444      2.00000
     73      -6.5738      2.00000
     74      -6.5545      2.00000
     75      -6.4766      2.00000
     76      -6.4292      2.00000
     77      -6.3227      2.00000
     78      -6.3085      2.00000
     79      -6.2449      2.00000
     80      -6.2006      2.00000
     81      -5.9877      2.00000
     82      -5.9262      2.00000
     83      -5.8094      2.00000
     84      -5.7785      2.00000
     85      -5.6403      2.00000
     86      -5.6083      2.00000
     87      -5.5713      2.00000
     88      -5.5366      2.00000
     89      -5.5031      2.00000
     90      -5.4848      2.00000
     91      -5.4167      2.00000
     92      -5.3657      2.00000
     93      -5.2224      2.00000
     94      -5.1640      2.00000
     95      -5.1185      2.00000
     96      -5.1037      2.00000
     97      -4.8878      2.00000
     98      -4.8300      2.00000
     99      -4.7765      2.00000
    100      -4.7386      2.00000
    101      -4.6965      2.00000
    102      -4.6699      2.00000
    103      -4.6254      2.00000
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    106      -4.5139      2.00000
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    108      -4.4264      2.00000
    109      -4.2665      2.00000
    110      -4.2486      2.00000
    111      -4.2420      2.00000
    112      -4.2167      2.00000
    113      -4.1155      2.00000
    114      -4.0415      2.00000
    115      -4.0116      2.00000
    116      -3.8827      2.00000
    117      -3.3345      2.00000
    118      -3.1308      2.00000
    119      -2.9371      2.00000
    120      -2.8825      2.00000
    121      -2.8039      2.00000
    122      -2.7629      2.00000
    123      -2.6213      2.00000
    124      -2.5354      2.00000
    125      -2.4788      2.00000
    126      -2.4230      2.00000
    127      -2.3657      2.00000
    128      -2.3342      2.00000
    129      -2.2977      2.00000
    130      -2.2728      2.00000
    131      -2.2435      2.00000
    132      -2.2121      2.00000
    133      -2.1744      2.00000
    134      -2.1131      2.00000
    135      -2.0788      2.00000
    136      -2.0485      2.00000
    137      -2.0131      2.00000
    138      -1.9911      2.00000
    139      -1.9614      2.00000
    140      -1.9289      2.00000
    141      -1.8622      2.00000
    142      -1.8014      2.00000
    143      -1.7554      2.00000
    144      -1.7403      2.00000
    145      -1.4827      2.00000
    146      -1.4490      2.00000
    147      -1.3486      2.00000
    148      -1.2883      2.00000
    149      -1.2339      2.00000
    150      -1.1690      2.00000
    151      -1.1344      2.00000
    152      -1.1046      2.00000
    153      -0.9559      2.00078
    154      -0.8910      2.01223
    155      -0.8302      2.05772
    156      -0.7738      2.02565
    157       3.5922      0.00000
    158       3.6363      0.00000
    159       3.7012      0.00000
    160       3.7595      0.00000
    161       3.8238      0.00000
    162       3.8730      0.00000
    163       3.9042      0.00000
    164       3.9473      0.00000
    165       4.1292      0.00000
    166       4.2139      0.00000
    167       4.2624      0.00000
    168       4.3304      0.00000
    169       5.0676      0.00000
    170       5.4346      0.00000
    171       5.5029      0.00000
    172       5.7125      0.00000
    173       5.8464      0.00000
    174       5.9908      0.00000
    175       6.0468      0.00000
    176       6.1657      0.00000
    177       6.3461      0.00000
    178       6.3963      0.00000
    179       6.4602      0.00000
    180       6.6038      0.00000
    181       7.0556      0.00000
    182       7.1059      0.00000
    183       7.2687      0.00000
    184       7.3406      0.00000
    185       7.6639      0.00000
    186       7.7644      0.00000
    187       7.8530      0.00000
    188       7.9527      0.00000
    189       8.0363      0.00000
    190       8.0692      0.00000
    191       8.1407      0.00000
    192       8.2214      0.00000
    193       8.3419      0.00000
    194       8.3705      0.00000
    195       8.4294      0.00000
    196       8.4791      0.00000
    197       8.6128      0.00000
    198       8.6666      0.00000
    199       8.8267      0.00000
    200       8.9447      0.00000
    201       9.0514      0.00000
    202       9.1142      0.00000
    203       9.1676      0.00000
    204       9.2764      0.00000
    205       9.3043      0.00000
    206       9.4115      0.00000
    207       9.5109      0.00000
    208       9.5731      0.00000
    209       9.6610      0.00000
    210       9.7470      0.00000
    211       9.8135      0.00000
    212       9.8996      0.00000
    213       9.9858      0.00000
    214      10.0323      0.00000
    215      10.1085      0.00000
    216      10.1516      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0413      2.00000
      2     -22.0021      2.00000
      3     -21.9802      2.00000
      4     -21.9565      2.00000
      5     -21.8554      2.00000
      6     -21.8530      2.00000
      7     -21.8351      2.00000
      8     -21.8293      2.00000
      9     -21.8072      2.00000
     10     -21.7999      2.00000
     11     -21.7816      2.00000
     12     -21.7717      2.00000
     13     -20.0383      2.00000
     14     -20.0342      2.00000
     15     -20.0328      2.00000
     16     -20.0286      2.00000
     17     -19.8010      2.00000
     18     -19.7566      2.00000
     19     -19.7096      2.00000
     20     -19.6858      2.00000
     21     -19.5770      2.00000
     22     -19.5599      2.00000
     23     -19.5491      2.00000
     24     -19.5415      2.00000
     25     -19.5154      2.00000
     26     -19.4888      2.00000
     27     -19.4734      2.00000
     28     -19.4719      2.00000
     29     -14.4676      2.00000
     30     -14.4650      2.00000
     31     -14.4637      2.00000
     32     -14.4597      2.00000
     33      -9.9217      2.00000
     34      -9.8922      2.00000
     35      -9.8393      2.00000
     36      -9.8105      2.00000
     37      -9.7191      2.00000
     38      -9.6566      2.00000
     39      -9.6430      2.00000
     40      -9.6181      2.00000
     41      -9.2405      2.00000
     42      -9.1820      2.00000
     43      -9.0576      2.00000
     44      -9.0254      2.00000
     45      -8.6116      2.00000
     46      -8.6021      2.00000
     47      -8.5876      2.00000
     48      -8.5775      2.00000
     49      -8.4773      2.00000
     50      -8.4151      2.00000
     51      -8.2989      2.00000
     52      -8.2585      2.00000
     53      -8.2431      2.00000
     54      -8.1899      2.00000
     55      -8.1098      2.00000
     56      -7.9636      2.00000
     57      -7.5909      2.00000
     58      -7.5260      2.00000
     59      -7.4516      2.00000
     60      -7.4183      2.00000
     61      -7.4170      2.00000
     62      -7.3908      2.00000
     63      -7.3868      2.00000
     64      -7.3545      2.00000
     65      -7.1416      2.00000
     66      -7.1288      2.00000
     67      -7.0795      2.00000
     68      -7.0562      2.00000
     69      -6.7834      2.00000
     70      -6.7287      2.00000
     71      -6.6836      2.00000
     72      -6.6337      2.00000
     73      -6.5883      2.00000
     74      -6.5625      2.00000
     75      -6.4221      2.00000
     76      -6.3953      2.00000
     77      -6.3057      2.00000
     78      -6.2465      2.00000
     79      -6.2122      2.00000
     80      -6.1382      2.00000
     81      -5.9818      2.00000
     82      -5.8477      2.00000
     83      -5.8417      2.00000
     84      -5.7257      2.00000
     85      -5.6895      2.00000
     86      -5.6150      2.00000
     87      -5.5817      2.00000
     88      -5.5552      2.00000
     89      -5.5075      2.00000
     90      -5.4905      2.00000
     91      -5.4282      2.00000
     92      -5.4170      2.00000
     93      -5.1951      2.00000
     94      -5.1600      2.00000
     95      -5.1475      2.00000
     96      -5.0741      2.00000
     97      -4.8649      2.00000
     98      -4.8120      2.00000
     99      -4.7858      2.00000
    100      -4.6903      2.00000
    101      -4.6793      2.00000
    102      -4.6267      2.00000
    103      -4.6243      2.00000
    104      -4.5687      2.00000
    105      -4.5652      2.00000
    106      -4.5119      2.00000
    107      -4.4951      2.00000
    108      -4.4377      2.00000
    109      -4.2512      2.00000
    110      -4.2298      2.00000
    111      -4.1601      2.00000
    112      -4.1438      2.00000
    113      -4.1035      2.00000
    114      -4.0451      2.00000
    115      -4.0250      2.00000
    116      -3.9786      2.00000
    117      -3.6310      2.00000
    118      -3.2881      2.00000
    119      -3.2717      2.00000
    120      -3.1069      2.00000
    121      -2.6448      2.00000
    122      -2.6424      2.00000
    123      -2.5920      2.00000
    124      -2.5396      2.00000
    125      -2.4777      2.00000
    126      -2.4316      2.00000
    127      -2.3998      2.00000
    128      -2.3965      2.00000
    129      -2.3099      2.00000
    130      -2.2704      2.00000
    131      -2.2411      2.00000
    132      -2.2009      2.00000
    133      -2.1936      2.00000
    134      -2.1641      2.00000
    135      -2.1448      2.00000
    136      -2.1204      2.00000
    137      -2.0775      2.00000
    138      -2.0136      2.00000
    139      -1.9766      2.00000
    140      -1.8607      2.00000
    141      -1.8555      2.00000
    142      -1.7276      2.00000
    143      -1.6655      2.00000
    144      -1.6598      2.00000
    145      -1.3648      2.00000
    146      -1.2939      2.00000
    147      -1.2855      2.00000
    148      -1.2716      2.00000
    149      -1.1883      2.00000
    150      -1.1797      2.00000
    151      -1.0918      2.00000
    152      -1.0398      2.00001
    153      -0.9923      2.00011
    154      -0.9055      2.00721
    155      -0.8501      2.03961
    156      -0.8213      2.06473
    157       3.6001      0.00000
    158       3.6719      0.00000
    159       3.7438      0.00000
    160       3.8138      0.00000
    161       3.8471      0.00000
    162       3.8695      0.00000
    163       3.9481      0.00000
    164       3.9839      0.00000
    165       4.0914      0.00000
    166       4.1522      0.00000
    167       4.2192      0.00000
    168       4.3331      0.00000
    169       4.8229      0.00000
    170       5.2867      0.00000
    171       5.2944      0.00000
    172       5.6494      0.00000
    173       6.0296      0.00000
    174       6.0924      0.00000
    175       6.2613      0.00000
    176       6.3005      0.00000
    177       6.5871      0.00000
    178       6.6030      0.00000
    179       6.7458      0.00000
    180       6.8539      0.00000
    181       6.9326      0.00000
    182       7.0523      0.00000
    183       7.1406      0.00000
    184       7.2964      0.00000
    185       7.4436      0.00000
    186       7.5848      0.00000
    187       7.6254      0.00000
    188       7.8727      0.00000
    189       7.9653      0.00000
    190       7.9948      0.00000
    191       8.1645      0.00000
    192       8.1981      0.00000
    193       8.3445      0.00000
    194       8.4218      0.00000
    195       8.4654      0.00000
    196       8.5282      0.00000
    197       8.6275      0.00000
    198       8.7022      0.00000
    199       8.7912      0.00000
    200       8.9043      0.00000
    201       9.0025      0.00000
    202       9.1233      0.00000
    203       9.1632      0.00000
    204       9.2247      0.00000
    205       9.2484      0.00000
    206       9.2978      0.00000
    207       9.3237      0.00000
    208       9.5387      0.00000
    209       9.6529      0.00000
    210       9.7184      0.00000
    211       9.9642      0.00000
    212      10.0224      0.00000
    213      10.0672      0.00000
    214      10.0997      0.00000
    215      10.1434      0.00000
    216      10.1588      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0152      2.00000
      2     -21.9903      2.00000
      3     -21.9641      2.00000
      4     -21.9468      2.00000
      5     -21.8785      2.00000
      6     -21.8754      2.00000
      7     -21.8421      2.00000
      8     -21.8351      2.00000
      9     -21.8122      2.00000
     10     -21.8015      2.00000
     11     -21.7854      2.00000
     12     -21.7759      2.00000
     13     -20.0351      2.00000
     14     -20.0334      2.00000
     15     -20.0317      2.00000
     16     -20.0277      2.00000
     17     -19.7761      2.00000
     18     -19.7446      2.00000
     19     -19.6979      2.00000
     20     -19.6756      2.00000
     21     -19.6031      2.00000
     22     -19.6003      2.00000
     23     -19.5467      2.00000
     24     -19.5443      2.00000
     25     -19.5062      2.00000
     26     -19.5009      2.00000
     27     -19.4684      2.00000
     28     -19.4644      2.00000
     29     -14.4664      2.00000
     30     -14.4645      2.00000
     31     -14.4642      2.00000
     32     -14.4601      2.00000
     33      -9.8369      2.00000
     34      -9.8061      2.00000
     35      -9.7557      2.00000
     36      -9.7177      2.00000
     37      -9.6385      2.00000
     38      -9.6259      2.00000
     39      -9.5852      2.00000
     40      -9.5593      2.00000
     41      -9.3854      2.00000
     42      -9.2992      2.00000
     43      -9.2661      2.00000
     44      -9.2209      2.00000
     45      -8.7178      2.00000
     46      -8.7051      2.00000
     47      -8.5844      2.00000
     48      -8.5752      2.00000
     49      -8.4107      2.00000
     50      -8.3584      2.00000
     51      -8.3017      2.00000
     52      -8.2751      2.00000
     53      -8.2100      2.00000
     54      -8.1342      2.00000
     55      -8.1124      2.00000
     56      -7.9858      2.00000
     57      -7.5386      2.00000
     58      -7.5181      2.00000
     59      -7.4921      2.00000
     60      -7.4692      2.00000
     61      -7.3982      2.00000
     62      -7.3754      2.00000
     63      -7.3626      2.00000
     64      -7.3445      2.00000
     65      -7.0974      2.00000
     66      -7.0885      2.00000
     67      -7.0761      2.00000
     68      -7.0466      2.00000
     69      -6.7522      2.00000
     70      -6.6880      2.00000
     71      -6.6768      2.00000
     72      -6.6437      2.00000
     73      -6.5718      2.00000
     74      -6.5542      2.00000
     75      -6.4754      2.00000
     76      -6.4294      2.00000
     77      -6.3212      2.00000
     78      -6.3091      2.00000
     79      -6.2443      2.00000
     80      -6.2021      2.00000
     81      -5.9882      2.00000
     82      -5.9254      2.00000
     83      -5.8111      2.00000
     84      -5.7774      2.00000
     85      -5.6395      2.00000
     86      -5.6081      2.00000
     87      -5.5721      2.00000
     88      -5.5384      2.00000
     89      -5.5022      2.00000
     90      -5.4841      2.00000
     91      -5.4165      2.00000
     92      -5.3656      2.00000
     93      -5.2231      2.00000
     94      -5.1633      2.00000
     95      -5.1183      2.00000
     96      -5.1043      2.00000
     97      -4.8883      2.00000
     98      -4.8301      2.00000
     99      -4.7762      2.00000
    100      -4.7387      2.00000
    101      -4.6969      2.00000
    102      -4.6692      2.00000
    103      -4.6254      2.00000
    104      -4.6131      2.00000
    105      -4.5835      2.00000
    106      -4.5142      2.00000
    107      -4.4627      2.00000
    108      -4.4264      2.00000
    109      -4.2664      2.00000
    110      -4.2486      2.00000
    111      -4.2412      2.00000
    112      -4.2176      2.00000
    113      -4.1156      2.00000
    114      -4.0409      2.00000
    115      -4.0126      2.00000
    116      -3.8822      2.00000
    117      -3.3350      2.00000
    118      -3.1304      2.00000
    119      -2.9350      2.00000
    120      -2.8807      2.00000
    121      -2.8042      2.00000
    122      -2.7638      2.00000
    123      -2.6226      2.00000
    124      -2.5372      2.00000
    125      -2.4781      2.00000
    126      -2.4233      2.00000
    127      -2.3656      2.00000
    128      -2.3335      2.00000
    129      -2.2983      2.00000
    130      -2.2734      2.00000
    131      -2.2436      2.00000
    132      -2.2129      2.00000
    133      -2.1739      2.00000
    134      -2.1134      2.00000
    135      -2.0781      2.00000
    136      -2.0492      2.00000
    137      -2.0135      2.00000
    138      -1.9913      2.00000
    139      -1.9628      2.00000
    140      -1.9288      2.00000
    141      -1.8614      2.00000
    142      -1.8011      2.00000
    143      -1.7558      2.00000
    144      -1.7389      2.00000
    145      -1.4828      2.00000
    146      -1.4478      2.00000
    147      -1.3481      2.00000
    148      -1.2879      2.00000
    149      -1.2344      2.00000
    150      -1.1693      2.00000
    151      -1.1345      2.00000
    152      -1.1055      2.00000
    153      -0.9538      2.00087
    154      -0.8919      2.01185
    155      -0.8298      2.05805
    156      -0.7746      2.02848
    157       3.5922      0.00000
    158       3.6390      0.00000
    159       3.6964      0.00000
    160       3.7606      0.00000
    161       3.8249      0.00000
    162       3.8746      0.00000
    163       3.9024      0.00000
    164       3.9475      0.00000
    165       4.1300      0.00000
    166       4.2144      0.00000
    167       4.2608      0.00000
    168       4.3308      0.00000
    169       5.0673      0.00000
    170       5.4353      0.00000
    171       5.5030      0.00000
    172       5.7122      0.00000
    173       5.8472      0.00000
    174       5.9902      0.00000
    175       6.0460      0.00000
    176       6.1660      0.00000
    177       6.3456      0.00000
    178       6.3970      0.00000
    179       6.4604      0.00000
    180       6.6038      0.00000
    181       7.0556      0.00000
    182       7.1069      0.00000
    183       7.2676      0.00000
    184       7.3405      0.00000
    185       7.6651      0.00000
    186       7.7631      0.00000
    187       7.8545      0.00000
    188       7.9503      0.00000
    189       8.0370      0.00000
    190       8.0710      0.00000
    191       8.1405      0.00000
    192       8.2219      0.00000
    193       8.3409      0.00000
    194       8.3691      0.00000
    195       8.4294      0.00000
    196       8.4792      0.00000
    197       8.6135      0.00000
    198       8.6648      0.00000
    199       8.8289      0.00000
    200       8.9441      0.00000
    201       9.0514      0.00000
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    203       9.1687      0.00000
    204       9.2762      0.00000
    205       9.3029      0.00000
    206       9.4113      0.00000
    207       9.5114      0.00000
    208       9.5730      0.00000
    209       9.6621      0.00000
    210       9.7461      0.00000
    211       9.8140      0.00000
    212       9.8994      0.00000
    213       9.9864      0.00000
    214      10.0328      0.00000
    215      10.1073      0.00000
    216      10.1500      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0367      2.00000
      2     -22.0084      2.00000
      3     -21.9318      2.00000
      4     -21.9246      2.00000
      5     -21.9005      2.00000
      6     -21.8928      2.00000
      7     -21.8290      2.00000
      8     -21.8241      2.00000
      9     -21.8073      2.00000
     10     -21.7991      2.00000
     11     -21.7890      2.00000
     12     -21.7740      2.00000
     13     -20.0362      2.00000
     14     -20.0327      2.00000
     15     -20.0322      2.00000
     16     -20.0276      2.00000
     17     -19.8102      2.00000
     18     -19.7739      2.00000
     19     -19.6541      2.00000
     20     -19.6433      2.00000
     21     -19.6353      2.00000
     22     -19.6287      2.00000
     23     -19.5347      2.00000
     24     -19.5304      2.00000
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     26     -19.4783      2.00000
     27     -19.4731      2.00000
     28     -19.4710      2.00000
     29     -14.4675      2.00000
     30     -14.4651      2.00000
     31     -14.4636      2.00000
     32     -14.4597      2.00000
     33      -9.8456      2.00000
     34      -9.7964      2.00000
     35      -9.7755      2.00000
     36      -9.7061      2.00000
     37      -9.6743      2.00000
     38      -9.6380      2.00000
     39      -9.5740      2.00000
     40      -9.5266      2.00000
     41      -9.4227      2.00000
     42      -9.2929      2.00000
     43      -9.2451      2.00000
     44      -9.2041      2.00000
     45      -8.7066      2.00000
     46      -8.6962      2.00000
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     50      -8.4275      2.00000
     51      -8.2639      2.00000
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     53      -8.2103      2.00000
     54      -8.1832      2.00000
     55      -8.0532      2.00000
     56      -7.9373      2.00000
     57      -7.5529      2.00000
     58      -7.5171      2.00000
     59      -7.4877      2.00000
     60      -7.4615      2.00000
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     62      -7.3788      2.00000
     63      -7.3588      2.00000
     64      -7.3416      2.00000
     65      -7.1013      2.00000
     66      -7.0985      2.00000
     67      -7.0725      2.00000
     68      -7.0365      2.00000
     69      -6.7309      2.00000
     70      -6.6738      2.00000
     71      -6.6695      2.00000
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     75      -6.4890      2.00000
     76      -6.4869      2.00000
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     78      -6.3002      2.00000
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     80      -6.2180      2.00000
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    117      -3.4906      2.00000
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    128      -2.3031      2.00000
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    133      -2.1837      2.00000
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    135      -2.1172      2.00000
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    139      -1.9472      2.00000
    140      -1.9217      2.00000
    141      -1.8358      2.00000
    142      -1.8185      2.00000
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    144      -1.7229      2.00000
    145      -1.4769      2.00000
    146      -1.4475      2.00000
    147      -1.2752      2.00000
    148      -1.2671      2.00000
    149      -1.1784      2.00000
    150      -1.1452      2.00000
    151      -1.0649      2.00000
    152      -1.0285      2.00001
    153      -1.0062      2.00005
    154      -0.8850      2.01494
    155      -0.8635      2.02843
    156      -0.8223      2.06400
    157       3.5439      0.00000
    158       3.5699      0.00000
    159       3.7202      0.00000
    160       3.7582      0.00000
    161       3.8012      0.00000
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    163       3.9224      0.00000
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    165       4.1954      0.00000
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    168       4.3668      0.00000
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    170       5.3490      0.00000
    171       5.5831      0.00000
    172       5.7682      0.00000
    173       6.0282      0.00000
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    175       6.1571      0.00000
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    178       6.4101      0.00000
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    180       6.7107      0.00000
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    182       6.9758      0.00000
    183       7.1225      0.00000
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    213       9.9909      0.00000
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    215      10.1246      0.00000
    216      10.2155      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0154      2.00000
      2     -21.9899      2.00000
      3     -21.9642      2.00000
      4     -21.9470      2.00000
      5     -21.8776      2.00000
      6     -21.8763      2.00000
      7     -21.8420      2.00000
      8     -21.8351      2.00000
      9     -21.8125      2.00000
     10     -21.8014      2.00000
     11     -21.7852      2.00000
     12     -21.7761      2.00000
     13     -20.0351      2.00000
     14     -20.0333      2.00000
     15     -20.0319      2.00000
     16     -20.0277      2.00000
     17     -19.7762      2.00000
     18     -19.7443      2.00000
     19     -19.6982      2.00000
     20     -19.6754      2.00000
     21     -19.6028      2.00000
     22     -19.6006      2.00000
     23     -19.5468      2.00000
     24     -19.5441      2.00000
     25     -19.5065      2.00000
     26     -19.5006      2.00000
     27     -19.4684      2.00000
     28     -19.4644      2.00000
     29     -14.4664      2.00000
     30     -14.4646      2.00000
     31     -14.4642      2.00000
     32     -14.4601      2.00000
     33      -9.8356      2.00000
     34      -9.8071      2.00000
     35      -9.7582      2.00000
     36      -9.7152      2.00000
     37      -9.6383      2.00000
     38      -9.6265      2.00000
     39      -9.5853      2.00000
     40      -9.5591      2.00000
     41      -9.3851      2.00000
     42      -9.2998      2.00000
     43      -9.2662      2.00000
     44      -9.2205      2.00000
     45      -8.7178      2.00000
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     48      -8.5750      2.00000
     49      -8.4101      2.00000
     50      -8.3597      2.00000
     51      -8.3011      2.00000
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     53      -8.2080      2.00000
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     55      -8.1128      2.00000
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     57      -7.5386      2.00000
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     59      -7.4919      2.00000
     60      -7.4686      2.00000
     61      -7.3980      2.00000
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     63      -7.3633      2.00000
     64      -7.3437      2.00000
     65      -7.0973      2.00000
     66      -7.0902      2.00000
     67      -7.0754      2.00000
     68      -7.0461      2.00000
     69      -6.7516      2.00000
     70      -6.6882      2.00000
     71      -6.6773      2.00000
     72      -6.6438      2.00000
     73      -6.5733      2.00000
     74      -6.5521      2.00000
     75      -6.4767      2.00000
     76      -6.4281      2.00000
     77      -6.3227      2.00000
     78      -6.3083      2.00000
     79      -6.2444      2.00000
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     81      -5.9883      2.00000
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     84      -5.7772      2.00000
     85      -5.6408      2.00000
     86      -5.6051      2.00000
     87      -5.5734      2.00000
     88      -5.5395      2.00000
     89      -5.5018      2.00000
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     91      -5.4169      2.00000
     92      -5.3653      2.00000
     93      -5.2231      2.00000
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     95      -5.1187      2.00000
     96      -5.1035      2.00000
     97      -4.8882      2.00000
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     99      -4.7770      2.00000
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    157       3.5921      0.00000
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    213       9.9861      0.00000
    214      10.0334      0.00000
    215      10.1088      0.00000
    216      10.1512      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0145      2.00000
      2     -21.9915      2.00000
      3     -21.9624      2.00000
      4     -21.9489      2.00000
      5     -21.8774      2.00000
      6     -21.8748      2.00000
      7     -21.8427      2.00000
      8     -21.8353      2.00000
      9     -21.8124      2.00000
     10     -21.8015      2.00000
     11     -21.7854      2.00000
     12     -21.7758      2.00000
     13     -20.0350      2.00000
     14     -20.0333      2.00000
     15     -20.0319      2.00000
     16     -20.0277      2.00000
     17     -19.7747      2.00000
     18     -19.7464      2.00000
     19     -19.6954      2.00000
     20     -19.6794      2.00000
     21     -19.6015      2.00000
     22     -19.5986      2.00000
     23     -19.5472      2.00000
     24     -19.5452      2.00000
     25     -19.5062      2.00000
     26     -19.5011      2.00000
     27     -19.4691      2.00000
     28     -19.4635      2.00000
     29     -14.4664      2.00000
     30     -14.4645      2.00000
     31     -14.4642      2.00000
     32     -14.4601      2.00000
     33      -9.8357      2.00000
     34      -9.8076      2.00000
     35      -9.7572      2.00000
     36      -9.7157      2.00000
     37      -9.6379      2.00000
     38      -9.6260      2.00000
     39      -9.5858      2.00000
     40      -9.5592      2.00000
     41      -9.3855      2.00000
     42      -9.2987      2.00000
     43      -9.2671      2.00000
     44      -9.2202      2.00000
     45      -8.7164      2.00000
     46      -8.7063      2.00000
     47      -8.5835      2.00000
     48      -8.5762      2.00000
     49      -8.4107      2.00000
     50      -8.3574      2.00000
     51      -8.3018      2.00000
     52      -8.2766      2.00000
     53      -8.2107      2.00000
     54      -8.1336      2.00000
     55      -8.1122      2.00000
     56      -7.9863      2.00000
     57      -7.5375      2.00000
     58      -7.5185      2.00000
     59      -7.4921      2.00000
     60      -7.4692      2.00000
     61      -7.3979      2.00000
     62      -7.3757      2.00000
     63      -7.3621      2.00000
     64      -7.3448      2.00000
     65      -7.0958      2.00000
     66      -7.0903      2.00000
     67      -7.0762      2.00000
     68      -7.0465      2.00000
     69      -6.7507      2.00000
     70      -6.6871      2.00000
     71      -6.6771      2.00000
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     75      -6.4766      2.00000
     76      -6.4297      2.00000
     77      -6.3221      2.00000
     78      -6.3090      2.00000
     79      -6.2446      2.00000
     80      -6.2005      2.00000
     81      -5.9872      2.00000
     82      -5.9265      2.00000
     83      -5.8097      2.00000
     84      -5.7783      2.00000
     85      -5.6399      2.00000
     86      -5.6077      2.00000
     87      -5.5727      2.00000
     88      -5.5370      2.00000
     89      -5.5026      2.00000
     90      -5.4847      2.00000
     91      -5.4168      2.00000
     92      -5.3653      2.00000
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     95      -5.1180      2.00000
     96      -5.1040      2.00000
     97      -4.8880      2.00000
     98      -4.8301      2.00000
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    157       3.5919      0.00000
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    171       5.5031      0.00000
    172       5.7123      0.00000
    173       5.8468      0.00000
    174       5.9908      0.00000
    175       6.0463      0.00000
    176       6.1653      0.00000
    177       6.3449      0.00000
    178       6.3966      0.00000
    179       6.4616      0.00000
    180       6.6041      0.00000
    181       7.0566      0.00000
    182       7.1058      0.00000
    183       7.2681      0.00000
    184       7.3402      0.00000
    185       7.6649      0.00000
    186       7.7633      0.00000
    187       7.8541      0.00000
    188       7.9515      0.00000
    189       8.0368      0.00000
    190       8.0693      0.00000
    191       8.1416      0.00000
    192       8.2201      0.00000
    193       8.3419      0.00000
    194       8.3708      0.00000
    195       8.4282      0.00000
    196       8.4797      0.00000
    197       8.6129      0.00000
    198       8.6655      0.00000
    199       8.8269      0.00000
    200       8.9452      0.00000
    201       9.0523      0.00000
    202       9.1142      0.00000
    203       9.1682      0.00000
    204       9.2772      0.00000
    205       9.3020      0.00000
    206       9.4124      0.00000
    207       9.5104      0.00000
    208       9.5725      0.00000
    209       9.6620      0.00000
    210       9.7468      0.00000
    211       9.8147      0.00000
    212       9.8991      0.00000
    213       9.9856      0.00000
    214      10.0331      0.00000
    215      10.1094      0.00000
    216      10.1499      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.968 -15.843   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.843  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.512  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.406   0.094   0.040  11.484
 -0.127   0.162  11.625   0.022   0.094 -14.099  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.484  -0.126  -0.054 -13.908
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.555   0.000   5.125
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.132
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.873   1.704   0.000   2.578
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.672
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.942 131.257  39.663 249.862

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.75: real time    3.76
    STRESS:  cpu time    7.55: real time    7.56
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3836.47818 -2967.31187 -3816.50244     1.40857    -0.81387    -0.07697
  Hartree  3195.34483  3659.78021  3276.40397     0.62788    -0.38849    -0.13287
  E(xc)   -1437.38315 -1434.98530 -1436.85708     0.00108    -0.00116    -0.00006
  Local   -3192.37159 -4496.71896 -3313.24707    -1.86933     1.15844     0.21455
  n-local  -948.35159  -979.35477  -965.23983    -0.00205    -0.01208     0.00397
  augment   313.69861   319.29409   317.85299    -0.00702     0.00788    -0.00452
  Kinetic  5261.20986  5254.16055  5293.12123    -0.09788     0.12638    -0.03478
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.86252     0.05769     0.72552     0.06125     0.07710    -0.03068
  in kB       1.80845     0.12097     1.52119     0.12842     0.16166    -0.06433
  external pressure =        1.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.552E-03 0.477E-03 0.426E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.329E-04 -.455E-03 -.391E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.100E-03 0.401E-03 0.399E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.607E-03 -.278E-03 -.478E-02
   0.833E+02 -.985E+02 -.105E+03   -.122E+03 0.910E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.100E-04 0.100E-02 0.436E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.145E-03 -.259E-03 -.430E-02
   0.834E+02 0.987E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.236E-03 0.165E-03 0.393E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.147E-03 -.927E-03 -.449E-02
   -.758E+02 -.889E+02 0.125E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.120E+02 0.195E+02   -.370E-02 0.111E-02 0.583E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.298E-03 0.378E-03 -.474E-02
   -.758E+02 0.889E+02 0.125E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.329E-03 -.426E-03 0.489E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.128E-03 0.304E-03 -.483E-02
   -.636E+02 -.745E+02 0.128E+03   0.468E+02 0.107E+03 -.147E+03   0.169E+02 -.325E+02 0.196E+02   0.168E-03 -.256E-02 0.647E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.197E-03 0.695E-04 -.501E-02
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.121E-03 -.346E-03 0.443E-02
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.356E-05 0.101E-03 -.497E-02
   -.819E+02 -.160E+03 -.482E+01   0.912E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.406E-03 0.339E-03 0.224E-02
   0.819E+02 0.160E+03 -.480E+01   -.912E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.116E-03 0.956E-03 -.211E-02
   -.821E+02 0.160E+03 -.468E+01   0.914E+02 -.183E+03 -.289E+02   -.930E+01 0.228E+02 0.335E+02   0.389E-03 -.110E-02 0.251E-02
   0.820E+02 -.160E+03 -.480E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.209E-03 0.551E-04 -.245E-02
   0.997E+01 -.161E+03 0.420E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.339E+02   -.215E-03 0.187E-03 -.355E-02
   -.998E+01 0.161E+03 0.406E+01   0.198E+02 -.185E+03 0.298E+02   -.984E+01 0.245E+02 -.338E+02   -.358E-03 0.745E-03 0.358E-02
   0.994E+01 0.161E+03 0.422E+01   -.198E+02 -.185E+03 0.296E+02   0.984E+01 0.245E+02 -.339E+02   -.457E-04 -.705E-03 -.326E-02
   -.984E+01 -.161E+03 0.402E+01   0.197E+02 0.185E+03 0.298E+02   -.984E+01 -.245E+02 -.339E+02   0.201E-03 -.243E-03 0.377E-02
   -.587E+02 0.812E+02 0.410E+02   0.632E+02 -.862E+02 -.449E+02   -.439E+01 0.494E+01 0.395E+01   -.249E-06 0.707E-03 0.308E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.133E-03 -.416E-03 -.296E-02
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.494E+01 0.395E+01   0.147E-03 0.345E-03 0.283E-02
   0.588E+02 0.811E+02 0.411E+02   -.632E+02 -.861E+02 -.451E+02   0.439E+01 0.493E+01 0.395E+01   -.267E-03 -.336E-03 -.322E-02
   0.431E+02 0.377E+02 -.928E+02   -.462E+02 -.410E+02 0.991E+02   0.304E+01 0.340E+01 -.642E+01   0.804E-03 -.119E-02 0.284E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.984E+02   -.300E+01 -.343E+01 -.637E+01   -.709E-04 0.414E-03 -.317E-02
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.636E+01   0.155E-03 -.196E-03 0.333E-02
   -.425E+02 0.388E+02 -.920E+02   0.455E+02 -.422E+02 0.984E+02   -.300E+01 0.343E+01 -.637E+01   -.118E-03 0.216E-03 -.329E-02
   -.271E+02 0.110E+03 -.465E+01   0.273E+02 -.118E+03 0.450E+01   -.289E+00 0.777E+01 0.151E+00   -.219E-03 0.146E-03 -.618E-03
   0.271E+02 -.110E+03 -.469E+01   -.273E+02 0.118E+03 0.454E+01   0.290E+00 -.777E+01 0.151E+00   0.654E-04 0.185E-03 0.687E-03
   -.271E+02 -.110E+03 -.460E+01   0.274E+02 0.118E+03 0.446E+01   -.290E+00 -.777E+01 0.150E+00   0.250E-03 -.341E-03 -.451E-03
   0.272E+02 0.110E+03 -.467E+01   -.274E+02 -.118E+03 0.452E+01   0.289E+00 0.777E+01 0.151E+00   0.111E-03 -.106E-03 0.376E-03
   -.327E+02 0.361E+02 0.224E+02   0.358E+02 -.398E+02 -.253E+02   -.315E+01 0.372E+01 0.292E+01   -.432E-04 0.977E-04 0.906E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.303E-04 -.797E-04 -.898E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.319E-04 0.549E-04 0.869E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.769E-04 -.635E-04 -.899E-03
   0.201E+02 0.207E+02 -.458E+02   -.224E+02 -.231E+02 0.504E+02   0.222E+01 0.247E+01 -.467E+01   0.197E-03 -.902E-04 0.520E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.504E+02   -.222E+01 -.247E+01 -.466E+01   -.170E-04 0.127E-03 -.766E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.948E-05 -.495E-04 0.795E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.504E+02   -.222E+01 0.247E+01 -.466E+01   -.405E-04 0.132E-03 -.803E-03
   -.709E+01 0.548E+02 -.738E+00   0.740E+01 -.604E+02 0.641E+00   -.312E+00 0.569E+01 0.945E-01   -.759E-04 0.643E-04 -.141E-03
   0.708E+01 -.547E+02 -.745E+00   -.739E+01 0.604E+02 0.647E+00   0.312E+00 -.569E+01 0.949E-01   0.177E-04 -.755E-04 0.184E-03
   -.710E+01 -.548E+02 -.729E+00   0.741E+01 0.604E+02 0.632E+00   -.312E+00 -.569E+01 0.944E-01   0.834E-04 0.355E-05 -.139E-03
   0.712E+01 0.548E+02 -.740E+00   -.743E+01 -.604E+02 0.642E+00   0.312E+00 0.569E+01 0.945E-01   -.163E-05 -.919E-04 0.112E-03
   -.117E+02 -.278E+02 0.234E+02   0.123E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.654E-04 -.286E-04 0.155E-03
   0.117E+02 0.278E+02 0.234E+02   -.123E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.526E-04 0.153E-03 -.228E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.141E-03 -.418E-04 0.190E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.510E+00 -.593E+01 0.257E+01   -.103E-03 0.489E-03 -.301E-03
   0.360E+01 0.243E+02 0.305E+02   -.287E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   0.944E-04 0.695E-04 0.256E-03
   -.360E+01 -.243E+02 0.305E+02   0.287E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.737E-04 -.185E-04 -.353E-03
   0.361E+01 -.243E+02 0.305E+02   -.289E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.149E-03 -.752E-04 0.360E-03
   -.362E+01 0.244E+02 0.305E+02   0.290E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.107E-03 -.328E-03 -.560E-03
   -.389E+02 0.799E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.488E-04 0.581E-04 -.487E-03
   0.389E+02 -.800E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.643E-04 0.334E-04 0.325E-03
   -.389E+02 -.800E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.121E-03 -.659E-04 -.389E-03
   0.388E+02 0.719E+00 -.189E+02   -.435E+02 -.171E+01 0.235E+02   0.472E+01 0.993E+00 -.457E+01   -.304E-03 -.119E-03 0.802E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.732E-04 -.319E-04 -.544E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.100E-03 0.789E-04 0.633E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.624E-05 0.891E-05 -.659E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.226E-04 0.301E-03 0.703E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.316E-04 0.131E-03 -.607E-03
   -.157E+02 -.323E+02 -.306E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.342E-04 -.246E-04 0.720E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.338E-04 -.636E-04 -.677E-03
   -.157E+02 0.323E+02 -.306E+02   0.153E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.933E-04 -.324E-03 0.857E-03
   -.511E+02 0.330E+00 0.464E+02   0.561E+02 0.129E+00 -.493E+02   -.495E+01 -.464E+00 0.294E+01   0.227E-03 0.190E-03 -.442E-03
   0.511E+02 -.337E+00 0.463E+02   -.561E+02 -.124E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.373E-03 0.242E-03 -.132E-04
   -.511E+02 -.338E+00 0.464E+02   0.560E+02 -.122E+00 -.493E+02   -.495E+01 0.465E+00 0.294E+01   -.705E-03 -.308E-03 -.137E-03
   0.509E+02 0.264E+00 0.465E+02   -.559E+02 0.192E+00 -.494E+02   0.498E+01 -.456E+00 0.290E+01   -.846E-03 0.324E-04 0.641E-03
   0.140E+03 0.201E+02 0.407E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.180E-03 0.260E-03 -.146E-02
   -.140E+03 -.201E+02 0.401E+01   0.168E+03 0.250E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.129E-03 -.383E-05 0.177E-02
   0.140E+03 -.201E+02 0.413E+01   -.168E+03 0.251E+02 -.197E+02   0.275E+02 -.497E+01 0.156E+02   -.439E-03 -.214E-03 -.192E-02
   -.140E+03 0.201E+02 0.401E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.266E-03 -.815E-04 0.240E-02
   -.309E+02 0.552E+01 -.125E+01   0.303E+02 -.567E+01 0.112E+01   0.632E+00 0.151E+00 0.115E+00   -.654E-03 -.135E-02 0.111E-01
   0.310E+02 -.554E+01 -.985E+00   -.303E+02 0.569E+01 0.879E+00   -.641E+00 -.146E+00 0.113E+00   0.365E-03 -.519E-03 -.106E-01
   -.318E+02 -.526E+01 -.161E+01   0.312E+02 0.541E+01 0.144E+01   0.643E+00 -.151E+00 0.148E+00   -.179E-03 0.829E-03 0.948E-02
   0.310E+02 0.554E+01 -.958E+00   -.304E+02 -.569E+01 0.856E+00   -.642E+00 0.144E+00 0.111E+00   -.219E-03 -.274E-03 -.113E-01
 -----------------------------------------------------------------------------------------------
   0.762E-01 -.210E+00 -.871E+02   -.181E-12 -.171E-12 -.316E-13   -.694E-01 0.212E+00 0.870E+02   -.703E-02 -.254E-02 -.514E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008485      0.003183      0.001476
      5.85174      4.41008      7.77832         0.008379     -0.000706      0.003024
      7.23227      0.58482      2.05292        -0.008524     -0.000578      0.003012
      1.49040      7.06570      7.77832         0.008161      0.000472      0.001640
      1.17849      1.78907      2.03720        -0.001349      0.005065      0.001795
      7.54419      5.86146      7.76259         0.001765     -0.006497      0.002694
      5.53982      2.03619      2.03720        -0.002630     -0.006288      0.003199
      3.18285      5.61433      7.76259         0.001830      0.005596      0.001040
      3.88750      5.58035      0.47905        -0.009541     -0.005279      0.023551
      4.83517      2.07017      6.20445         0.001095     -0.001269     -0.001303
      8.24884      5.89543      0.47905        -0.001984     -0.001834      0.000352
      0.47384      1.75509      6.20445         0.001556      0.001244     -0.002116
      2.19921      7.04183      0.43633         0.040746     -0.119898      0.119610
      6.52346      0.60869      6.16923        -0.003053      0.000116     -0.001081
      6.56055      4.43396      0.44383         0.002374      0.000059     -0.000555
      2.16213      3.21657      6.16923        -0.003037     -0.000101     -0.001806
      4.95944      4.93485      3.06032         0.001547     -0.003814     -0.006938
      3.76324      2.71567      8.78572        -0.001528      0.006411     -0.005485
      0.59810      6.54093      3.06032         0.004225      0.003897     -0.010697
      8.12457      1.10959      8.78572        -0.001938     -0.003899     -0.007161
      4.40000      4.87738      5.22096        -0.000012     -0.006221      0.001545
      4.32268      2.77314     10.94636         0.000157      0.006919      0.003625
      0.03866      6.59841      5.22096         0.000426      0.006409      0.000719
      8.68401      1.05212     10.94636        -0.002440     -0.004928     -0.000104
      2.37244      2.12406      1.73943         0.013547     -0.018191     -0.014221
      6.35023      5.52646      7.46483        -0.014484      0.016414     -0.013695
      6.73378      1.70120      1.73943         0.015019      0.016368     -0.014002
      1.98889      5.94933      7.46483        -0.014388     -0.015907     -0.013564
      2.81168      6.04831      0.95156        -0.038719      0.097748     -0.112078
      5.91099      1.60222      6.67695         0.005483      0.007548      0.013354
      7.17302      5.42748      0.95156        -0.004631      0.007716      0.013057
      1.54966      2.22304      6.67695         0.005578     -0.007632      0.013634
      4.70718      4.30298      4.13649        -0.000960      0.014205      0.006770
      4.01549      3.34754      9.86189         0.000295     -0.014738      0.003619
      0.34584      7.17281      4.13649        -0.001582     -0.013116      0.008658
      8.37683      0.47772      9.86189         0.001242      0.014282      0.007576
      2.98832      1.39735      1.17067        -0.000969      0.001519      0.000626
      5.73435      6.25318      6.89606         0.000984     -0.002192      0.001162
      7.34966      2.42791      1.17067        -0.001000     -0.002209      0.000995
      1.37301      5.22261      6.89606         0.000910      0.002124      0.001119
      2.37727      5.57205      1.85315        -0.008297      0.023032     -0.003179
      6.34540      2.07847      7.57855        -0.000289     -0.001195     -0.000536
      6.73861      5.90374      1.85315         0.000203     -0.001117     -0.000441
      1.98406      1.74679      7.57855        -0.000281      0.001098     -0.000512
      4.76269      3.19589      4.11436        -0.000086      0.000884     -0.001210
      3.95998      4.45464      9.83976         0.000071     -0.000792     -0.001593
      0.40136      0.62937      4.11436        -0.000217     -0.001014     -0.001293
      8.32132      7.02115      9.83976         0.000444      0.001224     -0.001135
      0.71609      4.85159      3.46300        -0.001246      0.001847      0.001901
      8.00658      2.79893      9.18840         0.000760     -0.002715      0.001394
      5.07743      6.62420      3.46300        -0.000533     -0.002242      0.001548
      3.64524      1.02633      9.18840         0.002114     -0.000768      0.001148
      0.74117      3.15247      3.13074        -0.003037      0.007581      0.008033
      7.98150      4.49805      8.85614         0.002903     -0.007495      0.007929
      5.10251      0.67279      3.13074        -0.002703     -0.007451      0.007844
      3.62016      6.97773      8.85614         0.003909      0.009759      0.008933
      1.38574      3.72703      4.60455        -0.002477      0.002524     -0.006432
      7.33694      3.92350     10.32994         0.002856     -0.002736     -0.007212
      5.74708      0.09823      4.60455        -0.002595     -0.002584     -0.006661
      2.97560      7.55229     10.32994        -0.001133     -0.002279     -0.000925
      7.95018      4.68042      4.99747         0.003568     -0.003824     -0.001509
      0.77249      2.97011     10.72287        -0.003816      0.003506     -0.001853
      3.58884      6.79537      4.99747         0.003647      0.003775     -0.001335
      5.13383      0.85515     10.72287        -0.003695     -0.004709     -0.001461
      8.13240      3.03149      5.17369        -0.000517      0.006587     -0.003725
      0.59027      4.61903     10.89909         0.001186     -0.005983     -0.004368
      3.77106      0.79377      5.17369        -0.000709     -0.006502     -0.003699
      4.95161      6.85675     10.89909         0.001028      0.008901     -0.004851
      0.63090      3.88174      3.88237         0.009079     -0.005253     -0.001523
      8.09177      3.76879      9.60776        -0.009295      0.005324     -0.001279
      4.99224      7.59405      3.88237         0.009098      0.005303     -0.001661
      3.73043      0.05648      9.60776        -0.004964     -0.000029     -0.014112
      8.04581      3.79255      4.47702        -0.010809     -0.004044      0.002824
      0.67686      3.85797     10.20242         0.010340      0.003987      0.003966
      3.68447      0.03271      4.47702        -0.010472      0.003983      0.003211
      5.03820      7.61781     10.20242         0.011176     -0.005194      0.004540
      4.72373      3.82033      1.26521         0.003415     -0.001541     -0.001679
      3.99894      3.83020      6.99060        -0.000919     -0.000414     -0.000742
      0.36239      0.00493      1.26521         0.008658     -0.002406     -0.011213
      8.36028      7.64559      6.99060        -0.000429      0.000973     -0.000172
 -----------------------------------------------------------------------------------
    total drift:                               -0.000241     -0.000839     -0.156900


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62149106 eV

  energy  without entropy=     -482.63874549  energy(sigma->0) =     -482.62724254

 d Force = 0.1897617E-04[-0.179E-02, 0.183E-02]  d Energy = 0.4589744E-04-0.269E-04
 d Force = 0.2205041E+01[ 0.221E+01, 0.220E+01]  d Ewald  = 0.2205188E+01-0.147E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  18/ 66
  Displacement:        2/  2
  Total:              36/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.01: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.92: real time    0.93
     LOOP+:  cpu time   46.69: real time   46.82


----------------------------------------- Iteration   38(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.78: real time    4.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.87: real time    4.88

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.6217999E-04  (-0.6144659E-01)
 number of electron     312.0020732 magnetization 
 augmentation part       51.5863439 magnetization 

 Broyden mixing:
  rms(total) = 0.10356E-01    rms(broyden)= 0.10292E-01
  rms(prec ) = 0.11765E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.79566258
  -Hartree energ DENC   =    -10131.82577337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32295237
  PAW double counting   =     28138.33103930   -28899.46399824
  entropy T*S    EENTRO =         0.01730707
  eigenvalues    EBANDS =     -2544.59649239
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62142935 eV

  energy without entropy =     -482.63873643  energy(sigma->0) =     -482.62719838


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   38(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.49: real time    5.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.58: real time    5.59

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.3791475E-03  (-0.5493505E-03)
 number of electron     312.0020733 magnetization 
 augmentation part       51.5863691 magnetization 

 Broyden mixing:
  rms(total) = 0.60486E-02    rms(broyden)= 0.60435E-02
  rms(prec ) = 0.69512E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3673
  1.3673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.79566258
  -Hartree energ DENC   =    -10131.83351092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32418896
  PAW double counting   =     28139.34225799   -28900.47645382
  entropy T*S    EENTRO =         0.01728597
  eigenvalues    EBANDS =     -2544.58911258
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62180850 eV

  energy without entropy =     -482.63909447  energy(sigma->0) =     -482.62757049


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   38(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.71: real time    5.72
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.79: real time    5.80

 eigenvalue-minimisations  :  4848
 total energy-change (2. order) : 0.5848063E-04  (-0.1976016E-04)
 number of electron     312.0020733 magnetization 
 augmentation part       51.5862773 magnetization 

 Broyden mixing:
  rms(total) = 0.21997E-02    rms(broyden)= 0.21985E-02
  rms(prec ) = 0.24735E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4793
  0.9699  1.9888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.79566258
  -Hartree energ DENC   =    -10131.85447989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32600525
  PAW double counting   =     28139.77931588   -28900.91518663
  entropy T*S    EENTRO =         0.01727489
  eigenvalues    EBANDS =     -2544.56821541
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62175002 eV

  energy without entropy =     -482.63902491  energy(sigma->0) =     -482.62750832


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   38(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.78: real time    5.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.85: real time    5.87

 eigenvalue-minimisations  :  5016
 total energy-change (2. order) : 0.2047072E-06  (-0.5067950E-05)
 number of electron     312.0020733 magnetization 
 augmentation part       51.5862861 magnetization 

 Broyden mixing:
  rms(total) = 0.88055E-03    rms(broyden)= 0.88022E-03
  rms(prec ) = 0.10106E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3611
  2.0902  0.9966  0.9966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.79566258
  -Hartree energ DENC   =    -10131.85554213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32613295
  PAW double counting   =     28139.95914215   -28901.09703690
  entropy T*S    EENTRO =         0.01727225
  eigenvalues    EBANDS =     -2544.56525402
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62174982 eV

  energy without entropy =     -482.63902206  energy(sigma->0) =     -482.62750723


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   38(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.70: real time    5.71
       DOS:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    5.75: real time    5.77

 eigenvalue-minimisations  :  4824
 total energy-change (2. order) : 0.3888090E-07  (-0.5887149E-06)
 number of electron     312.0020733 magnetization 
 augmentation part       51.5862861 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.79566258
  -Hartree energ DENC   =    -10131.85377380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32601775
  PAW double counting   =     28140.03271004   -28901.17011915
  entropy T*S    EENTRO =         0.01727371
  eigenvalues    EBANDS =     -2544.56739423
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62174978 eV

  energy without entropy =     -482.63902349  energy(sigma->0) =     -482.62750768


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8718
   2-  1s   -505.8699
   3-  1s   -505.8686
   4-  1s   -505.8693
   5-  1s   -506.0282
   6-  1s   -506.0271
   7-  1s   -506.0261
   8-  1s   -506.0273
   9-  1s   -506.0338
  10-  1s   -506.0326
  11-  1s   -506.0301
  12-  1s   -506.0319
  13-  1s   -506.1478
  14-  1s   -506.1472
  15-  1s   -506.1445
  16-  1s   -506.1472
  17-  1s   -505.9749
  18-  1s   -505.9742
  19-  1s   -505.9739
  20-  1s   -505.9738
  21-  1s   -505.9238
  22-  1s   -505.9162
  23-  1s   -505.9161
  24-  1s   -505.9160
  25-  1s   -267.2590
  26-  1s   -267.2578
  27-  1s   -267.2566
  28-  1s   -267.2575
  29-  1s   -267.3748
  30-  1s   -267.3746
  31-  1s   -267.3710
  32-  1s   -267.3743
  33-  1s   -267.2819
  34-  1s   -267.2751
  35-  1s   -267.2750
  36-  1s   -267.2748
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3142
  70-  1s   -378.3138
  71-  1s   -378.3128
  72-  1s   -378.3146
  73-  1s   -376.6125
  74-  1s   -376.6134
  75-  1s   -376.6147
  76-  1s   -376.6139
  77-  1s  -9518.5444  2s  -1151.9884  2p   -997.6387  3s   -123.5724  3p    -77.7698
     
  78-  1s  -9518.5445  2s  -1151.9885  2p   -997.6388  3s   -123.5730  3p    -77.7704
     
  79-  1s  -9518.5438  2s  -1151.9878  2p   -997.6381  3s   -123.5720  3p    -77.7693
     
  80-  1s  -9518.5427  2s  -1151.9868  2p   -997.6371  3s   -123.5714  3p    -77.7688
     

 E-fermi :  -0.6837     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0692      2.00000
      2     -22.0258      2.00000
      3     -21.9417      2.00000
      4     -21.9396      2.00000
      5     -21.8683      2.00000
      6     -21.8673      2.00000
      7     -21.8332      2.00000
      8     -21.8206      2.00000
      9     -21.8063      2.00000
     10     -21.7904      2.00000
     11     -21.7846      2.00000
     12     -21.7655      2.00000
     13     -20.0413      2.00000
     14     -20.0340      2.00000
     15     -20.0313      2.00000
     16     -20.0307      2.00000
     17     -19.8455      2.00000
     18     -19.7950      2.00000
     19     -19.6584      2.00000
     20     -19.6541      2.00000
     21     -19.5994      2.00000
     22     -19.5811      2.00000
     23     -19.5553      2.00000
     24     -19.5415      2.00000
     25     -19.5176      2.00000
     26     -19.4680      2.00000
     27     -19.4675      2.00000
     28     -19.4653      2.00000
     29     -14.4690      2.00000
     30     -14.4679      2.00000
     31     -14.4613      2.00000
     32     -14.4605      2.00000
     33      -9.9371      2.00000
     34      -9.8832      2.00000
     35      -9.8638      2.00000
     36      -9.8053      2.00000
     37      -9.7416      2.00000
     38      -9.6714      2.00000
     39      -9.5969      2.00000
     40      -9.5916      2.00000
     41      -9.2702      2.00000
     42      -9.1525      2.00000
     43      -9.1302      2.00000
     44      -9.0391      2.00000
     45      -8.5985      2.00000
     46      -8.5968      2.00000
     47      -8.5916      2.00000
     48      -8.5708      2.00000
     49      -8.5226      2.00000
     50      -8.5219      2.00000
     51      -8.2614      2.00000
     52      -8.2448      2.00000
     53      -8.2315      2.00000
     54      -8.2243      2.00000
     55      -7.8142      2.00000
     56      -7.6450      2.00000
     57      -7.6284      2.00000
     58      -7.6091      2.00000
     59      -7.5374      2.00000
     60      -7.4427      2.00000
     61      -7.4295      2.00000
     62      -7.4198      2.00000
     63      -7.3513      2.00000
     64      -7.3355      2.00000
     65      -7.1524      2.00000
     66      -7.1366      2.00000
     67      -7.1290      2.00000
     68      -7.0483      2.00000
     69      -6.8060      2.00000
     70      -6.7701      2.00000
     71      -6.7394      2.00000
     72      -6.7279      2.00000
     73      -6.6528      2.00000
     74      -6.5486      2.00000
     75      -6.4855      2.00000
     76      -6.3971      2.00000
     77      -6.2659      2.00000
     78      -6.2070      2.00000
     79      -6.1103      2.00000
     80      -6.0832      2.00000
     81      -6.0537      2.00000
     82      -5.9081      2.00000
     83      -5.7572      2.00000
     84      -5.7159      2.00000
     85      -5.6812      2.00000
     86      -5.5975      2.00000
     87      -5.5753      2.00000
     88      -5.5552      2.00000
     89      -5.4949      2.00000
     90      -5.4483      2.00000
     91      -5.4179      2.00000
     92      -5.4024      2.00000
     93      -5.3014      2.00000
     94      -5.2337      2.00000
     95      -5.1424      2.00000
     96      -5.0656      2.00000
     97      -4.9869      2.00000
     98      -4.9597      2.00000
     99      -4.8250      2.00000
    100      -4.7702      2.00000
    101      -4.7553      2.00000
    102      -4.6337      2.00000
    103      -4.5855      2.00000
    104      -4.5695      2.00000
    105      -4.5186      2.00000
    106      -4.4825      2.00000
    107      -4.4398      2.00000
    108      -4.4196      2.00000
    109      -4.2609      2.00000
    110      -4.2436      2.00000
    111      -4.2041      2.00000
    112      -4.1357      2.00000
    113      -4.0996      2.00000
    114      -3.8967      2.00000
    115      -3.7726      2.00000
    116      -3.7677      2.00000
    117      -3.7468      2.00000
    118      -3.3503      2.00000
    119      -2.9823      2.00000
    120      -2.8447      2.00000
    121      -2.8109      2.00000
    122      -2.7223      2.00000
    123      -2.6724      2.00000
    124      -2.6626      2.00000
    125      -2.5901      2.00000
    126      -2.5057      2.00000
    127      -2.4766      2.00000
    128      -2.4441      2.00000
    129      -2.3620      2.00000
    130      -2.3134      2.00000
    131      -2.2922      2.00000
    132      -2.2897      2.00000
    133      -2.2031      2.00000
    134      -2.1682      2.00000
    135      -2.1079      2.00000
    136      -2.0877      2.00000
    137      -2.0762      2.00000
    138      -2.0564      2.00000
    139      -1.8705      2.00000
    140      -1.8644      2.00000
    141      -1.8264      2.00000
    142      -1.6532      2.00000
    143      -1.6414      2.00000
    144      -1.6299      2.00000
    145      -1.3527      2.00000
    146      -1.3063      2.00000
    147      -1.3058      2.00000
    148      -1.2427      2.00000
    149      -1.2415      2.00000
    150      -1.2140      2.00000
    151      -1.1647      2.00000
    152      -1.0573      2.00000
    153      -1.0271      2.00001
    154      -0.8165      2.06805
    155      -0.7472      1.87053
    156      -0.6973      1.22924
    157       3.5930      0.00000
    158       3.6310      0.00000
    159       3.6899      0.00000
    160       3.7624      0.00000
    161       3.7815      0.00000
    162       3.8875      0.00000
    163       4.0245      0.00000
    164       4.0733      0.00000
    165       4.1111      0.00000
    166       4.1248      0.00000
    167       4.2112      0.00000
    168       4.3913      0.00000
    169       4.6188      0.00000
    170       5.1037      0.00000
    171       5.7019      0.00000
    172       5.8618      0.00000
    173       6.0747      0.00000
    174       6.1389      0.00000
    175       6.3199      0.00000
    176       6.3984      0.00000
    177       6.5799      0.00000
    178       6.5964      0.00000
    179       6.7144      0.00000
    180       6.7673      0.00000
    181       6.8677      0.00000
    182       7.1123      0.00000
    183       7.1318      0.00000
    184       7.4111      0.00000
    185       7.4689      0.00000
    186       7.6089      0.00000
    187       7.7298      0.00000
    188       7.7432      0.00000
    189       7.8677      0.00000
    190       7.9198      0.00000
    191       8.0114      0.00000
    192       8.2310      0.00000
    193       8.2322      0.00000
    194       8.2652      0.00000
    195       8.3174      0.00000
    196       8.4375      0.00000
    197       8.5587      0.00000
    198       8.7082      0.00000
    199       8.7359      0.00000
    200       8.7653      0.00000
    201       8.9247      0.00000
    202       9.0868      0.00000
    203       9.2602      0.00000
    204       9.2761      0.00000
    205       9.2807      0.00000
    206       9.3798      0.00000
    207       9.4441      0.00000
    208       9.5963      0.00000
    209       9.7444      0.00000
    210       9.7462      0.00000
    211       9.7595      0.00000
    212       9.9042      0.00000
    213       9.9975      0.00000
    214      10.1732      0.00000
    215      10.1807      0.00000
    216      10.1922      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0429      2.00000
      2     -22.0047      2.00000
      3     -21.9825      2.00000
      4     -21.9603      2.00000
      5     -21.8559      2.00000
      6     -21.8533      2.00000
      7     -21.8352      2.00000
      8     -21.8276      2.00000
      9     -21.8054      2.00000
     10     -21.7991      2.00000
     11     -21.7810      2.00000
     12     -21.7698      2.00000
     13     -20.0384      2.00000
     14     -20.0337      2.00000
     15     -20.0331      2.00000
     16     -20.0313      2.00000
     17     -19.8035      2.00000
     18     -19.7602      2.00000
     19     -19.7127      2.00000
     20     -19.6908      2.00000
     21     -19.5783      2.00000
     22     -19.5605      2.00000
     23     -19.5496      2.00000
     24     -19.5410      2.00000
     25     -19.5148      2.00000
     26     -19.4891      2.00000
     27     -19.4733      2.00000
     28     -19.4714      2.00000
     29     -14.4670      2.00000
     30     -14.4658      2.00000
     31     -14.4631      2.00000
     32     -14.4621      2.00000
     33      -9.9210      2.00000
     34      -9.8910      2.00000
     35      -9.8385      2.00000
     36      -9.8096      2.00000
     37      -9.7194      2.00000
     38      -9.6569      2.00000
     39      -9.6427      2.00000
     40      -9.6181      2.00000
     41      -9.2394      2.00000
     42      -9.1816      2.00000
     43      -9.0574      2.00000
     44      -9.0246      2.00000
     45      -8.6120      2.00000
     46      -8.6028      2.00000
     47      -8.5883      2.00000
     48      -8.5780      2.00000
     49      -8.4772      2.00000
     50      -8.4171      2.00000
     51      -8.2996      2.00000
     52      -8.2585      2.00000
     53      -8.2428      2.00000
     54      -8.1903      2.00000
     55      -8.1109      2.00000
     56      -7.9648      2.00000
     57      -7.5915      2.00000
     58      -7.5274      2.00000
     59      -7.4507      2.00000
     60      -7.4188      2.00000
     61      -7.4179      2.00000
     62      -7.3905      2.00000
     63      -7.3866      2.00000
     64      -7.3541      2.00000
     65      -7.1425      2.00000
     66      -7.1294      2.00000
     67      -7.0796      2.00000
     68      -7.0571      2.00000
     69      -6.7836      2.00000
     70      -6.7304      2.00000
     71      -6.6839      2.00000
     72      -6.6362      2.00000
     73      -6.5881      2.00000
     74      -6.5623      2.00000
     75      -6.4218      2.00000
     76      -6.3954      2.00000
     77      -6.3058      2.00000
     78      -6.2466      2.00000
     79      -6.2127      2.00000
     80      -6.1388      2.00000
     81      -5.9829      2.00000
     82      -5.8490      2.00000
     83      -5.8425      2.00000
     84      -5.7269      2.00000
     85      -5.6903      2.00000
     86      -5.6155      2.00000
     87      -5.5820      2.00000
     88      -5.5566      2.00000
     89      -5.5079      2.00000
     90      -5.4915      2.00000
     91      -5.4292      2.00000
     92      -5.4170      2.00000
     93      -5.1945      2.00000
     94      -5.1610      2.00000
     95      -5.1477      2.00000
     96      -5.0742      2.00000
     97      -4.8652      2.00000
     98      -4.8116      2.00000
     99      -4.7861      2.00000
    100      -4.6903      2.00000
    101      -4.6798      2.00000
    102      -4.6270      2.00000
    103      -4.6246      2.00000
    104      -4.5689      2.00000
    105      -4.5655      2.00000
    106      -4.5121      2.00000
    107      -4.4952      2.00000
    108      -4.4379      2.00000
    109      -4.2511      2.00000
    110      -4.2292      2.00000
    111      -4.1599      2.00000
    112      -4.1440      2.00000
    113      -4.1039      2.00000
    114      -4.0451      2.00000
    115      -4.0242      2.00000
    116      -3.9787      2.00000
    117      -3.6309      2.00000
    118      -3.2887      2.00000
    119      -3.2717      2.00000
    120      -3.1078      2.00000
    121      -2.6452      2.00000
    122      -2.6422      2.00000
    123      -2.5926      2.00000
    124      -2.5402      2.00000
    125      -2.4784      2.00000
    126      -2.4323      2.00000
    127      -2.3998      2.00000
    128      -2.3959      2.00000
    129      -2.3099      2.00000
    130      -2.2705      2.00000
    131      -2.2418      2.00000
    132      -2.2005      2.00000
    133      -2.1935      2.00000
    134      -2.1641      2.00000
    135      -2.1450      2.00000
    136      -2.1196      2.00000
    137      -2.0772      2.00000
    138      -2.0136      2.00000
    139      -1.9754      2.00000
    140      -1.8602      2.00000
    141      -1.8551      2.00000
    142      -1.7261      2.00000
    143      -1.6650      2.00000
    144      -1.6592      2.00000
    145      -1.3644      2.00000
    146      -1.2939      2.00000
    147      -1.2856      2.00000
    148      -1.2709      2.00000
    149      -1.1886      2.00000
    150      -1.1796      2.00000
    151      -1.0917      2.00000
    152      -1.0406      2.00001
    153      -0.9923      2.00011
    154      -0.9058      2.00734
    155      -0.8509      2.03948
    156      -0.8218      2.06482
    157       3.6022      0.00000
    158       3.6720      0.00000
    159       3.7480      0.00000
    160       3.8149      0.00000
    161       3.8473      0.00000
    162       3.8706      0.00000
    163       3.9509      0.00000
    164       3.9860      0.00000
    165       4.0904      0.00000
    166       4.1520      0.00000
    167       4.2185      0.00000
    168       4.3328      0.00000
    169       4.8228      0.00000
    170       5.2867      0.00000
    171       5.2943      0.00000
    172       5.6495      0.00000
    173       6.0302      0.00000
    174       6.0925      0.00000
    175       6.2624      0.00000
    176       6.3018      0.00000
    177       6.5863      0.00000
    178       6.6034      0.00000
    179       6.7458      0.00000
    180       6.8537      0.00000
    181       6.9329      0.00000
    182       7.0514      0.00000
    183       7.1392      0.00000
    184       7.2959      0.00000
    185       7.4426      0.00000
    186       7.5843      0.00000
    187       7.6264      0.00000
    188       7.8729      0.00000
    189       7.9655      0.00000
    190       7.9949      0.00000
    191       8.1635      0.00000
    192       8.1977      0.00000
    193       8.3445      0.00000
    194       8.4217      0.00000
    195       8.4657      0.00000
    196       8.5283      0.00000
    197       8.6290      0.00000
    198       8.7004      0.00000
    199       8.7919      0.00000
    200       8.9027      0.00000
    201       9.0019      0.00000
    202       9.1245      0.00000
    203       9.1630      0.00000
    204       9.2240      0.00000
    205       9.2470      0.00000
    206       9.2990      0.00000
    207       9.3236      0.00000
    208       9.5385      0.00000
    209       9.6526      0.00000
    210       9.7177      0.00000
    211       9.9642      0.00000
    212      10.0211      0.00000
    213      10.0670      0.00000
    214      10.0998      0.00000
    215      10.1427      0.00000
    216      10.1588      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0385      2.00000
      2     -22.0117      2.00000
      3     -21.9327      2.00000
      4     -21.9310      2.00000
      5     -21.8994      2.00000
      6     -21.8938      2.00000
      7     -21.8296      2.00000
      8     -21.8210      2.00000
      9     -21.8035      2.00000
     10     -21.7995      2.00000
     11     -21.7888      2.00000
     12     -21.7727      2.00000
     13     -20.0361      2.00000
     14     -20.0324      2.00000
     15     -20.0316      2.00000
     16     -20.0313      2.00000
     17     -19.8129      2.00000
     18     -19.7781      2.00000
     19     -19.6550      2.00000
     20     -19.6463      2.00000
     21     -19.6374      2.00000
     22     -19.6329      2.00000
     23     -19.5332      2.00000
     24     -19.5307      2.00000
     25     -19.4978      2.00000
     26     -19.4783      2.00000
     27     -19.4734      2.00000
     28     -19.4710      2.00000
     29     -14.4667      2.00000
     30     -14.4661      2.00000
     31     -14.4628      2.00000
     32     -14.4622      2.00000
     33      -9.8452      2.00000
     34      -9.7949      2.00000
     35      -9.7737      2.00000
     36      -9.7061      2.00000
     37      -9.6741      2.00000
     38      -9.6380      2.00000
     39      -9.5737      2.00000
     40      -9.5265      2.00000
     41      -9.4224      2.00000
     42      -9.2919      2.00000
     43      -9.2448      2.00000
     44      -9.2044      2.00000
     45      -8.7071      2.00000
     46      -8.6968      2.00000
     47      -8.5781      2.00000
     48      -8.5748      2.00000
     49      -8.4444      2.00000
     50      -8.4290      2.00000
     51      -8.2640      2.00000
     52      -8.2577      2.00000
     53      -8.2113      2.00000
     54      -8.1837      2.00000
     55      -8.0534      2.00000
     56      -7.9378      2.00000
     57      -7.5543      2.00000
     58      -7.5183      2.00000
     59      -7.4888      2.00000
     60      -7.4621      2.00000
     61      -7.4222      2.00000
     62      -7.3789      2.00000
     63      -7.3579      2.00000
     64      -7.3416      2.00000
     65      -7.1011      2.00000
     66      -7.0994      2.00000
     67      -7.0727      2.00000
     68      -7.0373      2.00000
     69      -6.7310      2.00000
     70      -6.6748      2.00000
     71      -6.6703      2.00000
     72      -6.6216      2.00000
     73      -6.5952      2.00000
     74      -6.5833      2.00000
     75      -6.4886      2.00000
     76      -6.4868      2.00000
     77      -6.3050      2.00000
     78      -6.3005      2.00000
     79      -6.2251      2.00000
     80      -6.2183      2.00000
     81      -6.0019      2.00000
     82      -5.9202      2.00000
     83      -5.7783      2.00000
     84      -5.7514      2.00000
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     86      -5.5925      2.00000
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     88      -5.5470      2.00000
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     90      -5.4605      2.00000
     91      -5.4117      2.00000
     92      -5.3728      2.00000
     93      -5.2125      2.00000
     94      -5.1960      2.00000
     95      -5.0993      2.00000
     96      -5.0970      2.00000
     97      -4.8524      2.00000
     98      -4.8309      2.00000
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    110      -4.2412      2.00000
    111      -4.2065      2.00000
    112      -4.2031      2.00000
    113      -4.1601      2.00000
    114      -4.0610      2.00000
    115      -4.0588      2.00000
    116      -4.0025      2.00000
    117      -3.4911      2.00000
    118      -3.2129      2.00000
    119      -3.0640      2.00000
    120      -2.9926      2.00000
    121      -2.6193      2.00000
    122      -2.6132      2.00000
    123      -2.5439      2.00000
    124      -2.5337      2.00000
    125      -2.4470      2.00000
    126      -2.4232      2.00000
    127      -2.4095      2.00000
    128      -2.3029      2.00000
    129      -2.3021      2.00000
    130      -2.2636      2.00000
    131      -2.2500      2.00000
    132      -2.1939      2.00000
    133      -2.1836      2.00000
    134      -2.1645      2.00000
    135      -2.1172      2.00000
    136      -2.1053      2.00000
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    138      -2.0169      2.00000
    139      -1.9465      2.00000
    140      -1.9211      2.00000
    141      -1.8355      2.00000
    142      -1.8174      2.00000
    143      -1.7745      2.00000
    144      -1.7215      2.00000
    145      -1.4766      2.00000
    146      -1.4474      2.00000
    147      -1.2750      2.00000
    148      -1.2675      2.00000
    149      -1.1788      2.00000
    150      -1.1449      2.00000
    151      -1.0649      2.00000
    152      -1.0283      2.00001
    153      -1.0069      2.00005
    154      -0.8857      2.01494
    155      -0.8640      2.02859
    156      -0.8230      2.06398
    157       3.5488      0.00000
    158       3.5724      0.00000
    159       3.7206      0.00000
    160       3.7600      0.00000
    161       3.8005      0.00000
    162       3.8593      0.00000
    163       3.9221      0.00000
    164       3.9582      0.00000
    165       4.1971      0.00000
    166       4.2061      0.00000
    167       4.2885      0.00000
    168       4.3670      0.00000
    169       4.9102      0.00000
    170       5.3490      0.00000
    171       5.5831      0.00000
    172       5.7686      0.00000
    173       6.0290      0.00000
    174       6.1446      0.00000
    175       6.1582      0.00000
    176       6.3175      0.00000
    177       6.3361      0.00000
    178       6.4098      0.00000
    179       6.5730      0.00000
    180       6.7106      0.00000
    181       6.9483      0.00000
    182       6.9757      0.00000
    183       7.1234      0.00000
    184       7.1960      0.00000
    185       7.6624      0.00000
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    187       7.8113      0.00000
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    192       8.1277      0.00000
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    194       8.2388      0.00000
    195       8.3939      0.00000
    196       8.5067      0.00000
    197       8.5414      0.00000
    198       8.6686      0.00000
    199       8.8129      0.00000
    200       8.8986      0.00000
    201       8.9013      0.00000
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    203       9.1820      0.00000
    204       9.2058      0.00000
    205       9.2535      0.00000
    206       9.4717      0.00000
    207       9.5545      0.00000
    208       9.6830      0.00000
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    210       9.8042      0.00000
    211       9.8842      0.00000
    212       9.9221      0.00000
    213       9.9906      0.00000
    214      10.0896      0.00000
    215      10.1242      0.00000
    216      10.2161      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0168      2.00000
      2     -21.9935      2.00000
      3     -21.9657      2.00000
      4     -21.9523      2.00000
      5     -21.8776      2.00000
      6     -21.8759      2.00000
      7     -21.8423      2.00000
      8     -21.8335      2.00000
      9     -21.8107      2.00000
     10     -21.8001      2.00000
     11     -21.7850      2.00000
     12     -21.7737      2.00000
     13     -20.0349      2.00000
     14     -20.0328      2.00000
     15     -20.0318      2.00000
     16     -20.0312      2.00000
     17     -19.7781      2.00000
     18     -19.7491      2.00000
     19     -19.6999      2.00000
     20     -19.6824      2.00000
     21     -19.6028      2.00000
     22     -19.6013      2.00000
     23     -19.5471      2.00000
     24     -19.5440      2.00000
     25     -19.5052      2.00000
     26     -19.5013      2.00000
     27     -19.4688      2.00000
     28     -19.4635      2.00000
     29     -14.4657      2.00000
     30     -14.4649      2.00000
     31     -14.4637      2.00000
     32     -14.4630      2.00000
     33      -9.8355      2.00000
     34      -9.8056      2.00000
     35      -9.7554      2.00000
     36      -9.7156      2.00000
     37      -9.6379      2.00000
     38      -9.6266      2.00000
     39      -9.5853      2.00000
     40      -9.5592      2.00000
     41      -9.3850      2.00000
     42      -9.2984      2.00000
     43      -9.2660      2.00000
     44      -9.2207      2.00000
     45      -8.7179      2.00000
     46      -8.7061      2.00000
     47      -8.5847      2.00000
     48      -8.5759      2.00000
     49      -8.4109      2.00000
     50      -8.3598      2.00000
     51      -8.3020      2.00000
     52      -8.2769      2.00000
     53      -8.2103      2.00000
     54      -8.1347      2.00000
     55      -8.1127      2.00000
     56      -7.9867      2.00000
     57      -7.5385      2.00000
     58      -7.5198      2.00000
     59      -7.4927      2.00000
     60      -7.4695      2.00000
     61      -7.3980      2.00000
     62      -7.3757      2.00000
     63      -7.3619      2.00000
     64      -7.3444      2.00000
     65      -7.0971      2.00000
     66      -7.0904      2.00000
     67      -7.0756      2.00000
     68      -7.0471      2.00000
     69      -6.7522      2.00000
     70      -6.6881      2.00000
     71      -6.6780      2.00000
     72      -6.6440      2.00000
     73      -6.5736      2.00000
     74      -6.5543      2.00000
     75      -6.4768      2.00000
     76      -6.4291      2.00000
     77      -6.3226      2.00000
     78      -6.3089      2.00000
     79      -6.2450      2.00000
     80      -6.2016      2.00000
     81      -5.9882      2.00000
     82      -5.9264      2.00000
     83      -5.8115      2.00000
     84      -5.7783      2.00000
     85      -5.6410      2.00000
     86      -5.6080      2.00000
     87      -5.5740      2.00000
     88      -5.5399      2.00000
     89      -5.5028      2.00000
     90      -5.4850      2.00000
     91      -5.4171      2.00000
     92      -5.3654      2.00000
     93      -5.2235      2.00000
     94      -5.1640      2.00000
     95      -5.1187      2.00000
     96      -5.1041      2.00000
     97      -4.8884      2.00000
     98      -4.8300      2.00000
     99      -4.7765      2.00000
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    116      -3.8824      2.00000
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    150      -1.1692      2.00000
    151      -1.1344      2.00000
    152      -1.1052      2.00000
    153      -0.9551      2.00084
    154      -0.8921      2.01206
    155      -0.8307      2.05788
    156      -0.7751      2.02755
    157       3.5948      0.00000
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    160       3.7611      0.00000
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    170       5.4357      0.00000
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    187       7.8529      0.00000
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    189       8.0368      0.00000
    190       8.0695      0.00000
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    192       8.2211      0.00000
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    194       8.3695      0.00000
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    200       8.9434      0.00000
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    206       9.4126      0.00000
    207       9.5104      0.00000
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    210       9.7458      0.00000
    211       9.8151      0.00000
    212       9.8990      0.00000
    213       9.9860      0.00000
    214      10.0328      0.00000
    215      10.1091      0.00000
    216      10.1509      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0429      2.00000
      2     -22.0047      2.00000
      3     -21.9826      2.00000
      4     -21.9602      2.00000
      5     -21.8559      2.00000
      6     -21.8533      2.00000
      7     -21.8348      2.00000
      8     -21.8280      2.00000
      9     -21.8055      2.00000
     10     -21.7991      2.00000
     11     -21.7809      2.00000
     12     -21.7699      2.00000
     13     -20.0384      2.00000
     14     -20.0337      2.00000
     15     -20.0331      2.00000
     16     -20.0313      2.00000
     17     -19.8035      2.00000
     18     -19.7602      2.00000
     19     -19.7127      2.00000
     20     -19.6908      2.00000
     21     -19.5783      2.00000
     22     -19.5605      2.00000
     23     -19.5496      2.00000
     24     -19.5410      2.00000
     25     -19.5148      2.00000
     26     -19.4891      2.00000
     27     -19.4733      2.00000
     28     -19.4715      2.00000
     29     -14.4670      2.00000
     30     -14.4658      2.00000
     31     -14.4631      2.00000
     32     -14.4621      2.00000
     33      -9.9209      2.00000
     34      -9.8913      2.00000
     35      -9.8383      2.00000
     36      -9.8098      2.00000
     37      -9.7192      2.00000
     38      -9.6570      2.00000
     39      -9.6427      2.00000
     40      -9.6180      2.00000
     41      -9.2394      2.00000
     42      -9.1817      2.00000
     43      -9.0572      2.00000
     44      -9.0247      2.00000
     45      -8.6122      2.00000
     46      -8.6026      2.00000
     47      -8.5881      2.00000
     48      -8.5782      2.00000
     49      -8.4773      2.00000
     50      -8.4171      2.00000
     51      -8.2996      2.00000
     52      -8.2586      2.00000
     53      -8.2430      2.00000
     54      -8.1903      2.00000
     55      -8.1109      2.00000
     56      -7.9644      2.00000
     57      -7.5914      2.00000
     58      -7.5273      2.00000
     59      -7.4513      2.00000
     60      -7.4187      2.00000
     61      -7.4176      2.00000
     62      -7.3904      2.00000
     63      -7.3868      2.00000
     64      -7.3542      2.00000
     65      -7.1425      2.00000
     66      -7.1294      2.00000
     67      -7.0796      2.00000
     68      -7.0571      2.00000
     69      -6.7836      2.00000
     70      -6.7304      2.00000
     71      -6.6841      2.00000
     72      -6.6361      2.00000
     73      -6.5880      2.00000
     74      -6.5622      2.00000
     75      -6.4217      2.00000
     76      -6.3952      2.00000
     77      -6.3061      2.00000
     78      -6.2466      2.00000
     79      -6.2125      2.00000
     80      -6.1388      2.00000
     81      -5.9830      2.00000
     82      -5.8489      2.00000
     83      -5.8424      2.00000
     84      -5.7271      2.00000
     85      -5.6902      2.00000
     86      -5.6157      2.00000
     87      -5.5823      2.00000
     88      -5.5565      2.00000
     89      -5.5080      2.00000
     90      -5.4913      2.00000
     91      -5.4288      2.00000
     92      -5.4173      2.00000
     93      -5.1943      2.00000
     94      -5.1610      2.00000
     95      -5.1477      2.00000
     96      -5.0744      2.00000
     97      -4.8654      2.00000
     98      -4.8114      2.00000
     99      -4.7861      2.00000
    100      -4.6904      2.00000
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    102      -4.6269      2.00000
    103      -4.6245      2.00000
    104      -4.5690      2.00000
    105      -4.5656      2.00000
    106      -4.5120      2.00000
    107      -4.4952      2.00000
    108      -4.4379      2.00000
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    116      -3.9790      2.00000
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    157       3.6018      0.00000
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    212      10.0207      0.00000
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    214      10.0987      0.00000
    215      10.1421      0.00000
    216      10.1589      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0165      2.00000
      2     -21.9939      2.00000
      3     -21.9654      2.00000
      4     -21.9526      2.00000
      5     -21.8771      2.00000
      6     -21.8758      2.00000
      7     -21.8426      2.00000
      8     -21.8342      2.00000
      9     -21.8101      2.00000
     10     -21.8004      2.00000
     11     -21.7837      2.00000
     12     -21.7747      2.00000
     13     -20.0349      2.00000
     14     -20.0328      2.00000
     15     -20.0318      2.00000
     16     -20.0312      2.00000
     17     -19.7778      2.00000
     18     -19.7495      2.00000
     19     -19.6993      2.00000
     20     -19.6830      2.00000
     21     -19.6026      2.00000
     22     -19.6011      2.00000
     23     -19.5473      2.00000
     24     -19.5440      2.00000
     25     -19.5060      2.00000
     26     -19.5006      2.00000
     27     -19.4683      2.00000
     28     -19.4639      2.00000
     29     -14.4657      2.00000
     30     -14.4649      2.00000
     31     -14.4637      2.00000
     32     -14.4630      2.00000
     33      -9.8355      2.00000
     34      -9.8057      2.00000
     35      -9.7553      2.00000
     36      -9.7156      2.00000
     37      -9.6380      2.00000
     38      -9.6265      2.00000
     39      -9.5854      2.00000
     40      -9.5591      2.00000
     41      -9.3850      2.00000
     42      -9.2989      2.00000
     43      -9.2657      2.00000
     44      -9.2206      2.00000
     45      -8.7176      2.00000
     46      -8.7064      2.00000
     47      -8.5843      2.00000
     48      -8.5764      2.00000
     49      -8.4109      2.00000
     50      -8.3597      2.00000
     51      -8.3021      2.00000
     52      -8.2769      2.00000
     53      -8.2103      2.00000
     54      -8.1346      2.00000
     55      -8.1130      2.00000
     56      -7.9866      2.00000
     57      -7.5387      2.00000
     58      -7.5195      2.00000
     59      -7.4925      2.00000
     60      -7.4697      2.00000
     61      -7.3978      2.00000
     62      -7.3756      2.00000
     63      -7.3630      2.00000
     64      -7.3437      2.00000
     65      -7.0969      2.00000
     66      -7.0903      2.00000
     67      -7.0758      2.00000
     68      -7.0470      2.00000
     69      -6.7522      2.00000
     70      -6.6882      2.00000
     71      -6.6774      2.00000
     72      -6.6443      2.00000
     73      -6.5738      2.00000
     74      -6.5542      2.00000
     75      -6.4767      2.00000
     76      -6.4292      2.00000
     77      -6.3225      2.00000
     78      -6.3088      2.00000
     79      -6.2450      2.00000
     80      -6.2019      2.00000
     81      -5.9884      2.00000
     82      -5.9262      2.00000
     83      -5.8108      2.00000
     84      -5.7791      2.00000
     85      -5.6410      2.00000
     86      -5.6078      2.00000
     87      -5.5738      2.00000
     88      -5.5394      2.00000
     89      -5.5034      2.00000
     90      -5.4850      2.00000
     91      -5.4172      2.00000
     92      -5.3653      2.00000
     93      -5.2234      2.00000
     94      -5.1642      2.00000
     95      -5.1183      2.00000
     96      -5.1046      2.00000
     97      -4.8882      2.00000
     98      -4.8305      2.00000
     99      -4.7763      2.00000
    100      -4.7386      2.00000
    101      -4.6970      2.00000
    102      -4.6698      2.00000
    103      -4.6253      2.00000
    104      -4.6133      2.00000
    105      -4.5841      2.00000
    106      -4.5143      2.00000
    107      -4.4629      2.00000
    108      -4.4265      2.00000
    109      -4.2664      2.00000
    110      -4.2487      2.00000
    111      -4.2413      2.00000
    112      -4.2170      2.00000
    113      -4.1153      2.00000
    114      -4.0412      2.00000
    115      -4.0118      2.00000
    116      -3.8823      2.00000
    117      -3.3345      2.00000
    118      -3.1313      2.00000
    119      -2.9361      2.00000
    120      -2.8810      2.00000
    121      -2.8044      2.00000
    122      -2.7643      2.00000
    123      -2.6225      2.00000
    124      -2.5357      2.00000
    125      -2.4785      2.00000
    126      -2.4234      2.00000
    127      -2.3664      2.00000
    128      -2.3341      2.00000
    129      -2.2978      2.00000
    130      -2.2733      2.00000
    131      -2.2435      2.00000
    132      -2.2125      2.00000
    133      -2.1749      2.00000
    134      -2.1131      2.00000
    135      -2.0786      2.00000
    136      -2.0486      2.00000
    137      -2.0137      2.00000
    138      -1.9911      2.00000
    139      -1.9610      2.00000
    140      -1.9284      2.00000
    141      -1.8613      2.00000
    142      -1.8004      2.00000
    143      -1.7545      2.00000
    144      -1.7384      2.00000
    145      -1.4825      2.00000
    146      -1.4483      2.00000
    147      -1.3475      2.00000
    148      -1.2885      2.00000
    149      -1.2336      2.00000
    150      -1.1691      2.00000
    151      -1.1341      2.00000
    152      -1.1053      2.00000
    153      -0.9561      2.00080
    154      -0.8915      2.01230
    155      -0.8307      2.05789
    156      -0.7750      2.02749
    157       3.5956      0.00000
    158       3.6395      0.00000
    159       3.7010      0.00000
    160       3.7618      0.00000
    161       3.8257      0.00000
    162       3.8733      0.00000
    163       3.9052      0.00000
    164       3.9469      0.00000
    165       4.1303      0.00000
    166       4.2146      0.00000
    167       4.2599      0.00000
    168       4.3309      0.00000
    169       5.0678      0.00000
    170       5.4345      0.00000
    171       5.5032      0.00000
    172       5.7118      0.00000
    173       5.8469      0.00000
    174       5.9912      0.00000
    175       6.0470      0.00000
    176       6.1667      0.00000
    177       6.3459      0.00000
    178       6.3969      0.00000
    179       6.4607      0.00000
    180       6.6038      0.00000
    181       7.0558      0.00000
    182       7.1063      0.00000
    183       7.2681      0.00000
    184       7.3398      0.00000
    185       7.6646      0.00000
    186       7.7642      0.00000
    187       7.8533      0.00000
    188       7.9507      0.00000
    189       8.0371      0.00000
    190       8.0698      0.00000
    191       8.1405      0.00000
    192       8.2214      0.00000
    193       8.3412      0.00000
    194       8.3692      0.00000
    195       8.4285      0.00000
    196       8.4793      0.00000
    197       8.6133      0.00000
    198       8.6657      0.00000
    199       8.8271      0.00000
    200       8.9438      0.00000
    201       9.0519      0.00000
    202       9.1143      0.00000
    203       9.1677      0.00000
    204       9.2757      0.00000
    205       9.3041      0.00000
    206       9.4121      0.00000
    207       9.5098      0.00000
    208       9.5726      0.00000
    209       9.6616      0.00000
    210       9.7464      0.00000
    211       9.8134      0.00000
    212       9.8996      0.00000
    213       9.9856      0.00000
    214      10.0330      0.00000
    215      10.1083      0.00000
    216      10.1512      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0386      2.00000
      2     -22.0116      2.00000
      3     -21.9327      2.00000
      4     -21.9310      2.00000
      5     -21.9006      2.00000
      6     -21.8929      2.00000
      7     -21.8270      2.00000
      8     -21.8221      2.00000
      9     -21.8066      2.00000
     10     -21.7980      2.00000
     11     -21.7884      2.00000
     12     -21.7726      2.00000
     13     -20.0361      2.00000
     14     -20.0324      2.00000
     15     -20.0315      2.00000
     16     -20.0313      2.00000
     17     -19.8129      2.00000
     18     -19.7780      2.00000
     19     -19.6554      2.00000
     20     -19.6461      2.00000
     21     -19.6376      2.00000
     22     -19.6326      2.00000
     23     -19.5340      2.00000
     24     -19.5292      2.00000
     25     -19.4989      2.00000
     26     -19.4781      2.00000
     27     -19.4734      2.00000
     28     -19.4707      2.00000
     29     -14.4667      2.00000
     30     -14.4660      2.00000
     31     -14.4628      2.00000
     32     -14.4622      2.00000
     33      -9.8451      2.00000
     34      -9.7948      2.00000
     35      -9.7741      2.00000
     36      -9.7059      2.00000
     37      -9.6742      2.00000
     38      -9.6379      2.00000
     39      -9.5737      2.00000
     40      -9.5265      2.00000
     41      -9.4221      2.00000
     42      -9.2922      2.00000
     43      -9.2451      2.00000
     44      -9.2040      2.00000
     45      -8.7073      2.00000
     46      -8.6966      2.00000
     47      -8.5782      2.00000
     48      -8.5747      2.00000
     49      -8.4444      2.00000
     50      -8.4290      2.00000
     51      -8.2637      2.00000
     52      -8.2581      2.00000
     53      -8.2117      2.00000
     54      -8.1834      2.00000
     55      -8.0533      2.00000
     56      -7.9380      2.00000
     57      -7.5542      2.00000
     58      -7.5183      2.00000
     59      -7.4889      2.00000
     60      -7.4621      2.00000
     61      -7.4220      2.00000
     62      -7.3787      2.00000
     63      -7.3584      2.00000
     64      -7.3415      2.00000
     65      -7.1015      2.00000
     66      -7.0991      2.00000
     67      -7.0725      2.00000
     68      -7.0372      2.00000
     69      -6.7311      2.00000
     70      -6.6747      2.00000
     71      -6.6703      2.00000
     72      -6.6213      2.00000
     73      -6.5953      2.00000
     74      -6.5835      2.00000
     75      -6.4887      2.00000
     76      -6.4869      2.00000
     77      -6.3049      2.00000
     78      -6.3006      2.00000
     79      -6.2250      2.00000
     80      -6.2183      2.00000
     81      -6.0019      2.00000
     82      -5.9204      2.00000
     83      -5.7782      2.00000
     84      -5.7512      2.00000
     85      -5.6537      2.00000
     86      -5.5921      2.00000
     87      -5.5797      2.00000
     88      -5.5470      2.00000
     89      -5.5107      2.00000
     90      -5.4609      2.00000
     91      -5.4115      2.00000
     92      -5.3729      2.00000
     93      -5.2119      2.00000
     94      -5.1964      2.00000
     95      -5.0997      2.00000
     96      -5.0967      2.00000
     97      -4.8526      2.00000
     98      -4.8308      2.00000
     99      -4.7714      2.00000
    100      -4.7236      2.00000
    101      -4.6767      2.00000
    102      -4.6631      2.00000
    103      -4.6126      2.00000
    104      -4.5618      2.00000
    105      -4.5484      2.00000
    106      -4.5129      2.00000
    107      -4.4855      2.00000
    108      -4.4494      2.00000
    109      -4.2622      2.00000
    110      -4.2411      2.00000
    111      -4.2066      2.00000
    112      -4.2029      2.00000
    113      -4.1602      2.00000
    114      -4.0610      2.00000
    115      -4.0588      2.00000
    116      -4.0026      2.00000
    117      -3.4908      2.00000
    118      -3.2136      2.00000
    119      -3.0640      2.00000
    120      -2.9921      2.00000
    121      -2.6191      2.00000
    122      -2.6129      2.00000
    123      -2.5439      2.00000
    124      -2.5344      2.00000
    125      -2.4468      2.00000
    126      -2.4234      2.00000
    127      -2.4092      2.00000
    128      -2.3029      2.00000
    129      -2.3024      2.00000
    130      -2.2637      2.00000
    131      -2.2499      2.00000
    132      -2.1941      2.00000
    133      -2.1833      2.00000
    134      -2.1644      2.00000
    135      -2.1171      2.00000
    136      -2.1052      2.00000
    137      -2.0176      2.00000
    138      -2.0172      2.00000
    139      -1.9463      2.00000
    140      -1.9211      2.00000
    141      -1.8354      2.00000
    142      -1.8175      2.00000
    143      -1.7745      2.00000
    144      -1.7216      2.00000
    145      -1.4766      2.00000
    146      -1.4475      2.00000
    147      -1.2748      2.00000
    148      -1.2672      2.00000
    149      -1.1789      2.00000
    150      -1.1453      2.00000
    151      -1.0648      2.00000
    152      -1.0285      2.00001
    153      -1.0067      2.00005
    154      -0.8856      2.01503
    155      -0.8640      2.02856
    156      -0.8231      2.06396
    157       3.5481      0.00000
    158       3.5731      0.00000
    159       3.7202      0.00000
    160       3.7601      0.00000
    161       3.8015      0.00000
    162       3.8588      0.00000
    163       3.9220      0.00000
    164       3.9581      0.00000
    165       4.1960      0.00000
    166       4.2068      0.00000
    167       4.2892      0.00000
    168       4.3668      0.00000
    169       4.9101      0.00000
    170       5.3491      0.00000
    171       5.5836      0.00000
    172       5.7683      0.00000
    173       6.0283      0.00000
    174       6.1447      0.00000
    175       6.1576      0.00000
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    177       6.3360      0.00000
    178       6.4105      0.00000
    179       6.5730      0.00000
    180       6.7107      0.00000
    181       6.9488      0.00000
    182       6.9756      0.00000
    183       7.1225      0.00000
    184       7.1963      0.00000
    185       7.6625      0.00000
    186       7.6810      0.00000
    187       7.8118      0.00000
    188       7.9206      0.00000
    189       7.9332      0.00000
    190       8.0567      0.00000
    191       8.0917      0.00000
    192       8.1274      0.00000
    193       8.2225      0.00000
    194       8.2389      0.00000
    195       8.3937      0.00000
    196       8.5061      0.00000
    197       8.5422      0.00000
    198       8.6670      0.00000
    199       8.8128      0.00000
    200       8.8990      0.00000
    201       8.9012      0.00000
    202       9.0849      0.00000
    203       9.1812      0.00000
    204       9.2050      0.00000
    205       9.2541      0.00000
    206       9.4721      0.00000
    207       9.5547      0.00000
    208       9.6820      0.00000
    209       9.7506      0.00000
    210       9.8048      0.00000
    211       9.8843      0.00000
    212       9.9223      0.00000
    213       9.9903      0.00000
    214      10.0893      0.00000
    215      10.1241      0.00000
    216      10.2163      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0166      2.00000
      2     -21.9937      2.00000
      3     -21.9656      2.00000
      4     -21.9525      2.00000
      5     -21.8780      2.00000
      6     -21.8752      2.00000
      7     -21.8412      2.00000
      8     -21.8351      2.00000
      9     -21.8113      2.00000
     10     -21.7997      2.00000
     11     -21.7833      2.00000
     12     -21.7750      2.00000
     13     -20.0349      2.00000
     14     -20.0328      2.00000
     15     -20.0318      2.00000
     16     -20.0312      2.00000
     17     -19.7779      2.00000
     18     -19.7493      2.00000
     19     -19.6996      2.00000
     20     -19.6828      2.00000
     21     -19.6022      2.00000
     22     -19.6015      2.00000
     23     -19.5465      2.00000
     24     -19.5448      2.00000
     25     -19.5065      2.00000
     26     -19.5001      2.00000
     27     -19.4684      2.00000
     28     -19.4639      2.00000
     29     -14.4657      2.00000
     30     -14.4649      2.00000
     31     -14.4637      2.00000
     32     -14.4630      2.00000
     33      -9.8354      2.00000
     34      -9.8055      2.00000
     35      -9.7559      2.00000
     36      -9.7152      2.00000
     37      -9.6381      2.00000
     38      -9.6263      2.00000
     39      -9.5855      2.00000
     40      -9.5591      2.00000
     41      -9.3848      2.00000
     42      -9.2992      2.00000
     43      -9.2660      2.00000
     44      -9.2202      2.00000
     45      -8.7176      2.00000
     46      -8.7064      2.00000
     47      -8.5844      2.00000
     48      -8.5762      2.00000
     49      -8.4108      2.00000
     50      -8.3598      2.00000
     51      -8.3022      2.00000
     52      -8.2766      2.00000
     53      -8.2104      2.00000
     54      -8.1345      2.00000
     55      -8.1129      2.00000
     56      -7.9868      2.00000
     57      -7.5387      2.00000
     58      -7.5191      2.00000
     59      -7.4928      2.00000
     60      -7.4698      2.00000
     61      -7.3982      2.00000
     62      -7.3752      2.00000
     63      -7.3626      2.00000
     64      -7.3440      2.00000
     65      -7.0974      2.00000
     66      -7.0904      2.00000
     67      -7.0753      2.00000
     68      -7.0469      2.00000
     69      -6.7523      2.00000
     70      -6.6881      2.00000
     71      -6.6772      2.00000
     72      -6.6443      2.00000
     73      -6.5744      2.00000
     74      -6.5537      2.00000
     75      -6.4767      2.00000
     76      -6.4296      2.00000
     77      -6.3221      2.00000
     78      -6.3089      2.00000
     79      -6.2454      2.00000
     80      -6.2017      2.00000
     81      -5.9884      2.00000
     82      -5.9265      2.00000
     83      -5.8109      2.00000
     84      -5.7784      2.00000
     85      -5.6407      2.00000
     86      -5.6088      2.00000
     87      -5.5734      2.00000
     88      -5.5390      2.00000
     89      -5.5037      2.00000
     90      -5.4853      2.00000
     91      -5.4170      2.00000
     92      -5.3651      2.00000
     93      -5.2237      2.00000
     94      -5.1639      2.00000
     95      -5.1187      2.00000
     96      -5.1043      2.00000
     97      -4.8883      2.00000
     98      -4.8299      2.00000
     99      -4.7766      2.00000
    100      -4.7386      2.00000
    101      -4.6971      2.00000
    102      -4.6697      2.00000
    103      -4.6255      2.00000
    104      -4.6136      2.00000
    105      -4.5838      2.00000
    106      -4.5143      2.00000
    107      -4.4630      2.00000
    108      -4.4264      2.00000
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    110      -4.2487      2.00000
    111      -4.2412      2.00000
    112      -4.2170      2.00000
    113      -4.1154      2.00000
    114      -4.0413      2.00000
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    116      -3.8824      2.00000
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    133      -2.1747      2.00000
    134      -2.1131      2.00000
    135      -2.0785      2.00000
    136      -2.0489      2.00000
    137      -2.0137      2.00000
    138      -1.9909      2.00000
    139      -1.9611      2.00000
    140      -1.9284      2.00000
    141      -1.8612      2.00000
    142      -1.8001      2.00000
    143      -1.7548      2.00000
    144      -1.7384      2.00000
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    150      -1.1693      2.00000
    151      -1.1338      2.00000
    152      -1.1053      2.00000
    153      -0.9559      2.00081
    154      -0.8919      2.01215
    155      -0.8305      2.05804
    156      -0.7750      2.02744
    157       3.5958      0.00000
    158       3.6394      0.00000
    159       3.7008      0.00000
    160       3.7614      0.00000
    161       3.8257      0.00000
    162       3.8757      0.00000
    163       3.9034      0.00000
    164       3.9467      0.00000
    165       4.1296      0.00000
    166       4.2143      0.00000
    167       4.2622      0.00000
    168       4.3297      0.00000
    169       5.0677      0.00000
    170       5.4348      0.00000
    171       5.5031      0.00000
    172       5.7120      0.00000
    173       5.8467      0.00000
    174       5.9908      0.00000
    175       6.0468      0.00000
    176       6.1665      0.00000
    177       6.3453      0.00000
    178       6.3963      0.00000
    179       6.4622      0.00000
    180       6.6043      0.00000
    181       7.0559      0.00000
    182       7.1057      0.00000
    183       7.2680      0.00000
    184       7.3397      0.00000
    185       7.6659      0.00000
    186       7.7633      0.00000
    187       7.8536      0.00000
    188       7.9509      0.00000
    189       8.0370      0.00000
    190       8.0694      0.00000
    191       8.1403      0.00000
    192       8.2212      0.00000
    193       8.3414      0.00000
    194       8.3694      0.00000
    195       8.4293      0.00000
    196       8.4796      0.00000
    197       8.6126      0.00000
    198       8.6654      0.00000
    199       8.8267      0.00000
    200       8.9438      0.00000
    201       9.0516      0.00000
    202       9.1143      0.00000
    203       9.1685      0.00000
    204       9.2748      0.00000
    205       9.3037      0.00000
    206       9.4118      0.00000
    207       9.5105      0.00000
    208       9.5719      0.00000
    209       9.6626      0.00000
    210       9.7461      0.00000
    211       9.8143      0.00000
    212       9.8991      0.00000
    213       9.9858      0.00000
    214      10.0339      0.00000
    215      10.1087      0.00000
    216      10.1507      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0168      2.00000
      2     -21.9934      2.00000
      3     -21.9660      2.00000
      4     -21.9521      2.00000
      5     -21.8784      2.00000
      6     -21.8754      2.00000
      7     -21.8407      2.00000
      8     -21.8347      2.00000
      9     -21.8112      2.00000
     10     -21.8000      2.00000
     11     -21.7845      2.00000
     12     -21.7740      2.00000
     13     -20.0349      2.00000
     14     -20.0329      2.00000
     15     -20.0317      2.00000
     16     -20.0312      2.00000
     17     -19.7781      2.00000
     18     -19.7490      2.00000
     19     -19.7002      2.00000
     20     -19.6822      2.00000
     21     -19.6025      2.00000
     22     -19.6017      2.00000
     23     -19.5461      2.00000
     24     -19.5446      2.00000
     25     -19.5058      2.00000
     26     -19.5010      2.00000
     27     -19.4688      2.00000
     28     -19.4635      2.00000
     29     -14.4657      2.00000
     30     -14.4649      2.00000
     31     -14.4637      2.00000
     32     -14.4630      2.00000
     33      -9.8353      2.00000
     34      -9.8057      2.00000
     35      -9.7557      2.00000
     36      -9.7155      2.00000
     37      -9.6377      2.00000
     38      -9.6264      2.00000
     39      -9.5854      2.00000
     40      -9.5593      2.00000
     41      -9.3849      2.00000
     42      -9.2989      2.00000
     43      -9.2663      2.00000
     44      -9.2202      2.00000
     45      -8.7180      2.00000
     46      -8.7060      2.00000
     47      -8.5846      2.00000
     48      -8.5760      2.00000
     49      -8.4111      2.00000
     50      -8.3595      2.00000
     51      -8.3022      2.00000
     52      -8.2768      2.00000
     53      -8.2105      2.00000
     54      -8.1344      2.00000
     55      -8.1129      2.00000
     56      -7.9865      2.00000
     57      -7.5385      2.00000
     58      -7.5193      2.00000
     59      -7.4928      2.00000
     60      -7.4698      2.00000
     61      -7.3984      2.00000
     62      -7.3748      2.00000
     63      -7.3628      2.00000
     64      -7.3443      2.00000
     65      -7.0974      2.00000
     66      -7.0901      2.00000
     67      -7.0754      2.00000
     68      -7.0470      2.00000
     69      -6.7523      2.00000
     70      -6.6880      2.00000
     71      -6.6778      2.00000
     72      -6.6445      2.00000
     73      -6.5736      2.00000
     74      -6.5537      2.00000
     75      -6.4765      2.00000
     76      -6.4296      2.00000
     77      -6.3224      2.00000
     78      -6.3091      2.00000
     79      -6.2451      2.00000
     80      -6.2017      2.00000
     81      -5.9884      2.00000
     82      -5.9264      2.00000
     83      -5.8112      2.00000
     84      -5.7783      2.00000
     85      -5.6411      2.00000
     86      -5.6086      2.00000
     87      -5.5734      2.00000
     88      -5.5395      2.00000
     89      -5.5032      2.00000
     90      -5.4851      2.00000
     91      -5.4167      2.00000
     92      -5.3656      2.00000
     93      -5.2238      2.00000
     94      -5.1635      2.00000
     95      -5.1189      2.00000
     96      -5.1040      2.00000
     97      -4.8887      2.00000
     98      -4.8301      2.00000
     99      -4.7765      2.00000
    100      -4.7387      2.00000
    101      -4.6971      2.00000
    102      -4.6694      2.00000
    103      -4.6258      2.00000
    104      -4.6133      2.00000
    105      -4.5840      2.00000
    106      -4.5140      2.00000
    107      -4.4631      2.00000
    108      -4.4265      2.00000
    109      -4.2664      2.00000
    110      -4.2486      2.00000
    111      -4.2412      2.00000
    112      -4.2168      2.00000
    113      -4.1157      2.00000
    114      -4.0412      2.00000
    115      -4.0114      2.00000
    116      -3.8824      2.00000
    117      -3.3344      2.00000
    118      -3.1321      2.00000
    119      -2.9355      2.00000
    120      -2.8810      2.00000
    121      -2.8044      2.00000
    122      -2.7641      2.00000
    123      -2.6229      2.00000
    124      -2.5362      2.00000
    125      -2.4787      2.00000
    126      -2.4236      2.00000
    127      -2.3659      2.00000
    128      -2.3336      2.00000
    129      -2.2978      2.00000
    130      -2.2735      2.00000
    131      -2.2437      2.00000
    132      -2.2126      2.00000
    133      -2.1746      2.00000
    134      -2.1127      2.00000
    135      -2.0784      2.00000
    136      -2.0488      2.00000
    137      -2.0134      2.00000
    138      -1.9914      2.00000
    139      -1.9607      2.00000
    140      -1.9286      2.00000
    141      -1.8613      2.00000
    142      -1.8003      2.00000
    143      -1.7546      2.00000
    144      -1.7385      2.00000
    145      -1.4827      2.00000
    146      -1.4482      2.00000
    147      -1.3480      2.00000
    148      -1.2880      2.00000
    149      -1.2336      2.00000
    150      -1.1695      2.00000
    151      -1.1342      2.00000
    152      -1.1053      2.00000
    153      -0.9554      2.00083
    154      -0.8924      2.01191
    155      -0.8302      2.05829
    156      -0.7750      2.02731
    157       3.5943      0.00000
    158       3.6403      0.00000
    159       3.7025      0.00000
    160       3.7615      0.00000
    161       3.8245      0.00000
    162       3.8754      0.00000
    163       3.9043      0.00000
    164       3.9460      0.00000
    165       4.1293      0.00000
    166       4.2146      0.00000
    167       4.2618      0.00000
    168       4.3302      0.00000
    169       5.0672      0.00000
    170       5.4355      0.00000
    171       5.5028      0.00000
    172       5.7126      0.00000
    173       5.8474      0.00000
    174       5.9908      0.00000
    175       6.0469      0.00000
    176       6.1653      0.00000
    177       6.3454      0.00000
    178       6.3965      0.00000
    179       6.4622      0.00000
    180       6.6037      0.00000
    181       7.0555      0.00000
    182       7.1059      0.00000
    183       7.2683      0.00000
    184       7.3398      0.00000
    185       7.6659      0.00000
    186       7.7633      0.00000
    187       7.8534      0.00000
    188       7.9513      0.00000
    189       8.0367      0.00000
    190       8.0694      0.00000
    191       8.1404      0.00000
    192       8.2210      0.00000
    193       8.3418      0.00000
    194       8.3698      0.00000
    195       8.4285      0.00000
    196       8.4789      0.00000
    197       8.6135      0.00000
    198       8.6650      0.00000
    199       8.8269      0.00000
    200       8.9442      0.00000
    201       9.0520      0.00000
    202       9.1146      0.00000
    203       9.1679      0.00000
    204       9.2747      0.00000
    205       9.3045      0.00000
    206       9.4121      0.00000
    207       9.5104      0.00000
    208       9.5718      0.00000
    209       9.6610      0.00000
    210       9.7464      0.00000
    211       9.8144      0.00000
    212       9.8997      0.00000
    213       9.9860      0.00000
    214      10.0334      0.00000
    215      10.1086      0.00000
    216      10.1505      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.968 -15.843   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.843  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.512  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.406   0.094   0.040  11.484
 -0.127   0.162  11.625   0.022   0.094 -14.099  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.484  -0.126  -0.054 -13.908
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.560   0.000   5.130
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.562   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.873   1.701   0.000   2.575
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.260  39.663 249.866

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.77
    STRESS:  cpu time    7.54: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3833.45837 -2965.72236 -3820.69768     1.41634     0.20138    -0.92355
  Hartree  3197.20813  3660.64253  3274.00427     0.93863    -0.01154    -0.28131
  E(xc)   -1437.38967 -1434.99193 -1436.86848     0.00086     0.00017    -0.00189
  Local   -3197.08337 -4499.07084 -3306.88093    -2.32218    -0.13202     1.12655
  n-local  -948.35828  -979.40350  -965.23428    -0.01317    -0.01390     0.01672
  augment   313.69219   319.29855   317.86265     0.00001    -0.00037     0.00399
  Kinetic  5261.08832  5254.22265  5293.30588    -0.04039    -0.01282     0.07013
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89269     0.16884     0.68519    -0.01990     0.03092     0.01064
  in kB       1.87168     0.35401     1.43663    -0.04172     0.06482     0.02230
  external pressure =        1.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.912E+02 -.114E+03   -.882E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.248E-03 -.446E-03 -.173E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.112E-02 -.113E-04 0.149E-02
   0.100E+03 0.909E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.313E-03 0.340E-03 -.175E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.880E-03 0.359E-03 0.235E-02
   0.833E+02 -.987E+02 -.105E+03   -.122E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.135E-02 -.632E-03 -.196E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.278E-05 0.689E-03 0.198E-02
   0.835E+02 0.987E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.746E+01 -.117E+02   -.802E-03 -.762E-03 -.169E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.600E-03 0.678E-03 0.197E-02
   -.757E+02 -.889E+02 0.125E+03   0.112E+03 0.768E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.309E-02 0.234E-02 -.222E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.770E-03 -.900E-04 0.310E-02
   -.759E+02 0.889E+02 0.126E+03   0.112E+03 -.768E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.734E-03 0.289E-03 -.350E-02
   0.757E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.481E-03 -.765E-03 0.346E-02
   -.642E+02 -.752E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.428E-02 -.168E-02 0.185E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.101E-02 -.222E-03 0.344E-02
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.329E-03 0.316E-03 -.301E-02
   0.641E+02 -.753E+02 0.128E+03   -.471E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.117E-02 0.219E-03 0.319E-02
   -.830E+02 -.159E+03 -.531E+01   0.926E+02 0.182E+03 -.280E+02   -.966E+01 -.227E+02 0.334E+02   0.351E-02 0.172E-02 -.118E-03
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.919E-04 -.712E-03 -.513E-04
   -.821E+02 0.160E+03 -.484E+01   0.914E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.170E-02 0.107E-02 -.264E-03
   0.819E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.135E-04 -.497E-03 -.951E-04
   0.102E+02 -.161E+03 0.439E+01   -.201E+02 0.185E+03 0.295E+02   0.981E+01 -.245E+02 -.339E+02   -.915E-03 0.849E-03 0.566E-02
   -.992E+01 0.161E+03 0.412E+01   0.198E+02 -.185E+03 0.297E+02   -.984E+01 0.245E+02 -.338E+02   -.661E-03 -.112E-02 -.356E-02
   0.987E+01 0.161E+03 0.411E+01   -.197E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.338E+02   0.918E-03 0.883E-03 0.329E-02
   -.998E+01 -.161E+03 0.414E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   0.618E-03 0.244E-03 -.323E-02
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.860E+02 -.450E+02   -.439E+01 0.494E+01 0.395E+01   0.368E-03 -.575E-03 -.151E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.560E-03 0.155E-03 0.153E-02
   -.587E+02 -.811E+02 0.410E+02   0.632E+02 0.860E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.230E-03 -.129E-03 -.166E-02
   0.587E+02 0.811E+02 0.410E+02   -.631E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.679E-03 0.430E-03 0.167E-02
   0.424E+02 0.388E+02 -.922E+02   -.454E+02 -.422E+02 0.986E+02   0.300E+01 0.343E+01 -.636E+01   -.716E-03 0.163E-02 -.176E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.301E+01 -.343E+01 -.637E+01   -.844E-03 -.208E-03 0.179E-02
   0.424E+02 -.388E+02 -.920E+02   -.454E+02 0.422E+02 0.983E+02   0.301E+01 -.343E+01 -.637E+01   0.728E-04 0.203E-03 -.236E-02
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.511E-03 -.236E-03 0.177E-02
   -.260E+02 0.110E+03 -.410E+01   0.263E+02 -.118E+03 0.389E+01   -.243E+00 0.777E+01 0.168E+00   -.538E-03 -.685E-04 0.277E-02
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.454E+01   0.289E+00 -.777E+01 0.151E+00   -.226E-03 -.237E-03 -.128E-02
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.289E+00 -.777E+01 0.151E+00   0.707E-03 0.178E-03 0.122E-02
   0.271E+02 0.110E+03 -.467E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   0.239E-03 -.313E-03 -.109E-02
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.316E+01 0.372E+01 0.292E+01   0.108E-04 -.199E-03 -.544E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.209E-03 0.558E-04 0.495E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.447E-04 -.127E-03 -.547E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.213E-03 0.817E-04 0.518E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.233E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.262E-03 0.634E-03 -.791E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.147E-03 -.848E-04 0.315E-03
   0.201E+02 -.208E+02 -.457E+02   -.223E+02 0.233E+02 0.504E+02   0.222E+01 -.247E+01 -.467E+01   -.492E-04 0.108E-03 -.524E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.160E-03 -.144E-03 0.373E-03
   -.703E+01 0.547E+02 -.737E+00   0.733E+01 -.604E+02 0.635E+00   -.315E+00 0.569E+01 0.942E-01   -.270E-04 -.369E-03 0.574E-03
   0.710E+01 -.548E+02 -.746E+00   -.741E+01 0.604E+02 0.649E+00   0.312E+00 -.569E+01 0.946E-01   -.107E-03 0.460E-04 -.420E-03
   -.710E+01 -.548E+02 -.745E+00   0.741E+01 0.604E+02 0.647E+00   -.312E+00 -.569E+01 0.946E-01   0.146E-03 -.200E-04 0.308E-03
   0.709E+01 0.548E+02 -.742E+00   -.740E+01 -.604E+02 0.645E+00   0.312E+00 0.569E+01 0.945E-01   0.116E-03 0.360E-04 -.364E-03
   -.118E+02 -.278E+02 0.234E+02   0.123E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.242E-03 -.100E-04 0.134E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.699E-05 -.107E-03 -.101E-03
   -.116E+02 0.278E+02 0.234E+02   0.121E+02 -.337E+02 -.260E+02   -.510E+00 0.593E+01 0.257E+01   -.419E-03 0.217E-03 0.196E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.255E-04 -.153E-03 -.124E-03
   0.358E+01 0.243E+02 0.305E+02   -.286E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   0.183E-03 -.678E-04 0.313E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.507E-05 0.927E-04 -.853E-04
   0.362E+01 -.243E+02 0.305E+02   -.290E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.221E-03 -.665E-04 0.116E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.256E-04 0.451E-04 -.522E-04
   -.389E+02 0.796E+00 -.191E+02   0.437E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.240E-03 -.336E-04 0.447E-03
   0.389E+02 -.800E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.287E-04 -.742E-04 -.529E-03
   -.389E+02 -.811E+00 -.191E+02   0.436E+02 0.180E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.199E-03 0.889E-04 0.499E-03
   0.389E+02 0.802E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.115E-03 -.944E-04 -.308E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.303E-04 -.306E-04 0.595E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.119E-03 -.143E-03 -.450E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.235E-05 -.683E-04 0.492E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.167E-03 -.106E-03 -.539E-03
   0.157E+02 0.323E+02 -.306E+02   -.152E+02 -.375E+02 0.352E+02   -.434E+00 0.528E+01 -.467E+01   0.127E-04 -.133E-03 0.555E-03
   -.157E+02 -.323E+02 -.305E+02   0.153E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.271E-03 0.121E-03 -.542E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.119E-04 0.872E-05 0.519E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.163E-03 0.271E-03 -.638E-03
   -.512E+02 0.346E+00 0.463E+02   0.562E+02 0.114E+00 -.493E+02   -.494E+01 -.466E+00 0.294E+01   0.961E-03 -.277E-03 0.121E-02
   0.511E+02 -.345E+00 0.464E+02   -.560E+02 -.115E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.212E-03 -.181E-03 -.138E-02
   -.509E+02 -.359E+00 0.463E+02   0.559E+02 -.109E+00 -.493E+02   -.495E+01 0.476E+00 0.294E+01   -.105E-02 0.110E-03 0.137E-02
   0.511E+02 0.349E+00 0.463E+02   -.561E+02 0.111E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.212E-03 0.117E-04 -.178E-02
   0.140E+03 0.202E+02 0.397E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.612E-03 -.455E-03 0.216E-02
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.871E-03 0.575E-04 -.180E-02
   0.140E+03 -.200E+02 0.408E+01   -.168E+03 0.250E+02 -.197E+02   0.275E+02 -.497E+01 0.156E+02   -.135E-03 -.447E-04 0.183E-02
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.407E-03 0.255E-03 -.217E-02
   -.302E+02 0.541E+01 -.134E+01   0.296E+02 -.555E+01 0.122E+01   0.618E+00 0.146E+00 0.121E+00   -.178E-02 0.122E-03 -.626E-02
   0.310E+02 -.557E+01 -.104E+01   -.304E+02 0.571E+01 0.931E+00   -.635E+00 -.139E+00 0.103E+00   -.209E-03 0.679E-03 0.537E-02
   -.311E+02 -.556E+01 -.109E+01   0.305E+02 0.570E+01 0.979E+00   0.647E+00 -.142E+00 0.117E+00   0.363E-02 0.214E-03 -.549E-02
   0.310E+02 0.554E+01 -.114E+01   -.303E+02 -.569E+01 0.101E+01   -.642E+00 0.145E+00 0.114E+00   0.928E-03 0.798E-04 0.738E-02
 -----------------------------------------------------------------------------------------------
   0.301E+00 -.136E+00 -.868E+02   -.153E-12 -.195E-12 0.168E-12   -.314E+00 0.130E+00 0.866E+02   0.102E-01 0.423E-02 0.971E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.005322      0.004944      0.003828
      5.85174      4.41008      7.77832         0.007429     -0.001497      0.002239
      7.23227      0.58482      2.05292        -0.007960     -0.000230      0.002840
      1.49040      7.06570      7.77832         0.008610      0.000463      0.002155
      1.17849      1.78907      2.03720        -0.000455      0.007396      0.001987
      7.54419      5.86146      7.76259         0.001183     -0.006645      0.002540
      5.53982      2.03619      2.03720        -0.002058     -0.007540      0.002769
      3.18285      5.61433      7.76259         0.002957      0.006091      0.001512
      3.88750      5.58035      0.47905         0.000198     -0.000818      0.000427
      4.83517      2.07017      6.20445         0.000678     -0.000312     -0.001761
      8.24884      5.89543      0.47905         0.001351     -0.000907     -0.002203
      0.47384      1.75509      6.20445         0.002244      0.001410     -0.001727
      2.19921      7.04183      0.44383         0.003529     -0.001018     -0.000010
      6.52346      0.60869      6.16923        -0.003520      0.000855     -0.000478
      6.56055      4.43396      0.44383         0.004173      0.000358     -0.002331
      2.16213      3.21657      6.16923        -0.002590      0.000042     -0.001594
      4.96694      4.93485      3.06032        -0.048127     -0.042059      0.061454
      3.76324      2.71567      8.78572        -0.001897      0.004563     -0.006692
      0.59810      6.54093      3.06032         0.002611      0.004552     -0.005946
      8.12457      1.10959      8.78572        -0.001929     -0.004383     -0.006192
      4.40000      4.87738      5.22096        -0.006119     -0.005398     -0.021371
      4.32268      2.77314     10.94636        -0.000151      0.006389      0.002660
      0.03866      6.59841      5.22096         0.000212      0.006493      0.002857
      8.68401      1.05212     10.94636         0.000294     -0.006175      0.001778
      2.37244      2.12406      1.73943         0.013680     -0.018294     -0.014264
      6.35023      5.52646      7.46483        -0.013326      0.017263     -0.013796
      6.73378      1.70120      1.73943         0.014266      0.016756     -0.013803
      1.98889      5.94933      7.46483        -0.015253     -0.015874     -0.014083
      2.81168      6.04831      0.95156        -0.006545     -0.005620      0.013163
      5.91099      1.60222      6.67695         0.006616      0.006891      0.013334
      7.17302      5.42748      0.95156        -0.007246      0.008245      0.014761
      1.54966      2.22304      6.67695         0.005030     -0.007943      0.013429
      4.70718      4.30298      4.13649         0.052672      0.047430     -0.040778
      4.01549      3.34754      9.86189         0.000873     -0.014479      0.005505
      0.34584      7.17281      4.13649        -0.001095     -0.014586      0.005548
      8.37683      0.47772      9.86189         0.000812      0.014439      0.005332
      2.98832      1.39735      1.17067        -0.000878      0.002470      0.001053
      5.73435      6.25318      6.89606         0.001075     -0.002005      0.001103
      7.34966      2.42791      1.17067        -0.001144     -0.002049      0.001084
      1.37301      5.22261      6.89606         0.000986      0.002183      0.001052
      2.37727      5.57205      1.85315        -0.000291      0.000982     -0.000100
      6.34540      2.07847      7.57855        -0.000299     -0.001138     -0.000512
      6.73861      5.90374      1.85315         0.000846     -0.002044     -0.001517
      1.98406      1.74679      7.57855        -0.000255      0.001200     -0.000536
      4.76269      3.19589      4.11436        -0.012248      0.001795     -0.005224
      3.95998      4.45464      9.83976         0.000241     -0.000883     -0.001271
      0.40136      0.62937      4.11436        -0.000245     -0.000940     -0.001197
      8.32132      7.02115      9.83976         0.000215      0.000998     -0.001152
      0.71609      4.85159      3.46300        -0.001024      0.002387      0.001354
      8.00658      2.79893      9.18840         0.000839     -0.002359      0.001445
      5.07743      6.62420      3.46300         0.005619     -0.006288      0.000391
      3.64524      1.02633      9.18840         0.000746      0.002297      0.001470
      0.74117      3.15247      3.13074        -0.003068      0.007912      0.008106
      7.98150      4.49805      8.85614         0.002995     -0.007699      0.008076
      5.10251      0.67279      3.13074        -0.002854     -0.007385      0.008054
      3.62016      6.97773      8.85614         0.002870      0.007782      0.008023
      1.38574      3.72703      4.60455        -0.002654      0.002664     -0.007053
      7.33694      3.92350     10.32994         0.002543     -0.002479     -0.006439
      5.74708      0.09823      4.60455        -0.002751     -0.003230     -0.007332
      2.97560      7.55229     10.32994         0.002932      0.002866     -0.007366
      7.95018      4.68042      4.99747         0.003343     -0.003892     -0.002019
      0.77249      2.97011     10.72287        -0.003718      0.003878     -0.001627
      3.58884      6.79537      4.99747         0.003500      0.005298     -0.001149
      5.13383      0.85515     10.72287        -0.003531     -0.003885     -0.001562
      8.13240      3.03149      5.17369        -0.000219      0.007122     -0.003820
      0.59027      4.61903     10.89909         0.000392     -0.006619     -0.003724
      3.77106      0.79377      5.17369        -0.001171     -0.006932     -0.003642
      4.95161      6.85675     10.89909         0.000960      0.007007     -0.003985
      0.63090      3.88174      3.88237         0.009608     -0.005506     -0.001135
      8.09177      3.76879      9.60776        -0.009089      0.005321     -0.001595
      4.99224      7.59405      3.88237         0.006960      0.007768     -0.001566
      3.73043      0.05648      9.60776        -0.009359     -0.005335     -0.001014
      8.04581      3.79255      4.47702        -0.010172     -0.004955      0.003757
      0.67686      3.85797     10.20242         0.010775      0.004091      0.003413
      3.68447      0.03271      4.47702        -0.010598      0.004271      0.004269
      5.03820      7.61781     10.20242         0.010709     -0.004276      0.003095
      4.72373      3.82033      1.26521         0.004848      0.001860     -0.000221
      3.99894      3.83020      6.99060        -0.002203     -0.002272      0.001378
      0.36239      0.00493      1.26521        -0.000602     -0.001548     -0.001930
      8.36028      7.64559      6.99060        -0.000453      0.000767     -0.001526
 -----------------------------------------------------------------------------------
    total drift:                               -0.002732     -0.001959     -0.159204


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62174978 eV

  energy  without entropy=     -482.63902349  energy(sigma->0) =     -482.62750768

 d Force = 0.2738257E-03[-0.361E-03, 0.909E-03]  d Energy = 0.2587152E-03 0.151E-04
 d Force =-0.4140773E+00[-0.408E+00,-0.421E+00]  d Ewald  =-0.4140841E+00 0.681E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  19/ 66
  Displacement:        1/  2
  Total:              37/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.01: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.89: real time    0.90
     LOOP+:  cpu time   40.71: real time   42.34


----------------------------------------- Iteration   39(   1)  ---------------------------------------


    POTLOK:  cpu time    0.02: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.78: real time    4.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.87: real time    4.87

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.5802757E-04  (-0.8961639E-01)
 number of electron     312.0020558 magnetization 
 augmentation part       51.5879627 magnetization 

 Broyden mixing:
  rms(total) = 0.13569E-01    rms(broyden)= 0.13503E-01
  rms(prec ) = 0.15719E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.42666010
  -Hartree energ DENC   =    -10132.98560401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33687120
  PAW double counting   =     28140.09103955   -28901.22852121
  entropy T*S    EENTRO =         0.01724043
  eigenvalues    EBANDS =     -2544.81525613
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62169179 eV

  energy without entropy =     -482.63893222  energy(sigma->0) =     -482.62743860


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   39(   2)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.50: real time    5.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.58: real time    5.60

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) :-0.1384395E-03  (-0.4991065E-03)
 number of electron     312.0020558 magnetization 
 augmentation part       51.5875321 magnetization 

 Broyden mixing:
  rms(total) = 0.77279E-02    rms(broyden)= 0.77219E-02
  rms(prec ) = 0.89336E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7784
  1.7784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.42666010
  -Hartree energ DENC   =    -10133.10500008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34234594
  PAW double counting   =     28141.76515991   -28902.90625874
  entropy T*S    EENTRO =         0.01723667
  eigenvalues    EBANDS =     -2544.69785230
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62183023 eV

  energy without entropy =     -482.63906690  energy(sigma->0) =     -482.62757579


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   39(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.72: real time    5.72
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.80: real time    5.81

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) : 0.1138247E-03  (-0.3809677E-04)
 number of electron     312.0020558 magnetization 
 augmentation part       51.5872775 magnetization 

 Broyden mixing:
  rms(total) = 0.16237E-02    rms(broyden)= 0.16209E-02
  rms(prec ) = 0.18305E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4984
  1.0094  1.9874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.42666010
  -Hartree energ DENC   =    -10133.18993813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34494049
  PAW double counting   =     28143.11481978   -28904.26181333
  entropy T*S    EENTRO =         0.01721735
  eigenvalues    EBANDS =     -2544.60948095
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62171640 eV

  energy without entropy =     -482.63893376  energy(sigma->0) =     -482.62745552


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   39(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.28: real time    5.29
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.36: real time    5.37

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.6951594E-05  (-0.7868199E-05)
 number of electron     312.0020558 magnetization 
 augmentation part       51.5873570 magnetization 

 Broyden mixing:
  rms(total) = 0.11357E-02    rms(broyden)= 0.11353E-02
  rms(prec ) = 0.12841E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5828
  1.3492  1.3492  2.0501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.42666010
  -Hartree energ DENC   =    -10133.18202019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34412456
  PAW double counting   =     28143.29624024   -28904.44137204
  entropy T*S    EENTRO =         0.01721091
  eigenvalues    EBANDS =     -2544.61844521
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62172336 eV

  energy without entropy =     -482.63893427  energy(sigma->0) =     -482.62746033


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   39(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.64: real time    5.64
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.68: real time    5.69

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) : 0.4081953E-06  (-0.6920960E-06)
 number of electron     312.0020558 magnetization 
 augmentation part       51.5873570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.42666010
  -Hartree energ DENC   =    -10133.18485314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34411203
  PAW double counting   =     28143.51908252   -28904.66299039
  entropy T*S    EENTRO =         0.01720922
  eigenvalues    EBANDS =     -2544.61682157
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62172295 eV

  energy without entropy =     -482.63893217  energy(sigma->0) =     -482.62745935


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8673
   2-  1s   -505.8684
   3-  1s   -505.8696
   4-  1s   -505.8689
   5-  1s   -506.0260
   6-  1s   -506.0265
   7-  1s   -506.0276
   8-  1s   -506.0265
   9-  1s   -506.0305
  10-  1s   -506.0315
  11-  1s   -506.0331
  12-  1s   -506.0321
  13-  1s   -506.1460
  14-  1s   -506.1466
  15-  1s   -506.1485
  16-  1s   -506.1469
  17-  1s   -505.9745
  18-  1s   -505.9735
  19-  1s   -505.9741
  20-  1s   -505.9739
  21-  1s   -505.9111
  22-  1s   -505.9159
  23-  1s   -505.9164
  24-  1s   -505.9162
  25-  1s   -267.2558
  26-  1s   -267.2566
  27-  1s   -267.2581
  28-  1s   -267.2569
  29-  1s   -267.3727
  30-  1s   -267.3737
  31-  1s   -267.3769
  32-  1s   -267.3740
  33-  1s   -267.2697
  34-  1s   -267.2749
  35-  1s   -267.2754
  36-  1s   -267.2752
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3149
  70-  1s   -378.3146
  71-  1s   -378.3160
  72-  1s   -378.3141
  73-  1s   -376.6154
  74-  1s   -376.6141
  75-  1s   -376.6138
  76-  1s   -376.6138
  77-  1s  -9518.5422  2s  -1151.9864  2p   -997.6366  3s   -123.5711  3p    -77.7685
     
  78-  1s  -9518.5422  2s  -1151.9863  2p   -997.6365  3s   -123.5705  3p    -77.7679
     
  79-  1s  -9518.5431  2s  -1151.9871  2p   -997.6374  3s   -123.5716  3p    -77.7690
     
  80-  1s  -9518.5435  2s  -1151.9875  2p   -997.6378  3s   -123.5718  3p    -77.7692
     

 E-fermi :  -0.6831     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0700      2.00000
      2     -22.0261      2.00000
      3     -21.9418      2.00000
      4     -21.9400      2.00000
      5     -21.8691      2.00000
      6     -21.8676      2.00000
      7     -21.8384      2.00000
      8     -21.8253      2.00000
      9     -21.8101      2.00000
     10     -21.7898      2.00000
     11     -21.7840      2.00000
     12     -21.7687      2.00000
     13     -20.0419      2.00000
     14     -20.0347      2.00000
     15     -20.0321      2.00000
     16     -20.0312      2.00000
     17     -19.8459      2.00000
     18     -19.7951      2.00000
     19     -19.6586      2.00000
     20     -19.6542      2.00000
     21     -19.5994      2.00000
     22     -19.5810      2.00000
     23     -19.5572      2.00000
     24     -19.5435      2.00000
     25     -19.5190      2.00000
     26     -19.4689      2.00000
     27     -19.4670      2.00000
     28     -19.4647      2.00000
     29     -14.4698      2.00000
     30     -14.4685      2.00000
     31     -14.4621      2.00000
     32     -14.4610      2.00000
     33      -9.9370      2.00000
     34      -9.8828      2.00000
     35      -9.8641      2.00000
     36      -9.8055      2.00000
     37      -9.7414      2.00000
     38      -9.6705      2.00000
     39      -9.5968      2.00000
     40      -9.5912      2.00000
     41      -9.2701      2.00000
     42      -9.1522      2.00000
     43      -9.1302      2.00000
     44      -9.0393      2.00000
     45      -8.5981      2.00000
     46      -8.5967      2.00000
     47      -8.5919      2.00000
     48      -8.5707      2.00000
     49      -8.5229      2.00000
     50      -8.5220      2.00000
     51      -8.2622      2.00000
     52      -8.2454      2.00000
     53      -8.2321      2.00000
     54      -8.2250      2.00000
     55      -7.8162      2.00000
     56      -7.6448      2.00000
     57      -7.6278      2.00000
     58      -7.6091      2.00000
     59      -7.5394      2.00000
     60      -7.4425      2.00000
     61      -7.4294      2.00000
     62      -7.4196      2.00000
     63      -7.3529      2.00000
     64      -7.3367      2.00000
     65      -7.1529      2.00000
     66      -7.1368      2.00000
     67      -7.1296      2.00000
     68      -7.0487      2.00000
     69      -6.8060      2.00000
     70      -6.7699      2.00000
     71      -6.7394      2.00000
     72      -6.7295      2.00000
     73      -6.6530      2.00000
     74      -6.5501      2.00000
     75      -6.4867      2.00000
     76      -6.3981      2.00000
     77      -6.2658      2.00000
     78      -6.2069      2.00000
     79      -6.1104      2.00000
     80      -6.0829      2.00000
     81      -6.0536      2.00000
     82      -5.9078      2.00000
     83      -5.7579      2.00000
     84      -5.7156      2.00000
     85      -5.6813      2.00000
     86      -5.5981      2.00000
     87      -5.5754      2.00000
     88      -5.5555      2.00000
     89      -5.4955      2.00000
     90      -5.4482      2.00000
     91      -5.4179      2.00000
     92      -5.4025      2.00000
     93      -5.3020      2.00000
     94      -5.2338      2.00000
     95      -5.1439      2.00000
     96      -5.0660      2.00000
     97      -4.9865      2.00000
     98      -4.9591      2.00000
     99      -4.8243      2.00000
    100      -4.7696      2.00000
    101      -4.7546      2.00000
    102      -4.6328      2.00000
    103      -4.5852      2.00000
    104      -4.5690      2.00000
    105      -4.5180      2.00000
    106      -4.4818      2.00000
    107      -4.4390      2.00000
    108      -4.4189      2.00000
    109      -4.2604      2.00000
    110      -4.2429      2.00000
    111      -4.2034      2.00000
    112      -4.1351      2.00000
    113      -4.0989      2.00000
    114      -3.8954      2.00000
    115      -3.7722      2.00000
    116      -3.7670      2.00000
    117      -3.7465      2.00000
    118      -3.3494      2.00000
    119      -2.9817      2.00000
    120      -2.8440      2.00000
    121      -2.8103      2.00000
    122      -2.7215      2.00000
    123      -2.6721      2.00000
    124      -2.6622      2.00000
    125      -2.5901      2.00000
    126      -2.5050      2.00000
    127      -2.4767      2.00000
    128      -2.4441      2.00000
    129      -2.3608      2.00000
    130      -2.3129      2.00000
    131      -2.2929      2.00000
    132      -2.2891      2.00000
    133      -2.2022      2.00000
    134      -2.1681      2.00000
    135      -2.1077      2.00000
    136      -2.0873      2.00000
    137      -2.0759      2.00000
    138      -2.0555      2.00000
    139      -1.8708      2.00000
    140      -1.8648      2.00000
    141      -1.8269      2.00000
    142      -1.6536      2.00000
    143      -1.6414      2.00000
    144      -1.6308      2.00000
    145      -1.3523      2.00000
    146      -1.3063      2.00000
    147      -1.3058      2.00000
    148      -1.2423      2.00000
    149      -1.2414      2.00000
    150      -1.2144      2.00000
    151      -1.1645      2.00000
    152      -1.0577      2.00000
    153      -1.0277      2.00001
    154      -0.8149      2.06854
    155      -0.7467      1.87167
    156      -0.6971      1.23453
    157       3.5921      0.00000
    158       3.6319      0.00000
    159       3.6930      0.00000
    160       3.7633      0.00000
    161       3.7832      0.00000
    162       3.8902      0.00000
    163       4.0245      0.00000
    164       4.0733      0.00000
    165       4.1142      0.00000
    166       4.1269      0.00000
    167       4.2121      0.00000
    168       4.3920      0.00000
    169       4.6198      0.00000
    170       5.1046      0.00000
    171       5.7011      0.00000
    172       5.8609      0.00000
    173       6.0734      0.00000
    174       6.1391      0.00000
    175       6.3190      0.00000
    176       6.3985      0.00000
    177       6.5796      0.00000
    178       6.5972      0.00000
    179       6.7144      0.00000
    180       6.7665      0.00000
    181       6.8685      0.00000
    182       7.1125      0.00000
    183       7.1320      0.00000
    184       7.4115      0.00000
    185       7.4696      0.00000
    186       7.6086      0.00000
    187       7.7294      0.00000
    188       7.7435      0.00000
    189       7.8673      0.00000
    190       7.9228      0.00000
    191       8.0126      0.00000
    192       8.2315      0.00000
    193       8.2324      0.00000
    194       8.2647      0.00000
    195       8.3173      0.00000
    196       8.4374      0.00000
    197       8.5589      0.00000
    198       8.7077      0.00000
    199       8.7353      0.00000
    200       8.7640      0.00000
    201       8.9235      0.00000
    202       9.0859      0.00000
    203       9.2595      0.00000
    204       9.2756      0.00000
    205       9.2799      0.00000
    206       9.3790      0.00000
    207       9.4431      0.00000
    208       9.5956      0.00000
    209       9.7445      0.00000
    210       9.7477      0.00000
    211       9.7598      0.00000
    212       9.9043      0.00000
    213       9.9967      0.00000
    214      10.1727      0.00000
    215      10.1793      0.00000
    216      10.1923      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0438      2.00000
      2     -22.0050      2.00000
      3     -21.9833      2.00000
      4     -21.9605      2.00000
      5     -21.8572      2.00000
      6     -21.8540      2.00000
      7     -21.8379      2.00000
      8     -21.8311      2.00000
      9     -21.8086      2.00000
     10     -21.8000      2.00000
     11     -21.7821      2.00000
     12     -21.7728      2.00000
     13     -20.0391      2.00000
     14     -20.0344      2.00000
     15     -20.0337      2.00000
     16     -20.0320      2.00000
     17     -19.8040      2.00000
     18     -19.7603      2.00000
     19     -19.7132      2.00000
     20     -19.6909      2.00000
     21     -19.5785      2.00000
     22     -19.5609      2.00000
     23     -19.5508      2.00000
     24     -19.5427      2.00000
     25     -19.5157      2.00000
     26     -19.4887      2.00000
     27     -19.4732      2.00000
     28     -19.4722      2.00000
     29     -14.4678      2.00000
     30     -14.4664      2.00000
     31     -14.4639      2.00000
     32     -14.4627      2.00000
     33      -9.9207      2.00000
     34      -9.8911      2.00000
     35      -9.8385      2.00000
     36      -9.8101      2.00000
     37      -9.7190      2.00000
     38      -9.6562      2.00000
     39      -9.6426      2.00000
     40      -9.6174      2.00000
     41      -9.2392      2.00000
     42      -9.1815      2.00000
     43      -9.0573      2.00000
     44      -9.0248      2.00000
     45      -8.6122      2.00000
     46      -8.6029      2.00000
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     48      -8.5781      2.00000
     49      -8.4777      2.00000
     50      -8.4173      2.00000
     51      -8.3005      2.00000
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     53      -8.2435      2.00000
     54      -8.1909      2.00000
     55      -8.1114      2.00000
     56      -7.9646      2.00000
     57      -7.5912      2.00000
     58      -7.5274      2.00000
     59      -7.4529      2.00000
     60      -7.4188      2.00000
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     63      -7.3871      2.00000
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     65      -7.1431      2.00000
     66      -7.1298      2.00000
     67      -7.0800      2.00000
     68      -7.0575      2.00000
     69      -6.7841      2.00000
     70      -6.7304      2.00000
     71      -6.6842      2.00000
     72      -6.6361      2.00000
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     75      -6.4227      2.00000
     76      -6.3955      2.00000
     77      -6.3064      2.00000
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     93      -5.1951      2.00000
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     95      -5.1491      2.00000
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    116      -3.9780      2.00000
    117      -3.6302      2.00000
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    120      -3.1062      2.00000
    121      -2.6442      2.00000
    122      -2.6421      2.00000
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    125      -2.4779      2.00000
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    127      -2.3998      2.00000
    128      -2.3957      2.00000
    129      -2.3096      2.00000
    130      -2.2702      2.00000
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    133      -2.1938      2.00000
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    135      -2.1443      2.00000
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    139      -1.9759      2.00000
    140      -1.8603      2.00000
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    143      -1.6658      2.00000
    144      -1.6594      2.00000
    145      -1.3643      2.00000
    146      -1.2941      2.00000
    147      -1.2857      2.00000
    148      -1.2706      2.00000
    149      -1.1881      2.00000
    150      -1.1801      2.00000
    151      -1.0921      2.00000
    152      -1.0393      2.00001
    153      -0.9925      2.00011
    154      -0.9054      2.00727
    155      -0.8499      2.03989
    156      -0.8218      2.06444
    157       3.6027      0.00000
    158       3.6746      0.00000
    159       3.7489      0.00000
    160       3.8155      0.00000
    161       3.8485      0.00000
    162       3.8723      0.00000
    163       3.9510      0.00000
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    165       4.0928      0.00000
    166       4.1534      0.00000
    167       4.2204      0.00000
    168       4.3340      0.00000
    169       4.8237      0.00000
    170       5.2867      0.00000
    171       5.2950      0.00000
    172       5.6497      0.00000
    173       6.0298      0.00000
    174       6.0914      0.00000
    175       6.2618      0.00000
    176       6.3021      0.00000
    177       6.5864      0.00000
    178       6.6043      0.00000
    179       6.7461      0.00000
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    194       8.4212      0.00000
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    203       9.1606      0.00000
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    206       9.2965      0.00000
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    212      10.0204      0.00000
    213      10.0677      0.00000
    214      10.0986      0.00000
    215      10.1431      0.00000
    216      10.1594      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0394      2.00000
      2     -22.0119      2.00000
      3     -21.9328      2.00000
      4     -21.9313      2.00000
      5     -21.9019      2.00000
      6     -21.8935      2.00000
      7     -21.8300      2.00000
      8     -21.8278      2.00000
      9     -21.8094      2.00000
     10     -21.7989      2.00000
     11     -21.7888      2.00000
     12     -21.7748      2.00000
     13     -20.0368      2.00000
     14     -20.0331      2.00000
     15     -20.0324      2.00000
     16     -20.0318      2.00000
     17     -19.8133      2.00000
     18     -19.7782      2.00000
     19     -19.6559      2.00000
     20     -19.6463      2.00000
     21     -19.6376      2.00000
     22     -19.6326      2.00000
     23     -19.5359      2.00000
     24     -19.5311      2.00000
     25     -19.4997      2.00000
     26     -19.4779      2.00000
     27     -19.4728      2.00000
     28     -19.4712      2.00000
     29     -14.4676      2.00000
     30     -14.4666      2.00000
     31     -14.4636      2.00000
     32     -14.4628      2.00000
     33      -9.8450      2.00000
     34      -9.7942      2.00000
     35      -9.7739      2.00000
     36      -9.7057      2.00000
     37      -9.6742      2.00000
     38      -9.6378      2.00000
     39      -9.5735      2.00000
     40      -9.5264      2.00000
     41      -9.4221      2.00000
     42      -9.2925      2.00000
     43      -9.2449      2.00000
     44      -9.2040      2.00000
     45      -8.7074      2.00000
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     47      -8.5781      2.00000
     48      -8.5747      2.00000
     49      -8.4450      2.00000
     50      -8.4291      2.00000
     51      -8.2642      2.00000
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     60      -7.4620      2.00000
     61      -7.4235      2.00000
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     63      -7.3600      2.00000
     64      -7.3429      2.00000
     65      -7.1022      2.00000
     66      -7.0997      2.00000
     67      -7.0729      2.00000
     68      -7.0377      2.00000
     69      -6.7316      2.00000
     70      -6.6754      2.00000
     71      -6.6710      2.00000
     72      -6.6221      2.00000
     73      -6.5952      2.00000
     74      -6.5840      2.00000
     75      -6.4896      2.00000
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     77      -6.3050      2.00000
     78      -6.3007      2.00000
     79      -6.2250      2.00000
     80      -6.2186      2.00000
     81      -6.0021      2.00000
     82      -5.9204      2.00000
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     84      -5.7510      2.00000
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     86      -5.5925      2.00000
     87      -5.5800      2.00000
     88      -5.5471      2.00000
     89      -5.5108      2.00000
     90      -5.4607      2.00000
     91      -5.4115      2.00000
     92      -5.3731      2.00000
     93      -5.2123      2.00000
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     95      -5.1004      2.00000
     96      -5.0975      2.00000
     97      -4.8518      2.00000
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    153      -1.0065      2.00005
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    157       3.5481      0.00000
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    190       8.0571      0.00000
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    213       9.9908      0.00000
    214      10.0894      0.00000
    215      10.1246      0.00000
    216      10.2176      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0174      2.00000
      2     -21.9941      2.00000
      3     -21.9663      2.00000
      4     -21.9527      2.00000
      5     -21.8791      2.00000
      6     -21.8762      2.00000
      7     -21.8432      2.00000
      8     -21.8377      2.00000
      9     -21.8139      2.00000
     10     -21.8022      2.00000
     11     -21.7853      2.00000
     12     -21.7774      2.00000
     13     -20.0356      2.00000
     14     -20.0335      2.00000
     15     -20.0324      2.00000
     16     -20.0318      2.00000
     17     -19.7783      2.00000
     18     -19.7496      2.00000
     19     -19.7000      2.00000
     20     -19.6830      2.00000
     21     -19.6024      2.00000
     22     -19.6018      2.00000
     23     -19.5475      2.00000
     24     -19.5461      2.00000
     25     -19.5071      2.00000
     26     -19.5003      2.00000
     27     -19.4687      2.00000
     28     -19.4644      2.00000
     29     -14.4665      2.00000
     30     -14.4655      2.00000
     31     -14.4644      2.00000
     32     -14.4635      2.00000
     33      -9.8352      2.00000
     34      -9.8052      2.00000
     35      -9.7557      2.00000
     36      -9.7150      2.00000
     37      -9.6379      2.00000
     38      -9.6262      2.00000
     39      -9.5851      2.00000
     40      -9.5591      2.00000
     41      -9.3847      2.00000
     42      -9.2990      2.00000
     43      -9.2661      2.00000
     44      -9.2202      2.00000
     45      -8.7178      2.00000
     46      -8.7065      2.00000
     47      -8.5844      2.00000
     48      -8.5764      2.00000
     49      -8.4115      2.00000
     50      -8.3598      2.00000
     51      -8.3029      2.00000
     52      -8.2772      2.00000
     53      -8.2109      2.00000
     54      -8.1349      2.00000
     55      -8.1137      2.00000
     56      -7.9869      2.00000
     57      -7.5385      2.00000
     58      -7.5189      2.00000
     59      -7.4928      2.00000
     60      -7.4697      2.00000
     61      -7.3994      2.00000
     62      -7.3759      2.00000
     63      -7.3645      2.00000
     64      -7.3450      2.00000
     65      -7.0982      2.00000
     66      -7.0911      2.00000
     67      -7.0758      2.00000
     68      -7.0474      2.00000
     69      -6.7525      2.00000
     70      -6.6889      2.00000
     71      -6.6774      2.00000
     72      -6.6452      2.00000
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     76      -6.4301      2.00000
     77      -6.3225      2.00000
     78      -6.3090      2.00000
     79      -6.2452      2.00000
     80      -6.2020      2.00000
     81      -5.9887      2.00000
     82      -5.9264      2.00000
     83      -5.8106      2.00000
     84      -5.7786      2.00000
     85      -5.6412      2.00000
     86      -5.6087      2.00000
     87      -5.5735      2.00000
     88      -5.5393      2.00000
     89      -5.5038      2.00000
     90      -5.4847      2.00000
     91      -5.4170      2.00000
     92      -5.3655      2.00000
     93      -5.2239      2.00000
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     95      -5.1193      2.00000
     96      -5.1051      2.00000
     97      -4.8878      2.00000
     98      -4.8298      2.00000
     99      -4.7760      2.00000
    100      -4.7381      2.00000
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    157       3.5962      0.00000
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    193       8.3412      0.00000
    194       8.3690      0.00000
    195       8.4282      0.00000
    196       8.4786      0.00000
    197       8.6131      0.00000
    198       8.6647      0.00000
    199       8.8275      0.00000
    200       8.9433      0.00000
    201       9.0517      0.00000
    202       9.1139      0.00000
    203       9.1670      0.00000
    204       9.2749      0.00000
    205       9.3037      0.00000
    206       9.4119      0.00000
    207       9.5106      0.00000
    208       9.5717      0.00000
    209       9.6613      0.00000
    210       9.7463      0.00000
    211       9.8142      0.00000
    212       9.9000      0.00000
    213       9.9867      0.00000
    214      10.0338      0.00000
    215      10.1080      0.00000
    216      10.1510      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0438      2.00000
      2     -22.0049      2.00000
      3     -21.9832      2.00000
      4     -21.9606      2.00000
      5     -21.8570      2.00000
      6     -21.8543      2.00000
      7     -21.8382      2.00000
      8     -21.8307      2.00000
      9     -21.8087      2.00000
     10     -21.8000      2.00000
     11     -21.7821      2.00000
     12     -21.7728      2.00000
     13     -20.0390      2.00000
     14     -20.0345      2.00000
     15     -20.0338      2.00000
     16     -20.0319      2.00000
     17     -19.8040      2.00000
     18     -19.7603      2.00000
     19     -19.7131      2.00000
     20     -19.6909      2.00000
     21     -19.5785      2.00000
     22     -19.5609      2.00000
     23     -19.5508      2.00000
     24     -19.5427      2.00000
     25     -19.5158      2.00000
     26     -19.4886      2.00000
     27     -19.4732      2.00000
     28     -19.4722      2.00000
     29     -14.4678      2.00000
     30     -14.4664      2.00000
     31     -14.4639      2.00000
     32     -14.4627      2.00000
     33      -9.9209      2.00000
     34      -9.8908      2.00000
     35      -9.8388      2.00000
     36      -9.8098      2.00000
     37      -9.7192      2.00000
     38      -9.6560      2.00000
     39      -9.6425      2.00000
     40      -9.6176      2.00000
     41      -9.2392      2.00000
     42      -9.1814      2.00000
     43      -9.0575      2.00000
     44      -9.0247      2.00000
     45      -8.6120      2.00000
     46      -8.6030      2.00000
     47      -8.5883      2.00000
     48      -8.5780      2.00000
     49      -8.4777      2.00000
     50      -8.4172      2.00000
     51      -8.3004      2.00000
     52      -8.2594      2.00000
     53      -8.2437      2.00000
     54      -8.1907      2.00000
     55      -8.1112      2.00000
     56      -7.9650      2.00000
     57      -7.5913      2.00000
     58      -7.5273      2.00000
     59      -7.4524      2.00000
     60      -7.4190      2.00000
     61      -7.4180      2.00000
     62      -7.3919      2.00000
     63      -7.3869      2.00000
     64      -7.3553      2.00000
     65      -7.1429      2.00000
     66      -7.1300      2.00000
     67      -7.0802      2.00000
     68      -7.0574      2.00000
     69      -6.7841      2.00000
     70      -6.7303      2.00000
     71      -6.6842      2.00000
     72      -6.6362      2.00000
     73      -6.5895      2.00000
     74      -6.5636      2.00000
     75      -6.4228      2.00000
     76      -6.3958      2.00000
     77      -6.3059      2.00000
     78      -6.2469      2.00000
     79      -6.2128      2.00000
     80      -6.1388      2.00000
     81      -5.9828      2.00000
     82      -5.8487      2.00000
     83      -5.8427      2.00000
     84      -5.7269      2.00000
     85      -5.6901      2.00000
     86      -5.6155      2.00000
     87      -5.5825      2.00000
     88      -5.5569      2.00000
     89      -5.5083      2.00000
     90      -5.4913      2.00000
     91      -5.4291      2.00000
     92      -5.4172      2.00000
     93      -5.1956      2.00000
     94      -5.1612      2.00000
     95      -5.1490      2.00000
     96      -5.0748      2.00000
     97      -4.8648      2.00000
     98      -4.8111      2.00000
     99      -4.7855      2.00000
    100      -4.6897      2.00000
    101      -4.6791      2.00000
    102      -4.6262      2.00000
    103      -4.6240      2.00000
    104      -4.5683      2.00000
    105      -4.5647      2.00000
    106      -4.5113      2.00000
    107      -4.4948      2.00000
    108      -4.4373      2.00000
    109      -4.2504      2.00000
    110      -4.2287      2.00000
    111      -4.1592      2.00000
    112      -4.1433      2.00000
    113      -4.1032      2.00000
    114      -4.0445      2.00000
    115      -4.0236      2.00000
    116      -3.9777      2.00000
    117      -3.6306      2.00000
    118      -3.2879      2.00000
    119      -3.2712      2.00000
    120      -3.1071      2.00000
    121      -2.6444      2.00000
    122      -2.6418      2.00000
    123      -2.5921      2.00000
    124      -2.5393      2.00000
    125      -2.4779      2.00000
    126      -2.4316      2.00000
    127      -2.3998      2.00000
    128      -2.3958      2.00000
    129      -2.3097      2.00000
    130      -2.2703      2.00000
    131      -2.2409      2.00000
    132      -2.2003      2.00000
    133      -2.1934      2.00000
    134      -2.1639      2.00000
    135      -2.1443      2.00000
    136      -2.1202      2.00000
    137      -2.0767      2.00000
    138      -2.0132      2.00000
    139      -1.9756      2.00000
    140      -1.8605      2.00000
    141      -1.8554      2.00000
    142      -1.7263      2.00000
    143      -1.6657      2.00000
    144      -1.6595      2.00000
    145      -1.3643      2.00000
    146      -1.2941      2.00000
    147      -1.2855      2.00000
    148      -1.2707      2.00000
    149      -1.1882      2.00000
    150      -1.1798      2.00000
    151      -1.0920      2.00000
    152      -1.0395      2.00001
    153      -0.9926      2.00011
    154      -0.9055      2.00725
    155      -0.8497      2.04005
    156      -0.8218      2.06445
    157       3.6031      0.00000
    158       3.6745      0.00000
    159       3.7481      0.00000
    160       3.8155      0.00000
    161       3.8487      0.00000
    162       3.8724      0.00000
    163       3.9512      0.00000
    164       3.9862      0.00000
    165       4.0929      0.00000
    166       4.1534      0.00000
    167       4.2206      0.00000
    168       4.3340      0.00000
    169       4.8237      0.00000
    170       5.2870      0.00000
    171       5.2950      0.00000
    172       5.6492      0.00000
    173       6.0296      0.00000
    174       6.0920      0.00000
    175       6.2619      0.00000
    176       6.3019      0.00000
    177       6.5867      0.00000
    178       6.6039      0.00000
    179       6.7457      0.00000
    180       6.8543      0.00000
    181       6.9323      0.00000
    182       7.0514      0.00000
    183       7.1399      0.00000
    184       7.2960      0.00000
    185       7.4431      0.00000
    186       7.5846      0.00000
    187       7.6261      0.00000
    188       7.8727      0.00000
    189       7.9654      0.00000
    190       7.9944      0.00000
    191       8.1637      0.00000
    192       8.1972      0.00000
    193       8.3444      0.00000
    194       8.4211      0.00000
    195       8.4651      0.00000
    196       8.5281      0.00000
    197       8.6284      0.00000
    198       8.7006      0.00000
    199       8.7915      0.00000
    200       8.9026      0.00000
    201       9.0011      0.00000
    202       9.1242      0.00000
    203       9.1620      0.00000
    204       9.2235      0.00000
    205       9.2459      0.00000
    206       9.2977      0.00000
    207       9.3233      0.00000
    208       9.5386      0.00000
    209       9.6530      0.00000
    210       9.7174      0.00000
    211       9.9633      0.00000
    212      10.0210      0.00000
    213      10.0673      0.00000
    214      10.0998      0.00000
    215      10.1437      0.00000
    216      10.1592      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0176      2.00000
      2     -21.9937      2.00000
      3     -21.9666      2.00000
      4     -21.9524      2.00000
      5     -21.8799      2.00000
      6     -21.8760      2.00000
      7     -21.8431      2.00000
      8     -21.8367      2.00000
      9     -21.8145      2.00000
     10     -21.8021      2.00000
     11     -21.7864      2.00000
     12     -21.7765      2.00000
     13     -20.0355      2.00000
     14     -20.0336      2.00000
     15     -20.0324      2.00000
     16     -20.0318      2.00000
     17     -19.7786      2.00000
     18     -19.7492      2.00000
     19     -19.7005      2.00000
     20     -19.6825      2.00000
     21     -19.6026      2.00000
     22     -19.6018      2.00000
     23     -19.5475      2.00000
     24     -19.5459      2.00000
     25     -19.5064      2.00000
     26     -19.5010      2.00000
     27     -19.4691      2.00000
     28     -19.4641      2.00000
     29     -14.4665      2.00000
     30     -14.4655      2.00000
     31     -14.4645      2.00000
     32     -14.4635      2.00000
     33      -9.8351      2.00000
     34      -9.8051      2.00000
     35      -9.7558      2.00000
     36      -9.7150      2.00000
     37      -9.6379      2.00000
     38      -9.6262      2.00000
     39      -9.5852      2.00000
     40      -9.5590      2.00000
     41      -9.3847      2.00000
     42      -9.2986      2.00000
     43      -9.2664      2.00000
     44      -9.2203      2.00000
     45      -8.7181      2.00000
     46      -8.7062      2.00000
     47      -8.5847      2.00000
     48      -8.5760      2.00000
     49      -8.4115      2.00000
     50      -8.3599      2.00000
     51      -8.3029      2.00000
     52      -8.2772      2.00000
     53      -8.2110      2.00000
     54      -8.1348      2.00000
     55      -8.1134      2.00000
     56      -7.9870      2.00000
     57      -7.5383      2.00000
     58      -7.5191      2.00000
     59      -7.4930      2.00000
     60      -7.4696      2.00000
     61      -7.3996      2.00000
     62      -7.3759      2.00000
     63      -7.3633      2.00000
     64      -7.3458      2.00000
     65      -7.0982      2.00000
     66      -7.0908      2.00000
     67      -7.0762      2.00000
     68      -7.0476      2.00000
     69      -6.7525      2.00000
     70      -6.6886      2.00000
     71      -6.6780      2.00000
     72      -6.6448      2.00000
     73      -6.5749      2.00000
     74      -6.5549      2.00000
     75      -6.4766      2.00000
     76      -6.4301      2.00000
     77      -6.3222      2.00000
     78      -6.3093      2.00000
     79      -6.2452      2.00000
     80      -6.2018      2.00000
     81      -5.9885      2.00000
     82      -5.9267      2.00000
     83      -5.8113      2.00000
     84      -5.7779      2.00000
     85      -5.6411      2.00000
     86      -5.6090      2.00000
     87      -5.5737      2.00000
     88      -5.5396      2.00000
     89      -5.5032      2.00000
     90      -5.4846      2.00000
     91      -5.4169      2.00000
     92      -5.3656      2.00000
     93      -5.2242      2.00000
     94      -5.1640      2.00000
     95      -5.1196      2.00000
     96      -5.1048      2.00000
     97      -4.8881      2.00000
     98      -4.8292      2.00000
     99      -4.7763      2.00000
    100      -4.7383      2.00000
    101      -4.6965      2.00000
    102      -4.6689      2.00000
    103      -4.6253      2.00000
    104      -4.6126      2.00000
    105      -4.5831      2.00000
    106      -4.5136      2.00000
    107      -4.4626      2.00000
    108      -4.4260      2.00000
    109      -4.2657      2.00000
    110      -4.2479      2.00000
    111      -4.2405      2.00000
    112      -4.2162      2.00000
    113      -4.1150      2.00000
    114      -4.0406      2.00000
    115      -4.0107      2.00000
    116      -3.8814      2.00000
    117      -3.3344      2.00000
    118      -3.1307      2.00000
    119      -2.9346      2.00000
    120      -2.8808      2.00000
    121      -2.8042      2.00000
    122      -2.7638      2.00000
    123      -2.6222      2.00000
    124      -2.5358      2.00000
    125      -2.4781      2.00000
    126      -2.4230      2.00000
    127      -2.3656      2.00000
    128      -2.3335      2.00000
    129      -2.2976      2.00000
    130      -2.2732      2.00000
    131      -2.2432      2.00000
    132      -2.2124      2.00000
    133      -2.1742      2.00000
    134      -2.1126      2.00000
    135      -2.0780      2.00000
    136      -2.0486      2.00000
    137      -2.0130      2.00000
    138      -1.9908      2.00000
    139      -1.9608      2.00000
    140      -1.9287      2.00000
    141      -1.8615      2.00000
    142      -1.8005      2.00000
    143      -1.7553      2.00000
    144      -1.7391      2.00000
    145      -1.4827      2.00000
    146      -1.4481      2.00000
    147      -1.3479      2.00000
    148      -1.2879      2.00000
    149      -1.2335      2.00000
    150      -1.1692      2.00000
    151      -1.1342      2.00000
    152      -1.1052      2.00000
    153      -0.9552      2.00081
    154      -0.8923      2.01175
    155      -0.8301      2.05793
    156      -0.7741      2.02618
    157       3.5955      0.00000
    158       3.6418      0.00000
    159       3.7024      0.00000
    160       3.7619      0.00000
    161       3.8259      0.00000
    162       3.8775      0.00000
    163       3.9048      0.00000
    164       3.9486      0.00000
    165       4.1308      0.00000
    166       4.2151      0.00000
    167       4.2641      0.00000
    168       4.3310      0.00000
    169       5.0679      0.00000
    170       5.4363      0.00000
    171       5.5034      0.00000
    172       5.7123      0.00000
    173       5.8474      0.00000
    174       5.9907      0.00000
    175       6.0464      0.00000
    176       6.1655      0.00000
    177       6.3451      0.00000
    178       6.3966      0.00000
    179       6.4615      0.00000
    180       6.6038      0.00000
    181       7.0562      0.00000
    182       7.1059      0.00000
    183       7.2680      0.00000
    184       7.3402      0.00000
    185       7.6651      0.00000
    186       7.7623      0.00000
    187       7.8533      0.00000
    188       7.9518      0.00000
    189       8.0363      0.00000
    190       8.0688      0.00000
    191       8.1402      0.00000
    192       8.2207      0.00000
    193       8.3415      0.00000
    194       8.3693      0.00000
    195       8.4288      0.00000
    196       8.4788      0.00000
    197       8.6126      0.00000
    198       8.6645      0.00000
    199       8.8262      0.00000
    200       8.9430      0.00000
    201       9.0513      0.00000
    202       9.1140      0.00000
    203       9.1680      0.00000
    204       9.2747      0.00000
    205       9.3035      0.00000
    206       9.4123      0.00000
    207       9.5110      0.00000
    208       9.5714      0.00000
    209       9.6618      0.00000
    210       9.7458      0.00000
    211       9.8160      0.00000
    212       9.8995      0.00000
    213       9.9872      0.00000
    214      10.0334      0.00000
    215      10.1088      0.00000
    216      10.1506      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0393      2.00000
      2     -22.0121      2.00000
      3     -21.9327      2.00000
      4     -21.9313      2.00000
      5     -21.9004      2.00000
      6     -21.8947      2.00000
      7     -21.8343      2.00000
      8     -21.8245      2.00000
      9     -21.8071      2.00000
     10     -21.8001      2.00000
     11     -21.7891      2.00000
     12     -21.7749      2.00000
     13     -20.0368      2.00000
     14     -20.0331      2.00000
     15     -20.0324      2.00000
     16     -20.0317      2.00000
     17     -19.8133      2.00000
     18     -19.7784      2.00000
     19     -19.6554      2.00000
     20     -19.6465      2.00000
     21     -19.6374      2.00000
     22     -19.6329      2.00000
     23     -19.5353      2.00000
     24     -19.5324      2.00000
     25     -19.4987      2.00000
     26     -19.4781      2.00000
     27     -19.4728      2.00000
     28     -19.4714      2.00000
     29     -14.4676      2.00000
     30     -14.4666      2.00000
     31     -14.4636      2.00000
     32     -14.4628      2.00000
     33      -9.8450      2.00000
     34      -9.7943      2.00000
     35      -9.7736      2.00000
     36      -9.7058      2.00000
     37      -9.6741      2.00000
     38      -9.6379      2.00000
     39      -9.5735      2.00000
     40      -9.5264      2.00000
     41      -9.4223      2.00000
     42      -9.2922      2.00000
     43      -9.2446      2.00000
     44      -9.2043      2.00000
     45      -8.7072      2.00000
     46      -8.6969      2.00000
     47      -8.5779      2.00000
     48      -8.5749      2.00000
     49      -8.4450      2.00000
     50      -8.4292      2.00000
     51      -8.2645      2.00000
     52      -8.2584      2.00000
     53      -8.2119      2.00000
     54      -8.1841      2.00000
     55      -8.0544      2.00000
     56      -7.9380      2.00000
     57      -7.5536      2.00000
     58      -7.5179      2.00000
     59      -7.4887      2.00000
     60      -7.4620      2.00000
     61      -7.4237      2.00000
     62      -7.3799      2.00000
     63      -7.3594      2.00000
     64      -7.3431      2.00000
     65      -7.1018      2.00000
     66      -7.0999      2.00000
     67      -7.0731      2.00000
     68      -7.0378      2.00000
     69      -6.7315      2.00000
     70      -6.6755      2.00000
     71      -6.6710      2.00000
     72      -6.6224      2.00000
     73      -6.5952      2.00000
     74      -6.5839      2.00000
     75      -6.4894      2.00000
     76      -6.4871      2.00000
     77      -6.3050      2.00000
     78      -6.3006      2.00000
     79      -6.2251      2.00000
     80      -6.2186      2.00000
     81      -6.0021      2.00000
     82      -5.9203      2.00000
     83      -5.7781      2.00000
     84      -5.7512      2.00000
     85      -5.6540      2.00000
     86      -5.5928      2.00000
     87      -5.5792      2.00000
     88      -5.5471      2.00000
     89      -5.5112      2.00000
     90      -5.4605      2.00000
     91      -5.4117      2.00000
     92      -5.3730      2.00000
     93      -5.2129      2.00000
     94      -5.1966      2.00000
     95      -5.0999      2.00000
     96      -5.0978      2.00000
     97      -4.8516      2.00000
     98      -4.8304      2.00000
     99      -4.7709      2.00000
    100      -4.7233      2.00000
    101      -4.6758      2.00000
    102      -4.6626      2.00000
    103      -4.6123      2.00000
    104      -4.5611      2.00000
    105      -4.5476      2.00000
    106      -4.5121      2.00000
    107      -4.4851      2.00000
    108      -4.4491      2.00000
    109      -4.2615      2.00000
    110      -4.2404      2.00000
    111      -4.2058      2.00000
    112      -4.2027      2.00000
    113      -4.1594      2.00000
    114      -4.0601      2.00000
    115      -4.0582      2.00000
    116      -4.0019      2.00000
    117      -3.4908      2.00000
    118      -3.2120      2.00000
    119      -3.0638      2.00000
    120      -2.9916      2.00000
    121      -2.6181      2.00000
    122      -2.6125      2.00000
    123      -2.5431      2.00000
    124      -2.5332      2.00000
    125      -2.4466      2.00000
    126      -2.4227      2.00000
    127      -2.4094      2.00000
    128      -2.3026      2.00000
    129      -2.3017      2.00000
    130      -2.2637      2.00000
    131      -2.2495      2.00000
    132      -2.1935      2.00000
    133      -2.1840      2.00000
    134      -2.1645      2.00000
    135      -2.1168      2.00000
    136      -2.1047      2.00000
    137      -2.0170      2.00000
    138      -2.0165      2.00000
    139      -1.9468      2.00000
    140      -1.9216      2.00000
    141      -1.8356      2.00000
    142      -1.8177      2.00000
    143      -1.7749      2.00000
    144      -1.7223      2.00000
    145      -1.4766      2.00000
    146      -1.4476      2.00000
    147      -1.2749      2.00000
    148      -1.2674      2.00000
    149      -1.1782      2.00000
    150      -1.1452      2.00000
    151      -1.0647      2.00000
    152      -1.0282      2.00001
    153      -1.0067      2.00005
    154      -0.8849      2.01507
    155      -0.8638      2.02830
    156      -0.8227      2.06382
    157       3.5487      0.00000
    158       3.5729      0.00000
    159       3.7223      0.00000
    160       3.7607      0.00000
    161       3.8023      0.00000
    162       3.8616      0.00000
    163       3.9240      0.00000
    164       3.9602      0.00000
    165       4.1977      0.00000
    166       4.2072      0.00000
    167       4.2897      0.00000
    168       4.3678      0.00000
    169       4.9110      0.00000
    170       5.3497      0.00000
    171       5.5832      0.00000
    172       5.7685      0.00000
    173       6.0291      0.00000
    174       6.1437      0.00000
    175       6.1572      0.00000
    176       6.3168      0.00000
    177       6.3363      0.00000
    178       6.4097      0.00000
    179       6.5729      0.00000
    180       6.7099      0.00000
    181       6.9488      0.00000
    182       6.9760      0.00000
    183       7.1236      0.00000
    184       7.1965      0.00000
    185       7.6628      0.00000
    186       7.6809      0.00000
    187       7.8112      0.00000
    188       7.9215      0.00000
    189       7.9339      0.00000
    190       8.0560      0.00000
    191       8.0912      0.00000
    192       8.1276      0.00000
    193       8.2225      0.00000
    194       8.2401      0.00000
    195       8.3939      0.00000
    196       8.5068      0.00000
    197       8.5399      0.00000
    198       8.6675      0.00000
    199       8.8130      0.00000
    200       8.8984      0.00000
    201       8.9011      0.00000
    202       9.0829      0.00000
    203       9.1811      0.00000
    204       9.2036      0.00000
    205       9.2528      0.00000
    206       9.4715      0.00000
    207       9.5543      0.00000
    208       9.6831      0.00000
    209       9.7509      0.00000
    210       9.8040      0.00000
    211       9.8843      0.00000
    212       9.9212      0.00000
    213       9.9912      0.00000
    214      10.0897      0.00000
    215      10.1247      0.00000
    216      10.2175      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0175      2.00000
      2     -21.9940      2.00000
      3     -21.9663      2.00000
      4     -21.9525      2.00000
      5     -21.8787      2.00000
      6     -21.8769      2.00000
      7     -21.8447      2.00000
      8     -21.8357      2.00000
      9     -21.8134      2.00000
     10     -21.8028      2.00000
     11     -21.7867      2.00000
     12     -21.7762      2.00000
     13     -20.0356      2.00000
     14     -20.0335      2.00000
     15     -20.0324      2.00000
     16     -20.0318      2.00000
     17     -19.7785      2.00000
     18     -19.7494      2.00000
     19     -19.7002      2.00000
     20     -19.6826      2.00000
     21     -19.6030      2.00000
     22     -19.6015      2.00000
     23     -19.5483      2.00000
     24     -19.5452      2.00000
     25     -19.5058      2.00000
     26     -19.5015      2.00000
     27     -19.4690      2.00000
     28     -19.4641      2.00000
     29     -14.4665      2.00000
     30     -14.4655      2.00000
     31     -14.4645      2.00000
     32     -14.4635      2.00000
     33      -9.8352      2.00000
     34      -9.8053      2.00000
     35      -9.7552      2.00000
     36      -9.7154      2.00000
     37      -9.6377      2.00000
     38      -9.6266      2.00000
     39      -9.5850      2.00000
     40      -9.5591      2.00000
     41      -9.3849      2.00000
     42      -9.2984      2.00000
     43      -9.2660      2.00000
     44      -9.2207      2.00000
     45      -8.7180      2.00000
     46      -8.7062      2.00000
     47      -8.5846      2.00000
     48      -8.5761      2.00000
     49      -8.4116      2.00000
     50      -8.3599      2.00000
     51      -8.3026      2.00000
     52      -8.2775      2.00000
     53      -8.2108      2.00000
     54      -8.1352      2.00000
     55      -8.1135      2.00000
     56      -7.9868      2.00000
     57      -7.5384      2.00000
     58      -7.5194      2.00000
     59      -7.4926      2.00000
     60      -7.4695      2.00000
     61      -7.3993      2.00000
     62      -7.3762      2.00000
     63      -7.3638      2.00000
     64      -7.3453      2.00000
     65      -7.0979      2.00000
     66      -7.0911      2.00000
     67      -7.0762      2.00000
     68      -7.0475      2.00000
     69      -6.7523      2.00000
     70      -6.6889      2.00000
     71      -6.6781      2.00000
     72      -6.6450      2.00000
     73      -6.5742      2.00000
     74      -6.5554      2.00000
     75      -6.4767      2.00000
     76      -6.4297      2.00000
     77      -6.3228      2.00000
     78      -6.3091      2.00000
     79      -6.2449      2.00000
     80      -6.2019      2.00000
     81      -5.9885      2.00000
     82      -5.9264      2.00000
     83      -5.8112      2.00000
     84      -5.7786      2.00000
     85      -5.6414      2.00000
     86      -5.6079      2.00000
     87      -5.5741      2.00000
     88      -5.5400      2.00000
     89      -5.5030      2.00000
     90      -5.4844      2.00000
     91      -5.4170      2.00000
     92      -5.3658      2.00000
     93      -5.2237      2.00000
     94      -5.1644      2.00000
     95      -5.1193      2.00000
     96      -5.1049      2.00000
     97      -4.8880      2.00000
     98      -4.8299      2.00000
     99      -4.7760      2.00000
    100      -4.7383      2.00000
    101      -4.6963      2.00000
    102      -4.6690      2.00000
    103      -4.6251      2.00000
    104      -4.6124      2.00000
    105      -4.5833      2.00000
    106      -4.5135      2.00000
    107      -4.4626      2.00000
    108      -4.4261      2.00000
    109      -4.2656      2.00000
    110      -4.2479      2.00000
    111      -4.2407      2.00000
    112      -4.2162      2.00000
    113      -4.1150      2.00000
    114      -4.0406      2.00000
    115      -4.0108      2.00000
    116      -3.8813      2.00000
    117      -3.3342      2.00000
    118      -3.1309      2.00000
    119      -2.9351      2.00000
    120      -2.8802      2.00000
    121      -2.8040      2.00000
    122      -2.7641      2.00000
    123      -2.6222      2.00000
    124      -2.5357      2.00000
    125      -2.4783      2.00000
    126      -2.4228      2.00000
    127      -2.3660      2.00000
    128      -2.3331      2.00000
    129      -2.2974      2.00000
    130      -2.2727      2.00000
    131      -2.2436      2.00000
    132      -2.2122      2.00000
    133      -2.1744      2.00000
    134      -2.1128      2.00000
    135      -2.0781      2.00000
    136      -2.0484      2.00000
    137      -2.0129      2.00000
    138      -1.9909      2.00000
    139      -1.9611      2.00000
    140      -1.9287      2.00000
    141      -1.8615      2.00000
    142      -1.8007      2.00000
    143      -1.7550      2.00000
    144      -1.7391      2.00000
    145      -1.4828      2.00000
    146      -1.4483      2.00000
    147      -1.3477      2.00000
    148      -1.2879      2.00000
    149      -1.2334      2.00000
    150      -1.1690      2.00000
    151      -1.1343      2.00000
    152      -1.1051      2.00000
    153      -0.9557      2.00080
    154      -0.8919      2.01190
    155      -0.8301      2.05790
    156      -0.7741      2.02632
    157       3.5953      0.00000
    158       3.6419      0.00000
    159       3.7026      0.00000
    160       3.7622      0.00000
    161       3.8258      0.00000
    162       3.8754      0.00000
    163       3.9062      0.00000
    164       3.9489      0.00000
    165       4.1316      0.00000
    166       4.2151      0.00000
    167       4.2623      0.00000
    168       4.3320      0.00000
    169       5.0680      0.00000
    170       5.4361      0.00000
    171       5.5033      0.00000
    172       5.7120      0.00000
    173       5.8477      0.00000
    174       5.9911      0.00000
    175       6.0467      0.00000
    176       6.1658      0.00000
    177       6.3457      0.00000
    178       6.3971      0.00000
    179       6.4599      0.00000
    180       6.6033      0.00000
    181       7.0562      0.00000
    182       7.1063      0.00000
    183       7.2682      0.00000
    184       7.3402      0.00000
    185       7.6636      0.00000
    186       7.7634      0.00000
    187       7.8528      0.00000
    188       7.9517      0.00000
    189       8.0364      0.00000
    190       8.0691      0.00000
    191       8.1404      0.00000
    192       8.2210      0.00000
    193       8.3411      0.00000
    194       8.3692      0.00000
    195       8.4280      0.00000
    196       8.4785      0.00000
    197       8.6134      0.00000
    198       8.6649      0.00000
    199       8.8268      0.00000
    200       8.9428      0.00000
    201       9.0515      0.00000
    202       9.1140      0.00000
    203       9.1672      0.00000
    204       9.2754      0.00000
    205       9.3039      0.00000
    206       9.4127      0.00000
    207       9.5105      0.00000
    208       9.5723      0.00000
    209       9.6607      0.00000
    210       9.7459      0.00000
    211       9.8150      0.00000
    212       9.8999      0.00000
    213       9.9870      0.00000
    214      10.0328      0.00000
    215      10.1084      0.00000
    216      10.1512      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0173      2.00000
      2     -21.9943      2.00000
      3     -21.9660      2.00000
      4     -21.9529      2.00000
      5     -21.8782      2.00000
      6     -21.8768      2.00000
      7     -21.8455      2.00000
      8     -21.8358      2.00000
      9     -21.8132      2.00000
     10     -21.8025      2.00000
     11     -21.7859      2.00000
     12     -21.7770      2.00000
     13     -20.0356      2.00000
     14     -20.0336      2.00000
     15     -20.0325      2.00000
     16     -20.0317      2.00000
     17     -19.7783      2.00000
     18     -19.7497      2.00000
     19     -19.6997      2.00000
     20     -19.6831      2.00000
     21     -19.6028      2.00000
     22     -19.6013      2.00000
     23     -19.5487      2.00000
     24     -19.5452      2.00000
     25     -19.5065      2.00000
     26     -19.5007      2.00000
     27     -19.4688      2.00000
     28     -19.4644      2.00000
     29     -14.4665      2.00000
     30     -14.4655      2.00000
     31     -14.4645      2.00000
     32     -14.4635      2.00000
     33      -9.8353      2.00000
     34      -9.8051      2.00000
     35      -9.7553      2.00000
     36      -9.7151      2.00000
     37      -9.6381      2.00000
     38      -9.6263      2.00000
     39      -9.5852      2.00000
     40      -9.5588      2.00000
     41      -9.3848      2.00000
     42      -9.2986      2.00000
     43      -9.2659      2.00000
     44      -9.2207      2.00000
     45      -8.7177      2.00000
     46      -8.7065      2.00000
     47      -8.5843      2.00000
     48      -8.5764      2.00000
     49      -8.4114      2.00000
     50      -8.3601      2.00000
     51      -8.3027      2.00000
     52      -8.2773      2.00000
     53      -8.2108      2.00000
     54      -8.1350      2.00000
     55      -8.1135      2.00000
     56      -7.9871      2.00000
     57      -7.5385      2.00000
     58      -7.5193      2.00000
     59      -7.4926      2.00000
     60      -7.4696      2.00000
     61      -7.3990      2.00000
     62      -7.3768      2.00000
     63      -7.3635      2.00000
     64      -7.3452      2.00000
     65      -7.0977      2.00000
     66      -7.0911      2.00000
     67      -7.0766      2.00000
     68      -7.0475      2.00000
     69      -6.7524      2.00000
     70      -6.6889      2.00000
     71      -6.6776      2.00000
     72      -6.6447      2.00000
     73      -6.5750      2.00000
     74      -6.5554      2.00000
     75      -6.4768      2.00000
     76      -6.4297      2.00000
     77      -6.3223      2.00000
     78      -6.3092      2.00000
     79      -6.2451      2.00000
     80      -6.2019      2.00000
     81      -5.9885      2.00000
     82      -5.9265      2.00000
     83      -5.8109      2.00000
     84      -5.7787      2.00000
     85      -5.6410      2.00000
     86      -5.6083      2.00000
     87      -5.5741      2.00000
     88      -5.5396      2.00000
     89      -5.5034      2.00000
     90      -5.4845      2.00000
     91      -5.4174      2.00000
     92      -5.3653      2.00000
     93      -5.2238      2.00000
     94      -5.1647      2.00000
     95      -5.1189      2.00000
     96      -5.1054      2.00000
     97      -4.8876      2.00000
     98      -4.8297      2.00000
     99      -4.7760      2.00000
    100      -4.7382      2.00000
    101      -4.6964      2.00000
    102      -4.6692      2.00000
    103      -4.6248      2.00000
    104      -4.6127      2.00000
    105      -4.5833      2.00000
    106      -4.5138      2.00000
    107      -4.4625      2.00000
    108      -4.4260      2.00000
    109      -4.2657      2.00000
    110      -4.2480      2.00000
    111      -4.2406      2.00000
    112      -4.2164      2.00000
    113      -4.1147      2.00000
    114      -4.0406      2.00000
    115      -4.0111      2.00000
    116      -3.8813      2.00000
    117      -3.3345      2.00000
    118      -3.1300      2.00000
    119      -2.9351      2.00000
    120      -2.8808      2.00000
    121      -2.8041      2.00000
    122      -2.7640      2.00000
    123      -2.6220      2.00000
    124      -2.5354      2.00000
    125      -2.4779      2.00000
    126      -2.4228      2.00000
    127      -2.3661      2.00000
    128      -2.3338      2.00000
    129      -2.2976      2.00000
    130      -2.2730      2.00000
    131      -2.2431      2.00000
    132      -2.2123      2.00000
    133      -2.1745      2.00000
    134      -2.1130      2.00000
    135      -2.0782      2.00000
    136      -2.0484      2.00000
    137      -2.0132      2.00000
    138      -1.9907      2.00000
    139      -1.9612      2.00000
    140      -1.9285      2.00000
    141      -1.8615      2.00000
    142      -1.8006      2.00000
    143      -1.7552      2.00000
    144      -1.7391      2.00000
    145      -1.4826      2.00000
    146      -1.4482      2.00000
    147      -1.3474      2.00000
    148      -1.2883      2.00000
    149      -1.2336      2.00000
    150      -1.1689      2.00000
    151      -1.1340      2.00000
    152      -1.1052      2.00000
    153      -0.9558      2.00079
    154      -0.8914      2.01208
    155      -0.8305      2.05754
    156      -0.7741      2.02627
    157       3.5966      0.00000
    158       3.6411      0.00000
    159       3.7009      0.00000
    160       3.7621      0.00000
    161       3.8268      0.00000
    162       3.8756      0.00000
    163       3.9056      0.00000
    164       3.9495      0.00000
    165       4.1317      0.00000
    166       4.2151      0.00000
    167       4.2625      0.00000
    168       4.3316      0.00000
    169       5.0686      0.00000
    170       5.4354      0.00000
    171       5.5037      0.00000
    172       5.7114      0.00000
    173       5.8469      0.00000
    174       5.9911      0.00000
    175       6.0465      0.00000
    176       6.1668      0.00000
    177       6.3456      0.00000
    178       6.3971      0.00000
    179       6.4599      0.00000
    180       6.6039      0.00000
    181       7.0565      0.00000
    182       7.1063      0.00000
    183       7.2678      0.00000
    184       7.3402      0.00000
    185       7.6637      0.00000
    186       7.7632      0.00000
    187       7.8532      0.00000
    188       7.9512      0.00000
    189       8.0367      0.00000
    190       8.0692      0.00000
    191       8.1403      0.00000
    192       8.2212      0.00000
    193       8.3408      0.00000
    194       8.3688      0.00000
    195       8.4288      0.00000
    196       8.4791      0.00000
    197       8.6124      0.00000
    198       8.6652      0.00000
    199       8.8265      0.00000
    200       8.9425      0.00000
    201       9.0512      0.00000
    202       9.1136      0.00000
    203       9.1678      0.00000
    204       9.2757      0.00000
    205       9.3031      0.00000
    206       9.4123      0.00000
    207       9.5105      0.00000
    208       9.5722      0.00000
    209       9.6624      0.00000
    210       9.7458      0.00000
    211       9.8150      0.00000
    212       9.8994      0.00000
    213       9.9869      0.00000
    214      10.0331      0.00000
    215      10.1085      0.00000
    216      10.1513      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.379  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.624   0.022   0.094
  0.037  -0.046  -0.017  -9.408  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.482
 -0.127   0.162  11.624   0.022   0.094 -14.097  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.482  -0.126  -0.054 -13.906
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.570   3.563   0.000   5.133
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.704   0.000   2.578
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.944 131.267  39.663 249.875

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.55: real time    7.56
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3836.35677 -2964.92809 -3817.22457    -1.42635    -0.20153     0.93762
  Hartree  3195.65781  3661.31232  3276.21674    -0.93997     0.00730     0.28399
  E(xc)   -1437.41038 -1435.00984 -1436.88509    -0.00087    -0.00016     0.00186
  Local   -3192.77935 -4500.46863 -3312.38974     2.33168     0.13710    -1.14076
  n-local  -948.37058  -979.42681  -965.29112     0.01328     0.01363    -0.01682
  augment   313.69403   319.29753   317.86531     0.00010     0.00049    -0.00395
  Kinetic  5261.27089  5254.24828  5293.40495     0.04060     0.01206    -0.07168
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89938     0.21849     0.89024     0.01847    -0.03110    -0.00975
  in kB       1.88573     0.45810     1.86655     0.03874    -0.06521    -0.02045
  external pressure =        1.40 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.908E+02 -.114E+03   -.885E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.635E-03 -.863E-03 -.894E-03
   -.100E+03 0.910E+02 -.114E+03   0.884E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.139E-02 0.357E-03 0.563E-03
   0.100E+03 0.910E+02 -.114E+03   -.884E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.905E-04 -.127E-02 -.103E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.856E-03 0.685E-04 0.546E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   -.162E-02 0.136E-03 -.516E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.359E-03 -.264E-03 0.616E-03
   0.833E+02 0.986E+02 -.105E+03   -.122E+03 -.911E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.126E-02 0.707E-03 0.521E-06
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.808E-03 0.166E-03 0.606E-03
   -.759E+02 -.890E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.129E-02 -.401E-03 0.773E-03
   0.757E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.132E-02 -.277E-03 -.531E-03
   -.757E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.875E-03 -.241E-03 0.297E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.800E-03 0.502E-03 -.411E-03
   -.641E+02 -.753E+02 0.128E+03   0.471E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.133E-02 -.353E-03 -.613E-04
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.777E-03 0.163E-03 -.789E-03
   -.641E+02 0.752E+02 0.127E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.108E-02 -.350E-03 0.804E-03
   0.642E+02 -.752E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.151E-02 -.433E-03 -.985E-05
   -.809E+02 -.160E+03 -.438E+01   0.899E+02 0.183E+03 -.293E+02   -.896E+01 -.229E+02 0.336E+02   -.168E-03 -.412E-03 -.335E-02
   0.819E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.198E-03 -.423E-03 0.704E-03
   -.818E+02 0.160E+03 -.484E+01   0.911E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.268E-02 -.635E-03 -.119E-02
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.160E-03 0.541E-03 0.860E-03
   0.967E+01 -.161E+03 0.388E+01   -.195E+02 0.185E+03 0.300E+02   0.986E+01 -.245E+02 -.338E+02   0.129E-02 -.431E-03 -.941E-03
   -.100E+02 0.161E+03 0.415E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   0.132E-02 0.105E-04 0.134E-02
   0.100E+02 0.161E+03 0.416E+01   -.199E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   -.129E-02 -.744E-03 -.101E-02
   -.993E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.984E+01 -.245E+02 -.338E+02   -.114E-02 0.232E-03 0.961E-03
   -.587E+02 0.812E+02 0.410E+02   0.631E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   -.530E-03 -.470E-03 -.406E-03
   0.587E+02 -.811E+02 0.410E+02   -.631E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.101E-02 0.283E-03 0.245E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.905E-04 -.259E-03 0.313E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.949E-03 0.893E-04 0.301E-03
   0.425E+02 0.387E+02 -.920E+02   -.455E+02 -.421E+02 0.984E+02   0.300E+01 0.343E+01 -.637E+01   -.366E-03 0.579E-04 -.263E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.999E-03 -.262E-03 -.177E-03
   0.426E+02 -.387E+02 -.922E+02   -.456E+02 0.422E+02 0.986E+02   0.300E+01 -.343E+01 -.636E+01   0.335E-03 -.362E-03 0.146E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.915E-03 -.121E-03 0.169E-03
   -.282E+02 0.111E+03 -.524E+01   0.285E+02 -.118E+03 0.515E+01   -.336E+00 0.777E+01 0.135E+00   0.198E-02 -.197E-02 -.320E-02
   0.271E+02 -.110E+03 -.467E+01   -.274E+02 0.118E+03 0.452E+01   0.290E+00 -.777E+01 0.151E+00   0.294E-03 -.415E-03 0.730E-03
   -.270E+02 -.110E+03 -.467E+01   0.273E+02 0.118E+03 0.453E+01   -.290E+00 -.777E+01 0.151E+00   -.130E-02 -.551E-03 -.597E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   -.346E-03 0.211E-03 0.868E-03
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   0.693E-04 0.701E-04 -.126E-04
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.316E+01 -.372E+01 0.292E+01   0.270E-03 0.677E-04 0.455E-04
   -.327E+02 -.361E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   -.921E-04 0.179E-03 0.344E-04
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.246E-03 -.191E-04 0.180E-04
   0.202E+02 0.208E+02 -.458E+02   -.224E+02 -.232E+02 0.504E+02   0.222E+01 0.247E+01 -.467E+01   -.271E-03 0.411E-04 -.171E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.199E-03 -.614E-04 0.771E-04
   0.202E+02 -.207E+02 -.458E+02   -.224E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.179E-03 -.122E-03 0.664E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.182E-03 0.266E-04 0.920E-04
   -.715E+01 0.548E+02 -.751E+00   0.747E+01 -.605E+02 0.657E+00   -.309E+00 0.569E+01 0.950E-01   0.302E-03 -.281E-03 -.465E-03
   0.709E+01 -.548E+02 -.741E+00   -.740E+01 0.604E+02 0.644E+00   0.312E+00 -.569E+01 0.946E-01   0.850E-04 -.329E-04 0.162E-03
   -.708E+01 -.548E+02 -.743E+00   0.739E+01 0.604E+02 0.646E+00   -.312E+00 -.569E+01 0.946E-01   -.302E-03 -.263E-05 -.138E-03
   0.709E+01 0.548E+02 -.746E+00   -.741E+01 -.604E+02 0.647E+00   0.312E+00 0.569E+01 0.946E-01   -.100E-03 -.942E-04 0.320E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.580E-03 0.469E-05 -.108E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.450E-04 -.374E-05 0.228E-03
   -.119E+02 0.278E+02 0.234E+02   0.124E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.679E-03 0.269E-03 -.211E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.113E-04 0.493E-04 0.121E-03
   0.363E+01 0.243E+02 0.305E+02   -.290E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.513E-03 0.105E-03 -.291E-05
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.620E-04 -.331E-04 0.289E-03
   0.358E+01 -.243E+02 0.305E+02   -.286E+01 0.290E+02 -.353E+02   -.727E+00 -.464E+01 0.479E+01   0.386E-03 -.321E-04 -.121E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.262E-04 0.658E-04 0.151E-03
   -.389E+02 0.806E+00 -.191E+02   0.436E+02 -.180E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.450E-03 -.190E-04 -.875E-04
   0.389E+02 -.802E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.300E-04 0.108E-03 0.456E-03
   -.389E+02 -.791E+00 -.191E+02   0.436E+02 0.178E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.163E-03 -.496E-04 -.455E-03
   0.389E+02 0.800E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.304E-04 0.476E-04 0.180E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.722E-04 -.165E-03 -.469E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.284E-03 0.809E-04 0.286E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.427E+02 0.322E+02   0.832E+00 0.615E+01 -.346E+01   0.536E-04 0.306E-03 -.115E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.251E-03 0.231E-06 0.177E-03
   0.157E+02 0.323E+02 -.305E+02   -.153E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.881E-04 0.240E-03 -.395E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.407E-03 0.624E-04 0.152E-03
   0.157E+02 -.323E+02 -.306E+02   -.152E+02 0.375E+02 0.352E+02   -.434E+00 -.528E+01 -.467E+01   0.110E-03 0.202E-04 -.162E-03
   -.157E+02 0.323E+02 -.305E+02   0.153E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.369E-03 0.315E-04 0.126E-03
   -.510E+02 0.348E+00 0.463E+02   0.559E+02 0.112E+00 -.493E+02   -.495E+01 -.466E+00 0.294E+01   -.293E-02 0.115E-03 -.227E-03
   0.511E+02 -.349E+00 0.463E+02   -.561E+02 -.111E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.191E-04 0.106E-03 0.148E-02
   -.512E+02 -.334E+00 0.464E+02   0.562E+02 -.118E+00 -.493E+02   -.494E+01 0.455E+00 0.293E+01   0.188E-02 0.172E-03 -.129E-02
   0.511E+02 0.345E+00 0.464E+02   -.560E+02 0.116E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.455E-03 0.157E-03 0.657E-03
   0.140E+03 0.201E+02 0.411E+01   -.168E+03 -.250E+02 -.197E+02   0.275E+02 0.497E+01 0.156E+02   -.122E-02 0.342E-03 -.177E-02
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.116E-02 0.152E-03 0.731E-03
   0.140E+03 -.202E+02 0.400E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.157E-02 0.367E-03 -.100E-02
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.115E-02 0.202E-05 0.804E-03
   -.318E+02 0.569E+01 -.886E+00   0.311E+02 -.583E+01 0.767E+00   0.664E+00 0.143E+00 0.112E+00   0.553E-02 -.286E-03 0.340E-03
   0.309E+02 -.552E+01 -.118E+01   -.303E+02 0.568E+01 0.105E+01   -.649E+00 -.152E+00 0.126E+00   -.109E-05 -.850E-03 0.101E-02
   -.309E+02 -.553E+01 -.112E+01   0.302E+02 0.568E+01 0.100E+01   0.637E+00 -.148E+00 0.116E+00   -.588E-02 -.196E-02 -.429E-03
   0.310E+02 0.556E+01 -.109E+01   -.304E+02 -.570E+01 0.968E+00   -.641E+00 0.145E+00 0.115E+00   -.314E-03 0.304E-03 -.141E-03
 -----------------------------------------------------------------------------------------------
   -.303E+00 0.139E+00 -.871E+02   -.288E-12 -.195E-12 0.237E-12   0.308E+00 -.128E+00 0.869E+02   -.377E-02 -.849E-02 -.380E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.011524     -0.004080      0.000163
      5.85174      4.41008      7.77832         0.009252     -0.000238      0.003753
      7.23227      0.58482      2.05292        -0.008832     -0.000467      0.002514
      1.49040      7.06570      7.77832         0.008060      0.001036      0.002226
      1.17849      1.78907      2.03720        -0.003748      0.005649      0.002359
      7.54419      5.86146      7.76259         0.002677     -0.006173      0.002843
      5.53982      2.03619      2.03720        -0.001787     -0.005509      0.003424
      3.18285      5.61433      7.76259         0.001522      0.006567      0.002027
      3.88750      5.58035      0.47905        -0.002643      0.002746     -0.003693
      4.83517      2.07017      6.20445         0.001690     -0.002186     -0.000530
      8.24884      5.89543      0.47905        -0.003805     -0.001607      0.000760
      0.47384      1.75509      6.20445         0.001303      0.001194     -0.002038
      2.19921      7.04183      0.44383         0.002309      0.000538     -0.001544
      6.52346      0.60869      6.16923        -0.002534     -0.000194     -0.001176
      6.56055      4.43396      0.44383         0.001838      0.000222      0.001480
      2.16213      3.21657      6.16923        -0.003413     -0.000506     -0.001500
      4.95194      4.93485      3.06032         0.048824      0.032410     -0.070393
      3.76324      2.71567      8.78572        -0.002051      0.004571     -0.006184
      0.59810      6.54093      3.06032         0.001416      0.004346     -0.005870
      8.12457      1.10959      8.78572        -0.001896     -0.004589     -0.005948
      4.40000      4.87738      5.22096         0.006112     -0.007401      0.024323
      4.32268      2.77314     10.94636         0.000300      0.006206      0.002343
      0.03866      6.59841      5.22096        -0.000327      0.006054      0.002901
      8.68401      1.05212     10.94636        -0.000056     -0.006326      0.001737
      2.37244      2.12406      1.73943         0.015501     -0.014440     -0.013899
      6.35023      5.52646      7.46483        -0.015538      0.015439     -0.013752
      6.73378      1.70120      1.73943         0.015012      0.015904     -0.013852
      1.98889      5.94933      7.46483        -0.014004     -0.016628     -0.014054
      2.81168      6.04831      0.95156        -0.004633     -0.008594      0.013447
      5.91099      1.60222      6.67695         0.004429      0.008046      0.012958
      7.17302      5.42748      0.95156        -0.003493      0.006182      0.011321
      1.54966      2.22304      6.67695         0.005838     -0.007145      0.013279
      4.70718      4.30298      4.13649        -0.053931     -0.017203      0.050337
      4.01549      3.34754      9.86189         0.000777     -0.014458      0.005065
      0.34584      7.17281      4.13649        -0.000626     -0.014469      0.005086
      8.37683      0.47772      9.86189         0.000736      0.014494      0.005070
      2.98832      1.39735      1.17067        -0.001080      0.001938      0.001007
      5.73435      6.25318      6.89606         0.000935     -0.002364      0.001074
      7.34966      2.42791      1.17067        -0.000874     -0.002349      0.001033
      1.37301      5.22261      6.89606         0.000982      0.002177      0.001039
      2.37727      5.57205      1.85315         0.000745      0.001055     -0.000734
      6.34540      2.07847      7.57855        -0.000281     -0.001170     -0.000561
      6.73861      5.90374      1.85315        -0.000249     -0.000183      0.000488
      1.98406      1.74679      7.57855        -0.000298      0.001086     -0.000567
      4.76269      3.19589      4.11436         0.011908      0.000386      0.002578
      3.95998      4.45464      9.83976         0.000173     -0.001026     -0.001212
      0.40136      0.62937      4.11436        -0.000136     -0.000995     -0.001252
      8.32132      7.02115      9.83976         0.000174      0.000937     -0.001341
      0.71609      4.85159      3.46300        -0.000473      0.002483      0.001383
      8.00658      2.79893      9.18840         0.000693     -0.002543      0.001337
      5.07743      6.62420      3.46300        -0.006957      0.001527      0.002318
      3.64524      1.02633      9.18840         0.000747      0.002386      0.001368
      0.74117      3.15247      3.13074        -0.002543      0.007206      0.007491
      7.98150      4.49805      8.85614         0.002721     -0.007464      0.007682
      5.10251      0.67279      3.13074        -0.002697     -0.007616      0.007444
      3.62016      6.97773      8.85614         0.002791      0.007471      0.007746
      1.38574      3.72703      4.60455        -0.002677      0.002667     -0.006733
      7.33694      3.92350     10.32994         0.002905     -0.002904     -0.007481
      5.74708      0.09823      4.60455        -0.002519     -0.002113     -0.006442
      2.97560      7.55229     10.32994         0.002637      0.002573     -0.006769
      7.95018      4.68042      4.99747         0.003883     -0.003693     -0.001114
      0.77249      2.97011     10.72287        -0.003555      0.003746     -0.001556
      3.58884      6.79537      4.99747         0.003697      0.002513     -0.001981
      5.13383      0.85515     10.72287        -0.003648     -0.003849     -0.001659
      8.13240      3.03149      5.17369        -0.000983      0.006316     -0.003812
      0.59027      4.61903     10.89909         0.000898     -0.006924     -0.004011
      3.77106      0.79377      5.17369        -0.000118     -0.006614     -0.004031
      4.95161      6.85675     10.89909         0.000381      0.006632     -0.003830
      0.63090      3.88174      3.88237         0.009091     -0.005176     -0.001700
      8.09177      3.76879      9.60776        -0.009322      0.005373     -0.001138
      4.99224      7.59405      3.88237         0.011488      0.002899     -0.001599
      3.73043      0.05648      9.60776        -0.009283     -0.005323     -0.001297
      8.04581      3.79255      4.47702        -0.011288     -0.003390      0.002636
      0.67686      3.85797     10.20242         0.010395      0.004218      0.003636
      3.68447      0.03271      4.47702        -0.010352      0.003992      0.003287
      5.03820      7.61781     10.20242         0.010738     -0.004061      0.003111
      4.72373      3.82033      1.26521        -0.003228     -0.000478     -0.003813
      3.99894      3.83020      6.99060         0.000846      0.000810     -0.003794
      0.36239      0.00493      1.26521         0.001687     -0.000047     -0.001683
      8.36028      7.64559      6.99060        -0.000705      0.000504     -0.001529
 -----------------------------------------------------------------------------------
    total drift:                                0.001006      0.002378     -0.155770


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62172295 eV

  energy  without entropy=     -482.63893217  energy(sigma->0) =     -482.62745935

 d Force =-0.5228758E-05[-0.732E-03, 0.722E-03]  d Energy =-0.2683054E-04 0.216E-04
 d Force =-0.1368913E+01[-0.135E+01,-0.139E+01]  d Ewald  =-0.1369002E+01 0.899E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  19/ 66
  Displacement:        2/  2
  Total:              38/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.01: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.89: real time    0.89
     LOOP+:  cpu time   40.19: real time   40.26


----------------------------------------- Iteration   40(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.78: real time    4.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.86: real time    4.87

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.6234859E-03  (-0.6169582E-01)
 number of electron     312.0020696 magnetization 
 augmentation part       51.5848434 magnetization 

 Broyden mixing:
  rms(total) = 0.12462E-01    rms(broyden)= 0.12399E-01
  rms(prec ) = 0.14042E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.47357189
  -Hartree energ DENC   =    -10131.52653922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32623461
  PAW double counting   =     28143.57711346   -28904.72093995
  entropy T*S    EENTRO =         0.01722944
  eigenvalues    EBANDS =     -2544.20982477
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62109987 eV

  energy without entropy =     -482.63832931  energy(sigma->0) =     -482.62684302


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   40(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.63: real time    5.64
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.72: real time    5.73

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) :-0.2331090E-03  (-0.4804298E-03)
 number of electron     312.0020696 magnetization 
 augmentation part       51.5853860 magnetization 

 Broyden mixing:
  rms(total) = 0.65741E-02    rms(broyden)= 0.65691E-02
  rms(prec ) = 0.75902E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5569
  1.5569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.47357189
  -Hartree energ DENC   =    -10131.36551685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31738926
  PAW double counting   =     28140.70376439   -28901.84360932
  entropy T*S    EENTRO =         0.01723070
  eigenvalues    EBANDS =     -2544.36621774
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62133298 eV

  energy without entropy =     -482.63856368  energy(sigma->0) =     -482.62707654


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   40(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.63: real time    5.63
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.71: real time    5.73

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.7564996E-04  (-0.2929508E-04)
 number of electron     312.0020696 magnetization 
 augmentation part       51.5855405 magnetization 

 Broyden mixing:
  rms(total) = 0.19761E-02    rms(broyden)= 0.19735E-02
  rms(prec ) = 0.22175E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4917
  1.0129  1.9704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.47357189
  -Hartree energ DENC   =    -10131.29827824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31534870
  PAW double counting   =     28138.66399317   -28899.79274212
  entropy T*S    EENTRO =         0.01725170
  eigenvalues    EBANDS =     -2544.44245712
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62125733 eV

  energy without entropy =     -482.63850903  energy(sigma->0) =     -482.62700790


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   40(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.41: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.49: real time    5.51

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.2417183E-05  (-0.5836167E-05)
 number of electron     312.0020696 magnetization 
 augmentation part       51.5854792 magnetization 

 Broyden mixing:
  rms(total) = 0.11458E-02    rms(broyden)= 0.11453E-02
  rms(prec ) = 0.12756E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5327
  2.1682  1.2149  1.2149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.47357189
  -Hartree energ DENC   =    -10131.29603109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31572564
  PAW double counting   =     28138.11134386   -28899.24158313
  entropy T*S    EENTRO =         0.01726370
  eigenvalues    EBANDS =     -2544.44360531
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62125975 eV

  energy without entropy =     -482.63852345  energy(sigma->0) =     -482.62701431


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   40(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.63: real time    5.64
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.67: real time    5.69

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.5412885E-06  (-0.6447579E-06)
 number of electron     312.0020696 magnetization 
 augmentation part       51.5854792 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.47357189
  -Hartree energ DENC   =    -10131.28849198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31546784
  PAW double counting   =     28137.67995367   -28898.81062551
  entropy T*S    EENTRO =         0.01726844
  eigenvalues    EBANDS =     -2544.45045826
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62125921 eV

  energy without entropy =     -482.63852765  energy(sigma->0) =     -482.62701535


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8711
   2-  1s   -505.8700
   3-  1s   -505.8699
   4-  1s   -505.8694
   5-  1s   -506.0279
   6-  1s   -506.0275
   7-  1s   -506.0286
   8-  1s   -506.0272
   9-  1s   -506.0303
  10-  1s   -506.0332
  11-  1s   -506.0312
  12-  1s   -506.0325
  13-  1s   -506.1461
  14-  1s   -506.1472
  15-  1s   -506.1463
  16-  1s   -506.1477
  17-  1s   -505.9723
  18-  1s   -505.9746
  19-  1s   -505.9739
  20-  1s   -505.9742
  21-  1s   -505.9247
  22-  1s   -505.9166
  23-  1s   -505.9163
  24-  1s   -505.9164
  25-  1s   -267.2584
  26-  1s   -267.2580
  27-  1s   -267.2580
  28-  1s   -267.2576
  29-  1s   -267.3725
  30-  1s   -267.3751
  31-  1s   -267.3719
  32-  1s   -267.3747
  33-  1s   -267.2905
  34-  1s   -267.2752
  35-  1s   -267.2748
  36-  1s   -267.2750
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3151
  70-  1s   -378.3143
  71-  1s   -378.3031
  72-  1s   -378.3141
  73-  1s   -376.6149
  74-  1s   -376.6139
  75-  1s   -376.6114
  76-  1s   -376.6137
  77-  1s  -9518.5455  2s  -1151.9892  2p   -997.6395  3s   -123.5728  3p    -77.7701
     
  78-  1s  -9518.5443  2s  -1151.9883  2p   -997.6386  3s   -123.5729  3p    -77.7702
     
  79-  1s  -9518.5435  2s  -1151.9875  2p   -997.6378  3s   -123.5718  3p    -77.7691
     
  80-  1s  -9518.5432  2s  -1151.9872  2p   -997.6375  3s   -123.5717  3p    -77.7690
     

 E-fermi :  -0.6835     XC(G=0):  -8.6686     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0688      2.00000
      2     -22.0256      2.00000
      3     -21.9417      2.00000
      4     -21.9393      2.00000
      5     -21.8684      2.00000
      6     -21.8670      2.00000
      7     -21.8325      2.00000
      8     -21.8189      2.00000
      9     -21.8038      2.00000
     10     -21.7906      2.00000
     11     -21.7849      2.00000
     12     -21.7635      2.00000
     13     -20.0408      2.00000
     14     -20.0340      2.00000
     15     -20.0312      2.00000
     16     -20.0275      2.00000
     17     -19.8445      2.00000
     18     -19.7947      2.00000
     19     -19.6584      2.00000
     20     -19.6538      2.00000
     21     -19.5990      2.00000
     22     -19.5807      2.00000
     23     -19.5529      2.00000
     24     -19.5366      2.00000
     25     -19.5123      2.00000
     26     -19.4680      2.00000
     27     -19.4658      2.00000
     28     -19.4629      2.00000
     29     -14.4688      2.00000
     30     -14.4675      2.00000
     31     -14.4611      2.00000
     32     -14.4583      2.00000
     33      -9.9380      2.00000
     34      -9.8833      2.00000
     35      -9.8639      2.00000
     36      -9.8063      2.00000
     37      -9.7425      2.00000
     38      -9.6725      2.00000
     39      -9.5974      2.00000
     40      -9.5918      2.00000
     41      -9.2704      2.00000
     42      -9.1527      2.00000
     43      -9.1300      2.00000
     44      -9.0401      2.00000
     45      -8.5982      2.00000
     46      -8.5964      2.00000
     47      -8.5905      2.00000
     48      -8.5699      2.00000
     49      -8.5226      2.00000
     50      -8.5208      2.00000
     51      -8.2609      2.00000
     52      -8.2439      2.00000
     53      -8.2310      2.00000
     54      -8.2232      2.00000
     55      -7.8134      2.00000
     56      -7.6449      2.00000
     57      -7.6278      2.00000
     58      -7.6090      2.00000
     59      -7.5368      2.00000
     60      -7.4426      2.00000
     61      -7.4296      2.00000
     62      -7.4198      2.00000
     63      -7.3508      2.00000
     64      -7.3346      2.00000
     65      -7.1519      2.00000
     66      -7.1362      2.00000
     67      -7.1282      2.00000
     68      -7.0478      2.00000
     69      -6.8058      2.00000
     70      -6.7700      2.00000
     71      -6.7391      2.00000
     72      -6.7260      2.00000
     73      -6.6526      2.00000
     74      -6.5469      2.00000
     75      -6.4853      2.00000
     76      -6.3964      2.00000
     77      -6.2646      2.00000
     78      -6.2070      2.00000
     79      -6.1096      2.00000
     80      -6.0825      2.00000
     81      -6.0532      2.00000
     82      -5.9072      2.00000
     83      -5.7564      2.00000
     84      -5.7151      2.00000
     85      -5.6810      2.00000
     86      -5.5965      2.00000
     87      -5.5744      2.00000
     88      -5.5550      2.00000
     89      -5.4944      2.00000
     90      -5.4482      2.00000
     91      -5.4175      2.00000
     92      -5.4021      2.00000
     93      -5.3000      2.00000
     94      -5.2323      2.00000
     95      -5.1417      2.00000
     96      -5.0643      2.00000
     97      -4.9868      2.00000
     98      -4.9594      2.00000
     99      -4.8245      2.00000
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    110      -4.2435      2.00000
    111      -4.2042      2.00000
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    113      -4.0998      2.00000
    114      -3.8973      2.00000
    115      -3.7730      2.00000
    116      -3.7677      2.00000
    117      -3.7471      2.00000
    118      -3.3509      2.00000
    119      -2.9821      2.00000
    120      -2.8444      2.00000
    121      -2.8105      2.00000
    122      -2.7221      2.00000
    123      -2.6727      2.00000
    124      -2.6623      2.00000
    125      -2.5902      2.00000
    126      -2.5055      2.00000
    127      -2.4763      2.00000
    128      -2.4439      2.00000
    129      -2.3616      2.00000
    130      -2.3123      2.00000
    131      -2.2920      2.00000
    132      -2.2895      2.00000
    133      -2.2031      2.00000
    134      -2.1681      2.00000
    135      -2.1080      2.00000
    136      -2.0874      2.00000
    137      -2.0751      2.00000
    138      -2.0570      2.00000
    139      -1.8702      2.00000
    140      -1.8655      2.00000
    141      -1.8270      2.00000
    142      -1.6533      2.00000
    143      -1.6420      2.00000
    144      -1.6328      2.00000
    145      -1.3527      2.00000
    146      -1.3079      2.00000
    147      -1.3059      2.00000
    148      -1.2434      2.00000
    149      -1.2409      2.00000
    150      -1.2141      2.00000
    151      -1.1645      2.00000
    152      -1.0573      2.00000
    153      -1.0271      2.00001
    154      -0.8151      2.06864
    155      -0.7472      1.87189
    156      -0.6973      1.23198
    157       3.5921      0.00000
    158       3.6306      0.00000
    159       3.6882      0.00000
    160       3.7616      0.00000
    161       3.7813      0.00000
    162       3.8852      0.00000
    163       4.0244      0.00000
    164       4.0734      0.00000
    165       4.1078      0.00000
    166       4.1231      0.00000
    167       4.2099      0.00000
    168       4.3893      0.00000
    169       4.6183      0.00000
    170       5.1031      0.00000
    171       5.7020      0.00000
    172       5.8622      0.00000
    173       6.0746      0.00000
    174       6.1388      0.00000
    175       6.3193      0.00000
    176       6.3981      0.00000
    177       6.5785      0.00000
    178       6.5961      0.00000
    179       6.7136      0.00000
    180       6.7664      0.00000
    181       6.8674      0.00000
    182       7.1124      0.00000
    183       7.1314      0.00000
    184       7.4118      0.00000
    185       7.4702      0.00000
    186       7.6083      0.00000
    187       7.7303      0.00000
    188       7.7439      0.00000
    189       7.8679      0.00000
    190       7.9231      0.00000
    191       8.0124      0.00000
    192       8.2312      0.00000
    193       8.2329      0.00000
    194       8.2659      0.00000
    195       8.3171      0.00000
    196       8.4380      0.00000
    197       8.5590      0.00000
    198       8.7081      0.00000
    199       8.7360      0.00000
    200       8.7655      0.00000
    201       8.9249      0.00000
    202       9.0874      0.00000
    203       9.2605      0.00000
    204       9.2753      0.00000
    205       9.2809      0.00000
    206       9.3815      0.00000
    207       9.4451      0.00000
    208       9.5966      0.00000
    209       9.7444      0.00000
    210       9.7473      0.00000
    211       9.7600      0.00000
    212       9.9048      0.00000
    213       9.9969      0.00000
    214      10.1729      0.00000
    215      10.1813      0.00000
    216      10.1930      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0426      2.00000
      2     -22.0045      2.00000
      3     -21.9822      2.00000
      4     -21.9601      2.00000
      5     -21.8558      2.00000
      6     -21.8531      2.00000
      7     -21.8349      2.00000
      8     -21.8261      2.00000
      9     -21.8045      2.00000
     10     -21.7984      2.00000
     11     -21.7805      2.00000
     12     -21.7677      2.00000
     13     -20.0381      2.00000
     14     -20.0340      2.00000
     15     -20.0326      2.00000
     16     -20.0281      2.00000
     17     -19.8026      2.00000
     18     -19.7599      2.00000
     19     -19.7121      2.00000
     20     -19.6905      2.00000
     21     -19.5777      2.00000
     22     -19.5598      2.00000
     23     -19.5482      2.00000
     24     -19.5360      2.00000
     25     -19.5110      2.00000
     26     -19.4890      2.00000
     27     -19.4733      2.00000
     28     -19.4661      2.00000
     29     -14.4670      2.00000
     30     -14.4659      2.00000
     31     -14.4629      2.00000
     32     -14.4595      2.00000
     33      -9.9218      2.00000
     34      -9.8916      2.00000
     35      -9.8388      2.00000
     36      -9.8105      2.00000
     37      -9.7199      2.00000
     38      -9.6580      2.00000
     39      -9.6432      2.00000
     40      -9.6184      2.00000
     41      -9.2397      2.00000
     42      -9.1817      2.00000
     43      -9.0578      2.00000
     44      -9.0253      2.00000
     45      -8.6119      2.00000
     46      -8.6021      2.00000
     47      -8.5873      2.00000
     48      -8.5769      2.00000
     49      -8.4770      2.00000
     50      -8.4165      2.00000
     51      -8.2990      2.00000
     52      -8.2580      2.00000
     53      -8.2423      2.00000
     54      -8.1894      2.00000
     55      -8.1102      2.00000
     56      -7.9643      2.00000
     57      -7.5912      2.00000
     58      -7.5268      2.00000
     59      -7.4502      2.00000
     60      -7.4185      2.00000
     61      -7.4179      2.00000
     62      -7.3905      2.00000
     63      -7.3864      2.00000
     64      -7.3532      2.00000
     65      -7.1419      2.00000
     66      -7.1290      2.00000
     67      -7.0791      2.00000
     68      -7.0561      2.00000
     69      -6.7831      2.00000
     70      -6.7301      2.00000
     71      -6.6837      2.00000
     72      -6.6359      2.00000
     73      -6.5873      2.00000
     74      -6.5607      2.00000
     75      -6.4214      2.00000
     76      -6.3945      2.00000
     77      -6.3046      2.00000
     78      -6.2465      2.00000
     79      -6.2121      2.00000
     80      -6.1376      2.00000
     81      -5.9824      2.00000
     82      -5.8484      2.00000
     83      -5.8416      2.00000
     84      -5.7267      2.00000
     85      -5.6896      2.00000
     86      -5.6146      2.00000
     87      -5.5810      2.00000
     88      -5.5561      2.00000
     89      -5.5074      2.00000
     90      -5.4911      2.00000
     91      -5.4289      2.00000
     92      -5.4166      2.00000
     93      -5.1938      2.00000
     94      -5.1594      2.00000
     95      -5.1464      2.00000
     96      -5.0731      2.00000
     97      -4.8650      2.00000
     98      -4.8115      2.00000
     99      -4.7854      2.00000
    100      -4.6905      2.00000
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    103      -4.6244      2.00000
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    105      -4.5654      2.00000
    106      -4.5120      2.00000
    107      -4.4952      2.00000
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    109      -4.2512      2.00000
    110      -4.2292      2.00000
    111      -4.1600      2.00000
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    113      -4.1040      2.00000
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    116      -3.9794      2.00000
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    149      -1.1883      2.00000
    150      -1.1801      2.00000
    151      -1.0915      2.00000
    152      -1.0398      2.00001
    153      -0.9923      2.00011
    154      -0.9057      2.00731
    155      -0.8499      2.04023
    156      -0.8217      2.06479
    157       3.6010      0.00000
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    159       3.7479      0.00000
    160       3.8147      0.00000
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    170       5.2867      0.00000
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    182       7.0512      0.00000
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    184       7.2957      0.00000
    185       7.4435      0.00000
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    187       7.6275      0.00000
    188       7.8737      0.00000
    189       7.9661      0.00000
    190       7.9953      0.00000
    191       8.1645      0.00000
    192       8.1974      0.00000
    193       8.3445      0.00000
    194       8.4226      0.00000
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    196       8.5289      0.00000
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    198       8.7013      0.00000
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    200       8.9028      0.00000
    201       9.0014      0.00000
    202       9.1242      0.00000
    203       9.1639      0.00000
    204       9.2238      0.00000
    205       9.2479      0.00000
    206       9.2988      0.00000
    207       9.3245      0.00000
    208       9.5394      0.00000
    209       9.6535      0.00000
    210       9.7174      0.00000
    211       9.9663      0.00000
    212      10.0214      0.00000
    213      10.0679      0.00000
    214      10.0982      0.00000
    215      10.1429      0.00000
    216      10.1575      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0381      2.00000
      2     -22.0116      2.00000
      3     -21.9328      2.00000
      4     -21.9305      2.00000
      5     -21.8987      2.00000
      6     -21.8938      2.00000
      7     -21.8296      2.00000
      8     -21.8197      2.00000
      9     -21.8008      2.00000
     10     -21.7995      2.00000
     11     -21.7882      2.00000
     12     -21.7711      2.00000
     13     -20.0358      2.00000
     14     -20.0329      2.00000
     15     -20.0317      2.00000
     16     -20.0271      2.00000
     17     -19.8119      2.00000
     18     -19.7780      2.00000
     19     -19.6537      2.00000
     20     -19.6461      2.00000
     21     -19.6361      2.00000
     22     -19.6329      2.00000
     23     -19.5316      2.00000
     24     -19.5265      2.00000
     25     -19.4922      2.00000
     26     -19.4782      2.00000
     27     -19.4733      2.00000
     28     -19.4672      2.00000
     29     -14.4667      2.00000
     30     -14.4660      2.00000
     31     -14.4627      2.00000
     32     -14.4595      2.00000
     33      -9.8456      2.00000
     34      -9.7954      2.00000
     35      -9.7738      2.00000
     36      -9.7058      2.00000
     37      -9.6747      2.00000
     38      -9.6391      2.00000
     39      -9.5758      2.00000
     40      -9.5269      2.00000
     41      -9.4226      2.00000
     42      -9.2934      2.00000
     43      -9.2452      2.00000
     44      -9.2043      2.00000
     45      -8.7060      2.00000
     46      -8.6956      2.00000
     47      -8.5777      2.00000
     48      -8.5740      2.00000
     49      -8.4446      2.00000
     50      -8.4284      2.00000
     51      -8.2639      2.00000
     52      -8.2567      2.00000
     53      -8.2102      2.00000
     54      -8.1830      2.00000
     55      -8.0532      2.00000
     56      -7.9373      2.00000
     57      -7.5537      2.00000
     58      -7.5181      2.00000
     59      -7.4887      2.00000
     60      -7.4618      2.00000
     61      -7.4216      2.00000
     62      -7.3782      2.00000
     63      -7.3572      2.00000
     64      -7.3406      2.00000
     65      -7.1007      2.00000
     66      -7.0989      2.00000
     67      -7.0728      2.00000
     68      -7.0365      2.00000
     69      -6.7300      2.00000
     70      -6.6745      2.00000
     71      -6.6697      2.00000
     72      -6.6204      2.00000
     73      -6.5950      2.00000
     74      -6.5831      2.00000
     75      -6.4879      2.00000
     76      -6.4862      2.00000
     77      -6.3049      2.00000
     78      -6.2997      2.00000
     79      -6.2248      2.00000
     80      -6.2175      2.00000
     81      -6.0008      2.00000
     82      -5.9198      2.00000
     83      -5.7774      2.00000
     84      -5.7506      2.00000
     85      -5.6531      2.00000
     86      -5.5910      2.00000
     87      -5.5788      2.00000
     88      -5.5472      2.00000
     89      -5.5101      2.00000
     90      -5.4610      2.00000
     91      -5.4113      2.00000
     92      -5.3718      2.00000
     93      -5.2106      2.00000
     94      -5.1950      2.00000
     95      -5.0987      2.00000
     96      -5.0945      2.00000
     97      -4.8523      2.00000
     98      -4.8307      2.00000
     99      -4.7711      2.00000
    100      -4.7238      2.00000
    101      -4.6761      2.00000
    102      -4.6629      2.00000
    103      -4.6127      2.00000
    104      -4.5617      2.00000
    105      -4.5483      2.00000
    106      -4.5126      2.00000
    107      -4.4855      2.00000
    108      -4.4493      2.00000
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    116      -4.0029      2.00000
    117      -3.4912      2.00000
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    122      -2.6122      2.00000
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    124      -2.5336      2.00000
    125      -2.4476      2.00000
    126      -2.4237      2.00000
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    128      -2.3031      2.00000
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    132      -2.1941      2.00000
    133      -2.1834      2.00000
    134      -2.1641      2.00000
    135      -2.1167      2.00000
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    139      -1.9464      2.00000
    140      -1.9216      2.00000
    141      -1.8356      2.00000
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    143      -1.7759      2.00000
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    150      -1.1453      2.00000
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    153      -1.0065      2.00005
    154      -0.8846      2.01542
    155      -0.8642      2.02834
    156      -0.8228      2.06403
    157       3.5481      0.00000
    158       3.5726      0.00000
    159       3.7197      0.00000
    160       3.7584      0.00000
    161       3.7990      0.00000
    162       3.8576      0.00000
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    165       4.1963      0.00000
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    177       6.3350      0.00000
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    179       6.5728      0.00000
    180       6.7109      0.00000
    181       6.9483      0.00000
    182       6.9759      0.00000
    183       7.1232      0.00000
    184       7.1970      0.00000
    185       7.6622      0.00000
    186       7.6798      0.00000
    187       7.8114      0.00000
    188       7.9214      0.00000
    189       7.9340      0.00000
    190       8.0559      0.00000
    191       8.0912      0.00000
    192       8.1277      0.00000
    193       8.2236      0.00000
    194       8.2398      0.00000
    195       8.3946      0.00000
    196       8.5068      0.00000
    197       8.5410      0.00000
    198       8.6690      0.00000
    199       8.8143      0.00000
    200       8.8993      0.00000
    201       8.9027      0.00000
    202       9.0843      0.00000
    203       9.1812      0.00000
    204       9.2047      0.00000
    205       9.2542      0.00000
    206       9.4720      0.00000
    207       9.5544      0.00000
    208       9.6825      0.00000
    209       9.7526      0.00000
    210       9.8043      0.00000
    211       9.8850      0.00000
    212       9.9228      0.00000
    213       9.9921      0.00000
    214      10.0902      0.00000
    215      10.1234      0.00000
    216      10.2175      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0163      2.00000
      2     -21.9935      2.00000
      3     -21.9652      2.00000
      4     -21.9522      2.00000
      5     -21.8776      2.00000
      6     -21.8752      2.00000
      7     -21.8423      2.00000
      8     -21.8325      2.00000
      9     -21.8101      2.00000
     10     -21.7986      2.00000
     11     -21.7847      2.00000
     12     -21.7712      2.00000
     13     -20.0348      2.00000
     14     -20.0328      2.00000
     15     -20.0321      2.00000
     16     -20.0271      2.00000
     17     -19.7770      2.00000
     18     -19.7491      2.00000
     19     -19.6985      2.00000
     20     -19.6825      2.00000
     21     -19.6027      2.00000
     22     -19.5993      2.00000
     23     -19.5471      2.00000
     24     -19.5393      2.00000
     25     -19.5022      2.00000
     26     -19.5002      2.00000
     27     -19.4669      2.00000
     28     -19.4596      2.00000
     29     -14.4659      2.00000
     30     -14.4652      2.00000
     31     -14.4635      2.00000
     32     -14.4597      2.00000
     33      -9.8357      2.00000
     34      -9.8063      2.00000
     35      -9.7557      2.00000
     36      -9.7152      2.00000
     37      -9.6388      2.00000
     38      -9.6275      2.00000
     39      -9.5867      2.00000
     40      -9.5599      2.00000
     41      -9.3853      2.00000
     42      -9.2992      2.00000
     43      -9.2670      2.00000
     44      -9.2208      2.00000
     45      -8.7152      2.00000
     46      -8.7064      2.00000
     47      -8.5833      2.00000
     48      -8.5764      2.00000
     49      -8.4108      2.00000
     50      -8.3588      2.00000
     51      -8.3014      2.00000
     52      -8.2768      2.00000
     53      -8.2103      2.00000
     54      -8.1328      2.00000
     55      -8.1123      2.00000
     56      -7.9862      2.00000
     57      -7.5384      2.00000
     58      -7.5184      2.00000
     59      -7.4927      2.00000
     60      -7.4698      2.00000
     61      -7.3980      2.00000
     62      -7.3748      2.00000
     63      -7.3607      2.00000
     64      -7.3442      2.00000
     65      -7.0959      2.00000
     66      -7.0904      2.00000
     67      -7.0756      2.00000
     68      -7.0461      2.00000
     69      -6.7519      2.00000
     70      -6.6872      2.00000
     71      -6.6771      2.00000
     72      -6.6433      2.00000
     73      -6.5735      2.00000
     74      -6.5541      2.00000
     75      -6.4763      2.00000
     76      -6.4282      2.00000
     77      -6.3211      2.00000
     78      -6.3089      2.00000
     79      -6.2450      2.00000
     80      -6.2010      2.00000
     81      -5.9873      2.00000
     82      -5.9260      2.00000
     83      -5.8100      2.00000
     84      -5.7781      2.00000
     85      -5.6402      2.00000
     86      -5.6072      2.00000
     87      -5.5735      2.00000
     88      -5.5390      2.00000
     89      -5.5026      2.00000
     90      -5.4847      2.00000
     91      -5.4168      2.00000
     92      -5.3648      2.00000
     93      -5.2228      2.00000
     94      -5.1628      2.00000
     95      -5.1172      2.00000
     96      -5.1020      2.00000
     97      -4.8879      2.00000
     98      -4.8301      2.00000
     99      -4.7761      2.00000
    100      -4.7381      2.00000
    101      -4.6969      2.00000
    102      -4.6694      2.00000
    103      -4.6258      2.00000
    104      -4.6131      2.00000
    105      -4.5839      2.00000
    106      -4.5141      2.00000
    107      -4.4630      2.00000
    108      -4.4264      2.00000
    109      -4.2664      2.00000
    110      -4.2488      2.00000
    111      -4.2415      2.00000
    112      -4.2169      2.00000
    113      -4.1159      2.00000
    114      -4.0412      2.00000
    115      -4.0123      2.00000
    116      -3.8828      2.00000
    117      -3.3345      2.00000
    118      -3.1312      2.00000
    119      -2.9356      2.00000
    120      -2.8804      2.00000
    121      -2.8040      2.00000
    122      -2.7639      2.00000
    123      -2.6220      2.00000
    124      -2.5360      2.00000
    125      -2.4790      2.00000
    126      -2.4235      2.00000
    127      -2.3662      2.00000
    128      -2.3335      2.00000
    129      -2.2978      2.00000
    130      -2.2737      2.00000
    131      -2.2431      2.00000
    132      -2.2126      2.00000
    133      -2.1753      2.00000
    134      -2.1124      2.00000
    135      -2.0778      2.00000
    136      -2.0487      2.00000
    137      -2.0140      2.00000
    138      -1.9899      2.00000
    139      -1.9613      2.00000
    140      -1.9286      2.00000
    141      -1.8613      2.00000
    142      -1.8026      2.00000
    143      -1.7552      2.00000
    144      -1.7397      2.00000
    145      -1.4832      2.00000
    146      -1.4487      2.00000
    147      -1.3476      2.00000
    148      -1.2882      2.00000
    149      -1.2344      2.00000
    150      -1.1696      2.00000
    151      -1.1337      2.00000
    152      -1.1052      2.00000
    153      -0.9563      2.00079
    154      -0.8920      2.01203
    155      -0.8299      2.05840
    156      -0.7742      2.02534
    157       3.5943      0.00000
    158       3.6408      0.00000
    159       3.7005      0.00000
    160       3.7606      0.00000
    161       3.8220      0.00000
    162       3.8738      0.00000
    163       3.9024      0.00000
    164       3.9465      0.00000
    165       4.1299      0.00000
    166       4.2086      0.00000
    167       4.2614      0.00000
    168       4.3289      0.00000
    169       5.0671      0.00000
    170       5.4357      0.00000
    171       5.5026      0.00000
    172       5.7119      0.00000
    173       5.8472      0.00000
    174       5.9906      0.00000
    175       6.0471      0.00000
    176       6.1655      0.00000
    177       6.3452      0.00000
    178       6.3969      0.00000
    179       6.4607      0.00000
    180       6.6042      0.00000
    181       7.0563      0.00000
    182       7.1049      0.00000
    183       7.2683      0.00000
    184       7.3396      0.00000
    185       7.6647      0.00000
    186       7.7636      0.00000
    187       7.8529      0.00000
    188       7.9519      0.00000
    189       8.0379      0.00000
    190       8.0686      0.00000
    191       8.1413      0.00000
    192       8.2212      0.00000
    193       8.3420      0.00000
    194       8.3701      0.00000
    195       8.4293      0.00000
    196       8.4789      0.00000
    197       8.6133      0.00000
    198       8.6668      0.00000
    199       8.8265      0.00000
    200       8.9443      0.00000
    201       9.0520      0.00000
    202       9.1140      0.00000
    203       9.1687      0.00000
    204       9.2759      0.00000
    205       9.3040      0.00000
    206       9.4130      0.00000
    207       9.5103      0.00000
    208       9.5719      0.00000
    209       9.6630      0.00000
    210       9.7472      0.00000
    211       9.8151      0.00000
    212       9.8992      0.00000
    213       9.9880      0.00000
    214      10.0331      0.00000
    215      10.1092      0.00000
    216      10.1502      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0425      2.00000
      2     -22.0045      2.00000
      3     -21.9823      2.00000
      4     -21.9601      2.00000
      5     -21.8559      2.00000
      6     -21.8529      2.00000
      7     -21.8344      2.00000
      8     -21.8266      2.00000
      9     -21.8046      2.00000
     10     -21.7982      2.00000
     11     -21.7805      2.00000
     12     -21.7677      2.00000
     13     -20.0382      2.00000
     14     -20.0341      2.00000
     15     -20.0324      2.00000
     16     -20.0282      2.00000
     17     -19.8027      2.00000
     18     -19.7598      2.00000
     19     -19.7119      2.00000
     20     -19.6906      2.00000
     21     -19.5777      2.00000
     22     -19.5597      2.00000
     23     -19.5483      2.00000
     24     -19.5359      2.00000
     25     -19.5111      2.00000
     26     -19.4889      2.00000
     27     -19.4733      2.00000
     28     -19.4660      2.00000
     29     -14.4670      2.00000
     30     -14.4659      2.00000
     31     -14.4628      2.00000
     32     -14.4595      2.00000
     33      -9.9217      2.00000
     34      -9.8916      2.00000
     35      -9.8387      2.00000
     36      -9.8106      2.00000
     37      -9.7199      2.00000
     38      -9.6580      2.00000
     39      -9.6429      2.00000
     40      -9.6187      2.00000
     41      -9.2394      2.00000
     42      -9.1821      2.00000
     43      -9.0573      2.00000
     44      -9.0256      2.00000
     45      -8.6119      2.00000
     46      -8.6019      2.00000
     47      -8.5873      2.00000
     48      -8.5771      2.00000
     49      -8.4768      2.00000
     50      -8.4168      2.00000
     51      -8.2991      2.00000
     52      -8.2579      2.00000
     53      -8.2421      2.00000
     54      -8.1896      2.00000
     55      -8.1106      2.00000
     56      -7.9638      2.00000
     57      -7.5913      2.00000
     58      -7.5265      2.00000
     59      -7.4512      2.00000
     60      -7.4185      2.00000
     61      -7.4169      2.00000
     62      -7.3903      2.00000
     63      -7.3868      2.00000
     64      -7.3534      2.00000
     65      -7.1422      2.00000
     66      -7.1288      2.00000
     67      -7.0785      2.00000
     68      -7.0565      2.00000
     69      -6.7832      2.00000
     70      -6.7300      2.00000
     71      -6.6840      2.00000
     72      -6.6352      2.00000
     73      -6.5873      2.00000
     74      -6.5616      2.00000
     75      -6.4205      2.00000
     76      -6.3953      2.00000
     77      -6.3058      2.00000
     78      -6.2451      2.00000
     79      -6.2113      2.00000
     80      -6.1382      2.00000
     81      -5.9823      2.00000
     82      -5.8484      2.00000
     83      -5.8417      2.00000
     84      -5.7270      2.00000
     85      -5.6894      2.00000
     86      -5.6149      2.00000
     87      -5.5814      2.00000
     88      -5.5560      2.00000
     89      -5.5073      2.00000
     90      -5.4903      2.00000
     91      -5.4287      2.00000
     92      -5.4170      2.00000
     93      -5.1927      2.00000
     94      -5.1604      2.00000
     95      -5.1468      2.00000
     96      -5.0728      2.00000
     97      -4.8653      2.00000
     98      -4.8112      2.00000
     99      -4.7858      2.00000
    100      -4.6901      2.00000
    101      -4.6795      2.00000
    102      -4.6268      2.00000
    103      -4.6242      2.00000
    104      -4.5689      2.00000
    105      -4.5656      2.00000
    106      -4.5119      2.00000
    107      -4.4951      2.00000
    108      -4.4378      2.00000
    109      -4.2513      2.00000
    110      -4.2292      2.00000
    111      -4.1603      2.00000
    112      -4.1440      2.00000
    113      -4.1040      2.00000
    114      -4.0451      2.00000
    115      -4.0240      2.00000
    116      -3.9793      2.00000
    117      -3.6310      2.00000
    118      -3.2896      2.00000
    119      -3.2715      2.00000
    120      -3.1080      2.00000
    121      -2.6442      2.00000
    122      -2.6429      2.00000
    123      -2.5936      2.00000
    124      -2.5387      2.00000
    125      -2.4777      2.00000
    126      -2.4322      2.00000
    127      -2.4003      2.00000
    128      -2.3955      2.00000
    129      -2.3091      2.00000
    130      -2.2707      2.00000
    131      -2.2417      2.00000
    132      -2.2000      2.00000
    133      -2.1930      2.00000
    134      -2.1635      2.00000
    135      -2.1444      2.00000
    136      -2.1194      2.00000
    137      -2.0769      2.00000
    138      -2.0131      2.00000
    139      -1.9755      2.00000
    140      -1.8625      2.00000
    141      -1.8552      2.00000
    142      -1.7260      2.00000
    143      -1.6687      2.00000
    144      -1.6593      2.00000
    145      -1.3644      2.00000
    146      -1.2954      2.00000
    147      -1.2855      2.00000
    148      -1.2710      2.00000
    149      -1.1892      2.00000
    150      -1.1796      2.00000
    151      -1.0916      2.00000
    152      -1.0399      2.00001
    153      -0.9921      2.00011
    154      -0.9058      2.00729
    155      -0.8499      2.04030
    156      -0.8218      2.06476
    157       3.6009      0.00000
    158       3.6706      0.00000
    159       3.7484      0.00000
    160       3.8141      0.00000
    161       3.8466      0.00000
    162       3.8693      0.00000
    163       3.9502      0.00000
    164       3.9862      0.00000
    165       4.0879      0.00000
    166       4.1500      0.00000
    167       4.2158      0.00000
    168       4.3307      0.00000
    169       4.8225      0.00000
    170       5.2865      0.00000
    171       5.2940      0.00000
    172       5.6503      0.00000
    173       6.0307      0.00000
    174       6.0919      0.00000
    175       6.2616      0.00000
    176       6.3010      0.00000
    177       6.5853      0.00000
    178       6.6035      0.00000
    179       6.7453      0.00000
    180       6.8535      0.00000
    181       6.9315      0.00000
    182       7.0514      0.00000
    183       7.1399      0.00000
    184       7.2953      0.00000
    185       7.4438      0.00000
    186       7.5855      0.00000
    187       7.6272      0.00000
    188       7.8724      0.00000
    189       7.9673      0.00000
    190       7.9956      0.00000
    191       8.1644      0.00000
    192       8.1968      0.00000
    193       8.3449      0.00000
    194       8.4220      0.00000
    195       8.4653      0.00000
    196       8.5296      0.00000
    197       8.6292      0.00000
    198       8.7015      0.00000
    199       8.7915      0.00000
    200       8.9034      0.00000
    201       9.0036      0.00000
    202       9.1237      0.00000
    203       9.1622      0.00000
    204       9.2237      0.00000
    205       9.2477      0.00000
    206       9.2975      0.00000
    207       9.3242      0.00000
    208       9.5397      0.00000
    209       9.6549      0.00000
    210       9.7181      0.00000
    211       9.9641      0.00000
    212      10.0204      0.00000
    213      10.0682      0.00000
    214      10.0995      0.00000
    215      10.1425      0.00000
    216      10.1599      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0162      2.00000
      2     -21.9936      2.00000
      3     -21.9654      2.00000
      4     -21.9522      2.00000
      5     -21.8771      2.00000
      6     -21.8753      2.00000
      7     -21.8423      2.00000
      8     -21.8336      2.00000
      9     -21.8091      2.00000
     10     -21.7994      2.00000
     11     -21.7826      2.00000
     12     -21.7728      2.00000
     13     -20.0348      2.00000
     14     -20.0331      2.00000
     15     -20.0319      2.00000
     16     -20.0271      2.00000
     17     -19.7770      2.00000
     18     -19.7491      2.00000
     19     -19.6985      2.00000
     20     -19.6825      2.00000
     21     -19.6028      2.00000
     22     -19.5992      2.00000
     23     -19.5471      2.00000
     24     -19.5389      2.00000
     25     -19.5039      2.00000
     26     -19.4987      2.00000
     27     -19.4681      2.00000
     28     -19.4585      2.00000
     29     -14.4659      2.00000
     30     -14.4652      2.00000
     31     -14.4635      2.00000
     32     -14.4597      2.00000
     33      -9.8355      2.00000
     34      -9.8069      2.00000
     35      -9.7555      2.00000
     36      -9.7151      2.00000
     37      -9.6382      2.00000
     38      -9.6273      2.00000
     39      -9.5883      2.00000
     40      -9.5592      2.00000
     41      -9.3851      2.00000
     42      -9.2992      2.00000
     43      -9.2674      2.00000
     44      -9.2205      2.00000
     45      -8.7179      2.00000
     46      -8.7037      2.00000
     47      -8.5847      2.00000
     48      -8.5748      2.00000
     49      -8.4107      2.00000
     50      -8.3596      2.00000
     51      -8.3011      2.00000
     52      -8.2766      2.00000
     53      -8.2088      2.00000
     54      -8.1343      2.00000
     55      -8.1129      2.00000
     56      -7.9858      2.00000
     57      -7.5385      2.00000
     58      -7.5190      2.00000
     59      -7.4919      2.00000
     60      -7.4695      2.00000
     61      -7.3974      2.00000
     62      -7.3748      2.00000
     63      -7.3625      2.00000
     64      -7.3426      2.00000
     65      -7.0967      2.00000
     66      -7.0899      2.00000
     67      -7.0762      2.00000
     68      -7.0458      2.00000
     69      -6.7515      2.00000
     70      -6.6878      2.00000
     71      -6.6773      2.00000
     72      -6.6439      2.00000
     73      -6.5725      2.00000
     74      -6.5535      2.00000
     75      -6.4759      2.00000
     76      -6.4279      2.00000
     77      -6.3222      2.00000
     78      -6.3091      2.00000
     79      -6.2450      2.00000
     80      -6.2012      2.00000
     81      -5.9874      2.00000
     82      -5.9257      2.00000
     83      -5.8104      2.00000
     84      -5.7774      2.00000
     85      -5.6405      2.00000
     86      -5.6074      2.00000
     87      -5.5732      2.00000
     88      -5.5392      2.00000
     89      -5.5031      2.00000
     90      -5.4841      2.00000
     91      -5.4165      2.00000
     92      -5.3651      2.00000
     93      -5.2218      2.00000
     94      -5.1622      2.00000
     95      -5.1176      2.00000
     96      -5.1030      2.00000
     97      -4.8881      2.00000
     98      -4.8297      2.00000
     99      -4.7763      2.00000
    100      -4.7386      2.00000
    101      -4.6969      2.00000
    102      -4.6697      2.00000
    103      -4.6251      2.00000
    104      -4.6132      2.00000
    105      -4.5837      2.00000
    106      -4.5143      2.00000
    107      -4.4628      2.00000
    108      -4.4265      2.00000
    109      -4.2666      2.00000
    110      -4.2489      2.00000
    111      -4.2414      2.00000
    112      -4.2170      2.00000
    113      -4.1154      2.00000
    114      -4.0411      2.00000
    115      -4.0122      2.00000
    116      -3.8830      2.00000
    117      -3.3348      2.00000
    118      -3.1312      2.00000
    119      -2.9352      2.00000
    120      -2.8808      2.00000
    121      -2.8038      2.00000
    122      -2.7641      2.00000
    123      -2.6222      2.00000
    124      -2.5358      2.00000
    125      -2.4785      2.00000
    126      -2.4234      2.00000
    127      -2.3663      2.00000
    128      -2.3350      2.00000
    129      -2.2976      2.00000
    130      -2.2727      2.00000
    131      -2.2434      2.00000
    132      -2.2122      2.00000
    133      -2.1743      2.00000
    134      -2.1133      2.00000
    135      -2.0781      2.00000
    136      -2.0483      2.00000
    137      -2.0133      2.00000
    138      -1.9913      2.00000
    139      -1.9614      2.00000
    140      -1.9288      2.00000
    141      -1.8611      2.00000
    142      -1.8004      2.00000
    143      -1.7567      2.00000
    144      -1.7401      2.00000
    145      -1.4831      2.00000
    146      -1.4484      2.00000
    147      -1.3490      2.00000
    148      -1.2884      2.00000
    149      -1.2335      2.00000
    150      -1.1694      2.00000
    151      -1.1342      2.00000
    152      -1.1052      2.00000
    153      -0.9555      2.00082
    154      -0.8923      2.01191
    155      -0.8300      2.05838
    156      -0.7744      2.02589
    157       3.5951      0.00000
    158       3.6389      0.00000
    159       3.7009      0.00000
    160       3.7609      0.00000
    161       3.8255      0.00000
    162       3.8693      0.00000
    163       3.9051      0.00000
    164       3.9448      0.00000
    165       4.1292      0.00000
    166       4.2145      0.00000
    167       4.2557      0.00000
    168       4.3300      0.00000
    169       5.0676      0.00000
    170       5.4348      0.00000
    171       5.5027      0.00000
    172       5.7121      0.00000
    173       5.8468      0.00000
    174       5.9911      0.00000
    175       6.0472      0.00000
    176       6.1669      0.00000
    177       6.3442      0.00000
    178       6.3961      0.00000
    179       6.4614      0.00000
    180       6.6030      0.00000
    181       7.0558      0.00000
    182       7.1067      0.00000
    183       7.2678      0.00000
    184       7.3395      0.00000
    185       7.6654      0.00000
    186       7.7637      0.00000
    187       7.8535      0.00000
    188       7.9518      0.00000
    189       8.0368      0.00000
    190       8.0708      0.00000
    191       8.1402      0.00000
    192       8.2217      0.00000
    193       8.3410      0.00000
    194       8.3689      0.00000
    195       8.4285      0.00000
    196       8.4793      0.00000
    197       8.6139      0.00000
    198       8.6652      0.00000
    199       8.8281      0.00000
    200       8.9438      0.00000
    201       9.0530      0.00000
    202       9.1150      0.00000
    203       9.1682      0.00000
    204       9.2756      0.00000
    205       9.3039      0.00000
    206       9.4119      0.00000
    207       9.5117      0.00000
    208       9.5734      0.00000
    209       9.6619      0.00000
    210       9.7457      0.00000
    211       9.8134      0.00000
    212       9.8990      0.00000
    213       9.9884      0.00000
    214      10.0335      0.00000
    215      10.1093      0.00000
    216      10.1527      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0383      2.00000
      2     -22.0112      2.00000
      3     -21.9328      2.00000
      4     -21.9305      2.00000
      5     -21.9007      2.00000
      6     -21.8924      2.00000
      7     -21.8264      2.00000
      8     -21.8200      2.00000
      9     -21.8063      2.00000
     10     -21.7973      2.00000
     11     -21.7878      2.00000
     12     -21.7706      2.00000
     13     -20.0360      2.00000
     14     -20.0326      2.00000
     15     -20.0317      2.00000
     16     -20.0272      2.00000
     17     -19.8122      2.00000
     18     -19.7773      2.00000
     19     -19.6553      2.00000
     20     -19.6458      2.00000
     21     -19.6375      2.00000
     22     -19.6309      2.00000
     23     -19.5337      2.00000
     24     -19.5201      2.00000
     25     -19.4985      2.00000
     26     -19.4774      2.00000
     27     -19.4735      2.00000
     28     -19.4656      2.00000
     29     -14.4667      2.00000
     30     -14.4660      2.00000
     31     -14.4627      2.00000
     32     -14.4595      2.00000
     33      -9.8459      2.00000
     34      -9.7946      2.00000
     35      -9.7736      2.00000
     36      -9.7068      2.00000
     37      -9.6750      2.00000
     38      -9.6397      2.00000
     39      -9.5741      2.00000
     40      -9.5273      2.00000
     41      -9.4229      2.00000
     42      -9.2930      2.00000
     43      -9.2452      2.00000
     44      -9.2046      2.00000
     45      -8.7065      2.00000
     46      -8.6954      2.00000
     47      -8.5775      2.00000
     48      -8.5739      2.00000
     49      -8.4442      2.00000
     50      -8.4287      2.00000
     51      -8.2626      2.00000
     52      -8.2577      2.00000
     53      -8.2114      2.00000
     54      -8.1823      2.00000
     55      -8.0529      2.00000
     56      -7.9376      2.00000
     57      -7.5538      2.00000
     58      -7.5180      2.00000
     59      -7.4887      2.00000
     60      -7.4618      2.00000
     61      -7.4216      2.00000
     62      -7.3776      2.00000
     63      -7.3580      2.00000
     64      -7.3406      2.00000
     65      -7.1016      2.00000
     66      -7.0983      2.00000
     67      -7.0716      2.00000
     68      -7.0371      2.00000
     69      -6.7303      2.00000
     70      -6.6742      2.00000
     71      -6.6696      2.00000
     72      -6.6206      2.00000
     73      -6.5947      2.00000
     74      -6.5830      2.00000
     75      -6.4889      2.00000
     76      -6.4855      2.00000
     77      -6.3040      2.00000
     78      -6.3006      2.00000
     79      -6.2242      2.00000
     80      -6.2180      2.00000
     81      -6.0014      2.00000
     82      -5.9189      2.00000
     83      -5.7780      2.00000
     84      -5.7500      2.00000
     85      -5.6524      2.00000
     86      -5.5918      2.00000
     87      -5.5794      2.00000
     88      -5.5469      2.00000
     89      -5.5109      2.00000
     90      -5.4608      2.00000
     91      -5.4100      2.00000
     92      -5.3725      2.00000
     93      -5.2110      2.00000
     94      -5.1940      2.00000
     95      -5.0991      2.00000
     96      -5.0951      2.00000
     97      -4.8523      2.00000
     98      -4.8304      2.00000
     99      -4.7711      2.00000
    100      -4.7236      2.00000
    101      -4.6765      2.00000
    102      -4.6627      2.00000
    103      -4.6124      2.00000
    104      -4.5617      2.00000
    105      -4.5482      2.00000
    106      -4.5129      2.00000
    107      -4.4854      2.00000
    108      -4.4494      2.00000
    109      -4.2623      2.00000
    110      -4.2413      2.00000
    111      -4.2067      2.00000
    112      -4.2035      2.00000
    113      -4.1603      2.00000
    114      -4.0611      2.00000
    115      -4.0588      2.00000
    116      -4.0032      2.00000
    117      -3.4910      2.00000
    118      -3.2137      2.00000
    119      -3.0635      2.00000
    120      -2.9920      2.00000
    121      -2.6188      2.00000
    122      -2.6121      2.00000
    123      -2.5433      2.00000
    124      -2.5340      2.00000
    125      -2.4464      2.00000
    126      -2.4232      2.00000
    127      -2.4092      2.00000
    128      -2.3033      2.00000
    129      -2.3018      2.00000
    130      -2.2639      2.00000
    131      -2.2503      2.00000
    132      -2.1944      2.00000
    133      -2.1840      2.00000
    134      -2.1646      2.00000
    135      -2.1167      2.00000
    136      -2.1040      2.00000
    137      -2.0173      2.00000
    138      -2.0164      2.00000
    139      -1.9480      2.00000
    140      -1.9214      2.00000
    141      -1.8353      2.00000
    142      -1.8186      2.00000
    143      -1.7761      2.00000
    144      -1.7227      2.00000
    145      -1.4765      2.00000
    146      -1.4484      2.00000
    147      -1.2752      2.00000
    148      -1.2677      2.00000
    149      -1.1789      2.00000
    150      -1.1453      2.00000
    151      -1.0650      2.00000
    152      -1.0284      2.00001
    153      -1.0065      2.00005
    154      -0.8850      2.01519
    155      -0.8639      2.02857
    156      -0.8229      2.06394
    157       3.5479      0.00000
    158       3.5728      0.00000
    159       3.7183      0.00000
    160       3.7599      0.00000
    161       3.8004      0.00000
    162       3.8562      0.00000
    163       3.9202      0.00000
    164       3.9566      0.00000
    165       4.1944      0.00000
    166       4.2062      0.00000
    167       4.2882      0.00000
    168       4.3646      0.00000
    169       4.9099      0.00000
    170       5.3487      0.00000
    171       5.5832      0.00000
    172       5.7685      0.00000
    173       6.0283      0.00000
    174       6.1440      0.00000
    175       6.1574      0.00000
    176       6.3183      0.00000
    177       6.3361      0.00000
    178       6.4091      0.00000
    179       6.5721      0.00000
    180       6.7111      0.00000
    181       6.9485      0.00000
    182       6.9761      0.00000
    183       7.1234      0.00000
    184       7.1971      0.00000
    185       7.6605      0.00000
    186       7.6808      0.00000
    187       7.8120      0.00000
    188       7.9205      0.00000
    189       7.9339      0.00000
    190       8.0570      0.00000
    191       8.0915      0.00000
    192       8.1279      0.00000
    193       8.2230      0.00000
    194       8.2398      0.00000
    195       8.3947      0.00000
    196       8.5071      0.00000
    197       8.5424      0.00000
    198       8.6666      0.00000
    199       8.8138      0.00000
    200       8.9006      0.00000
    201       8.9016      0.00000
    202       9.0861      0.00000
    203       9.1814      0.00000
    204       9.2034      0.00000
    205       9.2534      0.00000
    206       9.4720      0.00000
    207       9.5559      0.00000
    208       9.6828      0.00000
    209       9.7510      0.00000
    210       9.8055      0.00000
    211       9.8852      0.00000
    212       9.9224      0.00000
    213       9.9907      0.00000
    214      10.0900      0.00000
    215      10.1242      0.00000
    216      10.2165      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0164      2.00000
      2     -21.9931      2.00000
      3     -21.9658      2.00000
      4     -21.9521      2.00000
      5     -21.8781      2.00000
      6     -21.8749      2.00000
      7     -21.8404      2.00000
      8     -21.8344      2.00000
      9     -21.8106      2.00000
     10     -21.7988      2.00000
     11     -21.7820      2.00000
     12     -21.7730      2.00000
     13     -20.0350      2.00000
     14     -20.0329      2.00000
     15     -20.0318      2.00000
     16     -20.0272      2.00000
     17     -19.7773      2.00000
     18     -19.7483      2.00000
     19     -19.6997      2.00000
     20     -19.6819      2.00000
     21     -19.6020      2.00000
     22     -19.6002      2.00000
     23     -19.5459      2.00000
     24     -19.5390      2.00000
     25     -19.5062      2.00000
     26     -19.4973      2.00000
     27     -19.4681      2.00000
     28     -19.4583      2.00000
     29     -14.4659      2.00000
     30     -14.4652      2.00000
     31     -14.4635      2.00000
     32     -14.4598      2.00000
     33      -9.8363      2.00000
     34      -9.8055      2.00000
     35      -9.7553      2.00000
     36      -9.7156      2.00000
     37      -9.6382      2.00000
     38      -9.6290      2.00000
     39      -9.5861      2.00000
     40      -9.5597      2.00000
     41      -9.3854      2.00000
     42      -9.2990      2.00000
     43      -9.2666      2.00000
     44      -9.2213      2.00000
     45      -8.7179      2.00000
     46      -8.7040      2.00000
     47      -8.5845      2.00000
     48      -8.5746      2.00000
     49      -8.4107      2.00000
     50      -8.3597      2.00000
     51      -8.3018      2.00000
     52      -8.2753      2.00000
     53      -8.2095      2.00000
     54      -8.1343      2.00000
     55      -8.1123      2.00000
     56      -7.9861      2.00000
     57      -7.5386      2.00000
     58      -7.5190      2.00000
     59      -7.4922      2.00000
     60      -7.4692      2.00000
     61      -7.3968      2.00000
     62      -7.3750      2.00000
     63      -7.3621      2.00000
     64      -7.3438      2.00000
     65      -7.0977      2.00000
     66      -7.0888      2.00000
     67      -7.0751      2.00000
     68      -7.0469      2.00000
     69      -6.7517      2.00000
     70      -6.6876      2.00000
     71      -6.6772      2.00000
     72      -6.6437      2.00000
     73      -6.5740      2.00000
     74      -6.5517      2.00000
     75      -6.4755      2.00000
     76      -6.4290      2.00000
     77      -6.3225      2.00000
     78      -6.3088      2.00000
     79      -6.2447      2.00000
     80      -6.2015      2.00000
     81      -5.9876      2.00000
     82      -5.9253      2.00000
     83      -5.8108      2.00000
     84      -5.7762      2.00000
     85      -5.6402      2.00000
     86      -5.6076      2.00000
     87      -5.5735      2.00000
     88      -5.5394      2.00000
     89      -5.5034      2.00000
     90      -5.4852      2.00000
     91      -5.4169      2.00000
     92      -5.3636      2.00000
     93      -5.2224      2.00000
     94      -5.1614      2.00000
     95      -5.1174      2.00000
     96      -5.1037      2.00000
     97      -4.8878      2.00000
     98      -4.8297      2.00000
     99      -4.7763      2.00000
    100      -4.7385      2.00000
    101      -4.6971      2.00000
    102      -4.6692      2.00000
    103      -4.6251      2.00000
    104      -4.6134      2.00000
    105      -4.5838      2.00000
    106      -4.5144      2.00000
    107      -4.4628      2.00000
    108      -4.4265      2.00000
    109      -4.2665      2.00000
    110      -4.2493      2.00000
    111      -4.2412      2.00000
    112      -4.2169      2.00000
    113      -4.1154      2.00000
    114      -4.0418      2.00000
    115      -4.0114      2.00000
    116      -3.8832      2.00000
    117      -3.3345      2.00000
    118      -3.1318      2.00000
    119      -2.9349      2.00000
    120      -2.8810      2.00000
    121      -2.8039      2.00000
    122      -2.7635      2.00000
    123      -2.6224      2.00000
    124      -2.5363      2.00000
    125      -2.4781      2.00000
    126      -2.4235      2.00000
    127      -2.3658      2.00000
    128      -2.3333      2.00000
    129      -2.2973      2.00000
    130      -2.2737      2.00000
    131      -2.2440      2.00000
    132      -2.2127      2.00000
    133      -2.1752      2.00000
    134      -2.1129      2.00000
    135      -2.0780      2.00000
    136      -2.0501      2.00000
    137      -2.0124      2.00000
    138      -1.9907      2.00000
    139      -1.9603      2.00000
    140      -1.9285      2.00000
    141      -1.8618      2.00000
    142      -1.8010      2.00000
    143      -1.7576      2.00000
    144      -1.7389      2.00000
    145      -1.4833      2.00000
    146      -1.4482      2.00000
    147      -1.3479      2.00000
    148      -1.2887      2.00000
    149      -1.2338      2.00000
    150      -1.1695      2.00000
    151      -1.1343      2.00000
    152      -1.1053      2.00000
    153      -0.9554      2.00082
    154      -0.8920      2.01201
    155      -0.8301      2.05823
    156      -0.7743      2.02575
    157       3.5950      0.00000
    158       3.6390      0.00000
    159       3.7004      0.00000
    160       3.7608      0.00000
    161       3.8256      0.00000
    162       3.8746      0.00000
    163       3.9007      0.00000
    164       3.9438      0.00000
    165       4.1283      0.00000
    166       4.2128      0.00000
    167       4.2613      0.00000
    168       4.3273      0.00000
    169       5.0676      0.00000
    170       5.4347      0.00000
    171       5.5031      0.00000
    172       5.7123      0.00000
    173       5.8466      0.00000
    174       5.9910      0.00000
    175       6.0466      0.00000
    176       6.1654      0.00000
    177       6.3457      0.00000
    178       6.3964      0.00000
    179       6.4617      0.00000
    180       6.6035      0.00000
    181       7.0557      0.00000
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    183       7.2678      0.00000
    184       7.3398      0.00000
    185       7.6662      0.00000
    186       7.7628      0.00000
    187       7.8536      0.00000
    188       7.9520      0.00000
    189       8.0370      0.00000
    190       8.0696      0.00000
    191       8.1406      0.00000
    192       8.2209      0.00000
    193       8.3414      0.00000
    194       8.3703      0.00000
    195       8.4290      0.00000
    196       8.4804      0.00000
    197       8.6134      0.00000
    198       8.6648      0.00000
    199       8.8273      0.00000
    200       8.9448      0.00000
    201       9.0518      0.00000
    202       9.1152      0.00000
    203       9.1677      0.00000
    204       9.2746      0.00000
    205       9.3039      0.00000
    206       9.4130      0.00000
    207       9.5106      0.00000
    208       9.5724      0.00000
    209       9.6636      0.00000
    210       9.7466      0.00000
    211       9.8147      0.00000
    212       9.8998      0.00000
    213       9.9860      0.00000
    214      10.0333      0.00000
    215      10.1091      0.00000
    216      10.1510      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0165      2.00000
      2     -21.9932      2.00000
      3     -21.9656      2.00000
      4     -21.9521      2.00000
      5     -21.8784      2.00000
      6     -21.8749      2.00000
      7     -21.8402      2.00000
      8     -21.8338      2.00000
      9     -21.8107      2.00000
     10     -21.7989      2.00000
     11     -21.7840      2.00000
     12     -21.7714      2.00000
     13     -20.0351      2.00000
     14     -20.0326      2.00000
     15     -20.0319      2.00000
     16     -20.0273      2.00000
     17     -19.7773      2.00000
     18     -19.7483      2.00000
     19     -19.6995      2.00000
     20     -19.6821      2.00000
     21     -19.6018      2.00000
     22     -19.6003      2.00000
     23     -19.5458      2.00000
     24     -19.5395      2.00000
     25     -19.5052      2.00000
     26     -19.4981      2.00000
     27     -19.4669      2.00000
     28     -19.4594      2.00000
     29     -14.4658      2.00000
     30     -14.4652      2.00000
     31     -14.4635      2.00000
     32     -14.4598      2.00000
     33      -9.8362      2.00000
     34      -9.8053      2.00000
     35      -9.7554      2.00000
     36      -9.7162      2.00000
     37      -9.6389      2.00000
     38      -9.6279      2.00000
     39      -9.5856      2.00000
     40      -9.5601      2.00000
     41      -9.3855      2.00000
     42      -9.2993      2.00000
     43      -9.2664      2.00000
     44      -9.2212      2.00000
     45      -8.7158      2.00000
     46      -8.7063      2.00000
     47      -8.5828      2.00000
     48      -8.5763      2.00000
     49      -8.4108      2.00000
     50      -8.3589      2.00000
     51      -8.3021      2.00000
     52      -8.2757      2.00000
     53      -8.2103      2.00000
     54      -8.1339      2.00000
     55      -8.1118      2.00000
     56      -7.9861      2.00000
     57      -7.5384      2.00000
     58      -7.5187      2.00000
     59      -7.4923      2.00000
     60      -7.4697      2.00000
     61      -7.3983      2.00000
     62      -7.3736      2.00000
     63      -7.3628      2.00000
     64      -7.3433      2.00000
     65      -7.0975      2.00000
     66      -7.0899      2.00000
     67      -7.0735      2.00000
     68      -7.0471      2.00000
     69      -6.7519      2.00000
     70      -6.6867      2.00000
     71      -6.6773      2.00000
     72      -6.6442      2.00000
     73      -6.5736      2.00000
     74      -6.5525      2.00000
     75      -6.4766      2.00000
     76      -6.4289      2.00000
     77      -6.3226      2.00000
     78      -6.3070      2.00000
     79      -6.2447      2.00000
     80      -6.2016      2.00000
     81      -5.9878      2.00000
     82      -5.9252      2.00000
     83      -5.8098      2.00000
     84      -5.7780      2.00000
     85      -5.6401      2.00000
     86      -5.6081      2.00000
     87      -5.5733      2.00000
     88      -5.5389      2.00000
     89      -5.5032      2.00000
     90      -5.4849      2.00000
     91      -5.4155      2.00000
     92      -5.3652      2.00000
     93      -5.2224      2.00000
     94      -5.1634      2.00000
     95      -5.1174      2.00000
     96      -5.1021      2.00000
     97      -4.8873      2.00000
     98      -4.8300      2.00000
     99      -4.7762      2.00000
    100      -4.7387      2.00000
    101      -4.6965      2.00000
    102      -4.6694      2.00000
    103      -4.6257      2.00000
    104      -4.6133      2.00000
    105      -4.5839      2.00000
    106      -4.5140      2.00000
    107      -4.4630      2.00000
    108      -4.4264      2.00000
    109      -4.2668      2.00000
    110      -4.2487      2.00000
    111      -4.2412      2.00000
    112      -4.2169      2.00000
    113      -4.1159      2.00000
    114      -4.0416      2.00000
    115      -4.0118      2.00000
    116      -3.8829      2.00000
    117      -3.3342      2.00000
    118      -3.1319      2.00000
    119      -2.9347      2.00000
    120      -2.8812      2.00000
    121      -2.8041      2.00000
    122      -2.7644      2.00000
    123      -2.6223      2.00000
    124      -2.5357      2.00000
    125      -2.4783      2.00000
    126      -2.4228      2.00000
    127      -2.3658      2.00000
    128      -2.3338      2.00000
    129      -2.2971      2.00000
    130      -2.2732      2.00000
    131      -2.2438      2.00000
    132      -2.2131      2.00000
    133      -2.1745      2.00000
    134      -2.1141      2.00000
    135      -2.0782      2.00000
    136      -2.0490      2.00000
    137      -2.0132      2.00000
    138      -1.9912      2.00000
    139      -1.9606      2.00000
    140      -1.9282      2.00000
    141      -1.8614      2.00000
    142      -1.8015      2.00000
    143      -1.7557      2.00000
    144      -1.7403      2.00000
    145      -1.4832      2.00000
    146      -1.4482      2.00000
    147      -1.3478      2.00000
    148      -1.2885      2.00000
    149      -1.2348      2.00000
    150      -1.1692      2.00000
    151      -1.1342      2.00000
    152      -1.1049      2.00000
    153      -0.9559      2.00080
    154      -0.8914      2.01226
    155      -0.8305      2.05789
    156      -0.7743      2.02557
    157       3.5941      0.00000
    158       3.6401      0.00000
    159       3.7009      0.00000
    160       3.7616      0.00000
    161       3.8220      0.00000
    162       3.8747      0.00000
    163       3.9031      0.00000
    164       3.9439      0.00000
    165       4.1275      0.00000
    166       4.2141      0.00000
    167       4.2601      0.00000
    168       4.3276      0.00000
    169       5.0671      0.00000
    170       5.4354      0.00000
    171       5.5027      0.00000
    172       5.7129      0.00000
    173       5.8473      0.00000
    174       5.9900      0.00000
    175       6.0464      0.00000
    176       6.1657      0.00000
    177       6.3460      0.00000
    178       6.3966      0.00000
    179       6.4604      0.00000
    180       6.6039      0.00000
    181       7.0557      0.00000
    182       7.1059      0.00000
    183       7.2682      0.00000
    184       7.3405      0.00000
    185       7.6653      0.00000
    186       7.7638      0.00000
    187       7.8527      0.00000
    188       7.9515      0.00000
    189       8.0355      0.00000
    190       8.0705      0.00000
    191       8.1411      0.00000
    192       8.2211      0.00000
    193       8.3415      0.00000
    194       8.3709      0.00000
    195       8.4288      0.00000
    196       8.4795      0.00000
    197       8.6131      0.00000
    198       8.6658      0.00000
    199       8.8268      0.00000
    200       8.9444      0.00000
    201       9.0520      0.00000
    202       9.1146      0.00000
    203       9.1687      0.00000
    204       9.2749      0.00000
    205       9.3040      0.00000
    206       9.4123      0.00000
    207       9.5122      0.00000
    208       9.5728      0.00000
    209       9.6612      0.00000
    210       9.7466      0.00000
    211       9.8147      0.00000
    212       9.9006      0.00000
    213       9.9865      0.00000
    214      10.0331      0.00000
    215      10.1087      0.00000
    216      10.1512      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.843   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.843  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.512  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.406   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.908
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.557   0.000   5.127
 18        1.570   3.562   0.000   5.132
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.562   0.000   5.132
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.873   1.699   0.000   2.572
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.083   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.217   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.915  10.685
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.942 131.256  39.663 249.861

    CHARGE:  cpu time    0.07: real time    0.07
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.53: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.86663 -2963.03807 -3822.65162     0.28324    -0.17110     0.20197
  Hartree  3196.24469  3662.03704  3273.01078     0.28629    -0.05278    -0.01413
  E(xc)   -1437.37956 -1434.97790 -1436.85864     0.00022    -0.00004     0.00012
  Local   -3194.74521 -4502.95378 -3304.15738    -0.57582     0.22863    -0.10148
  n-local  -948.33243  -979.37438  -965.22160     0.00578    -0.02884    -0.00204
  augment   313.68851   319.28873   317.87263    -0.00102     0.00779    -0.00350
  Kinetic  5261.07902  5253.91406  5293.45068    -0.02860     0.12988    -0.05027
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.88213     0.08946     0.63860    -0.02991     0.11355     0.03067
  in kB       1.84956     0.18756     1.33894    -0.06272     0.23808     0.06431
  external pressure =        1.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.881E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.849E-03 0.848E-04 0.539E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.476E-03 -.372E-03 -.262E-03
   0.100E+03 0.909E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.572E-03 0.140E-02 -.364E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.303E-03 -.128E-03 -.118E-03
   0.834E+02 -.987E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.360E-03 0.496E-03 0.236E-03
   -.834E+02 0.987E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.258E-03 -.138E-03 -.316E-03
   0.834E+02 0.984E+02 -.105E+03   -.123E+03 -.909E+02 0.117E+03   0.392E+02 -.743E+01 -.117E+02   -.431E-03 -.538E-04 -.287E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.499E-03 -.425E-03 -.194E-03
   -.757E+02 -.888E+02 0.126E+03   0.112E+03 0.768E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.867E-03 -.326E-03 -.131E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.768E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.727E-03 0.976E-03 0.885E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.993E-05 -.136E-03 -.691E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.187E-03 0.260E-03 0.676E-03
   -.641E+02 -.753E+02 0.128E+03   0.471E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.482E-03 0.206E-03 -.716E-03
   0.641E+02 0.752E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.428E-04 0.278E-03 0.140E-02
   -.641E+02 0.754E+02 0.128E+03   0.471E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.270E-03 -.617E-04 -.102E-02
   0.641E+02 -.753E+02 0.128E+03   -.471E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.659E-03 0.484E-03 0.242E-03
   -.814E+02 -.159E+03 -.485E+01   0.906E+02 0.182E+03 -.283E+02   -.922E+01 -.229E+02 0.333E+02   0.358E-02 0.303E-02 0.232E-02
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.140E-03 0.477E-03 -.537E-03
   -.820E+02 0.160E+03 -.484E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.884E-03 0.354E-03 0.125E-02
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.220E-04 -.231E-03 -.545E-03
   0.995E+01 -.161E+03 0.415E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.338E+02   -.778E-04 -.196E-03 0.106E-02
   -.996E+01 0.161E+03 0.409E+01   0.198E+02 -.185E+03 0.298E+02   -.984E+01 0.245E+02 -.339E+02   -.633E-03 0.587E-04 -.151E-02
   0.994E+01 0.161E+03 0.412E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.338E+02   0.624E-03 0.241E-03 0.120E-02
   -.996E+01 -.161E+03 0.414E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   0.397E-03 0.677E-04 -.136E-02
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.860E+02 -.450E+02   -.439E+01 0.494E+01 0.395E+01   0.194E-03 0.662E-03 0.365E-04
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.584E-03 -.271E-03 -.173E-03
   -.587E+02 -.812E+02 0.410E+02   0.631E+02 0.862E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.207E-03 0.571E-03 -.264E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.411E-03 -.391E-03 -.408E-04
   0.425E+02 0.388E+02 -.920E+02   -.455E+02 -.422E+02 0.984E+02   0.300E+01 0.343E+01 -.637E+01   -.162E-03 -.321E-03 -.290E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.301E+01 -.343E+01 -.637E+01   -.626E-03 0.732E-03 0.476E-03
   0.425E+02 -.387E+02 -.921E+02   -.455E+02 0.421E+02 0.984E+02   0.301E+01 -.343E+01 -.637E+01   -.923E-04 -.166E-03 -.512E-03
   -.425E+02 0.387E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.431E-03 0.404E-03 0.192E-03
   -.274E+02 0.111E+03 -.327E+01   0.277E+02 -.118E+03 0.295E+01   -.305E+00 0.783E+01 0.201E+00   -.967E-03 0.842E-03 0.432E-02
   0.271E+02 -.110E+03 -.469E+01   -.274E+02 0.118E+03 0.454E+01   0.289E+00 -.777E+01 0.151E+00   -.802E-04 0.271E-03 -.621E-03
   -.271E+02 -.110E+03 -.469E+01   0.274E+02 0.118E+03 0.454E+01   -.289E+00 -.777E+01 0.151E+00   0.442E-03 0.466E-03 0.834E-03
   0.271E+02 0.110E+03 -.467E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   0.110E-03 -.352E-04 -.865E-03
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.397E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.368E-04 0.123E-03 -.113E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.139E-03 -.134E-03 0.426E-04
   -.327E+02 -.361E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   0.712E-04 -.794E-04 -.558E-04
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.116E-03 -.833E-04 0.462E-04
   0.201E+02 0.208E+02 -.458E+02   -.224E+02 -.233E+02 0.504E+02   0.222E+01 0.247E+01 -.466E+01   0.245E-04 -.163E-03 0.102E-04
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.934E-04 0.114E-03 -.175E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.504E+02   0.222E+01 -.247E+01 -.467E+01   0.327E-04 -.354E-04 -.153E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.789E-04 0.480E-04 -.233E-04
   -.710E+01 0.547E+02 -.665E+00   0.742E+01 -.604E+02 0.548E+00   -.311E+00 0.570E+01 0.888E-01   -.161E-03 0.433E-04 0.651E-03
   0.709E+01 -.548E+02 -.745E+00   -.740E+01 0.604E+02 0.647E+00   0.312E+00 -.569E+01 0.945E-01   -.232E-04 -.704E-04 -.245E-03
   -.709E+01 -.548E+02 -.745E+00   0.740E+01 0.605E+02 0.647E+00   -.312E+00 -.569E+01 0.946E-01   0.873E-04 0.964E-04 0.170E-03
   0.709E+01 0.548E+02 -.743E+00   -.740E+01 -.604E+02 0.645E+00   0.312E+00 0.569E+01 0.946E-01   0.306E-04 0.980E-04 -.306E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.337E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.236E-03 -.198E-03 0.201E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.357E-04 0.317E-04 -.199E-03
   -.118E+02 0.276E+02 0.233E+02   0.123E+02 -.335E+02 -.259E+02   -.509E+00 0.592E+01 0.257E+01   -.217E-03 -.478E-03 0.223E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.255E-05 -.184E-04 -.129E-03
   0.360E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   0.222E-03 -.482E-04 0.105E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.437E-04 -.228E-04 -.231E-03
   0.360E+01 -.244E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.474E-04 0.451E-03 -.190E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.775E-05 -.308E-04 -.146E-03
   -.389E+02 0.805E+00 -.191E+02   0.436E+02 -.180E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.219E-03 -.367E-04 0.178E-03
   0.389E+02 -.799E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.495E-05 -.982E-04 -.387E-03
   -.389E+02 -.833E+00 -.191E+02   0.436E+02 0.182E+01 0.237E+02   -.472E+01 -.993E+00 -.457E+01   0.232E-03 0.899E-04 0.639E-03
   0.389E+02 0.799E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.611E-04 0.546E-04 -.248E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.427E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.231E-04 -.123E-03 0.350E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.132E-03 -.474E-04 -.123E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.427E+02 0.322E+02   0.832E+00 0.615E+01 -.346E+01   -.191E-04 -.484E-03 0.408E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.108E-03 0.645E-04 -.235E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.707E-05 -.329E-04 0.252E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.186E-03 -.132E-03 -.239E-03
   0.157E+02 -.323E+02 -.306E+02   -.152E+02 0.376E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.984E-04 0.273E-03 0.393E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.126E-03 0.587E-04 -.308E-03
   -.511E+02 0.373E+00 0.464E+02   0.561E+02 0.893E-01 -.493E+02   -.495E+01 -.467E+00 0.294E+01   0.116E-02 -.472E-03 0.822E-03
   0.511E+02 -.342E+00 0.463E+02   -.561E+02 -.118E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.394E-04 -.142E-03 -.135E-02
   -.511E+02 -.711E+00 0.462E+02   0.561E+02 0.210E+00 -.492E+02   -.495E+01 0.528E+00 0.296E+01   -.453E-03 -.410E-03 0.120E-02
   0.511E+02 0.338E+00 0.464E+02   -.561E+02 0.122E+00 -.493E+02   0.495E+01 -.465E+00 0.294E+01   -.128E-03 0.104E-03 -.986E-03
   0.140E+03 0.201E+02 0.406E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.460E-03 -.485E-03 0.149E-02
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.474E-03 -.294E-03 -.103E-02
   0.140E+03 -.202E+02 0.396E+01   -.168E+03 0.252E+02 -.195E+02   0.275E+02 -.497E+01 0.156E+02   -.153E-02 0.535E-04 0.206E-02
   -.140E+03 0.201E+02 0.406E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.507E-03 0.242E-03 -.123E-02
   -.311E+02 0.565E+01 -.217E+01   0.305E+02 -.575E+01 0.205E+01   0.639E+00 0.117E+00 0.128E+00   -.273E-02 -.117E-02 -.249E-02
   0.310E+02 -.551E+01 -.103E+01   -.303E+02 0.565E+01 0.927E+00   -.639E+00 -.143E+00 0.104E+00   -.172E-03 0.174E-03 0.300E-03
   -.310E+02 -.560E+01 -.109E+01   0.304E+02 0.574E+01 0.968E+00   0.640E+00 -.141E+00 0.117E+00   0.230E-02 0.242E-02 -.401E-03
   0.310E+02 0.553E+01 -.113E+01   -.303E+02 -.567E+01 0.101E+01   -.642E+00 0.145E+00 0.116E+00   0.130E-03 0.746E-04 0.113E-02
 -----------------------------------------------------------------------------------------------
   -.754E-01 0.408E-01 -.867E+02   -.959E-13 -.373E-12 -.159E-12   0.713E-01 -.469E-01 0.866E+02   0.224E-02 0.844E-02 0.351E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.004980      0.003452      0.004169
      5.85174      4.41008      7.77832         0.007983     -0.001130      0.002580
      7.23227      0.58482      2.05292        -0.009264      0.001341      0.002115
      1.49040      7.06570      7.77832         0.008511      0.000458      0.002296
      1.17849      1.78907      2.03720        -0.001062      0.007638      0.001994
      7.54419      5.86146      7.76259         0.001278     -0.006545      0.002625
      5.53982      2.03619      2.03720        -0.004451     -0.001559      0.003799
      3.18285      5.61433      7.76259         0.002593      0.006101      0.001438
      3.88750      5.58035      0.47905        -0.003865      0.001575     -0.003695
      4.83517      2.07017      6.20445        -0.000008      0.001276     -0.003539
      8.24884      5.89543      0.47905         0.000167     -0.001377     -0.002241
      0.47384      1.75509      6.20445         0.002203      0.001718     -0.001650
      2.19921      7.04183      0.44383         0.002382      0.001171     -0.001532
      6.52346      0.60869      6.16923        -0.003373      0.001983      0.001194
      6.56055      4.43396      0.44383         0.003129     -0.000833     -0.000682
      2.16213      3.21657      6.16923        -0.002331      0.000271     -0.002034
      4.95944      4.94235      3.06032        -0.034882     -0.173105      0.120307
      3.76324      2.71567      8.78572        -0.001880      0.004229     -0.007050
      0.59810      6.54093      3.06032         0.001880      0.004573     -0.005677
      8.12457      1.10959      8.78572        -0.001957     -0.004313     -0.006318
      4.40000      4.87738      5.22096         0.001119     -0.038565     -0.000425
      4.32268      2.77314     10.94636        -0.000108      0.006043      0.002271
      0.03866      6.59841      5.22096        -0.000015      0.006088      0.003460
      8.68401      1.05212     10.94636         0.000138     -0.006100      0.001701
      2.37244      2.12406      1.73943         0.014085     -0.018933     -0.014557
      6.35023      5.52646      7.46483        -0.013565      0.016501     -0.013573
      6.73378      1.70120      1.73943         0.017706      0.015185     -0.014183
      1.98889      5.94933      7.46483        -0.014973     -0.015759     -0.013954
      2.81168      6.04831      0.95156        -0.004011     -0.009008      0.013735
      5.91099      1.60222      6.67695         0.008219      0.005098      0.012941
      7.17302      5.42748      0.95156        -0.006166      0.008797      0.015087
      1.54966      2.22304      6.67695         0.004796     -0.008303      0.013408
      4.70718      4.30298      4.13649         0.025046      0.182060     -0.105694
      4.01549      3.34754      9.86189         0.000966     -0.014255      0.005736
      0.34584      7.17281      4.13649        -0.000742     -0.014842      0.004800
      8.37683      0.47772      9.86189         0.000847      0.014381      0.005393
      2.98832      1.39735      1.17067        -0.001077      0.002182      0.001083
      5.73435      6.25318      6.89606         0.001036     -0.001930      0.001035
      7.34966      2.42791      1.17067        -0.001102     -0.002139      0.001062
      1.37301      5.22261      6.89606         0.000949      0.002170      0.001051
      2.37727      5.57205      1.85315         0.000668      0.001273     -0.000733
      6.34540      2.07847      7.57855        -0.000544     -0.001171     -0.000351
      6.73861      5.90374      1.85315         0.000058     -0.002210     -0.000996
      1.98406      1.74679      7.57855        -0.000249      0.001148     -0.000552
      4.76269      3.19589      4.11436         0.006052      0.012275     -0.025809
      3.95998      4.45464      9.83976         0.000205     -0.000940     -0.001139
      0.40136      0.62937      4.11436        -0.000194     -0.000991     -0.001194
      8.32132      7.02115      9.83976         0.000220      0.000920     -0.001185
      0.71609      4.85159      3.46300        -0.000727      0.002806      0.001222
      8.00658      2.79893      9.18840         0.000792     -0.002413      0.001428
      5.07743      6.62420      3.46300        -0.002534     -0.016403     -0.001971
      3.64524      1.02633      9.18840         0.000758      0.002210      0.001456
      0.74117      3.15247      3.13074        -0.002832      0.007507      0.007811
      7.98150      4.49805      8.85614         0.002899     -0.007662      0.007975
      5.10251      0.67279      3.13074        -0.003784     -0.009533      0.011376
      3.62016      6.97773      8.85614         0.002853      0.007656      0.007970
      1.38574      3.72703      4.60455        -0.003009      0.002628     -0.006876
      7.33694      3.92350     10.32994         0.002629     -0.002632     -0.006725
      5.74708      0.09823      4.60455        -0.005152     -0.002062     -0.009177
      2.97560      7.55229     10.32994         0.002617      0.002521     -0.006661
      7.95018      4.68042      4.99747         0.003490     -0.003606     -0.001851
      0.77249      2.97011     10.72287        -0.003621      0.003827     -0.001619
      3.58884      6.79537      4.99747         0.003011      0.005269     -0.002415
      5.13383      0.85515     10.72287        -0.003621     -0.003942     -0.001622
      8.13240      3.03149      5.17369        -0.000398      0.006652     -0.003807
      0.59027      4.61903     10.89909         0.000621     -0.006641     -0.003753
      3.77106      0.79377      5.17369        -0.001592     -0.008232     -0.003495
      4.95161      6.85675     10.89909         0.000532      0.006566     -0.003619
      0.63090      3.88174      3.88237         0.009009     -0.005499     -0.001564
      8.09177      3.76879      9.60776        -0.009146      0.005257     -0.001499
      4.99224      7.59405      3.88237         0.011715      0.026404      0.003914
      3.73043      0.05648      9.60776        -0.009220     -0.005264     -0.001354
      8.04581      3.79255      4.47702        -0.010651     -0.004521      0.003661
      0.67686      3.85797     10.20242         0.010581      0.004016      0.003504
      3.68447      0.03271      4.47702        -0.008600      0.004323      0.003987
      5.03820      7.61781     10.20242         0.010793     -0.004086      0.002960
      4.72373      3.82033      1.26521         0.002238      0.011542      0.006050
      3.99894      3.83020      6.99060        -0.001437     -0.001477      0.001903
      0.36239      0.00493      1.26521         0.000899     -0.001648     -0.001948
      8.36028      7.64559      6.99060        -0.000552      0.000537     -0.001776
 -----------------------------------------------------------------------------------
    total drift:                               -0.001889      0.002307     -0.158326


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62125921 eV

  energy  without entropy=     -482.63852765  energy(sigma->0) =     -482.62701535

 d Force =-0.4753252E-03[-0.156E-02, 0.609E-03]  d Energy =-0.4637427E-03-0.116E-04
 d Force = 0.2046863E+01[ 0.204E+01, 0.205E+01]  d Ewald  = 0.2046912E+01-0.493E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  20/ 66
  Displacement:        1/  2
  Total:              39/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.92: real time    0.92
     LOOP+:  cpu time   40.37: real time   45.11


----------------------------------------- Iteration   41(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.78: real time    4.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.86: real time    4.87

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.1038143E-03  (-0.9183695E-01)
 number of electron     312.0020620 magnetization 
 augmentation part       51.5888591 magnetization 

 Broyden mixing:
  rms(total) = 0.17084E-01    rms(broyden)= 0.16944E-01
  rms(prec ) = 0.19103E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10617.73394969
  -Hartree energ DENC   =    -10133.47036251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33977937
  PAW double counting   =     28137.58514422   -28898.71614190
  entropy T*S    EENTRO =         0.01723531
  eigenvalues    EBANDS =     -2545.03205921
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62115593 eV

  energy without entropy =     -482.63839125  energy(sigma->0) =     -482.62690104


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   41(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.59: real time    5.59
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.67: real time    5.68

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.3080659E-03  (-0.7276710E-03)
 number of electron     312.0020620 magnetization 
 augmentation part       51.5883857 magnetization 

 Broyden mixing:
  rms(total) = 0.90399E-02    rms(broyden)= 0.90294E-02
  rms(prec ) = 0.10457E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5982
  1.5982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10617.73394969
  -Hartree energ DENC   =    -10133.65703687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35080580
  PAW double counting   =     28141.83321717   -28902.96975822
  entropy T*S    EENTRO =         0.01725513
  eigenvalues    EBANDS =     -2544.85119578
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62146400 eV

  energy without entropy =     -482.63871912  energy(sigma->0) =     -482.62721571


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   41(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.64: real time    5.64
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.71: real time    5.73

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.1434315E-03  (-0.5655982E-04)
 number of electron     312.0020620 magnetization 
 augmentation part       51.5880772 magnetization 

 Broyden mixing:
  rms(total) = 0.27710E-02    rms(broyden)= 0.27672E-02
  rms(prec ) = 0.31308E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5137
  0.9898  2.0375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10617.73394969
  -Hartree energ DENC   =    -10133.76367495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35558045
  PAW double counting   =     28144.69643514   -28905.84857752
  entropy T*S    EENTRO =         0.01723982
  eigenvalues    EBANDS =     -2544.73357228
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62132057 eV

  energy without entropy =     -482.63856039  energy(sigma->0) =     -482.62706717


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   41(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.58: real time    5.59
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.66: real time    5.67

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) :-0.3339036E-05  (-0.1154376E-04)
 number of electron     312.0020620 magnetization 
 augmentation part       51.5881838 magnetization 

 Broyden mixing:
  rms(total) = 0.16438E-02    rms(broyden)= 0.16430E-02
  rms(prec ) = 0.18422E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5285
  2.2611  1.1622  1.1622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10617.73394969
  -Hartree energ DENC   =    -10133.76016556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35485109
  PAW double counting   =     28145.45747628   -28906.60865964
  entropy T*S    EENTRO =         0.01722157
  eigenvalues    EBANDS =     -2544.73729644
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62132391 eV

  energy without entropy =     -482.63854548  energy(sigma->0) =     -482.62706443


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   41(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.63: real time    5.64
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.70: real time    5.72

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.1731774E-05  (-0.1382070E-05)
 number of electron     312.0020620 magnetization 
 augmentation part       51.5881574 magnetization 

 Broyden mixing:
  rms(total) = 0.52010E-03    rms(broyden)= 0.51968E-03
  rms(prec ) = 0.60150E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4661
  2.4015  0.8999  1.2815  1.2815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10617.73394969
  -Hartree energ DENC   =    -10133.76433861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35494291
  PAW double counting   =     28146.04336865   -28907.19340475
  entropy T*S    EENTRO =         0.01721392
  eigenvalues    EBANDS =     -2544.73435308
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62132217 eV

  energy without entropy =     -482.63853609  energy(sigma->0) =     -482.62706015


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   41(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.58: real time    5.59
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.62: real time    5.64

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) :-0.2699244E-07  (-0.2094314E-06)
 number of electron     312.0020620 magnetization 
 augmentation part       51.5881574 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10617.73394969
  -Hartree energ DENC   =    -10133.76298758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35478449
  PAW double counting   =     28146.20258762   -28907.35243372
  entropy T*S    EENTRO =         0.01721382
  eigenvalues    EBANDS =     -2544.73573561
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62132220 eV

  energy without entropy =     -482.63853603  energy(sigma->0) =     -482.62706014


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8672
   2-  1s   -505.8685
   3-  1s   -505.8689
   4-  1s   -505.8691
   5-  1s   -506.0261
   6-  1s   -506.0265
   7-  1s   -506.0253
   8-  1s   -506.0266
   9-  1s   -506.0338
  10-  1s   -506.0307
  11-  1s   -506.0332
  12-  1s   -506.0316
  13-  1s   -506.1479
  14-  1s   -506.1468
  15-  1s   -506.1478
  16-  1s   -506.1462
  17-  1s   -505.9751
  18-  1s   -505.9736
  19-  1s   -505.9744
  20-  1s   -505.9739
  21-  1s   -505.9074
  22-  1s   -505.9162
  23-  1s   -505.9166
  24-  1s   -505.9163
  25-  1s   -267.2562
  26-  1s   -267.2565
  27-  1s   -267.2566
  28-  1s   -267.2569
  29-  1s   -267.3756
  30-  1s   -267.3731
  31-  1s   -267.3762
  32-  1s   -267.3735
  33-  1s   -267.2599
  34-  1s   -267.2749
  35-  1s   -267.2754
  36-  1s   -267.2751
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3139
  70-  1s   -378.3145
  71-  1s   -378.3259
  72-  1s   -378.3145
  73-  1s   -376.6133
  74-  1s   -376.6142
  75-  1s   -376.6165
  76-  1s   -376.6142
  77-  1s  -9518.5416  2s  -1151.9859  2p   -997.6361  3s   -123.5709  3p    -77.7683
     
  78-  1s  -9518.5421  2s  -1151.9861  2p   -997.6364  3s   -123.5704  3p    -77.7678
     
  79-  1s  -9518.5431  2s  -1151.9872  2p   -997.6374  3s   -123.5717  3p    -77.7690
     
  80-  1s  -9518.5433  2s  -1151.9873  2p   -997.6376  3s   -123.5717  3p    -77.7691
     

 E-fermi :  -0.6833     XC(G=0):  -8.6683     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0705      2.00000
      2     -22.0264      2.00000
      3     -21.9423      2.00000
      4     -21.9401      2.00000
      5     -21.8702      2.00000
      6     -21.8677      2.00000
      7     -21.8417      2.00000
      8     -21.8265      2.00000
      9     -21.8109      2.00000
     10     -21.7895      2.00000
     11     -21.7838      2.00000
     12     -21.7696      2.00000
     13     -20.0436      2.00000
     14     -20.0365      2.00000
     15     -20.0325      2.00000
     16     -20.0314      2.00000
     17     -19.8471      2.00000
     18     -19.7955      2.00000
     19     -19.6591      2.00000
     20     -19.6543      2.00000
     21     -19.6006      2.00000
     22     -19.5822      2.00000
     23     -19.5641      2.00000
     24     -19.5464      2.00000
     25     -19.5215      2.00000
     26     -19.4713      2.00000
     27     -19.4668      2.00000
     28     -19.4646      2.00000
     29     -14.4718      2.00000
     30     -14.4689      2.00000
     31     -14.4627      2.00000
     32     -14.4613      2.00000
     33      -9.9362      2.00000
     34      -9.8827      2.00000
     35      -9.8639      2.00000
     36      -9.8045      2.00000
     37      -9.7405      2.00000
     38      -9.6693      2.00000
     39      -9.5966      2.00000
     40      -9.5905      2.00000
     41      -9.2699      2.00000
     42      -9.1521      2.00000
     43      -9.1304      2.00000
     44      -9.0382      2.00000
     45      -8.5986      2.00000
     46      -8.5974      2.00000
     47      -8.5928      2.00000
     48      -8.5716      2.00000
     49      -8.5235      2.00000
     50      -8.5223      2.00000
     51      -8.2630      2.00000
     52      -8.2463      2.00000
     53      -8.2328      2.00000
     54      -8.2256      2.00000
     55      -7.8171      2.00000
     56      -7.6449      2.00000
     57      -7.6284      2.00000
     58      -7.6092      2.00000
     59      -7.5400      2.00000
     60      -7.4427      2.00000
     61      -7.4293      2.00000
     62      -7.4197      2.00000
     63      -7.3536      2.00000
     64      -7.3373      2.00000
     65      -7.1536      2.00000
     66      -7.1373      2.00000
     67      -7.1302      2.00000
     68      -7.0492      2.00000
     69      -6.8061      2.00000
     70      -6.7700      2.00000
     71      -6.7397      2.00000
     72      -6.7315      2.00000
     73      -6.6532      2.00000
     74      -6.5519      2.00000
     75      -6.4869      2.00000
     76      -6.3988      2.00000
     77      -6.2671      2.00000
     78      -6.2069      2.00000
     79      -6.1112      2.00000
     80      -6.0836      2.00000
     81      -6.0542      2.00000
     82      -5.9086      2.00000
     83      -5.7588      2.00000
     84      -5.7164      2.00000
     85      -5.6815      2.00000
     86      -5.5991      2.00000
     87      -5.5763      2.00000
     88      -5.5557      2.00000
     89      -5.4961      2.00000
     90      -5.4483      2.00000
     91      -5.4183      2.00000
     92      -5.4028      2.00000
     93      -5.3034      2.00000
     94      -5.2353      2.00000
     95      -5.1445      2.00000
     96      -5.0671      2.00000
     97      -4.9866      2.00000
     98      -4.9593      2.00000
     99      -4.8249      2.00000
    100      -4.7699      2.00000
    101      -4.7546      2.00000
    102      -4.6331      2.00000
    103      -4.5853      2.00000
    104      -4.5691      2.00000
    105      -4.5183      2.00000
    106      -4.4818      2.00000
    107      -4.4391      2.00000
    108      -4.4190      2.00000
    109      -4.2602      2.00000
    110      -4.2429      2.00000
    111      -4.2033      2.00000
    112      -4.1351      2.00000
    113      -4.0987      2.00000
    114      -3.8947      2.00000
    115      -3.7718      2.00000
    116      -3.7670      2.00000
    117      -3.7462      2.00000
    118      -3.3487      2.00000
    119      -2.9819      2.00000
    120      -2.8442      2.00000
    121      -2.8106      2.00000
    122      -2.7217      2.00000
    123      -2.6718      2.00000
    124      -2.6625      2.00000
    125      -2.5900      2.00000
    126      -2.5052      2.00000
    127      -2.4771      2.00000
    128      -2.4443      2.00000
    129      -2.3613      2.00000
    130      -2.3140      2.00000
    131      -2.2931      2.00000
    132      -2.2891      2.00000
    133      -2.2021      2.00000
    134      -2.1682      2.00000
    135      -2.1077      2.00000
    136      -2.0879      2.00000
    137      -2.0767      2.00000
    138      -2.0548      2.00000
    139      -1.8710      2.00000
    140      -1.8637      2.00000
    141      -1.8262      2.00000
    142      -1.6536      2.00000
    143      -1.6411      2.00000
    144      -1.6274      2.00000
    145      -1.3523      2.00000
    146      -1.3061      2.00000
    147      -1.3043      2.00000
    148      -1.2427      2.00000
    149      -1.2408      2.00000
    150      -1.2144      2.00000
    151      -1.1648      2.00000
    152      -1.0578      2.00000
    153      -1.0278      2.00001
    154      -0.8162      2.06798
    155      -0.7468      1.87037
    156      -0.6971      1.23204
    157       3.5928      0.00000
    158       3.6322      0.00000
    159       3.6945      0.00000
    160       3.7640      0.00000
    161       3.7836      0.00000
    162       3.8926      0.00000
    163       4.0244      0.00000
    164       4.0732      0.00000
    165       4.1159      0.00000
    166       4.1304      0.00000
    167       4.2137      0.00000
    168       4.3944      0.00000
    169       4.6204      0.00000
    170       5.1053      0.00000
    171       5.7010      0.00000
    172       5.8605      0.00000
    173       6.0735      0.00000
    174       6.1392      0.00000
    175       6.3195      0.00000
    176       6.3987      0.00000
    177       6.5809      0.00000
    178       6.5975      0.00000
    179       6.7153      0.00000
    180       6.7675      0.00000
    181       6.8687      0.00000
    182       7.1125      0.00000
    183       7.1324      0.00000
    184       7.4108      0.00000
    185       7.4684      0.00000
    186       7.6092      0.00000
    187       7.7288      0.00000
    188       7.7428      0.00000
    189       7.8670      0.00000
    190       7.9195      0.00000
    191       8.0115      0.00000
    192       8.2306      0.00000
    193       8.2323      0.00000
    194       8.2641      0.00000
    195       8.3176      0.00000
    196       8.4369      0.00000
    197       8.5586      0.00000
    198       8.7078      0.00000
    199       8.7352      0.00000
    200       8.7637      0.00000
    201       8.9234      0.00000
    202       9.0852      0.00000
    203       9.2590      0.00000
    204       9.2760      0.00000
    205       9.2801      0.00000
    206       9.3772      0.00000
    207       9.4422      0.00000
    208       9.5954      0.00000
    209       9.7443      0.00000
    210       9.7469      0.00000
    211       9.7593      0.00000
    212       9.9038      0.00000
    213       9.9974      0.00000
    214      10.1730      0.00000
    215      10.1785      0.00000
    216      10.1917      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0443      2.00000
      2     -22.0052      2.00000
      3     -21.9838      2.00000
      4     -21.9607      2.00000
      5     -21.8588      2.00000
      6     -21.8543      2.00000
      7     -21.8398      2.00000
      8     -21.8319      2.00000
      9     -21.8096      2.00000
     10     -21.8000      2.00000
     11     -21.7825      2.00000
     12     -21.7734      2.00000
     13     -20.0415      2.00000
     14     -20.0360      2.00000
     15     -20.0337      2.00000
     16     -20.0322      2.00000
     17     -19.8052      2.00000
     18     -19.7606      2.00000
     19     -19.7140      2.00000
     20     -19.6913      2.00000
     21     -19.5805      2.00000
     22     -19.5642      2.00000
     23     -19.5545      2.00000
     24     -19.5448      2.00000
     25     -19.5178      2.00000
     26     -19.4888      2.00000
     27     -19.4755      2.00000
     28     -19.4724      2.00000
     29     -14.4703      2.00000
     30     -14.4668      2.00000
     31     -14.4640      2.00000
     32     -14.4629      2.00000
     33      -9.9201      2.00000
     34      -9.8905      2.00000
     35      -9.8383      2.00000
     36      -9.8092      2.00000
     37      -9.7185      2.00000
     38      -9.6552      2.00000
     39      -9.6420      2.00000
     40      -9.6170      2.00000
     41      -9.2389      2.00000
     42      -9.1814      2.00000
     43      -9.0570      2.00000
     44      -9.0240      2.00000
     45      -8.6125      2.00000
     46      -8.6037      2.00000
     47      -8.5892      2.00000
     48      -8.5790      2.00000
     49      -8.4779      2.00000
     50      -8.4179      2.00000
     51      -8.3011      2.00000
     52      -8.2600      2.00000
     53      -8.2442      2.00000
     54      -8.1917      2.00000
     55      -8.1120      2.00000
     56      -7.9652      2.00000
     57      -7.5916      2.00000
     58      -7.5280      2.00000
     59      -7.4535      2.00000
     60      -7.4190      2.00000
     61      -7.4180      2.00000
     62      -7.3919      2.00000
     63      -7.3871      2.00000
     64      -7.3561      2.00000
     65      -7.1438      2.00000
     66      -7.1302      2.00000
     67      -7.0807      2.00000
     68      -7.0584      2.00000
     69      -6.7846      2.00000
     70      -6.7307      2.00000
     71      -6.6845      2.00000
     72      -6.6365      2.00000
     73      -6.5904      2.00000
     74      -6.5650      2.00000
     75      -6.4231      2.00000
     76      -6.3964      2.00000
     77      -6.3074      2.00000
     78      -6.2470      2.00000
     79      -6.2131      2.00000
     80      -6.1399      2.00000
     81      -5.9834      2.00000
     82      -5.8493      2.00000
     83      -5.8434      2.00000
     84      -5.7273      2.00000
     85      -5.6907      2.00000
     86      -5.6168      2.00000
     87      -5.5838      2.00000
     88      -5.5573      2.00000
     89      -5.5089      2.00000
     90      -5.4915      2.00000
     91      -5.4290      2.00000
     92      -5.4179      2.00000
     93      -5.1960      2.00000
     94      -5.1635      2.00000
     95      -5.1496      2.00000
     96      -5.0758      2.00000
     97      -4.8651      2.00000
     98      -4.8108      2.00000
     99      -4.7862      2.00000
    100      -4.6895      2.00000
    101      -4.6794      2.00000
    102      -4.6263      2.00000
    103      -4.6240      2.00000
    104      -4.5685      2.00000
    105      -4.5650      2.00000
    106      -4.5113      2.00000
    107      -4.4948      2.00000
    108      -4.4374      2.00000
    109      -4.2504      2.00000
    110      -4.2287      2.00000
    111      -4.1591      2.00000
    112      -4.1429      2.00000
    113      -4.1030      2.00000
    114      -4.0447      2.00000
    115      -4.0236      2.00000
    116      -3.9773      2.00000
    117      -3.6301      2.00000
    118      -3.2873      2.00000
    119      -3.2715      2.00000
    120      -3.1064      2.00000
    121      -2.6440      2.00000
    122      -2.6423      2.00000
    123      -2.5928      2.00000
    124      -2.5394      2.00000
    125      -2.4780      2.00000
    126      -2.4322      2.00000
    127      -2.4006      2.00000
    128      -2.3954      2.00000
    129      -2.3097      2.00000
    130      -2.2705      2.00000
    131      -2.2414      2.00000
    132      -2.2004      2.00000
    133      -2.1946      2.00000
    134      -2.1641      2.00000
    135      -2.1441      2.00000
    136      -2.1198      2.00000
    137      -2.0766      2.00000
    138      -2.0139      2.00000
    139      -1.9752      2.00000
    140      -1.8604      2.00000
    141      -1.8545      2.00000
    142      -1.7263      2.00000
    143      -1.6640      2.00000
    144      -1.6569      2.00000
    145      -1.3643      2.00000
    146      -1.2936      2.00000
    147      -1.2854      2.00000
    148      -1.2693      2.00000
    149      -1.1885      2.00000
    150      -1.1794      2.00000
    151      -1.0922      2.00000
    152      -1.0400      2.00001
    153      -0.9925      2.00011
    154      -0.9056      2.00728
    155      -0.8509      2.03921
    156      -0.8220      2.06445
    157       3.6038      0.00000
    158       3.6758      0.00000
    159       3.7490      0.00000
    160       3.8155      0.00000
    161       3.8492      0.00000
    162       3.8741      0.00000
    163       3.9509      0.00000
    164       3.9866      0.00000
    165       4.0958      0.00000
    166       4.1555      0.00000
    167       4.2230      0.00000
    168       4.3368      0.00000
    169       4.8241      0.00000
    170       5.2868      0.00000
    171       5.2954      0.00000
    172       5.6496      0.00000
    173       6.0301      0.00000
    174       6.0910      0.00000
    175       6.2619      0.00000
    176       6.3024      0.00000
    177       6.5868      0.00000
    178       6.6055      0.00000
    179       6.7468      0.00000
    180       6.8542      0.00000
    181       6.9328      0.00000
    182       7.0517      0.00000
    183       7.1397      0.00000
    184       7.2965      0.00000
    185       7.4424      0.00000
    186       7.5833      0.00000
    187       7.6250      0.00000
    188       7.8722      0.00000
    189       7.9644      0.00000
    190       7.9943      0.00000
    191       8.1619      0.00000
    192       8.1973      0.00000
    193       8.3442      0.00000
    194       8.4203      0.00000
    195       8.4638      0.00000
    196       8.5279      0.00000
    197       8.6290      0.00000
    198       8.7014      0.00000
    199       8.7912      0.00000
    200       8.9022      0.00000
    201       9.0017      0.00000
    202       9.1240      0.00000
    203       9.1599      0.00000
    204       9.2233      0.00000
    205       9.2461      0.00000
    206       9.2967      0.00000
    207       9.3227      0.00000
    208       9.5381      0.00000
    209       9.6527      0.00000
    210       9.7182      0.00000
    211       9.9614      0.00000
    212      10.0202      0.00000
    213      10.0667      0.00000
    214      10.1002      0.00000
    215      10.1429      0.00000
    216      10.1608      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0399      2.00000
      2     -22.0121      2.00000
      3     -21.9334      2.00000
      4     -21.9312      2.00000
      5     -21.9033      2.00000
      6     -21.8935      2.00000
      7     -21.8326      2.00000
      8     -21.8291      2.00000
      9     -21.8105      2.00000
     10     -21.7988      2.00000
     11     -21.7889      2.00000
     12     -21.7752      2.00000
     13     -20.0397      2.00000
     14     -20.0345      2.00000
     15     -20.0323      2.00000
     16     -20.0318      2.00000
     17     -19.8146      2.00000
     18     -19.7784      2.00000
     19     -19.6580      2.00000
     20     -19.6466      2.00000
     21     -19.6391      2.00000
     22     -19.6325      2.00000
     23     -19.5442      2.00000
     24     -19.5315      2.00000
     25     -19.5034      2.00000
     26     -19.4780      2.00000
     27     -19.4732      2.00000
     28     -19.4719      2.00000
     29     -14.4702      2.00000
     30     -14.4669      2.00000
     31     -14.4638      2.00000
     32     -14.4630      2.00000
     33      -9.8446      2.00000
     34      -9.7938      2.00000
     35      -9.7739      2.00000
     36      -9.7060      2.00000
     37      -9.6736      2.00000
     38      -9.6368      2.00000
     39      -9.5714      2.00000
     40      -9.5260      2.00000
     41      -9.4218      2.00000
     42      -9.2910      2.00000
     43      -9.2446      2.00000
     44      -9.2040      2.00000
     45      -8.7089      2.00000
     46      -8.6977      2.00000
     47      -8.5786      2.00000
     48      -8.5754      2.00000
     49      -8.4448      2.00000
     50      -8.4298      2.00000
     51      -8.2645      2.00000
     52      -8.2598      2.00000
     53      -8.2133      2.00000
     54      -8.1845      2.00000
     55      -8.0545      2.00000
     56      -7.9386      2.00000
     57      -7.5542      2.00000
     58      -7.5181      2.00000
     59      -7.4890      2.00000
     60      -7.4623      2.00000
     61      -7.4242      2.00000
     62      -7.3805      2.00000
     63      -7.3606      2.00000
     64      -7.3436      2.00000
     65      -7.1030      2.00000
     66      -7.1000      2.00000
     67      -7.0728      2.00000
     68      -7.0385      2.00000
     69      -6.7328      2.00000
     70      -6.6758      2.00000
     71      -6.6716      2.00000
     72      -6.6232      2.00000
     73      -6.5955      2.00000
     74      -6.5843      2.00000
     75      -6.4909      2.00000
     76      -6.4871      2.00000
     77      -6.3052      2.00000
     78      -6.3014      2.00000
     79      -6.2254      2.00000
     80      -6.2192      2.00000
     81      -6.0032      2.00000
     82      -5.9208      2.00000
     83      -5.7789      2.00000
     84      -5.7517      2.00000
     85      -5.6546      2.00000
     86      -5.5941      2.00000
     87      -5.5802      2.00000
     88      -5.5470      2.00000
     89      -5.5118      2.00000
     90      -5.4603      2.00000
     91      -5.4119      2.00000
     92      -5.3741      2.00000
     93      -5.2145      2.00000
     94      -5.1978      2.00000
     95      -5.1022      2.00000
     96      -5.0985      2.00000
     97      -4.8519      2.00000
     98      -4.8305      2.00000
     99      -4.7712      2.00000
    100      -4.7231      2.00000
    101      -4.6764      2.00000
    102      -4.6627      2.00000
    103      -4.6121      2.00000
    104      -4.5612      2.00000
    105      -4.5478      2.00000
    106      -4.5123      2.00000
    107      -4.4850      2.00000
    108      -4.4491      2.00000
    109      -4.2613      2.00000
    110      -4.2403      2.00000
    111      -4.2057      2.00000
    112      -4.2021      2.00000
    113      -4.1591      2.00000
    114      -4.0601      2.00000
    115      -4.0581      2.00000
    116      -4.0016      2.00000
    117      -3.4905      2.00000
    118      -3.2124      2.00000
    119      -3.0640      2.00000
    120      -2.9914      2.00000
    121      -2.6187      2.00000
    122      -2.6133      2.00000
    123      -2.5436      2.00000
    124      -2.5340      2.00000
    125      -2.4459      2.00000
    126      -2.4224      2.00000
    127      -2.4090      2.00000
    128      -2.3028      2.00000
    129      -2.3017      2.00000
    130      -2.2638      2.00000
    131      -2.2499      2.00000
    132      -2.1935      2.00000
    133      -2.1839      2.00000
    134      -2.1649      2.00000
    135      -2.1172      2.00000
    136      -2.1054      2.00000
    137      -2.0179      2.00000
    138      -2.0150      2.00000
    139      -1.9466      2.00000
    140      -1.9211      2.00000
    141      -1.8354      2.00000
    142      -1.8170      2.00000
    143      -1.7735      2.00000
    144      -1.7206      2.00000
    145      -1.4761      2.00000
    146      -1.4467      2.00000
    147      -1.2743      2.00000
    148      -1.2677      2.00000
    149      -1.1782      2.00000
    150      -1.1451      2.00000
    151      -1.0645      2.00000
    152      -1.0280      2.00001
    153      -1.0070      2.00005
    154      -0.8858      2.01471
    155      -0.8637      2.02852
    156      -0.8230      2.06373
    157       3.5486      0.00000
    158       3.5734      0.00000
    159       3.7226      0.00000
    160       3.7621      0.00000
    161       3.8046      0.00000
    162       3.8628      0.00000
    163       3.9259      0.00000
    164       3.9621      0.00000
    165       4.1972      0.00000
    166       4.2094      0.00000
    167       4.2927      0.00000
    168       4.3694      0.00000
    169       4.9113      0.00000
    170       5.3503      0.00000
    171       5.5836      0.00000
    172       5.7679      0.00000
    173       6.0288      0.00000
    174       6.1447      0.00000
    175       6.1573      0.00000
    176       6.3165      0.00000
    177       6.3374      0.00000
    178       6.4102      0.00000
    179       6.5732      0.00000
    180       6.7097      0.00000
    181       6.9493      0.00000
    182       6.9757      0.00000
    183       7.1229      0.00000
    184       7.1959      0.00000
    185       7.6630      0.00000
    186       7.6820      0.00000
    187       7.8115      0.00000
    188       7.9206      0.00000
    189       7.9331      0.00000
    190       8.0566      0.00000
    191       8.0917      0.00000
    192       8.1272      0.00000
    193       8.2214      0.00000
    194       8.2391      0.00000
    195       8.3929      0.00000
    196       8.5061      0.00000
    197       8.5410      0.00000
    198       8.6653      0.00000
    199       8.8114      0.00000
    200       8.8970      0.00000
    201       8.9005      0.00000
    202       9.0835      0.00000
    203       9.1811      0.00000
    204       9.2039      0.00000
    205       9.2528      0.00000
    206       9.4716      0.00000
    207       9.5546      0.00000
    208       9.6826      0.00000
    209       9.7488      0.00000
    210       9.8045      0.00000
    211       9.8834      0.00000
    212       9.9208      0.00000
    213       9.9894      0.00000
    214      10.0888      0.00000
    215      10.1253      0.00000
    216      10.2163      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0181      2.00000
      2     -21.9941      2.00000
      3     -21.9671      2.00000
      4     -21.9528      2.00000
      5     -21.8805      2.00000
      6     -21.8764      2.00000
      7     -21.8443      2.00000
      8     -21.8389      2.00000
      9     -21.8149      2.00000
     10     -21.8030      2.00000
     11     -21.7856      2.00000
     12     -21.7780      2.00000
     13     -20.0392      2.00000
     14     -20.0340      2.00000
     15     -20.0327      2.00000
     16     -20.0318      2.00000
     17     -19.7797      2.00000
     18     -19.7497      2.00000
     19     -19.7016      2.00000
     20     -19.6830      2.00000
     21     -19.6052      2.00000
     22     -19.6021      2.00000
     23     -19.5530      2.00000
     24     -19.5468      2.00000
     25     -19.5102      2.00000
     26     -19.5004      2.00000
     27     -19.4713      2.00000
     28     -19.4647      2.00000
     29     -14.4696      2.00000
     30     -14.4658      2.00000
     31     -14.4642      2.00000
     32     -14.4637      2.00000
     33      -9.8350      2.00000
     34      -9.8046      2.00000
     35      -9.7554      2.00000
     36      -9.7154      2.00000
     37      -9.6372      2.00000
     38      -9.6253      2.00000
     39      -9.5838      2.00000
     40      -9.5582      2.00000
     41      -9.3843      2.00000
     42      -9.2983      2.00000
     43      -9.2650      2.00000
     44      -9.2201      2.00000
     45      -8.7205      2.00000
     46      -8.7063      2.00000
     47      -8.5856      2.00000
     48      -8.5761      2.00000
     49      -8.4117      2.00000
     50      -8.3608      2.00000
     51      -8.3035      2.00000
     52      -8.2773      2.00000
     53      -8.2110      2.00000
     54      -8.1368      2.00000
     55      -8.1141      2.00000
     56      -7.9874      2.00000
     57      -7.5387      2.00000
     58      -7.5203      2.00000
     59      -7.4928      2.00000
     60      -7.4695      2.00000
     61      -7.3996      2.00000
     62      -7.3770      2.00000
     63      -7.3653      2.00000
     64      -7.3451      2.00000
     65      -7.0995      2.00000
     66      -7.0910      2.00000
     67      -7.0761      2.00000
     68      -7.0484      2.00000
     69      -6.7528      2.00000
     70      -6.6900      2.00000
     71      -6.6782      2.00000
     72      -6.6459      2.00000
     73      -6.5752      2.00000
     74      -6.5551      2.00000
     75      -6.4771      2.00000
     76      -6.4311      2.00000
     77      -6.3238      2.00000
     78      -6.3091      2.00000
     79      -6.2453      2.00000
     80      -6.2026      2.00000
     81      -5.9896      2.00000
     82      -5.9269      2.00000
     83      -5.8121      2.00000
     84      -5.7790      2.00000
     85      -5.6420      2.00000
     86      -5.6097      2.00000
     87      -5.5741      2.00000
     88      -5.5400      2.00000
     89      -5.5040      2.00000
     90      -5.4850      2.00000
     91      -5.4172      2.00000
     92      -5.3660      2.00000
     93      -5.2248      2.00000
     94      -5.1656      2.00000
     95      -5.1211      2.00000
     96      -5.1067      2.00000
     97      -4.8883      2.00000
     98      -4.8296      2.00000
     99      -4.7764      2.00000
    100      -4.7388      2.00000
    101      -4.6964      2.00000
    102      -4.6693      2.00000
    103      -4.6248      2.00000
    104      -4.6129      2.00000
    105      -4.5832      2.00000
    106      -4.5137      2.00000
    107      -4.4625      2.00000
    108      -4.4261      2.00000
    109      -4.2656      2.00000
    110      -4.2479      2.00000
    111      -4.2404      2.00000
    112      -4.2163      2.00000
    113      -4.1144      2.00000
    114      -4.0407      2.00000
    115      -4.0102      2.00000
    116      -3.8808      2.00000
    117      -3.3343      2.00000
    118      -3.1308      2.00000
    119      -2.9350      2.00000
    120      -2.8814      2.00000
    121      -2.8046      2.00000
    122      -2.7641      2.00000
    123      -2.6228      2.00000
    124      -2.5356      2.00000
    125      -2.4778      2.00000
    126      -2.4229      2.00000
    127      -2.3658      2.00000
    128      -2.3340      2.00000
    129      -2.2975      2.00000
    130      -2.2728      2.00000
    131      -2.2437      2.00000
    132      -2.2121      2.00000
    133      -2.1737      2.00000
    134      -2.1134      2.00000
    135      -2.0788      2.00000
    136      -2.0484      2.00000
    137      -2.0126      2.00000
    138      -1.9920      2.00000
    139      -1.9607      2.00000
    140      -1.9285      2.00000
    141      -1.8615      2.00000
    142      -1.7982      2.00000
    143      -1.7546      2.00000
    144      -1.7376      2.00000
    145      -1.4819      2.00000
    146      -1.4478      2.00000
    147      -1.3477      2.00000
    148      -1.2883      2.00000
    149      -1.2327      2.00000
    150      -1.1687      2.00000
    151      -1.1345      2.00000
    152      -1.1051      2.00000
    153      -0.9552      2.00082
    154      -0.8918      2.01202
    155      -0.8308      2.05748
    156      -0.7749      2.02814
    157       3.5967      0.00000
    158       3.6406      0.00000
    159       3.7028      0.00000
    160       3.7629      0.00000
    161       3.8290      0.00000
    162       3.8771      0.00000
    163       3.9078      0.00000
    164       3.9493      0.00000
    165       4.1312      0.00000
    166       4.2211      0.00000
    167       4.2631      0.00000
    168       4.3333      0.00000
    169       5.0687      0.00000
    170       5.4351      0.00000
    171       5.5039      0.00000
    172       5.7121      0.00000
    173       5.8472      0.00000
    174       5.9913      0.00000
    175       6.0463      0.00000
    176       6.1667      0.00000
    177       6.3457      0.00000
    178       6.3966      0.00000
    179       6.4614      0.00000
    180       6.6034      0.00000
    181       7.0558      0.00000
    182       7.1071      0.00000
    183       7.2678      0.00000
    184       7.3403      0.00000
    185       7.6648      0.00000
    186       7.7630      0.00000
    187       7.8536      0.00000
    188       7.9507      0.00000
    189       8.0353      0.00000
    190       8.0699      0.00000
    191       8.1395      0.00000
    192       8.2209      0.00000
    193       8.3406      0.00000
    194       8.3684      0.00000
    195       8.4280      0.00000
    196       8.4791      0.00000
    197       8.6127      0.00000
    198       8.6634      0.00000
    199       8.8269      0.00000
    200       8.9424      0.00000
    201       9.0510      0.00000
    202       9.1142      0.00000
    203       9.1669      0.00000
    204       9.2744      0.00000
    205       9.3036      0.00000
    206       9.4114      0.00000
    207       9.5106      0.00000
    208       9.5722      0.00000
    209       9.6604      0.00000
    210       9.7450      0.00000
    211       9.8142      0.00000
    212       9.8997      0.00000
    213       9.9848      0.00000
    214      10.0334      0.00000
    215      10.1079      0.00000
    216      10.1516      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0443      2.00000
      2     -22.0052      2.00000
      3     -21.9838      2.00000
      4     -21.9608      2.00000
      5     -21.8585      2.00000
      6     -21.8546      2.00000
      7     -21.8402      2.00000
      8     -21.8313      2.00000
      9     -21.8098      2.00000
     10     -21.8001      2.00000
     11     -21.7825      2.00000
     12     -21.7733      2.00000
     13     -20.0413      2.00000
     14     -20.0363      2.00000
     15     -20.0336      2.00000
     16     -20.0321      2.00000
     17     -19.8051      2.00000
     18     -19.7607      2.00000
     19     -19.7142      2.00000
     20     -19.6912      2.00000
     21     -19.5805      2.00000
     22     -19.5643      2.00000
     23     -19.5543      2.00000
     24     -19.5449      2.00000
     25     -19.5177      2.00000
     26     -19.4888      2.00000
     27     -19.4756      2.00000
     28     -19.4724      2.00000
     29     -14.4703      2.00000
     30     -14.4669      2.00000
     31     -14.4640      2.00000
     32     -14.4629      2.00000
     33      -9.9202      2.00000
     34      -9.8905      2.00000
     35      -9.8384      2.00000
     36      -9.8092      2.00000
     37      -9.7185      2.00000
     38      -9.6552      2.00000
     39      -9.6423      2.00000
     40      -9.6166      2.00000
     41      -9.2391      2.00000
     42      -9.1810      2.00000
     43      -9.0574      2.00000
     44      -9.0237      2.00000
     45      -8.6125      2.00000
     46      -8.6040      2.00000
     47      -8.5892      2.00000
     48      -8.5789      2.00000
     49      -8.4781      2.00000
     50      -8.4176      2.00000
     51      -8.3010      2.00000
     52      -8.2602      2.00000
     53      -8.2443      2.00000
     54      -8.1915      2.00000
     55      -8.1116      2.00000
     56      -7.9656      2.00000
     57      -7.5915      2.00000
     58      -7.5283      2.00000
     59      -7.4525      2.00000
     60      -7.4199      2.00000
     61      -7.4183      2.00000
     62      -7.3920      2.00000
     63      -7.3868      2.00000
     64      -7.3559      2.00000
     65      -7.1434      2.00000
     66      -7.1305      2.00000
     67      -7.0813      2.00000
     68      -7.0580      2.00000
     69      -6.7846      2.00000
     70      -6.7308      2.00000
     71      -6.6842      2.00000
     72      -6.6372      2.00000
     73      -6.5904      2.00000
     74      -6.5641      2.00000
     75      -6.4240      2.00000
     76      -6.3956      2.00000
     77      -6.3062      2.00000
     78      -6.2484      2.00000
     79      -6.2138      2.00000
     80      -6.1394      2.00000
     81      -5.9834      2.00000
     82      -5.8493      2.00000
     83      -5.8434      2.00000
     84      -5.7271      2.00000
     85      -5.6909      2.00000
     86      -5.6163      2.00000
     87      -5.5834      2.00000
     88      -5.5574      2.00000
     89      -5.5090      2.00000
     90      -5.4922      2.00000
     91      -5.4291      2.00000
     92      -5.4175      2.00000
     93      -5.1972      2.00000
     94      -5.1620      2.00000
     95      -5.1496      2.00000
     96      -5.0762      2.00000
     97      -4.8647      2.00000
     98      -4.8113      2.00000
     99      -4.7858      2.00000
    100      -4.6900      2.00000
    101      -4.6793      2.00000
    102      -4.6263      2.00000
    103      -4.6242      2.00000
    104      -4.5684      2.00000
    105      -4.5648      2.00000
    106      -4.5114      2.00000
    107      -4.4948      2.00000
    108      -4.4374      2.00000
    109      -4.2503      2.00000
    110      -4.2287      2.00000
    111      -4.1588      2.00000
    112      -4.1432      2.00000
    113      -4.1030      2.00000
    114      -4.0446      2.00000
    115      -4.0237      2.00000
    116      -3.9774      2.00000
    117      -3.6300      2.00000
    118      -3.2876      2.00000
    119      -3.2718      2.00000
    120      -3.1060      2.00000
    121      -2.6452      2.00000
    122      -2.6414      2.00000
    123      -2.5909      2.00000
    124      -2.5406      2.00000
    125      -2.4785      2.00000
    126      -2.4316      2.00000
    127      -2.3995      2.00000
    128      -2.3962      2.00000
    129      -2.3104      2.00000
    130      -2.2700      2.00000
    131      -2.2409      2.00000
    132      -2.2009      2.00000
    133      -2.1942      2.00000
    134      -2.1647      2.00000
    135      -2.1447      2.00000
    136      -2.1201      2.00000
    137      -2.0770      2.00000
    138      -2.0137      2.00000
    139      -1.9757      2.00000
    140      -1.8583      2.00000
    141      -1.8547      2.00000
    142      -1.7263      2.00000
    143      -1.6628      2.00000
    144      -1.6584      2.00000
    145      -1.3644      2.00000
    146      -1.2927      2.00000
    147      -1.2857      2.00000
    148      -1.2704      2.00000
    149      -1.1875      2.00000
    150      -1.1800      2.00000
    151      -1.0921      2.00000
    152      -1.0398      2.00001
    153      -0.9928      2.00011
    154      -0.9055      2.00730
    155      -0.8509      2.03916
    156      -0.8219      2.06449
    157       3.6039      0.00000
    158       3.6759      0.00000
    159       3.7485      0.00000
    160       3.8161      0.00000
    161       3.8492      0.00000
    162       3.8736      0.00000
    163       3.9517      0.00000
    164       3.9861      0.00000
    165       4.0952      0.00000
    166       4.1556      0.00000
    167       4.2236      0.00000
    168       4.3367      0.00000
    169       4.8241      0.00000
    170       5.2869      0.00000
    171       5.2954      0.00000
    172       5.6488      0.00000
    173       6.0292      0.00000
    174       6.0920      0.00000
    175       6.2626      0.00000
    176       6.3030      0.00000
    177       6.5873      0.00000
    178       6.6043      0.00000
    179       6.7465      0.00000
    180       6.8542      0.00000
    181       6.9332      0.00000
    182       7.0515      0.00000
    183       7.1392      0.00000
    184       7.2968      0.00000
    185       7.4421      0.00000
    186       7.5833      0.00000
    187       7.6252      0.00000
    188       7.8734      0.00000
    189       7.9632      0.00000
    190       7.9941      0.00000
    191       8.1621      0.00000
    192       8.1979      0.00000
    193       8.3439      0.00000
    194       8.4209      0.00000
    195       8.4649      0.00000
    196       8.5271      0.00000
    197       8.6282      0.00000
    198       8.7013      0.00000
    199       8.7917      0.00000
    200       8.9015      0.00000
    201       8.9994      0.00000
    202       9.1246      0.00000
    203       9.1616      0.00000
    204       9.2236      0.00000
    205       9.2461      0.00000
    206       9.2981      0.00000
    207       9.3228      0.00000
    208       9.5378      0.00000
    209       9.6512      0.00000
    210       9.7175      0.00000
    211       9.9638      0.00000
    212      10.0212      0.00000
    213      10.0664      0.00000
    214      10.0989      0.00000
    215      10.1433      0.00000
    216      10.1583      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0182      2.00000
      2     -21.9940      2.00000
      3     -21.9669      2.00000
      4     -21.9528      2.00000
      5     -21.8815      2.00000
      6     -21.8760      2.00000
      7     -21.8439      2.00000
      8     -21.8378      2.00000
      9     -21.8162      2.00000
     10     -21.8025      2.00000
     11     -21.7870      2.00000
     12     -21.7767      2.00000
     13     -20.0390      2.00000
     14     -20.0341      2.00000
     15     -20.0328      2.00000
     16     -20.0317      2.00000
     17     -19.7797      2.00000
     18     -19.7496      2.00000
     19     -19.7017      2.00000
     20     -19.6829      2.00000
     21     -19.6051      2.00000
     22     -19.6022      2.00000
     23     -19.5533      2.00000
     24     -19.5467      2.00000
     25     -19.5092      2.00000
     26     -19.5011      2.00000
     27     -19.4703      2.00000
     28     -19.4657      2.00000
     29     -14.4696      2.00000
     30     -14.4658      2.00000
     31     -14.4642      2.00000
     32     -14.4637      2.00000
     33      -9.8352      2.00000
     34      -9.8041      2.00000
     35      -9.7557      2.00000
     36      -9.7155      2.00000
     37      -9.6377      2.00000
     38      -9.6255      2.00000
     39      -9.5822      2.00000
     40      -9.5589      2.00000
     41      -9.3846      2.00000
     42      -9.2983      2.00000
     43      -9.2646      2.00000
     44      -9.2204      2.00000
     45      -8.7179      2.00000
     46      -8.7089      2.00000
     47      -8.5844      2.00000
     48      -8.5775      2.00000
     49      -8.4118      2.00000
     50      -8.3601      2.00000
     51      -8.3039      2.00000
     52      -8.2774      2.00000
     53      -8.2124      2.00000
     54      -8.1353      2.00000
     55      -8.1135      2.00000
     56      -7.9877      2.00000
     57      -7.5386      2.00000
     58      -7.5197      2.00000
     59      -7.4936      2.00000
     60      -7.4699      2.00000
     61      -7.4001      2.00000
     62      -7.3767      2.00000
     63      -7.3638      2.00000
     64      -7.3466      2.00000
     65      -7.0986      2.00000
     66      -7.0914      2.00000
     67      -7.0758      2.00000
     68      -7.0487      2.00000
     69      -6.7533      2.00000
     70      -6.6893      2.00000
     71      -6.6780      2.00000
     72      -6.6454      2.00000
     73      -6.5764      2.00000
     74      -6.5554      2.00000
     75      -6.4774      2.00000
     76      -6.4313      2.00000
     77      -6.3226      2.00000
     78      -6.3090      2.00000
     79      -6.2452      2.00000
     80      -6.2024      2.00000
     81      -5.9895      2.00000
     82      -5.9271      2.00000
     83      -5.8118      2.00000
     84      -5.7795      2.00000
     85      -5.6417      2.00000
     86      -5.6095      2.00000
     87      -5.5743      2.00000
     88      -5.5399      2.00000
     89      -5.5036      2.00000
     90      -5.4855      2.00000
     91      -5.4175      2.00000
     92      -5.3658      2.00000
     93      -5.2259      2.00000
     94      -5.1661      2.00000
     95      -5.1203      2.00000
     96      -5.1060      2.00000
     97      -4.8881      2.00000
     98      -4.8301      2.00000
     99      -4.7762      2.00000
    100      -4.7383      2.00000
    101      -4.6965      2.00000
    102      -4.6689      2.00000
    103      -4.6255      2.00000
    104      -4.6127      2.00000
    105      -4.5835      2.00000
    106      -4.5135      2.00000
    107      -4.4627      2.00000
    108      -4.4259      2.00000
    109      -4.2655      2.00000
    110      -4.2477      2.00000
    111      -4.2403      2.00000
    112      -4.2162      2.00000
    113      -4.1150      2.00000
    114      -4.0408      2.00000
    115      -4.0103      2.00000
    116      -3.8806      2.00000
    117      -3.3341      2.00000
    118      -3.1308      2.00000
    119      -2.9354      2.00000
    120      -2.8809      2.00000
    121      -2.8048      2.00000
    122      -2.7639      2.00000
    123      -2.6226      2.00000
    124      -2.5358      2.00000
    125      -2.4782      2.00000
    126      -2.4230      2.00000
    127      -2.3658      2.00000
    128      -2.3325      2.00000
    129      -2.2977      2.00000
    130      -2.2737      2.00000
    131      -2.2434      2.00000
    132      -2.2126      2.00000
    133      -2.1748      2.00000
    134      -2.1125      2.00000
    135      -2.0785      2.00000
    136      -2.0490      2.00000
    137      -2.0132      2.00000
    138      -1.9907      2.00000
    139      -1.9606      2.00000
    140      -1.9281      2.00000
    141      -1.8616      2.00000
    142      -1.8005      2.00000
    143      -1.7533      2.00000
    144      -1.7371      2.00000
    145      -1.4822      2.00000
    146      -1.4481      2.00000
    147      -1.3464      2.00000
    148      -1.2879      2.00000
    149      -1.2337      2.00000
    150      -1.1689      2.00000
    151      -1.1340      2.00000
    152      -1.1053      2.00000
    153      -0.9558      2.00080
    154      -0.8916      2.01208
    155      -0.8307      2.05753
    156      -0.7747      2.02769
    157       3.5959      0.00000
    158       3.6423      0.00000
    159       3.7025      0.00000
    160       3.7627      0.00000
    161       3.8260      0.00000
    162       3.8813      0.00000
    163       3.9048      0.00000
    164       3.9513      0.00000
    165       4.1319      0.00000
    166       4.2151      0.00000
    167       4.2692      0.00000
    168       4.3321      0.00000
    169       5.0682      0.00000
    170       5.4361      0.00000
    171       5.5037      0.00000
    172       5.7119      0.00000
    173       5.8475      0.00000
    174       5.9908      0.00000
    175       6.0462      0.00000
    176       6.1654      0.00000
    177       6.3467      0.00000
    178       6.3974      0.00000
    179       6.4608      0.00000
    180       6.6045      0.00000
    181       7.0563      0.00000
    182       7.1054      0.00000
    183       7.2683      0.00000
    184       7.3405      0.00000
    185       7.6641      0.00000
    186       7.7629      0.00000
    187       7.8531      0.00000
    188       7.9507      0.00000
    189       8.0364      0.00000
    190       8.0677      0.00000
    191       8.1405      0.00000
    192       8.2205      0.00000
    193       8.3416      0.00000
    194       8.3696      0.00000
    195       8.4288      0.00000
    196       8.4787      0.00000
    197       8.6120      0.00000
    198       8.6651      0.00000
    199       8.8252      0.00000
    200       8.9428      0.00000
    201       9.0502      0.00000
    202       9.1133      0.00000
    203       9.1674      0.00000
    204       9.2747      0.00000
    205       9.3037      0.00000
    206       9.4125      0.00000
    207       9.5091      0.00000
    208       9.5707      0.00000
    209       9.6615      0.00000
    210       9.7464      0.00000
    211       9.8159      0.00000
    212       9.9000      0.00000
    213       9.9843      0.00000
    214      10.0331      0.00000
    215      10.1078      0.00000
    216      10.1493      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0397      2.00000
      2     -22.0125      2.00000
      3     -21.9334      2.00000
      4     -21.9312      2.00000
      5     -21.9004      2.00000
      6     -21.8956      2.00000
      7     -21.8385      2.00000
      8     -21.8248      2.00000
      9     -21.8073      2.00000
     10     -21.8005      2.00000
     11     -21.7891      2.00000
     12     -21.7755      2.00000
     13     -20.0396      2.00000
     14     -20.0349      2.00000
     15     -20.0321      2.00000
     16     -20.0318      2.00000
     17     -19.8142      2.00000
     18     -19.7792      2.00000
     19     -19.6558      2.00000
     20     -19.6471      2.00000
     21     -19.6377      2.00000
     22     -19.6348      2.00000
     23     -19.5450      2.00000
     24     -19.5335      2.00000
     25     -19.4988      2.00000
     26     -19.4797      2.00000
     27     -19.4733      2.00000
     28     -19.4721      2.00000
     29     -14.4702      2.00000
     30     -14.4669      2.00000
     31     -14.4638      2.00000
     32     -14.4630      2.00000
     33      -9.8444      2.00000
     34      -9.7945      2.00000
     35      -9.7741      2.00000
     36      -9.7052      2.00000
     37      -9.6734      2.00000
     38      -9.6361      2.00000
     39      -9.5730      2.00000
     40      -9.5255      2.00000
     41      -9.4216      2.00000
     42      -9.2914      2.00000
     43      -9.2445      2.00000
     44      -9.2037      2.00000
     45      -8.7083      2.00000
     46      -8.6980      2.00000
     47      -8.5789      2.00000
     48      -8.5754      2.00000
     49      -8.4452      2.00000
     50      -8.4295      2.00000
     51      -8.2659      2.00000
     52      -8.2587      2.00000
     53      -8.2122      2.00000
     54      -8.1852      2.00000
     55      -8.0548      2.00000
     56      -7.9384      2.00000
     57      -7.5541      2.00000
     58      -7.5182      2.00000
     59      -7.4890      2.00000
     60      -7.4622      2.00000
     61      -7.4242      2.00000
     62      -7.3811      2.00000
     63      -7.3598      2.00000
     64      -7.3437      2.00000
     65      -7.1021      2.00000
     66      -7.1006      2.00000
     67      -7.0739      2.00000
     68      -7.0379      2.00000
     69      -6.7325      2.00000
     70      -6.6762      2.00000
     71      -6.6716      2.00000
     72      -6.6230      2.00000
     73      -6.5958      2.00000
     74      -6.5843      2.00000
     75      -6.4897      2.00000
     76      -6.4880      2.00000
     77      -6.3060      2.00000
     78      -6.3006      2.00000
     79      -6.2260      2.00000
     80      -6.2187      2.00000
     81      -6.0026      2.00000
     82      -5.9217      2.00000
     83      -5.7783      2.00000
     84      -5.7524      2.00000
     85      -5.6553      2.00000
     86      -5.5932      2.00000
     87      -5.5796      2.00000
     88      -5.5473      2.00000
     89      -5.5110      2.00000
     90      -5.4605      2.00000
     91      -5.4132      2.00000
     92      -5.3733      2.00000
     93      -5.2141      2.00000
     94      -5.1988      2.00000
     95      -5.1018      2.00000
     96      -5.0980      2.00000
     97      -4.8519      2.00000
     98      -4.8307      2.00000
     99      -4.7711      2.00000
    100      -4.7233      2.00000
    101      -4.6760      2.00000
    102      -4.6630      2.00000
    103      -4.6123      2.00000
    104      -4.5612      2.00000
    105      -4.5479      2.00000
    106      -4.5121      2.00000
    107      -4.4851      2.00000
    108      -4.4491      2.00000
    109      -4.2614      2.00000
    110      -4.2402      2.00000
    111      -4.2058      2.00000
    112      -4.2020      2.00000
    113      -4.1594      2.00000
    114      -4.0600      2.00000
    115      -4.0581      2.00000
    116      -4.0013      2.00000
    117      -3.4907      2.00000
    118      -3.2117      2.00000
    119      -3.0643      2.00000
    120      -2.9917      2.00000
    121      -2.6183      2.00000
    122      -2.6135      2.00000
    123      -2.5437      2.00000
    124      -2.5337      2.00000
    125      -2.4470      2.00000
    126      -2.4229      2.00000
    127      -2.4094      2.00000
    128      -2.3025      2.00000
    129      -2.3021      2.00000
    130      -2.2635      2.00000
    131      -2.2491      2.00000
    132      -2.1933      2.00000
    133      -2.1834      2.00000
    134      -2.1643      2.00000
    135      -2.1172      2.00000
    136      -2.1058      2.00000
    137      -2.0174      2.00000
    138      -2.0172      2.00000
    139      -1.9450      2.00000
    140      -1.9213      2.00000
    141      -1.8357      2.00000
    142      -1.8167      2.00000
    143      -1.7733      2.00000
    144      -1.7210      2.00000
    145      -1.4767      2.00000
    146      -1.4467      2.00000
    147      -1.2746      2.00000
    148      -1.2670      2.00000
    149      -1.1782      2.00000
    150      -1.1451      2.00000
    151      -1.0646      2.00000
    152      -1.0283      2.00001
    153      -1.0070      2.00005
    154      -0.8854      2.01493
    155      -0.8640      2.02829
    156      -0.8229      2.06382
    157       3.5488      0.00000
    158       3.5732      0.00000
    159       3.7239      0.00000
    160       3.7609      0.00000
    161       3.8032      0.00000
    162       3.8640      0.00000
    163       3.9258      0.00000
    164       3.9624      0.00000
    165       4.1992      0.00000
    166       4.2081      0.00000
    167       4.2908      0.00000
    168       4.3704      0.00000
    169       4.9112      0.00000
    170       5.3501      0.00000
    171       5.5836      0.00000
    172       5.7682      0.00000
    173       6.0292      0.00000
    174       6.1445      0.00000
    175       6.1573      0.00000
    176       6.3162      0.00000
    177       6.3364      0.00000
    178       6.4111      0.00000
    179       6.5739      0.00000
    180       6.7094      0.00000
    181       6.9491      0.00000
    182       6.9755      0.00000
    183       7.1227      0.00000
    184       7.1958      0.00000
    185       7.6645      0.00000
    186       7.6812      0.00000
    187       7.8110      0.00000
    188       7.9216      0.00000
    189       7.9332      0.00000
    190       8.0555      0.00000
    191       8.0915      0.00000
    192       8.1270      0.00000
    193       8.2220      0.00000
    194       8.2391      0.00000
    195       8.3928      0.00000
    196       8.5057      0.00000
    197       8.5397      0.00000
    198       8.6678      0.00000
    199       8.8119      0.00000
    200       8.8963      0.00000
    201       8.9011      0.00000
    202       9.0816      0.00000
    203       9.1810      0.00000
    204       9.2052      0.00000
    205       9.2535      0.00000
    206       9.4716      0.00000
    207       9.5532      0.00000
    208       9.6823      0.00000
    209       9.7504      0.00000
    210       9.8032      0.00000
    211       9.8834      0.00000
    212       9.9211      0.00000
    213       9.9908      0.00000
    214      10.0890      0.00000
    215      10.1246      0.00000
    216      10.2172      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0180      2.00000
      2     -21.9946      2.00000
      3     -21.9664      2.00000
      4     -21.9529      2.00000
      5     -21.8800      2.00000
      6     -21.8768      2.00000
      7     -21.8469      2.00000
      8     -21.8360      2.00000
      9     -21.8145      2.00000
     10     -21.8035      2.00000
     11     -21.7874      2.00000
     12     -21.7765      2.00000
     13     -20.0390      2.00000
     14     -20.0342      2.00000
     15     -20.0328      2.00000
     16     -20.0316      2.00000
     17     -19.7794      2.00000
     18     -19.7506      2.00000
     19     -19.7004      2.00000
     20     -19.6836      2.00000
     21     -19.6057      2.00000
     22     -19.6014      2.00000
     23     -19.5554      2.00000
     24     -19.5455      2.00000
     25     -19.5065      2.00000
     26     -19.5032      2.00000
     27     -19.4704      2.00000
     28     -19.4657      2.00000
     29     -14.4696      2.00000
     30     -14.4658      2.00000
     31     -14.4642      2.00000
     32     -14.4636      2.00000
     33      -9.8345      2.00000
     34      -9.8053      2.00000
     35      -9.7557      2.00000
     36      -9.7151      2.00000
     37      -9.6377      2.00000
     38      -9.6239      2.00000
     39      -9.5843      2.00000
     40      -9.5584      2.00000
     41      -9.3843      2.00000
     42      -9.2985      2.00000
     43      -9.2655      2.00000
     44      -9.2196      2.00000
     45      -8.7178      2.00000
     46      -8.7086      2.00000
     47      -8.5846      2.00000
     48      -8.5777      2.00000
     49      -8.4118      2.00000
     50      -8.3600      2.00000
     51      -8.3031      2.00000
     52      -8.2788      2.00000
     53      -8.2117      2.00000
     54      -8.1353      2.00000
     55      -8.1141      2.00000
     56      -7.9875      2.00000
     57      -7.5384      2.00000
     58      -7.5197      2.00000
     59      -7.4933      2.00000
     60      -7.4701      2.00000
     61      -7.4008      2.00000
     62      -7.3766      2.00000
     63      -7.3641      2.00000
     64      -7.3455      2.00000
     65      -7.0977      2.00000
     66      -7.0926      2.00000
     67      -7.0767      2.00000
     68      -7.0476      2.00000
     69      -6.7531      2.00000
     70      -6.6895      2.00000
     71      -6.6783      2.00000
     72      -6.6456      2.00000
     73      -6.5747      2.00000
     74      -6.5574      2.00000
     75      -6.4778      2.00000
     76      -6.4302      2.00000
     77      -6.3224      2.00000
     78      -6.3093      2.00000
     79      -6.2455      2.00000
     80      -6.2021      2.00000
     81      -5.9894      2.00000
     82      -5.9275      2.00000
     83      -5.8113      2.00000
     84      -5.7807      2.00000
     85      -5.6419      2.00000
     86      -5.6092      2.00000
     87      -5.5741      2.00000
     88      -5.5398      2.00000
     89      -5.5032      2.00000
     90      -5.4845      2.00000
     91      -5.4171      2.00000
     92      -5.3673      2.00000
     93      -5.2252      2.00000
     94      -5.1670      2.00000
     95      -5.1204      2.00000
     96      -5.1055      2.00000
     97      -4.8884      2.00000
     98      -4.8300      2.00000
     99      -4.7762      2.00000
    100      -4.7384      2.00000
    101      -4.6963      2.00000
    102      -4.6696      2.00000
    103      -4.6254      2.00000
    104      -4.6125      2.00000
    105      -4.5834      2.00000
    106      -4.5134      2.00000
    107      -4.4627      2.00000
    108      -4.4260      2.00000
    109      -4.2655      2.00000
    110      -4.2474      2.00000
    111      -4.2406      2.00000
    112      -4.2163      2.00000
    113      -4.1149      2.00000
    114      -4.0401      2.00000
    115      -4.0110      2.00000
    116      -3.8804      2.00000
    117      -3.3343      2.00000
    118      -3.1301      2.00000
    119      -2.9357      2.00000
    120      -2.8808      2.00000
    121      -2.8046      2.00000
    122      -2.7645      2.00000
    123      -2.6224      2.00000
    124      -2.5353      2.00000
    125      -2.4786      2.00000
    126      -2.4229      2.00000
    127      -2.3662      2.00000
    128      -2.3343      2.00000
    129      -2.2980      2.00000
    130      -2.2727      2.00000
    131      -2.2428      2.00000
    132      -2.2120      2.00000
    133      -2.1740      2.00000
    134      -2.1129      2.00000
    135      -2.0787      2.00000
    136      -2.0471      2.00000
    137      -2.0142      2.00000
    138      -1.9913      2.00000
    139      -1.9616      2.00000
    140      -1.9285      2.00000
    141      -1.8610      2.00000
    142      -1.7998      2.00000
    143      -1.7523      2.00000
    144      -1.7383      2.00000
    145      -1.4819      2.00000
    146      -1.4482      2.00000
    147      -1.3475      2.00000
    148      -1.2877      2.00000
    149      -1.2333      2.00000
    150      -1.1688      2.00000
    151      -1.1340      2.00000
    152      -1.1052      2.00000
    153      -0.9559      2.00080
    154      -0.8918      2.01200
    155      -0.8305      2.05768
    156      -0.7748      2.02784
    157       3.5959      0.00000
    158       3.6422      0.00000
    159       3.7029      0.00000
    160       3.7627      0.00000
    161       3.8259      0.00000
    162       3.8762      0.00000
    163       3.9086      0.00000
    164       3.9525      0.00000
    165       4.1330      0.00000
    166       4.2168      0.00000
    167       4.2631      0.00000
    168       4.3351      0.00000
    169       5.0682      0.00000
    170       5.4362      0.00000
    171       5.5034      0.00000
    172       5.7117      0.00000
    173       5.8477      0.00000
    174       5.9909      0.00000
    175       6.0469      0.00000
    176       6.1668      0.00000
    177       6.3453      0.00000
    178       6.3970      0.00000
    179       6.4605      0.00000
    180       6.6041      0.00000
    181       7.0563      0.00000
    182       7.1064      0.00000
    183       7.2683      0.00000
    184       7.3402      0.00000
    185       7.6634      0.00000
    186       7.7639      0.00000
    187       7.8528      0.00000
    188       7.9505      0.00000
    189       8.0363      0.00000
    190       8.0689      0.00000
    191       8.1401      0.00000
    192       8.2213      0.00000
    193       8.3411      0.00000
    194       8.3682      0.00000
    195       8.4282      0.00000
    196       8.4776      0.00000
    197       8.6126      0.00000
    198       8.6654      0.00000
    199       8.8261      0.00000
    200       8.9418      0.00000
    201       9.0513      0.00000
    202       9.1130      0.00000
    203       9.1680      0.00000
    204       9.2756      0.00000
    205       9.3037      0.00000
    206       9.4114      0.00000
    207       9.5103      0.00000
    208       9.5717      0.00000
    209       9.6597      0.00000
    210       9.7456      0.00000
    211       9.8146      0.00000
    212       9.8992      0.00000
    213       9.9867      0.00000
    214      10.0332      0.00000
    215      10.1080      0.00000
    216      10.1508      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0179      2.00000
      2     -21.9946      2.00000
      3     -21.9666      2.00000
      4     -21.9530      2.00000
      5     -21.8790      2.00000
      6     -21.8773      2.00000
      7     -21.8478      2.00000
      8     -21.8362      2.00000
      9     -21.8141      2.00000
     10     -21.8032      2.00000
     11     -21.7863      2.00000
     12     -21.7776      2.00000
     13     -20.0390      2.00000
     14     -20.0345      2.00000
     15     -20.0325      2.00000
     16     -20.0316      2.00000
     17     -19.7793      2.00000
     18     -19.7507      2.00000
     19     -19.7005      2.00000
     20     -19.6835      2.00000
     21     -19.6058      2.00000
     22     -19.6013      2.00000
     23     -19.5553      2.00000
     24     -19.5454      2.00000
     25     -19.5079      2.00000
     26     -19.5019      2.00000
     27     -19.4714      2.00000
     28     -19.4647      2.00000
     29     -14.4696      2.00000
     30     -14.4658      2.00000
     31     -14.4643      2.00000
     32     -14.4636      2.00000
     33      -9.8345      2.00000
     34      -9.8055      2.00000
     35      -9.7557      2.00000
     36      -9.7146      2.00000
     37      -9.6371      2.00000
     38      -9.6247      2.00000
     39      -9.5849      2.00000
     40      -9.5579      2.00000
     41      -9.3842      2.00000
     42      -9.2982      2.00000
     43      -9.2656      2.00000
     44      -9.2197      2.00000
     45      -8.7199      2.00000
     46      -8.7064      2.00000
     47      -8.5862      2.00000
     48      -8.5761      2.00000
     49      -8.4117      2.00000
     50      -8.3607      2.00000
     51      -8.3029      2.00000
     52      -8.2784      2.00000
     53      -8.2111      2.00000
     54      -8.1356      2.00000
     55      -8.1146      2.00000
     56      -7.9876      2.00000
     57      -7.5386      2.00000
     58      -7.5200      2.00000
     59      -7.4932      2.00000
     60      -7.4696      2.00000
     61      -7.3991      2.00000
     62      -7.3781      2.00000
     63      -7.3634      2.00000
     64      -7.3460      2.00000
     65      -7.0978      2.00000
     66      -7.0915      2.00000
     67      -7.0783      2.00000
     68      -7.0475      2.00000
     69      -6.7528      2.00000
     70      -6.6904      2.00000
     71      -6.6780      2.00000
     72      -6.6450      2.00000
     73      -6.5752      2.00000
     74      -6.5566      2.00000
     75      -6.4768      2.00000
     76      -6.4304      2.00000
     77      -6.3222      2.00000
     78      -6.3111      2.00000
     79      -6.2455      2.00000
     80      -6.2020      2.00000
     81      -5.9891      2.00000
     82      -5.9277      2.00000
     83      -5.8123      2.00000
     84      -5.7790      2.00000
     85      -5.6421      2.00000
     86      -5.6087      2.00000
     87      -5.5743      2.00000
     88      -5.5402      2.00000
     89      -5.5034      2.00000
     90      -5.4848      2.00000
     91      -5.4185      2.00000
     92      -5.3657      2.00000
     93      -5.2252      2.00000
     94      -5.1649      2.00000
     95      -5.1208      2.00000
     96      -5.1067      2.00000
     97      -4.8889      2.00000
     98      -4.8297      2.00000
     99      -4.7763      2.00000
    100      -4.7383      2.00000
    101      -4.6969      2.00000
    102      -4.6693      2.00000
    103      -4.6249      2.00000
    104      -4.6127      2.00000
    105      -4.5833      2.00000
    106      -4.5138      2.00000
    107      -4.4625      2.00000
    108      -4.4260      2.00000
    109      -4.2653      2.00000
    110      -4.2479      2.00000
    111      -4.2406      2.00000
    112      -4.2164      2.00000
    113      -4.1145      2.00000
    114      -4.0402      2.00000
    115      -4.0107      2.00000
    116      -3.8807      2.00000
    117      -3.3347      2.00000
    118      -3.1301      2.00000
    119      -2.9359      2.00000
    120      -2.8806      2.00000
    121      -2.8045      2.00000
    122      -2.7637      2.00000
    123      -2.6224      2.00000
    124      -2.5358      2.00000
    125      -2.4784      2.00000
    126      -2.4235      2.00000
    127      -2.3662      2.00000
    128      -2.3338      2.00000
    129      -2.2983      2.00000
    130      -2.2732      2.00000
    131      -2.2430      2.00000
    132      -2.2117      2.00000
    133      -2.1746      2.00000
    134      -2.1117      2.00000
    135      -2.0784      2.00000
    136      -2.0483      2.00000
    137      -2.0134      2.00000
    138      -1.9906      2.00000
    139      -1.9614      2.00000
    140      -1.9288      2.00000
    141      -1.8614      2.00000
    142      -1.7993      2.00000
    143      -1.7543      2.00000
    144      -1.7369      2.00000
    145      -1.4819      2.00000
    146      -1.4484      2.00000
    147      -1.3475      2.00000
    148      -1.2879      2.00000
    149      -1.2323      2.00000
    150      -1.1690      2.00000
    151      -1.1341      2.00000
    152      -1.1055      2.00000
    153      -0.9556      2.00081
    154      -0.8923      2.01180
    155      -0.8302      2.05797
    156      -0.7748      2.02791
    157       3.5967      0.00000
    158       3.6412      0.00000
    159       3.7024      0.00000
    160       3.7620      0.00000
    161       3.8290      0.00000
    162       3.8763      0.00000
    163       3.9065      0.00000
    164       3.9523      0.00000
    165       4.1338      0.00000
    166       4.2155      0.00000
    167       4.2643      0.00000
    168       4.3348      0.00000
    169       5.0687      0.00000
    170       5.4355      0.00000
    171       5.5038      0.00000
    172       5.7111      0.00000
    173       5.8471      0.00000
    174       5.9919      0.00000
    175       6.0470      0.00000
    176       6.1665      0.00000
    177       6.3450      0.00000
    178       6.3969      0.00000
    179       6.4618      0.00000
    180       6.6037      0.00000
    181       7.0564      0.00000
    182       7.1062      0.00000
    183       7.2679      0.00000
    184       7.3395      0.00000
    185       7.6642      0.00000
    186       7.7628      0.00000
    187       7.8538      0.00000
    188       7.9510      0.00000
    189       8.0379      0.00000
    190       8.0680      0.00000
    191       8.1396      0.00000
    192       8.2210      0.00000
    193       8.3411      0.00000
    194       8.3676      0.00000
    195       8.4284      0.00000
    196       8.4786      0.00000
    197       8.6129      0.00000
    198       8.6645      0.00000
    199       8.8264      0.00000
    200       8.9423      0.00000
    201       9.0510      0.00000
    202       9.1136      0.00000
    203       9.1669      0.00000
    204       9.2755      0.00000
    205       9.3036      0.00000
    206       9.4121      0.00000
    207       9.5087      0.00000
    208       9.5714      0.00000
    209       9.6622      0.00000
    210       9.7455      0.00000
    211       9.8146      0.00000
    212       9.8985      0.00000
    213       9.9863      0.00000
    214      10.0334      0.00000
    215      10.1083      0.00000
    216      10.1506      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.379  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.624   0.022   0.094
  0.037  -0.046  -0.017  -9.408  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.482
 -0.127   0.162  11.624   0.022   0.094 -14.097  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.482  -0.126  -0.054 -13.906
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.566   0.000   5.136
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.706   0.000   2.581
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.630   0.044   0.000   0.674
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.655
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.663
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.756   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.393   9.916  10.687
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.945 131.272  39.663 249.880

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.54: real time    7.55
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.96968 -2967.60995 -3815.23708    -0.29154     0.18657    -0.20097
  Hartree  3196.61866  3659.92676  3277.21516    -0.28988     0.05515     0.01450
  E(xc)   -1437.42066 -1435.02389 -1436.89498    -0.00023     0.00006    -0.00011
  Local   -3195.09704 -4496.59800 -3315.14410     0.58724    -0.24411     0.10019
  n-local  -948.39869  -979.45731  -965.30574    -0.00573     0.02835     0.00215
  augment   313.69907   319.30865   317.85551     0.00109    -0.00783     0.00346
  Kinetic  5261.28521  5254.55956  5293.26240     0.02972    -0.13307     0.05022
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.91060     0.29957     0.94492     0.03067    -0.11488    -0.03055
  in kB       1.90925     0.62811     1.98120     0.06431    -0.24086    -0.06406
  external pressure =        1.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.909E+02 -.114E+03   -.885E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.723E-03 0.286E-03 -.517E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.223E-03 0.446E-03 0.397E-03
   0.100E+03 0.911E+02 -.114E+03   -.884E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.912E-03 -.678E-03 -.175E-05
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.215E-03 -.439E-04 0.202E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.565E-03 -.640E-03 -.351E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.124E-03 0.370E-03 0.486E-03
   0.833E+02 0.989E+02 -.105E+03   -.122E+03 -.915E+02 0.117E+03   0.392E+02 -.747E+01 -.117E+02   -.244E-03 -.158E-03 0.270E-04
   -.834E+02 -.987E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.213E-03 0.467E-03 0.197E-03
   -.758E+02 -.890E+02 0.125E+03   0.112E+03 0.770E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.206E-03 0.987E-03 0.468E-03
   0.758E+02 0.890E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.193E-03 -.816E-03 -.428E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.768E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.882E-04 -.110E-03 0.262E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.768E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.384E-03 -.759E-03 0.139E-04
   -.642E+02 -.752E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.415E-03 -.560E-03 0.450E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.516E-03 -.387E-03 -.634E-03
   -.642E+02 0.752E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.183E-03 0.625E-03 0.408E-03
   0.642E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.254E-03 -.334E-03 0.272E-03
   -.825E+02 -.160E+03 -.482E+01   0.919E+02 0.183E+03 -.291E+02   -.940E+01 -.227E+02 0.338E+02   -.611E-03 -.646E-02 -.668E-03
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.385E-04 0.343E-03 0.818E-03
   -.820E+02 0.160E+03 -.484E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.476E-03 0.198E-03 -.622E-03
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.965E-05 -.359E-03 0.728E-03
   0.996E+01 -.161E+03 0.413E+01   -.198E+02 0.186E+03 0.297E+02   0.984E+01 -.244E+02 -.339E+02   -.795E-03 0.105E-02 0.160E-02
   -.995E+01 0.161E+03 0.419E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.338E+02   -.223E-04 0.148E-03 -.913E-04
   0.997E+01 0.161E+03 0.416E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   0.197E-03 0.465E-03 -.980E-03
   -.995E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   -.818E-04 -.411E-03 0.443E-04
   -.587E+02 0.812E+02 0.410E+02   0.631E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.399E-03 -.445E-03 -.133E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.494E+01 0.395E+01   0.262E-04 0.214E-03 0.316E-03
   -.588E+02 -.810E+02 0.410E+02   0.632E+02 0.860E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.347E-03 -.139E-03 -.134E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.685E-04 0.475E-03 0.154E-03
   0.424E+02 0.387E+02 -.921E+02   -.454E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.636E+01   0.261E-04 0.378E-03 0.297E-03
   -.425E+02 -.387E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.139E-03 -.526E-03 -.115E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.423E+02 0.985E+02   0.300E+01 -.343E+01 -.636E+01   -.797E-04 0.244E-03 0.115E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.549E-04 -.461E-03 -.681E-05
   -.267E+02 0.110E+03 -.609E+01   0.270E+02 -.118E+03 0.611E+01   -.274E+00 0.771E+01 0.101E+00   0.516E-03 -.451E-03 -.324E-02
   0.271E+02 -.110E+03 -.467E+01   -.274E+02 0.118E+03 0.452E+01   0.290E+00 -.777E+01 0.151E+00   -.106E-03 0.334E-04 0.965E-04
   -.271E+02 -.110E+03 -.467E+01   0.274E+02 0.118E+03 0.452E+01   -.290E+00 -.777E+01 0.151E+00   0.296E-03 -.261E-03 -.638E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   -.265E-04 -.828E-04 0.335E-03
   -.327E+02 0.361E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   0.548E-04 -.192E-03 0.621E-04
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.316E+01 -.372E+01 0.292E+01   -.125E-04 0.662E-04 0.348E-06
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.935E-04 0.283E-04 -.277E-04
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.452E-04 0.135E-03 0.378E-04
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.719E-04 0.205E-03 -.356E-04
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.243E-04 -.100E-03 0.643E-04
   0.202E+02 -.208E+02 -.458E+02   -.224E+02 0.233E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.384E-04 0.386E-04 -.354E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.135E-04 -.798E-04 0.382E-04
   -.708E+01 0.548E+02 -.824E+00   0.738E+01 -.605E+02 0.745E+00   -.313E+00 0.569E+01 0.100E+00   0.524E-04 -.707E-04 -.442E-03
   0.709E+01 -.548E+02 -.743E+00   -.740E+01 0.605E+02 0.645E+00   0.312E+00 -.569E+01 0.947E-01   -.210E-04 0.275E-04 0.142E-03
   -.709E+01 -.547E+02 -.743E+00   0.740E+01 0.604E+02 0.645E+00   -.312E+00 -.569E+01 0.946E-01   0.794E-04 -.192E-03 -.894E-04
   0.709E+01 0.548E+02 -.745E+00   -.740E+01 -.604E+02 0.647E+00   0.312E+00 0.569E+01 0.946E-01   0.655E-05 -.571E-05 0.153E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.158E-04 0.250E-03 -.194E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.179E-04 -.414E-04 0.143E-03
   -.117E+02 0.281E+02 0.235E+02   0.122E+02 -.340E+02 -.261E+02   -.509E+00 0.594E+01 0.258E+01   -.810E-04 0.391E-03 -.137E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.647E-05 -.485E-04 0.102E-03
   0.360E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.131E-04 0.411E-04 -.124E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.211E-04 0.378E-04 0.177E-03
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.289E+02 -.353E+02   -.727E+00 -.465E+01 0.479E+01   -.136E-03 -.303E-03 0.109E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.986E-05 0.146E-04 0.129E-03
   -.389E+02 0.797E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.365E-05 0.625E-04 -.105E-03
   0.389E+02 -.803E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.320E-06 0.657E-04 0.176E-03
   -.389E+02 -.769E+00 -.191E+02   0.436E+02 0.176E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.259E-03 -.428E-04 -.321E-03
   0.389E+02 0.803E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.158E-04 -.887E-04 0.179E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.787E-05 0.185E-03 -.152E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.214E-04 0.455E-04 0.427E-04
   0.220E+02 0.366E+02 -.286E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.632E-04 0.366E-03 -.285E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.277E-05 -.138E-03 0.908E-04
   0.157E+02 0.323E+02 -.306E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.250E-04 -.496E-04 -.682E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.641E-05 0.110E-03 0.117E-03
   0.157E+02 -.322E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.434E+00 -.528E+01 -.467E+01   0.594E-05 -.321E-03 -.268E-03
   -.157E+02 0.323E+02 -.306E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.155E-04 -.250E-04 0.165E-03
   -.511E+02 0.321E+00 0.463E+02   0.560E+02 0.138E+00 -.493E+02   -.495E+01 -.465E+00 0.294E+01   -.144E-04 0.575E-03 -.756E-03
   0.511E+02 -.352E+00 0.463E+02   -.560E+02 -.108E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.740E-04 0.129E-03 0.826E-03
   -.511E+02 0.145E-01 0.465E+02   0.560E+02 -.435E+00 -.494E+02   -.494E+01 0.404E+00 0.291E+01   -.641E-03 0.729E-03 -.396E-03
   0.511E+02 0.357E+00 0.463E+02   -.560E+02 0.104E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.327E-04 -.259E-03 0.732E-03
   0.140E+03 0.201E+02 0.401E+01   -.168E+03 -.250E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.251E-04 0.453E-03 -.779E-03
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.624E-05 0.329E-03 0.617E-03
   0.140E+03 -.200E+02 0.412E+01   -.168E+03 0.249E+02 -.197E+02   0.275E+02 -.497E+01 0.156E+02   0.837E-04 -.215E-03 -.118E-02
   -.140E+03 0.201E+02 0.402E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.176E-04 -.324E-03 0.733E-03
   -.309E+02 0.544E+01 -.455E-01   0.302E+02 -.563E+01 -.724E-01   0.644E+00 0.173E+00 0.104E+00   0.104E-02 0.558E-03 0.223E-02
   0.310E+02 -.559E+01 -.119E+01   -.304E+02 0.573E+01 0.105E+01   -.645E+00 -.147E+00 0.126E+00   0.369E-03 0.465E-03 -.508E-03
   -.310E+02 -.550E+01 -.113E+01   0.303E+02 0.565E+01 0.101E+01   0.642E+00 -.149E+00 0.114E+00   0.537E-03 -.217E-02 -.253E-03
   0.310E+02 0.557E+01 -.109E+01   -.304E+02 -.571E+01 0.974E+00   -.642E+00 0.145E+00 0.115E+00   0.207E-03 -.230E-03 0.972E-04
 -----------------------------------------------------------------------------------------------
   0.732E-01 -.511E-01 -.871E+02   -.153E-12 -.181E-12 0.954E-13   -.726E-01 0.535E-01 0.870E+02   0.126E-02 -.694E-02 0.142E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.011761     -0.002542     -0.000292
      5.85174      4.41008      7.77832         0.008768     -0.000396      0.003472
      7.23227      0.58482      2.05292        -0.007326     -0.002285      0.003214
      1.49040      7.06570      7.77832         0.008188      0.001251      0.002395
      1.17849      1.78907      2.03720        -0.003367      0.005422      0.002280
      7.54419      5.86146      7.76259         0.002748     -0.006280      0.003005
      5.53982      2.03619      2.03720         0.000748     -0.011345      0.002254
      3.18285      5.61433      7.76259         0.001704      0.006753      0.002215
      3.88750      5.58035      0.47905         0.000559      0.000817      0.000606
      4.83517      2.07017      6.20445         0.002632     -0.003776      0.001471
      8.24884      5.89543      0.47905        -0.002551     -0.001085      0.000571
      0.47384      1.75509      6.20445         0.001200      0.000862     -0.001943
      2.19921      7.04183      0.44383         0.003527     -0.001705     -0.000590
      6.52346      0.60869      6.16923        -0.002546     -0.001551     -0.002751
      6.56055      4.43396      0.44383         0.002803      0.001577      0.000065
      2.16213      3.21657      6.16923        -0.003744     -0.000822     -0.000797
      4.95944      4.92735      3.06032         0.039246      0.163763     -0.136591
      3.76324      2.71567      8.78572        -0.002089      0.004623     -0.006010
      0.59810      6.54093      3.06032         0.002067      0.004243     -0.006303
      8.12457      1.10959      8.78572        -0.001935     -0.004514     -0.005866
      4.40000      4.87738      5.22096        -0.001175      0.025711      0.004410
      4.32268      2.77314     10.94636         0.000297      0.006428      0.002953
      0.03866      6.59841      5.22096        -0.000165      0.006296      0.002706
      8.68401      1.05212     10.94636         0.000191     -0.006268      0.001836
      2.37244      2.12406      1.73943         0.015229     -0.013616     -0.013566
      6.35023      5.52646      7.46483        -0.015681      0.016146     -0.014102
      6.73378      1.70120      1.73943         0.011206      0.017497     -0.013303
      1.98889      5.94933      7.46483        -0.014189     -0.016904     -0.014280
      2.81168      6.04831      0.95156        -0.006879     -0.005288      0.012835
      5.91099      1.60222      6.67695         0.002447      0.010029      0.013260
      7.17302      5.42748      0.95156        -0.004628      0.005497      0.010992
      1.54966      2.22304      6.67695         0.006194     -0.006608      0.013219
      4.70718      4.30298      4.13649        -0.027732     -0.154181      0.120702
      4.01549      3.34754      9.86189         0.000701     -0.014694      0.004860
      0.34584      7.17281      4.13649        -0.000900     -0.014210      0.005694
      8.37683      0.47772      9.86189         0.000718      0.014685      0.004967
      2.98832      1.39735      1.17067        -0.000918      0.002217      0.000989
      5.73435      6.25318      6.89606         0.000919     -0.002432      0.001096
      7.34966      2.42791      1.17067        -0.000835     -0.002214      0.001058
      1.37301      5.22261      6.89606         0.001023      0.002239      0.001031
      2.37727      5.57205      1.85315        -0.000119      0.000998     -0.000324
      6.34540      2.07847      7.57855        -0.000046     -0.001063     -0.000687
      6.73861      5.90374      1.85315         0.000497     -0.000039     -0.000020
      1.98406      1.74679      7.57855        -0.000299      0.001154     -0.000534
      4.76269      3.19589      4.11436        -0.006513     -0.010731      0.023850
      3.95998      4.45464      9.83976         0.000178     -0.000886     -0.001331
      0.40136      0.62937      4.11436        -0.000179     -0.000866     -0.001255
      8.32132      7.02115      9.83976         0.000149      0.001002     -0.001323
      0.71609      4.85159      3.46300        -0.000720      0.002107      0.001547
      8.00658      2.79893      9.18840         0.000705     -0.002405      0.001340
      5.07743      6.62420      3.46300         0.000978      0.011618      0.004824
      3.64524      1.02633      9.18840         0.000729      0.002650      0.001329
      0.74117      3.15247      3.13074        -0.002733      0.007583      0.007767
      7.98150      4.49805      8.85614         0.002748     -0.007428      0.007701
      5.10251      0.67279      3.13074        -0.001895     -0.005583      0.004352
      3.62016      6.97773      8.85614         0.002774      0.007509      0.007678
      1.38574      3.72703      4.60455        -0.002363      0.002766     -0.006998
      7.33694      3.92350     10.32994         0.002823     -0.002730     -0.007230
      5.74708      0.09823      4.60455        -0.000309     -0.003271     -0.004739
      2.97560      7.55229     10.32994         0.002800      0.002874     -0.007195
      7.95018      4.68042      4.99747         0.003725     -0.004054     -0.001335
      0.77249      2.97011     10.72287        -0.003610      0.003886     -0.001533
      3.58884      6.79537      4.99747         0.004269      0.002345     -0.000720
      5.13383      0.85515     10.72287        -0.003611     -0.003700     -0.001568
      8.13240      3.03149      5.17369        -0.000878      0.006915     -0.003938
      0.59027      4.61903     10.89909         0.000716     -0.006909     -0.003977
      3.77106      0.79377      5.17369         0.000323     -0.005230     -0.004192
      4.95161      6.85675     10.89909         0.000696      0.007012     -0.004106
      0.63090      3.88174      3.88237         0.009640     -0.005170     -0.001175
      8.09177      3.76879      9.60776        -0.009312      0.005424     -0.001230
      4.99224      7.59405      3.88237         0.006767     -0.015387     -0.006799
      3.73043      0.05648      9.60776        -0.009405     -0.005355     -0.001074
      8.04581      3.79255      4.47702        -0.010597     -0.003762      0.002940
      0.67686      3.85797     10.20242         0.010435      0.004284      0.003683
      3.68447      0.03271      4.47702        -0.012545      0.004078      0.003253
      5.03820      7.61781     10.20242         0.010590     -0.004166      0.003265
      4.72373      3.82033      1.26521        -0.001182     -0.010256     -0.009929
      3.99894      3.83020      6.99060         0.000306      0.000246     -0.005108
      0.36239      0.00493      1.26521         0.000481      0.000437     -0.001357
      8.36028      7.64559      6.99060        -0.000708      0.000761     -0.001618
 -----------------------------------------------------------------------------------
    total drift:                                0.001828     -0.004607     -0.157371


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62132220 eV

  energy  without entropy=     -482.63853603  energy(sigma->0) =     -482.62706014

 d Force = 0.7006215E-04[-0.246E-02, 0.260E-02]  d Energy = 0.6299573E-04 0.707E-05
 d Force =-0.2739473E+01[-0.275E+01,-0.273E+01]  d Ewald  =-0.2739622E+01 0.149E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  20/ 66
  Displacement:        2/  2
  Total:              40/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.01: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.89: real time    0.89
     LOOP+:  cpu time   46.25: real time   46.48


----------------------------------------- Iteration   42(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.80: real time    4.80
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.90: real time    4.90

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.1089031E-02  (-0.6229692E-01)
 number of electron     312.0020639 magnetization 
 augmentation part       51.5890762 magnetization 

 Broyden mixing:
  rms(total) = 0.11145E-01    rms(broyden)= 0.11039E-01
  rms(prec ) = 0.12361E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.87562979
  -Hartree energ DENC   =    -10132.47689505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35942648
  PAW double counting   =     28146.24741888   -28907.39696060
  entropy T*S    EENTRO =         0.01718031
  eigenvalues    EBANDS =     -2544.88397185
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62023314 eV

  energy without entropy =     -482.63741346  energy(sigma->0) =     -482.62595991


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.46: real time    5.46
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.54: real time    5.56

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) :-0.3540874E-03  (-0.5059742E-03)
 number of electron     312.0020640 magnetization 
 augmentation part       51.5893018 magnetization 

 Broyden mixing:
  rms(total) = 0.61240E-02    rms(broyden)= 0.61159E-02
  rms(prec ) = 0.69375E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5138
  1.5138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.87562979
  -Hartree energ DENC   =    -10132.52926595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.36344832
  PAW double counting   =     28147.02045807   -28908.15793467
  entropy T*S    EENTRO =         0.01723320
  eigenvalues    EBANDS =     -2544.84809488
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62058723 eV

  energy without entropy =     -482.63782043  energy(sigma->0) =     -482.62633163


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.81: real time    5.81
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.89: real time    5.90

 eigenvalue-minimisations  :  4848
 total energy-change (2. order) : 0.4944980E-04  (-0.2452322E-04)
 number of electron     312.0020639 magnetization 
 augmentation part       51.5890911 magnetization 

 Broyden mixing:
  rms(total) = 0.21809E-02    rms(broyden)= 0.21792E-02
  rms(prec ) = 0.24346E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5420
  0.9752  2.1088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.87562979
  -Hartree energ DENC   =    -10132.57212981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.36732206
  PAW double counting   =     28147.66429860   -28908.79720444
  entropy T*S    EENTRO =         0.01727231
  eigenvalues    EBANDS =     -2544.81366518
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62053778 eV

  energy without entropy =     -482.63781009  energy(sigma->0) =     -482.62629522


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.02: real time    6.03
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.10: real time    6.12

 eigenvalue-minimisations  :  5112
 total energy-change (2. order) :-0.7136168E-07  (-0.5269605E-05)
 number of electron     312.0020639 magnetization 
 augmentation part       51.5890822 magnetization 

 Broyden mixing:
  rms(total) = 0.93739E-03    rms(broyden)= 0.93700E-03
  rms(prec ) = 0.10783E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5093
  2.3051  1.1115  1.1115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.87562979
  -Hartree energ DENC   =    -10132.56061682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.36704893
  PAW double counting   =     28147.96044475   -28909.09524453
  entropy T*S    EENTRO =         0.01727485
  eigenvalues    EBANDS =     -2544.82301370
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62053785 eV

  energy without entropy =     -482.63781270  energy(sigma->0) =     -482.62629613


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(   5)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.65: real time    5.65
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.69: real time    5.70

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.6873092E-06  (-0.6535671E-06)
 number of electron     312.0020639 magnetization 
 augmentation part       51.5890822 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.87562979
  -Hartree energ DENC   =    -10132.55169714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.36666840
  PAW double counting   =     28148.07180489   -28909.20728420
  entropy T*S    EENTRO =         0.01727215
  eigenvalues    EBANDS =     -2544.83086995
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62053716 eV

  energy without entropy =     -482.63780931  energy(sigma->0) =     -482.62629455


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8720
   2-  1s   -505.8676
   3-  1s   -505.8698
   4-  1s   -505.8695
   5-  1s   -506.0277
   6-  1s   -506.0265
   7-  1s   -506.0291
   8-  1s   -506.0258
   9-  1s   -506.0375
  10-  1s   -506.0300
  11-  1s   -506.0343
  12-  1s   -506.0321
  13-  1s   -506.1493
  14-  1s   -506.1460
  15-  1s   -506.1516
  16-  1s   -506.1456
  17-  1s   -505.9685
  18-  1s   -505.9743
  19-  1s   -505.9746
  20-  1s   -505.9746
  21-  1s   -505.8830
  22-  1s   -505.9183
  23-  1s   -505.9164
  24-  1s   -505.9174
  25-  1s   -267.2595
  26-  1s   -267.2555
  27-  1s   -267.2589
  28-  1s   -267.2564
  29-  1s   -267.3779
  30-  1s   -267.3725
  31-  1s   -267.3784
  32-  1s   -267.3732
  33-  1s   -267.2449
  34-  1s   -267.2762
  35-  1s   -267.2754
  36-  1s   -267.2759
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3142
  70-  1s   -378.3153
  71-  1s   -378.3127
  72-  1s   -378.3151
  73-  1s   -376.6136
  74-  1s   -376.6150
  75-  1s   -376.6108
  76-  1s   -376.6155
  77-  1s  -9518.5521  2s  -1151.9955  2p   -997.6459  3s   -123.5799  3p    -77.7772
     
  78-  1s  -9518.5389  2s  -1151.9830  2p   -997.6333  3s   -123.5668  3p    -77.7641
     
  79-  1s  -9518.5421  2s  -1151.9862  2p   -997.6364  3s   -123.5712  3p    -77.7686
     
  80-  1s  -9518.5459  2s  -1151.9899  2p   -997.6402  3s   -123.5735  3p    -77.7709
     

 E-fermi :  -0.6840     XC(G=0):  -8.6683     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0723      2.00000
      2     -22.0274      2.00000
      3     -21.9442      2.00000
      4     -21.9403      2.00000
      5     -21.8761      2.00000
      6     -21.8680      2.00000
      7     -21.8505      2.00000
      8     -21.8289      2.00000
      9     -21.8125      2.00000
     10     -21.7907      2.00000
     11     -21.7844      2.00000
     12     -21.7719      2.00000
     13     -20.0416      2.00000
     14     -20.0343      2.00000
     15     -20.0323      2.00000
     16     -20.0302      2.00000
     17     -19.8471      2.00000
     18     -19.7962      2.00000
     19     -19.6606      2.00000
     20     -19.6544      2.00000
     21     -19.6006      2.00000
     22     -19.5821      2.00000
     23     -19.5599      2.00000
     24     -19.5455      2.00000
     25     -19.5207      2.00000
     26     -19.4708      2.00000
     27     -19.4682      2.00000
     28     -19.4649      2.00000
     29     -14.4698      2.00000
     30     -14.4678      2.00000
     31     -14.4622      2.00000
     32     -14.4602      2.00000
     33      -9.9372      2.00000
     34      -9.8836      2.00000
     35      -9.8645      2.00000
     36      -9.8059      2.00000
     37      -9.7413      2.00000
     38      -9.6699      2.00000
     39      -9.5976      2.00000
     40      -9.5905      2.00000
     41      -9.2703      2.00000
     42      -9.1524      2.00000
     43      -9.1295      2.00000
     44      -9.0392      2.00000
     45      -8.5985      2.00000
     46      -8.5957      2.00000
     47      -8.5886      2.00000
     48      -8.5680      2.00000
     49      -8.5237      2.00000
     50      -8.5214      2.00000
     51      -8.2621      2.00000
     52      -8.2454      2.00000
     53      -8.2321      2.00000
     54      -8.2249      2.00000
     55      -7.8167      2.00000
     56      -7.6453      2.00000
     57      -7.6290      2.00000
     58      -7.6097      2.00000
     59      -7.5401      2.00000
     60      -7.4430      2.00000
     61      -7.4298      2.00000
     62      -7.4202      2.00000
     63      -7.3538      2.00000
     64      -7.3375      2.00000
     65      -7.1528      2.00000
     66      -7.1370      2.00000
     67      -7.1291      2.00000
     68      -7.0487      2.00000
     69      -6.8066      2.00000
     70      -6.7707      2.00000
     71      -6.7400      2.00000
     72      -6.7289      2.00000
     73      -6.6537      2.00000
     74      -6.5497      2.00000
     75      -6.4870      2.00000
     76      -6.3992      2.00000
     77      -6.2665      2.00000
     78      -6.2074      2.00000
     79      -6.1115      2.00000
     80      -6.0835      2.00000
     81      -6.0553      2.00000
     82      -5.9092      2.00000
     83      -5.7601      2.00000
     84      -5.7165      2.00000
     85      -5.6821      2.00000
     86      -5.5990      2.00000
     87      -5.5769      2.00000
     88      -5.5565      2.00000
     89      -5.4969      2.00000
     90      -5.4491      2.00000
     91      -5.4186      2.00000
     92      -5.4034      2.00000
     93      -5.3037      2.00000
     94      -5.2335      2.00000
     95      -5.1447      2.00000
     96      -5.0667      2.00000
     97      -4.9873      2.00000
     98      -4.9598      2.00000
     99      -4.8255      2.00000
    100      -4.7708      2.00000
    101      -4.7559      2.00000
    102      -4.6342      2.00000
    103      -4.5870      2.00000
    104      -4.5697      2.00000
    105      -4.5199      2.00000
    106      -4.4832      2.00000
    107      -4.4404      2.00000
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    110      -4.2440      2.00000
    111      -4.2047      2.00000
    112      -4.1363      2.00000
    113      -4.1001      2.00000
    114      -3.8970      2.00000
    115      -3.7733      2.00000
    116      -3.7679      2.00000
    117      -3.7468      2.00000
    118      -3.3494      2.00000
    119      -2.9818      2.00000
    120      -2.8446      2.00000
    121      -2.8101      2.00000
    122      -2.7218      2.00000
    123      -2.6723      2.00000
    124      -2.6621      2.00000
    125      -2.5905      2.00000
    126      -2.5046      2.00000
    127      -2.4777      2.00000
    128      -2.4450      2.00000
    129      -2.3614      2.00000
    130      -2.3109      2.00000
    131      -2.2935      2.00000
    132      -2.2886      2.00000
    133      -2.2026      2.00000
    134      -2.1676      2.00000
    135      -2.1084      2.00000
    136      -2.0878      2.00000
    137      -2.0764      2.00000
    138      -2.0557      2.00000
    139      -1.8709      2.00000
    140      -1.8652      2.00000
    141      -1.8272      2.00000
    142      -1.6540      2.00000
    143      -1.6417      2.00000
    144      -1.6303      2.00000
    145      -1.3526      2.00000
    146      -1.3072      2.00000
    147      -1.3058      2.00000
    148      -1.2438      2.00000
    149      -1.2404      2.00000
    150      -1.2143      2.00000
    151      -1.1642      2.00000
    152      -1.0574      2.00000
    153      -1.0277      2.00001
    154      -0.8154      2.06872
    155      -0.7478      1.87291
    156      -0.6979      1.23284
    157       3.5922      0.00000
    158       3.6322      0.00000
    159       3.6952      0.00000
    160       3.7637      0.00000
    161       3.7835      0.00000
    162       3.8940      0.00000
    163       4.0237      0.00000
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    167       4.2146      0.00000
    168       4.3959      0.00000
    169       4.6183      0.00000
    170       5.1028      0.00000
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    172       5.8607      0.00000
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    174       6.1381      0.00000
    175       6.3197      0.00000
    176       6.3975      0.00000
    177       6.5804      0.00000
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    180       6.7660      0.00000
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    185       7.4691      0.00000
    186       7.6086      0.00000
    187       7.7303      0.00000
    188       7.7435      0.00000
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    194       8.2645      0.00000
    195       8.3171      0.00000
    196       8.4375      0.00000
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    198       8.7076      0.00000
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    200       8.7650      0.00000
    201       8.9237      0.00000
    202       9.0857      0.00000
    203       9.2594      0.00000
    204       9.2766      0.00000
    205       9.2810      0.00000
    206       9.3786      0.00000
    207       9.4442      0.00000
    208       9.5968      0.00000
    209       9.7437      0.00000
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    211       9.7582      0.00000
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    213       9.9963      0.00000
    214      10.1728      0.00000
    215      10.1784      0.00000
    216      10.1918      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0461      2.00000
      2     -22.0062      2.00000
      3     -21.9855      2.00000
      4     -21.9616      2.00000
      5     -21.8668      2.00000
      6     -21.8549      2.00000
      7     -21.8447      2.00000
      8     -21.8336      2.00000
      9     -21.8126      2.00000
     10     -21.8011      2.00000
     11     -21.7843      2.00000
     12     -21.7750      2.00000
     13     -20.0388      2.00000
     14     -20.0344      2.00000
     15     -20.0334      2.00000
     16     -20.0311      2.00000
     17     -19.8051      2.00000
     18     -19.7614      2.00000
     19     -19.7144      2.00000
     20     -19.6919      2.00000
     21     -19.5798      2.00000
     22     -19.5624      2.00000
     23     -19.5528      2.00000
     24     -19.5445      2.00000
     25     -19.5173      2.00000
     26     -19.4896      2.00000
     27     -19.4750      2.00000
     28     -19.4730      2.00000
     29     -14.4678      2.00000
     30     -14.4658      2.00000
     31     -14.4640      2.00000
     32     -14.4619      2.00000
     33      -9.9211      2.00000
     34      -9.8914      2.00000
     35      -9.8392      2.00000
     36      -9.8104      2.00000
     37      -9.7191      2.00000
     38      -9.6558      2.00000
     39      -9.6426      2.00000
     40      -9.6173      2.00000
     41      -9.2392      2.00000
     42      -9.1819      2.00000
     43      -9.0564      2.00000
     44      -9.0246      2.00000
     45      -8.6117      2.00000
     46      -8.6010      2.00000
     47      -8.5863      2.00000
     48      -8.5752      2.00000
     49      -8.4786      2.00000
     50      -8.4170      2.00000
     51      -8.3004      2.00000
     52      -8.2595      2.00000
     53      -8.2440      2.00000
     54      -8.1906      2.00000
     55      -8.1116      2.00000
     56      -7.9656      2.00000
     57      -7.5918      2.00000
     58      -7.5280      2.00000
     59      -7.4536      2.00000
     60      -7.4189      2.00000
     61      -7.4185      2.00000
     62      -7.3928      2.00000
     63      -7.3877      2.00000
     64      -7.3561      2.00000
     65      -7.1428      2.00000
     66      -7.1299      2.00000
     67      -7.0800      2.00000
     68      -7.0572      2.00000
     69      -6.7846      2.00000
     70      -6.7301      2.00000
     71      -6.6858      2.00000
     72      -6.6362      2.00000
     73      -6.5896      2.00000
     74      -6.5632      2.00000
     75      -6.4236      2.00000
     76      -6.3958      2.00000
     77      -6.3081      2.00000
     78      -6.2471      2.00000
     79      -6.2136      2.00000
     80      -6.1393      2.00000
     81      -5.9842      2.00000
     82      -5.8505      2.00000
     83      -5.8445      2.00000
     84      -5.7278      2.00000
     85      -5.6906      2.00000
     86      -5.6174      2.00000
     87      -5.5835      2.00000
     88      -5.5573      2.00000
     89      -5.5097      2.00000
     90      -5.4921      2.00000
     91      -5.4295      2.00000
     92      -5.4184      2.00000
     93      -5.1955      2.00000
     94      -5.1627      2.00000
     95      -5.1502      2.00000
     96      -5.0755      2.00000
     97      -4.8672      2.00000
     98      -4.8105      2.00000
     99      -4.7864      2.00000
    100      -4.6909      2.00000
    101      -4.6802      2.00000
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    103      -4.6246      2.00000
    104      -4.5705      2.00000
    105      -4.5661      2.00000
    106      -4.5122      2.00000
    107      -4.4963      2.00000
    108      -4.4393      2.00000
    109      -4.2526      2.00000
    110      -4.2292      2.00000
    111      -4.1604      2.00000
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    113      -4.1045      2.00000
    114      -4.0466      2.00000
    115      -4.0242      2.00000
    116      -3.9791      2.00000
    117      -3.6301      2.00000
    118      -3.2881      2.00000
    119      -3.2714      2.00000
    120      -3.1068      2.00000
    121      -2.6443      2.00000
    122      -2.6427      2.00000
    123      -2.5925      2.00000
    124      -2.5386      2.00000
    125      -2.4778      2.00000
    126      -2.4318      2.00000
    127      -2.4017      2.00000
    128      -2.3955      2.00000
    129      -2.3092      2.00000
    130      -2.2709      2.00000
    131      -2.2406      2.00000
    132      -2.1997      2.00000
    133      -2.1939      2.00000
    134      -2.1642      2.00000
    135      -2.1452      2.00000
    136      -2.1204      2.00000
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    138      -2.0133      2.00000
    139      -1.9756      2.00000
    140      -1.8604      2.00000
    141      -1.8548      2.00000
    142      -1.7268      2.00000
    143      -1.6658      2.00000
    144      -1.6591      2.00000
    145      -1.3648      2.00000
    146      -1.2942      2.00000
    147      -1.2863      2.00000
    148      -1.2707      2.00000
    149      -1.1891      2.00000
    150      -1.1796      2.00000
    151      -1.0919      2.00000
    152      -1.0399      2.00001
    153      -0.9928      2.00011
    154      -0.9062      2.00730
    155      -0.8501      2.04048
    156      -0.8224      2.06467
    157       3.6035      0.00000
    158       3.6761      0.00000
    159       3.7490      0.00000
    160       3.8148      0.00000
    161       3.8493      0.00000
    162       3.8749      0.00000
    163       3.9501      0.00000
    164       3.9864      0.00000
    165       4.0974      0.00000
    166       4.1568      0.00000
    167       4.2252      0.00000
    168       4.3387      0.00000
    169       4.8227      0.00000
    170       5.2858      0.00000
    171       5.2943      0.00000
    172       5.6491      0.00000
    173       6.0292      0.00000
    174       6.0902      0.00000
    175       6.2628      0.00000
    176       6.3023      0.00000
    177       6.5859      0.00000
    178       6.6012      0.00000
    179       6.7443      0.00000
    180       6.8540      0.00000
    181       6.9327      0.00000
    182       7.0512      0.00000
    183       7.1401      0.00000
    184       7.2970      0.00000
    185       7.4430      0.00000
    186       7.5849      0.00000
    187       7.6262      0.00000
    188       7.8738      0.00000
    189       7.9654      0.00000
    190       7.9949      0.00000
    191       8.1634      0.00000
    192       8.1972      0.00000
    193       8.3449      0.00000
    194       8.4216      0.00000
    195       8.4630      0.00000
    196       8.5288      0.00000
    197       8.6293      0.00000
    198       8.7024      0.00000
    199       8.7896      0.00000
    200       8.9021      0.00000
    201       9.0015      0.00000
    202       9.1245      0.00000
    203       9.1610      0.00000
    204       9.2238      0.00000
    205       9.2472      0.00000
    206       9.2968      0.00000
    207       9.3237      0.00000
    208       9.5390      0.00000
    209       9.6530      0.00000
    210       9.7171      0.00000
    211       9.9635      0.00000
    212      10.0216      0.00000
    213      10.0661      0.00000
    214      10.0996      0.00000
    215      10.1409      0.00000
    216      10.1578      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0418      2.00000
      2     -22.0128      2.00000
      3     -21.9355      2.00000
      4     -21.9311      2.00000
      5     -21.9084      2.00000
      6     -21.8943      2.00000
      7     -21.8436      2.00000
      8     -21.8298      2.00000
      9     -21.8130      2.00000
     10     -21.7997      2.00000
     11     -21.7901      2.00000
     12     -21.7767      2.00000
     13     -20.0366      2.00000
     14     -20.0330      2.00000
     15     -20.0324      2.00000
     16     -20.0306      2.00000
     17     -19.8145      2.00000
     18     -19.7793      2.00000
     19     -19.6573      2.00000
     20     -19.6475      2.00000
     21     -19.6388      2.00000
     22     -19.6332      2.00000
     23     -19.5395      2.00000
     24     -19.5318      2.00000
     25     -19.5021      2.00000
     26     -19.4789      2.00000
     27     -19.4738      2.00000
     28     -19.4721      2.00000
     29     -14.4677      2.00000
     30     -14.4659      2.00000
     31     -14.4638      2.00000
     32     -14.4619      2.00000
     33      -9.8454      2.00000
     34      -9.7945      2.00000
     35      -9.7745      2.00000
     36      -9.7068      2.00000
     37      -9.6743      2.00000
     38      -9.6374      2.00000
     39      -9.5723      2.00000
     40      -9.5265      2.00000
     41      -9.4225      2.00000
     42      -9.2919      2.00000
     43      -9.2450      2.00000
     44      -9.2041      2.00000
     45      -8.7061      2.00000
     46      -8.6943      2.00000
     47      -8.5775      2.00000
     48      -8.5717      2.00000
     49      -8.4454      2.00000
     50      -8.4296      2.00000
     51      -8.2646      2.00000
     52      -8.2586      2.00000
     53      -8.2123      2.00000
     54      -8.1838      2.00000
     55      -8.0550      2.00000
     56      -7.9388      2.00000
     57      -7.5548      2.00000
     58      -7.5187      2.00000
     59      -7.4900      2.00000
     60      -7.4625      2.00000
     61      -7.4238      2.00000
     62      -7.3795      2.00000
     63      -7.3596      2.00000
     64      -7.3436      2.00000
     65      -7.1026      2.00000
     66      -7.0995      2.00000
     67      -7.0733      2.00000
     68      -7.0375      2.00000
     69      -6.7317      2.00000
     70      -6.6758      2.00000
     71      -6.6711      2.00000
     72      -6.6219      2.00000
     73      -6.5960      2.00000
     74      -6.5843      2.00000
     75      -6.4901      2.00000
     76      -6.4879      2.00000
     77      -6.3060      2.00000
     78      -6.3013      2.00000
     79      -6.2262      2.00000
     80      -6.2193      2.00000
     81      -6.0034      2.00000
     82      -5.9219      2.00000
     83      -5.7792      2.00000
     84      -5.7519      2.00000
     85      -5.6549      2.00000
     86      -5.5948      2.00000
     87      -5.5807      2.00000
     88      -5.5479      2.00000
     89      -5.5125      2.00000
     90      -5.4610      2.00000
     91      -5.4125      2.00000
     92      -5.3752      2.00000
     93      -5.2131      2.00000
     94      -5.1962      2.00000
     95      -5.1018      2.00000
     96      -5.0977      2.00000
     97      -4.8534      2.00000
     98      -4.8306      2.00000
     99      -4.7726      2.00000
    100      -4.7235      2.00000
    101      -4.6773      2.00000
    102      -4.6633      2.00000
    103      -4.6141      2.00000
    104      -4.5616      2.00000
    105      -4.5494      2.00000
    106      -4.5136      2.00000
    107      -4.4871      2.00000
    108      -4.4507      2.00000
    109      -4.2627      2.00000
    110      -4.2415      2.00000
    111      -4.2077      2.00000
    112      -4.2032      2.00000
    113      -4.1617      2.00000
    114      -4.0624      2.00000
    115      -4.0585      2.00000
    116      -4.0033      2.00000
    117      -3.4906      2.00000
    118      -3.2123      2.00000
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    120      -2.9908      2.00000
    121      -2.6183      2.00000
    122      -2.6130      2.00000
    123      -2.5441      2.00000
    124      -2.5344      2.00000
    125      -2.4466      2.00000
    126      -2.4227      2.00000
    127      -2.4092      2.00000
    128      -2.3036      2.00000
    129      -2.3022      2.00000
    130      -2.2625      2.00000
    131      -2.2490      2.00000
    132      -2.1941      2.00000
    133      -2.1846      2.00000
    134      -2.1644      2.00000
    135      -2.1173      2.00000
    136      -2.1049      2.00000
    137      -2.0172      2.00000
    138      -2.0159      2.00000
    139      -1.9466      2.00000
    140      -1.9218      2.00000
    141      -1.8359      2.00000
    142      -1.8177      2.00000
    143      -1.7754      2.00000
    144      -1.7221      2.00000
    145      -1.4769      2.00000
    146      -1.4480      2.00000
    147      -1.2758      2.00000
    148      -1.2660      2.00000
    149      -1.1801      2.00000
    150      -1.1449      2.00000
    151      -1.0646      2.00000
    152      -1.0292      2.00001
    153      -1.0065      2.00005
    154      -0.8847      2.01559
    155      -0.8645      2.02843
    156      -0.8233      2.06402
    157       3.5478      0.00000
    158       3.5734      0.00000
    159       3.7225      0.00000
    160       3.7621      0.00000
    161       3.8048      0.00000
    162       3.8636      0.00000
    163       3.9268      0.00000
    164       3.9635      0.00000
    165       4.1968      0.00000
    166       4.2105      0.00000
    167       4.2943      0.00000
    168       4.3705      0.00000
    169       4.9094      0.00000
    170       5.3482      0.00000
    171       5.5829      0.00000
    172       5.7682      0.00000
    173       6.0281      0.00000
    174       6.1429      0.00000
    175       6.1560      0.00000
    176       6.3176      0.00000
    177       6.3338      0.00000
    178       6.4104      0.00000
    179       6.5725      0.00000
    180       6.7104      0.00000
    181       6.9493      0.00000
    182       6.9756      0.00000
    183       7.1232      0.00000
    184       7.1959      0.00000
    185       7.6626      0.00000
    186       7.6804      0.00000
    187       7.8116      0.00000
    188       7.9202      0.00000
    189       7.9342      0.00000
    190       8.0558      0.00000
    191       8.0916      0.00000
    192       8.1268      0.00000
    193       8.2226      0.00000
    194       8.2399      0.00000
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    198       8.6663      0.00000
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    200       8.8988      0.00000
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    207       9.5544      0.00000
    208       9.6813      0.00000
    209       9.7511      0.00000
    210       9.8047      0.00000
    211       9.8861      0.00000
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    213       9.9900      0.00000
    214      10.0889      0.00000
    215      10.1238      0.00000
    216      10.2156      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0198      2.00000
      2     -21.9949      2.00000
      3     -21.9691      2.00000
      4     -21.9536      2.00000
      5     -21.8861      2.00000
      6     -21.8774      2.00000
      7     -21.8497      2.00000
      8     -21.8412      2.00000
      9     -21.8183      2.00000
     10     -21.8047      2.00000
     11     -21.7869      2.00000
     12     -21.7800      2.00000
     13     -20.0354      2.00000
     14     -20.0336      2.00000
     15     -20.0322      2.00000
     16     -20.0307      2.00000
     17     -19.7797      2.00000
     18     -19.7505      2.00000
     19     -19.7015      2.00000
     20     -19.6838      2.00000
     21     -19.6042      2.00000
     22     -19.6024      2.00000
     23     -19.5498      2.00000
     24     -19.5473      2.00000
     25     -19.5090      2.00000
     26     -19.5013      2.00000
     27     -19.4709      2.00000
     28     -19.4651      2.00000
     29     -14.4666      2.00000
     30     -14.4649      2.00000
     31     -14.4646      2.00000
     32     -14.4626      2.00000
     33      -9.8358      2.00000
     34      -9.8051      2.00000
     35      -9.7563      2.00000
     36      -9.7161      2.00000
     37      -9.6378      2.00000
     38      -9.6263      2.00000
     39      -9.5842      2.00000
     40      -9.5590      2.00000
     41      -9.3849      2.00000
     42      -9.2990      2.00000
     43      -9.2653      2.00000
     44      -9.2208      2.00000
     45      -8.7139      2.00000
     46      -8.7065      2.00000
     47      -8.5812      2.00000
     48      -8.5763      2.00000
     49      -8.4123      2.00000
     50      -8.3596      2.00000
     51      -8.3033      2.00000
     52      -8.2773      2.00000
     53      -8.2115      2.00000
     54      -8.1343      2.00000
     55      -8.1145      2.00000
     56      -7.9876      2.00000
     57      -7.5392      2.00000
     58      -7.5199      2.00000
     59      -7.4935      2.00000
     60      -7.4700      2.00000
     61      -7.3998      2.00000
     62      -7.3763      2.00000
     63      -7.3643      2.00000
     64      -7.3455      2.00000
     65      -7.0984      2.00000
     66      -7.0908      2.00000
     67      -7.0765      2.00000
     68      -7.0470      2.00000
     69      -6.7528      2.00000
     70      -6.6884      2.00000
     71      -6.6793      2.00000
     72      -6.6445      2.00000
     73      -6.5746      2.00000
     74      -6.5557      2.00000
     75      -6.4772      2.00000
     76      -6.4314      2.00000
     77      -6.3248      2.00000
     78      -6.3092      2.00000
     79      -6.2460      2.00000
     80      -6.2025      2.00000
     81      -5.9895      2.00000
     82      -5.9277      2.00000
     83      -5.8123      2.00000
     84      -5.7795      2.00000
     85      -5.6418      2.00000
     86      -5.6095      2.00000
     87      -5.5747      2.00000
     88      -5.5407      2.00000
     89      -5.5052      2.00000
     90      -5.4857      2.00000
     91      -5.4179      2.00000
     92      -5.3669      2.00000
     93      -5.2250      2.00000
     94      -5.1641      2.00000
     95      -5.1199      2.00000
     96      -5.1065      2.00000
     97      -4.8879      2.00000
     98      -4.8307      2.00000
     99      -4.7775      2.00000
    100      -4.7391      2.00000
    101      -4.6971      2.00000
    102      -4.6713      2.00000
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    105      -4.5837      2.00000
    106      -4.5146      2.00000
    107      -4.4646      2.00000
    108      -4.4279      2.00000
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    110      -4.2495      2.00000
    111      -4.2426      2.00000
    112      -4.2172      2.00000
    113      -4.1165      2.00000
    114      -4.0423      2.00000
    115      -4.0119      2.00000
    116      -3.8826      2.00000
    117      -3.3342      2.00000
    118      -3.1304      2.00000
    119      -2.9352      2.00000
    120      -2.8801      2.00000
    121      -2.8046      2.00000
    122      -2.7646      2.00000
    123      -2.6235      2.00000
    124      -2.5352      2.00000
    125      -2.4778      2.00000
    126      -2.4234      2.00000
    127      -2.3661      2.00000
    128      -2.3326      2.00000
    129      -2.2976      2.00000
    130      -2.2731      2.00000
    131      -2.2435      2.00000
    132      -2.2121      2.00000
    133      -2.1745      2.00000
    134      -2.1135      2.00000
    135      -2.0790      2.00000
    136      -2.0482      2.00000
    137      -2.0134      2.00000
    138      -1.9906      2.00000
    139      -1.9611      2.00000
    140      -1.9293      2.00000
    141      -1.8621      2.00000
    142      -1.8001      2.00000
    143      -1.7550      2.00000
    144      -1.7391      2.00000
    145      -1.4825      2.00000
    146      -1.4489      2.00000
    147      -1.3481      2.00000
    148      -1.2887      2.00000
    149      -1.2328      2.00000
    150      -1.1710      2.00000
    151      -1.1342      2.00000
    152      -1.1050      2.00000
    153      -0.9562      2.00081
    154      -0.8925      2.01202
    155      -0.8299      2.05884
    156      -0.7746      2.02511
    157       3.5965      0.00000
    158       3.6399      0.00000
    159       3.7029      0.00000
    160       3.7629      0.00000
    161       3.8293      0.00000
    162       3.8769      0.00000
    163       3.9091      0.00000
    164       3.9497      0.00000
    165       4.1311      0.00000
    166       4.2249      0.00000
    167       4.2630      0.00000
    168       4.3347      0.00000
    169       5.0672      0.00000
    170       5.4352      0.00000
    171       5.5023      0.00000
    172       5.7116      0.00000
    173       5.8456      0.00000
    174       5.9921      0.00000
    175       6.0467      0.00000
    176       6.1636      0.00000
    177       6.3440      0.00000
    178       6.3942      0.00000
    179       6.4616      0.00000
    180       6.6039      0.00000
    181       7.0551      0.00000
    182       7.1068      0.00000
    183       7.2672      0.00000
    184       7.3405      0.00000
    185       7.6653      0.00000
    186       7.7628      0.00000
    187       7.8545      0.00000
    188       7.9511      0.00000
    189       8.0361      0.00000
    190       8.0695      0.00000
    191       8.1389      0.00000
    192       8.2209      0.00000
    193       8.3420      0.00000
    194       8.3684      0.00000
    195       8.4284      0.00000
    196       8.4787      0.00000
    197       8.6122      0.00000
    198       8.6648      0.00000
    199       8.8271      0.00000
    200       8.9432      0.00000
    201       9.0510      0.00000
    202       9.1135      0.00000
    203       9.1667      0.00000
    204       9.2750      0.00000
    205       9.3042      0.00000
    206       9.4120      0.00000
    207       9.5119      0.00000
    208       9.5721      0.00000
    209       9.6610      0.00000
    210       9.7470      0.00000
    211       9.8148      0.00000
    212       9.8994      0.00000
    213       9.9858      0.00000
    214      10.0330      0.00000
    215      10.1078      0.00000
    216      10.1529      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0461      2.00000
      2     -22.0062      2.00000
      3     -21.9854      2.00000
      4     -21.9618      2.00000
      5     -21.8666      2.00000
      6     -21.8554      2.00000
      7     -21.8450      2.00000
      8     -21.8326      2.00000
      9     -21.8128      2.00000
     10     -21.8014      2.00000
     11     -21.7842      2.00000
     12     -21.7750      2.00000
     13     -20.0389      2.00000
     14     -20.0343      2.00000
     15     -20.0333      2.00000
     16     -20.0312      2.00000
     17     -19.8051      2.00000
     18     -19.7614      2.00000
     19     -19.7144      2.00000
     20     -19.6919      2.00000
     21     -19.5798      2.00000
     22     -19.5626      2.00000
     23     -19.5527      2.00000
     24     -19.5446      2.00000
     25     -19.5172      2.00000
     26     -19.4895      2.00000
     27     -19.4751      2.00000
     28     -19.4730      2.00000
     29     -14.4679      2.00000
     30     -14.4658      2.00000
     31     -14.4640      2.00000
     32     -14.4619      2.00000
     33      -9.9211      2.00000
     34      -9.8914      2.00000
     35      -9.8392      2.00000
     36      -9.8104      2.00000
     37      -9.7192      2.00000
     38      -9.6557      2.00000
     39      -9.6431      2.00000
     40      -9.6170      2.00000
     41      -9.2396      2.00000
     42      -9.1811      2.00000
     43      -9.0571      2.00000
     44      -9.0242      2.00000
     45      -8.6112      2.00000
     46      -8.6013      2.00000
     47      -8.5869      2.00000
     48      -8.5748      2.00000
     49      -8.4776      2.00000
     50      -8.4182      2.00000
     51      -8.3010      2.00000
     52      -8.2588      2.00000
     53      -8.2433      2.00000
     54      -8.1910      2.00000
     55      -8.1122      2.00000
     56      -7.9651      2.00000
     57      -7.5919      2.00000
     58      -7.5284      2.00000
     59      -7.4529      2.00000
     60      -7.4190      2.00000
     61      -7.4185      2.00000
     62      -7.3927      2.00000
     63      -7.3881      2.00000
     64      -7.3560      2.00000
     65      -7.1432      2.00000
     66      -7.1300      2.00000
     67      -7.0795      2.00000
     68      -7.0574      2.00000
     69      -6.7842      2.00000
     70      -6.7317      2.00000
     71      -6.6838      2.00000
     72      -6.6370      2.00000
     73      -6.5894      2.00000
     74      -6.5638      2.00000
     75      -6.4233      2.00000
     76      -6.3968      2.00000
     77      -6.3055      2.00000
     78      -6.2482      2.00000
     79      -6.2138      2.00000
     80      -6.1398      2.00000
     81      -5.9846      2.00000
     82      -5.8499      2.00000
     83      -5.8440      2.00000
     84      -5.7286      2.00000
     85      -5.6908      2.00000
     86      -5.6163      2.00000
     87      -5.5833      2.00000
     88      -5.5580      2.00000
     89      -5.5098      2.00000
     90      -5.4924      2.00000
     91      -5.4300      2.00000
     92      -5.4176      2.00000
     93      -5.1976      2.00000
     94      -5.1613      2.00000
     95      -5.1494      2.00000
     96      -5.0761      2.00000
     97      -4.8643      2.00000
     98      -4.8137      2.00000
     99      -4.7866      2.00000
    100      -4.6913      2.00000
    101      -4.6803      2.00000
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    103      -4.6242      2.00000
    104      -4.5693      2.00000
    105      -4.5657      2.00000
    106      -4.5133      2.00000
    107      -4.4965      2.00000
    108      -4.4389      2.00000
    109      -4.2516      2.00000
    110      -4.2303      2.00000
    111      -4.1611      2.00000
    112      -4.1444      2.00000
    113      -4.1041      2.00000
    114      -4.0451      2.00000
    115      -4.0249      2.00000
    116      -3.9796      2.00000
    117      -3.6304      2.00000
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    120      -3.1064      2.00000
    121      -2.6444      2.00000
    122      -2.6417      2.00000
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    125      -2.4788      2.00000
    126      -2.4318      2.00000
    127      -2.3995      2.00000
    128      -2.3968      2.00000
    129      -2.3089      2.00000
    130      -2.2702      2.00000
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    135      -2.1448      2.00000
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    139      -1.9760      2.00000
    140      -1.8600      2.00000
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    145      -1.3650      2.00000
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    147      -1.2854      2.00000
    148      -1.2709      2.00000
    149      -1.1883      2.00000
    150      -1.1808      2.00000
    151      -1.0927      2.00000
    152      -1.0394      2.00001
    153      -0.9925      2.00012
    154      -0.9065      2.00724
    155      -0.8502      2.04044
    156      -0.8223      2.06473
    157       3.6039      0.00000
    158       3.6763      0.00000
    159       3.7478      0.00000
    160       3.8159      0.00000
    161       3.8489      0.00000
    162       3.8744      0.00000
    163       3.9514      0.00000
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    165       4.0970      0.00000
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    168       4.3388      0.00000
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    170       5.2859      0.00000
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    172       5.6494      0.00000
    173       6.0301      0.00000
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    177       6.5866      0.00000
    178       6.6036      0.00000
    179       6.7465      0.00000
    180       6.8540      0.00000
    181       6.9315      0.00000
    182       7.0512      0.00000
    183       7.1394      0.00000
    184       7.2968      0.00000
    185       7.4430      0.00000
    186       7.5852      0.00000
    187       7.6267      0.00000
    188       7.8725      0.00000
    189       7.9658      0.00000
    190       7.9943      0.00000
    191       8.1629      0.00000
    192       8.1972      0.00000
    193       8.3440      0.00000
    194       8.4214      0.00000
    195       8.4662      0.00000
    196       8.5283      0.00000
    197       8.6281      0.00000
    198       8.7011      0.00000
    199       8.7921      0.00000
    200       8.9027      0.00000
    201       9.0006      0.00000
    202       9.1236      0.00000
    203       9.1618      0.00000
    204       9.2237      0.00000
    205       9.2464      0.00000
    206       9.2981      0.00000
    207       9.3236      0.00000
    208       9.5374      0.00000
    209       9.6530      0.00000
    210       9.7185      0.00000
    211       9.9640      0.00000
    212      10.0202      0.00000
    213      10.0673      0.00000
    214      10.0975      0.00000
    215      10.1430      0.00000
    216      10.1608      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0202      2.00000
      2     -21.9947      2.00000
      3     -21.9688      2.00000
      4     -21.9534      2.00000
      5     -21.8880      2.00000
      6     -21.8766      2.00000
      7     -21.8485      2.00000
      8     -21.8400      2.00000
      9     -21.8206      2.00000
     10     -21.8038      2.00000
     11     -21.7895      2.00000
     12     -21.7777      2.00000
     13     -20.0354      2.00000
     14     -20.0336      2.00000
     15     -20.0322      2.00000
     16     -20.0307      2.00000
     17     -19.7797      2.00000
     18     -19.7504      2.00000
     19     -19.7017      2.00000
     20     -19.6837      2.00000
     21     -19.6042      2.00000
     22     -19.6025      2.00000
     23     -19.5502      2.00000
     24     -19.5469      2.00000
     25     -19.5084      2.00000
     26     -19.5017      2.00000
     27     -19.4702      2.00000
     28     -19.4658      2.00000
     29     -14.4666      2.00000
     30     -14.4650      2.00000
     31     -14.4645      2.00000
     32     -14.4626      2.00000
     33      -9.8358      2.00000
     34      -9.8052      2.00000
     35      -9.7561      2.00000
     36      -9.7162      2.00000
     37      -9.6384      2.00000
     38      -9.6259      2.00000
     39      -9.5838      2.00000
     40      -9.5592      2.00000
     41      -9.3853      2.00000
     42      -9.2986      2.00000
     43      -9.2657      2.00000
     44      -9.2204      2.00000
     45      -8.7184      2.00000
     46      -8.7021      2.00000
     47      -8.5849      2.00000
     48      -8.5721      2.00000
     49      -8.4117      2.00000
     50      -8.3608      2.00000
     51      -8.3029      2.00000
     52      -8.2775      2.00000
     53      -8.2112      2.00000
     54      -8.1351      2.00000
     55      -8.1139      2.00000
     56      -7.9875      2.00000
     57      -7.5388      2.00000
     58      -7.5203      2.00000
     59      -7.4937      2.00000
     60      -7.4704      2.00000
     61      -7.3997      2.00000
     62      -7.3758      2.00000
     63      -7.3637      2.00000
     64      -7.3459      2.00000
     65      -7.0986      2.00000
     66      -7.0911      2.00000
     67      -7.0762      2.00000
     68      -7.0471      2.00000
     69      -6.7527      2.00000
     70      -6.6891      2.00000
     71      -6.6779      2.00000
     72      -6.6464      2.00000
     73      -6.5749      2.00000
     74      -6.5545      2.00000
     75      -6.4777      2.00000
     76      -6.4303      2.00000
     77      -6.3227      2.00000
     78      -6.3107      2.00000
     79      -6.2460      2.00000
     80      -6.2032      2.00000
     81      -5.9900      2.00000
     82      -5.9278      2.00000
     83      -5.8123      2.00000
     84      -5.7788      2.00000
     85      -5.6426      2.00000
     86      -5.6097      2.00000
     87      -5.5752      2.00000
     88      -5.5406      2.00000
     89      -5.5039      2.00000
     90      -5.4861      2.00000
     91      -5.4182      2.00000
     92      -5.3670      2.00000
     93      -5.2235      2.00000
     94      -5.1651      2.00000
     95      -5.1212      2.00000
     96      -5.1045      2.00000
     97      -4.8889      2.00000
     98      -4.8314      2.00000
     99      -4.7758      2.00000
    100      -4.7389      2.00000
    101      -4.6991      2.00000
    102      -4.6698      2.00000
    103      -4.6268      2.00000
    104      -4.6147      2.00000
    105      -4.5839      2.00000
    106      -4.5150      2.00000
    107      -4.4643      2.00000
    108      -4.4274      2.00000
    109      -4.2674      2.00000
    110      -4.2487      2.00000
    111      -4.2415      2.00000
    112      -4.2181      2.00000
    113      -4.1163      2.00000
    114      -4.0413      2.00000
    115      -4.0127      2.00000
    116      -3.8826      2.00000
    117      -3.3343      2.00000
    118      -3.1307      2.00000
    119      -2.9350      2.00000
    120      -2.8801      2.00000
    121      -2.8044      2.00000
    122      -2.7648      2.00000
    123      -2.6215      2.00000
    124      -2.5369      2.00000
    125      -2.4782      2.00000
    126      -2.4235      2.00000
    127      -2.3656      2.00000
    128      -2.3334      2.00000
    129      -2.2973      2.00000
    130      -2.2729      2.00000
    131      -2.2436      2.00000
    132      -2.2123      2.00000
    133      -2.1750      2.00000
    134      -2.1128      2.00000
    135      -2.0785      2.00000
    136      -2.0488      2.00000
    137      -2.0129      2.00000
    138      -1.9914      2.00000
    139      -1.9612      2.00000
    140      -1.9279      2.00000
    141      -1.8620      2.00000
    142      -1.8007      2.00000
    143      -1.7558      2.00000
    144      -1.7386      2.00000
    145      -1.4830      2.00000
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    150      -1.1696      2.00000
    151      -1.1345      2.00000
    152      -1.1057      2.00000
    153      -0.9548      2.00087
    154      -0.8933      2.01167
    155      -0.8302      2.05860
    156      -0.7744      2.02416
    157       3.5954      0.00000
    158       3.6426      0.00000
    159       3.7019      0.00000
    160       3.7624      0.00000
    161       3.8256      0.00000
    162       3.8833      0.00000
    163       3.9041      0.00000
    164       3.9527      0.00000
    165       4.1322      0.00000
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    167       4.2736      0.00000
    168       4.3325      0.00000
    169       5.0670      0.00000
    170       5.4352      0.00000
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    175       6.0442      0.00000
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    177       6.3431      0.00000
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    179       6.4614      0.00000
    180       6.6034      0.00000
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    184       7.3397      0.00000
    185       7.6646      0.00000
    186       7.7645      0.00000
    187       7.8531      0.00000
    188       7.9514      0.00000
    189       8.0364      0.00000
    190       8.0685      0.00000
    191       8.1398      0.00000
    192       8.2202      0.00000
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    199       8.8270      0.00000
    200       8.9430      0.00000
    201       9.0514      0.00000
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    203       9.1677      0.00000
    204       9.2745      0.00000
    205       9.3030      0.00000
    206       9.4116      0.00000
    207       9.5102      0.00000
    208       9.5715      0.00000
    209       9.6620      0.00000
    210       9.7467      0.00000
    211       9.8150      0.00000
    212       9.8994      0.00000
    213       9.9863      0.00000
    214      10.0361      0.00000
    215      10.1091      0.00000
    216      10.1501      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0414      2.00000
      2     -22.0136      2.00000
      3     -21.9354      2.00000
      4     -21.9311      2.00000
      5     -21.9027      2.00000
      6     -21.8986      2.00000
      7     -21.8498      2.00000
      8     -21.8257      2.00000
      9     -21.8087      2.00000
     10     -21.8021      2.00000
     11     -21.7906      2.00000
     12     -21.7772      2.00000
     13     -20.0367      2.00000
     14     -20.0329      2.00000
     15     -20.0324      2.00000
     16     -20.0307      2.00000
     17     -19.8144      2.00000
     18     -19.7795      2.00000
     19     -19.6566      2.00000
     20     -19.6475      2.00000
     21     -19.6383      2.00000
     22     -19.6341      2.00000
     23     -19.5392      2.00000
     24     -19.5337      2.00000
     25     -19.4994      2.00000
     26     -19.4797      2.00000
     27     -19.4739      2.00000
     28     -19.4723      2.00000
     29     -14.4677      2.00000
     30     -14.4659      2.00000
     31     -14.4638      2.00000
     32     -14.4619      2.00000
     33      -9.8453      2.00000
     34      -9.7953      2.00000
     35      -9.7744      2.00000
     36      -9.7055      2.00000
     37      -9.6739      2.00000
     38      -9.6376      2.00000
     39      -9.5739      2.00000
     40      -9.5260      2.00000
     41      -9.4222      2.00000
     42      -9.2925      2.00000
     43      -9.2450      2.00000
     44      -9.2036      2.00000
     45      -8.7062      2.00000
     46      -8.6941      2.00000
     47      -8.5775      2.00000
     48      -8.5720      2.00000
     49      -8.4453      2.00000
     50      -8.4294      2.00000
     51      -8.2645      2.00000
     52      -8.2586      2.00000
     53      -8.2122      2.00000
     54      -8.1843      2.00000
     55      -8.0551      2.00000
     56      -7.9385      2.00000
     57      -7.5548      2.00000
     58      -7.5186      2.00000
     59      -7.4899      2.00000
     60      -7.4627      2.00000
     61      -7.4237      2.00000
     62      -7.3797      2.00000
     63      -7.3600      2.00000
     64      -7.3432      2.00000
     65      -7.1020      2.00000
     66      -7.0998      2.00000
     67      -7.0729      2.00000
     68      -7.0381      2.00000
     69      -6.7315      2.00000
     70      -6.6757      2.00000
     71      -6.6710      2.00000
     72      -6.6226      2.00000
     73      -6.5959      2.00000
     74      -6.5846      2.00000
     75      -6.4900      2.00000
     76      -6.4876      2.00000
     77      -6.3059      2.00000
     78      -6.3014      2.00000
     79      -6.2259      2.00000
     80      -6.2194      2.00000
     81      -6.0035      2.00000
     82      -5.9217      2.00000
     83      -5.7792      2.00000
     84      -5.7522      2.00000
     85      -5.6558      2.00000
     86      -5.5933      2.00000
     87      -5.5806      2.00000
     88      -5.5481      2.00000
     89      -5.5115      2.00000
     90      -5.4616      2.00000
     91      -5.4138      2.00000
     92      -5.3743      2.00000
     93      -5.2132      2.00000
     94      -5.1966      2.00000
     95      -5.1007      2.00000
     96      -5.0988      2.00000
     97      -4.8523      2.00000
     98      -4.8318      2.00000
     99      -4.7713      2.00000
    100      -4.7251      2.00000
    101      -4.6768      2.00000
    102      -4.6646      2.00000
    103      -4.6119      2.00000
    104      -4.5633      2.00000
    105      -4.5492      2.00000
    106      -4.5134      2.00000
    107      -4.4863      2.00000
    108      -4.4508      2.00000
    109      -4.2634      2.00000
    110      -4.2417      2.00000
    111      -4.2072      2.00000
    112      -4.2047      2.00000
    113      -4.1602      2.00000
    114      -4.0622      2.00000
    115      -4.0585      2.00000
    116      -4.0032      2.00000
    117      -3.4908      2.00000
    118      -3.2119      2.00000
    119      -3.0637      2.00000
    120      -2.9911      2.00000
    121      -2.6186      2.00000
    122      -2.6129      2.00000
    123      -2.5442      2.00000
    124      -2.5341      2.00000
    125      -2.4467      2.00000
    126      -2.4228      2.00000
    127      -2.4092      2.00000
    128      -2.3027      2.00000
    129      -2.3016      2.00000
    130      -2.2644      2.00000
    131      -2.2493      2.00000
    132      -2.1940      2.00000
    133      -2.1837      2.00000
    134      -2.1651      2.00000
    135      -2.1167      2.00000
    136      -2.1052      2.00000
    137      -2.0180      2.00000
    138      -2.0146      2.00000
    139      -1.9463      2.00000
    140      -1.9222      2.00000
    141      -1.8361      2.00000
    142      -1.8178      2.00000
    143      -1.7747      2.00000
    144      -1.7222      2.00000
    145      -1.4774      2.00000
    146      -1.4480      2.00000
    147      -1.2749      2.00000
    148      -1.2692      2.00000
    149      -1.1768      2.00000
    150      -1.1458      2.00000
    151      -1.0652      2.00000
    152      -1.0281      2.00001
    153      -1.0066      2.00005
    154      -0.8855      2.01522
    155      -0.8646      2.02840
    156      -0.8231      2.06417
    157       3.5483      0.00000
    158       3.5730      0.00000
    159       3.7243      0.00000
    160       3.7603      0.00000
    161       3.8029      0.00000
    162       3.8650      0.00000
    163       3.9268      0.00000
    164       3.9642      0.00000
    165       4.2000      0.00000
    166       4.2084      0.00000
    167       4.2913      0.00000
    168       4.3722      0.00000
    169       4.9094      0.00000
    170       5.3482      0.00000
    171       5.5821      0.00000
    172       5.7681      0.00000
    173       6.0276      0.00000
    174       6.1434      0.00000
    175       6.1579      0.00000
    176       6.3168      0.00000
    177       6.3378      0.00000
    178       6.4059      0.00000
    179       6.5724      0.00000
    180       6.7108      0.00000
    181       6.9492      0.00000
    182       6.9754      0.00000
    183       7.1234      0.00000
    184       7.1957      0.00000
    185       7.6628      0.00000
    186       7.6807      0.00000
    187       7.8111      0.00000
    188       7.9206      0.00000
    189       7.9327      0.00000
    190       8.0557      0.00000
    191       8.0920      0.00000
    192       8.1268      0.00000
    193       8.2226      0.00000
    194       8.2401      0.00000
    195       8.3939      0.00000
    196       8.5060      0.00000
    197       8.5410      0.00000
    198       8.6670      0.00000
    199       8.8134      0.00000
    200       8.8983      0.00000
    201       8.9016      0.00000
    202       9.0848      0.00000
    203       9.1822      0.00000
    204       9.2046      0.00000
    205       9.2537      0.00000
    206       9.4714      0.00000
    207       9.5538      0.00000
    208       9.6830      0.00000
    209       9.7509      0.00000
    210       9.8053      0.00000
    211       9.8847      0.00000
    212       9.9200      0.00000
    213       9.9895      0.00000
    214      10.0901      0.00000
    215      10.1241      0.00000
    216      10.2164      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0197      2.00000
      2     -21.9959      2.00000
      3     -21.9677      2.00000
      4     -21.9537      2.00000
      5     -21.8858      2.00000
      6     -21.8779      2.00000
      7     -21.8529      2.00000
      8     -21.8374      2.00000
      9     -21.8181      2.00000
     10     -21.8055      2.00000
     11     -21.7897      2.00000
     12     -21.7776      2.00000
     13     -20.0354      2.00000
     14     -20.0336      2.00000
     15     -20.0320      2.00000
     16     -20.0308      2.00000
     17     -19.7796      2.00000
     18     -19.7507      2.00000
     19     -19.7011      2.00000
     20     -19.6839      2.00000
     21     -19.6045      2.00000
     22     -19.6021      2.00000
     23     -19.5515      2.00000
     24     -19.5460      2.00000
     25     -19.5069      2.00000
     26     -19.5029      2.00000
     27     -19.4702      2.00000
     28     -19.4659      2.00000
     29     -14.4666      2.00000
     30     -14.4649      2.00000
     31     -14.4646      2.00000
     32     -14.4626      2.00000
     33      -9.8355      2.00000
     34      -9.8059      2.00000
     35      -9.7564      2.00000
     36      -9.7152      2.00000
     37      -9.6378      2.00000
     38      -9.6255      2.00000
     39      -9.5853      2.00000
     40      -9.5591      2.00000
     41      -9.3849      2.00000
     42      -9.2992      2.00000
     43      -9.2664      2.00000
     44      -9.2194      2.00000
     45      -8.7183      2.00000
     46      -8.7022      2.00000
     47      -8.5847      2.00000
     48      -8.5723      2.00000
     49      -8.4124      2.00000
     50      -8.3598      2.00000
     51      -8.3034      2.00000
     52      -8.2771      2.00000
     53      -8.2113      2.00000
     54      -8.1353      2.00000
     55      -8.1138      2.00000
     56      -7.9874      2.00000
     57      -7.5392      2.00000
     58      -7.5207      2.00000
     59      -7.4931      2.00000
     60      -7.4701      2.00000
     61      -7.3995      2.00000
     62      -7.3764      2.00000
     63      -7.3639      2.00000
     64      -7.3456      2.00000
     65      -7.0982      2.00000
     66      -7.0907      2.00000
     67      -7.0764      2.00000
     68      -7.0477      2.00000
     69      -6.7526      2.00000
     70      -6.6885      2.00000
     71      -6.6793      2.00000
     72      -6.6445      2.00000
     73      -6.5748      2.00000
     74      -6.5562      2.00000
     75      -6.4771      2.00000
     76      -6.4309      2.00000
     77      -6.3236      2.00000
     78      -6.3097      2.00000
     79      -6.2459      2.00000
     80      -6.2029      2.00000
     81      -5.9902      2.00000
     82      -5.9275      2.00000
     83      -5.8119      2.00000
     84      -5.7797      2.00000
     85      -5.6427      2.00000
     86      -5.6095      2.00000
     87      -5.5747      2.00000
     88      -5.5407      2.00000
     89      -5.5038      2.00000
     90      -5.4858      2.00000
     91      -5.4173      2.00000
     92      -5.3683      2.00000
     93      -5.2254      2.00000
     94      -5.1634      2.00000
     95      -5.1199      2.00000
     96      -5.1058      2.00000
     97      -4.8893      2.00000
     98      -4.8303      2.00000
     99      -4.7789      2.00000
    100      -4.7398      2.00000
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    106      -4.5147      2.00000
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    110      -4.2503      2.00000
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    116      -3.8830      2.00000
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    150      -1.1697      2.00000
    151      -1.1340      2.00000
    152      -1.1050      2.00000
    153      -0.9566      2.00079
    154      -0.8914      2.01246
    155      -0.8308      2.05804
    156      -0.7744      2.02437
    157       3.5955      0.00000
    158       3.6423      0.00000
    159       3.7028      0.00000
    160       3.7626      0.00000
    161       3.8253      0.00000
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    170       5.4345      0.00000
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    187       7.8538      0.00000
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    189       8.0361      0.00000
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    213       9.9886      0.00000
    214      10.0319      0.00000
    215      10.1088      0.00000
    216      10.1504      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0195      2.00000
      2     -21.9959      2.00000
      3     -21.9681      2.00000
      4     -21.9540      2.00000
      5     -21.8841      2.00000
      6     -21.8782      2.00000
      7     -21.8551      2.00000
      8     -21.8373      2.00000
      9     -21.8170      2.00000
     10     -21.8053      2.00000
     11     -21.7883      2.00000
     12     -21.7792      2.00000
     13     -20.0356      2.00000
     14     -20.0334      2.00000
     15     -20.0321      2.00000
     16     -20.0308      2.00000
     17     -19.7795      2.00000
     18     -19.7508      2.00000
     19     -19.7012      2.00000
     20     -19.6839      2.00000
     21     -19.6047      2.00000
     22     -19.6018      2.00000
     23     -19.5517      2.00000
     24     -19.5459      2.00000
     25     -19.5077      2.00000
     26     -19.5022      2.00000
     27     -19.4709      2.00000
     28     -19.4651      2.00000
     29     -14.4666      2.00000
     30     -14.4650      2.00000
     31     -14.4645      2.00000
     32     -14.4626      2.00000
     33      -9.8354      2.00000
     34      -9.8063      2.00000
     35      -9.7562      2.00000
     36      -9.7147      2.00000
     37      -9.6382      2.00000
     38      -9.6260      2.00000
     39      -9.5856      2.00000
     40      -9.5584      2.00000
     41      -9.3848      2.00000
     42      -9.2986      2.00000
     43      -9.2662      2.00000
     44      -9.2201      2.00000
     45      -8.7143      2.00000
     46      -8.7061      2.00000
     47      -8.5811      2.00000
     48      -8.5763      2.00000
     49      -8.4116      2.00000
     50      -8.3608      2.00000
     51      -8.3029      2.00000
     52      -8.2773      2.00000
     53      -8.2107      2.00000
     54      -8.1361      2.00000
     55      -8.1137      2.00000
     56      -7.9873      2.00000
     57      -7.5388      2.00000
     58      -7.5197      2.00000
     59      -7.4942      2.00000
     60      -7.4701      2.00000
     61      -7.3995      2.00000
     62      -7.3763      2.00000
     63      -7.3641      2.00000
     64      -7.3455      2.00000
     65      -7.0981      2.00000
     66      -7.0913      2.00000
     67      -7.0761      2.00000
     68      -7.0474      2.00000
     69      -6.7528      2.00000
     70      -6.6891      2.00000
     71      -6.6773      2.00000
     72      -6.6461      2.00000
     73      -6.5757      2.00000
     74      -6.5550      2.00000
     75      -6.4778      2.00000
     76      -6.4306      2.00000
     77      -6.3227      2.00000
     78      -6.3106      2.00000
     79      -6.2461      2.00000
     80      -6.2023      2.00000
     81      -5.9895      2.00000
     82      -5.9282      2.00000
     83      -5.8121      2.00000
     84      -5.7794      2.00000
     85      -5.6424      2.00000
     86      -5.6096      2.00000
     87      -5.5748      2.00000
     88      -5.5407      2.00000
     89      -5.5048      2.00000
     90      -5.4848      2.00000
     91      -5.4194      2.00000
     92      -5.3663      2.00000
     93      -5.2236      2.00000
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     95      -5.1200      2.00000
     96      -5.1056      2.00000
     97      -4.8890      2.00000
     98      -4.8306      2.00000
     99      -4.7769      2.00000
    100      -4.7398      2.00000
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    140      -1.9289      2.00000
    141      -1.8617      2.00000
    142      -1.8007      2.00000
    143      -1.7558      2.00000
    144      -1.7382      2.00000
    145      -1.4838      2.00000
    146      -1.4487      2.00000
    147      -1.3476      2.00000
    148      -1.2885      2.00000
    149      -1.2348      2.00000
    150      -1.1684      2.00000
    151      -1.1341      2.00000
    152      -1.1055      2.00000
    153      -0.9561      2.00082
    154      -0.8916      2.01240
    155      -0.8308      2.05803
    156      -0.7747      2.02546
    157       3.5967      0.00000
    158       3.6411      0.00000
    159       3.7020      0.00000
    160       3.7615      0.00000
    161       3.8293      0.00000
    162       3.8765      0.00000
    163       3.9063      0.00000
    164       3.9545      0.00000
    165       4.1353      0.00000
    166       4.2152      0.00000
    167       4.2653      0.00000
    168       4.3373      0.00000
    169       5.0672      0.00000
    170       5.4344      0.00000
    171       5.5028      0.00000
    172       5.7120      0.00000
    173       5.8475      0.00000
    174       5.9881      0.00000
    175       6.0457      0.00000
    176       6.1664      0.00000
    177       6.3456      0.00000
    178       6.3968      0.00000
    179       6.4579      0.00000
    180       6.6037      0.00000
    181       7.0568      0.00000
    182       7.1051      0.00000
    183       7.2684      0.00000
    184       7.3389      0.00000
    185       7.6654      0.00000
    186       7.7639      0.00000
    187       7.8526      0.00000
    188       7.9517      0.00000
    189       8.0366      0.00000
    190       8.0683      0.00000
    191       8.1397      0.00000
    192       8.2212      0.00000
    193       8.3406      0.00000
    194       8.3685      0.00000
    195       8.4287      0.00000
    196       8.4793      0.00000
    197       8.6127      0.00000
    198       8.6655      0.00000
    199       8.8266      0.00000
    200       8.9438      0.00000
    201       9.0513      0.00000
    202       9.1140      0.00000
    203       9.1670      0.00000
    204       9.2758      0.00000
    205       9.3024      0.00000
    206       9.4118      0.00000
    207       9.5111      0.00000
    208       9.5725      0.00000
    209       9.6629      0.00000
    210       9.7458      0.00000
    211       9.8146      0.00000
    212       9.8986      0.00000
    213       9.9868      0.00000
    214      10.0325      0.00000
    215      10.1098      0.00000
    216      10.1490      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.968 -15.843   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.843  19.381  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.512  -0.017  -0.070  11.626   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.406   0.094   0.040  11.484
 -0.127   0.162  11.626   0.022   0.094 -14.099  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.484  -0.126  -0.054 -13.908
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.562   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.128
 17        1.571   3.568   0.000   5.139
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.131
 21        1.570   3.564   0.000   5.134
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.875   1.709   0.000   2.584
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.630   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.391   9.915  10.685
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.945 131.277  39.663 249.885

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.53: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.62905 -2965.26752 -3818.06182     0.20584    -2.34251    -1.05550
  Hartree  3195.90125  3660.71362  3275.92863    -0.01258    -0.95670    -0.51924
  E(xc)   -1437.43321 -1435.03193 -1436.91076     0.00016    -0.00169    -0.00057
  Local   -3193.72707 -4499.43936 -3311.23267    -0.13549     3.04017     1.49735
  n-local  -948.42446  -979.48706  -965.37380    -0.01413     0.02629     0.01483
  augment   313.69583   319.29313   317.88308    -0.00034     0.00361    -0.00328
  Kinetic  5261.31553  5254.29497  5293.74720    -0.01044     0.08423    -0.03996
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89255     0.26959     1.17361     0.03301    -0.14660    -0.10638
  in kB       1.87141     0.56525     2.46069     0.06921    -0.30737    -0.22305
  external pressure =        1.63 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.911E+02 -.114E+03   -.882E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.191E-02 0.280E-03 -.356E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.300E-03 0.149E-03 0.309E-02
   0.100E+03 0.910E+02 -.114E+03   -.884E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.155E-02 -.182E-03 -.338E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.479E-03 0.700E-04 0.323E-02
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.746E+01 -.117E+02   -.114E-02 0.191E-03 -.290E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.632E-03 -.227E-03 0.308E-02
   0.834E+02 0.985E+02 -.105E+03   -.123E+03 -.911E+02 0.117E+03   0.392E+02 -.743E+01 -.117E+02   0.319E-03 -.348E-03 -.397E-02
   -.833E+02 -.987E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.746E+01 -.117E+02   -.670E-03 -.374E-03 0.348E-02
   -.759E+02 -.888E+02 0.125E+03   0.112E+03 0.768E+02 -.145E+03   -.363E+02 0.120E+02 0.195E+02   -.247E-03 0.301E-04 -.281E-02
   0.758E+02 0.890E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.224E-03 0.949E-03 0.231E-02
   -.757E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.747E-03 0.578E-04 -.146E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.394E-03 0.338E-03 0.113E-02
   -.642E+02 -.752E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.569E-03 0.190E-03 -.161E-02
   0.641E+02 0.752E+02 0.128E+03   -.471E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.150E-02 0.364E-03 0.187E-02
   -.640E+02 0.752E+02 0.127E+03   0.470E+02 -.108E+03 -.147E+03   0.169E+02 0.327E+02 0.194E+02   0.639E-03 -.333E-03 -.247E-02
   0.642E+02 -.752E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.925E-03 0.175E-03 0.158E-02
   -.824E+02 -.160E+03 -.138E+01   0.919E+02 0.183E+03 -.327E+02   -.942E+01 -.231E+02 0.337E+02   0.853E-03 0.279E-02 0.477E-02
   0.820E+02 0.160E+03 -.492E+01   -.913E+02 -.183E+03 -.286E+02   0.931E+01 0.228E+02 0.335E+02   -.487E-03 -.629E-03 0.332E-02
   -.820E+02 0.160E+03 -.476E+01   0.913E+02 -.183E+03 -.288E+02   -.931E+01 0.228E+02 0.335E+02   -.622E-03 -.282E-03 -.351E-02
   0.820E+02 -.160E+03 -.489E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.243E-03 0.457E-03 0.292E-02
   0.102E+02 -.161E+03 0.347E+01   -.200E+02 0.185E+03 0.304E+02   0.980E+01 -.245E+02 -.337E+02   0.937E-03 -.129E-02 -.273E-02
   -.997E+01 0.161E+03 0.405E+01   0.198E+02 -.185E+03 0.298E+02   -.983E+01 0.245E+02 -.338E+02   -.856E-05 -.144E-03 0.889E-03
   0.993E+01 0.161E+03 0.415E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   0.409E-04 -.266E-03 -.908E-04
   -.995E+01 -.161E+03 0.411E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   0.269E-03 0.146E-03 0.575E-03
   -.588E+02 0.811E+02 0.411E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.494E+01 0.395E+01   -.650E-03 0.390E-03 -.211E-02
   0.587E+02 -.811E+02 0.409E+02   -.631E+02 0.861E+02 -.449E+02   0.439E+01 -.494E+01 0.395E+01   0.635E-03 -.134E-03 0.219E-02
   -.587E+02 -.811E+02 0.411E+02   0.631E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.622E-03 -.657E-04 -.199E-02
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.449E+02   0.439E+01 0.494E+01 0.395E+01   -.575E-03 -.715E-04 0.209E-02
   0.424E+02 0.388E+02 -.921E+02   -.454E+02 -.422E+02 0.985E+02   0.301E+01 0.343E+01 -.636E+01   -.481E-03 -.637E-04 -.194E-02
   -.425E+02 -.387E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.629E-03 0.141E-03 0.162E-02
   0.426E+02 -.387E+02 -.921E+02   -.456E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.636E+01   0.682E-03 -.737E-05 -.173E-02
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.301E+01 0.343E+01 -.636E+01   -.627E-03 0.890E-04 0.150E-02
   -.265E+02 0.112E+03 -.586E+01   0.267E+02 -.120E+03 0.597E+01   -.272E+00 0.775E+01 0.136E+00   0.319E-03 0.495E-03 -.122E-02
   0.271E+02 -.110E+03 -.474E+01   -.274E+02 0.118E+03 0.459E+01   0.290E+00 -.777E+01 0.152E+00   -.169E-03 0.131E-03 0.161E-02
   -.271E+02 -.110E+03 -.464E+01   0.274E+02 0.118E+03 0.450E+01   -.290E+00 -.777E+01 0.151E+00   -.366E-03 0.102E-03 -.131E-02
   0.271E+02 0.110E+03 -.471E+01   -.274E+02 -.118E+03 0.456E+01   0.290E+00 0.777E+01 0.151E+00   0.194E-04 -.254E-04 0.120E-02
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.808E-04 0.117E-04 -.552E-03
   0.327E+02 -.361E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.316E+01 -.372E+01 0.292E+01   0.200E-03 -.344E-04 0.628E-03
   -.327E+02 -.361E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   0.172E-03 0.519E-04 -.408E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.133E-03 -.470E-04 0.410E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.504E+02   0.222E+01 0.247E+01 -.466E+01   -.217E-03 -.104E-03 -.648E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.147E-03 0.163E-04 0.589E-03
   0.202E+02 -.207E+02 -.458E+02   -.224E+02 0.232E+02 0.504E+02   0.222E+01 -.247E+01 -.466E+01   0.254E-03 0.460E-04 -.643E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.105E-03 0.375E-04 0.566E-03
   -.708E+01 0.549E+02 -.722E+00   0.739E+01 -.605E+02 0.630E+00   -.312E+00 0.569E+01 0.939E-01   0.696E-04 0.712E-04 -.319E-03
   0.709E+01 -.548E+02 -.762E+00   -.740E+01 0.604E+02 0.663E+00   0.312E+00 -.569E+01 0.949E-01   -.333E-04 0.375E-04 0.468E-03
   -.709E+01 -.548E+02 -.736E+00   0.740E+01 0.604E+02 0.639E+00   -.312E+00 -.569E+01 0.945E-01   -.983E-04 0.136E-03 -.374E-03
   0.709E+01 0.548E+02 -.752E+00   -.740E+01 -.604E+02 0.654E+00   0.312E+00 0.569E+01 0.947E-01   0.173E-04 -.223E-04 0.381E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.812E-04 -.101E-03 -.499E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.849E-04 -.106E-04 0.457E-03
   -.117E+02 0.277E+02 0.235E+02   0.123E+02 -.337E+02 -.261E+02   -.509E+00 0.593E+01 0.257E+01   0.152E-03 -.240E-04 -.656E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.202E-04 0.156E-04 0.545E-03
   0.360E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.201E-04 -.555E-04 -.557E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.352E+02   0.728E+00 -.464E+01 0.479E+01   0.972E-04 -.440E-04 0.525E-03
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.206E-03 0.217E-03 -.870E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.352E+02   0.728E+00 0.464E+01 0.479E+01   -.175E-04 0.566E-04 0.644E-03
   -.389E+02 0.805E+00 -.191E+02   0.436E+02 -.180E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.218E-03 -.762E-04 -.256E-03
   0.389E+02 -.803E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.462E-04 0.111E-04 0.284E-03
   -.389E+02 -.819E+00 -.191E+02   0.436E+02 0.181E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.388E-03 0.940E-04 -.110E-03
   0.389E+02 0.804E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.126E-04 0.109E-05 0.278E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.201E-03 -.767E-04 -.934E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.430E-05 0.351E-04 0.129E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.427E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.234E-03 0.594E-04 -.386E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.337E-04 0.114E-04 0.965E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.135E-03 -.820E-05 -.754E-04
   -.157E+02 -.323E+02 -.306E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.724E-06 -.738E-06 0.109E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.173E-03 0.174E-03 0.885E-04
   -.157E+02 0.323E+02 -.306E+02   0.152E+02 -.376E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.300E-04 -.146E-04 0.402E-04
   -.511E+02 0.354E+00 0.464E+02   0.560E+02 0.107E+00 -.493E+02   -.495E+01 -.466E+00 0.294E+01   -.242E-03 -.342E-03 -.203E-02
   0.511E+02 -.350E+00 0.463E+02   -.561E+02 -.110E+00 -.492E+02   0.495E+01 0.466E+00 0.294E+01   0.389E-03 -.826E-04 0.199E-02
   -.511E+02 -.464E+00 0.465E+02   0.561E+02 0.192E-02 -.494E+02   -.495E+01 0.472E+00 0.293E+01   0.685E-03 -.550E-03 -.261E-02
   0.511E+02 0.353E+00 0.463E+02   -.560E+02 0.107E+00 -.492E+02   0.495E+01 -.466E+00 0.294E+01   0.350E-04 0.111E-03 0.230E-02
   0.140E+03 0.201E+02 0.408E+01   -.168E+03 -.251E+02 -.197E+02   0.275E+02 0.497E+01 0.156E+02   0.724E-03 -.282E-03 -.124E-02
   -.140E+03 -.201E+02 0.400E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.849E-04 -.120E-04 0.130E-02
   0.140E+03 -.202E+02 0.409E+01   -.168E+03 0.252E+02 -.197E+02   0.275E+02 -.497E+01 0.156E+02   -.817E-03 0.209E-03 -.100E-02
   -.140E+03 0.201E+02 0.398E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.443E-04 0.464E-04 0.135E-02
   -.312E+02 0.445E+01 -.209E+01   0.306E+02 -.464E+01 0.192E+01   0.653E+00 0.189E+00 0.181E+00   -.151E-02 -.142E-02 -.116E-01
   0.311E+02 -.545E+01 -.142E+01   -.304E+02 0.563E+01 0.122E+01   -.653E+00 -.174E+00 0.174E+00   -.144E-02 -.302E-03 0.677E-02
   -.310E+02 -.552E+01 -.105E+01   0.303E+02 0.567E+01 0.941E+00   0.643E+00 -.148E+00 0.113E+00   0.274E-03 0.118E-03 -.498E-02
   0.310E+02 0.553E+01 -.118E+01   -.303E+02 -.568E+01 0.106E+01   -.640E+00 0.145E+00 0.117E+00   0.116E-02 0.360E-03 0.510E-02
 -----------------------------------------------------------------------------------------------
   0.102E+00 0.266E+00 -.875E+02   -.107E-13 -.282E-12 0.111E-12   -.105E+00 -.268E+00 0.873E+02   0.892E-03 0.142E-02 -.818E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.002861      0.006256      0.002830
      5.85174      4.41008      7.77832         0.011305      0.000272      0.005533
      7.23227      0.58482      2.05292        -0.009753      0.001004      0.001961
      1.49040      7.06570      7.77832         0.007435      0.002796      0.002681
      1.17849      1.78907      2.03720         0.000477      0.007832      0.001419
      7.54419      5.86146      7.76259         0.004764     -0.006203      0.003619
      5.53982      2.03619      2.03720        -0.004373     -0.001268      0.002746
      3.18285      5.61433      7.76259        -0.000628      0.008473      0.004254
      3.88750      5.58035      0.47905         0.005842     -0.003886      0.004737
      4.83517      2.07017      6.20445         0.003699     -0.004768      0.001497
      8.24884      5.89543      0.47905        -0.005080     -0.002773      0.001119
      0.47384      1.75509      6.20445         0.000074     -0.000024     -0.002244
      2.19921      7.04183      0.44383         0.005536     -0.003902     -0.000064
      6.52346      0.60869      6.16923        -0.001057     -0.000969     -0.001219
      6.56055      4.43396      0.44383        -0.002712     -0.001226      0.003950
      2.16213      3.21657      6.16923        -0.006260     -0.003069      0.000092
      4.95944      4.93485      3.06782         0.069805      0.129307     -0.360886
      3.76324      2.71567      8.78572        -0.001754      0.004954     -0.003956
      0.59810      6.54093      3.06032         0.002039      0.004090     -0.006994
      8.12457      1.10959      8.78572        -0.001780     -0.004683     -0.005394
      4.40000      4.87738      5.22096        -0.025445     -0.010151      0.086984
      4.32268      2.77314     10.94636         0.000603      0.005841      0.004212
      0.03866      6.59841      5.22096         0.000173      0.006649      0.002085
      8.68401      1.05212     10.94636         0.000329     -0.006109      0.002372
      2.37244      2.12406      1.73943         0.012694     -0.018492     -0.013751
      6.35023      5.52646      7.46483        -0.018963      0.015951     -0.015294
      6.73378      1.70120      1.73943         0.016667      0.014654     -0.013276
      1.98889      5.94933      7.46483        -0.012286     -0.019391     -0.014796
      2.81168      6.04831      0.95156        -0.010840     -0.002454      0.013859
      5.91099      1.60222      6.67695         0.002464      0.009718      0.013357
      7.17302      5.42748      0.95156        -0.001366      0.009162      0.012109
      1.54966      2.22304      6.67695         0.007805     -0.005448      0.013460
      4.70718      4.30298      4.13649        -0.046865     -0.122825      0.251073
      4.01549      3.34754      9.86189         0.000002     -0.014811      0.002115
      0.34584      7.17281      4.13649        -0.000948     -0.014316      0.006759
      8.37683      0.47772      9.86189         0.000655      0.014614      0.004383
      2.98832      1.39735      1.17067        -0.000866      0.002381      0.001171
      5.73435      6.25318      6.89606         0.000882     -0.003084      0.001015
      7.34966      2.42791      1.17067        -0.000814     -0.002319      0.001246
      1.37301      5.22261      6.89606         0.001171      0.002284      0.001070
      2.37727      5.57205      1.85315        -0.000142      0.001268     -0.000362
      6.34540      2.07847      7.57855        -0.000211     -0.001066     -0.000582
      6.73861      5.90374      1.85315         0.000840     -0.000191     -0.000044
      1.98406      1.74679      7.57855        -0.000347      0.001029     -0.000531
      4.76269      3.19589      4.11436        -0.004917     -0.006633      0.003889
      3.95998      4.45464      9.83976         0.000232     -0.000958     -0.001379
      0.40136      0.62937      4.11436        -0.000131     -0.000996     -0.001193
      8.32132      7.02115      9.83976         0.000206      0.000942     -0.001338
      0.71609      4.85159      3.46300        -0.000641      0.002134      0.001828
      8.00658      2.79893      9.18840         0.000687     -0.002530      0.001272
      5.07743      6.62420      3.46300        -0.001208     -0.000838      0.010778
      3.64524      1.02633      9.18840         0.000781      0.002677      0.001214
      0.74117      3.15247      3.13074        -0.002898      0.007732      0.008224
      7.98150      4.49805      8.85614         0.002687     -0.007307      0.007473
      5.10251      0.67279      3.13074        -0.003215     -0.007234      0.009821
      3.62016      6.97773      8.85614         0.002768      0.007040      0.007199
      1.38574      3.72703      4.60455        -0.001944      0.002899     -0.006557
      7.33694      3.92350     10.32994         0.003290     -0.003106     -0.008161
      5.74708      0.09823      4.60455        -0.002697     -0.003391     -0.007004
      2.97560      7.55229     10.32994         0.002965      0.002909     -0.007431
      7.95018      4.68042      4.99747         0.003371     -0.003963     -0.001433
      0.77249      2.97011     10.72287        -0.003540      0.003746     -0.001573
      3.58884      6.79537      4.99747         0.005213      0.000375     -0.001087
      5.13383      0.85515     10.72287        -0.003396     -0.003727     -0.001632
      8.13240      3.03149      5.17369        -0.000832      0.006803     -0.003888
      0.59027      4.61903     10.89909         0.000787     -0.007017     -0.004087
      3.77106      0.79377      5.17369        -0.000370     -0.006483     -0.004310
      4.95161      6.85675     10.89909         0.000959      0.007236     -0.004322
      0.63090      3.88174      3.88237         0.009733     -0.005357     -0.001368
      8.09177      3.76879      9.60776        -0.009398      0.005521     -0.000657
      4.99224      7.59405      3.88237         0.009264      0.008996     -0.004929
      3.73043      0.05648      9.60776        -0.009346     -0.005341     -0.000865
      8.04581      3.79255      4.47702        -0.010588     -0.004060      0.002516
      0.67686      3.85797     10.20242         0.010546      0.004235      0.003890
      3.68447      0.03271      4.47702        -0.010725      0.005354      0.002569
      5.03820      7.61781     10.20242         0.010354     -0.004286      0.003615
      4.72373      3.82033      1.26521         0.000630      0.002857      0.002381
      3.99894      3.83020      6.99060         0.002227      0.006016     -0.014634
      0.36239      0.00493      1.26521         0.000337      0.000145     -0.001080
      8.36028      7.64559      6.99060        -0.001098      0.000502     -0.002058
 -----------------------------------------------------------------------------------
    total drift:                               -0.001958     -0.000407     -0.159550


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62053716 eV

  energy  without entropy=     -482.63780931  energy(sigma->0) =     -482.62629455

 d Force =-0.7665236E-03[-0.174E-02, 0.204E-03]  d Energy =-0.7850361E-03 0.185E-04
 d Force = 0.1141727E+01[ 0.113E+01, 0.116E+01]  d Ewald  = 0.1141680E+01 0.473E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  21/ 66
  Displacement:        1/  2
  Total:              41/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.89: real time    0.89
     LOOP+:  cpu time   40.97: real time   41.13


----------------------------------------- Iteration   43(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.79: real time    4.79
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.88: real time    4.89

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.4052895E-03  (-0.9002328E-01)
 number of electron     312.0020665 magnetization 
 augmentation part       51.5840002 magnetization 

 Broyden mixing:
  rms(total) = 0.24815E-01    rms(broyden)= 0.24713E-01
  rms(prec ) = 0.27861E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.30610945
  -Hartree energ DENC   =    -10132.94042927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33239569
  PAW double counting   =     28148.11034312   -28909.24469585
  entropy T*S    EENTRO =         0.01732516
  eigenvalues    EBANDS =     -2543.97897102
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62094314 eV

  energy without entropy =     -482.63826831  energy(sigma->0) =     -482.62671820


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   43(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.50: real time    5.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.58: real time    5.60

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) : 0.1668260E-04  (-0.9303652E-03)
 number of electron     312.0020665 magnetization 
 augmentation part       51.5840844 magnetization 

 Broyden mixing:
  rms(total) = 0.12517E-01    rms(broyden)= 0.12505E-01
  rms(prec ) = 0.14336E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6271
  1.6271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.30610945
  -Hartree energ DENC   =    -10132.63373631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31183210
  PAW double counting   =     28142.41660364   -28903.56919903
  entropy T*S    EENTRO =         0.01723961
  eigenvalues    EBANDS =     -2544.24675548
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62092646 eV

  energy without entropy =     -482.63816607  energy(sigma->0) =     -482.62667299


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   43(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.56: real time    5.57
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.64: real time    5.65

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) : 0.2423249E-03  (-0.1282460E-03)
 number of electron     312.0020665 magnetization 
 augmentation part       51.5846588 magnetization 

 Broyden mixing:
  rms(total) = 0.39295E-02    rms(broyden)= 0.39219E-02
  rms(prec ) = 0.44794E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4405
  0.9892  1.8919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.30610945
  -Hartree energ DENC   =    -10132.48385057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.30179341
  PAW double counting   =     28138.08976158   -28899.23799011
  entropy T*S    EENTRO =         0.01717490
  eigenvalues    EBANDS =     -2544.39066236
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62068413 eV

  energy without entropy =     -482.63785903  energy(sigma->0) =     -482.62640910


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   43(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.43: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.51: real time    5.52

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.8050747E-05  (-0.2579655E-04)
 number of electron     312.0020665 magnetization 
 augmentation part       51.5846011 magnetization 

 Broyden mixing:
  rms(total) = 0.24826E-02    rms(broyden)= 0.24819E-02
  rms(prec ) = 0.28082E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4905
  2.1201  1.1757  1.1757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.30610945
  -Hartree energ DENC   =    -10132.51642844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.30371288
  PAW double counting   =     28137.12825040   -28898.27307490
  entropy T*S    EENTRO =         0.01718922
  eigenvalues    EBANDS =     -2544.36343037
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62069218 eV

  energy without entropy =     -482.63788141  energy(sigma->0) =     -482.62642193


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   43(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.50: real time    5.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.57: real time    5.59

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) : 0.3922966E-05  (-0.4584633E-05)
 number of electron     312.0020665 magnetization 
 augmentation part       51.5846672 magnetization 

 Broyden mixing:
  rms(total) = 0.84374E-03    rms(broyden)= 0.84286E-03
  rms(prec ) = 0.10514E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4039
  2.3366  1.2428  1.2428  0.7935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.30610945
  -Hartree energ DENC   =    -10132.52249946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.30386772
  PAW double counting   =     28136.22349527   -28897.36889482
  entropy T*S    EENTRO =         0.01720062
  eigenvalues    EBANDS =     -2544.35694662
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62068826 eV

  energy without entropy =     -482.63788888  energy(sigma->0) =     -482.62642180


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   43(   6)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    6.71: real time    6.72
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.76: real time    6.77

 eigenvalue-minimisations  :  5808
 total energy-change (2. order) : 0.5912934E-06  (-0.5523784E-06)
 number of electron     312.0020665 magnetization 
 augmentation part       51.5846672 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.30610945
  -Hartree energ DENC   =    -10132.52258142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.30376788
  PAW double counting   =     28135.94383054   -28897.09113200
  entropy T*S    EENTRO =         0.01719359
  eigenvalues    EBANDS =     -2544.35485529
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62068767 eV

  energy without entropy =     -482.63788126  energy(sigma->0) =     -482.62641887


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8664
   2-  1s   -505.8710
   3-  1s   -505.8686
   4-  1s   -505.8692
   5-  1s   -506.0262
   6-  1s   -506.0274
   7-  1s   -506.0248
   8-  1s   -506.0281
   9-  1s   -506.0267
  10-  1s   -506.0340
  11-  1s   -506.0299
  12-  1s   -506.0319
  13-  1s   -506.1448
  14-  1s   -506.1478
  15-  1s   -506.1424
  16-  1s   -506.1483
  17-  1s   -505.9795
  18-  1s   -505.9742
  19-  1s   -505.9736
  20-  1s   -505.9738
  21-  1s   -505.9489
  22-  1s   -505.9148
  23-  1s   -505.9164
  24-  1s   -505.9157
  25-  1s   -267.2552
  26-  1s   -267.2591
  27-  1s   -267.2557
  28-  1s   -267.2582
  29-  1s   -267.3705
  30-  1s   -267.3758
  31-  1s   -267.3700
  32-  1s   -267.3750
  33-  1s   -267.3043
  34-  1s   -267.2744
  35-  1s   -267.2748
  36-  1s   -267.2746
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3146
  70-  1s   -378.3137
  71-  1s   -378.3163
  72-  1s   -378.3138
  73-  1s   -376.6143
  74-  1s   -376.6133
  75-  1s   -376.6171
  76-  1s   -376.6129
  77-  1s  -9518.5334  2s  -1151.9781  2p   -997.6283  3s   -123.5628  3p    -77.7602
     
  78-  1s  -9518.5473  2s  -1151.9914  2p   -997.6416  3s   -123.5764  3p    -77.7738
     
  79-  1s  -9518.5441  2s  -1151.9881  2p   -997.6384  3s   -123.5720  3p    -77.7694
     
  80-  1s  -9518.5411  2s  -1151.9852  2p   -997.6354  3s   -123.5701  3p    -77.7675
     

 E-fermi :  -0.6826     XC(G=0):  -8.6686     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0676      2.00000
      2     -22.0246      2.00000
      3     -21.9417      2.00000
      4     -21.9375      2.00000
      5     -21.8684      2.00000
      6     -21.8647      2.00000
      7     -21.8310      2.00000
      8     -21.8167      2.00000
      9     -21.7970      2.00000
     10     -21.7897      2.00000
     11     -21.7836      2.00000
     12     -21.7566      2.00000
     13     -20.0420      2.00000
     14     -20.0346      2.00000
     15     -20.0322      2.00000
     16     -20.0307      2.00000
     17     -19.8445      2.00000
     18     -19.7939      2.00000
     19     -19.6582      2.00000
     20     -19.6523      2.00000
     21     -19.5985      2.00000
     22     -19.5800      2.00000
     23     -19.5534      2.00000
     24     -19.5387      2.00000
     25     -19.5148      2.00000
     26     -19.4675      2.00000
     27     -19.4656      2.00000
     28     -19.4635      2.00000
     29     -14.4699      2.00000
     30     -14.4680      2.00000
     31     -14.4621      2.00000
     32     -14.4605      2.00000
     33      -9.9370      2.00000
     34      -9.8826      2.00000
     35      -9.8632      2.00000
     36      -9.8050      2.00000
     37      -9.7417      2.00000
     38      -9.6719      2.00000
     39      -9.5973      2.00000
     40      -9.5910      2.00000
     41      -9.2700      2.00000
     42      -9.1524      2.00000
     43      -9.1308      2.00000
     44      -9.0392      2.00000
     45      -8.6027      2.00000
     46      -8.5970      2.00000
     47      -8.5929      2.00000
     48      -8.5722      2.00000
     49      -8.5230      2.00000
     50      -8.5211      2.00000
     51      -8.2617      2.00000
     52      -8.2450      2.00000
     53      -8.2314      2.00000
     54      -8.2244      2.00000
     55      -7.8138      2.00000
     56      -7.6445      2.00000
     57      -7.6275      2.00000
     58      -7.6082      2.00000
     59      -7.5368      2.00000
     60      -7.4423      2.00000
     61      -7.4291      2.00000
     62      -7.4191      2.00000
     63      -7.3505      2.00000
     64      -7.3347      2.00000
     65      -7.1526      2.00000
     66      -7.1365      2.00000
     67      -7.1295      2.00000
     68      -7.0484      2.00000
     69      -6.8054      2.00000
     70      -6.7695      2.00000
     71      -6.7386      2.00000
     72      -6.7285      2.00000
     73      -6.6522      2.00000
     74      -6.5490      2.00000
     75      -6.4853      2.00000
     76      -6.3961      2.00000
     77      -6.2652      2.00000
     78      -6.2064      2.00000
     79      -6.1094      2.00000
     80      -6.0824      2.00000
     81      -6.0522      2.00000
     82      -5.9067      2.00000
     83      -5.7552      2.00000
     84      -5.7151      2.00000
     85      -5.6805      2.00000
     86      -5.5968      2.00000
     87      -5.5741      2.00000
     88      -5.5541      2.00000
     89      -5.4936      2.00000
     90      -5.4474      2.00000
     91      -5.4172      2.00000
     92      -5.4014      2.00000
     93      -5.2996      2.00000
     94      -5.2340      2.00000
     95      -5.1416      2.00000
     96      -5.0648      2.00000
     97      -4.9862      2.00000
     98      -4.9585      2.00000
     99      -4.8239      2.00000
    100      -4.7688      2.00000
    101      -4.7537      2.00000
    102      -4.6322      2.00000
    103      -4.5836      2.00000
    104      -4.5685      2.00000
    105      -4.5165      2.00000
    106      -4.4807      2.00000
    107      -4.4385      2.00000
    108      -4.4175      2.00000
    109      -4.2597      2.00000
    110      -4.2417      2.00000
    111      -4.2028      2.00000
    112      -4.1343      2.00000
    113      -4.0983      2.00000
    114      -3.8948      2.00000
    115      -3.7724      2.00000
    116      -3.7660      2.00000
    117      -3.7461      2.00000
    118      -3.3503      2.00000
    119      -2.9822      2.00000
    120      -2.8440      2.00000
    121      -2.8110      2.00000
    122      -2.7220      2.00000
    123      -2.6722      2.00000
    124      -2.6627      2.00000
    125      -2.5897      2.00000
    126      -2.5060      2.00000
    127      -2.4758      2.00000
    128      -2.4431      2.00000
    129      -2.3615      2.00000
    130      -2.3153      2.00000
    131      -2.2916      2.00000
    132      -2.2899      2.00000
    133      -2.2027      2.00000
    134      -2.1687      2.00000
    135      -2.1073      2.00000
    136      -2.0871      2.00000
    137      -2.0754      2.00000
    138      -2.0561      2.00000
    139      -1.8703      2.00000
    140      -1.8640      2.00000
    141      -1.8260      2.00000
    142      -1.6531      2.00000
    143      -1.6410      2.00000
    144      -1.6303      2.00000
    145      -1.3524      2.00000
    146      -1.3064      2.00000
    147      -1.3050      2.00000
    148      -1.2434      2.00000
    149      -1.2403      2.00000
    150      -1.2141      2.00000
    151      -1.1648      2.00000
    152      -1.0577      2.00000
    153      -1.0273      2.00001
    154      -0.8157      2.06791
    155      -0.7462      1.87109
    156      -0.6964      1.23117
    157       3.5924      0.00000
    158       3.6306      0.00000
    159       3.6872      0.00000
    160       3.7619      0.00000
    161       3.7812      0.00000
    162       3.8836      0.00000
    163       4.0250      0.00000
    164       4.0741      0.00000
    165       4.1045      0.00000
    166       4.1226      0.00000
    167       4.2096      0.00000
    168       4.3882      0.00000
    169       4.6203      0.00000
    170       5.1056      0.00000
    171       5.7017      0.00000
    172       5.8619      0.00000
    173       6.0735      0.00000
    174       6.1399      0.00000
    175       6.3191      0.00000
    176       6.3992      0.00000
    177       6.5791      0.00000
    178       6.5981      0.00000
    179       6.7159      0.00000
    180       6.7679      0.00000
    181       6.8690      0.00000
    182       7.1120      0.00000
    183       7.1312      0.00000
    184       7.4111      0.00000
    185       7.4696      0.00000
    186       7.6089      0.00000
    187       7.7287      0.00000
    188       7.7433      0.00000
    189       7.8678      0.00000
    190       7.9206      0.00000
    191       8.0117      0.00000
    192       8.2305      0.00000
    193       8.2324      0.00000
    194       8.2654      0.00000
    195       8.3176      0.00000
    196       8.4373      0.00000
    197       8.5587      0.00000
    198       8.7082      0.00000
    199       8.7357      0.00000
    200       8.7642      0.00000
    201       8.9245      0.00000
    202       9.0869      0.00000
    203       9.2602      0.00000
    204       9.2749      0.00000
    205       9.2798      0.00000
    206       9.3800      0.00000
    207       9.4429      0.00000
    208       9.5950      0.00000
    209       9.7446      0.00000
    210       9.7466      0.00000
    211       9.7616      0.00000
    212       9.9048      0.00000
    213       9.9979      0.00000
    214      10.1729      0.00000
    215      10.1815      0.00000
    216      10.1927      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0414      2.00000
      2     -22.0034      2.00000
      3     -21.9812      2.00000
      4     -21.9591      2.00000
      5     -21.8552      2.00000
      6     -21.8513      2.00000
      7     -21.8339      2.00000
      8     -21.8228      2.00000
      9     -21.8026      2.00000
     10     -21.7953      2.00000
     11     -21.7786      2.00000
     12     -21.7594      2.00000
     13     -20.0392      2.00000
     14     -20.0346      2.00000
     15     -20.0333      2.00000
     16     -20.0316      2.00000
     17     -19.8025      2.00000
     18     -19.7591      2.00000
     19     -19.7117      2.00000
     20     -19.6896      2.00000
     21     -19.5772      2.00000
     22     -19.5593      2.00000
     23     -19.5481      2.00000
     24     -19.5382      2.00000
     25     -19.5125      2.00000
     26     -19.4882      2.00000
     27     -19.4725      2.00000
     28     -19.4683      2.00000
     29     -14.4679      2.00000
     30     -14.4660      2.00000
     31     -14.4639      2.00000
     32     -14.4622      2.00000
     33      -9.9208      2.00000
     34      -9.8908      2.00000
     35      -9.8379      2.00000
     36      -9.8093      2.00000
     37      -9.7193      2.00000
     38      -9.6573      2.00000
     39      -9.6428      2.00000
     40      -9.6180      2.00000
     41      -9.2393      2.00000
     42      -9.1812      2.00000
     43      -9.0584      2.00000
     44      -9.0248      2.00000
     45      -8.6143      2.00000
     46      -8.6050      2.00000
     47      -8.5899      2.00000
     48      -8.5792      2.00000
     49      -8.4765      2.00000
     50      -8.4173      2.00000
     51      -8.2997      2.00000
     52      -8.2584      2.00000
     53      -8.2427      2.00000
     54      -8.1905      2.00000
     55      -8.1106      2.00000
     56      -7.9638      2.00000
     57      -7.5909      2.00000
     58      -7.5267      2.00000
     59      -7.4501      2.00000
     60      -7.4183      2.00000
     61      -7.4177      2.00000
     62      -7.3898      2.00000
     63      -7.3856      2.00000
     64      -7.3534      2.00000
     65      -7.1428      2.00000
     66      -7.1295      2.00000
     67      -7.0798      2.00000
     68      -7.0574      2.00000
     69      -6.7831      2.00000
     70      -6.7306      2.00000
     71      -6.6824      2.00000
     72      -6.6362      2.00000
     73      -6.5879      2.00000
     74      -6.5627      2.00000
     75      -6.4208      2.00000
     76      -6.3951      2.00000
     77      -6.3039      2.00000
     78      -6.2463      2.00000
     79      -6.2118      2.00000
     80      -6.1383      2.00000
     81      -5.9816      2.00000
     82      -5.8477      2.00000
     83      -5.8401      2.00000
     84      -5.7263      2.00000
     85      -5.6898      2.00000
     86      -5.6141      2.00000
     87      -5.5814      2.00000
     88      -5.5562      2.00000
     89      -5.5065      2.00000
     90      -5.4905      2.00000
     91      -5.4284      2.00000
     92      -5.4162      2.00000
     93      -5.1943      2.00000
     94      -5.1597      2.00000
     95      -5.1463      2.00000
     96      -5.0736      2.00000
     97      -4.8628      2.00000
     98      -4.8118      2.00000
     99      -4.7851      2.00000
    100      -4.6893      2.00000
    101      -4.6785      2.00000
    102      -4.6261      2.00000
    103      -4.6226      2.00000
    104      -4.5666      2.00000
    105      -4.5638      2.00000
    106      -4.5114      2.00000
    107      -4.4931      2.00000
    108      -4.4355      2.00000
    109      -4.2493      2.00000
    110      -4.2281      2.00000
    111      -4.1592      2.00000
    112      -4.1422      2.00000
    113      -4.1023      2.00000
    114      -4.0432      2.00000
    115      -4.0231      2.00000
    116      -3.9773      2.00000
    117      -3.6309      2.00000
    118      -3.2892      2.00000
    119      -3.2719      2.00000
    120      -3.1072      2.00000
    121      -2.6451      2.00000
    122      -2.6417      2.00000
    123      -2.5920      2.00000
    124      -2.5407      2.00000
    125      -2.4783      2.00000
    126      -2.4321      2.00000
    127      -2.3981      2.00000
    128      -2.3961      2.00000
    129      -2.3102      2.00000
    130      -2.2699      2.00000
    131      -2.2418      2.00000
    132      -2.2011      2.00000
    133      -2.1931      2.00000
    134      -2.1640      2.00000
    135      -2.1438      2.00000
    136      -2.1191      2.00000
    137      -2.0765      2.00000
    138      -2.0135      2.00000
    139      -1.9755      2.00000
    140      -1.8601      2.00000
    141      -1.8554      2.00000
    142      -1.7255      2.00000
    143      -1.6652      2.00000
    144      -1.6593      2.00000
    145      -1.3640      2.00000
    146      -1.2941      2.00000
    147      -1.2849      2.00000
    148      -1.2708      2.00000
    149      -1.1877      2.00000
    150      -1.1801      2.00000
    151      -1.0919      2.00000
    152      -1.0395      2.00001
    153      -0.9921      2.00011
    154      -0.9051      2.00724
    155      -0.8504      2.03900
    156      -0.8212      2.06453
    157       3.6009      0.00000
    158       3.6701      0.00000
    159       3.7478      0.00000
    160       3.8153      0.00000
    161       3.8462      0.00000
    162       3.8682      0.00000
    163       3.9516      0.00000
    164       3.9859      0.00000
    165       4.0851      0.00000
    166       4.1490      0.00000
    167       4.2149      0.00000
    168       4.3295      0.00000
    169       4.8239      0.00000
    170       5.2865      0.00000
    171       5.2962      0.00000
    172       5.6501      0.00000
    173       6.0307      0.00000
    174       6.0937      0.00000
    175       6.2615      0.00000
    176       6.3017      0.00000
    177       6.5864      0.00000
    178       6.6067      0.00000
    179       6.7476      0.00000
    180       6.8538      0.00000
    181       6.9321      0.00000
    182       7.0516      0.00000
    183       7.1390      0.00000
    184       7.2951      0.00000
    185       7.4430      0.00000
    186       7.5839      0.00000
    187       7.6262      0.00000
    188       7.8721      0.00000
    189       7.9652      0.00000
    190       7.9948      0.00000
    191       8.1631      0.00000
    192       8.1974      0.00000
    193       8.3438      0.00000
    194       8.4213      0.00000
    195       8.4672      0.00000
    196       8.5279      0.00000
    197       8.6281      0.00000
    198       8.7003      0.00000
    199       8.7935      0.00000
    200       8.9028      0.00000
    201       9.0015      0.00000
    202       9.1238      0.00000
    203       9.1627      0.00000
    204       9.2234      0.00000
    205       9.2467      0.00000
    206       9.2987      0.00000
    207       9.3233      0.00000
    208       9.5384      0.00000
    209       9.6531      0.00000
    210       9.7184      0.00000
    211       9.9644      0.00000
    212      10.0199      0.00000
    213      10.0686      0.00000
    214      10.0987      0.00000
    215      10.1445      0.00000
    216      10.1606      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0370      2.00000
      2     -22.0106      2.00000
      3     -21.9329      2.00000
      4     -21.9286      2.00000
      5     -21.8968      2.00000
      6     -21.8926      2.00000
      7     -21.8291      2.00000
      8     -21.8175      2.00000
      9     -21.7990      2.00000
     10     -21.7946      2.00000
     11     -21.7856      2.00000
     12     -21.7641      2.00000
     13     -20.0370      2.00000
     14     -20.0330      2.00000
     15     -20.0323      2.00000
     16     -20.0312      2.00000
     17     -19.8118      2.00000
     18     -19.7771      2.00000
     19     -19.6540      2.00000
     20     -19.6452      2.00000
     21     -19.6360      2.00000
     22     -19.6319      2.00000
     23     -19.5316      2.00000
     24     -19.5283      2.00000
     25     -19.4945      2.00000
     26     -19.4777      2.00000
     27     -19.4724      2.00000
     28     -19.4686      2.00000
     29     -14.4678      2.00000
     30     -14.4661      2.00000
     31     -14.4636      2.00000
     32     -14.4622      2.00000
     33      -9.8449      2.00000
     34      -9.7948      2.00000
     35      -9.7731      2.00000
     36      -9.7051      2.00000
     37      -9.6740      2.00000
     38      -9.6385      2.00000
     39      -9.5749      2.00000
     40      -9.5264      2.00000
     41      -9.4219      2.00000
     42      -9.2925      2.00000
     43      -9.2447      2.00000
     44      -9.2041      2.00000
     45      -8.7098      2.00000
     46      -8.6983      2.00000
     47      -8.5807      2.00000
     48      -8.5755      2.00000
     49      -8.4442      2.00000
     50      -8.4283      2.00000
     51      -8.2639      2.00000
     52      -8.2579      2.00000
     53      -8.2114      2.00000
     54      -8.1837      2.00000
     55      -8.0528      2.00000
     56      -7.9372      2.00000
     57      -7.5533      2.00000
     58      -7.5174      2.00000
     59      -7.4877      2.00000
     60      -7.4614      2.00000
     61      -7.4218      2.00000
     62      -7.3790      2.00000
     63      -7.3583      2.00000
     64      -7.3411      2.00000
     65      -7.1010      2.00000
     66      -7.0996      2.00000
     67      -7.0724      2.00000
     68      -7.0376      2.00000
     69      -6.7309      2.00000
     70      -6.6745      2.00000
     71      -6.6701      2.00000
     72      -6.6218      2.00000
     73      -6.5945      2.00000
     74      -6.5830      2.00000
     75      -6.4884      2.00000
     76      -6.4858      2.00000
     77      -6.3042      2.00000
     78      -6.2998      2.00000
     79      -6.2241      2.00000
     80      -6.2173      2.00000
     81      -6.0007      2.00000
     82      -5.9188      2.00000
     83      -5.7772      2.00000
     84      -5.7505      2.00000
     85      -5.6529      2.00000
     86      -5.5905      2.00000
     87      -5.5784      2.00000
     88      -5.5461      2.00000
     89      -5.5094      2.00000
     90      -5.4603      2.00000
     91      -5.4108      2.00000
     92      -5.3706      2.00000
     93      -5.2119      2.00000
     94      -5.1967      2.00000
     95      -5.0982      2.00000
     96      -5.0965      2.00000
     97      -4.8509      2.00000
     98      -4.8304      2.00000
     99      -4.7696      2.00000
    100      -4.7233      2.00000
    101      -4.6751      2.00000
    102      -4.6622      2.00000
    103      -4.6105      2.00000
    104      -4.5612      2.00000
    105      -4.5465      2.00000
    106      -4.5112      2.00000
    107      -4.4832      2.00000
    108      -4.4474      2.00000
    109      -4.2610      2.00000
    110      -4.2400      2.00000
    111      -4.2047      2.00000
    112      -4.2023      2.00000
    113      -4.1576      2.00000
    114      -4.0604      2.00000
    115      -4.0563      2.00000
    116      -4.0009      2.00000
    117      -3.4911      2.00000
    118      -3.2132      2.00000
    119      -3.0641      2.00000
    120      -2.9928      2.00000
    121      -2.6189      2.00000
    122      -2.6126      2.00000
    123      -2.5429      2.00000
    124      -2.5332      2.00000
    125      -2.4469      2.00000
    126      -2.4232      2.00000
    127      -2.4094      2.00000
    128      -2.3026      2.00000
    129      -2.3013      2.00000
    130      -2.2649      2.00000
    131      -2.2503      2.00000
    132      -2.1935      2.00000
    133      -2.1826      2.00000
    134      -2.1645      2.00000
    135      -2.1166      2.00000
    136      -2.1049      2.00000
    137      -2.0182      2.00000
    138      -2.0168      2.00000
    139      -1.9464      2.00000
    140      -1.9208      2.00000
    141      -1.8351      2.00000
    142      -1.8174      2.00000
    143      -1.7740      2.00000
    144      -1.7217      2.00000
    145      -1.4763      2.00000
    146      -1.4471      2.00000
    147      -1.2741      2.00000
    148      -1.2685      2.00000
    149      -1.1770      2.00000
    150      -1.1455      2.00000
    151      -1.0650      2.00000
    152      -1.0275      2.00001
    153      -1.0068      2.00005
    154      -0.8855      2.01454
    155      -0.8634      2.02827
    156      -0.8223      2.06373
    157       3.5484      0.00000
    158       3.5729      0.00000
    159       3.7192      0.00000
    160       3.7583      0.00000
    161       3.7982      0.00000
    162       3.8567      0.00000
    163       3.9191      0.00000
    164       3.9560      0.00000
    165       4.1964      0.00000
    166       4.2042      0.00000
    167       4.2853      0.00000
    168       4.3650      0.00000
    169       4.9116      0.00000
    170       5.3507      0.00000
    171       5.5838      0.00000
    172       5.7685      0.00000
    173       6.0292      0.00000
    174       6.1449      0.00000
    175       6.1595      0.00000
    176       6.3169      0.00000
    177       6.3387      0.00000
    178       6.4098      0.00000
    179       6.5736      0.00000
    180       6.7101      0.00000
    181       6.9482      0.00000
    182       6.9760      0.00000
    183       7.1229      0.00000
    184       7.1970      0.00000
    185       7.6625      0.00000
    186       7.6816      0.00000
    187       7.8113      0.00000
    188       7.9217      0.00000
    189       7.9330      0.00000
    190       8.0567      0.00000
    191       8.0913      0.00000
    192       8.1281      0.00000
    193       8.2223      0.00000
    194       8.2391      0.00000
    195       8.3940      0.00000
    196       8.5063      0.00000
    197       8.5417      0.00000
    198       8.6681      0.00000
    199       8.8129      0.00000
    200       8.8985      0.00000
    201       8.9002      0.00000
    202       9.0840      0.00000
    203       9.1811      0.00000
    204       9.2033      0.00000
    205       9.2534      0.00000
    206       9.4719      0.00000
    207       9.5546      0.00000
    208       9.6838      0.00000
    209       9.7502      0.00000
    210       9.8040      0.00000
    211       9.8822      0.00000
    212       9.9213      0.00000
    213       9.9914      0.00000
    214      10.0901      0.00000
    215      10.1250      0.00000
    216      10.2181      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0153      2.00000
      2     -21.9925      2.00000
      3     -21.9642      2.00000
      4     -21.9511      2.00000
      5     -21.8772      2.00000
      6     -21.8728      2.00000
      7     -21.8419      2.00000
      8     -21.8294      2.00000
      9     -21.8082      2.00000
     10     -21.7952      2.00000
     11     -21.7835      2.00000
     12     -21.7623      2.00000
     13     -20.0359      2.00000
     14     -20.0334      2.00000
     15     -20.0320      2.00000
     16     -20.0315      2.00000
     17     -19.7769      2.00000
     18     -19.7482      2.00000
     19     -19.6986      2.00000
     20     -19.6815      2.00000
     21     -19.6023      2.00000
     22     -19.5993      2.00000
     23     -19.5466      2.00000
     24     -19.5410      2.00000
     25     -19.5029      2.00000
     26     -19.5002      2.00000
     27     -19.4667      2.00000
     28     -19.4615      2.00000
     29     -14.4668      2.00000
     30     -14.4651      2.00000
     31     -14.4643      2.00000
     32     -14.4630      2.00000
     33      -9.8349      2.00000
     34      -9.8059      2.00000
     35      -9.7549      2.00000
     36      -9.7146      2.00000
     37      -9.6382      2.00000
     38      -9.6264      2.00000
     39      -9.5864      2.00000
     40      -9.5591      2.00000
     41      -9.3848      2.00000
     42      -9.2985      2.00000
     43      -9.2668      2.00000
     44      -9.2201      2.00000
     45      -8.7223      2.00000
     46      -8.7060      2.00000
     47      -8.5878      2.00000
     48      -8.5759      2.00000
     49      -8.4102      2.00000
     50      -8.3601      2.00000
     51      -8.3018      2.00000
     52      -8.2768      2.00000
     53      -8.2098      2.00000
     54      -8.1353      2.00000
     55      -8.1120      2.00000
     56      -7.9860      2.00000
     57      -7.5379      2.00000
     58      -7.5187      2.00000
     59      -7.4920      2.00000
     60      -7.4692      2.00000
     61      -7.3976      2.00000
     62      -7.3752      2.00000
     63      -7.3621      2.00000
     64      -7.3440      2.00000
     65      -7.0970      2.00000
     66      -7.0905      2.00000
     67      -7.0755      2.00000
     68      -7.0476      2.00000
     69      -6.7519      2.00000
     70      -6.6885      2.00000
     71      -6.6761      2.00000
     72      -6.6446      2.00000
     73      -6.5740      2.00000
     74      -6.5536      2.00000
     75      -6.4762      2.00000
     76      -6.4279      2.00000
     77      -6.3202      2.00000
     78      -6.3088      2.00000
     79      -6.2443      2.00000
     80      -6.2010      2.00000
     81      -5.9875      2.00000
     82      -5.9253      2.00000
     83      -5.8099      2.00000
     84      -5.7775      2.00000
     85      -5.6404      2.00000
     86      -5.6075      2.00000
     87      -5.5730      2.00000
     88      -5.5383      2.00000
     89      -5.5016      2.00000
     90      -5.4839      2.00000
     91      -5.4162      2.00000
     92      -5.3640      2.00000
     93      -5.2226      2.00000
     94      -5.1642      2.00000
     95      -5.1181      2.00000
     96      -5.1027      2.00000
     97      -4.8883      2.00000
     98      -4.8289      2.00000
     99      -4.7749      2.00000
    100      -4.7378      2.00000
    101      -4.6964      2.00000
    102      -4.6671      2.00000
    103      -4.6240      2.00000
    104      -4.6109      2.00000
    105      -4.5834      2.00000
    106      -4.5132      2.00000
    107      -4.4607      2.00000
    108      -4.4242      2.00000
    109      -4.2661      2.00000
    110      -4.2471      2.00000
    111      -4.2389      2.00000
    112      -4.2157      2.00000
    113      -4.1138      2.00000
    114      -4.0393      2.00000
    115      -4.0103      2.00000
    116      -3.8809      2.00000
    117      -3.3347      2.00000
    118      -3.1316      2.00000
    119      -2.9354      2.00000
    120      -2.8817      2.00000
    121      -2.8040      2.00000
    122      -2.7635      2.00000
    123      -2.6213      2.00000
    124      -2.5362      2.00000
    125      -2.4789      2.00000
    126      -2.4230      2.00000
    127      -2.3659      2.00000
    128      -2.3349      2.00000
    129      -2.2977      2.00000
    130      -2.2733      2.00000
    131      -2.2433      2.00000
    132      -2.2127      2.00000
    133      -2.1745      2.00000
    134      -2.1121      2.00000
    135      -2.0775      2.00000
    136      -2.0490      2.00000
    137      -2.0132      2.00000
    138      -1.9914      2.00000
    139      -1.9607      2.00000
    140      -1.9278      2.00000
    141      -1.8607      2.00000
    142      -1.8007      2.00000
    143      -1.7548      2.00000
    144      -1.7384      2.00000
    145      -1.4828      2.00000
    146      -1.4476      2.00000
    147      -1.3473      2.00000
    148      -1.2877      2.00000
    149      -1.2343      2.00000
    150      -1.1674      2.00000
    151      -1.1339      2.00000
    152      -1.1055      2.00000
    153      -0.9553      2.00079
    154      -0.8914      2.01191
    155      -0.8306      2.05703
    156      -0.7743      2.02841
    157       3.5941      0.00000
    158       3.6415      0.00000
    159       3.7001      0.00000
    160       3.7604      0.00000
    161       3.8210      0.00000
    162       3.8737      0.00000
    163       3.9015      0.00000
    164       3.9463      0.00000
    165       4.1299      0.00000
    166       4.2052      0.00000
    167       4.2616      0.00000
    168       4.3282      0.00000
    169       5.0685      0.00000
    170       5.4355      0.00000
    171       5.5043      0.00000
    172       5.7124      0.00000
    173       5.8486      0.00000
    174       5.9899      0.00000
    175       6.0467      0.00000
    176       6.1685      0.00000
    177       6.3468      0.00000
    178       6.3995      0.00000
    179       6.4605      0.00000
    180       6.6036      0.00000
    181       7.0569      0.00000
    182       7.1053      0.00000
    183       7.2689      0.00000
    184       7.3394      0.00000
    185       7.6642      0.00000
    186       7.7638      0.00000
    187       7.8520      0.00000
    188       7.9514      0.00000
    189       8.0372      0.00000
    190       8.0691      0.00000
    191       8.1418      0.00000
    192       8.2212      0.00000
    193       8.3405      0.00000
    194       8.3700      0.00000
    195       8.4288      0.00000
    196       8.4793      0.00000
    197       8.6137      0.00000
    198       8.6654      0.00000
    199       8.8262      0.00000
    200       8.9434      0.00000
    201       9.0521      0.00000
    202       9.1146      0.00000
    203       9.1690      0.00000
    204       9.2751      0.00000
    205       9.3033      0.00000
    206       9.4124      0.00000
    207       9.5088      0.00000
    208       9.5719      0.00000
    209       9.6622      0.00000
    210       9.7451      0.00000
    211       9.8145      0.00000
    212       9.8995      0.00000
    213       9.9870      0.00000
    214      10.0333      0.00000
    215      10.1091      0.00000
    216      10.1490      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0414      2.00000
      2     -22.0035      2.00000
      3     -21.9812      2.00000
      4     -21.9590      2.00000
      5     -21.8557      2.00000
      6     -21.8508      2.00000
      7     -21.8332      2.00000
      8     -21.8238      2.00000
      9     -21.8027      2.00000
     10     -21.7949      2.00000
     11     -21.7787      2.00000
     12     -21.7594      2.00000
     13     -20.0391      2.00000
     14     -20.0347      2.00000
     15     -20.0334      2.00000
     16     -20.0315      2.00000
     17     -19.8025      2.00000
     18     -19.7591      2.00000
     19     -19.7117      2.00000
     20     -19.6897      2.00000
     21     -19.5773      2.00000
     22     -19.5593      2.00000
     23     -19.5482      2.00000
     24     -19.5381      2.00000
     25     -19.5125      2.00000
     26     -19.4883      2.00000
     27     -19.4725      2.00000
     28     -19.4683      2.00000
     29     -14.4679      2.00000
     30     -14.4660      2.00000
     31     -14.4639      2.00000
     32     -14.4622      2.00000
     33      -9.9208      2.00000
     34      -9.8908      2.00000
     35      -9.8379      2.00000
     36      -9.8094      2.00000
     37      -9.7192      2.00000
     38      -9.6575      2.00000
     39      -9.6423      2.00000
     40      -9.6182      2.00000
     41      -9.2390      2.00000
     42      -9.1820      2.00000
     43      -9.0576      2.00000
     44      -9.0251      2.00000
     45      -8.6149      2.00000
     46      -8.6045      2.00000
     47      -8.5896      2.00000
     48      -8.5795      2.00000
     49      -8.4774      2.00000
     50      -8.4161      2.00000
     51      -8.2991      2.00000
     52      -8.2591      2.00000
     53      -8.2433      2.00000
     54      -8.1902      2.00000
     55      -8.1101      2.00000
     56      -7.9643      2.00000
     57      -7.5909      2.00000
     58      -7.5264      2.00000
     59      -7.4508      2.00000
     60      -7.4183      2.00000
     61      -7.4176      2.00000
     62      -7.3897      2.00000
     63      -7.3855      2.00000
     64      -7.3534      2.00000
     65      -7.1425      2.00000
     66      -7.1294      2.00000
     67      -7.0803      2.00000
     68      -7.0573      2.00000
     69      -6.7836      2.00000
     70      -6.7291      2.00000
     71      -6.6843      2.00000
     72      -6.6354      2.00000
     73      -6.5881      2.00000
     74      -6.5620      2.00000
     75      -6.4212      2.00000
     76      -6.3942      2.00000
     77      -6.3065      2.00000
     78      -6.2453      2.00000
     79      -6.2116      2.00000
     80      -6.1378      2.00000
     81      -5.9812      2.00000
     82      -5.8478      2.00000
     83      -5.8411      2.00000
     84      -5.7255      2.00000
     85      -5.6896      2.00000
     86      -5.6151      2.00000
     87      -5.5817      2.00000
     88      -5.5555      2.00000
     89      -5.5065      2.00000
     90      -5.4902      2.00000
     91      -5.4280      2.00000
     92      -5.4168      2.00000
     93      -5.1922      2.00000
     94      -5.1611      2.00000
     95      -5.1473      2.00000
     96      -5.0730      2.00000
     97      -4.8658      2.00000
     98      -4.8086      2.00000
     99      -4.7849      2.00000
    100      -4.6888      2.00000
    101      -4.6783      2.00000
    102      -4.6261      2.00000
    103      -4.6230      2.00000
    104      -4.5681      2.00000
    105      -4.5641      2.00000
    106      -4.5102      2.00000
    107      -4.4929      2.00000
    108      -4.4360      2.00000
    109      -4.2503      2.00000
    110      -4.2270      2.00000
    111      -4.1584      2.00000
    112      -4.1425      2.00000
    113      -4.1027      2.00000
    114      -4.0447      2.00000
    115      -4.0223      2.00000
    116      -3.9768      2.00000
    117      -3.6307      2.00000
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    120      -3.1075      2.00000
    121      -2.6449      2.00000
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    123      -2.5928      2.00000
    124      -2.5388      2.00000
    125      -2.4775      2.00000
    126      -2.4321      2.00000
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    128      -2.3948      2.00000
    129      -2.3104      2.00000
    130      -2.2704      2.00000
    131      -2.2414      2.00000
    132      -2.2004      2.00000
    133      -2.1938      2.00000
    134      -2.1638      2.00000
    135      -2.1443      2.00000
    136      -2.1191      2.00000
    137      -2.0773      2.00000
    138      -2.0130      2.00000
    139      -1.9751      2.00000
    140      -1.8607      2.00000
    141      -1.8544      2.00000
    142      -1.7256      2.00000
    143      -1.6660      2.00000
    144      -1.6586      2.00000
    145      -1.3638      2.00000
    146      -1.2944      2.00000
    147      -1.2858      2.00000
    148      -1.2706      2.00000
    149      -1.1885      2.00000
    150      -1.1789      2.00000
    151      -1.0911      2.00000
    152      -1.0400      2.00001
    153      -0.9924      2.00011
    154      -0.9048      2.00731
    155      -0.8504      2.03902
    156      -0.8213      2.06446
    157       3.6006      0.00000
    158       3.6700      0.00000
    159       3.7489      0.00000
    160       3.8141      0.00000
    161       3.8466      0.00000
    162       3.8686      0.00000
    163       3.9503      0.00000
    164       3.9869      0.00000
    165       4.0854      0.00000
    166       4.1490      0.00000
    167       4.2144      0.00000
    168       4.3294      0.00000
    169       4.8241      0.00000
    170       5.2867      0.00000
    171       5.2960      0.00000
    172       5.6498      0.00000
    173       6.0299      0.00000
    174       6.0920      0.00000
    175       6.2635      0.00000
    176       6.3057      0.00000
    177       6.5858      0.00000
    178       6.6044      0.00000
    179       6.7453      0.00000
    180       6.8536      0.00000
    181       6.9332      0.00000
    182       7.0517      0.00000
    183       7.1397      0.00000
    184       7.2953      0.00000
    185       7.4430      0.00000
    186       7.5836      0.00000
    187       7.6257      0.00000
    188       7.8734      0.00000
    189       7.9648      0.00000
    190       7.9954      0.00000
    191       8.1635      0.00000
    192       8.1974      0.00000
    193       8.3447      0.00000
    194       8.4215      0.00000
    195       8.4641      0.00000
    196       8.5284      0.00000
    197       8.6292      0.00000
    198       8.7016      0.00000
    199       8.7911      0.00000
    200       8.9021      0.00000
    201       9.0024      0.00000
    202       9.1246      0.00000
    203       9.1620      0.00000
    204       9.2237      0.00000
    205       9.2475      0.00000
    206       9.2974      0.00000
    207       9.3233      0.00000
    208       9.5400      0.00000
    209       9.6531      0.00000
    210       9.7171      0.00000
    211       9.9638      0.00000
    212      10.0213      0.00000
    213      10.0674      0.00000
    214      10.1005      0.00000
    215      10.1428      0.00000
    216      10.1574      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0150      2.00000
      2     -21.9927      2.00000
      3     -21.9644      2.00000
      4     -21.9512      2.00000
      5     -21.8760      2.00000
      6     -21.8734      2.00000
      7     -21.8410      2.00000
      8     -21.8321      2.00000
      9     -21.8071      2.00000
     10     -21.7964      2.00000
     11     -21.7800      2.00000
     12     -21.7643      2.00000
     13     -20.0359      2.00000
     14     -20.0334      2.00000
     15     -20.0322      2.00000
     16     -20.0313      2.00000
     17     -19.7768      2.00000
     18     -19.7483      2.00000
     19     -19.6984      2.00000
     20     -19.6816      2.00000
     21     -19.6021      2.00000
     22     -19.5994      2.00000
     23     -19.5465      2.00000
     24     -19.5410      2.00000
     25     -19.5040      2.00000
     26     -19.4993      2.00000
     27     -19.4677      2.00000
     28     -19.4605      2.00000
     29     -14.4668      2.00000
     30     -14.4650      2.00000
     31     -14.4643      2.00000
     32     -14.4630      2.00000
     33      -9.8350      2.00000
     34      -9.8058      2.00000
     35      -9.7550      2.00000
     36      -9.7144      2.00000
     37      -9.6375      2.00000
     38      -9.6270      2.00000
     39      -9.5868      2.00000
     40      -9.5588      2.00000
     41      -9.3844      2.00000
     42      -9.2989      2.00000
     43      -9.2664      2.00000
     44      -9.2205      2.00000
     45      -8.7173      2.00000
     46      -8.7108      2.00000
     47      -8.5843      2.00000
     48      -8.5798      2.00000
     49      -8.4108      2.00000
     50      -8.3588      2.00000
     51      -8.3021      2.00000
     52      -8.2765      2.00000
     53      -8.2102      2.00000
     54      -8.1345      2.00000
     55      -8.1125      2.00000
     56      -7.9861      2.00000
     57      -7.5384      2.00000
     58      -7.5183      2.00000
     59      -7.4918      2.00000
     60      -7.4688      2.00000
     61      -7.3977      2.00000
     62      -7.3756      2.00000
     63      -7.3628      2.00000
     64      -7.3436      2.00000
     65      -7.0968      2.00000
     66      -7.0904      2.00000
     67      -7.0756      2.00000
     68      -7.0475      2.00000
     69      -6.7520      2.00000
     70      -6.6879      2.00000
     71      -6.6774      2.00000
     72      -6.6429      2.00000
     73      -6.5738      2.00000
     74      -6.5546      2.00000
     75      -6.4756      2.00000
     76      -6.4290      2.00000
     77      -6.3222      2.00000
     78      -6.3073      2.00000
     79      -6.2443      2.00000
     80      -6.2004      2.00000
     81      -5.9870      2.00000
     82      -5.9252      2.00000
     83      -5.8099      2.00000
     84      -5.7782      2.00000
     85      -5.6396      2.00000
     86      -5.6072      2.00000
     87      -5.5725      2.00000
     88      -5.5384      2.00000
     89      -5.5027      2.00000
     90      -5.4837      2.00000
     91      -5.4159      2.00000
     92      -5.3639      2.00000
     93      -5.2240      2.00000
     94      -5.1632      2.00000
     95      -5.1167      2.00000
     96      -5.1049      2.00000
     97      -4.8873      2.00000
     98      -4.8283      2.00000
     99      -4.7767      2.00000
    100      -4.7379      2.00000
    101      -4.6940      2.00000
    102      -4.6690      2.00000
    103      -4.6236      2.00000
    104      -4.6109      2.00000
    105      -4.5831      2.00000
    106      -4.5127      2.00000
    107      -4.4609      2.00000
    108      -4.4248      2.00000
    109      -4.2648      2.00000
    110      -4.2480      2.00000
    111      -4.2400      2.00000
    112      -4.2145      2.00000
    113      -4.1140      2.00000
    114      -4.0405      2.00000
    115      -4.0096      2.00000
    116      -3.8808      2.00000
    117      -3.3346      2.00000
    118      -3.1314      2.00000
    119      -2.9356      2.00000
    120      -2.8816      2.00000
    121      -2.8042      2.00000
    122      -2.7632      2.00000
    123      -2.6232      2.00000
    124      -2.5348      2.00000
    125      -2.4785      2.00000
    126      -2.4229      2.00000
    127      -2.3665      2.00000
    128      -2.3342      2.00000
    129      -2.2981      2.00000
    130      -2.2734      2.00000
    131      -2.2433      2.00000
    132      -2.2124      2.00000
    133      -2.1740      2.00000
    134      -2.1129      2.00000
    135      -2.0781      2.00000
    136      -2.0483      2.00000
    137      -2.0136      2.00000
    138      -1.9905      2.00000
    139      -1.9608      2.00000
    140      -1.9290      2.00000
    141      -1.8607      2.00000
    142      -1.8001      2.00000
    143      -1.7540      2.00000
    144      -1.7388      2.00000
    145      -1.4822      2.00000
    146      -1.4482      2.00000
    147      -1.3470      2.00000
    148      -1.2885      2.00000
    149      -1.2328      2.00000
    150      -1.1687      2.00000
    151      -1.1337      2.00000
    152      -1.1047      2.00000
    153      -0.9568      2.00074
    154      -0.8905      2.01228
    155      -0.8305      2.05717
    156      -0.7745      2.02901
    157       3.5953      0.00000
    158       3.6384      0.00000
    159       3.7013      0.00000
    160       3.7611      0.00000
    161       3.8258      0.00000
    162       3.8665      0.00000
    163       3.9057      0.00000
    164       3.9438      0.00000
    165       4.1289      0.00000
    166       4.2148      0.00000
    167       4.2520      0.00000
    168       4.3300      0.00000
    169       5.0687      0.00000
    170       5.4355      0.00000
    171       5.5047      0.00000
    172       5.7121      0.00000
    173       5.8469      0.00000
    174       5.9913      0.00000
    175       6.0492      0.00000
    176       6.1659      0.00000
    177       6.3479      0.00000
    178       6.3983      0.00000
    179       6.4608      0.00000
    180       6.6041      0.00000
    181       7.0557      0.00000
    182       7.1061      0.00000
    183       7.2685      0.00000
    184       7.3403      0.00000
    185       7.6649      0.00000
    186       7.7621      0.00000
    187       7.8534      0.00000
    188       7.9512      0.00000
    189       8.0369      0.00000
    190       8.0700      0.00000
    191       8.1408      0.00000
    192       8.2221      0.00000
    193       8.3423      0.00000
    194       8.3682      0.00000
    195       8.4286      0.00000
    196       8.4789      0.00000
    197       8.6126      0.00000
    198       8.6655      0.00000
    199       8.8263      0.00000
    200       8.9436      0.00000
    201       9.0516      0.00000
    202       9.1143      0.00000
    203       9.1680      0.00000
    204       9.2757      0.00000
    205       9.3046      0.00000
    206       9.4128      0.00000
    207       9.5107      0.00000
    208       9.5726      0.00000
    209       9.6614      0.00000
    210       9.7452      0.00000
    211       9.8142      0.00000
    212       9.8995      0.00000
    213       9.9860      0.00000
    214      10.0305      0.00000
    215      10.1079      0.00000
    216      10.1517      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0373      2.00000
      2     -22.0100      2.00000
      3     -21.9330      2.00000
      4     -21.9287      2.00000
      5     -21.9000      2.00000
      6     -21.8905      2.00000
      7     -21.8253      2.00000
      8     -21.8161      2.00000
      9     -21.8053      2.00000
     10     -21.7938      2.00000
     11     -21.7856      2.00000
     12     -21.7631      2.00000
     13     -20.0369      2.00000
     14     -20.0334      2.00000
     15     -20.0320      2.00000
     16     -20.0312      2.00000
     17     -19.8119      2.00000
     18     -19.7768      2.00000
     19     -19.6548      2.00000
     20     -19.6451      2.00000
     21     -19.6366      2.00000
     22     -19.6310      2.00000
     23     -19.5334      2.00000
     24     -19.5242      2.00000
     25     -19.4981      2.00000
     26     -19.4772      2.00000
     27     -19.4723      2.00000
     28     -19.4678      2.00000
     29     -14.4678      2.00000
     30     -14.4661      2.00000
     31     -14.4636      2.00000
     32     -14.4622      2.00000
     33      -9.8449      2.00000
     34      -9.7940      2.00000
     35      -9.7732      2.00000
     36      -9.7064      2.00000
     37      -9.6744      2.00000
     38      -9.6383      2.00000
     39      -9.5734      2.00000
     40      -9.5268      2.00000
     41      -9.4223      2.00000
     42      -9.2919      2.00000
     43      -9.2447      2.00000
     44      -9.2047      2.00000
     45      -8.7095      2.00000
     46      -8.6986      2.00000
     47      -8.5805      2.00000
     48      -8.5754      2.00000
     49      -8.4443      2.00000
     50      -8.4286      2.00000
     51      -8.2641      2.00000
     52      -8.2578      2.00000
     53      -8.2114      2.00000
     54      -8.1832      2.00000
     55      -8.0527      2.00000
     56      -7.9374      2.00000
     57      -7.5533      2.00000
     58      -7.5174      2.00000
     59      -7.4879      2.00000
     60      -7.4613      2.00000
     61      -7.4220      2.00000
     62      -7.3788      2.00000
     63      -7.3579      2.00000
     64      -7.3415      2.00000
     65      -7.1016      2.00000
     66      -7.0992      2.00000
     67      -7.0728      2.00000
     68      -7.0370      2.00000
     69      -6.7311      2.00000
     70      -6.6747      2.00000
     71      -6.6701      2.00000
     72      -6.6211      2.00000
     73      -6.5946      2.00000
     74      -6.5827      2.00000
     75      -6.4882      2.00000
     76      -6.4864      2.00000
     77      -6.3040      2.00000
     78      -6.2998      2.00000
     79      -6.2244      2.00000
     80      -6.2171      2.00000
     81      -6.0007      2.00000
     82      -5.9190      2.00000
     83      -5.7770      2.00000
     84      -5.7503      2.00000
     85      -5.6521      2.00000
     86      -5.5917      2.00000
     87      -5.5785      2.00000
     88      -5.5459      2.00000
     89      -5.5104      2.00000
     90      -5.4598      2.00000
     91      -5.4095      2.00000
     92      -5.3716      2.00000
     93      -5.2119      2.00000
     94      -5.1961      2.00000
     95      -5.0989      2.00000
     96      -5.0959      2.00000
     97      -4.8520      2.00000
     98      -4.8291      2.00000
     99      -4.7708      2.00000
    100      -4.7216      2.00000
    101      -4.6756      2.00000
    102      -4.6609      2.00000
    103      -4.6127      2.00000
    104      -4.5596      2.00000
    105      -4.5467      2.00000
    106      -4.5115      2.00000
    107      -4.4840      2.00000
    108      -4.4473      2.00000
    109      -4.2603      2.00000
    110      -4.2398      2.00000
    111      -4.2055      2.00000
    112      -4.2005      2.00000
    113      -4.1590      2.00000
    114      -4.0603      2.00000
    115      -4.0566      2.00000
    116      -4.0010      2.00000
    117      -3.4908      2.00000
    118      -3.2136      2.00000
    119      -3.0640      2.00000
    120      -2.9925      2.00000
    121      -2.6186      2.00000
    122      -2.6126      2.00000
    123      -2.5428      2.00000
    124      -2.5335      2.00000
    125      -2.4467      2.00000
    126      -2.4232      2.00000
    127      -2.4094      2.00000
    128      -2.3031      2.00000
    129      -2.3023      2.00000
    130      -2.2629      2.00000
    131      -2.2501      2.00000
    132      -2.1937      2.00000
    133      -2.1834      2.00000
    134      -2.1638      2.00000
    135      -2.1172      2.00000
    136      -2.1045      2.00000
    137      -2.0194      2.00000
    138      -2.0161      2.00000
    139      -1.9467      2.00000
    140      -1.9205      2.00000
    141      -1.8350      2.00000
    142      -1.8173      2.00000
    143      -1.7748      2.00000
    144      -1.7215      2.00000
    145      -1.4758      2.00000
    146      -1.4471      2.00000
    147      -1.2750      2.00000
    148      -1.2654      2.00000
    149      -1.1803      2.00000
    150      -1.1447      2.00000
    151      -1.0644      2.00000
    152      -1.0286      2.00001
    153      -1.0067      2.00005
    154      -0.8848      2.01488
    155      -0.8633      2.02832
    156      -0.8225      2.06359
    157       3.5479      0.00000
    158       3.5734      0.00000
    159       3.7173      0.00000
    160       3.7603      0.00000
    161       3.8005      0.00000
    162       3.8546      0.00000
    163       3.9189      0.00000
    164       3.9557      0.00000
    165       4.1933      0.00000
    166       4.2064      0.00000
    167       4.2878      0.00000
    168       4.3635      0.00000
    169       4.9116      0.00000
    170       5.3506      0.00000
    171       5.5846      0.00000
    172       5.7686      0.00000
    173       6.0297      0.00000
    174       6.1451      0.00000
    175       6.1569      0.00000
    176       6.3177      0.00000
    177       6.3346      0.00000
    178       6.4144      0.00000
    179       6.5737      0.00000
    180       6.7097      0.00000
    181       6.9484      0.00000
    182       6.9762      0.00000
    183       7.1227      0.00000
    184       7.1972      0.00000
    185       7.6622      0.00000
    186       7.6813      0.00000
    187       7.8118      0.00000
    188       7.9213      0.00000
    189       7.9345      0.00000
    190       8.0569      0.00000
    191       8.0909      0.00000
    192       8.1282      0.00000
    193       8.2224      0.00000
    194       8.2388      0.00000
    195       8.3936      0.00000
    196       8.5068      0.00000
    197       8.5410      0.00000
    198       8.6674      0.00000
    199       8.8123      0.00000
    200       8.8990      0.00000
    201       8.9008      0.00000
    202       9.0829      0.00000
    203       9.1800      0.00000
    204       9.2040      0.00000
    205       9.2532      0.00000
    206       9.4721      0.00000
    207       9.5551      0.00000
    208       9.6821      0.00000
    209       9.7505      0.00000
    210       9.8034      0.00000
    211       9.8837      0.00000
    212       9.9235      0.00000
    213       9.9919      0.00000
    214      10.0888      0.00000
    215      10.1247      0.00000
    216      10.2171      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0154      2.00000
      2     -21.9919      2.00000
      3     -21.9651      2.00000
      4     -21.9510      2.00000
      5     -21.8776      2.00000
      6     -21.8725      2.00000
      7     -21.8392      2.00000
      8     -21.8320      2.00000
      9     -21.8090      2.00000
     10     -21.7962      2.00000
     11     -21.7794      2.00000
     12     -21.7644      2.00000
     13     -20.0359      2.00000
     14     -20.0336      2.00000
     15     -20.0322      2.00000
     16     -20.0313      2.00000
     17     -19.7770      2.00000
     18     -19.7479      2.00000
     19     -19.6990      2.00000
     20     -19.6813      2.00000
     21     -19.6017      2.00000
     22     -19.5998      2.00000
     23     -19.5457      2.00000
     24     -19.5412      2.00000
     25     -19.5056      2.00000
     26     -19.4982      2.00000
     27     -19.4677      2.00000
     28     -19.4604      2.00000
     29     -14.4668      2.00000
     30     -14.4651      2.00000
     31     -14.4643      2.00000
     32     -14.4630      2.00000
     33      -9.8352      2.00000
     34      -9.8050      2.00000
     35      -9.7547      2.00000
     36      -9.7155      2.00000
     37      -9.6383      2.00000
     38      -9.6271      2.00000
     39      -9.5853      2.00000
     40      -9.5590      2.00000
     41      -9.3849      2.00000
     42      -9.2983      2.00000
     43      -9.2657      2.00000
     44      -9.2215      2.00000
     45      -8.7175      2.00000
     46      -8.7107      2.00000
     47      -8.5848      2.00000
     48      -8.5792      2.00000
     49      -8.4101      2.00000
     50      -8.3598      2.00000
     51      -8.3016      2.00000
     52      -8.2770      2.00000
     53      -8.2101      2.00000
     54      -8.1343      2.00000
     55      -8.1126      2.00000
     56      -7.9862      2.00000
     57      -7.5379      2.00000
     58      -7.5179      2.00000
     59      -7.4923      2.00000
     60      -7.4692      2.00000
     61      -7.3979      2.00000
     62      -7.3751      2.00000
     63      -7.3624      2.00000
     64      -7.3440      2.00000
     65      -7.0971      2.00000
     66      -7.0908      2.00000
     67      -7.0755      2.00000
     68      -7.0469      2.00000
     69      -6.7521      2.00000
     70      -6.6885      2.00000
     71      -6.6762      2.00000
     72      -6.6447      2.00000
     73      -6.5739      2.00000
     74      -6.5530      2.00000
     75      -6.4761      2.00000
     76      -6.4284      2.00000
     77      -6.3213      2.00000
     78      -6.3084      2.00000
     79      -6.2444      2.00000
     80      -6.2007      2.00000
     81      -5.9868      2.00000
     82      -5.9255      2.00000
     83      -5.8102      2.00000
     84      -5.7774      2.00000
     85      -5.6396      2.00000
     86      -5.6073      2.00000
     87      -5.5729      2.00000
     88      -5.5384      2.00000
     89      -5.5029      2.00000
     90      -5.4839      2.00000
     91      -5.4167      2.00000
     92      -5.3627      2.00000
     93      -5.2221      2.00000
     94      -5.1649      2.00000
     95      -5.1182      2.00000
     96      -5.1034      2.00000
     97      -4.8869      2.00000
     98      -4.8294      2.00000
     99      -4.7735      2.00000
    100      -4.7371      2.00000
    101      -4.6970      2.00000
    102      -4.6681      2.00000
    103      -4.6241      2.00000
    104      -4.6127      2.00000
    105      -4.5821      2.00000
    106      -4.5131      2.00000
    107      -4.4608      2.00000
    108      -4.4245      2.00000
    109      -4.2649      2.00000
    110      -4.2462      2.00000
    111      -4.2394      2.00000
    112      -4.2160      2.00000
    113      -4.1149      2.00000
    114      -4.0394      2.00000
    115      -4.0107      2.00000
    116      -3.8804      2.00000
    117      -3.3345      2.00000
    118      -3.1317      2.00000
    119      -2.9355      2.00000
    120      -2.8815      2.00000
    121      -2.8043      2.00000
    122      -2.7630      2.00000
    123      -2.6219      2.00000
    124      -2.5360      2.00000
    125      -2.4787      2.00000
    126      -2.4231      2.00000
    127      -2.3655      2.00000
    128      -2.3339      2.00000
    129      -2.2974      2.00000
    130      -2.2734      2.00000
    131      -2.2441      2.00000
    132      -2.2120      2.00000
    133      -2.1747      2.00000
    134      -2.1128      2.00000
    135      -2.0783      2.00000
    136      -2.0484      2.00000
    137      -2.0149      2.00000
    138      -1.9908      2.00000
    139      -1.9605      2.00000
    140      -1.9276      2.00000
    141      -1.8612      2.00000
    142      -1.7996      2.00000
    143      -1.7560      2.00000
    144      -1.7374      2.00000
    145      -1.4818      2.00000
    146      -1.4481      2.00000
    147      -1.3471      2.00000
    148      -1.2873      2.00000
    149      -1.2338      2.00000
    150      -1.1686      2.00000
    151      -1.1342      2.00000
    152      -1.1054      2.00000
    153      -0.9548      2.00081
    154      -0.8924      2.01149
    155      -0.8298      2.05774
    156      -0.7744      2.02880
    157       3.5952      0.00000
    158       3.6388      0.00000
    159       3.7004      0.00000
    160       3.7609      0.00000
    161       3.8261      0.00000
    162       3.8750      0.00000
    163       3.8989      0.00000
    164       3.9423      0.00000
    165       4.1273      0.00000
    166       4.2121      0.00000
    167       4.2612      0.00000
    168       4.3256      0.00000
    169       5.0688      0.00000
    170       5.4361      0.00000
    171       5.5035      0.00000
    172       5.7117      0.00000
    173       5.8491      0.00000
    174       5.9914      0.00000
    175       6.0461      0.00000
    176       6.1676      0.00000
    177       6.3457      0.00000
    178       6.3981      0.00000
    179       6.4627      0.00000
    180       6.6047      0.00000
    181       7.0564      0.00000
    182       7.1056      0.00000
    183       7.2687      0.00000
    184       7.3398      0.00000
    185       7.6648      0.00000
    186       7.7631      0.00000
    187       7.8527      0.00000
    188       7.9510      0.00000
    189       8.0372      0.00000
    190       8.0691      0.00000
    191       8.1405      0.00000
    192       8.2217      0.00000
    193       8.3406      0.00000
    194       8.3705      0.00000
    195       8.4293      0.00000
    196       8.4787      0.00000
    197       8.6130      0.00000
    198       8.6648      0.00000
    199       8.8264      0.00000
    200       8.9441      0.00000
    201       9.0517      0.00000
    202       9.1140      0.00000
    203       9.1683      0.00000
    204       9.2758      0.00000
    205       9.3039      0.00000
    206       9.4125      0.00000
    207       9.5098      0.00000
    208       9.5723      0.00000
    209       9.6624      0.00000
    210       9.7448      0.00000
    211       9.8138      0.00000
    212       9.8994      0.00000
    213       9.9840      0.00000
    214      10.0345      0.00000
    215      10.1082      0.00000
    216      10.1515      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0156      2.00000
      2     -21.9919      2.00000
      3     -21.9648      2.00000
      4     -21.9508      2.00000
      5     -21.8774      2.00000
      6     -21.8736      2.00000
      7     -21.8380      2.00000
      8     -21.8316      2.00000
      9     -21.8091      2.00000
     10     -21.7960      2.00000
     11     -21.7824      2.00000
     12     -21.7624      2.00000
     13     -20.0357      2.00000
     14     -20.0338      2.00000
     15     -20.0320      2.00000
     16     -20.0314      2.00000
     17     -19.7770      2.00000
     18     -19.7478      2.00000
     19     -19.6990      2.00000
     20     -19.6814      2.00000
     21     -19.6016      2.00000
     22     -19.6001      2.00000
     23     -19.5453      2.00000
     24     -19.5418      2.00000
     25     -19.5049      2.00000
     26     -19.4988      2.00000
     27     -19.4667      2.00000
     28     -19.4614      2.00000
     29     -14.4668      2.00000
     30     -14.4650      2.00000
     31     -14.4644      2.00000
     32     -14.4630      2.00000
     33      -9.8354      2.00000
     34      -9.8046      2.00000
     35      -9.7550      2.00000
     36      -9.7161      2.00000
     37      -9.6378      2.00000
     38      -9.6267      2.00000
     39      -9.5850      2.00000
     40      -9.5597      2.00000
     41      -9.3849      2.00000
     42      -9.2989      2.00000
     43      -9.2659      2.00000
     44      -9.2208      2.00000
     45      -8.7220      2.00000
     46      -8.7062      2.00000
     47      -8.5879      2.00000
     48      -8.5758      2.00000
     49      -8.4109      2.00000
     50      -8.3589      2.00000
     51      -8.3021      2.00000
     52      -8.2769      2.00000
     53      -8.2106      2.00000
     54      -8.1335      2.00000
     55      -8.1128      2.00000
     56      -7.9863      2.00000
     57      -7.5384      2.00000
     58      -7.5188      2.00000
     59      -7.4913      2.00000
     60      -7.4691      2.00000
     61      -7.3979      2.00000
     62      -7.3751      2.00000
     63      -7.3623      2.00000
     64      -7.3440      2.00000
     65      -7.0972      2.00000
     66      -7.0903      2.00000
     67      -7.0756      2.00000
     68      -7.0471      2.00000
     69      -6.7520      2.00000
     70      -6.6879      2.00000
     71      -6.6781      2.00000
     72      -6.6432      2.00000
     73      -6.5730      2.00000
     74      -6.5541      2.00000
     75      -6.4755      2.00000
     76      -6.4287      2.00000
     77      -6.3223      2.00000
     78      -6.3073      2.00000
     79      -6.2442      2.00000
     80      -6.2012      2.00000
     81      -5.9875      2.00000
     82      -5.9248      2.00000
     83      -5.8100      2.00000
     84      -5.7777      2.00000
     85      -5.6400      2.00000
     86      -5.6072      2.00000
     87      -5.5728      2.00000
     88      -5.5384      2.00000
     89      -5.5019      2.00000
     90      -5.4848      2.00000
     91      -5.4148      2.00000
     92      -5.3646      2.00000
     93      -5.2238      2.00000
     94      -5.1627      2.00000
     95      -5.1181      2.00000
     96      -5.1034      2.00000
     97      -4.8873      2.00000
     98      -4.8290      2.00000
     99      -4.7756      2.00000
    100      -4.7370      2.00000
    101      -4.6948      2.00000
    102      -4.6691      2.00000
    103      -4.6242      2.00000
    104      -4.6124      2.00000
    105      -4.5820      2.00000
    106      -4.5130      2.00000
    107      -4.4612      2.00000
    108      -4.4244      2.00000
    109      -4.2642      2.00000
    110      -4.2472      2.00000
    111      -4.2407      2.00000
    112      -4.2149      2.00000
    113      -4.1138      2.00000
    114      -4.0406      2.00000
    115      -4.0095      2.00000
    116      -3.8807      2.00000
    117      -3.3344      2.00000
    118      -3.1314      2.00000
    119      -2.9357      2.00000
    120      -2.8817      2.00000
    121      -2.8038      2.00000
    122      -2.7639      2.00000
    123      -2.6231      2.00000
    124      -2.5345      2.00000
    125      -2.4783      2.00000
    126      -2.4233      2.00000
    127      -2.3655      2.00000
    128      -2.3334      2.00000
    129      -2.2979      2.00000
    130      -2.2741      2.00000
    131      -2.2442      2.00000
    132      -2.2121      2.00000
    133      -2.1745      2.00000
    134      -2.1124      2.00000
    135      -2.0784      2.00000
    136      -2.0483      2.00000
    137      -2.0126      2.00000
    138      -1.9923      2.00000
    139      -1.9606      2.00000
    140      -1.9282      2.00000
    141      -1.8610      2.00000
    142      -1.8000      2.00000
    143      -1.7541      2.00000
    144      -1.7392      2.00000
    145      -1.4815      2.00000
    146      -1.4479      2.00000
    147      -1.3477      2.00000
    148      -1.2880      2.00000
    149      -1.2323      2.00000
    150      -1.1699      2.00000
    151      -1.1339      2.00000
    152      -1.1049      2.00000
    153      -0.9555      2.00078
    154      -0.8923      2.01155
    155      -0.8296      2.05791
    156      -0.7742      2.02816
    157       3.5938      0.00000
    158       3.6402      0.00000
    159       3.7013      0.00000
    160       3.7622      0.00000
    161       3.8211      0.00000
    162       3.8745      0.00000
    163       3.9026      0.00000
    164       3.9423      0.00000
    165       4.1262      0.00000
    166       4.2143      0.00000
    167       4.2591      0.00000
    168       4.3260      0.00000
    169       5.0686      0.00000
    170       5.4363      0.00000
    171       5.5038      0.00000
    172       5.7120      0.00000
    173       5.8469      0.00000
    174       5.9937      0.00000
    175       6.0478      0.00000
    176       6.1658      0.00000
    177       6.3454      0.00000
    178       6.3967      0.00000
    179       6.4644      0.00000
    180       6.6038      0.00000
    181       7.0553      0.00000
    182       7.1070      0.00000
    183       7.2677      0.00000
    184       7.3410      0.00000
    185       7.6641      0.00000
    186       7.7627      0.00000
    187       7.8538      0.00000
    188       7.9508      0.00000
    189       8.0366      0.00000
    190       8.0703      0.00000
    191       8.1410      0.00000
    192       8.2210      0.00000
    193       8.3419      0.00000
    194       8.3700      0.00000
    195       8.4285      0.00000
    196       8.4787      0.00000
    197       8.6133      0.00000
    198       8.6647      0.00000
    199       8.8267      0.00000
    200       8.9428      0.00000
    201       9.0518      0.00000
    202       9.1142      0.00000
    203       9.1687      0.00000
    204       9.2745      0.00000
    205       9.3052      0.00000
    206       9.4125      0.00000
    207       9.5097      0.00000
    208       9.5716      0.00000
    209       9.6604      0.00000
    210       9.7462      0.00000
    211       9.8146      0.00000
    212       9.9003      0.00000
    213       9.9859      0.00000
    214      10.0340      0.00000
    215      10.1071      0.00000
    216      10.1528      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.379  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.624   0.022   0.094
  0.037  -0.046  -0.017  -9.408  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.482
 -0.127   0.162  11.624   0.022   0.094 -14.097  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.914  -0.054
 -0.039   0.049   0.094   0.040  11.482  -0.126  -0.054 -13.906
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.569   3.555   0.000   5.124
 18        1.570   3.562   0.000   5.132
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.132
 21        1.570   3.562   0.000   5.132
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.581
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.872   1.697   0.000   2.569
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.655
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.393   9.916  10.688
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.941 131.252  39.664 249.857

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.53: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.19827 -2965.34039 -3819.85021    -0.19718     2.33247     1.04874
  Hartree  3196.97674  3661.26943  3274.28974     0.01391     0.95157     0.51815
  E(xc)   -1437.36721 -1434.97002 -1436.84308    -0.00013     0.00169     0.00053
  Local   -3196.14143 -4500.16539 -3308.03689     0.12790    -3.03008    -1.49279
  n-local  -948.31572  -979.35419  -965.16182     0.01401    -0.02591    -0.01462
  augment   313.69136   319.30227   317.84540     0.00009    -0.00329     0.00300
  Kinetic  5261.05378  5254.18244  5292.97604     0.00987    -0.08506     0.03763
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89300     0.11789     0.41293    -0.03155     0.14139     0.10065
  in kB       1.87234     0.24717     0.86578    -0.06615     0.29645     0.21103
  external pressure =        1.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.909E+02 -.114E+03   -.885E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.323E-02 0.118E-03 0.500E-02
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 -----------------------------------------------------------------------------------------------
   -.977E-01 -.261E+00 -.864E+02   0.355E-14 -.323E-12 -.179E-13   0.104E+00 0.260E+00 0.863E+02   -.477E-02 0.169E-02 0.217E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.013949     -0.005395      0.000891
      5.85174      4.41008      7.77832         0.005398     -0.001832      0.000656
      7.23227      0.58482      2.05292        -0.006942     -0.001929      0.003224
      1.49040      7.06570      7.77832         0.009235     -0.001212      0.002051
      1.17849      1.78907      2.03720        -0.004854      0.005090      0.002681
      7.54419      5.86146      7.76259        -0.000795     -0.006588      0.002072
      5.53982      2.03619      2.03720         0.000595     -0.011836      0.003254
      3.18285      5.61433      7.76259         0.004989      0.004369     -0.000369
      3.88750      5.58035      0.47905        -0.009402      0.006704     -0.007954
      4.83517      2.07017      6.20445        -0.001263      0.002320     -0.003414
      8.24884      5.89543      0.47905         0.002721      0.000173     -0.002869
      0.47384      1.75509      6.20445         0.003394      0.002419     -0.001215
      2.19921      7.04183      0.44383         0.000478      0.003140     -0.002127
      6.52346      0.60869      6.16923        -0.004839      0.001554     -0.000108
      6.56055      4.43396      0.44383         0.008940      0.002045     -0.004878
      2.16213      3.21657      6.16923         0.000241      0.002530     -0.002769
      4.95944      4.93485      3.05282        -0.062210     -0.128666      0.337314
      3.76324      2.71567      8.78572        -0.002297      0.003997     -0.008837
      0.59810      6.54093      3.06032         0.001974      0.004651     -0.005031
      8.12457      1.10959      8.78572        -0.002055     -0.004394     -0.006480
      4.40000      4.87738      5.22096         0.024196     -0.001650     -0.079465
      4.32268      2.77314     10.94636        -0.000566      0.006723      0.000061
      0.03866      6.59841      5.22096        -0.000270      0.005911      0.003797
      8.68401      1.05212     10.94636        -0.000046     -0.006396      0.000861
      2.37244      2.12406      1.73943         0.016495     -0.013875     -0.014224
      6.35023      5.52646      7.46483        -0.010157      0.016560     -0.012341
      6.73378      1.70120      1.73943         0.012242      0.017910     -0.014136
      1.98889      5.94933      7.46483        -0.016895     -0.013234     -0.013426
      2.81168      6.04831      0.95156         0.000161     -0.011954      0.012643
      5.91099      1.60222      6.67695         0.008239      0.005211      0.012627
      7.17302      5.42748      0.95156        -0.009546      0.005014      0.014011
      1.54966      2.22304      6.67695         0.003076     -0.009427      0.013003
      4.70718      4.30298      4.13649         0.042275      0.143385     -0.230108
      4.01549      3.34754      9.86189         0.001714     -0.014462      0.008685
      0.34584      7.17281      4.13649        -0.000770     -0.014741      0.003947
      8.37683      0.47772      9.86189         0.000916      0.014502      0.005952
      2.98832      1.39735      1.17067        -0.001099      0.001994      0.000910
      5.73435      6.25318      6.89606         0.001115     -0.001326      0.001121
      7.34966      2.42791      1.17067        -0.001159     -0.002081      0.000904
      1.37301      5.22261      6.89606         0.000816      0.002099      0.000999
      2.37727      5.57205      1.85315         0.000720      0.000985     -0.000741
      6.34540      2.07847      7.57855        -0.000389     -0.001230     -0.000515
      6.73861      5.90374      1.85315        -0.000258     -0.002123     -0.001020
      1.98406      1.74679      7.57855        -0.000208      0.001222     -0.000550
      4.76269      3.19589      4.11436         0.004560      0.008210     -0.006503
      3.95998      4.45464      9.83976         0.000152     -0.000995     -0.001101
      0.40136      0.62937      4.11436        -0.000238     -0.000916     -0.001284
      8.32132      7.02115      9.83976         0.000165      0.000965     -0.001142
      0.71609      4.85159      3.46300        -0.000820      0.002594      0.000990
      8.00658      2.79893      9.18840         0.000820     -0.002304      0.001472
      5.07743      6.62420      3.46300        -0.000286     -0.003960     -0.007943
      3.64524      1.02633      9.18840         0.000703      0.002175      0.001539
      0.74117      3.15247      3.13074        -0.002707      0.007398      0.007436
      7.98150      4.49805      8.85614         0.002947     -0.007779      0.008113
      5.10251      0.67279      3.13074        -0.002437     -0.007857      0.005888
      3.62016      6.97773      8.85614         0.002828      0.007990      0.008314
      1.38574      3.72703      4.60455        -0.003441      0.002461     -0.007360
      7.33694      3.92350     10.32994         0.002155     -0.002273     -0.005725
      5.74708      0.09823      4.60455        -0.002725     -0.001983     -0.006886
      2.97560      7.55229     10.32994         0.002459      0.002448     -0.006425
      7.95018      4.68042      4.99747         0.003849     -0.003743     -0.001766
      0.77249      2.97011     10.72287        -0.003678      0.003931     -0.001568
      3.58884      6.79537      4.99747         0.002096      0.007189     -0.002067
      5.13383      0.85515     10.72287        -0.003798     -0.003976     -0.001579
      8.13240      3.03149      5.17369        -0.000441      0.006739     -0.003888
      0.59027      4.61903     10.89909         0.000524     -0.006548     -0.003619
      3.77106      0.79377      5.17369        -0.000903     -0.006998     -0.003418
      4.95161      6.85675     10.89909         0.000311      0.006312     -0.003439
      0.63090      3.88174      3.88237         0.008910     -0.005315     -0.001406
      8.09177      3.76879      9.60776        -0.009041      0.005063     -0.002096
      4.99224      7.59405      3.88237         0.009141      0.001552      0.001844
      3.73043      0.05648      9.60776        -0.009283     -0.005269     -0.001553
      8.04581      3.79255      4.47702        -0.010731     -0.004255      0.003886
      0.67686      3.85797     10.20242         0.010451      0.004017      0.003370
      3.68447      0.03271      4.47702        -0.010230      0.002941      0.004667
      5.03820      7.61781     10.20242         0.010865     -0.003985      0.002827
      4.72373      3.82033      1.26521         0.000482     -0.002036     -0.006335
      3.99894      3.83020      6.99060        -0.003388     -0.007351      0.011241
      0.36239      0.00493      1.26521         0.000893     -0.001456     -0.002068
      8.36028      7.64559      6.99060        -0.000124      0.000860     -0.001497
 -----------------------------------------------------------------------------------
    total drift:                                0.001444      0.001281     -0.155510


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62068767 eV

  energy  without entropy=     -482.63788126  energy(sigma->0) =     -482.62641887

 d Force = 0.1767920E-03[-0.506E-02, 0.541E-02]  d Energy = 0.1505058E-03 0.263E-04
 d Force = 0.4305362E+00[ 0.370E+00, 0.491E+00]  d Ewald  = 0.4304797E+00 0.566E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  21/ 66
  Displacement:        2/  2
  Total:              42/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   46.83: real time   46.93


----------------------------------------- Iteration   44(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.78: real time    4.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.88: real time    4.88

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.7974662E-03  (-0.6079504E-01)
 number of electron     312.0020691 magnetization 
 augmentation part       51.5878549 magnetization 

 Broyden mixing:
  rms(total) = 0.14704E-01    rms(broyden)= 0.14639E-01
  rms(prec ) = 0.16676E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.96249134
  -Hartree energ DENC   =    -10132.33902274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32568127
  PAW double counting   =     28135.87918522   -28897.02578180
  entropy T*S    EENTRO =         0.01711043
  eigenvalues    EBANDS =     -2544.90536526
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62148573 eV

  energy without entropy =     -482.63859616  energy(sigma->0) =     -482.62718921


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.43: real time    5.44
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.52: real time    5.53

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.3254937E-03  (-0.6962172E-03)
 number of electron     312.0020692 magnetization 
 augmentation part       51.5878336 magnetization 

 Broyden mixing:
  rms(total) = 0.81145E-02    rms(broyden)= 0.81064E-02
  rms(prec ) = 0.92511E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5138
  1.5138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.96249134
  -Hartree energ DENC   =    -10132.53897947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33866901
  PAW double counting   =     28139.42410776   -28900.56124332
  entropy T*S    EENTRO =         0.01719906
  eigenvalues    EBANDS =     -2544.72827140
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62181122 eV

  energy without entropy =     -482.63901028  energy(sigma->0) =     -482.62754424


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.64: real time    5.65
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.72: real time    5.74

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.9055451E-04  (-0.6036172E-04)
 number of electron     312.0020692 magnetization 
 augmentation part       51.5876126 magnetization 

 Broyden mixing:
  rms(total) = 0.26929E-02    rms(broyden)= 0.26882E-02
  rms(prec ) = 0.29786E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3886
  0.9991  1.7780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.96249134
  -Hartree energ DENC   =    -10132.64397577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34543890
  PAW double counting   =     28141.99176516   -28903.12726528
  entropy T*S    EENTRO =         0.01723806
  eigenvalues    EBANDS =     -2544.63162888
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62172067 eV

  energy without entropy =     -482.63895873  energy(sigma->0) =     -482.62746669


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.43: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.51: real time    5.52

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.4511418E-05  (-0.1085133E-04)
 number of electron     312.0020692 magnetization 
 augmentation part       51.5874981 magnetization 

 Broyden mixing:
  rms(total) = 0.16613E-02    rms(broyden)= 0.16610E-02
  rms(prec ) = 0.18282E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4801
  2.1215  1.1595  1.1595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.96249134
  -Hartree energ DENC   =    -10132.63385146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34468254
  PAW double counting   =     28142.69758181   -28903.84007955
  entropy T*S    EENTRO =         0.01722499
  eigenvalues    EBANDS =     -2544.63399064
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62172518 eV

  energy without entropy =     -482.63895017  energy(sigma->0) =     -482.62746684


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.64: real time    5.64
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.72: real time    5.73

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.5980919E-06  (-0.1945131E-05)
 number of electron     312.0020692 magnetization 
 augmentation part       51.5875894 magnetization 

 Broyden mixing:
  rms(total) = 0.54199E-03    rms(broyden)= 0.54138E-03
  rms(prec ) = 0.64172E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3824
  2.3164  1.1938  1.1938  0.8254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.96249134
  -Hartree energ DENC   =    -10132.62564216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34439338
  PAW double counting   =     28143.40966799   -28904.54795071
  entropy T*S    EENTRO =         0.01722146
  eigenvalues    EBANDS =     -2544.64612168
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62172458 eV

  energy without entropy =     -482.63894604  energy(sigma->0) =     -482.62746507


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.72: real time    6.73
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.76: real time    6.77

 eigenvalue-minimisations  :  5808
 total energy-change (2. order) : 0.1301637E-06  (-0.2246352E-06)
 number of electron     312.0020692 magnetization 
 augmentation part       51.5875894 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.96249134
  -Hartree energ DENC   =    -10132.63058735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34468856
  PAW double counting   =     28143.58804442   -28904.72737479
  entropy T*S    EENTRO =         0.01722413
  eigenvalues    EBANDS =     -2544.64042655
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62172445 eV

  energy without entropy =     -482.63894858  energy(sigma->0) =     -482.62746583


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8689
   2-  1s   -505.8672
   3-  1s   -505.8690
   4-  1s   -505.8702
   5-  1s   -506.0269
   6-  1s   -506.0256
   7-  1s   -506.0264
   8-  1s   -506.0290
   9-  1s   -506.0313
  10-  1s   -506.0319
  11-  1s   -506.0317
  12-  1s   -506.0333
  13-  1s   -506.1467
  14-  1s   -506.1466
  15-  1s   -506.1463
  16-  1s   -506.1500
  17-  1s   -505.9659
  18-  1s   -505.9738
  19-  1s   -505.9744
  20-  1s   -505.9738
  21-  1s   -505.9141
  22-  1s   -505.9159
  23-  1s   -505.9168
  24-  1s   -505.9160
  25-  1s   -267.2570
  26-  1s   -267.2556
  27-  1s   -267.2569
  28-  1s   -267.2588
  29-  1s   -267.3737
  30-  1s   -267.3740
  31-  1s   -267.3735
  32-  1s   -267.3763
  33-  1s   -267.2665
  34-  1s   -267.2748
  35-  1s   -267.2755
  36-  1s   -267.2749
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3151
  70-  1s   -378.3139
  71-  1s   -378.3140
  72-  1s   -378.3145
  73-  1s   -376.6139
  74-  1s   -376.6137
  75-  1s   -376.6172
  76-  1s   -376.6136
  77-  1s  -9518.5416  2s  -1151.9857  2p   -997.6359  3s   -123.5700  3p    -77.7674
     
  78-  1s  -9518.5458  2s  -1151.9897  2p   -997.6399  3s   -123.5740  3p    -77.7713
     
  79-  1s  -9518.5437  2s  -1151.9877  2p   -997.6380  3s   -123.5720  3p    -77.7693
     
  80-  1s  -9518.5429  2s  -1151.9869  2p   -997.6372  3s   -123.5714  3p    -77.7688
     

 E-fermi :  -0.6834     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0701      2.00000
      2     -22.0262      2.00000
      3     -21.9423      2.00000
      4     -21.9399      2.00000
      5     -21.8692      2.00000
      6     -21.8678      2.00000
      7     -21.8384      2.00000
      8     -21.8253      2.00000
      9     -21.8103      2.00000
     10     -21.7900      2.00000
     11     -21.7842      2.00000
     12     -21.7688      2.00000
     13     -20.0420      2.00000
     14     -20.0347      2.00000
     15     -20.0322      2.00000
     16     -20.0310      2.00000
     17     -19.8460      2.00000
     18     -19.7953      2.00000
     19     -19.6589      2.00000
     20     -19.6542      2.00000
     21     -19.5996      2.00000
     22     -19.5812      2.00000
     23     -19.5573      2.00000
     24     -19.5435      2.00000
     25     -19.5191      2.00000
     26     -19.4692      2.00000
     27     -19.4671      2.00000
     28     -19.4649      2.00000
     29     -14.4700      2.00000
     30     -14.4683      2.00000
     31     -14.4622      2.00000
     32     -14.4608      2.00000
     33      -9.9368      2.00000
     34      -9.8827      2.00000
     35      -9.8638      2.00000
     36      -9.8052      2.00000
     37      -9.7415      2.00000
     38      -9.6705      2.00000
     39      -9.5968      2.00000
     40      -9.5911      2.00000
     41      -9.2700      2.00000
     42      -9.1522      2.00000
     43      -9.1297      2.00000
     44      -9.0388      2.00000
     45      -8.5981      2.00000
     46      -8.5967      2.00000
     47      -8.5912      2.00000
     48      -8.5704      2.00000
     49      -8.5230      2.00000
     50      -8.5219      2.00000
     51      -8.2619      2.00000
     52      -8.2452      2.00000
     53      -8.2319      2.00000
     54      -8.2247      2.00000
     55      -7.8156      2.00000
     56      -7.6450      2.00000
     57      -7.6283      2.00000
     58      -7.6092      2.00000
     59      -7.5388      2.00000
     60      -7.4428      2.00000
     61      -7.4293      2.00000
     62      -7.4198      2.00000
     63      -7.3528      2.00000
     64      -7.3366      2.00000
     65      -7.1527      2.00000
     66      -7.1371      2.00000
     67      -7.1293      2.00000
     68      -7.0487      2.00000
     69      -6.8062      2.00000
     70      -6.7701      2.00000
     71      -6.7394      2.00000
     72      -6.7281      2.00000
     73      -6.6531      2.00000
     74      -6.5489      2.00000
     75      -6.4859      2.00000
     76      -6.3973      2.00000
     77      -6.2659      2.00000
     78      -6.2070      2.00000
     79      -6.1105      2.00000
     80      -6.0833      2.00000
     81      -6.0540      2.00000
     82      -5.9081      2.00000
     83      -5.7581      2.00000
     84      -5.7157      2.00000
     85      -5.6811      2.00000
     86      -5.5983      2.00000
     87      -5.5755      2.00000
     88      -5.5555      2.00000
     89      -5.4954      2.00000
     90      -5.4482      2.00000
     91      -5.4181      2.00000
     92      -5.4029      2.00000
     93      -5.3025      2.00000
     94      -5.2340      2.00000
     95      -5.1444      2.00000
     96      -5.0664      2.00000
     97      -4.9869      2.00000
     98      -4.9593      2.00000
     99      -4.8248      2.00000
    100      -4.7702      2.00000
    101      -4.7550      2.00000
    102      -4.6334      2.00000
    103      -4.5856      2.00000
    104      -4.5693      2.00000
    105      -4.5187      2.00000
    106      -4.4823      2.00000
    107      -4.4395      2.00000
    108      -4.4194      2.00000
    109      -4.2608      2.00000
    110      -4.2434      2.00000
    111      -4.2038      2.00000
    112      -4.1358      2.00000
    113      -4.0999      2.00000
    114      -3.8960      2.00000
    115      -3.7725      2.00000
    116      -3.7674      2.00000
    117      -3.7468      2.00000
    118      -3.3495      2.00000
    119      -2.9821      2.00000
    120      -2.8441      2.00000
    121      -2.8108      2.00000
    122      -2.7214      2.00000
    123      -2.6723      2.00000
    124      -2.6625      2.00000
    125      -2.5900      2.00000
    126      -2.5056      2.00000
    127      -2.4768      2.00000
    128      -2.4443      2.00000
    129      -2.3611      2.00000
    130      -2.3127      2.00000
    131      -2.2923      2.00000
    132      -2.2894      2.00000
    133      -2.2025      2.00000
    134      -2.1684      2.00000
    135      -2.1078      2.00000
    136      -2.0875      2.00000
    137      -2.0759      2.00000
    138      -2.0552      2.00000
    139      -1.8703      2.00000
    140      -1.8645      2.00000
    141      -1.8265      2.00000
    142      -1.6535      2.00000
    143      -1.6416      2.00000
    144      -1.6300      2.00000
    145      -1.3525      2.00000
    146      -1.3061      2.00000
    147      -1.3059      2.00000
    148      -1.2426      2.00000
    149      -1.2414      2.00000
    150      -1.2144      2.00000
    151      -1.1648      2.00000
    152      -1.0578      2.00000
    153      -1.0276      2.00001
    154      -0.8156      2.06838
    155      -0.7470      1.87129
    156      -0.6973      1.23309
    157       3.5929      0.00000
    158       3.6317      0.00000
    159       3.6924      0.00000
    160       3.7629      0.00000
    161       3.7833      0.00000
    162       3.8905      0.00000
    163       4.0245      0.00000
    164       4.0733      0.00000
    165       4.1139      0.00000
    166       4.1284      0.00000
    167       4.2129      0.00000
    168       4.3937      0.00000
    169       4.6189      0.00000
    170       5.1039      0.00000
    171       5.7009      0.00000
    172       5.8611      0.00000
    173       6.0742      0.00000
    174       6.1387      0.00000
    175       6.3198      0.00000
    176       6.3981      0.00000
    177       6.5800      0.00000
    178       6.5970      0.00000
    179       6.7139      0.00000
    180       6.7664      0.00000
    181       6.8672      0.00000
    182       7.1120      0.00000
    183       7.1323      0.00000
    184       7.4111      0.00000
    185       7.4693      0.00000
    186       7.6090      0.00000
    187       7.7296      0.00000
    188       7.7439      0.00000
    189       7.8671      0.00000
    190       7.9204      0.00000
    191       8.0117      0.00000
    192       8.2317      0.00000
    193       8.2323      0.00000
    194       8.2653      0.00000
    195       8.3173      0.00000
    196       8.4371      0.00000
    197       8.5580      0.00000
    198       8.7077      0.00000
    199       8.7354      0.00000
    200       8.7650      0.00000
    201       8.9234      0.00000
    202       9.0861      0.00000
    203       9.2592      0.00000
    204       9.2762      0.00000
    205       9.2805      0.00000
    206       9.3792      0.00000
    207       9.4436      0.00000
    208       9.5959      0.00000
    209       9.7445      0.00000
    210       9.7469      0.00000
    211       9.7596      0.00000
    212       9.9037      0.00000
    213       9.9970      0.00000
    214      10.1730      0.00000
    215      10.1797      0.00000
    216      10.1919      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0439      2.00000
      2     -22.0051      2.00000
      3     -21.9835      2.00000
      4     -21.9606      2.00000
      5     -21.8572      2.00000
      6     -21.8543      2.00000
      7     -21.8381      2.00000
      8     -21.8310      2.00000
      9     -21.8087      2.00000
     10     -21.8003      2.00000
     11     -21.7822      2.00000
     12     -21.7729      2.00000
     13     -20.0392      2.00000
     14     -20.0345      2.00000
     15     -20.0336      2.00000
     16     -20.0319      2.00000
     17     -19.8040      2.00000
     18     -19.7605      2.00000
     19     -19.7132      2.00000
     20     -19.6910      2.00000
     21     -19.5786      2.00000
     22     -19.5611      2.00000
     23     -19.5510      2.00000
     24     -19.5427      2.00000
     25     -19.5158      2.00000
     26     -19.4889      2.00000
     27     -19.4735      2.00000
     28     -19.4722      2.00000
     29     -14.4680      2.00000
     30     -14.4663      2.00000
     31     -14.4640      2.00000
     32     -14.4625      2.00000
     33      -9.9206      2.00000
     34      -9.8907      2.00000
     35      -9.8383      2.00000
     36      -9.8097      2.00000
     37      -9.7192      2.00000
     38      -9.6562      2.00000
     39      -9.6427      2.00000
     40      -9.6174      2.00000
     41      -9.2392      2.00000
     42      -9.1814      2.00000
     43      -9.0568      2.00000
     44      -9.0242      2.00000
     45      -8.6119      2.00000
     46      -8.6024      2.00000
     47      -8.5880      2.00000
     48      -8.5778      2.00000
     49      -8.4776      2.00000
     50      -8.4174      2.00000
     51      -8.3003      2.00000
     52      -8.2589      2.00000
     53      -8.2432      2.00000
     54      -8.1908      2.00000
     55      -8.1115      2.00000
     56      -7.9645      2.00000
     57      -7.5914      2.00000
     58      -7.5278      2.00000
     59      -7.4518      2.00000
     60      -7.4191      2.00000
     61      -7.4180      2.00000
     62      -7.3916      2.00000
     63      -7.3874      2.00000
     64      -7.3551      2.00000
     65      -7.1431      2.00000
     66      -7.1298      2.00000
     67      -7.0799      2.00000
     68      -7.0575      2.00000
     69      -6.7838      2.00000
     70      -6.7305      2.00000
     71      -6.6838      2.00000
     72      -6.6364      2.00000
     73      -6.5884      2.00000
     74      -6.5627      2.00000
     75      -6.4219      2.00000
     76      -6.3954      2.00000
     77      -6.3056      2.00000
     78      -6.2469      2.00000
     79      -6.2130      2.00000
     80      -6.1390      2.00000
     81      -5.9833      2.00000
     82      -5.8490      2.00000
     83      -5.8430      2.00000
     84      -5.7269      2.00000
     85      -5.6902      2.00000
     86      -5.6157      2.00000
     87      -5.5827      2.00000
     88      -5.5569      2.00000
     89      -5.5083      2.00000
     90      -5.4912      2.00000
     91      -5.4287      2.00000
     92      -5.4177      2.00000
     93      -5.1952      2.00000
     94      -5.1623      2.00000
     95      -5.1496      2.00000
     96      -5.0752      2.00000
     97      -4.8649      2.00000
     98      -4.8116      2.00000
     99      -4.7860      2.00000
    100      -4.6900      2.00000
    101      -4.6797      2.00000
    102      -4.6266      2.00000
    103      -4.6241      2.00000
    104      -4.5687      2.00000
    105      -4.5652      2.00000
    106      -4.5119      2.00000
    107      -4.4953      2.00000
    108      -4.4379      2.00000
    109      -4.2508      2.00000
    110      -4.2292      2.00000
    111      -4.1598      2.00000
    112      -4.1439      2.00000
    113      -4.1040      2.00000
    114      -4.0448      2.00000
    115      -4.0240      2.00000
    116      -3.9786      2.00000
    117      -3.6306      2.00000
    118      -3.2887      2.00000
    119      -3.2721      2.00000
    120      -3.1064      2.00000
    121      -2.6444      2.00000
    122      -2.6422      2.00000
    123      -2.5920      2.00000
    124      -2.5395      2.00000
    125      -2.4785      2.00000
    126      -2.4319      2.00000
    127      -2.3996      2.00000
    128      -2.3960      2.00000
    129      -2.3099      2.00000
    130      -2.2700      2.00000
    131      -2.2407      2.00000
    132      -2.2006      2.00000
    133      -2.1935      2.00000
    134      -2.1640      2.00000
    135      -2.1446      2.00000
    136      -2.1197      2.00000
    137      -2.0768      2.00000
    138      -2.0133      2.00000
    139      -1.9753      2.00000
    140      -1.8599      2.00000
    141      -1.8550      2.00000
    142      -1.7261      2.00000
    143      -1.6653      2.00000
    144      -1.6595      2.00000
    145      -1.3644      2.00000
    146      -1.2939      2.00000
    147      -1.2857      2.00000
    148      -1.2709      2.00000
    149      -1.1881      2.00000
    150      -1.1803      2.00000
    151      -1.0921      2.00000
    152      -1.0395      2.00001
    153      -0.9926      2.00011
    154      -0.9057      2.00728
    155      -0.8504      2.03972
    156      -0.8220      2.06454
    157       3.6028      0.00000
    158       3.6743      0.00000
    159       3.7488      0.00000
    160       3.8154      0.00000
    161       3.8489      0.00000
    162       3.8722      0.00000
    163       3.9509      0.00000
    164       3.9864      0.00000
    165       4.0932      0.00000
    166       4.1548      0.00000
    167       4.2218      0.00000
    168       4.3355      0.00000
    169       4.8229      0.00000
    170       5.2862      0.00000
    171       5.2945      0.00000
    172       5.6493      0.00000
    173       6.0300      0.00000
    174       6.0919      0.00000
    175       6.2616      0.00000
    176       6.3009      0.00000
    177       6.5861      0.00000
    178       6.6040      0.00000
    179       6.7463      0.00000
    180       6.8540      0.00000
    181       6.9323      0.00000
    182       7.0514      0.00000
    183       7.1392      0.00000
    184       7.2961      0.00000
    185       7.4426      0.00000
    186       7.5842      0.00000
    187       7.6259      0.00000
    188       7.8727      0.00000
    189       7.9651      0.00000
    190       7.9947      0.00000
    191       8.1632      0.00000
    192       8.1970      0.00000
    193       8.3444      0.00000
    194       8.4212      0.00000
    195       8.4649      0.00000
    196       8.5283      0.00000
    197       8.6280      0.00000
    198       8.7012      0.00000
    199       8.7918      0.00000
    200       8.9025      0.00000
    201       9.0012      0.00000
    202       9.1243      0.00000
    203       9.1618      0.00000
    204       9.2242      0.00000
    205       9.2467      0.00000
    206       9.2976      0.00000
    207       9.3236      0.00000
    208       9.5390      0.00000
    209       9.6531      0.00000
    210       9.7177      0.00000
    211       9.9635      0.00000
    212      10.0202      0.00000
    213      10.0676      0.00000
    214      10.0980      0.00000
    215      10.1427      0.00000
    216      10.1592      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0395      2.00000
      2     -22.0120      2.00000
      3     -21.9332      2.00000
      4     -21.9311      2.00000
      5     -21.9020      2.00000
      6     -21.8937      2.00000
      7     -21.8299      2.00000
      8     -21.8279      2.00000
      9     -21.8092      2.00000
     10     -21.7993      2.00000
     11     -21.7892      2.00000
     12     -21.7748      2.00000
     13     -20.0369      2.00000
     14     -20.0330      2.00000
     15     -20.0325      2.00000
     16     -20.0315      2.00000
     17     -19.8134      2.00000
     18     -19.7784      2.00000
     19     -19.6561      2.00000
     20     -19.6465      2.00000
     21     -19.6378      2.00000
     22     -19.6327      2.00000
     23     -19.5360      2.00000
     24     -19.5312      2.00000
     25     -19.4998      2.00000
     26     -19.4781      2.00000
     27     -19.4731      2.00000
     28     -19.4714      2.00000
     29     -14.4678      2.00000
     30     -14.4664      2.00000
     31     -14.4637      2.00000
     32     -14.4625      2.00000
     33      -9.8451      2.00000
     34      -9.7940      2.00000
     35      -9.7736      2.00000
     36      -9.7060      2.00000
     37      -9.6741      2.00000
     38      -9.6376      2.00000
     39      -9.5729      2.00000
     40      -9.5264      2.00000
     41      -9.4222      2.00000
     42      -9.2914      2.00000
     43      -9.2447      2.00000
     44      -9.2039      2.00000
     45      -8.7070      2.00000
     46      -8.6964      2.00000
     47      -8.5779      2.00000
     48      -8.5744      2.00000
     49      -8.4449      2.00000
     50      -8.4291      2.00000
     51      -8.2644      2.00000
     52      -8.2584      2.00000
     53      -8.2117      2.00000
     54      -8.1839      2.00000
     55      -8.0542      2.00000
     56      -7.9381      2.00000
     57      -7.5544      2.00000
     58      -7.5181      2.00000
     59      -7.4891      2.00000
     60      -7.4623      2.00000
     61      -7.4228      2.00000
     62      -7.3790      2.00000
     63      -7.3596      2.00000
     64      -7.3426      2.00000
     65      -7.1022      2.00000
     66      -7.0996      2.00000
     67      -7.0730      2.00000
     68      -7.0377      2.00000
     69      -6.7312      2.00000
     70      -6.6748      2.00000
     71      -6.6704      2.00000
     72      -6.6216      2.00000
     73      -6.5956      2.00000
     74      -6.5837      2.00000
     75      -6.4887      2.00000
     76      -6.4871      2.00000
     77      -6.3049      2.00000
     78      -6.3007      2.00000
     79      -6.2250      2.00000
     80      -6.2184      2.00000
     81      -6.0023      2.00000
     82      -5.9204      2.00000
     83      -5.7786      2.00000
     84      -5.7511      2.00000
     85      -5.6539      2.00000
     86      -5.5930      2.00000
     87      -5.5798      2.00000
     88      -5.5472      2.00000
     89      -5.5108      2.00000
     90      -5.4603      2.00000
     91      -5.4122      2.00000
     92      -5.3737      2.00000
     93      -5.2131      2.00000
     94      -5.1968      2.00000
     95      -5.1011      2.00000
     96      -5.0977      2.00000
     97      -4.8520      2.00000
     98      -4.8309      2.00000
     99      -4.7714      2.00000
    100      -4.7237      2.00000
    101      -4.6761      2.00000
    102      -4.6630      2.00000
    103      -4.6124      2.00000
    104      -4.5619      2.00000
    105      -4.5481      2.00000
    106      -4.5127      2.00000
    107      -4.4855      2.00000
    108      -4.4497      2.00000
    109      -4.2622      2.00000
    110      -4.2408      2.00000
    111      -4.2064      2.00000
    112      -4.2034      2.00000
    113      -4.1599      2.00000
    114      -4.0605      2.00000
    115      -4.0584      2.00000
    116      -4.0025      2.00000
    117      -3.4910      2.00000
    118      -3.2127      2.00000
    119      -3.0640      2.00000
    120      -2.9914      2.00000
    121      -2.6183      2.00000
    122      -2.6129      2.00000
    123      -2.5437      2.00000
    124      -2.5337      2.00000
    125      -2.4466      2.00000
    126      -2.4226      2.00000
    127      -2.4096      2.00000
    128      -2.3029      2.00000
    129      -2.3018      2.00000
    130      -2.2638      2.00000
    131      -2.2502      2.00000
    132      -2.1937      2.00000
    133      -2.1837      2.00000
    134      -2.1646      2.00000
    135      -2.1168      2.00000
    136      -2.1045      2.00000
    137      -2.0169      2.00000
    138      -2.0164      2.00000
    139      -1.9463      2.00000
    140      -1.9213      2.00000
    141      -1.8355      2.00000
    142      -1.8176      2.00000
    143      -1.7747      2.00000
    144      -1.7216      2.00000
    145      -1.4765      2.00000
    146      -1.4475      2.00000
    147      -1.2749      2.00000
    148      -1.2675      2.00000
    149      -1.1784      2.00000
    150      -1.1451      2.00000
    151      -1.0650      2.00000
    152      -1.0286      2.00001
    153      -1.0069      2.00005
    154      -0.8852      2.01506
    155      -0.8640      2.02839
    156      -0.8230      2.06385
    157       3.5486      0.00000
    158       3.5732      0.00000
    159       3.7222      0.00000
    160       3.7612      0.00000
    161       3.8025      0.00000
    162       3.8611      0.00000
    163       3.9246      0.00000
    164       3.9604      0.00000
    165       4.1978      0.00000
    166       4.2079      0.00000
    167       4.2907      0.00000
    168       4.3691      0.00000
    169       4.9100      0.00000
    170       5.3492      0.00000
    171       5.5830      0.00000
    172       5.7681      0.00000
    173       6.0283      0.00000
    174       6.1438      0.00000
    175       6.1576      0.00000
    176       6.3173      0.00000
    177       6.3363      0.00000
    178       6.4092      0.00000
    179       6.5722      0.00000
    180       6.7101      0.00000
    181       6.9483      0.00000
    182       6.9759      0.00000
    183       7.1229      0.00000
    184       7.1964      0.00000
    185       7.6628      0.00000
    186       7.6811      0.00000
    187       7.8116      0.00000
    188       7.9217      0.00000
    189       7.9328      0.00000
    190       8.0562      0.00000
    191       8.0916      0.00000
    192       8.1275      0.00000
    193       8.2222      0.00000
    194       8.2391      0.00000
    195       8.3937      0.00000
    196       8.5059      0.00000
    197       8.5414      0.00000
    198       8.6673      0.00000
    199       8.8130      0.00000
    200       8.8979      0.00000
    201       8.9013      0.00000
    202       9.0837      0.00000
    203       9.1815      0.00000
    204       9.2049      0.00000
    205       9.2538      0.00000
    206       9.4713      0.00000
    207       9.5543      0.00000
    208       9.6826      0.00000
    209       9.7511      0.00000
    210       9.8043      0.00000
    211       9.8844      0.00000
    212       9.9211      0.00000
    213       9.9905      0.00000
    214      10.0895      0.00000
    215      10.1249      0.00000
    216      10.2167      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0176      2.00000
      2     -21.9941      2.00000
      3     -21.9665      2.00000
      4     -21.9528      2.00000
      5     -21.8794      2.00000
      6     -21.8763      2.00000
      7     -21.8437      2.00000
      8     -21.8374      2.00000
      9     -21.8137      2.00000
     10     -21.8028      2.00000
     11     -21.7856      2.00000
     12     -21.7773      2.00000
     13     -20.0357      2.00000
     14     -20.0336      2.00000
     15     -20.0323      2.00000
     16     -20.0317      2.00000
     17     -19.7785      2.00000
     18     -19.7497      2.00000
     19     -19.7002      2.00000
     20     -19.6830      2.00000
     21     -19.6026      2.00000
     22     -19.6020      2.00000
     23     -19.5477      2.00000
     24     -19.5460      2.00000
     25     -19.5073      2.00000
     26     -19.5005      2.00000
     27     -19.4689      2.00000
     28     -19.4646      2.00000
     29     -14.4668      2.00000
     30     -14.4653      2.00000
     31     -14.4645      2.00000
     32     -14.4633      2.00000
     33      -9.8353      2.00000
     34      -9.8049      2.00000
     35      -9.7550      2.00000
     36      -9.7155      2.00000
     37      -9.6381      2.00000
     38      -9.6262      2.00000
     39      -9.5846      2.00000
     40      -9.5590      2.00000
     41      -9.3849      2.00000
     42      -9.2986      2.00000
     43      -9.2649      2.00000
     44      -9.2204      2.00000
     45      -8.7172      2.00000
     46      -8.7063      2.00000
     47      -8.5840      2.00000
     48      -8.5761      2.00000
     49      -8.4114      2.00000
     50      -8.3601      2.00000
     51      -8.3026      2.00000
     52      -8.2773      2.00000
     53      -8.2106      2.00000
     54      -8.1350      2.00000
     55      -8.1135      2.00000
     56      -7.9869      2.00000
     57      -7.5386      2.00000
     58      -7.5198      2.00000
     59      -7.4932      2.00000
     60      -7.4697      2.00000
     61      -7.3989      2.00000
     62      -7.3757      2.00000
     63      -7.3635      2.00000
     64      -7.3447      2.00000
     65      -7.0982      2.00000
     66      -7.0908      2.00000
     67      -7.0761      2.00000
     68      -7.0473      2.00000
     69      -6.7524      2.00000
     70      -6.6883      2.00000
     71      -6.6776      2.00000
     72      -6.6448      2.00000
     73      -6.5743      2.00000
     74      -6.5545      2.00000
     75      -6.4766      2.00000
     76      -6.4293      2.00000
     77      -6.3224      2.00000
     78      -6.3085      2.00000
     79      -6.2453      2.00000
     80      -6.2020      2.00000
     81      -5.9888      2.00000
     82      -5.9268      2.00000
     83      -5.8113      2.00000
     84      -5.7785      2.00000
     85      -5.6414      2.00000
     86      -5.6081      2.00000
     87      -5.5740      2.00000
     88      -5.5401      2.00000
     89      -5.5036      2.00000
     90      -5.4844      2.00000
     91      -5.4172      2.00000
     92      -5.3660      2.00000
     93      -5.2243      2.00000
     94      -5.1646      2.00000
     95      -5.1199      2.00000
     96      -5.1055      2.00000
     97      -4.8883      2.00000
     98      -4.8301      2.00000
     99      -4.7764      2.00000
    100      -4.7388      2.00000
    101      -4.6970      2.00000
    102      -4.6692      2.00000
    103      -4.6254      2.00000
    104      -4.6130      2.00000
    105      -4.5839      2.00000
    106      -4.5140      2.00000
    107      -4.4630      2.00000
    108      -4.4267      2.00000
    109      -4.2667      2.00000
    110      -4.2484      2.00000
    111      -4.2407      2.00000
    112      -4.2168      2.00000
    113      -4.1159      2.00000
    114      -4.0409      2.00000
    115      -4.0112      2.00000
    116      -3.8820      2.00000
    117      -3.3344      2.00000
    118      -3.1313      2.00000
    119      -2.9355      2.00000
    120      -2.8804      2.00000
    121      -2.8044      2.00000
    122      -2.7642      2.00000
    123      -2.6219      2.00000
    124      -2.5359      2.00000
    125      -2.4780      2.00000
    126      -2.4235      2.00000
    127      -2.3658      2.00000
    128      -2.3337      2.00000
    129      -2.2974      2.00000
    130      -2.2732      2.00000
    131      -2.2436      2.00000
    132      -2.2125      2.00000
    133      -2.1751      2.00000
    134      -2.1126      2.00000
    135      -2.0777      2.00000
    136      -2.0486      2.00000
    137      -2.0133      2.00000
    138      -1.9905      2.00000
    139      -1.9605      2.00000
    140      -1.9283      2.00000
    141      -1.8613      2.00000
    142      -1.8006      2.00000
    143      -1.7549      2.00000
    144      -1.7386      2.00000
    145      -1.4826      2.00000
    146      -1.4483      2.00000
    147      -1.3477      2.00000
    148      -1.2880      2.00000
    149      -1.2335      2.00000
    150      -1.1688      2.00000
    151      -1.1343      2.00000
    152      -1.1057      2.00000
    153      -0.9559      2.00080
    154      -0.8921      2.01194
    155      -0.8303      2.05798
    156      -0.7746      2.02684
    157       3.5958      0.00000
    158       3.6408      0.00000
    159       3.7021      0.00000
    160       3.7626      0.00000
    161       3.8270      0.00000
    162       3.8766      0.00000
    163       3.9056      0.00000
    164       3.9487      0.00000
    165       4.1311      0.00000
    166       4.2181      0.00000
    167       4.2624      0.00000
    168       4.3329      0.00000
    169       5.0673      0.00000
    170       5.4356      0.00000
    171       5.5031      0.00000
    172       5.7114      0.00000
    173       5.8471      0.00000
    174       5.9896      0.00000
    175       6.0466      0.00000
    176       6.1661      0.00000
    177       6.3452      0.00000
    178       6.3971      0.00000
    179       6.4604      0.00000
    180       6.6030      0.00000
    181       7.0558      0.00000
    182       7.1066      0.00000
    183       7.2675      0.00000
    184       7.3397      0.00000
    185       7.6649      0.00000
    186       7.7632      0.00000
    187       7.8522      0.00000
    188       7.9510      0.00000
    189       8.0375      0.00000
    190       8.0685      0.00000
    191       8.1405      0.00000
    192       8.2212      0.00000
    193       8.3405      0.00000
    194       8.3690      0.00000
    195       8.4286      0.00000
    196       8.4792      0.00000
    197       8.6132      0.00000
    198       8.6647      0.00000
    199       8.8270      0.00000
    200       8.9429      0.00000
    201       9.0514      0.00000
    202       9.1136      0.00000
    203       9.1680      0.00000
    204       9.2759      0.00000
    205       9.3042      0.00000
    206       9.4125      0.00000
    207       9.5105      0.00000
    208       9.5720      0.00000
    209       9.6619      0.00000
    210       9.7467      0.00000
    211       9.8145      0.00000
    212       9.8997      0.00000
    213       9.9868      0.00000
    214      10.0332      0.00000
    215      10.1083      0.00000
    216      10.1505      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0439      2.00000
      2     -22.0051      2.00000
      3     -21.9834      2.00000
      4     -21.9607      2.00000
      5     -21.8572      2.00000
      6     -21.8542      2.00000
      7     -21.8382      2.00000
      8     -21.8309      2.00000
      9     -21.8089      2.00000
     10     -21.8001      2.00000
     11     -21.7823      2.00000
     12     -21.7729      2.00000
     13     -20.0391      2.00000
     14     -20.0346      2.00000
     15     -20.0337      2.00000
     16     -20.0318      2.00000
     17     -19.8040      2.00000
     18     -19.7604      2.00000
     19     -19.7132      2.00000
     20     -19.6911      2.00000
     21     -19.5787      2.00000
     22     -19.5610      2.00000
     23     -19.5509      2.00000
     24     -19.5428      2.00000
     25     -19.5160      2.00000
     26     -19.4888      2.00000
     27     -19.4736      2.00000
     28     -19.4722      2.00000
     29     -14.4680      2.00000
     30     -14.4663      2.00000
     31     -14.4640      2.00000
     32     -14.4625      2.00000
     33      -9.9206      2.00000
     34      -9.8906      2.00000
     35      -9.8384      2.00000
     36      -9.8096      2.00000
     37      -9.7192      2.00000
     38      -9.6562      2.00000
     39      -9.6426      2.00000
     40      -9.6175      2.00000
     41      -9.2392      2.00000
     42      -9.1814      2.00000
     43      -9.0569      2.00000
     44      -9.0242      2.00000
     45      -8.6118      2.00000
     46      -8.6024      2.00000
     47      -8.5880      2.00000
     48      -8.5778      2.00000
     49      -8.4778      2.00000
     50      -8.4171      2.00000
     51      -8.3001      2.00000
     52      -8.2592      2.00000
     53      -8.2435      2.00000
     54      -8.1905      2.00000
     55      -8.1111      2.00000
     56      -7.9652      2.00000
     57      -7.5916      2.00000
     58      -7.5273      2.00000
     59      -7.4523      2.00000
     60      -7.4188      2.00000
     61      -7.4180      2.00000
     62      -7.3918      2.00000
     63      -7.3870      2.00000
     64      -7.3552      2.00000
     65      -7.1429      2.00000
     66      -7.1300      2.00000
     67      -7.0801      2.00000
     68      -7.0574      2.00000
     69      -6.7837      2.00000
     70      -6.7303      2.00000
     71      -6.6843      2.00000
     72      -6.6361      2.00000
     73      -6.5884      2.00000
     74      -6.5626      2.00000
     75      -6.4219      2.00000
     76      -6.3955      2.00000
     77      -6.3065      2.00000
     78      -6.2466      2.00000
     79      -6.2126      2.00000
     80      -6.1391      2.00000
     81      -5.9832      2.00000
     82      -5.8488      2.00000
     83      -5.8430      2.00000
     84      -5.7270      2.00000
     85      -5.6901      2.00000
     86      -5.6158      2.00000
     87      -5.5828      2.00000
     88      -5.5566      2.00000
     89      -5.5081      2.00000
     90      -5.4915      2.00000
     91      -5.4291      2.00000
     92      -5.4173      2.00000
     93      -5.1965      2.00000
     94      -5.1612      2.00000
     95      -5.1494      2.00000
     96      -5.0753      2.00000
     97      -4.8655      2.00000
     98      -4.8109      2.00000
     99      -4.7858      2.00000
    100      -4.6903      2.00000
    101      -4.6795      2.00000
    102      -4.6267      2.00000
    103      -4.6244      2.00000
    104      -4.5690      2.00000
    105      -4.5652      2.00000
    106      -4.5116      2.00000
    107      -4.4953      2.00000
    108      -4.4379      2.00000
    109      -4.2511      2.00000
    110      -4.2289      2.00000
    111      -4.1597      2.00000
    112      -4.1440      2.00000
    113      -4.1042      2.00000
    114      -4.0452      2.00000
    115      -4.0238      2.00000
    116      -3.9782      2.00000
    117      -3.6308      2.00000
    118      -3.2881      2.00000
    119      -3.2716      2.00000
    120      -3.1074      2.00000
    121      -2.6446      2.00000
    122      -2.6421      2.00000
    123      -2.5922      2.00000
    124      -2.5394      2.00000
    125      -2.4780      2.00000
    126      -2.4318      2.00000
    127      -2.4004      2.00000
    128      -2.3956      2.00000
    129      -2.3097      2.00000
    130      -2.2704      2.00000
    131      -2.2410      2.00000
    132      -2.2002      2.00000
    133      -2.1940      2.00000
    134      -2.1639      2.00000
    135      -2.1443      2.00000
    136      -2.1199      2.00000
    137      -2.0763      2.00000
    138      -2.0131      2.00000
    139      -1.9752      2.00000
    140      -1.8600      2.00000
    141      -1.8549      2.00000
    142      -1.7264      2.00000
    143      -1.6653      2.00000
    144      -1.6593      2.00000
    145      -1.3645      2.00000
    146      -1.2942      2.00000
    147      -1.2857      2.00000
    148      -1.2707      2.00000
    149      -1.1886      2.00000
    150      -1.1795      2.00000
    151      -1.0919      2.00000
    152      -1.0400      2.00001
    153      -0.9927      2.00011
    154      -0.9057      2.00728
    155      -0.8502      2.03986
    156      -0.8220      2.06455
    157       3.6033      0.00000
    158       3.6739      0.00000
    159       3.7485      0.00000
    160       3.8153      0.00000
    161       3.8482      0.00000
    162       3.8729      0.00000
    163       3.9513      0.00000
    164       3.9861      0.00000
    165       4.0944      0.00000
    166       4.1541      0.00000
    167       4.2213      0.00000
    168       4.3358      0.00000
    169       4.8229      0.00000
    170       5.2864      0.00000
    171       5.2944      0.00000
    172       5.6491      0.00000
    173       6.0297      0.00000
    174       6.0915      0.00000
    175       6.2623      0.00000
    176       6.3023      0.00000
    177       6.5863      0.00000
    178       6.6032      0.00000
    179       6.7456      0.00000
    180       6.8540      0.00000
    181       6.9322      0.00000
    182       7.0510      0.00000
    183       7.1395      0.00000
    184       7.2965      0.00000
    185       7.4427      0.00000
    186       7.5837      0.00000
    187       7.6258      0.00000
    188       7.8735      0.00000
    189       7.9653      0.00000
    190       7.9943      0.00000
    191       8.1632      0.00000
    192       8.1974      0.00000
    193       8.3441      0.00000
    194       8.4215      0.00000
    195       8.4641      0.00000
    196       8.5286      0.00000
    197       8.6283      0.00000
    198       8.7012      0.00000
    199       8.7913      0.00000
    200       8.9031      0.00000
    201       9.0017      0.00000
    202       9.1236      0.00000
    203       9.1618      0.00000
    204       9.2236      0.00000
    205       9.2472      0.00000
    206       9.2986      0.00000
    207       9.3231      0.00000
    208       9.5388      0.00000
    209       9.6530      0.00000
    210       9.7173      0.00000
    211       9.9639      0.00000
    212      10.0206      0.00000
    213      10.0672      0.00000
    214      10.0993      0.00000
    215      10.1429      0.00000
    216      10.1585      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0177      2.00000
      2     -21.9939      2.00000
      3     -21.9666      2.00000
      4     -21.9526      2.00000
      5     -21.8798      2.00000
      6     -21.8764      2.00000
      7     -21.8431      2.00000
      8     -21.8370      2.00000
      9     -21.8144      2.00000
     10     -21.8025      2.00000
     11     -21.7866      2.00000
     12     -21.7764      2.00000
     13     -20.0357      2.00000
     14     -20.0336      2.00000
     15     -20.0324      2.00000
     16     -20.0316      2.00000
     17     -19.7786      2.00000
     18     -19.7494      2.00000
     19     -19.7005      2.00000
     20     -19.6828      2.00000
     21     -19.6026      2.00000
     22     -19.6021      2.00000
     23     -19.5476      2.00000
     24     -19.5462      2.00000
     25     -19.5064      2.00000
     26     -19.5012      2.00000
     27     -19.4693      2.00000
     28     -19.4642      2.00000
     29     -14.4668      2.00000
     30     -14.4653      2.00000
     31     -14.4645      2.00000
     32     -14.4633      2.00000
     33      -9.8355      2.00000
     34      -9.8046      2.00000
     35      -9.7552      2.00000
     36      -9.7157      2.00000
     37      -9.6378      2.00000
     38      -9.6262      2.00000
     39      -9.5844      2.00000
     40      -9.5592      2.00000
     41      -9.3849      2.00000
     42      -9.2984      2.00000
     43      -9.2654      2.00000
     44      -9.2202      2.00000
     45      -8.7179      2.00000
     46      -8.7056      2.00000
     47      -8.5845      2.00000
     48      -8.5756      2.00000
     49      -8.4115      2.00000
     50      -8.3598      2.00000
     51      -8.3028      2.00000
     52      -8.2771      2.00000
     53      -8.2109      2.00000
     54      -8.1348      2.00000
     55      -8.1134      2.00000
     56      -7.9870      2.00000
     57      -7.5389      2.00000
     58      -7.5199      2.00000
     59      -7.4928      2.00000
     60      -7.4697      2.00000
     61      -7.3988      2.00000
     62      -7.3758      2.00000
     63      -7.3632      2.00000
     64      -7.3453      2.00000
     65      -7.0978      2.00000
     66      -7.0909      2.00000
     67      -7.0761      2.00000
     68      -7.0476      2.00000
     69      -6.7524      2.00000
     70      -6.6883      2.00000
     71      -6.6782      2.00000
     72      -6.6443      2.00000
     73      -6.5738      2.00000
     74      -6.5545      2.00000
     75      -6.4763      2.00000
     76      -6.4294      2.00000
     77      -6.3230      2.00000
     78      -6.3091      2.00000
     79      -6.2449      2.00000
     80      -6.2018      2.00000
     81      -5.9889      2.00000
     82      -5.9266      2.00000
     83      -5.8115      2.00000
     84      -5.7786      2.00000
     85      -5.6412      2.00000
     86      -5.6087      2.00000
     87      -5.5742      2.00000
     88      -5.5397      2.00000
     89      -5.5028      2.00000
     90      -5.4849      2.00000
     91      -5.4172      2.00000
     92      -5.3657      2.00000
     93      -5.2249      2.00000
     94      -5.1646      2.00000
     95      -5.1200      2.00000
     96      -5.1051      2.00000
     97      -4.8884      2.00000
     98      -4.8296      2.00000
     99      -4.7774      2.00000
    100      -4.7387      2.00000
    101      -4.6964      2.00000
    102      -4.6695      2.00000
    103      -4.6255      2.00000
    104      -4.6127      2.00000
    105      -4.5838      2.00000
    106      -4.5140      2.00000
    107      -4.4632      2.00000
    108      -4.4266      2.00000
    109      -4.2662      2.00000
    110      -4.2490      2.00000
    111      -4.2410      2.00000
    112      -4.2165      2.00000
    113      -4.1152      2.00000
    114      -4.0414      2.00000
    115      -4.0115      2.00000
    116      -3.8819      2.00000
    117      -3.3347      2.00000
    118      -3.1308      2.00000
    119      -2.9351      2.00000
    120      -2.8811      2.00000
    121      -2.8039      2.00000
    122      -2.7638      2.00000
    123      -2.6226      2.00000
    124      -2.5356      2.00000
    125      -2.4782      2.00000
    126      -2.4231      2.00000
    127      -2.3660      2.00000
    128      -2.3338      2.00000
    129      -2.2980      2.00000
    130      -2.2730      2.00000
    131      -2.2438      2.00000
    132      -2.2126      2.00000
    133      -2.1744      2.00000
    134      -2.1124      2.00000
    135      -2.0780      2.00000
    136      -2.0482      2.00000
    137      -2.0128      2.00000
    138      -1.9909      2.00000
    139      -1.9609      2.00000
    140      -1.9289      2.00000
    141      -1.8614      2.00000
    142      -1.8005      2.00000
    143      -1.7547      2.00000
    144      -1.7386      2.00000
    145      -1.4825      2.00000
    146      -1.4484      2.00000
    147      -1.3473      2.00000
    148      -1.2883      2.00000
    149      -1.2334      2.00000
    150      -1.1691      2.00000
    151      -1.1344      2.00000
    152      -1.1051      2.00000
    153      -0.9561      2.00079
    154      -0.8918      2.01205
    155      -0.8307      2.05763
    156      -0.7745      2.02649
    157       3.5959      0.00000
    158       3.6411      0.00000
    159       3.7022      0.00000
    160       3.7620      0.00000
    161       3.8256      0.00000
    162       3.8778      0.00000
    163       3.9056      0.00000
    164       3.9493      0.00000
    165       4.1316      0.00000
    166       4.2148      0.00000
    167       4.2656      0.00000
    168       4.3323      0.00000
    169       5.0676      0.00000
    170       5.4347      0.00000
    171       5.5032      0.00000
    172       5.7118      0.00000
    173       5.8459      0.00000
    174       5.9910      0.00000
    175       6.0466      0.00000
    176       6.1658      0.00000
    177       6.3455      0.00000
    178       6.3967      0.00000
    179       6.4600      0.00000
    180       6.6038      0.00000
    181       7.0550      0.00000
    182       7.1065      0.00000
    183       7.2681      0.00000
    184       7.3402      0.00000
    185       7.6647      0.00000
    186       7.7627      0.00000
    187       7.8531      0.00000
    188       7.9512      0.00000
    189       8.0365      0.00000
    190       8.0699      0.00000
    191       8.1402      0.00000
    192       8.2211      0.00000
    193       8.3410      0.00000
    194       8.3693      0.00000
    195       8.4281      0.00000
    196       8.4789      0.00000
    197       8.6121      0.00000
    198       8.6653      0.00000
    199       8.8273      0.00000
    200       8.9435      0.00000
    201       9.0515      0.00000
    202       9.1139      0.00000
    203       9.1676      0.00000
    204       9.2747      0.00000
    205       9.3032      0.00000
    206       9.4123      0.00000
    207       9.5112      0.00000
    208       9.5721      0.00000
    209       9.6612      0.00000
    210       9.7462      0.00000
    211       9.8152      0.00000
    212       9.8993      0.00000
    213       9.9878      0.00000
    214      10.0328      0.00000
    215      10.1089      0.00000
    216      10.1507      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0394      2.00000
      2     -22.0122      2.00000
      3     -21.9332      2.00000
      4     -21.9311      2.00000
      5     -21.9006      2.00000
      6     -21.8948      2.00000
      7     -21.8344      2.00000
      8     -21.8246      2.00000
      9     -21.8075      2.00000
     10     -21.8000      2.00000
     11     -21.7890      2.00000
     12     -21.7752      2.00000
     13     -20.0368      2.00000
     14     -20.0333      2.00000
     15     -20.0323      2.00000
     16     -20.0315      2.00000
     17     -19.8134      2.00000
     18     -19.7785      2.00000
     19     -19.6556      2.00000
     20     -19.6466      2.00000
     21     -19.6375      2.00000
     22     -19.6332      2.00000
     23     -19.5354      2.00000
     24     -19.5324      2.00000
     25     -19.4989      2.00000
     26     -19.4783      2.00000
     27     -19.4730      2.00000
     28     -19.4716      2.00000
     29     -14.4678      2.00000
     30     -14.4664      2.00000
     31     -14.4637      2.00000
     32     -14.4625      2.00000
     33      -9.8446      2.00000
     34      -9.7945      2.00000
     35      -9.7741      2.00000
     36      -9.7054      2.00000
     37      -9.6742      2.00000
     38      -9.6374      2.00000
     39      -9.5735      2.00000
     40      -9.5263      2.00000
     41      -9.4217      2.00000
     42      -9.2921      2.00000
     43      -9.2448      2.00000
     44      -9.2034      2.00000
     45      -8.7070      2.00000
     46      -8.6963      2.00000
     47      -8.5779      2.00000
     48      -8.5746      2.00000
     49      -8.4448      2.00000
     50      -8.4292      2.00000
     51      -8.2642      2.00000
     52      -8.2585      2.00000
     53      -8.2121      2.00000
     54      -8.1837      2.00000
     55      -8.0542      2.00000
     56      -7.9382      2.00000
     57      -7.5542      2.00000
     58      -7.5181      2.00000
     59      -7.4891      2.00000
     60      -7.4620      2.00000
     61      -7.4231      2.00000
     62      -7.3795      2.00000
     63      -7.3592      2.00000
     64      -7.3429      2.00000
     65      -7.1020      2.00000
     66      -7.0998      2.00000
     67      -7.0729      2.00000
     68      -7.0376      2.00000
     69      -6.7312      2.00000
     70      -6.6747      2.00000
     71      -6.6705      2.00000
     72      -6.6218      2.00000
     73      -6.5955      2.00000
     74      -6.5837      2.00000
     75      -6.4889      2.00000
     76      -6.4867      2.00000
     77      -6.3050      2.00000
     78      -6.3007      2.00000
     79      -6.2250      2.00000
     80      -6.2184      2.00000
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     84      -5.7511      2.00000
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    117      -3.4911      2.00000
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    120      -2.9919      2.00000
    121      -2.6184      2.00000
    122      -2.6124      2.00000
    123      -2.5433      2.00000
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    126      -2.4231      2.00000
    127      -2.4094      2.00000
    128      -2.3029      2.00000
    129      -2.3019      2.00000
    130      -2.2639      2.00000
    131      -2.2494      2.00000
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    133      -2.1838      2.00000
    134      -2.1643      2.00000
    135      -2.1169      2.00000
    136      -2.1045      2.00000
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    138      -2.0163      2.00000
    139      -1.9463      2.00000
    140      -1.9211      2.00000
    141      -1.8354      2.00000
    142      -1.8177      2.00000
    143      -1.7747      2.00000
    144      -1.7217      2.00000
    145      -1.4767      2.00000
    146      -1.4473      2.00000
    147      -1.2748      2.00000
    148      -1.2672      2.00000
    149      -1.1784      2.00000
    150      -1.1456      2.00000
    151      -1.0649      2.00000
    152      -1.0285      2.00001
    153      -1.0068      2.00005
    154      -0.8851      2.01514
    155      -0.8640      2.02837
    156      -0.8230      2.06382
    157       3.5487      0.00000
    158       3.5731      0.00000
    159       3.7226      0.00000
    160       3.7604      0.00000
    161       3.8025      0.00000
    162       3.8616      0.00000
    163       3.9244      0.00000
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    165       4.1981      0.00000
    166       4.2073      0.00000
    167       4.2909      0.00000
    168       4.3691      0.00000
    169       4.9102      0.00000
    170       5.3492      0.00000
    171       5.5832      0.00000
    172       5.7679      0.00000
    173       6.0281      0.00000
    174       6.1441      0.00000
    175       6.1571      0.00000
    176       6.3170      0.00000
    177       6.3356      0.00000
    178       6.4102      0.00000
    179       6.5723      0.00000
    180       6.7104      0.00000
    181       6.9491      0.00000
    182       6.9755      0.00000
    183       7.1221      0.00000
    184       7.1964      0.00000
    185       7.6628      0.00000
    186       7.6816      0.00000
    187       7.8117      0.00000
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    198       8.6671      0.00000
    199       8.8129      0.00000
    200       8.8991      0.00000
    201       8.9011      0.00000
    202       9.0845      0.00000
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    204       9.2045      0.00000
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    206       9.4715      0.00000
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    211       9.8841      0.00000
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    213       9.9903      0.00000
    214      10.0890      0.00000
    215      10.1245      0.00000
    216      10.2169      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0176      2.00000
      2     -21.9941      2.00000
      3     -21.9665      2.00000
      4     -21.9526      2.00000
      5     -21.8793      2.00000
      6     -21.8766      2.00000
      7     -21.8448      2.00000
      8     -21.8359      2.00000
      9     -21.8136      2.00000
     10     -21.8029      2.00000
     11     -21.7866      2.00000
     12     -21.7765      2.00000
     13     -20.0357      2.00000
     14     -20.0336      2.00000
     15     -20.0324      2.00000
     16     -20.0316      2.00000
     17     -19.7785      2.00000
     18     -19.7496      2.00000
     19     -19.7004      2.00000
     20     -19.6828      2.00000
     21     -19.6032      2.00000
     22     -19.6016      2.00000
     23     -19.5484      2.00000
     24     -19.5453      2.00000
     25     -19.5059      2.00000
     26     -19.5017      2.00000
     27     -19.4692      2.00000
     28     -19.4642      2.00000
     29     -14.4668      2.00000
     30     -14.4653      2.00000
     31     -14.4645      2.00000
     32     -14.4633      2.00000
     33      -9.8348      2.00000
     34      -9.8054      2.00000
     35      -9.7558      2.00000
     36      -9.7149      2.00000
     37      -9.6380      2.00000
     38      -9.6256      2.00000
     39      -9.5852      2.00000
     40      -9.5590      2.00000
     41      -9.3845      2.00000
     42      -9.2985      2.00000
     43      -9.2663      2.00000
     44      -9.2194      2.00000
     45      -8.7179      2.00000
     46      -8.7056      2.00000
     47      -8.5845      2.00000
     48      -8.5756      2.00000
     49      -8.4114      2.00000
     50      -8.3600      2.00000
     51      -8.3025      2.00000
     52      -8.2772      2.00000
     53      -8.2107      2.00000
     54      -8.1352      2.00000
     55      -8.1135      2.00000
     56      -7.9868      2.00000
     57      -7.5384      2.00000
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     59      -7.4929      2.00000
     60      -7.4704      2.00000
     61      -7.3986      2.00000
     62      -7.3759      2.00000
     63      -7.3637      2.00000
     64      -7.3450      2.00000
     65      -7.0979      2.00000
     66      -7.0915      2.00000
     67      -7.0755      2.00000
     68      -7.0475      2.00000
     69      -6.7525      2.00000
     70      -6.6885      2.00000
     71      -6.6774      2.00000
     72      -6.6446      2.00000
     73      -6.5743      2.00000
     74      -6.5539      2.00000
     75      -6.4765      2.00000
     76      -6.4294      2.00000
     77      -6.3222      2.00000
     78      -6.3096      2.00000
     79      -6.2451      2.00000
     80      -6.2018      2.00000
     81      -5.9889      2.00000
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     83      -5.8113      2.00000
     84      -5.7782      2.00000
     85      -5.6413      2.00000
     86      -5.6083      2.00000
     87      -5.5741      2.00000
     88      -5.5399      2.00000
     89      -5.5036      2.00000
     90      -5.4848      2.00000
     91      -5.4170      2.00000
     92      -5.3660      2.00000
     93      -5.2241      2.00000
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     95      -5.1198      2.00000
     96      -5.1052      2.00000
     97      -4.8885      2.00000
     98      -4.8304      2.00000
     99      -4.7757      2.00000
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    153      -0.9561      2.00079
    154      -0.8922      2.01191
    155      -0.8304      2.05792
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    157       3.5958      0.00000
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    190       8.0697      0.00000
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    192       8.2203      0.00000
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    203       9.1684      0.00000
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    209       9.6621      0.00000
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    211       9.8143      0.00000
    212       9.8993      0.00000
    213       9.9869      0.00000
    214      10.0336      0.00000
    215      10.1090      0.00000
    216      10.1509      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0175      2.00000
      2     -21.9944      2.00000
      3     -21.9662      2.00000
      4     -21.9529      2.00000
      5     -21.8782      2.00000
      6     -21.8772      2.00000
      7     -21.8453      2.00000
      8     -21.8363      2.00000
      9     -21.8135      2.00000
     10     -21.8024      2.00000
     11     -21.7858      2.00000
     12     -21.7774      2.00000
     13     -20.0356      2.00000
     14     -20.0338      2.00000
     15     -20.0322      2.00000
     16     -20.0316      2.00000
     17     -19.7785      2.00000
     18     -19.7498      2.00000
     19     -19.6999      2.00000
     20     -19.6832      2.00000
     21     -19.6031      2.00000
     22     -19.6015      2.00000
     23     -19.5487      2.00000
     24     -19.5454      2.00000
     25     -19.5067      2.00000
     26     -19.5007      2.00000
     27     -19.4689      2.00000
     28     -19.4646      2.00000
     29     -14.4668      2.00000
     30     -14.4653      2.00000
     31     -14.4645      2.00000
     32     -14.4633      2.00000
     33      -9.8346      2.00000
     34      -9.8055      2.00000
     35      -9.7560      2.00000
     36      -9.7147      2.00000
     37      -9.6378      2.00000
     38      -9.6258      2.00000
     39      -9.5853      2.00000
     40      -9.5591      2.00000
     41      -9.3843      2.00000
     42      -9.2989      2.00000
     43      -9.2658      2.00000
     44      -9.2197      2.00000
     45      -8.7172      2.00000
     46      -8.7062      2.00000
     47      -8.5840      2.00000
     48      -8.5762      2.00000
     49      -8.4115      2.00000
     50      -8.3598      2.00000
     51      -8.3028      2.00000
     52      -8.2771      2.00000
     53      -8.2109      2.00000
     54      -8.1347      2.00000
     55      -8.1134      2.00000
     56      -7.9871      2.00000
     57      -7.5386      2.00000
     58      -7.5193      2.00000
     59      -7.4932      2.00000
     60      -7.4700      2.00000
     61      -7.3989      2.00000
     62      -7.3759      2.00000
     63      -7.3633      2.00000
     64      -7.3449      2.00000
     65      -7.0977      2.00000
     66      -7.0905      2.00000
     67      -7.0767      2.00000
     68      -7.0473      2.00000
     69      -6.7524      2.00000
     70      -6.6880      2.00000
     71      -6.6780      2.00000
     72      -6.6445      2.00000
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     75      -6.4766      2.00000
     76      -6.4297      2.00000
     77      -6.3221      2.00000
     78      -6.3086      2.00000
     79      -6.2455      2.00000
     80      -6.2020      2.00000
     81      -5.9890      2.00000
     82      -5.9268      2.00000
     83      -5.8108      2.00000
     84      -5.7786      2.00000
     85      -5.6408      2.00000
     86      -5.6087      2.00000
     87      -5.5743      2.00000
     88      -5.5397      2.00000
     89      -5.5038      2.00000
     90      -5.4850      2.00000
     91      -5.4171      2.00000
     92      -5.3655      2.00000
     93      -5.2239      2.00000
     94      -5.1650      2.00000
     95      -5.1195      2.00000
     96      -5.1061      2.00000
     97      -4.8882      2.00000
     98      -4.8302      2.00000
     99      -4.7763      2.00000
    100      -4.7386      2.00000
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    106      -4.5140      2.00000
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    157       3.5961      0.00000
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    160       3.7622      0.00000
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    169       5.0674      0.00000
    170       5.4354      0.00000
    171       5.5028      0.00000
    172       5.7119      0.00000
    173       5.8466      0.00000
    174       5.9909      0.00000
    175       6.0470      0.00000
    176       6.1647      0.00000
    177       6.3448      0.00000
    178       6.3963      0.00000
    179       6.4617      0.00000
    180       6.6036      0.00000
    181       7.0561      0.00000
    182       7.1048      0.00000
    183       7.2679      0.00000
    184       7.3400      0.00000
    185       7.6639      0.00000
    186       7.7638      0.00000
    187       7.8532      0.00000
    188       7.9513      0.00000
    189       8.0363      0.00000
    190       8.0696      0.00000
    191       8.1410      0.00000
    192       8.2209      0.00000
    193       8.3412      0.00000
    194       8.3692      0.00000
    195       8.4279      0.00000
    196       8.4790      0.00000
    197       8.6125      0.00000
    198       8.6647      0.00000
    199       8.8269      0.00000
    200       8.9436      0.00000
    201       9.0516      0.00000
    202       9.1146      0.00000
    203       9.1676      0.00000
    204       9.2746      0.00000
    205       9.3035      0.00000
    206       9.4123      0.00000
    207       9.5100      0.00000
    208       9.5723      0.00000
    209       9.6627      0.00000
    210       9.7470      0.00000
    211       9.8144      0.00000
    212       9.8997      0.00000
    213       9.9860      0.00000
    214      10.0334      0.00000
    215      10.1083      0.00000
    216      10.1507      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.132
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.564   0.000   5.135
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.705   0.000   2.579
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.081   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.944 131.268  39.663 249.875

    CHARGE:  cpu time    0.06: real time    0.07
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.77
    STRESS:  cpu time    7.55: real time    7.56
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.56276 -2965.30957 -3818.17292     1.36652     0.89950     0.93647
  Hartree  3196.21842  3661.01307  3275.39004     0.91011     0.39122     0.34161
  E(xc)   -1437.41082 -1435.01106 -1436.88566     0.00114     0.00091     0.00160
  Local   -3194.13272 -4499.79932 -3310.59532    -2.24984    -1.21190    -1.21331
  n-local  -948.36775  -979.43162  -965.30261    -0.01299    -0.01379    -0.01543
  augment   313.69990   319.29733   317.86385     0.00074     0.00017    -0.00286
  Kinetic  5261.26285  5254.25461  5293.41421    -0.03521    -0.02335    -0.06955
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.90085     0.20718     0.90534    -0.01952     0.04276    -0.02148
  in kB       1.88880     0.43439     1.89822    -0.04092     0.08965    -0.04504
  external pressure =        1.41 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.187E-02 -.123E-03 -.138E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.505E-03 0.297E-03 0.113E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.790E-03 -.206E-03 -.128E-02
   -.100E+03 -.910E+02 -.114E+03   0.884E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.347E-04 0.396E-03 0.105E-02
   0.833E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   -.165E-03 -.791E-04 -.949E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.869E-03 0.239E-03 0.116E-02
   0.834E+02 0.987E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.746E+01 -.117E+02   0.529E-03 -.797E-03 -.167E-02
   -.833E+02 -.986E+02 -.105E+03   0.122E+03 0.911E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.865E-03 0.112E-04 0.147E-02
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.832E-03 0.907E-03 -.152E-02
   0.759E+02 0.890E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.302E-03 0.163E-03 0.129E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.775E-03 -.118E-04 -.510E-03
   0.757E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.441E-03 -.248E-03 0.441E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.258E-03 0.905E-05 -.705E-03
   0.641E+02 0.752E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.106E-02 0.467E-03 0.877E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.957E-03 0.228E-03 -.120E-02
   0.640E+02 -.754E+02 0.128E+03   -.470E+02 0.108E+03 -.147E+03   -.169E+02 -.327E+02 0.194E+02   -.104E-02 0.262E-04 0.710E-03
   -.817E+02 -.160E+03 -.458E+01   0.910E+02 0.183E+03 -.289E+02   -.933E+01 -.228E+02 0.335E+02   0.145E-03 -.273E-03 0.466E-02
   0.820E+02 0.160E+03 -.482E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.900E-03 -.143E-03 0.204E-02
   -.820E+02 0.160E+03 -.486E+01   0.914E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.370E-03 -.266E-03 -.100E-02
   0.819E+02 -.160E+03 -.485E+01   -.912E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.895E-03 0.427E-04 0.121E-02
   0.890E+01 -.161E+03 0.300E+01   -.185E+02 0.186E+03 0.311E+02   0.952E+01 -.245E+02 -.340E+02   0.586E-02 0.139E-03 -.999E-04
   -.994E+01 0.161E+03 0.414E+01   0.198E+02 -.185E+03 0.297E+02   -.984E+01 0.245E+02 -.339E+02   -.686E-03 -.568E-04 -.107E-02
   0.981E+01 0.161E+03 0.414E+01   -.197E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.339E+02   0.112E-02 0.146E-03 -.260E-03
   -.997E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   0.442E-03 -.790E-04 -.105E-03
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   -.612E-03 -.232E-03 -.812E-03
   0.587E+02 -.812E+02 0.409E+02   -.631E+02 0.861E+02 -.449E+02   0.439E+01 -.494E+01 0.395E+01   0.379E-03 -.143E-03 0.109E-02
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.635E-03 -.274E-03 -.850E-03
   0.587E+02 0.812E+02 0.411E+02   -.631E+02 -.861E+02 -.451E+02   0.439E+01 0.493E+01 0.395E+01   -.268E-03 0.244E-03 0.755E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   -.637E-03 0.293E-03 -.669E-03
   -.425E+02 -.387E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.301E+01 -.343E+01 -.637E+01   0.223E-03 -.168E-03 0.597E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.984E+02   0.301E+01 -.343E+01 -.637E+01   0.639E-03 0.192E-03 -.651E-03
   -.425E+02 0.387E+02 -.921E+02   0.455E+02 -.422E+02 0.984E+02   -.300E+01 0.343E+01 -.637E+01   -.350E-03 -.130E-03 0.493E-03
   -.260E+02 0.111E+03 -.396E+01   0.263E+02 -.118E+03 0.374E+01   -.241E+00 0.776E+01 0.169E+00   0.634E-03 0.112E-02 -.101E-02
   0.271E+02 -.110E+03 -.467E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   -.560E-03 -.283E-03 0.715E-04
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.289E+00 -.777E+01 0.151E+00   0.376E-03 -.161E-03 -.561E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   0.363E-03 0.148E-03 0.445E-03
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.135E-03 -.102E-03 -.207E-03
   0.327E+02 -.361E+02 0.224E+02   -.358E+02 0.398E+02 -.253E+02   0.316E+01 -.372E+01 0.292E+01   0.235E-04 -.117E-04 0.308E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.147E-03 -.659E-05 -.169E-03
   0.326E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.238E-04 0.406E-05 0.114E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.187E-03 0.776E-04 -.200E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.735E-04 -.772E-04 0.228E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.504E+02   0.222E+01 -.247E+01 -.466E+01   0.199E-03 0.706E-04 -.259E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.504E+02   -.222E+01 0.247E+01 -.466E+01   -.818E-04 -.252E-04 0.202E-03
   -.704E+01 0.548E+02 -.728E+00   0.734E+01 -.605E+02 0.625E+00   -.315E+00 0.569E+01 0.935E-01   0.415E-04 0.259E-04 -.145E-03
   0.710E+01 -.548E+02 -.742E+00   -.741E+01 0.604E+02 0.645E+00   0.312E+00 -.569E+01 0.945E-01   -.139E-03 -.606E-04 0.122E-03
   -.710E+01 -.548E+02 -.745E+00   0.741E+01 0.604E+02 0.647E+00   -.312E+00 -.569E+01 0.946E-01   0.749E-04 -.139E-04 -.887E-04
   0.709E+01 0.548E+02 -.745E+00   -.740E+01 -.604E+02 0.647E+00   0.312E+00 0.569E+01 0.946E-01   0.115E-03 0.484E-04 0.173E-03
   -.118E+02 -.278E+02 0.234E+02   0.123E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.389E-04 0.655E-04 -.177E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.162E-03 -.775E-04 0.193E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.337E+02 -.260E+02   -.510E+00 0.593E+01 0.257E+01   -.565E-04 0.916E-04 -.271E-03
   0.117E+02 -.278E+02 0.234E+02   -.123E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.118E-03 0.425E-04 0.183E-03
   0.359E+01 0.243E+02 0.305E+02   -.286E+01 -.290E+02 -.352E+02   -.728E+00 0.464E+01 0.479E+01   0.840E-05 0.163E-04 -.156E-03
   -.361E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.352E+02   0.728E+00 -.464E+01 0.479E+01   0.186E-03 -.356E-04 0.253E-03
   0.361E+01 -.243E+02 0.305E+02   -.289E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.934E-05 -.856E-04 -.294E-03
   -.360E+01 0.243E+02 0.305E+02   0.287E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.159E-03 0.127E-04 0.232E-03
   -.389E+02 0.785E+00 -.191E+02   0.437E+02 -.178E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.889E-04 0.832E-05 -.290E-04
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.958E-04 0.250E-05 0.160E-03
   -.389E+02 -.819E+00 -.191E+02   0.436E+02 0.181E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.625E-04 0.390E-04 -.148E-03
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.863E-04 -.260E-04 0.101E-03
   0.219E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.308E-03 -.251E-06 -.113E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.409E-04 -.711E-05 0.220E-04
   0.220E+02 0.367E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.321E-03 0.106E-03 -.863E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.560E-04 -.774E-04 0.358E-07
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.434E+00 0.528E+01 -.467E+01   0.279E-03 -.601E-04 -.231E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.591E-04 0.455E-04 0.621E-04
   0.157E+02 -.323E+02 -.305E+02   -.153E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.242E-03 -.474E-04 0.120E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.687E-04 0.280E-04 0.182E-04
   -.512E+02 0.329E+00 0.463E+02   0.562E+02 0.131E+00 -.493E+02   -.494E+01 -.465E+00 0.294E+01   0.299E-03 0.144E-03 -.660E-03
   0.511E+02 -.345E+00 0.463E+02   -.560E+02 -.115E+00 -.493E+02   0.495E+01 0.465E+00 0.294E+01   0.723E-03 -.186E-03 0.966E-03
   -.510E+02 -.401E+00 0.464E+02   0.560E+02 -.656E-01 -.493E+02   -.495E+01 0.473E+00 0.294E+01   -.450E-03 -.139E-03 -.101E-02
   0.511E+02 0.350E+00 0.464E+02   -.561E+02 0.111E+00 -.493E+02   0.495E+01 -.467E+00 0.294E+01   -.490E-03 0.115E-05 0.851E-03
   0.140E+03 0.201E+02 0.406E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.128E-02 -.787E-04 -.653E-03
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.407E-03 0.355E-04 0.455E-03
   0.140E+03 -.200E+02 0.401E+01   -.168E+03 0.250E+02 -.196E+02   0.275E+02 -.498E+01 0.156E+02   -.104E-02 -.106E-03 -.733E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.286E-03 -.231E-04 0.651E-03
   -.309E+02 0.557E+01 -.106E+01   0.303E+02 -.570E+01 0.968E+00   0.642E+00 0.136E+00 0.102E+00   -.104E-02 -.833E-03 -.571E-02
   0.317E+02 -.580E+01 -.675E+00   -.311E+02 0.594E+01 0.579E+00   -.662E+00 -.135E+00 0.893E-01   -.182E-02 0.725E-04 0.352E-02
   -.310E+02 -.555E+01 -.112E+01   0.304E+02 0.569E+01 0.998E+00   0.642E+00 -.145E+00 0.117E+00   0.115E-02 -.775E-03 -.187E-02
   0.309E+02 0.553E+01 -.113E+01   -.302E+02 -.568E+01 0.101E+01   -.637E+00 0.148E+00 0.114E+00   0.309E-02 0.898E-03 0.163E-02
 -----------------------------------------------------------------------------------------------
   0.271E+00 0.787E-01 -.867E+02   -.266E-12 -.295E-12 0.167E-12   -.283E+00 -.781E-01 0.865E+02   0.961E-02 0.374E-03 0.634E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.009410     -0.000492      0.001779
      5.85174      4.41008      7.77832         0.008947     -0.000348      0.004624
      7.23227      0.58482      2.05292        -0.008037     -0.000862      0.002923
      1.49040      7.06570      7.77832         0.009282     -0.000593      0.002077
      1.17849      1.78907      2.03720        -0.002776      0.006228      0.002506
      7.54419      5.86146      7.76259         0.003291     -0.006277      0.002870
      5.53982      2.03619      2.03720        -0.001327     -0.007295      0.002828
      3.18285      5.61433      7.76259         0.004294      0.004402     -0.001290
      3.88750      5.58035      0.47905        -0.002796      0.001979     -0.002279
      4.83517      2.07017      6.20445        -0.000029     -0.001518     -0.001291
      8.24884      5.89543      0.47905        -0.000621     -0.001102     -0.001090
      0.47384      1.75509      6.20445         0.003909      0.002689     -0.001372
      2.19921      7.04183      0.44383         0.002517      0.000277     -0.001141
      6.52346      0.60869      6.16923        -0.003160      0.000779     -0.000738
      6.56055      4.43396      0.44383         0.003615      0.000370     -0.000808
      2.16213      3.21657      6.16923         0.001642      0.004369     -0.004002
      4.95944      4.93485      3.06032        -0.004505     -0.003707     -0.030422
      3.76324      2.71567      8.78572        -0.002225      0.004166     -0.007106
      0.59810      6.54093      3.06032         0.002289      0.004431     -0.005582
      8.12457      1.10959      8.78572        -0.001790     -0.004397     -0.006336
      4.40750      4.87738      5.22096        -0.051989      0.033653      0.093153
      4.32268      2.77314     10.94636        -0.000032      0.006229      0.002088
      0.03866      6.59841      5.22096         0.000459      0.006244      0.003218
      8.68401      1.05212     10.94636         0.000144     -0.006253      0.001614
      2.37244      2.12406      1.73943         0.015337     -0.015760     -0.014227
      6.35023      5.52646      7.46483        -0.015856      0.016215     -0.013426
      6.73378      1.70120      1.73943         0.014087      0.016979     -0.013999
      1.98889      5.94933      7.46483        -0.016649     -0.014316     -0.013853
      2.81168      6.04831      0.95156        -0.004253     -0.008027      0.013088
      5.91099      1.60222      6.67695         0.005907      0.007282      0.013103
      7.17302      5.42748      0.95156        -0.006170      0.007036      0.013614
      1.54966      2.22304      6.67695         0.003664     -0.009963      0.013869
      4.70718      4.30298      4.13649         0.059111     -0.025123     -0.055246
      4.01549      3.34754      9.86189         0.001147     -0.014356      0.006319
      0.34584      7.17281      4.13649        -0.001059     -0.014554      0.005043
      8.37683      0.47772      9.86189         0.000847      0.014371      0.005493
      2.98832      1.39735      1.17067        -0.000958      0.002185      0.001030
      5.73435      6.25318      6.89606         0.001705     -0.002539      0.001704
      7.34966      2.42791      1.17067        -0.000972     -0.002193      0.001083
      1.37301      5.22261      6.89606         0.000727      0.002210      0.001106
      2.37727      5.57205      1.85315         0.000377      0.001027     -0.000556
      6.34540      2.07847      7.57855        -0.000338     -0.001048     -0.000519
      6.73861      5.90374      1.85315         0.000133     -0.001327     -0.000432
      1.98406      1.74679      7.57855        -0.000123      0.001353     -0.000568
      4.76269      3.19589      4.11436        -0.012758     -0.002450     -0.007842
      3.95998      4.45464      9.83976         0.000271     -0.000975     -0.001142
      0.40136      0.62937      4.11436        -0.000241     -0.000930     -0.001275
      8.32132      7.02115      9.83976         0.000180      0.000927     -0.001250
      0.71609      4.85159      3.46300        -0.000948      0.002506      0.001160
      8.00658      2.79893      9.18840         0.000735     -0.002317      0.001474
      5.07743      6.62420      3.46300         0.000248     -0.005023      0.001312
      3.64524      1.02633      9.18840         0.000812      0.002409      0.001476
      0.74117      3.15247      3.13074        -0.002632      0.007402      0.007623
      7.98150      4.49805      8.85614         0.002683     -0.007403      0.007726
      5.10251      0.67279      3.13074        -0.003143     -0.006990      0.007914
      3.62016      6.97773      8.85614         0.003100      0.008052      0.008338
      1.38574      3.72703      4.60455        -0.003482      0.002322     -0.007566
      7.33694      3.92350     10.32994         0.002670     -0.002654     -0.006822
      5.74708      0.09823      4.60455        -0.002865     -0.003088     -0.006727
      2.97560      7.55229     10.32994         0.002669      0.002643     -0.006790
      7.95018      4.68042      4.99747         0.002922     -0.003859     -0.001696
      0.77249      2.97011     10.72287        -0.003583      0.003843     -0.001530
      3.58884      6.79537      4.99747         0.004224      0.007106     -0.001098
      5.13383      0.85515     10.72287        -0.003639     -0.003828     -0.001562
      8.13240      3.03149      5.17369        -0.000794      0.006912     -0.003998
      0.59027      4.61903     10.89909         0.000682     -0.006758     -0.003790
      3.77106      0.79377      5.17369        -0.000618     -0.006941     -0.003001
      4.95161      6.85675     10.89909         0.000627      0.006669     -0.003778
      0.63090      3.88174      3.88237         0.009474     -0.005378     -0.000981
      8.09177      3.76879      9.60776        -0.009177      0.005182     -0.001377
      4.99224      7.59405      3.88237         0.009300      0.006785     -0.002107
      3.73043      0.05648      9.60776        -0.009270     -0.005561     -0.001370
      8.04581      3.79255      4.47702        -0.010228     -0.004224      0.003325
      0.67686      3.85797     10.20242         0.010617      0.004126      0.003434
      3.68447      0.03271      4.47702        -0.009900      0.000952      0.003497
      5.03820      7.61781     10.20242         0.010794     -0.004150      0.002999
      4.72373      3.82033      1.26521         0.000801      0.002660      0.001600
      3.99894      3.83020      6.99060         0.003454      0.000309     -0.001782
      0.36239      0.00493      1.26521         0.000492     -0.000625     -0.001979
      8.36028      7.64559      6.99060        -0.001832     -0.000071     -0.001265
 -----------------------------------------------------------------------------------
    total drift:                               -0.002686      0.001028     -0.159564


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62172445 eV

  energy  without entropy=     -482.63894858  energy(sigma->0) =     -482.62746583

 d Force = 0.1046623E-02[-0.618E-03, 0.271E-02]  d Energy = 0.1036780E-02 0.984E-05
 d Force =-0.3436186E+00[-0.356E+00,-0.332E+00]  d Ewald  =-0.3436181E+00-0.493E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  22/ 66
  Displacement:        1/  2
  Total:              43/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   47.02: real time   51.15


----------------------------------------- Iteration   45(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.79: real time    4.79
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.89: real time    4.89

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.2884244E-04  (-0.8898380E-01)
 number of electron     312.0020611 magnetization 
 augmentation part       51.5857286 magnetization 

 Broyden mixing:
  rms(total) = 0.14990E-01    rms(broyden)= 0.14900E-01
  rms(prec ) = 0.17200E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.25930830
  -Hartree energ DENC   =    -10132.56648484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33413571
  PAW double counting   =     28143.65565999   -28904.79515964
  entropy T*S    EENTRO =         0.01726165
  eigenvalues    EBANDS =     -2544.39699879
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62169574 eV

  energy without entropy =     -482.63895739  energy(sigma->0) =     -482.62744962


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   45(   2)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.44: real time    5.45
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.52: real time    5.54

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.1459794E-03  (-0.5700120E-03)
 number of electron     312.0020610 magnetization 
 augmentation part       51.5860787 magnetization 

 Broyden mixing:
  rms(total) = 0.84900E-02    rms(broyden)= 0.84814E-02
  rms(prec ) = 0.97482E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7101
  1.7101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.25930830
  -Hartree energ DENC   =    -10132.45034216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32707019
  PAW double counting   =     28142.00260043   -28903.14599861
  entropy T*S    EENTRO =         0.01724604
  eigenvalues    EBANDS =     -2544.50230779
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62184172 eV

  energy without entropy =     -482.63908775  energy(sigma->0) =     -482.62759040


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   45(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.65: real time    5.65
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.72: real time    5.74

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.1226112E-03  (-0.4117203E-04)
 number of electron     312.0020610 magnetization 
 augmentation part       51.5860560 magnetization 

 Broyden mixing:
  rms(total) = 0.19727E-02    rms(broyden)= 0.19690E-02
  rms(prec ) = 0.22070E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4997
  1.0037  1.9957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.25930830
  -Hartree energ DENC   =    -10132.41665593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32546762
  PAW double counting   =     28140.64513156   -28901.78610292
  entropy T*S    EENTRO =         0.01724739
  eigenvalues    EBANDS =     -2544.53669701
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62171911 eV

  energy without entropy =     -482.63896650  energy(sigma->0) =     -482.62746824


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   45(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.36: real time    5.37
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.44: real time    5.46

 eigenvalue-minimisations  :  4488
 total energy-change (2. order) :-0.8753228E-05  (-0.9041531E-05)
 number of electron     312.0020610 magnetization 
 augmentation part       51.5861121 magnetization 

 Broyden mixing:
  rms(total) = 0.12163E-02    rms(broyden)= 0.12159E-02
  rms(prec ) = 0.13758E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4503
  1.1919  1.1919  1.9672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.25930830
  -Hartree energ DENC   =    -10132.41463036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32548588
  PAW double counting   =     28140.36579228   -28901.50588963
  entropy T*S    EENTRO =         0.01725333
  eigenvalues    EBANDS =     -2544.53962954
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62172786 eV

  energy without entropy =     -482.63898119  energy(sigma->0) =     -482.62747897


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   45(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.65: real time    5.65
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.69: real time    6.59

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) : 0.1268841E-06  (-0.6184433E-06)
 number of electron     312.0020610 magnetization 
 augmentation part       51.5861121 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.25930830
  -Hartree energ DENC   =    -10132.41538153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32558141
  PAW double counting   =     28140.17029692   -28901.31080875
  entropy T*S    EENTRO =         0.01725610
  eigenvalues    EBANDS =     -2544.53856207
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62172773 eV

  energy without entropy =     -482.63898384  energy(sigma->0) =     -482.62747977


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8696
   2-  1s   -505.8709
   3-  1s   -505.8694
   4-  1s   -505.8684
   5-  1s   -506.0270
   6-  1s   -506.0281
   7-  1s   -506.0274
   8-  1s   -506.0251
   9-  1s   -506.0326
  10-  1s   -506.0323
  11-  1s   -506.0321
  12-  1s   -506.0310
  13-  1s   -506.1470
  14-  1s   -506.1474
  15-  1s   -506.1474
  16-  1s   -506.1444
  17-  1s   -505.9818
  18-  1s   -505.9741
  19-  1s   -505.9739
  20-  1s   -505.9739
  21-  1s   -505.9185
  22-  1s   -505.9167
  23-  1s   -505.9161
  24-  1s   -505.9163
  25-  1s   -267.2576
  26-  1s   -267.2588
  27-  1s   -267.2576
  28-  1s   -267.2558
  29-  1s   -267.3745
  30-  1s   -267.3743
  31-  1s   -267.3746
  32-  1s   -267.3721
  33-  1s   -267.2841
  34-  1s   -267.2750
  35-  1s   -267.2748
  36-  1s   -267.2750
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3140
  70-  1s   -378.3145
  71-  1s   -378.3150
  72-  1s   -378.3141
  73-  1s   -376.6143
  74-  1s   -376.6139
  75-  1s   -376.6115
  76-  1s   -376.6140
  77-  1s  -9518.5448  2s  -1151.9888  2p   -997.6391  3s   -123.5733  3p    -77.7707
     
  78-  1s  -9518.5415  2s  -1151.9857  2p   -997.6359  3s   -123.5699  3p    -77.7672
     
  79-  1s  -9518.5424  2s  -1151.9865  2p   -997.6367  3s   -123.5711  3p    -77.7685
     
  80-  1s  -9518.5440  2s  -1151.9880  2p   -997.6383  3s   -123.5721  3p    -77.7695
     

 E-fermi :  -0.6833     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0691      2.00000
      2     -22.0257      2.00000
      3     -21.9417      2.00000
      4     -21.9395      2.00000
      5     -21.8681      2.00000
      6     -21.8671      2.00000
      7     -21.8332      2.00000
      8     -21.8204      2.00000
      9     -21.8059      2.00000
     10     -21.7901      2.00000
     11     -21.7844      2.00000
     12     -21.7652      2.00000
     13     -20.0413      2.00000
     14     -20.0342      2.00000
     15     -20.0314      2.00000
     16     -20.0308      2.00000
     17     -19.8455      2.00000
     18     -19.7949      2.00000
     19     -19.6584      2.00000
     20     -19.6540      2.00000
     21     -19.5992      2.00000
     22     -19.5809      2.00000
     23     -19.5551      2.00000
     24     -19.5412      2.00000
     25     -19.5173      2.00000
     26     -19.4679      2.00000
     27     -19.4671      2.00000
     28     -19.4651      2.00000
     29     -14.4691      2.00000
     30     -14.4680      2.00000
     31     -14.4614      2.00000
     32     -14.4606      2.00000
     33      -9.9373      2.00000
     34      -9.8833      2.00000
     35      -9.8640      2.00000
     36      -9.8056      2.00000
     37      -9.7415      2.00000
     38      -9.6713      2.00000
     39      -9.5968      2.00000
     40      -9.5917      2.00000
     41      -9.2703      2.00000
     42      -9.1525      2.00000
     43      -9.1307      2.00000
     44      -9.0396      2.00000
     45      -8.5985      2.00000
     46      -8.5970      2.00000
     47      -8.5922      2.00000
     48      -8.5711      2.00000
     49      -8.5226      2.00000
     50      -8.5218      2.00000
     51      -8.2618      2.00000
     52      -8.2450      2.00000
     53      -8.2317      2.00000
     54      -8.2246      2.00000
     55      -7.8147      2.00000
     56      -7.6448      2.00000
     57      -7.6278      2.00000
     58      -7.6090      2.00000
     59      -7.5379      2.00000
     60      -7.4424      2.00000
     61      -7.4296      2.00000
     62      -7.4197      2.00000
     63      -7.3513      2.00000
     64      -7.3355      2.00000
     65      -7.1525      2.00000
     66      -7.1364      2.00000
     67      -7.1293      2.00000
     68      -7.0484      2.00000
     69      -6.8058      2.00000
     70      -6.7699      2.00000
     71      -6.7394      2.00000
     72      -6.7292      2.00000
     73      -6.6528      2.00000
     74      -6.5498      2.00000
     75      -6.4864      2.00000
     76      -6.3979      2.00000
     77      -6.2658      2.00000
     78      -6.2069      2.00000
     79      -6.1102      2.00000
     80      -6.0827      2.00000
     81      -6.0533      2.00000
     82      -5.9077      2.00000
     83      -5.7570      2.00000
     84      -5.7158      2.00000
     85      -5.6814      2.00000
     86      -5.5973      2.00000
     87      -5.5752      2.00000
     88      -5.5553      2.00000
     89      -5.4950      2.00000
     90      -5.4483      2.00000
     91      -5.4176      2.00000
     92      -5.4020      2.00000
     93      -5.3009      2.00000
     94      -5.2335      2.00000
     95      -5.1418      2.00000
     96      -5.0652      2.00000
     97      -4.9865      2.00000
     98      -4.9595      2.00000
     99      -4.8246      2.00000
    100      -4.7696      2.00000
    101      -4.7548      2.00000
    102      -4.6331      2.00000
    103      -4.5851      2.00000
    104      -4.5691      2.00000
    105      -4.5179      2.00000
    106      -4.4819      2.00000
    107      -4.4393      2.00000
    108      -4.4190      2.00000
    109      -4.2606      2.00000
    110      -4.2430      2.00000
    111      -4.2036      2.00000
    112      -4.1350      2.00000
    113      -4.0986      2.00000
    114      -3.8960      2.00000
    115      -3.7724      2.00000
    116      -3.7673      2.00000
    117      -3.7465      2.00000
    118      -3.3501      2.00000
    119      -2.9819      2.00000
    120      -2.8445      2.00000
    121      -2.8103      2.00000
    122      -2.7223      2.00000
    123      -2.6721      2.00000
    124      -2.6623      2.00000
    125      -2.5902      2.00000
    126      -2.5051      2.00000
    127      -2.4766      2.00000
    128      -2.4440      2.00000
    129      -2.3617      2.00000
    130      -2.3135      2.00000
    131      -2.2927      2.00000
    132      -2.2894      2.00000
    133      -2.2028      2.00000
    134      -2.1678      2.00000
    135      -2.1078      2.00000
    136      -2.0875      2.00000
    137      -2.0761      2.00000
    138      -2.0566      2.00000
    139      -1.8708      2.00000
    140      -1.8647      2.00000
    141      -1.8268      2.00000
    142      -1.6533      2.00000
    143      -1.6413      2.00000
    144      -1.6306      2.00000
    145      -1.3524      2.00000
    146      -1.3063      2.00000
    147      -1.3059      2.00000
    148      -1.2424      2.00000
    149      -1.2415      2.00000
    150      -1.2141      2.00000
    151      -1.1645      2.00000
    152      -1.0573      2.00000
    153      -1.0273      2.00001
    154      -0.8158      2.06826
    155      -0.7469      1.87101
    156      -0.6971      1.23092
    157       3.5922      0.00000
    158       3.6312      0.00000
    159       3.6906      0.00000
    160       3.7628      0.00000
    161       3.7814      0.00000
    162       3.8872      0.00000
    163       4.0244      0.00000
    164       4.0733      0.00000
    165       4.1110      0.00000
    166       4.1237      0.00000
    167       4.2105      0.00000
    168       4.3898      0.00000
    169       4.6197      0.00000
    170       5.1045      0.00000
    171       5.7021      0.00000
    172       5.8616      0.00000
    173       6.0739      0.00000
    174       6.1393      0.00000
    175       6.3191      0.00000
    176       6.3987      0.00000
    177       6.5795      0.00000
    178       6.5966      0.00000
    179       6.7150      0.00000
    180       6.7674      0.00000
    181       6.8690      0.00000
    182       7.1128      0.00000
    183       7.1314      0.00000
    184       7.4115      0.00000
    185       7.4692      0.00000
    186       7.6085      0.00000
    187       7.7295      0.00000
    188       7.7428      0.00000
    189       7.8678      0.00000
    190       7.9223      0.00000
    191       8.0123      0.00000
    192       8.2312      0.00000
    193       8.2320      0.00000
    194       8.2647      0.00000
    195       8.3175      0.00000
    196       8.4378      0.00000
    197       8.5596      0.00000
    198       8.7082      0.00000
    199       8.7359      0.00000
    200       8.7643      0.00000
    201       8.9249      0.00000
    202       9.0865      0.00000
    203       9.2605      0.00000
    204       9.2755      0.00000
    205       9.2802      0.00000
    206       9.3796      0.00000
    207       9.4436      0.00000
    208       9.5960      0.00000
    209       9.7444      0.00000
    210       9.7471      0.00000
    211       9.7597      0.00000
    212       9.9049      0.00000
    213       9.9973      0.00000
    214      10.1730      0.00000
    215      10.1803      0.00000
    216      10.1925      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0428      2.00000
      2     -22.0046      2.00000
      3     -21.9825      2.00000
      4     -21.9602      2.00000
      5     -21.8558      2.00000
      6     -21.8531      2.00000
      7     -21.8350      2.00000
      8     -21.8275      2.00000
      9     -21.8052      2.00000
     10     -21.7988      2.00000
     11     -21.7808      2.00000
     12     -21.7695      2.00000
     13     -20.0385      2.00000
     14     -20.0339      2.00000
     15     -20.0332      2.00000
     16     -20.0314      2.00000
     17     -19.8035      2.00000
     18     -19.7600      2.00000
     19     -19.7126      2.00000
     20     -19.6907      2.00000
     21     -19.5781      2.00000
     22     -19.5602      2.00000
     23     -19.5494      2.00000
     24     -19.5407      2.00000
     25     -19.5145      2.00000
     26     -19.4888      2.00000
     27     -19.4732      2.00000
     28     -19.4709      2.00000
     29     -14.4671      2.00000
     30     -14.4660      2.00000
     31     -14.4633      2.00000
     32     -14.4622      2.00000
     33      -9.9212      2.00000
     34      -9.8913      2.00000
     35      -9.8387      2.00000
     36      -9.8100      2.00000
     37      -9.7191      2.00000
     38      -9.6569      2.00000
     39      -9.6426      2.00000
     40      -9.6181      2.00000
     41      -9.2394      2.00000
     42      -9.1816      2.00000
     43      -9.0580      2.00000
     44      -9.0251      2.00000
     45      -8.6124      2.00000
     46      -8.6034      2.00000
     47      -8.5884      2.00000
     48      -8.5784      2.00000
     49      -8.4773      2.00000
     50      -8.4170      2.00000
     51      -8.2998      2.00000
     52      -8.2589      2.00000
     53      -8.2433      2.00000
     54      -8.1904      2.00000
     55      -8.1107      2.00000
     56      -7.9648      2.00000
     57      -7.5913      2.00000
     58      -7.5269      2.00000
     59      -7.4516      2.00000
     60      -7.4186      2.00000
     61      -7.4177      2.00000
     62      -7.3907      2.00000
     63      -7.3862      2.00000
     64      -7.3542      2.00000
     65      -7.1426      2.00000
     66      -7.1295      2.00000
     67      -7.0798      2.00000
     68      -7.0571      2.00000
     69      -6.7839      2.00000
     70      -6.7303      2.00000
     71      -6.6842      2.00000
     72      -6.6360      2.00000
     73      -6.5891      2.00000
     74      -6.5632      2.00000
     75      -6.4225      2.00000
     76      -6.3954      2.00000
     77      -6.3064      2.00000
     78      -6.2465      2.00000
     79      -6.2123      2.00000
     80      -6.1386      2.00000
     81      -5.9824      2.00000
     82      -5.8486      2.00000
     83      -5.8421      2.00000
     84      -5.7271      2.00000
     85      -5.6901      2.00000
     86      -5.6155      2.00000
     87      -5.5821      2.00000
     88      -5.5565      2.00000
     89      -5.5079      2.00000
     90      -5.4914      2.00000
     91      -5.4291      2.00000
     92      -5.4167      2.00000
     93      -5.1944      2.00000
     94      -5.1602      2.00000
     95      -5.1469      2.00000
     96      -5.0738      2.00000
     97      -4.8651      2.00000
     98      -4.8109      2.00000
     99      -4.7856      2.00000
    100      -4.6901      2.00000
    101      -4.6792      2.00000
    102      -4.6265      2.00000
    103      -4.6242      2.00000
    104      -4.5685      2.00000
    105      -4.5650      2.00000
    106      -4.5115      2.00000
    107      -4.4946      2.00000
    108      -4.4373      2.00000
    109      -4.2508      2.00000
    110      -4.2287      2.00000
    111      -4.1594      2.00000
    112      -4.1433      2.00000
    113      -4.1030      2.00000
    114      -4.0448      2.00000
    115      -4.0237      2.00000
    116      -3.9781      2.00000
    117      -3.6305      2.00000
    118      -3.2885      2.00000
    119      -3.2712      2.00000
    120      -3.1075      2.00000
    121      -2.6449      2.00000
    122      -2.6421      2.00000
    123      -2.5924      2.00000
    124      -2.5399      2.00000
    125      -2.4778      2.00000
    126      -2.4319      2.00000
    127      -2.3999      2.00000
    128      -2.3957      2.00000
    129      -2.3096      2.00000
    130      -2.2706      2.00000
    131      -2.2419      2.00000
    132      -2.2002      2.00000
    133      -2.1936      2.00000
    134      -2.1642      2.00000
    135      -2.1445      2.00000
    136      -2.1198      2.00000
    137      -2.0771      2.00000
    138      -2.0136      2.00000
    139      -1.9759      2.00000
    140      -1.8605      2.00000
    141      -1.8553      2.00000
    142      -1.7262      2.00000
    143      -1.6655      2.00000
    144      -1.6591      2.00000
    145      -1.3643      2.00000
    146      -1.2941      2.00000
    147      -1.2856      2.00000
    148      -1.2706      2.00000
    149      -1.1885      2.00000
    150      -1.1795      2.00000
    151      -1.0918      2.00000
    152      -1.0402      2.00001
    153      -0.9922      2.00011
    154      -0.9055      2.00731
    155      -0.8504      2.03970
    156      -0.8217      2.06471
    157       3.6022      0.00000
    158       3.6724      0.00000
    159       3.7481      0.00000
    160       3.8150      0.00000
    161       3.8468      0.00000
    162       3.8707      0.00000
    163       3.9510      0.00000
    164       3.9859      0.00000
    165       4.0900      0.00000
    166       4.1507      0.00000
    167       4.2173      0.00000
    168       4.3316      0.00000
    169       4.8236      0.00000
    170       5.2871      0.00000
    171       5.2950      0.00000
    172       5.6499      0.00000
    173       6.0300      0.00000
    174       6.0921      0.00000
    175       6.2626      0.00000
    176       6.3030      0.00000
    177       6.5866      0.00000
    178       6.6038      0.00000
    179       6.7457      0.00000
    180       6.8538      0.00000
    181       6.9325      0.00000
    182       7.0516      0.00000
    183       7.1399      0.00000
    184       7.2961      0.00000
    185       7.4434      0.00000
    186       7.5847      0.00000
    187       7.6266      0.00000
    188       7.8732      0.00000
    189       7.9654      0.00000
    190       7.9950      0.00000
    191       8.1632      0.00000
    192       8.1976      0.00000
    193       8.3444      0.00000
    194       8.4217      0.00000
    195       8.4655      0.00000
    196       8.5285      0.00000
    197       8.6293      0.00000
    198       8.7015      0.00000
    199       8.7915      0.00000
    200       8.9025      0.00000
    201       9.0019      0.00000
    202       9.1240      0.00000
    203       9.1619      0.00000
    204       9.2232      0.00000
    205       9.2471      0.00000
    206       9.2979      0.00000
    207       9.3234      0.00000
    208       9.5385      0.00000
    209       9.6531      0.00000
    210       9.7179      0.00000
    211       9.9643      0.00000
    212      10.0213      0.00000
    213      10.0671      0.00000
    214      10.1003      0.00000
    215      10.1432      0.00000
    216      10.1590      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0384      2.00000
      2     -22.0117      2.00000
      3     -21.9327      2.00000
      4     -21.9309      2.00000
      5     -21.8991      2.00000
      6     -21.8936      2.00000
      7     -21.8295      2.00000
      8     -21.8209      2.00000
      9     -21.8034      2.00000
     10     -21.7991      2.00000
     11     -21.7881      2.00000
     12     -21.7726      2.00000
     13     -20.0362      2.00000
     14     -20.0326      2.00000
     15     -20.0317      2.00000
     16     -20.0314      2.00000
     17     -19.8128      2.00000
     18     -19.7780      2.00000
     19     -19.6548      2.00000
     20     -19.6462      2.00000
     21     -19.6372      2.00000
     22     -19.6327      2.00000
     23     -19.5329      2.00000
     24     -19.5305      2.00000
     25     -19.4975      2.00000
     26     -19.4780      2.00000
     27     -19.4731      2.00000
     28     -19.4707      2.00000
     29     -14.4669      2.00000
     30     -14.4662      2.00000
     31     -14.4629      2.00000
     32     -14.4623      2.00000
     33      -9.8451      2.00000
     34      -9.7951      2.00000
     35      -9.7741      2.00000
     36      -9.7058      2.00000
     37      -9.6741      2.00000
     38      -9.6383      2.00000
     39      -9.5742      2.00000
     40      -9.5265      2.00000
     41      -9.4222      2.00000
     42      -9.2929      2.00000
     43      -9.2450      2.00000
     44      -9.2044      2.00000
     45      -8.7076      2.00000
     46      -8.6972      2.00000
     47      -8.5782      2.00000
     48      -8.5751      2.00000
     49      -8.4445      2.00000
     50      -8.4290      2.00000
     51      -8.2639      2.00000
     52      -8.2581      2.00000
     53      -8.2118      2.00000
     54      -8.1836      2.00000
     55      -8.0535      2.00000
     56      -7.9379      2.00000
     57      -7.5535      2.00000
     58      -7.5181      2.00000
     59      -7.4885      2.00000
     60      -7.4617      2.00000
     61      -7.4227      2.00000
     62      -7.3794      2.00000
     63      -7.3582      2.00000
     64      -7.3419      2.00000
     65      -7.1013      2.00000
     66      -7.0994      2.00000
     67      -7.0726      2.00000
     68      -7.0374      2.00000
     69      -6.7313      2.00000
     70      -6.6753      2.00000
     71      -6.6709      2.00000
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     74      -6.5837      2.00000
     75      -6.4893      2.00000
     76      -6.4870      2.00000
     77      -6.3051      2.00000
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     79      -6.2250      2.00000
     80      -6.2184      2.00000
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     84      -5.7513      2.00000
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    115      -4.0584      2.00000
    116      -4.0020      2.00000
    117      -3.4906      2.00000
    118      -3.2128      2.00000
    119      -3.0637      2.00000
    120      -2.9923      2.00000
    121      -2.6188      2.00000
    122      -2.6126      2.00000
    123      -2.5433      2.00000
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    125      -2.4468      2.00000
    126      -2.4234      2.00000
    127      -2.4091      2.00000
    128      -2.3027      2.00000
    129      -2.3022      2.00000
    130      -2.2635      2.00000
    131      -2.2492      2.00000
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    133      -2.1836      2.00000
    134      -2.1643      2.00000
    135      -2.1171      2.00000
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    139      -1.9467      2.00000
    140      -1.9214      2.00000
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    143      -1.7747      2.00000
    144      -1.7222      2.00000
    145      -1.4767      2.00000
    146      -1.4475      2.00000
    147      -1.2750      2.00000
    148      -1.2671      2.00000
    149      -1.1787      2.00000
    150      -1.1452      2.00000
    151      -1.0646      2.00000
    152      -1.0282      2.00001
    153      -1.0066      2.00005
    154      -0.8852      2.01505
    155      -0.8639      2.02846
    156      -0.8228      2.06390
    157       3.5483      0.00000
    158       3.5728      0.00000
    159       3.7203      0.00000
    160       3.7595      0.00000
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    162       3.8594      0.00000
    163       3.9214      0.00000
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    165       4.1960      0.00000
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    167       4.2883      0.00000
    168       4.3658      0.00000
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    170       5.3497      0.00000
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    172       5.7686      0.00000
    173       6.0292      0.00000
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    175       6.1571      0.00000
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    177       6.3361      0.00000
    178       6.4110      0.00000
    179       6.5738      0.00000
    180       6.7105      0.00000
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    182       6.9757      0.00000
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    213       9.9909      0.00000
    214      10.0895      0.00000
    215      10.1239      0.00000
    216      10.2171      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0166      2.00000
      2     -21.9936      2.00000
      3     -21.9656      2.00000
      4     -21.9522      2.00000
      5     -21.8774      2.00000
      6     -21.8756      2.00000
      7     -21.8420      2.00000
      8     -21.8336      2.00000
      9     -21.8107      2.00000
     10     -21.7995      2.00000
     11     -21.7847      2.00000
     12     -21.7734      2.00000
     13     -20.0350      2.00000
     14     -20.0329      2.00000
     15     -20.0320      2.00000
     16     -20.0313      2.00000
     17     -19.7779      2.00000
     18     -19.7491      2.00000
     19     -19.6997      2.00000
     20     -19.6824      2.00000
     21     -19.6025      2.00000
     22     -19.6009      2.00000
     23     -19.5469      2.00000
     24     -19.5438      2.00000
     25     -19.5050      2.00000
     26     -19.5010      2.00000
     27     -19.4685      2.00000
     28     -19.4632      2.00000
     29     -14.4658      2.00000
     30     -14.4651      2.00000
     31     -14.4638      2.00000
     32     -14.4630      2.00000
     33      -9.8353      2.00000
     34      -9.8059      2.00000
     35      -9.7560      2.00000
     36      -9.7151      2.00000
     37      -9.6378      2.00000
     38      -9.6266      2.00000
     39      -9.5858      2.00000
     40      -9.5592      2.00000
     41      -9.3848      2.00000
     42      -9.2989      2.00000
     43      -9.2671      2.00000
     44      -9.2204      2.00000
     45      -8.7186      2.00000
     46      -8.7063      2.00000
     47      -8.5851      2.00000
     48      -8.5762      2.00000
     49      -8.4110      2.00000
     50      -8.3596      2.00000
     51      -8.3023      2.00000
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     53      -8.2105      2.00000
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     55      -8.1129      2.00000
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     59      -7.4922      2.00000
     60      -7.4695      2.00000
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     63      -7.3629      2.00000
     64      -7.3447      2.00000
     65      -7.0972      2.00000
     66      -7.0906      2.00000
     67      -7.0756      2.00000
     68      -7.0473      2.00000
     69      -6.7522      2.00000
     70      -6.6887      2.00000
     71      -6.6776      2.00000
     72      -6.6445      2.00000
     73      -6.5743      2.00000
     74      -6.5545      2.00000
     75      -6.4768      2.00000
     76      -6.4299      2.00000
     77      -6.3224      2.00000
     78      -6.3095      2.00000
     79      -6.2449      2.00000
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     81      -5.9880      2.00000
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     84      -5.7785      2.00000
     85      -5.6408      2.00000
     86      -5.6086      2.00000
     87      -5.5736      2.00000
     88      -5.5389      2.00000
     89      -5.5030      2.00000
     90      -5.4852      2.00000
     91      -5.4168      2.00000
     92      -5.3649      2.00000
     93      -5.2232      2.00000
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     95      -5.1181      2.00000
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     97      -4.8880      2.00000
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     99      -4.7761      2.00000
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    153      -0.9556      2.00081
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    155      -0.8303      2.05795
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    157       3.5953      0.00000
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    213       9.9860      0.00000
    214      10.0333      0.00000
    215      10.1088      0.00000
    216      10.1514      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0428      2.00000
      2     -22.0046      2.00000
      3     -21.9825      2.00000
      4     -21.9602      2.00000
      5     -21.8557      2.00000
      6     -21.8532      2.00000
      7     -21.8348      2.00000
      8     -21.8277      2.00000
      9     -21.8052      2.00000
     10     -21.7988      2.00000
     11     -21.7807      2.00000
     12     -21.7696      2.00000
     13     -20.0385      2.00000
     14     -20.0339      2.00000
     15     -20.0332      2.00000
     16     -20.0314      2.00000
     17     -19.8035      2.00000
     18     -19.7601      2.00000
     19     -19.7127      2.00000
     20     -19.6907      2.00000
     21     -19.5780      2.00000
     22     -19.5604      2.00000
     23     -19.5494      2.00000
     24     -19.5407      2.00000
     25     -19.5144      2.00000
     26     -19.4889      2.00000
     27     -19.4731      2.00000
     28     -19.4710      2.00000
     29     -14.4671      2.00000
     30     -14.4660      2.00000
     31     -14.4632      2.00000
     32     -14.4622      2.00000
     33      -9.9212      2.00000
     34      -9.8914      2.00000
     35      -9.8386      2.00000
     36      -9.8100      2.00000
     37      -9.7191      2.00000
     38      -9.6569      2.00000
     39      -9.6426      2.00000
     40      -9.6180      2.00000
     41      -9.2394      2.00000
     42      -9.1817      2.00000
     43      -9.0578      2.00000
     44      -9.0251      2.00000
     45      -8.6125      2.00000
     46      -8.6032      2.00000
     47      -8.5883      2.00000
     48      -8.5785      2.00000
     49      -8.4772      2.00000
     50      -8.4171      2.00000
     51      -8.2999      2.00000
     52      -8.2588      2.00000
     53      -8.2432      2.00000
     54      -8.1906      2.00000
     55      -8.1110      2.00000
     56      -7.9643      2.00000
     57      -7.5911      2.00000
     58      -7.5273      2.00000
     59      -7.4513      2.00000
     60      -7.4187      2.00000
     61      -7.4178      2.00000
     62      -7.3904      2.00000
     63      -7.3866      2.00000
     64      -7.3542      2.00000
     65      -7.1426      2.00000
     66      -7.1294      2.00000
     67      -7.0797      2.00000
     68      -7.0572      2.00000
     69      -6.7840      2.00000
     70      -6.7303      2.00000
     71      -6.6840      2.00000
     72      -6.6362      2.00000
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     74      -6.5631      2.00000
     75      -6.4225      2.00000
     76      -6.3954      2.00000
     77      -6.3056      2.00000
     78      -6.2468      2.00000
     79      -6.2126      2.00000
     80      -6.1385      2.00000
     81      -5.9825      2.00000
     82      -5.8488      2.00000
     83      -5.8420      2.00000
     84      -5.7270      2.00000
     85      -5.6901      2.00000
     86      -5.6154      2.00000
     87      -5.5820      2.00000
     88      -5.5568      2.00000
     89      -5.5081      2.00000
     90      -5.4911      2.00000
     91      -5.4288      2.00000
     92      -5.4171      2.00000
     93      -5.1934      2.00000
     94      -5.1610      2.00000
     95      -5.1472      2.00000
     96      -5.0738      2.00000
     97      -4.8647      2.00000
     98      -4.8114      2.00000
     99      -4.7857      2.00000
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    157       3.6016      0.00000
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    214      10.0992      0.00000
    215      10.1430      0.00000
    216      10.1596      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0165      2.00000
      2     -21.9938      2.00000
      3     -21.9655      2.00000
      4     -21.9524      2.00000
      5     -21.8773      2.00000
      6     -21.8753      2.00000
      7     -21.8424      2.00000
      8     -21.8341      2.00000
      9     -21.8100      2.00000
     10     -21.8000      2.00000
     11     -21.7832      2.00000
     12     -21.7746      2.00000
     13     -20.0350      2.00000
     14     -20.0330      2.00000
     15     -20.0319      2.00000
     16     -20.0313      2.00000
     17     -19.7778      2.00000
     18     -19.7493      2.00000
     19     -19.6994      2.00000
     20     -19.6827      2.00000
     21     -19.6025      2.00000
     22     -19.6008      2.00000
     23     -19.5471      2.00000
     24     -19.5436      2.00000
     25     -19.5057      2.00000
     26     -19.5004      2.00000
     27     -19.4682      2.00000
     28     -19.4635      2.00000
     29     -14.4658      2.00000
     30     -14.4651      2.00000
     31     -14.4638      2.00000
     32     -14.4630      2.00000
     33      -9.8351      2.00000
     34      -9.8062      2.00000
     35      -9.7559      2.00000
     36      -9.7150      2.00000
     37      -9.6380      2.00000
     38      -9.6265      2.00000
     39      -9.5861      2.00000
     40      -9.5590      2.00000
     41      -9.3848      2.00000
     42      -9.2991      2.00000
     43      -9.2667      2.00000
     44      -9.2206      2.00000
     45      -8.7177      2.00000
     46      -8.7070      2.00000
     47      -8.5844      2.00000
     48      -8.5769      2.00000
     49      -8.4109      2.00000
     50      -8.3598      2.00000
     51      -8.3022      2.00000
     52      -8.2769      2.00000
     53      -8.2106      2.00000
     54      -8.1346      2.00000
     55      -8.1130      2.00000
     56      -7.9866      2.00000
     57      -7.5381      2.00000
     58      -7.5187      2.00000
     59      -7.4926      2.00000
     60      -7.4696      2.00000
     61      -7.3984      2.00000
     62      -7.3757      2.00000
     63      -7.3631      2.00000
     64      -7.3442      2.00000
     65      -7.0974      2.00000
     66      -7.0904      2.00000
     67      -7.0758      2.00000
     68      -7.0471      2.00000
     69      -6.7523      2.00000
     70      -6.6886      2.00000
     71      -6.6773      2.00000
     72      -6.6448      2.00000
     73      -6.5748      2.00000
     74      -6.5547      2.00000
     75      -6.4770      2.00000
     76      -6.4298      2.00000
     77      -6.3219      2.00000
     78      -6.3090      2.00000
     79      -6.2453      2.00000
     80      -6.2017      2.00000
     81      -5.9880      2.00000
     82      -5.9262      2.00000
     83      -5.8106      2.00000
     84      -5.7784      2.00000
     85      -5.6410      2.00000
     86      -5.6081      2.00000
     87      -5.5734      2.00000
     88      -5.5394      2.00000
     89      -5.5038      2.00000
     90      -5.4847      2.00000
     91      -5.4168      2.00000
     92      -5.3652      2.00000
     93      -5.2228      2.00000
     94      -5.1636      2.00000
     95      -5.1179      2.00000
     96      -5.1042      2.00000
     97      -4.8878      2.00000
     98      -4.8302      2.00000
     99      -4.7752      2.00000
    100      -4.7381      2.00000
    101      -4.6970      2.00000
    102      -4.6693      2.00000
    103      -4.6251      2.00000
    104      -4.6132      2.00000
    105      -4.5834      2.00000
    106      -4.5138      2.00000
    107      -4.4623      2.00000
    108      -4.4259      2.00000
    109      -4.2659      2.00000
    110      -4.2477      2.00000
    111      -4.2408      2.00000
    112      -4.2166      2.00000
    113      -4.1152      2.00000
    114      -4.0405      2.00000
    115      -4.0109      2.00000
    116      -3.8817      2.00000
    117      -3.3342      2.00000
    118      -3.1312      2.00000
    119      -2.9354      2.00000
    120      -2.8806      2.00000
    121      -2.8046      2.00000
    122      -2.7642      2.00000
    123      -2.6223      2.00000
    124      -2.5358      2.00000
    125      -2.4784      2.00000
    126      -2.4232      2.00000
    127      -2.3660      2.00000
    128      -2.3337      2.00000
    129      -2.2974      2.00000
    130      -2.2733      2.00000
    131      -2.2430      2.00000
    132      -2.2121      2.00000
    133      -2.1747      2.00000
    134      -2.1134      2.00000
    135      -2.0786      2.00000
    136      -2.0489      2.00000
    137      -2.0138      2.00000
    138      -1.9910      2.00000
    139      -1.9609      2.00000
    140      -1.9282      2.00000
    141      -1.8614      2.00000
    142      -1.8003      2.00000
    143      -1.7550      2.00000
    144      -1.7390      2.00000
    145      -1.4826      2.00000
    146      -1.4482      2.00000
    147      -1.3480      2.00000
    148      -1.2881      2.00000
    149      -1.2337      2.00000
    150      -1.1693      2.00000
    151      -1.1339      2.00000
    152      -1.1053      2.00000
    153      -0.9552      2.00082
    154      -0.8920      2.01198
    155      -0.8301      2.05817
    156      -0.7746      2.02699
    157       3.5952      0.00000
    158       3.6402      0.00000
    159       3.7013      0.00000
    160       3.7616      0.00000
    161       3.8258      0.00000
    162       3.8729      0.00000
    163       3.9045      0.00000
    164       3.9464      0.00000
    165       4.1295      0.00000
    166       4.2148      0.00000
    167       4.2587      0.00000
    168       4.3299      0.00000
    169       5.0682      0.00000
    170       5.4361      0.00000
    171       5.5033      0.00000
    172       5.7123      0.00000
    173       5.8484      0.00000
    174       5.9910      0.00000
    175       6.0468      0.00000
    176       6.1664      0.00000
    177       6.3456      0.00000
    178       6.3968      0.00000
    179       6.4622      0.00000
    180       6.6038      0.00000
    181       7.0570      0.00000
    182       7.1057      0.00000
    183       7.2680      0.00000
    184       7.3398      0.00000
    185       7.6649      0.00000
    186       7.7639      0.00000
    187       7.8535      0.00000
    188       7.9514      0.00000
    189       8.0369      0.00000
    190       8.0688      0.00000
    191       8.1405      0.00000
    192       8.2210      0.00000
    193       8.3417      0.00000
    194       8.3692      0.00000
    195       8.4292      0.00000
    196       8.4791      0.00000
    197       8.6138      0.00000
    198       8.6650      0.00000
    199       8.8261      0.00000
    200       8.9432      0.00000
    201       9.0515      0.00000
    202       9.1143      0.00000
    203       9.1681      0.00000
    204       9.2756      0.00000
    205       9.3044      0.00000
    206       9.4121      0.00000
    207       9.5097      0.00000
    208       9.5719      0.00000
    209       9.6621      0.00000
    210       9.7459      0.00000
    211       9.8141      0.00000
    212       9.8998      0.00000
    213       9.9850      0.00000
    214      10.0335      0.00000
    215      10.1082      0.00000
    216      10.1511      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0385      2.00000
      2     -22.0115      2.00000
      3     -21.9326      2.00000
      4     -21.9309      2.00000
      5     -21.9004      2.00000
      6     -21.8927      2.00000
      7     -21.8269      2.00000
      8     -21.8218      2.00000
      9     -21.8062      2.00000
     10     -21.7979      2.00000
     11     -21.7883      2.00000
     12     -21.7721      2.00000
     13     -20.0362      2.00000
     14     -20.0325      2.00000
     15     -20.0317      2.00000
     16     -20.0314      2.00000
     17     -19.8128      2.00000
     18     -19.7779      2.00000
     19     -19.6553      2.00000
     20     -19.6461      2.00000
     21     -19.6374      2.00000
     22     -19.6322      2.00000
     23     -19.5340      2.00000
     24     -19.5287      2.00000
     25     -19.4987      2.00000
     26     -19.4778      2.00000
     27     -19.4732      2.00000
     28     -19.4704      2.00000
     29     -14.4668      2.00000
     30     -14.4662      2.00000
     31     -14.4629      2.00000
     32     -14.4623      2.00000
     33      -9.8455      2.00000
     34      -9.7946      2.00000
     35      -9.7736      2.00000
     36      -9.7064      2.00000
     37      -9.6741      2.00000
     38      -9.6384      2.00000
     39      -9.5737      2.00000
     40      -9.5266      2.00000
     41      -9.4227      2.00000
     42      -9.2923      2.00000
     43      -9.2449      2.00000
     44      -9.2048      2.00000
     45      -8.7076      2.00000
     46      -8.6972      2.00000
     47      -8.5783      2.00000
     48      -8.5750      2.00000
     49      -8.4446      2.00000
     50      -8.4289      2.00000
     51      -8.2641      2.00000
     52      -8.2580      2.00000
     53      -8.2115      2.00000
     54      -8.1838      2.00000
     55      -8.0535      2.00000
     56      -7.9378      2.00000
     57      -7.5537      2.00000
     58      -7.5181      2.00000
     59      -7.4885      2.00000
     60      -7.4621      2.00000
     61      -7.4225      2.00000
     62      -7.3789      2.00000
     63      -7.3586      2.00000
     64      -7.3417      2.00000
     65      -7.1014      2.00000
     66      -7.0993      2.00000
     67      -7.0727      2.00000
     68      -7.0374      2.00000
     69      -6.7314      2.00000
     70      -6.6754      2.00000
     71      -6.6708      2.00000
     72      -6.6218      2.00000
     73      -6.5950      2.00000
     74      -6.5837      2.00000
     75      -6.4891      2.00000
     76      -6.4873      2.00000
     77      -6.3048      2.00000
     78      -6.3005      2.00000
     79      -6.2250      2.00000
     80      -6.2185      2.00000
     81      -6.0016      2.00000
     82      -5.9201      2.00000
     83      -5.7779      2.00000
     84      -5.7513      2.00000
     85      -5.6537      2.00000
     86      -5.5921      2.00000
     87      -5.5793      2.00000
     88      -5.5467      2.00000
     89      -5.5109      2.00000
     90      -5.4602      2.00000
     91      -5.4119      2.00000
     92      -5.3724      2.00000
     93      -5.2115      2.00000
     94      -5.1960      2.00000
     95      -5.0992      2.00000
     96      -5.0960      2.00000
     97      -4.8520      2.00000
     98      -4.8307      2.00000
     99      -4.7710      2.00000
    100      -4.7232      2.00000
    101      -4.6763      2.00000
    102      -4.6627      2.00000
    103      -4.6118      2.00000
    104      -4.5617      2.00000
    105      -4.5478      2.00000
    106      -4.5125      2.00000
    107      -4.4847      2.00000
    108      -4.4488      2.00000
    109      -4.2618      2.00000
    110      -4.2405      2.00000
    111      -4.2058      2.00000
    112      -4.2026      2.00000
    113      -4.1596      2.00000
    114      -4.0605      2.00000
    115      -4.0582      2.00000
    116      -4.0022      2.00000
    117      -3.4906      2.00000
    118      -3.2130      2.00000
    119      -3.0639      2.00000
    120      -2.9917      2.00000
    121      -2.6187      2.00000
    122      -2.6130      2.00000
    123      -2.5437      2.00000
    124      -2.5335      2.00000
    125      -2.4467      2.00000
    126      -2.4229      2.00000
    127      -2.4093      2.00000
    128      -2.3030      2.00000
    129      -2.3017      2.00000
    130      -2.2635      2.00000
    131      -2.2499      2.00000
    132      -2.1936      2.00000
    133      -2.1834      2.00000
    134      -2.1646      2.00000
    135      -2.1169      2.00000
    136      -2.1053      2.00000
    137      -2.0176      2.00000
    138      -2.0170      2.00000
    139      -1.9467      2.00000
    140      -1.9216      2.00000
    141      -1.8356      2.00000
    142      -1.8175      2.00000
    143      -1.7747      2.00000
    144      -1.7220      2.00000
    145      -1.4765      2.00000
    146      -1.4477      2.00000
    147      -1.2749      2.00000
    148      -1.2674      2.00000
    149      -1.1786      2.00000
    150      -1.1449      2.00000
    151      -1.0646      2.00000
    152      -1.0282      2.00001
    153      -1.0066      2.00005
    154      -0.8853      2.01498
    155      -0.8638      2.02847
    156      -0.8228      2.06394
    157       3.5482      0.00000
    158       3.5729      0.00000
    159       3.7199      0.00000
    160       3.7604      0.00000
    161       3.8012      0.00000
    162       3.8588      0.00000
    163       3.9217      0.00000
    164       3.9578      0.00000
    165       4.1955      0.00000
    166       4.2068      0.00000
    167       4.2882      0.00000
    168       4.3657      0.00000
    169       4.9109      0.00000
    170       5.3497      0.00000
    171       5.5836      0.00000
    172       5.7688      0.00000
    173       6.0293      0.00000
    174       6.1443      0.00000
    175       6.1578      0.00000
    176       6.3176      0.00000
    177       6.3368      0.00000
    178       6.4100      0.00000
    179       6.5737      0.00000
    180       6.7101      0.00000
    181       6.9485      0.00000
    182       6.9762      0.00000
    183       7.1240      0.00000
    184       7.1965      0.00000
    185       7.6625      0.00000
    186       7.6803      0.00000
    187       7.8113      0.00000
    188       7.9210      0.00000
    189       7.9335      0.00000
    190       8.0560      0.00000
    191       8.0915      0.00000
    192       8.1275      0.00000
    193       8.2234      0.00000
    194       8.2401      0.00000
    195       8.3946      0.00000
    196       8.5072      0.00000
    197       8.5407      0.00000
    198       8.6673      0.00000
    199       8.8129      0.00000
    200       8.8984      0.00000
    201       8.9011      0.00000
    202       9.0833      0.00000
    203       9.1811      0.00000
    204       9.2042      0.00000
    205       9.2537      0.00000
    206       9.4721      0.00000
    207       9.5552      0.00000
    208       9.6816      0.00000
    209       9.7508      0.00000
    210       9.8043      0.00000
    211       9.8845      0.00000
    212       9.9214      0.00000
    213       9.9912      0.00000
    214      10.0900      0.00000
    215      10.1243      0.00000
    216      10.2169      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0166      2.00000
      2     -21.9935      2.00000
      3     -21.9656      2.00000
      4     -21.9524      2.00000
      5     -21.8777      2.00000
      6     -21.8752      2.00000
      7     -21.8410      2.00000
      8     -21.8347      2.00000
      9     -21.8109      2.00000
     10     -21.7996      2.00000
     11     -21.7832      2.00000
     12     -21.7745      2.00000
     13     -20.0350      2.00000
     14     -20.0330      2.00000
     15     -20.0318      2.00000
     16     -20.0314      2.00000
     17     -19.7779      2.00000
     18     -19.7492      2.00000
     19     -19.6995      2.00000
     20     -19.6826      2.00000
     21     -19.6020      2.00000
     22     -19.6013      2.00000
     23     -19.5463      2.00000
     24     -19.5443      2.00000
     25     -19.5063      2.00000
     26     -19.4998      2.00000
     27     -19.4682      2.00000
     28     -19.4635      2.00000
     29     -14.4658      2.00000
     30     -14.4651      2.00000
     31     -14.4638      2.00000
     32     -14.4630      2.00000
     33      -9.8359      2.00000
     34      -9.8054      2.00000
     35      -9.7553      2.00000
     36      -9.7157      2.00000
     37      -9.6378      2.00000
     38      -9.6272      2.00000
     39      -9.5853      2.00000
     40      -9.5591      2.00000
     41      -9.3851      2.00000
     42      -9.2989      2.00000
     43      -9.2658      2.00000
     44      -9.2215      2.00000
     45      -8.7177      2.00000
     46      -8.7070      2.00000
     47      -8.5845      2.00000
     48      -8.5768      2.00000
     49      -8.4110      2.00000
     50      -8.3596      2.00000
     51      -8.3024      2.00000
     52      -8.2769      2.00000
     53      -8.2105      2.00000
     54      -8.1345      2.00000
     55      -8.1129      2.00000
     56      -7.9868      2.00000
     57      -7.5386      2.00000
     58      -7.5191      2.00000
     59      -7.4926      2.00000
     60      -7.4689      2.00000
     61      -7.3986      2.00000
     62      -7.3755      2.00000
     63      -7.3627      2.00000
     64      -7.3444      2.00000
     65      -7.0974      2.00000
     66      -7.0902      2.00000
     67      -7.0761      2.00000
     68      -7.0471      2.00000
     69      -6.7521      2.00000
     70      -6.6885      2.00000
     71      -6.6778      2.00000
     72      -6.6448      2.00000
     73      -6.5743      2.00000
     74      -6.5552      2.00000
     75      -6.4768      2.00000
     76      -6.4299      2.00000
     77      -6.3226      2.00000
     78      -6.3085      2.00000
     79      -6.2451      2.00000
     80      -6.2017      2.00000
     81      -5.9880      2.00000
     82      -5.9259      2.00000
     83      -5.8108      2.00000
     84      -5.7788      2.00000
     85      -5.6409      2.00000
     86      -5.6084      2.00000
     87      -5.5734      2.00000
     88      -5.5391      2.00000
     89      -5.5031      2.00000
     90      -5.4849      2.00000
     91      -5.4170      2.00000
     92      -5.3649      2.00000
     93      -5.2233      2.00000
     94      -5.1633      2.00000
     95      -5.1181      2.00000
     96      -5.1039      2.00000
     97      -4.8877      2.00000
     98      -4.8293      2.00000
     99      -4.7768      2.00000
    100      -4.7385      2.00000
    101      -4.6961      2.00000
    102      -4.6694      2.00000
    103      -4.6249      2.00000
    104      -4.6128      2.00000
    105      -4.5838      2.00000
    106      -4.5136      2.00000
    107      -4.4624      2.00000
    108      -4.4259      2.00000
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    110      -4.2483      2.00000
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    114      -4.0404      2.00000
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    116      -3.8819      2.00000
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    133      -2.1748      2.00000
    134      -2.1130      2.00000
    135      -2.0787      2.00000
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    138      -1.9911      2.00000
    139      -1.9610      2.00000
    140      -1.9286      2.00000
    141      -1.8613      2.00000
    142      -1.8004      2.00000
    143      -1.7547      2.00000
    144      -1.7391      2.00000
    145      -1.4827      2.00000
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    150      -1.1692      2.00000
    151      -1.1340      2.00000
    152      -1.1053      2.00000
    153      -0.9555      2.00081
    154      -0.8916      2.01212
    155      -0.8303      2.05798
    156      -0.7746      2.02691
    157       3.5953      0.00000
    158       3.6401      0.00000
    159       3.7014      0.00000
    160       3.7612      0.00000
    161       3.8254      0.00000
    162       3.8746      0.00000
    163       3.9039      0.00000
    164       3.9459      0.00000
    165       4.1292      0.00000
    166       4.2134      0.00000
    167       4.2610      0.00000
    168       4.3292      0.00000
    169       5.0681      0.00000
    170       5.4364      0.00000
    171       5.5035      0.00000
    172       5.7120      0.00000
    173       5.8477      0.00000
    174       5.9908      0.00000
    175       6.0479      0.00000
    176       6.1658      0.00000
    177       6.3462      0.00000
    178       6.3979      0.00000
    179       6.4609      0.00000
    180       6.6038      0.00000
    181       7.0559      0.00000
    182       7.1069      0.00000
    183       7.2678      0.00000
    184       7.3398      0.00000
    185       7.6648      0.00000
    186       7.7636      0.00000
    187       7.8531      0.00000
    188       7.9520      0.00000
    189       8.0368      0.00000
    190       8.0689      0.00000
    191       8.1404      0.00000
    192       8.2219      0.00000
    193       8.3422      0.00000
    194       8.3688      0.00000
    195       8.4285      0.00000
    196       8.4791      0.00000
    197       8.6133      0.00000
    198       8.6657      0.00000
    199       8.8269      0.00000
    200       8.9431      0.00000
    201       9.0513      0.00000
    202       9.1140      0.00000
    203       9.1673      0.00000
    204       9.2751      0.00000
    205       9.3040      0.00000
    206       9.4117      0.00000
    207       9.5113      0.00000
    208       9.5728      0.00000
    209       9.6613      0.00000
    210       9.7457      0.00000
    211       9.8149      0.00000
    212       9.8996      0.00000
    213       9.9859      0.00000
    214      10.0330      0.00000
    215      10.1081      0.00000
    216      10.1509      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0167      2.00000
      2     -21.9933      2.00000
      3     -21.9659      2.00000
      4     -21.9521      2.00000
      5     -21.8782      2.00000
      6     -21.8751      2.00000
      7     -21.8408      2.00000
      8     -21.8341      2.00000
      9     -21.8109      2.00000
     10     -21.8000      2.00000
     11     -21.7844      2.00000
     12     -21.7734      2.00000
     13     -20.0350      2.00000
     14     -20.0329      2.00000
     15     -20.0320      2.00000
     16     -20.0313      2.00000
     17     -19.7780      2.00000
     18     -19.7490      2.00000
     19     -19.6999      2.00000
     20     -19.6823      2.00000
     21     -19.6020      2.00000
     22     -19.6015      2.00000
     23     -19.5462      2.00000
     24     -19.5441      2.00000
     25     -19.5056      2.00000
     26     -19.5007      2.00000
     27     -19.4684      2.00000
     28     -19.4632      2.00000
     29     -14.4658      2.00000
     30     -14.4651      2.00000
     31     -14.4637      2.00000
     32     -14.4631      2.00000
     33      -9.8360      2.00000
     34      -9.8053      2.00000
     35      -9.7551      2.00000
     36      -9.7159      2.00000
     37      -9.6380      2.00000
     38      -9.6269      2.00000
     39      -9.5853      2.00000
     40      -9.5591      2.00000
     41      -9.3854      2.00000
     42      -9.2986      2.00000
     43      -9.2663      2.00000
     44      -9.2211      2.00000
     45      -8.7186      2.00000
     46      -8.7063      2.00000
     47      -8.5851      2.00000
     48      -8.5761      2.00000
     49      -8.4110      2.00000
     50      -8.3598      2.00000
     51      -8.3021      2.00000
     52      -8.2770      2.00000
     53      -8.2104      2.00000
     54      -8.1347      2.00000
     55      -8.1130      2.00000
     56      -7.9865      2.00000
     57      -7.5385      2.00000
     58      -7.5193      2.00000
     59      -7.4922      2.00000
     60      -7.4693      2.00000
     61      -7.3984      2.00000
     62      -7.3755      2.00000
     63      -7.3630      2.00000
     64      -7.3445      2.00000
     65      -7.0974      2.00000
     66      -7.0907      2.00000
     67      -7.0754      2.00000
     68      -7.0472      2.00000
     69      -6.7522      2.00000
     70      -6.6889      2.00000
     71      -6.6775      2.00000
     72      -6.6446      2.00000
     73      -6.5744      2.00000
     74      -6.5548      2.00000
     75      -6.4767      2.00000
     76      -6.4295      2.00000
     77      -6.3227      2.00000
     78      -6.3094      2.00000
     79      -6.2448      2.00000
     80      -6.2015      2.00000
     81      -5.9879      2.00000
     82      -5.9260      2.00000
     83      -5.8113      2.00000
     84      -5.7784      2.00000
     85      -5.6412      2.00000
     86      -5.6082      2.00000
     87      -5.5733      2.00000
     88      -5.5393      2.00000
     89      -5.5029      2.00000
     90      -5.4847      2.00000
     91      -5.4168      2.00000
     92      -5.3654      2.00000
     93      -5.2237      2.00000
     94      -5.1632      2.00000
     95      -5.1185      2.00000
     96      -5.1031      2.00000
     97      -4.8881      2.00000
     98      -4.8295      2.00000
     99      -4.7763      2.00000
    100      -4.7384      2.00000
    101      -4.6968      2.00000
    102      -4.6689      2.00000
    103      -4.6252      2.00000
    104      -4.6127      2.00000
    105      -4.5836      2.00000
    106      -4.5138      2.00000
    107      -4.4623      2.00000
    108      -4.4258      2.00000
    109      -4.2661      2.00000
    110      -4.2483      2.00000
    111      -4.2404      2.00000
    112      -4.2166      2.00000
    113      -4.1147      2.00000
    114      -4.0406      2.00000
    115      -4.0112      2.00000
    116      -3.8817      2.00000
    117      -3.3341      2.00000
    118      -3.1314      2.00000
    119      -2.9353      2.00000
    120      -2.8806      2.00000
    121      -2.8040      2.00000
    122      -2.7641      2.00000
    123      -2.6224      2.00000
    124      -2.5362      2.00000
    125      -2.4785      2.00000
    126      -2.4235      2.00000
    127      -2.3659      2.00000
    128      -2.3339      2.00000
    129      -2.2978      2.00000
    130      -2.2726      2.00000
    131      -2.2436      2.00000
    132      -2.2123      2.00000
    133      -2.1747      2.00000
    134      -2.1129      2.00000
    135      -2.0784      2.00000
    136      -2.0483      2.00000
    137      -2.0135      2.00000
    138      -1.9916      2.00000
    139      -1.9612      2.00000
    140      -1.9287      2.00000
    141      -1.8613      2.00000
    142      -1.8006      2.00000
    143      -1.7550      2.00000
    144      -1.7385      2.00000
    145      -1.4828      2.00000
    146      -1.4483      2.00000
    147      -1.3475      2.00000
    148      -1.2881      2.00000
    149      -1.2339      2.00000
    150      -1.1688      2.00000
    151      -1.1344      2.00000
    152      -1.1050      2.00000
    153      -0.9556      2.00081
    154      -0.8916      2.01213
    155      -0.8303      2.05797
    156      -0.7746      2.02696
    157       3.5950      0.00000
    158       3.6405      0.00000
    159       3.7011      0.00000
    160       3.7614      0.00000
    161       3.8252      0.00000
    162       3.8753      0.00000
    163       3.9036      0.00000
    164       3.9459      0.00000
    165       4.1286      0.00000
    166       4.2149      0.00000
    167       4.2603      0.00000
    168       4.3290      0.00000
    169       5.0684      0.00000
    170       5.4355      0.00000
    171       5.5037      0.00000
    172       5.7122      0.00000
    173       5.8478      0.00000
    174       5.9911      0.00000
    175       6.0465      0.00000
    176       6.1674      0.00000
    177       6.3462      0.00000
    178       6.3972      0.00000
    179       6.4605      0.00000
    180       6.6040      0.00000
    181       7.0559      0.00000
    182       7.1074      0.00000
    183       7.2682      0.00000
    184       7.3400      0.00000
    185       7.6657      0.00000
    186       7.7628      0.00000
    187       7.8534      0.00000
    188       7.9512      0.00000
    189       8.0370      0.00000
    190       8.0691      0.00000
    191       8.1397      0.00000
    192       8.2213      0.00000
    193       8.3415      0.00000
    194       8.3693      0.00000
    195       8.4295      0.00000
    196       8.4790      0.00000
    197       8.6135      0.00000
    198       8.6655      0.00000
    199       8.8265      0.00000
    200       8.9431      0.00000
    201       9.0516      0.00000
    202       9.1137      0.00000
    203       9.1680      0.00000
    204       9.2756      0.00000
    205       9.3041      0.00000
    206       9.4121      0.00000
    207       9.5109      0.00000
    208       9.5718      0.00000
    209       9.6607      0.00000
    210       9.7452      0.00000
    211       9.8149      0.00000
    212       9.8993      0.00000
    213       9.9869      0.00000
    214      10.0330      0.00000
    215      10.1087      0.00000
    216      10.1511      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.570   3.561   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.561   0.000   5.131
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.873   1.701   0.000   2.574
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.663
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.393   9.916  10.687
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.260  39.663 249.866

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.75: real time    3.76
    STRESS:  cpu time    7.55: real time    7.56
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.25650 -2965.33683 -3819.74873    -1.35990    -0.89964    -0.90736
  Hartree  3196.64907  3660.94391  3274.82479    -0.91178    -0.38878    -0.32790
  E(xc)   -1437.38941 -1434.99080 -1436.86796    -0.00111    -0.00091    -0.00152
  Local   -3195.72940 -4499.74497 -3308.66844     2.24702     1.20880     1.17326
  n-local  -948.35591  -979.39309  -965.21688     0.01263     0.01387     0.01495
  augment   313.68706   319.29869   317.86426    -0.00077    -0.00018     0.00316
  Kinetic  5261.09535  5254.21387  5293.29537     0.03495     0.02393     0.07049
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89400     0.18452     0.67615     0.02104    -0.04292     0.02508
  in kB       1.87444     0.38689     1.41767     0.04411    -0.08998     0.05258
  external pressure =        1.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.119E-02 0.322E-03 -.201E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.128E+03   0.119E+02 0.398E+02 -.145E+02   0.155E-02 -.505E-04 0.132E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.809E-03 -.216E-03 -.127E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.884E-03 -.102E-02 0.192E-02
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   -.438E-03 0.126E-03 -.212E-02
   -.833E+02 0.987E+02 -.105E+03   0.122E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.177E-02 -.565E-03 0.135E-02
   0.833E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.389E-03 0.440E-03 -.119E-02
   -.834E+02 -.987E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.746E+01 -.117E+02   0.900E-03 -.378E-04 0.164E-02
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.145E-02 -.479E-03 -.637E-04
   0.756E+02 0.889E+02 0.126E+03   -.112E+03 -.768E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.239E-02 0.150E-03 0.224E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.866E-03 -.552E-04 -.270E-03
   0.759E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.137E-02 0.460E-03 0.668E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.283E-04 -.149E-03 -.106E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.718E-03 -.670E-03 0.150E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.435E-03 -.801E-04 -.132E-03
   0.643E+02 -.751E+02 0.128E+03   -.473E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.397E-04 -.132E-02 0.122E-02
   -.822E+02 -.160E+03 -.510E+01   0.915E+02 0.183E+03 -.284E+02   -.929E+01 -.228E+02 0.336E+02   0.217E-02 0.565E-03 -.375E-02
   0.819E+02 0.160E+03 -.486E+01   -.912E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.173E-02 0.415E-03 0.298E-02
   -.819E+02 0.160E+03 -.481E+01   0.912E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.194E-02 0.343E-03 -.241E-02
   0.820E+02 -.160E+03 -.483E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.172E-02 -.304E-04 0.225E-02
   0.110E+02 -.161E+03 0.528E+01   -.211E+02 0.185E+03 0.283E+02   0.101E+02 -.244E+02 -.337E+02   0.944E-03 0.756E-03 -.672E-03
   -.997E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.338E+02   0.579E-03 0.877E-03 0.678E-03
   0.101E+02 0.161E+03 0.414E+01   -.199E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   -.301E-02 -.147E-03 -.110E-02
   -.994E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   -.105E-02 -.242E-03 0.716E-03
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.494E+01 0.395E+01   0.392E-03 0.489E-03 -.108E-02
   0.588E+02 -.811E+02 0.411E+02   -.632E+02 0.860E+02 -.451E+02   0.439E+01 -.493E+01 0.395E+01   -.102E-03 -.100E-03 0.176E-03
   -.587E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.443E-03 0.127E-03 -.556E-03
   0.588E+02 0.811E+02 0.409E+02   -.632E+02 -.860E+02 -.449E+02   0.439E+01 0.494E+01 0.395E+01   -.642E-03 0.275E-04 0.134E-02
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.984E+02   0.300E+01 0.343E+01 -.637E+01   0.767E-03 -.329E-03 -.691E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.984E+02   -.300E+01 -.343E+01 -.637E+01   0.616E-03 0.113E-03 0.568E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.636E+01   -.557E-03 -.117E-03 -.281E-03
   -.424E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.301E+01 0.343E+01 -.636E+01   -.721E-03 -.471E-03 0.105E-02
   -.281E+02 0.110E+03 -.540E+01   0.284E+02 -.118E+03 0.534E+01   -.338E+00 0.778E+01 0.133E+00   0.245E-02 0.767E-03 -.332E-02
   0.271E+02 -.110E+03 -.468E+01   -.273E+02 0.118E+03 0.453E+01   0.290E+00 -.777E+01 0.151E+00   0.804E-03 0.448E-03 0.139E-02
   -.270E+02 -.110E+03 -.467E+01   0.273E+02 0.118E+03 0.452E+01   -.290E+00 -.777E+01 0.151E+00   -.161E-02 -.461E-04 -.117E-02
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.290E+00 0.777E+01 0.151E+00   -.872E-03 -.181E-03 0.996E-03
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   0.115E-03 0.500E-04 -.157E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.397E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.281E-03 -.136E-03 -.689E-04
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   -.156E-03 0.668E-04 -.886E-04
   0.327E+02 0.360E+02 0.224E+02   -.359E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.343E-03 0.979E-04 0.376E-03
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   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.504E+02   -.222E+01 -.247E+01 -.466E+01   -.302E-05 0.103E-03 0.193E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.216E-03 -.812E-04 -.712E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.280E-04 0.727E-04 0.313E-03
   -.715E+01 0.547E+02 -.760E+00   0.747E+01 -.604E+02 0.668E+00   -.309E+00 0.569E+01 0.958E-01   0.263E-03 -.122E-03 -.602E-03
   0.709E+01 -.548E+02 -.746E+00   -.740E+01 0.604E+02 0.647E+00   0.312E+00 -.569E+01 0.947E-01   0.273E-03 -.670E-04 0.419E-03
   -.708E+01 -.548E+02 -.743E+00   0.739E+01 0.604E+02 0.645E+00   -.312E+00 -.569E+01 0.946E-01   -.342E-03 -.473E-04 -.406E-03
   0.710E+01 0.548E+02 -.744E+00   -.741E+01 -.604E+02 0.645E+00   0.312E+00 0.569E+01 0.946E-01   -.248E-03 -.623E-04 0.269E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.364E-03 -.554E-04 -.475E-03
   0.117E+02 0.278E+02 0.234E+02   -.123E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.246E-03 0.122E-03 0.288E-03
   -.118E+02 0.278E+02 0.234E+02   0.123E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.457E-03 -.456E-03 -.353E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.256E-03 -.140E-04 0.403E-03
   0.362E+01 0.244E+02 0.305E+02   -.289E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.188E-03 -.316E-04 -.484E-03
   -.360E+01 -.243E+02 0.305E+02   0.287E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.330E-03 0.369E-04 0.258E-03
   0.359E+01 -.243E+02 0.305E+02   -.287E+01 0.290E+02 -.352E+02   -.727E+00 -.464E+01 0.479E+01   0.306E-03 0.239E-04 -.356E-03
   -.361E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.352E+02   0.728E+00 0.464E+01 0.479E+01   0.370E-03 0.108E-03 0.501E-03
   -.389E+02 0.817E+00 -.191E+02   0.436E+02 -.181E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.393E-03 -.101E-03 -.501E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.134E-03 0.813E-04 0.167E-03
   -.389E+02 -.783E+00 -.191E+02   0.436E+02 0.177E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.228E-03 -.201E-03 -.180E-03
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.148E-03 -.197E-04 0.350E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.620E-03 0.794E-04 -.904E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.121E-03 0.978E-04 0.180E-03
   0.219E+02 0.365E+02 -.287E+02   -.228E+02 -.427E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.640E-03 0.999E-04 -.158E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.118E-03 -.518E-04 0.162E-03
   0.157E+02 0.323E+02 -.305E+02   -.153E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.509E-03 0.150E-03 -.173E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.164E-03 -.267E-05 0.160E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.434E+00 -.528E+01 -.467E+01   0.466E-03 0.115E-03 -.606E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.123E-03 -.958E-04 0.183E-03
   -.510E+02 0.365E+00 0.464E+02   0.559E+02 0.958E-01 -.493E+02   -.495E+01 -.466E+00 0.294E+01   -.197E-02 -.216E-03 -.209E-02
   0.511E+02 -.350E+00 0.464E+02   -.561E+02 -.112E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.120E-02 0.393E-03 0.116E-02
   -.512E+02 -.293E+00 0.463E+02   0.561E+02 -.162E+00 -.493E+02   -.494E+01 0.459E+00 0.294E+01   0.269E-02 -.625E-03 -.170E-02
   0.511E+02 0.344E+00 0.463E+02   -.560E+02 0.115E+00 -.493E+02   0.495E+01 -.465E+00 0.294E+01   0.132E-02 0.450E-04 0.195E-02
   0.140E+03 0.201E+02 0.402E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.244E-02 0.499E-03 -.107E-02
   -.140E+03 -.201E+02 0.403E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.928E-03 0.142E-03 0.141E-02
   0.140E+03 -.202E+02 0.407E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.496E+01 0.156E+02   0.265E-02 0.319E-04 -.135E-02
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.851E-03 -.318E-03 0.104E-02
   -.311E+02 0.553E+01 -.115E+01   0.304E+02 -.569E+01 0.101E+01   0.642E+00 0.155E+00 0.133E+00   0.210E-02 0.129E-02 -.427E-03
   0.302E+02 -.530E+01 -.154E+01   -.296E+02 0.546E+01 0.140E+01   -.621E+00 -.156E+00 0.141E+00   0.614E-02 0.225E-03 0.189E-02
   -.309E+02 -.555E+01 -.110E+01   0.303E+02 0.570E+01 0.982E+00   0.642E+00 -.145E+00 0.116E+00   -.212E-02 -.317E-03 -.256E-02
   0.311E+02 0.557E+01 -.110E+01   -.305E+02 -.571E+01 0.973E+00   -.645E+00 0.143E+00 0.116E+00   -.629E-02 -.206E-02 0.260E-02
 -----------------------------------------------------------------------------------------------
   -.271E+00 -.815E-01 -.872E+02   -.174E-12 -.238E-12 -.178E-13   0.273E+00 0.801E-01 0.870E+02   -.104E-02 -.113E-02 -.109E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.007316      0.001460      0.002340
      5.85174      4.41008      7.77832         0.007681     -0.001160      0.001331
      7.23227      0.58482      2.05292        -0.008747     -0.000045      0.002618
      1.49040      7.06570      7.77832         0.007474      0.002214      0.002482
      1.17849      1.78907      2.03720        -0.001612      0.006903      0.001975
      7.54419      5.86146      7.76259         0.000710     -0.006395      0.002581
      5.53982      2.03619      2.03720        -0.002759     -0.005744      0.003553
      3.18285      5.61433      7.76259         0.000216      0.008268      0.004742
      3.88750      5.58035      0.47905        -0.000659      0.000488     -0.000785
      4.83517      2.07017      6.20445         0.002261     -0.000965     -0.000946
      8.24884      5.89543      0.47905        -0.001774     -0.001418     -0.000561
      0.47384      1.75509      6.20445        -0.000363     -0.000104     -0.002241
      2.19921      7.04183      0.44383         0.003476     -0.000890     -0.000915
      6.52346      0.60869      6.16923        -0.002850     -0.000255     -0.000912
      6.56055      4.43396      0.44383         0.002327      0.000208      0.000055
      2.16213      3.21657      6.16923        -0.007386     -0.004655      0.001067
      4.95944      4.93485      3.06032         0.007956     -0.005760      0.019541
      3.76324      2.71567      8.78572        -0.001730      0.004658     -0.006175
      0.59810      6.54093      3.06032         0.001821      0.004454     -0.006035
      8.12457      1.10959      8.78572        -0.002050     -0.004454     -0.006121
      4.39250      4.87738      5.22096         0.050422     -0.047694     -0.090586
      4.32268      2.77314     10.94636         0.000268      0.006035      0.003150
      0.03866      6.59841      5.22096        -0.000508      0.006243      0.003006
      8.68401      1.05212     10.94636         0.000192     -0.006104      0.001815
      2.37244      2.12406      1.73943         0.014012     -0.017059     -0.014085
      6.35023      5.52646      7.46483        -0.013127      0.016288     -0.014009
      6.73378      1.70120      1.73943         0.015290      0.015784     -0.013694
      1.98889      5.94933      7.46483        -0.012510     -0.018134     -0.014201
      2.81168      6.04831      0.95156        -0.006603     -0.006296      0.013471
      5.91099      1.60222      6.67695         0.005102      0.007630      0.013169
      7.17302      5.42748      0.95156        -0.004639      0.007356      0.012609
      1.54966      2.22304      6.67695         0.007037     -0.005107      0.012725
      4.70718      4.30298      4.13649        -0.061579      0.054782      0.065317
      4.01549      3.34754      9.86189         0.000616     -0.014515      0.004644
      0.34584      7.17281      4.13649        -0.000581     -0.014528      0.005252
      8.37683      0.47772      9.86189         0.000779      0.014551      0.005153
      2.98832      1.39735      1.17067        -0.001001      0.002217      0.001038
      5.73435      6.25318      6.89606         0.000297     -0.001793      0.000485
      7.34966      2.42791      1.17067        -0.001003     -0.002162      0.001047
      1.37301      5.22261      6.89606         0.001223      0.002173      0.001007
      2.37727      5.57205      1.85315         0.000180      0.001245     -0.000502
      6.34540      2.07847      7.57855        -0.000241     -0.001187     -0.000490
      6.73861      5.90374      1.85315         0.000474     -0.000913     -0.000586
      1.98406      1.74679      7.57855        -0.000381      0.000962     -0.000470
      4.76269      3.19589      4.11436         0.012301      0.004521      0.005542
      3.95998      4.45464      9.83976         0.000160     -0.000850     -0.001274
      0.40136      0.62937      4.11436        -0.000141     -0.000927     -0.001166
      8.32132      7.02115      9.83976         0.000203      0.000971     -0.001227
      0.71609      4.85159      3.46300        -0.000535      0.002395      0.001571
      8.00658      2.79893      9.18840         0.000777     -0.002487      0.001353
      5.07743      6.62420      3.46300        -0.001688      0.000095      0.001390
      3.64524      1.02633      9.18840         0.000698      0.002447      0.001372
      0.74117      3.15247      3.13074        -0.002944      0.007692      0.007928
      7.98150      4.49805      8.85614         0.002978     -0.007714      0.008033
      5.10251      0.67279      3.13074        -0.002462     -0.007978      0.007612
      3.62016      6.97773      8.85614         0.002587      0.007190      0.007461
      1.38574      3.72703      4.60455        -0.001951      0.003065     -0.006371
      7.33694      3.92350     10.32994         0.002760     -0.002697     -0.007044
      5.74708      0.09823      4.60455        -0.002490     -0.002247     -0.007055
      2.97560      7.55229     10.32994         0.002735      0.002746     -0.007040
      7.95018      4.68042      4.99747         0.004272     -0.003826     -0.001499
      0.77249      2.97011     10.72287        -0.003655      0.003841     -0.001591
      3.58884      6.79537      4.99747         0.003037      0.000573     -0.002038
      5.13383      0.85515     10.72287        -0.003574     -0.003809     -0.001600
      8.13240      3.03149      5.17369        -0.000466      0.006681     -0.003750
      0.59027      4.61903     10.89909         0.000638     -0.006762     -0.003878
      3.77106      0.79377      5.17369        -0.000606     -0.006551     -0.004647
      4.95161      6.85675     10.89909         0.000663      0.006880     -0.003926
      0.63090      3.88174      3.88237         0.009208     -0.005287     -0.001679
      8.09177      3.76879      9.60776        -0.009267      0.005494     -0.001359
      4.99224      7.59405      3.88237         0.009078      0.003894     -0.000922
      3.73043      0.05648      9.60776        -0.009363     -0.005121     -0.001067
      8.04581      3.79255      4.47702        -0.011003     -0.004076      0.003304
      0.67686      3.85797     10.20242         0.010531      0.004196      0.003591
      3.68447      0.03271      4.47702        -0.011037      0.007305      0.004063
      5.03820      7.61781     10.20242         0.010667     -0.004139      0.003162
      4.72373      3.82033      1.26521         0.000518     -0.001325     -0.005454
      3.99894      3.83020      6.99060        -0.004153     -0.001461     -0.001172
      0.36239      0.00493      1.26521         0.000633     -0.000606     -0.001598
      8.36028      7.64559      6.99060         0.000498      0.001298     -0.001882
 -----------------------------------------------------------------------------------
    total drift:                                0.001018     -0.002524     -0.157628


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62172773 eV

  energy  without entropy=     -482.63898384  energy(sigma->0) =     -482.62747977

 d Force = 0.1175070E-04[-0.756E-03, 0.780E-03]  d Energy = 0.3282311E-05 0.847E-05
 d Force = 0.2967506E+00[ 0.316E+00, 0.277E+00]  d Ewald  = 0.2968170E+00-0.664E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  22/ 66
  Displacement:        2/  2
  Total:              44/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.89: real time    0.89
     LOOP+:  cpu time   40.15: real time   41.14


----------------------------------------- Iteration   46(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.74: real time    4.75
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.84: real time    4.85

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.6976283E-03  (-0.6204444E-01)
 number of electron     312.0020589 magnetization 
 augmentation part       51.5851311 magnetization 

 Broyden mixing:
  rms(total) = 0.10402E-01    rms(broyden)= 0.10283E-01
  rms(prec ) = 0.11566E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.49546195
  -Hartree energ DENC   =    -10131.34564313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31782714
  PAW double counting   =     28140.04033413   -28901.18213133
  entropy T*S    EENTRO =         0.01724463
  eigenvalues    EBANDS =     -2544.36239819
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62103023 eV

  energy without entropy =     -482.63827486  energy(sigma->0) =     -482.62677844


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   46(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.54: real time    5.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.62: real time    5.65

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) :-0.2941099E-03  (-0.4451300E-03)
 number of electron     312.0020589 magnetization 
 augmentation part       51.5854396 magnetization 

 Broyden mixing:
  rms(total) = 0.55938E-02    rms(broyden)= 0.55850E-02
  rms(prec ) = 0.63901E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5020
  1.5020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.49546195
  -Hartree energ DENC   =    -10131.29713958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31449725
  PAW double counting   =     28138.84322248   -28899.98064899
  entropy T*S    EENTRO =         0.01724726
  eigenvalues    EBANDS =     -2544.41223927
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62132434 eV

  energy without entropy =     -482.63857160  energy(sigma->0) =     -482.62707343


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   46(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.68: real time    5.68
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.76: real time    5.77

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.4818705E-04  (-0.1525238E-04)
 number of electron     312.0020589 magnetization 
 augmentation part       51.5854520 magnetization 

 Broyden mixing:
  rms(total) = 0.18130E-02    rms(broyden)= 0.18118E-02
  rms(prec ) = 0.20173E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5523
  0.9951  2.1094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.49546195
  -Hartree energ DENC   =    -10131.28548665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31419154
  PAW double counting   =     28138.09567755   -28899.22648033
  entropy T*S    EENTRO =         0.01725947
  eigenvalues    EBANDS =     -2544.43017426
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62127615 eV

  energy without entropy =     -482.63853562  energy(sigma->0) =     -482.62702931


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   46(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.46: real time    5.47
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.54: real time    5.55

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) :-0.1163803E-05  (-0.3588199E-05)
 number of electron     312.0020589 magnetization 
 augmentation part       51.5853955 magnetization 

 Broyden mixing:
  rms(total) = 0.74067E-03    rms(broyden)= 0.74040E-03
  rms(prec ) = 0.82408E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4766
  2.1299  1.1500  1.1500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.49546195
  -Hartree energ DENC   =    -10131.28121162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31402176
  PAW double counting   =     28137.76553266   -28898.89763278
  entropy T*S    EENTRO =         0.01726341
  eigenvalues    EBANDS =     -2544.43298727
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62127732 eV

  energy without entropy =     -482.63854073  energy(sigma->0) =     -482.62703179


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   46(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.60: real time    5.61
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.64: real time    5.66

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) :-0.3556806E-07  (-0.2801137E-06)
 number of electron     312.0020589 magnetization 
 augmentation part       51.5853955 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.49546195
  -Hartree energ DENC   =    -10131.27654772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31378109
  PAW double counting   =     28137.64746606   -28898.77859118
  entropy T*S    EENTRO =         0.01726466
  eigenvalues    EBANDS =     -2544.43838678
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62127735 eV

  energy without entropy =     -482.63854201  energy(sigma->0) =     -482.62703224


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8701
   2-  1s   -505.8682
   3-  1s   -505.8701
   4-  1s   -505.8682
   5-  1s   -506.0274
   6-  1s   -506.0261
   7-  1s   -506.0282
   8-  1s   -506.0251
   9-  1s   -506.0323
  10-  1s   -506.0341
  11-  1s   -506.0323
  12-  1s   -506.0326
  13-  1s   -506.1470
  14-  1s   -506.1477
  15-  1s   -506.1473
  16-  1s   -506.1479
  17-  1s   -505.9808
  18-  1s   -505.9740
  19-  1s   -505.9737
  20-  1s   -505.9741
  21-  1s   -505.9143
  22-  1s   -505.9167
  23-  1s   -505.9160
  24-  1s   -505.9165
  25-  1s   -267.2579
  26-  1s   -267.2555
  27-  1s   -267.2584
  28-  1s   -267.2559
  29-  1s   -267.3743
  30-  1s   -267.3753
  31-  1s   -267.3746
  32-  1s   -267.3747
  33-  1s   -267.2876
  34-  1s   -267.2752
  35-  1s   -267.2748
  36-  1s   -267.2752
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3147
  70-  1s   -378.3143
  71-  1s   -378.3130
  72-  1s   -378.3142
  73-  1s   -376.6148
  74-  1s   -376.6140
  75-  1s   -376.6082
  76-  1s   -376.6141
  77-  1s  -9518.5444  2s  -1151.9885  2p   -997.6387  3s   -123.5728  3p    -77.7702
     
  78-  1s  -9518.5441  2s  -1151.9879  2p   -997.6382  3s   -123.5717  3p    -77.7690
     
  79-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5718  3p    -77.7691
     
  80-  1s  -9518.5433  2s  -1151.9874  2p   -997.6376  3s   -123.5717  3p    -77.7691
     

 E-fermi :  -0.6834     XC(G=0):  -8.6686     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0691      2.00000
      2     -22.0262      2.00000
      3     -21.9422      2.00000
      4     -21.9401      2.00000
      5     -21.8682      2.00000
      6     -21.8668      2.00000
      7     -21.8326      2.00000
      8     -21.8190      2.00000
      9     -21.8036      2.00000
     10     -21.7900      2.00000
     11     -21.7840      2.00000
     12     -21.7634      2.00000
     13     -20.0409      2.00000
     14     -20.0340      2.00000
     15     -20.0313      2.00000
     16     -20.0290      2.00000
     17     -19.8451      2.00000
     18     -19.7952      2.00000
     19     -19.6589      2.00000
     20     -19.6546      2.00000
     21     -19.5989      2.00000
     22     -19.5803      2.00000
     23     -19.5529      2.00000
     24     -19.5364      2.00000
     25     -19.5118      2.00000
     26     -19.4675      2.00000
     27     -19.4647      2.00000
     28     -19.4624      2.00000
     29     -14.4690      2.00000
     30     -14.4676      2.00000
     31     -14.4613      2.00000
     32     -14.4594      2.00000
     33      -9.9384      2.00000
     34      -9.8836      2.00000
     35      -9.8642      2.00000
     36      -9.8065      2.00000
     37      -9.7419      2.00000
     38      -9.6721      2.00000
     39      -9.5969      2.00000
     40      -9.5918      2.00000
     41      -9.2703      2.00000
     42      -9.1525      2.00000
     43      -9.1296      2.00000
     44      -9.0399      2.00000
     45      -8.5980      2.00000
     46      -8.5966      2.00000
     47      -8.5909      2.00000
     48      -8.5703      2.00000
     49      -8.5225      2.00000
     50      -8.5217      2.00000
     51      -8.2615      2.00000
     52      -8.2448      2.00000
     53      -8.2316      2.00000
     54      -8.2241      2.00000
     55      -7.8131      2.00000
     56      -7.6447      2.00000
     57      -7.6281      2.00000
     58      -7.6093      2.00000
     59      -7.5362      2.00000
     60      -7.4422      2.00000
     61      -7.4293      2.00000
     62      -7.4197      2.00000
     63      -7.3502      2.00000
     64      -7.3340      2.00000
     65      -7.1519      2.00000
     66      -7.1363      2.00000
     67      -7.1285      2.00000
     68      -7.0481      2.00000
     69      -6.8062      2.00000
     70      -6.7701      2.00000
     71      -6.7392      2.00000
     72      -6.7259      2.00000
     73      -6.6530      2.00000
     74      -6.5473      2.00000
     75      -6.4850      2.00000
     76      -6.3965      2.00000
     77      -6.2642      2.00000
     78      -6.2067      2.00000
     79      -6.1094      2.00000
     80      -6.0821      2.00000
     81      -6.0531      2.00000
     82      -5.9073      2.00000
     83      -5.7563      2.00000
     84      -5.7146      2.00000
     85      -5.6807      2.00000
     86      -5.5965      2.00000
     87      -5.5750      2.00000
     88      -5.5556      2.00000
     89      -5.4948      2.00000
     90      -5.4479      2.00000
     91      -5.4167      2.00000
     92      -5.4014      2.00000
     93      -5.3004      2.00000
     94      -5.2324      2.00000
     95      -5.1409      2.00000
     96      -5.0641      2.00000
     97      -4.9863      2.00000
     98      -4.9590      2.00000
     99      -4.8245      2.00000
    100      -4.7695      2.00000
    101      -4.7551      2.00000
    102      -4.6332      2.00000
    103      -4.5851      2.00000
    104      -4.5694      2.00000
    105      -4.5181      2.00000
    106      -4.4822      2.00000
    107      -4.4395      2.00000
    108      -4.4193      2.00000
    109      -4.2609      2.00000
    110      -4.2434      2.00000
    111      -4.2040      2.00000
    112      -4.1358      2.00000
    113      -4.0999      2.00000
    114      -3.8972      2.00000
    115      -3.7727      2.00000
    116      -3.7675      2.00000
    117      -3.7469      2.00000
    118      -3.3508      2.00000
    119      -2.9823      2.00000
    120      -2.8445      2.00000
    121      -2.8103      2.00000
    122      -2.7220      2.00000
    123      -2.6727      2.00000
    124      -2.6620      2.00000
    125      -2.5902      2.00000
    126      -2.5053      2.00000
    127      -2.4771      2.00000
    128      -2.4446      2.00000
    129      -2.3611      2.00000
    130      -2.3125      2.00000
    131      -2.2926      2.00000
    132      -2.2886      2.00000
    133      -2.2025      2.00000
    134      -2.1671      2.00000
    135      -2.1078      2.00000
    136      -2.0875      2.00000
    137      -2.0757      2.00000
    138      -2.0568      2.00000
    139      -1.8699      2.00000
    140      -1.8651      2.00000
    141      -1.8271      2.00000
    142      -1.6532      2.00000
    143      -1.6425      2.00000
    144      -1.6325      2.00000
    145      -1.3523      2.00000
    146      -1.3074      2.00000
    147      -1.3058      2.00000
    148      -1.2433      2.00000
    149      -1.2408      2.00000
    150      -1.2138      2.00000
    151      -1.1637      2.00000
    152      -1.0570      2.00000
    153      -1.0269      2.00001
    154      -0.8148      2.06874
    155      -0.7471      1.87225
    156      -0.6973      1.23319
    157       3.5917      0.00000
    158       3.6301      0.00000
    159       3.6884      0.00000
    160       3.7618      0.00000
    161       3.7818      0.00000
    162       3.8853      0.00000
    163       4.0241      0.00000
    164       4.0730      0.00000
    165       4.1079      0.00000
    166       4.1236      0.00000
    167       4.2105      0.00000
    168       4.3898      0.00000
    169       4.6186      0.00000
    170       5.1033      0.00000
    171       5.7022      0.00000
    172       5.8617      0.00000
    173       6.0746      0.00000
    174       6.1390      0.00000
    175       6.3195      0.00000
    176       6.3989      0.00000
    177       6.5789      0.00000
    178       6.5964      0.00000
    179       6.7145      0.00000
    180       6.7668      0.00000
    181       6.8679      0.00000
    182       7.1117      0.00000
    183       7.1308      0.00000
    184       7.4112      0.00000
    185       7.4689      0.00000
    186       7.6085      0.00000
    187       7.7307      0.00000
    188       7.7433      0.00000
    189       7.8676      0.00000
    190       7.9218      0.00000
    191       8.0122      0.00000
    192       8.2301      0.00000
    193       8.2340      0.00000
    194       8.2650      0.00000
    195       8.3176      0.00000
    196       8.4377      0.00000
    197       8.5597      0.00000
    198       8.7084      0.00000
    199       8.7356      0.00000
    200       8.7646      0.00000
    201       8.9241      0.00000
    202       9.0864      0.00000
    203       9.2596      0.00000
    204       9.2759      0.00000
    205       9.2801      0.00000
    206       9.3796      0.00000
    207       9.4446      0.00000
    208       9.5961      0.00000
    209       9.7434      0.00000
    210       9.7465      0.00000
    211       9.7593      0.00000
    212       9.9041      0.00000
    213       9.9970      0.00000
    214      10.1735      0.00000
    215      10.1803      0.00000
    216      10.1923      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0429      2.00000
      2     -22.0050      2.00000
      3     -21.9827      2.00000
      4     -21.9608      2.00000
      5     -21.8558      2.00000
      6     -21.8527      2.00000
      7     -21.8348      2.00000
      8     -21.8263      2.00000
      9     -21.8043      2.00000
     10     -21.7977      2.00000
     11     -21.7800      2.00000
     12     -21.7674      2.00000
     13     -20.0381      2.00000
     14     -20.0339      2.00000
     15     -20.0327      2.00000
     16     -20.0297      2.00000
     17     -19.8031      2.00000
     18     -19.7604      2.00000
     19     -19.7125      2.00000
     20     -19.6911      2.00000
     21     -19.5777      2.00000
     22     -19.5594      2.00000
     23     -19.5483      2.00000
     24     -19.5359      2.00000
     25     -19.5107      2.00000
     26     -19.4882      2.00000
     27     -19.4727      2.00000
     28     -19.4651      2.00000
     29     -14.4670      2.00000
     30     -14.4658      2.00000
     31     -14.4631      2.00000
     32     -14.4608      2.00000
     33      -9.9221      2.00000
     34      -9.8919      2.00000
     35      -9.8390      2.00000
     36      -9.8107      2.00000
     37      -9.7194      2.00000
     38      -9.6576      2.00000
     39      -9.6427      2.00000
     40      -9.6184      2.00000
     41      -9.2392      2.00000
     42      -9.1818      2.00000
     43      -9.0569      2.00000
     44      -9.0253      2.00000
     45      -8.6122      2.00000
     46      -8.6021      2.00000
     47      -8.5874      2.00000
     48      -8.5777      2.00000
     49      -8.4772      2.00000
     50      -8.4170      2.00000
     51      -8.2995      2.00000
     52      -8.2586      2.00000
     53      -8.2430      2.00000
     54      -8.1902      2.00000
     55      -8.1105      2.00000
     56      -7.9644      2.00000
     57      -7.5911      2.00000
     58      -7.5267      2.00000
     59      -7.4506      2.00000
     60      -7.4185      2.00000
     61      -7.4172      2.00000
     62      -7.3901      2.00000
     63      -7.3854      2.00000
     64      -7.3528      2.00000
     65      -7.1422      2.00000
     66      -7.1293      2.00000
     67      -7.0791      2.00000
     68      -7.0567      2.00000
     69      -6.7830      2.00000
     70      -6.7296      2.00000
     71      -6.6842      2.00000
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     73      -6.5874      2.00000
     74      -6.5608      2.00000
     75      -6.4217      2.00000
     76      -6.3944      2.00000
     77      -6.3054      2.00000
     78      -6.2457      2.00000
     79      -6.2118      2.00000
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     82      -5.8483      2.00000
     83      -5.8417      2.00000
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     91      -5.4286      2.00000
     92      -5.4156      2.00000
     93      -5.1936      2.00000
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     95      -5.1461      2.00000
     96      -5.0726      2.00000
     97      -4.8653      2.00000
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    110      -4.2289      2.00000
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    114      -4.0451      2.00000
    115      -4.0238      2.00000
    116      -3.9791      2.00000
    117      -3.6307      2.00000
    118      -3.2896      2.00000
    119      -3.2715      2.00000
    120      -3.1076      2.00000
    121      -2.6457      2.00000
    122      -2.6422      2.00000
    123      -2.5919      2.00000
    124      -2.5397      2.00000
    125      -2.4783      2.00000
    126      -2.4315      2.00000
    127      -2.4000      2.00000
    128      -2.3964      2.00000
    129      -2.3099      2.00000
    130      -2.2696      2.00000
    131      -2.2404      2.00000
    132      -2.1997      2.00000
    133      -2.1930      2.00000
    134      -2.1639      2.00000
    135      -2.1450      2.00000
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    138      -2.0130      2.00000
    139      -1.9755      2.00000
    140      -1.8602      2.00000
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    143      -1.6681      2.00000
    144      -1.6606      2.00000
    145      -1.3641      2.00000
    146      -1.2941      2.00000
    147      -1.2857      2.00000
    148      -1.2714      2.00000
    149      -1.1887      2.00000
    150      -1.1797      2.00000
    151      -1.0912      2.00000
    152      -1.0391      2.00001
    153      -0.9920      2.00011
    154      -0.9056      2.00732
    155      -0.8497      2.04035
    156      -0.8218      2.06463
    157       3.6009      0.00000
    158       3.6709      0.00000
    159       3.7473      0.00000
    160       3.8144      0.00000
    161       3.8473      0.00000
    162       3.8688      0.00000
    163       3.9507      0.00000
    164       3.9855      0.00000
    165       4.0876      0.00000
    166       4.1506      0.00000
    167       4.2168      0.00000
    168       4.3311      0.00000
    169       4.8227      0.00000
    170       5.2867      0.00000
    171       5.2940      0.00000
    172       5.6500      0.00000
    173       6.0303      0.00000
    174       6.0918      0.00000
    175       6.2624      0.00000
    176       6.3024      0.00000
    177       6.5860      0.00000
    178       6.6034      0.00000
    179       6.7457      0.00000
    180       6.8533      0.00000
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    184       7.2957      0.00000
    185       7.4430      0.00000
    186       7.5845      0.00000
    187       7.6260      0.00000
    188       7.8731      0.00000
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    194       8.4209      0.00000
    195       8.4652      0.00000
    196       8.5288      0.00000
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    198       8.7019      0.00000
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    200       8.9020      0.00000
    201       9.0018      0.00000
    202       9.1234      0.00000
    203       9.1616      0.00000
    204       9.2235      0.00000
    205       9.2463      0.00000
    206       9.2973      0.00000
    207       9.3240      0.00000
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    209       9.6533      0.00000
    210       9.7174      0.00000
    211       9.9646      0.00000
    212      10.0212      0.00000
    213      10.0674      0.00000
    214      10.0974      0.00000
    215      10.1430      0.00000
    216      10.1580      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0386      2.00000
      2     -22.0123      2.00000
      3     -21.9332      2.00000
      4     -21.9316      2.00000
      5     -21.8984      2.00000
      6     -21.8934      2.00000
      7     -21.8295      2.00000
      8     -21.8197      2.00000
      9     -21.8008      2.00000
     10     -21.7989      2.00000
     11     -21.7874      2.00000
     12     -21.7710      2.00000
     13     -20.0359      2.00000
     14     -20.0328      2.00000
     15     -20.0317      2.00000
     16     -20.0290      2.00000
     17     -19.8123      2.00000
     18     -19.7787      2.00000
     19     -19.6537      2.00000
     20     -19.6468      2.00000
     21     -19.6361      2.00000
     22     -19.6327      2.00000
     23     -19.5316      2.00000
     24     -19.5264      2.00000
     25     -19.4917      2.00000
     26     -19.4777      2.00000
     27     -19.4725      2.00000
     28     -19.4666      2.00000
     29     -14.4668      2.00000
     30     -14.4659      2.00000
     31     -14.4629      2.00000
     32     -14.4608      2.00000
     33      -9.8461      2.00000
     34      -9.7957      2.00000
     35      -9.7743      2.00000
     36      -9.7061      2.00000
     37      -9.6743      2.00000
     38      -9.6386      2.00000
     39      -9.5755      2.00000
     40      -9.5265      2.00000
     41      -9.4222      2.00000
     42      -9.2932      2.00000
     43      -9.2450      2.00000
     44      -9.2039      2.00000
     45      -8.7067      2.00000
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     47      -8.5778      2.00000
     48      -8.5743      2.00000
     49      -8.4445      2.00000
     50      -8.4289      2.00000
     51      -8.2640      2.00000
     52      -8.2576      2.00000
     53      -8.2114      2.00000
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     59      -7.4886      2.00000
     60      -7.4617      2.00000
     61      -7.4208      2.00000
     62      -7.3783      2.00000
     63      -7.3565      2.00000
     64      -7.3406      2.00000
     65      -7.1007      2.00000
     66      -7.0990      2.00000
     67      -7.0727      2.00000
     68      -7.0369      2.00000
     69      -6.7300      2.00000
     70      -6.6746      2.00000
     71      -6.6698      2.00000
     72      -6.6205      2.00000
     73      -6.5952      2.00000
     74      -6.5835      2.00000
     75      -6.4875      2.00000
     76      -6.4862      2.00000
     77      -6.3046      2.00000
     78      -6.2996      2.00000
     79      -6.2247      2.00000
     80      -6.2175      2.00000
     81      -6.0005      2.00000
     82      -5.9199      2.00000
     83      -5.7766      2.00000
     84      -5.7507      2.00000
     85      -5.6533      2.00000
     86      -5.5916      2.00000
     87      -5.5785      2.00000
     88      -5.5470      2.00000
     89      -5.5104      2.00000
     90      -5.4605      2.00000
     91      -5.4105      2.00000
     92      -5.3711      2.00000
     93      -5.2113      2.00000
     94      -5.1941      2.00000
     95      -5.0984      2.00000
     96      -5.0944      2.00000
     97      -4.8523      2.00000
     98      -4.8304      2.00000
     99      -4.7711      2.00000
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    152      -1.0281      2.00001
    153      -1.0061      2.00005
    154      -0.8844      2.01545
    155      -0.8641      2.02828
    156      -0.8227      2.06405
    157       3.5477      0.00000
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    160       3.7590      0.00000
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    190       8.0559      0.00000
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    192       8.1279      0.00000
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    206       9.4716      0.00000
    207       9.5544      0.00000
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    209       9.7507      0.00000
    210       9.8059      0.00000
    211       9.8832      0.00000
    212       9.9214      0.00000
    213       9.9906      0.00000
    214      10.0879      0.00000
    215      10.1229      0.00000
    216      10.2168      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0168      2.00000
      2     -21.9943      2.00000
      3     -21.9658      2.00000
      4     -21.9530      2.00000
      5     -21.8771      2.00000
      6     -21.8751      2.00000
      7     -21.8417      2.00000
      8     -21.8326      2.00000
      9     -21.8098      2.00000
     10     -21.7981      2.00000
     11     -21.7843      2.00000
     12     -21.7711      2.00000
     13     -20.0348      2.00000
     14     -20.0328      2.00000
     15     -20.0321      2.00000
     16     -20.0290      2.00000
     17     -19.7774      2.00000
     18     -19.7498      2.00000
     19     -19.6990      2.00000
     20     -19.6831      2.00000
     21     -19.6025      2.00000
     22     -19.5989      2.00000
     23     -19.5469      2.00000
     24     -19.5390      2.00000
     25     -19.5018      2.00000
     26     -19.4996      2.00000
     27     -19.4664      2.00000
     28     -19.4590      2.00000
     29     -14.4658      2.00000
     30     -14.4651      2.00000
     31     -14.4637      2.00000
     32     -14.4613      2.00000
     33      -9.8361      2.00000
     34      -9.8067      2.00000
     35      -9.7564      2.00000
     36      -9.7154      2.00000
     37      -9.6381      2.00000
     38      -9.6270      2.00000
     39      -9.5866      2.00000
     40      -9.5596      2.00000
     41      -9.3848      2.00000
     42      -9.2991      2.00000
     43      -9.2667      2.00000
     44      -9.2203      2.00000
     45      -8.7163      2.00000
     46      -8.7062      2.00000
     47      -8.5836      2.00000
     48      -8.5763      2.00000
     49      -8.4112      2.00000
     50      -8.3591      2.00000
     51      -8.3021      2.00000
     52      -8.2769      2.00000
     53      -8.2106      2.00000
     54      -8.1341      2.00000
     55      -8.1127      2.00000
     56      -7.9862      2.00000
     57      -7.5383      2.00000
     58      -7.5182      2.00000
     59      -7.4922      2.00000
     60      -7.4696      2.00000
     61      -7.3979      2.00000
     62      -7.3749      2.00000
     63      -7.3601      2.00000
     64      -7.3437      2.00000
     65      -7.0964      2.00000
     66      -7.0904      2.00000
     67      -7.0755      2.00000
     68      -7.0466      2.00000
     69      -6.7518      2.00000
     70      -6.6871      2.00000
     71      -6.6773      2.00000
     72      -6.6435      2.00000
     73      -6.5732      2.00000
     74      -6.5544      2.00000
     75      -6.4763      2.00000
     76      -6.4281      2.00000
     77      -6.3213      2.00000
     78      -6.3085      2.00000
     79      -6.2449      2.00000
     80      -6.2011      2.00000
     81      -5.9871      2.00000
     82      -5.9260      2.00000
     83      -5.8094      2.00000
     84      -5.7783      2.00000
     85      -5.6407      2.00000
     86      -5.6070      2.00000
     87      -5.5738      2.00000
     88      -5.5391      2.00000
     89      -5.5022      2.00000
     90      -5.4844      2.00000
     91      -5.4164      2.00000
     92      -5.3640      2.00000
     93      -5.2222      2.00000
     94      -5.1628      2.00000
     95      -5.1168      2.00000
     96      -5.1024      2.00000
     97      -4.8875      2.00000
     98      -4.8297      2.00000
     99      -4.7762      2.00000
    100      -4.7384      2.00000
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    103      -4.6255      2.00000
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    105      -4.5835      2.00000
    106      -4.5140      2.00000
    107      -4.4627      2.00000
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    140      -1.9289      2.00000
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    157       3.5940      0.00000
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    195       8.4300      0.00000
    196       8.4794      0.00000
    197       8.6131      0.00000
    198       8.6654      0.00000
    199       8.8260      0.00000
    200       8.9435      0.00000
    201       9.0516      0.00000
    202       9.1141      0.00000
    203       9.1675      0.00000
    204       9.2753      0.00000
    205       9.3031      0.00000
    206       9.4113      0.00000
    207       9.5108      0.00000
    208       9.5723      0.00000
    209       9.6618      0.00000
    210       9.7458      0.00000
    211       9.8144      0.00000
    212       9.8996      0.00000
    213       9.9858      0.00000
    214      10.0330      0.00000
    215      10.1088      0.00000
    216      10.1511      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0429      2.00000
      2     -22.0050      2.00000
      3     -21.9828      2.00000
      4     -21.9607      2.00000
      5     -21.8556      2.00000
      6     -21.8529      2.00000
      7     -21.8345      2.00000
      8     -21.8266      2.00000
      9     -21.8042      2.00000
     10     -21.7977      2.00000
     11     -21.7799      2.00000
     12     -21.7675      2.00000
     13     -20.0382      2.00000
     14     -20.0340      2.00000
     15     -20.0326      2.00000
     16     -20.0297      2.00000
     17     -19.8031      2.00000
     18     -19.7604      2.00000
     19     -19.7124      2.00000
     20     -19.6912      2.00000
     21     -19.5776      2.00000
     22     -19.5595      2.00000
     23     -19.5484      2.00000
     24     -19.5358      2.00000
     25     -19.5105      2.00000
     26     -19.4883      2.00000
     27     -19.4727      2.00000
     28     -19.4651      2.00000
     29     -14.4671      2.00000
     30     -14.4658      2.00000
     31     -14.4630      2.00000
     32     -14.4608      2.00000
     33      -9.9221      2.00000
     34      -9.8920      2.00000
     35      -9.8390      2.00000
     36      -9.8108      2.00000
     37      -9.7194      2.00000
     38      -9.6575      2.00000
     39      -9.6427      2.00000
     40      -9.6184      2.00000
     41      -9.2395      2.00000
     42      -9.1813      2.00000
     43      -9.0574      2.00000
     44      -9.0250      2.00000
     45      -8.6117      2.00000
     46      -8.6024      2.00000
     47      -8.5879      2.00000
     48      -8.5774      2.00000
     49      -8.4774      2.00000
     50      -8.4168      2.00000
     51      -8.2996      2.00000
     52      -8.2585      2.00000
     53      -8.2431      2.00000
     54      -8.1903      2.00000
     55      -8.1106      2.00000
     56      -7.9644      2.00000
     57      -7.5912      2.00000
     58      -7.5268      2.00000
     59      -7.4504      2.00000
     60      -7.4184      2.00000
     61      -7.4165      2.00000
     62      -7.3897      2.00000
     63      -7.3866      2.00000
     64      -7.3527      2.00000
     65      -7.1423      2.00000
     66      -7.1291      2.00000
     67      -7.0792      2.00000
     68      -7.0566      2.00000
     69      -6.7832      2.00000
     70      -6.7298      2.00000
     71      -6.6837      2.00000
     72      -6.6353      2.00000
     73      -6.5879      2.00000
     74      -6.5620      2.00000
     75      -6.4207      2.00000
     76      -6.3948      2.00000
     77      -6.3050      2.00000
     78      -6.2454      2.00000
     79      -6.2113      2.00000
     80      -6.1381      2.00000
     81      -5.9822      2.00000
     82      -5.8487      2.00000
     83      -5.8414      2.00000
     84      -5.7269      2.00000
     85      -5.6889      2.00000
     86      -5.6150      2.00000
     87      -5.5814      2.00000
     88      -5.5567      2.00000
     89      -5.5078      2.00000
     90      -5.4900      2.00000
     91      -5.4281      2.00000
     92      -5.4162      2.00000
     93      -5.1928      2.00000
     94      -5.1602      2.00000
     95      -5.1458      2.00000
     96      -5.0729      2.00000
     97      -4.8645      2.00000
     98      -4.8112      2.00000
     99      -4.7860      2.00000
    100      -4.6900      2.00000
    101      -4.6794      2.00000
    102      -4.6265      2.00000
    103      -4.6242      2.00000
    104      -4.5685      2.00000
    105      -4.5653      2.00000
    106      -4.5118      2.00000
    107      -4.4949      2.00000
    108      -4.4376      2.00000
    109      -4.2509      2.00000
    110      -4.2291      2.00000
    111      -4.1599      2.00000
    112      -4.1441      2.00000
    113      -4.1041      2.00000
    114      -4.0449      2.00000
    115      -4.0240      2.00000
    116      -3.9792      2.00000
    117      -3.6307      2.00000
    118      -3.2896      2.00000
    119      -3.2715      2.00000
    120      -3.1075      2.00000
    121      -2.6444      2.00000
    122      -2.6429      2.00000
    123      -2.5934      2.00000
    124      -2.5397      2.00000
    125      -2.4777      2.00000
    126      -2.4321      2.00000
    127      -2.4004      2.00000
    128      -2.3957      2.00000
    129      -2.3092      2.00000
    130      -2.2704      2.00000
    131      -2.2411      2.00000
    132      -2.1999      2.00000
    133      -2.1927      2.00000
    134      -2.1635      2.00000
    135      -2.1441      2.00000
    136      -2.1198      2.00000
    137      -2.0764      2.00000
    138      -2.0131      2.00000
    139      -1.9751      2.00000
    140      -1.8621      2.00000
    141      -1.8554      2.00000
    142      -1.7261      2.00000
    143      -1.6682      2.00000
    144      -1.6597      2.00000
    145      -1.3642      2.00000
    146      -1.2948      2.00000
    147      -1.2851      2.00000
    148      -1.2707      2.00000
    149      -1.1888      2.00000
    150      -1.1796      2.00000
    151      -1.0916      2.00000
    152      -1.0391      2.00001
    153      -0.9918      2.00012
    154      -0.9057      2.00726
    155      -0.8496      2.04039
    156      -0.8218      2.06465
    157       3.6008      0.00000
    158       3.6708      0.00000
    159       3.7477      0.00000
    160       3.8144      0.00000
    161       3.8469      0.00000
    162       3.8693      0.00000
    163       3.9501      0.00000
    164       3.9857      0.00000
    165       4.0883      0.00000
    166       4.1505      0.00000
    167       4.2163      0.00000
    168       4.3312      0.00000
    169       4.8229      0.00000
    170       5.2869      0.00000
    171       5.2941      0.00000
    172       5.6495      0.00000
    173       6.0302      0.00000
    174       6.0925      0.00000
    175       6.2623      0.00000
    176       6.3019      0.00000
    177       6.5857      0.00000
    178       6.6035      0.00000
    179       6.7459      0.00000
    180       6.8538      0.00000
    181       6.9318      0.00000
    182       7.0514      0.00000
    183       7.1392      0.00000
    184       7.2951      0.00000
    185       7.4431      0.00000
    186       7.5853      0.00000
    187       7.6259      0.00000
    188       7.8730      0.00000
    189       7.9657      0.00000
    190       7.9957      0.00000
    191       8.1634      0.00000
    192       8.1978      0.00000
    193       8.3448      0.00000
    194       8.4220      0.00000
    195       8.4660      0.00000
    196       8.5270      0.00000
    197       8.6292      0.00000
    198       8.7018      0.00000
    199       8.7919      0.00000
    200       8.9029      0.00000
    201       9.0010      0.00000
    202       9.1233      0.00000
    203       9.1620      0.00000
    204       9.2235      0.00000
    205       9.2471      0.00000
    206       9.2966      0.00000
    207       9.3229      0.00000
    208       9.5387      0.00000
    209       9.6537      0.00000
    210       9.7170      0.00000
    211       9.9642      0.00000
    212      10.0207      0.00000
    213      10.0678      0.00000
    214      10.0992      0.00000
    215      10.1428      0.00000
    216      10.1584      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0167      2.00000
      2     -21.9943      2.00000
      3     -21.9659      2.00000
      4     -21.9530      2.00000
      5     -21.8773      2.00000
      6     -21.8744      2.00000
      7     -21.8424      2.00000
      8     -21.8330      2.00000
      9     -21.8087      2.00000
     10     -21.7993      2.00000
     11     -21.7822      2.00000
     12     -21.7725      2.00000
     13     -20.0348      2.00000
     14     -20.0331      2.00000
     15     -20.0319      2.00000
     16     -20.0290      2.00000
     17     -19.7774      2.00000
     18     -19.7498      2.00000
     19     -19.6988      2.00000
     20     -19.6832      2.00000
     21     -19.6026      2.00000
     22     -19.5989      2.00000
     23     -19.5469      2.00000
     24     -19.5385      2.00000
     25     -19.5033      2.00000
     26     -19.4983      2.00000
     27     -19.4677      2.00000
     28     -19.4578      2.00000
     29     -14.4658      2.00000
     30     -14.4651      2.00000
     31     -14.4637      2.00000
     32     -14.4613      2.00000
     33      -9.8358      2.00000
     34      -9.8072      2.00000
     35      -9.7560      2.00000
     36      -9.7154      2.00000
     37      -9.6382      2.00000
     38      -9.6268      2.00000
     39      -9.5875      2.00000
     40      -9.5589      2.00000
     41      -9.3848      2.00000
     42      -9.2988      2.00000
     43      -9.2671      2.00000
     44      -9.2203      2.00000
     45      -8.7179      2.00000
     46      -8.7045      2.00000
     47      -8.5846      2.00000
     48      -8.5753      2.00000
     49      -8.4108      2.00000
     50      -8.3597      2.00000
     51      -8.3018      2.00000
     52      -8.2769      2.00000
     53      -8.2102      2.00000
     54      -8.1344      2.00000
     55      -8.1131      2.00000
     56      -7.9865      2.00000
     57      -7.5382      2.00000
     58      -7.5189      2.00000
     59      -7.4915      2.00000
     60      -7.4696      2.00000
     61      -7.3966      2.00000
     62      -7.3742      2.00000
     63      -7.3626      2.00000
     64      -7.3426      2.00000
     65      -7.0968      2.00000
     66      -7.0901      2.00000
     67      -7.0760      2.00000
     68      -7.0463      2.00000
     69      -6.7515      2.00000
     70      -6.6878      2.00000
     71      -6.6769      2.00000
     72      -6.6447      2.00000
     73      -6.5725      2.00000
     74      -6.5538      2.00000
     75      -6.4761      2.00000
     76      -6.4282      2.00000
     77      -6.3215      2.00000
     78      -6.3089      2.00000
     79      -6.2448      2.00000
     80      -6.2009      2.00000
     81      -5.9869      2.00000
     82      -5.9256      2.00000
     83      -5.8103      2.00000
     84      -5.7774      2.00000
     85      -5.6409      2.00000
     86      -5.6078      2.00000
     87      -5.5733      2.00000
     88      -5.5395      2.00000
     89      -5.5030      2.00000
     90      -5.4835      2.00000
     91      -5.4160      2.00000
     92      -5.3648      2.00000
     93      -5.2206      2.00000
     94      -5.1632      2.00000
     95      -5.1165      2.00000
     96      -5.1029      2.00000
     97      -4.8879      2.00000
     98      -4.8297      2.00000
     99      -4.7755      2.00000
    100      -4.7385      2.00000
    101      -4.6971      2.00000
    102      -4.6694      2.00000
    103      -4.6253      2.00000
    104      -4.6132      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4626      2.00000
    108      -4.4262      2.00000
    109      -4.2664      2.00000
    110      -4.2489      2.00000
    111      -4.2408      2.00000
    112      -4.2169      2.00000
    113      -4.1154      2.00000
    114      -4.0420      2.00000
    115      -4.0113      2.00000
    116      -3.8830      2.00000
    117      -3.3343      2.00000
    118      -3.1319      2.00000
    119      -2.9350      2.00000
    120      -2.8811      2.00000
    121      -2.8039      2.00000
    122      -2.7641      2.00000
    123      -2.6219      2.00000
    124      -2.5362      2.00000
    125      -2.4786      2.00000
    126      -2.4234      2.00000
    127      -2.3664      2.00000
    128      -2.3348      2.00000
    129      -2.2974      2.00000
    130      -2.2724      2.00000
    131      -2.2429      2.00000
    132      -2.2119      2.00000
    133      -2.1742      2.00000
    134      -2.1135      2.00000
    135      -2.0778      2.00000
    136      -2.0486      2.00000
    137      -2.0130      2.00000
    138      -1.9912      2.00000
    139      -1.9614      2.00000
    140      -1.9290      2.00000
    141      -1.8614      2.00000
    142      -1.8005      2.00000
    143      -1.7567      2.00000
    144      -1.7395      2.00000
    145      -1.4830      2.00000
    146      -1.4483      2.00000
    147      -1.3486      2.00000
    148      -1.2879      2.00000
    149      -1.2334      2.00000
    150      -1.1692      2.00000
    151      -1.1337      2.00000
    152      -1.1049      2.00000
    153      -0.9551      2.00083
    154      -0.8922      2.01187
    155      -0.8298      2.05845
    156      -0.7739      2.02457
    157       3.5947      0.00000
    158       3.6388      0.00000
    159       3.7006      0.00000
    160       3.7610      0.00000
    161       3.8256      0.00000
    162       3.8702      0.00000
    163       3.9046      0.00000
    164       3.9450      0.00000
    165       4.1293      0.00000
    166       4.2149      0.00000
    167       4.2560      0.00000
    168       4.3304      0.00000
    169       5.0677      0.00000
    170       5.4350      0.00000
    171       5.5029      0.00000
    172       5.7121      0.00000
    173       5.8472      0.00000
    174       5.9910      0.00000
    175       6.0469      0.00000
    176       6.1667      0.00000
    177       6.3450      0.00000
    178       6.3963      0.00000
    179       6.4613      0.00000
    180       6.6034      0.00000
    181       7.0555      0.00000
    182       7.1067      0.00000
    183       7.2679      0.00000
    184       7.3395      0.00000
    185       7.6648      0.00000
    186       7.7630      0.00000
    187       7.8535      0.00000
    188       7.9504      0.00000
    189       8.0365      0.00000
    190       8.0690      0.00000
    191       8.1411      0.00000
    192       8.2228      0.00000
    193       8.3420      0.00000
    194       8.3692      0.00000
    195       8.4287      0.00000
    196       8.4790      0.00000
    197       8.6144      0.00000
    198       8.6651      0.00000
    199       8.8268      0.00000
    200       8.9424      0.00000
    201       9.0521      0.00000
    202       9.1139      0.00000
    203       9.1677      0.00000
    204       9.2747      0.00000
    205       9.3038      0.00000
    206       9.4119      0.00000
    207       9.5103      0.00000
    208       9.5713      0.00000
    209       9.6613      0.00000
    210       9.7454      0.00000
    211       9.8143      0.00000
    212       9.8996      0.00000
    213       9.9858      0.00000
    214      10.0344      0.00000
    215      10.1068      0.00000
    216      10.1510      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0388      2.00000
      2     -22.0119      2.00000
      3     -21.9332      2.00000
      4     -21.9316      2.00000
      5     -21.9002      2.00000
      6     -21.8920      2.00000
      7     -21.8264      2.00000
      8     -21.8200      2.00000
      9     -21.8059      2.00000
     10     -21.7970      2.00000
     11     -21.7872      2.00000
     12     -21.7703      2.00000
     13     -20.0361      2.00000
     14     -20.0325      2.00000
     15     -20.0318      2.00000
     16     -20.0291      2.00000
     17     -19.8127      2.00000
     18     -19.7779      2.00000
     19     -19.6553      2.00000
     20     -19.6464      2.00000
     21     -19.6376      2.00000
     22     -19.6307      2.00000
     23     -19.5337      2.00000
     24     -19.5198      2.00000
     25     -19.4982      2.00000
     26     -19.4768      2.00000
     27     -19.4726      2.00000
     28     -19.4650      2.00000
     29     -14.4668      2.00000
     30     -14.4660      2.00000
     31     -14.4629      2.00000
     32     -14.4608      2.00000
     33      -9.8463      2.00000
     34      -9.7950      2.00000
     35      -9.7740      2.00000
     36      -9.7074      2.00000
     37      -9.6744      2.00000
     38      -9.6390      2.00000
     39      -9.5737      2.00000
     40      -9.5270      2.00000
     41      -9.4228      2.00000
     42      -9.2927      2.00000
     43      -9.2447      2.00000
     44      -9.2045      2.00000
     45      -8.7061      2.00000
     46      -8.6959      2.00000
     47      -8.5779      2.00000
     48      -8.5745      2.00000
     49      -8.4447      2.00000
     50      -8.4286      2.00000
     51      -8.2637      2.00000
     52      -8.2579      2.00000
     53      -8.2116      2.00000
     54      -8.1834      2.00000
     55      -8.0532      2.00000
     56      -7.9375      2.00000
     57      -7.5538      2.00000
     58      -7.5181      2.00000
     59      -7.4887      2.00000
     60      -7.4620      2.00000
     61      -7.4213      2.00000
     62      -7.3762      2.00000
     63      -7.3584      2.00000
     64      -7.3397      2.00000
     65      -7.1015      2.00000
     66      -7.0986      2.00000
     67      -7.0721      2.00000
     68      -7.0372      2.00000
     69      -6.7301      2.00000
     70      -6.6745      2.00000
     71      -6.6699      2.00000
     72      -6.6209      2.00000
     73      -6.5951      2.00000
     74      -6.5829      2.00000
     75      -6.4886      2.00000
     76      -6.4856      2.00000
     77      -6.3038      2.00000
     78      -6.3004      2.00000
     79      -6.2242      2.00000
     80      -6.2180      2.00000
     81      -6.0013      2.00000
     82      -5.9183      2.00000
     83      -5.7782      2.00000
     84      -5.7498      2.00000
     85      -5.6527      2.00000
     86      -5.5922      2.00000
     87      -5.5794      2.00000
     88      -5.5468      2.00000
     89      -5.5104      2.00000
     90      -5.4597      2.00000
     91      -5.4100      2.00000
     92      -5.3720      2.00000
     93      -5.2102      2.00000
     94      -5.1944      2.00000
     95      -5.0990      2.00000
     96      -5.0947      2.00000
     97      -4.8519      2.00000
     98      -4.8303      2.00000
     99      -4.7711      2.00000
    100      -4.7237      2.00000
    101      -4.6762      2.00000
    102      -4.6628      2.00000
    103      -4.6124      2.00000
    104      -4.5615      2.00000
    105      -4.5480      2.00000
    106      -4.5125      2.00000
    107      -4.4851      2.00000
    108      -4.4491      2.00000
    109      -4.2622      2.00000
    110      -4.2411      2.00000
    111      -4.2066      2.00000
    112      -4.2032      2.00000
    113      -4.1605      2.00000
    114      -4.0608      2.00000
    115      -4.0585      2.00000
    116      -4.0028      2.00000
    117      -3.4913      2.00000
    118      -3.2128      2.00000
    119      -3.0641      2.00000
    120      -2.9922      2.00000
    121      -2.6190      2.00000
    122      -2.6123      2.00000
    123      -2.5434      2.00000
    124      -2.5335      2.00000
    125      -2.4463      2.00000
    126      -2.4229      2.00000
    127      -2.4099      2.00000
    128      -2.3038      2.00000
    129      -2.3015      2.00000
    130      -2.2641      2.00000
    131      -2.2498      2.00000
    132      -2.1940      2.00000
    133      -2.1839      2.00000
    134      -2.1646      2.00000
    135      -2.1159      2.00000
    136      -2.1043      2.00000
    137      -2.0173      2.00000
    138      -2.0159      2.00000
    139      -1.9479      2.00000
    140      -1.9208      2.00000
    141      -1.8359      2.00000
    142      -1.8186      2.00000
    143      -1.7761      2.00000
    144      -1.7226      2.00000
    145      -1.4768      2.00000
    146      -1.4482      2.00000
    147      -1.2750      2.00000
    148      -1.2674      2.00000
    149      -1.1785      2.00000
    150      -1.1446      2.00000
    151      -1.0645      2.00000
    152      -1.0278      2.00001
    153      -1.0062      2.00005
    154      -0.8848      2.01527
    155      -0.8637      2.02856
    156      -0.8228      2.06392
    157       3.5474      0.00000
    158       3.5723      0.00000
    159       3.7186      0.00000
    160       3.7603      0.00000
    161       3.8010      0.00000
    162       3.8565      0.00000
    163       3.9199      0.00000
    164       3.9565      0.00000
    165       4.1946      0.00000
    166       4.2063      0.00000
    167       4.2886      0.00000
    168       4.3650      0.00000
    169       4.9100      0.00000
    170       5.3487      0.00000
    171       5.5835      0.00000
    172       5.7688      0.00000
    173       6.0290      0.00000
    174       6.1438      0.00000
    175       6.1574      0.00000
    176       6.3177      0.00000
    177       6.3361      0.00000
    178       6.4097      0.00000
    179       6.5728      0.00000
    180       6.7104      0.00000
    181       6.9485      0.00000
    182       6.9760      0.00000
    183       7.1229      0.00000
    184       7.1965      0.00000
    185       7.6626      0.00000
    186       7.6810      0.00000
    187       7.8111      0.00000
    188       7.9198      0.00000
    189       7.9334      0.00000
    190       8.0561      0.00000
    191       8.0924      0.00000
    192       8.1277      0.00000
    193       8.2230      0.00000
    194       8.2402      0.00000
    195       8.3946      0.00000
    196       8.5069      0.00000
    197       8.5415      0.00000
    198       8.6667      0.00000
    199       8.8132      0.00000
    200       8.8978      0.00000
    201       8.9012      0.00000
    202       9.0838      0.00000
    203       9.1821      0.00000
    204       9.2045      0.00000
    205       9.2533      0.00000
    206       9.4715      0.00000
    207       9.5551      0.00000
    208       9.6819      0.00000
    209       9.7511      0.00000
    210       9.8041      0.00000
    211       9.8847      0.00000
    212       9.9212      0.00000
    213       9.9909      0.00000
    214      10.0887      0.00000
    215      10.1226      0.00000
    216      10.2167      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0169      2.00000
      2     -21.9939      2.00000
      3     -21.9662      2.00000
      4     -21.9529      2.00000
      5     -21.8776      2.00000
      6     -21.8748      2.00000
      7     -21.8399      2.00000
      8     -21.8343      2.00000
      9     -21.8104      2.00000
     10     -21.7985      2.00000
     11     -21.7816      2.00000
     12     -21.7728      2.00000
     13     -20.0349      2.00000
     14     -20.0329      2.00000
     15     -20.0318      2.00000
     16     -20.0291      2.00000
     17     -19.7778      2.00000
     18     -19.7489      2.00000
     19     -19.7000      2.00000
     20     -19.6827      2.00000
     21     -19.6018      2.00000
     22     -19.5999      2.00000
     23     -19.5457      2.00000
     24     -19.5387      2.00000
     25     -19.5058      2.00000
     26     -19.4966      2.00000
     27     -19.4677      2.00000
     28     -19.4578      2.00000
     29     -14.4658      2.00000
     30     -14.4651      2.00000
     31     -14.4637      2.00000
     32     -14.4613      2.00000
     33      -9.8368      2.00000
     34      -9.8057      2.00000
     35      -9.7558      2.00000
     36      -9.7163      2.00000
     37      -9.6379      2.00000
     38      -9.6282      2.00000
     39      -9.5857      2.00000
     40      -9.5593      2.00000
     41      -9.3851      2.00000
     42      -9.2987      2.00000
     43      -9.2664      2.00000
     44      -9.2210      2.00000
     45      -8.7178      2.00000
     46      -8.7042      2.00000
     47      -8.5845      2.00000
     48      -8.5755      2.00000
     49      -8.4111      2.00000
     50      -8.3596      2.00000
     51      -8.3023      2.00000
     52      -8.2764      2.00000
     53      -8.2102      2.00000
     54      -8.1345      2.00000
     55      -8.1129      2.00000
     56      -7.9864      2.00000
     57      -7.5385      2.00000
     58      -7.5191      2.00000
     59      -7.4923      2.00000
     60      -7.4686      2.00000
     61      -7.3969      2.00000
     62      -7.3743      2.00000
     63      -7.3618      2.00000
     64      -7.3428      2.00000
     65      -7.0976      2.00000
     66      -7.0896      2.00000
     67      -7.0750      2.00000
     68      -7.0469      2.00000
     69      -6.7516      2.00000
     70      -6.6876      2.00000
     71      -6.6778      2.00000
     72      -6.6435      2.00000
     73      -6.5743      2.00000
     74      -6.5524      2.00000
     75      -6.4756      2.00000
     76      -6.4290      2.00000
     77      -6.3227      2.00000
     78      -6.3080      2.00000
     79      -6.2443      2.00000
     80      -6.2009      2.00000
     81      -5.9875      2.00000
     82      -5.9245      2.00000
     83      -5.8111      2.00000
     84      -5.7768      2.00000
     85      -5.6406      2.00000
     86      -5.6083      2.00000
     87      -5.5735      2.00000
     88      -5.5392      2.00000
     89      -5.5029      2.00000
     90      -5.4846      2.00000
     91      -5.4164      2.00000
     92      -5.3630      2.00000
     93      -5.2230      2.00000
     94      -5.1605      2.00000
     95      -5.1169      2.00000
     96      -5.1032      2.00000
     97      -4.8877      2.00000
     98      -4.8298      2.00000
     99      -4.7765      2.00000
    100      -4.7384      2.00000
    101      -4.6966      2.00000
    102      -4.6693      2.00000
    103      -4.6250      2.00000
    104      -4.6131      2.00000
    105      -4.5838      2.00000
    106      -4.5139      2.00000
    107      -4.4626      2.00000
    108      -4.4262      2.00000
    109      -4.2662      2.00000
    110      -4.2488      2.00000
    111      -4.2414      2.00000
    112      -4.2167      2.00000
    113      -4.1153      2.00000
    114      -4.0411      2.00000
    115      -4.0124      2.00000
    116      -3.8827      2.00000
    117      -3.3347      2.00000
    118      -3.1309      2.00000
    119      -2.9353      2.00000
    120      -2.8807      2.00000
    121      -2.8039      2.00000
    122      -2.7642      2.00000
    123      -2.6228      2.00000
    124      -2.5360      2.00000
    125      -2.4784      2.00000
    126      -2.4232      2.00000
    127      -2.3659      2.00000
    128      -2.3337      2.00000
    129      -2.2977      2.00000
    130      -2.2734      2.00000
    131      -2.2438      2.00000
    132      -2.2121      2.00000
    133      -2.1753      2.00000
    134      -2.1121      2.00000
    135      -2.0779      2.00000
    136      -2.0495      2.00000
    137      -2.0120      2.00000
    138      -1.9908      2.00000
    139      -1.9608      2.00000
    140      -1.9284      2.00000
    141      -1.8624      2.00000
    142      -1.8009      2.00000
    143      -1.7571      2.00000
    144      -1.7390      2.00000
    145      -1.4831      2.00000
    146      -1.4486      2.00000
    147      -1.3475      2.00000
    148      -1.2881      2.00000
    149      -1.2336      2.00000
    150      -1.1695      2.00000
    151      -1.1341      2.00000
    152      -1.1047      2.00000
    153      -0.9550      2.00083
    154      -0.8916      2.01215
    155      -0.8302      2.05810
    156      -0.7740      2.02502
    157       3.5948      0.00000
    158       3.6386      0.00000
    159       3.7006      0.00000
    160       3.7609      0.00000
    161       3.8254      0.00000
    162       3.8745      0.00000
    163       3.9012      0.00000
    164       3.9442      0.00000
    165       4.1286      0.00000
    166       4.2129      0.00000
    167       4.2617      0.00000
    168       4.3277      0.00000
    169       5.0676      0.00000
    170       5.4352      0.00000
    171       5.5028      0.00000
    172       5.7127      0.00000
    173       5.8470      0.00000
    174       5.9910      0.00000
    175       6.0467      0.00000
    176       6.1662      0.00000
    177       6.3450      0.00000
    178       6.3967      0.00000
    179       6.4607      0.00000
    180       6.6043      0.00000
    181       7.0559      0.00000
    182       7.1055      0.00000
    183       7.2683      0.00000
    184       7.3392      0.00000
    185       7.6647      0.00000
    186       7.7620      0.00000
    187       7.8538      0.00000
    188       7.9508      0.00000
    189       8.0370      0.00000
    190       8.0700      0.00000
    191       8.1411      0.00000
    192       8.2224      0.00000
    193       8.3422      0.00000
    194       8.3689      0.00000
    195       8.4285      0.00000
    196       8.4794      0.00000
    197       8.6135      0.00000
    198       8.6661      0.00000
    199       8.8263      0.00000
    200       8.9428      0.00000
    201       9.0512      0.00000
    202       9.1142      0.00000
    203       9.1676      0.00000
    204       9.2749      0.00000
    205       9.3040      0.00000
    206       9.4107      0.00000
    207       9.5108      0.00000
    208       9.5723      0.00000
    209       9.6619      0.00000
    210       9.7444      0.00000
    211       9.8148      0.00000
    212       9.8995      0.00000
    213       9.9862      0.00000
    214      10.0331      0.00000
    215      10.1083      0.00000
    216      10.1508      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9938      2.00000
      3     -21.9662      2.00000
      4     -21.9528      2.00000
      5     -21.8783      2.00000
      6     -21.8742      2.00000
      7     -21.8404      2.00000
      8     -21.8332      2.00000
      9     -21.8103      2.00000
     10     -21.7987      2.00000
     11     -21.7836      2.00000
     12     -21.7711      2.00000
     13     -20.0350      2.00000
     14     -20.0326      2.00000
     15     -20.0320      2.00000
     16     -20.0292      2.00000
     17     -19.7778      2.00000
     18     -19.7488      2.00000
     19     -19.7000      2.00000
     20     -19.6826      2.00000
     21     -19.6017      2.00000
     22     -19.6000      2.00000
     23     -19.5457      2.00000
     24     -19.5392      2.00000
     25     -19.5048      2.00000
     26     -19.4974      2.00000
     27     -19.4664      2.00000
     28     -19.4589      2.00000
     29     -14.4658      2.00000
     30     -14.4652      2.00000
     31     -14.4636      2.00000
     32     -14.4613      2.00000
     33      -9.8366      2.00000
     34      -9.8057      2.00000
     35      -9.7556      2.00000
     36      -9.7168      2.00000
     37      -9.6383      2.00000
     38      -9.6273      2.00000
     39      -9.5854      2.00000
     40      -9.5598      2.00000
     41      -9.3853      2.00000
     42      -9.2985      2.00000
     43      -9.2662      2.00000
     44      -9.2212      2.00000
     45      -8.7158      2.00000
     46      -8.7062      2.00000
     47      -8.5840      2.00000
     48      -8.5763      2.00000
     49      -8.4111      2.00000
     50      -8.3594      2.00000
     51      -8.3021      2.00000
     52      -8.2765      2.00000
     53      -8.2106      2.00000
     54      -8.1347      2.00000
     55      -8.1125      2.00000
     56      -7.9861      2.00000
     57      -7.5385      2.00000
     58      -7.5187      2.00000
     59      -7.4922      2.00000
     60      -7.4693      2.00000
     61      -7.3982      2.00000
     62      -7.3726      2.00000
     63      -7.3623      2.00000
     64      -7.3429      2.00000
     65      -7.0975      2.00000
     66      -7.0904      2.00000
     67      -7.0742      2.00000
     68      -7.0471      2.00000
     69      -6.7518      2.00000
     70      -6.6865      2.00000
     71      -6.6774      2.00000
     72      -6.6446      2.00000
     73      -6.5741      2.00000
     74      -6.5530      2.00000
     75      -6.4762      2.00000
     76      -6.4286      2.00000
     77      -6.3219      2.00000
     78      -6.3074      2.00000
     79      -6.2445      2.00000
     80      -6.2015      2.00000
     81      -5.9875      2.00000
     82      -5.9249      2.00000
     83      -5.8104      2.00000
     84      -5.7779      2.00000
     85      -5.6404      2.00000
     86      -5.6083      2.00000
     87      -5.5731      2.00000
     88      -5.5389      2.00000
     89      -5.5031      2.00000
     90      -5.4837      2.00000
     91      -5.4156      2.00000
     92      -5.3644      2.00000
     93      -5.2226      2.00000
     94      -5.1627      2.00000
     95      -5.1178      2.00000
     96      -5.1012      2.00000
     97      -4.8876      2.00000
     98      -4.8298      2.00000
     99      -4.7760      2.00000
    100      -4.7384      2.00000
    101      -4.6967      2.00000
    102      -4.6692      2.00000
    103      -4.6253      2.00000
    104      -4.6131      2.00000
    105      -4.5837      2.00000
    106      -4.5140      2.00000
    107      -4.4627      2.00000
    108      -4.4262      2.00000
    109      -4.2664      2.00000
    110      -4.2484      2.00000
    111      -4.2412      2.00000
    112      -4.2168      2.00000
    113      -4.1160      2.00000
    114      -4.0410      2.00000
    115      -4.0123      2.00000
    116      -3.8826      2.00000
    117      -3.3347      2.00000
    118      -3.1310      2.00000
    119      -2.9353      2.00000
    120      -2.8806      2.00000
    121      -2.8041      2.00000
    122      -2.7644      2.00000
    123      -2.6225      2.00000
    124      -2.5360      2.00000
    125      -2.4785      2.00000
    126      -2.4231      2.00000
    127      -2.3660      2.00000
    128      -2.3339      2.00000
    129      -2.2971      2.00000
    130      -2.2723      2.00000
    131      -2.2434      2.00000
    132      -2.2130      2.00000
    133      -2.1742      2.00000
    134      -2.1139      2.00000
    135      -2.0779      2.00000
    136      -2.0490      2.00000
    137      -2.0130      2.00000
    138      -1.9914      2.00000
    139      -1.9604      2.00000
    140      -1.9283      2.00000
    141      -1.8611      2.00000
    142      -1.8016      2.00000
    143      -1.7559      2.00000
    144      -1.7402      2.00000
    145      -1.4835      2.00000
    146      -1.4482      2.00000
    147      -1.3476      2.00000
    148      -1.2883      2.00000
    149      -1.2344      2.00000
    150      -1.1686      2.00000
    151      -1.1337      2.00000
    152      -1.1043      2.00000
    153      -0.9556      2.00081
    154      -0.8909      2.01243
    155      -0.8304      2.05792
    156      -0.7742      2.02562
    157       3.5939      0.00000
    158       3.6398      0.00000
    159       3.7006      0.00000
    160       3.7615      0.00000
    161       3.8228      0.00000
    162       3.8749      0.00000
    163       3.9028      0.00000
    164       3.9443      0.00000
    165       4.1276      0.00000
    166       4.2145      0.00000
    167       4.2605      0.00000
    168       4.3280      0.00000
    169       5.0674      0.00000
    170       5.4355      0.00000
    171       5.5028      0.00000
    172       5.7123      0.00000
    173       5.8475      0.00000
    174       5.9905      0.00000
    175       6.0469      0.00000
    176       6.1664      0.00000
    177       6.3451      0.00000
    178       6.3964      0.00000
    179       6.4607      0.00000
    180       6.6038      0.00000
    181       7.0560      0.00000
    182       7.1057      0.00000
    183       7.2679      0.00000
    184       7.3400      0.00000
    185       7.6647      0.00000
    186       7.7638      0.00000
    187       7.8530      0.00000
    188       7.9521      0.00000
    189       8.0364      0.00000
    190       8.0698      0.00000
    191       8.1405      0.00000
    192       8.2211      0.00000
    193       8.3414      0.00000
    194       8.3689      0.00000
    195       8.4289      0.00000
    196       8.4791      0.00000
    197       8.6132      0.00000
    198       8.6648      0.00000
    199       8.8271      0.00000
    200       8.9438      0.00000
    201       9.0513      0.00000
    202       9.1144      0.00000
    203       9.1677      0.00000
    204       9.2745      0.00000
    205       9.3037      0.00000
    206       9.4116      0.00000
    207       9.5104      0.00000
    208       9.5722      0.00000
    209       9.6618      0.00000
    210       9.7454      0.00000
    211       9.8146      0.00000
    212       9.8995      0.00000
    213       9.9866      0.00000
    214      10.0327      0.00000
    215      10.1087      0.00000
    216      10.1505      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.561   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.558   0.000   5.128
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.873   1.699   0.000   2.572
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.915  10.685
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.942 131.256  39.663 249.860

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.57: real time    7.57
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.94489 -2963.08065 -3822.55269    -0.13478     0.41754     0.89936
  Hartree  3196.19533  3662.02896  3273.05108     0.00650     0.14867     0.37230
  E(xc)   -1437.37802 -1434.97645 -1436.85689    -0.00059     0.00044     0.00084
  Local   -3194.62057 -4502.89898 -3304.29891     0.11764    -0.53590    -1.16453
  n-local  -948.33142  -979.37329  -965.22365    -0.00646     0.02314    -0.00390
  augment   313.68804   319.27768   317.87456     0.00273    -0.01021    -0.00382
  Kinetic  5261.07277  5253.89917  5293.44201     0.04056    -0.13831    -0.04870
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.87499     0.07019     0.62925     0.02560    -0.09465     0.05155
  in kB       1.83459     0.14716     1.31934     0.05367    -0.19845     0.10808
  external pressure =        1.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.589E-03 -.243E-03 0.249E-03
   -.100E+03 0.911E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.402E-03 -.228E-03 0.822E-04
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.191E-03 0.597E-03 -.153E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.169E-03 0.592E-03 -.321E-04
   0.834E+02 -.987E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   -.230E-03 0.583E-03 0.146E-03
   -.834E+02 0.987E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.397E-03 0.228E-03 -.113E-04
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.363E-03 0.172E-03 0.122E-04
   -.833E+02 -.985E+02 -.105E+03   0.122E+03 0.911E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.762E-03 -.610E-03 0.364E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.768E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.415E-03 0.670E-04 -.110E-03
   0.758E+02 0.886E+02 0.126E+03   -.112E+03 -.766E+02 -.145E+03   0.364E+02 -.120E+02 0.195E+02   -.593E-03 0.316E-03 0.342E-04
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.466E-04 -.214E-03 0.201E-03
   0.758E+02 -.890E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.301E-03 0.149E-03 -.254E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.158E-04 0.388E-04 -.116E-03
   0.641E+02 0.751E+02 0.128E+03   -.471E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.113E-02 0.118E-02 0.129E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.422E-03 -.179E-03 0.242E-03
   0.639E+02 -.753E+02 0.128E+03   -.470E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.446E-03 0.137E-03 -.378E-03
   -.820E+02 -.159E+03 -.480E+01   0.913E+02 0.182E+03 -.287E+02   -.930E+01 -.229E+02 0.335E+02   0.183E-03 -.399E-03 0.131E-03
   0.819E+02 0.160E+03 -.479E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.495E-03 -.889E-04 -.215E-03
   -.819E+02 0.160E+03 -.482E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.147E-03 -.230E-03 0.134E-03
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.594E-03 0.169E-03 -.215E-03
   0.993E+01 -.161E+03 0.409E+01   -.197E+02 0.185E+03 0.294E+02   0.976E+01 -.247E+02 -.336E+02   0.372E-02 0.202E-03 0.105E-02
   -.996E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.338E+02   -.435E-03 -.250E-03 -.199E-03
   0.996E+01 0.161E+03 0.414E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   0.741E-03 0.333E-03 -.898E-04
   -.995E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   -.352E-04 0.219E-03 -.116E-03
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.494E+01 0.395E+01   -.106E-03 0.731E-04 -.104E-03
   0.587E+02 -.811E+02 0.410E+02   -.631E+02 0.860E+02 -.449E+02   0.439E+01 -.494E+01 0.395E+01   0.313E-03 -.369E-03 0.556E-03
   -.587E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.494E+01 0.395E+01   0.214E-03 0.392E-03 -.699E-04
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.166E-03 -.272E-04 0.119E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   -.278E-03 -.765E-04 -.462E-05
   -.425E+02 -.389E+02 -.921E+02   0.455E+02 0.423E+02 0.984E+02   -.301E+01 -.343E+01 -.637E+01   -.140E-03 0.372E-03 -.147E-03
   0.425E+02 -.387E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.636E+01   0.107E-03 -.853E-04 0.200E-03
   -.425E+02 0.387E+02 -.921E+02   0.455E+02 -.422E+02 0.984E+02   -.301E+01 0.343E+01 -.637E+01   -.928E-04 0.364E-03 -.206E-03
   -.267E+02 0.111E+03 -.600E+01   0.269E+02 -.119E+03 0.602E+01   -.275E+00 0.783E+01 0.101E+00   0.292E-03 -.122E-02 -.815E-03
   0.271E+02 -.110E+03 -.467E+01   -.274E+02 0.118E+03 0.452E+01   0.290E+00 -.777E+01 0.151E+00   -.279E-03 -.346E-03 -.146E-03
   -.271E+02 -.110E+03 -.467E+01   0.274E+02 0.118E+03 0.452E+01   -.290E+00 -.777E+01 0.151E+00   0.493E-04 0.215E-03 -.839E-04
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.290E+00 0.777E+01 0.151E+00   0.203E-03 0.285E-03 0.307E-04
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.195E-04 0.637E-04 -.433E-04
   0.326E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.253E+02   0.316E+01 -.372E+01 0.292E+01   0.923E-04 0.413E-04 0.271E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   0.363E-04 0.223E-05 0.415E-04
   0.327E+02 0.361E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.537E-04 -.136E-03 -.421E-04
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.742E-04 -.603E-04 -.174E-04
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.504E+02   -.222E+01 -.247E+01 -.466E+01   0.403E-04 -.332E-04 0.398E-05
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.788E-04 -.380E-04 -.500E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.237E-04 0.487E-04 0.457E-05
   -.706E+01 0.547E+02 -.824E+00   0.737E+01 -.604E+02 0.745E+00   -.314E+00 0.570E+01 0.100E+00   0.127E-03 -.324E-03 -.141E-03
   0.709E+01 -.548E+02 -.743E+00   -.740E+01 0.604E+02 0.645E+00   0.312E+00 -.569E+01 0.947E-01   -.793E-04 -.106E-03 -.877E-05
   -.709E+01 -.548E+02 -.743E+00   0.740E+01 0.605E+02 0.645E+00   -.312E+00 -.569E+01 0.946E-01   -.326E-04 0.119E-03 0.671E-04
   0.709E+01 0.548E+02 -.745E+00   -.740E+01 -.604E+02 0.647E+00   0.312E+00 0.569E+01 0.946E-01   0.653E-04 0.108E-03 0.339E-04
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.337E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.272E-05 -.116E-03 0.192E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.845E-04 -.829E-04 -.604E-05
   -.118E+02 0.278E+02 0.235E+02   0.123E+02 -.337E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.149E-05 0.267E-04 -.269E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.680E-04 0.867E-04 -.150E-04
   0.360E+01 0.243E+02 0.305E+02   -.287E+01 -.290E+02 -.352E+02   -.728E+00 0.464E+01 0.479E+01   -.309E-04 0.115E-04 0.712E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.122E-03 -.105E-03 0.547E-04
   0.360E+01 -.244E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.733E-04 0.215E-03 -.962E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.352E+02   0.728E+00 0.464E+01 0.479E+01   -.111E-03 0.566E-04 0.427E-04
   -.389E+02 0.809E+00 -.191E+02   0.436E+02 -.180E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.235E-04 -.978E-04 0.107E-03
   0.389E+02 -.800E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.437E-04 -.815E-04 0.639E-04
   -.389E+02 -.841E+00 -.191E+02   0.436E+02 0.183E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.122E-03 0.322E-03 -.592E-04
   0.389E+02 0.800E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.278E-04 0.644E-04 -.358E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.427E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.238E-03 -.202E-03 -.107E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.242E-04 -.499E-04 0.133E-04
   0.221E+02 0.365E+02 -.287E+02   -.229E+02 -.426E+02 0.321E+02   0.831E+00 0.615E+01 -.346E+01   -.313E-03 0.121E-03 -.414E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.898E-05 0.650E-04 0.263E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.146E-03 -.116E-03 -.155E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.370E-04 -.476E-04 0.297E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.376E+02 0.352E+02   -.434E+00 -.528E+01 -.467E+01   -.650E-04 0.276E-03 0.818E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.193E-05 0.640E-04 0.127E-04
   -.511E+02 0.374E+00 0.463E+02   0.561E+02 0.873E-01 -.493E+02   -.495E+01 -.467E+00 0.294E+01   0.172E-03 -.390E-03 0.185E-03
   0.511E+02 -.340E+00 0.463E+02   -.561E+02 -.119E+00 -.493E+02   0.495E+01 0.465E+00 0.294E+01   0.405E-03 -.454E-03 0.218E-03
   -.511E+02 -.551E+00 0.465E+02   0.561E+02 0.874E-01 -.494E+02   -.494E+01 0.467E+00 0.293E+01   0.985E-04 0.651E-03 -.494E-03
   0.511E+02 0.331E+00 0.463E+02   -.561E+02 0.128E+00 -.493E+02   0.495E+01 -.465E+00 0.294E+01   -.311E-03 0.367E-03 0.278E-04
   0.140E+03 0.201E+02 0.403E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.484E-03 -.738E-03 -.282E-03
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.234E-03 -.284E-03 0.393E-04
   0.140E+03 -.204E+02 0.412E+01   -.168E+03 0.253E+02 -.197E+02   0.275E+02 -.495E+01 0.156E+02   -.370E-03 0.566E-03 -.218E-04
   -.140E+03 0.201E+02 0.403E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.169E-03 0.384E-03 0.234E-03
   -.310E+02 0.560E+01 -.119E+01   0.303E+02 -.574E+01 0.106E+01   0.641E+00 0.145E+00 0.123E+00   -.219E-03 -.121E-02 -.917E-03
   0.308E+02 -.537E+01 -.623E-01   -.301E+02 0.556E+01 -.678E-01   -.642E+00 -.181E+00 0.114E+00   -.219E-02 -.175E-02 0.116E-02
   -.310E+02 -.557E+01 -.110E+01   0.304E+02 0.571E+01 0.978E+00   0.641E+00 -.144E+00 0.115E+00   -.136E-03 0.700E-03 0.638E-04
   0.310E+02 0.549E+01 -.113E+01   -.303E+02 -.564E+01 0.101E+01   -.644E+00 0.148E+00 0.114E+00   0.193E-02 0.261E-02 -.462E-03
 -----------------------------------------------------------------------------------------------
   0.588E-01 0.177E+00 -.872E+02   -.174E-12 -.124E-12 0.289E-13   -.605E-01 -.182E+00 0.870E+02   0.330E-02 0.267E-02 -.362E-04


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.007420      0.001318      0.002850
      5.85174      4.41008      7.77832         0.009025     -0.002226      0.003354
      7.23227      0.58482      2.05292        -0.009002      0.000613      0.002272
      1.49040      7.06570      7.77832         0.007535      0.002141      0.002385
      1.17849      1.78907      2.03720        -0.001483      0.006945      0.001818
      7.54419      5.86146      7.76259         0.003275     -0.006759      0.003467
      5.53982      2.03619      2.03720        -0.003344     -0.005147      0.004513
      3.18285      5.61433      7.76259        -0.000317      0.007351      0.004089
      3.88750      5.58035      0.47905        -0.001281      0.001072     -0.001232
      4.83517      2.07017      6.20445        -0.001042      0.003721     -0.003636
      8.24884      5.89543      0.47905        -0.001711     -0.001225     -0.000505
      0.47384      1.75509      6.20445         0.001908      0.001964     -0.001817
      2.19921      7.04183      0.44383         0.003129     -0.000588     -0.000887
      6.52346      0.60869      6.16923        -0.004336      0.002264     -0.000202
      6.56055      4.43396      0.44383         0.002832      0.000353     -0.000167
      2.16213      3.21657      6.16923        -0.000879      0.000721     -0.002840
      4.95944      4.93485      3.06032         0.002834     -0.036574     -0.009047
      3.76324      2.71567      8.78572        -0.001919      0.004354     -0.006076
      0.59810      6.54093      3.06032         0.001782      0.004414     -0.006392
      8.12457      1.10959      8.78572        -0.002044     -0.004323     -0.005984
      4.40000      4.88488      5.22096         0.040216     -0.165861     -0.120221
      4.32268      2.77314     10.94636         0.000187      0.006093      0.002958
      0.03866      6.59841      5.22096        -0.000247      0.006450      0.002746
      8.68401      1.05212     10.94636         0.000108     -0.006121      0.001864
      2.37244      2.12406      1.73943         0.013408     -0.017463     -0.013990
      6.35023      5.52646      7.46483        -0.016463      0.018299     -0.014928
      6.73378      1.70120      1.73943         0.016189      0.014904     -0.013560
      1.98889      5.94933      7.46483        -0.012678     -0.017796     -0.014097
      2.81168      6.04831      0.95156        -0.005958     -0.006565      0.013122
      5.91099      1.60222      6.67695         0.008800      0.006117      0.014184
      7.17302      5.42748      0.95156        -0.004863      0.006978      0.012350
      1.54966      2.22304      6.67695         0.005577     -0.008533      0.013879
      4.70718      4.30298      4.13649        -0.035617      0.173158      0.119810
      4.01549      3.34754      9.86189         0.000664     -0.014160      0.004701
      0.34584      7.17281      4.13649        -0.000716     -0.014643      0.005690
      8.37683      0.47772      9.86189         0.000731      0.014360      0.004953
      2.98832      1.39735      1.17067        -0.001034      0.002230      0.000976
      5.73435      6.25318      6.89606         0.001139     -0.003158      0.001334
      7.34966      2.42791      1.17067        -0.001066     -0.002152      0.000925
      1.37301      5.22261      6.89606         0.001032      0.002395      0.001029
      2.37727      5.57205      1.85315         0.000123      0.001253     -0.000496
      6.34540      2.07847      7.57855        -0.000553     -0.001076     -0.000557
      6.73861      5.90374      1.85315         0.000417     -0.000854     -0.000490
      1.98406      1.74679      7.57855        -0.000374      0.001140     -0.000634
      4.76269      3.19589      4.11436        -0.007556      0.010584      0.023211
      3.95998      4.45464      9.83976         0.000144     -0.000912     -0.001315
      0.40136      0.62937      4.11436        -0.000164     -0.000925     -0.001271
      8.32132      7.02115      9.83976         0.000164      0.001006     -0.001330
      0.71609      4.85159      3.46300        -0.000634      0.002711      0.001458
      8.00658      2.79893      9.18840         0.000739     -0.002332      0.001366
      5.07743      6.62420      3.46300        -0.000929      0.000312      0.004249
      3.64524      1.02633      9.18840         0.000701      0.002351      0.001386
      0.74117      3.15247      3.13074        -0.002839      0.007564      0.007819
      7.98150      4.49805      8.85614         0.002777     -0.007332      0.007610
      5.10251      0.67279      3.13074        -0.003043     -0.008878      0.008317
      3.62016      6.97773      8.85614         0.002666      0.007180      0.007356
      1.38574      3.72703      4.60455        -0.002710      0.003030     -0.006859
      7.33694      3.92350     10.32994         0.002768     -0.002672     -0.007139
      5.74708      0.09823      4.60455        -0.003031     -0.003973     -0.007353
      2.97560      7.55229     10.32994         0.002740      0.002725     -0.007062
      7.95018      4.68042      4.99747         0.003358     -0.003567     -0.001580
      0.77249      2.97011     10.72287        -0.003647      0.003888     -0.001621
      3.58884      6.79537      4.99747         0.006173      0.001155     -0.002712
      5.13383      0.85515     10.72287        -0.003603     -0.003809     -0.001659
      8.13240      3.03149      5.17369        -0.000552      0.006743     -0.003824
      0.59027      4.61903     10.89909         0.000658     -0.006773     -0.003949
      3.77106      0.79377      5.17369        -0.000912     -0.007338     -0.005148
      4.95161      6.85675     10.89909         0.000626      0.006831     -0.003966
      0.63090      3.88174      3.88237         0.009077     -0.005518     -0.001567
      8.09177      3.76879      9.60776        -0.009287      0.005318     -0.001284
      4.99224      7.59405      3.88237         0.008161      0.004296     -0.001781
      3.73043      0.05648      9.60776        -0.009323     -0.005110     -0.001099
      8.04581      3.79255      4.47702        -0.010736     -0.004232      0.003209
      0.67686      3.85797     10.20242         0.010488      0.004129      0.003669
      3.68447      0.03271      4.47702        -0.012463      0.011320      0.002574
      5.03820      7.61781     10.20242         0.010594     -0.004028      0.003215
      4.72373      3.82033      1.26521         0.000500      0.000674     -0.004662
      3.99894      3.83020      6.99060         0.001827      0.011319     -0.012683
      0.36239      0.00493      1.26521         0.000894     -0.000854     -0.001594
      8.36028      7.64559      6.99060        -0.000195     -0.000270     -0.001494
 -----------------------------------------------------------------------------------
    total drift:                                0.001637     -0.003049     -0.155300


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62127735 eV

  energy  without entropy=     -482.63854201  energy(sigma->0) =     -482.62703224

 d Force =-0.4609337E-03[-0.942E-03, 0.205E-04]  d Energy =-0.4503793E-03-0.106E-04
 d Force = 0.1236127E+01[ 0.124E+01, 0.123E+01]  d Ewald  = 0.1236154E+01-0.267E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  23/ 66
  Displacement:        1/  2
  Total:              45/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   40.32: real time   40.42


----------------------------------------- Iteration   47(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.78: real time    4.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.86: real time    4.87

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.1301462E-03  (-0.9275074E-01)
 number of electron     312.0020711 magnetization 
 augmentation part       51.5890187 magnetization 

 Broyden mixing:
  rms(total) = 0.17312E-01    rms(broyden)= 0.17105E-01
  rms(prec ) = 0.19013E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10617.71452089
  -Hartree energ DENC   =    -10133.47126438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33910383
  PAW double counting   =     28137.55748043   -28898.68823929
  entropy T*S    EENTRO =         0.01723279
  eigenvalues    EBANDS =     -2545.05013814
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62114717 eV

  energy without entropy =     -482.63837996  energy(sigma->0) =     -482.62689143


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.44: real time    5.44
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.52: real time    5.53

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.3393458E-03  (-0.7107197E-03)
 number of electron     312.0020711 magnetization 
 augmentation part       51.5884708 magnetization 

 Broyden mixing:
  rms(total) = 0.89900E-02    rms(broyden)= 0.89739E-02
  rms(prec ) = 0.10291E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5770
  1.5770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10617.71452089
  -Hartree energ DENC   =    -10133.66304817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35138008
  PAW double counting   =     28141.74773455   -28902.88384572
  entropy T*S    EENTRO =         0.01725631
  eigenvalues    EBANDS =     -2544.86564115
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62148652 eV

  energy without entropy =     -482.63874283  energy(sigma->0) =     -482.62723862


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.71: real time    5.72
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.79: real time    5.80

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) : 0.1242295E-03  (-0.4746746E-04)
 number of electron     312.0020711 magnetization 
 augmentation part       51.5881915 magnetization 

 Broyden mixing:
  rms(total) = 0.28837E-02    rms(broyden)= 0.28805E-02
  rms(prec ) = 0.32286E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5523
  1.0002  2.1045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10617.71452089
  -Hartree energ DENC   =    -10133.76356670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35657535
  PAW double counting   =     28144.52804319   -28905.67942086
  entropy T*S    EENTRO =         0.01723897
  eigenvalues    EBANDS =     -2544.75490981
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62136229 eV

  energy without entropy =     -482.63860126  energy(sigma->0) =     -482.62710861


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.50: real time    5.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.58: real time   14.63

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) :-0.1277563E-05  (-0.9118990E-05)
 number of electron     312.0020711 magnetization 
 augmentation part       51.5882808 magnetization 

 Broyden mixing:
  rms(total) = 0.14309E-02    rms(broyden)= 0.14301E-02
  rms(prec ) = 0.16106E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5905
  2.3436  1.2140  1.2140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10617.71452089
  -Hartree energ DENC   =    -10133.77001940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35656551
  PAW double counting   =     28145.49588269   -28906.64680710
  entropy T*S    EENTRO =         0.01722243
  eigenvalues    EBANDS =     -2544.74888528
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62136357 eV

  energy without entropy =     -482.63858599  energy(sigma->0) =     -482.62710438


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.64: real time    5.64
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.71: real time    5.73

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.1135249E-05  (-0.1234162E-05)
 number of electron     312.0020711 magnetization 
 augmentation part       51.5882254 magnetization 

 Broyden mixing:
  rms(total) = 0.42967E-03    rms(broyden)= 0.42914E-03
  rms(prec ) = 0.50930E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4775
  2.4174  1.3096  1.3096  0.8732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10617.71452089
  -Hartree energ DENC   =    -10133.77403729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35660511
  PAW double counting   =     28146.09489787   -28907.24611237
  entropy T*S    EENTRO =         0.01721467
  eigenvalues    EBANDS =     -2544.74460800
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62136243 eV

  energy without entropy =     -482.63857710  energy(sigma->0) =     -482.62710065


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(   6)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.78: real time    5.79
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.83: real time    5.85

 eigenvalue-minimisations  :  4872
 total energy-change (2. order) :-0.7203153E-07  (-0.2383276E-06)
 number of electron     312.0020711 magnetization 
 augmentation part       51.5882254 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10617.71452089
  -Hartree energ DENC   =    -10133.77286036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35648452
  PAW double counting   =     28146.18803926   -28907.33843604
  entropy T*S    EENTRO =         0.01721513
  eigenvalues    EBANDS =     -2544.74648260
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62136250 eV

  energy without entropy =     -482.63857763  energy(sigma->0) =     -482.62710088


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8684
   2-  1s   -505.8702
   3-  1s   -505.8685
   4-  1s   -505.8701
   5-  1s   -506.0265
   6-  1s   -506.0278
   7-  1s   -506.0257
   8-  1s   -506.0287
   9-  1s   -506.0318
  10-  1s   -506.0299
  11-  1s   -506.0317
  12-  1s   -506.0314
  13-  1s   -506.1468
  14-  1s   -506.1463
  15-  1s   -506.1466
  16-  1s   -506.1459
  17-  1s   -505.9682
  18-  1s   -505.9739
  19-  1s   -505.9742
  20-  1s   -505.9739
  21-  1s   -505.9188
  22-  1s   -505.9159
  23-  1s   -505.9166
  24-  1s   -505.9161
  25-  1s   -267.2565
  26-  1s   -267.2589
  27-  1s   -267.2561
  28-  1s   -267.2586
  29-  1s   -267.3739
  30-  1s   -267.3729
  31-  1s   -267.3736
  32-  1s   -267.3735
  33-  1s   -267.2634
  34-  1s   -267.2749
  35-  1s   -267.2754
  36-  1s   -267.2751
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3140
  70-  1s   -378.3145
  71-  1s   -378.3157
  72-  1s   -378.3146
  73-  1s   -376.6133
  74-  1s   -376.6141
  75-  1s   -376.6195
  76-  1s   -376.6140
  77-  1s  -9518.5424  2s  -1151.9864  2p   -997.6367  3s   -123.5708  3p    -77.7682
     
  78-  1s  -9518.5423  2s  -1151.9866  2p   -997.6368  3s   -123.5717  3p    -77.7691
     
  79-  1s  -9518.5433  2s  -1151.9873  2p   -997.6376  3s   -123.5717  3p    -77.7691
     
  80-  1s  -9518.5430  2s  -1151.9871  2p   -997.6374  3s   -123.5716  3p    -77.7689
     

 E-fermi :  -0.6833     XC(G=0):  -8.6683     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0702      2.00000
      2     -22.0258      2.00000
      3     -21.9414      2.00000
      4     -21.9396      2.00000
      5     -21.8699      2.00000
      6     -21.8681      2.00000
      7     -21.8417      2.00000
      8     -21.8265      2.00000
      9     -21.8111      2.00000
     10     -21.7904      2.00000
     11     -21.7843      2.00000
     12     -21.7698      2.00000
     13     -20.0429      2.00000
     14     -20.0357      2.00000
     15     -20.0323      2.00000
     16     -20.0314      2.00000
     17     -19.8465      2.00000
     18     -19.7950      2.00000
     19     -19.6583      2.00000
     20     -19.6537      2.00000
     21     -19.6005      2.00000
     22     -19.5825      2.00000
     23     -19.5647      2.00000
     24     -19.5466      2.00000
     25     -19.5219      2.00000
     26     -19.4718      2.00000
     27     -19.4677      2.00000
     28     -19.4650      2.00000
     29     -14.4706      2.00000
     30     -14.4687      2.00000
     31     -14.4624      2.00000
     32     -14.4612      2.00000
     33      -9.9358      2.00000
     34      -9.8823      2.00000
     35      -9.8636      2.00000
     36      -9.8044      2.00000
     37      -9.7410      2.00000
     38      -9.6697      2.00000
     39      -9.5968      2.00000
     40      -9.5909      2.00000
     41      -9.2700      2.00000
     42      -9.1524      2.00000
     43      -9.1308      2.00000
     44      -9.0385      2.00000
     45      -8.5989      2.00000
     46      -8.5969      2.00000
     47      -8.5925      2.00000
     48      -8.5712      2.00000
     49      -8.5229      2.00000
     50      -8.5220      2.00000
     51      -8.2622      2.00000
     52      -8.2455      2.00000
     53      -8.2320      2.00000
     54      -8.2251      2.00000
     55      -7.8174      2.00000
     56      -7.6450      2.00000
     57      -7.6280      2.00000
     58      -7.6089      2.00000
     59      -7.5406      2.00000
     60      -7.4430      2.00000
     61      -7.4297      2.00000
     62      -7.4198      2.00000
     63      -7.3544      2.00000
     64      -7.3376      2.00000
     65      -7.1534      2.00000
     66      -7.1371      2.00000
     67      -7.1300      2.00000
     68      -7.0489      2.00000
     69      -6.8058      2.00000
     70      -6.7700      2.00000
     71      -6.7397      2.00000
     72      -6.7315      2.00000
     73      -6.6528      2.00000
     74      -6.5515      2.00000
     75      -6.4873      2.00000
     76      -6.3987      2.00000
     77      -6.2675      2.00000
     78      -6.2072      2.00000
     79      -6.1114      2.00000
     80      -6.0839      2.00000
     81      -6.0543      2.00000
     82      -5.9086      2.00000
     83      -5.7589      2.00000
     84      -5.7169      2.00000
     85      -5.6818      2.00000
     86      -5.5991      2.00000
     87      -5.5757      2.00000
     88      -5.5552      2.00000
     89      -5.4957      2.00000
     90      -5.4485      2.00000
     91      -5.4191      2.00000
     92      -5.4035      2.00000
     93      -5.3030      2.00000
     94      -5.2352      2.00000
     95      -5.1453      2.00000
     96      -5.0674      2.00000
     97      -4.9870      2.00000
     98      -4.9597      2.00000
     99      -4.8248      2.00000
    100      -4.7703      2.00000
    101      -4.7547      2.00000
    102      -4.6333      2.00000
    103      -4.5856      2.00000
    104      -4.5690      2.00000
    105      -4.5185      2.00000
    106      -4.4820      2.00000
    107      -4.4393      2.00000
    108      -4.4192      2.00000
    109      -4.2604      2.00000
    110      -4.2431      2.00000
    111      -4.2034      2.00000
    112      -4.1350      2.00000
    113      -4.0986      2.00000
    114      -3.8949      2.00000
    115      -3.7721      2.00000
    116      -3.7672      2.00000
    117      -3.7463      2.00000
    118      -3.3489      2.00000
    119      -2.9818      2.00000
    120      -2.8441      2.00000
    121      -2.8109      2.00000
    122      -2.7218      2.00000
    123      -2.6717      2.00000
    124      -2.6628      2.00000
    125      -2.5900      2.00000
    126      -2.5053      2.00000
    127      -2.4763      2.00000
    128      -2.4437      2.00000
    129      -2.3618      2.00000
    130      -2.3139      2.00000
    131      -2.2925      2.00000
    132      -2.2900      2.00000
    133      -2.2028      2.00000
    134      -2.1692      2.00000
    135      -2.1078      2.00000
    136      -2.0876      2.00000
    137      -2.0763      2.00000
    138      -2.0550      2.00000
    139      -1.8713      2.00000
    140      -1.8641      2.00000
    141      -1.8261      2.00000
    142      -1.6537      2.00000
    143      -1.6407      2.00000
    144      -1.6276      2.00000
    145      -1.3526      2.00000
    146      -1.3061      2.00000
    147      -1.3048      2.00000
    148      -1.2426      2.00000
    149      -1.2410      2.00000
    150      -1.2146      2.00000
    151      -1.1655      2.00000
    152      -1.0580      2.00000
    153      -1.0279      2.00001
    154      -0.8166      2.06784
    155      -0.7468      1.87007
    156      -0.6971      1.23085
    157       3.5934      0.00000
    158       3.6326      0.00000
    159       3.6943      0.00000
    160       3.7637      0.00000
    161       3.7831      0.00000
    162       3.8924      0.00000
    163       4.0248      0.00000
    164       4.0735      0.00000
    165       4.1156      0.00000
    166       4.1300      0.00000
    167       4.2131      0.00000
    168       4.3938      0.00000
    169       4.6200      0.00000
    170       5.1050      0.00000
    171       5.7008      0.00000
    172       5.8610      0.00000
    173       6.0735      0.00000
    174       6.1390      0.00000
    175       6.3194      0.00000
    176       6.3980      0.00000
    177       6.5806      0.00000
    178       6.5972      0.00000
    179       6.7144      0.00000
    180       6.7670      0.00000
    181       6.8683      0.00000
    182       7.1132      0.00000
    183       7.1330      0.00000
    184       7.4115      0.00000
    185       7.4696      0.00000
    186       7.6091      0.00000
    187       7.7285      0.00000
    188       7.7433      0.00000
    189       7.8674      0.00000
    190       7.9208      0.00000
    191       8.0117      0.00000
    192       8.2297      0.00000
    193       8.2332      0.00000
    194       8.2650      0.00000
    195       8.3172      0.00000
    196       8.4371      0.00000
    197       8.5578      0.00000
    198       8.7075      0.00000
    199       8.7356      0.00000
    200       8.7646      0.00000
    201       8.9242      0.00000
    202       9.0863      0.00000
    203       9.2599      0.00000
    204       9.2756      0.00000
    205       9.2808      0.00000
    206       9.3792      0.00000
    207       9.4427      0.00000
    208       9.5959      0.00000
    209       9.7451      0.00000
    210       9.7478      0.00000
    211       9.7599      0.00000
    212       9.9045      0.00000
    213       9.9972      0.00000
    214      10.1725      0.00000
    215      10.1797      0.00000
    216      10.1921      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0439      2.00000
      2     -22.0046      2.00000
      3     -21.9833      2.00000
      4     -21.9601      2.00000
      5     -21.8583      2.00000
      6     -21.8548      2.00000
      7     -21.8398      2.00000
      8     -21.8319      2.00000
      9     -21.8100      2.00000
     10     -21.8007      2.00000
     11     -21.7830      2.00000
     12     -21.7737      2.00000
     13     -20.0403      2.00000
     14     -20.0354      2.00000
     15     -20.0337      2.00000
     16     -20.0321      2.00000
     17     -19.8046      2.00000
     18     -19.7601      2.00000
     19     -19.7136      2.00000
     20     -19.6907      2.00000
     21     -19.5804      2.00000
     22     -19.5647      2.00000
     23     -19.5546      2.00000
     24     -19.5448      2.00000
     25     -19.5183      2.00000
     26     -19.4896      2.00000
     27     -19.4763      2.00000
     28     -19.4728      2.00000
     29     -14.4689      2.00000
     30     -14.4667      2.00000
     31     -14.4639      2.00000
     32     -14.4628      2.00000
     33      -9.9197      2.00000
     34      -9.8901      2.00000
     35      -9.8381      2.00000
     36      -9.8090      2.00000
     37      -9.7190      2.00000
     38      -9.6555      2.00000
     39      -9.6426      2.00000
     40      -9.6171      2.00000
     41      -9.2394      2.00000
     42      -9.1813      2.00000
     43      -9.0579      2.00000
     44      -9.0240      2.00000
     45      -8.6121      2.00000
     46      -8.6037      2.00000
     47      -8.5890      2.00000
     48      -8.5785      2.00000
     49      -8.4777      2.00000
     50      -8.4174      2.00000
     51      -8.3005      2.00000
     52      -8.2593      2.00000
     53      -8.2435      2.00000
     54      -8.1909      2.00000
     55      -8.1117      2.00000
     56      -7.9650      2.00000
     57      -7.5917      2.00000
     58      -7.5281      2.00000
     59      -7.4533      2.00000
     60      -7.4198      2.00000
     61      -7.4182      2.00000
     62      -7.3925      2.00000
     63      -7.3878      2.00000
     64      -7.3563      2.00000
     65      -7.1433      2.00000
     66      -7.1300      2.00000
     67      -7.0807      2.00000
     68      -7.0578      2.00000
     69      -6.7848      2.00000
     70      -6.7312      2.00000
     71      -6.6841      2.00000
     72      -6.6365      2.00000
     73      -6.5904      2.00000
     74      -6.5649      2.00000
     75      -6.4228      2.00000
     76      -6.3966      2.00000
     77      -6.3067      2.00000
     78      -6.2477      2.00000
     79      -6.2135      2.00000
     80      -6.1402      2.00000
     81      -5.9836      2.00000
     82      -5.8494      2.00000
     83      -5.8433      2.00000
     84      -5.7272      2.00000
     85      -5.6912      2.00000
     86      -5.6169      2.00000
     87      -5.5836      2.00000
     88      -5.5569      2.00000
     89      -5.5088      2.00000
     90      -5.4914      2.00000
     91      -5.4292      2.00000
     92      -5.4188      2.00000
     93      -5.1964      2.00000
     94      -5.1637      2.00000
     95      -5.1499      2.00000
     96      -5.0763      2.00000
     97      -4.8649      2.00000
     98      -4.8115      2.00000
     99      -4.7862      2.00000
    100      -4.6897      2.00000
    101      -4.6797      2.00000
    102      -4.6265      2.00000
    103      -4.6239      2.00000
    104      -4.5686      2.00000
    105      -4.5651      2.00000
    106      -4.5116      2.00000
    107      -4.4951      2.00000
    108      -4.4376      2.00000
    109      -4.2505      2.00000
    110      -4.2289      2.00000
    111      -4.1591      2.00000
    112      -4.1433      2.00000
    113      -4.1029      2.00000
    114      -4.0446      2.00000
    115      -4.0238      2.00000
    116      -3.9775      2.00000
    117      -3.6304      2.00000
    118      -3.2878      2.00000
    119      -3.2717      2.00000
    120      -3.1064      2.00000
    121      -2.6438      2.00000
    122      -2.6420      2.00000
    123      -2.5926      2.00000
    124      -2.5396      2.00000
    125      -2.4780      2.00000
    126      -2.4323      2.00000
    127      -2.3997      2.00000
    128      -2.3952      2.00000
    129      -2.3096      2.00000
    130      -2.2712      2.00000
    131      -2.2422      2.00000
    132      -2.2011      2.00000
    133      -2.1942      2.00000
    134      -2.1642      2.00000
    135      -2.1442      2.00000
    136      -2.1199      2.00000
    137      -2.0766      2.00000
    138      -2.0139      2.00000
    139      -1.9757      2.00000
    140      -1.8605      2.00000
    141      -1.8547      2.00000
    142      -1.7264      2.00000
    143      -1.6639      2.00000
    144      -1.6567      2.00000
    145      -1.3646      2.00000
    146      -1.2939      2.00000
    147      -1.2856      2.00000
    148      -1.2700      2.00000
    149      -1.1881      2.00000
    150      -1.1797      2.00000
    151      -1.0925      2.00000
    152      -1.0406      2.00001
    153      -0.9929      2.00011
    154      -0.9057      2.00728
    155      -0.8511      2.03907
    156      -0.8218      2.06462
    157       3.6039      0.00000
    158       3.6756      0.00000
    159       3.7495      0.00000
    160       3.8158      0.00000
    161       3.8485      0.00000
    162       3.8741      0.00000
    163       3.9512      0.00000
    164       3.9867      0.00000
    165       4.0955      0.00000
    166       4.1550      0.00000
    167       4.2225      0.00000
    168       4.3362      0.00000
    169       4.8238      0.00000
    170       5.2867      0.00000
    171       5.2953      0.00000
    172       5.6492      0.00000
    173       6.0296      0.00000
    174       6.0920      0.00000
    175       6.2619      0.00000
    176       6.3017      0.00000
    177       6.5866      0.00000
    178       6.6043      0.00000
    179       6.7462      0.00000
    180       6.8544      0.00000
    181       6.9329      0.00000
    182       7.0515      0.00000
    183       7.1401      0.00000
    184       7.2965      0.00000
    185       7.4430      0.00000
    186       7.5843      0.00000
    187       7.6264      0.00000
    188       7.8727      0.00000
    189       7.9650      0.00000
    190       7.9935      0.00000
    191       8.1633      0.00000
    192       8.1968      0.00000
    193       8.3433      0.00000
    194       8.4219      0.00000
    195       8.4651      0.00000
    196       8.5279      0.00000
    197       8.6276      0.00000
    198       8.7010      0.00000
    199       8.7921      0.00000
    200       8.9029      0.00000
    201       9.0013      0.00000
    202       9.1249      0.00000
    203       9.1622      0.00000
    204       9.2238      0.00000
    205       9.2476      0.00000
    206       9.2982      0.00000
    207       9.3230      0.00000
    208       9.5388      0.00000
    209       9.6529      0.00000
    210       9.7182      0.00000
    211       9.9633      0.00000
    212      10.0204      0.00000
    213      10.0672      0.00000
    214      10.1010      0.00000
    215      10.1429      0.00000
    216      10.1601      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0394      2.00000
      2     -22.0114      2.00000
      3     -21.9323      2.00000
      4     -21.9308      2.00000
      5     -21.9037      2.00000
      6     -21.8937      2.00000
      7     -21.8325      2.00000
      8     -21.8292      2.00000
      9     -21.8108      2.00000
     10     -21.7994      2.00000
     11     -21.7895      2.00000
     12     -21.7756      2.00000
     13     -20.0382      2.00000
     14     -20.0339      2.00000
     15     -20.0323      2.00000
     16     -20.0318      2.00000
     17     -19.8141      2.00000
     18     -19.7777      2.00000
     19     -19.6584      2.00000
     20     -19.6459      2.00000
     21     -19.6388      2.00000
     22     -19.6327      2.00000
     23     -19.5446      2.00000
     24     -19.5314      2.00000
     25     -19.5039      2.00000
     26     -19.4786      2.00000
     27     -19.4740      2.00000
     28     -19.4722      2.00000
     29     -14.4687      2.00000
     30     -14.4668      2.00000
     31     -14.4636      2.00000
     32     -14.4629      2.00000
     33      -9.8442      2.00000
     34      -9.7935      2.00000
     35      -9.7734      2.00000
     36      -9.7057      2.00000
     37      -9.6741      2.00000
     38      -9.6373      2.00000
     39      -9.5716      2.00000
     40      -9.5264      2.00000
     41      -9.4222      2.00000
     42      -9.2912      2.00000
     43      -9.2447      2.00000
     44      -9.2044      2.00000
     45      -8.7081      2.00000
     46      -8.6978      2.00000
     47      -8.5784      2.00000
     48      -8.5752      2.00000
     49      -8.4449      2.00000
     50      -8.4292      2.00000
     51      -8.2643      2.00000
     52      -8.2589      2.00000
     53      -8.2122      2.00000
     54      -8.1840      2.00000
     55      -8.0544      2.00000
     56      -7.9386      2.00000
     57      -7.5541      2.00000
     58      -7.5181      2.00000
     59      -7.4891      2.00000
     60      -7.4623      2.00000
     61      -7.4252      2.00000
     62      -7.3805      2.00000
     63      -7.3614      2.00000
     64      -7.3434      2.00000
     65      -7.1028      2.00000
     66      -7.1001      2.00000
     67      -7.0729      2.00000
     68      -7.0381      2.00000
     69      -6.7328      2.00000
     70      -6.6758      2.00000
     71      -6.6713      2.00000
     72      -6.6231      2.00000
     73      -6.5952      2.00000
     74      -6.5839      2.00000
     75      -6.4911      2.00000
     76      -6.4873      2.00000
     77      -6.3054      2.00000
     78      -6.3016      2.00000
     79      -6.2253      2.00000
     80      -6.2194      2.00000
     81      -6.0035      2.00000
     82      -5.9207      2.00000
     83      -5.7797      2.00000
     84      -5.7517      2.00000
     85      -5.6544      2.00000
     86      -5.5935      2.00000
     87      -5.5803      2.00000
     88      -5.5472      2.00000
     89      -5.5115      2.00000
     90      -5.4609      2.00000
     91      -5.4126      2.00000
     92      -5.3748      2.00000
     93      -5.2138      2.00000
     94      -5.1987      2.00000
     95      -5.1027      2.00000
     96      -5.0983      2.00000
     97      -4.8519      2.00000
     98      -4.8307      2.00000
     99      -4.7711      2.00000
    100      -4.7236      2.00000
    101      -4.6762      2.00000
    102      -4.6629      2.00000
    103      -4.6121      2.00000
    104      -4.5615      2.00000
    105      -4.5481      2.00000
    106      -4.5123      2.00000
    107      -4.4853      2.00000
    108      -4.4494      2.00000
    109      -4.2615      2.00000
    110      -4.2406      2.00000
    111      -4.2059      2.00000
    112      -4.2020      2.00000
    113      -4.1595      2.00000
    114      -4.0602      2.00000
    115      -4.0583      2.00000
    116      -4.0013      2.00000
    117      -3.4908      2.00000
    118      -3.2118      2.00000
    119      -3.0641      2.00000
    120      -2.9919      2.00000
    121      -2.6188      2.00000
    122      -2.6132      2.00000
    123      -2.5434      2.00000
    124      -2.5339      2.00000
    125      -2.4462      2.00000
    126      -2.4223      2.00000
    127      -2.4091      2.00000
    128      -2.3025      2.00000
    129      -2.3018      2.00000
    130      -2.2645      2.00000
    131      -2.2504      2.00000
    132      -2.1937      2.00000
    133      -2.1837      2.00000
    134      -2.1650      2.00000
    135      -2.1173      2.00000
    136      -2.1052      2.00000
    137      -2.0180      2.00000
    138      -2.0153      2.00000
    139      -1.9463      2.00000
    140      -1.9209      2.00000
    141      -1.8356      2.00000
    142      -1.8172      2.00000
    143      -1.7737      2.00000
    144      -1.7206      2.00000
    145      -1.4762      2.00000
    146      -1.4467      2.00000
    147      -1.2746      2.00000
    148      -1.2682      2.00000
    149      -1.1787      2.00000
    150      -1.1452      2.00000
    151      -1.0649      2.00000
    152      -1.0285      2.00001
    153      -1.0074      2.00005
    154      -0.8860      2.01466
    155      -0.8637      2.02857
    156      -0.8231      2.06371
    157       3.5491      0.00000
    158       3.5739      0.00000
    159       3.7226      0.00000
    160       3.7615      0.00000
    161       3.8040      0.00000
    162       3.8627      0.00000
    163       3.9257      0.00000
    164       3.9624      0.00000
    165       4.1970      0.00000
    166       4.2091      0.00000
    167       4.2924      0.00000
    168       4.3689      0.00000
    169       4.9110      0.00000
    170       5.3500      0.00000
    171       5.5837      0.00000
    172       5.7676      0.00000
    173       6.0288      0.00000
    174       6.1447      0.00000
    175       6.1571      0.00000
    176       6.3167      0.00000
    177       6.3363      0.00000
    178       6.4108      0.00000
    179       6.5728      0.00000
    180       6.7100      0.00000
    181       6.9494      0.00000
    182       6.9755      0.00000
    183       7.1232      0.00000
    184       7.1964      0.00000
    185       7.6626      0.00000
    186       7.6811      0.00000
    187       7.8119      0.00000
    188       7.9217      0.00000
    189       7.9330      0.00000
    190       8.0568      0.00000
    191       8.0918      0.00000
    192       8.1270      0.00000
    193       8.2218      0.00000
    194       8.2391      0.00000
    195       8.3937      0.00000
    196       8.5052      0.00000
    197       8.5411      0.00000
    198       8.6668      0.00000
    199       8.8134      0.00000
    200       8.8976      0.00000
    201       8.9008      0.00000
    202       9.0845      0.00000
    203       9.1814      0.00000
    204       9.2036      0.00000
    205       9.2541      0.00000
    206       9.4719      0.00000
    207       9.5546      0.00000
    208       9.6826      0.00000
    209       9.7507      0.00000
    210       9.8028      0.00000
    211       9.8853      0.00000
    212       9.9221      0.00000
    213       9.9908      0.00000
    214      10.0909      0.00000
    215      10.1260      0.00000
    216      10.2170      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0175      2.00000
      2     -21.9934      2.00000
      3     -21.9665      2.00000
      4     -21.9521      2.00000
      5     -21.8811      2.00000
      6     -21.8762      2.00000
      7     -21.8449      2.00000
      8     -21.8387      2.00000
      9     -21.8152      2.00000
     10     -21.8035      2.00000
     11     -21.7862      2.00000
     12     -21.7782      2.00000
     13     -20.0373      2.00000
     14     -20.0339      2.00000
     15     -20.0326      2.00000
     16     -20.0318      2.00000
     17     -19.7794      2.00000
     18     -19.7490      2.00000
     19     -19.7013      2.00000
     20     -19.6824      2.00000
     21     -19.6056      2.00000
     22     -19.6024      2.00000
     23     -19.5534      2.00000
     24     -19.5468      2.00000
     25     -19.5106      2.00000
     26     -19.5010      2.00000
     27     -19.4721      2.00000
     28     -19.4650      2.00000
     29     -14.4680      2.00000
     30     -14.4657      2.00000
     31     -14.4642      2.00000
     32     -14.4636      2.00000
     33      -9.8346      2.00000
     34      -9.8042      2.00000
     35      -9.7547      2.00000
     36      -9.7152      2.00000
     37      -9.6379      2.00000
     38      -9.6257      2.00000
     39      -9.5840      2.00000
     40      -9.5586      2.00000
     41      -9.3848      2.00000
     42      -9.2984      2.00000
     43      -9.2653      2.00000
     44      -9.2205      2.00000
     45      -8.7196      2.00000
     46      -8.7064      2.00000
     47      -8.5854      2.00000
     48      -8.5761      2.00000
     49      -8.4113      2.00000
     50      -8.3605      2.00000
     51      -8.3028      2.00000
     52      -8.2772      2.00000
     53      -8.2107      2.00000
     54      -8.1355      2.00000
     55      -8.1137      2.00000
     56      -7.9874      2.00000
     57      -7.5388      2.00000
     58      -7.5205      2.00000
     59      -7.4932      2.00000
     60      -7.4697      2.00000
     61      -7.3997      2.00000
     62      -7.3770      2.00000
     63      -7.3658      2.00000
     64      -7.3454      2.00000
     65      -7.0988      2.00000
     66      -7.0910      2.00000
     67      -7.0762      2.00000
     68      -7.0479      2.00000
     69      -6.7530      2.00000
     70      -6.6901      2.00000
     71      -6.6780      2.00000
     72      -6.6457      2.00000
     73      -6.5755      2.00000
     74      -6.5547      2.00000
     75      -6.4770      2.00000
     76      -6.4312      2.00000
     77      -6.3236      2.00000
     78      -6.3096      2.00000
     79      -6.2453      2.00000
     80      -6.2025      2.00000
     81      -5.9899      2.00000
     82      -5.9268      2.00000
     83      -5.8128      2.00000
     84      -5.7787      2.00000
     85      -5.6415      2.00000
     86      -5.6098      2.00000
     87      -5.5737      2.00000
     88      -5.5400      2.00000
     89      -5.5045      2.00000
     90      -5.4853      2.00000
     91      -5.4176      2.00000
     92      -5.3668      2.00000
     93      -5.2255      2.00000
     94      -5.1656      2.00000
     95      -5.1214      2.00000
     96      -5.1063      2.00000
     97      -4.8887      2.00000
     98      -4.8300      2.00000
     99      -4.7763      2.00000
    100      -4.7386      2.00000
    101      -4.6968      2.00000
    102      -4.6693      2.00000
    103      -4.6250      2.00000
    104      -4.6130      2.00000
    105      -4.5837      2.00000
    106      -4.5137      2.00000
    107      -4.4628      2.00000
    108      -4.4263      2.00000
    109      -4.2656      2.00000
    110      -4.2480      2.00000
    111      -4.2409      2.00000
    112      -4.2164      2.00000
    113      -4.1145      2.00000
    114      -4.0403      2.00000
    115      -4.0109      2.00000
    116      -3.8808      2.00000
    117      -3.3345      2.00000
    118      -3.1304      2.00000
    119      -2.9354      2.00000
    120      -2.8809      2.00000
    121      -2.8044      2.00000
    122      -2.7642      2.00000
    123      -2.6223      2.00000
    124      -2.5363      2.00000
    125      -2.4774      2.00000
    126      -2.4231      2.00000
    127      -2.3655      2.00000
    128      -2.3348      2.00000
    129      -2.2977      2.00000
    130      -2.2730      2.00000
    131      -2.2436      2.00000
    132      -2.2129      2.00000
    133      -2.1737      2.00000
    134      -2.1135      2.00000
    135      -2.0787      2.00000
    136      -2.0483      2.00000
    137      -2.0128      2.00000
    138      -1.9919      2.00000
    139      -1.9610      2.00000
    140      -1.9281      2.00000
    141      -1.8614      2.00000
    142      -1.7985      2.00000
    143      -1.7549      2.00000
    144      -1.7373      2.00000
    145      -1.4821      2.00000
    146      -1.4477      2.00000
    147      -1.3476      2.00000
    148      -1.2885      2.00000
    149      -1.2333      2.00000
    150      -1.1690      2.00000
    151      -1.1350      2.00000
    152      -1.1058      2.00000
    153      -0.9552      2.00083
    154      -0.8922      2.01189
    155      -0.8312      2.05719
    156      -0.7750      2.02835
    157       3.5969      0.00000
    158       3.6410      0.00000
    159       3.7030      0.00000
    160       3.7626      0.00000
    161       3.8285      0.00000
    162       3.8773      0.00000
    163       3.9076      0.00000
    164       3.9491      0.00000
    165       4.1310      0.00000
    166       4.2207      0.00000
    167       4.2628      0.00000
    168       4.3328      0.00000
    169       5.0684      0.00000
    170       5.4356      0.00000
    171       5.5037      0.00000
    172       5.7114      0.00000
    173       5.8474      0.00000
    174       5.9910      0.00000
    175       6.0466      0.00000
    176       6.1659      0.00000
    177       6.3457      0.00000
    178       6.3968      0.00000
    179       6.4614      0.00000
    180       6.6034      0.00000
    181       7.0563      0.00000
    182       7.1068      0.00000
    183       7.2677      0.00000
    184       7.3404      0.00000
    185       7.6656      0.00000
    186       7.7632      0.00000
    187       7.8523      0.00000
    188       7.9514      0.00000
    189       8.0370      0.00000
    190       8.0691      0.00000
    191       8.1411      0.00000
    192       8.2212      0.00000
    193       8.3398      0.00000
    194       8.3689      0.00000
    195       8.4273      0.00000
    196       8.4786      0.00000
    197       8.6129      0.00000
    198       8.6648      0.00000
    199       8.8274      0.00000
    200       8.9432      0.00000
    201       9.0515      0.00000
    202       9.1141      0.00000
    203       9.1682      0.00000
    204       9.2750      0.00000
    205       9.3045      0.00000
    206       9.4131      0.00000
    207       9.5101      0.00000
    208       9.5718      0.00000
    209       9.6615      0.00000
    210       9.7463      0.00000
    211       9.8150      0.00000
    212       9.8994      0.00000
    213       9.9870      0.00000
    214      10.0335      0.00000
    215      10.1082      0.00000
    216      10.1508      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0439      2.00000
      2     -22.0046      2.00000
      3     -21.9832      2.00000
      4     -21.9602      2.00000
      5     -21.8583      2.00000
      6     -21.8547      2.00000
      7     -21.8401      2.00000
      8     -21.8315      2.00000
      9     -21.8102      2.00000
     10     -21.8006      2.00000
     11     -21.7831      2.00000
     12     -21.7736      2.00000
     13     -20.0403      2.00000
     14     -20.0356      2.00000
     15     -20.0336      2.00000
     16     -20.0320      2.00000
     17     -19.8046      2.00000
     18     -19.7601      2.00000
     19     -19.7137      2.00000
     20     -19.6906      2.00000
     21     -19.5805      2.00000
     22     -19.5644      2.00000
     23     -19.5546      2.00000
     24     -19.5451      2.00000
     25     -19.5184      2.00000
     26     -19.4894      2.00000
     27     -19.4764      2.00000
     28     -19.4728      2.00000
     29     -14.4689      2.00000
     30     -14.4667      2.00000
     31     -14.4639      2.00000
     32     -14.4628      2.00000
     33      -9.9198      2.00000
     34      -9.8901      2.00000
     35      -9.8381      2.00000
     36      -9.8089      2.00000
     37      -9.7189      2.00000
     38      -9.6555      2.00000
     39      -9.6426      2.00000
     40      -9.6171      2.00000
     41      -9.2391      2.00000
     42      -9.1818      2.00000
     43      -9.0573      2.00000
     44      -9.0244      2.00000
     45      -8.6127      2.00000
     46      -8.6033      2.00000
     47      -8.5885      2.00000
     48      -8.5788      2.00000
     49      -8.4775      2.00000
     50      -8.4176      2.00000
     51      -8.3005      2.00000
     52      -8.2594      2.00000
     53      -8.2435      2.00000
     54      -8.1909      2.00000
     55      -8.1116      2.00000
     56      -7.9651      2.00000
     57      -7.5916      2.00000
     58      -7.5280      2.00000
     59      -7.4535      2.00000
     60      -7.4204      2.00000
     61      -7.4184      2.00000
     62      -7.3927      2.00000
     63      -7.3869      2.00000
     64      -7.3564      2.00000
     65      -7.1433      2.00000
     66      -7.1302      2.00000
     67      -7.0806      2.00000
     68      -7.0580      2.00000
     69      -6.7846      2.00000
     70      -6.7309      2.00000
     71      -6.6845      2.00000
     72      -6.6371      2.00000
     73      -6.5896      2.00000
     74      -6.5638      2.00000
     75      -6.4237      2.00000
     76      -6.3961      2.00000
     77      -6.3071      2.00000
     78      -6.2482      2.00000
     79      -6.2139      2.00000
     80      -6.1395      2.00000
     81      -5.9835      2.00000
     82      -5.8490      2.00000
     83      -5.8437      2.00000
     84      -5.7272      2.00000
     85      -5.6914      2.00000
     86      -5.6163      2.00000
     87      -5.5833      2.00000
     88      -5.5567      2.00000
     89      -5.5085      2.00000
     90      -5.4926      2.00000
     91      -5.4298      2.00000
     92      -5.4183      2.00000
     93      -5.1972      2.00000
     94      -5.1624      2.00000
     95      -5.1504      2.00000
     96      -5.0760      2.00000
     97      -4.8655      2.00000
     98      -4.8112      2.00000
     99      -4.7856      2.00000
    100      -4.6900      2.00000
    101      -4.6795      2.00000
    102      -4.6265      2.00000
    103      -4.6242      2.00000
    104      -4.5687      2.00000
    105      -4.5650      2.00000
    106      -4.5115      2.00000
    107      -4.4951      2.00000
    108      -4.4376      2.00000
    109      -4.2507      2.00000
    110      -4.2288      2.00000
    111      -4.1592      2.00000
    112      -4.1431      2.00000
    113      -4.1029      2.00000
    114      -4.0448      2.00000
    115      -4.0237      2.00000
    116      -3.9775      2.00000
    117      -3.6304      2.00000
    118      -3.2876      2.00000
    119      -3.2719      2.00000
    120      -3.1065      2.00000
    121      -2.6451      2.00000
    122      -2.6414      2.00000
    123      -2.5910      2.00000
    124      -2.5397      2.00000
    125      -2.4786      2.00000
    126      -2.4317      2.00000
    127      -2.3993      2.00000
    128      -2.3960      2.00000
    129      -2.3103      2.00000
    130      -2.2703      2.00000
    131      -2.2414      2.00000
    132      -2.2011      2.00000
    133      -2.1944      2.00000
    134      -2.1647      2.00000
    135      -2.1450      2.00000
    136      -2.1198      2.00000
    137      -2.0775      2.00000
    138      -2.0138      2.00000
    139      -1.9761      2.00000
    140      -1.8587      2.00000
    141      -1.8546      2.00000
    142      -1.7262      2.00000
    143      -1.6632      2.00000
    144      -1.6581      2.00000
    145      -1.3645      2.00000
    146      -1.2933      2.00000
    147      -1.2861      2.00000
    148      -1.2707      2.00000
    149      -1.1879      2.00000
    150      -1.1799      2.00000
    151      -1.0921      2.00000
    152      -1.0406      2.00001
    153      -0.9931      2.00011
    154      -0.9055      2.00733
    155      -0.8512      2.03902
    156      -0.8219      2.06460
    157       3.6040      0.00000
    158       3.6757      0.00000
    159       3.7492      0.00000
    160       3.8158      0.00000
    161       3.8489      0.00000
    162       3.8736      0.00000
    163       3.9517      0.00000
    164       3.9865      0.00000
    165       4.0948      0.00000
    166       4.1550      0.00000
    167       4.2231      0.00000
    168       4.3361      0.00000
    169       4.8237      0.00000
    170       5.2866      0.00000
    171       5.2952      0.00000
    172       5.6497      0.00000
    173       6.0298      0.00000
    174       6.0913      0.00000
    175       6.2620      0.00000
    176       6.3021      0.00000
    177       6.5870      0.00000
    178       6.6042      0.00000
    179       6.7459      0.00000
    180       6.8539      0.00000
    181       6.9329      0.00000
    182       7.0515      0.00000
    183       7.1399      0.00000
    184       7.2970      0.00000
    185       7.4429      0.00000
    186       7.5835      0.00000
    187       7.6266      0.00000
    188       7.8728      0.00000
    189       7.9648      0.00000
    190       7.9940      0.00000
    191       8.1631      0.00000
    192       8.1969      0.00000
    193       8.3439      0.00000
    194       8.4209      0.00000
    195       8.4643      0.00000
    196       8.5297      0.00000
    197       8.6282      0.00000
    198       8.7009      0.00000
    199       8.7913      0.00000
    200       8.9021      0.00000
    201       9.0020      0.00000
    202       9.1250      0.00000
    203       9.1618      0.00000
    204       9.2239      0.00000
    205       9.2467      0.00000
    206       9.2989      0.00000
    207       9.3242      0.00000
    208       9.5388      0.00000
    209       9.6524      0.00000
    210       9.7186      0.00000
    211       9.9637      0.00000
    212      10.0208      0.00000
    213      10.0668      0.00000
    214      10.0993      0.00000
    215      10.1430      0.00000
    216      10.1597      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0177      2.00000
      2     -21.9933      2.00000
      3     -21.9663      2.00000
      4     -21.9520      2.00000
      5     -21.8815      2.00000
      6     -21.8764      2.00000
      7     -21.8437      2.00000
      8     -21.8384      2.00000
      9     -21.8167      2.00000
     10     -21.8028      2.00000
     11     -21.7875      2.00000
     12     -21.7770      2.00000
     13     -20.0373      2.00000
     14     -20.0338      2.00000
     15     -20.0328      2.00000
     16     -20.0317      2.00000
     17     -19.7793      2.00000
     18     -19.7490      2.00000
     19     -19.7015      2.00000
     20     -19.6822      2.00000
     21     -19.6053      2.00000
     22     -19.6025      2.00000
     23     -19.5539      2.00000
     24     -19.5468      2.00000
     25     -19.5099      2.00000
     26     -19.5016      2.00000
     27     -19.4708      2.00000
     28     -19.4662      2.00000
     29     -14.4680      2.00000
     30     -14.4657      2.00000
     31     -14.4642      2.00000
     32     -14.4636      2.00000
     33      -9.8348      2.00000
     34      -9.8037      2.00000
     35      -9.7551      2.00000
     36      -9.7151      2.00000
     37      -9.6378      2.00000
     38      -9.6260      2.00000
     39      -9.5831      2.00000
     40      -9.5593      2.00000
     41      -9.3848      2.00000
     42      -9.2987      2.00000
     43      -9.2650      2.00000
     44      -9.2206      2.00000
     45      -8.7178      2.00000
     46      -8.7082      2.00000
     47      -8.5844      2.00000
     48      -8.5771      2.00000
     49      -8.4117      2.00000
     50      -8.3599      2.00000
     51      -8.3032      2.00000
     52      -8.2772      2.00000
     53      -8.2110      2.00000
     54      -8.1352      2.00000
     55      -8.1134      2.00000
     56      -7.9871      2.00000
     57      -7.5389      2.00000
     58      -7.5198      2.00000
     59      -7.4941      2.00000
     60      -7.4697      2.00000
     61      -7.4012      2.00000
     62      -7.3772      2.00000
     63      -7.3637      2.00000
     64      -7.3464      2.00000
     65      -7.0985      2.00000
     66      -7.0912      2.00000
     67      -7.0758      2.00000
     68      -7.0482      2.00000
     69      -6.7533      2.00000
     70      -6.6892      2.00000
     71      -6.6784      2.00000
     72      -6.6446      2.00000
     73      -6.5764      2.00000
     74      -6.5552      2.00000
     75      -6.4772      2.00000
     76      -6.4310      2.00000
     77      -6.3232      2.00000
     78      -6.3091      2.00000
     79      -6.2455      2.00000
     80      -6.2028      2.00000
     81      -5.9900      2.00000
     82      -5.9273      2.00000
     83      -5.8119      2.00000
     84      -5.7796      2.00000
     85      -5.6413      2.00000
     86      -5.6091      2.00000
     87      -5.5742      2.00000
     88      -5.5396      2.00000
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     90      -5.4862      2.00000
     91      -5.4179      2.00000
     92      -5.3661      2.00000
     93      -5.2272      2.00000
     94      -5.1651      2.00000
     95      -5.1215      2.00000
     96      -5.1060      2.00000
     97      -4.8883      2.00000
     98      -4.8301      2.00000
     99      -4.7770      2.00000
    100      -4.7384      2.00000
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    114      -4.0399      2.00000
    115      -4.0112      2.00000
    116      -3.8807      2.00000
    117      -3.3346      2.00000
    118      -3.1301      2.00000
    119      -2.9357      2.00000
    120      -2.8807      2.00000
    121      -2.8047      2.00000
    122      -2.7640      2.00000
    123      -2.6228      2.00000
    124      -2.5354      2.00000
    125      -2.4781      2.00000
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    127      -2.3657      2.00000
    128      -2.3327      2.00000
    129      -2.2980      2.00000
    130      -2.2740      2.00000
    131      -2.2439      2.00000
    132      -2.2128      2.00000
    133      -2.1748      2.00000
    134      -2.1123      2.00000
    135      -2.0788      2.00000
    136      -2.0486      2.00000
    137      -2.0136      2.00000
    138      -1.9907      2.00000
    139      -1.9607      2.00000
    140      -1.9280      2.00000
    141      -1.8614      2.00000
    142      -1.8003      2.00000
    143      -1.7533      2.00000
    144      -1.7376      2.00000
    145      -1.4822      2.00000
    146      -1.4481      2.00000
    147      -1.3468      2.00000
    148      -1.2885      2.00000
    149      -1.2337      2.00000
    150      -1.1691      2.00000
    151      -1.1345      2.00000
    152      -1.1055      2.00000
    153      -0.9563      2.00078
    154      -0.8916      2.01214
    155      -0.8309      2.05744
    156      -0.7752      2.02905
    157       3.5963      0.00000
    158       3.6424      0.00000
    159       3.7027      0.00000
    160       3.7626      0.00000
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    166       4.2146      0.00000
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    168       4.3317      0.00000
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    170       5.4358      0.00000
    171       5.5036      0.00000
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    173       5.8472      0.00000
    174       5.9909      0.00000
    175       6.0465      0.00000
    176       6.1656      0.00000
    177       6.3460      0.00000
    178       6.3972      0.00000
    179       6.4609      0.00000
    180       6.6041      0.00000
    181       7.0565      0.00000
    182       7.1054      0.00000
    183       7.2683      0.00000
    184       7.3405      0.00000
    185       7.6648      0.00000
    186       7.7636      0.00000
    187       7.8530      0.00000
    188       7.9522      0.00000
    189       8.0368      0.00000
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    192       8.2193      0.00000
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    194       8.3694      0.00000
    195       8.4285      0.00000
    196       8.4790      0.00000
    197       8.6116      0.00000
    198       8.6652      0.00000
    199       8.8266      0.00000
    200       8.9442      0.00000
    201       9.0510      0.00000
    202       9.1144      0.00000
    203       9.1679      0.00000
    204       9.2756      0.00000
    205       9.3038      0.00000
    206       9.4125      0.00000
    207       9.5106      0.00000
    208       9.5728      0.00000
    209       9.6621      0.00000
    210       9.7466      0.00000
    211       9.8149      0.00000
    212       9.8994      0.00000
    213       9.9869      0.00000
    214      10.0321      0.00000
    215      10.1102      0.00000
    216      10.1509      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0392      2.00000
      2     -22.0118      2.00000
      3     -21.9323      2.00000
      4     -21.9307      2.00000
      5     -21.9011      2.00000
      6     -21.8956      2.00000
      7     -21.8384      2.00000
      8     -21.8248      2.00000
      9     -21.8078      2.00000
     10     -21.8011      2.00000
     11     -21.7895      2.00000
     12     -21.7760      2.00000
     13     -20.0380      2.00000
     14     -20.0344      2.00000
     15     -20.0321      2.00000
     16     -20.0318      2.00000
     17     -19.8137      2.00000
     18     -19.7786      2.00000
     19     -19.6558      2.00000
     20     -19.6467      2.00000
     21     -19.6376      2.00000
     22     -19.6349      2.00000
     23     -19.5455      2.00000
     24     -19.5334      2.00000
     25     -19.4991      2.00000
     26     -19.4803      2.00000
     27     -19.4743      2.00000
     28     -19.4724      2.00000
     29     -14.4687      2.00000
     30     -14.4668      2.00000
     31     -14.4637      2.00000
     32     -14.4629      2.00000
     33      -9.8439      2.00000
     34      -9.7942      2.00000
     35      -9.7737      2.00000
     36      -9.7045      2.00000
     37      -9.6739      2.00000
     38      -9.6369      2.00000
     39      -9.5734      2.00000
     40      -9.5259      2.00000
     41      -9.4217      2.00000
     42      -9.2917      2.00000
     43      -9.2450      2.00000
     44      -9.2038      2.00000
     45      -8.7087      2.00000
     46      -8.6975      2.00000
     47      -8.5782      2.00000
     48      -8.5751      2.00000
     49      -8.4446      2.00000
     50      -8.4295      2.00000
     51      -8.2647      2.00000
     52      -8.2585      2.00000
     53      -8.2119      2.00000
     54      -8.1842      2.00000
     55      -8.0545      2.00000
     56      -7.9384      2.00000
     57      -7.5541      2.00000
     58      -7.5181      2.00000
     59      -7.4889      2.00000
     60      -7.4621      2.00000
     61      -7.4247      2.00000
     62      -7.3826      2.00000
     63      -7.3594      2.00000
     64      -7.3442      2.00000
     65      -7.1019      2.00000
     66      -7.1004      2.00000
     67      -7.0735      2.00000
     68      -7.0378      2.00000
     69      -6.7327      2.00000
     70      -6.6760      2.00000
     71      -6.6712      2.00000
     72      -6.6228      2.00000
     73      -6.5954      2.00000
     74      -6.5844      2.00000
     75      -6.4900      2.00000
     76      -6.4879      2.00000
     77      -6.3063      2.00000
     78      -6.3007      2.00000
     79      -6.2258      2.00000
     80      -6.2188      2.00000
     81      -6.0027      2.00000
     82      -5.9223      2.00000
     83      -5.7781      2.00000
     84      -5.7526      2.00000
     85      -5.6550      2.00000
     86      -5.5929      2.00000
     87      -5.5795      2.00000
     88      -5.5473      2.00000
     89      -5.5115      2.00000
     90      -5.4616      2.00000
     91      -5.4132      2.00000
     92      -5.3738      2.00000
     93      -5.2150      2.00000
     94      -5.1983      2.00000
     95      -5.1015      2.00000
     96      -5.0986      2.00000
     97      -4.8523      2.00000
     98      -4.8309      2.00000
     99      -4.7712      2.00000
    100      -4.7232      2.00000
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    109      -4.2615      2.00000
    110      -4.2403      2.00000
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    112      -4.2023      2.00000
    113      -4.1592      2.00000
    114      -4.0602      2.00000
    115      -4.0584      2.00000
    116      -4.0018      2.00000
    117      -3.4903      2.00000
    118      -3.2127      2.00000
    119      -3.0637      2.00000
    120      -2.9914      2.00000
    121      -2.6181      2.00000
    122      -2.6133      2.00000
    123      -2.5436      2.00000
    124      -2.5341      2.00000
    125      -2.4471      2.00000
    126      -2.4231      2.00000
    127      -2.4088      2.00000
    128      -2.3027      2.00000
    129      -2.3017      2.00000
    130      -2.2633      2.00000
    131      -2.2497      2.00000
    132      -2.1936      2.00000
    133      -2.1834      2.00000
    134      -2.1643      2.00000
    135      -2.1180      2.00000
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    138      -2.0172      2.00000
    139      -1.9450      2.00000
    140      -1.9219      2.00000
    141      -1.8351      2.00000
    142      -1.8166      2.00000
    143      -1.7732      2.00000
    144      -1.7211      2.00000
    145      -1.4764      2.00000
    146      -1.4468      2.00000
    147      -1.2748      2.00000
    148      -1.2672      2.00000
    149      -1.1787      2.00000
    150      -1.1457      2.00000
    151      -1.0650      2.00000
    152      -1.0289      2.00001
    153      -1.0073      2.00005
    154      -0.8856      2.01484
    155      -0.8641      2.02830
    156      -0.8229      2.06385
    157       3.5494      0.00000
    158       3.5737      0.00000
    159       3.7236      0.00000
    160       3.7606      0.00000
    161       3.8026      0.00000
    162       3.8637      0.00000
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    165       4.1987      0.00000
    166       4.2082      0.00000
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    168       4.3700      0.00000
    169       4.9111      0.00000
    170       5.3502      0.00000
    171       5.5833      0.00000
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    173       6.0285      0.00000
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    178       6.4105      0.00000
    179       6.5732      0.00000
    180       6.7101      0.00000
    181       6.9491      0.00000
    182       6.9757      0.00000
    183       7.1232      0.00000
    184       7.1963      0.00000
    185       7.6627      0.00000
    186       7.6809      0.00000
    187       7.8118      0.00000
    188       7.9222      0.00000
    189       7.9337      0.00000
    190       8.0563      0.00000
    191       8.0906      0.00000
    192       8.1273      0.00000
    193       8.2220      0.00000
    194       8.2388      0.00000
    195       8.3930      0.00000
    196       8.5060      0.00000
    197       8.5406      0.00000
    198       8.6677      0.00000
    199       8.8126      0.00000
    200       8.8990      0.00000
    201       8.9017      0.00000
    202       9.0841      0.00000
    203       9.1803      0.00000
    204       9.2041      0.00000
    205       9.2537      0.00000
    206       9.4720      0.00000
    207       9.5539      0.00000
    208       9.6833      0.00000
    209       9.7504      0.00000
    210       9.8046      0.00000
    211       9.8839      0.00000
    212       9.9222      0.00000
    213       9.9906      0.00000
    214      10.0903      0.00000
    215      10.1261      0.00000
    216      10.2170      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0174      2.00000
      2     -21.9939      2.00000
      3     -21.9658      2.00000
      4     -21.9522      2.00000
      5     -21.8806      2.00000
      6     -21.8767      2.00000
      7     -21.8473      2.00000
      8     -21.8361      2.00000
      9     -21.8150      2.00000
     10     -21.8039      2.00000
     11     -21.7878      2.00000
     12     -21.7768      2.00000
     13     -20.0372      2.00000
     14     -20.0340      2.00000
     15     -20.0327      2.00000
     16     -20.0316      2.00000
     17     -19.7789      2.00000
     18     -19.7500      2.00000
     19     -19.7000      2.00000
     20     -19.6829      2.00000
     21     -19.6060      2.00000
     22     -19.6016      2.00000
     23     -19.5559      2.00000
     24     -19.5456      2.00000
     25     -19.5071      2.00000
     26     -19.5038      2.00000
     27     -19.4708      2.00000
     28     -19.4662      2.00000
     29     -14.4680      2.00000
     30     -14.4657      2.00000
     31     -14.4642      2.00000
     32     -14.4636      2.00000
     33      -9.8340      2.00000
     34      -9.8051      2.00000
     35      -9.7553      2.00000
     36      -9.7144      2.00000
     37      -9.6380      2.00000
     38      -9.6246      2.00000
     39      -9.5847      2.00000
     40      -9.5589      2.00000
     41      -9.3847      2.00000
     42      -9.2988      2.00000
     43      -9.2656      2.00000
     44      -9.2199      2.00000
     45      -8.7179      2.00000
     46      -8.7084      2.00000
     47      -8.5846      2.00000
     48      -8.5768      2.00000
     49      -8.4114      2.00000
     50      -8.3600      2.00000
     51      -8.3026      2.00000
     52      -8.2777      2.00000
     53      -8.2111      2.00000
     54      -8.1350      2.00000
     55      -8.1135      2.00000
     56      -7.9872      2.00000
     57      -7.5385      2.00000
     58      -7.5196      2.00000
     59      -7.4932      2.00000
     60      -7.4708      2.00000
     61      -7.4010      2.00000
     62      -7.3773      2.00000
     63      -7.3643      2.00000
     64      -7.3462      2.00000
     65      -7.0976      2.00000
     66      -7.0918      2.00000
     67      -7.0768      2.00000
     68      -7.0477      2.00000
     69      -6.7532      2.00000
     70      -6.6894      2.00000
     71      -6.6776      2.00000
     72      -6.6458      2.00000
     73      -6.5744      2.00000
     74      -6.5568      2.00000
     75      -6.4777      2.00000
     76      -6.4302      2.00000
     77      -6.3221      2.00000
     78      -6.3101      2.00000
     79      -6.2460      2.00000
     80      -6.2027      2.00000
     81      -5.9894      2.00000
     82      -5.9284      2.00000
     83      -5.8110      2.00000
     84      -5.7801      2.00000
     85      -5.6416      2.00000
     86      -5.6085      2.00000
     87      -5.5741      2.00000
     88      -5.5399      2.00000
     89      -5.5037      2.00000
     90      -5.4851      2.00000
     91      -5.4176      2.00000
     92      -5.3679      2.00000
     93      -5.2246      2.00000
     94      -5.1681      2.00000
     95      -5.1208      2.00000
     96      -5.1059      2.00000
     97      -4.8886      2.00000
     98      -4.8300      2.00000
     99      -4.7760      2.00000
    100      -4.7386      2.00000
    101      -4.6968      2.00000
    102      -4.6694      2.00000
    103      -4.6255      2.00000
    104      -4.6129      2.00000
    105      -4.5834      2.00000
    106      -4.5138      2.00000
    107      -4.4629      2.00000
    108      -4.4262      2.00000
    109      -4.2658      2.00000
    110      -4.2479      2.00000
    111      -4.2404      2.00000
    112      -4.2165      2.00000
    113      -4.1151      2.00000
    114      -4.0408      2.00000
    115      -4.0101      2.00000
    116      -3.8809      2.00000
    117      -3.3342      2.00000
    118      -3.1311      2.00000
    119      -2.9353      2.00000
    120      -2.8811      2.00000
    121      -2.8047      2.00000
    122      -2.7639      2.00000
    123      -2.6219      2.00000
    124      -2.5355      2.00000
    125      -2.4783      2.00000
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    127      -2.3661      2.00000
    128      -2.3338      2.00000
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    130      -2.2731      2.00000
    131      -2.2430      2.00000
    132      -2.2126      2.00000
    133      -2.1737      2.00000
    134      -2.1136      2.00000
    135      -2.0788      2.00000
    136      -2.0477      2.00000
    137      -2.0146      2.00000
    138      -1.9911      2.00000
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    140      -1.9287      2.00000
    141      -1.8604      2.00000
    142      -1.8000      2.00000
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    145      -1.4821      2.00000
    146      -1.4479      2.00000
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    148      -1.2883      2.00000
    149      -1.2334      2.00000
    150      -1.1688      2.00000
    151      -1.1342      2.00000
    152      -1.1058      2.00000
    153      -0.9563      2.00078
    154      -0.8922      2.01187
    155      -0.8305      2.05779
    156      -0.7751      2.02863
    157       3.5962      0.00000
    158       3.6426      0.00000
    159       3.7027      0.00000
    160       3.7627      0.00000
    161       3.8261      0.00000
    162       3.8763      0.00000
    163       3.9082      0.00000
    164       3.9519      0.00000
    165       4.1326      0.00000
    166       4.2167      0.00000
    167       4.2627      0.00000
    168       4.3346      0.00000
    169       5.0682      0.00000
    170       5.4357      0.00000
    171       5.5037      0.00000
    172       5.7114      0.00000
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    175       6.0468      0.00000
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    180       6.6033      0.00000
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    184       7.3407      0.00000
    185       7.6649      0.00000
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    187       7.8527      0.00000
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    189       8.0363      0.00000
    190       8.0686      0.00000
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    192       8.2198      0.00000
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    194       8.3696      0.00000
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    196       8.4786      0.00000
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    200       8.9438      0.00000
    201       9.0519      0.00000
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    211       9.8145      0.00000
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    213       9.9867      0.00000
    214      10.0334      0.00000
    215      10.1087      0.00000
    216      10.1510      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0173      2.00000
      2     -21.9939      2.00000
      3     -21.9659      2.00000
      4     -21.9524      2.00000
      5     -21.8789      2.00000
      6     -21.8779      2.00000
      7     -21.8476      2.00000
      8     -21.8366      2.00000
      9     -21.8147      2.00000
     10     -21.8034      2.00000
     11     -21.7867      2.00000
     12     -21.7781      2.00000
     13     -20.0371      2.00000
     14     -20.0344      2.00000
     15     -20.0324      2.00000
     16     -20.0316      2.00000
     17     -19.7789      2.00000
     18     -19.7501      2.00000
     19     -19.6999      2.00000
     20     -19.6830      2.00000
     21     -19.6061      2.00000
     22     -19.6015      2.00000
     23     -19.5555      2.00000
     24     -19.5455      2.00000
     25     -19.5087      2.00000
     26     -19.5025      2.00000
     27     -19.4721      2.00000
     28     -19.4650      2.00000
     29     -14.4680      2.00000
     30     -14.4657      2.00000
     31     -14.4643      2.00000
     32     -14.4636      2.00000
     33      -9.8341      2.00000
     34      -9.8050      2.00000
     35      -9.7554      2.00000
     36      -9.7139      2.00000
     37      -9.6376      2.00000
     38      -9.6254      2.00000
     39      -9.5851      2.00000
     40      -9.5584      2.00000
     41      -9.3844      2.00000
     42      -9.2990      2.00000
     43      -9.2659      2.00000
     44      -9.2197      2.00000
     45      -8.7201      2.00000
     46      -8.7063      2.00000
     47      -8.5850      2.00000
     48      -8.5761      2.00000
     49      -8.4113      2.00000
     50      -8.3603      2.00000
     51      -8.3029      2.00000
     52      -8.2776      2.00000
     53      -8.2107      2.00000
     54      -8.1349      2.00000
     55      -8.1139      2.00000
     56      -7.9875      2.00000
     57      -7.5385      2.00000
     58      -7.5201      2.00000
     59      -7.4933      2.00000
     60      -7.4700      2.00000
     61      -7.3994      2.00000
     62      -7.3795      2.00000
     63      -7.3637      2.00000
     64      -7.3461      2.00000
     65      -7.0978      2.00000
     66      -7.0910      2.00000
     67      -7.0775      2.00000
     68      -7.0475      2.00000
     69      -6.7529      2.00000
     70      -6.6907      2.00000
     71      -6.6779      2.00000
     72      -6.6447      2.00000
     73      -6.5746      2.00000
     74      -6.5561      2.00000
     75      -6.4771      2.00000
     76      -6.4307      2.00000
     77      -6.3230      2.00000
     78      -6.3107      2.00000
     79      -6.2458      2.00000
     80      -6.2021      2.00000
     81      -5.9894      2.00000
     82      -5.9280      2.00000
     83      -5.8117      2.00000
     84      -5.7790      2.00000
     85      -5.6418      2.00000
     86      -5.6085      2.00000
     87      -5.5746      2.00000
     88      -5.5402      2.00000
     89      -5.5036      2.00000
     90      -5.4859      2.00000
     91      -5.4184      2.00000
     92      -5.3665      2.00000
     93      -5.2250      2.00000
     94      -5.1657      2.00000
     95      -5.1204      2.00000
     96      -5.1075      2.00000
     97      -4.8886      2.00000
     98      -4.8300      2.00000
     99      -4.7764      2.00000
    100      -4.7385      2.00000
    101      -4.6967      2.00000
    102      -4.6694      2.00000
    103      -4.6253      2.00000
    104      -4.6128      2.00000
    105      -4.5834      2.00000
    106      -4.5138      2.00000
    107      -4.4629      2.00000
    108      -4.4263      2.00000
    109      -4.2657      2.00000
    110      -4.2482      2.00000
    111      -4.2406      2.00000
    112      -4.2164      2.00000
    113      -4.1144      2.00000
    114      -4.0408      2.00000
    115      -4.0102      2.00000
    116      -3.8810      2.00000
    117      -3.3342      2.00000
    118      -3.1310      2.00000
    119      -2.9353      2.00000
    120      -2.8812      2.00000
    121      -2.8044      2.00000
    122      -2.7637      2.00000
    123      -2.6223      2.00000
    124      -2.5356      2.00000
    125      -2.4782      2.00000
    126      -2.4233      2.00000
    127      -2.3660      2.00000
    128      -2.3336      2.00000
    129      -2.2982      2.00000
    130      -2.2741      2.00000
    131      -2.2436      2.00000
    132      -2.2117      2.00000
    133      -2.1749      2.00000
    134      -2.1118      2.00000
    135      -2.0788      2.00000
    136      -2.0482      2.00000
    137      -2.0136      2.00000
    138      -1.9904      2.00000
    139      -1.9616      2.00000
    140      -1.9287      2.00000
    141      -1.8616      2.00000
    142      -1.7993      2.00000
    143      -1.7540      2.00000
    144      -1.7371      2.00000
    145      -1.4817      2.00000
    146      -1.4483      2.00000
    147      -1.3477      2.00000
    148      -1.2881      2.00000
    149      -1.2327      2.00000
    150      -1.1697      2.00000
    151      -1.1345      2.00000
    152      -1.1061      2.00000
    153      -0.9558      2.00080
    154      -0.8929      2.01161
    155      -0.8303      2.05794
    156      -0.7749      2.02795
    157       3.5970      0.00000
    158       3.6415      0.00000
    159       3.7027      0.00000
    160       3.7620      0.00000
    161       3.8283      0.00000
    162       3.8761      0.00000
    163       3.9069      0.00000
    164       3.9517      0.00000
    165       4.1336      0.00000
    166       4.2150      0.00000
    167       4.2640      0.00000
    168       4.3343      0.00000
    169       5.0684      0.00000
    170       5.4354      0.00000
    171       5.5037      0.00000
    172       5.7117      0.00000
    173       5.8468      0.00000
    174       5.9914      0.00000
    175       6.0465      0.00000
    176       6.1658      0.00000
    177       6.3459      0.00000
    178       6.3971      0.00000
    179       6.4615      0.00000
    180       6.6037      0.00000
    181       7.0561      0.00000
    182       7.1063      0.00000
    183       7.2682      0.00000
    184       7.3400      0.00000
    185       7.6649      0.00000
    186       7.7628      0.00000
    187       7.8536      0.00000
    188       7.9504      0.00000
    189       8.0369      0.00000
    190       8.0688      0.00000
    191       8.1402      0.00000
    192       8.2211      0.00000
    193       8.3411      0.00000
    194       8.3696      0.00000
    195       8.4284      0.00000
    196       8.4789      0.00000
    197       8.6128      0.00000
    198       8.6655      0.00000
    199       8.8262      0.00000
    200       8.9429      0.00000
    201       9.0518      0.00000
    202       9.1138      0.00000
    203       9.1680      0.00000
    204       9.2759      0.00000
    205       9.3038      0.00000
    206       9.4128      0.00000
    207       9.5106      0.00000
    208       9.5719      0.00000
    209       9.6615      0.00000
    210       9.7467      0.00000
    211       9.8147      0.00000
    212       9.8995      0.00000
    213       9.9862      0.00000
    214      10.0338      0.00000
    215      10.1084      0.00000
    216      10.1513      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.097  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.132
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.567   0.000   5.137
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.706   0.000   2.580
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.630   0.044   0.000   0.674
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.081   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.393   9.916  10.687
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.945 131.272  39.663 249.881

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.75: real time    3.76
    STRESS:  cpu time    7.56: real time    7.56
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.89038 -2967.56476 -3815.34216     0.13478    -0.43198    -0.89981
  Hartree  3196.66450  3659.93413  3277.17510    -0.00815    -0.14918    -0.37324
  E(xc)   -1437.42221 -1435.02537 -1436.89678     0.00058    -0.00046    -0.00087
  Local   -3195.21885 -4496.65535 -3314.99919    -0.11549     0.54800     1.16587
  n-local  -948.40065  -979.45950  -965.30511     0.00627    -0.02260     0.00401
  augment   313.69927   319.31788   317.85317    -0.00281     0.01040     0.00386
  Kinetic  5261.29088  5254.57303  5293.26995    -0.04146     0.14152     0.04796
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.91630     0.31380     0.94873    -0.02628     0.09570    -0.05223
  in kB       1.92119     0.65794     1.98919    -0.05511     0.20065    -0.10951
  external pressure =        1.52 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.884E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.268E-03 -.158E-03 0.150E-03
   -.100E+03 0.909E+02 -.114E+03   0.884E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.106E-03 0.551E-03 -.430E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.151E-03 -.270E-03 0.227E-03
   -.100E+03 -.910E+02 -.114E+03   0.884E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.652E-03 -.355E-03 -.496E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.806E-03 -.571E-03 0.284E-03
   -.833E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.170E-04 -.217E-03 -.264E-03
   0.834E+02 0.987E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.746E+01 -.117E+02   -.375E-03 -.216E-03 0.231E-03
   -.834E+02 -.987E+02 -.105E+03   0.123E+03 0.913E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.443E-04 0.750E-03 -.725E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.248E-03 0.168E-03 0.203E-03
   0.757E+02 0.892E+02 0.125E+03   -.112E+03 -.772E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.500E-03 -.362E-04 -.140E-04
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.165E-03 0.142E-03 -.288E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.768E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.971E-03 -.350E-03 0.270E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.148E-03 -.156E-03 -.166E-04
   0.642E+02 0.754E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.103E-02 -.762E-03 0.120E-03
   -.641E+02 0.752E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.262E-03 0.452E-03 -.199E-03
   0.643E+02 -.752E+02 0.128E+03   -.473E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.676E-03 0.337E-03 0.179E-03
   -.819E+02 -.160E+03 -.488E+01   0.913E+02 0.183E+03 -.287E+02   -.932E+01 -.228E+02 0.335E+02   0.165E-04 0.149E-02 -.238E-02
   0.820E+02 0.160E+03 -.489E+01   -.913E+02 -.183E+03 -.286E+02   0.931E+01 0.228E+02 0.335E+02   -.221E-05 0.191E-03 -.154E-03
   -.820E+02 0.160E+03 -.486E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.925E-03 0.208E-03 0.826E-03
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.126E-03 -.227E-03 -.155E-03
   0.997E+01 -.161E+03 0.418E+01   -.199E+02 0.186E+03 0.301E+02   0.991E+01 -.243E+02 -.341E+02   -.797E-03 -.473E-02 0.120E-02
   -.995E+01 0.161E+03 0.414E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   -.202E-03 0.495E-03 -.640E-03
   0.995E+01 0.161E+03 0.413E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.338E+02   0.698E-03 -.179E-03 0.507E-03
   -.996E+01 -.161E+03 0.414E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   0.274E-03 -.281E-03 -.495E-03
   -.587E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.416E-04 -.257E-03 0.339E-03
   0.588E+02 -.812E+02 0.411E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.212E-03 0.174E-03 -.250E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.154E-03 -.407E-03 0.580E-04
   0.587E+02 0.811E+02 0.411E+02   -.631E+02 -.860E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.248E-03 0.240E-03 -.401E-03
   0.425E+02 0.387E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   0.322E-04 0.257E-03 0.105E-03
   -.425E+02 -.387E+02 -.921E+02   0.455E+02 0.421E+02 0.985E+02   -.300E+01 -.343E+01 -.636E+01   -.360E-03 -.204E-03 0.160E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.301E+01 -.343E+01 -.637E+01   0.634E-04 0.146E-03 -.247E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.429E-03 -.223E-03 0.156E-04
   -.274E+02 0.110E+03 -.335E+01   0.278E+02 -.118E+03 0.304E+01   -.303E+00 0.771E+01 0.201E+00   -.841E-03 -.864E-03 0.221E-02
   0.271E+02 -.110E+03 -.469E+01   -.274E+02 0.118E+03 0.454E+01   0.289E+00 -.777E+01 0.151E+00   -.832E-05 0.351E-04 -.230E-03
   -.271E+02 -.110E+03 -.469E+01   0.274E+02 0.118E+03 0.454E+01   -.289E+00 -.777E+01 0.151E+00   0.640E-03 -.372E-03 0.563E-03
   0.271E+02 0.110E+03 -.467E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   0.138E-03 -.884E-04 -.340E-03
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.313E-04 -.632E-04 0.775E-04
   0.327E+02 -.360E+02 0.225E+02   -.359E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.116E-03 -.334E-04 -.722E-04
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.225E-04 -.526E-04 -.413E-04
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.816E-04 0.137E-03 -.306E-04
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.540E-04 0.126E-03 0.960E-04
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.683E-04 0.138E-04 -.214E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.264E-04 0.262E-04 0.140E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.441E-04 -.909E-04 -.722E-04
   -.712E+01 0.548E+02 -.663E+00   0.744E+01 -.605E+02 0.546E+00   -.310E+00 0.569E+01 0.888E-01   -.187E-03 -.178E-03 0.305E-03
   0.709E+01 -.548E+02 -.745E+00   -.740E+01 0.605E+02 0.647E+00   0.312E+00 -.569E+01 0.945E-01   -.180E-04 0.386E-04 -.121E-03
   -.709E+01 -.547E+02 -.745E+00   0.740E+01 0.604E+02 0.647E+00   -.312E+00 -.569E+01 0.946E-01   0.187E-03 -.157E-03 0.945E-04
   0.709E+01 0.548E+02 -.743E+00   -.740E+01 -.604E+02 0.645E+00   0.312E+00 0.569E+01 0.946E-01   0.350E-04 -.495E-04 -.121E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.138E-03 0.163E-03 0.140E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.151E-04 0.371E-04 -.657E-04
   -.117E+02 0.278E+02 0.233E+02   0.122E+02 -.338E+02 -.259E+02   -.510E+00 0.593E+01 0.258E+01   -.163E-03 0.287E-03 0.266E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.337E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.236E-04 -.968E-04 -.938E-04
   0.361E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   0.122E-03 0.781E-05 0.815E-04
   -.360E+01 -.244E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.609E-05 0.894E-04 -.118E-03
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.352E+02   -.728E+00 -.464E+01 0.479E+01   -.224E-03 -.233E-03 0.235E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.339E-04 -.683E-04 -.178E-03
   -.389E+02 0.793E+00 -.191E+02   0.436E+02 -.178E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.129E-03 0.130E-03 0.954E-04
   0.389E+02 -.802E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.135E-04 0.481E-04 -.142E-03
   -.389E+02 -.761E+00 -.191E+02   0.436E+02 0.175E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.272E-03 -.213E-03 0.469E-04
   0.389E+02 0.803E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.137E-04 -.550E-04 -.111E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.126E-04 0.204E-03 0.171E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.195E-04 0.142E-04 -.114E-03
   0.219E+02 0.367E+02 -.287E+02   -.227E+02 -.429E+02 0.322E+02   0.833E+00 0.615E+01 -.346E+01   -.615E-04 0.193E-03 0.162E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.484E-04 -.474E-04 -.112E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.528E-04 0.594E-04 0.121E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.291E-04 0.478E-04 -.124E-03
   0.157E+02 -.322E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.126E-03 -.347E-03 -.125E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.477E-04 -.188E-04 -.106E-03
   -.511E+02 0.319E+00 0.464E+02   0.560E+02 0.140E+00 -.493E+02   -.495E+01 -.465E+00 0.294E+01   0.658E-03 0.537E-03 0.551E-03
   0.511E+02 -.354E+00 0.463E+02   -.560E+02 -.108E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.930E-04 0.289E-03 -.568E-03
   -.510E+02 -.144E+00 0.462E+02   0.560E+02 -.314E+00 -.492E+02   -.495E+01 0.465E+00 0.295E+01   -.146E-02 -.455E-03 0.101E-02
   0.511E+02 0.363E+00 0.464E+02   -.560E+02 0.988E-01 -.493E+02   0.495E+01 -.467E+00 0.294E+01   -.155E-03 -.367E-03 -.663E-03
   0.140E+03 0.201E+02 0.404E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.472E-03 0.650E-03 0.724E-03
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.144E-03 0.244E-03 -.639E-03
   0.140E+03 -.198E+02 0.395E+01   -.168E+03 0.248E+02 -.195E+02   0.275E+02 -.500E+01 0.156E+02   -.655E-03 -.333E-03 0.227E-03
   -.140E+03 0.201E+02 0.405E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.204E-03 -.256E-03 -.658E-03
   -.310E+02 0.550E+01 -.103E+01   0.304E+02 -.565E+01 0.922E+00   0.642E+00 0.145E+00 0.108E+00   -.474E-03 0.119E-02 0.131E-02
   0.312E+02 -.574E+01 -.216E+01   -.306E+02 0.583E+01 0.205E+01   -.641E+00 -.109E+00 0.116E+00   0.337E-03 0.753E-03 -.184E-02
   -.310E+02 -.553E+01 -.112E+01   0.304E+02 0.568E+01 0.100E+01   0.643E+00 -.146E+00 0.116E+00   0.102E-02 -.733E-03 0.209E-03
   0.310E+02 0.561E+01 -.109E+01   -.304E+02 -.574E+01 0.968E+00   -.640E+00 0.142E+00 0.117E+00   0.942E-03 -.198E-02 0.118E-03
 -----------------------------------------------------------------------------------------------
   -.641E-01 -.182E+00 -.867E+02   -.117E-12 -.316E-12 0.249E-12   0.599E-01 0.191E+00 0.866E+02   0.228E-02 -.583E-02 -.317E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.009225     -0.000296      0.001026
      5.85174      4.41008      7.77832         0.007627      0.000516      0.002736
      7.23227      0.58482      2.05292        -0.007653     -0.001608      0.003052
      1.49040      7.06570      7.77832         0.009189     -0.000601      0.002319
      1.17849      1.78907      2.03720        -0.002934      0.006001      0.002409
      7.54419      5.86146      7.76259         0.000651     -0.006078      0.002188
      5.53982      2.03619      2.03720        -0.000579     -0.007819      0.001548
      3.18285      5.61433      7.76259         0.004809      0.005415     -0.000258
      3.88750      5.58035      0.47905        -0.002064      0.001401     -0.001858
      4.83517      2.07017      6.20445         0.003676     -0.006280      0.001620
      8.24884      5.89543      0.47905        -0.000728     -0.001307     -0.001169
      0.47384      1.75509      6.20445         0.001511      0.000543     -0.001726
      2.19921      7.04183      0.44383         0.002848     -0.000123     -0.001185
      6.52346      0.60869      6.16923        -0.001663     -0.001823     -0.001343
      6.56055      4.43396      0.44383         0.003121      0.000311     -0.000638
      2.16213      3.21657      6.16923        -0.005142     -0.001328      0.000057
      4.95944      4.93485      3.06032         0.000698      0.027184     -0.000700
      3.76324      2.71567      8.78572        -0.002068      0.004584     -0.006851
      0.59810      6.54093      3.06032         0.002196      0.004433     -0.005663
      8.12457      1.10959      8.78572        -0.001897     -0.004629     -0.006055
      4.40000      4.86988      5.22096        -0.041055      0.154439      0.126815
      4.32268      2.77314     10.94636        -0.000011      0.006361      0.002042
      0.03866      6.59841      5.22096         0.000015      0.006004      0.003261
      8.68401      1.05212     10.94636         0.000162     -0.006426      0.001518
      2.37244      2.12406      1.73943         0.015795     -0.015198     -0.014084
      6.35023      5.52646      7.46483        -0.012642      0.014411     -0.012746
      6.73378      1.70120      1.73943         0.012871      0.017705     -0.013938
      1.98889      5.94933      7.46483        -0.016651     -0.014885     -0.014178
      2.81168      6.04831      0.95156        -0.004972     -0.007738      0.013480
      5.91099      1.60222      6.67695         0.001941      0.008893      0.011955
      7.17302      5.42748      0.95156        -0.005911      0.007356      0.013805
      1.54966      2.22304      6.67695         0.005365     -0.006394      0.012682
      4.70718      4.30298      4.13649         0.034927     -0.144121     -0.113205
      4.01549      3.34754      9.86189         0.000989     -0.014788      0.005893
      0.34584      7.17281      4.13649        -0.000949     -0.014380      0.004904
      8.37683      0.47772      9.86189         0.000851      0.014643      0.005441
      2.98832      1.39735      1.17067        -0.000924      0.002122      0.001087
      5.73435      6.25318      6.89606         0.000818     -0.001210      0.000796
      7.34966      2.42791      1.17067        -0.000878     -0.002208      0.001193
      1.37301      5.22261      6.89606         0.000966      0.001988      0.001060
      2.37727      5.57205      1.85315         0.000423      0.001006     -0.000570
      6.34540      2.07847      7.57855        -0.000021     -0.001212     -0.000487
      6.73861      5.90374      1.85315         0.000177     -0.001407     -0.000540
      1.98406      1.74679      7.57855        -0.000186      0.001122     -0.000460
      4.76269      3.19589      4.11436         0.007263     -0.008749     -0.026156
      3.95998      4.45464      9.83976         0.000237     -0.000973     -0.001163
      0.40136      0.62937      4.11436        -0.000209     -0.000985     -0.001181
      8.32132      7.02115      9.83976         0.000210      0.000901     -0.001171
      0.71609      4.85159      3.46300        -0.000836      0.002159      0.001329
      8.00658      2.79893      9.18840         0.000778     -0.002542      0.001389
      5.07743      6.62420      3.46300        -0.000553     -0.005062     -0.001502
      3.64524      1.02633      9.18840         0.000773      0.002479      0.001386
      0.74117      3.15247      3.13074        -0.002775      0.007538      0.007817
      7.98150      4.49805      8.85614         0.002899     -0.007807      0.008078
      5.10251      0.67279      3.13074        -0.002599     -0.006250      0.007373
      3.62016      6.97773      8.85614         0.002927      0.007908      0.008236
      1.38574      3.72703      4.60455        -0.002681      0.002330     -0.006998
      7.33694      3.92350     10.32994         0.002674     -0.002707     -0.006756
      5.74708      0.09823      4.60455        -0.002339     -0.001387     -0.006584
      2.97560      7.55229     10.32994         0.002679      0.002638     -0.006816
      7.95018      4.68042      4.99747         0.003902     -0.004093     -0.001620
      0.77249      2.97011     10.72287        -0.003600      0.003783     -0.001536
      3.58884      6.79537      4.99747         0.001022      0.006489     -0.000405
      5.13383      0.85515     10.72287        -0.003606     -0.003878     -0.001534
      8.13240      3.03149      5.17369        -0.000679      0.006772     -0.003907
      0.59027      4.61903     10.89909         0.000645     -0.006793     -0.003766
      3.77106      0.79377      5.17369        -0.000391     -0.006124     -0.002509
      4.95161      6.85675     10.89909         0.000633      0.006726     -0.003771
      0.63090      3.88174      3.88237         0.009533     -0.005194     -0.001170
      8.09177      3.76879      9.60776        -0.009153      0.005354     -0.001448
      4.99224      7.59405      3.88237         0.010417      0.006467     -0.001338
      3.73043      0.05648      9.60776        -0.009314     -0.005529     -0.001306
      8.04581      3.79255      4.47702        -0.010642     -0.004126      0.003246
      0.67686      3.85797     10.20242         0.010519      0.004145      0.003535
      3.68447      0.03271      4.47702        -0.008776     -0.002768      0.004646
      5.03820      7.61781     10.20242         0.010744     -0.004267      0.003091
      4.72373      3.82033      1.26521         0.000662      0.000615      0.001106
      3.99894      3.83020      6.99060        -0.003267     -0.012727      0.009791
      0.36239      0.00493      1.26521         0.000356     -0.000441     -0.001613
      8.36028      7.64559      6.99060        -0.000925      0.001517     -0.002010
 -----------------------------------------------------------------------------------
    total drift:                               -0.001930      0.003520     -0.160140


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62136250 eV

  energy  without entropy=     -482.63857763  energy(sigma->0) =     -482.62710088

 d Force = 0.8566053E-04[-0.232E-02, 0.249E-02]  d Energy = 0.8514886E-04 0.512E-06
 d Force =-0.2780795E+01[-0.278E+01,-0.278E+01]  d Ewald  =-0.2780941E+01 0.146E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.69


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  23/ 66
  Displacement:        2/  2
  Total:              46/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.03: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   46.20: real time   58.19


----------------------------------------- Iteration   48(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.78: real time    4.79
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.88: real time    4.89

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.7660564E-03  (-0.6238898E-01)
 number of electron     312.0020645 magnetization 
 augmentation part       51.5838428 magnetization 

 Broyden mixing:
  rms(total) = 0.18511E-01    rms(broyden)= 0.18426E-01
  rms(prec ) = 0.20704E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.31278604
  -Hartree energ DENC   =    -10132.87831649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32654202
  PAW double counting   =     28146.20907176   -28907.35916265
  entropy T*S    EENTRO =         0.01725940
  eigenvalues    EBANDS =     -2544.01240284
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62059637 eV

  energy without entropy =     -482.63785577  energy(sigma->0) =     -482.62634951


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.42: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.51: real time    5.53

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.9401345E-04  (-0.6206987E-03)
 number of electron     312.0020645 magnetization 
 augmentation part       51.5841682 magnetization 

 Broyden mixing:
  rms(total) = 0.91198E-02    rms(broyden)= 0.91107E-02
  rms(prec ) = 0.10503E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5691
  1.5691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.31278604
  -Hartree energ DENC   =    -10132.62210644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.30948622
  PAW double counting   =     28141.22727111   -28902.38696077
  entropy T*S    EENTRO =         0.01720619
  eigenvalues    EBANDS =     -2544.24199913
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62069039 eV

  energy without entropy =     -482.63789658  energy(sigma->0) =     -482.62642579


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.63: real time    5.63
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.71: real time    5.72

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.1335631E-03  (-0.6755991E-04)
 number of electron     312.0020645 magnetization 
 augmentation part       51.5844531 magnetization 

 Broyden mixing:
  rms(total) = 0.28998E-02    rms(broyden)= 0.28946E-02
  rms(prec ) = 0.32876E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4501
  1.0181  1.8821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.31278604
  -Hartree energ DENC   =    -10132.50865162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.30251975
  PAW double counting   =     28137.73255483   -28898.88078701
  entropy T*S    EENTRO =         0.01718875
  eigenvalues    EBANDS =     -2544.35979395
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62055682 eV

  energy without entropy =     -482.63774557  energy(sigma->0) =     -482.62628641


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(   4)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.57: real time    5.57
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.64: real time    5.89

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) :-0.3695987E-05  (-0.1249824E-04)
 number of electron     312.0020645 magnetization 
 augmentation part       51.5845150 magnetization 

 Broyden mixing:
  rms(total) = 0.17874E-02    rms(broyden)= 0.17868E-02
  rms(prec ) = 0.19974E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5034
  2.1600  1.1751  1.1751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.31278604
  -Hartree energ DENC   =    -10132.51608883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.30309016
  PAW double counting   =     28136.79839638   -28897.94398894
  entropy T*S    EENTRO =         0.01720288
  eigenvalues    EBANDS =     -2544.35558461
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62056052 eV

  energy without entropy =     -482.63776340  energy(sigma->0) =     -482.62629482


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.63: real time    5.63
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.71: real time    5.72

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) : 0.1827745E-05  (-0.1767546E-05)
 number of electron     312.0020645 magnetization 
 augmentation part       51.5845083 magnetization 

 Broyden mixing:
  rms(total) = 0.54142E-03    rms(broyden)= 0.54087E-03
  rms(prec ) = 0.65583E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4259
  2.3251  1.2668  1.2668  0.8450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.31278604
  -Hartree energ DENC   =    -10132.51558098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.30301731
  PAW double counting   =     28135.97389761   -28897.12273763
  entropy T*S    EENTRO =         0.01720835
  eigenvalues    EBANDS =     -2544.35277578
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62055869 eV

  energy without entropy =     -482.63776704  energy(sigma->0) =     -482.62629481


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.28: real time    6.29
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.33: real time    7.06

 eigenvalue-minimisations  :  5448
 total energy-change (2. order) : 0.7242124E-07  (-0.2525786E-06)
 number of electron     312.0020645 magnetization 
 augmentation part       51.5845083 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.31278604
  -Hartree energ DENC   =    -10132.51378261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.30296436
  PAW double counting   =     28135.75440794   -28896.90290437
  entropy T*S    EENTRO =         0.01720691
  eigenvalues    EBANDS =     -2544.35486328
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62055862 eV

  energy without entropy =     -482.63776553  energy(sigma->0) =     -482.62629426


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8705
   2-  1s   -505.8637
   3-  1s   -505.8698
   4-  1s   -505.8675
   5-  1s   -506.0270
   6-  1s   -506.0243
   7-  1s   -506.0288
   8-  1s   -506.0226
   9-  1s   -506.0336
  10-  1s   -506.0295
  11-  1s   -506.0326
  12-  1s   -506.0313
  13-  1s   -506.1472
  14-  1s   -506.1460
  15-  1s   -506.1487
  16-  1s   -506.1441
  17-  1s   -506.0068
  18-  1s   -505.9729
  19-  1s   -505.9742
  20-  1s   -505.9734
  21-  1s   -505.9224
  22-  1s   -505.9166
  23-  1s   -505.9160
  24-  1s   -505.9160
  25-  1s   -267.2584
  26-  1s   -267.2526
  27-  1s   -267.2588
  28-  1s   -267.2543
  29-  1s   -267.3755
  30-  1s   -267.3723
  31-  1s   -267.3763
  32-  1s   -267.3721
  33-  1s   -267.3057
  34-  1s   -267.2746
  35-  1s   -267.2749
  36-  1s   -267.2745
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3144
  70-  1s   -378.3136
  71-  1s   -378.3178
  72-  1s   -378.3134
  73-  1s   -376.6147
  74-  1s   -376.6134
  75-  1s   -376.6141
  76-  1s   -376.6136
  77-  1s  -9518.5473  2s  -1151.9913  2p   -997.6416  3s   -123.5762  3p    -77.7736
     
  78-  1s  -9518.5332  2s  -1151.9780  2p   -997.6282  3s   -123.5628  3p    -77.7602
     
  79-  1s  -9518.5413  2s  -1151.9853  2p   -997.6356  3s   -123.5702  3p    -77.7676
     
  80-  1s  -9518.5441  2s  -1151.9881  2p   -997.6384  3s   -123.5720  3p    -77.7693
     

 E-fermi :  -0.6825     XC(G=0):  -8.6686     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0679      2.00000
      2     -22.0252      2.00000
      3     -21.9422      2.00000
      4     -21.9383      2.00000
      5     -21.8678      2.00000
      6     -21.8648      2.00000
      7     -21.8311      2.00000
      8     -21.8167      2.00000
      9     -21.7963      2.00000
     10     -21.7895      2.00000
     11     -21.7825      2.00000
     12     -21.7563      2.00000
     13     -20.0414      2.00000
     14     -20.0343      2.00000
     15     -20.0319      2.00000
     16     -20.0307      2.00000
     17     -19.8450      2.00000
     18     -19.7945      2.00000
     19     -19.6585      2.00000
     20     -19.6533      2.00000
     21     -19.5984      2.00000
     22     -19.5797      2.00000
     23     -19.5534      2.00000
     24     -19.5387      2.00000
     25     -19.5143      2.00000
     26     -19.4675      2.00000
     27     -19.4648      2.00000
     28     -19.4625      2.00000
     29     -14.4697      2.00000
     30     -14.4681      2.00000
     31     -14.4620      2.00000
     32     -14.4606      2.00000
     33      -9.9384      2.00000
     34      -9.8836      2.00000
     35      -9.8638      2.00000
     36      -9.8061      2.00000
     37      -9.7418      2.00000
     38      -9.6727      2.00000
     39      -9.5967      2.00000
     40      -9.5922      2.00000
     41      -9.2700      2.00000
     42      -9.1522      2.00000
     43      -9.1306      2.00000
     44      -9.0395      2.00000
     45      -8.6032      2.00000
     46      -8.5967      2.00000
     47      -8.5929      2.00000
     48      -8.5722      2.00000
     49      -8.5232      2.00000
     50      -8.5204      2.00000
     51      -8.2620      2.00000
     52      -8.2452      2.00000
     53      -8.2318      2.00000
     54      -8.2247      2.00000
     55      -7.8135      2.00000
     56      -7.6448      2.00000
     57      -7.6278      2.00000
     58      -7.6085      2.00000
     59      -7.5364      2.00000
     60      -7.4423      2.00000
     61      -7.4291      2.00000
     62      -7.4190      2.00000
     63      -7.3502      2.00000
     64      -7.3344      2.00000
     65      -7.1527      2.00000
     66      -7.1366      2.00000
     67      -7.1291      2.00000
     68      -7.0485      2.00000
     69      -6.8055      2.00000
     70      -6.7695      2.00000
     71      -6.7387      2.00000
     72      -6.7293      2.00000
     73      -6.6524      2.00000
     74      -6.5499      2.00000
     75      -6.4856      2.00000
     76      -6.3973      2.00000
     77      -6.2652      2.00000
     78      -6.2062      2.00000
     79      -6.1092      2.00000
     80      -6.0823      2.00000
     81      -6.0524      2.00000
     82      -5.9067      2.00000
     83      -5.7552      2.00000
     84      -5.7146      2.00000
     85      -5.6805      2.00000
     86      -5.5964      2.00000
     87      -5.5741      2.00000
     88      -5.5550      2.00000
     89      -5.4937      2.00000
     90      -5.4472      2.00000
     91      -5.4165      2.00000
     92      -5.4006      2.00000
     93      -5.3000      2.00000
     94      -5.2337      2.00000
     95      -5.1410      2.00000
     96      -5.0647      2.00000
     97      -4.9858      2.00000
     98      -4.9583      2.00000
     99      -4.8240      2.00000
    100      -4.7688      2.00000
    101      -4.7539      2.00000
    102      -4.6323      2.00000
    103      -4.5836      2.00000
    104      -4.5684      2.00000
    105      -4.5167      2.00000
    106      -4.4806      2.00000
    107      -4.4386      2.00000
    108      -4.4175      2.00000
    109      -4.2598      2.00000
    110      -4.2418      2.00000
    111      -4.2024      2.00000
    112      -4.1339      2.00000
    113      -4.0979      2.00000
    114      -3.8939      2.00000
    115      -3.7723      2.00000
    116      -3.7660      2.00000
    117      -3.7461      2.00000
    118      -3.3496      2.00000
    119      -2.9824      2.00000
    120      -2.8444      2.00000
    121      -2.8106      2.00000
    122      -2.7215      2.00000
    123      -2.6717      2.00000
    124      -2.6620      2.00000
    125      -2.5897      2.00000
    126      -2.5045      2.00000
    127      -2.4766      2.00000
    128      -2.4440      2.00000
    129      -2.3612      2.00000
    130      -2.3147      2.00000
    131      -2.2933      2.00000
    132      -2.2883      2.00000
    133      -2.2015      2.00000
    134      -2.1683      2.00000
    135      -2.1070      2.00000
    136      -2.0875      2.00000
    137      -2.0763      2.00000
    138      -2.0557      2.00000
    139      -1.8722      2.00000
    140      -1.8651      2.00000
    141      -1.8273      2.00000
    142      -1.6530      2.00000
    143      -1.6415      2.00000
    144      -1.6306      2.00000
    145      -1.3515      2.00000
    146      -1.3060      2.00000
    147      -1.3050      2.00000
    148      -1.2433      2.00000
    149      -1.2403      2.00000
    150      -1.2139      2.00000
    151      -1.1640      2.00000
    152      -1.0573      2.00000
    153      -1.0272      2.00001
    154      -0.8154      2.06803
    155      -0.7462      1.87129
    156      -0.6964      1.23239
    157       3.5920      0.00000
    158       3.6298      0.00000
    159       3.6868      0.00000
    160       3.7620      0.00000
    161       3.7822      0.00000
    162       3.8831      0.00000
    163       4.0245      0.00000
    164       4.0737      0.00000
    165       4.1031      0.00000
    166       4.1234      0.00000
    167       4.2101      0.00000
    168       4.3885      0.00000
    169       4.6201      0.00000
    170       5.1059      0.00000
    171       5.7021      0.00000
    172       5.8619      0.00000
    173       6.0734      0.00000
    174       6.1402      0.00000
    175       6.3189      0.00000
    176       6.3995      0.00000
    177       6.5789      0.00000
    178       6.5983      0.00000
    179       6.7158      0.00000
    180       6.7676      0.00000
    181       6.8680      0.00000
    182       7.1121      0.00000
    183       7.1309      0.00000
    184       7.4114      0.00000
    185       7.4702      0.00000
    186       7.6084      0.00000
    187       7.7294      0.00000
    188       7.7426      0.00000
    189       7.8675      0.00000
    190       7.9197      0.00000
    191       8.0110      0.00000
    192       8.2305      0.00000
    193       8.2331      0.00000
    194       8.2644      0.00000
    195       8.3183      0.00000
    196       8.4376      0.00000
    197       8.5595      0.00000
    198       8.7080      0.00000
    199       8.7363      0.00000
    200       8.7652      0.00000
    201       8.9248      0.00000
    202       9.0862      0.00000
    203       9.2602      0.00000
    204       9.2751      0.00000
    205       9.2807      0.00000
    206       9.3796      0.00000
    207       9.4430      0.00000
    208       9.5972      0.00000
    209       9.7435      0.00000
    210       9.7478      0.00000
    211       9.7597      0.00000
    212       9.9046      0.00000
    213       9.9966      0.00000
    214      10.1734      0.00000
    215      10.1799      0.00000
    216      10.1927      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0418      2.00000
      2     -22.0040      2.00000
      3     -21.9816      2.00000
      4     -21.9598      2.00000
      5     -21.8552      2.00000
      6     -21.8509      2.00000
      7     -21.8335      2.00000
      8     -21.8236      2.00000
      9     -21.8024      2.00000
     10     -21.7939      2.00000
     11     -21.7782      2.00000
     12     -21.7590      2.00000
     13     -20.0387      2.00000
     14     -20.0340      2.00000
     15     -20.0333      2.00000
     16     -20.0316      2.00000
     17     -19.8030      2.00000
     18     -19.7597      2.00000
     19     -19.7122      2.00000
     20     -19.6903      2.00000
     21     -19.5773      2.00000
     22     -19.5590      2.00000
     23     -19.5481      2.00000
     24     -19.5381      2.00000
     25     -19.5121      2.00000
     26     -19.4877      2.00000
     27     -19.4719      2.00000
     28     -19.4675      2.00000
     29     -14.4678      2.00000
     30     -14.4660      2.00000
     31     -14.4638      2.00000
     32     -14.4622      2.00000
     33      -9.9223      2.00000
     34      -9.8919      2.00000
     35      -9.8388      2.00000
     36      -9.8102      2.00000
     37      -9.7191      2.00000
     38      -9.6583      2.00000
     39      -9.6423      2.00000
     40      -9.6189      2.00000
     41      -9.2390      2.00000
     42      -9.1813      2.00000
     43      -9.0579      2.00000
     44      -9.0250      2.00000
     45      -8.6143      2.00000
     46      -8.6050      2.00000
     47      -8.5899      2.00000
     48      -8.5791      2.00000
     49      -8.4772      2.00000
     50      -8.4166      2.00000
     51      -8.2999      2.00000
     52      -8.2589      2.00000
     53      -8.2432      2.00000
     54      -8.1905      2.00000
     55      -8.1102      2.00000
     56      -7.9643      2.00000
     57      -7.5912      2.00000
     58      -7.5268      2.00000
     59      -7.4508      2.00000
     60      -7.4181      2.00000
     61      -7.4175      2.00000
     62      -7.3898      2.00000
     63      -7.3844      2.00000
     64      -7.3532      2.00000
     65      -7.1431      2.00000
     66      -7.1294      2.00000
     67      -7.0795      2.00000
     68      -7.0575      2.00000
     69      -6.7840      2.00000
     70      -6.7291      2.00000
     71      -6.6844      2.00000
     72      -6.6355      2.00000
     73      -6.5886      2.00000
     74      -6.5629      2.00000
     75      -6.4220      2.00000
     76      -6.3943      2.00000
     77      -6.3064      2.00000
     78      -6.2456      2.00000
     79      -6.2113      2.00000
     80      -6.1379      2.00000
     81      -5.9813      2.00000
     82      -5.8478      2.00000
     83      -5.8413      2.00000
     84      -5.7262      2.00000
     85      -5.6893      2.00000
     86      -5.6140      2.00000
     87      -5.5812      2.00000
     88      -5.5559      2.00000
     89      -5.5063      2.00000
     90      -5.4907      2.00000
     91      -5.4283      2.00000
     92      -5.4151      2.00000
     93      -5.1940      2.00000
     94      -5.1596      2.00000
     95      -5.1461      2.00000
     96      -5.0731      2.00000
     97      -4.8657      2.00000
     98      -4.8086      2.00000
     99      -4.7849      2.00000
    100      -4.6891      2.00000
    101      -4.6784      2.00000
    102      -4.6260      2.00000
    103      -4.6231      2.00000
    104      -4.5682      2.00000
    105      -4.5638      2.00000
    106      -4.5102      2.00000
    107      -4.4927      2.00000
    108      -4.4359      2.00000
    109      -4.2504      2.00000
    110      -4.2271      2.00000
    111      -4.1574      2.00000
    112      -4.1426      2.00000
    113      -4.1024      2.00000
    114      -4.0446      2.00000
    115      -4.0223      2.00000
    116      -3.9759      2.00000
    117      -3.6306      2.00000
    118      -3.2883      2.00000
    119      -3.2717      2.00000
    120      -3.1072      2.00000
    121      -2.6449      2.00000
    122      -2.6422      2.00000
    123      -2.5919      2.00000
    124      -2.5400      2.00000
    125      -2.4777      2.00000
    126      -2.4316      2.00000
    127      -2.4002      2.00000
    128      -2.3949      2.00000
    129      -2.3095      2.00000
    130      -2.2703      2.00000
    131      -2.2407      2.00000
    132      -2.1995      2.00000
    133      -2.1949      2.00000
    134      -2.1636      2.00000
    135      -2.1445      2.00000
    136      -2.1193      2.00000
    137      -2.0769      2.00000
    138      -2.0133      2.00000
    139      -1.9768      2.00000
    140      -1.8614      2.00000
    141      -1.8553      2.00000
    142      -1.7254      2.00000
    143      -1.6663      2.00000
    144      -1.6595      2.00000
    145      -1.3637      2.00000
    146      -1.2934      2.00000
    147      -1.2852      2.00000
    148      -1.2697      2.00000
    149      -1.1882      2.00000
    150      -1.1793      2.00000
    151      -1.0915      2.00000
    152      -1.0398      2.00001
    153      -0.9920      2.00011
    154      -0.9047      2.00734
    155      -0.8501      2.03921
    156      -0.8212      2.06447
    157       3.6005      0.00000
    158       3.6698      0.00000
    159       3.7476      0.00000
    160       3.8143      0.00000
    161       3.8474      0.00000
    162       3.8678      0.00000
    163       3.9512      0.00000
    164       3.9857      0.00000
    165       4.0845      0.00000
    166       4.1494      0.00000
    167       4.2151      0.00000
    168       4.3297      0.00000
    169       4.8240      0.00000
    170       5.2870      0.00000
    171       5.2962      0.00000
    172       5.6501      0.00000
    173       6.0294      0.00000
    174       6.0921      0.00000
    175       6.2627      0.00000
    176       6.3042      0.00000
    177       6.5858      0.00000
    178       6.6044      0.00000
    179       6.7454      0.00000
    180       6.8537      0.00000
    181       6.9329      0.00000
    182       7.0514      0.00000
    183       7.1402      0.00000
    184       7.2957      0.00000
    185       7.4430      0.00000
    186       7.5842      0.00000
    187       7.6265      0.00000
    188       7.8720      0.00000
    189       7.9659      0.00000
    190       7.9949      0.00000
    191       8.1629      0.00000
    192       8.1979      0.00000
    193       8.3442      0.00000
    194       8.4221      0.00000
    195       8.4643      0.00000
    196       8.5288      0.00000
    197       8.6297      0.00000
    198       8.7028      0.00000
    199       8.7911      0.00000
    200       8.9031      0.00000
    201       9.0027      0.00000
    202       9.1239      0.00000
    203       9.1604      0.00000
    204       9.2234      0.00000
    205       9.2470      0.00000
    206       9.2964      0.00000
    207       9.3242      0.00000
    208       9.5389      0.00000
    209       9.6529      0.00000
    210       9.7171      0.00000
    211       9.9640      0.00000
    212      10.0213      0.00000
    213      10.0673      0.00000
    214      10.1010      0.00000
    215      10.1430      0.00000
    216      10.1590      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0375      2.00000
      2     -22.0115      2.00000
      3     -21.9332      2.00000
      4     -21.9299      2.00000
      5     -21.8968      2.00000
      6     -21.8918      2.00000
      7     -21.8290      2.00000
      8     -21.8174      2.00000
      9     -21.7986      2.00000
     10     -21.7946      2.00000
     11     -21.7842      2.00000
     12     -21.7637      2.00000
     13     -20.0365      2.00000
     14     -20.0327      2.00000
     15     -20.0322      2.00000
     16     -20.0312      2.00000
     17     -19.8123      2.00000
     18     -19.7778      2.00000
     19     -19.6538      2.00000
     20     -19.6459      2.00000
     21     -19.6361      2.00000
     22     -19.6317      2.00000
     23     -19.5316      2.00000
     24     -19.5283      2.00000
     25     -19.4941      2.00000
     26     -19.4775      2.00000
     27     -19.4714      2.00000
     28     -19.4680      2.00000
     29     -14.4676      2.00000
     30     -14.4661      2.00000
     31     -14.4635      2.00000
     32     -14.4623      2.00000
     33      -9.8460      2.00000
     34      -9.7963      2.00000
     35      -9.7743      2.00000
     36      -9.7060      2.00000
     37      -9.6739      2.00000
     38      -9.6390      2.00000
     39      -9.5756      2.00000
     40      -9.5265      2.00000
     41      -9.4218      2.00000
     42      -9.2931      2.00000
     43      -9.2444      2.00000
     44      -9.2040      2.00000
     45      -8.7095      2.00000
     46      -8.6983      2.00000
     47      -8.5809      2.00000
     48      -8.5754      2.00000
     49      -8.4440      2.00000
     50      -8.4287      2.00000
     51      -8.2638      2.00000
     52      -8.2580      2.00000
     53      -8.2118      2.00000
     54      -8.1834      2.00000
     55      -8.0529      2.00000
     56      -7.9374      2.00000
     57      -7.5535      2.00000
     58      -7.5174      2.00000
     59      -7.4879      2.00000
     60      -7.4614      2.00000
     61      -7.4213      2.00000
     62      -7.3789      2.00000
     63      -7.3577      2.00000
     64      -7.3412      2.00000
     65      -7.1015      2.00000
     66      -7.0993      2.00000
     67      -7.0724      2.00000
     68      -7.0374      2.00000
     69      -6.7319      2.00000
     70      -6.6746      2.00000
     71      -6.6708      2.00000
     72      -6.6218      2.00000
     73      -6.5947      2.00000
     74      -6.5830      2.00000
     75      -6.4892      2.00000
     76      -6.4864      2.00000
     77      -6.3044      2.00000
     78      -6.3001      2.00000
     79      -6.2241      2.00000
     80      -6.2172      2.00000
     81      -6.0004      2.00000
     82      -5.9193      2.00000
     83      -5.7764      2.00000
     84      -5.7502      2.00000
     85      -5.6531      2.00000
     86      -5.5911      2.00000
     87      -5.5781      2.00000
     88      -5.5461      2.00000
     89      -5.5095      2.00000
     90      -5.4597      2.00000
     91      -5.4102      2.00000
     92      -5.3700      2.00000
     93      -5.2125      2.00000
     94      -5.1953      2.00000
     95      -5.0983      2.00000
     96      -5.0960      2.00000
     97      -4.8519      2.00000
     98      -4.8292      2.00000
     99      -4.7703      2.00000
    100      -4.7220      2.00000
    101      -4.6754      2.00000
    102      -4.6618      2.00000
    103      -4.6123      2.00000
    104      -4.5594      2.00000
    105      -4.5468      2.00000
    106      -4.5112      2.00000
    107      -4.4841      2.00000
    108      -4.4471      2.00000
    109      -4.2604      2.00000
    110      -4.2395      2.00000
    111      -4.2053      2.00000
    112      -4.2001      2.00000
    113      -4.1593      2.00000
    114      -4.0602      2.00000
    115      -4.0565      2.00000
    116      -4.0006      2.00000
    117      -3.4907      2.00000
    118      -3.2127      2.00000
    119      -3.0639      2.00000
    120      -2.9914      2.00000
    121      -2.6184      2.00000
    122      -2.6132      2.00000
    123      -2.5431      2.00000
    124      -2.5339      2.00000
    125      -2.4461      2.00000
    126      -2.4227      2.00000
    127      -2.4093      2.00000
    128      -2.3027      2.00000
    129      -2.3012      2.00000
    130      -2.2633      2.00000
    131      -2.2489      2.00000
    132      -2.1930      2.00000
    133      -2.1840      2.00000
    134      -2.1641      2.00000
    135      -2.1170      2.00000
    136      -2.1046      2.00000
    137      -2.0190      2.00000
    138      -2.0164      2.00000
    139      -1.9472      2.00000
    140      -1.9224      2.00000
    141      -1.8356      2.00000
    142      -1.8173      2.00000
    143      -1.7756      2.00000
    144      -1.7219      2.00000
    145      -1.4765      2.00000
    146      -1.4475      2.00000
    147      -1.2753      2.00000
    148      -1.2660      2.00000
    149      -1.1789      2.00000
    150      -1.1442      2.00000
    151      -1.0640      2.00000
    152      -1.0280      2.00001
    153      -1.0062      2.00005
    154      -0.8847      2.01490
    155      -0.8632      2.02838
    156      -0.8223      2.06370
    157       3.5482      0.00000
    158       3.5721      0.00000
    159       3.7189      0.00000
    160       3.7586      0.00000
    161       3.7988      0.00000
    162       3.8563      0.00000
    163       3.9183      0.00000
    164       3.9555      0.00000
    165       4.1968      0.00000
    166       4.2041      0.00000
    167       4.2852      0.00000
    168       4.3655      0.00000
    169       4.9115      0.00000
    170       5.3510      0.00000
    171       5.5845      0.00000
    172       5.7690      0.00000
    173       6.0300      0.00000
    174       6.1448      0.00000
    175       6.1568      0.00000
    176       6.3178      0.00000
    177       6.3352      0.00000
    178       6.4134      0.00000
    179       6.5731      0.00000
    180       6.7098      0.00000
    181       6.9484      0.00000
    182       6.9766      0.00000
    183       7.1225      0.00000
    184       7.1967      0.00000
    185       7.6626      0.00000
    186       7.6810      0.00000
    187       7.8114      0.00000
    188       7.9205      0.00000
    189       7.9332      0.00000
    190       8.0561      0.00000
    191       8.0914      0.00000
    192       8.1276      0.00000
    193       8.2219      0.00000
    194       8.2390      0.00000
    195       8.3937      0.00000
    196       8.5075      0.00000
    197       8.5409      0.00000
    198       8.6668      0.00000
    199       8.8147      0.00000
    200       8.8978      0.00000
    201       8.9016      0.00000
    202       9.0858      0.00000
    203       9.1818      0.00000
    204       9.2037      0.00000
    205       9.2533      0.00000
    206       9.4718      0.00000
    207       9.5555      0.00000
    208       9.6827      0.00000
    209       9.7493      0.00000
    210       9.8042      0.00000
    211       9.8826      0.00000
    212       9.9221      0.00000
    213       9.9905      0.00000
    214      10.0878      0.00000
    215      10.1238      0.00000
    216      10.2169      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0157      2.00000
      2     -21.9935      2.00000
      3     -21.9645      2.00000
      4     -21.9520      2.00000
      5     -21.8766      2.00000
      6     -21.8729      2.00000
      7     -21.8407      2.00000
      8     -21.8299      2.00000
      9     -21.8080      2.00000
     10     -21.7943      2.00000
     11     -21.7831      2.00000
     12     -21.7619      2.00000
     13     -20.0354      2.00000
     14     -20.0331      2.00000
     15     -20.0320      2.00000
     16     -20.0314      2.00000
     17     -19.7773      2.00000
     18     -19.7490      2.00000
     19     -19.6988      2.00000
     20     -19.6823      2.00000
     21     -19.6020      2.00000
     22     -19.5989      2.00000
     23     -19.5465      2.00000
     24     -19.5409      2.00000
     25     -19.5028      2.00000
     26     -19.4995      2.00000
     27     -19.4660      2.00000
     28     -19.4611      2.00000
     29     -14.4666      2.00000
     30     -14.4651      2.00000
     31     -14.4642      2.00000
     32     -14.4631      2.00000
     33      -9.8360      2.00000
     34      -9.8069      2.00000
     35      -9.7571      2.00000
     36      -9.7152      2.00000
     37      -9.6378      2.00000
     38      -9.6270      2.00000
     39      -9.5866      2.00000
     40      -9.5595      2.00000
     41      -9.3845      2.00000
     42      -9.2989      2.00000
     43      -9.2666      2.00000
     44      -9.2202      2.00000
     45      -8.7218      2.00000
     46      -8.7059      2.00000
     47      -8.5881      2.00000
     48      -8.5758      2.00000
     49      -8.4111      2.00000
     50      -8.3592      2.00000
     51      -8.3022      2.00000
     52      -8.2765      2.00000
     53      -8.2104      2.00000
     54      -8.1345      2.00000
     55      -8.1125      2.00000
     56      -7.9864      2.00000
     57      -7.5381      2.00000
     58      -7.5192      2.00000
     59      -7.4916      2.00000
     60      -7.4686      2.00000
     61      -7.3976      2.00000
     62      -7.3754      2.00000
     63      -7.3613      2.00000
     64      -7.3440      2.00000
     65      -7.0978      2.00000
     66      -7.0904      2.00000
     67      -7.0752      2.00000
     68      -7.0473      2.00000
     69      -6.7522      2.00000
     70      -6.6880      2.00000
     71      -6.6784      2.00000
     72      -6.6439      2.00000
     73      -6.5737      2.00000
     74      -6.5545      2.00000
     75      -6.4761      2.00000
     76      -6.4296      2.00000
     77      -6.3216      2.00000
     78      -6.3078      2.00000
     79      -6.2445      2.00000
     80      -6.2012      2.00000
     81      -5.9872      2.00000
     82      -5.9251      2.00000
     83      -5.8093      2.00000
     84      -5.7778      2.00000
     85      -5.6401      2.00000
     86      -5.6076      2.00000
     87      -5.5734      2.00000
     88      -5.5384      2.00000
     89      -5.5007      2.00000
     90      -5.4844      2.00000
     91      -5.4154      2.00000
     92      -5.3632      2.00000
     93      -5.2217      2.00000
     94      -5.1642      2.00000
     95      -5.1176      2.00000
     96      -5.1032      2.00000
     97      -4.8873      2.00000
     98      -4.8291      2.00000
     99      -4.7755      2.00000
    100      -4.7370      2.00000
    101      -4.6949      2.00000
    102      -4.6690      2.00000
    103      -4.6243      2.00000
    104      -4.6122      2.00000
    105      -4.5820      2.00000
    106      -4.5131      2.00000
    107      -4.4610      2.00000
    108      -4.4245      2.00000
    109      -4.2639      2.00000
    110      -4.2472      2.00000
    111      -4.2408      2.00000
    112      -4.2149      2.00000
    113      -4.1133      2.00000
    114      -4.0403      2.00000
    115      -4.0095      2.00000
    116      -3.8801      2.00000
    117      -3.3343      2.00000
    118      -3.1312      2.00000
    119      -2.9350      2.00000
    120      -2.8814      2.00000
    121      -2.8043      2.00000
    122      -2.7633      2.00000
    123      -2.6232      2.00000
    124      -2.5350      2.00000
    125      -2.4781      2.00000
    126      -2.4224      2.00000
    127      -2.3660      2.00000
    128      -2.3330      2.00000
    129      -2.2972      2.00000
    130      -2.2731      2.00000
    131      -2.2436      2.00000
    132      -2.2111      2.00000
    133      -2.1744      2.00000
    134      -2.1134      2.00000
    135      -2.0785      2.00000
    136      -2.0484      2.00000
    137      -2.0129      2.00000
    138      -1.9918      2.00000
    139      -1.9628      2.00000
    140      -1.9286      2.00000
    141      -1.8611      2.00000
    142      -1.8012      2.00000
    143      -1.7548      2.00000
    144      -1.7392      2.00000
    145      -1.4821      2.00000
    146      -1.4483      2.00000
    147      -1.3478      2.00000
    148      -1.2884      2.00000
    149      -1.2312      2.00000
    150      -1.1695      2.00000
    151      -1.1337      2.00000
    152      -1.1043      2.00000
    153      -0.9555      2.00078
    154      -0.8911      2.01200
    155      -0.8297      2.05776
    156      -0.7741      2.02785
    157       3.5937      0.00000
    158       3.6407      0.00000
    159       3.7003      0.00000
    160       3.7609      0.00000
    161       3.8206      0.00000
    162       3.8720      0.00000
    163       3.9022      0.00000
    164       3.9465      0.00000
    165       4.1304      0.00000
    166       4.2043      0.00000
    167       4.2623      0.00000
    168       4.3286      0.00000
    169       5.0684      0.00000
    170       5.4363      0.00000
    171       5.5039      0.00000
    172       5.7126      0.00000
    173       5.8475      0.00000
    174       5.9933      0.00000
    175       6.0474      0.00000
    176       6.1659      0.00000
    177       6.3445      0.00000
    178       6.3962      0.00000
    179       6.4639      0.00000
    180       6.6029      0.00000
    181       7.0560      0.00000
    182       7.1064      0.00000
    183       7.2683      0.00000
    184       7.3403      0.00000
    185       7.6647      0.00000
    186       7.7640      0.00000
    187       7.8535      0.00000
    188       7.9508      0.00000
    189       8.0365      0.00000
    190       8.0705      0.00000
    191       8.1398      0.00000
    192       8.2212      0.00000
    193       8.3407      0.00000
    194       8.3694      0.00000
    195       8.4292      0.00000
    196       8.4791      0.00000
    197       8.6134      0.00000
    198       8.6650      0.00000
    199       8.8283      0.00000
    200       8.9440      0.00000
    201       9.0513      0.00000
    202       9.1143      0.00000
    203       9.1680      0.00000
    204       9.2742      0.00000
    205       9.3049      0.00000
    206       9.4110      0.00000
    207       9.5094      0.00000
    208       9.5722      0.00000
    209       9.6601      0.00000
    210       9.7460      0.00000
    211       9.8150      0.00000
    212       9.8990      0.00000
    213       9.9852      0.00000
    214      10.0335      0.00000
    215      10.1080      0.00000
    216      10.1522      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0418      2.00000
      2     -22.0041      2.00000
      3     -21.9817      2.00000
      4     -21.9597      2.00000
      5     -21.8548      2.00000
      6     -21.8514      2.00000
      7     -21.8334      2.00000
      8     -21.8237      2.00000
      9     -21.8024      2.00000
     10     -21.7940      2.00000
     11     -21.7781      2.00000
     12     -21.7590      2.00000
     13     -20.0385      2.00000
     14     -20.0343      2.00000
     15     -20.0334      2.00000
     16     -20.0314      2.00000
     17     -19.8030      2.00000
     18     -19.7596      2.00000
     19     -19.7122      2.00000
     20     -19.6903      2.00000
     21     -19.5772      2.00000
     22     -19.5591      2.00000
     23     -19.5483      2.00000
     24     -19.5381      2.00000
     25     -19.5119      2.00000
     26     -19.4877      2.00000
     27     -19.4719      2.00000
     28     -19.4675      2.00000
     29     -14.4678      2.00000
     30     -14.4660      2.00000
     31     -14.4638      2.00000
     32     -14.4622      2.00000
     33      -9.9222      2.00000
     34      -9.8921      2.00000
     35      -9.8385      2.00000
     36      -9.8104      2.00000
     37      -9.7192      2.00000
     38      -9.6582      2.00000
     39      -9.6425      2.00000
     40      -9.6187      2.00000
     41      -9.2391      2.00000
     42      -9.1813      2.00000
     43      -9.0580      2.00000
     44      -9.0250      2.00000
     45      -8.6149      2.00000
     46      -8.6044      2.00000
     47      -8.5895      2.00000
     48      -8.5796      2.00000
     49      -8.4768      2.00000
     50      -8.4169      2.00000
     51      -8.2997      2.00000
     52      -8.2592      2.00000
     53      -8.2433      2.00000
     54      -8.1905      2.00000
     55      -8.1103      2.00000
     56      -7.9640      2.00000
     57      -7.5913      2.00000
     58      -7.5271      2.00000
     59      -7.4498      2.00000
     60      -7.4184      2.00000
     61      -7.4173      2.00000
     62      -7.3893      2.00000
     63      -7.3858      2.00000
     64      -7.3530      2.00000
     65      -7.1425      2.00000
     66      -7.1299      2.00000
     67      -7.0800      2.00000
     68      -7.0569      2.00000
     69      -6.7836      2.00000
     70      -6.7308      2.00000
     71      -6.6827      2.00000
     72      -6.6361      2.00000
     73      -6.5890      2.00000
     74      -6.5630      2.00000
     75      -6.4217      2.00000
     76      -6.3950      2.00000
     77      -6.3040      2.00000
     78      -6.2463      2.00000
     79      -6.2117      2.00000
     80      -6.1384      2.00000
     81      -5.9819      2.00000
     82      -5.8480      2.00000
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     85      -5.6890      2.00000
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     90      -5.4896      2.00000
     91      -5.4273      2.00000
     92      -5.4165      2.00000
     93      -5.1923      2.00000
     94      -5.1609      2.00000
     95      -5.1464      2.00000
     96      -5.0733      2.00000
     97      -4.8627      2.00000
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    114      -4.0431      2.00000
    115      -4.0231      2.00000
    116      -3.9767      2.00000
    117      -3.6307      2.00000
    118      -3.2883      2.00000
    119      -3.2721      2.00000
    120      -3.1064      2.00000
    121      -2.6444      2.00000
    122      -2.6422      2.00000
    123      -2.5922      2.00000
    124      -2.5404      2.00000
    125      -2.4781      2.00000
    126      -2.4318      2.00000
    127      -2.3988      2.00000
    128      -2.3960      2.00000
    129      -2.3095      2.00000
    130      -2.2698      2.00000
    131      -2.2406      2.00000
    132      -2.2013      2.00000
    133      -2.1937      2.00000
    134      -2.1647      2.00000
    135      -2.1430      2.00000
    136      -2.1199      2.00000
    137      -2.0765      2.00000
    138      -2.0137      2.00000
    139      -1.9764      2.00000
    140      -1.8608      2.00000
    141      -1.8556      2.00000
    142      -1.7260      2.00000
    143      -1.6660      2.00000
    144      -1.6595      2.00000
    145      -1.3638      2.00000
    146      -1.2933      2.00000
    147      -1.2848      2.00000
    148      -1.2701      2.00000
    149      -1.1874      2.00000
    150      -1.1802      2.00000
    151      -1.0920      2.00000
    152      -1.0390      2.00001
    153      -0.9921      2.00011
    154      -0.9052      2.00720
    155      -0.8500      2.03936
    156      -0.8212      2.06454
    157       3.6003      0.00000
    158       3.6698      0.00000
    159       3.7478      0.00000
    160       3.8150      0.00000
    161       3.8466      0.00000
    162       3.8682      0.00000
    163       3.9501      0.00000
    164       3.9865      0.00000
    165       4.0855      0.00000
    166       4.1492      0.00000
    167       4.2142      0.00000
    168       4.3297      0.00000
    169       4.8240      0.00000
    170       5.2872      0.00000
    171       5.2964      0.00000
    172       5.6501      0.00000
    173       6.0298      0.00000
    174       6.0931      0.00000
    175       6.2615      0.00000
    176       6.3013      0.00000
    177       6.5863      0.00000
    178       6.6062      0.00000
    179       6.7468      0.00000
    180       6.8541      0.00000
    181       6.9321      0.00000
    182       7.0519      0.00000
    183       7.1387      0.00000
    184       7.2948      0.00000
    185       7.4439      0.00000
    186       7.5844      0.00000
    187       7.6261      0.00000
    188       7.8733      0.00000
    189       7.9643      0.00000
    190       7.9955      0.00000
    191       8.1637      0.00000
    192       8.1983      0.00000
    193       8.3451      0.00000
    194       8.4212      0.00000
    195       8.4657      0.00000
    196       8.5265      0.00000
    197       8.6290      0.00000
    198       8.7015      0.00000
    199       8.7934      0.00000
    200       8.9019      0.00000
    201       9.0017      0.00000
    202       9.1239      0.00000
    203       9.1624      0.00000
    204       9.2238      0.00000
    205       9.2464      0.00000
    206       9.2980      0.00000
    207       9.3221      0.00000
    208       9.5386      0.00000
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    210       9.7184      0.00000
    211       9.9641      0.00000
    212      10.0211      0.00000
    213      10.0676      0.00000
    214      10.0996      0.00000
    215      10.1428      0.00000
    216      10.1583      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0156      2.00000
      2     -21.9934      2.00000
      3     -21.9650      2.00000
      4     -21.9521      2.00000
      5     -21.8768      2.00000
      6     -21.8717      2.00000
      7     -21.8419      2.00000
      8     -21.8305      2.00000
      9     -21.8063      2.00000
     10     -21.7966      2.00000
     11     -21.7798      2.00000
     12     -21.7637      2.00000
     13     -20.0352      2.00000
     14     -20.0333      2.00000
     15     -20.0321      2.00000
     16     -20.0313      2.00000
     17     -19.7774      2.00000
     18     -19.7489      2.00000
     19     -19.6989      2.00000
     20     -19.6823      2.00000
     21     -19.6021      2.00000
     22     -19.5988      2.00000
     23     -19.5465      2.00000
     24     -19.5404      2.00000
     25     -19.5034      2.00000
     26     -19.4990      2.00000
     27     -19.4674      2.00000
     28     -19.4599      2.00000
     29     -14.4666      2.00000
     30     -14.4650      2.00000
     31     -14.4643      2.00000
     32     -14.4631      2.00000
     33      -9.8356      2.00000
     34      -9.8082      2.00000
     35      -9.7560      2.00000
     36      -9.7152      2.00000
     37      -9.6381      2.00000
     38      -9.6267      2.00000
     39      -9.5878      2.00000
     40      -9.5585      2.00000
     41      -9.3843      2.00000
     42      -9.2982      2.00000
     43      -9.2674      2.00000
     44      -9.2204      2.00000
     45      -8.7174      2.00000
     46      -8.7105      2.00000
     47      -8.5842      2.00000
     48      -8.5798      2.00000
     49      -8.4104      2.00000
     50      -8.3596      2.00000
     51      -8.3018      2.00000
     52      -8.2769      2.00000
     53      -8.2107      2.00000
     54      -8.1341      2.00000
     55      -8.1129      2.00000
     56      -7.9863      2.00000
     57      -7.5380      2.00000
     58      -7.5182      2.00000
     59      -7.4918      2.00000
     60      -7.4694      2.00000
     61      -7.3973      2.00000
     62      -7.3749      2.00000
     63      -7.3627      2.00000
     64      -7.3434      2.00000
     65      -7.0972      2.00000
     66      -7.0904      2.00000
     67      -7.0758      2.00000
     68      -7.0471      2.00000
     69      -6.7524      2.00000
     70      -6.6885      2.00000
     71      -6.6764      2.00000
     72      -6.6450      2.00000
     73      -6.5749      2.00000
     74      -6.5538      2.00000
     75      -6.4763      2.00000
     76      -6.4293      2.00000
     77      -6.3207      2.00000
     78      -6.3093      2.00000
     79      -6.2444      2.00000
     80      -6.2005      2.00000
     81      -5.9865      2.00000
     82      -5.9253      2.00000
     83      -5.8099      2.00000
     84      -5.7776      2.00000
     85      -5.6404      2.00000
     86      -5.6066      2.00000
     87      -5.5726      2.00000
     88      -5.5389      2.00000
     89      -5.5029      2.00000
     90      -5.4825      2.00000
     91      -5.4156      2.00000
     92      -5.3637      2.00000
     93      -5.2223      2.00000
     94      -5.1640      2.00000
     95      -5.1158      2.00000
     96      -5.1046      2.00000
     97      -4.8872      2.00000
     98      -4.8296      2.00000
     99      -4.7731      2.00000
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    110      -4.2458      2.00000
    111      -4.2394      2.00000
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    114      -4.0386      2.00000
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    116      -3.8796      2.00000
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    150      -1.1684      2.00000
    151      -1.1341      2.00000
    152      -1.1054      2.00000
    153      -0.9540      2.00084
    154      -0.8920      2.01166
    155      -0.8298      2.05773
    156      -0.7739      2.02725
    157       3.5949      0.00000
    158       3.6384      0.00000
    159       3.7004      0.00000
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    165       4.1291      0.00000
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    169       5.0689      0.00000
    170       5.4360      0.00000
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    175       6.0455      0.00000
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    179       6.4621      0.00000
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    183       7.2683      0.00000
    184       7.3395      0.00000
    185       7.6657      0.00000
    186       7.7625      0.00000
    187       7.8537      0.00000
    188       7.9516      0.00000
    189       8.0371      0.00000
    190       8.0690      0.00000
    191       8.1410      0.00000
    192       8.2213      0.00000
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    194       8.3697      0.00000
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    196       8.4786      0.00000
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    200       8.9445      0.00000
    201       9.0513      0.00000
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    203       9.1676      0.00000
    204       9.2761      0.00000
    205       9.3038      0.00000
    206       9.4123      0.00000
    207       9.5092      0.00000
    208       9.5710      0.00000
    209       9.6630      0.00000
    210       9.7456      0.00000
    211       9.8127      0.00000
    212       9.9010      0.00000
    213       9.9830      0.00000
    214      10.0311      0.00000
    215      10.1076      0.00000
    216      10.1502      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0378      2.00000
      2     -22.0108      2.00000
      3     -21.9332      2.00000
      4     -21.9299      2.00000
      5     -21.8996      2.00000
      6     -21.8899      2.00000
      7     -21.8255      2.00000
      8     -21.8157      2.00000
      9     -21.8046      2.00000
     10     -21.7947      2.00000
     11     -21.7837      2.00000
     12     -21.7627      2.00000
     13     -20.0364      2.00000
     14     -20.0329      2.00000
     15     -20.0320      2.00000
     16     -20.0312      2.00000
     17     -19.8124      2.00000
     18     -19.7775      2.00000
     19     -19.6547      2.00000
     20     -19.6457      2.00000
     21     -19.6368      2.00000
     22     -19.6306      2.00000
     23     -19.5334      2.00000
     24     -19.5240      2.00000
     25     -19.4979      2.00000
     26     -19.4769      2.00000
     27     -19.4713      2.00000
     28     -19.4672      2.00000
     29     -14.4676      2.00000
     30     -14.4661      2.00000
     31     -14.4635      2.00000
     32     -14.4623      2.00000
     33      -9.8467      2.00000
     34      -9.7950      2.00000
     35      -9.7736      2.00000
     36      -9.7076      2.00000
     37      -9.6743      2.00000
     38      -9.6393      2.00000
     39      -9.5739      2.00000
     40      -9.5268      2.00000
     41      -9.4225      2.00000
     42      -9.2922      2.00000
     43      -9.2442      2.00000
     44      -9.2047      2.00000
     45      -8.7096      2.00000
     46      -8.6985      2.00000
     47      -8.5803      2.00000
     48      -8.5755      2.00000
     49      -8.4443      2.00000
     50      -8.4285      2.00000
     51      -8.2642      2.00000
     52      -8.2577      2.00000
     53      -8.2114      2.00000
     54      -8.1839      2.00000
     55      -8.0526      2.00000
     56      -7.9376      2.00000
     57      -7.5534      2.00000
     58      -7.5174      2.00000
     59      -7.4881      2.00000
     60      -7.4614      2.00000
     61      -7.4216      2.00000
     62      -7.3780      2.00000
     63      -7.3582      2.00000
     64      -7.3410      2.00000
     65      -7.1015      2.00000
     66      -7.0993      2.00000
     67      -7.0726      2.00000
     68      -7.0373      2.00000
     69      -6.7312      2.00000
     70      -6.6751      2.00000
     71      -6.6706      2.00000
     72      -6.6220      2.00000
     73      -6.5953      2.00000
     74      -6.5833      2.00000
     75      -6.4883      2.00000
     76      -6.4867      2.00000
     77      -6.3042      2.00000
     78      -6.3000      2.00000
     79      -6.2240      2.00000
     80      -6.2175      2.00000
     81      -6.0006      2.00000
     82      -5.9183      2.00000
     83      -5.7775      2.00000
     84      -5.7500      2.00000
     85      -5.6520      2.00000
     86      -5.5916      2.00000
     87      -5.5791      2.00000
     88      -5.5462      2.00000
     89      -5.5098      2.00000
     90      -5.4587      2.00000
     91      -5.4093      2.00000
     92      -5.3712      2.00000
     93      -5.2107      2.00000
     94      -5.1964      2.00000
     95      -5.0994      2.00000
     96      -5.0954      2.00000
     97      -4.8508      2.00000
     98      -4.8303      2.00000
     99      -4.7699      2.00000
    100      -4.7231      2.00000
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    102      -4.6619      2.00000
    103      -4.6104      2.00000
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    105      -4.5464      2.00000
    106      -4.5114      2.00000
    107      -4.4827      2.00000
    108      -4.4474      2.00000
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    110      -4.2398      2.00000
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    128      -2.3022      2.00000
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    132      -2.1931      2.00000
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    134      -2.1642      2.00000
    135      -2.1168      2.00000
    136      -2.1053      2.00000
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    138      -2.0169      2.00000
    139      -1.9474      2.00000
    140      -1.9216      2.00000
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    142      -1.8175      2.00000
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    144      -1.7224      2.00000
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    150      -1.1454      2.00000
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    152      -1.0274      2.00001
    153      -1.0064      2.00005
    154      -0.8848      2.01486
    155      -0.8633      2.02828
    156      -0.8222      2.06377
    157       3.5476      0.00000
    158       3.5726      0.00000
    159       3.7170      0.00000
    160       3.7610      0.00000
    161       3.8009      0.00000
    162       3.8538      0.00000
    163       3.9182      0.00000
    164       3.9553      0.00000
    165       4.1931      0.00000
    166       4.2067      0.00000
    167       4.2884      0.00000
    168       4.3635      0.00000
    169       4.9116      0.00000
    170       5.3509      0.00000
    171       5.5841      0.00000
    172       5.7691      0.00000
    173       6.0290      0.00000
    174       6.1451      0.00000
    175       6.1591      0.00000
    176       6.3172      0.00000
    177       6.3383      0.00000
    178       6.4097      0.00000
    179       6.5726      0.00000
    180       6.7103      0.00000
    181       6.9486      0.00000
    182       6.9760      0.00000
    183       7.1227      0.00000
    184       7.1969      0.00000
    185       7.6616      0.00000
    186       7.6811      0.00000
    187       7.8115      0.00000
    188       7.9206      0.00000
    189       7.9333      0.00000
    190       8.0561      0.00000
    191       8.0918      0.00000
    192       8.1274      0.00000
    193       8.2225      0.00000
    194       8.2394      0.00000
    195       8.3941      0.00000
    196       8.5072      0.00000
    197       8.5406      0.00000
    198       8.6673      0.00000
    199       8.8121      0.00000
    200       8.8991      0.00000
    201       8.9031      0.00000
    202       9.0830      0.00000
    203       9.1813      0.00000
    204       9.2055      0.00000
    205       9.2541      0.00000
    206       9.4723      0.00000
    207       9.5543      0.00000
    208       9.6823      0.00000
    209       9.7499      0.00000
    210       9.8033      0.00000
    211       9.8836      0.00000
    212       9.9213      0.00000
    213       9.9908      0.00000
    214      10.0895      0.00000
    215      10.1227      0.00000
    216      10.2170      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0159      2.00000
      2     -21.9927      2.00000
      3     -21.9655      2.00000
      4     -21.9519      2.00000
      5     -21.8770      2.00000
      6     -21.8727      2.00000
      7     -21.8378      2.00000
      8     -21.8322      2.00000
      9     -21.8090      2.00000
     10     -21.7957      2.00000
     11     -21.7789      2.00000
     12     -21.7640      2.00000
     13     -20.0352      2.00000
     14     -20.0333      2.00000
     15     -20.0320      2.00000
     16     -20.0313      2.00000
     17     -19.7775      2.00000
     18     -19.7485      2.00000
     19     -19.6994      2.00000
     20     -19.6820      2.00000
     21     -19.6016      2.00000
     22     -19.5995      2.00000
     23     -19.5451      2.00000
     24     -19.5411      2.00000
     25     -19.5051      2.00000
     26     -19.4978      2.00000
     27     -19.4674      2.00000
     28     -19.4598      2.00000
     29     -14.4666      2.00000
     30     -14.4651      2.00000
     31     -14.4642      2.00000
     32     -14.4631      2.00000
     33      -9.8375      2.00000
     34      -9.8055      2.00000
     35      -9.7556      2.00000
     36      -9.7162      2.00000
     37      -9.6375      2.00000
     38      -9.6290      2.00000
     39      -9.5857      2.00000
     40      -9.5591      2.00000
     41      -9.3846      2.00000
     42      -9.2982      2.00000
     43      -9.2656      2.00000
     44      -9.2217      2.00000
     45      -8.7173      2.00000
     46      -8.7107      2.00000
     47      -8.5849      2.00000
     48      -8.5789      2.00000
     49      -8.4106      2.00000
     50      -8.3590      2.00000
     51      -8.3024      2.00000
     52      -8.2768      2.00000
     53      -8.2103      2.00000
     54      -8.1346      2.00000
     55      -8.1124      2.00000
     56      -7.9865      2.00000
     57      -7.5381      2.00000
     58      -7.5185      2.00000
     59      -7.4920      2.00000
     60      -7.4683      2.00000
     61      -7.3979      2.00000
     62      -7.3751      2.00000
     63      -7.3622      2.00000
     64      -7.3438      2.00000
     65      -7.0973      2.00000
     66      -7.0908      2.00000
     67      -7.0753      2.00000
     68      -7.0471      2.00000
     69      -6.7524      2.00000
     70      -6.6879      2.00000
     71      -6.6778      2.00000
     72      -6.6436      2.00000
     73      -6.5739      2.00000
     74      -6.5554      2.00000
     75      -6.4764      2.00000
     76      -6.4294      2.00000
     77      -6.3226      2.00000
     78      -6.3076      2.00000
     79      -6.2441      2.00000
     80      -6.2001      2.00000
     81      -5.9870      2.00000
     82      -5.9246      2.00000
     83      -5.8103      2.00000
     84      -5.7776      2.00000
     85      -5.6396      2.00000
     86      -5.6082      2.00000
     87      -5.5728      2.00000
     88      -5.5380      2.00000
     89      -5.5023      2.00000
     90      -5.4840      2.00000
     91      -5.4159      2.00000
     92      -5.3619      2.00000
     93      -5.2233      2.00000
     94      -5.1634      2.00000
     95      -5.1179      2.00000
     96      -5.1029      2.00000
     97      -4.8866      2.00000
     98      -4.8282      2.00000
     99      -4.7770      2.00000
    100      -4.7382      2.00000
    101      -4.6939      2.00000
    102      -4.6690      2.00000
    103      -4.6236      2.00000
    104      -4.6115      2.00000
    105      -4.5831      2.00000
    106      -4.5124      2.00000
    107      -4.4610      2.00000
    108      -4.4247      2.00000
    109      -4.2649      2.00000
    110      -4.2479      2.00000
    111      -4.2399      2.00000
    112      -4.2145      2.00000
    113      -4.1140      2.00000
    114      -4.0402      2.00000
    115      -4.0088      2.00000
    116      -3.8799      2.00000
    117      -3.3345      2.00000
    118      -3.1309      2.00000
    119      -2.9355      2.00000
    120      -2.8812      2.00000
    121      -2.8042      2.00000
    122      -2.7640      2.00000
    123      -2.6226      2.00000
    124      -2.5351      2.00000
    125      -2.4788      2.00000
    126      -2.4229      2.00000
    127      -2.3659      2.00000
    128      -2.3334      2.00000
    129      -2.2976      2.00000
    130      -2.2724      2.00000
    131      -2.2429      2.00000
    132      -2.2114      2.00000
    133      -2.1737      2.00000
    134      -2.1127      2.00000
    135      -2.0786      2.00000
    136      -2.0486      2.00000
    137      -2.0140      2.00000
    138      -1.9904      2.00000
    139      -1.9621      2.00000
    140      -1.9293      2.00000
    141      -1.8617      2.00000
    142      -1.8006      2.00000
    143      -1.7549      2.00000
    144      -1.7394      2.00000
    145      -1.4826      2.00000
    146      -1.4485      2.00000
    147      -1.3474      2.00000
    148      -1.2879      2.00000
    149      -1.2325      2.00000
    150      -1.1686      2.00000
    151      -1.1333      2.00000
    152      -1.1045      2.00000
    153      -0.9561      2.00076
    154      -0.8907      2.01216
    155      -0.8299      2.05764
    156      -0.7739      2.02749
    157       3.5950      0.00000
    158       3.6377      0.00000
    159       3.7009      0.00000
    160       3.7609      0.00000
    161       3.8253      0.00000
    162       3.8738      0.00000
    163       3.8994      0.00000
    164       3.9423      0.00000
    165       4.1273      0.00000
    166       4.2120      0.00000
    167       4.2622      0.00000
    168       4.3254      0.00000
    169       5.0689      0.00000
    170       5.4358      0.00000
    171       5.5046      0.00000
    172       5.7124      0.00000
    173       5.8466      0.00000
    174       5.9908      0.00000
    175       6.0493      0.00000
    176       6.1657      0.00000
    177       6.3471      0.00000
    178       6.3974      0.00000
    179       6.4604      0.00000
    180       6.6047      0.00000
    181       7.0561      0.00000
    182       7.1058      0.00000
    183       7.2679      0.00000
    184       7.3402      0.00000
    185       7.6640      0.00000
    186       7.7644      0.00000
    187       7.8531      0.00000
    188       7.9516      0.00000
    189       8.0372      0.00000
    190       8.0696      0.00000
    191       8.1406      0.00000
    192       8.2218      0.00000
    193       8.3413      0.00000
    194       8.3687      0.00000
    195       8.4285      0.00000
    196       8.4789      0.00000
    197       8.6140      0.00000
    198       8.6658      0.00000
    199       8.8276      0.00000
    200       8.9426      0.00000
    201       9.0508      0.00000
    202       9.1136      0.00000
    203       9.1688      0.00000
    204       9.2752      0.00000
    205       9.3041      0.00000
    206       9.4117      0.00000
    207       9.5112      0.00000
    208       9.5728      0.00000
    209       9.6611      0.00000
    210       9.7432      0.00000
    211       9.8133      0.00000
    212       9.8995      0.00000
    213       9.9847      0.00000
    214      10.0331      0.00000
    215      10.1084      0.00000
    216      10.1500      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0161      2.00000
      2     -21.9927      2.00000
      3     -21.9653      2.00000
      4     -21.9517      2.00000
      5     -21.8781      2.00000
      6     -21.8719      2.00000
      7     -21.8391      2.00000
      8     -21.8300      2.00000
      9     -21.8090      2.00000
     10     -21.7955      2.00000
     11     -21.7819      2.00000
     12     -21.7619      2.00000
     13     -20.0353      2.00000
     14     -20.0334      2.00000
     15     -20.0319      2.00000
     16     -20.0313      2.00000
     17     -19.7775      2.00000
     18     -19.7486      2.00000
     19     -19.6994      2.00000
     20     -19.6820      2.00000
     21     -19.6016      2.00000
     22     -19.5994      2.00000
     23     -19.5456      2.00000
     24     -19.5413      2.00000
     25     -19.5047      2.00000
     26     -19.4979      2.00000
     27     -19.4661      2.00000
     28     -19.4611      2.00000
     29     -14.4666      2.00000
     30     -14.4650      2.00000
     31     -14.4643      2.00000
     32     -14.4630      2.00000
     33      -9.8373      2.00000
     34      -9.8057      2.00000
     35      -9.7551      2.00000
     36      -9.7171      2.00000
     37      -9.6386      2.00000
     38      -9.6273      2.00000
     39      -9.5855      2.00000
     40      -9.5594      2.00000
     41      -9.3851      2.00000
     42      -9.2984      2.00000
     43      -9.2661      2.00000
     44      -9.2208      2.00000
     45      -8.7222      2.00000
     46      -8.7061      2.00000
     47      -8.5874      2.00000
     48      -8.5759      2.00000
     49      -8.4105      2.00000
     50      -8.3601      2.00000
     51      -8.3016      2.00000
     52      -8.2770      2.00000
     53      -8.2101      2.00000
     54      -8.1347      2.00000
     55      -8.1127      2.00000
     56      -7.9864      2.00000
     57      -7.5380      2.00000
     58      -7.5186      2.00000
     59      -7.4916      2.00000
     60      -7.4696      2.00000
     61      -7.3977      2.00000
     62      -7.3741      2.00000
     63      -7.3625      2.00000
     64      -7.3434      2.00000
     65      -7.0971      2.00000
     66      -7.0902      2.00000
     67      -7.0766      2.00000
     68      -7.0469      2.00000
     69      -6.7518      2.00000
     70      -6.6893      2.00000
     71      -6.6763      2.00000
     72      -6.6448      2.00000
     73      -6.5744      2.00000
     74      -6.5544      2.00000
     75      -6.4760      2.00000
     76      -6.4297      2.00000
     77      -6.3206      2.00000
     78      -6.3085      2.00000
     79      -6.2443      2.00000
     80      -6.2011      2.00000
     81      -5.9872      2.00000
     82      -5.9247      2.00000
     83      -5.8104      2.00000
     84      -5.7774      2.00000
     85      -5.6402      2.00000
     86      -5.6074      2.00000
     87      -5.5725      2.00000
     88      -5.5383      2.00000
     89      -5.5025      2.00000
     90      -5.4832      2.00000
     91      -5.4146      2.00000
     92      -5.3639      2.00000
     93      -5.2238      2.00000
     94      -5.1621      2.00000
     95      -5.1185      2.00000
     96      -5.1025      2.00000
     97      -4.8880      2.00000
     98      -4.8286      2.00000
     99      -4.7751      2.00000
    100      -4.7380      2.00000
    101      -4.6963      2.00000
    102      -4.6673      2.00000
    103      -4.6240      2.00000
    104      -4.6113      2.00000
    105      -4.5829      2.00000
    106      -4.5132      2.00000
    107      -4.4605      2.00000
    108      -4.4244      2.00000
    109      -4.2662      2.00000
    110      -4.2470      2.00000
    111      -4.2386      2.00000
    112      -4.2159      2.00000
    113      -4.1132      2.00000
    114      -4.0394      2.00000
    115      -4.0098      2.00000
    116      -3.8803      2.00000
    117      -3.3348      2.00000
    118      -3.1305      2.00000
    119      -2.9357      2.00000
    120      -2.8805      2.00000
    121      -2.8040      2.00000
    122      -2.7640      2.00000
    123      -2.6218      2.00000
    124      -2.5361      2.00000
    125      -2.4785      2.00000
    126      -2.4233      2.00000
    127      -2.3658      2.00000
    128      -2.3333      2.00000
    129      -2.2973      2.00000
    130      -2.2727      2.00000
    131      -2.2425      2.00000
    132      -2.2120      2.00000
    133      -2.1743      2.00000
    134      -2.1130      2.00000
    135      -2.0777      2.00000
    136      -2.0493      2.00000
    137      -2.0133      2.00000
    138      -1.9928      2.00000
    139      -1.9610      2.00000
    140      -1.9280      2.00000
    141      -1.8616      2.00000
    142      -1.8008      2.00000
    143      -1.7554      2.00000
    144      -1.7391      2.00000
    145      -1.4834      2.00000
    146      -1.4479      2.00000
    147      -1.3470      2.00000
    148      -1.2872      2.00000
    149      -1.2337      2.00000
    150      -1.1674      2.00000
    151      -1.1337      2.00000
    152      -1.1052      2.00000
    153      -0.9550      2.00080
    154      -0.8913      2.01195
    155      -0.8300      2.05758
    156      -0.7740      2.02770
    157       3.5934      0.00000
    158       3.6401      0.00000
    159       3.7004      0.00000
    160       3.7620      0.00000
    161       3.8216      0.00000
    162       3.8752      0.00000
    163       3.9012      0.00000
    164       3.9420      0.00000
    165       4.1260      0.00000
    166       4.2150      0.00000
    167       4.2593      0.00000
    168       4.3261      0.00000
    169       5.0686      0.00000
    170       5.4362      0.00000
    171       5.5047      0.00000
    172       5.7123      0.00000
    173       5.8485      0.00000
    174       5.9900      0.00000
    175       6.0470      0.00000
    176       6.1663      0.00000
    177       6.3470      0.00000
    178       6.3989      0.00000
    179       6.4605      0.00000
    180       6.6039      0.00000
    181       7.0564      0.00000
    182       7.1058      0.00000
    183       7.2675      0.00000
    184       7.3399      0.00000
    185       7.6657      0.00000
    186       7.7630      0.00000
    187       7.8538      0.00000
    188       7.9518      0.00000
    189       8.0363      0.00000
    190       8.0692      0.00000
    191       8.1401      0.00000
    192       8.2213      0.00000
    193       8.3416      0.00000
    194       8.3694      0.00000
    195       8.4287      0.00000
    196       8.4794      0.00000
    197       8.6133      0.00000
    198       8.6663      0.00000
    199       8.8261      0.00000
    200       8.9430      0.00000
    201       9.0521      0.00000
    202       9.1141      0.00000
    203       9.1678      0.00000
    204       9.2770      0.00000
    205       9.3028      0.00000
    206       9.4117      0.00000
    207       9.5100      0.00000
    208       9.5718      0.00000
    209       9.6615      0.00000
    210       9.7458      0.00000
    211       9.8142      0.00000
    212       9.8994      0.00000
    213       9.9869      0.00000
    214      10.0333      0.00000
    215      10.1074      0.00000
    216      10.1499      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.512  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.908
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.562   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.561   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.131
 21        1.570   3.556   0.000   5.125
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.872   1.696   0.000   2.568
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.663
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.663
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.393   9.916  10.688
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.941 131.251  39.664 249.856

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.77: real time    3.77
    STRESS:  cpu time    7.53: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.21358 -2965.10297 -3820.07901     0.89740    -2.21045     0.63508
  Hartree  3197.02370  3661.33639  3274.15605     0.37359    -0.90481     0.21446
  E(xc)   -1437.36673 -1434.96872 -1436.84239     0.00085    -0.00125     0.00073
  Local   -3196.18872 -4500.44396 -3307.70436    -1.18298     2.86337    -0.74355
  n-local  -948.30967  -979.35763  -965.15405    -0.01206     0.02513    -0.02163
  augment   313.69163   319.30049   317.85698    -0.00138     0.00554    -0.00248
  Kinetic  5261.04967  5254.17304  5292.96734    -0.02834     0.08226     0.03914
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.88004     0.13038     0.39430     0.04709    -0.14022     0.12176
  in kB       1.84516     0.27337     0.82673     0.09872    -0.29400     0.25528
  external pressure =        0.98 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.156E-03 0.140E-03 0.118E-02
   -.100E+03 0.910E+02 -.114E+03   0.885E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.121E-02 -.385E-03 -.174E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.738E-03 0.142E-04 0.101E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.110E-03 0.129E-03 -.855E-03
   0.834E+02 -.987E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.746E+01 -.117E+02   -.327E-03 0.428E-03 0.845E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.370E-03 0.340E-03 -.940E-03
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.744E+01 -.117E+02   -.847E-04 -.243E-03 0.125E-02
   -.832E+02 -.987E+02 -.105E+03   0.122E+03 0.913E+02 0.117E+03   -.392E+02 0.747E+01 -.117E+02   0.438E-03 -.115E-02 -.158E-02
   -.758E+02 -.889E+02 0.125E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.459E-03 0.750E-04 0.186E-02
   0.758E+02 0.891E+02 0.126E+03   -.112E+03 -.770E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.177E-03 0.673E-03 -.237E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.381E-03 -.133E-03 0.219E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.309E-03 0.330E-03 -.208E-02
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.239E-03 0.401E-05 0.209E-02
   0.641E+02 0.752E+02 0.128E+03   -.471E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.111E-03 0.555E-03 -.252E-02
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.367E-04 -.464E-03 0.211E-02
   0.643E+02 -.752E+02 0.128E+03   -.473E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.925E-03 -.259E-04 -.202E-02
   -.817E+02 -.160E+03 -.550E+01   0.910E+02 0.183E+03 -.281E+02   -.934E+01 -.228E+02 0.336E+02   0.409E-03 -.905E-03 0.151E-02
   0.820E+02 0.160E+03 -.493E+01   -.913E+02 -.183E+03 -.286E+02   0.931E+01 0.228E+02 0.335E+02   0.177E-03 -.380E-04 -.501E-03
   -.820E+02 0.160E+03 -.483E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.463E-03 -.177E-03 -.515E-03
   0.820E+02 -.160E+03 -.486E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.188E-03 0.653E-04 0.265E-03
   0.882E+01 -.161E+03 0.781E+01   -.184E+02 0.185E+03 0.254E+02   0.966E+01 -.242E+02 -.336E+02   0.203E-03 0.269E-02 0.328E-02
   -.996E+01 0.161E+03 0.405E+01   0.198E+02 -.185E+03 0.298E+02   -.983E+01 0.245E+02 -.338E+02   0.374E-03 -.290E-03 0.281E-02
   0.996E+01 0.161E+03 0.421E+01   -.198E+02 -.185E+03 0.296E+02   0.983E+01 0.245E+02 -.339E+02   -.490E-03 0.102E-03 -.246E-02
   -.995E+01 -.161E+03 0.409E+01   0.198E+02 0.185E+03 0.298E+02   -.983E+01 -.245E+02 -.338E+02   -.386E-03 0.448E-04 0.222E-02
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.494E+01 0.395E+01   0.432E-03 0.127E-03 0.677E-03
   0.586E+02 -.812E+02 0.410E+02   -.630E+02 0.861E+02 -.449E+02   0.439E+01 -.494E+01 0.395E+01   -.411E-03 -.233E-03 -.983E-03
   -.587E+02 -.811E+02 0.410E+02   0.631E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.291E-03 0.412E-03 0.835E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.860E+02 -.450E+02   0.439E+01 0.494E+01 0.395E+01   0.287E-03 -.199E-03 -.785E-03
   0.425E+02 0.388E+02 -.922E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.636E+01   0.262E-03 -.202E-03 0.131E-02
   -.425E+02 -.387E+02 -.921E+02   0.455E+02 0.422E+02 0.984E+02   -.300E+01 -.343E+01 -.637E+01   -.298E-03 0.310E-03 -.150E-02
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.636E+01   -.363E-03 -.483E-04 0.156E-02
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.984E+02   -.301E+01 0.343E+01 -.637E+01   0.106E-03 0.224E-03 -.127E-02
   -.264E+02 0.109E+03 -.594E+01   0.266E+02 -.117E+03 0.607E+01   -.272E+00 0.779E+01 0.138E+00   0.800E-03 -.123E-03 -.234E-02
   0.271E+02 -.110E+03 -.474E+01   -.274E+02 0.118E+03 0.459E+01   0.290E+00 -.777E+01 0.152E+00   0.737E-04 0.656E-04 0.884E-03
   -.271E+02 -.110E+03 -.464E+01   0.274E+02 0.118E+03 0.450E+01   -.289E+00 -.777E+01 0.151E+00   -.344E-03 0.278E-03 -.119E-02
   0.271E+02 0.110E+03 -.470E+01   -.274E+02 -.118E+03 0.455E+01   0.290E+00 0.777E+01 0.151E+00   -.143E-03 0.317E-04 0.107E-02
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   0.115E-03 0.827E-06 0.284E-03
   0.326E+02 -.361E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.316E+01 -.372E+01 0.292E+01   -.788E-04 -.289E-04 -.375E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   -.722E-04 0.726E-04 0.328E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.741E-04 -.103E-03 -.303E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.631E-04 -.689E-04 0.191E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.557E-04 -.223E-04 -.230E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.118E-03 -.712E-05 0.284E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.392E-04 0.103E-03 -.198E-03
   -.708E+01 0.547E+02 -.727E+00   0.738E+01 -.603E+02 0.637E+00   -.313E+00 0.570E+01 0.943E-01   0.153E-03 0.829E-04 -.411E-03
   0.709E+01 -.548E+02 -.764E+00   -.740E+01 0.604E+02 0.665E+00   0.312E+00 -.569E+01 0.949E-01   0.233E-04 0.201E-04 0.305E-03
   -.709E+01 -.548E+02 -.737E+00   0.740E+01 0.604E+02 0.639E+00   -.312E+00 -.569E+01 0.945E-01   -.100E-03 0.804E-04 -.269E-03
   0.709E+01 0.548E+02 -.752E+00   -.740E+01 -.604E+02 0.653E+00   0.312E+00 0.569E+01 0.947E-01   -.289E-04 0.353E-04 0.337E-03
   -.117E+02 -.278E+02 0.234E+02   0.123E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.736E-04 -.105E-03 -.187E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.320E-04 -.250E-04 0.155E-03
   -.117E+02 0.279E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.504E-04 -.176E-03 -.254E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.295E-04 0.729E-04 0.123E-03
   0.360E+01 0.243E+02 0.305E+02   -.287E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.790E-04 0.127E-04 -.890E-04
   -.361E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.352E+02   0.728E+00 -.464E+01 0.479E+01   -.314E-05 -.102E-03 0.185E-03
   0.361E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.856E-04 0.101E-03 -.104E-03
   -.360E+01 0.243E+02 0.304E+02   0.287E+01 -.290E+02 -.352E+02   0.728E+00 0.464E+01 0.479E+01   0.330E-04 0.520E-04 0.141E-03
   -.389E+02 0.798E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.884E-06 -.656E-04 -.331E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.609E-04 -.175E-04 0.452E-03
   -.389E+02 -.793E+00 -.191E+02   0.436E+02 0.178E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.119E-04 0.112E-03 -.413E-03
   0.389E+02 0.800E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.153E-04 0.135E-04 0.384E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.943E-04 -.159E-03 -.509E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.111E-04 -.544E-05 0.396E-03
   0.220E+02 0.366E+02 -.286E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.155E-03 -.154E-03 -.388E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.458E-04 0.377E-04 0.446E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.103E-03 -.335E-05 -.454E-03
   -.157E+02 -.323E+02 -.306E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.338E-04 0.155E-04 0.444E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.434E+00 -.528E+01 -.467E+01   0.167E-03 0.183E-03 -.326E-03
   -.157E+02 0.323E+02 -.306E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.251E-04 -.375E-04 0.490E-03
   -.511E+02 0.336E+00 0.464E+02   0.561E+02 0.125E+00 -.493E+02   -.495E+01 -.466E+00 0.294E+01   -.436E-03 -.270E-03 -.113E-02
   0.511E+02 -.342E+00 0.463E+02   -.560E+02 -.118E+00 -.492E+02   0.495E+01 0.465E+00 0.294E+01   -.182E-03 -.212E-03 0.144E-02
   -.511E+02 -.227E+00 0.464E+02   0.560E+02 -.222E+00 -.493E+02   -.495E+01 0.450E+00 0.293E+01   0.759E-03 0.207E-03 -.145E-02
   0.511E+02 0.333E+00 0.463E+02   -.561E+02 0.126E+00 -.492E+02   0.495E+01 -.465E+00 0.294E+01   0.147E-03 0.243E-03 0.134E-02
   0.140E+03 0.201E+02 0.411E+01   -.168E+03 -.251E+02 -.197E+02   0.275E+02 0.497E+01 0.156E+02   -.940E-03 -.359E-03 -.199E-02
   -.140E+03 -.201E+02 0.399E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.218E-03 -.889E-04 0.176E-02
   0.140E+03 -.200E+02 0.416E+01   -.168E+03 0.250E+02 -.197E+02   0.275E+02 -.497E+01 0.156E+02   0.872E-03 -.740E-05 -.153E-02
   -.140E+03 0.201E+02 0.398E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.237E-04 0.143E-03 0.195E-02
   -.310E+02 0.545E+01 -.144E+01   0.303E+02 -.563E+01 0.125E+01   0.652E+00 0.175E+00 0.167E+00   0.775E-03 -.141E-02 0.237E-02
   0.314E+02 -.445E+01 -.214E+01   -.308E+02 0.463E+01 0.197E+01   -.662E+00 -.184E+00 0.185E+00   0.101E-02 0.889E-03 -.642E-02
   -.310E+02 -.554E+01 -.117E+01   0.304E+02 0.568E+01 0.105E+01   0.641E+00 -.146E+00 0.116E+00   -.999E-03 0.294E-03 0.311E-02
   0.310E+02 0.552E+01 -.105E+01   -.303E+02 -.567E+01 0.939E+00   -.641E+00 0.148E+00 0.114E+00   -.969E-03 0.165E-02 -.374E-02
 -----------------------------------------------------------------------------------------------
   0.203E+00 -.240E+00 -.875E+02   -.231E-12 -.295E-12 0.263E-12   -.202E+00 0.239E+00 0.873E+02   -.186E-02 0.341E-02 -.898E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.005231      0.003262      0.003147
      5.85174      4.41008      7.77832         0.015639      0.001939      0.009032
      7.23227      0.58482      2.05292        -0.009804      0.001136      0.002242
      1.49040      7.06570      7.77832         0.006494      0.003901      0.002395
      1.17849      1.78907      2.03720        -0.000190      0.007292      0.001634
      7.54419      5.86146      7.76259         0.006889     -0.005543      0.003611
      5.53982      2.03619      2.03720        -0.004570     -0.003463      0.004820
      3.18285      5.61433      7.76259        -0.004759      0.010740      0.007298
      3.88750      5.58035      0.47905         0.001112     -0.000756      0.000685
      4.83517      2.07017      6.20445         0.004358     -0.007321     -0.000623
      8.24884      5.89543      0.47905        -0.003877     -0.001948      0.000865
      0.47384      1.75509      6.20445        -0.000633     -0.000377     -0.002598
      2.19921      7.04183      0.44383         0.004209     -0.002440     -0.000026
      6.52346      0.60869      6.16923        -0.001099     -0.001006     -0.002281
      6.56055      4.43396      0.44383         0.000351     -0.000289      0.002102
      2.16213      3.21657      6.16923        -0.008436     -0.004976      0.000007
      4.95944      4.93485      3.06032        -0.020381     -0.006795      0.076646
      3.76324      2.71567      8.78572        -0.001771      0.004985     -0.004358
      0.59810      6.54093      3.06032         0.002139      0.004012     -0.006815
      8.12457      1.10959      8.78572        -0.001807     -0.004636     -0.005326
      4.40000      4.87738      5.22846         0.089352     -0.125323     -0.359821
      4.32268      2.77314     10.94636         0.000704      0.005901      0.004653
      0.03866      6.59841      5.22096         0.000063      0.006415      0.001854
      8.68401      1.05212     10.94636         0.000259     -0.006125      0.002244
      2.37244      2.12406      1.73943         0.011952     -0.017913     -0.013571
      6.35023      5.52646      7.46483        -0.020748      0.013934     -0.013737
      6.73378      1.70120      1.73943         0.017062      0.013538     -0.013134
      1.98889      5.94933      7.46483        -0.009754     -0.020213     -0.013631
      2.81168      6.04831      0.95156        -0.007867     -0.004067      0.012034
      5.91099      1.60222      6.67695         0.002486      0.008768      0.013084
      7.17302      5.42748      0.95156        -0.001777      0.007416      0.010421
      1.54966      2.22304      6.67695         0.007725     -0.004858      0.013042
      4.70718      4.30298      4.13649        -0.060640      0.144533      0.260625
      4.01549      3.34754      9.86189         0.000080     -0.014551      0.002099
      0.34584      7.17281      4.13649        -0.001018     -0.014652      0.006640
      8.37683      0.47772      9.86189         0.000629      0.014470      0.004286
      2.98832      1.39735      1.17067        -0.000927      0.002212      0.000937
      5.73435      6.25318      6.89606         0.001111     -0.003332      0.001615
      7.34966      2.42791      1.17067        -0.000984     -0.002270      0.000976
      1.37301      5.22261      6.89606         0.001005      0.002214      0.001055
      2.37727      5.57205      1.85315        -0.000230      0.001172     -0.000450
      6.34540      2.07847      7.57855        -0.000486     -0.001131     -0.000501
      6.73861      5.90374      1.85315         0.001107     -0.000044     -0.000539
      1.98406      1.74679      7.57855        -0.000393      0.000983     -0.000529
      4.76269      3.19589      4.11436        -0.006124      0.008371      0.005485
      3.95998      4.45464      9.83976         0.000215     -0.001051     -0.001429
      0.40136      0.62937      4.11436        -0.000125     -0.000927     -0.001210
      8.32132      7.02115      9.83976         0.000181      0.000940     -0.001413
      0.71609      4.85159      3.46300        -0.000705      0.002409      0.001548
      8.00658      2.79893      9.18840         0.000682     -0.002355      0.001263
      5.07743      6.62420      3.46300         0.000089      0.006426      0.003774
      3.64524      1.02633      9.18840         0.000786      0.002558      0.001231
      0.74117      3.15247      3.13074        -0.002768      0.007422      0.007835
      7.98150      4.49805      8.85614         0.002516     -0.007235      0.007267
      5.10251      0.67279      3.13074        -0.002442     -0.007874      0.007176
      3.62016      6.97773      8.85614         0.002658      0.006673      0.006941
      1.38574      3.72703      4.60455        -0.002182      0.002619     -0.005960
      7.33694      3.92350     10.32994         0.003105     -0.002954     -0.007932
      5.74708      0.09823      4.60455        -0.001800     -0.003009     -0.005607
      2.97560      7.55229     10.32994         0.002947      0.002767     -0.007405
      7.95018      4.68042      4.99747         0.003449     -0.003829     -0.001212
      0.77249      2.97011     10.72287        -0.003585      0.003844     -0.001629
      3.58884      6.79537      4.99747         0.004350      0.001369      0.001506
      5.13383      0.85515     10.72287        -0.003532     -0.003900     -0.001702
      8.13240      3.03149      5.17369        -0.000753      0.006477     -0.003653
      0.59027      4.61903     10.89909         0.000742     -0.007067     -0.004099
      3.77106      0.79377      5.17369        -0.000329     -0.006833     -0.003379
      4.95161      6.85675     10.89909         0.000759      0.007049     -0.004254
      0.63090      3.88174      3.88237         0.009006     -0.005320     -0.001994
      8.09177      3.76879      9.60776        -0.009433      0.005310     -0.000887
      4.99224      7.59405      3.88237         0.008840      0.000913     -0.002704
      3.73043      0.05648      9.60776        -0.009442     -0.005188     -0.000829
      8.04581      3.79255      4.47702        -0.010764     -0.003853      0.002675
      0.67686      3.85797     10.20242         0.010608      0.004066      0.003986
      3.68447      0.03271      4.47702        -0.011385      0.004443      0.001641
      5.03820      7.61781     10.20242         0.010586     -0.004115      0.003597
      4.72373      3.82033      1.26521        -0.001925     -0.006163     -0.013976
      3.99894      3.83020      6.99060        -0.001601     -0.006090      0.006367
      0.36239      0.00493      1.26521         0.000809     -0.000393     -0.001936
      8.36028      7.64559      6.99060        -0.000775     -0.000294     -0.001189
 -----------------------------------------------------------------------------------
    total drift:                               -0.001041      0.002669     -0.155963


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62055862 eV

  energy  without entropy=     -482.63776553  energy(sigma->0) =     -482.62629426

 d Force =-0.7645851E-03[-0.364E-02, 0.211E-02]  d Energy =-0.8038822E-03 0.393E-04
 d Force = 0.1598327E+01[ 0.158E+01, 0.162E+01]  d Ewald  = 0.1598265E+01 0.614E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.03


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  24/ 66
  Displacement:        1/  2
  Total:              47/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.91: real time    0.91
     LOOP+:  cpu time   46.47: real time   66.97


----------------------------------------- Iteration   49(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.77: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.86: real time    4.87

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.3008999E-03  (-0.9039678E-01)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5898549 magnetization 

 Broyden mixing:
  rms(total) = 0.25875E-01    rms(broyden)= 0.25776E-01
  rms(prec ) = 0.28991E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.86701545
  -Hartree energ DENC   =    -10132.11126343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33701248
  PAW double counting   =     28135.68680487   -28896.83458819
  entropy T*S    EENTRO =         0.01705420
  eigenvalues    EBANDS =     -2545.23806255
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62085959 eV

  energy without entropy =     -482.63791379  energy(sigma->0) =     -482.62654433


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.58: real time    5.58
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.66: real time    5.68

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.8914566E-04  (-0.9209705E-03)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5897902 magnetization 

 Broyden mixing:
  rms(total) = 0.13044E-01    rms(broyden)= 0.13033E-01
  rms(prec ) = 0.14863E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6533
  1.6533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.86701545
  -Hartree energ DENC   =    -10132.43339876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35841410
  PAW double counting   =     28141.56976424   -28902.69858589
  entropy T*S    EENTRO =         0.01721455
  eigenvalues    EBANDS =     -2544.95636172
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62077045 eV

  energy without entropy =     -482.63798500  energy(sigma->0) =     -482.62650863


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.49: real time    5.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.57: real time    5.58

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) : 0.2494213E-03  (-0.1456068E-03)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5891429 magnetization 

 Broyden mixing:
  rms(total) = 0.40527E-02    rms(broyden)= 0.40443E-02
  rms(prec ) = 0.46397E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4189
  0.9633  1.8745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.86701545
  -Hartree energ DENC   =    -10132.60911776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.37023677
  PAW double counting   =     28146.01483730   -28907.14607981
  entropy T*S    EENTRO =         0.01728655
  eigenvalues    EBANDS =     -2544.78986711
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62052103 eV

  energy without entropy =     -482.63780758  energy(sigma->0) =     -482.62628321


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.51: real time    5.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.58: real time    5.59

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.5980562E-05  (-0.2719562E-04)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5891939 magnetization 

 Broyden mixing:
  rms(total) = 0.26886E-02    rms(broyden)= 0.26879E-02
  rms(prec ) = 0.30197E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4768
  2.1247  1.1528  1.1528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.86701545
  -Hartree energ DENC   =    -10132.57453120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.36810915
  PAW double counting   =     28146.91174061   -28908.04749183
  entropy T*S    EENTRO =         0.01727185
  eigenvalues    EBANDS =     -2544.81780861
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62052701 eV

  energy without entropy =     -482.63779886  energy(sigma->0) =     -482.62628429


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.49: real time    5.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.57: real time    5.58

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) : 0.4876536E-05  (-0.4988878E-05)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5892009 magnetization 

 Broyden mixing:
  rms(total) = 0.88311E-03    rms(broyden)= 0.88215E-03
  rms(prec ) = 0.10729E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3967
  2.3264  1.2240  1.2240  0.8125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.86701545
  -Hartree energ DENC   =    -10132.56769932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.36792599
  PAW double counting   =     28147.87566182   -28909.00928875
  entropy T*S    EENTRO =         0.01726393
  eigenvalues    EBANDS =     -2544.82656883
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62052213 eV

  energy without entropy =     -482.63778606  energy(sigma->0) =     -482.62627677


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.43: real time    6.44
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.47: real time    6.86

 eigenvalue-minimisations  :  5616
 total energy-change (2. order) : 0.4232515E-06  (-0.6339496E-06)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5892009 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.86701545
  -Hartree energ DENC   =    -10132.57124194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.36821097
  PAW double counting   =     28148.19409546   -28909.32695946
  entropy T*S    EENTRO =         0.01726966
  eigenvalues    EBANDS =     -2544.82407942
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62052171 eV

  energy without entropy =     -482.63779136  energy(sigma->0) =     -482.62627826


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8680
   2-  1s   -505.8746
   3-  1s   -505.8687
   4-  1s   -505.8708
   5-  1s   -506.0268
   6-  1s   -506.0294
   7-  1s   -506.0251
   8-  1s   -506.0311
   9-  1s   -506.0304
  10-  1s   -506.0345
  11-  1s   -506.0314
  12-  1s   -506.0327
  13-  1s   -506.1466
  14-  1s   -506.1479
  15-  1s   -506.1451
  16-  1s   -506.1497
  17-  1s   -505.9411
  18-  1s   -505.9751
  19-  1s   -505.9740
  20-  1s   -505.9745
  21-  1s   -505.9096
  22-  1s   -505.9157
  23-  1s   -505.9168
  24-  1s   -505.9165
  25-  1s   -267.2563
  26-  1s   -267.2618
  27-  1s   -267.2559
  28-  1s   -267.2601
  29-  1s   -267.3727
  30-  1s   -267.3760
  31-  1s   -267.3719
  32-  1s   -267.3761
  33-  1s   -267.2442
  34-  1s   -267.2755
  35-  1s   -267.2754
  36-  1s   -267.2755
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3145
  70-  1s   -378.3150
  71-  1s   -378.3113
  72-  1s   -378.3152
  73-  1s   -376.6135
  74-  1s   -376.6144
  75-  1s   -376.6143
  76-  1s   -376.6142
  77-  1s  -9518.5393  2s  -1151.9834  2p   -997.6337  3s   -123.5672  3p    -77.7645
     
  78-  1s  -9518.5532  2s  -1151.9965  2p   -997.6469  3s   -123.5806  3p    -77.7779
     
  79-  1s  -9518.5454  2s  -1151.9893  2p   -997.6396  3s   -123.5732  3p    -77.7705
     
  80-  1s  -9518.5423  2s  -1151.9864  2p   -997.6366  3s   -123.5713  3p    -77.7687
     

 E-fermi :  -0.6840     XC(G=0):  -8.6683     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0718      2.00000
      2     -22.0268      2.00000
      3     -21.9434      2.00000
      4     -21.9396      2.00000
      5     -21.8754      2.00000
      6     -21.8692      2.00000
      7     -21.8509      2.00000
      8     -21.8284      2.00000
      9     -21.8125      2.00000
     10     -21.7918      2.00000
     11     -21.7848      2.00000
     12     -21.7721      2.00000
     13     -20.0419      2.00000
     14     -20.0345      2.00000
     15     -20.0319      2.00000
     16     -20.0312      2.00000
     17     -19.8464      2.00000
     18     -19.7956      2.00000
     19     -19.6594      2.00000
     20     -19.6542      2.00000
     21     -19.6006      2.00000
     22     -19.5822      2.00000
     23     -19.5600      2.00000
     24     -19.5454      2.00000
     25     -19.5210      2.00000
     26     -19.4710      2.00000
     27     -19.4695      2.00000
     28     -19.4650      2.00000
     29     -14.4694      2.00000
     30     -14.4682      2.00000
     31     -14.4618      2.00000
     32     -14.4607      2.00000
     33      -9.9358      2.00000
     34      -9.8824      2.00000
     35      -9.8640      2.00000
     36      -9.8048      2.00000
     37      -9.7412      2.00000
     38      -9.6691      2.00000
     39      -9.5970      2.00000
     40      -9.5904      2.00000
     41      -9.2703      2.00000
     42      -9.1530      2.00000
     43      -9.1294      2.00000
     44      -9.0389      2.00000
     45      -8.5983      2.00000
     46      -8.5953      2.00000
     47      -8.5886      2.00000
     48      -8.5682      2.00000
     49      -8.5244      2.00000
     50      -8.5212      2.00000
     51      -8.2617      2.00000
     52      -8.2450      2.00000
     53      -8.2319      2.00000
     54      -8.2246      2.00000
     55      -7.8169      2.00000
     56      -7.6450      2.00000
     57      -7.6286      2.00000
     58      -7.6094      2.00000
     59      -7.5404      2.00000
     60      -7.4432      2.00000
     61      -7.4298      2.00000
     62      -7.4202      2.00000
     63      -7.3542      2.00000
     64      -7.3376      2.00000
     65      -7.1527      2.00000
     66      -7.1368      2.00000
     67      -7.1294      2.00000
     68      -7.0486      2.00000
     69      -6.8065      2.00000
     70      -6.7707      2.00000
     71      -6.7400      2.00000
     72      -6.7281      2.00000
     73      -6.6534      2.00000
     74      -6.5488      2.00000
     75      -6.4867      2.00000
     76      -6.3979      2.00000
     77      -6.2665      2.00000
     78      -6.2077      2.00000
     79      -6.1117      2.00000
     80      -6.0836      2.00000
     81      -6.0550      2.00000
     82      -5.9092      2.00000
     83      -5.7602      2.00000
     84      -5.7169      2.00000
     85      -5.6821      2.00000
     86      -5.5993      2.00000
     87      -5.5766      2.00000
     88      -5.5558      2.00000
     89      -5.4968      2.00000
     90      -5.4493      2.00000
     91      -5.4193      2.00000
     92      -5.4043      2.00000
     93      -5.3034      2.00000
     94      -5.2339      2.00000
     95      -5.1452      2.00000
     96      -5.0669      2.00000
     97      -4.9876      2.00000
     98      -4.9602      2.00000
     99      -4.8254      2.00000
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    110      -4.2440      2.00000
    111      -4.2053      2.00000
    112      -4.1368      2.00000
    113      -4.1005      2.00000
    114      -3.8980      2.00000
    115      -3.7734      2.00000
    116      -3.7679      2.00000
    117      -3.7469      2.00000
    118      -3.3500      2.00000
    119      -2.9815      2.00000
    120      -2.8443      2.00000
    121      -2.8104      2.00000
    122      -2.7222      2.00000
    123      -2.6727      2.00000
    124      -2.6627      2.00000
    125      -2.5905      2.00000
    126      -2.5060      2.00000
    127      -2.4768      2.00000
    128      -2.4442      2.00000
    129      -2.3615      2.00000
    130      -2.3116      2.00000
    131      -2.2916      2.00000
    132      -2.2903      2.00000
    133      -2.2037      2.00000
    134      -2.1679      2.00000
    135      -2.1086      2.00000
    136      -2.0873      2.00000
    137      -2.0755      2.00000
    138      -2.0560      2.00000
    139      -1.8700      2.00000
    140      -1.8630      2.00000
    141      -1.8258      2.00000
    142      -1.6540      2.00000
    143      -1.6412      2.00000
    144      -1.6299      2.00000
    145      -1.3535      2.00000
    146      -1.3070      2.00000
    147      -1.3061      2.00000
    148      -1.2437      2.00000
    149      -1.2406      2.00000
    150      -1.2146      2.00000
    151      -1.1649      2.00000
    152      -1.0578      2.00000
    153      -1.0276      2.00001
    154      -0.8157      2.06864
    155      -0.7478      1.87244
    156      -0.6979      1.23123
    157       3.5929      0.00000
    158       3.6325      0.00000
    159       3.6955      0.00000
    160       3.7631      0.00000
    161       3.7831      0.00000
    162       3.8945      0.00000
    163       4.0242      0.00000
    164       4.0730      0.00000
    165       4.1162      0.00000
    166       4.1348      0.00000
    167       4.2141      0.00000
    168       4.3958      0.00000
    169       4.6185      0.00000
    170       5.1025      0.00000
    171       5.7009      0.00000
    172       5.8608      0.00000
    173       6.0747      0.00000
    174       6.1378      0.00000
    175       6.3200      0.00000
    176       6.3973      0.00000
    177       6.5806      0.00000
    178       6.5953      0.00000
    179       6.7131      0.00000
    180       6.7664      0.00000
    181       6.8682      0.00000
    182       7.1126      0.00000
    183       7.1330      0.00000
    184       7.4111      0.00000
    185       7.4684      0.00000
    186       7.6091      0.00000
    187       7.7298      0.00000
    188       7.7440      0.00000
    189       7.8674      0.00000
    190       7.9230      0.00000
    191       8.0130      0.00000
    192       8.2307      0.00000
    193       8.2327      0.00000
    194       8.2656      0.00000
    195       8.3165      0.00000
    196       8.4373      0.00000
    197       8.5580      0.00000
    198       8.7078      0.00000
    199       8.7349      0.00000
    200       8.7640      0.00000
    201       8.9234      0.00000
    202       9.0865      0.00000
    203       9.2594      0.00000
    204       9.2758      0.00000
    205       9.2806      0.00000
    206       9.3790      0.00000
    207       9.4442      0.00000
    208       9.5947      0.00000
    209       9.7445      0.00000
    210       9.7466      0.00000
    211       9.7598      0.00000
    212       9.9040      0.00000
    213       9.9976      0.00000
    214      10.1725      0.00000
    215      10.1799      0.00000
    216      10.1918      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0456      2.00000
      2     -22.0057      2.00000
      3     -21.9849      2.00000
      4     -21.9609      2.00000
      5     -21.8663      2.00000
      6     -21.8562      2.00000
      7     -21.8446      2.00000
      8     -21.8333      2.00000
      9     -21.8127      2.00000
     10     -21.8018      2.00000
     11     -21.7848      2.00000
     12     -21.7752      2.00000
     13     -20.0389      2.00000
     14     -20.0343      2.00000
     15     -20.0337      2.00000
     16     -20.0318      2.00000
     17     -19.8045      2.00000
     18     -19.7608      2.00000
     19     -19.7137      2.00000
     20     -19.6913      2.00000
     21     -19.5798      2.00000
     22     -19.5627      2.00000
     23     -19.5527      2.00000
     24     -19.5443      2.00000
     25     -19.5177      2.00000
     26     -19.4903      2.00000
     27     -19.4755      2.00000
     28     -19.4733      2.00000
     29     -14.4674      2.00000
     30     -14.4662      2.00000
     31     -14.4636      2.00000
     32     -14.4624      2.00000
     33      -9.9197      2.00000
     34      -9.8902      2.00000
     35      -9.8384      2.00000
     36      -9.8095      2.00000
     37      -9.7192      2.00000
     38      -9.6550      2.00000
     39      -9.6428      2.00000
     40      -9.6164      2.00000
     41      -9.2396      2.00000
     42      -9.1818      2.00000
     43      -9.0568      2.00000
     44      -9.0242      2.00000
     45      -8.6115      2.00000
     46      -8.6009      2.00000
     47      -8.5863      2.00000
     48      -8.5754      2.00000
     49      -8.4778      2.00000
     50      -8.4177      2.00000
     51      -8.3002      2.00000
     52      -8.2590      2.00000
     53      -8.2433      2.00000
     54      -8.1907      2.00000
     55      -8.1120      2.00000
     56      -7.9651      2.00000
     57      -7.5915      2.00000
     58      -7.5279      2.00000
     59      -7.4529      2.00000
     60      -7.4193      2.00000
     61      -7.4185      2.00000
     62      -7.3931      2.00000
     63      -7.3885      2.00000
     64      -7.3561      2.00000
     65      -7.1426      2.00000
     66      -7.1299      2.00000
     67      -7.0802      2.00000
     68      -7.0571      2.00000
     69      -6.7837      2.00000
     70      -6.7316      2.00000
     71      -6.6838      2.00000
     72      -6.6368      2.00000
     73      -6.5889      2.00000
     74      -6.5629      2.00000
     75      -6.4224      2.00000
     76      -6.3966      2.00000
     77      -6.3057      2.00000
     78      -6.2477      2.00000
     79      -6.2140      2.00000
     80      -6.1397      2.00000
     81      -5.9844      2.00000
     82      -5.8502      2.00000
     83      -5.8436      2.00000
     84      -5.7278      2.00000
     85      -5.6910      2.00000
     86      -5.6175      2.00000
     87      -5.5836      2.00000
     88      -5.5575      2.00000
     89      -5.5100      2.00000
     90      -5.4920      2.00000
     91      -5.4295      2.00000
     92      -5.4194      2.00000
     93      -5.1957      2.00000
     94      -5.1632      2.00000
     95      -5.1502      2.00000
     96      -5.0760      2.00000
     97      -4.8644      2.00000
     98      -4.8139      2.00000
     99      -4.7867      2.00000
    100      -4.6911      2.00000
    101      -4.6805      2.00000
    102      -4.6280      2.00000
    103      -4.6243      2.00000
    104      -4.5695      2.00000
    105      -4.5659      2.00000
    106      -4.5134      2.00000
    107      -4.4968      2.00000
    108      -4.4390      2.00000
    109      -4.2516      2.00000
    110      -4.2304      2.00000
    111      -4.1623      2.00000
    112      -4.1443      2.00000
    113      -4.1045      2.00000
    114      -4.0453      2.00000
    115      -4.0250      2.00000
    116      -3.9806      2.00000
    117      -3.6305      2.00000
    118      -3.2889      2.00000
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    120      -3.1067      2.00000
    121      -2.6444      2.00000
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    123      -2.5926      2.00000
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    125      -2.4785      2.00000
    126      -2.4322      2.00000
    127      -2.3995      2.00000
    128      -2.3967      2.00000
    129      -2.3099      2.00000
    130      -2.2704      2.00000
    131      -2.2418      2.00000
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    139      -1.9743      2.00000
    140      -1.8597      2.00000
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    143      -1.6649      2.00000
    144      -1.6586      2.00000
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    147      -1.2860      2.00000
    148      -1.2717      2.00000
    149      -1.1886      2.00000
    150      -1.1803      2.00000
    151      -1.0923      2.00000
    152      -1.0396      2.00001
    153      -0.9928      2.00011
    154      -0.9066      2.00722
    155      -0.8504      2.04030
    156      -0.8224      2.06474
    157       3.6039      0.00000
    158       3.6764      0.00000
    159       3.7491      0.00000
    160       3.8156      0.00000
    161       3.8483      0.00000
    162       3.8754      0.00000
    163       3.9505      0.00000
    164       3.9866      0.00000
    165       4.0977      0.00000
    166       4.1566      0.00000
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    168       4.3387      0.00000
    169       4.8226      0.00000
    170       5.2856      0.00000
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    172       5.6491      0.00000
    173       6.0306      0.00000
    174       6.0917      0.00000
    175       6.2615      0.00000
    176       6.2998      0.00000
    177       6.5867      0.00000
    178       6.6035      0.00000
    179       6.7465      0.00000
    180       6.8540      0.00000
    181       6.9319      0.00000
    182       7.0515      0.00000
    183       7.1389      0.00000
    184       7.2965      0.00000
    185       7.4429      0.00000
    186       7.5845      0.00000
    187       7.6261      0.00000
    188       7.8739      0.00000
    189       7.9646      0.00000
    190       7.9948      0.00000
    191       8.1636      0.00000
    192       8.1968      0.00000
    193       8.3445      0.00000
    194       8.4208      0.00000
    195       8.4661      0.00000
    196       8.5280      0.00000
    197       8.6277      0.00000
    198       8.7000      0.00000
    199       8.7921      0.00000
    200       8.9018      0.00000
    201       9.0004      0.00000
    202       9.1244      0.00000
    203       9.1633      0.00000
    204       9.2239      0.00000
    205       9.2468      0.00000
    206       9.2990      0.00000
    207       9.3229      0.00000
    208       9.5385      0.00000
    209       9.6533      0.00000
    210       9.7185      0.00000
    211       9.9638      0.00000
    212      10.0202      0.00000
    213      10.0673      0.00000
    214      10.0973      0.00000
    215      10.1427      0.00000
    216      10.1591      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0411      2.00000
      2     -22.0120      2.00000
      3     -21.9341      2.00000
      4     -21.9309      2.00000
      5     -21.9091      2.00000
      6     -21.8944      2.00000
      7     -21.8439      2.00000
      8     -21.8299      2.00000
      9     -21.8131      2.00000
     10     -21.8003      2.00000
     11     -21.7904      2.00000
     12     -21.7771      2.00000
     13     -20.0367      2.00000
     14     -20.0329      2.00000
     15     -20.0321      2.00000
     16     -20.0317      2.00000
     17     -19.8139      2.00000
     18     -19.7786      2.00000
     19     -19.6573      2.00000
     20     -19.6468      2.00000
     21     -19.6388      2.00000
     22     -19.6334      2.00000
     23     -19.5395      2.00000
     24     -19.5316      2.00000
     25     -19.5024      2.00000
     26     -19.4798      2.00000
     27     -19.4744      2.00000
     28     -19.4722      2.00000
     29     -14.4672      2.00000
     30     -14.4664      2.00000
     31     -14.4633      2.00000
     32     -14.4625      2.00000
     33      -9.8443      2.00000
     34      -9.7933      2.00000
     35      -9.7731      2.00000
     36      -9.7058      2.00000
     37      -9.6745      2.00000
     38      -9.6368      2.00000
     39      -9.5716      2.00000
     40      -9.5263      2.00000
     41      -9.4226      2.00000
     42      -9.2913      2.00000
     43      -9.2454      2.00000
     44      -9.2041      2.00000
     45      -8.7061      2.00000
     46      -8.6946      2.00000
     47      -8.5774      2.00000
     48      -8.5717      2.00000
     49      -8.4455      2.00000
     50      -8.4293      2.00000
     51      -8.2645      2.00000
     52      -8.2586      2.00000
     53      -8.2118      2.00000
     54      -8.1841      2.00000
     55      -8.0548      2.00000
     56      -7.9386      2.00000
     57      -7.5545      2.00000
     58      -7.5186      2.00000
     59      -7.4899      2.00000
     60      -7.4624      2.00000
     61      -7.4244      2.00000
     62      -7.3795      2.00000
     63      -7.3601      2.00000
     64      -7.3434      2.00000
     65      -7.1022      2.00000
     66      -7.0996      2.00000
     67      -7.0731      2.00000
     68      -7.0377      2.00000
     69      -6.7308      2.00000
     70      -6.6755      2.00000
     71      -6.6706      2.00000
     72      -6.6218      2.00000
     73      -6.5958      2.00000
     74      -6.5843      2.00000
     75      -6.4891      2.00000
     76      -6.4874      2.00000
     77      -6.3056      2.00000
     78      -6.3011      2.00000
     79      -6.2259      2.00000
     80      -6.2195      2.00000
     81      -6.0037      2.00000
     82      -5.9214      2.00000
     83      -5.7800      2.00000
     84      -5.7522      2.00000
     85      -5.6546      2.00000
     86      -5.5942      2.00000
     87      -5.5809      2.00000
     88      -5.5479      2.00000
     89      -5.5125      2.00000
     90      -5.4615      2.00000
     91      -5.4130      2.00000
     92      -5.3759      2.00000
     93      -5.2123      2.00000
     94      -5.1976      2.00000
     95      -5.1024      2.00000
     96      -5.0975      2.00000
     97      -4.8525      2.00000
     98      -4.8319      2.00000
     99      -4.7720      2.00000
    100      -4.7249      2.00000
    101      -4.6771      2.00000
    102      -4.6639      2.00000
    103      -4.6124      2.00000
    104      -4.5636      2.00000
    105      -4.5492      2.00000
    106      -4.5138      2.00000
    107      -4.4862      2.00000
    108      -4.4510      2.00000
    109      -4.2634      2.00000
    110      -4.2422      2.00000
    111      -4.2077      2.00000
    112      -4.2047      2.00000
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    114      -4.0626      2.00000
    115      -4.0585      2.00000
    116      -4.0037      2.00000
    117      -3.4909      2.00000
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    120      -2.9922      2.00000
    121      -2.6189      2.00000
    122      -2.6119      2.00000
    123      -2.5439      2.00000
    124      -2.5336      2.00000
    125      -2.4473      2.00000
    126      -2.4232      2.00000
    127      -2.4093      2.00000
    128      -2.3032      2.00000
    129      -2.3025      2.00000
    130      -2.2639      2.00000
    131      -2.2503      2.00000
    132      -2.1947      2.00000
    133      -2.1831      2.00000
    134      -2.1648      2.00000
    135      -2.1168      2.00000
    136      -2.1051      2.00000
    137      -2.0175      2.00000
    138      -2.0152      2.00000
    139      -1.9458      2.00000
    140      -1.9201      2.00000
    141      -1.8355      2.00000
    142      -1.8177      2.00000
    143      -1.7737      2.00000
    144      -1.7218      2.00000
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    148      -1.2680      2.00000
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    150      -1.1462      2.00000
    151      -1.0656      2.00000
    152      -1.0286      2.00001
    153      -1.0072      2.00005
    154      -0.8855      2.01525
    155      -0.8647      2.02839
    156      -0.8233      2.06406
    157       3.5486      0.00000
    158       3.5737      0.00000
    159       3.7227      0.00000
    160       3.7614      0.00000
    161       3.8049      0.00000
    162       3.8638      0.00000
    163       3.9273      0.00000
    164       3.9649      0.00000
    165       4.1964      0.00000
    166       4.2101      0.00000
    167       4.2947      0.00000
    168       4.3702      0.00000
    169       4.9095      0.00000
    170       5.3478      0.00000
    171       5.5822      0.00000
    172       5.7677      0.00000
    173       6.0274      0.00000
    174       6.1437      0.00000
    175       6.1581      0.00000
    176       6.3167      0.00000
    177       6.3372      0.00000
    178       6.4070      0.00000
    179       6.5729      0.00000
    180       6.7108      0.00000
    181       6.9492      0.00000
    182       6.9750      0.00000
    183       7.1236      0.00000
    184       7.1962      0.00000
    185       7.6627      0.00000
    186       7.6809      0.00000
    187       7.8115      0.00000
    188       7.9216      0.00000
    189       7.9338      0.00000
    190       8.0564      0.00000
    191       8.0915      0.00000
    192       8.1273      0.00000
    193       8.2229      0.00000
    194       8.2401      0.00000
    195       8.3939      0.00000
    196       8.5054      0.00000
    197       8.5412      0.00000
    198       8.6676      0.00000
    199       8.8110      0.00000
    200       8.8991      0.00000
    201       8.9010      0.00000
    202       9.0820      0.00000
    203       9.1805      0.00000
    204       9.2049      0.00000
    205       9.2536      0.00000
    206       9.4716      0.00000
    207       9.5535      0.00000
    208       9.6825      0.00000
    209       9.7520      0.00000
    210       9.8045      0.00000
    211       9.8855      0.00000
    212       9.9214      0.00000
    213       9.9909      0.00000
    214      10.0909      0.00000
    215      10.1252      0.00000
    216      10.2169      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0192      2.00000
      2     -21.9940      2.00000
      3     -21.9686      2.00000
      4     -21.9528      2.00000
      5     -21.8871      2.00000
      6     -21.8769      2.00000
      7     -21.8507      2.00000
      8     -21.8410      2.00000
      9     -21.8186      2.00000
     10     -21.8052      2.00000
     11     -21.7877      2.00000
     12     -21.7799      2.00000
     13     -20.0354      2.00000
     14     -20.0335      2.00000
     15     -20.0323      2.00000
     16     -20.0316      2.00000
     17     -19.7791      2.00000
     18     -19.7497      2.00000
     19     -19.7011      2.00000
     20     -19.6830      2.00000
     21     -19.6046      2.00000
     22     -19.6026      2.00000
     23     -19.5502      2.00000
     24     -19.5469      2.00000
     25     -19.5092      2.00000
     26     -19.5019      2.00000
     27     -19.4715      2.00000
     28     -19.4651      2.00000
     29     -14.4662      2.00000
     30     -14.4652      2.00000
     31     -14.4642      2.00000
     32     -14.4632      2.00000
     33      -9.8348      2.00000
     34      -9.8042      2.00000
     35      -9.7539      2.00000
     36      -9.7154      2.00000
     37      -9.6383      2.00000
     38      -9.6257      2.00000
     39      -9.5839      2.00000
     40      -9.5585      2.00000
     41      -9.3852      2.00000
     42      -9.2988      2.00000
     43      -9.2653      2.00000
     44      -9.2206      2.00000
     45      -8.7143      2.00000
     46      -8.7065      2.00000
     47      -8.5810      2.00000
     48      -8.5763      2.00000
     49      -8.4113      2.00000
     50      -8.3605      2.00000
     51      -8.3028      2.00000
     52      -8.2775      2.00000
     53      -8.2108      2.00000
     54      -8.1353      2.00000
     55      -8.1138      2.00000
     56      -7.9872      2.00000
     57      -7.5390      2.00000
     58      -7.5193      2.00000
     59      -7.4938      2.00000
     60      -7.4706      2.00000
     61      -7.3998      2.00000
     62      -7.3760      2.00000
     63      -7.3651      2.00000
     64      -7.3453      2.00000
     65      -7.0978      2.00000
     66      -7.0909      2.00000
     67      -7.0765      2.00000
     68      -7.0473      2.00000
     69      -6.7525      2.00000
     70      -6.6890      2.00000
     71      -6.6770      2.00000
     72      -6.6453      2.00000
     73      -6.5749      2.00000
     74      -6.5546      2.00000
     75      -6.4772      2.00000
     76      -6.4297      2.00000
     77      -6.3234      2.00000
     78      -6.3102      2.00000
     79      -6.2458      2.00000
     80      -6.2023      2.00000
     81      -5.9898      2.00000
     82      -5.9278      2.00000
     83      -5.8130      2.00000
     84      -5.7791      2.00000
     85      -5.6421      2.00000
     86      -5.6092      2.00000
     87      -5.5742      2.00000
     88      -5.5407      2.00000
     89      -5.5061      2.00000
     90      -5.4853      2.00000
     91      -5.4186      2.00000
     92      -5.3677      2.00000
     93      -5.2258      2.00000
     94      -5.1641      2.00000
     95      -5.1206      2.00000
     96      -5.1058      2.00000
     97      -4.8890      2.00000
     98      -4.8306      2.00000
     99      -4.7771      2.00000
    100      -4.7401      2.00000
    101      -4.6985      2.00000
    102      -4.6696      2.00000
    103      -4.6263      2.00000
    104      -4.6135      2.00000
    105      -4.5852      2.00000
    106      -4.5148      2.00000
    107      -4.4644      2.00000
    108      -4.4277      2.00000
    109      -4.2685      2.00000
    110      -4.2493      2.00000
    111      -4.2410      2.00000
    112      -4.2181      2.00000
    113      -4.1171      2.00000
    114      -4.0414      2.00000
    115      -4.0127      2.00000
    116      -3.8835      2.00000
    117      -3.3346      2.00000
    118      -3.1308      2.00000
    119      -2.9356      2.00000
    120      -2.8803      2.00000
    121      -2.8042      2.00000
    122      -2.7646      2.00000
    123      -2.6215      2.00000
    124      -2.5365      2.00000
    125      -2.4785      2.00000
    126      -2.4239      2.00000
    127      -2.3660      2.00000
    128      -2.3345      2.00000
    129      -2.2981      2.00000
    130      -2.2732      2.00000
    131      -2.2432      2.00000
    132      -2.2135      2.00000
    133      -2.1747      2.00000
    134      -2.1123      2.00000
    135      -2.0781      2.00000
    136      -2.0487      2.00000
    137      -2.0136      2.00000
    138      -1.9901      2.00000
    139      -1.9589      2.00000
    140      -1.9284      2.00000
    141      -1.8616      2.00000
    142      -1.7996      2.00000
    143      -1.7550      2.00000
    144      -1.7381      2.00000
    145      -1.4831      2.00000
    146      -1.4482      2.00000
    147      -1.3475      2.00000
    148      -1.2880      2.00000
    149      -1.2359      2.00000
    150      -1.1687      2.00000
    151      -1.1346      2.00000
    152      -1.1060      2.00000
    153      -0.9559      2.00082
    154      -0.8927      2.01196
    155      -0.8307      2.05823
    156      -0.7749      2.02575
    157       3.5969      0.00000
    158       3.6408      0.00000
    159       3.7027      0.00000
    160       3.7622      0.00000
    161       3.8298      0.00000
    162       3.8785      0.00000
    163       3.9085      0.00000
    164       3.9499      0.00000
    165       4.1306      0.00000
    166       4.2253      0.00000
    167       4.2629      0.00000
    168       4.3345      0.00000
    169       5.0673      0.00000
    170       5.4344      0.00000
    171       5.5027      0.00000
    172       5.7114      0.00000
    173       5.8468      0.00000
    174       5.9885      0.00000
    175       6.0461      0.00000
    176       6.1664      0.00000
    177       6.3465      0.00000
    178       6.3972      0.00000
    179       6.4584      0.00000
    180       6.6047      0.00000
    181       7.0561      0.00000
    182       7.1057      0.00000
    183       7.2679      0.00000
    184       7.3397      0.00000
    185       7.6648      0.00000
    186       7.7627      0.00000
    187       7.8529      0.00000
    188       7.9518      0.00000
    189       8.0367      0.00000
    190       8.0681      0.00000
    191       8.1409      0.00000
    192       8.2209      0.00000
    193       8.3418      0.00000
    194       8.3691      0.00000
    195       8.4280      0.00000
    196       8.4789      0.00000
    197       8.6126      0.00000
    198       8.6652      0.00000
    199       8.8251      0.00000
    200       8.9426      0.00000
    201       9.0518      0.00000
    202       9.1139      0.00000
    203       9.1677      0.00000
    204       9.2760      0.00000
    205       9.3026      0.00000
    206       9.4132      0.00000
    207       9.5115      0.00000
    208       9.5719      0.00000
    209       9.6631      0.00000
    210       9.7460      0.00000
    211       9.8143      0.00000
    212       9.8999      0.00000
    213       9.9875      0.00000
    214      10.0330      0.00000
    215      10.1091      0.00000
    216      10.1495      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0457      2.00000
      2     -22.0056      2.00000
      3     -21.9848      2.00000
      4     -21.9611      2.00000
      5     -21.8663      2.00000
      6     -21.8562      2.00000
      7     -21.8448      2.00000
      8     -21.8329      2.00000
      9     -21.8130      2.00000
     10     -21.8017      2.00000
     11     -21.7850      2.00000
     12     -21.7751      2.00000
     13     -20.0390      2.00000
     14     -20.0342      2.00000
     15     -20.0336      2.00000
     16     -20.0319      2.00000
     17     -19.8045      2.00000
     18     -19.7608      2.00000
     19     -19.7138      2.00000
     20     -19.6913      2.00000
     21     -19.5799      2.00000
     22     -19.5624      2.00000
     23     -19.5528      2.00000
     24     -19.5444      2.00000
     25     -19.5177      2.00000
     26     -19.4904      2.00000
     27     -19.4756      2.00000
     28     -19.4732      2.00000
     29     -14.4675      2.00000
     30     -14.4661      2.00000
     31     -14.4636      2.00000
     32     -14.4624      2.00000
     33      -9.9198      2.00000
     34      -9.8899      2.00000
     35      -9.8387      2.00000
     36      -9.8093      2.00000
     37      -9.7192      2.00000
     38      -9.6550      2.00000
     39      -9.6427      2.00000
     40      -9.6166      2.00000
     41      -9.2395      2.00000
     42      -9.1818      2.00000
     43      -9.0567      2.00000
     44      -9.0242      2.00000
     45      -8.6111      2.00000
     46      -8.6013      2.00000
     47      -8.5869      2.00000
     48      -8.5750      2.00000
     49      -8.4781      2.00000
     50      -8.4174      2.00000
     51      -8.3003      2.00000
     52      -8.2588      2.00000
     53      -8.2433      2.00000
     54      -8.1906      2.00000
     55      -8.1118      2.00000
     56      -7.9654      2.00000
     57      -7.5915      2.00000
     58      -7.5276      2.00000
     59      -7.4539      2.00000
     60      -7.4192      2.00000
     61      -7.4184      2.00000
     62      -7.3934      2.00000
     63      -7.3874      2.00000
     64      -7.3563      2.00000
     65      -7.1430      2.00000
     66      -7.1295      2.00000
     67      -7.0799      2.00000
     68      -7.0576      2.00000
     69      -6.7842      2.00000
     70      -6.7299      2.00000
     71      -6.6855      2.00000
     72      -6.6362      2.00000
     73      -6.5885      2.00000
     74      -6.5629      2.00000
     75      -6.4227      2.00000
     76      -6.3960      2.00000
     77      -6.3080      2.00000
     78      -6.2472      2.00000
     79      -6.2136      2.00000
     80      -6.1392      2.00000
     81      -5.9839      2.00000
     82      -5.8496      2.00000
     83      -5.8446      2.00000
     84      -5.7280      2.00000
     85      -5.6914      2.00000
     86      -5.6167      2.00000
     87      -5.5835      2.00000
     88      -5.5573      2.00000
     89      -5.5095      2.00000
     90      -5.4931      2.00000
     91      -5.4306      2.00000
     92      -5.4179      2.00000
     93      -5.1976      2.00000
     94      -5.1614      2.00000
     95      -5.1502      2.00000
     96      -5.0758      2.00000
     97      -4.8674      2.00000
     98      -4.8108      2.00000
     99      -4.7863      2.00000
    100      -4.6910      2.00000
    101      -4.6802      2.00000
    102      -4.6281      2.00000
    103      -4.6249      2.00000
    104      -4.5706      2.00000
    105      -4.5661      2.00000
    106      -4.5123      2.00000
    107      -4.4966      2.00000
    108      -4.4395      2.00000
    109      -4.2528      2.00000
    110      -4.2291      2.00000
    111      -4.1607      2.00000
    112      -4.1453      2.00000
    113      -4.1051      2.00000
    114      -4.0467      2.00000
    115      -4.0243      2.00000
    116      -3.9798      2.00000
    117      -3.6303      2.00000
    118      -3.2888      2.00000
    119      -3.2711      2.00000
    120      -3.1075      2.00000
    121      -2.6449      2.00000
    122      -2.6421      2.00000
    123      -2.5923      2.00000
    124      -2.5389      2.00000
    125      -2.4781      2.00000
    126      -2.4320      2.00000
    127      -2.4009      2.00000
    128      -2.3956      2.00000
    129      -2.3099      2.00000
    130      -2.2708      2.00000
    131      -2.2419      2.00000
    132      -2.1995      2.00000
    133      -2.1935      2.00000
    134      -2.1634      2.00000
    135      -2.1459      2.00000
    136      -2.1195      2.00000
    137      -2.0774      2.00000
    138      -2.0131      2.00000
    139      -1.9747      2.00000
    140      -1.8599      2.00000
    141      -1.8543      2.00000
    142      -1.7263      2.00000
    143      -1.6652      2.00000
    144      -1.6584      2.00000
    145      -1.3649      2.00000
    146      -1.2950      2.00000
    147      -1.2864      2.00000
    148      -1.2713      2.00000
    149      -1.1893      2.00000
    150      -1.1794      2.00000
    151      -1.0917      2.00000
    152      -1.0405      2.00001
    153      -0.9927      2.00011
    154      -0.9061      2.00736
    155      -0.8506      2.04018
    156      -0.8224      2.06468
    157       3.6041      0.00000
    158       3.6765      0.00000
    159       3.7490      0.00000
    160       3.8150      0.00000
    161       3.8490      0.00000
    162       3.8750      0.00000
    163       3.9514      0.00000
    164       3.9860      0.00000
    165       4.0969      0.00000
    166       4.1564      0.00000
    167       4.2263      0.00000
    168       4.3387      0.00000
    169       4.8225      0.00000
    170       5.2857      0.00000
    171       5.2935      0.00000
    172       5.6490      0.00000
    173       6.0301      0.00000
    174       6.0908      0.00000
    175       6.2628      0.00000
    176       6.3028      0.00000
    177       6.5861      0.00000
    178       6.6017      0.00000
    179       6.7450      0.00000
    180       6.8537      0.00000
    181       6.9327      0.00000
    182       7.0510      0.00000
    183       7.1404      0.00000
    184       7.2973      0.00000
    185       7.4421      0.00000
    186       7.5844      0.00000
    187       7.6263      0.00000
    188       7.8726      0.00000
    189       7.9663      0.00000
    190       7.9942      0.00000
    191       8.1628      0.00000
    192       8.1964      0.00000
    193       8.3436      0.00000
    194       8.4217      0.00000
    195       8.4646      0.00000
    196       8.5302      0.00000
    197       8.6284      0.00000
    198       8.7013      0.00000
    199       8.7897      0.00000
    200       8.9030      0.00000
    201       9.0013      0.00000
    202       9.1244      0.00000
    203       9.1615      0.00000
    204       9.2236      0.00000
    205       9.2474      0.00000
    206       9.2975      0.00000
    207       9.3249      0.00000
    208       9.5388      0.00000
    209       9.6520      0.00000
    210       9.7173      0.00000
    211       9.9638      0.00000
    212      10.0204      0.00000
    213      10.0669      0.00000
    214      10.0987      0.00000
    215      10.1427      0.00000
    216      10.1599      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0195      2.00000
      2     -21.9941      2.00000
      3     -21.9678      2.00000
      4     -21.9528      2.00000
      5     -21.8882      2.00000
      6     -21.8772      2.00000
      7     -21.8479      2.00000
      8     -21.8408      2.00000
      9     -21.8214      2.00000
     10     -21.8041      2.00000
     11     -21.7895      2.00000
     12     -21.7781      2.00000
     13     -20.0355      2.00000
     14     -20.0333      2.00000
     15     -20.0323      2.00000
     16     -20.0316      2.00000
     17     -19.7790      2.00000
     18     -19.7498      2.00000
     19     -19.7010      2.00000
     20     -19.6831      2.00000
     21     -19.6044      2.00000
     22     -19.6028      2.00000
     23     -19.5501      2.00000
     24     -19.5474      2.00000
     25     -19.5090      2.00000
     26     -19.5019      2.00000
     27     -19.4702      2.00000
     28     -19.4663      2.00000
     29     -14.4662      2.00000
     30     -14.4653      2.00000
     31     -14.4641      2.00000
     32     -14.4632      2.00000
     33      -9.8351      2.00000
     34      -9.8029      2.00000
     35      -9.7550      2.00000
     36      -9.7154      2.00000
     37      -9.6381      2.00000
     38      -9.6258      2.00000
     39      -9.5827      2.00000
     40      -9.5596      2.00000
     41      -9.3853      2.00000
     42      -9.2994      2.00000
     43      -9.2647      2.00000
     44      -9.2203      2.00000
     45      -8.7182      2.00000
     46      -8.7024      2.00000
     47      -8.5849      2.00000
     48      -8.5722      2.00000
     49      -8.4121      2.00000
     50      -8.3600      2.00000
     51      -8.3033      2.00000
     52      -8.2772      2.00000
     53      -8.2108      2.00000
     54      -8.1354      2.00000
     55      -8.1135      2.00000
     56      -7.9873      2.00000
     57      -7.5391      2.00000
     58      -7.5203      2.00000
     59      -7.4936      2.00000
     60      -7.4699      2.00000
     61      -7.4000      2.00000
     62      -7.3765      2.00000
     63      -7.3636      2.00000
     64      -7.3461      2.00000
     65      -7.0981      2.00000
     66      -7.0909      2.00000
     67      -7.0760      2.00000
     68      -7.0475      2.00000
     69      -6.7523      2.00000
     70      -6.6884      2.00000
     71      -6.6789      2.00000
     72      -6.6443      2.00000
     73      -6.5738      2.00000
     74      -6.5554      2.00000
     75      -6.4770      2.00000
     76      -6.4300      2.00000
     77      -6.3240      2.00000
     78      -6.3088      2.00000
     79      -6.2458      2.00000
     80      -6.2031      2.00000
     81      -5.9905      2.00000
     82      -5.9275      2.00000
     83      -5.8123      2.00000
     84      -5.7795      2.00000
     85      -5.6419      2.00000
     86      -5.6103      2.00000
     87      -5.5750      2.00000
     88      -5.5401      2.00000
     89      -5.5038      2.00000
     90      -5.4871      2.00000
     91      -5.4184      2.00000
     92      -5.3672      2.00000
     93      -5.2253      2.00000
     94      -5.1644      2.00000
     95      -5.1221      2.00000
     96      -5.1047      2.00000
     97      -4.8890      2.00000
     98      -4.8302      2.00000
     99      -4.7795      2.00000
    100      -4.7401      2.00000
    101      -4.6962      2.00000
    102      -4.6707      2.00000
    103      -4.6260      2.00000
    104      -4.6135      2.00000
    105      -4.5849      2.00000
    106      -4.5147      2.00000
    107      -4.4644      2.00000
    108      -4.4279      2.00000
    109      -4.2675      2.00000
    110      -4.2507      2.00000
    111      -4.2423      2.00000
    112      -4.2167      2.00000
    113      -4.1155      2.00000
    114      -4.0433      2.00000
    115      -4.0118      2.00000
    116      -3.8838      2.00000
    117      -3.3344      2.00000
    118      -3.1309      2.00000
    119      -2.9350      2.00000
    120      -2.8807      2.00000
    121      -2.8042      2.00000
    122      -2.7646      2.00000
    123      -2.6226      2.00000
    124      -2.5355      2.00000
    125      -2.4782      2.00000
    126      -2.4236      2.00000
    127      -2.3668      2.00000
    128      -2.3336      2.00000
    129      -2.2987      2.00000
    130      -2.2734      2.00000
    131      -2.2439      2.00000
    132      -2.2123      2.00000
    133      -2.1745      2.00000
    134      -2.1130      2.00000
    135      -2.0782      2.00000
    136      -2.0480      2.00000
    137      -2.0120      2.00000
    138      -1.9911      2.00000
    139      -1.9613      2.00000
    140      -1.9286      2.00000
    141      -1.8606      2.00000
    142      -1.8000      2.00000
    143      -1.7538      2.00000
    144      -1.7387      2.00000
    145      -1.4827      2.00000
    146      -1.4486      2.00000
    147      -1.3485      2.00000
    148      -1.2889      2.00000
    149      -1.2336      2.00000
    150      -1.1698      2.00000
    151      -1.1341      2.00000
    152      -1.1050      2.00000
    153      -0.9573      2.00077
    154      -0.8919      2.01232
    155      -0.8309      2.05805
    156      -0.7750      2.02589
    157       3.5960      0.00000
    158       3.6425      0.00000
    159       3.7028      0.00000
    160       3.7625      0.00000
    161       3.8253      0.00000
    162       3.8823      0.00000
    163       3.9057      0.00000
    164       3.9532      0.00000
    165       4.1320      0.00000
    166       4.2139      0.00000
    167       4.2747      0.00000
    168       4.3319      0.00000
    169       5.0668      0.00000
    170       5.4346      0.00000
    171       5.5024      0.00000
    172       5.7118      0.00000
    173       5.8453      0.00000
    174       5.9903      0.00000
    175       6.0479      0.00000
    176       6.1655      0.00000
    177       6.3452      0.00000
    178       6.3960      0.00000
    179       6.4602      0.00000
    180       6.6041      0.00000
    181       7.0555      0.00000
    182       7.1058      0.00000
    183       7.2678      0.00000
    184       7.3405      0.00000
    185       7.6639      0.00000
    186       7.7641      0.00000
    187       7.8528      0.00000
    188       7.9509      0.00000
    189       8.0362      0.00000
    190       8.0696      0.00000
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    192       8.2209      0.00000
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    194       8.3687      0.00000
    195       8.4296      0.00000
    196       8.4794      0.00000
    197       8.6125      0.00000
    198       8.6649      0.00000
    199       8.8266      0.00000
    200       8.9422      0.00000
    201       9.0517      0.00000
    202       9.1133      0.00000
    203       9.1681      0.00000
    204       9.2742      0.00000
    205       9.3038      0.00000
    206       9.4122      0.00000
    207       9.5117      0.00000
    208       9.5730      0.00000
    209       9.6604      0.00000
    210       9.7464      0.00000
    211       9.8165      0.00000
    212       9.8981      0.00000
    213       9.9893      0.00000
    214      10.0353      0.00000
    215      10.1095      0.00000
    216      10.1517      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0407      2.00000
      2     -22.0130      2.00000
      3     -21.9340      2.00000
      4     -21.9308      2.00000
      5     -21.9040      2.00000
      6     -21.8982      2.00000
      7     -21.8501      2.00000
      8     -21.8253      2.00000
      9     -21.8089      2.00000
     10     -21.8032      2.00000
     11     -21.7905      2.00000
     12     -21.7777      2.00000
     13     -20.0367      2.00000
     14     -20.0329      2.00000
     15     -20.0321      2.00000
     16     -20.0317      2.00000
     17     -19.8138      2.00000
     18     -19.7788      2.00000
     19     -19.6563      2.00000
     20     -19.6471      2.00000
     21     -19.6383      2.00000
     22     -19.6343      2.00000
     23     -19.5393      2.00000
     24     -19.5335      2.00000
     25     -19.4996      2.00000
     26     -19.4804      2.00000
     27     -19.4748      2.00000
     28     -19.4724      2.00000
     29     -14.4672      2.00000
     30     -14.4664      2.00000
     31     -14.4633      2.00000
     32     -14.4625      2.00000
     33      -9.8437      2.00000
     34      -9.7943      2.00000
     35      -9.7739      2.00000
     36      -9.7044      2.00000
     37      -9.6740      2.00000
     38      -9.6365      2.00000
     39      -9.5732      2.00000
     40      -9.5260      2.00000
     41      -9.4219      2.00000
     42      -9.2922      2.00000
     43      -9.2456      2.00000
     44      -9.2034      2.00000
     45      -8.7062      2.00000
     46      -8.6941      2.00000
     47      -8.5774      2.00000
     48      -8.5723      2.00000
     49      -8.4452      2.00000
     50      -8.4296      2.00000
     51      -8.2642      2.00000
     52      -8.2587      2.00000
     53      -8.2121      2.00000
     54      -8.1836      2.00000
     55      -8.0551      2.00000
     56      -7.9383      2.00000
     57      -7.5546      2.00000
     58      -7.5186      2.00000
     59      -7.4897      2.00000
     60      -7.4626      2.00000
     61      -7.4240      2.00000
     62      -7.3804      2.00000
     63      -7.3596      2.00000
     64      -7.3436      2.00000
     65      -7.1019      2.00000
     66      -7.0998      2.00000
     67      -7.0730      2.00000
     68      -7.0378      2.00000
     69      -6.7314      2.00000
     70      -6.6751      2.00000
     71      -6.6707      2.00000
     72      -6.6217      2.00000
     73      -6.5952      2.00000
     74      -6.5840      2.00000
     75      -6.4897      2.00000
     76      -6.4874      2.00000
     77      -6.3058      2.00000
     78      -6.3011      2.00000
     79      -6.2261      2.00000
     80      -6.2192      2.00000
     81      -6.0034      2.00000
     82      -5.9225      2.00000
     83      -5.7788      2.00000
     84      -5.7525      2.00000
     85      -5.6559      2.00000
     86      -5.5934      2.00000
     87      -5.5800      2.00000
     88      -5.5478      2.00000
     89      -5.5122      2.00000
     90      -5.4626      2.00000
     91      -5.4141      2.00000
     92      -5.3746      2.00000
     93      -5.2143      2.00000
     94      -5.1965      2.00000
     95      -5.1005      2.00000
     96      -5.0989      2.00000
     97      -4.8536      2.00000
     98      -4.8307      2.00000
     99      -4.7723      2.00000
    100      -4.7238      2.00000
    101      -4.6771      2.00000
    102      -4.6638      2.00000
    103      -4.6143      2.00000
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    105      -4.5496      2.00000
    106      -4.5135      2.00000
    107      -4.4878      2.00000
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    110      -4.2418      2.00000
    111      -4.2079      2.00000
    112      -4.2034      2.00000
    113      -4.1619      2.00000
    114      -4.0626      2.00000
    115      -4.0588      2.00000
    116      -4.0036      2.00000
    117      -3.4907      2.00000
    118      -3.2131      2.00000
    119      -3.0641      2.00000
    120      -2.9917      2.00000
    121      -2.6183      2.00000
    122      -2.6120      2.00000
    123      -2.5433      2.00000
    124      -2.5345      2.00000
    125      -2.4467      2.00000
    126      -2.4238      2.00000
    127      -2.4092      2.00000
    128      -2.3037      2.00000
    129      -2.3026      2.00000
    130      -2.2638      2.00000
    131      -2.2501      2.00000
    132      -2.1945      2.00000
    133      -2.1837      2.00000
    134      -2.1647      2.00000
    135      -2.1170      2.00000
    136      -2.1043      2.00000
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    138      -2.0159      2.00000
    139      -1.9457      2.00000
    140      -1.9209      2.00000
    141      -1.8355      2.00000
    142      -1.8177      2.00000
    143      -1.7741      2.00000
    144      -1.7212      2.00000
    145      -1.4762      2.00000
    146      -1.4475      2.00000
    147      -1.2761      2.00000
    148      -1.2666      2.00000
    149      -1.1803      2.00000
    150      -1.1450      2.00000
    151      -1.0652      2.00000
    152      -1.0292      2.00001
    153      -1.0070      2.00005
    154      -0.8854      2.01528
    155      -0.8645      2.02848
    156      -0.8234      2.06399
    157       3.5490      0.00000
    158       3.5733      0.00000
    159       3.7244      0.00000
    160       3.7600      0.00000
    161       3.8024      0.00000
    162       3.8655      0.00000
    163       3.9277      0.00000
    164       3.9651      0.00000
    165       4.1991      0.00000
    166       4.2088      0.00000
    167       4.2910      0.00000
    168       4.3724      0.00000
    169       4.9094      0.00000
    170       5.3479      0.00000
    171       5.5826      0.00000
    172       5.7676      0.00000
    173       6.0283      0.00000
    174       6.1431      0.00000
    175       6.1560      0.00000
    176       6.3174      0.00000
    177       6.3342      0.00000
    178       6.4106      0.00000
    179       6.5734      0.00000
    180       6.7102      0.00000
    181       6.9490      0.00000
    182       6.9756      0.00000
    183       7.1234      0.00000
    184       7.1960      0.00000
    185       7.6636      0.00000
    186       7.6808      0.00000
    187       7.8115      0.00000
    188       7.9215      0.00000
    189       7.9338      0.00000
    190       8.0564      0.00000
    191       8.0911      0.00000
    192       8.1276      0.00000
    193       8.2223      0.00000
    194       8.2397      0.00000
    195       8.3935      0.00000
    196       8.5057      0.00000
    197       8.5415      0.00000
    198       8.6671      0.00000
    199       8.8136      0.00000
    200       8.8972      0.00000
    201       8.9002      0.00000
    202       9.0848      0.00000
    203       9.1809      0.00000
    204       9.2034      0.00000
    205       9.2528      0.00000
    206       9.4712      0.00000
    207       9.5547      0.00000
    208       9.6826      0.00000
    209       9.7513      0.00000
    210       9.8053      0.00000
    211       9.8850      0.00000
    212       9.9222      0.00000
    213       9.9906      0.00000
    214      10.0893      0.00000
    215      10.1262      0.00000
    216      10.2167      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0190      2.00000
      2     -21.9952      2.00000
      3     -21.9668      2.00000
      4     -21.9531      2.00000
      5     -21.8867      2.00000
      6     -21.8775      2.00000
      7     -21.8539      2.00000
      8     -21.8369      2.00000
      9     -21.8188      2.00000
     10     -21.8059      2.00000
     11     -21.7900      2.00000
     12     -21.7777      2.00000
     13     -20.0355      2.00000
     14     -20.0334      2.00000
     15     -20.0323      2.00000
     16     -20.0316      2.00000
     17     -19.7789      2.00000
     18     -19.7501      2.00000
     19     -19.7005      2.00000
     20     -19.6833      2.00000
     21     -19.6050      2.00000
     22     -19.6020      2.00000
     23     -19.5520      2.00000
     24     -19.5460      2.00000
     25     -19.5074      2.00000
     26     -19.5032      2.00000
     27     -19.4702      2.00000
     28     -19.4663      2.00000
     29     -14.4662      2.00000
     30     -14.4652      2.00000
     31     -14.4642      2.00000
     32     -14.4632      2.00000
     33      -9.8335      2.00000
     34      -9.8053      2.00000
     35      -9.7555      2.00000
     36      -9.7144      2.00000
     37      -9.6385      2.00000
     38      -9.6238      2.00000
     39      -9.5847      2.00000
     40      -9.5589      2.00000
     41      -9.3850      2.00000
     42      -9.2993      2.00000
     43      -9.2664      2.00000
     44      -9.2190      2.00000
     45      -8.7183      2.00000
     46      -8.7022      2.00000
     47      -8.5845      2.00000
     48      -8.5728      2.00000
     49      -8.4119      2.00000
     50      -8.3606      2.00000
     51      -8.3025      2.00000
     52      -8.2774      2.00000
     53      -8.2110      2.00000
     54      -8.1349      2.00000
     55      -8.1141      2.00000
     56      -7.9870      2.00000
     57      -7.5390      2.00000
     58      -7.5201      2.00000
     59      -7.4935      2.00000
     60      -7.4709      2.00000
     61      -7.3995      2.00000
     62      -7.3763      2.00000
     63      -7.3642      2.00000
     64      -7.3456      2.00000
     65      -7.0979      2.00000
     66      -7.0909      2.00000
     67      -7.0764      2.00000
     68      -7.0474      2.00000
     69      -6.7523      2.00000
     70      -6.6890      2.00000
     71      -6.6776      2.00000
     72      -6.6456      2.00000
     73      -6.5747      2.00000
     74      -6.5537      2.00000
     75      -6.4769      2.00000
     76      -6.4299      2.00000
     77      -6.3223      2.00000
     78      -6.3103      2.00000
     79      -6.2462      2.00000
     80      -6.2035      2.00000
     81      -5.9900      2.00000
     82      -5.9283      2.00000
     83      -5.8118      2.00000
     84      -5.7795      2.00000
     85      -5.6427      2.00000
     86      -5.6086      2.00000
     87      -5.5749      2.00000
     88      -5.5409      2.00000
     89      -5.5044      2.00000
     90      -5.4856      2.00000
     91      -5.4182      2.00000
     92      -5.3691      2.00000
     93      -5.2243      2.00000
     94      -5.1650      2.00000
     95      -5.1201      2.00000
     96      -5.1061      2.00000
     97      -4.8897      2.00000
     98      -4.8316      2.00000
     99      -4.7756      2.00000
    100      -4.7387      2.00000
    101      -4.6994      2.00000
    102      -4.6699      2.00000
    103      -4.6269      2.00000
    104      -4.6143      2.00000
    105      -4.5840      2.00000
    106      -4.5155      2.00000
    107      -4.4643      2.00000
    108      -4.4276      2.00000
    109      -4.2675      2.00000
    110      -4.2488      2.00000
    111      -4.2416      2.00000
    112      -4.2183      2.00000
    113      -4.1163      2.00000
    114      -4.0417      2.00000
    115      -4.0136      2.00000
    116      -3.8835      2.00000
    117      -3.3344      2.00000
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    119      -2.9351      2.00000
    120      -2.8805      2.00000
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    122      -2.7640      2.00000
    123      -2.6221      2.00000
    124      -2.5364      2.00000
    125      -2.4778      2.00000
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    128      -2.3341      2.00000
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    134      -2.1130      2.00000
    135      -2.0780      2.00000
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    138      -1.9914      2.00000
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    140      -1.9276      2.00000
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    145      -1.4826      2.00000
    146      -1.4480      2.00000
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    149      -1.2346      2.00000
    150      -1.1696      2.00000
    151      -1.1349      2.00000
    152      -1.1059      2.00000
    153      -0.9555      2.00084
    154      -0.8930      2.01184
    155      -0.8307      2.05821
    156      -0.7749      2.02569
    157       3.5958      0.00000
    158       3.6431      0.00000
    159       3.7023      0.00000
    160       3.7625      0.00000
    161       3.8260      0.00000
    162       3.8763      0.00000
    163       3.9092      0.00000
    164       3.9554      0.00000
    165       4.1337      0.00000
    166       4.2176      0.00000
    167       4.2625      0.00000
    168       4.3382      0.00000
    169       5.0668      0.00000
    170       5.4349      0.00000
    171       5.5019      0.00000
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    175       6.0441      0.00000
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    187       7.8534      0.00000
    188       7.9509      0.00000
    189       8.0361      0.00000
    190       8.0689      0.00000
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    192       8.2204      0.00000
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    194       8.3698      0.00000
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    213       9.9878      0.00000
    214      10.0335      0.00000
    215      10.1086      0.00000
    216      10.1518      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0188      2.00000
      2     -21.9952      2.00000
      3     -21.9673      2.00000
      4     -21.9533      2.00000
      5     -21.8848      2.00000
      6     -21.8784      2.00000
      7     -21.8547      2.00000
      8     -21.8377      2.00000
      9     -21.8180      2.00000
     10     -21.8052      2.00000
     11     -21.7885      2.00000
     12     -21.7796      2.00000
     13     -20.0354      2.00000
     14     -20.0333      2.00000
     15     -20.0322      2.00000
     16     -20.0318      2.00000
     17     -19.7790      2.00000
     18     -19.7501      2.00000
     19     -19.7006      2.00000
     20     -19.6833      2.00000
     21     -19.6050      2.00000
     22     -19.6022      2.00000
     23     -19.5515      2.00000
     24     -19.5459      2.00000
     25     -19.5081      2.00000
     26     -19.5028      2.00000
     27     -19.4715      2.00000
     28     -19.4652      2.00000
     29     -14.4662      2.00000
     30     -14.4653      2.00000
     31     -14.4641      2.00000
     32     -14.4632      2.00000
     33      -9.8337      2.00000
     34      -9.8051      2.00000
     35      -9.7559      2.00000
     36      -9.7136      2.00000
     37      -9.6376      2.00000
     38      -9.6252      2.00000
     39      -9.5850      2.00000
     40      -9.5586      2.00000
     41      -9.3846      2.00000
     42      -9.2992      2.00000
     43      -9.2659      2.00000
     44      -9.2199      2.00000
     45      -8.7141      2.00000
     46      -8.7062      2.00000
     47      -8.5816      2.00000
     48      -8.5762      2.00000
     49      -8.4120      2.00000
     50      -8.3596      2.00000
     51      -8.3033      2.00000
     52      -8.2772      2.00000
     53      -8.2112      2.00000
     54      -8.1348      2.00000
     55      -8.1138      2.00000
     56      -7.9872      2.00000
     57      -7.5391      2.00000
     58      -7.5200      2.00000
     59      -7.4938      2.00000
     60      -7.4696      2.00000
     61      -7.3997      2.00000
     62      -7.3774      2.00000
     63      -7.3637      2.00000
     64      -7.3460      2.00000
     65      -7.0980      2.00000
     66      -7.0911      2.00000
     67      -7.0755      2.00000
     68      -7.0476      2.00000
     69      -6.7529      2.00000
     70      -6.6877      2.00000
     71      -6.6791      2.00000
     72      -6.6444      2.00000
     73      -6.5742      2.00000
     74      -6.5547      2.00000
     75      -6.4773      2.00000
     76      -6.4296      2.00000
     77      -6.3242      2.00000
     78      -6.3096      2.00000
     79      -6.2459      2.00000
     80      -6.2025      2.00000
     81      -5.9897      2.00000
     82      -5.9282      2.00000
     83      -5.8118      2.00000
     84      -5.7796      2.00000
     85      -5.6421      2.00000
     86      -5.6095      2.00000
     87      -5.5753      2.00000
     88      -5.5405      2.00000
     89      -5.5043      2.00000
     90      -5.4864      2.00000
     91      -5.4196      2.00000
     92      -5.3669      2.00000
     93      -5.2237      2.00000
     94      -5.1663      2.00000
     95      -5.1194      2.00000
     96      -5.1067      2.00000
     97      -4.8883      2.00000
     98      -4.8311      2.00000
     99      -4.7774      2.00000
    100      -4.7390      2.00000
    101      -4.6972      2.00000
    102      -4.6713      2.00000
    103      -4.6266      2.00000
    104      -4.6144      2.00000
    105      -4.5843      2.00000
    106      -4.5147      2.00000
    107      -4.4649      2.00000
    108      -4.4278      2.00000
    109      -4.2661      2.00000
    110      -4.2496      2.00000
    111      -4.2430      2.00000
    112      -4.2171      2.00000
    113      -4.1172      2.00000
    114      -4.0423      2.00000
    115      -4.0125      2.00000
    116      -3.8832      2.00000
    117      -3.3341      2.00000
    118      -3.1315      2.00000
    119      -2.9350      2.00000
    120      -2.8811      2.00000
    121      -2.8045      2.00000
    122      -2.7640      2.00000
    123      -2.6229      2.00000
    124      -2.5354      2.00000
    125      -2.4781      2.00000
    126      -2.4230      2.00000
    127      -2.3662      2.00000
    128      -2.3342      2.00000
    129      -2.2979      2.00000
    130      -2.2736      2.00000
    131      -2.2442      2.00000
    132      -2.2127      2.00000
    133      -2.1746      2.00000
    134      -2.1127      2.00000
    135      -2.0789      2.00000
    136      -2.0479      2.00000
    137      -2.0132      2.00000
    138      -1.9890      2.00000
    139      -1.9608      2.00000
    140      -1.9289      2.00000
    141      -1.8612      2.00000
    142      -1.8000      2.00000
    143      -1.7544      2.00000
    144      -1.7383      2.00000
    145      -1.4818      2.00000
    146      -1.4486      2.00000
    147      -1.3483      2.00000
    148      -1.2892      2.00000
    149      -1.2334      2.00000
    150      -1.1710      2.00000
    151      -1.1344      2.00000
    152      -1.1052      2.00000
    153      -0.9563      2.00081
    154      -0.8926      2.01200
    155      -0.8306      2.05836
    156      -0.7749      2.02582
    157       3.5972      0.00000
    158       3.6412      0.00000
    159       3.7027      0.00000
    160       3.7615      0.00000
    161       3.8288      0.00000
    162       3.8754      0.00000
    163       3.9084      0.00000
    164       3.9549      0.00000
    165       4.1352      0.00000
    166       4.2144      0.00000
    167       4.2655      0.00000
    168       4.3375      0.00000
    169       5.0672      0.00000
    170       5.4346      0.00000
    171       5.5019      0.00000
    172       5.7117      0.00000
    173       5.8458      0.00000
    174       5.9918      0.00000
    175       6.0465      0.00000
    176       6.1660      0.00000
    177       6.3440      0.00000
    178       6.3947      0.00000
    179       6.4617      0.00000
    180       6.6036      0.00000
    181       7.0556      0.00000
    182       7.1064      0.00000
    183       7.2686      0.00000
    184       7.3401      0.00000
    185       7.6639      0.00000
    186       7.7635      0.00000
    187       7.8528      0.00000
    188       7.9507      0.00000
    189       8.0370      0.00000
    190       8.0693      0.00000
    191       8.1406      0.00000
    192       8.2209      0.00000
    193       8.3410      0.00000
    194       8.3691      0.00000
    195       8.4285      0.00000
    196       8.4786      0.00000
    197       8.6127      0.00000
    198       8.6640      0.00000
    199       8.8273      0.00000
    200       8.9436      0.00000
    201       9.0510      0.00000
    202       9.1141      0.00000
    203       9.1678      0.00000
    204       9.2732      0.00000
    205       9.3048      0.00000
    206       9.4127      0.00000
    207       9.5107      0.00000
    208       9.5722      0.00000
    209       9.6618      0.00000
    210       9.7463      0.00000
    211       9.8152      0.00000
    212       9.8996      0.00000
    213       9.9859      0.00000
    214      10.0330      0.00000
    215      10.1096      0.00000
    216      10.1519      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.379  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.624   0.022   0.094
  0.037  -0.046  -0.017  -9.408  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.624   0.022   0.094 -14.097  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.570   3.563   0.000   5.132
 18        1.570   3.562   0.000   5.132
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.571   3.569   0.000   5.140
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.875   1.709   0.000   2.585
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.630   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.391   9.915  10.684
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.945 131.277  39.663 249.885

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.52: real time    7.53
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.61173 -2965.50667 -3817.83139    -0.90189     2.21924    -0.64401
  Hartree  3195.85067  3660.64325  3276.06082    -0.37334     0.90845    -0.21600
  E(xc)   -1437.43451 -1435.03410 -1436.91223    -0.00084     0.00129    -0.00080
  Local   -3193.67883 -4499.15740 -3311.56699     1.18445    -2.87029     0.75069
  n-local  -948.42263  -979.47564  -965.37345     0.01242    -0.02540     0.02193
  augment   313.69526   319.29457   317.87007     0.00141    -0.00576     0.00266
  Kinetic  5261.31510  5254.29854  5293.75051     0.02796    -0.08122    -0.04154
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.90706     0.25629     1.19110    -0.04983     0.14631    -0.12706
  in kB       1.90183     0.53735     2.49736    -0.10449     0.30677    -0.26641
  external pressure =        1.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.909E+02 -.114E+03   -.884E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.664E-03 -.164E-03 -.222E-02
   -.100E+03 0.909E+02 -.114E+03   0.882E+02 -.131E+03 0.128E+03   0.119E+02 0.398E+02 -.145E+02   0.245E-02 0.176E-03 0.365E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.167E-02 0.205E-03 -.193E-02
   -.100E+03 -.910E+02 -.114E+03   0.884E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.386E-03 0.701E-04 0.178E-02
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   -.587E-04 -.296E-03 -.166E-02
   -.833E+02 0.987E+02 -.105E+03   0.122E+03 -.912E+02 0.117E+03   -.392E+02 -.746E+01 -.117E+02   0.820E-03 -.430E-03 0.179E-02
   0.833E+02 0.987E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.746E+01 -.117E+02   0.463E-03 0.631E-03 -.262E-02
   -.835E+02 -.985E+02 -.105E+03   0.123E+03 0.911E+02 0.117E+03   -.392E+02 0.744E+01 -.117E+02   -.911E-03 0.157E-02 0.341E-02
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.194E+02   -.751E-03 -.301E-03 -.363E-02
   0.758E+02 0.888E+02 0.125E+03   -.112E+03 -.767E+02 -.145E+03   0.364E+02 -.120E+02 0.195E+02   0.694E-03 -.148E-02 0.456E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.588E-03 0.127E-03 -.383E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.155E-03 -.261E-03 0.364E-02
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.604E-03 0.167E-03 -.382E-02
   0.642E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.116E-02 -.499E-03 0.468E-02
   -.642E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.165E-03 0.405E-03 -.382E-02
   0.640E+02 -.753E+02 0.127E+03   -.471E+02 0.108E+03 -.147E+03   -.169E+02 -.327E+02 0.194E+02   -.252E-02 -.154E-03 0.358E-02
   -.822E+02 -.160E+03 -.417E+01   0.915E+02 0.183E+03 -.293E+02   -.928E+01 -.228E+02 0.334E+02   -.135E-02 0.900E-03 0.499E-03
   0.819E+02 0.160E+03 -.475E+01   -.913E+02 -.183E+03 -.288E+02   0.931E+01 0.228E+02 0.335E+02   -.224E-03 0.885E-04 0.110E-02
   -.819E+02 0.160E+03 -.485E+01   0.912E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.114E-03 0.236E-03 0.699E-03
   0.820E+02 -.160E+03 -.481E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.327E-03 -.441E-04 -.402E-03
   0.111E+02 -.161E+03 0.458E+00   -.212E+02 0.186E+03 0.340E+02   0.100E+02 -.247E+02 -.341E+02   -.185E-03 -.130E-02 -.887E-02
   -.995E+01 0.161E+03 0.422E+01   0.198E+02 -.185E+03 0.296E+02   -.984E+01 0.245E+02 -.339E+02   -.429E-03 -.176E-03 -.495E-02
   0.995E+01 0.161E+03 0.406E+01   -.198E+02 -.185E+03 0.298E+02   0.984E+01 0.245E+02 -.338E+02   0.421E-03 -.195E-03 0.415E-02
   -.996E+01 -.161E+03 0.418E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   0.506E-03 0.201E-03 -.396E-02
   -.587E+02 0.811E+02 0.410E+02   0.631E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   -.923E-03 -.424E-04 -.150E-02
   0.589E+02 -.811E+02 0.411E+02   -.633E+02 0.860E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.949E-03 0.233E-03 0.197E-02
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.780E-03 -.497E-03 -.158E-02
   0.587E+02 0.812E+02 0.410E+02   -.631E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.743E-03 0.176E-03 0.167E-02
   0.425E+02 0.387E+02 -.920E+02   -.455E+02 -.422E+02 0.984E+02   0.300E+01 0.343E+01 -.637E+01   -.600E-03 0.233E-03 -.251E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.301E+01 -.343E+01 -.637E+01   0.770E-03 -.382E-03 0.266E-02
   0.425E+02 -.388E+02 -.920E+02   -.455E+02 0.422E+02 0.984E+02   0.301E+01 -.343E+01 -.637E+01   0.746E-03 -.559E-04 -.277E-02
   -.425E+02 0.387E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.561E-03 -.138E-03 0.225E-02
   -.278E+02 0.112E+03 -.341E+01   0.282E+02 -.120E+03 0.298E+01   -.306E+00 0.774E+01 0.161E+00   -.157E-02 0.182E-02 0.432E-02
   0.271E+02 -.110E+03 -.461E+01   -.274E+02 0.118E+03 0.447E+01   0.289E+00 -.777E+01 0.150E+00   0.124E-05 -.250E-03 -.120E-02
   -.271E+02 -.110E+03 -.471E+01   0.274E+02 0.118E+03 0.456E+01   -.289E+00 -.777E+01 0.151E+00   0.115E-03 -.246E-03 0.194E-02
   0.271E+02 0.110E+03 -.465E+01   -.274E+02 -.118E+03 0.450E+01   0.289E+00 0.777E+01 0.151E+00   0.194E-03 0.762E-04 -.179E-02
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.316E+01 0.372E+01 0.292E+01   -.197E-03 0.661E-04 -.593E-03
   0.327E+02 -.360E+02 0.225E+02   -.359E+02 0.397E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.233E-03 0.911E-04 0.727E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.173E-03 -.990E-04 -.577E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   -.209E-03 0.729E-04 0.558E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.504E+02   0.222E+01 0.247E+01 -.466E+01   -.180E-03 0.211E-04 -.409E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.171E-03 0.365E-04 0.424E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.504E+02   0.222E+01 -.247E+01 -.467E+01   0.284E-03 0.182E-04 -.540E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.134E-03 -.115E-03 0.372E-03
   -.711E+01 0.549E+02 -.761E+00   0.743E+01 -.605E+02 0.656E+00   -.311E+00 0.569E+01 0.949E-01   -.190E-03 0.237E-04 0.613E-03
   0.709E+01 -.548E+02 -.724E+00   -.740E+01 0.604E+02 0.627E+00   0.312E+00 -.569E+01 0.943E-01   -.182E-04 -.899E-04 -.489E-03
   -.709E+01 -.548E+02 -.751E+00   0.740E+01 0.604E+02 0.653E+00   -.312E+00 -.569E+01 0.947E-01   0.289E-04 -.295E-04 0.459E-03
   0.709E+01 0.548E+02 -.736E+00   -.740E+01 -.604E+02 0.639E+00   0.312E+00 0.569E+01 0.945E-01   0.329E-04 0.540E-05 -.564E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.330E-04 0.454E-04 0.287E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.468E-04 0.262E-04 -.264E-03
   -.118E+02 0.278E+02 0.234E+02   0.123E+02 -.337E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.414E-05 0.914E-04 0.367E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.421E-04 -.867E-04 -.171E-03
   0.361E+01 0.244E+02 0.305E+02   -.288E+01 -.290E+02 -.352E+02   -.728E+00 0.464E+01 0.479E+01   0.556E-04 -.288E-04 0.141E-03
   -.360E+01 -.243E+02 0.305E+02   0.287E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.405E-05 0.104E-03 -.282E-03
   0.360E+01 -.244E+02 0.305E+02   -.287E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.274E-04 -.251E-05 0.304E-04
   -.361E+01 0.244E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.448E-04 -.427E-04 -.160E-03
   -.389E+02 0.804E+00 -.191E+02   0.436E+02 -.180E+01 0.237E+02   -.472E+01 0.994E+00 -.457E+01   -.103E-03 0.178E-04 0.573E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.110E-03 -.188E-04 -.766E-03
   -.389E+02 -.809E+00 -.191E+02   0.436E+02 0.180E+01 0.237E+02   -.472E+01 -.994E+00 -.457E+01   0.243E-03 -.533E-04 0.774E-03
   0.389E+02 0.802E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.240E-04 0.272E-04 -.649E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.204E-03 0.121E-03 0.835E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.915E-06 -.107E-05 -.660E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.427E+02 0.322E+02   0.832E+00 0.615E+01 -.346E+01   -.210E-03 0.584E-04 0.710E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.470E-04 -.316E-05 -.747E-03
   0.157E+02 0.323E+02 -.306E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.177E-03 -.375E-04 0.763E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.415E-04 -.885E-04 -.750E-03
   0.157E+02 -.323E+02 -.306E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.206E-03 -.772E-04 0.742E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.809E-05 0.947E-04 -.845E-03
   -.511E+02 0.358E+00 0.463E+02   0.560E+02 0.102E+00 -.492E+02   -.495E+01 -.466E+00 0.294E+01   0.326E-03 0.731E-04 0.188E-02
   0.511E+02 -.353E+00 0.464E+02   -.561E+02 -.109E+00 -.493E+02   0.495E+01 0.467E+00 0.294E+01   0.282E-03 0.130E-03 -.239E-02
   -.511E+02 -.467E+00 0.463E+02   0.561E+02 -.416E-02 -.492E+02   -.495E+01 0.481E+00 0.295E+01   -.382E-03 -.221E-03 0.228E-02
   0.511E+02 0.361E+00 0.464E+02   -.560E+02 0.101E+00 -.493E+02   0.495E+01 -.467E+00 0.294E+01   -.198E-03 -.124E-03 -.210E-02
   0.140E+03 0.201E+02 0.397E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.160E-02 0.135E-03 0.330E-02
   -.140E+03 -.201E+02 0.409E+01   0.168E+03 0.251E+02 -.197E+02   -.275E+02 -.497E+01 0.156E+02   0.242E-03 -.752E-04 -.288E-02
   0.140E+03 -.202E+02 0.392E+01   -.168E+03 0.252E+02 -.195E+02   0.275E+02 -.497E+01 0.156E+02   -.998E-03 -.629E-04 0.279E-02
   -.140E+03 0.201E+02 0.410E+01   0.168E+03 -.251E+02 -.197E+02   -.275E+02 0.497E+01 0.156E+02   0.103E-03 -.336E-05 -.322E-02
   -.310E+02 0.565E+01 -.779E+00   0.304E+02 -.576E+01 0.730E+00   0.631E+00 0.115E+00 0.645E-01   -.138E-02 0.855E-03 -.646E-02
   0.306E+02 -.664E+01 -.825E-01   -.299E+02 0.675E+01 0.161E-01   -.620E+00 -.105E+00 0.423E-01   -.255E-02 -.207E-02 0.137E-01
   -.310E+02 -.556E+01 -.104E+01   0.303E+02 0.571E+01 0.929E+00   0.642E+00 -.144E+00 0.116E+00   0.103E-02 0.389E-03 -.583E-02
   0.310E+02 0.558E+01 -.117E+01   -.304E+02 -.572E+01 0.104E+01   -.643E+00 0.142E+00 0.116E+00   0.115E-02 -.158E-02 0.666E-02
 -----------------------------------------------------------------------------------------------
   -.201E+00 0.244E+00 -.864E+02   -.217E-12 -.146E-12 -.568E-13   0.202E+00 -.245E+00 0.863E+02   -.235E-03 -.200E-02 0.296E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.011491     -0.002394      0.000797
      5.85174      4.41008      7.77832         0.001045     -0.003505     -0.002964
      7.23227      0.58482      2.05292        -0.006998     -0.001976      0.003109
      1.49040      7.06570      7.77832         0.010259     -0.002368      0.002183
      1.17849      1.78907      2.03720        -0.004099      0.005729      0.002628
      7.54419      5.86146      7.76259        -0.003091     -0.007232      0.001898
      5.53982      2.03619      2.03720         0.000705     -0.009594      0.001397
      3.18285      5.61433      7.76259         0.009178      0.002047     -0.003587
      3.88750      5.58035      0.47905        -0.004662      0.003352     -0.003642
      4.83517      2.07017      6.20445        -0.002122      0.004817     -0.001710
      8.24884      5.89543      0.47905         0.001359     -0.000578     -0.002409
      0.47384      1.75509      6.20445         0.004165      0.002926     -0.001056
      2.19921      7.04183      0.44383         0.001797      0.001695     -0.001941
      6.52346      0.60869      6.16923        -0.005088      0.001567      0.000580
      6.56055      4.43396      0.44383         0.005698      0.001088     -0.002733
      2.16213      3.21657      6.16923         0.002549      0.004558     -0.003018
      4.95944      4.93485      3.06032         0.024758     -0.002492     -0.089004
      3.76324      2.71567      8.78572        -0.002227      0.003954     -0.008796
      0.59810      6.54093      3.06032         0.001919      0.004810     -0.005174
      8.12457      1.10959      8.78572        -0.002084     -0.004293     -0.006763
      4.40000      4.87738      5.21346        -0.094385      0.121217      0.377261
      4.32268      2.77314     10.94636        -0.000576      0.006651      0.000316
      0.03866      6.59841      5.22096        -0.000180      0.006104      0.003951
      8.68401      1.05212     10.94636         0.000019     -0.006285      0.001236
      2.37244      2.12406      1.73943         0.017192     -0.014669     -0.014528
      6.35023      5.52646      7.46483        -0.008206      0.018783     -0.013848
      6.73378      1.70120      1.73943         0.012093      0.019022     -0.014387
      1.98889      5.94933      7.46483        -0.019593     -0.012337     -0.014574
      2.81168      6.04831      0.95156        -0.002941     -0.010206      0.014392
      5.91099      1.60222      6.67695         0.008546      0.006128      0.013200
      7.17302      5.42748      0.95156        -0.008970      0.006859      0.015599
      1.54966      2.22304      6.67695         0.003090     -0.010228      0.013634
      4.70718      4.30298      4.13649         0.063371     -0.123414     -0.262827
      4.01549      3.34754      9.86189         0.001584     -0.014377      0.008526
      0.34584      7.17281      4.13649        -0.000717     -0.014412      0.004037
      8.37683      0.47772      9.86189         0.000917      0.014536      0.006030
      2.98832      1.39735      1.17067        -0.001042      0.002181      0.001115
      5.73435      6.25318      6.89606         0.000868     -0.001034      0.000537
      7.34966      2.42791      1.17067        -0.001005     -0.002118      0.001149
      1.37301      5.22261      6.89606         0.000956      0.002171      0.001014
      2.37727      5.57205      1.85315         0.000767      0.001089     -0.000623
      6.34540      2.07847      7.57855        -0.000126     -0.001145     -0.000576
      6.73861      5.90374      1.85315        -0.000520     -0.002216     -0.000505
      1.98406      1.74679      7.57855        -0.000165      0.001304     -0.000553
      4.76269      3.19589      4.11436         0.005855     -0.006652     -0.007922
      3.95998      4.45464      9.83976         0.000168     -0.000832     -0.001065
      0.40136      0.62937      4.11436        -0.000251     -0.000942     -0.001254
      8.32132      7.02115      9.83976         0.000189      0.000956     -0.001088
      0.71609      4.85159      3.46300        -0.000778      0.002438      0.001216
      8.00658      2.79893      9.18840         0.000828     -0.002490      0.001497
      5.07743      6.62420      3.46300        -0.001581     -0.011315     -0.001061
      3.64524      1.02633      9.18840         0.000690      0.002317      0.001541
      0.74117      3.15247      3.13074        -0.002836      0.007688      0.007766
      7.98150      4.49805      8.85614         0.003151     -0.007877      0.008403
      5.10251      0.67279      3.13074        -0.003168     -0.007153      0.008416
      3.62016      6.97773      8.85614         0.002959      0.008442      0.008673
      1.38574      3.72703      4.60455        -0.003221      0.002737     -0.007872
      7.33694      3.92350     10.32994         0.002364     -0.002429     -0.006046
      5.74708      0.09823      4.60455        -0.003540     -0.002294     -0.008157
      2.97560      7.55229     10.32994         0.002479      0.002626     -0.006527
      7.95018      4.68042      4.99747         0.003789     -0.003828     -0.001964
      0.77249      2.97011     10.72287        -0.003659      0.003818     -0.001531
      3.58884      6.79537      4.99747         0.002842      0.006330     -0.004619
      5.13383      0.85515     10.72287        -0.003680     -0.003741     -0.001518
      8.13240      3.03149      5.17369        -0.000490      0.007052     -0.004068
      0.59027      4.61903     10.89909         0.000567     -0.006486     -0.003632
      3.77106      0.79377      5.17369        -0.000959     -0.006638     -0.004276
      4.95161      6.85675     10.89909         0.000510      0.006519     -0.003521
      0.63090      3.88174      3.88237         0.009598     -0.005339     -0.000793
      8.09177      3.76879      9.60776        -0.009022      0.005366     -0.001806
      4.99224      7.59405      3.88237         0.009540      0.009721     -0.000379
      3.73043      0.05648      9.60776        -0.009211     -0.005457     -0.001563
      8.04581      3.79255      4.47702        -0.010576     -0.004438      0.003770
      0.67686      3.85797     10.20242         0.010475      0.004257      0.003150
      3.68447      0.03271      4.47702        -0.009575      0.003776      0.005825
      5.03820      7.61781     10.20242         0.010749     -0.004172      0.002694
      4.72373      3.82033      1.26521         0.003145      0.007529      0.010285
      3.99894      3.83020      6.99060         0.000101      0.004155     -0.008437
      0.36239      0.00493      1.26521         0.000398     -0.000917     -0.001502
      8.36028      7.64559      6.99060        -0.000400      0.001564     -0.002005
 -----------------------------------------------------------------------------------
    total drift:                                0.000925     -0.003390     -0.158960


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62052171 eV

  energy  without entropy=     -482.63779136  energy(sigma->0) =     -482.62627826

 d Force =-0.1308022E-03[-0.566E-02, 0.540E-02]  d Energy =-0.3691381E-04-0.939E-04
 d Force =-0.4458429E+00[-0.510E+00,-0.381E+00]  d Ewald  =-0.4457706E+00-0.723E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  24/ 66
  Displacement:        2/  2
  Total:              48/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.01: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.91: real time    0.92
     LOOP+:  cpu time   46.58: real time   51.18


----------------------------------------- Iteration   50(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.01
     EDDAV:  cpu time    4.79: real time    4.79
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.88: real time    4.89

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.5165831E-03  (-0.4240365E-01)
 number of electron     312.0020666 magnetization 
 augmentation part       51.5856672 magnetization 

 Broyden mixing:
  rms(total) = 0.16061E-01    rms(broyden)= 0.16006E-01
  rms(prec ) = 0.18547E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.57103661
  -Hartree energ DENC   =    -10132.45478572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34181377
  PAW double counting   =     28148.29368766   -28909.42677023
  entropy T*S    EENTRO =         0.01716182
  eigenvalues    EBANDS =     -2544.20927472
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62000555 eV

  energy without entropy =     -482.63716737  energy(sigma->0) =     -482.62572615


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.63: real time    5.64
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.71: real time    5.73

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) :-0.2759394E-03  (-0.7038375E-03)
 number of electron     312.0020666 magnetization 
 augmentation part       51.5850923 magnetization 

 Broyden mixing:
  rms(total) = 0.99380E-02    rms(broyden)= 0.99321E-02
  rms(prec ) = 0.11319E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2024
  1.2024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.57103661
  -Hartree energ DENC   =    -10132.27293675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32930825
  PAW double counting   =     28144.64505538   -28905.79364268
  entropy T*S    EENTRO =         0.01713139
  eigenvalues    EBANDS =     -2544.36335895
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62028149 eV

  energy without entropy =     -482.63741288  energy(sigma->0) =     -482.62599195


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.55: real time    5.55
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.62: real time    5.64

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) : 0.1167646E-03  (-0.5026900E-04)
 number of electron     312.0020666 magnetization 
 augmentation part       51.5858363 magnetization 

 Broyden mixing:
  rms(total) = 0.46494E-02    rms(broyden)= 0.46468E-02
  rms(prec ) = 0.53457E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4142
  0.8484  1.9801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.57103661
  -Hartree energ DENC   =    -10132.18776922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32366088
  PAW double counting   =     28142.19764397   -28903.34039735
  entropy T*S    EENTRO =         0.01711488
  eigenvalues    EBANDS =     -2544.44857975
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62016472 eV

  energy without entropy =     -482.63727960  energy(sigma->0) =     -482.62586968


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.76: real time    5.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.84: real time    7.01

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) : 0.1937802E-04  (-0.1622829E-04)
 number of electron     312.0020666 magnetization 
 augmentation part       51.5855942 magnetization 

 Broyden mixing:
  rms(total) = 0.17239E-02    rms(broyden)= 0.17229E-02
  rms(prec ) = 0.20957E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3751
  2.1938  0.9657  0.9657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.57103661
  -Hartree energ DENC   =    -10132.19927713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32418804
  PAW double counting   =     28140.26260802   -28901.40397859
  entropy T*S    EENTRO =         0.01711099
  eigenvalues    EBANDS =     -2544.43895854
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62014534 eV

  energy without entropy =     -482.63725633  energy(sigma->0) =     -482.62584901


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.41: real time    6.41
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.48: real time    6.50

 eigenvalue-minimisations  :  5520
 total energy-change (2. order) : 0.2588930E-05  (-0.2598686E-05)
 number of electron     312.0020666 magnetization 
 augmentation part       51.5857550 magnetization 

 Broyden mixing:
  rms(total) = 0.83760E-03    rms(broyden)= 0.83698E-03
  rms(prec ) = 0.98919E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3674
  2.2817  0.9130  0.9130  1.3619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.57103661
  -Hartree energ DENC   =    -10132.20007202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32416554
  PAW double counting   =     28139.62704606   -28900.76463588
  entropy T*S    EENTRO =         0.01711466
  eigenvalues    EBANDS =     -2544.44192298
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62014275 eV

  energy without entropy =     -482.63725742  energy(sigma->0) =     -482.62584764


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.76: real time    5.77
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.80: real time    5.81

 eigenvalue-minimisations  :  4872
 total energy-change (2. order) : 0.7691460E-07  (-0.7694936E-06)
 number of electron     312.0020666 magnetization 
 augmentation part       51.5857550 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.57103661
  -Hartree energ DENC   =    -10132.21404115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32491607
  PAW double counting   =     28139.37968500   -28900.51933157
  entropy T*S    EENTRO =         0.01711479
  eigenvalues    EBANDS =     -2544.42664769
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62014268 eV

  energy without entropy =     -482.63725746  energy(sigma->0) =     -482.62584761


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8988
   2-  1s   -505.8685
   3-  1s   -505.8675
   4-  1s   -505.8679
   5-  1s   -506.0024
   6-  1s   -506.0257
   7-  1s   -506.0289
   8-  1s   -506.0264
   9-  1s   -506.0361
  10-  1s   -506.0315
  11-  1s   -506.0324
  12-  1s   -506.0297
  13-  1s   -506.1486
  14-  1s   -506.1459
  15-  1s   -506.1483
  16-  1s   -506.1454
  17-  1s   -505.9762
  18-  1s   -505.9773
  19-  1s   -505.9690
  20-  1s   -505.9716
  21-  1s   -505.9177
  22-  1s   -505.9221
  23-  1s   -505.9124
  24-  1s   -505.9123
  25-  1s   -267.2632
  26-  1s   -267.2565
  27-  1s   -267.2569
  28-  1s   -267.2564
  29-  1s   -267.3781
  30-  1s   -267.3735
  31-  1s   -267.3745
  32-  1s   -267.3726
  33-  1s   -267.2770
  34-  1s   -267.2790
  35-  1s   -267.2701
  36-  1s   -267.2720
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3090
  70-  1s   -378.3139
  71-  1s   -378.3153
  72-  1s   -378.3162
  73-  1s   -376.6115
  74-  1s   -376.6133
  75-  1s   -376.6145
  76-  1s   -376.6164
  77-  1s  -9518.5511  2s  -1151.9952  2p   -997.6455  3s   -123.5795  3p    -77.7768
     
  78-  1s  -9518.5426  2s  -1151.9867  2p   -997.6370  3s   -123.5712  3p    -77.7686
     
  79-  1s  -9518.5357  2s  -1151.9798  2p   -997.6301  3s   -123.5637  3p    -77.7611
     
  80-  1s  -9518.5400  2s  -1151.9841  2p   -997.6344  3s   -123.5688  3p    -77.7662
     

 E-fermi :  -0.6817     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0690      2.00000
      2     -22.0257      2.00000
      3     -21.9423      2.00000
      4     -21.9394      2.00000
      5     -21.8675      2.00000
      6     -21.8636      2.00000
      7     -21.8350      2.00000
      8     -21.8232      2.00000
      9     -21.8071      2.00000
     10     -21.7872      2.00000
     11     -21.7780      2.00000
     12     -21.7642      2.00000
     13     -20.0417      2.00000
     14     -20.0348      2.00000
     15     -20.0317      2.00000
     16     -20.0296      2.00000
     17     -19.8447      2.00000
     18     -19.7944      2.00000
     19     -19.6585      2.00000
     20     -19.6539      2.00000
     21     -19.5962      2.00000
     22     -19.5761      2.00000
     23     -19.5558      2.00000
     24     -19.5425      2.00000
     25     -19.5164      2.00000
     26     -19.4678      2.00000
     27     -19.4653      2.00000
     28     -19.4495      2.00000
     29     -14.4698      2.00000
     30     -14.4677      2.00000
     31     -14.4618      2.00000
     32     -14.4593      2.00000
     33      -9.9370      2.00000
     34      -9.8839      2.00000
     35      -9.8653      2.00000
     36      -9.8055      2.00000
     37      -9.7447      2.00000
     38      -9.6721      2.00000
     39      -9.5998      2.00000
     40      -9.5916      2.00000
     41      -9.2734      2.00000
     42      -9.1561      2.00000
     43      -9.1309      2.00000
     44      -9.0415      2.00000
     45      -8.5984      2.00000
     46      -8.5964      2.00000
     47      -8.5907      2.00000
     48      -8.5704      2.00000
     49      -8.5260      2.00000
     50      -8.5215      2.00000
     51      -8.2616      2.00000
     52      -8.2453      2.00000
     53      -8.2316      2.00000
     54      -8.2243      2.00000
     55      -7.8143      2.00000
     56      -7.6438      2.00000
     57      -7.6287      2.00000
     58      -7.6094      2.00000
     59      -7.5379      2.00000
     60      -7.4413      2.00000
     61      -7.4282      2.00000
     62      -7.4185      2.00000
     63      -7.3516      2.00000
     64      -7.3358      2.00000
     65      -7.1523      2.00000
     66      -7.1369      2.00000
     67      -7.1283      2.00000
     68      -7.0492      2.00000
     69      -6.8040      2.00000
     70      -6.7690      2.00000
     71      -6.7389      2.00000
     72      -6.7279      2.00000
     73      -6.6526      2.00000
     74      -6.5492      2.00000
     75      -6.4848      2.00000
     76      -6.3974      2.00000
     77      -6.2638      2.00000
     78      -6.2044      2.00000
     79      -6.1103      2.00000
     80      -6.0821      2.00000
     81      -6.0528      2.00000
     82      -5.9078      2.00000
     83      -5.7576      2.00000
     84      -5.7148      2.00000
     85      -5.6805      2.00000
     86      -5.5973      2.00000
     87      -5.5751      2.00000
     88      -5.5553      2.00000
     89      -5.4935      2.00000
     90      -5.4456      2.00000
     91      -5.4160      2.00000
     92      -5.3984      2.00000
     93      -5.3012      2.00000
     94      -5.2338      2.00000
     95      -5.1423      2.00000
     96      -5.0649      2.00000
     97      -4.9860      2.00000
     98      -4.9585      2.00000
     99      -4.8236      2.00000
    100      -4.7691      2.00000
    101      -4.7543      2.00000
    102      -4.6326      2.00000
    103      -4.5849      2.00000
    104      -4.5679      2.00000
    105      -4.5179      2.00000
    106      -4.4811      2.00000
    107      -4.4383      2.00000
    108      -4.4181      2.00000
    109      -4.2601      2.00000
    110      -4.2425      2.00000
    111      -4.2032      2.00000
    112      -4.1351      2.00000
    113      -4.0984      2.00000
    114      -3.8954      2.00000
    115      -3.7725      2.00000
    116      -3.7673      2.00000
    117      -3.7465      2.00000
    118      -3.3494      2.00000
    119      -2.9814      2.00000
    120      -2.8442      2.00000
    121      -2.8102      2.00000
    122      -2.7220      2.00000
    123      -2.6731      2.00000
    124      -2.6626      2.00000
    125      -2.5899      2.00000
    126      -2.5058      2.00000
    127      -2.4764      2.00000
    128      -2.4442      2.00000
    129      -2.3611      2.00000
    130      -2.3131      2.00000
    131      -2.2916      2.00000
    132      -2.2877      2.00000
    133      -2.2009      2.00000
    134      -2.1677      2.00000
    135      -2.1066      2.00000
    136      -2.0876      2.00000
    137      -2.0765      2.00000
    138      -2.0542      2.00000
    139      -1.8699      2.00000
    140      -1.8652      2.00000
    141      -1.8259      2.00000
    142      -1.6564      2.00000
    143      -1.6429      2.00000
    144      -1.6296      2.00000
    145      -1.3552      2.00000
    146      -1.3082      2.00000
    147      -1.3057      2.00000
    148      -1.2425      2.00000
    149      -1.2415      2.00000
    150      -1.2150      2.00000
    151      -1.1639      2.00000
    152      -1.0580      2.00000
    153      -1.0280      2.00001
    154      -0.8148      2.06792
    155      -0.7456      1.87312
    156      -0.6955      1.23113
    157       3.5918      0.00000
    158       3.6298      0.00000
    159       3.6895      0.00000
    160       3.7591      0.00000
    161       3.7792      0.00000
    162       3.8880      0.00000
    163       4.0225      0.00000
    164       4.0713      0.00000
    165       4.1113      0.00000
    166       4.1248      0.00000
    167       4.2084      0.00000
    168       4.3894      0.00000
    169       4.6200      0.00000
    170       5.1050      0.00000
    171       5.7016      0.00000
    172       5.8618      0.00000
    173       6.0742      0.00000
    174       6.1396      0.00000
    175       6.3195      0.00000
    176       6.3995      0.00000
    177       6.5797      0.00000
    178       6.5972      0.00000
    179       6.7165      0.00000
    180       6.7671      0.00000
    181       6.8686      0.00000
    182       7.1132      0.00000
    183       7.1320      0.00000
    184       7.4116      0.00000
    185       7.4696      0.00000
    186       7.6095      0.00000
    187       7.7306      0.00000
    188       7.7440      0.00000
    189       7.8678      0.00000
    190       7.9213      0.00000
    191       8.0119      0.00000
    192       8.2318      0.00000
    193       8.2328      0.00000
    194       8.2653      0.00000
    195       8.3172      0.00000
    196       8.4376      0.00000
    197       8.5591      0.00000
    198       8.7080      0.00000
    199       8.7362      0.00000
    200       8.7646      0.00000
    201       8.9245      0.00000
    202       9.0867      0.00000
    203       9.2607      0.00000
    204       9.2763      0.00000
    205       9.2807      0.00000
    206       9.3802      0.00000
    207       9.4439      0.00000
    208       9.5968      0.00000
    209       9.7452      0.00000
    210       9.7485      0.00000
    211       9.7600      0.00000
    212       9.9058      0.00000
    213       9.9981      0.00000
    214      10.1740      0.00000
    215      10.1797      0.00000
    216      10.1933      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0429      2.00000
      2     -22.0046      2.00000
      3     -21.9827      2.00000
      4     -21.9603      2.00000
      5     -21.8548      2.00000
      6     -21.8512      2.00000
      7     -21.8354      2.00000
      8     -21.8280      2.00000
      9     -21.8056      2.00000
     10     -21.7964      2.00000
     11     -21.7777      2.00000
     12     -21.7679      2.00000
     13     -20.0389      2.00000
     14     -20.0350      2.00000
     15     -20.0328      2.00000
     16     -20.0303      2.00000
     17     -19.8028      2.00000
     18     -19.7597      2.00000
     19     -19.7124      2.00000
     20     -19.6906      2.00000
     21     -19.5756      2.00000
     22     -19.5577      2.00000
     23     -19.5485      2.00000
     24     -19.5415      2.00000
     25     -19.5125      2.00000
     26     -19.4841      2.00000
     27     -19.4716      2.00000
     28     -19.4603      2.00000
     29     -14.4680      2.00000
     30     -14.4660      2.00000
     31     -14.4634      2.00000
     32     -14.4607      2.00000
     33      -9.9208      2.00000
     34      -9.8911      2.00000
     35      -9.8398      2.00000
     36      -9.8102      2.00000
     37      -9.7227      2.00000
     38      -9.6586      2.00000
     39      -9.6443      2.00000
     40      -9.6189      2.00000
     41      -9.2427      2.00000
     42      -9.1851      2.00000
     43      -9.0590      2.00000
     44      -9.0271      2.00000
     45      -8.6123      2.00000
     46      -8.6022      2.00000
     47      -8.5879      2.00000
     48      -8.5779      2.00000
     49      -8.4783      2.00000
     50      -8.4164      2.00000
     51      -8.2995      2.00000
     52      -8.2591      2.00000
     53      -8.2439      2.00000
     54      -8.1903      2.00000
     55      -8.1103      2.00000
     56      -7.9648      2.00000
     57      -7.5905      2.00000
     58      -7.5265      2.00000
     59      -7.4521      2.00000
     60      -7.4183      2.00000
     61      -7.4163      2.00000
     62      -7.3898      2.00000
     63      -7.3858      2.00000
     64      -7.3547      2.00000
     65      -7.1425      2.00000
     66      -7.1298      2.00000
     67      -7.0795      2.00000
     68      -7.0576      2.00000
     69      -6.7830      2.00000
     70      -6.7296      2.00000
     71      -6.6834      2.00000
     72      -6.6350      2.00000
     73      -6.5891      2.00000
     74      -6.5625      2.00000
     75      -6.4218      2.00000
     76      -6.3949      2.00000
     77      -6.3022      2.00000
     78      -6.2453      2.00000
     79      -6.2116      2.00000
     80      -6.1378      2.00000
     81      -5.9825      2.00000
     82      -5.8487      2.00000
     83      -5.8422      2.00000
     84      -5.7270      2.00000
     85      -5.6891      2.00000
     86      -5.6156      2.00000
     87      -5.5822      2.00000
     88      -5.5562      2.00000
     89      -5.5069      2.00000
     90      -5.4885      2.00000
     91      -5.4261      2.00000
     92      -5.4143      2.00000
     93      -5.1946      2.00000
     94      -5.1602      2.00000
     95      -5.1473      2.00000
     96      -5.0739      2.00000
     97      -4.8653      2.00000
     98      -4.8100      2.00000
     99      -4.7845      2.00000
    100      -4.6896      2.00000
    101      -4.6790      2.00000
    102      -4.6263      2.00000
    103      -4.6226      2.00000
    104      -4.5684      2.00000
    105      -4.5642      2.00000
    106      -4.5104      2.00000
    107      -4.4942      2.00000
    108      -4.4365      2.00000
    109      -4.2505      2.00000
    110      -4.2282      2.00000
    111      -4.1588      2.00000
    112      -4.1433      2.00000
    113      -4.1027      2.00000
    114      -4.0452      2.00000
    115      -4.0235      2.00000
    116      -3.9776      2.00000
    117      -3.6298      2.00000
    118      -3.2878      2.00000
    119      -3.2699      2.00000
    120      -3.1065      2.00000
    121      -2.6460      2.00000
    122      -2.6425      2.00000
    123      -2.5926      2.00000
    124      -2.5392      2.00000
    125      -2.4778      2.00000
    126      -2.4315      2.00000
    127      -2.4011      2.00000
    128      -2.3954      2.00000
    129      -2.3090      2.00000
    130      -2.2708      2.00000
    131      -2.2400      2.00000
    132      -2.2004      2.00000
    133      -2.1955      2.00000
    134      -2.1646      2.00000
    135      -2.1423      2.00000
    136      -2.1204      2.00000
    137      -2.0762      2.00000
    138      -2.0118      2.00000
    139      -1.9741      2.00000
    140      -1.8620      2.00000
    141      -1.8541      2.00000
    142      -1.7269      2.00000
    143      -1.6653      2.00000
    144      -1.6601      2.00000
    145      -1.3662      2.00000
    146      -1.2943      2.00000
    147      -1.2875      2.00000
    148      -1.2705      2.00000
    149      -1.1895      2.00000
    150      -1.1791      2.00000
    151      -1.0918      2.00000
    152      -1.0379      2.00001
    153      -0.9930      2.00010
    154      -0.9054      2.00691
    155      -0.8497      2.03888
    156      -0.8214      2.06378
    157       3.6009      0.00000
    158       3.6711      0.00000
    159       3.7472      0.00000
    160       3.8119      0.00000
    161       3.8444      0.00000
    162       3.8706      0.00000
    163       3.9486      0.00000
    164       3.9847      0.00000
    165       4.0903      0.00000
    166       4.1500      0.00000
    167       4.2178      0.00000
    168       4.3315      0.00000
    169       4.8238      0.00000
    170       5.2868      0.00000
    171       5.2956      0.00000
    172       5.6494      0.00000
    173       6.0302      0.00000
    174       6.0933      0.00000
    175       6.2624      0.00000
    176       6.3029      0.00000
    177       6.5859      0.00000
    178       6.6041      0.00000
    179       6.7469      0.00000
    180       6.8550      0.00000
    181       6.9330      0.00000
    182       7.0520      0.00000
    183       7.1404      0.00000
    184       7.2963      0.00000
    185       7.4436      0.00000
    186       7.5854      0.00000
    187       7.6266      0.00000
    188       7.8734      0.00000
    189       7.9657      0.00000
    190       7.9954      0.00000
    191       8.1637      0.00000
    192       8.1977      0.00000
    193       8.3451      0.00000
    194       8.4215      0.00000
    195       8.4654      0.00000
    196       8.5286      0.00000
    197       8.6287      0.00000
    198       8.7019      0.00000
    199       8.7918      0.00000
    200       8.9026      0.00000
    201       9.0022      0.00000
    202       9.1243      0.00000
    203       9.1624      0.00000
    204       9.2232      0.00000
    205       9.2470      0.00000
    206       9.2988      0.00000
    207       9.3250      0.00000
    208       9.5389      0.00000
    209       9.6537      0.00000
    210       9.7178      0.00000
    211       9.9644      0.00000
    212      10.0227      0.00000
    213      10.0682      0.00000
    214      10.0990      0.00000
    215      10.1434      0.00000
    216      10.1613      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0388      2.00000
      2     -22.0119      2.00000
      3     -21.9337      2.00000
      4     -21.9306      2.00000
      5     -21.8980      2.00000
      6     -21.8907      2.00000
      7     -21.8298      2.00000
      8     -21.8232      2.00000
      9     -21.8062      2.00000
     10     -21.7956      2.00000
     11     -21.7826      2.00000
     12     -21.7705      2.00000
     13     -20.0369      2.00000
     14     -20.0336      2.00000
     15     -20.0318      2.00000
     16     -20.0296      2.00000
     17     -19.8126      2.00000
     18     -19.7782      2.00000
     19     -19.6536      2.00000
     20     -19.6465      2.00000
     21     -19.6359      2.00000
     22     -19.6281      2.00000
     23     -19.5354      2.00000
     24     -19.5292      2.00000
     25     -19.4967      2.00000
     26     -19.4758      2.00000
     27     -19.4708      2.00000
     28     -19.4563      2.00000
     29     -14.4678      2.00000
     30     -14.4661      2.00000
     31     -14.4632      2.00000
     32     -14.4607      2.00000
     33      -9.8452      2.00000
     34      -9.7949      2.00000
     35      -9.7751      2.00000
     36      -9.7068      2.00000
     37      -9.6779      2.00000
     38      -9.6388      2.00000
     39      -9.5739      2.00000
     40      -9.5285      2.00000
     41      -9.4260      2.00000
     42      -9.2932      2.00000
     43      -9.2483      2.00000
     44      -9.2068      2.00000
     45      -8.7073      2.00000
     46      -8.6958      2.00000
     47      -8.5784      2.00000
     48      -8.5747      2.00000
     49      -8.4458      2.00000
     50      -8.4286      2.00000
     51      -8.2634      2.00000
     52      -8.2577      2.00000
     53      -8.2119      2.00000
     54      -8.1836      2.00000
     55      -8.0539      2.00000
     56      -7.9370      2.00000
     57      -7.5541      2.00000
     58      -7.5177      2.00000
     59      -7.4878      2.00000
     60      -7.4610      2.00000
     61      -7.4226      2.00000
     62      -7.3791      2.00000
     63      -7.3582      2.00000
     64      -7.3418      2.00000
     65      -7.1018      2.00000
     66      -7.0987      2.00000
     67      -7.0735      2.00000
     68      -7.0377      2.00000
     69      -6.7303      2.00000
     70      -6.6744      2.00000
     71      -6.6695      2.00000
     72      -6.6209      2.00000
     73      -6.5950      2.00000
     74      -6.5827      2.00000
     75      -6.4889      2.00000
     76      -6.4862      2.00000
     77      -6.3031      2.00000
     78      -6.2992      2.00000
     79      -6.2249      2.00000
     80      -6.2159      2.00000
     81      -6.0016      2.00000
     82      -5.9207      2.00000
     83      -5.7763      2.00000
     84      -5.7509      2.00000
     85      -5.6535      2.00000
     86      -5.5918      2.00000
     87      -5.5789      2.00000
     88      -5.5467      2.00000
     89      -5.5096      2.00000
     90      -5.4602      2.00000
     91      -5.4075      2.00000
     92      -5.3690      2.00000
     93      -5.2120      2.00000
     94      -5.1961      2.00000
     95      -5.0991      2.00000
     96      -5.0965      2.00000
     97      -4.8518      2.00000
     98      -4.8293      2.00000
     99      -4.7708      2.00000
    100      -4.7224      2.00000
    101      -4.6753      2.00000
    102      -4.6618      2.00000
    103      -4.6122      2.00000
    104      -4.5600      2.00000
    105      -4.5475      2.00000
    106      -4.5114      2.00000
    107      -4.4850      2.00000
    108      -4.4481      2.00000
    109      -4.2609      2.00000
    110      -4.2401      2.00000
    111      -4.2065      2.00000
    112      -4.2009      2.00000
    113      -4.1600      2.00000
    114      -4.0597      2.00000
    115      -4.0578      2.00000
    116      -4.0017      2.00000
    117      -3.4911      2.00000
    118      -3.2118      2.00000
    119      -3.0647      2.00000
    120      -2.9928      2.00000
    121      -2.6184      2.00000
    122      -2.6126      2.00000
    123      -2.5424      2.00000
    124      -2.5338      2.00000
    125      -2.4464      2.00000
    126      -2.4229      2.00000
    127      -2.4077      2.00000
    128      -2.3034      2.00000
    129      -2.3019      2.00000
    130      -2.2633      2.00000
    131      -2.2486      2.00000
    132      -2.1935      2.00000
    133      -2.1831      2.00000
    134      -2.1641      2.00000
    135      -2.1178      2.00000
    136      -2.1050      2.00000
    137      -2.0182      2.00000
    138      -2.0152      2.00000
    139      -1.9471      2.00000
    140      -1.9211      2.00000
    141      -1.8362      2.00000
    142      -1.8184      2.00000
    143      -1.7764      2.00000
    144      -1.7229      2.00000
    145      -1.4761      2.00000
    146      -1.4472      2.00000
    147      -1.2774      2.00000
    148      -1.2663      2.00000
    149      -1.1807      2.00000
    150      -1.1444      2.00000
    151      -1.0640      2.00000
    152      -1.0280      2.00001
    153      -1.0065      2.00004
    154      -0.8847      2.01447
    155      -0.8628      2.02799
    156      -0.8222      2.06319
    157       3.5474      0.00000
    158       3.5712      0.00000
    159       3.7191      0.00000
    160       3.7560      0.00000
    161       3.7983      0.00000
    162       3.8602      0.00000
    163       3.9224      0.00000
    164       3.9581      0.00000
    165       4.1956      0.00000
    166       4.2046      0.00000
    167       4.2851      0.00000
    168       4.3664      0.00000
    169       4.9114      0.00000
    170       5.3500      0.00000
    171       5.5841      0.00000
    172       5.7688      0.00000
    173       6.0294      0.00000
    174       6.1444      0.00000
    175       6.1575      0.00000
    176       6.3172      0.00000
    177       6.3364      0.00000
    178       6.4110      0.00000
    179       6.5735      0.00000
    180       6.7110      0.00000
    181       6.9497      0.00000
    182       6.9770      0.00000
    183       7.1228      0.00000
    184       7.1967      0.00000
    185       7.6631      0.00000
    186       7.6812      0.00000
    187       7.8115      0.00000
    188       7.9222      0.00000
    189       7.9340      0.00000
    190       8.0569      0.00000
    191       8.0923      0.00000
    192       8.1274      0.00000
    193       8.2227      0.00000
    194       8.2396      0.00000
    195       8.3939      0.00000
    196       8.5068      0.00000
    197       8.5418      0.00000
    198       8.6671      0.00000
    199       8.8134      0.00000
    200       8.8983      0.00000
    201       8.9010      0.00000
    202       9.0846      0.00000
    203       9.1824      0.00000
    204       9.2048      0.00000
    205       9.2548      0.00000
    206       9.4725      0.00000
    207       9.5555      0.00000
    208       9.6831      0.00000
    209       9.7508      0.00000
    210       9.8049      0.00000
    211       9.8851      0.00000
    212       9.9233      0.00000
    213       9.9907      0.00000
    214      10.0897      0.00000
    215      10.1252      0.00000
    216      10.2173      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9524      2.00000
      5     -21.8771      2.00000
      6     -21.8723      2.00000
      7     -21.8425      2.00000
      8     -21.8334      2.00000
      9     -21.8108      2.00000
     10     -21.7976      2.00000
     11     -21.7799      2.00000
     12     -21.7740      2.00000
     13     -20.0358      2.00000
     14     -20.0339      2.00000
     15     -20.0319      2.00000
     16     -20.0296      2.00000
     17     -19.7782      2.00000
     18     -19.7493      2.00000
     19     -19.6990      2.00000
     20     -19.6822      2.00000
     21     -19.6019      2.00000
     22     -19.5961      2.00000
     23     -19.5472      2.00000
     24     -19.5422      2.00000
     25     -19.5053      2.00000
     26     -19.4928      2.00000
     27     -19.4637      2.00000
     28     -19.4576      2.00000
     29     -14.4670      2.00000
     30     -14.4653      2.00000
     31     -14.4638      2.00000
     32     -14.4611      2.00000
     33      -9.8356      2.00000
     34      -9.8051      2.00000
     35      -9.7559      2.00000
     36      -9.7178      2.00000
     37      -9.6408      2.00000
     38      -9.6273      2.00000
     39      -9.5848      2.00000
     40      -9.5627      2.00000
     41      -9.3896      2.00000
     42      -9.3005      2.00000
     43      -9.2679      2.00000
     44      -9.2233      2.00000
     45      -8.7194      2.00000
     46      -8.7037      2.00000
     47      -8.5856      2.00000
     48      -8.5751      2.00000
     49      -8.4111      2.00000
     50      -8.3600      2.00000
     51      -8.3015      2.00000
     52      -8.2764      2.00000
     53      -8.2106      2.00000
     54      -8.1342      2.00000
     55      -8.1139      2.00000
     56      -7.9861      2.00000
     57      -7.5391      2.00000
     58      -7.5187      2.00000
     59      -7.4912      2.00000
     60      -7.4687      2.00000
     61      -7.3976      2.00000
     62      -7.3759      2.00000
     63      -7.3631      2.00000
     64      -7.3438      2.00000
     65      -7.0977      2.00000
     66      -7.0905      2.00000
     67      -7.0764      2.00000
     68      -7.0473      2.00000
     69      -6.7511      2.00000
     70      -6.6892      2.00000
     71      -6.6787      2.00000
     72      -6.6439      2.00000
     73      -6.5727      2.00000
     74      -6.5535      2.00000
     75      -6.4742      2.00000
     76      -6.4299      2.00000
     77      -6.3187      2.00000
     78      -6.3067      2.00000
     79      -6.2439      2.00000
     80      -6.2022      2.00000
     81      -5.9883      2.00000
     82      -5.9262      2.00000
     83      -5.8116      2.00000
     84      -5.7772      2.00000
     85      -5.6398      2.00000
     86      -5.6077      2.00000
     87      -5.5734      2.00000
     88      -5.5398      2.00000
     89      -5.5030      2.00000
     90      -5.4820      2.00000
     91      -5.4139      2.00000
     92      -5.3616      2.00000
     93      -5.2225      2.00000
     94      -5.1629      2.00000
     95      -5.1190      2.00000
     96      -5.1049      2.00000
     97      -4.8879      2.00000
     98      -4.8295      2.00000
     99      -4.7741      2.00000
    100      -4.7386      2.00000
    101      -4.6955      2.00000
    102      -4.6683      2.00000
    103      -4.6262      2.00000
    104      -4.6119      2.00000
    105      -4.5816      2.00000
    106      -4.5129      2.00000
    107      -4.4622      2.00000
    108      -4.4257      2.00000
    109      -4.2647      2.00000
    110      -4.2469      2.00000
    111      -4.2407      2.00000
    112      -4.2156      2.00000
    113      -4.1162      2.00000
    114      -4.0409      2.00000
    115      -4.0106      2.00000
    116      -3.8809      2.00000
    117      -3.3344      2.00000
    118      -3.1297      2.00000
    119      -2.9352      2.00000
    120      -2.8806      2.00000
    121      -2.8038      2.00000
    122      -2.7635      2.00000
    123      -2.6235      2.00000
    124      -2.5358      2.00000
    125      -2.4780      2.00000
    126      -2.4229      2.00000
    127      -2.3659      2.00000
    128      -2.3331      2.00000
    129      -2.2978      2.00000
    130      -2.2734      2.00000
    131      -2.2423      2.00000
    132      -2.2115      2.00000
    133      -2.1733      2.00000
    134      -2.1120      2.00000
    135      -2.0813      2.00000
    136      -2.0475      2.00000
    137      -2.0127      2.00000
    138      -1.9913      2.00000
    139      -1.9621      2.00000
    140      -1.9267      2.00000
    141      -1.8641      2.00000
    142      -1.8016      2.00000
    143      -1.7541      2.00000
    144      -1.7397      2.00000
    145      -1.4828      2.00000
    146      -1.4477      2.00000
    147      -1.3485      2.00000
    148      -1.2874      2.00000
    149      -1.2337      2.00000
    150      -1.1703      2.00000
    151      -1.1364      2.00000
    152      -1.1038      2.00000
    153      -0.9526      2.00087
    154      -0.8921      2.01126
    155      -0.8311      2.05583
    156      -0.7740      2.03047
    157       3.5923      0.00000
    158       3.6392      0.00000
    159       3.7021      0.00000
    160       3.7575      0.00000
    161       3.8216      0.00000
    162       3.8751      0.00000
    163       3.9038      0.00000
    164       3.9473      0.00000
    165       4.1303      0.00000
    166       4.2095      0.00000
    167       4.2590      0.00000
    168       4.3309      0.00000
    169       5.0683      0.00000
    170       5.4360      0.00000
    171       5.5033      0.00000
    172       5.7124      0.00000
    173       5.8479      0.00000
    174       5.9917      0.00000
    175       6.0469      0.00000
    176       6.1671      0.00000
    177       6.3453      0.00000
    178       6.3972      0.00000
    179       6.4617      0.00000
    180       6.6044      0.00000
    181       7.0564      0.00000
    182       7.1064      0.00000
    183       7.2681      0.00000
    184       7.3408      0.00000
    185       7.6655      0.00000
    186       7.7637      0.00000
    187       7.8535      0.00000
    188       7.9519      0.00000
    189       8.0368      0.00000
    190       8.0697      0.00000
    191       8.1417      0.00000
    192       8.2219      0.00000
    193       8.3414      0.00000
    194       8.3695      0.00000
    195       8.4294      0.00000
    196       8.4792      0.00000
    197       8.6139      0.00000
    198       8.6647      0.00000
    199       8.8260      0.00000
    200       8.9436      0.00000
    201       9.0524      0.00000
    202       9.1145      0.00000
    203       9.1695      0.00000
    204       9.2756      0.00000
    205       9.3052      0.00000
    206       9.4121      0.00000
    207       9.5106      0.00000
    208       9.5725      0.00000
    209       9.6608      0.00000
    210       9.7471      0.00000
    211       9.8158      0.00000
    212       9.9017      0.00000
    213       9.9872      0.00000
    214      10.0332      0.00000
    215      10.1096      0.00000
    216      10.1514      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0429      2.00000
      2     -22.0046      2.00000
      3     -21.9827      2.00000
      4     -21.9604      2.00000
      5     -21.8554      2.00000
      6     -21.8507      2.00000
      7     -21.8349      2.00000
      8     -21.8286      2.00000
      9     -21.8058      2.00000
     10     -21.7958      2.00000
     11     -21.7781      2.00000
     12     -21.7678      2.00000
     13     -20.0390      2.00000
     14     -20.0349      2.00000
     15     -20.0327      2.00000
     16     -20.0304      2.00000
     17     -19.8029      2.00000
     18     -19.7597      2.00000
     19     -19.7124      2.00000
     20     -19.6906      2.00000
     21     -19.5757      2.00000
     22     -19.5575      2.00000
     23     -19.5489      2.00000
     24     -19.5412      2.00000
     25     -19.5125      2.00000
     26     -19.4843      2.00000
     27     -19.4715      2.00000
     28     -19.4603      2.00000
     29     -14.4680      2.00000
     30     -14.4660      2.00000
     31     -14.4634      2.00000
     32     -14.4607      2.00000
     33      -9.9208      2.00000
     34      -9.8912      2.00000
     35      -9.8397      2.00000
     36      -9.8102      2.00000
     37      -9.7228      2.00000
     38      -9.6585      2.00000
     39      -9.6450      2.00000
     40      -9.6183      2.00000
     41      -9.2430      2.00000
     42      -9.1846      2.00000
     43      -9.0596      2.00000
     44      -9.0267      2.00000
     45      -8.6117      2.00000
     46      -8.6026      2.00000
     47      -8.5885      2.00000
     48      -8.5776      2.00000
     49      -8.4778      2.00000
     50      -8.4173      2.00000
     51      -8.3000      2.00000
     52      -8.2583      2.00000
     53      -8.2423      2.00000
     54      -8.1913      2.00000
     55      -8.1108      2.00000
     56      -7.9646      2.00000
     57      -7.5903      2.00000
     58      -7.5273      2.00000
     59      -7.4513      2.00000
     60      -7.4188      2.00000
     61      -7.4160      2.00000
     62      -7.3906      2.00000
     63      -7.3855      2.00000
     64      -7.3540      2.00000
     65      -7.1427      2.00000
     66      -7.1296      2.00000
     67      -7.0798      2.00000
     68      -7.0572      2.00000
     69      -6.7833      2.00000
     70      -6.7293      2.00000
     71      -6.6832      2.00000
     72      -6.6366      2.00000
     73      -6.5876      2.00000
     74      -6.5628      2.00000
     75      -6.4216      2.00000
     76      -6.3933      2.00000
     77      -6.3054      2.00000
     78      -6.2439      2.00000
     79      -6.2120      2.00000
     80      -6.1373      2.00000
     81      -5.9822      2.00000
     82      -5.8490      2.00000
     83      -5.8426      2.00000
     84      -5.7268      2.00000
     85      -5.6894      2.00000
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     88      -5.5561      2.00000
     89      -5.5061      2.00000
     90      -5.4900      2.00000
     91      -5.4267      2.00000
     92      -5.4134      2.00000
     93      -5.1942      2.00000
     94      -5.1608      2.00000
     95      -5.1478      2.00000
     96      -5.0733      2.00000
     97      -4.8638      2.00000
     98      -4.8115      2.00000
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    110      -4.2288      2.00000
    111      -4.1592      2.00000
    112      -4.1430      2.00000
    113      -4.1027      2.00000
    114      -4.0443      2.00000
    115      -4.0241      2.00000
    116      -3.9776      2.00000
    117      -3.6296      2.00000
    118      -3.2881      2.00000
    119      -3.2702      2.00000
    120      -3.1063      2.00000
    121      -2.6452      2.00000
    122      -2.6422      2.00000
    123      -2.5917      2.00000
    124      -2.5406      2.00000
    125      -2.4785      2.00000
    126      -2.4327      2.00000
    127      -2.3998      2.00000
    128      -2.3967      2.00000
    129      -2.3094      2.00000
    130      -2.2708      2.00000
    131      -2.2408      2.00000
    132      -2.1992      2.00000
    133      -2.1930      2.00000
    134      -2.1641      2.00000
    135      -2.1445      2.00000
    136      -2.1178      2.00000
    137      -2.0754      2.00000
    138      -2.0133      2.00000
    139      -1.9759      2.00000
    140      -1.8605      2.00000
    141      -1.8548      2.00000
    142      -1.7287      2.00000
    143      -1.6653      2.00000
    144      -1.6587      2.00000
    145      -1.3662      2.00000
    146      -1.2944      2.00000
    147      -1.2862      2.00000
    148      -1.2714      2.00000
    149      -1.1889      2.00000
    150      -1.1796      2.00000
    151      -1.0920      2.00000
    152      -1.0393      2.00001
    153      -0.9920      2.00010
    154      -0.9044      2.00718
    155      -0.8503      2.03832
    156      -0.8215      2.06370
    157       3.6005      0.00000
    158       3.6713      0.00000
    159       3.7478      0.00000
    160       3.8125      0.00000
    161       3.8436      0.00000
    162       3.8703      0.00000
    163       3.9489      0.00000
    164       3.9842      0.00000
    165       4.0902      0.00000
    166       4.1504      0.00000
    167       4.2181      0.00000
    168       4.3313      0.00000
    169       4.8239      0.00000
    170       5.2867      0.00000
    171       5.2953      0.00000
    172       5.6500      0.00000
    173       6.0301      0.00000
    174       6.0922      0.00000
    175       6.2628      0.00000
    176       6.3037      0.00000
    177       6.5867      0.00000
    178       6.6039      0.00000
    179       6.7464      0.00000
    180       6.8552      0.00000
    181       6.9324      0.00000
    182       7.0514      0.00000
    183       7.1398      0.00000
    184       7.2970      0.00000
    185       7.4435      0.00000
    186       7.5848      0.00000
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    189       7.9658      0.00000
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    194       8.4217      0.00000
    195       8.4658      0.00000
    196       8.5291      0.00000
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    198       8.7010      0.00000
    199       8.7921      0.00000
    200       8.9031      0.00000
    201       9.0022      0.00000
    202       9.1238      0.00000
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    204       9.2244      0.00000
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    206       9.2986      0.00000
    207       9.3247      0.00000
    208       9.5384      0.00000
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    210       9.7190      0.00000
    211       9.9647      0.00000
    212      10.0227      0.00000
    213      10.0685      0.00000
    214      10.0996      0.00000
    215      10.1435      0.00000
    216      10.1595      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0168      2.00000
      2     -21.9940      2.00000
      3     -21.9661      2.00000
      4     -21.9528      2.00000
      5     -21.8761      2.00000
      6     -21.8739      2.00000
      7     -21.8393      2.00000
      8     -21.8346      2.00000
      9     -21.8107      2.00000
     10     -21.7989      2.00000
     11     -21.7821      2.00000
     12     -21.7717      2.00000
     13     -20.0359      2.00000
     14     -20.0336      2.00000
     15     -20.0320      2.00000
     16     -20.0297      2.00000
     17     -19.7774      2.00000
     18     -19.7495      2.00000
     19     -19.6997      2.00000
     20     -19.6831      2.00000
     21     -19.6012      2.00000
     22     -19.5961      2.00000
     23     -19.5460      2.00000
     24     -19.5425      2.00000
     25     -19.5018      2.00000
     26     -19.4964      2.00000
     27     -19.4676      2.00000
     28     -19.4542      2.00000
     29     -14.4670      2.00000
     30     -14.4654      2.00000
     31     -14.4638      2.00000
     32     -14.4611      2.00000
     33      -9.8353      2.00000
     34      -9.8059      2.00000
     35      -9.7560      2.00000
     36      -9.7158      2.00000
     37      -9.6429      2.00000
     38      -9.6272      2.00000
     39      -9.5863      2.00000
     40      -9.5605      2.00000
     41      -9.3893      2.00000
     42      -9.3023      2.00000
     43      -9.2660      2.00000
     44      -9.2236      2.00000
     45      -8.7151      2.00000
     46      -8.7079      2.00000
     47      -8.5837      2.00000
     48      -8.5773      2.00000
     49      -8.4113      2.00000
     50      -8.3592      2.00000
     51      -8.3024      2.00000
     52      -8.2767      2.00000
     53      -8.2114      2.00000
     54      -8.1335      2.00000
     55      -8.1132      2.00000
     56      -7.9869      2.00000
     57      -7.5366      2.00000
     58      -7.5192      2.00000
     59      -7.4921      2.00000
     60      -7.4692      2.00000
     61      -7.3988      2.00000
     62      -7.3750      2.00000
     63      -7.3617      2.00000
     64      -7.3443      2.00000
     65      -7.0975      2.00000
     66      -7.0914      2.00000
     67      -7.0757      2.00000
     68      -7.0474      2.00000
     69      -6.7514      2.00000
     70      -6.6868      2.00000
     71      -6.6763      2.00000
     72      -6.6440      2.00000
     73      -6.5743      2.00000
     74      -6.5545      2.00000
     75      -6.4766      2.00000
     76      -6.4284      2.00000
     77      -6.3211      2.00000
     78      -6.3098      2.00000
     79      -6.2425      2.00000
     80      -6.1982      2.00000
     81      -5.9885      2.00000
     82      -5.9269      2.00000
     83      -5.8097      2.00000
     84      -5.7795      2.00000
     85      -5.6405      2.00000
     86      -5.6080      2.00000
     87      -5.5720      2.00000
     88      -5.5385      2.00000
     89      -5.5018      2.00000
     90      -5.4846      2.00000
     91      -5.4142      2.00000
     92      -5.3606      2.00000
     93      -5.2235      2.00000
     94      -5.1644      2.00000
     95      -5.1185      2.00000
     96      -5.1034      2.00000
     97      -4.8867      2.00000
     98      -4.8299      2.00000
     99      -4.7751      2.00000
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    116      -3.8817      2.00000
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    150      -1.1689      2.00000
    151      -1.1333      2.00000
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    153      -0.9563      2.00072
    154      -0.8898      2.01219
    155      -0.8298      2.05697
    156      -0.7741      2.03058
    157       3.5955      0.00000
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    175       6.0470      0.00000
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    184       7.3398      0.00000
    185       7.6648      0.00000
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    187       7.8543      0.00000
    188       7.9521      0.00000
    189       8.0377      0.00000
    190       8.0696      0.00000
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    192       8.2210      0.00000
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    203       9.1689      0.00000
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    205       9.3044      0.00000
    206       9.4130      0.00000
    207       9.5104      0.00000
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    209       9.6628      0.00000
    210       9.7466      0.00000
    211       9.8159      0.00000
    212       9.9004      0.00000
    213       9.9860      0.00000
    214      10.0347      0.00000
    215      10.1089      0.00000
    216      10.1530      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0387      2.00000
      2     -22.0120      2.00000
      3     -21.9336      2.00000
      4     -21.9306      2.00000
      5     -21.8984      2.00000
      6     -21.8905      2.00000
      7     -21.8291      2.00000
      8     -21.8236      2.00000
      9     -21.8046      2.00000
     10     -21.7966      2.00000
     11     -21.7849      2.00000
     12     -21.7690      2.00000
     13     -20.0369      2.00000
     14     -20.0334      2.00000
     15     -20.0321      2.00000
     16     -20.0295      2.00000
     17     -19.8126      2.00000
     18     -19.7782      2.00000
     19     -19.6537      2.00000
     20     -19.6463      2.00000
     21     -19.6358      2.00000
     22     -19.6281      2.00000
     23     -19.5353      2.00000
     24     -19.5295      2.00000
     25     -19.4966      2.00000
     26     -19.4757      2.00000
     27     -19.4709      2.00000
     28     -19.4563      2.00000
     29     -14.4678      2.00000
     30     -14.4661      2.00000
     31     -14.4632      2.00000
     32     -14.4607      2.00000
     33      -9.8452      2.00000
     34      -9.7950      2.00000
     35      -9.7753      2.00000
     36      -9.7058      2.00000
     37      -9.6781      2.00000
     38      -9.6392      2.00000
     39      -9.5747      2.00000
     40      -9.5281      2.00000
     41      -9.4247      2.00000
     42      -9.2949      2.00000
     43      -9.2489      2.00000
     44      -9.2055      2.00000
     45      -8.7072      2.00000
     46      -8.6964      2.00000
     47      -8.5787      2.00000
     48      -8.5738      2.00000
     49      -8.4453      2.00000
     50      -8.4286      2.00000
     51      -8.2640      2.00000
     52      -8.2578      2.00000
     53      -8.2115      2.00000
     54      -8.1841      2.00000
     55      -8.0532      2.00000
     56      -7.9376      2.00000
     57      -7.5536      2.00000
     58      -7.5181      2.00000
     59      -7.4882      2.00000
     60      -7.4613      2.00000
     61      -7.4224      2.00000
     62      -7.3784      2.00000
     63      -7.3583      2.00000
     64      -7.3416      2.00000
     65      -7.1015      2.00000
     66      -7.0989      2.00000
     67      -7.0730      2.00000
     68      -7.0383      2.00000
     69      -6.7306      2.00000
     70      -6.6744      2.00000
     71      -6.6685      2.00000
     72      -6.6219      2.00000
     73      -6.5942      2.00000
     74      -6.5835      2.00000
     75      -6.4891      2.00000
     76      -6.4857      2.00000
     77      -6.3039      2.00000
     78      -6.2989      2.00000
     79      -6.2246      2.00000
     80      -6.2159      2.00000
     81      -6.0017      2.00000
     82      -5.9201      2.00000
     83      -5.7774      2.00000
     84      -5.7503      2.00000
     85      -5.6536      2.00000
     86      -5.5918      2.00000
     87      -5.5794      2.00000
     88      -5.5458      2.00000
     89      -5.5093      2.00000
     90      -5.4559      2.00000
     91      -5.4111      2.00000
     92      -5.3700      2.00000
     93      -5.2120      2.00000
     94      -5.1966      2.00000
     95      -5.0993      2.00000
     96      -5.0963      2.00000
     97      -4.8504      2.00000
     98      -4.8304      2.00000
     99      -4.7701      2.00000
    100      -4.7226      2.00000
    101      -4.6759      2.00000
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    103      -4.6104      2.00000
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    105      -4.5471      2.00000
    106      -4.5113      2.00000
    107      -4.4841      2.00000
    108      -4.4482      2.00000
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    116      -4.0021      2.00000
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    124      -2.5338      2.00000
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    128      -2.3033      2.00000
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    134      -2.1655      2.00000
    135      -2.1171      2.00000
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    140      -1.9215      2.00000
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    156      -0.8212      2.06388
    157       3.5465      0.00000
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    160       3.7568      0.00000
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    206       9.4728      0.00000
    207       9.5555      0.00000
    208       9.6840      0.00000
    209       9.7509      0.00000
    210       9.8047      0.00000
    211       9.8853      0.00000
    212       9.9215      0.00000
    213       9.9917      0.00000
    214      10.0914      0.00000
    215      10.1247      0.00000
    216      10.2172      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0167      2.00000
      2     -21.9941      2.00000
      3     -21.9659      2.00000
      4     -21.9528      2.00000
      5     -21.8777      2.00000
      6     -21.8721      2.00000
      7     -21.8419      2.00000
      8     -21.8318      2.00000
      9     -21.8093      2.00000
     10     -21.8002      2.00000
     11     -21.7840      2.00000
     12     -21.7702      2.00000
     13     -20.0359      2.00000
     14     -20.0334      2.00000
     15     -20.0323      2.00000
     16     -20.0296      2.00000
     17     -19.7773      2.00000
     18     -19.7495      2.00000
     19     -19.6996      2.00000
     20     -19.6832      2.00000
     21     -19.6014      2.00000
     22     -19.5958      2.00000
     23     -19.5466      2.00000
     24     -19.5419      2.00000
     25     -19.5014      2.00000
     26     -19.4969      2.00000
     27     -19.4677      2.00000
     28     -19.4541      2.00000
     29     -14.4670      2.00000
     30     -14.4653      2.00000
     31     -14.4638      2.00000
     32     -14.4611      2.00000
     33      -9.8353      2.00000
     34      -9.8058      2.00000
     35      -9.7570      2.00000
     36      -9.7152      2.00000
     37      -9.6410      2.00000
     38      -9.6276      2.00000
     39      -9.5881      2.00000
     40      -9.5604      2.00000
     41      -9.3871      2.00000
     42      -9.3050      2.00000
     43      -9.2669      2.00000
     44      -9.2217      2.00000
     45      -8.7155      2.00000
     46      -8.7079      2.00000
     47      -8.5831      2.00000
     48      -8.5773      2.00000
     49      -8.4120      2.00000
     50      -8.3580      2.00000
     51      -8.3025      2.00000
     52      -8.2770      2.00000
     53      -8.2112      2.00000
     54      -8.1352      2.00000
     55      -8.1122      2.00000
     56      -7.9870      2.00000
     57      -7.5367      2.00000
     58      -7.5189      2.00000
     59      -7.4920      2.00000
     60      -7.4694      2.00000
     61      -7.3990      2.00000
     62      -7.3747      2.00000
     63      -7.3614      2.00000
     64      -7.3447      2.00000
     65      -7.0973      2.00000
     66      -7.0909      2.00000
     67      -7.0757      2.00000
     68      -7.0482      2.00000
     69      -6.7516      2.00000
     70      -6.6870      2.00000
     71      -6.6749      2.00000
     72      -6.6441      2.00000
     73      -6.5744      2.00000
     74      -6.5555      2.00000
     75      -6.4769      2.00000
     76      -6.4288      2.00000
     77      -6.3212      2.00000
     78      -6.3081      2.00000
     79      -6.2430      2.00000
     80      -6.1983      2.00000
     81      -5.9885      2.00000
     82      -5.9267      2.00000
     83      -5.8102      2.00000
     84      -5.7794      2.00000
     85      -5.6405      2.00000
     86      -5.6094      2.00000
     87      -5.5722      2.00000
     88      -5.5377      2.00000
     89      -5.5010      2.00000
     90      -5.4818      2.00000
     91      -5.4140      2.00000
     92      -5.3637      2.00000
     93      -5.2240      2.00000
     94      -5.1644      2.00000
     95      -5.1175      2.00000
     96      -5.1035      2.00000
     97      -4.8867      2.00000
     98      -4.8288      2.00000
     99      -4.7776      2.00000
    100      -4.7368      2.00000
    101      -4.6955      2.00000
    102      -4.6698      2.00000
    103      -4.6238      2.00000
    104      -4.6124      2.00000
    105      -4.5833      2.00000
    106      -4.5125      2.00000
    107      -4.4620      2.00000
    108      -4.4246      2.00000
    109      -4.2663      2.00000
    110      -4.2485      2.00000
    111      -4.2400      2.00000
    112      -4.2158      2.00000
    113      -4.1128      2.00000
    114      -4.0410      2.00000
    115      -4.0109      2.00000
    116      -3.8821      2.00000
    117      -3.3341      2.00000
    118      -3.1308      2.00000
    119      -2.9358      2.00000
    120      -2.8815      2.00000
    121      -2.8045      2.00000
    122      -2.7643      2.00000
    123      -2.6219      2.00000
    124      -2.5347      2.00000
    125      -2.4766      2.00000
    126      -2.4228      2.00000
    127      -2.3649      2.00000
    128      -2.3349      2.00000
    129      -2.2968      2.00000
    130      -2.2717      2.00000
    131      -2.2424      2.00000
    132      -2.2118      2.00000
    133      -2.1737      2.00000
    134      -2.1141      2.00000
    135      -2.0780      2.00000
    136      -2.0470      2.00000
    137      -2.0134      2.00000
    138      -1.9898      2.00000
    139      -1.9598      2.00000
    140      -1.9310      2.00000
    141      -1.8622      2.00000
    142      -1.8016      2.00000
    143      -1.7549      2.00000
    144      -1.7412      2.00000
    145      -1.4821      2.00000
    146      -1.4482      2.00000
    147      -1.3500      2.00000
    148      -1.2899      2.00000
    149      -1.2341      2.00000
    150      -1.1695      2.00000
    151      -1.1330      2.00000
    152      -1.1044      2.00000
    153      -0.9569      2.00070
    154      -0.8900      2.01212
    155      -0.8299      2.05690
    156      -0.7738      2.02965
    157       3.5950      0.00000
    158       3.6372      0.00000
    159       3.6981      0.00000
    160       3.7600      0.00000
    161       3.8257      0.00000
    162       3.8720      0.00000
    163       3.9037      0.00000
    164       3.9464      0.00000
    165       4.1284      0.00000
    166       4.2132      0.00000
    167       4.2615      0.00000
    168       4.3273      0.00000
    169       5.0683      0.00000
    170       5.4348      0.00000
    171       5.5045      0.00000
    172       5.7128      0.00000
    173       5.8477      0.00000
    174       5.9919      0.00000
    175       6.0474      0.00000
    176       6.1664      0.00000
    177       6.3458      0.00000
    178       6.3967      0.00000
    179       6.4612      0.00000
    180       6.6044      0.00000
    181       7.0574      0.00000
    182       7.1063      0.00000
    183       7.2680      0.00000
    184       7.3403      0.00000
    185       7.6657      0.00000
    186       7.7635      0.00000
    187       7.8547      0.00000
    188       7.9513      0.00000
    189       8.0369      0.00000
    190       8.0696      0.00000
    191       8.1408      0.00000
    192       8.2214      0.00000
    193       8.3418      0.00000
    194       8.3692      0.00000
    195       8.4290      0.00000
    196       8.4797      0.00000
    197       8.6131      0.00000
    198       8.6659      0.00000
    199       8.8275      0.00000
    200       8.9430      0.00000
    201       9.0515      0.00000
    202       9.1144      0.00000
    203       9.1685      0.00000
    204       9.2760      0.00000
    205       9.3045      0.00000
    206       9.4131      0.00000
    207       9.5112      0.00000
    208       9.5719      0.00000
    209       9.6642      0.00000
    210       9.7473      0.00000
    211       9.8154      0.00000
    212       9.9013      0.00000
    213       9.9870      0.00000
    214      10.0330      0.00000
    215      10.1102      0.00000
    216      10.1505      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9524      2.00000
      5     -21.8758      2.00000
      6     -21.8742      2.00000
      7     -21.8411      2.00000
      8     -21.8339      2.00000
      9     -21.8098      2.00000
     10     -21.7989      2.00000
     11     -21.7811      2.00000
     12     -21.7727      2.00000
     13     -20.0359      2.00000
     14     -20.0336      2.00000
     15     -20.0321      2.00000
     16     -20.0296      2.00000
     17     -19.7782      2.00000
     18     -19.7493      2.00000
     19     -19.6990      2.00000
     20     -19.6821      2.00000
     21     -19.6017      2.00000
     22     -19.5965      2.00000
     23     -19.5463      2.00000
     24     -19.5429      2.00000
     25     -19.5053      2.00000
     26     -19.4929      2.00000
     27     -19.4637      2.00000
     28     -19.4576      2.00000
     29     -14.4670      2.00000
     30     -14.4653      2.00000
     31     -14.4638      2.00000
     32     -14.4611      2.00000
     33      -9.8354      2.00000
     34      -9.8054      2.00000
     35      -9.7566      2.00000
     36      -9.7160      2.00000
     37      -9.6423      2.00000
     38      -9.6267      2.00000
     39      -9.5864      2.00000
     40      -9.5614      2.00000
     41      -9.3876      2.00000
     42      -9.3021      2.00000
     43      -9.2703      2.00000
     44      -9.2210      2.00000
     45      -8.7194      2.00000
     46      -8.7040      2.00000
     47      -8.5857      2.00000
     48      -8.5748      2.00000
     49      -8.4107      2.00000
     50      -8.3606      2.00000
     51      -8.3016      2.00000
     52      -8.2764      2.00000
     53      -8.2087      2.00000
     54      -8.1368      2.00000
     55      -8.1128      2.00000
     56      -7.9862      2.00000
     57      -7.5389      2.00000
     58      -7.5194      2.00000
     59      -7.4924      2.00000
     60      -7.4673      2.00000
     61      -7.3980      2.00000
     62      -7.3750      2.00000
     63      -7.3635      2.00000
     64      -7.3432      2.00000
     65      -7.0980      2.00000
     66      -7.0906      2.00000
     67      -7.0762      2.00000
     68      -7.0473      2.00000
     69      -6.7518      2.00000
     70      -6.6895      2.00000
     71      -6.6773      2.00000
     72      -6.6446      2.00000
     73      -6.5725      2.00000
     74      -6.5530      2.00000
     75      -6.4754      2.00000
     76      -6.4297      2.00000
     77      -6.3219      2.00000
     78      -6.3033      2.00000
     79      -6.2436      2.00000
     80      -6.2023      2.00000
     81      -5.9884      2.00000
     82      -5.9259      2.00000
     83      -5.8117      2.00000
     84      -5.7771      2.00000
     85      -5.6412      2.00000
     86      -5.6070      2.00000
     87      -5.5735      2.00000
     88      -5.5398      2.00000
     89      -5.5016      2.00000
     90      -5.4806      2.00000
     91      -5.4143      2.00000
     92      -5.3636      2.00000
     93      -5.2228      2.00000
     94      -5.1636      2.00000
     95      -5.1184      2.00000
     96      -5.1045      2.00000
     97      -4.8879      2.00000
     98      -4.8280      2.00000
     99      -4.7754      2.00000
    100      -4.7399      2.00000
    101      -4.6957      2.00000
    102      -4.6674      2.00000
    103      -4.6258      2.00000
    104      -4.6111      2.00000
    105      -4.5821      2.00000
    106      -4.5128      2.00000
    107      -4.4620      2.00000
    108      -4.4256      2.00000
    109      -4.2659      2.00000
    110      -4.2474      2.00000
    111      -4.2398      2.00000
    112      -4.2157      2.00000
    113      -4.1160      2.00000
    114      -4.0398      2.00000
    115      -4.0110      2.00000
    116      -3.8812      2.00000
    117      -3.3338      2.00000
    118      -3.1313      2.00000
    119      -2.9344      2.00000
    120      -2.8806      2.00000
    121      -2.8038      2.00000
    122      -2.7636      2.00000
    123      -2.6215      2.00000
    124      -2.5375      2.00000
    125      -2.4785      2.00000
    126      -2.4234      2.00000
    127      -2.3660      2.00000
    128      -2.3325      2.00000
    129      -2.2974      2.00000
    130      -2.2723      2.00000
    131      -2.2427      2.00000
    132      -2.2104      2.00000
    133      -2.1764      2.00000
    134      -2.1127      2.00000
    135      -2.0782      2.00000
    136      -2.0509      2.00000
    137      -2.0120      2.00000
    138      -1.9910      2.00000
    139      -1.9607      2.00000
    140      -1.9279      2.00000
    141      -1.8616      2.00000
    142      -1.8008      2.00000
    143      -1.7570      2.00000
    144      -1.7383      2.00000
    145      -1.4837      2.00000
    146      -1.4472      2.00000
    147      -1.3472      2.00000
    148      -1.2878      2.00000
    149      -1.2389      2.00000
    150      -1.1684      2.00000
    151      -1.1324      2.00000
    152      -1.1041      2.00000
    153      -0.9547      2.00078
    154      -0.8927      2.01102
    155      -0.8298      2.05694
    156      -0.7740      2.03051
    157       3.5915      0.00000
    158       3.6402      0.00000
    159       3.7017      0.00000
    160       3.7583      0.00000
    161       3.8216      0.00000
    162       3.8765      0.00000
    163       3.9038      0.00000
    164       3.9451      0.00000
    165       4.1265      0.00000
    166       4.2131      0.00000
    167       4.2631      0.00000
    168       4.3273      0.00000
    169       5.0681      0.00000
    170       5.4359      0.00000
    171       5.5041      0.00000
    172       5.7127      0.00000
    173       5.8477      0.00000
    174       5.9903      0.00000
    175       6.0478      0.00000
    176       6.1664      0.00000
    177       6.3461      0.00000
    178       6.3973      0.00000
    179       6.4611      0.00000
    180       6.6049      0.00000
    181       7.0566      0.00000
    182       7.1057      0.00000
    183       7.2685      0.00000
    184       7.3408      0.00000
    185       7.6647      0.00000
    186       7.7640      0.00000
    187       7.8538      0.00000
    188       7.9524      0.00000
    189       8.0367      0.00000
    190       8.0695      0.00000
    191       8.1414      0.00000
    192       8.2216      0.00000
    193       8.3414      0.00000
    194       8.3703      0.00000
    195       8.4305      0.00000
    196       8.4792      0.00000
    197       8.6131      0.00000
    198       8.6650      0.00000
    199       8.8264      0.00000
    200       8.9430      0.00000
    201       9.0526      0.00000
    202       9.1149      0.00000
    203       9.1681      0.00000
    204       9.2756      0.00000
    205       9.3043      0.00000
    206       9.4123      0.00000
    207       9.5111      0.00000
    208       9.5733      0.00000
    209       9.6618      0.00000
    210       9.7461      0.00000
    211       9.8156      0.00000
    212       9.9000      0.00000
    213       9.9890      0.00000
    214      10.0332      0.00000
    215      10.1103      0.00000
    216      10.1518      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.973 -15.850   0.102   0.037   0.030  -0.128  -0.046  -0.038
-15.850  19.389  -0.130  -0.047  -0.038   0.164   0.059   0.049
  0.102  -0.130  -9.520  -0.017  -0.070  11.637   0.022   0.093
  0.037  -0.047  -0.017  -9.416  -0.029   0.022  11.499   0.040
  0.030  -0.038  -0.070  -0.029  -9.411   0.093   0.040  11.492
 -0.128   0.164  11.637   0.022   0.093 -14.115  -0.029  -0.125
 -0.046   0.059   0.022  11.499   0.040  -0.029 -13.930  -0.054
 -0.038   0.049   0.093   0.040  11.492  -0.125  -0.054 -13.919
 total augmentation occupancy for first ion, spin component:           1
  2.769   0.473  -0.428  -0.140  -0.160  -0.188  -0.062  -0.068
  0.473   0.156  -0.371  -0.128  -0.122  -0.097  -0.032  -0.034
 -0.428  -0.371   2.473   0.167   0.185   0.437   0.059   0.120
 -0.140  -0.128   0.167   2.025  -0.016   0.059   0.217   0.028
 -0.160  -0.122   0.185  -0.016   2.198   0.120   0.028   0.253
 -0.188  -0.097   0.437   0.059   0.120   0.095   0.018   0.033
 -0.062  -0.032   0.059   0.217   0.028   0.018   0.032   0.006
 -0.068  -0.034   0.120   0.028   0.253   0.033   0.006   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.564   0.000   5.136
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.569   3.548   0.000   5.117
  6        1.570   3.555   0.000   5.125
  7        1.570   3.556   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.561   0.000   5.131
 18        1.570   3.561   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.132
 21        1.570   3.562   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.562   0.000   5.133
 25        0.874   1.704   0.000   2.578
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.632   0.045   0.000   0.677
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.663
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.946 131.259  39.663 249.868

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.54: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3836.71161 -2964.07831 -3818.86387    -1.16604     0.46714     0.30161
  Hartree  3196.19640  3660.97922  3275.03998    -0.25195    -0.10548    -0.00230
  E(xc)   -1437.39189 -1434.98993 -1436.86690    -0.00098     0.00033     0.00066
  Local   -3193.35699 -4500.68007 -3309.59545     1.18039    -0.16223    -0.20401
  n-local  -948.28666  -979.43187  -965.23607     0.00678    -0.01206    -0.02165
  augment   313.69576   319.28974   317.85885     0.01112    -0.00464     0.00321
  Kinetic  5261.32327  5254.01717  5293.27548     0.16097    -0.12720    -0.01326
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.66201     0.29970     0.80578    -0.05972     0.05585     0.06428
  in kB       1.38803     0.62839     1.68946    -0.12521     0.11710     0.13477
  external pressure =        1.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.101E+03 -.919E+02 -.114E+03   -.890E+02 0.132E+03 0.129E+03   -.117E+02 -.401E+02 -.146E+02   0.164E-02 -.951E-03 -.813E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.246E-02 0.349E-04 0.607E-03
   0.100E+03 0.910E+02 -.114E+03   -.882E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.315E-02 -.370E-04 -.842E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.193E-02 -.256E-03 0.117E-02
   0.820E+02 -.992E+02 -.105E+03   -.121E+03 0.921E+02 0.116E+03   0.388E+02 0.719E+01 -.116E+02   0.870E-03 -.129E-03 -.683E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.176E-02 0.154E-03 0.836E-03
   0.832E+02 0.986E+02 -.105E+03   -.122E+03 -.912E+02 0.117E+03   0.391E+02 -.744E+01 -.117E+02   -.277E-02 -.253E-03 -.451E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.127E-02 -.516E-03 0.103E-02
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.120E+02 0.195E+02   0.103E-02 0.218E-03 0.662E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.865E-03 0.480E-03 -.115E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.946E-03 -.442E-03 0.680E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.730E-03 0.501E-04 0.453E-04
   -.641E+02 -.753E+02 0.128E+03   0.471E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.330E-02 -.245E-03 0.451E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.246E-02 0.221E-03 -.104E-02
   -.642E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.291E-02 0.108E-03 0.104E-02
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.301E-02 -.253E-04 -.399E-03
   -.820E+02 -.160E+03 -.486E+01   0.913E+02 0.183E+03 -.287E+02   -.932E+01 -.228E+02 0.335E+02   -.139E-02 -.495E-03 -.607E-04
   0.820E+02 0.160E+03 -.483E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.900E-03 0.238E-03 0.235E-02
   -.820E+02 0.160E+03 -.482E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.122E-02 0.970E-04 -.182E-02
   0.819E+02 -.160E+03 -.485E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.834E-03 -.398E-03 0.160E-02
   0.996E+01 -.161E+03 0.412E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.339E+02   0.528E-03 -.715E-03 -.282E-02
   -.998E+01 0.161E+03 0.425E+01   0.198E+02 -.185E+03 0.296E+02   -.985E+01 0.245E+02 -.338E+02   -.386E-03 -.217E-05 0.189E-02
   0.995E+01 0.161E+03 0.415E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   -.147E-03 0.581E-03 -.135E-02
   -.100E+02 -.161E+03 0.407E+01   0.198E+02 0.185E+03 0.298E+02   -.984E+01 -.245E+02 -.339E+02   -.341E-06 -.663E-03 0.821E-03
   -.569E+02 0.834E+02 0.403E+02   0.609E+02 -.885E+02 -.442E+02   -.445E+01 0.502E+01 0.398E+01   0.191E-02 -.843E-03 -.329E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.149E-02 -.164E-03 0.378E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.440E+01 -.494E+01 0.395E+01   -.225E-02 0.436E-03 -.366E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.155E-02 0.855E-05 0.720E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.636E+01   0.180E-02 -.283E-03 0.377E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.157E-02 0.151E-03 -.428E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.218E-02 -.112E-03 0.612E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.636E+01   0.136E-02 0.206E-03 -.447E-04
   -.271E+02 0.110E+03 -.470E+01   0.274E+02 -.118E+03 0.456E+01   -.289E+00 0.777E+01 0.150E+00   -.161E-03 0.126E-02 -.324E-02
   0.271E+02 -.110E+03 -.466E+01   -.274E+02 0.118E+03 0.450E+01   0.291E+00 -.777E+01 0.153E+00   0.502E-04 0.558E-03 0.138E-02
   -.271E+02 -.110E+03 -.466E+01   0.274E+02 0.118E+03 0.451E+01   -.290E+00 -.777E+01 0.152E+00   0.277E-03 0.640E-04 -.131E-02
   0.271E+02 0.110E+03 -.469E+01   -.274E+02 -.118E+03 0.455E+01   0.289E+00 0.777E+01 0.148E+00   -.323E-03 -.359E-03 0.938E-03
   -.326E+02 0.363E+02 0.226E+02   0.358E+02 -.401E+02 -.256E+02   -.316E+01 0.378E+01 0.297E+01   0.500E-03 -.218E-04 0.227E-04
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.299E-03 -.318E-04 -.687E-04
   -.327E+02 -.360E+02 0.224E+02   0.359E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   -.504E-03 0.876E-04 0.361E-04
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.369E-03 -.131E-04 0.110E-03
   0.201E+02 0.208E+02 -.458E+02   -.224E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.635E-03 -.117E-03 -.101E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.430E-03 -.206E-04 0.769E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.715E-03 -.128E-03 0.298E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.402E-03 0.597E-04 0.171E-03
   -.710E+01 0.548E+02 -.754E+00   0.741E+01 -.604E+02 0.658E+00   -.313E+00 0.569E+01 0.940E-01   -.156E-03 0.544E-03 -.541E-03
   0.709E+01 -.548E+02 -.741E+00   -.740E+01 0.605E+02 0.642E+00   0.312E+00 -.569E+01 0.950E-01   0.466E-04 -.563E-04 0.480E-03
   -.709E+01 -.548E+02 -.734E+00   0.741E+01 0.605E+02 0.634E+00   -.312E+00 -.569E+01 0.956E-01   0.676E-04 -.293E-04 -.286E-03
   0.709E+01 0.548E+02 -.747E+00   -.740E+01 -.604E+02 0.649E+00   0.312E+00 0.569E+01 0.945E-01   -.768E-04 -.165E-04 0.309E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.337E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.354E-03 -.101E-03 -.424E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.184E-03 0.971E-04 0.278E-03
   -.117E+02 0.278E+02 0.234E+02   0.123E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.310E-03 -.484E-03 -.451E-03
   0.117E+02 -.278E+02 0.234E+02   -.123E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.197E-03 0.163E-04 0.446E-03
   0.359E+01 0.244E+02 0.305E+02   -.286E+01 -.290E+02 -.353E+02   -.727E+00 0.464E+01 0.479E+01   0.369E-03 0.159E-04 -.403E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.139E-03 -.300E-04 0.322E-03
   0.359E+01 -.243E+02 0.305E+02   -.286E+01 0.290E+02 -.352E+02   -.728E+00 -.464E+01 0.479E+01   -.363E-03 -.323E-04 -.296E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.182E-03 0.706E-04 0.479E-03
   -.389E+02 0.805E+00 -.191E+02   0.436E+02 -.180E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.548E-03 0.428E-05 -.346E-03
   0.389E+02 -.800E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.381E-03 0.375E-04 0.356E-03
   -.389E+02 -.799E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.479E-03 -.397E-04 -.461E-03
   0.389E+02 0.802E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.385E-03 0.108E-04 0.422E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.393E-03 -.621E-04 -.311E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.322E+02   -.832E+00 0.615E+01 -.346E+01   0.365E-03 0.137E-03 0.187E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.378E-03 -.160E-03 -.509E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.348E-03 -.114E-04 0.344E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.254E-03 -.160E-04 -.189E-03
   -.157E+02 -.323E+02 -.306E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.285E-03 0.720E-04 0.275E-03
   0.157E+02 -.323E+02 -.306E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.277E-03 0.346E-04 -.415E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.268E-03 -.126E-04 0.375E-03
   -.511E+02 0.382E+00 0.464E+02   0.561E+02 0.663E-01 -.493E+02   -.494E+01 -.449E+00 0.295E+01   0.131E-02 -.723E-04 -.178E-02
   0.511E+02 -.342E+00 0.463E+02   -.560E+02 -.119E+00 -.493E+02   0.495E+01 0.467E+00 0.294E+01   -.705E-03 0.212E-03 0.167E-02
   -.511E+02 -.321E+00 0.463E+02   0.561E+02 -.139E+00 -.493E+02   -.495E+01 0.466E+00 0.293E+01   -.963E-03 -.416E-03 -.225E-02
   0.511E+02 0.354E+00 0.464E+02   -.561E+02 0.105E+00 -.493E+02   0.495E+01 -.464E+00 0.294E+01   0.770E-03 0.210E-03 0.218E-02
   0.140E+03 0.201E+02 0.406E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.174E-02 0.378E-04 -.171E-02
   -.140E+03 -.201E+02 0.401E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.133E-02 0.345E-03 0.142E-02
   0.140E+03 -.201E+02 0.401E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.170E-02 -.225E-03 -.230E-02
   -.140E+03 0.201E+02 0.406E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.123E-02 0.504E-04 0.211E-02
   -.312E+02 0.532E+01 -.104E+01   0.306E+02 -.543E+01 0.913E+00   0.591E+00 0.118E+00 0.123E+00   -.329E-03 0.159E-02 0.166E-04
   0.310E+02 -.555E+01 -.112E+01   -.304E+02 0.570E+01 0.998E+00   -.641E+00 -.146E+00 0.118E+00   0.146E-02 -.280E-03 -.128E-02
   -.311E+02 -.572E+01 -.113E+01   0.305E+02 0.596E+01 0.105E+01   0.603E+00 -.222E+00 0.805E-01   0.268E-02 0.134E-03 -.580E-03
   0.310E+02 0.555E+01 -.111E+01   -.303E+02 -.569E+01 0.984E+00   -.643E+00 0.145E+00 0.119E+00   -.153E-02 0.444E-03 0.708E-03
 -----------------------------------------------------------------------------------------------
   0.366E+00 0.593E+00 -.871E+02   -.188E-12 -.282E-12 0.105E-13   -.360E+00 -.593E+00 0.869E+02   -.187E-02 -.183E-03 -.145E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292         0.088769      0.080976      0.016367
      5.85174      4.41008      7.77832         0.007298     -0.001596      0.003291
      7.23227      0.58482      2.05292        -0.014863      0.003384      0.002272
      1.49040      7.06570      7.77832         0.009229     -0.000114      0.002501
      1.17849      1.78907      2.03720         0.296795      0.058282     -0.071640
      7.54419      5.86146      7.76259         0.000752     -0.006812      0.002779
      5.53982      2.03619      2.03720        -0.010670     -0.004008      0.004052
      3.18285      5.61433      7.76259         0.003475      0.006074      0.002423
      3.88750      5.58035      0.47905        -0.000173     -0.001853     -0.000959
      4.83517      2.07017      6.20445         0.000140     -0.000531     -0.001395
      8.24884      5.89543      0.47905        -0.002694     -0.002529     -0.000740
      0.47384      1.75509      6.20445         0.003003      0.002003     -0.000599
      2.19921      7.04183      0.44383         0.008582     -0.002993     -0.000210
      6.52346      0.60869      6.16923        -0.004134      0.000936     -0.000606
      6.56055      4.43396      0.44383         0.000956     -0.000914     -0.001074
      2.16213      3.21657      6.16923        -0.001508      0.000504     -0.001055
      4.95944      4.93485      3.06032         0.001128     -0.004962     -0.007848
      3.76324      2.71567      8.78572        -0.000906      0.005384     -0.001994
      0.59810      6.54093      3.06032         0.001640      0.001258     -0.003913
      8.12457      1.10959      8.78572        -0.002679     -0.004011     -0.008227
      4.40000      4.87738      5.22096         0.000397     -0.006834      0.001312
      4.32268      2.77314     10.94636        -0.001495      0.004607      0.008046
      0.03866      6.59841      5.22096        -0.000801      0.004530      0.005595
      8.68401      1.05212     10.94636        -0.001939     -0.008336     -0.003188
      2.37994      2.12406      1.73943        -0.485404     -0.097412      0.092354
      6.35023      5.52646      7.46483        -0.012830      0.016579     -0.013441
      6.73378      1.70120      1.73943         0.023073      0.011672     -0.014947
      1.98889      5.94933      7.46483        -0.016057     -0.015067     -0.014049
      2.81168      6.04831      0.95156        -0.007646     -0.003790      0.010449
      5.91099      1.60222      6.67695         0.006450      0.006276      0.012570
      7.17302      5.42748      0.95156        -0.003466      0.009122      0.013940
      1.54966      2.22304      6.67695         0.003299     -0.008358      0.012232
      4.70718      4.30298      4.13649        -0.000465      0.015778      0.008365
      4.01549      3.34754      9.86189        -0.001214     -0.013400     -0.001392
      0.34584      7.17281      4.13649        -0.000317     -0.012795      0.002750
      8.37683      0.47772      9.86189         0.001377      0.016124      0.008229
      2.98832      1.39735      1.17067         0.085009     -0.063666     -0.044864
      5.73435      6.25318      6.89606         0.000930     -0.002066      0.000993
      7.34966      2.42791      1.17067        -0.000639     -0.002822      0.001598
      1.37301      5.22261      6.89606         0.000976      0.002216      0.000968
      2.37727      5.57205      1.85315        -0.001123      0.002614     -0.000332
      6.34540      2.07847      7.57855        -0.000218     -0.001176     -0.000522
      6.73861      5.90374      1.85315         0.000479     -0.001004     -0.000543
      1.98406      1.74679      7.57855        -0.000370      0.001005     -0.000540
      4.76269      3.19589      4.11436         0.000041      0.000185     -0.000736
      3.95998      4.45464      9.83976         0.000341     -0.001030     -0.001224
      0.40136      0.62937      4.11436         0.000487     -0.000866     -0.003010
      8.32132      7.02115      9.83976         0.000087      0.000700     -0.001583
      0.71609      4.85159      3.46300        -0.002026      0.003284      0.002435
      8.00658      2.79893      9.18840         0.000816     -0.003188      0.001368
      5.07743      6.62420      3.46300        -0.000510     -0.001644      0.001588
      3.64524      1.02633      9.18840         0.000583      0.002025      0.001062
      0.74117      3.15247      3.13074        -0.000034     -0.004327     -0.001769
      7.98150      4.49805      8.85614         0.002645     -0.007322      0.007687
      5.10251      0.67279      3.13074        -0.001793     -0.008362      0.008508
      3.62016      6.97773      8.85614         0.002413      0.007001      0.007098
      1.38574      3.72703      4.60455        -0.004440      0.002905     -0.006779
      7.33694      3.92350     10.32994         0.003096     -0.002854     -0.007059
      5.74708      0.09823      4.60455        -0.002108     -0.002523     -0.006682
      2.97560      7.55229     10.32994         0.002360      0.002203     -0.007492
      7.95018      4.68042      4.99747         0.003726     -0.003755     -0.001437
      0.77249      2.97011     10.72287        -0.004209      0.003122     -0.000027
      3.58884      6.79537      4.99747         0.003231      0.004057     -0.001647
      5.13383      0.85515     10.72287        -0.002749     -0.004091     -0.001931
      8.13240      3.03149      5.17369        -0.000526      0.006759     -0.004250
      0.59027      4.61903     10.89909         0.000284     -0.006972     -0.003982
      3.77106      0.79377      5.17369        -0.000758     -0.006758     -0.003592
      4.95161      6.85675     10.89909         0.001082      0.006686     -0.004083
      0.63090      3.88174      3.88237         0.009844     -0.001494      0.001616
      8.09177      3.76879      9.60776        -0.008729      0.005761     -0.001260
      4.99224      7.59405      3.88237         0.009359      0.004812     -0.001482
      3.73043      0.05648      9.60776        -0.009219     -0.004818     -0.001079
      8.04581      3.79255      4.47702        -0.010180     -0.003753      0.003222
      0.67686      3.85797     10.20242         0.010411      0.004261      0.003360
      3.68447      0.03271      4.47702        -0.010182      0.004267      0.003225
      5.03820      7.61781     10.20242         0.009857     -0.003934      0.003703
      4.72373      3.82033      1.26521         0.016710      0.009509     -0.004581
      3.99894      3.83020      6.99060        -0.000922     -0.000510     -0.002163
      0.36239      0.00493      1.26521         0.009108      0.017656      0.006566
      8.36028      7.64559      6.99060        -0.000246      0.000736     -0.002598
 -----------------------------------------------------------------------------------
    total drift:                                0.003752     -0.000457     -0.157290


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62014268 eV

  energy  without entropy=     -482.63725746  energy(sigma->0) =     -482.62584761

 d Force =-0.3361481E-03[-0.363E-02, 0.296E-02]  d Energy =-0.3790289E-03 0.429E-04
 d Force = 0.7040633E+00[ 0.679E+00, 0.729E+00]  d Ewald  = 0.7040212E+00 0.421E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  25/ 66
  Displacement:        1/  2
  Total:              49/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.92: real time    0.92
     LOOP+:  cpu time   47.22: real time   48.51


----------------------------------------- Iteration   51(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.78: real time    4.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.88: real time    4.88

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.5088734E-04  (-0.3609248E-01)
 number of electron     312.0020645 magnetization 
 augmentation part       51.5880155 magnetization 

 Broyden mixing:
  rms(total) = 0.20222E-01    rms(broyden)= 0.20174E-01
  rms(prec ) = 0.23403E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.62351558
  -Hartree energ DENC   =    -10132.81006679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34224670
  PAW double counting   =     28139.27360159   -28900.41442394
  entropy T*S    EENTRO =         0.01741299
  eigenvalues    EBANDS =     -2544.79454532
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62009187 eV

  energy without entropy =     -482.63750486  energy(sigma->0) =     -482.62589620


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.78: real time    5.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.87: real time    5.88

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.1674898E-04  (-0.6124118E-03)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5884958 magnetization 

 Broyden mixing:
  rms(total) = 0.12856E-01    rms(broyden)= 0.12852E-01
  rms(prec ) = 0.14521E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4272
  1.4272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.62351558
  -Hartree energ DENC   =    -10132.86459947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34648333
  PAW double counting   =     28141.32952193   -28902.46133566
  entropy T*S    EENTRO =         0.01736934
  eigenvalues    EBANDS =     -2544.75323098
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62010862 eV

  energy without entropy =     -482.63747795  energy(sigma->0) =     -482.62589840


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.88: real time    5.88
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.95: real time    5.97

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) : 0.1842760E-03  (-0.4647518E-04)
 number of electron     312.0020645 magnetization 
 augmentation part       51.5877655 magnetization 

 Broyden mixing:
  rms(total) = 0.55220E-02    rms(broyden)= 0.55203E-02
  rms(prec ) = 0.64894E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5673
  0.8487  2.2860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.62351558
  -Hartree energ DENC   =    -10132.89926069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34875627
  PAW double counting   =     28143.08070287   -28904.22054198
  entropy T*S    EENTRO =         0.01736457
  eigenvalues    EBANDS =     -2544.71262828
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61992434 eV

  energy without entropy =     -482.63728891  energy(sigma->0) =     -482.62571253


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.78: real time    5.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.85: real time    5.87

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) : 0.3749963E-04  (-0.1905574E-04)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5881184 magnetization 

 Broyden mixing:
  rms(total) = 0.16408E-02    rms(broyden)= 0.16397E-02
  rms(prec ) = 0.20873E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3971
  2.3162  0.9376  0.9376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.62351558
  -Hartree energ DENC   =    -10132.85773916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34644605
  PAW double counting   =     28144.37735430   -28905.51458034
  entropy T*S    EENTRO =         0.01736663
  eigenvalues    EBANDS =     -2544.75441721
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61988684 eV

  energy without entropy =     -482.63725347  energy(sigma->0) =     -482.62567572


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.06: real time    6.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.14: real time    6.16

 eigenvalue-minimisations  :  5256
 total energy-change (2. order) : 0.1205761E-05  (-0.4244947E-05)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5879580 magnetization 

 Broyden mixing:
  rms(total) = 0.97247E-03    rms(broyden)= 0.97157E-03
  rms(prec ) = 0.11938E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3227
  2.3065  1.2191  0.8826  0.8826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.62351558
  -Hartree energ DENC   =    -10132.85701387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34634553
  PAW double counting   =     28144.58005426   -28905.72385698
  entropy T*S    EENTRO =         0.01736146
  eigenvalues    EBANDS =     -2544.74845895
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61988563 eV

  energy without entropy =     -482.63724710  energy(sigma->0) =     -482.62567279


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.50: real time    5.50
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.54: real time    5.55

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.1530211E-06  (-0.7608331E-06)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5879580 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.62351558
  -Hartree energ DENC   =    -10132.84487054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34572429
  PAW double counting   =     28144.65334505   -28905.79512781
  entropy T*S    EENTRO =         0.01736490
  eigenvalues    EBANDS =     -2544.76200428
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61988548 eV

  energy without entropy =     -482.63725039  energy(sigma->0) =     -482.62567378


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8397
   2-  1s   -505.8699
   3-  1s   -505.8708
   4-  1s   -505.8705
   5-  1s   -506.0514
   6-  1s   -506.0288
   7-  1s   -506.0252
   8-  1s   -506.0278
   9-  1s   -506.0283
  10-  1s   -506.0325
  11-  1s   -506.0317
  12-  1s   -506.0341
  13-  1s   -506.1457
  14-  1s   -506.1479
  15-  1s   -506.1457
  16-  1s   -506.1483
  17-  1s   -505.9709
  18-  1s   -505.9716
  19-  1s   -505.9787
  20-  1s   -505.9765
  21-  1s   -505.9143
  22-  1s   -505.9117
  23-  1s   -505.9200
  24-  1s   -505.9204
  25-  1s   -267.2513
  26-  1s   -267.2581
  27-  1s   -267.2576
  28-  1s   -267.2582
  29-  1s   -267.3703
  30-  1s   -267.3747
  31-  1s   -267.3738
  32-  1s   -267.3754
  33-  1s   -267.2723
  34-  1s   -267.2716
  35-  1s   -267.2798
  36-  1s   -267.2783
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3193
  70-  1s   -378.3151
  71-  1s   -378.3134
  72-  1s   -378.3132
  73-  1s   -376.6160
  74-  1s   -376.6149
  75-  1s   -376.6135
  76-  1s   -376.6123
  77-  1s  -9518.5356  2s  -1151.9796  2p   -997.6299  3s   -123.5641  3p    -77.7615
     
  78-  1s  -9518.5440  2s  -1151.9880  2p   -997.6383  3s   -123.5723  3p    -77.7696
     
  79-  1s  -9518.5509  2s  -1151.9948  2p   -997.6451  3s   -123.5797  3p    -77.7770
     
  80-  1s  -9518.5461  2s  -1151.9901  2p   -997.6404  3s   -123.5742  3p    -77.7716
     

 E-fermi :  -0.6849     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0706      2.00000
      2     -22.0266      2.00000
      3     -21.9424      2.00000
      4     -21.9397      2.00000
      5     -21.8758      2.00000
      6     -21.8688      2.00000
      7     -21.8353      2.00000
      8     -21.8237      2.00000
      9     -21.8108      2.00000
     10     -21.7979      2.00000
     11     -21.7873      2.00000
     12     -21.7687      2.00000
     13     -20.0420      2.00000
     14     -20.0352      2.00000
     15     -20.0317      2.00000
     16     -20.0309      2.00000
     17     -19.8467      2.00000
     18     -19.7958      2.00000
     19     -19.6590      2.00000
     20     -19.6543      2.00000
     21     -19.6036      2.00000
     22     -19.5851      2.00000
     23     -19.5568      2.00000
     24     -19.5432      2.00000
     25     -19.5195      2.00000
     26     -19.4777      2.00000
     27     -19.4684      2.00000
     28     -19.4669      2.00000
     29     -14.4703      2.00000
     30     -14.4685      2.00000
     31     -14.4621      2.00000
     32     -14.4608      2.00000
     33      -9.9372      2.00000
     34      -9.8826      2.00000
     35      -9.8624      2.00000
     36      -9.8052      2.00000
     37      -9.7389      2.00000
     38      -9.6698      2.00000
     39      -9.5955      2.00000
     40      -9.5892      2.00000
     41      -9.2673      2.00000
     42      -9.1493      2.00000
     43      -9.1289      2.00000
     44      -9.0366      2.00000
     45      -8.5998      2.00000
     46      -8.5974      2.00000
     47      -8.5914      2.00000
     48      -8.5708      2.00000
     49      -8.5228      2.00000
     50      -8.5189      2.00000
     51      -8.2622      2.00000
     52      -8.2449      2.00000
     53      -8.2323      2.00000
     54      -8.2244      2.00000
     55      -7.8162      2.00000
     56      -7.6462      2.00000
     57      -7.6277      2.00000
     58      -7.6087      2.00000
     59      -7.5389      2.00000
     60      -7.4444      2.00000
     61      -7.4307      2.00000
     62      -7.4209      2.00000
     63      -7.3525      2.00000
     64      -7.3364      2.00000
     65      -7.1531      2.00000
     66      -7.1369      2.00000
     67      -7.1300      2.00000
     68      -7.0480      2.00000
     69      -6.8083      2.00000
     70      -6.7708      2.00000
     71      -6.7397      2.00000
     72      -6.7295      2.00000
     73      -6.6532      2.00000
     74      -6.5495      2.00000
     75      -6.4875      2.00000
     76      -6.3978      2.00000
     77      -6.2681      2.00000
     78      -6.2094      2.00000
     79      -6.1104      2.00000
     80      -6.0840      2.00000
     81      -6.0547      2.00000
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     91      -5.4203      2.00000
     92      -5.4056      2.00000
     93      -5.3021      2.00000
     94      -5.2337      2.00000
     95      -5.1439      2.00000
     96      -5.0667      2.00000
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     98      -4.9602      2.00000
     99      -4.8258      2.00000
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    113      -4.0996      2.00000
    114      -3.8965      2.00000
    115      -3.7728      2.00000
    116      -3.7670      2.00000
    117      -3.7466      2.00000
    118      -3.3503      2.00000
    119      -2.9826      2.00000
    120      -2.8444      2.00000
    121      -2.8110      2.00000
    122      -2.7218      2.00000
    123      -2.6719      2.00000
    124      -2.6615      2.00000
    125      -2.5902      2.00000
    126      -2.5047      2.00000
    127      -2.4770      2.00000
    128      -2.4440      2.00000
    129      -2.3617      2.00000
    130      -2.3133      2.00000
    131      -2.2939      2.00000
    132      -2.2903      2.00000
    133      -2.2041      2.00000
    134      -2.1684      2.00000
    135      -2.1090      2.00000
    136      -2.0874      2.00000
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    138      -2.0573      2.00000
    139      -1.8713      2.00000
    140      -1.8641      2.00000
    141      -1.8271      2.00000
    142      -1.6516      2.00000
    143      -1.6388      2.00000
    144      -1.6307      2.00000
    145      -1.3503      2.00000
    146      -1.3066      2.00000
    147      -1.3034      2.00000
    148      -1.2430      2.00000
    149      -1.2408      2.00000
    150      -1.2129      2.00000
    151      -1.1653      2.00000
    152      -1.0569      2.00000
    153      -1.0267      2.00001
    154      -0.8165      2.06864
    155      -0.7482      1.86904
    156      -0.6988      1.23320
    157       3.5932      0.00000
    158       3.6327      0.00000
    159       3.6931      0.00000
    160       3.7656      0.00000
    161       3.7866      0.00000
    162       3.8901      0.00000
    163       4.0261      0.00000
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    165       4.1141      0.00000
    166       4.1270      0.00000
    167       4.2155      0.00000
    168       4.3944      0.00000
    169       4.6186      0.00000
    170       5.1033      0.00000
    171       5.7014      0.00000
    172       5.8609      0.00000
    173       6.0740      0.00000
    174       6.1384      0.00000
    175       6.3194      0.00000
    176       6.3973      0.00000
    177       6.5798      0.00000
    178       6.5964      0.00000
    179       6.7123      0.00000
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    182       7.1116      0.00000
    183       7.1318      0.00000
    184       7.4110      0.00000
    185       7.4689      0.00000
    186       7.6080      0.00000
    187       7.7285      0.00000
    188       7.7427      0.00000
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    198       8.7078      0.00000
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    200       8.7647      0.00000
    201       8.9238      0.00000
    202       9.0860      0.00000
    203       9.2589      0.00000
    204       9.2754      0.00000
    205       9.2799      0.00000
    206       9.3785      0.00000
    207       9.4433      0.00000
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    210       9.7458      0.00000
    211       9.7592      0.00000
    212       9.9028      0.00000
    213       9.9961      0.00000
    214      10.1718      0.00000
    215      10.1799      0.00000
    216      10.1914      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0443      2.00000
      2     -22.0053      2.00000
      3     -21.9835      2.00000
      4     -21.9608      2.00000
      5     -21.8633      2.00000
      6     -21.8553      2.00000
      7     -21.8372      2.00000
      8     -21.8315      2.00000
      9     -21.8104      2.00000
     10     -21.8027      2.00000
     11     -21.7855      2.00000
     12     -21.7732      2.00000
     13     -20.0393      2.00000
     14     -20.0351      2.00000
     15     -20.0330      2.00000
     16     -20.0316      2.00000
     17     -19.8047      2.00000
     18     -19.7608      2.00000
     19     -19.7136      2.00000
     20     -19.6912      2.00000
     21     -19.5824      2.00000
     22     -19.5644      2.00000
     23     -19.5514      2.00000
     24     -19.5427      2.00000
     25     -19.5177      2.00000
     26     -19.4947      2.00000
     27     -19.4773      2.00000
     28     -19.4727      2.00000
     29     -14.4686      2.00000
     30     -14.4666      2.00000
     31     -14.4636      2.00000
     32     -14.4623      2.00000
     33      -9.9210      2.00000
     34      -9.8910      2.00000
     35      -9.8374      2.00000
     36      -9.8094      2.00000
     37      -9.7165      2.00000
     38      -9.6559      2.00000
     39      -9.6400      2.00000
     40      -9.6157      2.00000
     41      -9.2366      2.00000
     42      -9.1779      2.00000
     43      -9.0559      2.00000
     44      -9.0217      2.00000
     45      -8.6127      2.00000
     46      -8.6032      2.00000
     47      -8.5884      2.00000
     48      -8.5780      2.00000
     49      -8.4767      2.00000
     50      -8.4180      2.00000
     51      -8.3005      2.00000
     52      -8.2589      2.00000
     53      -8.2428      2.00000
     54      -8.1908      2.00000
     55      -8.1117      2.00000
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     57      -7.5924      2.00000
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     59      -7.4516      2.00000
     60      -7.4208      2.00000
     61      -7.4185      2.00000
     62      -7.3923      2.00000
     63      -7.3877      2.00000
     64      -7.3548      2.00000
     65      -7.1430      2.00000
     66      -7.1297      2.00000
     67      -7.0803      2.00000
     68      -7.0570      2.00000
     69      -6.7849      2.00000
     70      -6.7311      2.00000
     71      -6.6849      2.00000
     72      -6.6373      2.00000
     73      -6.5884      2.00000
     74      -6.5632      2.00000
     75      -6.4228      2.00000
     76      -6.3959      2.00000
     77      -6.3100      2.00000
     78      -6.2483      2.00000
     79      -6.2134      2.00000
     80      -6.1397      2.00000
     81      -5.9833      2.00000
     82      -5.8490      2.00000
     83      -5.8430      2.00000
     84      -5.7272      2.00000
     85      -5.6913      2.00000
     86      -5.6156      2.00000
     87      -5.5826      2.00000
     88      -5.5574      2.00000
     89      -5.5101      2.00000
     90      -5.4945      2.00000
     91      -5.4326      2.00000
     92      -5.4193      2.00000
     93      -5.1953      2.00000
     94      -5.1622      2.00000
     95      -5.1492      2.00000
     96      -5.0752      2.00000
     97      -4.8651      2.00000
     98      -4.8124      2.00000
     99      -4.7870      2.00000
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    116      -3.9789      2.00000
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    150      -1.1800      2.00000
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    153      -0.9918      2.00013
    154      -0.9056      2.00773
    155      -0.8509      2.04060
    156      -0.8220      2.06550
    157       3.6038      0.00000
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    192       8.1970      0.00000
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    200       8.9024      0.00000
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    211       9.9635      0.00000
    212      10.0187      0.00000
    213      10.0664      0.00000
    214      10.0993      0.00000
    215      10.1423      0.00000
    216      10.1570      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0394      2.00000
      2     -22.0118      2.00000
      3     -21.9334      2.00000
      4     -21.9305      2.00000
      5     -21.9071      2.00000
      6     -21.8961      2.00000
      7     -21.8311      2.00000
      8     -21.8248      2.00000
      9     -21.8093      2.00000
     10     -21.8048      2.00000
     11     -21.7933      2.00000
     12     -21.7756      2.00000
     13     -20.0371      2.00000
     14     -20.0339      2.00000
     15     -20.0318      2.00000
     16     -20.0311      2.00000
     17     -19.8137      2.00000
     18     -19.7782      2.00000
     19     -19.6586      2.00000
     20     -19.6473      2.00000
     21     -19.6389      2.00000
     22     -19.6352      2.00000
     23     -19.5364      2.00000
     24     -19.5302      2.00000
     25     -19.5033      2.00000
     26     -19.4853      2.00000
     27     -19.4759      2.00000
     28     -19.4723      2.00000
     29     -14.4684      2.00000
     30     -14.4667      2.00000
     31     -14.4634      2.00000
     32     -14.4624      2.00000
     33      -9.8450      2.00000
     34      -9.7944      2.00000
     35      -9.7727      2.00000
     36      -9.7053      2.00000
     37      -9.6710      2.00000
     38      -9.6369      2.00000
     39      -9.5732      2.00000
     40      -9.5244      2.00000
     41      -9.4187      2.00000
     42      -9.2912      2.00000
     43      -9.2418      2.00000
     44      -9.2007      2.00000
     45      -8.7080      2.00000
     46      -8.6970      2.00000
     47      -8.5783      2.00000
     48      -8.5743      2.00000
     49      -8.4436      2.00000
     50      -8.4296      2.00000
     51      -8.2653      2.00000
     52      -8.2585      2.00000
     53      -8.2117      2.00000
     54      -8.1839      2.00000
     55      -8.0537      2.00000
     56      -7.9390      2.00000
     57      -7.5539      2.00000
     58      -7.5187      2.00000
     59      -7.4900      2.00000
     60      -7.4631      2.00000
     61      -7.4231      2.00000
     62      -7.3795      2.00000
     63      -7.3596      2.00000
     64      -7.3427      2.00000
     65      -7.1019      2.00000
     66      -7.1003      2.00000
     67      -7.0723      2.00000
     68      -7.0374      2.00000
     69      -6.7325      2.00000
     70      -6.6765      2.00000
     71      -6.6711      2.00000
     72      -6.6228      2.00000
     73      -6.5955      2.00000
     74      -6.5846      2.00000
     75      -6.4904      2.00000
     76      -6.4865      2.00000
     77      -6.3080      2.00000
     78      -6.3010      2.00000
     79      -6.2258      2.00000
     80      -6.2201      2.00000
     81      -6.0024      2.00000
     82      -5.9201      2.00000
     83      -5.7802      2.00000
     84      -5.7516      2.00000
     85      -5.6543      2.00000
     86      -5.5936      2.00000
     87      -5.5801      2.00000
     88      -5.5476      2.00000
     89      -5.5127      2.00000
     90      -5.4613      2.00000
     91      -5.4164      2.00000
     92      -5.3765      2.00000
     93      -5.2129      2.00000
     94      -5.1970      2.00000
     95      -5.1006      2.00000
     96      -5.0978      2.00000
     97      -4.8525      2.00000
     98      -4.8319      2.00000
     99      -4.7715      2.00000
    100      -4.7244      2.00000
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    107      -4.4856      2.00000
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    157       3.5491      0.00000
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    211       9.8834      0.00000
    212       9.9201      0.00000
    213       9.9907      0.00000
    214      10.0892      0.00000
    215      10.1236      0.00000
    216      10.2164      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0173      2.00000
      2     -21.9938      2.00000
      3     -21.9666      2.00000
      4     -21.9528      2.00000
      5     -21.8852      2.00000
      6     -21.8783      2.00000
      7     -21.8432      2.00000
      8     -21.8393      2.00000
      9     -21.8141      2.00000
     10     -21.8059      2.00000
     11     -21.7893      2.00000
     12     -21.7765      2.00000
     13     -20.0362      2.00000
     14     -20.0337      2.00000
     15     -20.0323      2.00000
     16     -20.0310      2.00000
     17     -19.7784      2.00000
     18     -19.7494      2.00000
     19     -19.7010      2.00000
     20     -19.6834      2.00000
     21     -19.6078      2.00000
     22     -19.6029      2.00000
     23     -19.5494      2.00000
     24     -19.5467      2.00000
     25     -19.5090      2.00000
     26     -19.5058      2.00000
     27     -19.4734      2.00000
     28     -19.4645      2.00000
     29     -14.4677      2.00000
     30     -14.4658      2.00000
     31     -14.4639      2.00000
     32     -14.4630      2.00000
     33      -9.8351      2.00000
     34      -9.8057      2.00000
     35      -9.7552      2.00000
     36      -9.7134      2.00000
     37      -9.6364      2.00000
     38      -9.6248      2.00000
     39      -9.5857      2.00000
     40      -9.5552      2.00000
     41      -9.3806      2.00000
     42      -9.2971      2.00000
     43      -9.2640      2.00000
     44      -9.2168      2.00000
     45      -8.7165      2.00000
     46      -8.7087      2.00000
     47      -8.5836      2.00000
     48      -8.5769      2.00000
     49      -8.4113      2.00000
     50      -8.3598      2.00000
     51      -8.3035      2.00000
     52      -8.2775      2.00000
     53      -8.2109      2.00000
     54      -8.1355      2.00000
     55      -8.1124      2.00000
     56      -7.9874      2.00000
     57      -7.5381      2.00000
     58      -7.5202      2.00000
     59      -7.4941      2.00000
     60      -7.4707      2.00000
     61      -7.3999      2.00000
     62      -7.3761      2.00000
     63      -7.3630      2.00000
     64      -7.3455      2.00000
     65      -7.0975      2.00000
     66      -7.0907      2.00000
     67      -7.0758      2.00000
     68      -7.0472      2.00000
     69      -6.7537      2.00000
     70      -6.6880      2.00000
     71      -6.6767      2.00000
     72      -6.6453      2.00000
     73      -6.5761      2.00000
     74      -6.5556      2.00000
     75      -6.4791      2.00000
     76      -6.4295      2.00000
     77      -6.3273      2.00000
     78      -6.3102      2.00000
     79      -6.2461      2.00000
     80      -6.2014      2.00000
     81      -5.9886      2.00000
     82      -5.9267      2.00000
     83      -5.8107      2.00000
     84      -5.7797      2.00000
     85      -5.6429      2.00000
     86      -5.6091      2.00000
     87      -5.5745      2.00000
     88      -5.5395      2.00000
     89      -5.5037      2.00000
     90      -5.4880      2.00000
     91      -5.4203      2.00000
     92      -5.3692      2.00000
     93      -5.2251      2.00000
     94      -5.1654      2.00000
     95      -5.1188      2.00000
     96      -5.1044      2.00000
     97      -4.8884      2.00000
     98      -4.8304      2.00000
     99      -4.7784      2.00000
    100      -4.7385      2.00000
    101      -4.6978      2.00000
    102      -4.6702      2.00000
    103      -4.6249      2.00000
    104      -4.6134      2.00000
    105      -4.5856      2.00000
    106      -4.5148      2.00000
    107      -4.4636      2.00000
    108      -4.4264      2.00000
    109      -4.2676      2.00000
    110      -4.2498      2.00000
    111      -4.2409      2.00000
    112      -4.2176      2.00000
    113      -4.1141      2.00000
    114      -4.0410      2.00000
    115      -4.0117      2.00000
    116      -3.8826      2.00000
    117      -3.3345      2.00000
    118      -3.1324      2.00000
    119      -2.9355      2.00000
    120      -2.8812      2.00000
    121      -2.8047      2.00000
    122      -2.7646      2.00000
    123      -2.6214      2.00000
    124      -2.5358      2.00000
    125      -2.4787      2.00000
    126      -2.4235      2.00000
    127      -2.3662      2.00000
    128      -2.3339      2.00000
    129      -2.2976      2.00000
    130      -2.2731      2.00000
    131      -2.2445      2.00000
    132      -2.2132      2.00000
    133      -2.1756      2.00000
    134      -2.1137      2.00000
    135      -2.0755      2.00000
    136      -2.0496      2.00000
    137      -2.0137      2.00000
    138      -1.9906      2.00000
    139      -1.9599      2.00000
    140      -1.9300      2.00000
    141      -1.8583      2.00000
    142      -1.7990      2.00000
    143      -1.7559      2.00000
    144      -1.7374      2.00000
    145      -1.4827      2.00000
    146      -1.4486      2.00000
    147      -1.3469      2.00000
    148      -1.2889      2.00000
    149      -1.2337      2.00000
    150      -1.1680      2.00000
    151      -1.1313      2.00000
    152      -1.1066      2.00000
    153      -0.9584      2.00076
    154      -0.8918      2.01270
    155      -0.8294      2.05998
    156      -0.7750      2.02337
    157       3.5981      0.00000
    158       3.6422      0.00000
    159       3.7014      0.00000
    160       3.7657      0.00000
    161       3.8301      0.00000
    162       3.8760      0.00000
    163       3.9061      0.00000
    164       3.9487      0.00000
    165       4.1307      0.00000
    166       4.2194      0.00000
    167       4.2666      0.00000
    168       4.3312      0.00000
    169       5.0675      0.00000
    170       5.4348      0.00000
    171       5.5032      0.00000
    172       5.7117      0.00000
    173       5.8464      0.00000
    174       5.9902      0.00000
    175       6.0466      0.00000
    176       6.1650      0.00000
    177       6.3456      0.00000
    178       6.3965      0.00000
    179       6.4604      0.00000
    180       6.6032      0.00000
    181       7.0555      0.00000
    182       7.1057      0.00000
    183       7.2681      0.00000
    184       7.3392      0.00000
    185       7.6642      0.00000
    186       7.7628      0.00000
    187       7.8531      0.00000
    188       7.9506      0.00000
    189       8.0365      0.00000
    190       8.0689      0.00000
    191       8.1389      0.00000
    192       8.2203      0.00000
    193       8.3412      0.00000
    194       8.3690      0.00000
    195       8.4279      0.00000
    196       8.4788      0.00000
    197       8.6120      0.00000
    198       8.6655      0.00000
    199       8.8273      0.00000
    200       8.9430      0.00000
    201       9.0507      0.00000
    202       9.1137      0.00000
    203       9.1661      0.00000
    204       9.2747      0.00000
    205       9.3023      0.00000
    206       9.4123      0.00000
    207       9.5103      0.00000
    208       9.5715      0.00000
    209       9.6626      0.00000
    210       9.7449      0.00000
    211       9.8136      0.00000
    212       9.8973      0.00000
    213       9.9857      0.00000
    214      10.0331      0.00000
    215      10.1074      0.00000
    216      10.1504      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0443      2.00000
      2     -22.0054      2.00000
      3     -21.9836      2.00000
      4     -21.9607      2.00000
      5     -21.8627      2.00000
      6     -21.8561      2.00000
      7     -21.8376      2.00000
      8     -21.8307      2.00000
      9     -21.8103      2.00000
     10     -21.8034      2.00000
     11     -21.7850      2.00000
     12     -21.7733      2.00000
     13     -20.0393      2.00000
     14     -20.0353      2.00000
     15     -20.0330      2.00000
     16     -20.0315      2.00000
     17     -19.8047      2.00000
     18     -19.7608      2.00000
     19     -19.7136      2.00000
     20     -19.6912      2.00000
     21     -19.5823      2.00000
     22     -19.5644      2.00000
     23     -19.5514      2.00000
     24     -19.5428      2.00000
     25     -19.5176      2.00000
     26     -19.4946      2.00000
     27     -19.4773      2.00000
     28     -19.4727      2.00000
     29     -14.4686      2.00000
     30     -14.4666      2.00000
     31     -14.4636      2.00000
     32     -14.4623      2.00000
     33      -9.9210      2.00000
     34      -9.8909      2.00000
     35      -9.8376      2.00000
     36      -9.8094      2.00000
     37      -9.7165      2.00000
     38      -9.6559      2.00000
     39      -9.6392      2.00000
     40      -9.6165      2.00000
     41      -9.2362      2.00000
     42      -9.1784      2.00000
     43      -9.0553      2.00000
     44      -9.0221      2.00000
     45      -8.6131      2.00000
     46      -8.6029      2.00000
     47      -8.5881      2.00000
     48      -8.5782      2.00000
     49      -8.4770      2.00000
     50      -8.4172      2.00000
     51      -8.3001      2.00000
     52      -8.2596      2.00000
     53      -8.2441      2.00000
     54      -8.1899      2.00000
     55      -8.1114      2.00000
     56      -7.9648      2.00000
     57      -7.5925      2.00000
     58      -7.5274      2.00000
     59      -7.4524      2.00000
     60      -7.4210      2.00000
     61      -7.4180      2.00000
     62      -7.3917      2.00000
     63      -7.3880      2.00000
     64      -7.3553      2.00000
     65      -7.1430      2.00000
     66      -7.1297      2.00000
     67      -7.0800      2.00000
     68      -7.0575      2.00000
     69      -6.7844      2.00000
     70      -6.7315      2.00000
     71      -6.6850      2.00000
     72      -6.6358      2.00000
     73      -6.5900      2.00000
     74      -6.5629      2.00000
     75      -6.4230      2.00000
     76      -6.3974      2.00000
     77      -6.3068      2.00000
     78      -6.2497      2.00000
     79      -6.2131      2.00000
     80      -6.1401      2.00000
     81      -5.9836      2.00000
     82      -5.8490      2.00000
     83      -5.8424      2.00000
     84      -5.7274      2.00000
     85      -5.6909      2.00000
     86      -5.6163      2.00000
     87      -5.5829      2.00000
     88      -5.5575      2.00000
     89      -5.5109      2.00000
     90      -5.4927      2.00000
     91      -5.4322      2.00000
     92      -5.4202      2.00000
     93      -5.1955      2.00000
     94      -5.1617      2.00000
     95      -5.1487      2.00000
     96      -5.0758      2.00000
     97      -4.8663      2.00000
     98      -4.8113      2.00000
     99      -4.7865      2.00000
    100      -4.6908      2.00000
    101      -4.6801      2.00000
    102      -4.6272      2.00000
    103      -4.6252      2.00000
    104      -4.5694      2.00000
    105      -4.5659      2.00000
    106      -4.5125      2.00000
    107      -4.4958      2.00000
    108      -4.4384      2.00000
    109      -4.2516      2.00000
    110      -4.2293      2.00000
    111      -4.1601      2.00000
    112      -4.1444      2.00000
    113      -4.1039      2.00000
    114      -4.0454      2.00000
    115      -4.0234      2.00000
    116      -3.9789      2.00000
    117      -3.6316      2.00000
    118      -3.2892      2.00000
    119      -3.2729      2.00000
    120      -3.1076      2.00000
    121      -2.6445      2.00000
    122      -2.6419      2.00000
    123      -2.5925      2.00000
    124      -2.5388      2.00000
    125      -2.4778      2.00000
    126      -2.4313      2.00000
    127      -2.4000      2.00000
    128      -2.3947      2.00000
    129      -2.3100      2.00000
    130      -2.2698      2.00000
    131      -2.2419      2.00000
    132      -2.2017      2.00000
    133      -2.1940      2.00000
    134      -2.1640      2.00000
    135      -2.1445      2.00000
    136      -2.1215      2.00000
    137      -2.0783      2.00000
    138      -2.0134      2.00000
    139      -1.9754      2.00000
    140      -1.8601      2.00000
    141      -1.8551      2.00000
    142      -1.7234      2.00000
    143      -1.6666      2.00000
    144      -1.6585      2.00000
    145      -1.3629      2.00000
    146      -1.2940      2.00000
    147      -1.2850      2.00000
    148      -1.2696      2.00000
    149      -1.1875      2.00000
    150      -1.1799      2.00000
    151      -1.0918      2.00000
    152      -1.0405      2.00001
    153      -0.9929      2.00012
    154      -0.9065      2.00748
    155      -0.8503      2.04115
    156      -0.8220      2.06555
    157       3.6041      0.00000
    158       3.6752      0.00000
    159       3.7491      0.00000
    160       3.8169      0.00000
    161       3.8519      0.00000
    162       3.8734      0.00000
    163       3.9528      0.00000
    164       3.9886      0.00000
    165       4.0931      0.00000
    166       4.1552      0.00000
    167       4.2213      0.00000
    168       4.3361      0.00000
    169       4.8227      0.00000
    170       5.2865      0.00000
    171       5.2943      0.00000
    172       5.6492      0.00000
    173       6.0300      0.00000
    174       6.0916      0.00000
    175       6.2612      0.00000
    176       6.3003      0.00000
    177       6.5860      0.00000
    178       6.6039      0.00000
    179       6.7455      0.00000
    180       6.8525      0.00000
    181       6.9324      0.00000
    182       7.0515      0.00000
    183       7.1393      0.00000
    184       7.2952      0.00000
    185       7.4425      0.00000
    186       7.5840      0.00000
    187       7.6252      0.00000
    188       7.8715      0.00000
    189       7.9648      0.00000
    190       7.9949      0.00000
    191       8.1630      0.00000
    192       8.1964      0.00000
    193       8.3449      0.00000
    194       8.4212      0.00000
    195       8.4646      0.00000
    196       8.5276      0.00000
    197       8.6284      0.00000
    198       8.7018      0.00000
    199       8.7911      0.00000
    200       8.9019      0.00000
    201       9.0009      0.00000
    202       9.1245      0.00000
    203       9.1619      0.00000
    204       9.2230      0.00000
    205       9.2469      0.00000
    206       9.2968      0.00000
    207       9.3224      0.00000
    208       9.5390      0.00000
    209       9.6524      0.00000
    210       9.7166      0.00000
    211       9.9630      0.00000
    212      10.0187      0.00000
    213      10.0661      0.00000
    214      10.0988      0.00000
    215      10.1420      0.00000
    216      10.1588      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0178      2.00000
      2     -21.9939      2.00000
      3     -21.9661      2.00000
      4     -21.9521      2.00000
      5     -21.8862      2.00000
      6     -21.8770      2.00000
      7     -21.8482      2.00000
      8     -21.8365      2.00000
      9     -21.8135      2.00000
     10     -21.8048      2.00000
     11     -21.7881      2.00000
     12     -21.7781      2.00000
     13     -20.0361      2.00000
     14     -20.0341      2.00000
     15     -20.0320      2.00000
     16     -20.0310      2.00000
     17     -19.7791      2.00000
     18     -19.7494      2.00000
     19     -19.7003      2.00000
     20     -19.6823      2.00000
     21     -19.6094      2.00000
     22     -19.6025      2.00000
     23     -19.5514      2.00000
     24     -19.5454      2.00000
     25     -19.5120      2.00000
     26     -19.5018      2.00000
     27     -19.4711      2.00000
     28     -19.4669      2.00000
     29     -14.4677      2.00000
     30     -14.4657      2.00000
     31     -14.4639      2.00000
     32     -14.4630      2.00000
     33      -9.8354      2.00000
     34      -9.8049      2.00000
     35      -9.7551      2.00000
     36      -9.7150      2.00000
     37      -9.6351      2.00000
     38      -9.6247      2.00000
     39      -9.5842      2.00000
     40      -9.5572      2.00000
     41      -9.3810      2.00000
     42      -9.2951      2.00000
     43      -9.2660      2.00000
     44      -9.2167      2.00000
     45      -8.7205      2.00000
     46      -8.7049      2.00000
     47      -8.5852      2.00000
     48      -8.5751      2.00000
     49      -8.4111      2.00000
     50      -8.3605      2.00000
     51      -8.3025      2.00000
     52      -8.2775      2.00000
     53      -8.2100      2.00000
     54      -8.1362      2.00000
     55      -8.1130      2.00000
     56      -7.9867      2.00000
     57      -7.5408      2.00000
     58      -7.5196      2.00000
     59      -7.4934      2.00000
     60      -7.4701      2.00000
     61      -7.3987      2.00000
     62      -7.3766      2.00000
     63      -7.3647      2.00000
     64      -7.3449      2.00000
     65      -7.0978      2.00000
     66      -7.0903      2.00000
     67      -7.0760      2.00000
     68      -7.0472      2.00000
     69      -6.7534      2.00000
     70      -6.6904      2.00000
     71      -6.6788      2.00000
     72      -6.6452      2.00000
     73      -6.5744      2.00000
     74      -6.5547      2.00000
     75      -6.4768      2.00000
     76      -6.4308      2.00000
     77      -6.3239      2.00000
     78      -6.3083      2.00000
     79      -6.2479      2.00000
     80      -6.2048      2.00000
     81      -5.9886      2.00000
     82      -5.9259      2.00000
     83      -5.8124      2.00000
     84      -5.7776      2.00000
     85      -5.6420      2.00000
     86      -5.6089      2.00000
     87      -5.5760      2.00000
     88      -5.5410      2.00000
     89      -5.5050      2.00000
     90      -5.4852      2.00000
     91      -5.4202      2.00000
     92      -5.3701      2.00000
     93      -5.2240      2.00000
     94      -5.1640      2.00000
     95      -5.1194      2.00000
     96      -5.1058      2.00000
     97      -4.8896      2.00000
     98      -4.8300      2.00000
     99      -4.7775      2.00000
    100      -4.7410      2.00000
    101      -4.6958      2.00000
    102      -4.6691      2.00000
    103      -4.6267      2.00000
    104      -4.6122      2.00000
    105      -4.5846      2.00000
    106      -4.5152      2.00000
    107      -4.4636      2.00000
    108      -4.4275      2.00000
    109      -4.2671      2.00000
    110      -4.2493      2.00000
    111      -4.2414      2.00000
    112      -4.2166      2.00000
    113      -4.1163      2.00000
    114      -4.0409      2.00000
    115      -4.0116      2.00000
    116      -3.8818      2.00000
    117      -3.3347      2.00000
    118      -3.1317      2.00000
    119      -2.9342      2.00000
    120      -2.8797      2.00000
    121      -2.8043      2.00000
    122      -2.7647      2.00000
    123      -2.6231      2.00000
    124      -2.5358      2.00000
    125      -2.4799      2.00000
    126      -2.4239      2.00000
    127      -2.3661      2.00000
    128      -2.3346      2.00000
    129      -2.2982      2.00000
    130      -2.2744      2.00000
    131      -2.2433      2.00000
    132      -2.2129      2.00000
    133      -2.1762      2.00000
    134      -2.1124      2.00000
    135      -2.0793      2.00000
    136      -2.0487      2.00000
    137      -2.0133      2.00000
    138      -1.9910      2.00000
    139      -1.9609      2.00000
    140      -1.9283      2.00000
    141      -1.8600      2.00000
    142      -1.7995      2.00000
    143      -1.7528      2.00000
    144      -1.7371      2.00000
    145      -1.4835      2.00000
    146      -1.4480      2.00000
    147      -1.3459      2.00000
    148      -1.2854      2.00000
    149      -1.2342      2.00000
    150      -1.1691      2.00000
    151      -1.1350      2.00000
    152      -1.1042      2.00000
    153      -0.9554      2.00088
    154      -0.8937      2.01187
    155      -0.8308      2.05880
    156      -0.7748      2.02269
    157       3.5956      0.00000
    158       3.6431      0.00000
    159       3.7062      0.00000
    160       3.7648      0.00000
    161       3.8255      0.00000
    162       3.8776      0.00000
    163       3.9063      0.00000
    164       3.9492      0.00000
    165       4.1320      0.00000
    166       4.2164      0.00000
    167       4.2670      0.00000
    168       4.3324      0.00000
    169       5.0670      0.00000
    170       5.4355      0.00000
    171       5.5033      0.00000
    172       5.7119      0.00000
    173       5.8468      0.00000
    174       5.9889      0.00000
    175       6.0464      0.00000
    176       6.1657      0.00000
    177       6.3452      0.00000
    178       6.3966      0.00000
    179       6.4602      0.00000
    180       6.6035      0.00000
    181       7.0557      0.00000
    182       7.1049      0.00000
    183       7.2678      0.00000
    184       7.3401      0.00000
    185       7.6647      0.00000
    186       7.7637      0.00000
    187       7.8522      0.00000
    188       7.9505      0.00000
    189       8.0356      0.00000
    190       8.0689      0.00000
    191       8.1393      0.00000
    192       8.2211      0.00000
    193       8.3407      0.00000
    194       8.3692      0.00000
    195       8.4287      0.00000
    196       8.4786      0.00000
    197       8.6131      0.00000
    198       8.6648      0.00000
    199       8.8252      0.00000
    200       8.9428      0.00000
    201       9.0516      0.00000
    202       9.1136      0.00000
    203       9.1667      0.00000
    204       9.2746      0.00000
    205       9.3032      0.00000
    206       9.4114      0.00000
    207       9.5105      0.00000
    208       9.5713      0.00000
    209       9.6605      0.00000
    210       9.7454      0.00000
    211       9.8133      0.00000
    212       9.8985      0.00000
    213       9.9868      0.00000
    214      10.0318      0.00000
    215      10.1082      0.00000
    216      10.1488      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0395      2.00000
      2     -22.0117      2.00000
      3     -21.9334      2.00000
      4     -21.9306      2.00000
      5     -21.9066      2.00000
      6     -21.8963      2.00000
      7     -21.8322      2.00000
      8     -21.8245      2.00000
      9     -21.8113      2.00000
     10     -21.8021      2.00000
     11     -21.7919      2.00000
     12     -21.7770      2.00000
     13     -20.0372      2.00000
     14     -20.0336      2.00000
     15     -20.0320      2.00000
     16     -20.0310      2.00000
     17     -19.8137      2.00000
     18     -19.7782      2.00000
     19     -19.6585      2.00000
     20     -19.6475      2.00000
     21     -19.6390      2.00000
     22     -19.6349      2.00000
     23     -19.5361      2.00000
     24     -19.5304      2.00000
     25     -19.5034      2.00000
     26     -19.4852      2.00000
     27     -19.4760      2.00000
     28     -19.4722      2.00000
     29     -14.4684      2.00000
     30     -14.4667      2.00000
     31     -14.4634      2.00000
     32     -14.4624      2.00000
     33      -9.8450      2.00000
     34      -9.7944      2.00000
     35      -9.7726      2.00000
     36      -9.7059      2.00000
     37      -9.6710      2.00000
     38      -9.6365      2.00000
     39      -9.5725      2.00000
     40      -9.5246      2.00000
     41      -9.4199      2.00000
     42      -9.2900      2.00000
     43      -9.2406      2.00000
     44      -9.2022      2.00000
     45      -8.7079      2.00000
     46      -8.6967      2.00000
     47      -8.5783      2.00000
     48      -8.5748      2.00000
     49      -8.4443      2.00000
     50      -8.4295      2.00000
     51      -8.2645      2.00000
     52      -8.2586      2.00000
     53      -8.2122      2.00000
     54      -8.1833      2.00000
     55      -8.0544      2.00000
     56      -7.9384      2.00000
     57      -7.5545      2.00000
     58      -7.5183      2.00000
     59      -7.4895      2.00000
     60      -7.4629      2.00000
     61      -7.4233      2.00000
     62      -7.3802      2.00000
     63      -7.3596      2.00000
     64      -7.3427      2.00000
     65      -7.1026      2.00000
     66      -7.0996      2.00000
     67      -7.0727      2.00000
     68      -7.0369      2.00000
     69      -6.7322      2.00000
     70      -6.6762      2.00000
     71      -6.6724      2.00000
     72      -6.6218      2.00000
     73      -6.5961      2.00000
     74      -6.5838      2.00000
     75      -6.4902      2.00000
     76      -6.4870      2.00000
     77      -6.3075      2.00000
     78      -6.3010      2.00000
     79      -6.2260      2.00000
     80      -6.2202      2.00000
     81      -6.0024      2.00000
     82      -5.9205      2.00000
     83      -5.7792      2.00000
     84      -5.7522      2.00000
     85      -5.6541      2.00000
     86      -5.5932      2.00000
     87      -5.5797      2.00000
     88      -5.5487      2.00000
     89      -5.5131      2.00000
     90      -5.4660      2.00000
     91      -5.4120      2.00000
     92      -5.3757      2.00000
     93      -5.2128      2.00000
     94      -5.1964      2.00000
     95      -5.1007      2.00000
     96      -5.0978      2.00000
     97      -4.8538      2.00000
     98      -4.8308      2.00000
     99      -4.7724      2.00000
    100      -4.7242      2.00000
    101      -4.6766      2.00000
    102      -4.6631      2.00000
    103      -4.6144      2.00000
    104      -4.5614      2.00000
    105      -4.5487      2.00000
    106      -4.5136      2.00000
    107      -4.4865      2.00000
    108      -4.4499      2.00000
    109      -4.2622      2.00000
    110      -4.2416      2.00000
    111      -4.2081      2.00000
    112      -4.2018      2.00000
    113      -4.1609      2.00000
    114      -4.0611      2.00000
    115      -4.0593      2.00000
    116      -4.0022      2.00000
    117      -3.4910      2.00000
    118      -3.2125      2.00000
    119      -3.0629      2.00000
    120      -2.9920      2.00000
    121      -2.6188      2.00000
    122      -2.6136      2.00000
    123      -2.5433      2.00000
    124      -2.5335      2.00000
    125      -2.4466      2.00000
    126      -2.4247      2.00000
    127      -2.4100      2.00000
    128      -2.3040      2.00000
    129      -2.3020      2.00000
    130      -2.2633      2.00000
    131      -2.2494      2.00000
    132      -2.1953      2.00000
    133      -2.1843      2.00000
    134      -2.1633      2.00000
    135      -2.1166      2.00000
    136      -2.1037      2.00000
    137      -2.0199      2.00000
    138      -2.0166      2.00000
    139      -1.9471      2.00000
    140      -1.9212      2.00000
    141      -1.8333      2.00000
    142      -1.8153      2.00000
    143      -1.7741      2.00000
    144      -1.7207      2.00000
    145      -1.4760      2.00000
    146      -1.4477      2.00000
    147      -1.2754      2.00000
    148      -1.2667      2.00000
    149      -1.1789      2.00000
    150      -1.1429      2.00000
    151      -1.0653      2.00000
    152      -1.0289      2.00001
    153      -1.0070      2.00005
    154      -0.8852      2.01581
    155      -0.8640      2.02952
    156      -0.8243      2.06393
    157       3.5499      0.00000
    158       3.5739      0.00000
    159       3.7231      0.00000
    160       3.7641      0.00000
    161       3.8043      0.00000
    162       3.8631      0.00000
    163       3.9238      0.00000
    164       3.9594      0.00000
    165       4.1996      0.00000
    166       4.2104      0.00000
    167       4.2895      0.00000
    168       4.3711      0.00000
    169       4.9100      0.00000
    170       5.3482      0.00000
    171       5.5826      0.00000
    172       5.7680      0.00000
    173       6.0289      0.00000
    174       6.1441      0.00000
    175       6.1569      0.00000
    176       6.3172      0.00000
    177       6.3349      0.00000
    178       6.4102      0.00000
    179       6.5727      0.00000
    180       6.7101      0.00000
    181       6.9476      0.00000
    182       6.9748      0.00000
    183       7.1226      0.00000
    184       7.1964      0.00000
    185       7.6632      0.00000
    186       7.6798      0.00000
    187       7.8113      0.00000
    188       7.9206      0.00000
    189       7.9326      0.00000
    190       8.0553      0.00000
    191       8.0911      0.00000
    192       8.1278      0.00000
    193       8.2227      0.00000
    194       8.2387      0.00000
    195       8.3933      0.00000
    196       8.5061      0.00000
    197       8.5404      0.00000
    198       8.6668      0.00000
    199       8.8129      0.00000
    200       8.8979      0.00000
    201       8.9008      0.00000
    202       9.0842      0.00000
    203       9.1807      0.00000
    204       9.2038      0.00000
    205       9.2533      0.00000
    206       9.4707      0.00000
    207       9.5534      0.00000
    208       9.6811      0.00000
    209       9.7504      0.00000
    210       9.8040      0.00000
    211       9.8832      0.00000
    212       9.9219      0.00000
    213       9.9897      0.00000
    214      10.0875      0.00000
    215      10.1242      0.00000
    216      10.2165      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0179      2.00000
      2     -21.9937      2.00000
      3     -21.9662      2.00000
      4     -21.9521      2.00000
      5     -21.8849      2.00000
      6     -21.8785      2.00000
      7     -21.8448      2.00000
      8     -21.8404      2.00000
      9     -21.8153      2.00000
     10     -21.8018      2.00000
     11     -21.7861      2.00000
     12     -21.7804      2.00000
     13     -20.0362      2.00000
     14     -20.0338      2.00000
     15     -20.0322      2.00000
     16     -20.0310      2.00000
     17     -19.7791      2.00000
     18     -19.7493      2.00000
     19     -19.7004      2.00000
     20     -19.6823      2.00000
     21     -19.6093      2.00000
     22     -19.6026      2.00000
     23     -19.5505      2.00000
     24     -19.5463      2.00000
     25     -19.5121      2.00000
     26     -19.5016      2.00000
     27     -19.4711      2.00000
     28     -19.4670      2.00000
     29     -14.4677      2.00000
     30     -14.4657      2.00000
     31     -14.4639      2.00000
     32     -14.4630      2.00000
     33      -9.8353      2.00000
     34      -9.8052      2.00000
     35      -9.7544      2.00000
     36      -9.7153      2.00000
     37      -9.6363      2.00000
     38      -9.6248      2.00000
     39      -9.5828      2.00000
     40      -9.5571      2.00000
     41      -9.3830      2.00000
     42      -9.2931      2.00000
     43      -9.2644      2.00000
     44      -9.2187      2.00000
     45      -8.7200      2.00000
     46      -8.7049      2.00000
     47      -8.5859      2.00000
     48      -8.5751      2.00000
     49      -8.4105      2.00000
     50      -8.3616      2.00000
     51      -8.3025      2.00000
     52      -8.2770      2.00000
     53      -8.2103      2.00000
     54      -8.1345      2.00000
     55      -8.1139      2.00000
     56      -7.9867      2.00000
     57      -7.5407      2.00000
     58      -7.5199      2.00000
     59      -7.4934      2.00000
     60      -7.4700      2.00000
     61      -7.3984      2.00000
     62      -7.3771      2.00000
     63      -7.3648      2.00000
     64      -7.3447      2.00000
     65      -7.0979      2.00000
     66      -7.0905      2.00000
     67      -7.0762      2.00000
     68      -7.0466      2.00000
     69      -6.7532      2.00000
     70      -6.6900      2.00000
     71      -6.6803      2.00000
     72      -6.6451      2.00000
     73      -6.5743      2.00000
     74      -6.5538      2.00000
     75      -6.4764      2.00000
     76      -6.4306      2.00000
     77      -6.3238      2.00000
     78      -6.3098      2.00000
     79      -6.2474      2.00000
     80      -6.2048      2.00000
     81      -5.9886      2.00000
     82      -5.9261      2.00000
     83      -5.8120      2.00000
     84      -5.7777      2.00000
     85      -5.6418      2.00000
     86      -5.6075      2.00000
     87      -5.5758      2.00000
     88      -5.5417      2.00000
     89      -5.5066      2.00000
     90      -5.4877      2.00000
     91      -5.4198      2.00000
     92      -5.3671      2.00000
     93      -5.2236      2.00000
     94      -5.1639      2.00000
     95      -5.1206      2.00000
     96      -5.1056      2.00000
     97      -4.8895      2.00000
     98      -4.8310      2.00000
     99      -4.7753      2.00000
    100      -4.7399      2.00000
    101      -4.6978      2.00000
    102      -4.6689      2.00000
    103      -4.6271      2.00000
    104      -4.6133      2.00000
    105      -4.5837      2.00000
    106      -4.5153      2.00000
    107      -4.4637      2.00000
    108      -4.4275      2.00000
    109      -4.2663      2.00000
    110      -4.2480      2.00000
    111      -4.2419      2.00000
    112      -4.2173      2.00000
    113      -4.1173      2.00000
    114      -4.0408      2.00000
    115      -4.0115      2.00000
    116      -3.8814      2.00000
    117      -3.3348      2.00000
    118      -3.1312      2.00000
    119      -2.9349      2.00000
    120      -2.8802      2.00000
    121      -2.8041      2.00000
    122      -2.7639      2.00000
    123      -2.6228      2.00000
    124      -2.5367      2.00000
    125      -2.4799      2.00000
    126      -2.4235      2.00000
    127      -2.3671      2.00000
    128      -2.3326      2.00000
    129      -2.2984      2.00000
    130      -2.2746      2.00000
    131      -2.2442      2.00000
    132      -2.2130      2.00000
    133      -2.1754      2.00000
    134      -2.1118      2.00000
    135      -2.0785      2.00000
    136      -2.0501      2.00000
    137      -2.0132      2.00000
    138      -1.9921      2.00000
    139      -1.9620      2.00000
    140      -1.9258      2.00000
    141      -1.8605      2.00000
    142      -1.7994      2.00000
    143      -1.7549      2.00000
    144      -1.7355      2.00000
    145      -1.4832      2.00000
    146      -1.4482      2.00000
    147      -1.3454      2.00000
    148      -1.2864      2.00000
    149      -1.2330      2.00000
    150      -1.1686      2.00000
    151      -1.1349      2.00000
    152      -1.1058      2.00000
    153      -0.9546      2.00092
    154      -0.8937      2.01189
    155      -0.8309      2.05877
    156      -0.7751      2.02348
    157       3.5959      0.00000
    158       3.6435      0.00000
    159       3.7050      0.00000
    160       3.7638      0.00000
    161       3.8259      0.00000
    162       3.8785      0.00000
    163       3.9067      0.00000
    164       3.9497      0.00000
    165       4.1325      0.00000
    166       4.2166      0.00000
    167       4.2627      0.00000
    168       4.3353      0.00000
    169       5.0675      0.00000
    170       5.4361      0.00000
    171       5.5020      0.00000
    172       5.7113      0.00000
    173       5.8466      0.00000
    174       5.9902      0.00000
    175       6.0460      0.00000
    176       6.1657      0.00000
    177       6.3452      0.00000
    178       6.3968      0.00000
    179       6.4609      0.00000
    180       6.6032      0.00000
    181       7.0546      0.00000
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    183       7.2681      0.00000
    184       7.3397      0.00000
    185       7.6640      0.00000
    186       7.7631      0.00000
    187       7.8518      0.00000
    188       7.9512      0.00000
    189       8.0365      0.00000
    190       8.0690      0.00000
    191       8.1400      0.00000
    192       8.2206      0.00000
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    194       8.3693      0.00000
    195       8.4283      0.00000
    196       8.4783      0.00000
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    198       8.6644      0.00000
    199       8.8259      0.00000
    200       8.9438      0.00000
    201       9.0515      0.00000
    202       9.1138      0.00000
    203       9.1672      0.00000
    204       9.2744      0.00000
    205       9.3031      0.00000
    206       9.4113      0.00000
    207       9.5097      0.00000
    208       9.5721      0.00000
    209       9.6592      0.00000
    210       9.7448      0.00000
    211       9.8138      0.00000
    212       9.8977      0.00000
    213       9.9858      0.00000
    214      10.0333      0.00000
    215      10.1068      0.00000
    216      10.1513      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0174      2.00000
      2     -21.9937      2.00000
      3     -21.9668      2.00000
      4     -21.9527      2.00000
      5     -21.8856      2.00000
      6     -21.8769      2.00000
      7     -21.8466      2.00000
      8     -21.8373      2.00000
      9     -21.8153      2.00000
     10     -21.8038      2.00000
     11     -21.7888      2.00000
     12     -21.7774      2.00000
     13     -20.0363      2.00000
     14     -20.0336      2.00000
     15     -20.0324      2.00000
     16     -20.0310      2.00000
     17     -19.7784      2.00000
     18     -19.7494      2.00000
     19     -19.7011      2.00000
     20     -19.6834      2.00000
     21     -19.6078      2.00000
     22     -19.6027      2.00000
     23     -19.5500      2.00000
     24     -19.5462      2.00000
     25     -19.5090      2.00000
     26     -19.5058      2.00000
     27     -19.4734      2.00000
     28     -19.4645      2.00000
     29     -14.4677      2.00000
     30     -14.4657      2.00000
     31     -14.4639      2.00000
     32     -14.4630      2.00000
     33      -9.8352      2.00000
     34      -9.8055      2.00000
     35      -9.7547      2.00000
     36      -9.7147      2.00000
     37      -9.6348      2.00000
     38      -9.6258      2.00000
     39      -9.5843      2.00000
     40      -9.5562      2.00000
     41      -9.3825      2.00000
     42      -9.2964      2.00000
     43      -9.2606      2.00000
     44      -9.2194      2.00000
     45      -8.7165      2.00000
     46      -8.7083      2.00000
     47      -8.5836      2.00000
     48      -8.5772      2.00000
     49      -8.4118      2.00000
     50      -8.3592      2.00000
     51      -8.3032      2.00000
     52      -8.2777      2.00000
     53      -8.2125      2.00000
     54      -8.1332      2.00000
     55      -8.1135      2.00000
     56      -7.9873      2.00000
     57      -7.5383      2.00000
     58      -7.5193      2.00000
     59      -7.4931      2.00000
     60      -7.4721      2.00000
     61      -7.3995      2.00000
     62      -7.3766      2.00000
     63      -7.3630      2.00000
     64      -7.3460      2.00000
     65      -7.0976      2.00000
     66      -7.0908      2.00000
     67      -7.0755      2.00000
     68      -7.0473      2.00000
     69      -6.7530      2.00000
     70      -6.6876      2.00000
     71      -6.6781      2.00000
     72      -6.6448      2.00000
     73      -6.5762      2.00000
     74      -6.5559      2.00000
     75      -6.4778      2.00000
     76      -6.4297      2.00000
     77      -6.3236      2.00000
     78      -6.3142      2.00000
     79      -6.2463      2.00000
     80      -6.2013      2.00000
     81      -5.9886      2.00000
     82      -5.9270      2.00000
     83      -5.8107      2.00000
     84      -5.7798      2.00000
     85      -5.6411      2.00000
     86      -5.6101      2.00000
     87      -5.5741      2.00000
     88      -5.5394      2.00000
     89      -5.5065      2.00000
     90      -5.4888      2.00000
     91      -5.4196      2.00000
     92      -5.3673      2.00000
     93      -5.2246      2.00000
     94      -5.1648      2.00000
     95      -5.1195      2.00000
     96      -5.1047      2.00000
     97      -4.8885      2.00000
     98      -4.8318      2.00000
     99      -4.7773      2.00000
    100      -4.7370      2.00000
    101      -4.6978      2.00000
    102      -4.6712      2.00000
    103      -4.6252      2.00000
    104      -4.6143      2.00000
    105      -4.5852      2.00000
    106      -4.5148      2.00000
    107      -4.4637      2.00000
    108      -4.4264      2.00000
    109      -4.2665      2.00000
    110      -4.2493      2.00000
    111      -4.2418      2.00000
    112      -4.2177      2.00000
    113      -4.1143      2.00000
    114      -4.0420      2.00000
    115      -4.0114      2.00000
    116      -3.8823      2.00000
    117      -3.3351      2.00000
    118      -3.1307      2.00000
    119      -2.9362      2.00000
    120      -2.8812      2.00000
    121      -2.8047      2.00000
    122      -2.7644      2.00000
    123      -2.6232      2.00000
    124      -2.5342      2.00000
    125      -2.4782      2.00000
    126      -2.4229      2.00000
    127      -2.3660      2.00000
    128      -2.3350      2.00000
    129      -2.2981      2.00000
    130      -2.2741      2.00000
    131      -2.2441      2.00000
    132      -2.2140      2.00000
    133      -2.1729      2.00000
    134      -2.1130      2.00000
    135      -2.0785      2.00000
    136      -2.0462      2.00000
    137      -2.0143      2.00000
    138      -1.9906      2.00000
    139      -1.9612      2.00000
    140      -1.9292      2.00000
    141      -1.8608      2.00000
    142      -1.8000      2.00000
    143      -1.7527      2.00000
    144      -1.7388      2.00000
    145      -1.4816      2.00000
    146      -1.4491      2.00000
    147      -1.3482      2.00000
    148      -1.2889      2.00000
    149      -1.2279      2.00000
    150      -1.1698      2.00000
    151      -1.1357      2.00000
    152      -1.1061      2.00000
    153      -0.9566      2.00083
    154      -0.8911      2.01299
    155      -0.8305      2.05906
    156      -0.7750      2.02333
    157       3.5989      0.00000
    158       3.6413      0.00000
    159       3.7017      0.00000
    160       3.7650      0.00000
    161       3.8298      0.00000
    162       3.8746      0.00000
    163       3.9060      0.00000
    164       3.9510      0.00000
    165       4.1347      0.00000
    166       4.2164      0.00000
    167       4.2614      0.00000
    168       4.3352      0.00000
    169       5.0676      0.00000
    170       5.4350      0.00000
    171       5.5024      0.00000
    172       5.7113      0.00000
    173       5.8467      0.00000
    174       5.9915      0.00000
    175       6.0456      0.00000
    176       6.1660      0.00000
    177       6.3448      0.00000
    178       6.3963      0.00000
    179       6.4611      0.00000
    180       6.6026      0.00000
    181       7.0555      0.00000
    182       7.1063      0.00000
    183       7.2677      0.00000
    184       7.3391      0.00000
    185       7.6649      0.00000
    186       7.7627      0.00000
    187       7.8527      0.00000
    188       7.9503      0.00000
    189       8.0365      0.00000
    190       8.0690      0.00000
    191       8.1393      0.00000
    192       8.2206      0.00000
    193       8.3411      0.00000
    194       8.3683      0.00000
    195       8.4267      0.00000
    196       8.4788      0.00000
    197       8.6129      0.00000
    198       8.6652      0.00000
    199       8.8270      0.00000
    200       8.9436      0.00000
    201       9.0505      0.00000
    202       9.1133      0.00000
    203       9.1676      0.00000
    204       9.2746      0.00000
    205       9.3033      0.00000
    206       9.4121      0.00000
    207       9.5098      0.00000
    208       9.5708      0.00000
    209       9.6616      0.00000
    210       9.7459      0.00000
    211       9.8136      0.00000
    212       9.8989      0.00000
    213       9.9837      0.00000
    214      10.0334      0.00000
    215      10.1068      0.00000
    216      10.1501      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.961 -15.835   0.100   0.036   0.031  -0.126  -0.046  -0.039
-15.835  19.370  -0.127  -0.046  -0.039   0.161   0.058   0.050
  0.100  -0.127  -9.503  -0.016  -0.071  11.613   0.021   0.095
  0.036  -0.046  -0.016  -9.401  -0.029   0.021  11.478   0.040
  0.031  -0.039  -0.071  -0.029  -9.399   0.095   0.040  11.474
 -0.126   0.161  11.613   0.021   0.095 -14.081  -0.028  -0.127
 -0.046   0.058   0.021  11.478   0.040  -0.028 -13.900  -0.054
 -0.039   0.050   0.095   0.040  11.474  -0.127  -0.054 -13.895
 total augmentation occupancy for first ion, spin component:           1
  2.760   0.468  -0.417  -0.136  -0.162  -0.184  -0.061  -0.069
  0.468   0.154  -0.364  -0.126  -0.126  -0.095  -0.032  -0.035
 -0.417  -0.364   2.458   0.162   0.184   0.431   0.058   0.122
 -0.136  -0.126   0.162   2.023  -0.016   0.057   0.215   0.028
 -0.162  -0.126   0.184  -0.016   2.198   0.122   0.028   0.255
 -0.184  -0.095   0.431   0.057   0.122   0.094   0.018   0.034
 -0.061  -0.032   0.058   0.215   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.122   0.028   0.255   0.034   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.571   3.559   0.000   5.130
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.563   0.000   5.133
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.132
 19        1.570   3.561   0.000   5.131
 20        1.570   3.561   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.562   0.000   5.133
 23        1.570   3.562   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.708   0.000   2.583
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.581
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.626   0.043   0.000   0.669
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.663
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.756   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.941 131.270  39.663 249.873

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.53: real time    7.53
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3833.13534 -2966.55049 -3819.02045     1.15604    -0.47419    -0.31256
  Hartree  3196.66084  3660.99188  3275.18914     0.24665     0.10204     0.00423
  E(xc)   -1437.40876 -1435.01231 -1436.88717     0.00096    -0.00039    -0.00060
  Local   -3196.46253 -4498.89252 -3309.71558    -1.16355     0.17310     0.20706
  n-local  -948.44530  -979.40160  -965.29263    -0.00707     0.01263     0.02186
  augment   313.69129   319.30605   317.86922    -0.01128     0.00450    -0.00290
  Kinetic  5261.04608  5254.45741  5293.43821    -0.15721     0.12631     0.01320
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.14001     0.09217     0.77449     0.06454    -0.05600    -0.06971
  in kB       2.39024     0.19325     1.62387     0.13531    -0.11741    -0.14616
  external pressure =        1.40 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.997E+02 -.901E+02 -.114E+03   -.877E+02 0.129E+03 0.128E+03   -.121E+02 -.394E+02 -.144E+02   -.128E-02 0.322E-02 0.276E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.371E-02 -.246E-03 -.222E-02
   0.100E+03 0.910E+02 -.114E+03   -.884E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.427E-02 -.677E-03 0.269E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.351E-02 0.608E-03 -.292E-02
   0.847E+02 -.980E+02 -.106E+03   -.125E+03 0.903E+02 0.118E+03   0.396E+02 0.772E+01 -.119E+02   0.861E-04 0.102E-02 0.181E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.183E-02 -.318E-03 -.257E-02
   0.835E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.746E+01 -.117E+02   0.496E-02 0.409E-03 0.212E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.290E-02 0.488E-03 -.294E-02
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.768E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.148E-02 -.700E-03 0.229E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.149E-02 -.520E-03 -.940E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.109E-02 0.655E-03 0.165E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.158E-02 -.129E-03 -.253E-02
   -.642E+02 -.752E+02 0.128E+03   0.473E+02 0.108E+03 -.147E+03   0.169E+02 -.327E+02 0.194E+02   -.516E-02 -.350E-03 0.178E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.417E-02 0.598E-05 -.137E-02
   -.641E+02 0.753E+02 0.128E+03   0.471E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.519E-02 -.286E-03 0.114E-02
   0.641E+02 -.753E+02 0.128E+03   -.471E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.472E-02 -.268E-03 -.193E-02
   -.819E+02 -.160E+03 -.482E+01   0.912E+02 0.183E+03 -.287E+02   -.930E+01 -.228E+02 0.335E+02   0.225E-02 -.114E-02 0.261E-02
   0.820E+02 0.160E+03 -.485E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.114E-02 0.835E-03 -.267E-02
   -.820E+02 0.160E+03 -.486E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.261E-02 -.116E-02 0.251E-02
   0.820E+02 -.160E+03 -.483E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.143E-02 0.801E-03 -.209E-02
   0.995E+01 -.161E+03 0.415E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.338E+02   0.504E-03 -.247E-03 0.137E-03
   -.993E+01 0.161E+03 0.402E+01   0.198E+02 -.185E+03 0.298E+02   -.982E+01 0.245E+02 -.339E+02   0.538E-03 0.182E-02 -.401E-03
   0.996E+01 0.161E+03 0.412E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.339E+02   -.120E-03 -.842E-03 -.902E-03
   -.991E+01 -.161E+03 0.420E+01   0.197E+02 0.185E+03 0.296E+02   -.983E+01 -.245E+02 -.338E+02   -.796E-03 0.106E-02 0.755E-03
   -.606E+02 0.788E+02 0.417E+02   0.655E+02 -.836E+02 -.458E+02   -.433E+01 0.484E+01 0.393E+01   -.466E-02 0.729E-03 0.147E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.159E-02 -.442E-03 -.160E-02
   -.587E+02 -.811E+02 0.410E+02   0.631E+02 0.861E+02 -.450E+02   -.438E+01 -.493E+01 0.395E+01   0.415E-02 -.578E-03 0.146E-02
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.302E-02 0.375E-03 -.201E-02
   0.424E+02 0.387E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   -.269E-02 -.795E-04 0.139E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.252E-02 -.108E-03 -.107E-02
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.301E+01 -.343E+01 -.637E+01   0.316E-02 0.195E-03 0.120E-02
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.301E+01 0.343E+01 -.637E+01   -.255E-02 -.392E-03 -.152E-02
   -.271E+02 0.110E+03 -.466E+01   0.274E+02 -.118E+03 0.450E+01   -.290E+00 0.777E+01 0.152E+00   0.106E-02 -.135E-03 0.119E-02
   0.271E+02 -.110E+03 -.469E+01   -.274E+02 0.118E+03 0.456E+01   0.288E+00 -.777E+01 0.149E+00   -.300E-03 0.429E-03 -.175E-02
   -.271E+02 -.110E+03 -.470E+01   0.274E+02 0.118E+03 0.455E+01   -.289E+00 -.776E+01 0.150E+00   -.756E-03 -.160E-03 0.717E-03
   0.271E+02 0.110E+03 -.466E+01   -.274E+02 -.118E+03 0.451E+01   0.290E+00 0.777E+01 0.154E+00   0.448E-03 0.652E-03 -.166E-03
   -.328E+02 0.358E+02 0.223E+02   0.358E+02 -.394E+02 -.251E+02   -.315E+01 0.366E+01 0.288E+01   -.893E-03 0.312E-04 0.384E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.316E+01 -.372E+01 0.292E+01   0.531E-03 0.153E-04 -.269E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.815E-03 -.362E-04 0.306E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.602E-03 0.331E-04 -.528E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.911E-03 0.132E-03 0.486E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.747E-03 -.129E-04 -.373E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.981E-03 0.131E-03 0.419E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.777E-03 -.869E-04 -.545E-03
   -.709E+01 0.548E+02 -.733E+00   0.740E+01 -.605E+02 0.634E+00   -.311E+00 0.569E+01 0.953E-01   0.373E-03 0.435E-04 0.309E-03
   0.709E+01 -.548E+02 -.747E+00   -.740E+01 0.604E+02 0.650E+00   0.312E+00 -.569E+01 0.942E-01   -.583E-04 -.334E-04 -.418E-03
   -.709E+01 -.548E+02 -.753E+00   0.740E+01 0.604E+02 0.658E+00   -.311E+00 -.569E+01 0.936E-01   -.189E-03 0.794E-04 0.187E-03
   0.709E+01 0.548E+02 -.741E+00   -.741E+01 -.604E+02 0.643E+00   0.312E+00 0.569E+01 0.947E-01   0.125E-03 0.686E-04 -.796E-04
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.510E+00 -.593E+01 0.257E+01   -.708E-03 0.181E-03 0.492E-03
   0.117E+02 0.278E+02 0.234E+02   -.123E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.311E-03 -.220E-03 -.236E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.543E-03 0.211E-03 0.400E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.359E-03 -.140E-03 -.578E-03
   0.362E+01 0.243E+02 0.304E+02   -.289E+01 -.290E+02 -.352E+02   -.728E+00 0.464E+01 0.479E+01   -.751E-03 0.976E-05 0.545E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.271E-03 -.107E-03 -.240E-03
   0.362E+01 -.244E+02 0.305E+02   -.289E+01 0.290E+02 -.353E+02   -.727E+00 -.464E+01 0.479E+01   0.690E-03 -.933E-04 0.464E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.326E-03 -.415E-04 -.615E-03
   -.389E+02 0.797E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.986E-03 0.182E-04 0.117E-03
   0.389E+02 -.802E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.627E-03 -.629E-04 -.444E-04
   -.389E+02 -.803E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.760E-03 0.358E-04 0.163E-03
   0.389E+02 0.800E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.684E-03 -.591E-04 -.323E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.575E-03 0.676E-04 -.150E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.696E-03 -.221E-03 0.150E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.504E-03 0.151E-03 0.160E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.755E-03 -.944E-04 -.852E-04
   0.157E+02 0.323E+02 -.306E+02   -.152E+02 -.375E+02 0.352E+02   -.434E+00 0.528E+01 -.467E+01   0.369E-03 0.326E-04 -.232E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.434E+00 -.528E+01 -.467E+01   -.553E-03 -.994E-04 0.531E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.367E-03 -.253E-04 0.174E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.557E-03 -.532E-04 -.508E-04
   -.511E+02 0.312E+00 0.463E+02   0.560E+02 0.161E+00 -.492E+02   -.495E+01 -.483E+00 0.292E+01   -.278E-02 0.476E-03 0.153E-02
   0.511E+02 -.352E+00 0.464E+02   -.561E+02 -.107E+00 -.493E+02   0.495E+01 0.464E+00 0.294E+01   0.106E-02 -.583E-03 -.923E-03
   -.511E+02 -.373E+00 0.464E+02   0.560E+02 -.878E-01 -.493E+02   -.495E+01 0.466E+00 0.294E+01   0.214E-02 0.297E-03 0.184E-02
   0.511E+02 0.341E+00 0.463E+02   -.560E+02 0.122E+00 -.493E+02   0.495E+01 -.468E+00 0.294E+01   -.132E-02 -.419E-03 -.220E-02
   0.140E+03 0.201E+02 0.401E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.211E-02 0.709E-04 0.211E-03
   -.140E+03 -.201E+02 0.407E+01   0.168E+03 0.251E+02 -.197E+02   -.275E+02 -.498E+01 0.156E+02   -.253E-02 -.541E-03 -.214E-03
   0.140E+03 -.201E+02 0.407E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.222E-02 0.132E-03 0.133E-02
   -.140E+03 0.201E+02 0.402E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.245E-02 -.227E-03 -.138E-02
   -.308E+02 0.578E+01 -.118E+01   0.301E+02 -.595E+01 0.107E+01   0.693E+00 0.173E+00 0.106E+00   0.228E-03 -.219E-02 0.603E-02
   0.310E+02 -.555E+01 -.110E+01   -.303E+02 0.569E+01 0.982E+00   -.643E+00 -.145E+00 0.115E+00   -.126E-02 -.735E-04 -.425E-02
   -.309E+02 -.538E+01 -.109E+01   0.302E+02 0.543E+01 0.926E+00   0.683E+00 -.653E-01 0.150E+00   -.768E-02 -.296E-02 0.418E-02
   0.310E+02 0.555E+01 -.111E+01   -.304E+02 -.570E+01 0.997E+00   -.640E+00 0.145E+00 0.114E+00   0.289E-02 0.120E-02 -.594E-02
 -----------------------------------------------------------------------------------------------
   -.375E+00 -.602E+00 -.868E+02   -.203E-12 -.195E-12 0.281E-12   0.373E+00 0.602E+00 0.866E+02   -.205E-02 -.439E-03 -.166E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.105303     -0.077847     -0.011932
      5.85174      4.41008      7.77832         0.009317     -0.000159      0.002933
      7.23227      0.58482      2.05292        -0.001959     -0.004203      0.002952
      1.49040      7.06570      7.77832         0.007723      0.001471      0.002229
      1.17849      1.78907      2.03720        -0.317079     -0.050837      0.080484
      7.54419      5.86146      7.76259         0.002885     -0.006032      0.002804
      5.53982      2.03619      2.03720         0.006567     -0.009002      0.001963
      3.18285      5.61433      7.76259         0.001206      0.006774      0.001499
      3.88750      5.58035      0.47905        -0.003047      0.004465     -0.002536
      4.83517      2.07017      6.20445         0.002175     -0.001875     -0.000643
      8.24884      5.89543      0.47905         0.000235     -0.000070     -0.001036
      0.47384      1.75509      6.20445         0.000696      0.000547     -0.002707
      2.19921      7.04183      0.44383        -0.002458      0.002403     -0.002117
      6.52346      0.60869      6.16923        -0.002047     -0.000348     -0.000763
      6.56055      4.43396      0.44383         0.004950      0.001532      0.000039
      2.16213      3.21657      6.16923        -0.004228     -0.000857     -0.001632
      4.95944      4.93485      3.06032         0.002867     -0.003782     -0.003839
      3.76324      2.71567      8.78572        -0.003068      0.003439     -0.010660
      0.59810      6.54093      3.06032         0.002407      0.007662     -0.008180
      8.12457      1.10959      8.78572        -0.001250     -0.004983     -0.003766
      4.40000      4.87738      5.22096        -0.000816     -0.005126      0.004806
      4.32268      2.77314     10.94636         0.001495      0.008064     -0.003685
      0.03866      6.59841      5.22096         0.000693      0.007974      0.000545
      8.68401      1.05212     10.94636         0.002241     -0.004266      0.006397
      2.36494      2.12406      1.73943         0.529928      0.069803     -0.124135
      6.35023      5.52646      7.46483        -0.015944      0.016115     -0.014198
      6.73378      1.70120      1.73943         0.006245      0.020811     -0.012529
      1.98889      5.94933      7.46483        -0.013534     -0.017305     -0.014231
      2.81168      6.04831      0.95156        -0.003506     -0.010523      0.016411
      5.91099      1.60222      6.67695         0.004501      0.008487      0.013381
      7.17302      5.42748      0.95156        -0.007291      0.005359      0.012414
      1.54966      2.22304      6.67695         0.007217     -0.006712      0.014086
      4.70718      4.30298      4.13649        -0.000888      0.012652      0.001457
      4.01549      3.34754      9.86189         0.002899     -0.015671      0.012116
      0.34584      7.17281      4.13649        -0.001397     -0.016297      0.007823
      8.37683      0.47772      9.86189         0.000234      0.013065      0.002217
      2.98832      1.39735      1.17067        -0.086209      0.066009      0.045185
      5.73435      6.25318      6.89606         0.001056     -0.002278      0.001095
      7.34966      2.42791      1.17067        -0.001351     -0.001516      0.000534
      1.37301      5.22261      6.89606         0.001030      0.002178      0.001088
      2.37727      5.57205      1.85315         0.001651     -0.000316     -0.000727
      6.34540      2.07847      7.57855        -0.000334     -0.001083     -0.000529
      6.73861      5.90374      1.85315         0.000124     -0.001280     -0.000512
      1.98406      1.74679      7.57855        -0.000182      0.001243     -0.000530
      4.76269      3.19589      4.11436        -0.000398      0.001486     -0.001723
      3.95998      4.45464      9.83976         0.000037     -0.000793     -0.001219
      0.40136      0.62937      4.11436        -0.000898     -0.001046      0.000548
      8.32132      7.02115      9.83976         0.000276      0.001214     -0.000913
      0.71609      4.85159      3.46300         0.000511      0.001582      0.000335
      8.00658      2.79893      9.18840         0.000714     -0.001712      0.001365
      5.07743      6.62420      3.46300        -0.000980     -0.003252      0.001156
      3.64524      1.02633      9.18840         0.000859      0.002798      0.001677
      0.74117      3.15247      3.13074        -0.005697      0.019739      0.017705
      7.98150      4.49805      8.85614         0.003022     -0.007807      0.007992
      5.10251      0.67279      3.13074        -0.003844     -0.006751      0.007184
      3.62016      6.97773      8.85614         0.003125      0.008032      0.008388
      1.38574      3.72703      4.60455        -0.001021      0.002488     -0.007233
      7.33694      3.92350     10.32994         0.002366     -0.002487     -0.006739
      5.74708      0.09823      4.60455        -0.003291     -0.002843     -0.007305
      2.97560      7.55229     10.32994         0.002947      0.003139     -0.006260
      7.95018      4.68042      4.99747         0.003523     -0.003897     -0.001815
      0.77249      2.97011     10.72287        -0.003076      0.004534     -0.003104
      3.58884      6.79537      4.99747         0.003996      0.003626     -0.001569
      5.13383      0.85515     10.72287        -0.004386     -0.003595     -0.001249
      8.13240      3.03149      5.17369        -0.000731      0.006819     -0.003556
      0.59027      4.61903     10.89909         0.000967     -0.006543     -0.003681
      3.77106      0.79377      5.17369        -0.000562     -0.006789     -0.004171
      4.95161      6.85675     10.89909         0.000194      0.006824     -0.003598
      0.63090      3.88174      3.88237         0.008779     -0.009358     -0.004396
      8.09177      3.76879      9.60776        -0.009641      0.004922     -0.001544
      4.99224      7.59405      3.88237         0.009061      0.005874     -0.001514
      3.73043      0.05648      9.60776        -0.009398     -0.005734     -0.001403
      8.04581      3.79255      4.47702        -0.011251     -0.004631      0.003192
      0.67686      3.85797     10.20242         0.010603      0.004022      0.003755
      3.68447      0.03271      4.47702        -0.010824      0.004069      0.004123
      5.03820      7.61781     10.20242         0.011330     -0.004295      0.002730
      4.72373      3.82033      1.26521        -0.015266     -0.008047      0.001638
      3.99894      3.83020      6.99060        -0.000346     -0.000760     -0.001556
      0.36239      0.00493      1.26521        -0.008247     -0.019185     -0.009570
      8.36028      7.64559      6.99060        -0.000906      0.000671     -0.001242
 -----------------------------------------------------------------------------------
    total drift:                               -0.003471     -0.000152     -0.157558


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.61988548 eV

  energy  without entropy=     -482.63725039  energy(sigma->0) =     -482.62567378

 d Force =-0.3339250E-03[-0.795E-02, 0.728E-02]  d Energy =-0.2571958E-03-0.767E-04
 d Force =-0.9477813E+00[-0.983E+00,-0.913E+00]  d Ewald  =-0.9475210E+00-0.260E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  25/ 66
  Displacement:        2/  2
  Total:              50/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.01: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.91: real time    0.91
     LOOP+:  cpu time   47.26: real time   48.18


----------------------------------------- Iteration   52(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.78: real time    4.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.88: real time    4.88

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.9781334E-04  (-0.2507330E-01)
 number of electron     312.0020638 magnetization 
 augmentation part       51.5883368 magnetization 

 Broyden mixing:
  rms(total) = 0.15577E-01    rms(broyden)= 0.15546E-01
  rms(prec ) = 0.18208E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.45429148
  -Hartree energ DENC   =    -10132.96131972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34771648
  PAW double counting   =     28144.72361756   -28905.86352316
  entropy T*S    EENTRO =         0.01744166
  eigenvalues    EBANDS =     -2544.81882326
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61998345 eV

  energy without entropy =     -482.63742511  energy(sigma->0) =     -482.62579734


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.58: real time    5.58
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.66: real time    5.68

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) :-0.6204491E-04  (-0.4594496E-03)
 number of electron     312.0020638 magnetization 
 augmentation part       51.5883996 magnetization 

 Broyden mixing:
  rms(total) = 0.10038E-01    rms(broyden)= 0.10035E-01
  rms(prec ) = 0.11409E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4481
  1.4481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.45429148
  -Hartree energ DENC   =    -10132.96575855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34869805
  PAW double counting   =     28145.30200192   -28906.44070848
  entropy T*S    EENTRO =         0.01748671
  eigenvalues    EBANDS =     -2544.81667214
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62004549 eV

  energy without entropy =     -482.63753221  energy(sigma->0) =     -482.62587440


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.30: real time    6.30
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.37: real time    6.39

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.1421994E-03  (-0.2478594E-04)
 number of electron     312.0020638 magnetization 
 augmentation part       51.5882740 magnetization 

 Broyden mixing:
  rms(total) = 0.41894E-02    rms(broyden)= 0.41880E-02
  rms(prec ) = 0.49589E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6058
  0.8532  2.3584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.45429148
  -Hartree energ DENC   =    -10132.96746601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34942615
  PAW double counting   =     28145.53431317   -28906.67546767
  entropy T*S    EENTRO =         0.01748482
  eigenvalues    EBANDS =     -2544.81310075
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61990329 eV

  energy without entropy =     -482.63738812  energy(sigma->0) =     -482.62573157


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.71: real time    5.72
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.79: real time    5.80

 eigenvalue-minimisations  :  4872
 total energy-change (2. order) : 0.2697356E-04  (-0.1314314E-04)
 number of electron     312.0020638 magnetization 
 augmentation part       51.5883012 magnetization 

 Broyden mixing:
  rms(total) = 0.13026E-02    rms(broyden)= 0.13014E-02
  rms(prec ) = 0.16016E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3672
  2.2937  0.9039  0.9039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.45429148
  -Hartree energ DENC   =    -10132.95831392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34943642
  PAW double counting   =     28145.67916226   -28906.81990463
  entropy T*S    EENTRO =         0.01750527
  eigenvalues    EBANDS =     -2544.82266872
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61987632 eV

  energy without entropy =     -482.63738159  energy(sigma->0) =     -482.62571141


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.57: real time    5.57
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.65: real time    5.66

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.1255571E-06  (-0.3174846E-05)
 number of electron     312.0020638 magnetization 
 augmentation part       51.5882765 magnetization 

 Broyden mixing:
  rms(total) = 0.79499E-03    rms(broyden)= 0.79435E-03
  rms(prec ) = 0.94338E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2589
  2.2734  1.0416  0.8603  0.8603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.45429148
  -Hartree energ DENC   =    -10132.95637701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34936505
  PAW double counting   =     28145.67714945   -28906.81760858
  entropy T*S    EENTRO =         0.01751045
  eigenvalues    EBANDS =     -2544.82482281
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61987645 eV

  energy without entropy =     -482.63738690  energy(sigma->0) =     -482.62571326


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.64: real time    5.65
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.68: real time    5.70

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) :-0.1069152E-06  (-0.4028241E-06)
 number of electron     312.0020638 magnetization 
 augmentation part       51.5882765 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.45429148
  -Hartree energ DENC   =    -10132.95343369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34924873
  PAW double counting   =     28145.68221416   -28906.82175377
  entropy T*S    EENTRO =         0.01751132
  eigenvalues    EBANDS =     -2544.82857030
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61987655 eV

  energy without entropy =     -482.63738787  energy(sigma->0) =     -482.62571366


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8884
   2-  1s   -505.8712
   3-  1s   -505.8677
   4-  1s   -505.8710
   5-  1s   -506.0013
   6-  1s   -506.0282
   7-  1s   -506.0272
   8-  1s   -506.0285
   9-  1s   -506.0330
  10-  1s   -506.0343
  11-  1s   -506.0301
  12-  1s   -506.0336
  13-  1s   -506.1448
  14-  1s   -506.1488
  15-  1s   -506.1458
  16-  1s   -506.1489
  17-  1s   -505.9780
  18-  1s   -505.9749
  19-  1s   -505.9722
  20-  1s   -505.9732
  21-  1s   -505.9195
  22-  1s   -505.9177
  23-  1s   -505.9156
  24-  1s   -505.9139
  25-  1s   -267.2489
  26-  1s   -267.2587
  27-  1s   -267.2562
  28-  1s   -267.2587
  29-  1s   -267.3741
  30-  1s   -267.3757
  31-  1s   -267.3731
  32-  1s   -267.3755
  33-  1s   -267.2789
  34-  1s   -267.2761
  35-  1s   -267.2732
  36-  1s   -267.2733
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3133
  70-  1s   -378.3142
  71-  1s   -378.3146
  72-  1s   -378.3134
  73-  1s   -376.6141
  74-  1s   -376.6133
  75-  1s   -376.6135
  76-  1s   -376.6124
  77-  1s  -9518.5499  2s  -1151.9937  2p   -997.6440  3s   -123.5785  3p    -77.7759
     
  78-  1s  -9518.5467  2s  -1151.9907  2p   -997.6409  3s   -123.5747  3p    -77.7720
     
  79-  1s  -9518.5376  2s  -1151.9816  2p   -997.6319  3s   -123.5661  3p    -77.7634
     
  80-  1s  -9518.5458  2s  -1151.9899  2p   -997.6401  3s   -123.5739  3p    -77.7712
     

 E-fermi :  -0.6859     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0712      2.00000
      2     -22.0273      2.00000
      3     -21.9430      2.00000
      4     -21.9405      2.00000
      5     -21.8771      2.00000
      6     -21.8692      2.00000
      7     -21.8356      2.00000
      8     -21.8235      2.00000
      9     -21.8115      2.00000
     10     -21.7982      2.00000
     11     -21.7879      2.00000
     12     -21.7688      2.00000
     13     -20.0417      2.00000
     14     -20.0343      2.00000
     15     -20.0318      2.00000
     16     -20.0305      2.00000
     17     -19.8471      2.00000
     18     -19.7966      2.00000
     19     -19.6597      2.00000
     20     -19.6550      2.00000
     21     -19.6048      2.00000
     22     -19.5861      2.00000
     23     -19.5566      2.00000
     24     -19.5430      2.00000
     25     -19.5206      2.00000
     26     -19.4815      2.00000
     27     -19.4685      2.00000
     28     -19.4671      2.00000
     29     -14.4692      2.00000
     30     -14.4678      2.00000
     31     -14.4615      2.00000
     32     -14.4603      2.00000
     33      -9.9372      2.00000
     34      -9.8829      2.00000
     35      -9.8623      2.00000
     36      -9.8052      2.00000
     37      -9.7374      2.00000
     38      -9.6693      2.00000
     39      -9.5952      2.00000
     40      -9.5885      2.00000
     41      -9.2662      2.00000
     42      -9.1485      2.00000
     43      -9.1284      2.00000
     44      -9.0359      2.00000
     45      -8.5990      2.00000
     46      -8.5967      2.00000
     47      -8.5917      2.00000
     48      -8.5705      2.00000
     49      -8.5231      2.00000
     50      -8.5176      2.00000
     51      -8.2619      2.00000
     52      -8.2444      2.00000
     53      -8.2320      2.00000
     54      -8.2242      2.00000
     55      -7.8159      2.00000
     56      -7.6456      2.00000
     57      -7.6294      2.00000
     58      -7.6106      2.00000
     59      -7.5389      2.00000
     60      -7.4442      2.00000
     61      -7.4302      2.00000
     62      -7.4213      2.00000
     63      -7.3524      2.00000
     64      -7.3368      2.00000
     65      -7.1518      2.00000
     66      -7.1363      2.00000
     67      -7.1277      2.00000
     68      -7.0486      2.00000
     69      -6.8057      2.00000
     70      -6.7713      2.00000
     71      -6.7405      2.00000
     72      -6.7293      2.00000
     73      -6.6534      2.00000
     74      -6.5498      2.00000
     75      -6.4871      2.00000
     76      -6.3991      2.00000
     77      -6.2675      2.00000
     78      -6.2098      2.00000
     79      -6.1129      2.00000
     80      -6.0854      2.00000
     81      -6.0558      2.00000
     82      -5.9099      2.00000
     83      -5.7595      2.00000
     84      -5.7170      2.00000
     85      -5.6821      2.00000
     86      -5.5986      2.00000
     87      -5.5766      2.00000
     88      -5.5560      2.00000
     89      -5.4975      2.00000
     90      -5.4508      2.00000
     91      -5.4205      2.00000
     92      -5.4044      2.00000
     93      -5.3028      2.00000
     94      -5.2341      2.00000
     95      -5.1438      2.00000
     96      -5.0664      2.00000
     97      -4.9879      2.00000
     98      -4.9606      2.00000
     99      -4.8255      2.00000
    100      -4.7712      2.00000
    101      -4.7562      2.00000
    102      -4.6346      2.00000
    103      -4.5872      2.00000
    104      -4.5707      2.00000
    105      -4.5195      2.00000
    106      -4.4836      2.00000
    107      -4.4409      2.00000
    108      -4.4206      2.00000
    109      -4.2620      2.00000
    110      -4.2444      2.00000
    111      -4.2045      2.00000
    112      -4.1363      2.00000
    113      -4.1001      2.00000
    114      -3.8968      2.00000
    115      -3.7731      2.00000
    116      -3.7679      2.00000
    117      -3.7471      2.00000
    118      -3.3505      2.00000
    119      -2.9811      2.00000
    120      -2.8435      2.00000
    121      -2.8102      2.00000
    122      -2.7236      2.00000
    123      -2.6730      2.00000
    124      -2.6621      2.00000
    125      -2.5926      2.00000
    126      -2.5064      2.00000
    127      -2.4770      2.00000
    128      -2.4445      2.00000
    129      -2.3611      2.00000
    130      -2.3136      2.00000
    131      -2.2926      2.00000
    132      -2.2902      2.00000
    133      -2.2059      2.00000
    134      -2.1695      2.00000
    135      -2.1091      2.00000
    136      -2.0880      2.00000
    137      -2.0766      2.00000
    138      -2.0570      2.00000
    139      -1.8715      2.00000
    140      -1.8651      2.00000
    141      -1.8262      2.00000
    142      -1.6523      2.00000
    143      -1.6405      2.00000
    144      -1.6288      2.00000
    145      -1.3523      2.00000
    146      -1.3065      2.00000
    147      -1.3048      2.00000
    148      -1.2428      2.00000
    149      -1.2410      2.00000
    150      -1.2144      2.00000
    151      -1.1642      2.00000
    152      -1.0565      2.00000
    153      -1.0258      2.00002
    154      -0.8168      2.06898
    155      -0.7497      1.87227
    156      -0.6992      1.22340
    157       3.5927      0.00000
    158       3.6319      0.00000
    159       3.6932      0.00000
    160       3.7655      0.00000
    161       3.7877      0.00000
    162       3.8897      0.00000
    163       4.0255      0.00000
    164       4.0748      0.00000
    165       4.1143      0.00000
    166       4.1283      0.00000
    167       4.2167      0.00000
    168       4.3954      0.00000
    169       4.6184      0.00000
    170       5.1031      0.00000
    171       5.7014      0.00000
    172       5.8607      0.00000
    173       6.0737      0.00000
    174       6.1384      0.00000
    175       6.3193      0.00000
    176       6.3983      0.00000
    177       6.5795      0.00000
    178       6.5961      0.00000
    179       6.7138      0.00000
    180       6.7668      0.00000
    181       6.8681      0.00000
    182       7.1116      0.00000
    183       7.1321      0.00000
    184       7.4112      0.00000
    185       7.4689      0.00000
    186       7.6087      0.00000
    187       7.7291      0.00000
    188       7.7437      0.00000
    189       7.8674      0.00000
    190       7.9208      0.00000
    191       8.0120      0.00000
    192       8.2309      0.00000
    193       8.2321      0.00000
    194       8.2648      0.00000
    195       8.3166      0.00000
    196       8.4381      0.00000
    197       8.5589      0.00000
    198       8.7077      0.00000
    199       8.7352      0.00000
    200       8.7641      0.00000
    201       8.9248      0.00000
    202       9.0857      0.00000
    203       9.2597      0.00000
    204       9.2761      0.00000
    205       9.2807      0.00000
    206       9.3790      0.00000
    207       9.4434      0.00000
    208       9.5963      0.00000
    209       9.7433      0.00000
    210       9.7471      0.00000
    211       9.7590      0.00000
    212       9.9048      0.00000
    213       9.9967      0.00000
    214      10.1728      0.00000
    215      10.1796      0.00000
    216      10.1927      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0449      2.00000
      2     -22.0061      2.00000
      3     -21.9841      2.00000
      4     -21.9614      2.00000
      5     -21.8649      2.00000
      6     -21.8557      2.00000
      7     -21.8375      2.00000
      8     -21.8319      2.00000
      9     -21.8110      2.00000
     10     -21.8027      2.00000
     11     -21.7858      2.00000
     12     -21.7732      2.00000
     13     -20.0389      2.00000
     14     -20.0342      2.00000
     15     -20.0330      2.00000
     16     -20.0313      2.00000
     17     -19.8050      2.00000
     18     -19.7618      2.00000
     19     -19.7141      2.00000
     20     -19.6919      2.00000
     21     -19.5835      2.00000
     22     -19.5655      2.00000
     23     -19.5512      2.00000
     24     -19.5425      2.00000
     25     -19.5194      2.00000
     26     -19.4965      2.00000
     27     -19.4791      2.00000
     28     -19.4723      2.00000
     29     -14.4672      2.00000
     30     -14.4658      2.00000
     31     -14.4633      2.00000
     32     -14.4619      2.00000
     33      -9.9211      2.00000
     34      -9.8911      2.00000
     35      -9.8376      2.00000
     36      -9.8093      2.00000
     37      -9.7155      2.00000
     38      -9.6549      2.00000
     39      -9.6392      2.00000
     40      -9.6156      2.00000
     41      -9.2356      2.00000
     42      -9.1763      2.00000
     43      -9.0557      2.00000
     44      -9.0208      2.00000
     45      -8.6120      2.00000
     46      -8.6030      2.00000
     47      -8.5879      2.00000
     48      -8.5776      2.00000
     49      -8.4762      2.00000
     50      -8.4182      2.00000
     51      -8.3005      2.00000
     52      -8.2586      2.00000
     53      -8.2428      2.00000
     54      -8.1902      2.00000
     55      -8.1115      2.00000
     56      -7.9659      2.00000
     57      -7.5921      2.00000
     58      -7.5281      2.00000
     59      -7.4523      2.00000
     60      -7.4204      2.00000
     61      -7.4188      2.00000
     62      -7.3917      2.00000
     63      -7.3878      2.00000
     64      -7.3554      2.00000
     65      -7.1419      2.00000
     66      -7.1292      2.00000
     67      -7.0789      2.00000
     68      -7.0564      2.00000
     69      -6.7838      2.00000
     70      -6.7313      2.00000
     71      -6.6840      2.00000
     72      -6.6364      2.00000
     73      -6.5898      2.00000
     74      -6.5638      2.00000
     75      -6.4245      2.00000
     76      -6.3969      2.00000
     77      -6.3086      2.00000
     78      -6.2486      2.00000
     79      -6.2152      2.00000
     80      -6.1402      2.00000
     81      -5.9849      2.00000
     82      -5.8516      2.00000
     83      -5.8443      2.00000
     84      -5.7284      2.00000
     85      -5.6910      2.00000
     86      -5.6163      2.00000
     87      -5.5832      2.00000
     88      -5.5575      2.00000
     89      -5.5106      2.00000
     90      -5.4937      2.00000
     91      -5.4314      2.00000
     92      -5.4188      2.00000
     93      -5.1952      2.00000
     94      -5.1623      2.00000
     95      -5.1492      2.00000
     96      -5.0751      2.00000
     97      -4.8661      2.00000
     98      -4.8132      2.00000
     99      -4.7869      2.00000
    100      -4.6917      2.00000
    101      -4.6810      2.00000
    102      -4.6284      2.00000
    103      -4.6249      2.00000
    104      -4.5699      2.00000
    105      -4.5670      2.00000
    106      -4.5134      2.00000
    107      -4.4962      2.00000
    108      -4.4388      2.00000
    109      -4.2519      2.00000
    110      -4.2305      2.00000
    111      -4.1604      2.00000
    112      -4.1445      2.00000
    113      -4.1043      2.00000
    114      -4.0458      2.00000
    115      -4.0252      2.00000
    116      -3.9790      2.00000
    117      -3.6308      2.00000
    118      -3.2890      2.00000
    119      -3.2709      2.00000
    120      -3.1069      2.00000
    121      -2.6454      2.00000
    122      -2.6422      2.00000
    123      -2.5927      2.00000
    124      -2.5400      2.00000
    125      -2.4780      2.00000
    126      -2.4317      2.00000
    127      -2.3998      2.00000
    128      -2.3969      2.00000
    129      -2.3104      2.00000
    130      -2.2717      2.00000
    131      -2.2432      2.00000
    132      -2.2013      2.00000
    133      -2.1928      2.00000
    134      -2.1653      2.00000
    135      -2.1466      2.00000
    136      -2.1203      2.00000
    137      -2.0788      2.00000
    138      -2.0131      2.00000
    139      -1.9766      2.00000
    140      -1.8596      2.00000
    141      -1.8548      2.00000
    142      -1.7255      2.00000
    143      -1.6650      2.00000
    144      -1.6572      2.00000
    145      -1.3654      2.00000
    146      -1.2939      2.00000
    147      -1.2855      2.00000
    148      -1.2718      2.00000
    149      -1.1874      2.00000
    150      -1.1799      2.00000
    151      -1.0912      2.00000
    152      -1.0411      2.00001
    153      -0.9918      2.00013
    154      -0.9072      2.00757
    155      -0.8509      2.04153
    156      -0.8229      2.06563
    157       3.6037      0.00000
    158       3.6754      0.00000
    159       3.7489      0.00000
    160       3.8173      0.00000
    161       3.8520      0.00000
    162       3.8728      0.00000
    163       3.9529      0.00000
    164       3.9874      0.00000
    165       4.0938      0.00000
    166       4.1566      0.00000
    167       4.2221      0.00000
    168       4.3369      0.00000
    169       4.8226      0.00000
    170       5.2860      0.00000
    171       5.2936      0.00000
    172       5.6495      0.00000
    173       6.0298      0.00000
    174       6.0904      0.00000
    175       6.2613      0.00000
    176       6.3013      0.00000
    177       6.5858      0.00000
    178       6.6036      0.00000
    179       6.7461      0.00000
    180       6.8535      0.00000
    181       6.9323      0.00000
    182       7.0514      0.00000
    183       7.1386      0.00000
    184       7.2960      0.00000
    185       7.4431      0.00000
    186       7.5845      0.00000
    187       7.6259      0.00000
    188       7.8731      0.00000
    189       7.9657      0.00000
    190       7.9947      0.00000
    191       8.1629      0.00000
    192       8.1981      0.00000
    193       8.3437      0.00000
    194       8.4203      0.00000
    195       8.4659      0.00000
    196       8.5284      0.00000
    197       8.6291      0.00000
    198       8.7016      0.00000
    199       8.7928      0.00000
    200       8.9022      0.00000
    201       9.0007      0.00000
    202       9.1239      0.00000
    203       9.1628      0.00000
    204       9.2235      0.00000
    205       9.2463      0.00000
    206       9.2989      0.00000
    207       9.3227      0.00000
    208       9.5383      0.00000
    209       9.6533      0.00000
    210       9.7180      0.00000
    211       9.9634      0.00000
    212      10.0202      0.00000
    213      10.0661      0.00000
    214      10.0994      0.00000
    215      10.1432      0.00000
    216      10.1580      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0402      2.00000
      2     -22.0123      2.00000
      3     -21.9339      2.00000
      4     -21.9311      2.00000
      5     -21.9088      2.00000
      6     -21.8965      2.00000
      7     -21.8311      2.00000
      8     -21.8250      2.00000
      9     -21.8111      2.00000
     10     -21.8050      2.00000
     11     -21.7931      2.00000
     12     -21.7754      2.00000
     13     -20.0366      2.00000
     14     -20.0330      2.00000
     15     -20.0318      2.00000
     16     -20.0309      2.00000
     17     -19.8142      2.00000
     18     -19.7787      2.00000
     19     -19.6591      2.00000
     20     -19.6474      2.00000
     21     -19.6411      2.00000
     22     -19.6357      2.00000
     23     -19.5356      2.00000
     24     -19.5309      2.00000
     25     -19.5048      2.00000
     26     -19.4883      2.00000
     27     -19.4769      2.00000
     28     -19.4719      2.00000
     29     -14.4670      2.00000
     30     -14.4660      2.00000
     31     -14.4630      2.00000
     32     -14.4620      2.00000
     33      -9.8452      2.00000
     34      -9.7950      2.00000
     35      -9.7729      2.00000
     36      -9.7059      2.00000
     37      -9.6700      2.00000
     38      -9.6358      2.00000
     39      -9.5733      2.00000
     40      -9.5235      2.00000
     41      -9.4171      2.00000
     42      -9.2911      2.00000
     43      -9.2404      2.00000
     44      -9.1987      2.00000
     45      -8.7078      2.00000
     46      -8.6966      2.00000
     47      -8.5778      2.00000
     48      -8.5741      2.00000
     49      -8.4429      2.00000
     50      -8.4299      2.00000
     51      -8.2642      2.00000
     52      -8.2585      2.00000
     53      -8.2119      2.00000
     54      -8.1828      2.00000
     55      -8.0540      2.00000
     56      -7.9389      2.00000
     57      -7.5551      2.00000
     58      -7.5195      2.00000
     59      -7.4901      2.00000
     60      -7.4633      2.00000
     61      -7.4232      2.00000
     62      -7.3796      2.00000
     63      -7.3591      2.00000
     64      -7.3432      2.00000
     65      -7.1016      2.00000
     66      -7.0981      2.00000
     67      -7.0717      2.00000
     68      -7.0375      2.00000
     69      -6.7314      2.00000
     70      -6.6762      2.00000
     71      -6.6707      2.00000
     72      -6.6222      2.00000
     73      -6.5955      2.00000
     74      -6.5841      2.00000
     75      -6.4905      2.00000
     76      -6.4888      2.00000
     77      -6.3076      2.00000
     78      -6.3016      2.00000
     79      -6.2283      2.00000
     80      -6.2203      2.00000
     81      -6.0034      2.00000
     82      -5.9228      2.00000
     83      -5.7805      2.00000
     84      -5.7524      2.00000
     85      -5.6546      2.00000
     86      -5.5948      2.00000
     87      -5.5805      2.00000
     88      -5.5483      2.00000
     89      -5.5140      2.00000
     90      -5.4618      2.00000
     91      -5.4153      2.00000
     92      -5.3747      2.00000
     93      -5.2130      2.00000
     94      -5.1969      2.00000
     95      -5.0999      2.00000
     96      -5.0975      2.00000
     97      -4.8534      2.00000
     98      -4.8308      2.00000
     99      -4.7727      2.00000
    100      -4.7244      2.00000
    101      -4.6781      2.00000
    102      -4.6638      2.00000
    103      -4.6148      2.00000
    104      -4.5630      2.00000
    105      -4.5493      2.00000
    106      -4.5137      2.00000
    107      -4.4869      2.00000
    108      -4.4504      2.00000
    109      -4.2628      2.00000
    110      -4.2418      2.00000
    111      -4.2078      2.00000
    112      -4.2031      2.00000
    113      -4.1612      2.00000
    114      -4.0615      2.00000
    115      -4.0587      2.00000
    116      -4.0031      2.00000
    117      -3.4918      2.00000
    118      -3.2131      2.00000
    119      -3.0651      2.00000
    120      -2.9931      2.00000
    121      -2.6192      2.00000
    122      -2.6133      2.00000
    123      -2.5430      2.00000
    124      -2.5344      2.00000
    125      -2.4472      2.00000
    126      -2.4238      2.00000
    127      -2.4085      2.00000
    128      -2.3042      2.00000
    129      -2.3024      2.00000
    130      -2.2641      2.00000
    131      -2.2510      2.00000
    132      -2.1948      2.00000
    133      -2.1848      2.00000
    134      -2.1649      2.00000
    135      -2.1168      2.00000
    136      -2.1056      2.00000
    137      -2.0182      2.00000
    138      -2.0171      2.00000
    139      -1.9444      2.00000
    140      -1.9216      2.00000
    141      -1.8363      2.00000
    142      -1.8170      2.00000
    143      -1.7743      2.00000
    144      -1.7210      2.00000
    145      -1.4767      2.00000
    146      -1.4469      2.00000
    147      -1.2737      2.00000
    148      -1.2676      2.00000
    149      -1.1782      2.00000
    150      -1.1447      2.00000
    151      -1.0661      2.00000
    152      -1.0302      2.00001
    153      -1.0069      2.00006
    154      -0.8860      2.01594
    155      -0.8647      2.02976
    156      -0.8238      2.06505
    157       3.5486      0.00000
    158       3.5742      0.00000
    159       3.7231      0.00000
    160       3.7647      0.00000
    161       3.8067      0.00000
    162       3.8604      0.00000
    163       3.9230      0.00000
    164       3.9600      0.00000
    165       4.1977      0.00000
    166       4.2103      0.00000
    167       4.2959      0.00000
    168       4.3694      0.00000
    169       4.9099      0.00000
    170       5.3488      0.00000
    171       5.5835      0.00000
    172       5.7683      0.00000
    173       6.0287      0.00000
    174       6.1441      0.00000
    175       6.1561      0.00000
    176       6.3168      0.00000
    177       6.3352      0.00000
    178       6.4103      0.00000
    179       6.5730      0.00000
    180       6.7093      0.00000
    181       6.9485      0.00000
    182       6.9751      0.00000
    183       7.1226      0.00000
    184       7.1960      0.00000
    185       7.6627      0.00000
    186       7.6807      0.00000
    187       7.8113      0.00000
    188       7.9210      0.00000
    189       7.9332      0.00000
    190       8.0562      0.00000
    191       8.0918      0.00000
    192       8.1273      0.00000
    193       8.2226      0.00000
    194       8.2395      0.00000
    195       8.3940      0.00000
    196       8.5063      0.00000
    197       8.5406      0.00000
    198       8.6666      0.00000
    199       8.8127      0.00000
    200       8.8981      0.00000
    201       8.9012      0.00000
    202       9.0841      0.00000
    203       9.1801      0.00000
    204       9.2047      0.00000
    205       9.2532      0.00000
    206       9.4719      0.00000
    207       9.5560      0.00000
    208       9.6819      0.00000
    209       9.7504      0.00000
    210       9.8044      0.00000
    211       9.8839      0.00000
    212       9.9218      0.00000
    213       9.9910      0.00000
    214      10.0875      0.00000
    215      10.1247      0.00000
    216      10.2158      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0181      2.00000
      2     -21.9940      2.00000
      3     -21.9677      2.00000
      4     -21.9533      2.00000
      5     -21.8872      2.00000
      6     -21.8784      2.00000
      7     -21.8435      2.00000
      8     -21.8397      2.00000
      9     -21.8147      2.00000
     10     -21.8060      2.00000
     11     -21.7889      2.00000
     12     -21.7769      2.00000
     13     -20.0354      2.00000
     14     -20.0332      2.00000
     15     -20.0320      2.00000
     16     -20.0310      2.00000
     17     -19.7790      2.00000
     18     -19.7496      2.00000
     19     -19.7022      2.00000
     20     -19.6837      2.00000
     21     -19.6097      2.00000
     22     -19.6033      2.00000
     23     -19.5491      2.00000
     24     -19.5471      2.00000
     25     -19.5125      2.00000
     26     -19.5057      2.00000
     27     -19.4753      2.00000
     28     -19.4641      2.00000
     29     -14.4659      2.00000
     30     -14.4650      2.00000
     31     -14.4638      2.00000
     32     -14.4627      2.00000
     33      -9.8355      2.00000
     34      -9.8058      2.00000
     35      -9.7556      2.00000
     36      -9.7143      2.00000
     37      -9.6365      2.00000
     38      -9.6224      2.00000
     39      -9.5851      2.00000
     40      -9.5546      2.00000
     41      -9.3791      2.00000
     42      -9.2962      2.00000
     43      -9.2637      2.00000
     44      -9.2146      2.00000
     45      -8.7187      2.00000
     46      -8.7059      2.00000
     47      -8.5846      2.00000
     48      -8.5750      2.00000
     49      -8.4114      2.00000
     50      -8.3603      2.00000
     51      -8.3030      2.00000
     52      -8.2764      2.00000
     53      -8.2110      2.00000
     54      -8.1346      2.00000
     55      -8.1132      2.00000
     56      -7.9874      2.00000
     57      -7.5391      2.00000
     58      -7.5203      2.00000
     59      -7.4937      2.00000
     60      -7.4705      2.00000
     61      -7.3993      2.00000
     62      -7.3762      2.00000
     63      -7.3640      2.00000
     64      -7.3454      2.00000
     65      -7.0979      2.00000
     66      -7.0895      2.00000
     67      -7.0751      2.00000
     68      -7.0466      2.00000
     69      -6.7521      2.00000
     70      -6.6889      2.00000
     71      -6.6781      2.00000
     72      -6.6454      2.00000
     73      -6.5744      2.00000
     74      -6.5546      2.00000
     75      -6.4787      2.00000
     76      -6.4309      2.00000
     77      -6.3293      2.00000
     78      -6.3094      2.00000
     79      -6.2460      2.00000
     80      -6.2029      2.00000
     81      -5.9892      2.00000
     82      -5.9289      2.00000
     83      -5.8140      2.00000
     84      -5.7792      2.00000
     85      -5.6433      2.00000
     86      -5.6089      2.00000
     87      -5.5758      2.00000
     88      -5.5413      2.00000
     89      -5.5045      2.00000
     90      -5.4878      2.00000
     91      -5.4193      2.00000
     92      -5.3682      2.00000
     93      -5.2241      2.00000
     94      -5.1643      2.00000
     95      -5.1194      2.00000
     96      -5.1050      2.00000
     97      -4.8893      2.00000
     98      -4.8318      2.00000
     99      -4.7759      2.00000
    100      -4.7399      2.00000
    101      -4.6983      2.00000
    102      -4.6708      2.00000
    103      -4.6274      2.00000
    104      -4.6145      2.00000
    105      -4.5850      2.00000
    106      -4.5150      2.00000
    107      -4.4645      2.00000
    108      -4.4275      2.00000
    109      -4.2669      2.00000
    110      -4.2486      2.00000
    111      -4.2419      2.00000
    112      -4.2178      2.00000
    113      -4.1171      2.00000
    114      -4.0416      2.00000
    115      -4.0121      2.00000
    116      -3.8827      2.00000
    117      -3.3350      2.00000
    118      -3.1312      2.00000
    119      -2.9363      2.00000
    120      -2.8819      2.00000
    121      -2.8050      2.00000
    122      -2.7644      2.00000
    123      -2.6224      2.00000
    124      -2.5368      2.00000
    125      -2.4777      2.00000
    126      -2.4239      2.00000
    127      -2.3671      2.00000
    128      -2.3360      2.00000
    129      -2.2965      2.00000
    130      -2.2732      2.00000
    131      -2.2442      2.00000
    132      -2.2135      2.00000
    133      -2.1760      2.00000
    134      -2.1129      2.00000
    135      -2.0784      2.00000
    136      -2.0486      2.00000
    137      -2.0144      2.00000
    138      -1.9927      2.00000
    139      -1.9610      2.00000
    140      -1.9250      2.00000
    141      -1.8595      2.00000
    142      -1.8003      2.00000
    143      -1.7555      2.00000
    144      -1.7392      2.00000
    145      -1.4828      2.00000
    146      -1.4481      2.00000
    147      -1.3476      2.00000
    148      -1.2892      2.00000
    149      -1.2336      2.00000
    150      -1.1709      2.00000
    151      -1.1346      2.00000
    152      -1.1050      2.00000
    153      -0.9548      2.00096
    154      -0.8925      2.01284
    155      -0.8318      2.05886
    156      -0.7748      2.01871
    157       3.5977      0.00000
    158       3.6425      0.00000
    159       3.7013      0.00000
    160       3.7660      0.00000
    161       3.8288      0.00000
    162       3.8762      0.00000
    163       3.9061      0.00000
    164       3.9488      0.00000
    165       4.1308      0.00000
    166       4.2194      0.00000
    167       4.2688      0.00000
    168       4.3317      0.00000
    169       5.0672      0.00000
    170       5.4357      0.00000
    171       5.5023      0.00000
    172       5.7118      0.00000
    173       5.8473      0.00000
    174       5.9904      0.00000
    175       6.0461      0.00000
    176       6.1658      0.00000
    177       6.3444      0.00000
    178       6.3953      0.00000
    179       6.4611      0.00000
    180       6.6029      0.00000
    181       7.0551      0.00000
    182       7.1057      0.00000
    183       7.2679      0.00000
    184       7.3394      0.00000
    185       7.6654      0.00000
    186       7.7633      0.00000
    187       7.8528      0.00000
    188       7.9517      0.00000
    189       8.0370      0.00000
    190       8.0693      0.00000
    191       8.1401      0.00000
    192       8.2213      0.00000
    193       8.3411      0.00000
    194       8.3697      0.00000
    195       8.4288      0.00000
    196       8.4787      0.00000
    197       8.6134      0.00000
    198       8.6649      0.00000
    199       8.8270      0.00000
    200       8.9433      0.00000
    201       9.0511      0.00000
    202       9.1142      0.00000
    203       9.1663      0.00000
    204       9.2751      0.00000
    205       9.3046      0.00000
    206       9.4117      0.00000
    207       9.5099      0.00000
    208       9.5711      0.00000
    209       9.6624      0.00000
    210       9.7474      0.00000
    211       9.8137      0.00000
    212       9.8986      0.00000
    213       9.9865      0.00000
    214      10.0318      0.00000
    215      10.1081      0.00000
    216      10.1510      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0449      2.00000
      2     -22.0061      2.00000
      3     -21.9842      2.00000
      4     -21.9613      2.00000
      5     -21.8644      2.00000
      6     -21.8565      2.00000
      7     -21.8380      2.00000
      8     -21.8307      2.00000
      9     -21.8109      2.00000
     10     -21.8035      2.00000
     11     -21.7854      2.00000
     12     -21.7733      2.00000
     13     -20.0388      2.00000
     14     -20.0343      2.00000
     15     -20.0332      2.00000
     16     -20.0312      2.00000
     17     -19.8051      2.00000
     18     -19.7616      2.00000
     19     -19.7139      2.00000
     20     -19.6921      2.00000
     21     -19.5835      2.00000
     22     -19.5653      2.00000
     23     -19.5513      2.00000
     24     -19.5427      2.00000
     25     -19.5194      2.00000
     26     -19.4962      2.00000
     27     -19.4794      2.00000
     28     -19.4723      2.00000
     29     -14.4672      2.00000
     30     -14.4658      2.00000
     31     -14.4633      2.00000
     32     -14.4619      2.00000
     33      -9.9210      2.00000
     34      -9.8913      2.00000
     35      -9.8374      2.00000
     36      -9.8095      2.00000
     37      -9.7149      2.00000
     38      -9.6555      2.00000
     39      -9.6388      2.00000
     40      -9.6158      2.00000
     41      -9.2349      2.00000
     42      -9.1774      2.00000
     43      -9.0547      2.00000
     44      -9.0214      2.00000
     45      -8.6124      2.00000
     46      -8.6028      2.00000
     47      -8.5876      2.00000
     48      -8.5779      2.00000
     49      -8.4769      2.00000
     50      -8.4168      2.00000
     51      -8.2999      2.00000
     52      -8.2591      2.00000
     53      -8.2438      2.00000
     54      -8.1899      2.00000
     55      -8.1120      2.00000
     56      -7.9655      2.00000
     57      -7.5921      2.00000
     58      -7.5278      2.00000
     59      -7.4526      2.00000
     60      -7.4195      2.00000
     61      -7.4189      2.00000
     62      -7.3920      2.00000
     63      -7.3882      2.00000
     64      -7.3556      2.00000
     65      -7.1422      2.00000
     66      -7.1289      2.00000
     67      -7.0784      2.00000
     68      -7.0565      2.00000
     69      -6.7841      2.00000
     70      -6.7302      2.00000
     71      -6.6851      2.00000
     72      -6.6366      2.00000
     73      -6.5894      2.00000
     74      -6.5645      2.00000
     75      -6.4236      2.00000
     76      -6.3979      2.00000
     77      -6.3077      2.00000
     78      -6.2484      2.00000
     79      -6.2150      2.00000
     80      -6.1410      2.00000
     81      -5.9855      2.00000
     82      -5.8508      2.00000
     83      -5.8438      2.00000
     84      -5.7288      2.00000
     85      -5.6915      2.00000
     86      -5.6161      2.00000
     87      -5.5830      2.00000
     88      -5.5578      2.00000
     89      -5.5107      2.00000
     90      -5.4931      2.00000
     91      -5.4314      2.00000
     92      -5.4193      2.00000
     93      -5.1963      2.00000
     94      -5.1614      2.00000
     95      -5.1489      2.00000
     96      -5.0752      2.00000
     97      -4.8669      2.00000
     98      -4.8122      2.00000
     99      -4.7869      2.00000
    100      -4.6918      2.00000
    101      -4.6810      2.00000
    102      -4.6277      2.00000
    103      -4.6256      2.00000
    104      -4.5702      2.00000
    105      -4.5669      2.00000
    106      -4.5132      2.00000
    107      -4.4961      2.00000
    108      -4.4389      2.00000
    109      -4.2523      2.00000
    110      -4.2301      2.00000
    111      -4.1602      2.00000
    112      -4.1446      2.00000
    113      -4.1044      2.00000
    114      -4.0462      2.00000
    115      -4.0249      2.00000
    116      -3.9790      2.00000
    117      -3.6304      2.00000
    118      -3.2892      2.00000
    119      -3.2711      2.00000
    120      -3.1070      2.00000
    121      -2.6450      2.00000
    122      -2.6421      2.00000
    123      -2.5934      2.00000
    124      -2.5392      2.00000
    125      -2.4778      2.00000
    126      -2.4315      2.00000
    127      -2.4007      2.00000
    128      -2.3970      2.00000
    129      -2.3101      2.00000
    130      -2.2709      2.00000
    131      -2.2431      2.00000
    132      -2.2021      2.00000
    133      -2.1941      2.00000
    134      -2.1644      2.00000
    135      -2.1453      2.00000
    136      -2.1212      2.00000
    137      -2.0782      2.00000
    138      -2.0152      2.00000
    139      -1.9764      2.00000
    140      -1.8613      2.00000
    141      -1.8526      2.00000
    142      -1.7236      2.00000
    143      -1.6658      2.00000
    144      -1.6581      2.00000
    145      -1.3649      2.00000
    146      -1.2937      2.00000
    147      -1.2865      2.00000
    148      -1.2696      2.00000
    149      -1.1893      2.00000
    150      -1.1799      2.00000
    151      -1.0915      2.00000
    152      -1.0406      2.00001
    153      -0.9914      2.00014
    154      -0.9076      2.00746
    155      -0.8511      2.04134
    156      -0.8226      2.06579
    157       3.6039      0.00000
    158       3.6752      0.00000
    159       3.7484      0.00000
    160       3.8167      0.00000
    161       3.8529      0.00000
    162       3.8731      0.00000
    163       3.9522      0.00000
    164       3.9884      0.00000
    165       4.0933      0.00000
    166       4.1563      0.00000
    167       4.2224      0.00000
    168       4.3370      0.00000
    169       4.8224      0.00000
    170       5.2864      0.00000
    171       5.2940      0.00000
    172       5.6483      0.00000
    173       6.0288      0.00000
    174       6.0911      0.00000
    175       6.2619      0.00000
    176       6.3018      0.00000
    177       6.5862      0.00000
    178       6.6029      0.00000
    179       6.7454      0.00000
    180       6.8536      0.00000
    181       6.9324      0.00000
    182       7.0513      0.00000
    183       7.1392      0.00000
    184       7.2960      0.00000
    185       7.4428      0.00000
    186       7.5844      0.00000
    187       7.6260      0.00000
    188       7.8732      0.00000
    189       7.9651      0.00000
    190       7.9952      0.00000
    191       8.1630      0.00000
    192       8.1967      0.00000
    193       8.3455      0.00000
    194       8.4213      0.00000
    195       8.4652      0.00000
    196       8.5281      0.00000
    197       8.6286      0.00000
    198       8.7013      0.00000
    199       8.7911      0.00000
    200       8.9024      0.00000
    201       9.0019      0.00000
    202       9.1243      0.00000
    203       9.1618      0.00000
    204       9.2238      0.00000
    205       9.2470      0.00000
    206       9.2974      0.00000
    207       9.3244      0.00000
    208       9.5387      0.00000
    209       9.6531      0.00000
    210       9.7170      0.00000
    211       9.9638      0.00000
    212      10.0216      0.00000
    213      10.0669      0.00000
    214      10.1001      0.00000
    215      10.1418      0.00000
    216      10.1580      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0185      2.00000
      2     -21.9946      2.00000
      3     -21.9665      2.00000
      4     -21.9528      2.00000
      5     -21.8884      2.00000
      6     -21.8773      2.00000
      7     -21.8484      2.00000
      8     -21.8363      2.00000
      9     -21.8151      2.00000
     10     -21.8042      2.00000
     11     -21.7893      2.00000
     12     -21.7773      2.00000
     13     -20.0353      2.00000
     14     -20.0334      2.00000
     15     -20.0318      2.00000
     16     -20.0310      2.00000
     17     -19.7795      2.00000
     18     -19.7501      2.00000
     19     -19.7004      2.00000
     20     -19.6831      2.00000
     21     -19.6114      2.00000
     22     -19.6029      2.00000
     23     -19.5519      2.00000
     24     -19.5460      2.00000
     25     -19.5143      2.00000
     26     -19.5018      2.00000
     27     -19.4720      2.00000
     28     -19.4679      2.00000
     29     -14.4659      2.00000
     30     -14.4649      2.00000
     31     -14.4639      2.00000
     32     -14.4627      2.00000
     33      -9.8354      2.00000
     34      -9.8059      2.00000
     35      -9.7552      2.00000
     36      -9.7154      2.00000
     37      -9.6337      2.00000
     38      -9.6238      2.00000
     39      -9.5850      2.00000
     40      -9.5559      2.00000
     41      -9.3790      2.00000
     42      -9.2933      2.00000
     43      -9.2660      2.00000
     44      -9.2152      2.00000
     45      -8.7179      2.00000
     46      -8.7069      2.00000
     47      -8.5832      2.00000
     48      -8.5764      2.00000
     49      -8.4111      2.00000
     50      -8.3588      2.00000
     51      -8.3028      2.00000
     52      -8.2771      2.00000
     53      -8.2111      2.00000
     54      -8.1342      2.00000
     55      -8.1133      2.00000
     56      -7.9876      2.00000
     57      -7.5404      2.00000
     58      -7.5202      2.00000
     59      -7.4938      2.00000
     60      -7.4707      2.00000
     61      -7.3994      2.00000
     62      -7.3762      2.00000
     63      -7.3633      2.00000
     64      -7.3456      2.00000
     65      -7.0979      2.00000
     66      -7.0900      2.00000
     67      -7.0738      2.00000
     68      -7.0466      2.00000
     69      -6.7531      2.00000
     70      -6.6878      2.00000
     71      -6.6782      2.00000
     72      -6.6470      2.00000
     73      -6.5749      2.00000
     74      -6.5547      2.00000
     75      -6.4786      2.00000
     76      -6.4313      2.00000
     77      -6.3234      2.00000
     78      -6.3095      2.00000
     79      -6.2466      2.00000
     80      -6.2060      2.00000
     81      -5.9908      2.00000
     82      -5.9277      2.00000
     83      -5.8122      2.00000
     84      -5.7806      2.00000
     85      -5.6417      2.00000
     86      -5.6102      2.00000
     87      -5.5764      2.00000
     88      -5.5418      2.00000
     89      -5.5052      2.00000
     90      -5.4861      2.00000
     91      -5.4195      2.00000
     92      -5.3679      2.00000
     93      -5.2247      2.00000
     94      -5.1644      2.00000
     95      -5.1196      2.00000
     96      -5.1050      2.00000
     97      -4.8887      2.00000
     98      -4.8315      2.00000
     99      -4.7776      2.00000
    100      -4.7383      2.00000
    101      -4.6984      2.00000
    102      -4.6716      2.00000
    103      -4.6263      2.00000
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    105      -4.5842      2.00000
    106      -4.5161      2.00000
    107      -4.4640      2.00000
    108      -4.4275      2.00000
    109      -4.2669      2.00000
    110      -4.2494      2.00000
    111      -4.2424      2.00000
    112      -4.2178      2.00000
    113      -4.1156      2.00000
    114      -4.0423      2.00000
    115      -4.0121      2.00000
    116      -3.8822      2.00000
    117      -3.3353      2.00000
    118      -3.1316      2.00000
    119      -2.9340      2.00000
    120      -2.8799      2.00000
    121      -2.8061      2.00000
    122      -2.7666      2.00000
    123      -2.6233      2.00000
    124      -2.5349      2.00000
    125      -2.4776      2.00000
    126      -2.4233      2.00000
    127      -2.3665      2.00000
    128      -2.3345      2.00000
    129      -2.2984      2.00000
    130      -2.2744      2.00000
    131      -2.2448      2.00000
    132      -2.2135      2.00000
    133      -2.1758      2.00000
    134      -2.1138      2.00000
    135      -2.0801      2.00000
    136      -2.0494      2.00000
    137      -2.0147      2.00000
    138      -1.9903      2.00000
    139      -1.9613      2.00000
    140      -1.9293      2.00000
    141      -1.8616      2.00000
    142      -1.7990      2.00000
    143      -1.7528      2.00000
    144      -1.7372      2.00000
    145      -1.4816      2.00000
    146      -1.4484      2.00000
    147      -1.3479      2.00000
    148      -1.2896      2.00000
    149      -1.2335      2.00000
    150      -1.1682      2.00000
    151      -1.1347      2.00000
    152      -1.1050      2.00000
    153      -0.9556      2.00092
    154      -0.8922      2.01298
    155      -0.8306      2.05988
    156      -0.7771      2.02687
    157       3.5954      0.00000
    158       3.6425      0.00000
    159       3.7062      0.00000
    160       3.7655      0.00000
    161       3.8264      0.00000
    162       3.8762      0.00000
    163       3.9061      0.00000
    164       3.9487      0.00000
    165       4.1329      0.00000
    166       4.2174      0.00000
    167       4.2674      0.00000
    168       4.3335      0.00000
    169       5.0674      0.00000
    170       5.4348      0.00000
    171       5.5028      0.00000
    172       5.7121      0.00000
    173       5.8464      0.00000
    174       5.9916      0.00000
    175       6.0464      0.00000
    176       6.1649      0.00000
    177       6.3442      0.00000
    178       6.3958      0.00000
    179       6.4611      0.00000
    180       6.6036      0.00000
    181       7.0554      0.00000
    182       7.1058      0.00000
    183       7.2673      0.00000
    184       7.3393      0.00000
    185       7.6650      0.00000
    186       7.7623      0.00000
    187       7.8533      0.00000
    188       7.9517      0.00000
    189       8.0376      0.00000
    190       8.0701      0.00000
    191       8.1403      0.00000
    192       8.2211      0.00000
    193       8.3410      0.00000
    194       8.3687      0.00000
    195       8.4284      0.00000
    196       8.4790      0.00000
    197       8.6129      0.00000
    198       8.6652      0.00000
    199       8.8273      0.00000
    200       8.9429      0.00000
    201       9.0515      0.00000
    202       9.1133      0.00000
    203       9.1681      0.00000
    204       9.2749      0.00000
    205       9.3049      0.00000
    206       9.4120      0.00000
    207       9.5103      0.00000
    208       9.5709      0.00000
    209       9.6621      0.00000
    210       9.7457      0.00000
    211       9.8132      0.00000
    212       9.8991      0.00000
    213       9.9857      0.00000
    214      10.0333      0.00000
    215      10.1087      0.00000
    216      10.1500      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0401      2.00000
      2     -22.0125      2.00000
      3     -21.9339      2.00000
      4     -21.9313      2.00000
      5     -21.9075      2.00000
      6     -21.8971      2.00000
      7     -21.8331      2.00000
      8     -21.8247      2.00000
      9     -21.8121      2.00000
     10     -21.8022      2.00000
     11     -21.7920      2.00000
     12     -21.7768      2.00000
     13     -20.0366      2.00000
     14     -20.0327      2.00000
     15     -20.0321      2.00000
     16     -20.0309      2.00000
     17     -19.8141      2.00000
     18     -19.7789      2.00000
     19     -19.6585      2.00000
     20     -19.6480      2.00000
     21     -19.6411      2.00000
     22     -19.6357      2.00000
     23     -19.5352      2.00000
     24     -19.5313      2.00000
     25     -19.5050      2.00000
     26     -19.4880      2.00000
     27     -19.4768      2.00000
     28     -19.4720      2.00000
     29     -14.4670      2.00000
     30     -14.4660      2.00000
     31     -14.4630      2.00000
     32     -14.4620      2.00000
     33      -9.8452      2.00000
     34      -9.7948      2.00000
     35      -9.7729      2.00000
     36      -9.7063      2.00000
     37      -9.6699      2.00000
     38      -9.6361      2.00000
     39      -9.5718      2.00000
     40      -9.5239      2.00000
     41      -9.4192      2.00000
     42      -9.2892      2.00000
     43      -9.2388      2.00000
     44      -9.2009      2.00000
     45      -8.7073      2.00000
     46      -8.6967      2.00000
     47      -8.5776      2.00000
     48      -8.5745      2.00000
     49      -8.4445      2.00000
     50      -8.4290      2.00000
     51      -8.2644      2.00000
     52      -8.2573      2.00000
     53      -8.2112      2.00000
     54      -8.1839      2.00000
     55      -8.0543      2.00000
     56      -7.9387      2.00000
     57      -7.5554      2.00000
     58      -7.5193      2.00000
     59      -7.4898      2.00000
     60      -7.4634      2.00000
     61      -7.4228      2.00000
     62      -7.3801      2.00000
     63      -7.3599      2.00000
     64      -7.3426      2.00000
     65      -7.1006      2.00000
     66      -7.0984      2.00000
     67      -7.0730      2.00000
     68      -7.0370      2.00000
     69      -6.7312      2.00000
     70      -6.6754      2.00000
     71      -6.6718      2.00000
     72      -6.6230      2.00000
     73      -6.5955      2.00000
     74      -6.5843      2.00000
     75      -6.4900      2.00000
     76      -6.4880      2.00000
     77      -6.3074      2.00000
     78      -6.3025      2.00000
     79      -6.2272      2.00000
     80      -6.2213      2.00000
     81      -6.0040      2.00000
     82      -5.9208      2.00000
     83      -5.7809      2.00000
     84      -5.7533      2.00000
     85      -5.6549      2.00000
     86      -5.5928      2.00000
     87      -5.5808      2.00000
     88      -5.5491      2.00000
     89      -5.5132      2.00000
     90      -5.4656      2.00000
     91      -5.4123      2.00000
     92      -5.3750      2.00000
     93      -5.2130      2.00000
     94      -5.1971      2.00000
     95      -5.0999      2.00000
     96      -5.0977      2.00000
     97      -4.8525      2.00000
     98      -4.8321      2.00000
     99      -4.7722      2.00000
    100      -4.7250      2.00000
    101      -4.6781      2.00000
    102      -4.6644      2.00000
    103      -4.6130      2.00000
    104      -4.5638      2.00000
    105      -4.5491      2.00000
    106      -4.5141      2.00000
    107      -4.4861      2.00000
    108      -4.4505      2.00000
    109      -4.2635      2.00000
    110      -4.2418      2.00000
    111      -4.2074      2.00000
    112      -4.2039      2.00000
    113      -4.1601      2.00000
    114      -4.0618      2.00000
    115      -4.0583      2.00000
    116      -4.0033      2.00000
    117      -3.4916      2.00000
    118      -3.2140      2.00000
    119      -3.0651      2.00000
    120      -2.9927      2.00000
    121      -2.6195      2.00000
    122      -2.6126      2.00000
    123      -2.5439      2.00000
    124      -2.5339      2.00000
    125      -2.4470      2.00000
    126      -2.4238      2.00000
    127      -2.4094      2.00000
    128      -2.3030      2.00000
    129      -2.3022      2.00000
    130      -2.2654      2.00000
    131      -2.2505      2.00000
    132      -2.1963      2.00000
    133      -2.1833      2.00000
    134      -2.1627      2.00000
    135      -2.1182      2.00000
    136      -2.1054      2.00000
    137      -2.0188      2.00000
    138      -2.0171      2.00000
    139      -1.9470      2.00000
    140      -1.9220      2.00000
    141      -1.8340      2.00000
    142      -1.8164      2.00000
    143      -1.7748      2.00000
    144      -1.7205      2.00000
    145      -1.4755      2.00000
    146      -1.4475      2.00000
    147      -1.2741      2.00000
    148      -1.2680      2.00000
    149      -1.1780      2.00000
    150      -1.1464      2.00000
    151      -1.0664      2.00000
    152      -1.0286      2.00001
    153      -1.0062      2.00006
    154      -0.8859      2.01599
    155      -0.8656      2.02913
    156      -0.8235      2.06522
    157       3.5495      0.00000
    158       3.5732      0.00000
    159       3.7233      0.00000
    160       3.7647      0.00000
    161       3.8050      0.00000
    162       3.8624      0.00000
    163       3.9234      0.00000
    164       3.9588      0.00000
    165       4.2006      0.00000
    166       4.2111      0.00000
    167       4.2898      0.00000
    168       4.3723      0.00000
    169       4.9100      0.00000
    170       5.3485      0.00000
    171       5.5829      0.00000
    172       5.7683      0.00000
    173       6.0289      0.00000
    174       6.1443      0.00000
    175       6.1573      0.00000
    176       6.3164      0.00000
    177       6.3367      0.00000
    178       6.4085      0.00000
    179       6.5722      0.00000
    180       6.7101      0.00000
    181       6.9488      0.00000
    182       6.9749      0.00000
    183       7.1228      0.00000
    184       7.1959      0.00000
    185       7.6624      0.00000
    186       7.6808      0.00000
    187       7.8111      0.00000
    188       7.9208      0.00000
    189       7.9330      0.00000
    190       8.0561      0.00000
    191       8.0915      0.00000
    192       8.1274      0.00000
    193       8.2228      0.00000
    194       8.2394      0.00000
    195       8.3941      0.00000
    196       8.5070      0.00000
    197       8.5409      0.00000
    198       8.6670      0.00000
    199       8.8122      0.00000
    200       8.8987      0.00000
    201       8.9001      0.00000
    202       9.0834      0.00000
    203       9.1821      0.00000
    204       9.2040      0.00000
    205       9.2535      0.00000
    206       9.4721      0.00000
    207       9.5553      0.00000
    208       9.6819      0.00000
    209       9.7505      0.00000
    210       9.8036      0.00000
    211       9.8841      0.00000
    212       9.9207      0.00000
    213       9.9903      0.00000
    214      10.0919      0.00000
    215      10.1223      0.00000
    216      10.2168      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0185      2.00000
      2     -21.9946      2.00000
      3     -21.9664      2.00000
      4     -21.9529      2.00000
      5     -21.8870      2.00000
      6     -21.8787      2.00000
      7     -21.8453      2.00000
      8     -21.8404      2.00000
      9     -21.8160      2.00000
     10     -21.8020      2.00000
     11     -21.7877      2.00000
     12     -21.7789      2.00000
     13     -20.0355      2.00000
     14     -20.0331      2.00000
     15     -20.0320      2.00000
     16     -20.0310      2.00000
     17     -19.7794      2.00000
     18     -19.7503      2.00000
     19     -19.7003      2.00000
     20     -19.6831      2.00000
     21     -19.6115      2.00000
     22     -19.6029      2.00000
     23     -19.5517      2.00000
     24     -19.5463      2.00000
     25     -19.5141      2.00000
     26     -19.5018      2.00000
     27     -19.4717      2.00000
     28     -19.4681      2.00000
     29     -14.4659      2.00000
     30     -14.4649      2.00000
     31     -14.4639      2.00000
     32     -14.4627      2.00000
     33      -9.8355      2.00000
     34      -9.8057      2.00000
     35      -9.7549      2.00000
     36      -9.7151      2.00000
     37      -9.6358      2.00000
     38      -9.6249      2.00000
     39      -9.5828      2.00000
     40      -9.5547      2.00000
     41      -9.3822      2.00000
     42      -9.2912      2.00000
     43      -9.2630      2.00000
     44      -9.2180      2.00000
     45      -8.7173      2.00000
     46      -8.7070      2.00000
     47      -8.5839      2.00000
     48      -8.5764      2.00000
     49      -8.4101      2.00000
     50      -8.3610      2.00000
     51      -8.3021      2.00000
     52      -8.2771      2.00000
     53      -8.2099      2.00000
     54      -8.1349      2.00000
     55      -8.1132      2.00000
     56      -7.9876      2.00000
     57      -7.5405      2.00000
     58      -7.5197      2.00000
     59      -7.4938      2.00000
     60      -7.4709      2.00000
     61      -7.3995      2.00000
     62      -7.3762      2.00000
     63      -7.3641      2.00000
     64      -7.3447      2.00000
     65      -7.0960      2.00000
     66      -7.0902      2.00000
     67      -7.0763      2.00000
     68      -7.0462      2.00000
     69      -6.7531      2.00000
     70      -6.6883      2.00000
     71      -6.6787      2.00000
     72      -6.6453      2.00000
     73      -6.5749      2.00000
     74      -6.5550      2.00000
     75      -6.4799      2.00000
     76      -6.4299      2.00000
     77      -6.3230      2.00000
     78      -6.3101      2.00000
     79      -6.2482      2.00000
     80      -6.2041      2.00000
     81      -5.9916      2.00000
     82      -5.9273      2.00000
     83      -5.8118      2.00000
     84      -5.7806      2.00000
     85      -5.6420      2.00000
     86      -5.6098      2.00000
     87      -5.5752      2.00000
     88      -5.5411      2.00000
     89      -5.5067      2.00000
     90      -5.4884      2.00000
     91      -5.4187      2.00000
     92      -5.3670      2.00000
     93      -5.2241      2.00000
     94      -5.1648      2.00000
     95      -5.1199      2.00000
     96      -5.1052      2.00000
     97      -4.8888      2.00000
     98      -4.8306      2.00000
     99      -4.7782      2.00000
    100      -4.7396      2.00000
    101      -4.6984      2.00000
    102      -4.6703      2.00000
    103      -4.6260      2.00000
    104      -4.6145      2.00000
    105      -4.5852      2.00000
    106      -4.5159      2.00000
    107      -4.4638      2.00000
    108      -4.4275      2.00000
    109      -4.2681      2.00000
    110      -4.2500      2.00000
    111      -4.2414      2.00000
    112      -4.2179      2.00000
    113      -4.1153      2.00000
    114      -4.0417      2.00000
    115      -4.0123      2.00000
    116      -3.8825      2.00000
    117      -3.3353      2.00000
    118      -3.1319      2.00000
    119      -2.9338      2.00000
    120      -2.8800      2.00000
    121      -2.8059      2.00000
    122      -2.7664      2.00000
    123      -2.6225      2.00000
    124      -2.5367      2.00000
    125      -2.4776      2.00000
    126      -2.4239      2.00000
    127      -2.3653      2.00000
    128      -2.3339      2.00000
    129      -2.2994      2.00000
    130      -2.2754      2.00000
    131      -2.2443      2.00000
    132      -2.2133      2.00000
    133      -2.1749      2.00000
    134      -2.1138      2.00000
    135      -2.0795      2.00000
    136      -2.0497      2.00000
    137      -2.0139      2.00000
    138      -1.9912      2.00000
    139      -1.9620      2.00000
    140      -1.9294      2.00000
    141      -1.8610      2.00000
    142      -1.7989      2.00000
    143      -1.7556      2.00000
    144      -1.7341      2.00000
    145      -1.4827      2.00000
    146      -1.4486      2.00000
    147      -1.3465      2.00000
    148      -1.2886      2.00000
    149      -1.2341      2.00000
    150      -1.1715      2.00000
    151      -1.1327      2.00000
    152      -1.1047      2.00000
    153      -0.9558      2.00091
    154      -0.8925      2.01283
    155      -0.8302      2.06017
    156      -0.7770      2.02655
    157       3.5958      0.00000
    158       3.6429      0.00000
    159       3.7049      0.00000
    160       3.7642      0.00000
    161       3.8267      0.00000
    162       3.8782      0.00000
    163       3.9062      0.00000
    164       3.9487      0.00000
    165       4.1331      0.00000
    166       4.2186      0.00000
    167       4.2623      0.00000
    168       4.3365      0.00000
    169       5.0677      0.00000
    170       5.4346      0.00000
    171       5.5024      0.00000
    172       5.7119      0.00000
    173       5.8473      0.00000
    174       5.9904      0.00000
    175       6.0464      0.00000
    176       6.1660      0.00000
    177       6.3458      0.00000
    178       6.3956      0.00000
    179       6.4600      0.00000
    180       6.6028      0.00000
    181       7.0555      0.00000
    182       7.1051      0.00000
    183       7.2676      0.00000
    184       7.3395      0.00000
    185       7.6645      0.00000
    186       7.7636      0.00000
    187       7.8542      0.00000
    188       7.9507      0.00000
    189       8.0368      0.00000
    190       8.0700      0.00000
    191       8.1405      0.00000
    192       8.2208      0.00000
    193       8.3409      0.00000
    194       8.3689      0.00000
    195       8.4285      0.00000
    196       8.4788      0.00000
    197       8.6139      0.00000
    198       8.6657      0.00000
    199       8.8269      0.00000
    200       8.9432      0.00000
    201       9.0501      0.00000
    202       9.1141      0.00000
    203       9.1681      0.00000
    204       9.2754      0.00000
    205       9.3036      0.00000
    206       9.4124      0.00000
    207       9.5108      0.00000
    208       9.5716      0.00000
    209       9.6605      0.00000
    210       9.7442      0.00000
    211       9.8139      0.00000
    212       9.8994      0.00000
    213       9.9845      0.00000
    214      10.0333      0.00000
    215      10.1097      0.00000
    216      10.1503      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0180      2.00000
      2     -21.9943      2.00000
      3     -21.9677      2.00000
      4     -21.9532      2.00000
      5     -21.8870      2.00000
      6     -21.8774      2.00000
      7     -21.8476      2.00000
      8     -21.8374      2.00000
      9     -21.8156      2.00000
     10     -21.8039      2.00000
     11     -21.7887      2.00000
     12     -21.7777      2.00000
     13     -20.0354      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0309      2.00000
     17     -19.7789      2.00000
     18     -19.7497      2.00000
     19     -19.7020      2.00000
     20     -19.6839      2.00000
     21     -19.6098      2.00000
     22     -19.6032      2.00000
     23     -19.5501      2.00000
     24     -19.5463      2.00000
     25     -19.5124      2.00000
     26     -19.5053      2.00000
     27     -19.4755      2.00000
     28     -19.4641      2.00000
     29     -14.4659      2.00000
     30     -14.4649      2.00000
     31     -14.4639      2.00000
     32     -14.4627      2.00000
     33      -9.8357      2.00000
     34      -9.8055      2.00000
     35      -9.7553      2.00000
     36      -9.7154      2.00000
     37      -9.6345      2.00000
     38      -9.6249      2.00000
     39      -9.5821      2.00000
     40      -9.5560      2.00000
     41      -9.3820      2.00000
     42      -9.2956      2.00000
     43      -9.2584      2.00000
     44      -9.2183      2.00000
     45      -8.7185      2.00000
     46      -8.7057      2.00000
     47      -8.5848      2.00000
     48      -8.5749      2.00000
     49      -8.4119      2.00000
     50      -8.3602      2.00000
     51      -8.3023      2.00000
     52      -8.2770      2.00000
     53      -8.2107      2.00000
     54      -8.1355      2.00000
     55      -8.1130      2.00000
     56      -7.9871      2.00000
     57      -7.5387      2.00000
     58      -7.5199      2.00000
     59      -7.4936      2.00000
     60      -7.4713      2.00000
     61      -7.3986      2.00000
     62      -7.3770      2.00000
     63      -7.3637      2.00000
     64      -7.3457      2.00000
     65      -7.0967      2.00000
     66      -7.0903      2.00000
     67      -7.0761      2.00000
     68      -7.0455      2.00000
     69      -6.7525      2.00000
     70      -6.6893      2.00000
     71      -6.6788      2.00000
     72      -6.6440      2.00000
     73      -6.5746      2.00000
     74      -6.5549      2.00000
     75      -6.4795      2.00000
     76      -6.4304      2.00000
     77      -6.3238      2.00000
     78      -6.3143      2.00000
     79      -6.2465      2.00000
     80      -6.2022      2.00000
     81      -5.9898      2.00000
     82      -5.9287      2.00000
     83      -5.8137      2.00000
     84      -5.7792      2.00000
     85      -5.6424      2.00000
     86      -5.6104      2.00000
     87      -5.5748      2.00000
     88      -5.5404      2.00000
     89      -5.5069      2.00000
     90      -5.4876      2.00000
     91      -5.4189      2.00000
     92      -5.3675      2.00000
     93      -5.2243      2.00000
     94      -5.1651      2.00000
     95      -5.1188      2.00000
     96      -5.1052      2.00000
     97      -4.8895      2.00000
     98      -4.8300      2.00000
     99      -4.7779      2.00000
    100      -4.7411      2.00000
    101      -4.6968      2.00000
    102      -4.6706      2.00000
    103      -4.6272      2.00000
    104      -4.6140      2.00000
    105      -4.5859      2.00000
    106      -4.5146      2.00000
    107      -4.4643      2.00000
    108      -4.4276      2.00000
    109      -4.2673      2.00000
    110      -4.2497      2.00000
    111      -4.2421      2.00000
    112      -4.2170      2.00000
    113      -4.1165      2.00000
    114      -4.0419      2.00000
    115      -4.0116      2.00000
    116      -3.8829      2.00000
    117      -3.3345      2.00000
    118      -3.1324      2.00000
    119      -2.9360      2.00000
    120      -2.8818      2.00000
    121      -2.8047      2.00000
    122      -2.7648      2.00000
    123      -2.6232      2.00000
    124      -2.5353      2.00000
    125      -2.4790      2.00000
    126      -2.4229      2.00000
    127      -2.3662      2.00000
    128      -2.3343      2.00000
    129      -2.2997      2.00000
    130      -2.2728      2.00000
    131      -2.2437      2.00000
    132      -2.2148      2.00000
    133      -2.1736      2.00000
    134      -2.1146      2.00000
    135      -2.0794      2.00000
    136      -2.0458      2.00000
    137      -2.0150      2.00000
    138      -1.9908      2.00000
    139      -1.9614      2.00000
    140      -1.9285      2.00000
    141      -1.8603      2.00000
    142      -1.8004      2.00000
    143      -1.7544      2.00000
    144      -1.7389      2.00000
    145      -1.4823      2.00000
    146      -1.4478      2.00000
    147      -1.3482      2.00000
    148      -1.2881      2.00000
    149      -1.2352      2.00000
    150      -1.1703      2.00000
    151      -1.1340      2.00000
    152      -1.1048      2.00000
    153      -0.9559      2.00090
    154      -0.8937      2.01232
    155      -0.8303      2.06014
    156      -0.7747      2.01863
    157       3.5985      0.00000
    158       3.6414      0.00000
    159       3.7017      0.00000
    160       3.7655      0.00000
    161       3.8289      0.00000
    162       3.8754      0.00000
    163       3.9051      0.00000
    164       3.9508      0.00000
    165       4.1359      0.00000
    166       4.2161      0.00000
    167       4.2627      0.00000
    168       4.3362      0.00000
    169       5.0673      0.00000
    170       5.4355      0.00000
    171       5.5025      0.00000
    172       5.7122      0.00000
    173       5.8463      0.00000
    174       5.9904      0.00000
    175       6.0458      0.00000
    176       6.1653      0.00000
    177       6.3455      0.00000
    178       6.3970      0.00000
    179       6.4597      0.00000
    180       6.6036      0.00000
    181       7.0554      0.00000
    182       7.1043      0.00000
    183       7.2677      0.00000
    184       7.3401      0.00000
    185       7.6640      0.00000
    186       7.7640      0.00000
    187       7.8541      0.00000
    188       7.9509      0.00000
    189       8.0363      0.00000
    190       8.0688      0.00000
    191       8.1401      0.00000
    192       8.2216      0.00000
    193       8.3417      0.00000
    194       8.3691      0.00000
    195       8.4290      0.00000
    196       8.4797      0.00000
    197       8.6128      0.00000
    198       8.6656      0.00000
    199       8.8261      0.00000
    200       8.9432      0.00000
    201       9.0514      0.00000
    202       9.1139      0.00000
    203       9.1679      0.00000
    204       9.2747      0.00000
    205       9.3035      0.00000
    206       9.4109      0.00000
    207       9.5103      0.00000
    208       9.5729      0.00000
    209       9.6617      0.00000
    210       9.7460      0.00000
    211       9.8152      0.00000
    212       9.8988      0.00000
    213       9.9861      0.00000
    214      10.0328      0.00000
    215      10.1089      0.00000
    216      10.1507      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.974 -15.850   0.102   0.037   0.032  -0.129  -0.047  -0.040
-15.850  19.390  -0.130  -0.047  -0.040   0.164   0.060   0.051
  0.102  -0.130  -9.520  -0.017  -0.071  11.636   0.022   0.095
  0.037  -0.047  -0.017  -9.416  -0.030   0.022  11.499   0.040
  0.032  -0.040  -0.071  -0.030  -9.413   0.095   0.040  11.494
 -0.129   0.164  11.636   0.022   0.095 -14.113  -0.029  -0.128
 -0.047   0.060   0.022  11.499   0.040  -0.029 -13.930  -0.055
 -0.040   0.051   0.095   0.040  11.494  -0.128  -0.055 -13.922
 total augmentation occupancy for first ion, spin component:           1
  2.777   0.478  -0.432  -0.141  -0.167  -0.190  -0.063  -0.071
  0.478   0.158  -0.371  -0.129  -0.128  -0.097  -0.033  -0.035
 -0.432  -0.371   2.479   0.168   0.190   0.437   0.059   0.123
 -0.141  -0.129   0.168   2.029  -0.014   0.059   0.218   0.029
 -0.167  -0.128   0.190  -0.014   2.204   0.123   0.029   0.256
 -0.190  -0.097   0.437   0.059   0.123   0.095   0.018   0.034
 -0.063  -0.033   0.059   0.218   0.029   0.018   0.032   0.007
 -0.071  -0.035   0.123   0.029   0.256   0.034   0.007   0.045


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.569   0.000   5.141
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.569   3.554   0.000   5.123
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.561   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.132
 21        1.570   3.562   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.562   0.000   5.133
 25        0.875   1.709   0.000   2.584
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.626   0.043   0.000   0.669
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.663
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.941 131.271  39.663 249.875

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.53: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.43268 -2964.24323 -3818.86113     1.70455     0.09770     0.47562
  Hartree  3196.55228  3661.05180  3275.34967     0.28492    -0.04990    -0.10054
  E(xc)   -1437.41457 -1435.01372 -1436.89060     0.00156     0.00046     0.00032
  Local   -3194.68491 -4500.57476 -3310.05570    -1.60000     0.00512    -0.17533
  n-local  -948.35411  -979.47657  -965.28886    -0.02423    -0.01912    -0.01303
  augment   313.69742   319.29911   317.87255    -0.01353     0.00157    -0.00419
  Kinetic  5261.32738  5254.19534  5293.47417    -0.20342     0.01244    -0.12375
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.88454     0.43171     0.79384     0.14984     0.04827     0.05910
  in kB       1.85461     0.90517     1.66443     0.31417     0.10121     0.12391
  external pressure =        1.47 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.993E+02 -.921E+02 -.115E+03   -.870E+02 0.133E+03 0.130E+03   -.123E+02 -.401E+02 -.147E+02   -.327E-03 -.393E-02 -.876E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.228E-02 0.592E-04 -.358E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.284E-02 0.757E-03 -.366E-04
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.229E-02 -.644E-03 0.271E-03
   0.827E+02 -.979E+02 -.105E+03   -.122E+03 0.902E+02 0.117E+03   0.389E+02 0.776E+01 -.117E+02   -.138E-02 -.213E-03 0.461E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.100E-02 -.179E-03 0.941E-04
   0.834E+02 0.987E+02 -.105E+03   -.123E+03 -.913E+02 0.117E+03   0.392E+02 -.743E+01 -.117E+02   -.299E-02 0.992E-03 0.739E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.201E-02 -.988E-03 0.582E-05
   -.758E+02 -.890E+02 0.126E+03   0.112E+03 0.770E+02 -.145E+03   -.364E+02 0.120E+02 0.195E+02   0.121E-02 -.859E-03 -.563E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.986E-03 0.955E-03 -.416E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.768E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.612E-03 -.129E-02 -.559E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.768E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.107E-02 0.825E-03 0.113E-02
   -.641E+02 -.754E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.299E-02 -.873E-03 -.495E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.302E-02 0.214E-03 0.245E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.382E-02 -.237E-03 -.319E-05
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.334E-02 0.505E-03 0.311E-03
   -.820E+02 -.160E+03 -.485E+01   0.913E+02 0.183E+03 -.287E+02   -.932E+01 -.228E+02 0.335E+02   -.124E-02 0.578E-03 0.665E-04
   0.820E+02 0.160E+03 -.483E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.745E-03 0.118E-03 -.233E-03
   -.820E+02 0.160E+03 -.482E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.138E-02 0.383E-05 0.285E-03
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.887E-03 -.352E-03 -.461E-03
   0.995E+01 -.161E+03 0.412E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.339E+02   -.319E-03 -.103E-03 -.913E-04
   -.999E+01 0.161E+03 0.417E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.338E+02   -.295E-03 0.174E-03 0.320E-04
   0.995E+01 0.161E+03 0.414E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   -.965E-04 0.298E-04 0.852E-03
   -.998E+01 -.161E+03 0.411E+01   0.198E+02 0.185E+03 0.298E+02   -.984E+01 -.245E+02 -.339E+02   0.251E-03 -.597E-03 -.944E-03
   -.564E+02 0.824E+02 0.419E+02   0.607E+02 -.877E+02 -.460E+02   -.430E+01 0.484E+01 0.393E+01   0.332E-02 0.188E-02 -.288E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.494E+01 0.395E+01   -.126E-02 -.425E-04 -.146E-03
   -.587E+02 -.811E+02 0.410E+02   0.632E+02 0.860E+02 -.450E+02   -.440E+01 -.494E+01 0.395E+01   -.303E-02 0.775E-03 0.298E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.494E+01 0.395E+01   0.194E-02 -.667E-03 0.274E-03
   0.425E+02 0.387E+02 -.921E+02   -.455E+02 -.421E+02 0.985E+02   0.300E+01 0.343E+01 -.636E+01   0.189E-02 -.102E-02 -.269E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.301E+01 -.343E+01 -.637E+01   -.166E-02 0.457E-03 -.536E-04
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.636E+01   -.218E-02 -.778E-03 -.166E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.185E-02 0.609E-03 0.393E-03
   -.271E+02 0.110E+03 -.470E+01   0.274E+02 -.118E+03 0.455E+01   -.289E+00 0.777E+01 0.150E+00   -.706E-03 0.104E-03 0.681E-04
   0.271E+02 -.110E+03 -.466E+01   -.274E+02 0.118E+03 0.451E+01   0.290E+00 -.777E+01 0.151E+00   0.181E-03 -.433E-04 0.331E-03
   -.271E+02 -.110E+03 -.466E+01   0.274E+02 0.118E+03 0.451E+01   -.290E+00 -.777E+01 0.152E+00   0.305E-03 -.174E-03 0.425E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.454E+01   0.289E+00 0.777E+01 0.149E+00   -.310E-03 -.488E-03 -.945E-03
   -.325E+02 0.361E+02 0.222E+02   0.355E+02 -.397E+02 -.251E+02   -.309E+01 0.370E+01 0.287E+01   0.577E-03 0.332E-03 -.901E-04
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.357E-03 -.981E-04 -.904E-04
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   -.603E-03 0.166E-03 0.921E-05
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.408E-03 -.122E-03 0.152E-03
   0.201E+02 0.207E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.601E-03 -.364E-03 -.388E-04
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.504E-03 0.106E-03 -.866E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.735E-03 -.256E-03 0.808E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.510E-03 0.148E-03 0.366E-04
   -.710E+01 0.548E+02 -.748E+00   0.741E+01 -.605E+02 0.652E+00   -.313E+00 0.569E+01 0.940E-01   -.269E-03 0.697E-04 0.230E-04
   0.709E+01 -.548E+02 -.740E+00   -.740E+01 0.605E+02 0.642E+00   0.312E+00 -.569E+01 0.946E-01   0.282E-04 -.187E-04 0.904E-04
   -.710E+01 -.548E+02 -.737E+00   0.741E+01 0.604E+02 0.637E+00   -.312E+00 -.569E+01 0.953E-01   0.540E-04 -.670E-04 0.155E-03
   0.709E+01 0.548E+02 -.745E+00   -.740E+01 -.604E+02 0.648E+00   0.312E+00 0.569E+01 0.943E-01   -.727E-04 -.125E-03 -.197E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.506E-03 -.276E-03 -.945E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.218E-03 0.255E-03 -.137E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.337E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.313E-03 -.422E-03 0.625E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.220E-03 0.227E-03 -.510E-05
   0.362E+01 0.243E+02 0.304E+02   -.291E+01 -.290E+02 -.352E+02   -.726E+00 0.464E+01 0.479E+01   0.558E-03 0.298E-03 0.909E-06
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.191E-03 0.694E-04 -.147E-03
   0.361E+01 -.243E+02 0.305E+02   -.289E+01 0.290E+02 -.353E+02   -.727E+00 -.464E+01 0.479E+01   -.336E-03 0.132E-03 0.109E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.164E-03 -.103E-03 0.238E-05
   -.389E+02 0.802E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.742E-03 0.143E-04 0.273E-04
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.430E-03 0.845E-04 -.736E-04
   -.389E+02 -.802E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.503E-03 -.524E-04 0.670E-04
   0.389E+02 0.797E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.401E-03 -.841E-04 -.224E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.451E-03 -.145E-03 0.150E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.476E-03 0.339E-03 -.144E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.417E-03 -.308E-03 0.164E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.406E-03 0.180E-03 -.790E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.290E-03 0.834E-04 0.206E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.386E-03 0.448E-05 -.187E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.434E+00 -.528E+01 -.467E+01   0.300E-03 0.135E-03 0.288E-05
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.341E-03 -.177E-03 0.848E-05
   -.511E+02 0.330E+00 0.463E+02   0.560E+02 0.124E+00 -.492E+02   -.494E+01 -.454E+00 0.295E+01   0.195E-02 -.310E-03 0.231E-04
   0.511E+02 -.346E+00 0.464E+02   -.561E+02 -.115E+00 -.493E+02   0.495E+01 0.467E+00 0.294E+01   -.761E-03 0.629E-03 -.477E-03
   -.511E+02 -.357E+00 0.464E+02   0.560E+02 -.100E+00 -.493E+02   -.495E+01 0.463E+00 0.294E+01   -.104E-02 -.634E-03 0.267E-03
   0.511E+02 0.342E+00 0.463E+02   -.561E+02 0.119E+00 -.493E+02   0.495E+01 -.467E+00 0.293E+01   0.706E-03 0.132E-03 -.833E-04
   0.140E+03 0.201E+02 0.402E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.168E-02 0.839E-04 0.603E-03
   -.140E+03 -.201E+02 0.407E+01   0.168E+03 0.251E+02 -.197E+02   -.275E+02 -.497E+01 0.156E+02   0.170E-02 0.571E-03 -.387E-03
   0.140E+03 -.201E+02 0.408E+01   -.168E+03 0.251E+02 -.197E+02   0.275E+02 -.497E+01 0.156E+02   0.199E-02 -.341E-03 0.516E-03
   -.140E+03 0.201E+02 0.402E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.153E-02 -.333E-04 -.106E-04
   -.312E+02 0.553E+01 -.110E+01   0.306E+02 -.564E+01 0.936E+00   0.561E+00 0.114E+00 0.152E+00   0.176E-02 0.266E-02 -.129E-02
   0.310E+02 -.555E+01 -.111E+01   -.303E+02 0.569E+01 0.997E+00   -.641E+00 -.144E+00 0.111E+00   0.100E-02 0.416E-03 -.109E-02
   -.312E+02 -.568E+01 -.117E+01   0.306E+02 0.586E+01 0.105E+01   0.614E+00 -.176E+00 0.112E+00   0.502E-02 0.253E-02 0.751E-04
   0.310E+02 0.555E+01 -.111E+01   -.303E+02 -.569E+01 0.986E+00   -.642E+00 0.145E+00 0.115E+00   -.224E-02 -.105E-02 0.157E-02
 -----------------------------------------------------------------------------------------------
   0.616E+00 0.191E+00 -.868E+02   -.153E-12 -.190E-12 -.321E-13   -.617E+00 -.191E+00 0.867E+02   0.737E-03 0.236E-03 -.936E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292         0.090914      0.319832      0.091185
      5.85174      4.41008      7.77832         0.008137     -0.001224      0.002827
      7.23227      0.58482      2.05292        -0.011009      0.001150      0.002834
      1.49040      7.06570      7.77832         0.008738      0.000637      0.002144
      1.17849      1.78907      2.03720         0.034431      0.083912      0.004900
      7.54419      5.86146      7.76259         0.001560     -0.006730      0.002601
      5.53982      2.03619      2.03720        -0.007928     -0.003175      0.004515
      3.18285      5.61433      7.76259         0.002390      0.006170      0.001462
      3.88750      5.58035      0.47905         0.001370     -0.004503     -0.000486
      4.83517      2.07017      6.20445         0.000774     -0.000757     -0.001619
      8.24884      5.89543      0.47905        -0.002257     -0.001981     -0.000251
      0.47384      1.75509      6.20445         0.002292      0.001815     -0.001527
      2.19921      7.04183      0.44383         0.005820     -0.006496      0.000829
      6.52346      0.60869      6.16923        -0.003500      0.000549     -0.000757
      6.56055      4.43396      0.44383         0.001937     -0.000177     -0.000254
      2.16213      3.21657      6.16923        -0.002287      0.000320     -0.001787
      4.95944      4.93485      3.06032         0.000033     -0.007186     -0.007745
      3.76324      2.71567      8.78572        -0.001181      0.004705     -0.006358
      0.59810      6.54093      3.06032         0.001466      0.003395     -0.004295
      8.12457      1.10959      8.78572        -0.002297     -0.003783     -0.009059
      4.40000      4.87738      5.22096         0.000597     -0.007448      0.000741
      4.32268      2.77314     10.94636         0.000024      0.008243      0.004644
      0.03866      6.59841      5.22096        -0.000741      0.004818      0.005603
      8.68401      1.05212     10.94636        -0.001793     -0.007686     -0.002121
      2.37244      2.13156      1.73943        -0.073896     -0.530510     -0.154399
      6.35023      5.52646      7.46483        -0.014542      0.017449     -0.014293
      6.73378      1.70120      1.73943         0.018853      0.015708     -0.015352
      1.98889      5.94933      7.46483        -0.015404     -0.016974     -0.014689
      2.81168      6.04831      0.95156        -0.011107      0.000569      0.010468
      5.91099      1.60222      6.67695         0.006518      0.007510      0.014120
      7.17302      5.42748      0.95156        -0.003760      0.007554      0.012130
      1.54966      2.22304      6.67695         0.004938     -0.008771      0.014079
      4.70718      4.30298      4.13649        -0.000809      0.016053      0.007858
      4.01549      3.34754      9.86189         0.000534     -0.013149      0.005247
      0.34584      7.17281      4.13649        -0.000000     -0.012548      0.002499
      8.37683      0.47772      9.86189         0.001637      0.014852      0.009343
      2.98832      1.39735      1.17067        -0.063066      0.106162      0.052004
      5.73435      6.25318      6.89606         0.000996     -0.002226      0.001130
      7.34966      2.42791      1.17067        -0.000807     -0.002904      0.001379
      1.37301      5.22261      6.89606         0.000931      0.002335      0.001088
      2.37727      5.57205      1.85315        -0.000223      0.002571     -0.000014
      6.34540      2.07847      7.57855        -0.000336     -0.001210     -0.000515
      6.73861      5.90374      1.85315         0.000393     -0.000973     -0.000574
      1.98406      1.74679      7.57855        -0.000279      0.001183     -0.000544
      4.76269      3.19589      4.11436         0.000014      0.000239     -0.000893
      3.95998      4.45464      9.83976        -0.000121     -0.000864     -0.001270
      0.40136      0.62937      4.11436         0.000207     -0.000986     -0.002357
      8.32132      7.02115      9.83976         0.000175      0.000870     -0.001309
      0.71609      4.85159      3.46300        -0.001546      0.003736      0.002265
      8.00658      2.79893      9.18840         0.000853     -0.002595      0.001536
      5.07743      6.62420      3.46300        -0.000702     -0.000742      0.001462
      3.64524      1.02633      9.18840         0.000646      0.001722      0.001834
      0.74117      3.15247      3.13074        -0.006879     -0.002694      0.003193
      7.98150      4.49805      8.85614         0.003034     -0.007959      0.008329
      5.10251      0.67279      3.13074        -0.003205     -0.008028      0.007243
      3.62016      6.97773      8.85614         0.003206      0.008421      0.008540
      1.38574      3.72703      4.60455        -0.003799      0.003201     -0.006497
      7.33694      3.92350     10.32994         0.002689     -0.002650     -0.006747
      5.74708      0.09823      4.60455        -0.002759     -0.002895     -0.007479
      2.97560      7.55229     10.32994         0.002545      0.003417     -0.006050
      7.95018      4.68042      4.99747         0.003955     -0.003826     -0.001511
      0.77249      2.97011     10.72287        -0.003963      0.002888     -0.001207
      3.58884      6.79537      4.99747         0.003670      0.004444     -0.001413
      5.13383      0.85515     10.72287        -0.004150     -0.004406     -0.001100
      8.13240      3.03149      5.17369        -0.000600      0.006841     -0.004249
      0.59027      4.61903     10.89909        -0.000013     -0.006603     -0.004002
      3.77106      0.79377      5.17369        -0.000749     -0.007314     -0.003886
      4.95161      6.85675     10.89909         0.000636      0.007559     -0.003876
      0.63090      3.88174      3.88237         0.010167     -0.000201      0.002578
      8.09177      3.76879      9.60776        -0.009380      0.005671     -0.001415
      4.99224      7.59405      3.88237         0.009221      0.004896     -0.001445
      3.73043      0.05648      9.60776        -0.009747     -0.005501     -0.001502
      8.04581      3.79255      4.47702        -0.010550     -0.004375      0.002948
      0.67686      3.85797     10.20242         0.011272      0.004345      0.003207
      3.68447      0.03271      4.47702        -0.010315      0.003669      0.004591
      5.03820      7.61781     10.20242         0.011367     -0.004391      0.002553
      4.72373      3.82033      1.26521         0.018202      0.006911     -0.009508
      3.99894      3.83020      6.99060        -0.000778     -0.000884     -0.000506
      0.36239      0.00493      1.26521         0.009860      0.010305      0.000598
      8.36028      7.64559      6.99060        -0.000521      0.000700     -0.001646
 -----------------------------------------------------------------------------------
    total drift:                                0.000483     -0.000203     -0.157421


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.61987655 eV

  energy  without entropy=     -482.63738787  energy(sigma->0) =     -482.62571366

 d Force =-0.1753265E-04[-0.453E-02, 0.450E-02]  d Energy =-0.8929255E-05-0.860E-05
 d Force =-0.1692465E+00[-0.203E+00,-0.135E+00]  d Ewald  =-0.1692241E+00-0.224E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  26/ 66
  Displacement:        1/  2
  Total:              51/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.01
    GENKIN:  cpu time    0.03: real time    0.02
    ORTHCH:  cpu time    0.92: real time    0.92
     LOOP+:  cpu time   46.93: real time   47.02


----------------------------------------- Iteration   53(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.76: real time    4.76
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.85: real time    4.86

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.4398392E-03  (-0.3619959E-01)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5854305 magnetization 

 Broyden mixing:
  rms(total) = 0.20188E-01    rms(broyden)= 0.20139E-01
  rms(prec ) = 0.23057E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.74542693
  -Hartree energ DENC   =    -10132.11717032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32784545
  PAW double counting   =     28145.69260823   -28906.83373499
  entropy T*S    EENTRO =         0.01702270
  eigenvalues    EBANDS =     -2544.35065890
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62031628 eV

  energy without entropy =     -482.63733898  energy(sigma->0) =     -482.62599052


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.70: real time    5.71
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.79: real time    5.80

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) :-0.1787462E-04  (-0.5488897E-03)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5848333 magnetization 

 Broyden mixing:
  rms(total) = 0.12798E-01    rms(broyden)= 0.12793E-01
  rms(prec ) = 0.14307E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5578
  1.5578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.74542693
  -Hartree energ DENC   =    -10132.05446916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32158068
  PAW double counting   =     28143.16438253   -28904.31707780
  entropy T*S    EENTRO =         0.01699164
  eigenvalues    EBANDS =     -2544.39551359
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62033416 eV

  energy without entropy =     -482.63732580  energy(sigma->0) =     -482.62599804


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.63: real time    5.63
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.70: real time    5.71

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) : 0.1574170E-03  (-0.5179511E-04)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5856209 magnetization 

 Broyden mixing:
  rms(total) = 0.50475E-02    rms(broyden)= 0.50454E-02
  rms(prec ) = 0.58678E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5423
  0.8400  2.2446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.74542693
  -Hartree energ DENC   =    -10132.01966779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31792237
  PAW double counting   =     28140.41678033   -28901.55860728
  entropy T*S    EENTRO =         0.01701606
  eigenvalues    EBANDS =     -2544.43739198
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62017674 eV

  energy without entropy =     -482.63719280  energy(sigma->0) =     -482.62584876


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.42: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.51

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) : 0.2396456E-04  (-0.1284355E-04)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5853370 magnetization 

 Broyden mixing:
  rms(total) = 0.15535E-02    rms(broyden)= 0.15526E-02
  rms(prec ) = 0.19086E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4282
  2.3375  0.9736  0.9736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.74542693
  -Hartree energ DENC   =    -10132.07137073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32011546
  PAW double counting   =     28138.80738691   -28899.94724579
  entropy T*S    EENTRO =         0.01697333
  eigenvalues    EBANDS =     -2544.38978349
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62015278 eV

  energy without entropy =     -482.63712610  energy(sigma->0) =     -482.62581055


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.84: real time    5.85
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.92: real time    5.93

 eigenvalue-minimisations  :  4872
 total energy-change (2. order) : 0.7858216E-07  (-0.3398432E-05)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5854842 magnetization 

 Broyden mixing:
  rms(total) = 0.85459E-03    rms(broyden)= 0.85377E-03
  rms(prec ) = 0.10138E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3730
  2.3476  0.9209  0.9209  1.3027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.74542693
  -Hartree energ DENC   =    -10132.08288611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32055798
  PAW double counting   =     28138.45631406   -28899.59273482
  entropy T*S    EENTRO =         0.01695641
  eigenvalues    EBANDS =     -2544.38213175
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62015270 eV

  energy without entropy =     -482.63710911  energy(sigma->0) =     -482.62580483


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.70: real time    5.70
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.74: real time    5.75

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) :-0.2432362E-06  (-0.5654633E-06)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5854842 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.74542693
  -Hartree energ DENC   =    -10132.09858082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32125724
  PAW double counting   =     28138.32709701   -28899.46823516
  entropy T*S    EENTRO =         0.01695372
  eigenvalues    EBANDS =     -2544.36241648
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62015294 eV

  energy without entropy =     -482.63710666  energy(sigma->0) =     -482.62580418


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8506
   2-  1s   -505.8670
   3-  1s   -505.8710
   4-  1s   -505.8674
   5-  1s   -506.0516
   6-  1s   -506.0253
   7-  1s   -506.0266
   8-  1s   -506.0251
   9-  1s   -506.0309
  10-  1s   -506.0297
  11-  1s   -506.0342
  12-  1s   -506.0307
  13-  1s   -506.1489
  14-  1s   -506.1451
  15-  1s   -506.1482
  16-  1s   -506.1451
  17-  1s   -505.9701
  18-  1s   -505.9729
  19-  1s   -505.9764
  20-  1s   -505.9751
  21-  1s   -505.9133
  22-  1s   -505.9147
  23-  1s   -505.9176
  24-  1s   -505.9190
  25-  1s   -267.2649
  26-  1s   -267.2558
  27-  1s   -267.2585
  28-  1s   -267.2559
  29-  1s   -267.3741
  30-  1s   -267.3726
  31-  1s   -267.3751
  32-  1s   -267.3729
  33-  1s   -267.2715
  34-  1s   -267.2739
  35-  1s   -267.2774
  36-  1s   -267.2770
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3159
  70-  1s   -378.3146
  71-  1s   -378.3142
  72-  1s   -378.3151
  73-  1s   -376.6144
  74-  1s   -376.6148
  75-  1s   -376.6145
  76-  1s   -376.6153
  77-  1s  -9518.5366  2s  -1151.9808  2p   -997.6311  3s   -123.5648  3p    -77.7622
     
  78-  1s  -9518.5396  2s  -1151.9837  2p   -997.6339  3s   -123.5685  3p    -77.7659
     
  79-  1s  -9518.5494  2s  -1151.9935  2p   -997.6438  3s   -123.5777  3p    -77.7750
     
  80-  1s  -9518.5408  2s  -1151.9848  2p   -997.6351  3s   -123.5696  3p    -77.7670
     

 E-fermi :  -0.6806     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0684      2.00000
      2     -22.0250      2.00000
      3     -21.9413      2.00000
      4     -21.9390      2.00000
      5     -21.8669      2.00000
      6     -21.8626      2.00000
      7     -21.8347      2.00000
      8     -21.8229      2.00000
      9     -21.8073      2.00000
     10     -21.7865      2.00000
     11     -21.7766      2.00000
     12     -21.7630      2.00000
     13     -20.0416      2.00000
     14     -20.0346      2.00000
     15     -20.0320      2.00000
     16     -20.0312      2.00000
     17     -19.8444      2.00000
     18     -19.7937      2.00000
     19     -19.6578      2.00000
     20     -19.6533      2.00000
     21     -19.5958      2.00000
     22     -19.5756      2.00000
     23     -19.5559      2.00000
     24     -19.5422      2.00000
     25     -19.5164      2.00000
     26     -19.4680      2.00000
     27     -19.4647      2.00000
     28     -19.4450      2.00000
     29     -14.4697      2.00000
     30     -14.4686      2.00000
     31     -14.4621      2.00000
     32     -14.4612      2.00000
     33      -9.9370      2.00000
     34      -9.8835      2.00000
     35      -9.8657      2.00000
     36      -9.8059      2.00000
     37      -9.7461      2.00000
     38      -9.6725      2.00000
     39      -9.6009      2.00000
     40      -9.5917      2.00000
     41      -9.2746      2.00000
     42      -9.1572      2.00000
     43      -9.1308      2.00000
     44      -9.0418      2.00000
     45      -8.5980      2.00000
     46      -8.5967      2.00000
     47      -8.5919      2.00000
     48      -8.5711      2.00000
     49      -8.5270      2.00000
     50      -8.5214      2.00000
     51      -8.2618      2.00000
     52      -8.2459      2.00000
     53      -8.2317      2.00000
     54      -8.2250      2.00000
     55      -7.8146      2.00000
     56      -7.6443      2.00000
     57      -7.6268      2.00000
     58      -7.6077      2.00000
     59      -7.5379      2.00000
     60      -7.4413      2.00000
     61      -7.4288      2.00000
     62      -7.4181      2.00000
     63      -7.3518      2.00000
     64      -7.3354      2.00000
     65      -7.1537      2.00000
     66      -7.1373      2.00000
     67      -7.1307      2.00000
     68      -7.0485      2.00000
     69      -6.8062      2.00000
     70      -6.7688      2.00000
     71      -6.7383      2.00000
     72      -6.7280      2.00000
     73      -6.6525      2.00000
     74      -6.5490      2.00000
     75      -6.4851      2.00000
     76      -6.3963      2.00000
     77      -6.2642      2.00000
     78      -6.2042      2.00000
     79      -6.1078      2.00000
     80      -6.0807      2.00000
     81      -6.0514      2.00000
     82      -5.9061      2.00000
     83      -5.7558      2.00000
     84      -5.7147      2.00000
     85      -5.6805      2.00000
     86      -5.5971      2.00000
     87      -5.5744      2.00000
     88      -5.5548      2.00000
     89      -5.4932      2.00000
     90      -5.4462      2.00000
     91      -5.4153      2.00000
     92      -5.4002      2.00000
     93      -5.3006      2.00000
     94      -5.2334      2.00000
     95      -5.1425      2.00000
     96      -5.0652      2.00000
     97      -4.9855      2.00000
     98      -4.9581      2.00000
     99      -4.8239      2.00000
    100      -4.7686      2.00000
    101      -4.7536      2.00000
    102      -4.6319      2.00000
    103      -4.5835      2.00000
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    105      -4.5171      2.00000
    106      -4.4806      2.00000
    107      -4.4379      2.00000
    108      -4.4178      2.00000
    109      -4.2594      2.00000
    110      -4.2419      2.00000
    111      -4.2031      2.00000
    112      -4.1347      2.00000
    113      -4.0982      2.00000
    114      -3.8952      2.00000
    115      -3.7722      2.00000
    116      -3.7664      2.00000
    117      -3.7460      2.00000
    118      -3.3492      2.00000
    119      -2.9830      2.00000
    120      -2.8453      2.00000
    121      -2.8109      2.00000
    122      -2.7202      2.00000
    123      -2.6716      2.00000
    124      -2.6624      2.00000
    125      -2.5875      2.00000
    126      -2.5042      2.00000
    127      -2.4764      2.00000
    128      -2.4437      2.00000
    129      -2.3618      2.00000
    130      -2.3128      2.00000
    131      -2.2929      2.00000
    132      -2.2879      2.00000
    133      -2.1994      2.00000
    134      -2.1666      2.00000
    135      -2.1064      2.00000
    136      -2.0871      2.00000
    137      -2.0752      2.00000
    138      -2.0545      2.00000
    139      -1.8700      2.00000
    140      -1.8639      2.00000
    141      -1.8270      2.00000
    142      -1.6555      2.00000
    143      -1.6422      2.00000
    144      -1.6308      2.00000
    145      -1.3526      2.00000
    146      -1.3071      2.00000
    147      -1.3057      2.00000
    148      -1.2430      2.00000
    149      -1.2409      2.00000
    150      -1.2140      2.00000
    151      -1.1650      2.00000
    152      -1.0585      2.00000
    153      -1.0289      2.00001
    154      -0.8146      2.06744
    155      -0.7441      1.87051
    156      -0.6950      1.24127
    157       3.5923      0.00000
    158       3.6306      0.00000
    159       3.6893      0.00000
    160       3.7579      0.00000
    161       3.7789      0.00000
    162       3.8880      0.00000
    163       4.0229      0.00000
    164       4.0716      0.00000
    165       4.1110      0.00000
    166       4.1241      0.00000
    167       4.2073      0.00000
    168       4.3886      0.00000
    169       4.6202      0.00000
    170       5.1052      0.00000
    171       5.7016      0.00000
    172       5.8620      0.00000
    173       6.0744      0.00000
    174       6.1396      0.00000
    175       6.3195      0.00000
    176       6.3986      0.00000
    177       6.5800      0.00000
    178       6.5976      0.00000
    179       6.7151      0.00000
    180       6.7669      0.00000
    181       6.8681      0.00000
    182       7.1132      0.00000
    183       7.1317      0.00000
    184       7.4114      0.00000
    185       7.4695      0.00000
    186       7.6088      0.00000
    187       7.7301      0.00000
    188       7.7430      0.00000
    189       7.8675      0.00000
    190       7.9218      0.00000
    191       8.0119      0.00000
    192       8.2314      0.00000
    193       8.2326      0.00000
    194       8.2651      0.00000
    195       8.3181      0.00000
    196       8.4367      0.00000
    197       8.5587      0.00000
    198       8.7082      0.00000
    199       8.7359      0.00000
    200       8.7651      0.00000
    201       8.9234      0.00000
    202       9.0869      0.00000
    203       9.2599      0.00000
    204       9.2755      0.00000
    205       9.2800      0.00000
    206       9.3797      0.00000
    207       9.4438      0.00000
    208       9.5955      0.00000
    209       9.7453      0.00000
    210       9.7471      0.00000
    211       9.7601      0.00000
    212       9.9036      0.00000
    213       9.9975      0.00000
    214      10.1730      0.00000
    215      10.1802      0.00000
    216      10.1919      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0422      2.00000
      2     -22.0040      2.00000
      3     -21.9820      2.00000
      4     -21.9597      2.00000
      5     -21.8542      2.00000
      6     -21.8507      2.00000
      7     -21.8348      2.00000
      8     -21.8273      2.00000
      9     -21.8057      2.00000
     10     -21.7952      2.00000
     11     -21.7774      2.00000
     12     -21.7666      2.00000
     13     -20.0388      2.00000
     14     -20.0344      2.00000
     15     -20.0337      2.00000
     16     -20.0319      2.00000
     17     -19.8026      2.00000
     18     -19.7589      2.00000
     19     -19.7118      2.00000
     20     -19.6899      2.00000
     21     -19.5754      2.00000
     22     -19.5575      2.00000
     23     -19.5482      2.00000
     24     -19.5413      2.00000
     25     -19.5126      2.00000
     26     -19.4830      2.00000
     27     -19.4724      2.00000
     28     -19.4556      2.00000
     29     -14.4678      2.00000
     30     -14.4666      2.00000
     31     -14.4639      2.00000
     32     -14.4628      2.00000
     33      -9.9207      2.00000
     34      -9.8910      2.00000
     35      -9.8399      2.00000
     36      -9.8106      2.00000
     37      -9.7239      2.00000
     38      -9.6590      2.00000
     39      -9.6457      2.00000
     40      -9.6190      2.00000
     41      -9.2438      2.00000
     42      -9.1863      2.00000
     43      -9.0592      2.00000
     44      -9.0275      2.00000
     45      -8.6123      2.00000
     46      -8.6028      2.00000
     47      -8.5885      2.00000
     48      -8.5785      2.00000
     49      -8.4787      2.00000
     50      -8.4162      2.00000
     51      -8.2996      2.00000
     52      -8.2593      2.00000
     53      -8.2437      2.00000
     54      -8.1909      2.00000
     55      -8.1108      2.00000
     56      -7.9635      2.00000
     57      -7.5907      2.00000
     58      -7.5267      2.00000
     59      -7.4514      2.00000
     60      -7.4181      2.00000
     61      -7.4163      2.00000
     62      -7.3908      2.00000
     63      -7.3857      2.00000
     64      -7.3541      2.00000
     65      -7.1439      2.00000
     66      -7.1301      2.00000
     67      -7.0810      2.00000
     68      -7.0581      2.00000
     69      -6.7839      2.00000
     70      -6.7295      2.00000
     71      -6.6841      2.00000
     72      -6.6360      2.00000
     73      -6.5878      2.00000
     74      -6.5620      2.00000
     75      -6.4203      2.00000
     76      -6.3940      2.00000
     77      -6.3033      2.00000
     78      -6.2449      2.00000
     79      -6.2097      2.00000
     80      -6.1373      2.00000
     81      -5.9810      2.00000
     82      -5.8473      2.00000
     83      -5.8397      2.00000
     84      -5.7257      2.00000
     85      -5.6894      2.00000
     86      -5.6150      2.00000
     87      -5.5817      2.00000
     88      -5.5560      2.00000
     89      -5.5063      2.00000
     90      -5.4887      2.00000
     91      -5.4269      2.00000
     92      -5.4153      2.00000
     93      -5.1945      2.00000
     94      -5.1601      2.00000
     95      -5.1476      2.00000
     96      -5.0740      2.00000
     97      -4.8640      2.00000
     98      -4.8093      2.00000
     99      -4.7848      2.00000
    100      -4.6885      2.00000
    101      -4.6779      2.00000
    102      -4.6256      2.00000
    103      -4.6226      2.00000
    104      -4.5676      2.00000
    105      -4.5631      2.00000
    106      -4.5101      2.00000
    107      -4.4937      2.00000
    108      -4.4362      2.00000
    109      -4.2499      2.00000
    110      -4.2274      2.00000
    111      -4.1588      2.00000
    112      -4.1430      2.00000
    113      -4.1025      2.00000
    114      -4.0439      2.00000
    115      -4.0224      2.00000
    116      -3.9776      2.00000
    117      -3.6304      2.00000
    118      -3.2883      2.00000
    119      -3.2724      2.00000
    120      -3.1071      2.00000
    121      -2.6441      2.00000
    122      -2.6419      2.00000
    123      -2.5918      2.00000
    124      -2.5393      2.00000
    125      -2.4783      2.00000
    126      -2.4321      2.00000
    127      -2.4000      2.00000
    128      -2.3946      2.00000
    129      -2.3091      2.00000
    130      -2.2692      2.00000
    131      -2.2395      2.00000
    132      -2.1998      2.00000
    133      -2.1941      2.00000
    134      -2.1628      2.00000
    135      -2.1423      2.00000
    136      -2.1190      2.00000
    137      -2.0747      2.00000
    138      -2.0138      2.00000
    139      -1.9746      2.00000
    140      -1.8612      2.00000
    141      -1.8550      2.00000
    142      -1.7268      2.00000
    143      -1.6676      2.00000
    144      -1.6593      2.00000
    145      -1.3633      2.00000
    146      -1.2942      2.00000
    147      -1.2857      2.00000
    148      -1.2694      2.00000
    149      -1.1893      2.00000
    150      -1.1796      2.00000
    151      -1.0926      2.00000
    152      -1.0386      2.00001
    153      -0.9929      2.00009
    154      -0.9039      2.00703
    155      -0.8498      2.03780
    156      -0.8206      2.06356
    157       3.6009      0.00000
    158       3.6708      0.00000
    159       3.7477      0.00000
    160       3.8117      0.00000
    161       3.8441      0.00000
    162       3.8703      0.00000
    163       3.9487      0.00000
    164       3.9852      0.00000
    165       4.0897      0.00000
    166       4.1491      0.00000
    167       4.2174      0.00000
    168       4.3306      0.00000
    169       4.8240      0.00000
    170       5.2873      0.00000
    171       5.2959      0.00000
    172       5.6496      0.00000
    173       6.0302      0.00000
    174       6.0934      0.00000
    175       6.2629      0.00000
    176       6.3027      0.00000
    177       6.5867      0.00000
    178       6.6043      0.00000
    179       6.7459      0.00000
    180       6.8542      0.00000
    181       6.9325      0.00000
    182       7.0515      0.00000
    183       7.1405      0.00000
    184       7.2962      0.00000
    185       7.4428      0.00000
    186       7.5843      0.00000
    187       7.6265      0.00000
    188       7.8728      0.00000
    189       7.9648      0.00000
    190       7.9949      0.00000
    191       8.1636      0.00000
    192       8.1965      0.00000
    193       8.3450      0.00000
    194       8.4225      0.00000
    195       8.4644      0.00000
    196       8.5284      0.00000
    197       8.6283      0.00000
    198       8.7011      0.00000
    199       8.7904      0.00000
    200       8.9028      0.00000
    201       9.0023      0.00000
    202       9.1243      0.00000
    203       9.1609      0.00000
    204       9.2239      0.00000
    205       9.2475      0.00000
    206       9.2965      0.00000
    207       9.3243      0.00000
    208       9.5391      0.00000
    209       9.6529      0.00000
    210       9.7176      0.00000
    211       9.9643      0.00000
    212      10.0213      0.00000
    213      10.0684      0.00000
    214      10.0989      0.00000
    215      10.1425      0.00000
    216      10.1603      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0381      2.00000
      2     -22.0114      2.00000
      3     -21.9328      2.00000
      4     -21.9303      2.00000
      5     -21.8971      2.00000
      6     -21.8897      2.00000
      7     -21.8292      2.00000
      8     -21.8226      2.00000
      9     -21.8059      2.00000
     10     -21.7953      2.00000
     11     -21.7818      2.00000
     12     -21.7695      2.00000
     13     -20.0367      2.00000
     14     -20.0330      2.00000
     15     -20.0322      2.00000
     16     -20.0317      2.00000
     17     -19.8121      2.00000
     18     -19.7777      2.00000
     19     -19.6535      2.00000
     20     -19.6460      2.00000
     21     -19.6351      2.00000
     22     -19.6272      2.00000
     23     -19.5341      2.00000
     24     -19.5306      2.00000
     25     -19.4964      2.00000
     26     -19.4756      2.00000
     27     -19.4714      2.00000
     28     -19.4513      2.00000
     29     -14.4675      2.00000
     30     -14.4668      2.00000
     31     -14.4635      2.00000
     32     -14.4630      2.00000
     33      -9.8450      2.00000
     34      -9.7943      2.00000
     35      -9.7752      2.00000
     36      -9.7062      2.00000
     37      -9.6794      2.00000
     38      -9.6398      2.00000
     39      -9.5740      2.00000
     40      -9.5295      2.00000
     41      -9.4273      2.00000
     42      -9.2935      2.00000
     43      -9.2499      2.00000
     44      -9.2076      2.00000
     45      -8.7070      2.00000
     46      -8.6968      2.00000
     47      -8.5788      2.00000
     48      -8.5751      2.00000
     49      -8.4466      2.00000
     50      -8.4282      2.00000
     51      -8.2643      2.00000
     52      -8.2578      2.00000
     53      -8.2117      2.00000
     54      -8.1847      2.00000
     55      -8.0537      2.00000
     56      -7.9372      2.00000
     57      -7.5529      2.00000
     58      -7.5169      2.00000
     59      -7.4875      2.00000
     60      -7.4608      2.00000
     61      -7.4225      2.00000
     62      -7.3789      2.00000
     63      -7.3588      2.00000
     64      -7.3414      2.00000
     65      -7.1022      2.00000
     66      -7.1008      2.00000
     67      -7.0739      2.00000
     68      -7.0376      2.00000
     69      -6.7313      2.00000
     70      -6.6739      2.00000
     71      -6.6707      2.00000
     72      -6.6215      2.00000
     73      -6.5950      2.00000
     74      -6.5834      2.00000
     75      -6.4890      2.00000
     76      -6.4841      2.00000
     77      -6.3027      2.00000
     78      -6.2994      2.00000
     79      -6.2223      2.00000
     80      -6.2159      2.00000
     81      -6.0007      2.00000
     82      -5.9181      2.00000
     83      -5.7760      2.00000
     84      -5.7500      2.00000
     85      -5.6532      2.00000
     86      -5.5905      2.00000
     87      -5.5785      2.00000
     88      -5.5460      2.00000
     89      -5.5080      2.00000
     90      -5.4596      2.00000
     91      -5.4081      2.00000
     92      -5.3710      2.00000
     93      -5.2119      2.00000
     94      -5.1961      2.00000
     95      -5.0997      2.00000
     96      -5.0972      2.00000
     97      -4.8509      2.00000
     98      -4.8303      2.00000
     99      -4.7695      2.00000
    100      -4.7224      2.00000
    101      -4.6744      2.00000
    102      -4.6618      2.00000
    103      -4.6101      2.00000
    104      -4.5600      2.00000
    105      -4.5466      2.00000
    106      -4.5113      2.00000
    107      -4.4836      2.00000
    108      -4.4478      2.00000
    109      -4.2612      2.00000
    110      -4.2397      2.00000
    111      -4.2055      2.00000
    112      -4.2016      2.00000
    113      -4.1584      2.00000
    114      -4.0604      2.00000
    115      -4.0571      2.00000
    116      -4.0013      2.00000
    117      -3.4899      2.00000
    118      -3.2124      2.00000
    119      -3.0627      2.00000
    120      -2.9906      2.00000
    121      -2.6181      2.00000
    122      -2.6120      2.00000
    123      -2.5441      2.00000
    124      -2.5331      2.00000
    125      -2.4463      2.00000
    126      -2.4222      2.00000
    127      -2.4101      2.00000
    128      -2.3028      2.00000
    129      -2.3002      2.00000
    130      -2.2634      2.00000
    131      -2.2485      2.00000
    132      -2.1928      2.00000
    133      -2.1824      2.00000
    134      -2.1637      2.00000
    135      -2.1173      2.00000
    136      -2.1037      2.00000
    137      -2.0170      2.00000
    138      -2.0157      2.00000
    139      -1.9487      2.00000
    140      -1.9211      2.00000
    141      -1.8345      2.00000
    142      -1.8181      2.00000
    143      -1.7749      2.00000
    144      -1.7226      2.00000
    145      -1.4766      2.00000
    146      -1.4481      2.00000
    147      -1.2760      2.00000
    148      -1.2671      2.00000
    149      -1.1788      2.00000
    150      -1.1457      2.00000
    151      -1.0635      2.00000
    152      -1.0264      2.00001
    153      -1.0066      2.00004
    154      -0.8843      2.01415
    155      -0.8628      2.02720
    156      -0.8219      2.06256
    157       3.5479      0.00000
    158       3.5717      0.00000
    159       3.7183      0.00000
    160       3.7555      0.00000
    161       3.7980      0.00000
    162       3.8603      0.00000
    163       3.9231      0.00000
    164       3.9583      0.00000
    165       4.1951      0.00000
    166       4.2041      0.00000
    167       4.2840      0.00000
    168       4.3658      0.00000
    169       4.9112      0.00000
    170       5.3500      0.00000
    171       5.5833      0.00000
    172       5.7684      0.00000
    173       6.0288      0.00000
    174       6.1444      0.00000
    175       6.1587      0.00000
    176       6.3177      0.00000
    177       6.3372      0.00000
    178       6.4098      0.00000
    179       6.5730      0.00000
    180       6.7112      0.00000
    181       6.9491      0.00000
    182       6.9765      0.00000
    183       7.1235      0.00000
    184       7.1968      0.00000
    185       7.6625      0.00000
    186       7.6812      0.00000
    187       7.8117      0.00000
    188       7.9211      0.00000
    189       7.9338      0.00000
    190       8.0564      0.00000
    191       8.0911      0.00000
    192       8.1276      0.00000
    193       8.2224      0.00000
    194       8.2394      0.00000
    195       8.3936      0.00000
    196       8.5066      0.00000
    197       8.5415      0.00000
    198       8.6678      0.00000
    199       8.8130      0.00000
    200       8.8993      0.00000
    201       8.9010      0.00000
    202       9.0837      0.00000
    203       9.1822      0.00000
    204       9.2039      0.00000
    205       9.2536      0.00000
    206       9.4716      0.00000
    207       9.5530      0.00000
    208       9.6832      0.00000
    209       9.7510      0.00000
    210       9.8044      0.00000
    211       9.8847      0.00000
    212       9.9215      0.00000
    213       9.9904      0.00000
    214      10.0913      0.00000
    215      10.1241      0.00000
    216      10.2179      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0164      2.00000
      2     -21.9936      2.00000
      3     -21.9648      2.00000
      4     -21.9520      2.00000
      5     -21.8771      2.00000
      6     -21.8706      2.00000
      7     -21.8420      2.00000
      8     -21.8316      2.00000
      9     -21.8113      2.00000
     10     -21.7966      2.00000
     11     -21.7811      2.00000
     12     -21.7718      2.00000
     13     -20.0355      2.00000
     14     -20.0336      2.00000
     15     -20.0323      2.00000
     16     -20.0317      2.00000
     17     -19.7775      2.00000
     18     -19.7492      2.00000
     19     -19.6980      2.00000
     20     -19.6820      2.00000
     21     -19.6014      2.00000
     22     -19.5953      2.00000
     23     -19.5468      2.00000
     24     -19.5425      2.00000
     25     -19.5054      2.00000
     26     -19.4912      2.00000
     27     -19.4639      2.00000
     28     -19.4541      2.00000
     29     -14.4665      2.00000
     30     -14.4657      2.00000
     31     -14.4644      2.00000
     32     -14.4637      2.00000
     33      -9.8352      2.00000
     34      -9.8051      2.00000
     35      -9.7556      2.00000
     36      -9.7168      2.00000
     37      -9.6420      2.00000
     38      -9.6293      2.00000
     39      -9.5856      2.00000
     40      -9.5630      2.00000
     41      -9.3910      2.00000
     42      -9.3015      2.00000
     43      -9.2682      2.00000
     44      -9.2245      2.00000
     45      -8.7168      2.00000
     46      -8.7070      2.00000
     47      -8.5843      2.00000
     48      -8.5776      2.00000
     49      -8.4112      2.00000
     50      -8.3592      2.00000
     51      -8.3019      2.00000
     52      -8.2778      2.00000
     53      -8.2103      2.00000
     54      -8.1350      2.00000
     55      -8.1131      2.00000
     56      -7.9863      2.00000
     57      -7.5380      2.00000
     58      -7.5183      2.00000
     59      -7.4918      2.00000
     60      -7.4689      2.00000
     61      -7.3982      2.00000
     62      -7.3753      2.00000
     63      -7.3624      2.00000
     64      -7.3441      2.00000
     65      -7.0975      2.00000
     66      -7.0923      2.00000
     67      -7.0764      2.00000
     68      -7.0480      2.00000
     69      -6.7527      2.00000
     70      -6.6880      2.00000
     71      -6.6772      2.00000
     72      -6.6439      2.00000
     73      -6.5743      2.00000
     74      -6.5547      2.00000
     75      -6.4749      2.00000
     76      -6.4285      2.00000
     77      -6.3155      2.00000
     78      -6.3085      2.00000
     79      -6.2442      2.00000
     80      -6.2006      2.00000
     81      -5.9878      2.00000
     82      -5.9241      2.00000
     83      -5.8083      2.00000
     84      -5.7779      2.00000
     85      -5.6392      2.00000
     86      -5.6079      2.00000
     87      -5.5719      2.00000
     88      -5.5378      2.00000
     89      -5.5023      2.00000
     90      -5.4818      2.00000
     91      -5.4149      2.00000
     92      -5.3627      2.00000
     93      -5.2235      2.00000
     94      -5.1641      2.00000
     95      -5.1186      2.00000
     96      -5.1042      2.00000
     97      -4.8870      2.00000
     98      -4.8280      2.00000
     99      -4.7769      2.00000
    100      -4.7369      2.00000
    101      -4.6951      2.00000
    102      -4.6679      2.00000
    103      -4.6232      2.00000
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    106      -4.5127      2.00000
    107      -4.4612      2.00000
    108      -4.4247      2.00000
    109      -4.2655      2.00000
    110      -4.2480      2.00000
    111      -4.2398      2.00000
    112      -4.2154      2.00000
    113      -4.1131      2.00000
    114      -4.0402      2.00000
    115      -4.0104      2.00000
    116      -3.8809      2.00000
    117      -3.3339      2.00000
    118      -3.1309      2.00000
    119      -2.9343      2.00000
    120      -2.8799      2.00000
    121      -2.8036      2.00000
    122      -2.7636      2.00000
    123      -2.6223      2.00000
    124      -2.5348      2.00000
    125      -2.4790      2.00000
    126      -2.4225      2.00000
    127      -2.3651      2.00000
    128      -2.3317      2.00000
    129      -2.2989      2.00000
    130      -2.2731      2.00000
    131      -2.2425      2.00000
    132      -2.2111      2.00000
    133      -2.1730      2.00000
    134      -2.1130      2.00000
    135      -2.0778      2.00000
    136      -2.0486      2.00000
    137      -2.0122      2.00000
    138      -1.9891      2.00000
    139      -1.9612      2.00000
    140      -1.9317      2.00000
    141      -1.8628      2.00000
    142      -1.8003      2.00000
    143      -1.7544      2.00000
    144      -1.7381      2.00000
    145      -1.4824      2.00000
    146      -1.4484      2.00000
    147      -1.3477      2.00000
    148      -1.2874      2.00000
    149      -1.2336      2.00000
    150      -1.1672      2.00000
    151      -1.1333      2.00000
    152      -1.1053      2.00000
    153      -0.9567      2.00067
    154      -0.8912      2.01121
    155      -0.8287      2.05696
    156      -0.7743      2.03465
    157       3.5926      0.00000
    158       3.6389      0.00000
    159       3.7020      0.00000
    160       3.7569      0.00000
    161       3.8228      0.00000
    162       3.8750      0.00000
    163       3.9039      0.00000
    164       3.9468      0.00000
    165       4.1303      0.00000
    166       4.2092      0.00000
    167       4.2574      0.00000
    168       4.3304      0.00000
    169       5.0686      0.00000
    170       5.4351      0.00000
    171       5.5041      0.00000
    172       5.7122      0.00000
    173       5.8471      0.00000
    174       5.9914      0.00000
    175       6.0473      0.00000
    176       6.1664      0.00000
    177       6.3466      0.00000
    178       6.3982      0.00000
    179       6.4610      0.00000
    180       6.6046      0.00000
    181       7.0570      0.00000
    182       7.1063      0.00000
    183       7.2683      0.00000
    184       7.3406      0.00000
    185       7.6641      0.00000
    186       7.7634      0.00000
    187       7.8536      0.00000
    188       7.9508      0.00000
    189       8.0363      0.00000
    190       8.0693      0.00000
    191       8.1406      0.00000
    192       8.2208      0.00000
    193       8.3414      0.00000
    194       8.3687      0.00000
    195       8.4284      0.00000
    196       8.4793      0.00000
    197       8.6125      0.00000
    198       8.6653      0.00000
    199       8.8264      0.00000
    200       8.9434      0.00000
    201       9.0518      0.00000
    202       9.1140      0.00000
    203       9.1694      0.00000
    204       9.2751      0.00000
    205       9.3029      0.00000
    206       9.4127      0.00000
    207       9.5110      0.00000
    208       9.5730      0.00000
    209       9.6609      0.00000
    210       9.7445      0.00000
    211       9.8155      0.00000
    212       9.9004      0.00000
    213       9.9861      0.00000
    214      10.0347      0.00000
    215      10.1089      0.00000
    216      10.1508      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0422      2.00000
      2     -22.0040      2.00000
      3     -21.9820      2.00000
      4     -21.9597      2.00000
      5     -21.8547      2.00000
      6     -21.8500      2.00000
      7     -21.8342      2.00000
      8     -21.8281      2.00000
      9     -21.8058      2.00000
     10     -21.7946      2.00000
     11     -21.7778      2.00000
     12     -21.7665      2.00000
     13     -20.0389      2.00000
     14     -20.0343      2.00000
     15     -20.0337      2.00000
     16     -20.0320      2.00000
     17     -19.8025      2.00000
     18     -19.7590      2.00000
     19     -19.7120      2.00000
     20     -19.6898      2.00000
     21     -19.5754      2.00000
     22     -19.5574      2.00000
     23     -19.5487      2.00000
     24     -19.5408      2.00000
     25     -19.5123      2.00000
     26     -19.4834      2.00000
     27     -19.4724      2.00000
     28     -19.4555      2.00000
     29     -14.4678      2.00000
     30     -14.4666      2.00000
     31     -14.4639      2.00000
     32     -14.4628      2.00000
     33      -9.9208      2.00000
     34      -9.8908      2.00000
     35      -9.8402      2.00000
     36      -9.8104      2.00000
     37      -9.7244      2.00000
     38      -9.6581      2.00000
     39      -9.6464      2.00000
     40      -9.6188      2.00000
     41      -9.2445      2.00000
     42      -9.1853      2.00000
     43      -9.0601      2.00000
     44      -9.0270      2.00000
     45      -8.6119      2.00000
     46      -8.6031      2.00000
     47      -8.5888      2.00000
     48      -8.5783      2.00000
     49      -8.4781      2.00000
     50      -8.4175      2.00000
     51      -8.3001      2.00000
     52      -8.2588      2.00000
     53      -8.2428      2.00000
     54      -8.1911      2.00000
     55      -8.1101      2.00000
     56      -7.9640      2.00000
     57      -7.5907      2.00000
     58      -7.5269      2.00000
     59      -7.4511      2.00000
     60      -7.4180      2.00000
     61      -7.4172      2.00000
     62      -7.3905      2.00000
     63      -7.3853      2.00000
     64      -7.3539      2.00000
     65      -7.1434      2.00000
     66      -7.1306      2.00000
     67      -7.0816      2.00000
     68      -7.0579      2.00000
     69      -6.7836      2.00000
     70      -6.7305      2.00000
     71      -6.6832      2.00000
     72      -6.6358      2.00000
     73      -6.5882      2.00000
     74      -6.5614      2.00000
     75      -6.4210      2.00000
     76      -6.3930      2.00000
     77      -6.3043      2.00000
     78      -6.2452      2.00000
     79      -6.2100      2.00000
     80      -6.1365      2.00000
     81      -5.9804      2.00000
     82      -5.8475      2.00000
     83      -5.8408      2.00000
     84      -5.7253      2.00000
     85      -5.6889      2.00000
     86      -5.6152      2.00000
     87      -5.5819      2.00000
     88      -5.5558      2.00000
     89      -5.5060      2.00000
     90      -5.4894      2.00000
     91      -5.4272      2.00000
     92      -5.4146      2.00000
     93      -5.1935      2.00000
     94      -5.1609      2.00000
     95      -5.1478      2.00000
     96      -5.0740      2.00000
     97      -4.8632      2.00000
     98      -4.8105      2.00000
     99      -4.7847      2.00000
    100      -4.6884      2.00000
    101      -4.6779      2.00000
    102      -4.6256      2.00000
    103      -4.6226      2.00000
    104      -4.5671      2.00000
    105      -4.5633      2.00000
    106      -4.5104      2.00000
    107      -4.4937      2.00000
    108      -4.4361      2.00000
    109      -4.2494      2.00000
    110      -4.2279      2.00000
    111      -4.1591      2.00000
    112      -4.1427      2.00000
    113      -4.1024      2.00000
    114      -4.0435      2.00000
    115      -4.0227      2.00000
    116      -3.9777      2.00000
    117      -3.6307      2.00000
    118      -3.2882      2.00000
    119      -3.2722      2.00000
    120      -3.1070      2.00000
    121      -2.6449      2.00000
    122      -2.6418      2.00000
    123      -2.5911      2.00000
    124      -2.5401      2.00000
    125      -2.4785      2.00000
    126      -2.4323      2.00000
    127      -2.3996      2.00000
    128      -2.3941      2.00000
    129      -2.3094      2.00000
    130      -2.2699      2.00000
    131      -2.2394      2.00000
    132      -2.1989      2.00000
    133      -2.1930      2.00000
    134      -2.1637      2.00000
    135      -2.1437      2.00000
    136      -2.1183      2.00000
    137      -2.0755      2.00000
    138      -2.0116      2.00000
    139      -1.9746      2.00000
    140      -1.8608      2.00000
    141      -1.8561      2.00000
    142      -1.7285      2.00000
    143      -1.6658      2.00000
    144      -1.6593      2.00000
    145      -1.3638      2.00000
    146      -1.2945      2.00000
    147      -1.2848      2.00000
    148      -1.2717      2.00000
    149      -1.1874      2.00000
    150      -1.1795      2.00000
    151      -1.0922      2.00000
    152      -1.0392      2.00000
    153      -0.9934      2.00009
    154      -0.9035      2.00713
    155      -0.8496      2.03802
    156      -0.8208      2.06337
    157       3.6006      0.00000
    158       3.6710      0.00000
    159       3.7485      0.00000
    160       3.8121      0.00000
    161       3.8430      0.00000
    162       3.8702      0.00000
    163       3.9492      0.00000
    164       3.9845      0.00000
    165       4.0902      0.00000
    166       4.1495      0.00000
    167       4.2171      0.00000
    168       4.3305      0.00000
    169       4.8241      0.00000
    170       5.2868      0.00000
    171       5.2957      0.00000
    172       5.6508      0.00000
    173       6.0311      0.00000
    174       6.0927      0.00000
    175       6.2624      0.00000
    176       6.3023      0.00000
    177       6.5864      0.00000
    178       6.6048      0.00000
    179       6.7463      0.00000
    180       6.8541      0.00000
    181       6.9323      0.00000
    182       7.0516      0.00000
    183       7.1399      0.00000
    184       7.2961      0.00000
    185       7.4432      0.00000
    186       7.5844      0.00000
    187       7.6263      0.00000
    188       7.8727      0.00000
    189       7.9654      0.00000
    190       7.9945      0.00000
    191       8.1634      0.00000
    192       8.1979      0.00000
    193       8.3432      0.00000
    194       8.4216      0.00000
    195       8.4650      0.00000
    196       8.5286      0.00000
    197       8.6288      0.00000
    198       8.7014      0.00000
    199       8.7920      0.00000
    200       8.9025      0.00000
    201       9.0011      0.00000
    202       9.1240      0.00000
    203       9.1620      0.00000
    204       9.2235      0.00000
    205       9.2468      0.00000
    206       9.2981      0.00000
    207       9.3227      0.00000
    208       9.5387      0.00000
    209       9.6530      0.00000
    210       9.7186      0.00000
    211       9.9639      0.00000
    212      10.0199      0.00000
    213      10.0677      0.00000
    214      10.0983      0.00000
    215      10.1439      0.00000
    216      10.1601      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0161      2.00000
      2     -21.9932      2.00000
      3     -21.9658      2.00000
      4     -21.9521      2.00000
      5     -21.8753      2.00000
      6     -21.8731      2.00000
      7     -21.8385      2.00000
      8     -21.8335      2.00000
      9     -21.8108      2.00000
     10     -21.7978      2.00000
     11     -21.7817      2.00000
     12     -21.7711      2.00000
     13     -20.0355      2.00000
     14     -20.0334      2.00000
     15     -20.0324      2.00000
     16     -20.0317      2.00000
     17     -19.7771      2.00000
     18     -19.7487      2.00000
     19     -19.6997      2.00000
     20     -19.6822      2.00000
     21     -19.6008      2.00000
     22     -19.5956      2.00000
     23     -19.5453      2.00000
     24     -19.5421      2.00000
     25     -19.5023      2.00000
     26     -19.4948      2.00000
     27     -19.4682      2.00000
     28     -19.4505      2.00000
     29     -14.4665      2.00000
     30     -14.4657      2.00000
     31     -14.4644      2.00000
     32     -14.4637      2.00000
     33      -9.8353      2.00000
     34      -9.8050      2.00000
     35      -9.7562      2.00000
     36      -9.7153      2.00000
     37      -9.6454      2.00000
     38      -9.6274      2.00000
     39      -9.5856      2.00000
     40      -9.5619      2.00000
     41      -9.3912      2.00000
     42      -9.3039      2.00000
     43      -9.2660      2.00000
     44      -9.2242      2.00000
     45      -8.7181      2.00000
     46      -8.7054      2.00000
     47      -8.5861      2.00000
     48      -8.5758      2.00000
     49      -8.4115      2.00000
     50      -8.3609      2.00000
     51      -8.3022      2.00000
     52      -8.2769      2.00000
     53      -8.2101      2.00000
     54      -8.1354      2.00000
     55      -8.1131      2.00000
     56      -7.9859      2.00000
     57      -7.5369      2.00000
     58      -7.5185      2.00000
     59      -7.4917      2.00000
     60      -7.4686      2.00000
     61      -7.3980      2.00000
     62      -7.3753      2.00000
     63      -7.3632      2.00000
     64      -7.3438      2.00000
     65      -7.0975      2.00000
     66      -7.0912      2.00000
     67      -7.0785      2.00000
     68      -7.0477      2.00000
     69      -6.7516      2.00000
     70      -6.6893      2.00000
     71      -6.6773      2.00000
     72      -6.6423      2.00000
     73      -6.5737      2.00000
     74      -6.5545      2.00000
     75      -6.4748      2.00000
     76      -6.4280      2.00000
     77      -6.3215      2.00000
     78      -6.3086      2.00000
     79      -6.2437      2.00000
     80      -6.1973      2.00000
     81      -5.9864      2.00000
     82      -5.9252      2.00000
     83      -5.8102      2.00000
     84      -5.7763      2.00000
     85      -5.6407      2.00000
     86      -5.6068      2.00000
     87      -5.5714      2.00000
     88      -5.5376      2.00000
     89      -5.5016      2.00000
     90      -5.4835      2.00000
     91      -5.4148      2.00000
     92      -5.3629      2.00000
     93      -5.2229      2.00000
     94      -5.1638      2.00000
     95      -5.1183      2.00000
     96      -5.1045      2.00000
     97      -4.8877      2.00000
     98      -4.8283      2.00000
     99      -4.7751      2.00000
    100      -4.7387      2.00000
    101      -4.6949      2.00000
    102      -4.6670      2.00000
    103      -4.6244      2.00000
    104      -4.6105      2.00000
    105      -4.5830      2.00000
    106      -4.5118      2.00000
    107      -4.4616      2.00000
    108      -4.4248      2.00000
    109      -4.2655      2.00000
    110      -4.2471      2.00000
    111      -4.2393      2.00000
    112      -4.2154      2.00000
    113      -4.1148      2.00000
    114      -4.0395      2.00000
    115      -4.0104      2.00000
    116      -3.8814      2.00000
    117      -3.3336      2.00000
    118      -3.1304      2.00000
    119      -2.9368      2.00000
    120      -2.8817      2.00000
    121      -2.8024      2.00000
    122      -2.7615      2.00000
    123      -2.6215      2.00000
    124      -2.5367      2.00000
    125      -2.4791      2.00000
    126      -2.4231      2.00000
    127      -2.3656      2.00000
    128      -2.3330      2.00000
    129      -2.2970      2.00000
    130      -2.2720      2.00000
    131      -2.2420      2.00000
    132      -2.2112      2.00000
    133      -2.1731      2.00000
    134      -2.1119      2.00000
    135      -2.0764      2.00000
    136      -2.0477      2.00000
    137      -2.0117      2.00000
    138      -1.9916      2.00000
    139      -1.9607      2.00000
    140      -1.9278      2.00000
    141      -1.8611      2.00000
    142      -1.8021      2.00000
    143      -1.7568      2.00000
    144      -1.7397      2.00000
    145      -1.4838      2.00000
    146      -1.4479      2.00000
    147      -1.3474      2.00000
    148      -1.2867      2.00000
    149      -1.2336      2.00000
    150      -1.1701      2.00000
    151      -1.1335      2.00000
    152      -1.1052      2.00000
    153      -0.9555      2.00071
    154      -0.8917      2.01101
    155      -0.8301      2.05577
    156      -0.7719      2.02710
    157       3.5955      0.00000
    158       3.6380      0.00000
    159       3.6964      0.00000
    160       3.7586      0.00000
    161       3.8250      0.00000
    162       3.8748      0.00000
    163       3.9039      0.00000
    164       3.9469      0.00000
    165       4.1282      0.00000
    166       4.2116      0.00000
    167       4.2581      0.00000
    168       4.3290      0.00000
    169       5.0684      0.00000
    170       5.4360      0.00000
    171       5.5037      0.00000
    172       5.7119      0.00000
    173       5.8479      0.00000
    174       5.9904      0.00000
    175       6.0470      0.00000
    176       6.1673      0.00000
    177       6.3467      0.00000
    178       6.3977      0.00000
    179       6.4611      0.00000
    180       6.6040      0.00000
    181       7.0566      0.00000
    182       7.1063      0.00000
    183       7.2688      0.00000
    184       7.3406      0.00000
    185       7.6645      0.00000
    186       7.7642      0.00000
    187       7.8532      0.00000
    188       7.9508      0.00000
    189       8.0356      0.00000
    190       8.0685      0.00000
    191       8.1404      0.00000
    192       8.2211      0.00000
    193       8.3416      0.00000
    194       8.3698      0.00000
    195       8.4288      0.00000
    196       8.4790      0.00000
    197       8.6131      0.00000
    198       8.6650      0.00000
    199       8.8261      0.00000
    200       8.9437      0.00000
    201       9.0516      0.00000
    202       9.1149      0.00000
    203       9.1675      0.00000
    204       9.2753      0.00000
    205       9.3026      0.00000
    206       9.4124      0.00000
    207       9.5106      0.00000
    208       9.5731      0.00000
    209       9.6613      0.00000
    210       9.7464      0.00000
    211       9.8161      0.00000
    212       9.8998      0.00000
    213       9.9872      0.00000
    214      10.0330      0.00000
    215      10.1083      0.00000
    216      10.1518      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0381      2.00000
      2     -22.0113      2.00000
      3     -21.9329      2.00000
      4     -21.9302      2.00000
      5     -21.8980      2.00000
      6     -21.8893      2.00000
      7     -21.8275      2.00000
      8     -21.8232      2.00000
      9     -21.8052      2.00000
     10     -21.7955      2.00000
     11     -21.7849      2.00000
     12     -21.7677      2.00000
     13     -20.0366      2.00000
     14     -20.0330      2.00000
     15     -20.0323      2.00000
     16     -20.0317      2.00000
     17     -19.8122      2.00000
     18     -19.7776      2.00000
     19     -19.6539      2.00000
     20     -19.6458      2.00000
     21     -19.6351      2.00000
     22     -19.6270      2.00000
     23     -19.5347      2.00000
     24     -19.5298      2.00000
     25     -19.4966      2.00000
     26     -19.4754      2.00000
     27     -19.4713      2.00000
     28     -19.4514      2.00000
     29     -14.4675      2.00000
     30     -14.4668      2.00000
     31     -14.4635      2.00000
     32     -14.4630      2.00000
     33      -9.8451      2.00000
     34      -9.7945      2.00000
     35      -9.7751      2.00000
     36      -9.7057      2.00000
     37      -9.6797      2.00000
     38      -9.6395      2.00000
     39      -9.5756      2.00000
     40      -9.5288      2.00000
     41      -9.4254      2.00000
     42      -9.2959      2.00000
     43      -9.2505      2.00000
     44      -9.2059      2.00000
     45      -8.7075      2.00000
     46      -8.6966      2.00000
     47      -8.5788      2.00000
     48      -8.5749      2.00000
     49      -8.4451      2.00000
     50      -8.4290      2.00000
     51      -8.2639      2.00000
     52      -8.2592      2.00000
     53      -8.2124      2.00000
     54      -8.1835      2.00000
     55      -8.0534      2.00000
     56      -7.9373      2.00000
     57      -7.5527      2.00000
     58      -7.5171      2.00000
     59      -7.4878      2.00000
     60      -7.4607      2.00000
     61      -7.4228      2.00000
     62      -7.3785      2.00000
     63      -7.3580      2.00000
     64      -7.3419      2.00000
     65      -7.1036      2.00000
     66      -7.1001      2.00000
     67      -7.0727      2.00000
     68      -7.0382      2.00000
     69      -6.7315      2.00000
     70      -6.6748      2.00000
     71      -6.6696      2.00000
     72      -6.6208      2.00000
     73      -6.5950      2.00000
     74      -6.5831      2.00000
     75      -6.4881      2.00000
     76      -6.4862      2.00000
     77      -6.3034      2.00000
     78      -6.2982      2.00000
     79      -6.2232      2.00000
     80      -6.2149      2.00000
     81      -6.0001      2.00000
     82      -5.9199      2.00000
     83      -5.7759      2.00000
     84      -5.7490      2.00000
     85      -5.6528      2.00000
     86      -5.5923      2.00000
     87      -5.5783      2.00000
     88      -5.5453      2.00000
     89      -5.5089      2.00000
     90      -5.4559      2.00000
     91      -5.4110      2.00000
     92      -5.3708      2.00000
     93      -5.2118      2.00000
     94      -5.1959      2.00000
     95      -5.0997      2.00000
     96      -5.0970      2.00000
     97      -4.8518      2.00000
     98      -4.8290      2.00000
     99      -4.7701      2.00000
    100      -4.7219      2.00000
    101      -4.6743      2.00000
    102      -4.6612      2.00000
    103      -4.6118      2.00000
    104      -4.5592      2.00000
    105      -4.5468      2.00000
    106      -4.5109      2.00000
    107      -4.4845      2.00000
    108      -4.4477      2.00000
    109      -4.2603      2.00000
    110      -4.2399      2.00000
    111      -4.2061      2.00000
    112      -4.2006      2.00000
    113      -4.1595      2.00000
    114      -4.0605      2.00000
    115      -4.0572      2.00000
    116      -4.0011      2.00000
    117      -3.4901      2.00000
    118      -3.2116      2.00000
    119      -3.0627      2.00000
    120      -2.9910      2.00000
    121      -2.6176      2.00000
    122      -2.6131      2.00000
    123      -2.5432      2.00000
    124      -2.5336      2.00000
    125      -2.4464      2.00000
    126      -2.4221      2.00000
    127      -2.4093      2.00000
    128      -2.3029      2.00000
    129      -2.3015      2.00000
    130      -2.2620      2.00000
    131      -2.2490      2.00000
    132      -2.1912      2.00000
    133      -2.1841      2.00000
    134      -2.1661      2.00000
    135      -2.1155      2.00000
    136      -2.1042      2.00000
    137      -2.0168      2.00000
    138      -2.0151      2.00000
    139      -1.9460      2.00000
    140      -1.9207      2.00000
    141      -1.8376      2.00000
    142      -1.8181      2.00000
    143      -1.7744      2.00000
    144      -1.7231      2.00000
    145      -1.4778      2.00000
    146      -1.4475      2.00000
    147      -1.2758      2.00000
    148      -1.2665      2.00000
    149      -1.1791      2.00000
    150      -1.1440      2.00000
    151      -1.0631      2.00000
    152      -1.0280      2.00001
    153      -1.0072      2.00004
    154      -0.8846      2.01402
    155      -0.8620      2.02777
    156      -0.8220      2.06247
    157       3.5469      0.00000
    158       3.5729      0.00000
    159       3.7181      0.00000
    160       3.7557      0.00000
    161       3.7994      0.00000
    162       3.8583      0.00000
    163       3.9227      0.00000
    164       3.9595      0.00000
    165       4.1906      0.00000
    166       4.2056      0.00000
    167       4.2892      0.00000
    168       4.3633      0.00000
    169       4.9111      0.00000
    170       5.3504      0.00000
    171       5.5838      0.00000
    172       5.7684      0.00000
    173       6.0286      0.00000
    174       6.1442      0.00000
    175       6.1575      0.00000
    176       6.3181      0.00000
    177       6.3357      0.00000
    178       6.4117      0.00000
    179       6.5738      0.00000
    180       6.7104      0.00000
    181       6.9488      0.00000
    182       6.9767      0.00000
    183       7.1232      0.00000
    184       7.1969      0.00000
    185       7.6628      0.00000
    186       7.6810      0.00000
    187       7.8119      0.00000
    188       7.9212      0.00000
    189       7.9340      0.00000
    190       8.0565      0.00000
    191       8.0915      0.00000
    192       8.1275      0.00000
    193       8.2221      0.00000
    194       8.2395      0.00000
    195       8.3935      0.00000
    196       8.5059      0.00000
    197       8.5412      0.00000
    198       8.6674      0.00000
    199       8.8135      0.00000
    200       8.8985      0.00000
    201       8.9022      0.00000
    202       9.0844      0.00000
    203       9.1802      0.00000
    204       9.2046      0.00000
    205       9.2534      0.00000
    206       9.4714      0.00000
    207       9.5536      0.00000
    208       9.6831      0.00000
    209       9.7510      0.00000
    210       9.8051      0.00000
    211       9.8844      0.00000
    212       9.9227      0.00000
    213       9.9911      0.00000
    214      10.0870      0.00000
    215      10.1265      0.00000
    216      10.2169      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0162      2.00000
      2     -21.9932      2.00000
      3     -21.9659      2.00000
      4     -21.9521      2.00000
      5     -21.8771      2.00000
      6     -21.8712      2.00000
      7     -21.8413      2.00000
      8     -21.8305      2.00000
      9     -21.8080      2.00000
     10     -21.8004      2.00000
     11     -21.7839      2.00000
     12     -21.7694      2.00000
     13     -20.0354      2.00000
     14     -20.0335      2.00000
     15     -20.0324      2.00000
     16     -20.0317      2.00000
     17     -19.7772      2.00000
     18     -19.7485      2.00000
     19     -19.6998      2.00000
     20     -19.6823      2.00000
     21     -19.6010      2.00000
     22     -19.5953      2.00000
     23     -19.5461      2.00000
     24     -19.5414      2.00000
     25     -19.5021      2.00000
     26     -19.4951      2.00000
     27     -19.4682      2.00000
     28     -19.4504      2.00000
     29     -14.4665      2.00000
     30     -14.4657      2.00000
     31     -14.4644      2.00000
     32     -14.4637      2.00000
     33      -9.8352      2.00000
     34      -9.8051      2.00000
     35      -9.7565      2.00000
     36      -9.7158      2.00000
     37      -9.6422      2.00000
     38      -9.6273      2.00000
     39      -9.5884      2.00000
     40      -9.5623      2.00000
     41      -9.3880      2.00000
     42      -9.3069      2.00000
     43      -9.2677      2.00000
     44      -9.2219      2.00000
     45      -8.7187      2.00000
     46      -8.7054      2.00000
     47      -8.5855      2.00000
     48      -8.5757      2.00000
     49      -8.4124      2.00000
     50      -8.3589      2.00000
     51      -8.3027      2.00000
     52      -8.2770      2.00000
     53      -8.2112      2.00000
     54      -8.1348      2.00000
     55      -8.1132      2.00000
     56      -7.9860      2.00000
     57      -7.5368      2.00000
     58      -7.5190      2.00000
     59      -7.4917      2.00000
     60      -7.4684      2.00000
     61      -7.3979      2.00000
     62      -7.3754      2.00000
     63      -7.3623      2.00000
     64      -7.3446      2.00000
     65      -7.0998      2.00000
     66      -7.0909      2.00000
     67      -7.0756      2.00000
     68      -7.0483      2.00000
     69      -6.7515      2.00000
     70      -6.6889      2.00000
     71      -6.6768      2.00000
     72      -6.6440      2.00000
     73      -6.5737      2.00000
     74      -6.5541      2.00000
     75      -6.4735      2.00000
     76      -6.4295      2.00000
     77      -6.3219      2.00000
     78      -6.3079      2.00000
     79      -6.2422      2.00000
     80      -6.1992      2.00000
     81      -5.9856      2.00000
     82      -5.9256      2.00000
     83      -5.8106      2.00000
     84      -5.7764      2.00000
     85      -5.6403      2.00000
     86      -5.6070      2.00000
     87      -5.5726      2.00000
     88      -5.5384      2.00000
     89      -5.5005      2.00000
     90      -5.4809      2.00000
     91      -5.4154      2.00000
     92      -5.3638      2.00000
     93      -5.2233      2.00000
     94      -5.1635      2.00000
     95      -5.1182      2.00000
     96      -5.1042      2.00000
     97      -4.8875      2.00000
     98      -4.8292      2.00000
     99      -4.7744      2.00000
    100      -4.7374      2.00000
    101      -4.6951      2.00000
    102      -4.6682      2.00000
    103      -4.6247      2.00000
    104      -4.6113      2.00000
    105      -4.5820      2.00000
    106      -4.5119      2.00000
    107      -4.4619      2.00000
    108      -4.4248      2.00000
    109      -4.2642      2.00000
    110      -4.2467      2.00000
    111      -4.2405      2.00000
    112      -4.2152      2.00000
    113      -4.1151      2.00000
    114      -4.0401      2.00000
    115      -4.0101      2.00000
    116      -3.8811      2.00000
    117      -3.3336      2.00000
    118      -3.1302      2.00000
    119      -2.9370      2.00000
    120      -2.8817      2.00000
    121      -2.8026      2.00000
    122      -2.7616      2.00000
    123      -2.6222      2.00000
    124      -2.5350      2.00000
    125      -2.4791      2.00000
    126      -2.4225      2.00000
    127      -2.3668      2.00000
    128      -2.3336      2.00000
    129      -2.2962      2.00000
    130      -2.2707      2.00000
    131      -2.2423      2.00000
    132      -2.2114      2.00000
    133      -2.1742      2.00000
    134      -2.1119      2.00000
    135      -2.0770      2.00000
    136      -2.0473      2.00000
    137      -2.0125      2.00000
    138      -1.9908      2.00000
    139      -1.9600      2.00000
    140      -1.9276      2.00000
    141      -1.8617      2.00000
    142      -1.8019      2.00000
    143      -1.7548      2.00000
    144      -1.7422      2.00000
    145      -1.4826      2.00000
    146      -1.4479      2.00000
    147      -1.3486      2.00000
    148      -1.2876      2.00000
    149      -1.2330      2.00000
    150      -1.1666      2.00000
    151      -1.1356      2.00000
    152      -1.1056      2.00000
    153      -0.9555      2.00071
    154      -0.8913      2.01114
    155      -0.8304      2.05548
    156      -0.7720      2.02736
    157       3.5950      0.00000
    158       3.6377      0.00000
    159       3.6981      0.00000
    160       3.7595      0.00000
    161       3.8247      0.00000
    162       3.8727      0.00000
    163       3.9038      0.00000
    164       3.9471      0.00000
    165       4.1282      0.00000
    166       4.2109      0.00000
    167       4.2623      0.00000
    168       4.3262      0.00000
    169       5.0681      0.00000
    170       5.4363      0.00000
    171       5.5041      0.00000
    172       5.7121      0.00000
    173       5.8471      0.00000
    174       5.9914      0.00000
    175       6.0470      0.00000
    176       6.1663      0.00000
    177       6.3451      0.00000
    178       6.3979      0.00000
    179       6.4621      0.00000
    180       6.6047      0.00000
    181       7.0566      0.00000
    182       7.1069      0.00000
    183       7.2685      0.00000
    184       7.3405      0.00000
    185       7.6650      0.00000
    186       7.7630      0.00000
    187       7.8522      0.00000
    188       7.9519      0.00000
    189       8.0364      0.00000
    190       8.0685      0.00000
    191       8.1402      0.00000
    192       8.2214      0.00000
    193       8.3416      0.00000
    194       8.3696      0.00000
    195       8.4288      0.00000
    196       8.4792      0.00000
    197       8.6121      0.00000
    198       8.6645      0.00000
    199       8.8265      0.00000
    200       8.9434      0.00000
    201       9.0530      0.00000
    202       9.1141      0.00000
    203       9.1675      0.00000
    204       9.2748      0.00000
    205       9.3039      0.00000
    206       9.4120      0.00000
    207       9.5101      0.00000
    208       9.5725      0.00000
    209       9.6627      0.00000
    210       9.7478      0.00000
    211       9.8153      0.00000
    212       9.8994      0.00000
    213       9.9883      0.00000
    214      10.0333      0.00000
    215      10.1074      0.00000
    216      10.1516      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0165      2.00000
      2     -21.9934      2.00000
      3     -21.9649      2.00000
      4     -21.9520      2.00000
      5     -21.8758      2.00000
      6     -21.8731      2.00000
      7     -21.8396      2.00000
      8     -21.8324      2.00000
      9     -21.8105      2.00000
     10     -21.7977      2.00000
     11     -21.7827      2.00000
     12     -21.7704      2.00000
     13     -20.0355      2.00000
     14     -20.0334      2.00000
     15     -20.0324      2.00000
     16     -20.0317      2.00000
     17     -19.7776      2.00000
     18     -19.7491      2.00000
     19     -19.6982      2.00000
     20     -19.6819      2.00000
     21     -19.6011      2.00000
     22     -19.5958      2.00000
     23     -19.5462      2.00000
     24     -19.5426      2.00000
     25     -19.5057      2.00000
     26     -19.4914      2.00000
     27     -19.4639      2.00000
     28     -19.4540      2.00000
     29     -14.4665      2.00000
     30     -14.4657      2.00000
     31     -14.4644      2.00000
     32     -14.4637      2.00000
     33      -9.8350      2.00000
     34      -9.8054      2.00000
     35      -9.7561      2.00000
     36      -9.7154      2.00000
     37      -9.6443      2.00000
     38      -9.6269      2.00000
     39      -9.5889      2.00000
     40      -9.5612      2.00000
     41      -9.3882      2.00000
     42      -9.3032      2.00000
     43      -9.2717      2.00000
     44      -9.2215      2.00000
     45      -8.7170      2.00000
     46      -8.7071      2.00000
     47      -8.5841      2.00000
     48      -8.5778      2.00000
     49      -8.4107      2.00000
     50      -8.3593      2.00000
     51      -8.3027      2.00000
     52      -8.2771      2.00000
     53      -8.2108      2.00000
     54      -8.1338      2.00000
     55      -8.1135      2.00000
     56      -7.9866      2.00000
     57      -7.5383      2.00000
     58      -7.5187      2.00000
     59      -7.4919      2.00000
     60      -7.4682      2.00000
     61      -7.3988      2.00000
     62      -7.3745      2.00000
     63      -7.3626      2.00000
     64      -7.3438      2.00000
     65      -7.0986      2.00000
     66      -7.0912      2.00000
     67      -7.0758      2.00000
     68      -7.0491      2.00000
     69      -6.7523      2.00000
     70      -6.6876      2.00000
     71      -6.6766      2.00000
     72      -6.6453      2.00000
     73      -6.5741      2.00000
     74      -6.5544      2.00000
     75      -6.4740      2.00000
     76      -6.4289      2.00000
     77      -6.3213      2.00000
     78      -6.3036      2.00000
     79      -6.2435      2.00000
     80      -6.2013      2.00000
     81      -5.9873      2.00000
     82      -5.9243      2.00000
     83      -5.8087      2.00000
     84      -5.7779      2.00000
     85      -5.6397      2.00000
     86      -5.6067      2.00000
     87      -5.5729      2.00000
     88      -5.5388      2.00000
     89      -5.5005      2.00000
     90      -5.4817      2.00000
     91      -5.4152      2.00000
     92      -5.3634      2.00000
     93      -5.2233      2.00000
     94      -5.1632      2.00000
     95      -5.1191      2.00000
     96      -5.1041      2.00000
     97      -4.8868      2.00000
     98      -4.8299      2.00000
     99      -4.7746      2.00000
    100      -4.7358      2.00000
    101      -4.6967      2.00000
    102      -4.6681      2.00000
    103      -4.6234      2.00000
    104      -4.6117      2.00000
    105      -4.5815      2.00000
    106      -4.5132      2.00000
    107      -4.4613      2.00000
    108      -4.4246      2.00000
    109      -4.2649      2.00000
    110      -4.2472      2.00000
    111      -4.2396      2.00000
    112      -4.2162      2.00000
    113      -4.1137      2.00000
    114      -4.0400      2.00000
    115      -4.0108      2.00000
    116      -3.8807      2.00000
    117      -3.3345      2.00000
    118      -3.1297      2.00000
    119      -2.9346      2.00000
    120      -2.8800      2.00000
    121      -2.8038      2.00000
    122      -2.7633      2.00000
    123      -2.6215      2.00000
    124      -2.5362      2.00000
    125      -2.4777      2.00000
    126      -2.4234      2.00000
    127      -2.3659      2.00000
    128      -2.3333      2.00000
    129      -2.2957      2.00000
    130      -2.2736      2.00000
    131      -2.2431      2.00000
    132      -2.2100      2.00000
    133      -2.1753      2.00000
    134      -2.1111      2.00000
    135      -2.0773      2.00000
    136      -2.0513      2.00000
    137      -2.0115      2.00000
    138      -1.9908      2.00000
    139      -1.9604      2.00000
    140      -1.9286      2.00000
    141      -1.8624      2.00000
    142      -1.8004      2.00000
    143      -1.7553      2.00000
    144      -1.7385      2.00000
    145      -1.4830      2.00000
    146      -1.4486      2.00000
    147      -1.3472      2.00000
    148      -1.2884      2.00000
    149      -1.2319      2.00000
    150      -1.1679      2.00000
    151      -1.1340      2.00000
    152      -1.1054      2.00000
    153      -0.9556      2.00071
    154      -0.8899      2.01170
    155      -0.8303      2.05559
    156      -0.7743      2.03463
    157       3.5917      0.00000
    158       3.6400      0.00000
    159       3.7016      0.00000
    160       3.7575      0.00000
    161       3.8228      0.00000
    162       3.8756      0.00000
    163       3.9048      0.00000
    164       3.9449      0.00000
    165       4.1254      0.00000
    166       4.2137      0.00000
    167       4.2616      0.00000
    168       4.3265      0.00000
    169       5.0685      0.00000
    170       5.4353      0.00000
    171       5.5040      0.00000
    172       5.7119      0.00000
    173       5.8480      0.00000
    174       5.9915      0.00000
    175       6.0476      0.00000
    176       6.1668      0.00000
    177       6.3455      0.00000
    178       6.3965      0.00000
    179       6.4624      0.00000
    180       6.6040      0.00000
    181       7.0566      0.00000
    182       7.1078      0.00000
    183       7.2684      0.00000
    184       7.3399      0.00000
    185       7.6655      0.00000
    186       7.7626      0.00000
    187       7.8524      0.00000
    188       7.9516      0.00000
    189       8.0370      0.00000
    190       8.0697      0.00000
    191       8.1406      0.00000
    192       8.2205      0.00000
    193       8.3409      0.00000
    194       8.3694      0.00000
    195       8.4282      0.00000
    196       8.4783      0.00000
    197       8.6131      0.00000
    198       8.6646      0.00000
    199       8.8273      0.00000
    200       8.9435      0.00000
    201       9.0516      0.00000
    202       9.1143      0.00000
    203       9.1678      0.00000
    204       9.2756      0.00000
    205       9.3040      0.00000
    206       9.4135      0.00000
    207       9.5105      0.00000
    208       9.5711      0.00000
    209       9.6616      0.00000
    210       9.7461      0.00000
    211       9.8141      0.00000
    212       9.9001      0.00000
    213       9.9867      0.00000
    214      10.0336      0.00000
    215      10.1080      0.00000
    216      10.1511      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.961 -15.834   0.100   0.036   0.030  -0.125  -0.045  -0.037
-15.834  19.370  -0.127  -0.046  -0.038   0.160   0.058   0.047
  0.100  -0.127  -9.503  -0.016  -0.069  11.614   0.021   0.093
  0.036  -0.046  -0.016  -9.401  -0.029   0.021  11.478   0.039
  0.030  -0.038  -0.069  -0.029  -9.397   0.093   0.039  11.472
 -0.125   0.160  11.614   0.021   0.093 -14.083  -0.028  -0.124
 -0.045   0.058   0.021  11.478   0.039  -0.028 -13.901  -0.053
 -0.037   0.047   0.093   0.039  11.472  -0.124  -0.053 -13.892
 total augmentation occupancy for first ion, spin component:           1
  2.753   0.464  -0.413  -0.135  -0.156  -0.182  -0.060  -0.067
  0.464   0.153  -0.363  -0.125  -0.120  -0.095  -0.032  -0.034
 -0.413  -0.363   2.452   0.161   0.179   0.431   0.058   0.119
 -0.135  -0.125   0.161   2.019  -0.018   0.057   0.214   0.027
 -0.156  -0.120   0.179  -0.018   2.192   0.119   0.027   0.251
 -0.182  -0.095   0.431   0.057   0.119   0.093   0.017   0.033
 -0.060  -0.032   0.058   0.214   0.027   0.017   0.031   0.006
 -0.067  -0.034   0.119   0.027   0.251   0.033   0.006   0.043


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.571   3.554   0.000   5.125
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.557   0.000   5.127
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.132
 18        1.570   3.562   0.000   5.132
 19        1.570   3.562   0.000   5.131
 20        1.570   3.561   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.704   0.000   2.578
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.632   0.045   0.000   0.677
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.663
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.946 131.257  39.663 249.866

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.56: real time    7.56
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.40197 -2966.40163 -3819.02460    -1.71521    -0.08872    -0.46575
  Hartree  3196.30928  3660.90841  3274.88366    -0.29279     0.04958     0.10391
  E(xc)   -1437.38592 -1434.98838 -1436.86333    -0.00157    -0.00043    -0.00030
  Local   -3195.15388 -4498.96747 -3309.25862     1.62040    -0.00900     0.16196
  n-local  -948.37181  -979.34958  -965.23374     0.02382     0.01881     0.01222
  augment   313.68982   319.29627   317.85531     0.01347    -0.00179     0.00449
  Kinetic  5261.03830  5254.27954  5293.23803     0.20880    -0.01044     0.12489
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.91757    -0.02910     0.79046    -0.14307    -0.04199    -0.05858
  in kB       1.92385    -0.06102     1.65734    -0.29997    -0.08803    -0.12282
  external pressure =        1.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.101E+03 -.898E+02 -.114E+03   -.897E+02 0.129E+03 0.128E+03   -.115E+02 -.395E+02 -.143E+02   0.116E-03 0.147E-02 -.136E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.727E-03 0.112E-03 0.219E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.107E-02 -.623E-03 -.160E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.114E-02 0.591E-03 0.161E-02
   0.840E+02 -.994E+02 -.105E+03   -.123E+03 0.922E+02 0.117E+03   0.394E+02 0.714E+01 -.118E+02   0.177E-02 -.282E-03 -.170E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.820E-03 0.109E-02 0.172E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.911E+02 0.117E+03   0.392E+02 -.747E+01 -.117E+02   0.315E-03 -.155E-02 -.268E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.948E-03 0.932E-03 0.207E-02
   -.758E+02 -.888E+02 0.126E+03   0.112E+03 0.768E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.193E-03 0.161E-02 -.296E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.489E-03 -.112E-02 0.852E-03
   -.758E+02 0.890E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.118E-03 0.141E-02 -.655E-04
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.229E-03 -.109E-02 -.111E-03
   -.641E+02 -.751E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.421E-03 0.216E-02 -.241E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.158E-02 -.222E-03 0.166E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.145E-02 0.327E-03 -.271E-03
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.175E-02 -.750E-03 0.566E-03
   -.819E+02 -.160E+03 -.482E+01   0.912E+02 0.183E+03 -.287E+02   -.930E+01 -.228E+02 0.335E+02   0.493E-03 0.468E-04 -.255E-02
   0.820E+02 0.160E+03 -.485E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.410E-03 -.922E-03 0.259E-02
   -.819E+02 0.160E+03 -.485E+01   0.912E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.211E-03 0.825E-03 -.216E-02
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.361E-03 -.191E-03 0.226E-02
   0.996E+01 -.161E+03 0.415E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.338E+02   0.745E-04 0.356E-03 -.574E-03
   -.992E+01 0.161E+03 0.410E+01   0.198E+02 -.185E+03 0.298E+02   -.983E+01 0.244E+02 -.339E+02   0.254E-04 -.145E-02 0.147E-02
   0.996E+01 0.161E+03 0.413E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.339E+02   0.254E-03 0.518E-03 -.110E-02
   -.993E+01 -.161E+03 0.416E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   0.207E-03 0.126E-03 0.125E-02
   -.610E+02 0.799E+02 0.401E+02   0.656E+02 -.844E+02 -.440E+02   -.448E+01 0.503E+01 0.398E+01   -.130E-02 -.412E-02 -.694E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.734E-03 0.206E-03 0.139E-02
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.128E-02 -.706E-03 -.128E-02
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.910E-03 0.800E-03 0.926E-03
   0.425E+02 0.389E+02 -.921E+02   -.455E+02 -.423E+02 0.985E+02   0.301E+01 0.343E+01 -.637E+01   -.796E-03 0.194E-02 -.409E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.636E+01   0.721E-03 -.564E-03 0.666E-03
   0.425E+02 -.387E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.301E+01 -.343E+01 -.637E+01   0.736E-03 0.921E-03 -.345E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.920E-03 -.692E-03 0.394E-03
   -.271E+02 0.110E+03 -.466E+01   0.273E+02 -.118E+03 0.451E+01   -.290E+00 0.777E+01 0.152E+00   0.446E-03 -.719E-04 -.126E-02
   0.271E+02 -.110E+03 -.470E+01   -.274E+02 0.118E+03 0.455E+01   0.289E+00 -.777E+01 0.151E+00   -.703E-04 -.346E-03 0.128E-02
   -.271E+02 -.110E+03 -.469E+01   0.273E+02 0.118E+03 0.455E+01   -.289E+00 -.777E+01 0.150E+00   0.103E-03 0.450E-03 -.145E-02
   0.271E+02 0.110E+03 -.467E+01   -.274E+02 -.118E+03 0.452E+01   0.290E+00 0.777E+01 0.153E+00   0.174E-03 0.200E-03 0.178E-02
   -.329E+02 0.360E+02 0.227E+02   0.362E+02 -.399E+02 -.257E+02   -.322E+01 0.374E+01 0.298E+01   -.291E-03 -.446E-03 0.283E-04
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.178E-03 0.161E-03 0.280E-03
   -.327E+02 -.361E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.286E-03 -.199E-03 -.171E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.208E-03 0.165E-03 0.950E-04
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.233E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.232E-03 0.513E-03 -.264E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.232E-03 -.172E-03 0.373E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.348E-03 0.283E-03 -.389E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.230E-03 -.150E-03 0.307E-03
   -.709E+01 0.548E+02 -.739E+00   0.740E+01 -.604E+02 0.641E+00   -.311E+00 0.569E+01 0.952E-01   0.175E-03 -.177E-03 -.366E-03
   0.709E+01 -.548E+02 -.749E+00   -.741E+01 0.604E+02 0.651E+00   0.312E+00 -.569E+01 0.946E-01   -.889E-06 0.577E-04 0.300E-03
   -.709E+01 -.548E+02 -.750E+00   0.740E+01 0.604E+02 0.655E+00   -.312E+00 -.569E+01 0.939E-01   0.572E-04 0.452E-04 -.465E-03
   0.709E+01 0.548E+02 -.743E+00   -.740E+01 -.605E+02 0.644E+00   0.312E+00 0.569E+01 0.949E-01   0.193E-04 0.131E-03 0.402E-03
   -.117E+02 -.278E+02 0.234E+02   0.123E+02 0.337E+02 -.260E+02   -.510E+00 -.593E+01 0.257E+01   -.276E-03 0.254E-03 -.236E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.116E-03 -.246E-03 0.423E-03
   -.117E+02 0.278E+02 0.234E+02   0.123E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.737E-04 0.509E-03 -.473E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.900E-04 -.222E-03 0.517E-03
   0.358E+01 0.243E+02 0.305E+02   -.285E+01 -.290E+02 -.353E+02   -.729E+00 0.464E+01 0.479E+01   -.323E-03 -.480E-03 -.413E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.108E-03 0.407E-05 0.417E-03
   0.359E+01 -.243E+02 0.305E+02   -.287E+01 0.290E+02 -.352E+02   -.728E+00 -.464E+01 0.479E+01   -.281E-04 -.949E-04 -.606E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.225E-04 0.195E-03 0.506E-03
   -.389E+02 0.800E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.461E-03 -.321E-04 -.240E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.169E-03 -.793E-04 0.264E-03
   -.389E+02 -.800E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.205E-03 0.549E-04 -.350E-03
   0.389E+02 0.805E+00 -.191E+02   -.436E+02 -.180E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.127E-03 0.194E-03 0.442E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.281E-03 0.152E-03 -.229E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.427E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.195E-03 -.380E-03 0.185E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.284E-03 0.399E-03 -.270E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.311E-04 -.188E-03 0.336E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.168E-03 -.117E-03 -.277E-03
   -.157E+02 -.323E+02 -.306E+02   0.152E+02 0.375E+02 0.352E+02   0.434E+00 -.528E+01 -.467E+01   -.181E-03 0.850E-04 0.741E-04
   0.157E+02 -.323E+02 -.306E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.210E-03 -.215E-03 -.272E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.838E-04 0.300E-03 0.178E-03
   -.511E+02 0.365E+00 0.464E+02   0.561E+02 0.102E+00 -.493E+02   -.495E+01 -.477E+00 0.293E+01   -.117E-02 0.222E-04 -.141E-02
   0.511E+02 -.348E+00 0.463E+02   -.560E+02 -.111E+00 -.493E+02   0.495E+01 0.465E+00 0.294E+01   0.386E-03 -.565E-03 0.174E-02
   -.511E+02 -.337E+00 0.463E+02   0.561E+02 -.126E+00 -.493E+02   -.495E+01 0.468E+00 0.294E+01   -.100E-03 0.802E-03 -.228E-02
   0.511E+02 0.352E+00 0.464E+02   -.560E+02 0.108E+00 -.493E+02   0.495E+01 -.465E+00 0.294E+01   -.197E-03 0.197E-03 0.234E-02
   0.140E+03 0.201E+02 0.406E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.109E-02 -.223E-03 -.160E-02
   -.140E+03 -.201E+02 0.400E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.704E-03 -.494E-03 0.110E-02
   0.140E+03 -.201E+02 0.400E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.149E-02 0.467E-03 -.234E-02
   -.140E+03 0.201E+02 0.405E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.473E-03 0.249E-03 0.166E-02
   -.308E+02 0.557E+01 -.112E+01   0.301E+02 -.574E+01 0.104E+01   0.722E+00 0.176E+00 0.806E-01   -.198E-02 -.298E-02 -.293E-02
   0.310E+02 -.555E+01 -.111E+01   -.304E+02 0.570E+01 0.983E+00   -.643E+00 -.146E+00 0.118E+00   -.653E-03 -.585E-03 0.412E-02
   -.308E+02 -.542E+01 -.105E+01   0.301E+02 0.552E+01 0.926E+00   0.668E+00 -.115E+00 0.120E+00   -.198E-02 -.118E-02 -.235E-02
   0.310E+02 0.555E+01 -.111E+01   -.304E+02 -.570E+01 0.994E+00   -.642E+00 0.145E+00 0.115E+00   0.164E-02 0.430E-03 0.170E-02
 -----------------------------------------------------------------------------------------------
   -.602E+00 -.186E+00 -.871E+02   -.394E-12 -.345E-12 0.822E-13   0.603E+00 0.189E+00 0.869E+02   -.526E-03 -.216E-02 0.289E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.100387     -0.304548     -0.082010
      5.85174      4.41008      7.77832         0.008637     -0.000297      0.003164
      7.23227      0.58482      2.05292        -0.005493     -0.002238      0.002607
      1.49040      7.06570      7.77832         0.007837      0.000978      0.002419
      1.17849      1.78907      2.03720        -0.038926     -0.070392     -0.000528
      7.54419      5.86146      7.76259         0.002304     -0.006076      0.002899
      5.53982      2.03619      2.03720         0.004356     -0.009822      0.001669
      3.18285      5.61433      7.76259         0.001715      0.006603      0.002048
      3.88750      5.58035      0.47905        -0.004925      0.007035     -0.002528
      4.83517      2.07017      6.20445         0.001752     -0.001775     -0.000498
      8.24884      5.89543      0.47905        -0.000040     -0.000507     -0.001433
      0.47384      1.75509      6.20445         0.000984      0.000673     -0.002183
      2.19921      7.04183      0.44383        -0.000121      0.005721     -0.002900
      6.52346      0.60869      6.16923        -0.002436     -0.000116     -0.000839
      6.56055      4.43396      0.44383         0.004274      0.000939     -0.000514
      2.16213      3.21657      6.16923        -0.003893     -0.000939     -0.001096
      4.95944      4.93485      3.06032         0.003929     -0.001721     -0.003206
      3.76324      2.71567      8.78572        -0.002879      0.004187     -0.006834
      0.59810      6.54093      3.06032         0.002459      0.005456     -0.007434
      8.12457      1.10959      8.78572        -0.001546     -0.005089     -0.003045
      4.40000      4.87738      5.22096        -0.000902     -0.005037      0.003815
      4.32268      2.77314     10.94636         0.000145      0.004405      0.000053
      0.03866      6.59841      5.22096         0.000599      0.007560      0.000357
      8.68401      1.05212     10.94636         0.002036     -0.004785      0.005471
      2.37244      2.11656      1.73943         0.093130      0.485328      0.124008
      6.35023      5.52646      7.46483        -0.014538      0.015128     -0.013240
      6.73378      1.70120      1.73943         0.009870      0.017204     -0.012220
      1.98889      5.94933      7.46483        -0.013417     -0.015694     -0.013386
      2.81168      6.04831      0.95156         0.000355     -0.014868      0.015966
      5.91099      1.60222      6.67695         0.004107      0.007520      0.011992
      7.17302      5.42748      0.95156        -0.007291      0.006600      0.013993
      1.54966      2.22304      6.67695         0.006133     -0.006068      0.012485
      4.70718      4.30298      4.13649        -0.000763      0.013037      0.002278
      4.01549      3.34754      9.86189         0.001231     -0.015896      0.005757
      0.34584      7.17281      4.13649        -0.001623     -0.016450      0.007865
      8.37683      0.47772      9.86189        -0.000072      0.014055      0.001167
      2.98832      1.39735      1.17067         0.063793     -0.103745     -0.052784
      5.73435      6.25318      6.89606         0.000990     -0.002163      0.001024
      7.34966      2.42791      1.17067        -0.001153     -0.001496      0.000732
      1.37301      5.22261      6.89606         0.001019      0.002022      0.001001
      2.37727      5.57205      1.85315         0.000786     -0.000323     -0.001042
      6.34540      2.07847      7.57855        -0.000278     -0.001064     -0.000520
      6.73861      5.90374      1.85315         0.000159     -0.001295     -0.000458
      1.98406      1.74679      7.57855        -0.000261      0.001093     -0.000537
      4.76269      3.19589      4.11436        -0.000402      0.001631     -0.001588
      3.95998      4.45464      9.83976         0.000491     -0.001032     -0.001207
      0.40136      0.62937      4.11436        -0.000577     -0.000920     -0.000112
      8.32132      7.02115      9.83976         0.000186      0.001046     -0.001186
      0.71609      4.85159      3.46300         0.000093      0.001106      0.000485
      8.00658      2.79893      9.18840         0.000621     -0.002211      0.001253
      5.07743      6.62420      3.46300        -0.000840     -0.004081      0.001269
      3.64524      1.02633      9.18840         0.000838      0.003103      0.001004
      0.74117      3.15247      3.13074         0.001306      0.017575      0.012245
      7.98150      4.49805      8.85614         0.002584     -0.007143      0.007333
      5.10251      0.67279      3.13074        -0.002514     -0.007115      0.008408
      3.62016      6.97773      8.85614         0.002449      0.006758      0.007188
      1.38574      3.72703      4.60455        -0.001535      0.002135     -0.007341
      7.33694      3.92350     10.32994         0.002668     -0.002729     -0.007133
      5.74708      0.09823      4.60455        -0.002742     -0.002495     -0.006459
      2.97560      7.55229     10.32994         0.002920      0.001982     -0.007806
      7.95018      4.68042      4.99747         0.003210     -0.003875     -0.001680
      0.77249      2.97011     10.72287        -0.003218      0.004792     -0.001939
      3.58884      6.79537      4.99747         0.003592      0.003200     -0.001723
      5.13383      0.85515     10.72287        -0.003140     -0.003253     -0.002070
      8.13240      3.03149      5.17369        -0.000664      0.006663     -0.003473
      0.59027      4.61903     10.89909         0.001341     -0.006947     -0.003702
      3.77106      0.79377      5.17369        -0.000530     -0.006225     -0.003817
      4.95161      6.85675     10.89909         0.000594      0.005991     -0.003851
      0.63090      3.88174      3.88237         0.008525     -0.010349     -0.005264
      8.09177      3.76879      9.60776        -0.009112      0.004946     -0.001315
      4.99224      7.59405      3.88237         0.009197      0.005799     -0.001585
      3.73043      0.05648      9.60776        -0.008850     -0.005200     -0.000926
      8.04581      3.79255      4.47702        -0.010759     -0.003914      0.003654
      0.67686      3.85797     10.20242         0.009765      0.003919      0.003963
      3.68447      0.03271      4.47702        -0.010734      0.004646      0.002808
      5.03820      7.61781     10.20242         0.010055     -0.003948      0.003497
      4.72373      3.82033      1.26521        -0.016846     -0.005572      0.005679
      3.99894      3.83020      6.99060        -0.000370     -0.000431     -0.002464
      0.36239      0.00493      1.26521        -0.008452     -0.011517     -0.004081
      8.36028      7.64559      6.99060        -0.000811      0.000523     -0.001600
 -----------------------------------------------------------------------------------
    total drift:                               -0.000105      0.000929     -0.158026


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62015294 eV

  energy  without entropy=     -482.63710666  energy(sigma->0) =     -482.62580418

 d Force = 0.3388686E-03[-0.728E-02, 0.796E-02]  d Energy = 0.2763900E-03 0.625E-04
 d Force = 0.1291313E+01[ 0.127E+01, 0.132E+01]  d Ewald  = 0.1291135E+01 0.178E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  26/ 66
  Displacement:        2/  2
  Total:              52/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.01: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.92: real time    0.92
     LOOP+:  cpu time   46.29: real time   54.56


----------------------------------------- Iteration   54(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.77: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.87: real time    4.88

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.7236866E-03  (-0.2438780E-01)
 number of electron     312.0020648 magnetization 
 augmentation part       51.5879136 magnetization 

 Broyden mixing:
  rms(total) = 0.14161E-01    rms(broyden)= 0.14129E-01
  rms(prec ) = 0.15983E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.77531425
  -Hartree energ DENC   =    -10132.68624588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33929941
  PAW double counting   =     28138.22947062   -28899.37042008
  entropy T*S    EENTRO =         0.01736890
  eigenvalues    EBANDS =     -2544.76423359
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62087639 eV

  energy without entropy =     -482.63824529  energy(sigma->0) =     -482.62666602


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.58: real time    5.58
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.66: real time    5.67

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) :-0.9439845E-04  (-0.3293937E-03)
 number of electron     312.0020648 magnetization 
 augmentation part       51.5884451 magnetization 

 Broyden mixing:
  rms(total) = 0.86352E-02    rms(broyden)= 0.86322E-02
  rms(prec ) = 0.96208E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7117
  1.7117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.77531425
  -Hartree energ DENC   =    -10132.73279334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34415718
  PAW double counting   =     28140.40657625   -28901.53630066
  entropy T*S    EENTRO =         0.01739060
  eigenvalues    EBANDS =     -2544.73388504
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62097078 eV

  energy without entropy =     -482.63836138  energy(sigma->0) =     -482.62676765


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.93: real time    5.94
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.01: real time    6.03

 eigenvalue-minimisations  :  5016
 total energy-change (2. order) : 0.5205099E-04  (-0.3428633E-04)
 number of electron     312.0020649 magnetization 
 augmentation part       51.5877556 magnetization 

 Broyden mixing:
  rms(total) = 0.32181E-02    rms(broyden)= 0.32162E-02
  rms(prec ) = 0.37318E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4804
  0.7984  2.1624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.77531425
  -Hartree energ DENC   =    -10132.77427781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34802010
  PAW double counting   =     28142.89519934   -28904.03420947
  entropy T*S    EENTRO =         0.01737143
  eigenvalues    EBANDS =     -2544.68690655
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62091873 eV

  energy without entropy =     -482.63829016  energy(sigma->0) =     -482.62670921


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(   4)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    6.13: real time    6.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.21: real time    6.22

 eigenvalue-minimisations  :  5328
 total energy-change (2. order) : 0.6766837E-05  (-0.5069472E-05)
 number of electron     312.0020648 magnetization 
 augmentation part       51.5878778 magnetization 

 Broyden mixing:
  rms(total) = 0.13341E-02    rms(broyden)= 0.13337E-02
  rms(prec ) = 0.15917E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4505
  2.3230  1.1228  0.9056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.77531425
  -Hartree energ DENC   =    -10132.73158288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34593659
  PAW double counting   =     28143.84517527   -28904.98614196
  entropy T*S    EENTRO =         0.01739715
  eigenvalues    EBANDS =     -2544.72558035
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62091197 eV

  energy without entropy =     -482.63830912  energy(sigma->0) =     -482.62671102


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.64: real time    5.64
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.72: real time    5.73

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.7549193E-06  (-0.1896179E-05)
 number of electron     312.0020648 magnetization 
 augmentation part       51.5880181 magnetization 

 Broyden mixing:
  rms(total) = 0.53536E-03    rms(broyden)= 0.53449E-03
  rms(prec ) = 0.66876E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3569
  2.4175  0.9928  1.0086  1.0086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.77531425
  -Hartree energ DENC   =    -10132.70293298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34451269
  PAW double counting   =     28144.27689429   -28905.41643770
  entropy T*S    EENTRO =         0.01741555
  eigenvalues    EBANDS =     -2544.75424728
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62091121 eV

  energy without entropy =     -482.63832676  energy(sigma->0) =     -482.62671639


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.92: real time    5.93
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.96: real time    5.98

 eigenvalue-minimisations  :  4944
 total energy-change (2. order) :-0.1016042E-06  (-0.3359006E-06)
 number of electron     312.0020648 magnetization 
 augmentation part       51.5880181 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.77531425
  -Hartree energ DENC   =    -10132.70447606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34469694
  PAW double counting   =     28144.39858733   -28905.53852831
  entropy T*S    EENTRO =         0.01741171
  eigenvalues    EBANDS =     -2544.75248715
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62091131 eV

  energy without entropy =     -482.63832303  energy(sigma->0) =     -482.62671522


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8658
   2-  1s   -505.8703
   3-  1s   -505.8690
   4-  1s   -505.8706
   5-  1s   -506.0242
   6-  1s   -506.0283
   7-  1s   -506.0262
   8-  1s   -506.0281
   9-  1s   -506.0311
  10-  1s   -506.0336
  11-  1s   -506.0306
  12-  1s   -506.0338
  13-  1s   -506.1453
  14-  1s   -506.1484
  15-  1s   -506.1456
  16-  1s   -506.1487
  17-  1s   -505.9745
  18-  1s   -505.9735
  19-  1s   -505.9748
  20-  1s   -505.9744
  21-  1s   -505.9171
  22-  1s   -505.9153
  23-  1s   -505.9173
  24-  1s   -505.9165
  25-  1s   -267.2516
  26-  1s   -267.2582
  27-  1s   -267.2569
  28-  1s   -267.2583
  29-  1s   -267.3727
  30-  1s   -267.3752
  31-  1s   -267.3733
  32-  1s   -267.3755
  33-  1s   -267.2758
  34-  1s   -267.2743
  35-  1s   -267.2758
  36-  1s   -267.2753
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3160
  70-  1s   -378.3139
  71-  1s   -378.3148
  72-  1s   -378.3134
  73-  1s   -376.6150
  74-  1s   -376.6127
  75-  1s   -376.6153
  76-  1s   -376.6125
  77-  1s  -9518.5432  2s  -1151.9871  2p   -997.6374  3s   -123.5718  3p    -77.7692
     
  78-  1s  -9518.5452  2s  -1151.9892  2p   -997.6394  3s   -123.5733  3p    -77.7707
     
  79-  1s  -9518.5437  2s  -1151.9876  2p   -997.6379  3s   -123.5722  3p    -77.7695
     
  80-  1s  -9518.5459  2s  -1151.9899  2p   -997.6402  3s   -123.5739  3p    -77.7713
     

 E-fermi :  -0.6852     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0705      2.00000
      2     -22.0267      2.00000
      3     -21.9426      2.00000
      4     -21.9399      2.00000
      5     -21.8737      2.00000
      6     -21.8689      2.00000
      7     -21.8353      2.00000
      8     -21.8233      2.00000
      9     -21.8103      2.00000
     10     -21.7958      2.00000
     11     -21.7871      2.00000
     12     -21.7685      2.00000
     13     -20.0419      2.00000
     14     -20.0344      2.00000
     15     -20.0324      2.00000
     16     -20.0305      2.00000
     17     -19.8467      2.00000
     18     -19.7961      2.00000
     19     -19.6593      2.00000
     20     -19.6546      2.00000
     21     -19.6035      2.00000
     22     -19.5850      2.00000
     23     -19.5564      2.00000
     24     -19.5427      2.00000
     25     -19.5199      2.00000
     26     -19.4782      2.00000
     27     -19.4683      2.00000
     28     -19.4669      2.00000
     29     -14.4700      2.00000
     30     -14.4678      2.00000
     31     -14.4623      2.00000
     32     -14.4603      2.00000
     33      -9.9371      2.00000
     34      -9.8828      2.00000
     35      -9.8626      2.00000
     36      -9.8052      2.00000
     37      -9.7387      2.00000
     38      -9.6697      2.00000
     39      -9.5953      2.00000
     40      -9.5890      2.00000
     41      -9.2674      2.00000
     42      -9.1491      2.00000
     43      -9.1290      2.00000
     44      -9.0368      2.00000
     45      -8.5993      2.00000
     46      -8.5967      2.00000
     47      -8.5919      2.00000
     48      -8.5708      2.00000
     49      -8.5229      2.00000
     50      -8.5188      2.00000
     51      -8.2620      2.00000
     52      -8.2448      2.00000
     53      -8.2321      2.00000
     54      -8.2244      2.00000
     55      -7.8158      2.00000
     56      -7.6458      2.00000
     57      -7.6287      2.00000
     58      -7.6099      2.00000
     59      -7.5386      2.00000
     60      -7.4440      2.00000
     61      -7.4303      2.00000
     62      -7.4208      2.00000
     63      -7.3525      2.00000
     64      -7.3366      2.00000
     65      -7.1524      2.00000
     66      -7.1365      2.00000
     67      -7.1290      2.00000
     68      -7.0482      2.00000
     69      -6.8064      2.00000
     70      -6.7711      2.00000
     71      -6.7401      2.00000
     72      -6.7293      2.00000
     73      -6.6531      2.00000
     74      -6.5495      2.00000
     75      -6.4871      2.00000
     76      -6.3982      2.00000
     77      -6.2668      2.00000
     78      -6.2090      2.00000
     79      -6.1118      2.00000
     80      -6.0847      2.00000
     81      -6.0549      2.00000
     82      -5.9087      2.00000
     83      -5.7583      2.00000
     84      -5.7164      2.00000
     85      -5.6819      2.00000
     86      -5.5983      2.00000
     87      -5.5760      2.00000
     88      -5.5557      2.00000
     89      -5.4969      2.00000
     90      -5.4502      2.00000
     91      -5.4197      2.00000
     92      -5.4046      2.00000
     93      -5.3027      2.00000
     94      -5.2341      2.00000
     95      -5.1435      2.00000
     96      -5.0662      2.00000
     97      -4.9875      2.00000
     98      -4.9602      2.00000
     99      -4.8254      2.00000
    100      -4.7706      2.00000
    101      -4.7556      2.00000
    102      -4.6341      2.00000
    103      -4.5861      2.00000
    104      -4.5704      2.00000
    105      -4.5191      2.00000
    106      -4.4831      2.00000
    107      -4.4406      2.00000
    108      -4.4203      2.00000
    109      -4.2615      2.00000
    110      -4.2440      2.00000
    111      -4.2043      2.00000
    112      -4.1360      2.00000
    113      -4.0999      2.00000
    114      -3.8965      2.00000
    115      -3.7728      2.00000
    116      -3.7676      2.00000
    117      -3.7469      2.00000
    118      -3.3504      2.00000
    119      -2.9819      2.00000
    120      -2.8442      2.00000
    121      -2.8106      2.00000
    122      -2.7226      2.00000
    123      -2.6724      2.00000
    124      -2.6623      2.00000
    125      -2.5914      2.00000
    126      -2.5059      2.00000
    127      -2.4770      2.00000
    128      -2.4442      2.00000
    129      -2.3615      2.00000
    130      -2.3133      2.00000
    131      -2.2927      2.00000
    132      -2.2901      2.00000
    133      -2.2037      2.00000
    134      -2.1690      2.00000
    135      -2.1090      2.00000
    136      -2.0878      2.00000
    137      -2.0756      2.00000
    138      -2.0562      2.00000
    139      -1.8710      2.00000
    140      -1.8644      2.00000
    141      -1.8263      2.00000
    142      -1.6523      2.00000
    143      -1.6400      2.00000
    144      -1.6300      2.00000
    145      -1.3515      2.00000
    146      -1.3064      2.00000
    147      -1.3047      2.00000
    148      -1.2427      2.00000
    149      -1.2412      2.00000
    150      -1.2140      2.00000
    151      -1.1649      2.00000
    152      -1.0569      2.00000
    153      -1.0264      2.00002
    154      -0.8165      2.06882
    155      -0.7489      1.87126
    156      -0.6989      1.22874
    157       3.5930      0.00000
    158       3.6323      0.00000
    159       3.6932      0.00000
    160       3.7648      0.00000
    161       3.7876      0.00000
    162       3.8899      0.00000
    163       4.0258      0.00000
    164       4.0747      0.00000
    165       4.1136      0.00000
    166       4.1288      0.00000
    167       4.2142      0.00000
    168       4.3932      0.00000
    169       4.6190      0.00000
    170       5.1038      0.00000
    171       5.7005      0.00000
    172       5.8607      0.00000
    173       6.0739      0.00000
    174       6.1385      0.00000
    175       6.3194      0.00000
    176       6.3978      0.00000
    177       6.5788      0.00000
    178       6.5964      0.00000
    179       6.7140      0.00000
    180       6.7665      0.00000
    181       6.8675      0.00000
    182       7.1114      0.00000
    183       7.1314      0.00000
    184       7.4107      0.00000
    185       7.4693      0.00000
    186       7.6093      0.00000
    187       7.7309      0.00000
    188       7.7433      0.00000
    189       7.8664      0.00000
    190       7.9214      0.00000
    191       8.0118      0.00000
    192       8.2310      0.00000
    193       8.2316      0.00000
    194       8.2647      0.00000
    195       8.3175      0.00000
    196       8.4365      0.00000
    197       8.5582      0.00000
    198       8.7078      0.00000
    199       8.7367      0.00000
    200       8.7642      0.00000
    201       8.9235      0.00000
    202       9.0864      0.00000
    203       9.2598      0.00000
    204       9.2764      0.00000
    205       9.2801      0.00000
    206       9.3792      0.00000
    207       9.4432      0.00000
    208       9.5959      0.00000
    209       9.7437      0.00000
    210       9.7465      0.00000
    211       9.7592      0.00000
    212       9.9040      0.00000
    213       9.9973      0.00000
    214      10.1721      0.00000
    215      10.1801      0.00000
    216      10.1918      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0442      2.00000
      2     -22.0054      2.00000
      3     -21.9836      2.00000
      4     -21.9609      2.00000
      5     -21.8611      2.00000
      6     -21.8553      2.00000
      7     -21.8370      2.00000
      8     -21.8311      2.00000
      9     -21.8093      2.00000
     10     -21.8023      2.00000
     11     -21.7847      2.00000
     12     -21.7730      2.00000
     13     -20.0392      2.00000
     14     -20.0345      2.00000
     15     -20.0333      2.00000
     16     -20.0316      2.00000
     17     -19.8047      2.00000
     18     -19.7612      2.00000
     19     -19.7137      2.00000
     20     -19.6915      2.00000
     21     -19.5822      2.00000
     22     -19.5642      2.00000
     23     -19.5511      2.00000
     24     -19.5423      2.00000
     25     -19.5182      2.00000
     26     -19.4948      2.00000
     27     -19.4777      2.00000
     28     -19.4725      2.00000
     29     -14.4680      2.00000
     30     -14.4657      2.00000
     31     -14.4641      2.00000
     32     -14.4620      2.00000
     33      -9.9210      2.00000
     34      -9.8911      2.00000
     35      -9.8376      2.00000
     36      -9.8094      2.00000
     37      -9.7163      2.00000
     38      -9.6555      2.00000
     39      -9.6400      2.00000
     40      -9.6158      2.00000
     41      -9.2365      2.00000
     42      -9.1779      2.00000
     43      -9.0560      2.00000
     44      -9.0221      2.00000
     45      -8.6123      2.00000
     46      -8.6032      2.00000
     47      -8.5882      2.00000
     48      -8.5779      2.00000
     49      -8.4765      2.00000
     50      -8.4181      2.00000
     51      -8.3005      2.00000
     52      -8.2587      2.00000
     53      -8.2429      2.00000
     54      -8.1906      2.00000
     55      -8.1116      2.00000
     56      -7.9654      2.00000
     57      -7.5921      2.00000
     58      -7.5281      2.00000
     59      -7.4518      2.00000
     60      -7.4200      2.00000
     61      -7.4186      2.00000
     62      -7.3917      2.00000
     63      -7.3877      2.00000
     64      -7.3551      2.00000
     65      -7.1425      2.00000
     66      -7.1293      2.00000
     67      -7.0795      2.00000
     68      -7.0566      2.00000
     69      -6.7842      2.00000
     70      -6.7312      2.00000
     71      -6.6843      2.00000
     72      -6.6369      2.00000
     73      -6.5890      2.00000
     74      -6.5634      2.00000
     75      -6.4234      2.00000
     76      -6.3962      2.00000
     77      -6.3081      2.00000
     78      -6.2481      2.00000
     79      -6.2142      2.00000
     80      -6.1399      2.00000
     81      -5.9840      2.00000
     82      -5.8499      2.00000
     83      -5.8435      2.00000
     84      -5.7277      2.00000
     85      -5.6906      2.00000
     86      -5.6159      2.00000
     87      -5.5828      2.00000
     88      -5.5574      2.00000
     89      -5.5099      2.00000
     90      -5.4934      2.00000
     91      -5.4310      2.00000
     92      -5.4187      2.00000
     93      -5.1954      2.00000
     94      -5.1621      2.00000
     95      -5.1488      2.00000
     96      -5.0751      2.00000
     97      -4.8654      2.00000
     98      -4.8126      2.00000
     99      -4.7867      2.00000
    100      -4.6910      2.00000
    101      -4.6803      2.00000
    102      -4.6275      2.00000
    103      -4.6251      2.00000
    104      -4.5692      2.00000
    105      -4.5665      2.00000
    106      -4.5130      2.00000
    107      -4.4958      2.00000
    108      -4.4386      2.00000
    109      -4.2514      2.00000
    110      -4.2298      2.00000
    111      -4.1602      2.00000
    112      -4.1442      2.00000
    113      -4.1041      2.00000
    114      -4.0452      2.00000
    115      -4.0245      2.00000
    116      -3.9789      2.00000
    117      -3.6308      2.00000
    118      -3.2891      2.00000
    119      -3.2719      2.00000
    120      -3.1072      2.00000
    121      -2.6452      2.00000
    122      -2.6418      2.00000
    123      -2.5922      2.00000
    124      -2.5400      2.00000
    125      -2.4783      2.00000
    126      -2.4322      2.00000
    127      -2.3993      2.00000
    128      -2.3965      2.00000
    129      -2.3102      2.00000
    130      -2.2711      2.00000
    131      -2.2421      2.00000
    132      -2.2009      2.00000
    133      -2.1927      2.00000
    134      -2.1644      2.00000
    135      -2.1457      2.00000
    136      -2.1196      2.00000
    137      -2.0772      2.00000
    138      -2.0139      2.00000
    139      -1.9760      2.00000
    140      -1.8595      2.00000
    141      -1.8548      2.00000
    142      -1.7258      2.00000
    143      -1.6651      2.00000
    144      -1.6581      2.00000
    145      -1.3643      2.00000
    146      -1.2940      2.00000
    147      -1.2848      2.00000
    148      -1.2713      2.00000
    149      -1.1875      2.00000
    150      -1.1803      2.00000
    151      -1.0916      2.00000
    152      -1.0413      2.00001
    153      -0.9919      2.00013
    154      -0.9065      2.00757
    155      -0.8509      2.04095
    156      -0.8226      2.06540
    157       3.6040      0.00000
    158       3.6753      0.00000
    159       3.7491      0.00000
    160       3.8174      0.00000
    161       3.8509      0.00000
    162       3.8728      0.00000
    163       3.9530      0.00000
    164       3.9876      0.00000
    165       4.0938      0.00000
    166       4.1546      0.00000
    167       4.2212      0.00000
    168       4.3351      0.00000
    169       4.8229      0.00000
    170       5.2864      0.00000
    171       5.2944      0.00000
    172       5.6492      0.00000
    173       6.0298      0.00000
    174       6.0908      0.00000
    175       6.2618      0.00000
    176       6.3014      0.00000
    177       6.5855      0.00000
    178       6.6041      0.00000
    179       6.7454      0.00000
    180       6.8533      0.00000
    181       6.9322      0.00000
    182       7.0510      0.00000
    183       7.1391      0.00000
    184       7.2961      0.00000
    185       7.4428      0.00000
    186       7.5847      0.00000
    187       7.6258      0.00000
    188       7.8721      0.00000
    189       7.9647      0.00000
    190       7.9940      0.00000
    191       8.1629      0.00000
    192       8.1973      0.00000
    193       8.3444      0.00000
    194       8.4219      0.00000
    195       8.4657      0.00000
    196       8.5281      0.00000
    197       8.6281      0.00000
    198       8.7007      0.00000
    199       8.7917      0.00000
    200       8.9021      0.00000
    201       9.0008      0.00000
    202       9.1243      0.00000
    203       9.1616      0.00000
    204       9.2236      0.00000
    205       9.2465      0.00000
    206       9.2973      0.00000
    207       9.3232      0.00000
    208       9.5390      0.00000
    209       9.6532      0.00000
    210       9.7177      0.00000
    211       9.9634      0.00000
    212      10.0198      0.00000
    213      10.0668      0.00000
    214      10.0994      0.00000
    215      10.1429      0.00000
    216      10.1589      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0396      2.00000
      2     -22.0120      2.00000
      3     -21.9336      2.00000
      4     -21.9308      2.00000
      5     -21.9053      2.00000
      6     -21.8958      2.00000
      7     -21.8304      2.00000
      8     -21.8245      2.00000
      9     -21.8086      2.00000
     10     -21.8038      2.00000
     11     -21.7924      2.00000
     12     -21.7752      2.00000
     13     -20.0368      2.00000
     14     -20.0333      2.00000
     15     -20.0322      2.00000
     16     -20.0310      2.00000
     17     -19.8138      2.00000
     18     -19.7785      2.00000
     19     -19.6582      2.00000
     20     -19.6472      2.00000
     21     -19.6398      2.00000
     22     -19.6352      2.00000
     23     -19.5351      2.00000
     24     -19.5311      2.00000
     25     -19.5029      2.00000
     26     -19.4858      2.00000
     27     -19.4762      2.00000
     28     -19.4721      2.00000
     29     -14.4679      2.00000
     30     -14.4658      2.00000
     31     -14.4639      2.00000
     32     -14.4620      2.00000
     33      -9.8451      2.00000
     34      -9.7947      2.00000
     35      -9.7729      2.00000
     36      -9.7057      2.00000
     37      -9.6711      2.00000
     38      -9.6366      2.00000
     39      -9.5732      2.00000
     40      -9.5240      2.00000
     41      -9.4187      2.00000
     42      -9.2914      2.00000
     43      -9.2413      2.00000
     44      -9.2004      2.00000
     45      -8.7078      2.00000
     46      -8.6970      2.00000
     47      -8.5780      2.00000
     48      -8.5745      2.00000
     49      -8.4434      2.00000
     50      -8.4297      2.00000
     51      -8.2647      2.00000
     52      -8.2585      2.00000
     53      -8.2118      2.00000
     54      -8.1835      2.00000
     55      -8.0539      2.00000
     56      -7.9387      2.00000
     57      -7.5546      2.00000
     58      -7.5190      2.00000
     59      -7.4898      2.00000
     60      -7.4631      2.00000
     61      -7.4230      2.00000
     62      -7.3795      2.00000
     63      -7.3594      2.00000
     64      -7.3430      2.00000
     65      -7.1017      2.00000
     66      -7.0992      2.00000
     67      -7.0721      2.00000
     68      -7.0373      2.00000
     69      -6.7316      2.00000
     70      -6.6761      2.00000
     71      -6.6709      2.00000
     72      -6.6224      2.00000
     73      -6.5954      2.00000
     74      -6.5841      2.00000
     75      -6.4898      2.00000
     76      -6.4882      2.00000
     77      -6.3070      2.00000
     78      -6.3013      2.00000
     79      -6.2267      2.00000
     80      -6.2196      2.00000
     81      -6.0028      2.00000
     82      -5.9211      2.00000
     83      -5.7800      2.00000
     84      -5.7517      2.00000
     85      -5.6541      2.00000
     86      -5.5939      2.00000
     87      -5.5800      2.00000
     88      -5.5476      2.00000
     89      -5.5128      2.00000
     90      -5.4613      2.00000
     91      -5.4144      2.00000
     92      -5.3749      2.00000
     93      -5.2129      2.00000
     94      -5.1969      2.00000
     95      -5.1001      2.00000
     96      -5.0976      2.00000
     97      -4.8527      2.00000
     98      -4.8311      2.00000
     99      -4.7720      2.00000
    100      -4.7244      2.00000
    101      -4.6774      2.00000
    102      -4.6638      2.00000
    103      -4.6136      2.00000
    104      -4.5627      2.00000
    105      -4.5488      2.00000
    106      -4.5135      2.00000
    107      -4.4861      2.00000
    108      -4.4501      2.00000
    109      -4.2626      2.00000
    110      -4.2415      2.00000
    111      -4.2069      2.00000
    112      -4.2034      2.00000
    113      -4.1604      2.00000
    114      -4.0613      2.00000
    115      -4.0586      2.00000
    116      -4.0028      2.00000
    117      -3.4911      2.00000
    118      -3.2132      2.00000
    119      -3.0641      2.00000
    120      -2.9919      2.00000
    121      -2.6193      2.00000
    122      -2.6134      2.00000
    123      -2.5440      2.00000
    124      -2.5341      2.00000
    125      -2.4472      2.00000
    126      -2.4233      2.00000
    127      -2.4095      2.00000
    128      -2.3028      2.00000
    129      -2.3025      2.00000
    130      -2.2639      2.00000
    131      -2.2507      2.00000
    132      -2.1937      2.00000
    133      -2.1837      2.00000
    134      -2.1648      2.00000
    135      -2.1170      2.00000
    136      -2.1050      2.00000
    137      -2.0180      2.00000
    138      -2.0166      2.00000
    139      -1.9451      2.00000
    140      -1.9211      2.00000
    141      -1.8356      2.00000
    142      -1.8171      2.00000
    143      -1.7740      2.00000
    144      -1.7210      2.00000
    145      -1.4768      2.00000
    146      -1.4474      2.00000
    147      -1.2738      2.00000
    148      -1.2678      2.00000
    149      -1.1775      2.00000
    150      -1.1453      2.00000
    151      -1.0655      2.00000
    152      -1.0293      2.00001
    153      -1.0070      2.00005
    154      -0.8857      2.01574
    155      -0.8649      2.02912
    156      -0.8236      2.06473
    157       3.5484      0.00000
    158       3.5734      0.00000
    159       3.7228      0.00000
    160       3.7644      0.00000
    161       3.8069      0.00000
    162       3.8609      0.00000
    163       3.9238      0.00000
    164       3.9597      0.00000
    165       4.1967      0.00000
    166       4.2103      0.00000
    167       4.2951      0.00000
    168       4.3685      0.00000
    169       4.9100      0.00000
    170       5.3487      0.00000
    171       5.5823      0.00000
    172       5.7674      0.00000
    173       6.0281      0.00000
    174       6.1440      0.00000
    175       6.1574      0.00000
    176       6.3172      0.00000
    177       6.3355      0.00000
    178       6.4097      0.00000
    179       6.5724      0.00000
    180       6.7101      0.00000
    181       6.9482      0.00000
    182       6.9753      0.00000
    183       7.1223      0.00000
    184       7.1959      0.00000
    185       7.6630      0.00000
    186       7.6812      0.00000
    187       7.8106      0.00000
    188       7.9205      0.00000
    189       7.9336      0.00000
    190       8.0567      0.00000
    191       8.0915      0.00000
    192       8.1268      0.00000
    193       8.2220      0.00000
    194       8.2400      0.00000
    195       8.3937      0.00000
    196       8.5058      0.00000
    197       8.5405      0.00000
    198       8.6671      0.00000
    199       8.8130      0.00000
    200       8.8984      0.00000
    201       8.9014      0.00000
    202       9.0834      0.00000
    203       9.1816      0.00000
    204       9.2038      0.00000
    205       9.2531      0.00000
    206       9.4713      0.00000
    207       9.5542      0.00000
    208       9.6838      0.00000
    209       9.7504      0.00000
    210       9.8046      0.00000
    211       9.8836      0.00000
    212       9.9212      0.00000
    213       9.9909      0.00000
    214      10.0888      0.00000
    215      10.1245      0.00000
    216      10.2158      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0175      2.00000
      2     -21.9939      2.00000
      3     -21.9669      2.00000
      4     -21.9529      2.00000
      5     -21.8830      2.00000
      6     -21.8782      2.00000
      7     -21.8431      2.00000
      8     -21.8383      2.00000
      9     -21.8135      2.00000
     10     -21.8050      2.00000
     11     -21.7882      2.00000
     12     -21.7766      2.00000
     13     -20.0357      2.00000
     14     -20.0336      2.00000
     15     -20.0320      2.00000
     16     -20.0313      2.00000
     17     -19.7787      2.00000
     18     -19.7495      2.00000
     19     -19.7014      2.00000
     20     -19.6835      2.00000
     21     -19.6078      2.00000
     22     -19.6030      2.00000
     23     -19.5483      2.00000
     24     -19.5470      2.00000
     25     -19.5098      2.00000
     26     -19.5055      2.00000
     27     -19.4737      2.00000
     28     -19.4643      2.00000
     29     -14.4668      2.00000
     30     -14.4650      2.00000
     31     -14.4645      2.00000
     32     -14.4628      2.00000
     33      -9.8354      2.00000
     34      -9.8057      2.00000
     35      -9.7554      2.00000
     36      -9.7141      2.00000
     37      -9.6365      2.00000
     38      -9.6240      2.00000
     39      -9.5853      2.00000
     40      -9.5554      2.00000
     41      -9.3805      2.00000
     42      -9.2969      2.00000
     43      -9.2643      2.00000
     44      -9.2165      2.00000
     45      -8.7179      2.00000
     46      -8.7071      2.00000
     47      -8.5845      2.00000
     48      -8.5758      2.00000
     49      -8.4113      2.00000
     50      -8.3603      2.00000
     51      -8.3030      2.00000
     52      -8.2770      2.00000
     53      -8.2107      2.00000
     54      -8.1352      2.00000
     55      -8.1129      2.00000
     56      -7.9872      2.00000
     57      -7.5387      2.00000
     58      -7.5199      2.00000
     59      -7.4938      2.00000
     60      -7.4704      2.00000
     61      -7.3995      2.00000
     62      -7.3761      2.00000
     63      -7.3636      2.00000
     64      -7.3454      2.00000
     65      -7.0979      2.00000
     66      -7.0899      2.00000
     67      -7.0755      2.00000
     68      -7.0467      2.00000
     69      -6.7527      2.00000
     70      -6.6885      2.00000
     71      -6.6778      2.00000
     72      -6.6452      2.00000
     73      -6.5746      2.00000
     74      -6.5547      2.00000
     75      -6.4787      2.00000
     76      -6.4300      2.00000
     77      -6.3272      2.00000
     78      -6.3095      2.00000
     79      -6.2459      2.00000
     80      -6.2023      2.00000
     81      -5.9890      2.00000
     82      -5.9275      2.00000
     83      -5.8123      2.00000
     84      -5.7791      2.00000
     85      -5.6424      2.00000
     86      -5.6089      2.00000
     87      -5.5749      2.00000
     88      -5.5403      2.00000
     89      -5.5039      2.00000
     90      -5.4868      2.00000
     91      -5.4195      2.00000
     92      -5.3675      2.00000
     93      -5.2241      2.00000
     94      -5.1646      2.00000
     95      -5.1193      2.00000
     96      -5.1047      2.00000
     97      -4.8888      2.00000
     98      -4.8310      2.00000
     99      -4.7770      2.00000
    100      -4.7391      2.00000
    101      -4.6980      2.00000
    102      -4.6702      2.00000
    103      -4.6260      2.00000
    104      -4.6137      2.00000
    105      -4.5851      2.00000
    106      -4.5148      2.00000
    107      -4.4639      2.00000
    108      -4.4270      2.00000
    109      -4.2670      2.00000
    110      -4.2490      2.00000
    111      -4.2415      2.00000
    112      -4.2174      2.00000
    113      -4.1157      2.00000
    114      -4.0410      2.00000
    115      -4.0118      2.00000
    116      -3.8826      2.00000
    117      -3.3346      2.00000
    118      -3.1314      2.00000
    119      -2.9358      2.00000
    120      -2.8814      2.00000
    121      -2.8044      2.00000
    122      -2.7641      2.00000
    123      -2.6222      2.00000
    124      -2.5363      2.00000
    125      -2.4783      2.00000
    126      -2.4239      2.00000
    127      -2.3662      2.00000
    128      -2.3357      2.00000
    129      -2.2971      2.00000
    130      -2.2731      2.00000
    131      -2.2438      2.00000
    132      -2.2129      2.00000
    133      -2.1758      2.00000
    134      -2.1129      2.00000
    135      -2.0772      2.00000
    136      -2.0490      2.00000
    137      -2.0139      2.00000
    138      -1.9913      2.00000
    139      -1.9604      2.00000
    140      -1.9274      2.00000
    141      -1.8594      2.00000
    142      -1.7999      2.00000
    143      -1.7556      2.00000
    144      -1.7385      2.00000
    145      -1.4828      2.00000
    146      -1.4484      2.00000
    147      -1.3475      2.00000
    148      -1.2888      2.00000
    149      -1.2335      2.00000
    150      -1.1695      2.00000
    151      -1.1334      2.00000
    152      -1.1058      2.00000
    153      -0.9564      2.00085
    154      -0.8924      2.01260
    155      -0.8305      2.05936
    156      -0.7750      2.02194
    157       3.5968      0.00000
    158       3.6415      0.00000
    159       3.7013      0.00000
    160       3.7653      0.00000
    161       3.8299      0.00000
    162       3.8766      0.00000
    163       3.9056      0.00000
    164       3.9493      0.00000
    165       4.1312      0.00000
    166       4.2186      0.00000
    167       4.2664      0.00000
    168       4.3319      0.00000
    169       5.0676      0.00000
    170       5.4343      0.00000
    171       5.5029      0.00000
    172       5.7110      0.00000
    173       5.8468      0.00000
    174       5.9909      0.00000
    175       6.0462      0.00000
    176       6.1654      0.00000
    177       6.3459      0.00000
    178       6.3961      0.00000
    179       6.4607      0.00000
    180       6.6037      0.00000
    181       7.0564      0.00000
    182       7.1051      0.00000
    183       7.2684      0.00000
    184       7.3390      0.00000
    185       7.6645      0.00000
    186       7.7627      0.00000
    187       7.8528      0.00000
    188       7.9508      0.00000
    189       8.0365      0.00000
    190       8.0683      0.00000
    191       8.1403      0.00000
    192       8.2203      0.00000
    193       8.3405      0.00000
    194       8.3691      0.00000
    195       8.4288      0.00000
    196       8.4791      0.00000
    197       8.6131      0.00000
    198       8.6652      0.00000
    199       8.8265      0.00000
    200       8.9428      0.00000
    201       9.0517      0.00000
    202       9.1140      0.00000
    203       9.1671      0.00000
    204       9.2754      0.00000
    205       9.3040      0.00000
    206       9.4115      0.00000
    207       9.5104      0.00000
    208       9.5714      0.00000
    209       9.6622      0.00000
    210       9.7463      0.00000
    211       9.8135      0.00000
    212       9.8978      0.00000
    213       9.9861      0.00000
    214      10.0323      0.00000
    215      10.1087      0.00000
    216      10.1509      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0442      2.00000
      2     -22.0055      2.00000
      3     -21.9837      2.00000
      4     -21.9609      2.00000
      5     -21.8605      2.00000
      6     -21.8560      2.00000
      7     -21.8374      2.00000
      8     -21.8304      2.00000
      9     -21.8092      2.00000
     10     -21.8029      2.00000
     11     -21.7844      2.00000
     12     -21.7730      2.00000
     13     -20.0390      2.00000
     14     -20.0346      2.00000
     15     -20.0334      2.00000
     16     -20.0314      2.00000
     17     -19.8048      2.00000
     18     -19.7611      2.00000
     19     -19.7137      2.00000
     20     -19.6916      2.00000
     21     -19.5821      2.00000
     22     -19.5642      2.00000
     23     -19.5511      2.00000
     24     -19.5425      2.00000
     25     -19.5182      2.00000
     26     -19.4946      2.00000
     27     -19.4778      2.00000
     28     -19.4725      2.00000
     29     -14.4680      2.00000
     30     -14.4657      2.00000
     31     -14.4641      2.00000
     32     -14.4620      2.00000
     33      -9.9210      2.00000
     34      -9.8911      2.00000
     35      -9.8376      2.00000
     36      -9.8095      2.00000
     37      -9.7162      2.00000
     38      -9.6556      2.00000
     39      -9.6393      2.00000
     40      -9.6164      2.00000
     41      -9.2363      2.00000
     42      -9.1783      2.00000
     43      -9.0555      2.00000
     44      -9.0223      2.00000
     45      -8.6127      2.00000
     46      -8.6029      2.00000
     47      -8.5879      2.00000
     48      -8.5782      2.00000
     49      -8.4771      2.00000
     50      -8.4170      2.00000
     51      -8.3000      2.00000
     52      -8.2594      2.00000
     53      -8.2440      2.00000
     54      -8.1900      2.00000
     55      -8.1117      2.00000
     56      -7.9652      2.00000
     57      -7.5922      2.00000
     58      -7.5276      2.00000
     59      -7.4522      2.00000
     60      -7.4197      2.00000
     61      -7.4185      2.00000
     62      -7.3918      2.00000
     63      -7.3879      2.00000
     64      -7.3554      2.00000
     65      -7.1424      2.00000
     66      -7.1293      2.00000
     67      -7.0793      2.00000
     68      -7.0568      2.00000
     69      -6.7840      2.00000
     70      -6.7308      2.00000
     71      -6.6850      2.00000
     72      -6.6360      2.00000
     73      -6.5895      2.00000
     74      -6.5634      2.00000
     75      -6.4232      2.00000
     76      -6.3975      2.00000
     77      -6.3069      2.00000
     78      -6.2481      2.00000
     79      -6.2140      2.00000
     80      -6.1403      2.00000
     81      -5.9843      2.00000
     82      -5.8495      2.00000
     83      -5.8432      2.00000
     84      -5.7280      2.00000
     85      -5.6906      2.00000
     86      -5.6159      2.00000
     87      -5.5828      2.00000
     88      -5.5574      2.00000
     89      -5.5102      2.00000
     90      -5.4927      2.00000
     91      -5.4310      2.00000
     92      -5.4193      2.00000
     93      -5.1958      2.00000
     94      -5.1615      2.00000
     95      -5.1488      2.00000
     96      -5.0752      2.00000
     97      -4.8664      2.00000
     98      -4.8114      2.00000
     99      -4.7866      2.00000
    100      -4.6909      2.00000
    101      -4.6805      2.00000
    102      -4.6273      2.00000
    103      -4.6253      2.00000
    104      -4.5697      2.00000
    105      -4.5663      2.00000
    106      -4.5127      2.00000
    107      -4.4958      2.00000
    108      -4.4387      2.00000
    109      -4.2518      2.00000
    110      -4.2293      2.00000
    111      -4.1600      2.00000
    112      -4.1443      2.00000
    113      -4.1042      2.00000
    114      -4.0457      2.00000
    115      -4.0242      2.00000
    116      -3.9788      2.00000
    117      -3.6306      2.00000
    118      -3.2891      2.00000
    119      -3.2719      2.00000
    120      -3.1073      2.00000
    121      -2.6450      2.00000
    122      -2.6422      2.00000
    123      -2.5931      2.00000
    124      -2.5392      2.00000
    125      -2.4779      2.00000
    126      -2.4314      2.00000
    127      -2.4003      2.00000
    128      -2.3961      2.00000
    129      -2.3100      2.00000
    130      -2.2709      2.00000
    131      -2.2421      2.00000
    132      -2.2008      2.00000
    133      -2.1942      2.00000
    134      -2.1635      2.00000
    135      -2.1448      2.00000
    136      -2.1206      2.00000
    137      -2.0775      2.00000
    138      -2.0146      2.00000
    139      -1.9757      2.00000
    140      -1.8603      2.00000
    141      -1.8539      2.00000
    142      -1.7241      2.00000
    143      -1.6658      2.00000
    144      -1.6588      2.00000
    145      -1.3640      2.00000
    146      -1.2939      2.00000
    147      -1.2860      2.00000
    148      -1.2699      2.00000
    149      -1.1885      2.00000
    150      -1.1799      2.00000
    151      -1.0917      2.00000
    152      -1.0404      2.00001
    153      -0.9923      2.00013
    154      -0.9071      2.00741
    155      -0.8507      2.04113
    156      -0.8225      2.06548
    157       3.6041      0.00000
    158       3.6753      0.00000
    159       3.7487      0.00000
    160       3.8164      0.00000
    161       3.8527      0.00000
    162       3.8727      0.00000
    163       3.9526      0.00000
    164       3.9881      0.00000
    165       4.0923      0.00000
    166       4.1547      0.00000
    167       4.2219      0.00000
    168       4.3350      0.00000
    169       4.8232      0.00000
    170       5.2864      0.00000
    171       5.2943      0.00000
    172       5.6491      0.00000
    173       6.0297      0.00000
    174       6.0914      0.00000
    175       6.2619      0.00000
    176       6.3010      0.00000
    177       6.5863      0.00000
    178       6.6036      0.00000
    179       6.7446      0.00000
    180       6.8539      0.00000
    181       6.9319      0.00000
    182       7.0506      0.00000
    183       7.1391      0.00000
    184       7.2960      0.00000
    185       7.4431      0.00000
    186       7.5845      0.00000
    187       7.6252      0.00000
    188       7.8739      0.00000
    189       7.9646      0.00000
    190       7.9940      0.00000
    191       8.1632      0.00000
    192       8.1976      0.00000
    193       8.3428      0.00000
    194       8.4218      0.00000
    195       8.4643      0.00000
    196       8.5291      0.00000
    197       8.6285      0.00000
    198       8.7011      0.00000
    199       8.7909      0.00000
    200       8.9021      0.00000
    201       9.0017      0.00000
    202       9.1243      0.00000
    203       9.1618      0.00000
    204       9.2232      0.00000
    205       9.2470      0.00000
    206       9.2982      0.00000
    207       9.3231      0.00000
    208       9.5385      0.00000
    209       9.6530      0.00000
    210       9.7169      0.00000
    211       9.9636      0.00000
    212      10.0210      0.00000
    213      10.0667      0.00000
    214      10.0995      0.00000
    215      10.1422      0.00000
    216      10.1585      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0178      2.00000
      2     -21.9941      2.00000
      3     -21.9663      2.00000
      4     -21.9525      2.00000
      5     -21.8840      2.00000
      6     -21.8770      2.00000
      7     -21.8467      2.00000
      8     -21.8362      2.00000
      9     -21.8136      2.00000
     10     -21.8038      2.00000
     11     -21.7878      2.00000
     12     -21.7774      2.00000
     13     -20.0356      2.00000
     14     -20.0339      2.00000
     15     -20.0319      2.00000
     16     -20.0312      2.00000
     17     -19.7791      2.00000
     18     -19.7498      2.00000
     19     -19.7002      2.00000
     20     -19.6828      2.00000
     21     -19.6091      2.00000
     22     -19.6026      2.00000
     23     -19.5508      2.00000
     24     -19.5456      2.00000
     25     -19.5123      2.00000
     26     -19.5018      2.00000
     27     -19.4706      2.00000
     28     -19.4676      2.00000
     29     -14.4668      2.00000
     30     -14.4648      2.00000
     31     -14.4647      2.00000
     32     -14.4627      2.00000
     33      -9.8354      2.00000
     34      -9.8054      2.00000
     35      -9.7552      2.00000
     36      -9.7152      2.00000
     37      -9.6347      2.00000
     38      -9.6245      2.00000
     39      -9.5847      2.00000
     40      -9.5567      2.00000
     41      -9.3808      2.00000
     42      -9.2946      2.00000
     43      -9.2660      2.00000
     44      -9.2170      2.00000
     45      -8.7189      2.00000
     46      -8.7063      2.00000
     47      -8.5840      2.00000
     48      -8.5761      2.00000
     49      -8.4111      2.00000
     50      -8.3594      2.00000
     51      -8.3027      2.00000
     52      -8.2773      2.00000
     53      -8.2108      2.00000
     54      -8.1348      2.00000
     55      -8.1134      2.00000
     56      -7.9873      2.00000
     57      -7.5402      2.00000
     58      -7.5199      2.00000
     59      -7.4931      2.00000
     60      -7.4705      2.00000
     61      -7.3989      2.00000
     62      -7.3763      2.00000
     63      -7.3640      2.00000
     64      -7.3454      2.00000
     65      -7.0976      2.00000
     66      -7.0903      2.00000
     67      -7.0746      2.00000
     68      -7.0470      2.00000
     69      -6.7527      2.00000
     70      -6.6886      2.00000
     71      -6.6784      2.00000
     72      -6.6462      2.00000
     73      -6.5746      2.00000
     74      -6.5547      2.00000
     75      -6.4774      2.00000
     76      -6.4306      2.00000
     77      -6.3233      2.00000
     78      -6.3092      2.00000
     79      -6.2467      2.00000
     80      -6.2050      2.00000
     81      -5.9895      2.00000
     82      -5.9268      2.00000
     83      -5.8121      2.00000
     84      -5.7790      2.00000
     85      -5.6415      2.00000
     86      -5.6092      2.00000
     87      -5.5755      2.00000
     88      -5.5409      2.00000
     89      -5.5046      2.00000
     90      -5.4854      2.00000
     91      -5.4188      2.00000
     92      -5.3683      2.00000
     93      -5.2245      2.00000
     94      -5.1643      2.00000
     95      -5.1191      2.00000
     96      -5.1052      2.00000
     97      -4.8886      2.00000
     98      -4.8306      2.00000
     99      -4.7772      2.00000
    100      -4.7394      2.00000
    101      -4.6970      2.00000
    102      -4.6703      2.00000
    103      -4.6261      2.00000
    104      -4.6138      2.00000
    105      -4.5843      2.00000
    106      -4.5154      2.00000
    107      -4.4636      2.00000
    108      -4.4275      2.00000
    109      -4.2668      2.00000
    110      -4.2492      2.00000
    111      -4.2419      2.00000
    112      -4.2172      2.00000
    113      -4.1157      2.00000
    114      -4.0417      2.00000
    115      -4.0118      2.00000
    116      -3.8821      2.00000
    117      -3.3347      2.00000
    118      -3.1313      2.00000
    119      -2.9342      2.00000
    120      -2.8799      2.00000
    121      -2.8052      2.00000
    122      -2.7659      2.00000
    123      -2.6232      2.00000
    124      -2.5350      2.00000
    125      -2.4784      2.00000
    126      -2.4237      2.00000
    127      -2.3663      2.00000
    128      -2.3343      2.00000
    129      -2.2980      2.00000
    130      -2.2736      2.00000
    131      -2.2439      2.00000
    132      -2.2140      2.00000
    133      -2.1753      2.00000
    134      -2.1131      2.00000
    135      -2.0794      2.00000
    136      -2.0490      2.00000
    137      -2.0136      2.00000
    138      -1.9906      2.00000
    139      -1.9611      2.00000
    140      -1.9287      2.00000
    141      -1.8610      2.00000
    142      -1.7991      2.00000
    143      -1.7531      2.00000
    144      -1.7377      2.00000
    145      -1.4824      2.00000
    146      -1.4484      2.00000
    147      -1.3470      2.00000
    148      -1.2881      2.00000
    149      -1.2338      2.00000
    150      -1.1688      2.00000
    151      -1.1346      2.00000
    152      -1.1047      2.00000
    153      -0.9559      2.00088
    154      -0.8927      2.01246
    155      -0.8310      2.05900
    156      -0.7758      2.02458
    157       3.5954      0.00000
    158       3.6420      0.00000
    159       3.7044      0.00000
    160       3.7650      0.00000
    161       3.8258      0.00000
    162       3.8783      0.00000
    163       3.9060      0.00000
    164       3.9491      0.00000
    165       4.1318      0.00000
    166       4.2167      0.00000
    167       4.2675      0.00000
    168       4.3321      0.00000
    169       5.0672      0.00000
    170       5.4353      0.00000
    171       5.5023      0.00000
    172       5.7119      0.00000
    173       5.8467      0.00000
    174       5.9897      0.00000
    175       6.0465      0.00000
    176       6.1663      0.00000
    177       6.3446      0.00000
    178       6.3967      0.00000
    179       6.4611      0.00000
    180       6.6030      0.00000
    181       7.0556      0.00000
    182       7.1059      0.00000
    183       7.2679      0.00000
    184       7.3392      0.00000
    185       7.6648      0.00000
    186       7.7631      0.00000
    187       7.8536      0.00000
    188       7.9508      0.00000
    189       8.0369      0.00000
    190       8.0681      0.00000
    191       8.1396      0.00000
    192       8.2212      0.00000
    193       8.3412      0.00000
    194       8.3683      0.00000
    195       8.4283      0.00000
    196       8.4791      0.00000
    197       8.6132      0.00000
    198       8.6646      0.00000
    199       8.8267      0.00000
    200       8.9434      0.00000
    201       9.0511      0.00000
    202       9.1137      0.00000
    203       9.1670      0.00000
    204       9.2753      0.00000
    205       9.3038      0.00000
    206       9.4119      0.00000
    207       9.5103      0.00000
    208       9.5717      0.00000
    209       9.6613      0.00000
    210       9.7461      0.00000
    211       9.8138      0.00000
    212       9.8996      0.00000
    213       9.9867      0.00000
    214      10.0329      0.00000
    215      10.1072      0.00000
    216      10.1496      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0396      2.00000
      2     -22.0121      2.00000
      3     -21.9336      2.00000
      4     -21.9309      2.00000
      5     -21.9046      2.00000
      6     -21.8962      2.00000
      7     -21.8315      2.00000
      8     -21.8243      2.00000
      9     -21.8101      2.00000
     10     -21.8016      2.00000
     11     -21.7913      2.00000
     12     -21.7763      2.00000
     13     -20.0369      2.00000
     14     -20.0330      2.00000
     15     -20.0325      2.00000
     16     -20.0310      2.00000
     17     -19.8138      2.00000
     18     -19.7785      2.00000
     19     -19.6579      2.00000
     20     -19.6475      2.00000
     21     -19.6398      2.00000
     22     -19.6351      2.00000
     23     -19.5347      2.00000
     24     -19.5314      2.00000
     25     -19.5031      2.00000
     26     -19.4857      2.00000
     27     -19.4762      2.00000
     28     -19.4721      2.00000
     29     -14.4679      2.00000
     30     -14.4658      2.00000
     31     -14.4639      2.00000
     32     -14.4620      2.00000
     33      -9.8450      2.00000
     34      -9.7946      2.00000
     35      -9.7730      2.00000
     36      -9.7060      2.00000
     37      -9.6711      2.00000
     38      -9.6366      2.00000
     39      -9.5722      2.00000
     40      -9.5243      2.00000
     41      -9.4201      2.00000
     42      -9.2900      2.00000
     43      -9.2401      2.00000
     44      -9.2020      2.00000
     45      -8.7075      2.00000
     46      -8.6970      2.00000
     47      -8.5778      2.00000
     48      -8.5750      2.00000
     49      -8.4444      2.00000
     50      -8.4292      2.00000
     51      -8.2644      2.00000
     52      -8.2579      2.00000
     53      -8.2117      2.00000
     54      -8.1837      2.00000
     55      -8.0542      2.00000
     56      -7.9386      2.00000
     57      -7.5548      2.00000
     58      -7.5189      2.00000
     59      -7.4895      2.00000
     60      -7.4630      2.00000
     61      -7.4229      2.00000
     62      -7.3797      2.00000
     63      -7.3598      2.00000
     64      -7.3428      2.00000
     65      -7.1013      2.00000
     66      -7.0993      2.00000
     67      -7.0727      2.00000
     68      -7.0369      2.00000
     69      -6.7312      2.00000
     70      -6.6756      2.00000
     71      -6.6721      2.00000
     72      -6.6225      2.00000
     73      -6.5956      2.00000
     74      -6.5840      2.00000
     75      -6.4900      2.00000
     76      -6.4877      2.00000
     77      -6.3065      2.00000
     78      -6.3019      2.00000
     79      -6.2262      2.00000
     80      -6.2200      2.00000
     81      -6.0030      2.00000
     82      -5.9207      2.00000
     83      -5.7792      2.00000
     84      -5.7526      2.00000
     85      -5.6544      2.00000
     86      -5.5927      2.00000
     87      -5.5801      2.00000
     88      -5.5483      2.00000
     89      -5.5126      2.00000
     90      -5.4641      2.00000
     91      -5.4119      2.00000
     92      -5.3749      2.00000
     93      -5.2128      2.00000
     94      -5.1968      2.00000
     95      -5.1003      2.00000
     96      -5.0976      2.00000
     97      -4.8528      2.00000
     98      -4.8314      2.00000
     99      -4.7721      2.00000
    100      -4.7245      2.00000
    101      -4.6772      2.00000
    102      -4.6637      2.00000
    103      -4.6135      2.00000
    104      -4.5624      2.00000
    105      -4.5488      2.00000
    106      -4.5138      2.00000
    107      -4.4860      2.00000
    108      -4.4502      2.00000
    109      -4.2626      2.00000
    110      -4.2414      2.00000
    111      -4.2068      2.00000
    112      -4.2034      2.00000
    113      -4.1605      2.00000
    114      -4.0613      2.00000
    115      -4.0586      2.00000
    116      -4.0028      2.00000
    117      -3.4910      2.00000
    118      -3.2132      2.00000
    119      -3.0640      2.00000
    120      -2.9922      2.00000
    121      -2.6191      2.00000
    122      -2.6130      2.00000
    123      -2.5436      2.00000
    124      -2.5342      2.00000
    125      -2.4473      2.00000
    126      -2.4247      2.00000
    127      -2.4094      2.00000
    128      -2.3027      2.00000
    129      -2.3023      2.00000
    130      -2.2643      2.00000
    131      -2.2499      2.00000
    132      -2.1946      2.00000
    133      -2.1836      2.00000
    134      -2.1633      2.00000
    135      -2.1170      2.00000
    136      -2.1047      2.00000
    137      -2.0179      2.00000
    138      -2.0172      2.00000
    139      -1.9470      2.00000
    140      -1.9216      2.00000
    141      -1.8340      2.00000
    142      -1.8164      2.00000
    143      -1.7745      2.00000
    144      -1.7209      2.00000
    145      -1.4759      2.00000
    146      -1.4477      2.00000
    147      -1.2746      2.00000
    148      -1.2675      2.00000
    149      -1.1784      2.00000
    150      -1.1452      2.00000
    151      -1.0658      2.00000
    152      -1.0286      2.00001
    153      -1.0067      2.00005
    154      -0.8855      2.01585
    155      -0.8648      2.02923
    156      -0.8239      2.06448
    157       3.5488      0.00000
    158       3.5730      0.00000
    159       3.7240      0.00000
    160       3.7631      0.00000
    161       3.8050      0.00000
    162       3.8633      0.00000
    163       3.9234      0.00000
    164       3.9592      0.00000
    165       4.2011      0.00000
    166       4.2097      0.00000
    167       4.2895      0.00000
    168       4.3706      0.00000
    169       4.9097      0.00000
    170       5.3490      0.00000
    171       5.5826      0.00000
    172       5.7674      0.00000
    173       6.0280      0.00000
    174       6.1438      0.00000
    175       6.1571      0.00000
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    177       6.3360      0.00000
    178       6.4096      0.00000
    179       6.5727      0.00000
    180       6.7102      0.00000
    181       6.9485      0.00000
    182       6.9751      0.00000
    183       7.1221      0.00000
    184       7.1959      0.00000
    185       7.6623      0.00000
    186       7.6815      0.00000
    187       7.8116      0.00000
    188       7.9209      0.00000
    189       7.9335      0.00000
    190       8.0559      0.00000
    191       8.0912      0.00000
    192       8.1268      0.00000
    193       8.2223      0.00000
    194       8.2394      0.00000
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    196       8.5062      0.00000
    197       8.5417      0.00000
    198       8.6667      0.00000
    199       8.8126      0.00000
    200       8.8988      0.00000
    201       8.9006      0.00000
    202       9.0834      0.00000
    203       9.1810      0.00000
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    205       9.2535      0.00000
    206       9.4715      0.00000
    207       9.5545      0.00000
    208       9.6824      0.00000
    209       9.7503      0.00000
    210       9.8045      0.00000
    211       9.8845      0.00000
    212       9.9206      0.00000
    213       9.9901      0.00000
    214      10.0898      0.00000
    215      10.1238      0.00000
    216      10.2162      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0179      2.00000
      2     -21.9941      2.00000
      3     -21.9663      2.00000
      4     -21.9525      2.00000
      5     -21.8826      2.00000
      6     -21.8785      2.00000
      7     -21.8442      2.00000
      8     -21.8393      2.00000
      9     -21.8147      2.00000
     10     -21.8019      2.00000
     11     -21.7865      2.00000
     12     -21.7789      2.00000
     13     -20.0358      2.00000
     14     -20.0335      2.00000
     15     -20.0320      2.00000
     16     -20.0313      2.00000
     17     -19.7791      2.00000
     18     -19.7498      2.00000
     19     -19.7003      2.00000
     20     -19.6827      2.00000
     21     -19.6091      2.00000
     22     -19.6026      2.00000
     23     -19.5503      2.00000
     24     -19.5462      2.00000
     25     -19.5122      2.00000
     26     -19.5017      2.00000
     27     -19.4705      2.00000
     28     -19.4678      2.00000
     29     -14.4668      2.00000
     30     -14.4649      2.00000
     31     -14.4645      2.00000
     32     -14.4628      2.00000
     33      -9.8353      2.00000
     34      -9.8055      2.00000
     35      -9.7548      2.00000
     36      -9.7151      2.00000
     37      -9.6362      2.00000
     38      -9.6252      2.00000
     39      -9.5829      2.00000
     40      -9.5561      2.00000
     41      -9.3829      2.00000
     42      -9.2931      2.00000
     43      -9.2642      2.00000
     44      -9.2187      2.00000
     45      -8.7184      2.00000
     46      -8.7063      2.00000
     47      -8.5847      2.00000
     48      -8.5761      2.00000
     49      -8.4103      2.00000
     50      -8.3610      2.00000
     51      -8.3024      2.00000
     52      -8.2771      2.00000
     53      -8.2102      2.00000
     54      -8.1347      2.00000
     55      -8.1134      2.00000
     56      -7.9874      2.00000
     57      -7.5403      2.00000
     58      -7.5196      2.00000
     59      -7.4932      2.00000
     60      -7.4703      2.00000
     61      -7.3990      2.00000
     62      -7.3764      2.00000
     63      -7.3644      2.00000
     64      -7.3449      2.00000
     65      -7.0968      2.00000
     66      -7.0908      2.00000
     67      -7.0756      2.00000
     68      -7.0464      2.00000
     69      -6.7529      2.00000
     70      -6.6888      2.00000
     71      -6.6791      2.00000
     72      -6.6452      2.00000
     73      -6.5746      2.00000
     74      -6.5544      2.00000
     75      -6.4783      2.00000
     76      -6.4297      2.00000
     77      -6.3228      2.00000
     78      -6.3101      2.00000
     79      -6.2473      2.00000
     80      -6.2040      2.00000
     81      -5.9900      2.00000
     82      -5.9269      2.00000
     83      -5.8115      2.00000
     84      -5.7792      2.00000
     85      -5.6418      2.00000
     86      -5.6087      2.00000
     87      -5.5745      2.00000
     88      -5.5408      2.00000
     89      -5.5058      2.00000
     90      -5.4872      2.00000
     91      -5.4185      2.00000
     92      -5.3668      2.00000
     93      -5.2238      2.00000
     94      -5.1645      2.00000
     95      -5.1200      2.00000
     96      -5.1049      2.00000
     97      -4.8888      2.00000
     98      -4.8306      2.00000
     99      -4.7767      2.00000
    100      -4.7395      2.00000
    101      -4.6978      2.00000
    102      -4.6696      2.00000
    103      -4.6262      2.00000
    104      -4.6138      2.00000
    105      -4.5845      2.00000
    106      -4.5154      2.00000
    107      -4.4635      2.00000
    108      -4.4274      2.00000
    109      -4.2670      2.00000
    110      -4.2490      2.00000
    111      -4.2414      2.00000
    112      -4.2176      2.00000
    113      -4.1161      2.00000
    114      -4.0412      2.00000
    115      -4.0118      2.00000
    116      -3.8821      2.00000
    117      -3.3347      2.00000
    118      -3.1315      2.00000
    119      -2.9345      2.00000
    120      -2.8801      2.00000
    121      -2.8050      2.00000
    122      -2.7652      2.00000
    123      -2.6223      2.00000
    124      -2.5366      2.00000
    125      -2.4786      2.00000
    126      -2.4237      2.00000
    127      -2.3663      2.00000
    128      -2.3334      2.00000
    129      -2.2988      2.00000
    130      -2.2744      2.00000
    131      -2.2442      2.00000
    132      -2.2127      2.00000
    133      -2.1749      2.00000
    134      -2.1125      2.00000
    135      -2.0792      2.00000
    136      -2.0496      2.00000
    137      -2.0137      2.00000
    138      -1.9914      2.00000
    139      -1.9610      2.00000
    140      -1.9281      2.00000
    141      -1.8608      2.00000
    142      -1.7996      2.00000
    143      -1.7552      2.00000
    144      -1.7356      2.00000
    145      -1.4828      2.00000
    146      -1.4486      2.00000
    147      -1.3461      2.00000
    148      -1.2883      2.00000
    149      -1.2336      2.00000
    150      -1.1697      2.00000
    151      -1.1338      2.00000
    152      -1.1052      2.00000
    153      -0.9559      2.00088
    154      -0.8928      2.01242
    155      -0.8307      2.05926
    156      -0.7758      2.02481
    157       3.5959      0.00000
    158       3.6425      0.00000
    159       3.7043      0.00000
    160       3.7628      0.00000
    161       3.8256      0.00000
    162       3.8786      0.00000
    163       3.9070      0.00000
    164       3.9498      0.00000
    165       4.1340      0.00000
    166       4.2169      0.00000
    167       4.2626      0.00000
    168       4.3346      0.00000
    169       5.0669      0.00000
    170       5.4350      0.00000
    171       5.5028      0.00000
    172       5.7124      0.00000
    173       5.8467      0.00000
    174       5.9902      0.00000
    175       6.0465      0.00000
    176       6.1658      0.00000
    177       6.3443      0.00000
    178       6.3962      0.00000
    179       6.4614      0.00000
    180       6.6029      0.00000
    181       7.0562      0.00000
    182       7.1055      0.00000
    183       7.2679      0.00000
    184       7.3400      0.00000
    185       7.6650      0.00000
    186       7.7631      0.00000
    187       7.8529      0.00000
    188       7.9507      0.00000
    189       8.0362      0.00000
    190       8.0683      0.00000
    191       8.1399      0.00000
    192       8.2210      0.00000
    193       8.3403      0.00000
    194       8.3690      0.00000
    195       8.4292      0.00000
    196       8.4787      0.00000
    197       8.6133      0.00000
    198       8.6644      0.00000
    199       8.8265      0.00000
    200       8.9433      0.00000
    201       9.0509      0.00000
    202       9.1139      0.00000
    203       9.1680      0.00000
    204       9.2753      0.00000
    205       9.3031      0.00000
    206       9.4120      0.00000
    207       9.5099      0.00000
    208       9.5720      0.00000
    209       9.6625      0.00000
    210       9.7442      0.00000
    211       9.8141      0.00000
    212       9.8990      0.00000
    213       9.9851      0.00000
    214      10.0330      0.00000
    215      10.1090      0.00000
    216      10.1510      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0175      2.00000
      2     -21.9940      2.00000
      3     -21.9669      2.00000
      4     -21.9528      2.00000
      5     -21.8834      2.00000
      6     -21.8770      2.00000
      7     -21.8457      2.00000
      8     -21.8370      2.00000
      9     -21.8144      2.00000
     10     -21.8034      2.00000
     11     -21.7878      2.00000
     12     -21.7773      2.00000
     13     -20.0357      2.00000
     14     -20.0337      2.00000
     15     -20.0321      2.00000
     16     -20.0312      2.00000
     17     -19.7787      2.00000
     18     -19.7496      2.00000
     19     -19.7013      2.00000
     20     -19.6835      2.00000
     21     -19.6079      2.00000
     22     -19.6028      2.00000
     23     -19.5493      2.00000
     24     -19.5462      2.00000
     25     -19.5098      2.00000
     26     -19.5054      2.00000
     27     -19.4738      2.00000
     28     -19.4643      2.00000
     29     -14.4668      2.00000
     30     -14.4648      2.00000
     31     -14.4646      2.00000
     32     -14.4628      2.00000
     33      -9.8354      2.00000
     34      -9.8055      2.00000
     35      -9.7552      2.00000
     36      -9.7150      2.00000
     37      -9.6351      2.00000
     38      -9.6254      2.00000
     39      -9.5833      2.00000
     40      -9.5564      2.00000
     41      -9.3828      2.00000
     42      -9.2963      2.00000
     43      -9.2605      2.00000
     44      -9.2191      2.00000
     45      -8.7178      2.00000
     46      -8.7069      2.00000
     47      -8.5844      2.00000
     48      -8.5760      2.00000
     49      -8.4118      2.00000
     50      -8.3598      2.00000
     51      -8.3027      2.00000
     52      -8.2773      2.00000
     53      -8.2113      2.00000
     54      -8.1346      2.00000
     55      -8.1133      2.00000
     56      -7.9870      2.00000
     57      -7.5386      2.00000
     58      -7.5195      2.00000
     59      -7.4934      2.00000
     60      -7.4711      2.00000
     61      -7.3991      2.00000
     62      -7.3766      2.00000
     63      -7.3634      2.00000
     64      -7.3458      2.00000
     65      -7.0971      2.00000
     66      -7.0901      2.00000
     67      -7.0762      2.00000
     68      -7.0463      2.00000
     69      -6.7525      2.00000
     70      -6.6887      2.00000
     71      -6.6785      2.00000
     72      -6.6441      2.00000
     73      -6.5751      2.00000
     74      -6.5553      2.00000
     75      -6.4783      2.00000
     76      -6.4300      2.00000
     77      -6.3233      2.00000
     78      -6.3129      2.00000
     79      -6.2464      2.00000
     80      -6.2019      2.00000
     81      -5.9891      2.00000
     82      -5.9278      2.00000
     83      -5.8117      2.00000
     84      -5.7794      2.00000
     85      -5.6417      2.00000
     86      -5.6101      2.00000
     87      -5.5742      2.00000
     88      -5.5397      2.00000
     89      -5.5056      2.00000
     90      -5.4870      2.00000
     91      -5.4184      2.00000
     92      -5.3670      2.00000
     93      -5.2245      2.00000
     94      -5.1645      2.00000
     95      -5.1192      2.00000
     96      -5.1051      2.00000
     97      -4.8889      2.00000
     98      -4.8306      2.00000
     99      -4.7774      2.00000
    100      -4.7391      2.00000
    101      -4.6972      2.00000
    102      -4.6706      2.00000
    103      -4.6260      2.00000
    104      -4.6140      2.00000
    105      -4.5853      2.00000
    106      -4.5147      2.00000
    107      -4.4638      2.00000
    108      -4.4271      2.00000
    109      -4.2668      2.00000
    110      -4.2492      2.00000
    111      -4.2419      2.00000
    112      -4.2169      2.00000
    113      -4.1155      2.00000
    114      -4.0417      2.00000
    115      -4.0115      2.00000
    116      -3.8824      2.00000
    117      -3.3345      2.00000
    118      -3.1315      2.00000
    119      -2.9358      2.00000
    120      -2.8814      2.00000
    121      -2.8044      2.00000
    122      -2.7641      2.00000
    123      -2.6232      2.00000
    124      -2.5351      2.00000
    125      -2.4793      2.00000
    126      -2.4230      2.00000
    127      -2.3665      2.00000
    128      -2.3346      2.00000
    129      -2.2984      2.00000
    130      -2.2732      2.00000
    131      -2.2437      2.00000
    132      -2.2134      2.00000
    133      -2.1733      2.00000
    134      -2.1138      2.00000
    135      -2.0785      2.00000
    136      -2.0467      2.00000
    137      -2.0141      2.00000
    138      -1.9905      2.00000
    139      -1.9613      2.00000
    140      -1.9287      2.00000
    141      -1.8606      2.00000
    142      -1.8004      2.00000
    143      -1.7538      2.00000
    144      -1.7390      2.00000
    145      -1.4822      2.00000
    146      -1.4482      2.00000
    147      -1.3482      2.00000
    148      -1.2882      2.00000
    149      -1.2322      2.00000
    150      -1.1701      2.00000
    151      -1.1348      2.00000
    152      -1.1057      2.00000
    153      -0.9558      2.00088
    154      -0.8927      2.01246
    155      -0.8304      2.05946
    156      -0.7750      2.02184
    157       3.5976      0.00000
    158       3.6409      0.00000
    159       3.7018      0.00000
    160       3.7642      0.00000
    161       3.8299      0.00000
    162       3.8750      0.00000
    163       3.9057      0.00000
    164       3.9507      0.00000
    165       4.1353      0.00000
    166       4.2163      0.00000
    167       4.2626      0.00000
    168       4.3343      0.00000
    169       5.0676      0.00000
    170       5.4344      0.00000
    171       5.5032      0.00000
    172       5.7108      0.00000
    173       5.8466      0.00000
    174       5.9912      0.00000
    175       6.0458      0.00000
    176       6.1656      0.00000
    177       6.3455      0.00000
    178       6.3964      0.00000
    179       6.4604      0.00000
    180       6.6036      0.00000
    181       7.0561      0.00000
    182       7.1067      0.00000
    183       7.2667      0.00000
    184       7.3399      0.00000
    185       7.6639      0.00000
    186       7.7629      0.00000
    187       7.8530      0.00000
    188       7.9515      0.00000
    189       8.0352      0.00000
    190       8.0695      0.00000
    191       8.1399      0.00000
    192       8.2207      0.00000
    193       8.3412      0.00000
    194       8.3689      0.00000
    195       8.4290      0.00000
    196       8.4781      0.00000
    197       8.6124      0.00000
    198       8.6651      0.00000
    199       8.8269      0.00000
    200       8.9428      0.00000
    201       9.0513      0.00000
    202       9.1141      0.00000
    203       9.1675      0.00000
    204       9.2745      0.00000
    205       9.3036      0.00000
    206       9.4122      0.00000
    207       9.5102      0.00000
    208       9.5725      0.00000
    209       9.6615      0.00000
    210       9.7458      0.00000
    211       9.8149      0.00000
    212       9.8995      0.00000
    213       9.9854      0.00000
    214      10.0331      0.00000
    215      10.1094      0.00000
    216      10.1502      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.968 -15.843   0.102   0.036   0.031  -0.128  -0.045  -0.039
-15.843  19.381  -0.129  -0.046  -0.039   0.163   0.057   0.050
  0.102  -0.129  -9.512  -0.016  -0.071  11.626   0.021   0.095
  0.036  -0.046  -0.016  -9.409  -0.029   0.021  11.488   0.039
  0.031  -0.039  -0.071  -0.029  -9.406   0.095   0.039  11.484
 -0.128   0.163  11.626   0.021   0.095 -14.100  -0.027  -0.127
 -0.045   0.057   0.021  11.488   0.039  -0.027 -13.915  -0.053
 -0.039   0.050   0.095   0.039  11.484  -0.127  -0.053 -13.908
 total augmentation occupancy for first ion, spin component:           1
  2.769   0.473  -0.426  -0.136  -0.163  -0.187  -0.061  -0.069
  0.473   0.156  -0.369  -0.124  -0.125  -0.097  -0.032  -0.035
 -0.426  -0.369   2.471   0.163   0.186   0.436   0.057   0.122
 -0.136  -0.124   0.163   2.024  -0.016   0.057   0.216   0.027
 -0.163  -0.125   0.186  -0.016   2.200   0.122   0.027   0.255
 -0.187  -0.097   0.436   0.057   0.122   0.095   0.017   0.034
 -0.061  -0.032   0.057   0.216   0.027   0.017   0.031   0.006
 -0.069  -0.035   0.122   0.027   0.255   0.034   0.006   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.564   0.000   5.136
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.557   0.000   5.127
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.562   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.708   0.000   2.582
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.626   0.043   0.000   0.670
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.941 131.269  39.663 249.873

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.54: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.28602 -2964.89766 -3819.67440     0.46232    -0.57287     0.55788
  Hartree  3196.53222  3661.05662  3275.10704    -0.09482    -0.12547     0.16784
  E(xc)   -1437.40857 -1435.00936 -1436.88738     0.00026    -0.00054     0.00049
  Local   -3195.51408 -4500.19471 -3309.06823    -0.15627     0.60565    -0.64461
  n-local  -948.40006  -979.45361  -965.26339    -0.00308     0.00687    -0.00442
  augment   313.69257   319.29871   317.87540    -0.00654     0.00446    -0.00529
  Kinetic  5261.16854  5254.25684  5293.48887    -0.11699     0.08568    -0.07021
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.97835     0.25058     0.77166     0.08490     0.00380     0.00168
  in kB       2.05129     0.52538     1.61793     0.17800     0.00797     0.00352
  external pressure =        1.40 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.916E+02 -.113E+03   -.880E+02 0.132E+03 0.128E+03   -.120E+02 -.399E+02 -.142E+02   -.732E-05 -.246E-02 0.202E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.182E-03 -.562E-03 -.240E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.896E-04 0.216E-03 0.222E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.713E-03 -.951E-04 -.219E-02
   0.839E+02 -.985E+02 -.104E+03   -.123E+03 0.910E+02 0.116E+03   0.393E+02 0.753E+01 -.114E+02   -.607E-03 -.672E-03 0.243E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.494E-03 -.102E-02 -.216E-02
   0.833E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.173E-03 0.674E-03 0.292E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.348E-03 -.197E-03 -.255E-02
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.768E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.209E-03 -.711E-03 0.112E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.281E-03 0.344E-03 -.166E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.886E-04 -.335E-03 0.112E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.173E-03 0.841E-03 -.128E-02
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.354E-03 -.966E-03 0.152E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.918E-03 0.239E-03 -.122E-02
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.620E-03 -.213E-03 0.114E-02
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.562E-03 0.215E-03 -.162E-02
   -.820E+02 -.160E+03 -.481E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.696E-05 0.541E-04 0.270E-02
   0.820E+02 0.160E+03 -.490E+01   -.913E+02 -.183E+03 -.286E+02   0.931E+01 0.228E+02 0.335E+02   0.334E-03 0.504E-03 -.271E-02
   -.819E+02 0.160E+03 -.480E+01   0.912E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.129E-04 -.102E-03 0.229E-02
   0.819E+02 -.160E+03 -.487E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.162E-03 0.254E-03 -.210E-02
   0.994E+01 -.161E+03 0.411E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.338E+02   -.175E-04 -.418E-04 -.136E-03
   -.983E+01 0.161E+03 0.407E+01   0.197E+02 -.185E+03 0.298E+02   -.983E+01 0.245E+02 -.339E+02   0.520E-03 0.912E-03 -.617E-03
   0.997E+01 0.161E+03 0.411E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   0.313E-04 -.354E-03 -.228E-03
   -.100E+02 -.161E+03 0.411E+01   0.199E+02 0.185E+03 0.297E+02   -.984E+01 -.245E+02 -.338E+02   -.321E-03 -.294E-03 -.123E-03
   -.595E+02 0.820E+02 0.391E+02   0.640E+02 -.871E+02 -.432E+02   -.437E+01 0.491E+01 0.382E+01   0.105E-02 0.214E-02 0.314E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.494E+01 0.395E+01   -.818E-03 -.635E-03 -.162E-02
   -.588E+02 -.811E+02 0.411E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.404E-03 0.422E-04 0.168E-02
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.494E+01 0.395E+01   0.255E-03 -.321E-03 -.150E-02
   0.425E+02 0.388E+02 -.920E+02   -.455E+02 -.422E+02 0.984E+02   0.300E+01 0.343E+01 -.637E+01   0.305E-03 -.704E-03 0.884E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.301E+01 -.343E+01 -.637E+01   -.234E-03 0.375E-03 -.106E-02
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.984E+02   0.300E+01 -.343E+01 -.637E+01   -.109E-03 -.413E-03 0.840E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.301E+01 0.343E+01 -.637E+01   0.443E-03 0.293E-03 -.109E-02
   -.271E+02 0.110E+03 -.468E+01   0.274E+02 -.118E+03 0.453E+01   -.289E+00 0.777E+01 0.151E+00   -.188E-03 -.543E-04 0.113E-02
   0.271E+02 -.110E+03 -.472E+01   -.274E+02 0.118E+03 0.457E+01   0.289E+00 -.777E+01 0.150E+00   0.256E-03 0.187E-03 -.131E-02
   -.271E+02 -.110E+03 -.468E+01   0.273E+02 0.118E+03 0.453E+01   -.289E+00 -.777E+01 0.151E+00   0.334E-04 -.184E-03 0.976E-03
   0.271E+02 0.110E+03 -.469E+01   -.273E+02 -.118E+03 0.455E+01   0.290E+00 0.777E+01 0.151E+00   -.872E-04 0.680E-04 -.119E-02
   -.325E+02 0.358E+02 0.226E+02   0.356E+02 -.394E+02 -.254E+02   -.311E+01 0.366E+01 0.293E+01   0.167E-03 0.139E-03 0.469E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.131E-03 -.826E-04 -.384E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.116E-03 0.572E-04 0.313E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.841E-04 -.103E-03 -.301E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.504E+02   0.222E+01 0.247E+01 -.466E+01   0.530E-04 -.183E-03 0.407E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.869E-04 0.135E-03 -.424E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.504E+02   0.222E+01 -.247E+01 -.466E+01   -.114E-03 -.124E-03 0.440E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.828E-04 0.561E-04 -.443E-03
   -.710E+01 0.548E+02 -.749E+00   0.742E+01 -.604E+02 0.651E+00   -.312E+00 0.569E+01 0.946E-01   -.114E-03 0.631E-04 0.304E-03
   0.710E+01 -.548E+02 -.750E+00   -.741E+01 0.604E+02 0.652E+00   0.312E+00 -.569E+01 0.945E-01   0.565E-04 -.124E-04 -.298E-03
   -.708E+01 -.547E+02 -.750E+00   0.739E+01 0.604E+02 0.652E+00   -.312E+00 -.569E+01 0.947E-01   0.268E-04 -.299E-04 0.300E-03
   0.709E+01 0.548E+02 -.747E+00   -.740E+01 -.604E+02 0.649E+00   0.312E+00 0.569E+01 0.945E-01   0.266E-05 -.282E-04 -.250E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.798E-04 -.141E-03 0.337E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.856E-04 0.912E-04 -.398E-03
   -.117E+02 0.278E+02 0.234E+02   0.123E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.344E-04 -.224E-03 0.458E-03
   0.117E+02 -.278E+02 0.234E+02   -.123E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.433E-04 0.823E-04 -.494E-03
   0.364E+01 0.243E+02 0.305E+02   -.292E+01 -.290E+02 -.353E+02   -.727E+00 0.464E+01 0.479E+01   0.143E-03 0.249E-03 0.532E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.352E+02   0.728E+00 -.464E+01 0.479E+01   -.854E-04 -.555E-04 -.390E-03
   0.359E+01 -.243E+02 0.305E+02   -.287E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.142E-04 0.458E-04 0.579E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.352E+02   0.728E+00 0.464E+01 0.479E+01   -.674E-05 -.903E-04 -.479E-03
   -.389E+02 0.790E+00 -.191E+02   0.436E+02 -.178E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.187E-03 -.356E-04 0.127E-03
   0.389E+02 -.799E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.903E-04 0.385E-04 -.170E-03
   -.389E+02 -.799E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.125E-03 -.250E-04 0.194E-03
   0.389E+02 0.791E+00 -.191E+02   -.436E+02 -.178E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.309E-04 -.154E-03 -.309E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.102E-03 -.118E-03 0.544E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.429E-04 0.180E-03 -.125E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.126E-03 -.127E-03 0.859E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.827E-04 0.550E-04 -.214E-03
   0.157E+02 0.323E+02 -.306E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.559E-04 0.805E-04 0.637E-04
   -.157E+02 -.323E+02 -.305E+02   0.153E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.232E-05 -.496E-05 -.524E-05
   0.157E+02 -.323E+02 -.306E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.364E-04 0.102E-03 0.257E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.968E-05 -.160E-03 -.929E-04
   -.510E+02 0.292E+00 0.463E+02   0.560E+02 0.173E+00 -.493E+02   -.494E+01 -.469E+00 0.294E+01   0.378E-03 -.181E-03 0.145E-02
   0.511E+02 -.338E+00 0.463E+02   -.560E+02 -.123E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.400E-03 0.192E-03 -.150E-02
   -.511E+02 -.323E+00 0.463E+02   0.561E+02 -.136E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   -.185E-03 -.328E-03 0.193E-02
   0.511E+02 0.326E+00 0.463E+02   -.561E+02 0.136E+00 -.492E+02   0.495E+01 -.467E+00 0.294E+01   0.147E-03 -.213E-03 -.193E-02
   0.140E+03 0.201E+02 0.403E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.371E-03 0.465E-04 0.967E-03
   -.140E+03 -.201E+02 0.400E+01   0.168E+03 0.250E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.127E-03 0.274E-03 -.960E-03
   0.140E+03 -.201E+02 0.400E+01   -.168E+03 0.250E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.408E-03 0.175E-04 0.137E-02
   -.140E+03 0.201E+02 0.402E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.706E-04 -.160E-03 -.124E-02
   -.309E+02 0.560E+01 -.927E+00   0.303E+02 -.575E+01 0.790E+00   0.619E+00 0.143E+00 0.127E+00   0.241E-02 0.152E-02 0.435E-02
   0.310E+02 -.556E+01 -.120E+01   -.303E+02 0.570E+01 0.109E+01   -.642E+00 -.145E+00 0.114E+00   0.553E-03 0.189E-03 -.523E-02
   -.311E+02 -.563E+01 -.926E+00   0.304E+02 0.576E+01 0.792E+00   0.642E+00 -.126E+00 0.125E+00   0.977E-03 0.571E-03 0.417E-02
   0.310E+02 0.555E+01 -.118E+01   -.304E+02 -.570E+01 0.106E+01   -.641E+00 0.146E+00 0.115E+00   -.704E-03 0.272E-03 -.393E-02
 -----------------------------------------------------------------------------------------------
   -.108E+00 0.164E+00 -.875E+02   -.295E-12 -.139E-12 0.124E-12   0.105E+00 -.163E+00 0.873E+02   0.249E-02 -.111E-02 -.126E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292         0.012458      0.091234      0.078170
      5.85174      4.41008      7.77832         0.008692     -0.000374      0.002739
      7.23227      0.58482      2.05292        -0.006826     -0.001150      0.002710
      1.49040      7.06570      7.77832         0.008225      0.001000      0.002137
      1.17849      1.78907      2.03720        -0.085943      0.002371      0.074398
      7.54419      5.86146      7.76259         0.002455     -0.006131      0.002686
      5.53982      2.03619      2.03720        -0.000658     -0.006080      0.003665
      3.18285      5.61433      7.76259         0.001979      0.006423      0.001537
      3.88750      5.58035      0.47905        -0.000546     -0.000938     -0.001172
      4.83517      2.07017      6.20445         0.001107     -0.001364     -0.001316
      8.24884      5.89543      0.47905        -0.001333     -0.000986     -0.000573
      0.47384      1.75509      6.20445         0.001667      0.001221     -0.002089
      2.19921      7.04183      0.44383         0.002138     -0.001909     -0.000894
      6.52346      0.60869      6.16923        -0.002864      0.000098     -0.000896
      6.56055      4.43396      0.44383         0.003161      0.000523     -0.000167
      2.16213      3.21657      6.16923        -0.003030     -0.000210     -0.001922
      4.95944      4.93485      3.06032         0.001797     -0.004876     -0.005395
      3.76324      2.71567      8.78572        -0.001983      0.004213     -0.007907
      0.59810      6.54093      3.06032         0.001933      0.004850     -0.005592
      8.12457      1.10959      8.78572        -0.001902     -0.004352     -0.006758
      4.40000      4.87738      5.22096        -0.000229     -0.006174      0.002819
      4.32268      2.77314     10.94636        -0.000234      0.007197      0.002601
      0.03866      6.59841      5.22096        -0.000225      0.006025      0.003683
      8.68401      1.05212     10.94636         0.000007     -0.006164      0.002167
      2.37244      2.12406      1.74693         0.122035     -0.154470     -0.250752
      6.35023      5.52646      7.46483        -0.015391      0.016453     -0.014144
      6.73378      1.70120      1.73943         0.013289      0.017929     -0.014013
      1.98889      5.94933      7.46483        -0.014676     -0.016956     -0.014361
      2.81168      6.04831      0.95156        -0.007784     -0.004862      0.013208
      5.91099      1.60222      6.67695         0.005660      0.007856      0.013747
      7.17302      5.42748      0.95156        -0.005193      0.006692      0.012364
      1.54966      2.22304      6.67695         0.005781     -0.007880      0.014196
      4.70718      4.30298      4.13649        -0.000717      0.014725      0.004409
      4.01549      3.34754      9.86189         0.000986     -0.014453      0.007807
      0.34584      7.17281      4.13649        -0.000754     -0.014434      0.004860
      8.37683      0.47772      9.86189         0.001075      0.013902      0.006443
      2.98832      1.39735      1.17067        -0.044022      0.053580      0.086798
      5.73435      6.25318      6.89606         0.000999     -0.002250      0.001130
      7.34966      2.42791      1.17067        -0.001138     -0.002196      0.000928
      1.37301      5.22261      6.89606         0.000948      0.002262      0.001096
      2.37727      5.57205      1.85315         0.000448      0.001204     -0.000418
      6.34540      2.07847      7.57855        -0.000353     -0.001136     -0.000518
      6.73861      5.90374      1.85315         0.000253     -0.001156     -0.000524
      1.98406      1.74679      7.57855        -0.000277      0.001222     -0.000517
      4.76269      3.19589      4.11436         0.000005      0.000999     -0.001170
      3.95998      4.45464      9.83976         0.000083     -0.000936     -0.001192
      0.40136      0.62937      4.11436        -0.000405     -0.001040     -0.001256
      8.32132      7.02115      9.83976         0.000228      0.000975     -0.001165
      0.71609      4.85159      3.46300        -0.000614      0.002681      0.001235
      8.00658      2.79893      9.18840         0.000763     -0.001989      0.001542
      5.07743      6.62420      3.46300        -0.000825     -0.002409      0.001202
      3.64524      1.02633      9.18840         0.000712      0.002295      0.001686
      0.74117      3.15247      3.13074        -0.006988      0.008335      0.008395
      7.98150      4.49805      8.85614         0.002937     -0.008055      0.008295
      5.10251      0.67279      3.13074        -0.003163     -0.007406      0.007053
      3.62016      6.97773      8.85614         0.003075      0.008090      0.008361
      1.38574      3.72703      4.60455        -0.002711      0.003183     -0.006522
      7.33694      3.92350     10.32994         0.002593     -0.002642     -0.006899
      5.74708      0.09823      4.60455        -0.002976     -0.002788     -0.007047
      2.97560      7.55229     10.32994         0.002680      0.003090     -0.006369
      7.95018      4.68042      4.99747         0.003736     -0.003806     -0.001639
      0.77249      2.97011     10.72287        -0.002967      0.004017     -0.001290
      3.58884      6.79537      4.99747         0.003391      0.003668     -0.001637
      5.13383      0.85515     10.72287        -0.004141     -0.004009     -0.001199
      8.13240      3.03149      5.17369        -0.000715      0.006803     -0.003899
      0.59027      4.61903     10.89909         0.000581     -0.007023     -0.003840
      3.77106      0.79377      5.17369        -0.000484     -0.006878     -0.003602
      4.95161      6.85675     10.89909         0.000463      0.007158     -0.003744
      0.63090      3.88174      3.88237         0.009622     -0.004485     -0.000472
      8.09177      3.76879      9.60776        -0.009622      0.005497     -0.001637
      4.99224      7.59405      3.88237         0.009117      0.005350     -0.001572
      3.73043      0.05648      9.60776        -0.009595     -0.005555     -0.001404
      8.04581      3.79255      4.47702        -0.010789     -0.004606      0.003063
      0.67686      3.85797     10.20242         0.010896      0.003899      0.003535
      3.68447      0.03271      4.47702        -0.010328      0.004840      0.003673
      5.03820      7.61781     10.20242         0.011308     -0.004346      0.002720
      4.72373      3.82033      1.26521         0.002368     -0.000496     -0.003815
      3.99894      3.83020      6.99060        -0.000440     -0.000682     -0.000942
      0.36239      0.00493      1.26521         0.001867     -0.002815     -0.003433
      8.36028      7.64559      6.99060        -0.000677      0.000610     -0.001387
 -----------------------------------------------------------------------------------
    total drift:                                0.000081      0.000081     -0.158336


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62091131 eV

  energy  without entropy=     -482.63832303  energy(sigma->0) =     -482.62671522

 d Force = 0.7654297E-03[-0.304E-02, 0.457E-02]  d Energy = 0.7583706E-03 0.706E-05
 d Force =-0.9701168E+00[-0.977E+00,-0.963E+00]  d Ewald  =-0.9701127E+00-0.412E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  27/ 66
  Displacement:        1/  2
  Total:              53/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.01: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.91
     LOOP+:  cpu time   47.28: real time   50.67


----------------------------------------- Iteration   55(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.76: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.86: real time    4.87

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.2113112E-03  (-0.3305384E-01)
 number of electron     312.0020658 magnetization 
 augmentation part       51.5856967 magnetization 

 Broyden mixing:
  rms(total) = 0.16078E-01    rms(broyden)= 0.16041E-01
  rms(prec ) = 0.17710E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.45004327
  -Hartree energ DENC   =    -10132.35334205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32960853
  PAW double counting   =     28144.44268995   -28905.58254276
  entropy T*S    EENTRO =         0.01705226
  eigenvalues    EBANDS =     -2544.41374366
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62112252 eV

  energy without entropy =     -482.63817478  energy(sigma->0) =     -482.62680661


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.50: real time    5.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.59: real time    5.60

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) :-0.4403933E-04  (-0.2256297E-03)
 number of electron     312.0020657 magnetization 
 augmentation part       51.5853733 magnetization 

 Broyden mixing:
  rms(total) = 0.97399E-02    rms(broyden)= 0.97373E-02
  rms(prec ) = 0.10647E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0240
  2.0240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.45004327
  -Hartree energ DENC   =    -10132.31374355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32553011
  PAW double counting   =     28142.82137608   -28903.97176516
  entropy T*S    EENTRO =         0.01706382
  eigenvalues    EBANDS =     -2544.43878307
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62116656 eV

  energy without entropy =     -482.63823038  energy(sigma->0) =     -482.62685450


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.90: real time    5.90
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.98: real time    5.99

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1669544E-04  (-0.3219266E-04)
 number of electron     312.0020657 magnetization 
 augmentation part       51.5858839 magnetization 

 Broyden mixing:
  rms(total) = 0.28314E-02    rms(broyden)= 0.28296E-02
  rms(prec ) = 0.32920E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5350
  0.8092  2.2609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.45004327
  -Hartree energ DENC   =    -10132.27434158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32176266
  PAW double counting   =     28140.25658983   -28901.40216937
  entropy T*S    EENTRO =         0.01709083
  eigenvalues    EBANDS =     -2544.47923744
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62114987 eV

  energy without entropy =     -482.63824070  energy(sigma->0) =     -482.62684681


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(   4)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    6.35: real time    6.36
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.43: real time    6.45

 eigenvalue-minimisations  :  5544
 total energy-change (2. order) : 0.3794502E-05  (-0.5066330E-05)
 number of electron     312.0020657 magnetization 
 augmentation part       51.5857941 magnetization 

 Broyden mixing:
  rms(total) = 0.12398E-02    rms(broyden)= 0.12395E-02
  rms(prec ) = 0.14993E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5029
  2.2926  1.3951  0.8210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.45004327
  -Hartree energ DENC   =    -10132.31300454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32403720
  PAW double counting   =     28139.71608433   -28900.85704950
  entropy T*S    EENTRO =         0.01707101
  eigenvalues    EBANDS =     -2544.44743976
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62114607 eV

  energy without entropy =     -482.63821709  energy(sigma->0) =     -482.62683641


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(   5)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.55: real time    5.56
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.63: real time    5.65

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) : 0.6976961E-06  (-0.2065917E-05)
 number of electron     312.0020657 magnetization 
 augmentation part       51.5855894 magnetization 

 Broyden mixing:
  rms(total) = 0.52066E-03    rms(broyden)= 0.51971E-03
  rms(prec ) = 0.67055E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3763
  2.4467  0.8353  1.1115  1.1115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.45004327
  -Hartree energ DENC   =    -10132.34453771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32580761
  PAW double counting   =     28139.38646571   -28900.52791519
  entropy T*S    EENTRO =         0.01705109
  eigenvalues    EBANDS =     -2544.41717209
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62114537 eV

  energy without entropy =     -482.63819646  energy(sigma->0) =     -482.62682907


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.93: real time    5.94
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.97: real time    5.98

 eigenvalue-minimisations  :  5040
 total energy-change (2. order) : 0.5342372E-07  (-0.3664873E-06)
 number of electron     312.0020657 magnetization 
 augmentation part       51.5855894 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.45004327
  -Hartree energ DENC   =    -10132.33458749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32511839
  PAW double counting   =     28139.27489522   -28900.41618594
  entropy T*S    EENTRO =         0.01705828
  eigenvalues    EBANDS =     -2544.42659898
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62114532 eV

  energy without entropy =     -482.63820360  energy(sigma->0) =     -482.62683141


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8729
   2-  1s   -505.8679
   3-  1s   -505.8695
   4-  1s   -505.8678
   5-  1s   -506.0302
   6-  1s   -506.0256
   7-  1s   -506.0276
   8-  1s   -506.0257
   9-  1s   -506.0328
  10-  1s   -506.0305
  11-  1s   -506.0334
  12-  1s   -506.0304
  13-  1s   -506.1485
  14-  1s   -506.1455
  15-  1s   -506.1482
  16-  1s   -506.1453
  17-  1s   -505.9737
  18-  1s   -505.9745
  19-  1s   -505.9735
  20-  1s   -505.9737
  21-  1s   -505.9156
  22-  1s   -505.9173
  23-  1s   -505.9156
  24-  1s   -505.9162
  25-  1s   -267.2632
  26-  1s   -267.2562
  27-  1s   -267.2578
  28-  1s   -267.2562
  29-  1s   -267.3755
  30-  1s   -267.3730
  31-  1s   -267.3750
  32-  1s   -267.3728
  33-  1s   -267.2745
  34-  1s   -267.2758
  35-  1s   -267.2746
  36-  1s   -267.2749
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3130
  70-  1s   -378.3148
  71-  1s   -378.3141
  72-  1s   -378.3152
  73-  1s   -376.6133
  74-  1s   -376.6152
  75-  1s   -376.6129
  76-  1s   -376.6154
  77-  1s  -9518.5429  2s  -1151.9871  2p   -997.6373  3s   -123.5713  3p    -77.7687
     
  78-  1s  -9518.5412  2s  -1151.9852  2p   -997.6355  3s   -123.5699  3p    -77.7672
     
  79-  1s  -9518.5430  2s  -1151.9871  2p   -997.6374  3s   -123.5714  3p    -77.7687
     
  80-  1s  -9518.5409  2s  -1151.9850  2p   -997.6353  3s   -123.5697  3p    -77.7671
     

 E-fermi :  -0.6814     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0687      2.00000
      2     -22.0254      2.00000
      3     -21.9417      2.00000
      4     -21.9392      2.00000
      5     -21.8672      2.00000
      6     -21.8634      2.00000
      7     -21.8350      2.00000
      8     -21.8229      2.00000
      9     -21.8077      2.00000
     10     -21.7870      2.00000
     11     -21.7780      2.00000
     12     -21.7642      2.00000
     13     -20.0415      2.00000
     14     -20.0343      2.00000
     15     -20.0321      2.00000
     16     -20.0305      2.00000
     17     -19.8448      2.00000
     18     -19.7942      2.00000
     19     -19.6582      2.00000
     20     -19.6536      2.00000
     21     -19.5966      2.00000
     22     -19.5771      2.00000
     23     -19.5559      2.00000
     24     -19.5423      2.00000
     25     -19.5170      2.00000
     26     -19.4680      2.00000
     27     -19.4651      2.00000
     28     -19.4525      2.00000
     29     -14.4697      2.00000
     30     -14.4679      2.00000
     31     -14.4621      2.00000
     32     -14.4604      2.00000
     33      -9.9370      2.00000
     34      -9.8835      2.00000
     35      -9.8652      2.00000
     36      -9.8057      2.00000
     37      -9.7447      2.00000
     38      -9.6721      2.00000
     39      -9.6002      2.00000
     40      -9.5917      2.00000
     41      -9.2731      2.00000
     42      -9.1562      2.00000
     43      -9.1307      2.00000
     44      -9.0412      2.00000
     45      -8.5980      2.00000
     46      -8.5962      2.00000
     47      -8.5916      2.00000
     48      -8.5708      2.00000
     49      -8.5259      2.00000
     50      -8.5214      2.00000
     51      -8.2616      2.00000
     52      -8.2454      2.00000
     53      -8.2315      2.00000
     54      -8.2248      2.00000
     55      -7.8146      2.00000
     56      -7.6440      2.00000
     57      -7.6274      2.00000
     58      -7.6084      2.00000
     59      -7.5381      2.00000
     60      -7.4413      2.00000
     61      -7.4286      2.00000
     62      -7.4185      2.00000
     63      -7.3517      2.00000
     64      -7.3356      2.00000
     65      -7.1529      2.00000
     66      -7.1370      2.00000
     67      -7.1296      2.00000
     68      -7.0489      2.00000
     69      -6.8056      2.00000
     70      -6.7689      2.00000
     71      -6.7387      2.00000
     72      -6.7280      2.00000
     73      -6.6527      2.00000
     74      -6.5492      2.00000
     75      -6.4852      2.00000
     76      -6.3970      2.00000
     77      -6.2649      2.00000
     78      -6.2049      2.00000
     79      -6.1089      2.00000
     80      -6.0813      2.00000
     81      -6.0523      2.00000
     82      -5.9072      2.00000
     83      -5.7568      2.00000
     84      -5.7152      2.00000
     85      -5.6806      2.00000
     86      -5.5973      2.00000
     87      -5.5748      2.00000
     88      -5.5550      2.00000
     89      -5.4936      2.00000
     90      -5.4465      2.00000
     91      -5.4161      2.00000
     92      -5.3998      2.00000
     93      -5.3006      2.00000
     94      -5.2334      2.00000
     95      -5.1427      2.00000
     96      -5.0654      2.00000
     97      -4.9859      2.00000
     98      -4.9584      2.00000
     99      -4.8239      2.00000
    100      -4.7691      2.00000
    101      -4.7542      2.00000
    102      -4.6323      2.00000
    103      -4.5845      2.00000
    104      -4.5680      2.00000
    105      -4.5175      2.00000
    106      -4.4810      2.00000
    107      -4.4382      2.00000
    108      -4.4181      2.00000
    109      -4.2599      2.00000
    110      -4.2423      2.00000
    111      -4.2031      2.00000
    112      -4.1347      2.00000
    113      -4.0986      2.00000
    114      -3.8955      2.00000
    115      -3.7723      2.00000
    116      -3.7668      2.00000
    117      -3.7463      2.00000
    118      -3.3493      2.00000
    119      -2.9822      2.00000
    120      -2.8445      2.00000
    121      -2.8105      2.00000
    122      -2.7212      2.00000
    123      -2.6721      2.00000
    124      -2.6624      2.00000
    125      -2.5887      2.00000
    126      -2.5047      2.00000
    127      -2.4764      2.00000
    128      -2.4439      2.00000
    129      -2.3613      2.00000
    130      -2.3129      2.00000
    131      -2.2923      2.00000
    132      -2.2888      2.00000
    133      -2.2016      2.00000
    134      -2.1672      2.00000
    135      -2.1065      2.00000
    136      -2.0873      2.00000
    137      -2.0762      2.00000
    138      -2.0557      2.00000
    139      -1.8702      2.00000
    140      -1.8648      2.00000
    141      -1.8269      2.00000
    142      -1.6553      2.00000
    143      -1.6422      2.00000
    144      -1.6305      2.00000
    145      -1.3536      2.00000
    146      -1.3071      2.00000
    147      -1.3058      2.00000
    148      -1.2425      2.00000
    149      -1.2415      2.00000
    150      -1.2143      2.00000
    151      -1.1644      2.00000
    152      -1.0581      2.00000
    153      -1.0284      2.00001
    154      -0.8149      2.06769
    155      -0.7450      1.87119
    156      -0.6955      1.23575
    157       3.5920      0.00000
    158       3.6303      0.00000
    159       3.6892      0.00000
    160       3.7593      0.00000
    161       3.7783      0.00000
    162       3.8880      0.00000
    163       4.0227      0.00000
    164       4.0718      0.00000
    165       4.1115      0.00000
    166       4.1234      0.00000
    167       4.2093      0.00000
    168       4.3902      0.00000
    169       4.6198      0.00000
    170       5.1046      0.00000
    171       5.7026      0.00000
    172       5.8620      0.00000
    173       6.0743      0.00000
    174       6.1396      0.00000
    175       6.3195      0.00000
    176       6.3991      0.00000
    177       6.5807      0.00000
    178       6.5972      0.00000
    179       6.7150      0.00000
    180       6.7673      0.00000
    181       6.8687      0.00000
    182       7.1135      0.00000
    183       7.1324      0.00000
    184       7.4120      0.00000
    185       7.4693      0.00000
    186       7.6082      0.00000
    187       7.7282      0.00000
    188       7.7435      0.00000
    189       7.8685      0.00000
    190       7.9213      0.00000
    191       8.0121      0.00000
    192       8.2319      0.00000
    193       8.2325      0.00000
    194       8.2653      0.00000
    195       8.3172      0.00000
    196       8.4384      0.00000
    197       8.5594      0.00000
    198       8.7080      0.00000
    199       8.7347      0.00000
    200       8.7650      0.00000
    201       8.9248      0.00000
    202       9.0862      0.00000
    203       9.2598      0.00000
    204       9.2753      0.00000
    205       9.2805      0.00000
    206       9.3796      0.00000
    207       9.4440      0.00000
    208       9.5959      0.00000
    209       9.7452      0.00000
    210       9.7475      0.00000
    211       9.7600      0.00000
    212       9.9045      0.00000
    213       9.9969      0.00000
    214      10.1739      0.00000
    215      10.1799      0.00000
    216      10.1927      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0425      2.00000
      2     -22.0043      2.00000
      3     -21.9824      2.00000
      4     -21.9600      2.00000
      5     -21.8545      2.00000
      6     -21.8511      2.00000
      7     -21.8352      2.00000
      8     -21.8279      2.00000
      9     -21.8058      2.00000
     10     -21.7962      2.00000
     11     -21.7779      2.00000
     12     -21.7680      2.00000
     13     -20.0387      2.00000
     14     -20.0343      2.00000
     15     -20.0334      2.00000
     16     -20.0313      2.00000
     17     -19.8029      2.00000
     18     -19.7594      2.00000
     19     -19.7123      2.00000
     20     -19.6903      2.00000
     21     -19.5760      2.00000
     22     -19.5581      2.00000
     23     -19.5488      2.00000
     24     -19.5415      2.00000
     25     -19.5132      2.00000
     26     -19.4844      2.00000
     27     -19.4721      2.00000
     28     -19.4626      2.00000
     29     -14.4677      2.00000
     30     -14.4658      2.00000
     31     -14.4639      2.00000
     32     -14.4620      2.00000
     33      -9.9208      2.00000
     34      -9.8910      2.00000
     35      -9.8397      2.00000
     36      -9.8104      2.00000
     37      -9.7227      2.00000
     38      -9.6582      2.00000
     39      -9.6450      2.00000
     40      -9.6190      2.00000
     41      -9.2425      2.00000
     42      -9.1850      2.00000
     43      -9.0588      2.00000
     44      -9.0268      2.00000
     45      -8.6121      2.00000
     46      -8.6025      2.00000
     47      -8.5882      2.00000
     48      -8.5783      2.00000
     49      -8.4783      2.00000
     50      -8.4163      2.00000
     51      -8.2996      2.00000
     52      -8.2591      2.00000
     53      -8.2436      2.00000
     54      -8.1905      2.00000
     55      -8.1106      2.00000
     56      -7.9640      2.00000
     57      -7.5906      2.00000
     58      -7.5266      2.00000
     59      -7.4517      2.00000
     60      -7.4181      2.00000
     61      -7.4166      2.00000
     62      -7.3905      2.00000
     63      -7.3859      2.00000
     64      -7.3543      2.00000
     65      -7.1431      2.00000
     66      -7.1300      2.00000
     67      -7.0803      2.00000
     68      -7.0580      2.00000
     69      -6.7835      2.00000
     70      -6.7295      2.00000
     71      -6.6839      2.00000
     72      -6.6355      2.00000
     73      -6.5885      2.00000
     74      -6.5624      2.00000
     75      -6.4212      2.00000
     76      -6.3946      2.00000
     77      -6.3040      2.00000
     78      -6.2453      2.00000
     79      -6.2109      2.00000
     80      -6.1376      2.00000
     81      -5.9817      2.00000
     82      -5.8480      2.00000
     83      -5.8413      2.00000
     84      -5.7263      2.00000
     85      -5.6897      2.00000
     86      -5.6153      2.00000
     87      -5.5820      2.00000
     88      -5.5561      2.00000
     89      -5.5067      2.00000
     90      -5.4891      2.00000
     91      -5.4271      2.00000
     92      -5.4153      2.00000
     93      -5.1943      2.00000
     94      -5.1602      2.00000
     95      -5.1479      2.00000
     96      -5.0740      2.00000
     97      -4.8646      2.00000
     98      -4.8098      2.00000
     99      -4.7849      2.00000
    100      -4.6890      2.00000
    101      -4.6786      2.00000
    102      -4.6256      2.00000
    103      -4.6232      2.00000
    104      -4.5680      2.00000
    105      -4.5638      2.00000
    106      -4.5103      2.00000
    107      -4.4941      2.00000
    108      -4.4366      2.00000
    109      -4.2502      2.00000
    110      -4.2279      2.00000
    111      -4.1588      2.00000
    112      -4.1430      2.00000
    113      -4.1029      2.00000
    114      -4.0445      2.00000
    115      -4.0231      2.00000
    116      -3.9778      2.00000
    117      -3.6303      2.00000
    118      -3.2881      2.00000
    119      -3.2714      2.00000
    120      -3.1068      2.00000
    121      -2.6448      2.00000
    122      -2.6419      2.00000
    123      -2.5923      2.00000
    124      -2.5394      2.00000
    125      -2.4780      2.00000
    126      -2.4317      2.00000
    127      -2.4004      2.00000
    128      -2.3951      2.00000
    129      -2.3093      2.00000
    130      -2.2696      2.00000
    131      -2.2405      2.00000
    132      -2.2000      2.00000
    133      -2.1946      2.00000
    134      -2.1637      2.00000
    135      -2.1434      2.00000
    136      -2.1198      2.00000
    137      -2.0767      2.00000
    138      -2.0130      2.00000
    139      -1.9752      2.00000
    140      -1.8614      2.00000
    141      -1.8551      2.00000
    142      -1.7265      2.00000
    143      -1.6660      2.00000
    144      -1.6600      2.00000
    145      -1.3644      2.00000
    146      -1.2940      2.00000
    147      -1.2863      2.00000
    148      -1.2701      2.00000
    149      -1.1891      2.00000
    150      -1.1793      2.00000
    151      -1.0921      2.00000
    152      -1.0385      2.00001
    153      -0.9929      2.00010
    154      -0.9046      2.00703
    155      -0.8499      2.03842
    156      -0.8210      2.06380
    157       3.6006      0.00000
    158       3.6709      0.00000
    159       3.7476      0.00000
    160       3.8120      0.00000
    161       3.8449      0.00000
    162       3.8704      0.00000
    163       3.9486      0.00000
    164       3.9850      0.00000
    165       4.0896      0.00000
    166       4.1509      0.00000
    167       4.2179      0.00000
    168       4.3319      0.00000
    169       4.8238      0.00000
    170       5.2871      0.00000
    171       5.2950      0.00000
    172       5.6499      0.00000
    173       6.0302      0.00000
    174       6.0930      0.00000
    175       6.2625      0.00000
    176       6.3026      0.00000
    177       6.5873      0.00000
    178       6.6036      0.00000
    179       6.7466      0.00000
    180       6.8545      0.00000
    181       6.9326      0.00000
    182       7.0519      0.00000
    183       7.1400      0.00000
    184       7.2961      0.00000
    185       7.4432      0.00000
    186       7.5841      0.00000
    187       7.6267      0.00000
    188       7.8737      0.00000
    189       7.9658      0.00000
    190       7.9957      0.00000
    191       8.1636      0.00000
    192       8.1974      0.00000
    193       8.3444      0.00000
    194       8.4211      0.00000
    195       8.4647      0.00000
    196       8.5286      0.00000
    197       8.6293      0.00000
    198       8.7020      0.00000
    199       8.7915      0.00000
    200       8.9029      0.00000
    201       9.0023      0.00000
    202       9.1241      0.00000
    203       9.1621      0.00000
    204       9.2238      0.00000
    205       9.2473      0.00000
    206       9.2981      0.00000
    207       9.3238      0.00000
    208       9.5384      0.00000
    209       9.6531      0.00000
    210       9.7179      0.00000
    211       9.9644      0.00000
    212      10.0217      0.00000
    213      10.0678      0.00000
    214      10.0990      0.00000
    215      10.1429      0.00000
    216      10.1592      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0384      2.00000
      2     -22.0116      2.00000
      3     -21.9331      2.00000
      4     -21.9305      2.00000
      5     -21.8977      2.00000
      6     -21.8905      2.00000
      7     -21.8292      2.00000
      8     -21.8233      2.00000
      9     -21.8063      2.00000
     10     -21.7958      2.00000
     11     -21.7828      2.00000
     12     -21.7707      2.00000
     13     -20.0365      2.00000
     14     -20.0328      2.00000
     15     -20.0322      2.00000
     16     -20.0310      2.00000
     17     -19.8125      2.00000
     18     -19.7779      2.00000
     19     -19.6539      2.00000
     20     -19.6461      2.00000
     21     -19.6357      2.00000
     22     -19.6291      2.00000
     23     -19.5340      2.00000
     24     -19.5309      2.00000
     25     -19.4969      2.00000
     26     -19.4758      2.00000
     27     -19.4714      2.00000
     28     -19.4593      2.00000
     29     -14.4676      2.00000
     30     -14.4659      2.00000
     31     -14.4637      2.00000
     32     -14.4621      2.00000
     33      -9.8451      2.00000
     34      -9.7945      2.00000
     35      -9.7749      2.00000
     36      -9.7063      2.00000
     37      -9.6778      2.00000
     38      -9.6391      2.00000
     39      -9.5740      2.00000
     40      -9.5289      2.00000
     41      -9.4258      2.00000
     42      -9.2931      2.00000
     43      -9.2488      2.00000
     44      -9.2068      2.00000
     45      -8.7068      2.00000
     46      -8.6965      2.00000
     47      -8.5782      2.00000
     48      -8.5751      2.00000
     49      -8.4460      2.00000
     50      -8.4283      2.00000
     51      -8.2638      2.00000
     52      -8.2578      2.00000
     53      -8.2118      2.00000
     54      -8.1840      2.00000
     55      -8.0537      2.00000
     56      -7.9372      2.00000
     57      -7.5533      2.00000
     58      -7.5172      2.00000
     59      -7.4877      2.00000
     60      -7.4609      2.00000
     61      -7.4226      2.00000
     62      -7.3790      2.00000
     63      -7.3585      2.00000
     64      -7.3416      2.00000
     65      -7.1017      2.00000
     66      -7.0999      2.00000
     67      -7.0735      2.00000
     68      -7.0378      2.00000
     69      -6.7310      2.00000
     70      -6.6742      2.00000
     71      -6.6703      2.00000
     72      -6.6212      2.00000
     73      -6.5951      2.00000
     74      -6.5833      2.00000
     75      -6.4889      2.00000
     76      -6.4853      2.00000
     77      -6.3031      2.00000
     78      -6.2998      2.00000
     79      -6.2236      2.00000
     80      -6.2167      2.00000
     81      -6.0012      2.00000
     82      -5.9195      2.00000
     83      -5.7763      2.00000
     84      -5.7507      2.00000
     85      -5.6535      2.00000
     86      -5.5912      2.00000
     87      -5.5789      2.00000
     88      -5.5466      2.00000
     89      -5.5091      2.00000
     90      -5.4600      2.00000
     91      -5.4087      2.00000
     92      -5.3707      2.00000
     93      -5.2119      2.00000
     94      -5.1960      2.00000
     95      -5.0994      2.00000
     96      -5.0971      2.00000
     97      -4.8515      2.00000
     98      -4.8300      2.00000
     99      -4.7702      2.00000
    100      -4.7224      2.00000
    101      -4.6750      2.00000
    102      -4.6618      2.00000
    103      -4.6111      2.00000
    104      -4.5601      2.00000
    105      -4.5472      2.00000
    106      -4.5114      2.00000
    107      -4.4844      2.00000
    108      -4.4482      2.00000
    109      -4.2610      2.00000
    110      -4.2400      2.00000
    111      -4.2054      2.00000
    112      -4.2021      2.00000
    113      -4.1592      2.00000
    114      -4.0603      2.00000
    115      -4.0576      2.00000
    116      -4.0016      2.00000
    117      -3.4906      2.00000
    118      -3.2123      2.00000
    119      -3.0637      2.00000
    120      -2.9917      2.00000
    121      -2.6179      2.00000
    122      -2.6122      2.00000
    123      -2.5430      2.00000
    124      -2.5335      2.00000
    125      -2.4462      2.00000
    126      -2.4227      2.00000
    127      -2.4092      2.00000
    128      -2.3028      2.00000
    129      -2.3015      2.00000
    130      -2.2635      2.00000
    131      -2.2488      2.00000
    132      -2.1940      2.00000
    133      -2.1836      2.00000
    134      -2.1641      2.00000
    135      -2.1171      2.00000
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    137      -2.0174      2.00000
    138      -2.0162      2.00000
    139      -1.9480      2.00000
    140      -1.9215      2.00000
    141      -1.8354      2.00000
    142      -1.8181      2.00000
    143      -1.7754      2.00000
    144      -1.7226      2.00000
    145      -1.4764      2.00000
    146      -1.4476      2.00000
    147      -1.2760      2.00000
    148      -1.2668      2.00000
    149      -1.1795      2.00000
    150      -1.1451      2.00000
    151      -1.0640      2.00000
    152      -1.0274      2.00001
    153      -1.0065      2.00004
    154      -0.8847      2.01436
    155      -0.8629      2.02772
    156      -0.8222      2.06295
    157       3.5484      0.00000
    158       3.5724      0.00000
    159       3.7187      0.00000
    160       3.7552      0.00000
    161       3.7977      0.00000
    162       3.8598      0.00000
    163       3.9223      0.00000
    164       3.9586      0.00000
    165       4.1969      0.00000
    166       4.2032      0.00000
    167       4.2843      0.00000
    168       4.3664      0.00000
    169       4.9112      0.00000
    170       5.3502      0.00000
    171       5.5845      0.00000
    172       5.7694      0.00000
    173       6.0293      0.00000
    174       6.1445      0.00000
    175       6.1574      0.00000
    176       6.3174      0.00000
    177       6.3370      0.00000
    178       6.4105      0.00000
    179       6.5736      0.00000
    180       6.7105      0.00000
    181       6.9495      0.00000
    182       6.9763      0.00000
    183       7.1238      0.00000
    184       7.1970      0.00000
    185       7.6622      0.00000
    186       7.6808      0.00000
    187       7.8123      0.00000
    188       7.9217      0.00000
    189       7.9335      0.00000
    190       8.0559      0.00000
    191       8.0916      0.00000
    192       8.1282      0.00000
    193       8.2231      0.00000
    194       8.2389      0.00000
    195       8.3939      0.00000
    196       8.5071      0.00000
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    198       8.6673      0.00000
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    200       8.8990      0.00000
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    203       9.1808      0.00000
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    206       9.4722      0.00000
    207       9.5548      0.00000
    208       9.6814      0.00000
    209       9.7510      0.00000
    210       9.8042      0.00000
    211       9.8850      0.00000
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    213       9.9905      0.00000
    214      10.0902      0.00000
    215      10.1242      0.00000
    216      10.2180      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0167      2.00000
      2     -21.9937      2.00000
      3     -21.9654      2.00000
      4     -21.9522      2.00000
      5     -21.8771      2.00000
      6     -21.8718      2.00000
      7     -21.8421      2.00000
      8     -21.8329      2.00000
      9     -21.8112      2.00000
     10     -21.7975      2.00000
     11     -21.7810      2.00000
     12     -21.7734      2.00000
     13     -20.0353      2.00000
     14     -20.0335      2.00000
     15     -20.0319      2.00000
     16     -20.0311      2.00000
     17     -19.7778      2.00000
     18     -19.7492      2.00000
     19     -19.6988      2.00000
     20     -19.6822      2.00000
     21     -19.6016      2.00000
     22     -19.5971      2.00000
     23     -19.5467      2.00000
     24     -19.5433      2.00000
     25     -19.5056      2.00000
     26     -19.4938      2.00000
     27     -19.4638      2.00000
     28     -19.4600      2.00000
     29     -14.4665      2.00000
     30     -14.4648      2.00000
     31     -14.4645      2.00000
     32     -14.4628      2.00000
     33      -9.8353      2.00000
     34      -9.8052      2.00000
     35      -9.7557      2.00000
     36      -9.7168      2.00000
     37      -9.6407      2.00000
     38      -9.6282      2.00000
     39      -9.5854      2.00000
     40      -9.5625      2.00000
     41      -9.3894      2.00000
     42      -9.3007      2.00000
     43      -9.2676      2.00000
     44      -9.2235      2.00000
     45      -8.7177      2.00000
     46      -8.7056      2.00000
     47      -8.5845      2.00000
     48      -8.5766      2.00000
     49      -8.4111      2.00000
     50      -8.3593      2.00000
     51      -8.3019      2.00000
     52      -8.2771      2.00000
     53      -8.2105      2.00000
     54      -8.1344      2.00000
     55      -8.1135      2.00000
     56      -7.9863      2.00000
     57      -7.5384      2.00000
     58      -7.5186      2.00000
     59      -7.4916      2.00000
     60      -7.4689      2.00000
     61      -7.3979      2.00000
     62      -7.3753      2.00000
     63      -7.3627      2.00000
     64      -7.3440      2.00000
     65      -7.0974      2.00000
     66      -7.0916      2.00000
     67      -7.0762      2.00000
     68      -7.0479      2.00000
     69      -6.7520      2.00000
     70      -6.6884      2.00000
     71      -6.6776      2.00000
     72      -6.6440      2.00000
     73      -6.5740      2.00000
     74      -6.5545      2.00000
     75      -6.4748      2.00000
     76      -6.4293      2.00000
     77      -6.3179      2.00000
     78      -6.3082      2.00000
     79      -6.2443      2.00000
     80      -6.2013      2.00000
     81      -5.9879      2.00000
     82      -5.9253      2.00000
     83      -5.8098      2.00000
     84      -5.7779      2.00000
     85      -5.6398      2.00000
     86      -5.6079      2.00000
     87      -5.5726      2.00000
     88      -5.5388      2.00000
     89      -5.5028      2.00000
     90      -5.4828      2.00000
     91      -5.4145      2.00000
     92      -5.3632      2.00000
     93      -5.2234      2.00000
     94      -5.1637      2.00000
     95      -5.1186      2.00000
     96      -5.1045      2.00000
     97      -4.8874      2.00000
     98      -4.8287      2.00000
     99      -4.7755      2.00000
    100      -4.7377      2.00000
    101      -4.6954      2.00000
    102      -4.6685      2.00000
    103      -4.6244      2.00000
    104      -4.6122      2.00000
    105      -4.5820      2.00000
    106      -4.5129      2.00000
    107      -4.4616      2.00000
    108      -4.4254      2.00000
    109      -4.2650      2.00000
    110      -4.2476      2.00000
    111      -4.2403      2.00000
    112      -4.2157      2.00000
    113      -4.1145      2.00000
    114      -4.0408      2.00000
    115      -4.0106      2.00000
    116      -3.8810      2.00000
    117      -3.3343      2.00000
    118      -3.1306      2.00000
    119      -2.9348      2.00000
    120      -2.8804      2.00000
    121      -2.8042      2.00000
    122      -2.7639      2.00000
    123      -2.6226      2.00000
    124      -2.5352      2.00000
    125      -2.4784      2.00000
    126      -2.4225      2.00000
    127      -2.3659      2.00000
    128      -2.3319      2.00000
    129      -2.2984      2.00000
    130      -2.2732      2.00000
    131      -2.2431      2.00000
    132      -2.2117      2.00000
    133      -2.1732      2.00000
    134      -2.1130      2.00000
    135      -2.0794      2.00000
    136      -2.0483      2.00000
    137      -2.0127      2.00000
    138      -1.9906      2.00000
    139      -1.9617      2.00000
    140      -1.9296      2.00000
    141      -1.8631      2.00000
    142      -1.8008      2.00000
    143      -1.7542      2.00000
    144      -1.7390      2.00000
    145      -1.4824      2.00000
    146      -1.4482      2.00000
    147      -1.3478      2.00000
    148      -1.2876      2.00000
    149      -1.2336      2.00000
    150      -1.1687      2.00000
    151      -1.1347      2.00000
    152      -1.1046      2.00000
    153      -0.9551      2.00075
    154      -0.8914      2.01142
    155      -0.8301      2.05648
    156      -0.7741      2.03168
    157       3.5938      0.00000
    158       3.6397      0.00000
    159       3.7021      0.00000
    160       3.7573      0.00000
    161       3.8214      0.00000
    162       3.8745      0.00000
    163       3.9043      0.00000
    164       3.9465      0.00000
    165       4.1299      0.00000
    166       4.2101      0.00000
    167       4.2588      0.00000
    168       4.3302      0.00000
    169       5.0683      0.00000
    170       5.4367      0.00000
    171       5.5036      0.00000
    172       5.7130      0.00000
    173       5.8476      0.00000
    174       5.9910      0.00000
    175       6.0473      0.00000
    176       6.1668      0.00000
    177       6.3452      0.00000
    178       6.3974      0.00000
    179       6.4614      0.00000
    180       6.6038      0.00000
    181       7.0557      0.00000
    182       7.1070      0.00000
    183       7.2677      0.00000
    184       7.3410      0.00000
    185       7.6651      0.00000
    186       7.7639      0.00000
    187       7.8537      0.00000
    188       7.9518      0.00000
    189       8.0368      0.00000
    190       8.0703      0.00000
    191       8.1404      0.00000
    192       8.2219      0.00000
    193       8.3421      0.00000
    194       8.3694      0.00000
    195       8.4285      0.00000
    196       8.4790      0.00000
    197       8.6129      0.00000
    198       8.6651      0.00000
    199       8.8269      0.00000
    200       8.9439      0.00000
    201       9.0514      0.00000
    202       9.1143      0.00000
    203       9.1686      0.00000
    204       9.2749      0.00000
    205       9.3036      0.00000
    206       9.4130      0.00000
    207       9.5105      0.00000
    208       9.5727      0.00000
    209       9.6611      0.00000
    210       9.7458      0.00000
    211       9.8157      0.00000
    212       9.9012      0.00000
    213       9.9866      0.00000
    214      10.0342      0.00000
    215      10.1084      0.00000
    216      10.1509      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0425      2.00000
      2     -22.0042      2.00000
      3     -21.9823      2.00000
      4     -21.9600      2.00000
      5     -21.8550      2.00000
      6     -21.8505      2.00000
      7     -21.8348      2.00000
      8     -21.8285      2.00000
      9     -21.8060      2.00000
     10     -21.7956      2.00000
     11     -21.7782      2.00000
     12     -21.7679      2.00000
     13     -20.0388      2.00000
     14     -20.0342      2.00000
     15     -20.0332      2.00000
     16     -20.0315      2.00000
     17     -19.8029      2.00000
     18     -19.7595      2.00000
     19     -19.7123      2.00000
     20     -19.6902      2.00000
     21     -19.5760      2.00000
     22     -19.5580      2.00000
     23     -19.5491      2.00000
     24     -19.5413      2.00000
     25     -19.5131      2.00000
     26     -19.4846      2.00000
     27     -19.4721      2.00000
     28     -19.4625      2.00000
     29     -14.4677      2.00000
     30     -14.4658      2.00000
     31     -14.4639      2.00000
     32     -14.4620      2.00000
     33      -9.9208      2.00000
     34      -9.8910      2.00000
     35      -9.8397      2.00000
     36      -9.8103      2.00000
     37      -9.7229      2.00000
     38      -9.6580      2.00000
     39      -9.6456      2.00000
     40      -9.6185      2.00000
     41      -9.2427      2.00000
     42      -9.1846      2.00000
     43      -9.0592      2.00000
     44      -9.0265      2.00000
     45      -8.6116      2.00000
     46      -8.6028      2.00000
     47      -8.5885      2.00000
     48      -8.5780      2.00000
     49      -8.4778      2.00000
     50      -8.4172      2.00000
     51      -8.3001      2.00000
     52      -8.2585      2.00000
     53      -8.2426      2.00000
     54      -8.1910      2.00000
     55      -8.1104      2.00000
     56      -7.9642      2.00000
     57      -7.5906      2.00000
     58      -7.5271      2.00000
     59      -7.4513      2.00000
     60      -7.4182      2.00000
     61      -7.4169      2.00000
     62      -7.3905      2.00000
     63      -7.3856      2.00000
     64      -7.3540      2.00000
     65      -7.1431      2.00000
     66      -7.1301      2.00000
     67      -7.0805      2.00000
     68      -7.0577      2.00000
     69      -6.7837      2.00000
     70      -6.7299      2.00000
     71      -6.6832      2.00000
     72      -6.6363      2.00000
     73      -6.5880      2.00000
     74      -6.5624      2.00000
     75      -6.4214      2.00000
     76      -6.3933      2.00000
     77      -6.3051      2.00000
     78      -6.2454      2.00000
     79      -6.2111      2.00000
     80      -6.1372      2.00000
     81      -5.9814      2.00000
     82      -5.8481      2.00000
     83      -5.8418      2.00000
     84      -5.7260      2.00000
     85      -5.6897      2.00000
     86      -5.6153      2.00000
     87      -5.5820      2.00000
     88      -5.5561      2.00000
     89      -5.5063      2.00000
     90      -5.4898      2.00000
     91      -5.4273      2.00000
     92      -5.4145      2.00000
     93      -5.1940      2.00000
     94      -5.1607      2.00000
     95      -5.1479      2.00000
     96      -5.0739      2.00000
     97      -4.8636      2.00000
     98      -4.8109      2.00000
     99      -4.7849      2.00000
    100      -4.6891      2.00000
    101      -4.6784      2.00000
    102      -4.6258      2.00000
    103      -4.6231      2.00000
    104      -4.5675      2.00000
    105      -4.5640      2.00000
    106      -4.5106      2.00000
    107      -4.4941      2.00000
    108      -4.4365      2.00000
    109      -4.2498      2.00000
    110      -4.2284      2.00000
    111      -4.1591      2.00000
    112      -4.1428      2.00000
    113      -4.1028      2.00000
    114      -4.0440      2.00000
    115      -4.0234      2.00000
    116      -3.9778      2.00000
    117      -3.6305      2.00000
    118      -3.2881      2.00000
    119      -3.2715      2.00000
    120      -3.1067      2.00000
    121      -2.6449      2.00000
    122      -2.6417      2.00000
    123      -2.5914      2.00000
    124      -2.5402      2.00000
    125      -2.4784      2.00000
    126      -2.4325      2.00000
    127      -2.3995      2.00000
    128      -2.3954      2.00000
    129      -2.3095      2.00000
    130      -2.2699      2.00000
    131      -2.2405      2.00000
    132      -2.2001      2.00000
    133      -2.1929      2.00000
    134      -2.1647      2.00000
    135      -2.1442      2.00000
    136      -2.1189      2.00000
    137      -2.0765      2.00000
    138      -2.0122      2.00000
    139      -1.9754      2.00000
    140      -1.8604      2.00000
    141      -1.8561      2.00000
    142      -1.7281      2.00000
    143      -1.6651      2.00000
    144      -1.6595      2.00000
    145      -1.3647      2.00000
    146      -1.2943      2.00000
    147      -1.2852      2.00000
    148      -1.2714      2.00000
    149      -1.1882      2.00000
    150      -1.1797      2.00000
    151      -1.0920      2.00000
    152      -1.0393      2.00001
    153      -0.9926      2.00010
    154      -0.9041      2.00718
    155      -0.8501      2.03826
    156      -0.8212      2.06371
    157       3.6005      0.00000
    158       3.6710      0.00000
    159       3.7482      0.00000
    160       3.8127      0.00000
    161       3.8430      0.00000
    162       3.8706      0.00000
    163       3.9489      0.00000
    164       3.9846      0.00000
    165       4.0911      0.00000
    166       4.1507      0.00000
    167       4.2173      0.00000
    168       4.3320      0.00000
    169       4.8235      0.00000
    170       5.2871      0.00000
    171       5.2951      0.00000
    172       5.6501      0.00000
    173       6.0303      0.00000
    174       6.0924      0.00000
    175       6.2624      0.00000
    176       6.3030      0.00000
    177       6.5865      0.00000
    178       6.6041      0.00000
    179       6.7473      0.00000
    180       6.8539      0.00000
    181       6.9328      0.00000
    182       7.0524      0.00000
    183       7.1400      0.00000
    184       7.2961      0.00000
    185       7.4429      0.00000
    186       7.5843      0.00000
    187       7.6273      0.00000
    188       7.8720      0.00000
    189       7.9660      0.00000
    190       7.9957      0.00000
    191       8.1633      0.00000
    192       8.1971      0.00000
    193       8.3459      0.00000
    194       8.4211      0.00000
    195       8.4660      0.00000
    196       8.5277      0.00000
    197       8.6289      0.00000
    198       8.7017      0.00000
    199       8.7923      0.00000
    200       8.9028      0.00000
    201       9.0013      0.00000
    202       9.1241      0.00000
    203       9.1621      0.00000
    204       9.2241      0.00000
    205       9.2469      0.00000
    206       9.2973      0.00000
    207       9.3240      0.00000
    208       9.5390      0.00000
    209       9.6532      0.00000
    210       9.7187      0.00000
    211       9.9643      0.00000
    212      10.0205      0.00000
    213      10.0679      0.00000
    214      10.0989      0.00000
    215      10.1437      0.00000
    216      10.1596      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0165      2.00000
      2     -21.9935      2.00000
      3     -21.9659      2.00000
      4     -21.9524      2.00000
      5     -21.8756      2.00000
      6     -21.8738      2.00000
      7     -21.8390      2.00000
      8     -21.8344      2.00000
      9     -21.8109      2.00000
     10     -21.7987      2.00000
     11     -21.7821      2.00000
     12     -21.7722      2.00000
     13     -20.0354      2.00000
     14     -20.0333      2.00000
     15     -20.0320      2.00000
     16     -20.0312      2.00000
     17     -19.7774      2.00000
     18     -19.7490      2.00000
     19     -19.6997      2.00000
     20     -19.6825      2.00000
     21     -19.6010      2.00000
     22     -19.5973      2.00000
     23     -19.5452      2.00000
     24     -19.5437      2.00000
     25     -19.5026      2.00000
     26     -19.4973      2.00000
     27     -19.4680      2.00000
     28     -19.4560      2.00000
     29     -14.4665      2.00000
     30     -14.4650      2.00000
     31     -14.4644      2.00000
     32     -14.4628      2.00000
     33      -9.8353      2.00000
     34      -9.8054      2.00000
     35      -9.7560      2.00000
     36      -9.7155      2.00000
     37      -9.6431      2.00000
     38      -9.6272      2.00000
     39      -9.5859      2.00000
     40      -9.5612      2.00000
     41      -9.3893      2.00000
     42      -9.3027      2.00000
     43      -9.2660      2.00000
     44      -9.2232      2.00000
     45      -8.7169      2.00000
     46      -8.7063      2.00000
     47      -8.5850      2.00000
     48      -8.5762      2.00000
     49      -8.4113      2.00000
     50      -8.3602      2.00000
     51      -8.3023      2.00000
     52      -8.2768      2.00000
     53      -8.2105      2.00000
     54      -8.1347      2.00000
     55      -8.1131      2.00000
     56      -7.9863      2.00000
     57      -7.5369      2.00000
     58      -7.5187      2.00000
     59      -7.4923      2.00000
     60      -7.4687      2.00000
     61      -7.3983      2.00000
     62      -7.3752      2.00000
     63      -7.3624      2.00000
     64      -7.3440      2.00000
     65      -7.0977      2.00000
     66      -7.0910      2.00000
     67      -7.0773      2.00000
     68      -7.0475      2.00000
     69      -6.7519      2.00000
     70      -6.6884      2.00000
     71      -6.6770      2.00000
     72      -6.6431      2.00000
     73      -6.5740      2.00000
     74      -6.5544      2.00000
     75      -6.4759      2.00000
     76      -6.4287      2.00000
     77      -6.3215      2.00000
     78      -6.3089      2.00000
     79      -6.2436      2.00000
     80      -6.1984      2.00000
     81      -5.9873      2.00000
     82      -5.9260      2.00000
     83      -5.8100      2.00000
     84      -5.7779      2.00000
     85      -5.6407      2.00000
     86      -5.6076      2.00000
     87      -5.5720      2.00000
     88      -5.5383      2.00000
     89      -5.5020      2.00000
     90      -5.4841      2.00000
     91      -5.4152      2.00000
     92      -5.3623      2.00000
     93      -5.2230      2.00000
     94      -5.1639      2.00000
     95      -5.1188      2.00000
     96      -5.1041      2.00000
     97      -4.8876      2.00000
     98      -4.8291      2.00000
     99      -4.7753      2.00000
    100      -4.7376      2.00000
    101      -4.6963      2.00000
    102      -4.6683      2.00000
    103      -4.6244      2.00000
    104      -4.6120      2.00000
    105      -4.5829      2.00000
    106      -4.5123      2.00000
    107      -4.4619      2.00000
    108      -4.4249      2.00000
    109      -4.2652      2.00000
    110      -4.2474      2.00000
    111      -4.2398      2.00000
    112      -4.2159      2.00000
    113      -4.1147      2.00000
    114      -4.0401      2.00000
    115      -4.0106      2.00000
    116      -3.8815      2.00000
    117      -3.3342      2.00000
    118      -3.1307      2.00000
    119      -2.9366      2.00000
    120      -2.8818      2.00000
    121      -2.8033      2.00000
    122      -2.7622      2.00000
    123      -2.6216      2.00000
    124      -2.5366      2.00000
    125      -2.4782      2.00000
    126      -2.4227      2.00000
    127      -2.3657      2.00000
    128      -2.3332      2.00000
    129      -2.2973      2.00000
    130      -2.2728      2.00000
    131      -2.2429      2.00000
    132      -2.2109      2.00000
    133      -2.1737      2.00000
    134      -2.1126      2.00000
    135      -2.0772      2.00000
    136      -2.0482      2.00000
    137      -2.0130      2.00000
    138      -1.9914      2.00000
    139      -1.9608      2.00000
    140      -1.9283      2.00000
    141      -1.8618      2.00000
    142      -1.8018      2.00000
    143      -1.7569      2.00000
    144      -1.7393      2.00000
    145      -1.4828      2.00000
    146      -1.4480      2.00000
    147      -1.3483      2.00000
    148      -1.2882      2.00000
    149      -1.2334      2.00000
    150      -1.1695      2.00000
    151      -1.1336      2.00000
    152      -1.1056      2.00000
    153      -0.9555      2.00074
    154      -0.8911      2.01153
    155      -0.8298      2.05675
    156      -0.7733      2.02906
    157       3.5956      0.00000
    158       3.6387      0.00000
    159       3.6982      0.00000
    160       3.7585      0.00000
    161       3.8256      0.00000
    162       3.8725      0.00000
    163       3.9040      0.00000
    164       3.9466      0.00000
    165       4.1291      0.00000
    166       4.2123      0.00000
    167       4.2575      0.00000
    168       4.3300      0.00000
    169       5.0687      0.00000
    170       5.4356      0.00000
    171       5.5042      0.00000
    172       5.7121      0.00000
    173       5.8476      0.00000
    174       5.9922      0.00000
    175       6.0469      0.00000
    176       6.1659      0.00000
    177       6.3464      0.00000
    178       6.3969      0.00000
    179       6.4610      0.00000
    180       6.6046      0.00000
    181       7.0565      0.00000
    182       7.1063      0.00000
    183       7.2683      0.00000
    184       7.3408      0.00000
    185       7.6648      0.00000
    186       7.7635      0.00000
    187       7.8529      0.00000
    188       7.9518      0.00000
    189       8.0364      0.00000
    190       8.0706      0.00000
    191       8.1411      0.00000
    192       8.2210      0.00000
    193       8.3414      0.00000
    194       8.3703      0.00000
    195       8.4290      0.00000
    196       8.4789      0.00000
    197       8.6127      0.00000
    198       8.6657      0.00000
    199       8.8267      0.00000
    200       8.9433      0.00000
    201       9.0520      0.00000
    202       9.1146      0.00000
    203       9.1686      0.00000
    204       9.2750      0.00000
    205       9.3037      0.00000
    206       9.4126      0.00000
    207       9.5106      0.00000
    208       9.5724      0.00000
    209       9.6621      0.00000
    210       9.7460      0.00000
    211       9.8155      0.00000
    212       9.8994      0.00000
    213       9.9861      0.00000
    214      10.0336      0.00000
    215      10.1098      0.00000
    216      10.1522      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0384      2.00000
      2     -22.0116      2.00000
      3     -21.9331      2.00000
      4     -21.9304      2.00000
      5     -21.8983      2.00000
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     11     -21.7853      2.00000
     12     -21.7691      2.00000
     13     -20.0365      2.00000
     14     -20.0328      2.00000
     15     -20.0323      2.00000
     16     -20.0309      2.00000
     17     -19.8125      2.00000
     18     -19.7779      2.00000
     19     -19.6541      2.00000
     20     -19.6460      2.00000
     21     -19.6357      2.00000
     22     -19.6290      2.00000
     23     -19.5343      2.00000
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     27     -19.4714      2.00000
     28     -19.4593      2.00000
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     30     -14.4659      2.00000
     31     -14.4637      2.00000
     32     -14.4621      2.00000
     33      -9.8452      2.00000
     34      -9.7946      2.00000
     35      -9.7748      2.00000
     36      -9.7057      2.00000
     37      -9.6780      2.00000
     38      -9.6391      2.00000
     39      -9.5751      2.00000
     40      -9.5285      2.00000
     41      -9.4245      2.00000
     42      -9.2949      2.00000
     43      -9.2493      2.00000
     44      -9.2055      2.00000
     45      -8.7071      2.00000
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     50      -8.4288      2.00000
     51      -8.2639      2.00000
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     53      -8.2119      2.00000
     54      -8.1837      2.00000
     55      -8.0535      2.00000
     56      -7.9373      2.00000
     57      -7.5531      2.00000
     58      -7.5173      2.00000
     59      -7.4881      2.00000
     60      -7.4610      2.00000
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     62      -7.3788      2.00000
     63      -7.3581      2.00000
     64      -7.3418      2.00000
     65      -7.1021      2.00000
     66      -7.0998      2.00000
     67      -7.0729      2.00000
     68      -7.0381      2.00000
     69      -6.7314      2.00000
     70      -6.6746      2.00000
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    117      -3.4906      2.00000
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    120      -2.9915      2.00000
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    123      -2.5435      2.00000
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    127      -2.4092      2.00000
    128      -2.3028      2.00000
    129      -2.3019      2.00000
    130      -2.2630      2.00000
    131      -2.2495      2.00000
    132      -2.1932      2.00000
    133      -2.1837      2.00000
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    135      -2.1168      2.00000
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    139      -1.9461      2.00000
    140      -1.9211      2.00000
    141      -1.8374      2.00000
    142      -1.8184      2.00000
    143      -1.7748      2.00000
    144      -1.7227      2.00000
    145      -1.4773      2.00000
    146      -1.4474      2.00000
    147      -1.2752      2.00000
    148      -1.2671      2.00000
    149      -1.1787      2.00000
    150      -1.1452      2.00000
    151      -1.0637      2.00000
    152      -1.0280      2.00001
    153      -1.0068      2.00004
    154      -0.8849      2.01425
    155      -0.8630      2.02762
    156      -0.8218      2.06323
    157       3.5479      0.00000
    158       3.5730      0.00000
    159       3.7172      0.00000
    160       3.7574      0.00000
    161       3.7988      0.00000
    162       3.8576      0.00000
    163       3.9228      0.00000
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    165       4.1903      0.00000
    166       4.2063      0.00000
    167       4.2894      0.00000
    168       4.3644      0.00000
    169       4.9114      0.00000
    170       5.3499      0.00000
    171       5.5842      0.00000
    172       5.7693      0.00000
    173       6.0295      0.00000
    174       6.1447      0.00000
    175       6.1577      0.00000
    176       6.3182      0.00000
    177       6.3364      0.00000
    178       6.4105      0.00000
    179       6.5733      0.00000
    180       6.7103      0.00000
    181       6.9491      0.00000
    182       6.9765      0.00000
    183       7.1240      0.00000
    184       7.1970      0.00000
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    213       9.9914      0.00000
    214      10.0892      0.00000
    215      10.1250      0.00000
    216      10.2175      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0164      2.00000
      2     -21.9935      2.00000
      3     -21.9659      2.00000
      4     -21.9524      2.00000
      5     -21.8773      2.00000
      6     -21.8720      2.00000
      7     -21.8416      2.00000
      8     -21.8316      2.00000
      9     -21.8088      2.00000
     10     -21.8007      2.00000
     11     -21.7840      2.00000
     12     -21.7706      2.00000
     13     -20.0353      2.00000
     14     -20.0334      2.00000
     15     -20.0321      2.00000
     16     -20.0310      2.00000
     17     -19.7775      2.00000
     18     -19.7490      2.00000
     19     -19.6997      2.00000
     20     -19.6826      2.00000
     21     -19.6012      2.00000
     22     -19.5970      2.00000
     23     -19.5461      2.00000
     24     -19.5428      2.00000
     25     -19.5023      2.00000
     26     -19.4976      2.00000
     27     -19.4681      2.00000
     28     -19.4559      2.00000
     29     -14.4665      2.00000
     30     -14.4648      2.00000
     31     -14.4645      2.00000
     32     -14.4628      2.00000
     33      -9.8353      2.00000
     34      -9.8053      2.00000
     35      -9.7565      2.00000
     36      -9.7155      2.00000
     37      -9.6408      2.00000
     38      -9.6272      2.00000
     39      -9.5881      2.00000
     40      -9.5614      2.00000
     41      -9.3871      2.00000
     42      -9.3048      2.00000
     43      -9.2671      2.00000
     44      -9.2216      2.00000
     45      -8.7174      2.00000
     46      -8.7062      2.00000
     47      -8.5844      2.00000
     48      -8.5762      2.00000
     49      -8.4121      2.00000
     50      -8.3586      2.00000
     51      -8.3025      2.00000
     52      -8.2770      2.00000
     53      -8.2110      2.00000
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     55      -8.1130      2.00000
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     57      -7.5367      2.00000
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     59      -7.4922      2.00000
     60      -7.4689      2.00000
     61      -7.3983      2.00000
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     63      -7.3619      2.00000
     64      -7.3445      2.00000
     65      -7.0986      2.00000
     66      -7.0906      2.00000
     67      -7.0761      2.00000
     68      -7.0481      2.00000
     69      -6.7518      2.00000
     70      -6.6882      2.00000
     71      -6.6763      2.00000
     72      -6.6440      2.00000
     73      -6.5740      2.00000
     74      -6.5547      2.00000
     75      -6.4750      2.00000
     76      -6.4296      2.00000
     77      -6.3221      2.00000
     78      -6.3079      2.00000
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     80      -6.1993      2.00000
     81      -5.9869      2.00000
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     84      -5.7777      2.00000
     85      -5.6403      2.00000
     86      -5.6081      2.00000
     87      -5.5731      2.00000
     88      -5.5384      2.00000
     89      -5.5010      2.00000
     90      -5.4820      2.00000
     91      -5.4154      2.00000
     92      -5.3640      2.00000
     93      -5.2236      2.00000
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     95      -5.1180      2.00000
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     97      -4.8874      2.00000
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     99      -4.7757      2.00000
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    157       3.5950      0.00000
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    211       9.8152      0.00000
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    213       9.9877      0.00000
    214      10.0335      0.00000
    215      10.1081      0.00000
    216      10.1509      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0167      2.00000
      2     -21.9936      2.00000
      3     -21.9654      2.00000
      4     -21.9522      2.00000
      5     -21.8758      2.00000
      6     -21.8739      2.00000
      7     -21.8405      2.00000
      8     -21.8334      2.00000
      9     -21.8103      2.00000
     10     -21.7987      2.00000
     11     -21.7824      2.00000
     12     -21.7721      2.00000
     13     -20.0354      2.00000
     14     -20.0333      2.00000
     15     -20.0320      2.00000
     16     -20.0311      2.00000
     17     -19.7779      2.00000
     18     -19.7492      2.00000
     19     -19.6988      2.00000
     20     -19.6821      2.00000
     21     -19.6014      2.00000
     22     -19.5974      2.00000
     23     -19.5461      2.00000
     24     -19.5436      2.00000
     25     -19.5057      2.00000
     26     -19.4940      2.00000
     27     -19.4637      2.00000
     28     -19.4599      2.00000
     29     -14.4665      2.00000
     30     -14.4649      2.00000
     31     -14.4644      2.00000
     32     -14.4628      2.00000
     33      -9.8352      2.00000
     34      -9.8054      2.00000
     35      -9.7560      2.00000
     36      -9.7157      2.00000
     37      -9.6424      2.00000
     38      -9.6269      2.00000
     39      -9.5875      2.00000
     40      -9.5611      2.00000
     41      -9.3872      2.00000
     42      -9.3021      2.00000
     43      -9.2703      2.00000
     44      -9.2212      2.00000
     45      -8.7178      2.00000
     46      -8.7058      2.00000
     47      -8.5845      2.00000
     48      -8.5765      2.00000
     49      -8.4107      2.00000
     50      -8.3597      2.00000
     51      -8.3023      2.00000
     52      -8.2768      2.00000
     53      -8.2100      2.00000
     54      -8.1349      2.00000
     55      -8.1131      2.00000
     56      -7.9865      2.00000
     57      -7.5384      2.00000
     58      -7.5190      2.00000
     59      -7.4920      2.00000
     60      -7.4682      2.00000
     61      -7.3983      2.00000
     62      -7.3749      2.00000
     63      -7.3629      2.00000
     64      -7.3436      2.00000
     65      -7.0982      2.00000
     66      -7.0912      2.00000
     67      -7.0756      2.00000
     68      -7.0482      2.00000
     69      -6.7522      2.00000
     70      -6.6882      2.00000
     71      -6.6769      2.00000
     72      -6.6451      2.00000
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     75      -6.4751      2.00000
     76      -6.4293      2.00000
     77      -6.3216      2.00000
     78      -6.3050      2.00000
     79      -6.2437      2.00000
     80      -6.2017      2.00000
     81      -5.9878      2.00000
     82      -5.9250      2.00000
     83      -5.8104      2.00000
     84      -5.7777      2.00000
     85      -5.6404      2.00000
     86      -5.6068      2.00000
     87      -5.5733      2.00000
     88      -5.5393      2.00000
     89      -5.5013      2.00000
     90      -5.4823      2.00000
     91      -5.4155      2.00000
     92      -5.3637      2.00000
     93      -5.2231      2.00000
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     95      -5.1187      2.00000
     96      -5.1042      2.00000
     97      -4.8873      2.00000
     98      -4.8291      2.00000
     99      -4.7751      2.00000
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    156      -0.7741      2.03173
    157       3.5929      0.00000
    158       3.6405      0.00000
    159       3.7014      0.00000
    160       3.7587      0.00000
    161       3.8214      0.00000
    162       3.8760      0.00000
    163       3.9041      0.00000
    164       3.9449      0.00000
    165       4.1256      0.00000
    166       4.2134      0.00000
    167       4.2618      0.00000
    168       4.3279      0.00000
    169       5.0682      0.00000
    170       5.4365      0.00000
    171       5.5034      0.00000
    172       5.7133      0.00000
    173       5.8478      0.00000
    174       5.9907      0.00000
    175       6.0477      0.00000
    176       6.1666      0.00000
    177       6.3455      0.00000
    178       6.3971      0.00000
    179       6.4617      0.00000
    180       6.6040      0.00000
    181       7.0560      0.00000
    182       7.1055      0.00000
    183       7.2694      0.00000
    184       7.3401      0.00000
    185       7.6657      0.00000
    186       7.7637      0.00000
    187       7.8536      0.00000
    188       7.9511      0.00000
    189       8.0381      0.00000
    190       8.0690      0.00000
    191       8.1408      0.00000
    192       8.2215      0.00000
    193       8.3414      0.00000
    194       8.3696      0.00000
    195       8.4283      0.00000
    196       8.4800      0.00000
    197       8.6135      0.00000
    198       8.6652      0.00000
    199       8.8265      0.00000
    200       8.9439      0.00000
    201       9.0518      0.00000
    202       9.1141      0.00000
    203       9.1682      0.00000
    204       9.2758      0.00000
    205       9.3039      0.00000
    206       9.4123      0.00000
    207       9.5107      0.00000
    208       9.5716      0.00000
    209       9.6620      0.00000
    210       9.7463      0.00000
    211       9.8144      0.00000
    212       9.8995      0.00000
    213       9.9874      0.00000
    214      10.0333      0.00000
    215      10.1077      0.00000
    216      10.1515      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.841   0.100   0.037   0.030  -0.126  -0.047  -0.038
-15.841  19.379  -0.128  -0.047  -0.039   0.161   0.060   0.049
  0.100  -0.128  -9.510  -0.017  -0.070  11.623   0.023   0.093
  0.037  -0.047  -0.017  -9.409  -0.030   0.023  11.489   0.040
  0.030  -0.039  -0.070  -0.030  -9.405   0.093   0.040  11.482
 -0.126   0.161  11.623   0.023   0.093 -14.096  -0.030  -0.125
 -0.047   0.060   0.023  11.489   0.040  -0.030 -13.916  -0.055
 -0.038   0.049   0.093   0.040  11.482  -0.125  -0.055 -13.906
 total augmentation occupancy for first ion, spin component:           1
  2.761   0.469  -0.419  -0.140  -0.160  -0.184  -0.062  -0.068
  0.469   0.155  -0.365  -0.130  -0.123  -0.095  -0.033  -0.034
 -0.419  -0.365   2.460   0.166   0.183   0.432   0.060   0.120
 -0.140  -0.130   0.166   2.024  -0.016   0.060   0.216   0.028
 -0.160  -0.123   0.183  -0.016   2.196   0.120   0.029   0.253
 -0.184  -0.095   0.432   0.060   0.120   0.094   0.018   0.033
 -0.062  -0.033   0.060   0.216   0.029   0.018   0.031   0.007
 -0.068  -0.034   0.120   0.028   0.253   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.559   0.000   5.131
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.553   0.000   5.123
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.132
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.704   0.000   2.578
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.631   0.045   0.000   0.676
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.946 131.259  39.663 249.868

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.54: real time    7.54
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.57476 -2965.75869 -3818.19935    -0.47891     0.55468    -0.54610
  Hartree  3196.31542  3660.89792  3275.12443     0.08963     0.12059    -0.16455
  E(xc)   -1437.39123 -1434.99204 -1436.86577    -0.00027     0.00052    -0.00048
  Local   -3194.29158 -4499.34086 -3310.25490     0.17560    -0.58529     0.63121
  n-local  -948.33500  -979.38281  -965.26738     0.00333    -0.00632     0.00408
  augment   313.69452   319.29714   317.85176     0.00665    -0.00435     0.00531
  Kinetic  5261.19796  5254.21815  5293.21448     0.11819    -0.08416     0.06921
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.80909     0.13256     0.79702    -0.08579    -0.00432    -0.00133
  in kB       1.69640     0.27793     1.67110    -0.17987    -0.00905    -0.00279
  external pressure =        1.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.904E+02 -.115E+03   -.887E+02 0.130E+03 0.130E+03   -.118E+02 -.396E+02 -.148E+02   -.343E-03 0.931E-03 -.365E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.797E-03 0.702E-04 0.284E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.139E-03 -.399E-04 -.331E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.875E-04 -.165E-03 0.307E-02
   0.828E+02 -.988E+02 -.106E+03   -.122E+03 0.914E+02 0.118E+03   0.390E+02 0.738E+01 -.121E+02   0.495E-04 0.643E-03 -.356E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.139E-03 0.301E-03 0.278E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.746E+01 -.117E+02   -.531E-03 0.484E-05 -.343E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.320E-03 -.288E-03 0.333E-02
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.968E-04 -.683E-04 -.197E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.175E-03 0.402E-03 0.240E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.374E-03 -.101E-03 -.193E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.677E-04 -.422E-03 0.237E-02
   -.641E+02 -.752E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.629E-03 0.377E-03 -.246E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.350E-04 -.289E-04 0.199E-02
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.547E-03 -.260E-04 -.185E-02
   0.641E+02 -.752E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.649E-03 0.171E-03 0.251E-02
   -.819E+02 -.160E+03 -.487E+01   0.912E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.336E-03 -.741E-04 -.322E-02
   0.819E+02 0.160E+03 -.478E+01   -.913E+02 -.183E+03 -.288E+02   0.931E+01 0.228E+02 0.335E+02   -.506E-04 -.166E-03 0.315E-02
   -.820E+02 0.160E+03 -.487E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.227E-03 0.173E-03 -.308E-02
   0.820E+02 -.160E+03 -.480E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.359E-04 -.174E-03 0.281E-02
   0.997E+01 -.161E+03 0.416E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.339E+02   0.891E-04 -.272E-03 0.620E-03
   -.101E+02 0.161E+03 0.420E+01   0.199E+02 -.185E+03 0.297E+02   -.984E+01 0.245E+02 -.338E+02   -.858E-03 -.567E-03 -.387E-04
   0.994E+01 0.161E+03 0.416E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   -.107E-03 0.325E-03 0.695E-03
   -.988E+01 -.161E+03 0.416E+01   0.197E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   0.682E-03 0.208E-03 -.233E-04
   -.580E+02 0.802E+02 0.429E+02   0.624E+02 -.850E+02 -.468E+02   -.442E+01 0.496E+01 0.408E+01   -.140E-03 0.401E-03 -.584E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.195E-03 -.709E-05 0.200E-02
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.449E+02   -.439E+01 -.493E+01 0.395E+01   -.155E-03 0.185E-03 -.215E-02
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.313E-03 0.614E-04 0.217E-02
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.301E+01 0.343E+01 -.637E+01   0.868E-04 -.510E-04 -.157E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.984E+02   -.300E+01 -.343E+01 -.637E+01   -.239E-03 -.541E-04 0.157E-02
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.301E+01 -.343E+01 -.637E+01   -.356E-03 0.180E-03 -.135E-02
   -.425E+02 0.388E+02 -.920E+02   0.455E+02 -.422E+02 0.984E+02   -.300E+01 0.343E+01 -.636E+01   0.134E-03 0.435E-04 0.182E-02
   -.270E+02 0.110E+03 -.467E+01   0.273E+02 -.118E+03 0.452E+01   -.290E+00 0.777E+01 0.151E+00   0.971E-05 0.786E-04 -.111E-02
   0.270E+02 -.110E+03 -.464E+01   -.273E+02 0.118E+03 0.449E+01   0.290E+00 -.777E+01 0.151E+00   -.279E-03 0.310E-04 0.148E-02
   -.271E+02 -.110E+03 -.467E+01   0.274E+02 0.118E+03 0.452E+01   -.289E+00 -.777E+01 0.151E+00   -.120E-03 -.731E-04 -.101E-02
   0.271E+02 0.110E+03 -.466E+01   -.274E+02 -.118E+03 0.451E+01   0.289E+00 0.777E+01 0.151E+00   0.781E-04 -.105E-03 0.116E-02
   -.329E+02 0.363E+02 0.223E+02   0.361E+02 -.401E+02 -.253E+02   -.320E+01 0.378E+01 0.292E+01   -.156E-03 0.246E-03 -.988E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.277E-04 -.188E-04 0.464E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   -.961E-06 0.499E-05 -.459E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.665E-04 0.440E-04 0.491E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.105E-03 -.367E-04 -.615E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.504E+02   -.222E+01 -.247E+01 -.466E+01   -.920E-04 -.203E-04 0.537E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.942E-04 0.299E-04 -.538E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.504E+02   -.222E+01 0.247E+01 -.466E+01   0.951E-04 0.201E-04 0.632E-03
   -.708E+01 0.548E+02 -.739E+00   0.739E+01 -.605E+02 0.642E+00   -.312E+00 0.569E+01 0.946E-01   0.591E-04 0.427E-04 -.284E-03
   0.709E+01 -.548E+02 -.738E+00   -.740E+01 0.605E+02 0.640E+00   0.312E+00 -.569E+01 0.947E-01   -.620E-04 -.205E-04 0.348E-03
   -.710E+01 -.548E+02 -.738E+00   0.742E+01 0.605E+02 0.640E+00   -.312E+00 -.569E+01 0.945E-01   -.913E-04 -.243E-04 -.293E-03
   0.709E+01 0.548E+02 -.741E+00   -.741E+01 -.605E+02 0.643E+00   0.312E+00 0.569E+01 0.947E-01   0.125E-04 0.182E-04 0.281E-03
   -.117E+02 -.278E+02 0.234E+02   0.123E+02 0.337E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.913E-04 0.193E-04 -.494E-03
   0.117E+02 0.278E+02 0.234E+02   -.123E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.298E-04 0.375E-04 0.453E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.139E-04 0.184E-05 -.502E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.180E-04 0.373E-04 0.556E-03
   0.357E+01 0.244E+02 0.305E+02   -.284E+01 -.290E+02 -.353E+02   -.729E+00 0.464E+01 0.479E+01   0.189E-04 -.483E-04 -.683E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.310E-04 -.250E-04 0.496E-03
   0.361E+01 -.244E+02 0.305E+02   -.289E+01 0.290E+02 -.352E+02   -.728E+00 -.464E+01 0.479E+01   -.337E-05 -.313E-04 -.599E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.550E-04 0.395E-04 0.574E-03
   -.389E+02 0.812E+00 -.191E+02   0.436E+02 -.180E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.497E-04 0.815E-04 -.120E-03
   0.389E+02 -.803E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.769E-05 -.263E-04 0.122E-03
   -.389E+02 -.803E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.185E-04 -.550E-05 -.141E-03
   0.389E+02 0.811E+00 -.191E+02   -.436E+02 -.180E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.552E-04 0.116E-03 0.292E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.718E-04 0.502E-04 0.171E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.427E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.273E-03 -.304E-04 0.135E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.312E-04 -.910E-04 0.750E-05
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.205E-03 0.301E-04 0.111E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.659E-04 -.292E-04 0.501E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.181E-03 -.576E-04 0.114E-05
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.111E-03 -.246E-04 0.115E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.122E-03 0.571E-04 0.318E-04
   -.512E+02 0.402E+00 0.464E+02   0.561E+02 0.542E-01 -.493E+02   -.495E+01 -.463E+00 0.294E+01   0.204E-03 0.104E-03 -.189E-02
   0.511E+02 -.356E+00 0.464E+02   -.561E+02 -.104E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.331E-03 -.328E-04 0.170E-02
   -.511E+02 -.370E+00 0.463E+02   0.560E+02 -.903E-01 -.493E+02   -.495E+01 0.466E+00 0.294E+01   0.299E-03 -.107E-03 -.195E-02
   0.511E+02 0.369E+00 0.464E+02   -.560E+02 0.907E-01 -.493E+02   0.495E+01 -.465E+00 0.294E+01   0.340E-05 0.274E-03 0.203E-02
   0.140E+03 0.201E+02 0.405E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.226E-03 0.276E-04 -.836E-03
   -.140E+03 -.201E+02 0.408E+01   0.168E+03 0.251E+02 -.197E+02   -.275E+02 -.497E+01 0.156E+02   0.940E-03 -.176E-03 0.115E-02
   0.140E+03 -.201E+02 0.408E+01   -.168E+03 0.251E+02 -.197E+02   0.275E+02 -.497E+01 0.156E+02   0.587E-03 -.428E-03 -.891E-03
   -.140E+03 0.201E+02 0.405E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.393E-03 0.125E-03 0.114E-02
   -.311E+02 0.550E+01 -.129E+01   0.304E+02 -.564E+01 0.119E+01   0.663E+00 0.146E+00 0.105E+00   -.230E-02 0.576E-03 -.641E-02
   0.310E+02 -.554E+01 -.102E+01   -.304E+02 0.569E+01 0.893E+00   -.642E+00 -.145E+00 0.117E+00   0.353E-03 0.624E-04 0.672E-02
   -.309E+02 -.546E+01 -.129E+01   0.303E+02 0.563E+01 0.119E+01   0.640E+00 -.165E+00 0.107E+00   0.643E-03 0.885E-03 -.621E-02
   0.310E+02 0.555E+01 -.104E+01   -.303E+02 -.569E+01 0.917E+00   -.642E+00 0.145E+00 0.116E+00   -.768E-04 -.394E-03 0.602E-02
 -----------------------------------------------------------------------------------------------
   0.113E+00 -.169E+00 -.864E+02   -.188E-12 -.281E-12 0.338E-12   -.112E+00 0.166E+00 0.862E+02   -.870E-03 0.320E-02 -.225E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.029191     -0.089994     -0.075196
      5.85174      4.41008      7.77832         0.008181     -0.000785      0.003156
      7.23227      0.58482      2.05292        -0.009873      0.000352      0.002589
      1.49040      7.06570      7.77832         0.008354      0.000623      0.002427
      1.17849      1.78907      2.03720         0.081172      0.010547     -0.070979
      7.54419      5.86146      7.76259         0.001896     -0.006428      0.002906
      5.53982      2.03619      2.03720        -0.003169     -0.007027      0.002530
      3.18285      5.61433      7.76259         0.002305      0.006383      0.002094
      3.88750      5.58035      0.47905        -0.003018      0.003581     -0.001888
      4.83517      2.07017      6.20445         0.001372     -0.001205     -0.000811
      8.24884      5.89543      0.47905        -0.001136     -0.001522     -0.001066
      0.47384      1.75509      6.20445         0.001719      0.001217     -0.001545
      2.19921      7.04183      0.44383         0.003760      0.001278     -0.001161
      6.52346      0.60869      6.16923        -0.003040      0.000309     -0.000730
      6.56055      4.43396      0.44383         0.003058      0.000289     -0.000597
      2.16213      3.21657      6.16923        -0.003060     -0.000379     -0.000939
      4.95944      4.93485      3.06032         0.002135     -0.003930     -0.005675
      3.76324      2.71567      8.78572        -0.002004      0.004755     -0.004932
      0.59810      6.54093      3.06032         0.002039      0.004007     -0.006237
      8.12457      1.10959      8.78572        -0.001961     -0.004630     -0.005357
      4.40000      4.87738      5.22096        -0.000060     -0.006356      0.001621
      4.32268      2.77314     10.94636         0.000387      0.005248      0.002283
      0.03866      6.59841      5.22096         0.000114      0.006518      0.002219
      8.68401      1.05212     10.94636         0.000253     -0.006353      0.001188
      2.37244      2.12406      1.73193        -0.094186      0.123659      0.224820
      6.35023      5.52646      7.46483        -0.014135      0.015760     -0.013456
      6.73378      1.70120      1.73943         0.015730      0.014743     -0.013525
      1.98889      5.94933      7.46483        -0.014428     -0.015630     -0.013791
      2.81168      6.04831      0.95156        -0.002960     -0.009592      0.013344
      5.91099      1.60222      6.67695         0.005012      0.007198      0.012389
      7.17302      5.42748      0.95156        -0.005727      0.007499      0.013722
      1.54966      2.22304      6.67695         0.005255     -0.006974      0.012403
      4.70718      4.30298      4.13649        -0.000888      0.014415      0.005911
      4.01549      3.34754      9.86189         0.000685     -0.014584      0.002872
      0.34584      7.17281      4.13649        -0.000931     -0.014662      0.005670
      8.37683      0.47772      9.86189         0.000482      0.015025      0.003927
      2.98832      1.39735      1.17067         0.043728     -0.051305     -0.084716
      5.73435      6.25318      6.89606         0.000983     -0.002141      0.001018
      7.34966      2.42791      1.17067        -0.000833     -0.002183      0.001194
      1.37301      5.22261      6.89606         0.001021      0.002117      0.000987
      2.37727      5.57205      1.85315         0.000124      0.001047     -0.000679
      6.34540      2.07847      7.57855        -0.000257     -0.001135     -0.000543
      6.73861      5.90374      1.85315         0.000317     -0.001139     -0.000534
      1.98406      1.74679      7.57855        -0.000282      0.001062     -0.000584
      4.76269      3.19589      4.11436        -0.000367      0.000901     -0.001315
      3.95998      4.45464      9.83976         0.000301     -0.000997     -0.001273
      0.40136      0.62937      4.11436         0.000020     -0.000842     -0.001192
      8.32132      7.02115      9.83976         0.000134      0.000903     -0.001345
      0.71609      4.85159      3.46300        -0.000840      0.002079      0.001515
      8.00658      2.79893      9.18840         0.000723     -0.002763      0.001233
      5.07743      6.62420      3.46300        -0.000699     -0.002549      0.001526
      3.64524      1.02633      9.18840         0.000777      0.002582      0.001094
      0.74117      3.15247      3.13074         0.001361      0.006821      0.007165
      7.98150      4.49805      8.85614         0.002705     -0.007098      0.007391
      5.10251      0.67279      3.13074        -0.002510     -0.007683      0.008595
      3.62016      6.97773      8.85614         0.002549      0.007023      0.007289
      1.38574      3.72703      4.60455        -0.002652      0.002181     -0.007344
      7.33694      3.92350     10.32994         0.002819     -0.002739     -0.007039
      5.74708      0.09823      4.60455        -0.002471     -0.002574     -0.006830
      2.97560      7.55229     10.32994         0.002762      0.002280     -0.007523
      7.95018      4.68042      4.99747         0.003435     -0.003898     -0.001562
      0.77249      2.97011     10.72287        -0.004260      0.003719     -0.001879
      3.58884      6.79537      4.99747         0.003875      0.003968     -0.001531
      5.13383      0.85515     10.72287        -0.003110     -0.003647     -0.002005
      8.13240      3.03149      5.17369        -0.000556      0.006725     -0.003822
      0.59027      4.61903     10.89909         0.000739     -0.006580     -0.003895
      3.77106      0.79377      5.17369        -0.000787     -0.006645     -0.004099
      4.95161      6.85675     10.89909         0.000782      0.006377     -0.004007
      0.63090      3.88174      3.88237         0.009043     -0.006246     -0.002307
      8.09177      3.76879      9.60776        -0.008853      0.005132     -0.001105
      4.99224      7.59405      3.88237         0.009275      0.005367     -0.001509
      3.73043      0.05648      9.60776        -0.009043     -0.005101     -0.001007
      8.04581      3.79255      4.47702        -0.010517     -0.003727      0.003463
      0.67686      3.85797     10.20242         0.010137      0.004369      0.003596
      3.68447      0.03271      4.47702        -0.010709      0.003505      0.003716
      5.03820      7.61781     10.20242         0.010020     -0.003958      0.003586
      4.72373      3.82033      1.26521        -0.001214      0.001856      0.000128
      3.99894      3.83020      6.99060        -0.000631     -0.000592     -0.002137
      0.36239      0.00493      1.26521        -0.000623      0.001483      0.000011
      8.36028      7.64559      6.99060        -0.000560      0.000688     -0.001913
 -----------------------------------------------------------------------------------
    total drift:                                0.000209      0.000290     -0.156452


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62114532 eV

  energy  without entropy=     -482.63820360  energy(sigma->0) =     -482.62683141

 d Force = 0.1944889E-03[-0.337E-02, 0.376E-02]  d Energy = 0.2340079E-03-0.395E-04
 d Force = 0.6746178E+00[ 0.701E+00, 0.648E+00]  d Ewald  = 0.6747290E+00-0.111E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  27/ 66
  Displacement:        2/  2
  Total:              54/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.91
     LOOP+:  cpu time   47.13: real time   47.98


----------------------------------------- Iteration   56(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.76: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.87: real time    4.87

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.1092428E-02  (-0.2347283E-01)
 number of electron     312.0020652 magnetization 
 augmentation part       51.5876074 magnetization 

 Broyden mixing:
  rms(total) = 0.12748E-01    rms(broyden)= 0.12719E-01
  rms(prec ) = 0.14549E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.75758067
  -Hartree energ DENC   =    -10132.72487859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33923127
  PAW double counting   =     28139.23771324   -28900.37806449
  entropy T*S    EENTRO =         0.01731660
  eigenvalues    EBANDS =     -2544.74298878
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62005295 eV

  energy without entropy =     -482.63736954  energy(sigma->0) =     -482.62582514


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.63: real time    5.64
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.72: real time    5.73

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) :-0.1506569E-03  (-0.3442324E-03)
 number of electron     312.0020652 magnetization 
 augmentation part       51.5881647 magnetization 

 Broyden mixing:
  rms(total) = 0.84866E-02    rms(broyden)= 0.84837E-02
  rms(prec ) = 0.94819E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2349
  1.2349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.75758067
  -Hartree energ DENC   =    -10132.76493328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34314811
  PAW double counting   =     28140.88365448   -28902.01488085
  entropy T*S    EENTRO =         0.01732029
  eigenvalues    EBANDS =     -2544.71613016
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62020360 eV

  energy without entropy =     -482.63752390  energy(sigma->0) =     -482.62597703


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    6.19: real time    6.19
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.27: real time    6.28

 eigenvalue-minimisations  :  5232
 total energy-change (2. order) : 0.5891006E-04  (-0.1926042E-04)
 number of electron     312.0020652 magnetization 
 augmentation part       51.5876566 magnetization 

 Broyden mixing:
  rms(total) = 0.41613E-02    rms(broyden)= 0.41604E-02
  rms(prec ) = 0.47443E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5577
  0.8227  2.2928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.75758067
  -Hartree energ DENC   =    -10132.79827133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34583366
  PAW double counting   =     28142.30519132   -28903.44358701
  entropy T*S    EENTRO =         0.01729656
  eigenvalues    EBANDS =     -2544.67822570
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62014469 eV

  energy without entropy =     -482.63744125  energy(sigma->0) =     -482.62591021


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.62: real time    5.63
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.70: real time    5.71

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.1288449E-04  (-0.9688802E-05)
 number of electron     312.0020652 magnetization 
 augmentation part       51.5877084 magnetization 

 Broyden mixing:
  rms(total) = 0.12349E-02    rms(broyden)= 0.12342E-02
  rms(prec ) = 0.15405E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3782
  2.3498  0.8923  0.8923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.75758067
  -Hartree energ DENC   =    -10132.77313301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34492068
  PAW double counting   =     28143.83717058   -28904.97930242
  entropy T*S    EENTRO =         0.01730552
  eigenvalues    EBANDS =     -2544.69871095
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62013181 eV

  energy without entropy =     -482.63743732  energy(sigma->0) =     -482.62590031


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.00: real time    6.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.07: real time    6.09

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.1476965E-05  (-0.1734977E-05)
 number of electron     312.0020652 magnetization 
 augmentation part       51.5876953 magnetization 

 Broyden mixing:
  rms(total) = 0.59852E-03    rms(broyden)= 0.59806E-03
  rms(prec ) = 0.70592E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3112
  2.3051  1.1633  0.8881  0.8881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.75758067
  -Hartree energ DENC   =    -10132.76314011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34440446
  PAW double counting   =     28144.01267945   -28905.15482728
  entropy T*S    EENTRO =         0.01731270
  eigenvalues    EBANDS =     -2544.70817737
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62013033 eV

  energy without entropy =     -482.63744303  energy(sigma->0) =     -482.62590123


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.34: real time    5.34
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.38: real time    5.39

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.1845997E-06  (-0.4612795E-06)
 number of electron     312.0020652 magnetization 
 augmentation part       51.5876953 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.75758067
  -Hartree energ DENC   =    -10132.75375610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34391908
  PAW double counting   =     28144.10120627   -28905.24143156
  entropy T*S    EENTRO =         0.01731666
  eigenvalues    EBANDS =     -2544.71900266
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62013052 eV

  energy without entropy =     -482.63744717  energy(sigma->0) =     -482.62590273


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8686
   2-  1s   -505.8711
   3-  1s   -505.8678
   4-  1s   -505.8697
   5-  1s   -506.0239
   6-  1s   -506.0280
   7-  1s   -506.0266
   8-  1s   -506.0281
   9-  1s   -506.0563
  10-  1s   -506.0332
  11-  1s   -506.0300
  12-  1s   -506.0324
  13-  1s   -506.1185
  14-  1s   -506.1477
  15-  1s   -506.1482
  16-  1s   -506.1476
  17-  1s   -505.9774
  18-  1s   -505.9775
  19-  1s   -505.9698
  20-  1s   -505.9727
  21-  1s   -505.9183
  22-  1s   -505.9218
  23-  1s   -505.9140
  24-  1s   -505.9137
  25-  1s   -267.2544
  26-  1s   -267.2583
  27-  1s   -267.2568
  28-  1s   -267.2577
  29-  1s   -267.3693
  30-  1s   -267.3749
  31-  1s   -267.3741
  32-  1s   -267.3745
  33-  1s   -267.2777
  34-  1s   -267.2802
  35-  1s   -267.2721
  36-  1s   -267.2732
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3127
  70-  1s   -378.3142
  71-  1s   -378.3149
  72-  1s   -378.3129
  73-  1s   -376.6132
  74-  1s   -376.6127
  75-  1s   -376.6133
  76-  1s   -376.6185
  77-  1s  -9518.5514  2s  -1151.9954  2p   -997.6457  3s   -123.5799  3p    -77.7773
     
  78-  1s  -9518.5458  2s  -1151.9898  2p   -997.6401  3s   -123.5739  3p    -77.7713
     
  79-  1s  -9518.5356  2s  -1151.9796  2p   -997.6299  3s   -123.5641  3p    -77.7615
     
  80-  1s  -9518.5435  2s  -1151.9875  2p   -997.6378  3s   -123.5719  3p    -77.7692
     

 E-fermi :  -0.6846     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0731      2.00000
      2     -22.0300      2.00000
      3     -21.9488      2.00000
      4     -21.9413      2.00000
      5     -21.8700      2.00000
      6     -21.8682      2.00000
      7     -21.8355      2.00000
      8     -21.8239      2.00000
      9     -21.8085      2.00000
     10     -21.7902      2.00000
     11     -21.7845      2.00000
     12     -21.7675      2.00000
     13     -20.0424      2.00000
     14     -20.0349      2.00000
     15     -20.0318      2.00000
     16     -20.0306      2.00000
     17     -19.8480      2.00000
     18     -19.7985      2.00000
     19     -19.6639      2.00000
     20     -19.6564      2.00000
     21     -19.6010      2.00000
     22     -19.5818      2.00000
     23     -19.5571      2.00000
     24     -19.5432      2.00000
     25     -19.5184      2.00000
     26     -19.4689      2.00000
     27     -19.4675      2.00000
     28     -19.4649      2.00000
     29     -14.4699      2.00000
     30     -14.4681      2.00000
     31     -14.4618      2.00000
     32     -14.4605      2.00000
     33      -9.9362      2.00000
     34      -9.8808      2.00000
     35      -9.8615      2.00000
     36      -9.8046      2.00000
     37      -9.7409      2.00000
     38      -9.6705      2.00000
     39      -9.5955      2.00000
     40      -9.5880      2.00000
     41      -9.2683      2.00000
     42      -9.1522      2.00000
     43      -9.1306      2.00000
     44      -9.0376      2.00000
     45      -8.5985      2.00000
     46      -8.5970      2.00000
     47      -8.5915      2.00000
     48      -8.5707      2.00000
     49      -8.5226      2.00000
     50      -8.5217      2.00000
     51      -8.2610      2.00000
     52      -8.2439      2.00000
     53      -8.2306      2.00000
     54      -8.2237      2.00000
     55      -7.8160      2.00000
     56      -7.6454      2.00000
     57      -7.6284      2.00000
     58      -7.6088      2.00000
     59      -7.5392      2.00000
     60      -7.4428      2.00000
     61      -7.4297      2.00000
     62      -7.4198      2.00000
     63      -7.3526      2.00000
     64      -7.3363      2.00000
     65      -7.1526      2.00000
     66      -7.1374      2.00000
     67      -7.1292      2.00000
     68      -7.0488      2.00000
     69      -6.8077      2.00000
     70      -6.7708      2.00000
     71      -6.7402      2.00000
     72      -6.7296      2.00000
     73      -6.6547      2.00000
     74      -6.5497      2.00000
     75      -6.4867      2.00000
     76      -6.3983      2.00000
     77      -6.2665      2.00000
     78      -6.2076      2.00000
     79      -6.1110      2.00000
     80      -6.0838      2.00000
     81      -6.0552      2.00000
     82      -5.9098      2.00000
     83      -5.7583      2.00000
     84      -5.7170      2.00000
     85      -5.6822      2.00000
     86      -5.5992      2.00000
     87      -5.5771      2.00000
     88      -5.5573      2.00000
     89      -5.4960      2.00000
     90      -5.4489      2.00000
     91      -5.4183      2.00000
     92      -5.4025      2.00000
     93      -5.3020      2.00000
     94      -5.2336      2.00000
     95      -5.1433      2.00000
     96      -5.0664      2.00000
     97      -4.9870      2.00000
     98      -4.9597      2.00000
     99      -4.8252      2.00000
    100      -4.7703      2.00000
    101      -4.7557      2.00000
    102      -4.6337      2.00000
    103      -4.5858      2.00000
    104      -4.5700      2.00000
    105      -4.5188      2.00000
    106      -4.4828      2.00000
    107      -4.4401      2.00000
    108      -4.4198      2.00000
    109      -4.2610      2.00000
    110      -4.2436      2.00000
    111      -4.2043      2.00000
    112      -4.1362      2.00000
    113      -4.0996      2.00000
    114      -3.8967      2.00000
    115      -3.7724      2.00000
    116      -3.7671      2.00000
    117      -3.7468      2.00000
    118      -3.3498      2.00000
    119      -2.9818      2.00000
    120      -2.8441      2.00000
    121      -2.8113      2.00000
    122      -2.7219      2.00000
    123      -2.6726      2.00000
    124      -2.6626      2.00000
    125      -2.5907      2.00000
    126      -2.5046      2.00000
    127      -2.4774      2.00000
    128      -2.4450      2.00000
    129      -2.3604      2.00000
    130      -2.3138      2.00000
    131      -2.2938      2.00000
    132      -2.2898      2.00000
    133      -2.2027      2.00000
    134      -2.1686      2.00000
    135      -2.1083      2.00000
    136      -2.0878      2.00000
    137      -2.0758      2.00000
    138      -2.0558      2.00000
    139      -1.8715      2.00000
    140      -1.8646      2.00000
    141      -1.8264      2.00000
    142      -1.6525      2.00000
    143      -1.6404      2.00000
    144      -1.6310      2.00000
    145      -1.3512      2.00000
    146      -1.3066      2.00000
    147      -1.3055      2.00000
    148      -1.2441      2.00000
    149      -1.2413      2.00000
    150      -1.2137      2.00000
    151      -1.1649      2.00000
    152      -1.0577      2.00000
    153      -1.0265      2.00001
    154      -0.8167      2.06844
    155      -0.7482      1.87085
    156      -0.6984      1.23090
    157       3.5959      0.00000
    158       3.6356      0.00000
    159       3.6920      0.00000
    160       3.7639      0.00000
    161       3.7835      0.00000
    162       3.8892      0.00000
    163       4.0271      0.00000
    164       4.0764      0.00000
    165       4.1126      0.00000
    166       4.1255      0.00000
    167       4.2121      0.00000
    168       4.3921      0.00000
    169       4.6190      0.00000
    170       5.1033      0.00000
    171       5.7011      0.00000
    172       5.8613      0.00000
    173       6.0734      0.00000
    174       6.1393      0.00000
    175       6.3180      0.00000
    176       6.3983      0.00000
    177       6.5796      0.00000
    178       6.5969      0.00000
    179       6.7149      0.00000
    180       6.7673      0.00000
    181       6.8680      0.00000
    182       7.1124      0.00000
    183       7.1311      0.00000
    184       7.4112      0.00000
    185       7.4694      0.00000
    186       7.6080      0.00000
    187       7.7296      0.00000
    188       7.7436      0.00000
    189       7.8672      0.00000
    190       7.9212      0.00000
    191       8.0121      0.00000
    192       8.2300      0.00000
    193       8.2321      0.00000
    194       8.2657      0.00000
    195       8.3174      0.00000
    196       8.4376      0.00000
    197       8.5587      0.00000
    198       8.7082      0.00000
    199       8.7358      0.00000
    200       8.7638      0.00000
    201       8.9240      0.00000
    202       9.0860      0.00000
    203       9.2600      0.00000
    204       9.2750      0.00000
    205       9.2802      0.00000
    206       9.3788      0.00000
    207       9.4437      0.00000
    208       9.5960      0.00000
    209       9.7433      0.00000
    210       9.7472      0.00000
    211       9.7583      0.00000
    212       9.9064      0.00000
    213       9.9969      0.00000
    214      10.1729      0.00000
    215      10.1796      0.00000
    216      10.1927      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0472      2.00000
      2     -22.0095      2.00000
      3     -21.9862      2.00000
      4     -21.9639      2.00000
      5     -21.8579      2.00000
      6     -21.8543      2.00000
      7     -21.8370      2.00000
      8     -21.8303      2.00000
      9     -21.8073      2.00000
     10     -21.7997      2.00000
     11     -21.7817      2.00000
     12     -21.7716      2.00000
     13     -20.0395      2.00000
     14     -20.0350      2.00000
     15     -20.0330      2.00000
     16     -20.0314      2.00000
     17     -19.8065      2.00000
     18     -19.7639      2.00000
     19     -19.7158      2.00000
     20     -19.6942      2.00000
     21     -19.5802      2.00000
     22     -19.5617      2.00000
     23     -19.5517      2.00000
     24     -19.5425      2.00000
     25     -19.5153      2.00000
     26     -19.4890      2.00000
     27     -19.4738      2.00000
     28     -19.4714      2.00000
     29     -14.4680      2.00000
     30     -14.4661      2.00000
     31     -14.4634      2.00000
     32     -14.4621      2.00000
     33      -9.9198      2.00000
     34      -9.8895      2.00000
     35      -9.8363      2.00000
     36      -9.8088      2.00000
     37      -9.7178      2.00000
     38      -9.6558      2.00000
     39      -9.6412      2.00000
     40      -9.6151      2.00000
     41      -9.2379      2.00000
     42      -9.1806      2.00000
     43      -9.0573      2.00000
     44      -9.0232      2.00000
     45      -8.6122      2.00000
     46      -8.6029      2.00000
     47      -8.5882      2.00000
     48      -8.5779      2.00000
     49      -8.4777      2.00000
     50      -8.4175      2.00000
     51      -8.2996      2.00000
     52      -8.2587      2.00000
     53      -8.2419      2.00000
     54      -8.1895      2.00000
     55      -8.1111      2.00000
     56      -7.9645      2.00000
     57      -7.5920      2.00000
     58      -7.5283      2.00000
     59      -7.4516      2.00000
     60      -7.4190      2.00000
     61      -7.4183      2.00000
     62      -7.3915      2.00000
     63      -7.3874      2.00000
     64      -7.3547      2.00000
     65      -7.1426      2.00000
     66      -7.1299      2.00000
     67      -7.0801      2.00000
     68      -7.0573      2.00000
     69      -6.7851      2.00000
     70      -6.7309      2.00000
     71      -6.6858      2.00000
     72      -6.6367      2.00000
     73      -6.5901      2.00000
     74      -6.5633      2.00000
     75      -6.4227      2.00000
     76      -6.3960      2.00000
     77      -6.3068      2.00000
     78      -6.2478      2.00000
     79      -6.2130      2.00000
     80      -6.1397      2.00000
     81      -5.9844      2.00000
     82      -5.8506      2.00000
     83      -5.8434      2.00000
     84      -5.7288      2.00000
     85      -5.6913      2.00000
     86      -5.6163      2.00000
     87      -5.5838      2.00000
     88      -5.5584      2.00000
     89      -5.5089      2.00000
     90      -5.4918      2.00000
     91      -5.4294      2.00000
     92      -5.4176      2.00000
     93      -5.1957      2.00000
     94      -5.1611      2.00000
     95      -5.1487      2.00000
     96      -5.0752      2.00000
     97      -4.8648      2.00000
     98      -4.8121      2.00000
     99      -4.7864      2.00000
    100      -4.6907      2.00000
    101      -4.6800      2.00000
    102      -4.6279      2.00000
    103      -4.6242      2.00000
    104      -4.5691      2.00000
    105      -4.5654      2.00000
    106      -4.5126      2.00000
    107      -4.4956      2.00000
    108      -4.4381      2.00000
    109      -4.2511      2.00000
    110      -4.2293      2.00000
    111      -4.1603      2.00000
    112      -4.1444      2.00000
    113      -4.1038      2.00000
    114      -4.0444      2.00000
    115      -4.0240      2.00000
    116      -3.9790      2.00000
    117      -3.6305      2.00000
    118      -3.2892      2.00000
    119      -3.2726      2.00000
    120      -3.1066      2.00000
    121      -2.6449      2.00000
    122      -2.6421      2.00000
    123      -2.5924      2.00000
    124      -2.5398      2.00000
    125      -2.4781      2.00000
    126      -2.4313      2.00000
    127      -2.4012      2.00000
    128      -2.3962      2.00000
    129      -2.3104      2.00000
    130      -2.2704      2.00000
    131      -2.2414      2.00000
    132      -2.2012      2.00000
    133      -2.1926      2.00000
    134      -2.1640      2.00000
    135      -2.1445      2.00000
    136      -2.1203      2.00000
    137      -2.0769      2.00000
    138      -2.0133      2.00000
    139      -1.9752      2.00000
    140      -1.8605      2.00000
    141      -1.8554      2.00000
    142      -1.7253      2.00000
    143      -1.6672      2.00000
    144      -1.6588      2.00000
    145      -1.3630      2.00000
    146      -1.2948      2.00000
    147      -1.2854      2.00000
    148      -1.2712      2.00000
    149      -1.1894      2.00000
    150      -1.1798      2.00000
    151      -1.0913      2.00000
    152      -1.0406      2.00001
    153      -0.9922      2.00012
    154      -0.9065      2.00741
    155      -0.8511      2.04017
    156      -0.8223      2.06517
    157       3.6046      0.00000
    158       3.6741      0.00000
    159       3.7516      0.00000
    160       3.8186      0.00000
    161       3.8482      0.00000
    162       3.8726      0.00000
    163       3.9535      0.00000
    164       3.9897      0.00000
    165       4.0915      0.00000
    166       4.1528      0.00000
    167       4.2192      0.00000
    168       4.3336      0.00000
    169       4.8230      0.00000
    170       5.2862      0.00000
    171       5.2942      0.00000
    172       5.6492      0.00000
    173       6.0293      0.00000
    174       6.0921      0.00000
    175       6.2617      0.00000
    176       6.3017      0.00000
    177       6.5863      0.00000
    178       6.6034      0.00000
    179       6.7456      0.00000
    180       6.8540      0.00000
    181       6.9325      0.00000
    182       7.0515      0.00000
    183       7.1392      0.00000
    184       7.2961      0.00000
    185       7.4430      0.00000
    186       7.5845      0.00000
    187       7.6257      0.00000
    188       7.8719      0.00000
    189       7.9649      0.00000
    190       7.9942      0.00000
    191       8.1624      0.00000
    192       8.1977      0.00000
    193       8.3447      0.00000
    194       8.4212      0.00000
    195       8.4651      0.00000
    196       8.5278      0.00000
    197       8.6287      0.00000
    198       8.7018      0.00000
    199       8.7928      0.00000
    200       8.9021      0.00000
    201       9.0010      0.00000
    202       9.1241      0.00000
    203       9.1621      0.00000
    204       9.2229      0.00000
    205       9.2463      0.00000
    206       9.2984      0.00000
    207       9.3234      0.00000
    208       9.5385      0.00000
    209       9.6538      0.00000
    210       9.7180      0.00000
    211       9.9642      0.00000
    212      10.0209      0.00000
    213      10.0679      0.00000
    214      10.0991      0.00000
    215      10.1438      0.00000
    216      10.1588      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0434      2.00000
      2     -22.0161      2.00000
      3     -21.9402      2.00000
      4     -21.9325      2.00000
      5     -21.9004      2.00000
      6     -21.8946      2.00000
      7     -21.8306      2.00000
      8     -21.8240      2.00000
      9     -21.8071      2.00000
     10     -21.7991      2.00000
     11     -21.7888      2.00000
     12     -21.7742      2.00000
     13     -20.0372      2.00000
     14     -20.0334      2.00000
     15     -20.0317      2.00000
     16     -20.0310      2.00000
     17     -19.8163      2.00000
     18     -19.7823      2.00000
     19     -19.6576      2.00000
     20     -19.6505      2.00000
     21     -19.6396      2.00000
     22     -19.6336      2.00000
     23     -19.5362      2.00000
     24     -19.5307      2.00000
     25     -19.4991      2.00000
     26     -19.4783      2.00000
     27     -19.4729      2.00000
     28     -19.4711      2.00000
     29     -14.4679      2.00000
     30     -14.4662      2.00000
     31     -14.4632      2.00000
     32     -14.4621      2.00000
     33      -9.8428      2.00000
     34      -9.7928      2.00000
     35      -9.7724      2.00000
     36      -9.7012      2.00000
     37      -9.6735      2.00000
     38      -9.6380      2.00000
     39      -9.5734      2.00000
     40      -9.5246      2.00000
     41      -9.4204      2.00000
     42      -9.2917      2.00000
     43      -9.2444      2.00000
     44      -9.2037      2.00000
     45      -8.7077      2.00000
     46      -8.6965      2.00000
     47      -8.5781      2.00000
     48      -8.5745      2.00000
     49      -8.4445      2.00000
     50      -8.4304      2.00000
     51      -8.2628      2.00000
     52      -8.2583      2.00000
     53      -8.2115      2.00000
     54      -8.1818      2.00000
     55      -8.0537      2.00000
     56      -7.9379      2.00000
     57      -7.5546      2.00000
     58      -7.5178      2.00000
     59      -7.4893      2.00000
     60      -7.4622      2.00000
     61      -7.4233      2.00000
     62      -7.3797      2.00000
     63      -7.3591      2.00000
     64      -7.3427      2.00000
     65      -7.1017      2.00000
     66      -7.0995      2.00000
     67      -7.0731      2.00000
     68      -7.0375      2.00000
     69      -6.7324      2.00000
     70      -6.6760      2.00000
     71      -6.6725      2.00000
     72      -6.6224      2.00000
     73      -6.5981      2.00000
     74      -6.5842      2.00000
     75      -6.4901      2.00000
     76      -6.4869      2.00000
     77      -6.3047      2.00000
     78      -6.3015      2.00000
     79      -6.2259      2.00000
     80      -6.2183      2.00000
     81      -6.0033      2.00000
     82      -5.9235      2.00000
     83      -5.7783      2.00000
     84      -5.7524      2.00000
     85      -5.6544      2.00000
     86      -5.5948      2.00000
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     88      -5.5481      2.00000
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     90      -5.4611      2.00000
     91      -5.4114      2.00000
     92      -5.3728      2.00000
     93      -5.2134      2.00000
     94      -5.1963      2.00000
     95      -5.1005      2.00000
     96      -5.0974      2.00000
     97      -4.8534      2.00000
     98      -4.8308      2.00000
     99      -4.7720      2.00000
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    110      -4.2410      2.00000
    111      -4.2079      2.00000
    112      -4.2020      2.00000
    113      -4.1607      2.00000
    114      -4.0607      2.00000
    115      -4.0590      2.00000
    116      -4.0023      2.00000
    117      -3.4913      2.00000
    118      -3.2119      2.00000
    119      -3.0635      2.00000
    120      -2.9922      2.00000
    121      -2.6184      2.00000
    122      -2.6135      2.00000
    123      -2.5441      2.00000
    124      -2.5337      2.00000
    125      -2.4481      2.00000
    126      -2.4242      2.00000
    127      -2.4090      2.00000
    128      -2.3038      2.00000
    129      -2.3017      2.00000
    130      -2.2640      2.00000
    131      -2.2499      2.00000
    132      -2.1940      2.00000
    133      -2.1842      2.00000
    134      -2.1634      2.00000
    135      -2.1170      2.00000
    136      -2.1046      2.00000
    137      -2.0183      2.00000
    138      -2.0163      2.00000
    139      -1.9466      2.00000
    140      -1.9211      2.00000
    141      -1.8336      2.00000
    142      -1.8171      2.00000
    143      -1.7753      2.00000
    144      -1.7219      2.00000
    145      -1.4773      2.00000
    146      -1.4480      2.00000
    147      -1.2744      2.00000
    148      -1.2668      2.00000
    149      -1.1790      2.00000
    150      -1.1454      2.00000
    151      -1.0652      2.00000
    152      -1.0279      2.00001
    153      -1.0079      2.00005
    154      -0.8857      2.01542
    155      -0.8643      2.02914
    156      -0.8243      2.06375
    157       3.5516      0.00000
    158       3.5776      0.00000
    159       3.7221      0.00000
    160       3.7605      0.00000
    161       3.8024      0.00000
    162       3.8605      0.00000
    163       3.9255      0.00000
    164       3.9599      0.00000
    165       4.1966      0.00000
    166       4.2092      0.00000
    167       4.2912      0.00000
    168       4.3676      0.00000
    169       4.9102      0.00000
    170       5.3484      0.00000
    171       5.5833      0.00000
    172       5.7672      0.00000
    173       6.0287      0.00000
    174       6.1438      0.00000
    175       6.1566      0.00000
    176       6.3177      0.00000
    177       6.3349      0.00000
    178       6.4109      0.00000
    179       6.5728      0.00000
    180       6.7100      0.00000
    181       6.9485      0.00000
    182       6.9766      0.00000
    183       7.1223      0.00000
    184       7.1965      0.00000
    185       7.6626      0.00000
    186       7.6806      0.00000
    187       7.8114      0.00000
    188       7.9204      0.00000
    189       7.9330      0.00000
    190       8.0565      0.00000
    191       8.0912      0.00000
    192       8.1270      0.00000
    193       8.2224      0.00000
    194       8.2405      0.00000
    195       8.3946      0.00000
    196       8.5064      0.00000
    197       8.5408      0.00000
    198       8.6661      0.00000
    199       8.8134      0.00000
    200       8.8976      0.00000
    201       8.9009      0.00000
    202       9.0840      0.00000
    203       9.1815      0.00000
    204       9.2037      0.00000
    205       9.2540      0.00000
    206       9.4713      0.00000
    207       9.5550      0.00000
    208       9.6827      0.00000
    209       9.7501      0.00000
    210       9.8043      0.00000
    211       9.8845      0.00000
    212       9.9217      0.00000
    213       9.9913      0.00000
    214      10.0887      0.00000
    215      10.1247      0.00000
    216      10.2190      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0226      2.00000
      2     -21.9975      2.00000
      3     -21.9706      2.00000
      4     -21.9551      2.00000
      5     -21.8785      2.00000
      6     -21.8777      2.00000
      7     -21.8434      2.00000
      8     -21.8354      2.00000
      9     -21.8124      2.00000
     10     -21.8012      2.00000
     11     -21.7849      2.00000
     12     -21.7765      2.00000
     13     -20.0361      2.00000
     14     -20.0337      2.00000
     15     -20.0318      2.00000
     16     -20.0310      2.00000
     17     -19.7825      2.00000
     18     -19.7523      2.00000
     19     -19.7041      2.00000
     20     -19.6847      2.00000
     21     -19.6055      2.00000
     22     -19.6022      2.00000
     23     -19.5483      2.00000
     24     -19.5446      2.00000
     25     -19.5067      2.00000
     26     -19.5004      2.00000
     27     -19.4695      2.00000
     28     -19.4637      2.00000
     29     -14.4671      2.00000
     30     -14.4651      2.00000
     31     -14.4638      2.00000
     32     -14.4628      2.00000
     33      -9.8320      2.00000
     34      -9.8047      2.00000
     35      -9.7552      2.00000
     36      -9.7099      2.00000
     37      -9.6375      2.00000
     38      -9.6258      2.00000
     39      -9.5850      2.00000
     40      -9.5573      2.00000
     41      -9.3833      2.00000
     42      -9.2986      2.00000
     43      -9.2654      2.00000
     44      -9.2195      2.00000
     45      -8.7194      2.00000
     46      -8.7050      2.00000
     47      -8.5854      2.00000
     48      -8.5752      2.00000
     49      -8.4120      2.00000
     50      -8.3608      2.00000
     51      -8.3021      2.00000
     52      -8.2758      2.00000
     53      -8.2098      2.00000
     54      -8.1336      2.00000
     55      -8.1123      2.00000
     56      -7.9868      2.00000
     57      -7.5394      2.00000
     58      -7.5207      2.00000
     59      -7.4930      2.00000
     60      -7.4696      2.00000
     61      -7.3985      2.00000
     62      -7.3764      2.00000
     63      -7.3637      2.00000
     64      -7.3446      2.00000
     65      -7.0974      2.00000
     66      -7.0900      2.00000
     67      -7.0771      2.00000
     68      -7.0469      2.00000
     69      -6.7530      2.00000
     70      -6.6900      2.00000
     71      -6.6822      2.00000
     72      -6.6451      2.00000
     73      -6.5743      2.00000
     74      -6.5541      2.00000
     75      -6.4767      2.00000
     76      -6.4296      2.00000
     77      -6.3222      2.00000
     78      -6.3097      2.00000
     79      -6.2458      2.00000
     80      -6.2037      2.00000
     81      -5.9897      2.00000
     82      -5.9284      2.00000
     83      -5.8132      2.00000
     84      -5.7792      2.00000
     85      -5.6416      2.00000
     86      -5.6089      2.00000
     87      -5.5761      2.00000
     88      -5.5417      2.00000
     89      -5.5041      2.00000
     90      -5.4850      2.00000
     91      -5.4172      2.00000
     92      -5.3655      2.00000
     93      -5.2241      2.00000
     94      -5.1641      2.00000
     95      -5.1187      2.00000
     96      -5.1056      2.00000
     97      -4.8891      2.00000
     98      -4.8307      2.00000
     99      -4.7756      2.00000
    100      -4.7395      2.00000
    101      -4.6973      2.00000
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    103      -4.6270      2.00000
    104      -4.6131      2.00000
    105      -4.5835      2.00000
    106      -4.5147      2.00000
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    108      -4.4272      2.00000
    109      -4.2662      2.00000
    110      -4.2481      2.00000
    111      -4.2414      2.00000
    112      -4.2170      2.00000
    113      -4.1171      2.00000
    114      -4.0409      2.00000
    115      -4.0115      2.00000
    116      -3.8817      2.00000
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    150      -1.1694      2.00000
    151      -1.1348      2.00000
    152      -1.1051      2.00000
    153      -0.9548      2.00090
    154      -0.8938      2.01175
    155      -0.8308      2.05864
    156      -0.7758      2.02666
    157       3.5973      0.00000
    158       3.6452      0.00000
    159       3.7019      0.00000
    160       3.7634      0.00000
    161       3.8264      0.00000
    162       3.8797      0.00000
    163       3.9048      0.00000
    164       3.9487      0.00000
    165       4.1313      0.00000
    166       4.2159      0.00000
    167       4.2632      0.00000
    168       4.3312      0.00000
    169       5.0674      0.00000
    170       5.4352      0.00000
    171       5.5020      0.00000
    172       5.7121      0.00000
    173       5.8470      0.00000
    174       5.9907      0.00000
    175       6.0464      0.00000
    176       6.1661      0.00000
    177       6.3448      0.00000
    178       6.3970      0.00000
    179       6.4605      0.00000
    180       6.6034      0.00000
    181       7.0550      0.00000
    182       7.1055      0.00000
    183       7.2680      0.00000
    184       7.3404      0.00000
    185       7.6645      0.00000
    186       7.7637      0.00000
    187       7.8529      0.00000
    188       7.9517      0.00000
    189       8.0366      0.00000
    190       8.0684      0.00000
    191       8.1406      0.00000
    192       8.2200      0.00000
    193       8.3417      0.00000
    194       8.3691      0.00000
    195       8.4289      0.00000
    196       8.4771      0.00000
    197       8.6136      0.00000
    198       8.6647      0.00000
    199       8.8268      0.00000
    200       8.9435      0.00000
    201       9.0512      0.00000
    202       9.1145      0.00000
    203       9.1676      0.00000
    204       9.2758      0.00000
    205       9.3042      0.00000
    206       9.4121      0.00000
    207       9.5098      0.00000
    208       9.5727      0.00000
    209       9.6604      0.00000
    210       9.7474      0.00000
    211       9.8151      0.00000
    212       9.8998      0.00000
    213       9.9866      0.00000
    214      10.0339      0.00000
    215      10.1086      0.00000
    216      10.1509      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0472      2.00000
      2     -22.0095      2.00000
      3     -21.9861      2.00000
      4     -21.9639      2.00000
      5     -21.8577      2.00000
      6     -21.8546      2.00000
      7     -21.8372      2.00000
      8     -21.8301      2.00000
      9     -21.8074      2.00000
     10     -21.7996      2.00000
     11     -21.7817      2.00000
     12     -21.7716      2.00000
     13     -20.0396      2.00000
     14     -20.0349      2.00000
     15     -20.0330      2.00000
     16     -20.0315      2.00000
     17     -19.8064      2.00000
     18     -19.7640      2.00000
     19     -19.7159      2.00000
     20     -19.6941      2.00000
     21     -19.5801      2.00000
     22     -19.5618      2.00000
     23     -19.5516      2.00000
     24     -19.5425      2.00000
     25     -19.5153      2.00000
     26     -19.4891      2.00000
     27     -19.4737      2.00000
     28     -19.4714      2.00000
     29     -14.4681      2.00000
     30     -14.4661      2.00000
     31     -14.4634      2.00000
     32     -14.4621      2.00000
     33      -9.9200      2.00000
     34      -9.8890      2.00000
     35      -9.8369      2.00000
     36      -9.8084      2.00000
     37      -9.7181      2.00000
     38      -9.6557      2.00000
     39      -9.6401      2.00000
     40      -9.6161      2.00000
     41      -9.2375      2.00000
     42      -9.1809      2.00000
     43      -9.0570      2.00000
     44      -9.0235      2.00000
     45      -8.6125      2.00000
     46      -8.6029      2.00000
     47      -8.5880      2.00000
     48      -8.5779      2.00000
     49      -8.4773      2.00000
     50      -8.4179      2.00000
     51      -8.2996      2.00000
     52      -8.2585      2.00000
     53      -8.2425      2.00000
     54      -8.1888      2.00000
     55      -8.1112      2.00000
     56      -7.9645      2.00000
     57      -7.5919      2.00000
     58      -7.5279      2.00000
     59      -7.4525      2.00000
     60      -7.4189      2.00000
     61      -7.4181      2.00000
     62      -7.3917      2.00000
     63      -7.3866      2.00000
     64      -7.3550      2.00000
     65      -7.1430      2.00000
     66      -7.1299      2.00000
     67      -7.0798      2.00000
     68      -7.0575      2.00000
     69      -6.7849      2.00000
     70      -6.7314      2.00000
     71      -6.6845      2.00000
     72      -6.6381      2.00000
     73      -6.5892      2.00000
     74      -6.5636      2.00000
     75      -6.4229      2.00000
     76      -6.3957      2.00000
     77      -6.3067      2.00000
     78      -6.2475      2.00000
     79      -6.2136      2.00000
     80      -6.1395      2.00000
     81      -5.9845      2.00000
     82      -5.8513      2.00000
     83      -5.8433      2.00000
     84      -5.7284      2.00000
     85      -5.6907      2.00000
     86      -5.6166      2.00000
     87      -5.5841      2.00000
     88      -5.5585      2.00000
     89      -5.5088      2.00000
     90      -5.4918      2.00000
     91      -5.4295      2.00000
     92      -5.4174      2.00000
     93      -5.1948      2.00000
     94      -5.1620      2.00000
     95      -5.1487      2.00000
     96      -5.0751      2.00000
     97      -4.8659      2.00000
     98      -4.8111      2.00000
     99      -4.7859      2.00000
    100      -4.6910      2.00000
    101      -4.6798      2.00000
    102      -4.6274      2.00000
    103      -4.6247      2.00000
    104      -4.5693      2.00000
    105      -4.5658      2.00000
    106      -4.5123      2.00000
    107      -4.4956      2.00000
    108      -4.4381      2.00000
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    110      -4.2290      2.00000
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    116      -3.9789      2.00000
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    121      -2.6451      2.00000
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    123      -2.5920      2.00000
    124      -2.5396      2.00000
    125      -2.4784      2.00000
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    128      -2.3946      2.00000
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    132      -2.2010      2.00000
    133      -2.1938      2.00000
    134      -2.1634      2.00000
    135      -2.1446      2.00000
    136      -2.1193      2.00000
    137      -2.0770      2.00000
    138      -2.0133      2.00000
    139      -1.9749      2.00000
    140      -1.8610      2.00000
    141      -1.8557      2.00000
    142      -1.7247      2.00000
    143      -1.6667      2.00000
    144      -1.6592      2.00000
    145      -1.3642      2.00000
    146      -1.2945      2.00000
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    148      -1.2706      2.00000
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    150      -1.1801      2.00000
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    152      -1.0406      2.00001
    153      -0.9918      2.00012
    154      -0.9063      2.00746
    155      -0.8511      2.04019
    156      -0.8224      2.06511
    157       3.6045      0.00000
    158       3.6741      0.00000
    159       3.7526      0.00000
    160       3.8162      0.00000
    161       3.8496      0.00000
    162       3.8728      0.00000
    163       3.9533      0.00000
    164       3.9897      0.00000
    165       4.0915      0.00000
    166       4.1530      0.00000
    167       4.2192      0.00000
    168       4.3336      0.00000
    169       4.8230      0.00000
    170       5.2864      0.00000
    171       5.2941      0.00000
    172       5.6490      0.00000
    173       6.0297      0.00000
    174       6.0920      0.00000
    175       6.2608      0.00000
    176       6.3022      0.00000
    177       6.5864      0.00000
    178       6.6034      0.00000
    179       6.7457      0.00000
    180       6.8540      0.00000
    181       6.9322      0.00000
    182       7.0516      0.00000
    183       7.1401      0.00000
    184       7.2955      0.00000
    185       7.4427      0.00000
    186       7.5842      0.00000
    187       7.6262      0.00000
    188       7.8722      0.00000
    189       7.9645      0.00000
    190       7.9944      0.00000
    191       8.1635      0.00000
    192       8.1973      0.00000
    193       8.3443      0.00000
    194       8.4208      0.00000
    195       8.4648      0.00000
    196       8.5284      0.00000
    197       8.6286      0.00000
    198       8.7011      0.00000
    199       8.7914      0.00000
    200       8.9029      0.00000
    201       9.0019      0.00000
    202       9.1244      0.00000
    203       9.1614      0.00000
    204       9.2238      0.00000
    205       9.2484      0.00000
    206       9.2971      0.00000
    207       9.3231      0.00000
    208       9.5382      0.00000
    209       9.6528      0.00000
    210       9.7185      0.00000
    211       9.9642      0.00000
    212      10.0214      0.00000
    213      10.0676      0.00000
    214      10.0991      0.00000
    215      10.1430      0.00000
    216      10.1588      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0216      2.00000
      2     -21.9992      2.00000
      3     -21.9691      2.00000
      4     -21.9566      2.00000
      5     -21.8782      2.00000
      6     -21.8766      2.00000
      7     -21.8435      2.00000
      8     -21.8357      2.00000
      9     -21.8129      2.00000
     10     -21.8012      2.00000
     11     -21.7859      2.00000
     12     -21.7754      2.00000
     13     -20.0361      2.00000
     14     -20.0335      2.00000
     15     -20.0321      2.00000
     16     -20.0310      2.00000
     17     -19.7808      2.00000
     18     -19.7545      2.00000
     19     -19.7019      2.00000
     20     -19.6876      2.00000
     21     -19.6036      2.00000
     22     -19.6016      2.00000
     23     -19.5491      2.00000
     24     -19.5453      2.00000
     25     -19.5061      2.00000
     26     -19.5011      2.00000
     27     -19.4688      2.00000
     28     -19.4641      2.00000
     29     -14.4671      2.00000
     30     -14.4652      2.00000
     31     -14.4637      2.00000
     32     -14.4628      2.00000
     33      -9.8328      2.00000
     34      -9.8041      2.00000
     35      -9.7551      2.00000
     36      -9.7100      2.00000
     37      -9.6355      2.00000
     38      -9.6268      2.00000
     39      -9.5857      2.00000
     40      -9.5575      2.00000
     41      -9.3831      2.00000
     42      -9.2978      2.00000
     43      -9.2661      2.00000
     44      -9.2198      2.00000
     45      -8.7167      2.00000
     46      -8.7076      2.00000
     47      -8.5835      2.00000
     48      -8.5771      2.00000
     49      -8.4119      2.00000
     50      -8.3596      2.00000
     51      -8.3024      2.00000
     52      -8.2774      2.00000
     53      -8.2101      2.00000
     54      -8.1339      2.00000
     55      -8.1128      2.00000
     56      -7.9856      2.00000
     57      -7.5382      2.00000
     58      -7.5197      2.00000
     59      -7.4933      2.00000
     60      -7.4706      2.00000
     61      -7.3994      2.00000
     62      -7.3757      2.00000
     63      -7.3631      2.00000
     64      -7.3452      2.00000
     65      -7.0975      2.00000
     66      -7.0917      2.00000
     67      -7.0753      2.00000
     68      -7.0475      2.00000
     69      -6.7530      2.00000
     70      -6.6884      2.00000
     71      -6.6784      2.00000
     72      -6.6459      2.00000
     73      -6.5768      2.00000
     74      -6.5556      2.00000
     75      -6.4773      2.00000
     76      -6.4296      2.00000
     77      -6.3236      2.00000
     78      -6.3096      2.00000
     79      -6.2465      2.00000
     80      -6.2015      2.00000
     81      -5.9901      2.00000
     82      -5.9290      2.00000
     83      -5.8111      2.00000
     84      -5.7805      2.00000
     85      -5.6419      2.00000
     86      -5.6087      2.00000
     87      -5.5756      2.00000
     88      -5.5407      2.00000
     89      -5.5042      2.00000
     90      -5.4857      2.00000
     91      -5.4171      2.00000
     92      -5.3656      2.00000
     93      -5.2244      2.00000
     94      -5.1649      2.00000
     95      -5.1193      2.00000
     96      -5.1044      2.00000
     97      -4.8883      2.00000
     98      -4.8317      2.00000
     99      -4.7772      2.00000
    100      -4.7369      2.00000
    101      -4.6978      2.00000
    102      -4.6709      2.00000
    103      -4.6248      2.00000
    104      -4.6144      2.00000
    105      -4.5842      2.00000
    106      -4.5145      2.00000
    107      -4.4636      2.00000
    108      -4.4262      2.00000
    109      -4.2663      2.00000
    110      -4.2492      2.00000
    111      -4.2415      2.00000
    112      -4.2174      2.00000
    113      -4.1140      2.00000
    114      -4.0415      2.00000
    115      -4.0115      2.00000
    116      -3.8824      2.00000
    117      -3.3353      2.00000
    118      -3.1298      2.00000
    119      -2.9357      2.00000
    120      -2.8816      2.00000
    121      -2.8057      2.00000
    122      -2.7653      2.00000
    123      -2.6225      2.00000
    124      -2.5348      2.00000
    125      -2.4782      2.00000
    126      -2.4238      2.00000
    127      -2.3664      2.00000
    128      -2.3343      2.00000
    129      -2.2977      2.00000
    130      -2.2743      2.00000
    131      -2.2433      2.00000
    132      -2.2124      2.00000
    133      -2.1736      2.00000
    134      -2.1138      2.00000
    135      -2.0789      2.00000
    136      -2.0482      2.00000
    137      -2.0140      2.00000
    138      -1.9905      2.00000
    139      -1.9584      2.00000
    140      -1.9285      2.00000
    141      -1.8621      2.00000
    142      -1.8000      2.00000
    143      -1.7548      2.00000
    144      -1.7389      2.00000
    145      -1.4826      2.00000
    146      -1.4490      2.00000
    147      -1.3473      2.00000
    148      -1.2895      2.00000
    149      -1.2332      2.00000
    150      -1.1694      2.00000
    151      -1.1340      2.00000
    152      -1.1052      2.00000
    153      -0.9578      2.00077
    154      -0.8909      2.01298
    155      -0.8316      2.05797
    156      -0.7750      2.02421
    157       3.5985      0.00000
    158       3.6417      0.00000
    159       3.7055      0.00000
    160       3.7625      0.00000
    161       3.8273      0.00000
    162       3.8762      0.00000
    163       3.9084      0.00000
    164       3.9475      0.00000
    165       4.1308      0.00000
    166       4.2157      0.00000
    167       4.2642      0.00000
    168       4.3308      0.00000
    169       5.0678      0.00000
    170       5.4347      0.00000
    171       5.5023      0.00000
    172       5.7118      0.00000
    173       5.8468      0.00000
    174       5.9916      0.00000
    175       6.0463      0.00000
    176       6.1658      0.00000
    177       6.3448      0.00000
    178       6.3961      0.00000
    179       6.4617      0.00000
    180       6.6026      0.00000
    181       7.0560      0.00000
    182       7.1061      0.00000
    183       7.2673      0.00000
    184       7.3394      0.00000
    185       7.6644      0.00000
    186       7.7628      0.00000
    187       7.8542      0.00000
    188       7.9515      0.00000
    189       8.0370      0.00000
    190       8.0691      0.00000
    191       8.1398      0.00000
    192       8.2206      0.00000
    193       8.3401      0.00000
    194       8.3686      0.00000
    195       8.4284      0.00000
    196       8.4793      0.00000
    197       8.6129      0.00000
    198       8.6654      0.00000
    199       8.8280      0.00000
    200       8.9430      0.00000
    201       9.0511      0.00000
    202       9.1140      0.00000
    203       9.1677      0.00000
    204       9.2751      0.00000
    205       9.3045      0.00000
    206       9.4129      0.00000
    207       9.5103      0.00000
    208       9.5716      0.00000
    209       9.6617      0.00000
    210       9.7464      0.00000
    211       9.8152      0.00000
    212       9.8992      0.00000
    213       9.9857      0.00000
    214      10.0338      0.00000
    215      10.1090      0.00000
    216      10.1526      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0162      2.00000
      3     -21.9402      2.00000
      4     -21.9324      2.00000
      5     -21.9006      2.00000
      6     -21.8943      2.00000
      7     -21.8302      2.00000
      8     -21.8245      2.00000
      9     -21.8068      2.00000
     10     -21.7994      2.00000
     11     -21.7889      2.00000
     12     -21.7740      2.00000
     13     -20.0372      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0309      2.00000
     17     -19.8165      2.00000
     18     -19.7820      2.00000
     19     -19.6575      2.00000
     20     -19.6502      2.00000
     21     -19.6398      2.00000
     22     -19.6338      2.00000
     23     -19.5360      2.00000
     24     -19.5308      2.00000
     25     -19.4992      2.00000
     26     -19.4782      2.00000
     27     -19.4730      2.00000
     28     -19.4710      2.00000
     29     -14.4679      2.00000
     30     -14.4662      2.00000
     31     -14.4632      2.00000
     32     -14.4621      2.00000
     33      -9.8446      2.00000
     34      -9.7921      2.00000
     35      -9.7686      2.00000
     36      -9.7051      2.00000
     37      -9.6731      2.00000
     38      -9.6377      2.00000
     39      -9.5727      2.00000
     40      -9.5247      2.00000
     41      -9.4213      2.00000
     42      -9.2909      2.00000
     43      -9.2440      2.00000
     44      -9.2043      2.00000
     45      -8.7076      2.00000
     46      -8.6968      2.00000
     47      -8.5780      2.00000
     48      -8.5743      2.00000
     49      -8.4453      2.00000
     50      -8.4294      2.00000
     51      -8.2641      2.00000
     52      -8.2572      2.00000
     53      -8.2102      2.00000
     54      -8.1832      2.00000
     55      -8.0538      2.00000
     56      -7.9380      2.00000
     57      -7.5541      2.00000
     58      -7.5181      2.00000
     59      -7.4894      2.00000
     60      -7.4622      2.00000
     61      -7.4232      2.00000
     62      -7.3795      2.00000
     63      -7.3594      2.00000
     64      -7.3424      2.00000
     65      -7.1022      2.00000
     66      -7.0995      2.00000
     67      -7.0727      2.00000
     68      -7.0375      2.00000
     69      -6.7328      2.00000
     70      -6.6766      2.00000
     71      -6.6717      2.00000
     72      -6.6226      2.00000
     73      -6.5971      2.00000
     74      -6.5853      2.00000
     75      -6.4902      2.00000
     76      -6.4866      2.00000
     77      -6.3057      2.00000
     78      -6.3007      2.00000
     79      -6.2250      2.00000
     80      -6.2184      2.00000
     81      -6.0045      2.00000
     82      -5.9213      2.00000
     83      -5.7801      2.00000
     84      -5.7517      2.00000
     85      -5.6555      2.00000
     86      -5.5928      2.00000
     87      -5.5818      2.00000
     88      -5.5484      2.00000
     89      -5.5110      2.00000
     90      -5.4603      2.00000
     91      -5.4125      2.00000
     92      -5.3731      2.00000
     93      -5.2125      2.00000
     94      -5.1968      2.00000
     95      -5.1003      2.00000
     96      -5.0978      2.00000
     97      -4.8523      2.00000
     98      -4.8319      2.00000
     99      -4.7714      2.00000
    100      -4.7249      2.00000
    101      -4.6766      2.00000
    102      -4.6636      2.00000
    103      -4.6122      2.00000
    104      -4.5627      2.00000
    105      -4.5484      2.00000
    106      -4.5133      2.00000
    107      -4.4856      2.00000
    108      -4.4496      2.00000
    109      -4.2629      2.00000
    110      -4.2411      2.00000
    111      -4.2073      2.00000
    112      -4.2027      2.00000
    113      -4.1596      2.00000
    114      -4.0610      2.00000
    115      -4.0585      2.00000
    116      -4.0031      2.00000
    117      -3.4906      2.00000
    118      -3.2136      2.00000
    119      -3.0637      2.00000
    120      -2.9905      2.00000
    121      -2.6190      2.00000
    122      -2.6130      2.00000
    123      -2.5449      2.00000
    124      -2.5346      2.00000
    125      -2.4480      2.00000
    126      -2.4234      2.00000
    127      -2.4093      2.00000
    128      -2.3026      2.00000
    129      -2.3009      2.00000
    130      -2.2649      2.00000
    131      -2.2505      2.00000
    132      -2.1940      2.00000
    133      -2.1839      2.00000
    134      -2.1625      2.00000
    135      -2.1173      2.00000
    136      -2.1041      2.00000
    137      -2.0182      2.00000
    138      -2.0166      2.00000
    139      -1.9462      2.00000
    140      -1.9219      2.00000
    141      -1.8354      2.00000
    142      -1.8164      2.00000
    143      -1.7747      2.00000
    144      -1.7218      2.00000
    145      -1.4762      2.00000
    146      -1.4482      2.00000
    147      -1.2757      2.00000
    148      -1.2673      2.00000
    149      -1.1786      2.00000
    150      -1.1450      2.00000
    151      -1.0650      2.00000
    152      -1.0279      2.00001
    153      -1.0077      2.00005
    154      -0.8862      2.01516
    155      -0.8649      2.02865
    156      -0.8235      2.06434
    157       3.5514      0.00000
    158       3.5778      0.00000
    159       3.7216      0.00000
    160       3.7612      0.00000
    161       3.8029      0.00000
    162       3.8605      0.00000
    163       3.9232      0.00000
    164       3.9614      0.00000
    165       4.1997      0.00000
    166       4.2077      0.00000
    167       4.2892      0.00000
    168       4.3684      0.00000
    169       4.9102      0.00000
    170       5.3486      0.00000
    171       5.5831      0.00000
    172       5.7674      0.00000
    173       6.0277      0.00000
    174       6.1437      0.00000
    175       6.1577      0.00000
    176       6.3171      0.00000
    177       6.3370      0.00000
    178       6.4092      0.00000
    179       6.5728      0.00000
    180       6.7104      0.00000
    181       6.9481      0.00000
    182       6.9756      0.00000
    183       7.1230      0.00000
    184       7.1972      0.00000
    185       7.6621      0.00000
    186       7.6809      0.00000
    187       7.8115      0.00000
    188       7.9201      0.00000
    189       7.9326      0.00000
    190       8.0568      0.00000
    191       8.0909      0.00000
    192       8.1268      0.00000
    193       8.2228      0.00000
    194       8.2399      0.00000
    195       8.3947      0.00000
    196       8.5070      0.00000
    197       8.5412      0.00000
    198       8.6673      0.00000
    199       8.8115      0.00000
    200       8.8986      0.00000
    201       8.9009      0.00000
    202       9.0835      0.00000
    203       9.1819      0.00000
    204       9.2041      0.00000
    205       9.2533      0.00000
    206       9.4716      0.00000
    207       9.5534      0.00000
    208       9.6835      0.00000
    209       9.7508      0.00000
    210       9.8045      0.00000
    211       9.8839      0.00000
    212       9.9219      0.00000
    213       9.9904      0.00000
    214      10.0904      0.00000
    215      10.1245      0.00000
    216      10.2173      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0213      2.00000
      2     -21.9997      2.00000
      3     -21.9689      2.00000
      4     -21.9565      2.00000
      5     -21.8794      2.00000
      6     -21.8755      2.00000
      7     -21.8434      2.00000
      8     -21.8358      2.00000
      9     -21.8127      2.00000
     10     -21.8013      2.00000
     11     -21.7862      2.00000
     12     -21.7752      2.00000
     13     -20.0361      2.00000
     14     -20.0333      2.00000
     15     -20.0323      2.00000
     16     -20.0310      2.00000
     17     -19.7809      2.00000
     18     -19.7545      2.00000
     19     -19.7018      2.00000
     20     -19.6876      2.00000
     21     -19.6037      2.00000
     22     -19.6015      2.00000
     23     -19.5489      2.00000
     24     -19.5457      2.00000
     25     -19.5061      2.00000
     26     -19.5010      2.00000
     27     -19.4688      2.00000
     28     -19.4641      2.00000
     29     -14.4671      2.00000
     30     -14.4652      2.00000
     31     -14.4638      2.00000
     32     -14.4628      2.00000
     33      -9.8350      2.00000
     34      -9.8033      2.00000
     35      -9.7485      2.00000
     36      -9.7153      2.00000
     37      -9.6363      2.00000
     38      -9.6266      2.00000
     39      -9.5849      2.00000
     40      -9.5575      2.00000
     41      -9.3843      2.00000
     42      -9.2967      2.00000
     43      -9.2653      2.00000
     44      -9.2205      2.00000
     45      -8.7165      2.00000
     46      -8.7079      2.00000
     47      -8.5836      2.00000
     48      -8.5769      2.00000
     49      -8.4114      2.00000
     50      -8.3598      2.00000
     51      -8.3027      2.00000
     52      -8.2770      2.00000
     53      -8.2100      2.00000
     54      -8.1350      2.00000
     55      -8.1121      2.00000
     56      -7.9857      2.00000
     57      -7.5384      2.00000
     58      -7.5198      2.00000
     59      -7.4931      2.00000
     60      -7.4708      2.00000
     61      -7.3993      2.00000
     62      -7.3759      2.00000
     63      -7.3624      2.00000
     64      -7.3453      2.00000
     65      -7.0977      2.00000
     66      -7.0909      2.00000
     67      -7.0757      2.00000
     68      -7.0476      2.00000
     69      -6.7538      2.00000
     70      -6.6882      2.00000
     71      -6.6768      2.00000
     72      -6.6459      2.00000
     73      -6.5768      2.00000
     74      -6.5582      2.00000
     75      -6.4767      2.00000
     76      -6.4302      2.00000
     77      -6.3221      2.00000
     78      -6.3099      2.00000
     79      -6.2457      2.00000
     80      -6.2015      2.00000
     81      -5.9911      2.00000
     82      -5.9277      2.00000
     83      -5.8113      2.00000
     84      -5.7804      2.00000
     85      -5.6424      2.00000
     86      -5.6113      2.00000
     87      -5.5741      2.00000
     88      -5.5397      2.00000
     89      -5.5040      2.00000
     90      -5.4855      2.00000
     91      -5.4170      2.00000
     92      -5.3657      2.00000
     93      -5.2247      2.00000
     94      -5.1650      2.00000
     95      -5.1195      2.00000
     96      -5.1044      2.00000
     97      -4.8883      2.00000
     98      -4.8303      2.00000
     99      -4.7785      2.00000
    100      -4.7382      2.00000
    101      -4.6979      2.00000
    102      -4.6700      2.00000
    103      -4.6245      2.00000
    104      -4.6135      2.00000
    105      -4.5849      2.00000
    106      -4.5144      2.00000
    107      -4.4632      2.00000
    108      -4.4262      2.00000
    109      -4.2673      2.00000
    110      -4.2495      2.00000
    111      -4.2407      2.00000
    112      -4.2173      2.00000
    113      -4.1139      2.00000
    114      -4.0412      2.00000
    115      -4.0115      2.00000
    116      -3.8826      2.00000
    117      -3.3341      2.00000
    118      -3.1318      2.00000
    119      -2.9359      2.00000
    120      -2.8806      2.00000
    121      -2.8056      2.00000
    122      -2.7654      2.00000
    123      -2.6222      2.00000
    124      -2.5352      2.00000
    125      -2.4792      2.00000
    126      -2.4240      2.00000
    127      -2.3668      2.00000
    128      -2.3335      2.00000
    129      -2.2985      2.00000
    130      -2.2726      2.00000
    131      -2.2431      2.00000
    132      -2.2128      2.00000
    133      -2.1741      2.00000
    134      -2.1126      2.00000
    135      -2.0769      2.00000
    136      -2.0487      2.00000
    137      -2.0144      2.00000
    138      -1.9910      2.00000
    139      -1.9601      2.00000
    140      -1.9281      2.00000
    141      -1.8607      2.00000
    142      -1.7998      2.00000
    143      -1.7559      2.00000
    144      -1.7384      2.00000
    145      -1.4827      2.00000
    146      -1.4491      2.00000
    147      -1.3473      2.00000
    148      -1.2901      2.00000
    149      -1.2339      2.00000
    150      -1.1681      2.00000
    151      -1.1341      2.00000
    152      -1.1051      2.00000
    153      -0.9580      2.00077
    154      -0.8916      2.01268
    155      -0.8309      2.05852
    156      -0.7749      2.02389
    157       3.5984      0.00000
    158       3.6424      0.00000
    159       3.7043      0.00000
    160       3.7625      0.00000
    161       3.8292      0.00000
    162       3.8764      0.00000
    163       3.9054      0.00000
    164       3.9483      0.00000
    165       4.1331      0.00000
    166       4.2158      0.00000
    167       4.2610      0.00000
    168       4.3323      0.00000
    169       5.0676      0.00000
    170       5.4343      0.00000
    171       5.5028      0.00000
    172       5.7121      0.00000
    173       5.8472      0.00000
    174       5.9911      0.00000
    175       6.0464      0.00000
    176       6.1648      0.00000
    177       6.3457      0.00000
    178       6.3965      0.00000
    179       6.4603      0.00000
    180       6.6037      0.00000
    181       7.0560      0.00000
    182       7.1060      0.00000
    183       7.2679      0.00000
    184       7.3387      0.00000
    185       7.6648      0.00000
    186       7.7630      0.00000
    187       7.8535      0.00000
    188       7.9509      0.00000
    189       8.0363      0.00000
    190       8.0692      0.00000
    191       8.1404      0.00000
    192       8.2205      0.00000
    193       8.3416      0.00000
    194       8.3684      0.00000
    195       8.4286      0.00000
    196       8.4788      0.00000
    197       8.6132      0.00000
    198       8.6654      0.00000
    199       8.8267      0.00000
    200       8.9426      0.00000
    201       9.0513      0.00000
    202       9.1145      0.00000
    203       9.1689      0.00000
    204       9.2757      0.00000
    205       9.3035      0.00000
    206       9.4119      0.00000
    207       9.5111      0.00000
    208       9.5718      0.00000
    209       9.6620      0.00000
    210       9.7462      0.00000
    211       9.8150      0.00000
    212       9.9004      0.00000
    213       9.9866      0.00000
    214      10.0334      0.00000
    215      10.1094      0.00000
    216      10.1505      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0226      2.00000
      2     -21.9976      2.00000
      3     -21.9707      2.00000
      4     -21.9549      2.00000
      5     -21.8794      2.00000
      6     -21.8770      2.00000
      7     -21.8425      2.00000
      8     -21.8361      2.00000
      9     -21.8122      2.00000
     10     -21.8015      2.00000
     11     -21.7849      2.00000
     12     -21.7764      2.00000
     13     -20.0362      2.00000
     14     -20.0334      2.00000
     15     -20.0321      2.00000
     16     -20.0310      2.00000
     17     -19.7826      2.00000
     18     -19.7522      2.00000
     19     -19.7044      2.00000
     20     -19.6844      2.00000
     21     -19.6057      2.00000
     22     -19.6022      2.00000
     23     -19.5481      2.00000
     24     -19.5448      2.00000
     25     -19.5067      2.00000
     26     -19.5004      2.00000
     27     -19.4695      2.00000
     28     -19.4637      2.00000
     29     -14.4671      2.00000
     30     -14.4652      2.00000
     31     -14.4638      2.00000
     32     -14.4628      2.00000
     33      -9.8351      2.00000
     34      -9.8017      2.00000
     35      -9.7511      2.00000
     36      -9.7140      2.00000
     37      -9.6374      2.00000
     38      -9.6264      2.00000
     39      -9.5841      2.00000
     40      -9.5576      2.00000
     41      -9.3838      2.00000
     42      -9.2985      2.00000
     43      -9.2640      2.00000
     44      -9.2204      2.00000
     45      -8.7196      2.00000
     46      -8.7050      2.00000
     47      -8.5852      2.00000
     48      -8.5751      2.00000
     49      -8.4112      2.00000
     50      -8.3614      2.00000
     51      -8.3020      2.00000
     52      -8.2768      2.00000
     53      -8.2094      2.00000
     54      -8.1327      2.00000
     55      -8.1130      2.00000
     56      -7.9869      2.00000
     57      -7.5398      2.00000
     58      -7.5202      2.00000
     59      -7.4932      2.00000
     60      -7.4690      2.00000
     61      -7.3987      2.00000
     62      -7.3762      2.00000
     63      -7.3643      2.00000
     64      -7.3442      2.00000
     65      -7.0984      2.00000
     66      -7.0903      2.00000
     67      -7.0758      2.00000
     68      -7.0471      2.00000
     69      -6.7535      2.00000
     70      -6.6908      2.00000
     71      -6.6786      2.00000
     72      -6.6462      2.00000
     73      -6.5754      2.00000
     74      -6.5550      2.00000
     75      -6.4763      2.00000
     76      -6.4304      2.00000
     77      -6.3236      2.00000
     78      -6.3075      2.00000
     79      -6.2453      2.00000
     80      -6.2032      2.00000
     81      -5.9906      2.00000
     82      -5.9282      2.00000
     83      -5.8137      2.00000
     84      -5.7782      2.00000
     85      -5.6432      2.00000
     86      -5.6100      2.00000
     87      -5.5746      2.00000
     88      -5.5412      2.00000
     89      -5.5040      2.00000
     90      -5.4847      2.00000
     91      -5.4173      2.00000
     92      -5.3654      2.00000
     93      -5.2245      2.00000
     94      -5.1636      2.00000
     95      -5.1193      2.00000
     96      -5.1055      2.00000
     97      -4.8893      2.00000
     98      -4.8297      2.00000
     99      -4.7769      2.00000
    100      -4.7408      2.00000
    101      -4.6962      2.00000
    102      -4.6690      2.00000
    103      -4.6267      2.00000
    104      -4.6118      2.00000
    105      -4.5845      2.00000
    106      -4.5146      2.00000
    107      -4.4635      2.00000
    108      -4.4272      2.00000
    109      -4.2669      2.00000
    110      -4.2487      2.00000
    111      -4.2413      2.00000
    112      -4.2165      2.00000
    113      -4.1162      2.00000
    114      -4.0410      2.00000
    115      -4.0114      2.00000
    116      -3.8823      2.00000
    117      -3.3349      2.00000
    118      -3.1316      2.00000
    119      -2.9336      2.00000
    120      -2.8796      2.00000
    121      -2.8053      2.00000
    122      -2.7639      2.00000
    123      -2.6226      2.00000
    124      -2.5377      2.00000
    125      -2.4784      2.00000
    126      -2.4246      2.00000
    127      -2.3674      2.00000
    128      -2.3333      2.00000
    129      -2.2984      2.00000
    130      -2.2737      2.00000
    131      -2.2440      2.00000
    132      -2.2125      2.00000
    133      -2.1750      2.00000
    134      -2.1127      2.00000
    135      -2.0791      2.00000
    136      -2.0474      2.00000
    137      -2.0136      2.00000
    138      -1.9909      2.00000
    139      -1.9614      2.00000
    140      -1.9279      2.00000
    141      -1.8613      2.00000
    142      -1.8007      2.00000
    143      -1.7523      2.00000
    144      -1.7389      2.00000
    145      -1.4830      2.00000
    146      -1.4484      2.00000
    147      -1.3491      2.00000
    148      -1.2871      2.00000
    149      -1.2339      2.00000
    150      -1.1688      2.00000
    151      -1.1344      2.00000
    152      -1.1049      2.00000
    153      -0.9557      2.00086
    154      -0.8933      2.01194
    155      -0.8309      2.05853
    156      -0.7757      2.02635
    157       3.5977      0.00000
    158       3.6440      0.00000
    159       3.7030      0.00000
    160       3.7644      0.00000
    161       3.8258      0.00000
    162       3.8756      0.00000
    163       3.9080      0.00000
    164       3.9489      0.00000
    165       4.1326      0.00000
    166       4.2145      0.00000
    167       4.2631      0.00000
    168       4.3316      0.00000
    169       5.0673      0.00000
    170       5.4353      0.00000
    171       5.5028      0.00000
    172       5.7115      0.00000
    173       5.8471      0.00000
    174       5.9889      0.00000
    175       6.0475      0.00000
    176       6.1655      0.00000
    177       6.3452      0.00000
    178       6.3972      0.00000
    179       6.4607      0.00000
    180       6.6040      0.00000
    181       7.0561      0.00000
    182       7.1046      0.00000
    183       7.2681      0.00000
    184       7.3397      0.00000
    185       7.6642      0.00000
    186       7.7638      0.00000
    187       7.8535      0.00000
    188       7.9516      0.00000
    189       8.0362      0.00000
    190       8.0675      0.00000
    191       8.1404      0.00000
    192       8.2205      0.00000
    193       8.3416      0.00000
    194       8.3692      0.00000
    195       8.4293      0.00000
    196       8.4793      0.00000
    197       8.6128      0.00000
    198       8.6653      0.00000
    199       8.8257      0.00000
    200       8.9430      0.00000
    201       9.0519      0.00000
    202       9.1142      0.00000
    203       9.1681      0.00000
    204       9.2765      0.00000
    205       9.3034      0.00000
    206       9.4117      0.00000
    207       9.5100      0.00000
    208       9.5729      0.00000
    209       9.6611      0.00000
    210       9.7455      0.00000
    211       9.8144      0.00000
    212       9.8993      0.00000
    213       9.9882      0.00000
    214      10.0327      0.00000
    215      10.1090      0.00000
    216      10.1509      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.097  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.562   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.569   0.000   5.141
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.555   0.000   5.125
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.132
 18        1.570   3.561   0.000   5.131
 19        1.570   3.561   0.000   5.131
 20        1.570   3.562   0.000   5.132
 21        1.570   3.563   0.000   5.133
 22        1.570   3.562   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.709   0.000   2.583
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.626   0.044   0.000   0.670
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.663
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.942 131.268  39.663 249.873

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.52: real time    7.53
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.11200 -2965.87810 -3818.85023    -0.67584     1.09841    -0.47889
  Hartree  3196.34011  3661.10046  3275.31488    -0.06149     0.08400     0.09536
  E(xc)   -1437.40788 -1435.01042 -1436.88525    -0.00081     0.00106    -0.00074
  Local   -3195.30361 -4499.51864 -3310.02930     0.57725    -0.89804     0.19096
  n-local  -948.41054  -979.39796  -965.28214     0.01132    -0.03122     0.03163
  augment   313.69296   319.30140   317.86861     0.00691    -0.00594    -0.00102
  Kinetic  5261.09642  5254.36621  5293.45172     0.08365    -0.14701     0.04756
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.08920     0.15670     0.78203    -0.05900     0.10126    -0.11514
  in kB       2.28372     0.32855     1.63967    -0.12371     0.21230    -0.24142
  external pressure =        1.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.884E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.205E-02 -.786E-03 0.809E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.998E-03 0.966E-04 -.392E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.207E-02 0.148E-04 0.680E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.122E-02 -.233E-03 -.846E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.747E+01 -.117E+02   0.107E-02 -.185E-03 0.659E-03
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 -----------------------------------------------------------------------------------------------
   0.280E+00 -.708E+00 -.871E+02   -.259E-12 -.330E-12 -.103E-12   -.281E+00 0.707E+00 0.869E+02   -.583E-04 -.178E-04 0.562E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.004317      0.007373      0.001499
      5.85174      4.41008      7.77832         0.007621     -0.001594      0.003453
      7.23227      0.58482      2.05292        -0.009997      0.001004      0.002311
      1.49040      7.06570      7.77832         0.009411     -0.000146      0.001919
      1.17849      1.78907      2.03720         0.000450      0.010389      0.003042
      7.54419      5.86146      7.76259         0.000703     -0.007014      0.002700
      5.53982      2.03619      2.03720        -0.003786     -0.005461      0.002926
      3.18285      5.61433      7.76259         0.003561      0.005676      0.002253
      3.88750      5.58035      0.47905         0.276449     -0.090460     -0.117980
      4.83517      2.07017      6.20445         0.000753     -0.000561     -0.001024
      8.24884      5.89543      0.47905        -0.008451     -0.004348      0.000670
      0.47384      1.75509      6.20445         0.002463      0.001834     -0.001415
      2.19921      7.04183      0.44383         0.111681     -0.087732      0.031715
      6.52346      0.60869      6.16923        -0.003729      0.000768     -0.000589
      6.56055      4.43396      0.44383        -0.003135     -0.002876     -0.001107
      2.16213      3.21657      6.16923        -0.002217      0.000158     -0.001127
      4.95944      4.93485      3.06032         0.001119     -0.003157     -0.011068
      3.76324      2.71567      8.78572        -0.000851      0.007459     -0.003291
      0.59810      6.54093      3.06032         0.000063      0.005198     -0.002209
      8.12457      1.10959      8.78572        -0.002446     -0.003746     -0.008207
      4.40000      4.87738      5.22096         0.001150     -0.006720     -0.000230
      4.32268      2.77314     10.94636         0.000408      0.009712      0.005326
      0.03866      6.59841      5.22096        -0.000911      0.005772      0.006540
      8.68401      1.05212     10.94636        -0.001521     -0.006403     -0.000552
      2.37244      2.12406      1.73943         0.012444     -0.022385     -0.016100
      6.35023      5.52646      7.46483        -0.013391      0.017716     -0.014246
      6.73378      1.70120      1.73943         0.016722      0.014307     -0.013366
      1.98889      5.94933      7.46483        -0.016710     -0.015499     -0.014393
      2.81918      6.04831      0.95156        -0.473267      0.152958      0.144309
      5.91099      1.60222      6.67695         0.006264      0.007053      0.013262
      7.17302      5.42748      0.95156         0.002085      0.012384      0.012107
      1.54966      2.22304      6.67695         0.004859     -0.008229      0.013528
      4.70718      4.30298      4.13649        -0.002436      0.013056      0.008367
      4.01549      3.34754      9.86189        -0.000561     -0.016862      0.001767
      0.34584      7.17281      4.13649         0.000388     -0.016028      0.000672
      8.37683      0.47772      9.86189         0.002124      0.014514      0.008844
      2.98832      1.39735      1.17067        -0.003003      0.000888      0.000874
      5.73435      6.25318      6.89606         0.000938     -0.002185      0.001026
      7.34966      2.42791      1.17067        -0.000865     -0.002291      0.001150
      1.37301      5.22261      6.89606         0.001063      0.002271      0.001051
      2.37727      5.57205      1.85315         0.061765      0.035132     -0.050369
      6.34540      2.07847      7.57855        -0.000164     -0.001191     -0.000508
      6.73861      5.90374      1.85315         0.000506     -0.000921     -0.000064
      1.98406      1.74679      7.57855        -0.000396      0.001012     -0.000562
      4.76269      3.19589      4.11436        -0.000092      0.001210     -0.001459
      3.95998      4.45464      9.83976         0.000040     -0.001002     -0.003257
      0.40136      0.62937      4.11436        -0.000170     -0.000848     -0.001259
      8.32132      7.02115      9.83976         0.000447      0.001057     -0.001051
      0.71609      4.85159      3.46300        -0.000204      0.003494      0.000736
      8.00658      2.79893      9.18840         0.000814     -0.002755      0.001368
      5.07743      6.62420      3.46300        -0.000468     -0.001258      0.002536
      3.64524      1.02633      9.18840         0.001014      0.000811      0.001448
      0.74117      3.15247      3.13074        -0.002640      0.007243      0.007423
      7.98150      4.49805      8.85614         0.003043     -0.007782      0.008196
      5.10251      0.67279      3.13074        -0.002731     -0.007254      0.007903
      3.62016      6.97773      8.85614         0.003263      0.008448      0.007425
      1.38574      3.72703      4.60455        -0.003157      0.002930     -0.007582
      7.33694      3.92350     10.32994         0.003313     -0.002816     -0.007366
      5.74708      0.09823      4.60455        -0.002357     -0.002824     -0.007221
      2.97560      7.55229     10.32994        -0.005392      0.001374      0.003364
      7.95018      4.68042      4.99747         0.003827     -0.003646     -0.001632
      0.77249      2.97011     10.72287        -0.003979      0.003524     -0.001520
      3.58884      6.79537      4.99747         0.003443      0.004218     -0.001737
      5.13383      0.85515     10.72287        -0.003173     -0.004150     -0.001067
      8.13240      3.03149      5.17369        -0.000732      0.006906     -0.004046
      0.59027      4.61903     10.89909         0.001524     -0.005574     -0.003394
      3.77106      0.79377      5.17369        -0.000585     -0.007070     -0.003974
      4.95161      6.85675     10.89909         0.005195      0.012065     -0.008561
      0.63090      3.88174      3.88237         0.009376     -0.005539     -0.000914
      8.09177      3.76879      9.60776        -0.009227      0.005437     -0.001398
      4.99224      7.59405      3.88237         0.009143      0.004965     -0.001500
      3.73043      0.05648      9.60776        -0.006866     -0.003626     -0.008268
      8.04581      3.79255      4.47702        -0.010716     -0.004387      0.003431
      0.67686      3.85797     10.20242         0.010745      0.004184      0.003850
      3.68447      0.03271      4.47702        -0.010726      0.004318      0.004076
      5.03820      7.61781     10.20242         0.009387     -0.006875      0.005863
      4.72373      3.82033      1.26521         0.009899     -0.016816      0.005984
      3.99894      3.83020      6.99060        -0.000928     -0.000513     -0.002492
      0.36239      0.00493      1.26521         0.016955     -0.008876     -0.004613
      8.36028      7.64559      6.99060        -0.000120      0.000602     -0.002196
 -----------------------------------------------------------------------------------
    total drift:                               -0.000970     -0.000751     -0.157427


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62013052 eV

  energy  without entropy=     -482.63744717  energy(sigma->0) =     -482.62590273

 d Force =-0.1003151E-02[-0.367E-02, 0.166E-02]  d Energy =-0.1014805E-02 0.117E-04
 d Force =-0.6924702E+00[-0.693E+00,-0.692E+00]  d Ewald  =-0.6924626E+00-0.761E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  28/ 66
  Displacement:        1/  2
  Total:              55/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.03: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.89
     LOOP+:  cpu time   46.73: real time   57.99


----------------------------------------- Iteration   57(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.75: real time    4.76
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.85: real time    4.86

 eigenvalue-minimisations  :  3936
 total energy-change (2. order) :-0.3155850E-03  (-0.3522689E-01)
 number of electron     312.0020649 magnetization 
 augmentation part       51.5858909 magnetization 

 Broyden mixing:
  rms(total) = 0.19753E-01    rms(broyden)= 0.19711E-01
  rms(prec ) = 0.22757E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.44005542
  -Hartree energ DENC   =    -10132.34013800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33157112
  PAW double counting   =     28144.19623371   -28905.33734682
  entropy T*S    EENTRO =         0.01715376
  eigenvalues    EBANDS =     -2544.43706275
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62044592 eV

  energy without entropy =     -482.63759967  energy(sigma->0) =     -482.62616384


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.69: real time    5.70
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.78: real time    5.79

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) :-0.5843717E-05  (-0.5479761E-03)
 number of electron     312.0020650 magnetization 
 augmentation part       51.5855776 magnetization 

 Broyden mixing:
  rms(total) = 0.12640E-01    rms(broyden)= 0.12637E-01
  rms(prec ) = 0.14216E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5563
  1.5563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.44005542
  -Hartree energ DENC   =    -10132.29105754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32719587
  PAW double counting   =     28142.67927175   -28903.82615249
  entropy T*S    EENTRO =         0.01715495
  eigenvalues    EBANDS =     -2544.47600735
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62045176 eV

  energy without entropy =     -482.63760671  energy(sigma->0) =     -482.62617008


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.97: real time    5.97
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.05: real time    6.06

 eigenvalue-minimisations  :  5112
 total energy-change (2. order) : 0.1824637E-03  (-0.4082818E-04)
 number of electron     312.0020650 magnetization 
 augmentation part       51.5861589 magnetization 

 Broyden mixing:
  rms(total) = 0.49036E-02    rms(broyden)= 0.49020E-02
  rms(prec ) = 0.57626E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5834
  0.8463  2.3205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.44005542
  -Hartree energ DENC   =    -10132.26305044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32477983
  PAW double counting   =     28141.01341528   -28902.15276582
  entropy T*S    EENTRO =         0.01718388
  eigenvalues    EBANDS =     -2544.50897508
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62026930 eV

  energy without entropy =     -482.63745318  energy(sigma->0) =     -482.62599726


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.60: real time    5.61
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.68: real time    5.70

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.2710108E-04  (-0.1493391E-04)
 number of electron     312.0020650 magnetization 
 augmentation part       51.5859058 magnetization 

 Broyden mixing:
  rms(total) = 0.14883E-02    rms(broyden)= 0.14874E-02
  rms(prec ) = 0.18449E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4157
  2.3130  0.9671  0.9671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.44005542
  -Hartree energ DENC   =    -10132.29298865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32610667
  PAW double counting   =     28139.98798847   -28901.12925576
  entropy T*S    EENTRO =         0.01716790
  eigenvalues    EBANDS =     -2544.47840388
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62024220 eV

  energy without entropy =     -482.63741009  energy(sigma->0) =     -482.62596483


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(   5)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.62: real time    5.62
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.70: real time    5.71

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) :-0.2565516E-06  (-0.4012068E-05)
 number of electron     312.0020650 magnetization 
 augmentation part       51.5860338 magnetization 

 Broyden mixing:
  rms(total) = 0.91231E-03    rms(broyden)= 0.91164E-03
  rms(prec ) = 0.10978E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3553
  2.3075  1.2776  0.9180  0.9180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.44005542
  -Hartree energ DENC   =    -10132.29421763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32618847
  PAW double counting   =     28139.84525501   -28900.98386838
  entropy T*S    EENTRO =         0.01716343
  eigenvalues    EBANDS =     -2544.47990641
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62024245 eV

  energy without entropy =     -482.63740588  energy(sigma->0) =     -482.62596359


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.61: real time    5.62
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.65: real time    5.66

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) : 0.1273293E-06  (-0.5021924E-06)
 number of electron     312.0020650 magnetization 
 augmentation part       51.5860338 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.44005542
  -Hartree energ DENC   =    -10132.30514613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32674566
  PAW double counting   =     28139.76971182   -28900.91146346
  entropy T*S    EENTRO =         0.01716158
  eigenvalues    EBANDS =     -2544.46639487
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62024232 eV

  energy without entropy =     -482.63740391  energy(sigma->0) =     -482.62596285


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8700
   2-  1s   -505.8677
   3-  1s   -505.8706
   4-  1s   -505.8688
   5-  1s   -506.0298
   6-  1s   -506.0260
   7-  1s   -506.0273
   8-  1s   -506.0259
   9-  1s   -506.0085
  10-  1s   -506.0306
  11-  1s   -506.0339
  12-  1s   -506.0313
  13-  1s   -506.1745
  14-  1s   -506.1462
  15-  1s   -506.1459
  16-  1s   -506.1461
  17-  1s   -505.9707
  18-  1s   -505.9711
  19-  1s   -505.9776
  20-  1s   -505.9754
  21-  1s   -505.9143
  22-  1s   -505.9116
  23-  1s   -505.9182
  24-  1s   -505.9189
  25-  1s   -267.2603
  26-  1s   -267.2562
  27-  1s   -267.2578
  28-  1s   -267.2568
  29-  1s   -267.3786
  30-  1s   -267.3733
  31-  1s   -267.3744
  32-  1s   -267.3736
  33-  1s   -267.2725
  34-  1s   -267.2705
  35-  1s   -267.2778
  36-  1s   -267.2771
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3157
  70-  1s   -378.3149
  71-  1s   -378.3138
  72-  1s   -378.3162
  73-  1s   -376.6144
  74-  1s   -376.6155
  75-  1s   -376.6143
  76-  1s   -376.6103
  77-  1s  -9518.5356  2s  -1151.9797  2p   -997.6300  3s   -123.5639  3p    -77.7612
     
  78-  1s  -9518.5407  2s  -1151.9848  2p   -997.6351  3s   -123.5695  3p    -77.7669
     
  79-  1s  -9518.5506  2s  -1151.9947  2p   -997.6449  3s   -123.5791  3p    -77.7764
     
  80-  1s  -9518.5426  2s  -1151.9866  2p   -997.6369  3s   -123.5712  3p    -77.7685
     

 E-fermi :  -0.6819     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0677      2.00000
      2     -22.0236      2.00000
      3     -21.9404      2.00000
      4     -21.9354      2.00000
      5     -21.8675      2.00000
      6     -21.8669      2.00000
      7     -21.8349      2.00000
      8     -21.8230      2.00000
      9     -21.8080      2.00000
     10     -21.7901      2.00000
     11     -21.7841      2.00000
     12     -21.7670      2.00000
     13     -20.0413      2.00000
     14     -20.0345      2.00000
     15     -20.0316      2.00000
     16     -20.0307      2.00000
     17     -19.8430      2.00000
     18     -19.7908      2.00000
     19     -19.6562      2.00000
     20     -19.6466      2.00000
     21     -19.5970      2.00000
     22     -19.5797      2.00000
     23     -19.5549      2.00000
     24     -19.5421      2.00000
     25     -19.5178      2.00000
     26     -19.4682      2.00000
     27     -19.4669      2.00000
     28     -19.4647      2.00000
     29     -14.4694      2.00000
     30     -14.4684      2.00000
     31     -14.4616      2.00000
     32     -14.4607      2.00000
     33      -9.9383      2.00000
     34      -9.8861      2.00000
     35      -9.8659      2.00000
     36      -9.8064      2.00000
     37      -9.7419      2.00000
     38      -9.6713      2.00000
     39      -9.6000      2.00000
     40      -9.5927      2.00000
     41      -9.2720      2.00000
     42      -9.1526      2.00000
     43      -9.1298      2.00000
     44      -9.0407      2.00000
     45      -8.5985      2.00000
     46      -8.5968      2.00000
     47      -8.5915      2.00000
     48      -8.5709      2.00000
     49      -8.5235      2.00000
     50      -8.5215      2.00000
     51      -8.2629      2.00000
     52      -8.2467      2.00000
     53      -8.2328      2.00000
     54      -8.2253      2.00000
     55      -7.8144      2.00000
     56      -7.6445      2.00000
     57      -7.6280      2.00000
     58      -7.6096      2.00000
     59      -7.5376      2.00000
     60      -7.4425      2.00000
     61      -7.4293      2.00000
     62      -7.4197      2.00000
     63      -7.3516      2.00000
     64      -7.3359      2.00000
     65      -7.1527      2.00000
     66      -7.1362      2.00000
     67      -7.1293      2.00000
     68      -7.0483      2.00000
     69      -6.8045      2.00000
     70      -6.7691      2.00000
     71      -6.7386      2.00000
     72      -6.7277      2.00000
     73      -6.6509      2.00000
     74      -6.5490      2.00000
     75      -6.4856      2.00000
     76      -6.3969      2.00000
     77      -6.2652      2.00000
     78      -6.2064      2.00000
     79      -6.1097      2.00000
     80      -6.0824      2.00000
     81      -6.0523      2.00000
     82      -5.9062      2.00000
     83      -5.7568      2.00000
     84      -5.7148      2.00000
     85      -5.6803      2.00000
     86      -5.5967      2.00000
     87      -5.5739      2.00000
     88      -5.5536      2.00000
     89      -5.4946      2.00000
     90      -5.4477      2.00000
     91      -5.4175      2.00000
     92      -5.4024      2.00000
     93      -5.3014      2.00000
     94      -5.2339      2.00000
     95      -5.1429      2.00000
     96      -5.0652      2.00000
     97      -4.9863      2.00000
     98      -4.9589      2.00000
     99      -4.8242      2.00000
    100      -4.7695      2.00000
    101      -4.7542      2.00000
    102      -4.6327      2.00000
    103      -4.5848      2.00000
    104      -4.5683      2.00000
    105      -4.5179      2.00000
    106      -4.4813      2.00000
    107      -4.4386      2.00000
    108      -4.4185      2.00000
    109      -4.2604      2.00000
    110      -4.2428      2.00000
    111      -4.2032      2.00000
    112      -4.1350      2.00000
    113      -4.0985      2.00000
    114      -3.8953      2.00000
    115      -3.7727      2.00000
    116      -3.7672      2.00000
    117      -3.7464      2.00000
    118      -3.3499      2.00000
    119      -2.9822      2.00000
    120      -2.8445      2.00000
    121      -2.8098      2.00000
    122      -2.7218      2.00000
    123      -2.6723      2.00000
    124      -2.6615      2.00000
    125      -2.5896      2.00000
    126      -2.5066      2.00000
    127      -2.4752      2.00000
    128      -2.4426      2.00000
    129      -2.3623      2.00000
    130      -2.3126      2.00000
    131      -2.2911      2.00000
    132      -2.2888      2.00000
    133      -2.2025      2.00000
    134      -2.1677      2.00000
    135      -2.1071      2.00000
    136      -2.0871      2.00000
    137      -2.0761      2.00000
    138      -2.0559      2.00000
    139      -1.8699      2.00000
    140      -1.8647      2.00000
    141      -1.8266      2.00000
    142      -1.6547      2.00000
    143      -1.6420      2.00000
    144      -1.6293      2.00000
    145      -1.3540      2.00000
    146      -1.3063      2.00000
    147      -1.3056      2.00000
    148      -1.2423      2.00000
    149      -1.2399      2.00000
    150      -1.2147      2.00000
    151      -1.1644      2.00000
    152      -1.0574      2.00000
    153      -1.0282      2.00001
    154      -0.8146      2.06812
    155      -0.7456      1.87147
    156      -0.6959      1.23320
    157       3.5879      0.00000
    158       3.6277      0.00000
    159       3.6912      0.00000
    160       3.7619      0.00000
    161       3.7813      0.00000
    162       3.8886      0.00000
    163       4.0215      0.00000
    164       4.0707      0.00000
    165       4.1130      0.00000
    166       4.1261      0.00000
    167       4.2113      0.00000
    168       4.3913      0.00000
    169       4.6196      0.00000
    170       5.1050      0.00000
    171       5.7019      0.00000
    172       5.8614      0.00000
    173       6.0747      0.00000
    174       6.1388      0.00000
    175       6.3209      0.00000
    176       6.3986      0.00000
    177       6.5799      0.00000
    178       6.5968      0.00000
    179       6.7140      0.00000
    180       6.7666      0.00000
    181       6.8682      0.00000
    182       7.1124      0.00000
    183       7.1326      0.00000
    184       7.4115      0.00000
    185       7.4692      0.00000
    186       7.6095      0.00000
    187       7.7296      0.00000
    188       7.7431      0.00000
    189       7.8677      0.00000
    190       7.9215      0.00000
    191       8.0118      0.00000
    192       8.2316      0.00000
    193       8.2333      0.00000
    194       8.2642      0.00000
    195       8.3173      0.00000
    196       8.4373      0.00000
    197       8.5589      0.00000
    198       8.7076      0.00000
    199       8.7354      0.00000
    200       8.7655      0.00000
    201       8.9243      0.00000
    202       9.0866      0.00000
    203       9.2595      0.00000
    204       9.2767      0.00000
    205       9.2804      0.00000
    206       9.3799      0.00000
    207       9.4435      0.00000
    208       9.5959      0.00000
    209       9.7453      0.00000
    210       9.7467      0.00000
    211       9.7611      0.00000
    212       9.9021      0.00000
    213       9.9973      0.00000
    214      10.1727      0.00000
    215      10.1806      0.00000
    216      10.1918      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0415      2.00000
      2     -22.0026      2.00000
      3     -21.9804      2.00000
      4     -21.9573      2.00000
      5     -21.8552      2.00000
      6     -21.8533      2.00000
      7     -21.8353      2.00000
      8     -21.8290      2.00000
      9     -21.8068      2.00000
     10     -21.7994      2.00000
     11     -21.7817      2.00000
     12     -21.7713      2.00000
     13     -20.0387      2.00000
     14     -20.0345      2.00000
     15     -20.0330      2.00000
     16     -20.0313      2.00000
     17     -19.8009      2.00000
     18     -19.7562      2.00000
     19     -19.7094      2.00000
     20     -19.6850      2.00000
     21     -19.5762      2.00000
     22     -19.5598      2.00000
     23     -19.5477      2.00000
     24     -19.5408      2.00000
     25     -19.5149      2.00000
     26     -19.4887      2.00000
     27     -19.4736      2.00000
     28     -19.4711      2.00000
     29     -14.4675      2.00000
     30     -14.4664      2.00000
     31     -14.4634      2.00000
     32     -14.4622      2.00000
     33      -9.9225      2.00000
     34      -9.8928      2.00000
     35      -9.8410      2.00000
     36      -9.8109      2.00000
     37      -9.7204      2.00000
     38      -9.6572      2.00000
     39      -9.6442      2.00000
     40      -9.6198      2.00000
     41      -9.2407      2.00000
     42      -9.1825      2.00000
     43      -9.0574      2.00000
     44      -9.0261      2.00000
     45      -8.6122      2.00000
     46      -8.6027      2.00000
     47      -8.5883      2.00000
     48      -8.5782      2.00000
     49      -8.4774      2.00000
     50      -8.4169      2.00000
     51      -8.3005      2.00000
     52      -8.2595      2.00000
     53      -8.2446      2.00000
     54      -8.1915      2.00000
     55      -8.1109      2.00000
     56      -7.9650      2.00000
     57      -7.5909      2.00000
     58      -7.5265      2.00000
     59      -7.4523      2.00000
     60      -7.4183      2.00000
     61      -7.4180      2.00000
     62      -7.3909      2.00000
     63      -7.3860      2.00000
     64      -7.3548      2.00000
     65      -7.1429      2.00000
     66      -7.1295      2.00000
     67      -7.0798      2.00000
     68      -7.0572      2.00000
     69      -6.7827      2.00000
     70      -6.7298      2.00000
     71      -6.6827      2.00000
     72      -6.6355      2.00000
     73      -6.5872      2.00000
     74      -6.5624      2.00000
     75      -6.4219      2.00000
     76      -6.3950      2.00000
     77      -6.3053      2.00000
     78      -6.2457      2.00000
     79      -6.2122      2.00000
     80      -6.1378      2.00000
     81      -5.9816      2.00000
     82      -5.8477      2.00000
     83      -5.8415      2.00000
     84      -5.7254      2.00000
     85      -5.6891      2.00000
     86      -5.6151      2.00000
     87      -5.5813      2.00000
     88      -5.5550      2.00000
     89      -5.5074      2.00000
     90      -5.4909      2.00000
     91      -5.4286      2.00000
     92      -5.4168      2.00000
     93      -5.1943      2.00000
     94      -5.1612      2.00000
     95      -5.1480      2.00000
     96      -5.0739      2.00000
     97      -4.8655      2.00000
     98      -4.8102      2.00000
     99      -4.7852      2.00000
    100      -4.6896      2.00000
    101      -4.6790      2.00000
    102      -4.6266      2.00000
    103      -4.6226      2.00000
    104      -4.5684      2.00000
    105      -4.5644      2.00000
    106      -4.5108      2.00000
    107      -4.4942      2.00000
    108      -4.4367      2.00000
    109      -4.2506      2.00000
    110      -4.2285      2.00000
    111      -4.1588      2.00000
    112      -4.1434      2.00000
    113      -4.1028      2.00000
    114      -4.0453      2.00000
    115      -4.0235      2.00000
    116      -3.9775      2.00000
    117      -3.6306      2.00000
    118      -3.2880      2.00000
    119      -3.2708      2.00000
    120      -3.1072      2.00000
    121      -2.6448      2.00000
    122      -2.6417      2.00000
    123      -2.5920      2.00000
    124      -2.5394      2.00000
    125      -2.4781      2.00000
    126      -2.4326      2.00000
    127      -2.3990      2.00000
    128      -2.3942      2.00000
    129      -2.3091      2.00000
    130      -2.2703      2.00000
    131      -2.2411      2.00000
    132      -2.1999      2.00000
    133      -2.1942      2.00000
    134      -2.1641      2.00000
    135      -2.1446      2.00000
    136      -2.1193      2.00000
    137      -2.0771      2.00000
    138      -2.0134      2.00000
    139      -1.9758      2.00000
    140      -1.8607      2.00000
    141      -1.8541      2.00000
    142      -1.7269      2.00000
    143      -1.6648      2.00000
    144      -1.6584      2.00000
    145      -1.3656      2.00000
    146      -1.2934      2.00000
    147      -1.2859      2.00000
    148      -1.2702      2.00000
    149      -1.1873      2.00000
    150      -1.1795      2.00000
    151      -1.0924      2.00000
    152      -1.0392      2.00001
    153      -0.9928      2.00010
    154      -0.9046      2.00719
    155      -0.8495      2.03925
    156      -0.8212      2.06410
    157       3.5999      0.00000
    158       3.6725      0.00000
    159       3.7448      0.00000
    160       3.8115      0.00000
    161       3.8478      0.00000
    162       3.8704      0.00000
    163       3.9481      0.00000
    164       3.9836      0.00000
    165       4.0920      0.00000
    166       4.1527      0.00000
    167       4.2198      0.00000
    168       4.3333      0.00000
    169       4.8236      0.00000
    170       5.2869      0.00000
    171       5.2956      0.00000
    172       5.6499      0.00000
    173       6.0306      0.00000
    174       6.0917      0.00000
    175       6.2627      0.00000
    176       6.3024      0.00000
    177       6.5863      0.00000
    178       6.6043      0.00000
    179       6.7461      0.00000
    180       6.8537      0.00000
    181       6.9323      0.00000
    182       7.0514      0.00000
    183       7.1400      0.00000
    184       7.2961      0.00000
    185       7.4431      0.00000
    186       7.5843      0.00000
    187       7.6266      0.00000
    188       7.8740      0.00000
    189       7.9657      0.00000
    190       7.9954      0.00000
    191       8.1640      0.00000
    192       8.1970      0.00000
    193       8.3440      0.00000
    194       8.4216      0.00000
    195       8.4651      0.00000
    196       8.5289      0.00000
    197       8.6287      0.00000
    198       8.7011      0.00000
    199       8.7903      0.00000
    200       8.9029      0.00000
    201       9.0019      0.00000
    202       9.1242      0.00000
    203       9.1618      0.00000
    204       9.2244      0.00000
    205       9.2475      0.00000
    206       9.2971      0.00000
    207       9.3237      0.00000
    208       9.5389      0.00000
    209       9.6524      0.00000
    210       9.7176      0.00000
    211       9.9636      0.00000
    212      10.0207      0.00000
    213      10.0667      0.00000
    214      10.0993      0.00000
    215      10.1418      0.00000
    216      10.1595      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0368      2.00000
      2     -22.0091      2.00000
      3     -21.9314      2.00000
      4     -21.9263      2.00000
      5     -21.9006      2.00000
      6     -21.8927      2.00000
      7     -21.8295      2.00000
      8     -21.8234      2.00000
      9     -21.8066      2.00000
     10     -21.7992      2.00000
     11     -21.7889      2.00000
     12     -21.7736      2.00000
     13     -20.0365      2.00000
     14     -20.0331      2.00000
     15     -20.0319      2.00000
     16     -20.0312      2.00000
     17     -19.8099      2.00000
     18     -19.7729      2.00000
     19     -19.6542      2.00000
     20     -19.6432      2.00000
     21     -19.6344      2.00000
     22     -19.6268      2.00000
     23     -19.5345      2.00000
     24     -19.5294      2.00000
     25     -19.4983      2.00000
     26     -19.4781      2.00000
     27     -19.4732      2.00000
     28     -19.4706      2.00000
     29     -14.4672      2.00000
     30     -14.4666      2.00000
     31     -14.4631      2.00000
     32     -14.4623      2.00000
     33      -9.8481      2.00000
     34      -9.7968      2.00000
     35      -9.7751      2.00000
     36      -9.7103      2.00000
     37      -9.6747      2.00000
     38      -9.6378      2.00000
     39      -9.5737      2.00000
     40      -9.5280      2.00000
     41      -9.4240      2.00000
     42      -9.2927      2.00000
     43      -9.2453      2.00000
     44      -9.2045      2.00000
     45      -8.7072      2.00000
     46      -8.6968      2.00000
     47      -8.5785      2.00000
     48      -8.5746      2.00000
     49      -8.4450      2.00000
     50      -8.4279      2.00000
     51      -8.2657      2.00000
     52      -8.2582      2.00000
     53      -8.2120      2.00000
     54      -8.1856      2.00000
     55      -8.0539      2.00000
     56      -7.9381      2.00000
     57      -7.5535      2.00000
     58      -7.5185      2.00000
     59      -7.4884      2.00000
     60      -7.4620      2.00000
     61      -7.4224      2.00000
     62      -7.3789      2.00000
     63      -7.3588      2.00000
     64      -7.3418      2.00000
     65      -7.1018      2.00000
     66      -7.0996      2.00000
     67      -7.0725      2.00000
     68      -7.0376      2.00000
     69      -6.7304      2.00000
     70      -6.6746      2.00000
     71      -6.6685      2.00000
     72      -6.6214      2.00000
     73      -6.5922      2.00000
     74      -6.5829      2.00000
     75      -6.4890      2.00000
     76      -6.4862      2.00000
     77      -6.3052      2.00000
     78      -6.2997      2.00000
     79      -6.2246      2.00000
     80      -6.2182      2.00000
     81      -6.0009      2.00000
     82      -5.9173      2.00000
     83      -5.7780      2.00000
     84      -5.7501      2.00000
     85      -5.6534      2.00000
     86      -5.5908      2.00000
     87      -5.5788      2.00000
     88      -5.5463      2.00000
     89      -5.5098      2.00000
     90      -5.4602      2.00000
     91      -5.4117      2.00000
     92      -5.3731      2.00000
     93      -5.2115      2.00000
     94      -5.1967      2.00000
     95      -5.0992      2.00000
     96      -5.0971      2.00000
     97      -4.8508      2.00000
     98      -4.8304      2.00000
     99      -4.7704      2.00000
    100      -4.7236      2.00000
    101      -4.6755      2.00000
    102      -4.6623      2.00000
    103      -4.6106      2.00000
    104      -4.5618      2.00000
    105      -4.5471      2.00000
    106      -4.5117      2.00000
    107      -4.4842      2.00000
    108      -4.4485      2.00000
    109      -4.2617      2.00000
    110      -4.2406      2.00000
    111      -4.2063      2.00000
    112      -4.2017      2.00000
    113      -4.1588      2.00000
    114      -4.0604      2.00000
    115      -4.0576      2.00000
    116      -4.0020      2.00000
    117      -3.4905      2.00000
    118      -3.2137      2.00000
    119      -3.0643      2.00000
    120      -2.9914      2.00000
    121      -2.6189      2.00000
    122      -2.6116      2.00000
    123      -2.5431      2.00000
    124      -2.5334      2.00000
    125      -2.4453      2.00000
    126      -2.4218      2.00000
    127      -2.4093      2.00000
    128      -2.3036      2.00000
    129      -2.3003      2.00000
    130      -2.2635      2.00000
    131      -2.2494      2.00000
    132      -2.1937      2.00000
    133      -2.1829      2.00000
    134      -2.1654      2.00000
    135      -2.1168      2.00000
    136      -2.1052      2.00000
    137      -2.0174      2.00000
    138      -2.0160      2.00000
    139      -1.9465      2.00000
    140      -1.9215      2.00000
    141      -1.8375      2.00000
    142      -1.8180      2.00000
    143      -1.7739      2.00000
    144      -1.7216      2.00000
    145      -1.4761      2.00000
    146      -1.4468      2.00000
    147      -1.2754      2.00000
    148      -1.2677      2.00000
    149      -1.1781      2.00000
    150      -1.1451      2.00000
    151      -1.0644      2.00000
    152      -1.0287      2.00001
    153      -1.0056      2.00005
    154      -0.8846      2.01467
    155      -0.8634      2.02774
    156      -0.8212      2.06406
    157       3.5434      0.00000
    158       3.5696      0.00000
    159       3.7206      0.00000
    160       3.7603      0.00000
    161       3.8013      0.00000
    162       3.8600      0.00000
    163       3.9204      0.00000
    164       3.9587      0.00000
    165       4.1970      0.00000
    166       4.2049      0.00000
    167       4.2880      0.00000
    168       4.3671      0.00000
    169       4.9109      0.00000
    170       5.3504      0.00000
    171       5.5834      0.00000
    172       5.7695      0.00000
    173       6.0287      0.00000
    174       6.1447      0.00000
    175       6.1582      0.00000
    176       6.3168      0.00000
    177       6.3374      0.00000
    178       6.4093      0.00000
    179       6.5731      0.00000
    180       6.7106      0.00000
    181       6.9491      0.00000
    182       6.9751      0.00000
    183       7.1238      0.00000
    184       7.1964      0.00000
    185       7.6626      0.00000
    186       7.6813      0.00000
    187       7.8115      0.00000
    188       7.9217      0.00000
    189       7.9341      0.00000
    190       8.0561      0.00000
    191       8.0917      0.00000
    192       8.1279      0.00000
    193       8.2227      0.00000
    194       8.2384      0.00000
    195       8.3930      0.00000
    196       8.5065      0.00000
    197       8.5413      0.00000
    198       8.6683      0.00000
    199       8.8123      0.00000
    200       8.8990      0.00000
    201       8.9021      0.00000
    202       9.0838      0.00000
    203       9.1808      0.00000
    204       9.2049      0.00000
    205       9.2529      0.00000
    206       9.4723      0.00000
    207       9.5540      0.00000
    208       9.6825      0.00000
    209       9.7512      0.00000
    210       9.8045      0.00000
    211       9.8841      0.00000
    212       9.9217      0.00000
    213       9.9901      0.00000
    214      10.0902      0.00000
    215      10.1241      0.00000
    216      10.2146      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0147      2.00000
      2     -21.9918      2.00000
      3     -21.9629      2.00000
      4     -21.9496      2.00000
      5     -21.8778      2.00000
      6     -21.8749      2.00000
      7     -21.8421      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8011      2.00000
     11     -21.7857      2.00000
     12     -21.7750      2.00000
     13     -20.0354      2.00000
     14     -20.0331      2.00000
     15     -20.0323      2.00000
     16     -20.0312      2.00000
     17     -19.7741      2.00000
     18     -19.7459      2.00000
     19     -19.6950      2.00000
     20     -19.6784      2.00000
     21     -19.6015      2.00000
     22     -19.5967      2.00000
     23     -19.5474      2.00000
     24     -19.5444      2.00000
     25     -19.5057      2.00000
     26     -19.5010      2.00000
     27     -19.4685      2.00000
     28     -19.4634      2.00000
     29     -14.4663      2.00000
     30     -14.4656      2.00000
     31     -14.4639      2.00000
     32     -14.4629      2.00000
     33      -9.8397      2.00000
     34      -9.8060      2.00000
     35      -9.7561      2.00000
     36      -9.7204      2.00000
     37      -9.6384      2.00000
     38      -9.6268      2.00000
     39      -9.5855      2.00000
     40      -9.5606      2.00000
     41      -9.3864      2.00000
     42      -9.2989      2.00000
     43      -9.2666      2.00000
     44      -9.2213      2.00000
     45      -8.7165      2.00000
     46      -8.7074      2.00000
     47      -8.5838      2.00000
     48      -8.5769      2.00000
     49      -8.4108      2.00000
     50      -8.3590      2.00000
     51      -8.3028      2.00000
     52      -8.2784      2.00000
     53      -8.2114      2.00000
     54      -8.1360      2.00000
     55      -8.1140      2.00000
     56      -7.9867      2.00000
     57      -7.5380      2.00000
     58      -7.5181      2.00000
     59      -7.4924      2.00000
     60      -7.4697      2.00000
     61      -7.3988      2.00000
     62      -7.3754      2.00000
     63      -7.3627      2.00000
     64      -7.3448      2.00000
     65      -7.0979      2.00000
     66      -7.0912      2.00000
     67      -7.0751      2.00000
     68      -7.0476      2.00000
     69      -6.7518      2.00000
     70      -6.6870      2.00000
     71      -6.6732      2.00000
     72      -6.6441      2.00000
     73      -6.5742      2.00000
     74      -6.5550      2.00000
     75      -6.4766      2.00000
     76      -6.4297      2.00000
     77      -6.3228      2.00000
     78      -6.3083      2.00000
     79      -6.2445      2.00000
     80      -6.1998      2.00000
     81      -5.9875      2.00000
     82      -5.9245      2.00000
     83      -5.8093      2.00000
     84      -5.7775      2.00000
     85      -5.6407      2.00000
     86      -5.6079      2.00000
     87      -5.5720      2.00000
     88      -5.5378      2.00000
     89      -5.5025      2.00000
     90      -5.4847      2.00000
     91      -5.4168      2.00000
     92      -5.3653      2.00000
     93      -5.2235      2.00000
     94      -5.1642      2.00000
     95      -5.1191      2.00000
     96      -5.1038      2.00000
     97      -4.8873      2.00000
     98      -4.8291      2.00000
     99      -4.7772      2.00000
    100      -4.7373      2.00000
    101      -4.6960      2.00000
    102      -4.6692      2.00000
    103      -4.6239      2.00000
    104      -4.6125      2.00000
    105      -4.5835      2.00000
    106      -4.5130      2.00000
    107      -4.4620      2.00000
    108      -4.4250      2.00000
    109      -4.2661      2.00000
    110      -4.2485      2.00000
    111      -4.2404      2.00000
    112      -4.2161      2.00000
    113      -4.1133      2.00000
    114      -4.0408      2.00000
    115      -4.0108      2.00000
    116      -3.8818      2.00000
    117      -3.3340      2.00000
    118      -3.1308      2.00000
    119      -2.9356      2.00000
    120      -2.8826      2.00000
    121      -2.8045      2.00000
    122      -2.7633      2.00000
    123      -2.6208      2.00000
    124      -2.5350      2.00000
    125      -2.4777      2.00000
    126      -2.4223      2.00000
    127      -2.3657      2.00000
    128      -2.3335      2.00000
    129      -2.2970      2.00000
    130      -2.2723      2.00000
    131      -2.2427      2.00000
    132      -2.2115      2.00000
    133      -2.1739      2.00000
    134      -2.1126      2.00000
    135      -2.0781      2.00000
    136      -2.0480      2.00000
    137      -2.0135      2.00000
    138      -1.9900      2.00000
    139      -1.9604      2.00000
    140      -1.9304      2.00000
    141      -1.8629      2.00000
    142      -1.8006      2.00000
    143      -1.7551      2.00000
    144      -1.7390      2.00000
    145      -1.4817      2.00000
    146      -1.4484      2.00000
    147      -1.3479      2.00000
    148      -1.2888      2.00000
    149      -1.2331      2.00000
    150      -1.1690      2.00000
    151      -1.1335      2.00000
    152      -1.1053      2.00000
    153      -0.9564      2.00073
    154      -0.8901      2.01219
    155      -0.8299      2.05708
    156      -0.7731      2.02669
    157       3.5929      0.00000
    158       3.6362      0.00000
    159       3.7015      0.00000
    160       3.7603      0.00000
    161       3.8248      0.00000
    162       3.8715      0.00000
    163       3.9051      0.00000
    164       3.9471      0.00000
    165       4.1299      0.00000
    166       4.2137      0.00000
    167       4.2613      0.00000
    168       4.3308      0.00000
    169       5.0683      0.00000
    170       5.4356      0.00000
    171       5.5045      0.00000
    172       5.7120      0.00000
    173       5.8474      0.00000
    174       5.9913      0.00000
    175       6.0471      0.00000
    176       6.1660      0.00000
    177       6.3462      0.00000
    178       6.3966      0.00000
    179       6.4616      0.00000
    180       6.6042      0.00000
    181       7.0570      0.00000
    182       7.1067      0.00000
    183       7.2681      0.00000
    184       7.3396      0.00000
    185       7.6651      0.00000
    186       7.7629      0.00000
    187       7.8537      0.00000
    188       7.9507      0.00000
    189       8.0367      0.00000
    190       8.0701      0.00000
    191       8.1400      0.00000
    192       8.2222      0.00000
    193       8.3409      0.00000
    194       8.3694      0.00000
    195       8.4284      0.00000
    196       8.4809      0.00000
    197       8.6124      0.00000
    198       8.6655      0.00000
    199       8.8265      0.00000
    200       8.9431      0.00000
    201       9.0519      0.00000
    202       9.1137      0.00000
    203       9.1680      0.00000
    204       9.2743      0.00000
    205       9.3034      0.00000
    206       9.4122      0.00000
    207       9.5110      0.00000
    208       9.5714      0.00000
    209       9.6630      0.00000
    210       9.7448      0.00000
    211       9.8142      0.00000
    212       9.8992      0.00000
    213       9.9862      0.00000
    214      10.0324      0.00000
    215      10.1084      0.00000
    216      10.1509      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0414      2.00000
      2     -22.0026      2.00000
      3     -21.9805      2.00000
      4     -21.9573      2.00000
      5     -21.8553      2.00000
      6     -21.8532      2.00000
      7     -21.8351      2.00000
      8     -21.8292      2.00000
      9     -21.8068      2.00000
     10     -21.7995      2.00000
     11     -21.7816      2.00000
     12     -21.7713      2.00000
     13     -20.0386      2.00000
     14     -20.0345      2.00000
     15     -20.0331      2.00000
     16     -20.0313      2.00000
     17     -19.8010      2.00000
     18     -19.7561      2.00000
     19     -19.7093      2.00000
     20     -19.6850      2.00000
     21     -19.5763      2.00000
     22     -19.5597      2.00000
     23     -19.5478      2.00000
     24     -19.5408      2.00000
     25     -19.5149      2.00000
     26     -19.4886      2.00000
     27     -19.4736      2.00000
     28     -19.4711      2.00000
     29     -14.4675      2.00000
     30     -14.4664      2.00000
     31     -14.4634      2.00000
     32     -14.4622      2.00000
     33      -9.9222      2.00000
     34      -9.8934      2.00000
     35      -9.8404      2.00000
     36      -9.8113      2.00000
     37      -9.7202      2.00000
     38      -9.6575      2.00000
     39      -9.6450      2.00000
     40      -9.6188      2.00000
     41      -9.2411      2.00000
     42      -9.1821      2.00000
     43      -9.0578      2.00000
     44      -9.0257      2.00000
     45      -8.6119      2.00000
     46      -8.6027      2.00000
     47      -8.5885      2.00000
     48      -8.5782      2.00000
     49      -8.4777      2.00000
     50      -8.4167      2.00000
     51      -8.3006      2.00000
     52      -8.2594      2.00000
     53      -8.2439      2.00000
     54      -8.1924      2.00000
     55      -8.1111      2.00000
     56      -7.9649      2.00000
     57      -7.5910      2.00000
     58      -7.5271      2.00000
     59      -7.4511      2.00000
     60      -7.4189      2.00000
     61      -7.4178      2.00000
     62      -7.3908      2.00000
     63      -7.3867      2.00000
     64      -7.3544      2.00000
     65      -7.1427      2.00000
     66      -7.1294      2.00000
     67      -7.0799      2.00000
     68      -7.0571      2.00000
     69      -6.7829      2.00000
     70      -6.7294      2.00000
     71      -6.6836      2.00000
     72      -6.6344      2.00000
     73      -6.5882      2.00000
     74      -6.5622      2.00000
     75      -6.4217      2.00000
     76      -6.3951      2.00000
     77      -6.3054      2.00000
     78      -6.2460      2.00000
     79      -6.2117      2.00000
     80      -6.1381      2.00000
     81      -5.9815      2.00000
     82      -5.8473      2.00000
     83      -5.8413      2.00000
     84      -5.7259      2.00000
     85      -5.6897      2.00000
     86      -5.6147      2.00000
     87      -5.5810      2.00000
     88      -5.5549      2.00000
     89      -5.5076      2.00000
     90      -5.4909      2.00000
     91      -5.4284      2.00000
     92      -5.4171      2.00000
     93      -5.1949      2.00000
     94      -5.1606      2.00000
     95      -5.1479      2.00000
     96      -5.0739      2.00000
     97      -4.8641      2.00000
     98      -4.8115      2.00000
     99      -4.7856      2.00000
    100      -4.6896      2.00000
    101      -4.6790      2.00000
    102      -4.6260      2.00000
    103      -4.6230      2.00000
    104      -4.5679      2.00000
    105      -4.5644      2.00000
    106      -4.5112      2.00000
    107      -4.4941      2.00000
    108      -4.4367      2.00000
    109      -4.2503      2.00000
    110      -4.2290      2.00000
    111      -4.1591      2.00000
    112      -4.1432      2.00000
    113      -4.1027      2.00000
    114      -4.0444      2.00000
    115      -4.0241      2.00000
    116      -3.9776      2.00000
    117      -3.6301      2.00000
    118      -3.2889      2.00000
    119      -3.2715      2.00000
    120      -3.1060      2.00000
    121      -2.6443      2.00000
    122      -2.6420      2.00000
    123      -2.5923      2.00000
    124      -2.5397      2.00000
    125      -2.4777      2.00000
    126      -2.4310      2.00000
    127      -2.4001      2.00000
    128      -2.3954      2.00000
    129      -2.3088      2.00000
    130      -2.2698      2.00000
    131      -2.2409      2.00000
    132      -2.2002      2.00000
    133      -2.1930      2.00000
    134      -2.1647      2.00000
    135      -2.1445      2.00000
    136      -2.1201      2.00000
    137      -2.0768      2.00000
    138      -2.0136      2.00000
    139      -1.9763      2.00000
    140      -1.8600      2.00000
    141      -1.8540      2.00000
    142      -1.7275      2.00000
    143      -1.6650      2.00000
    144      -1.6582      2.00000
    145      -1.3645      2.00000
    146      -1.2937      2.00000
    147      -1.2857      2.00000
    148      -1.2706      2.00000
    149      -1.1888      2.00000
    150      -1.1793      2.00000
    151      -1.0911      2.00000
    152      -1.0391      2.00001
    153      -0.9930      2.00010
    154      -0.9048      2.00715
    155      -0.8495      2.03924
    156      -0.8211      2.06414
    157       3.6000      0.00000
    158       3.6725      0.00000
    159       3.7437      0.00000
    160       3.8140      0.00000
    161       3.8464      0.00000
    162       3.8703      0.00000
    163       3.9483      0.00000
    164       3.9836      0.00000
    165       4.0919      0.00000
    166       4.1526      0.00000
    167       4.2198      0.00000
    168       4.3334      0.00000
    169       4.8235      0.00000
    170       5.2868      0.00000
    171       5.2956      0.00000
    172       5.6502      0.00000
    173       6.0304      0.00000
    174       6.0919      0.00000
    175       6.2631      0.00000
    176       6.3020      0.00000
    177       6.5863      0.00000
    178       6.6044      0.00000
    179       6.7463      0.00000
    180       6.8537      0.00000
    181       6.9324      0.00000
    182       7.0514      0.00000
    183       7.1390      0.00000
    184       7.2966      0.00000
    185       7.4433      0.00000
    186       7.5847      0.00000
    187       7.6263      0.00000
    188       7.8736      0.00000
    189       7.9660      0.00000
    190       7.9953      0.00000
    191       8.1630      0.00000
    192       8.1974      0.00000
    193       8.3444      0.00000
    194       8.4221      0.00000
    195       8.4656      0.00000
    196       8.5283      0.00000
    197       8.6287      0.00000
    198       8.7016      0.00000
    199       8.7919      0.00000
    200       8.9021      0.00000
    201       9.0011      0.00000
    202       9.1239      0.00000
    203       9.1623      0.00000
    204       9.2236      0.00000
    205       9.2455      0.00000
    206       9.2984      0.00000
    207       9.3239      0.00000
    208       9.5393      0.00000
    209       9.6534      0.00000
    210       9.7171      0.00000
    211       9.9636      0.00000
    212      10.0199      0.00000
    213      10.0670      0.00000
    214      10.0991      0.00000
    215      10.1429      0.00000
    216      10.1594      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0153      2.00000
      2     -21.9909      2.00000
      3     -21.9640      2.00000
      4     -21.9482      2.00000
      5     -21.8786      2.00000
      6     -21.8753      2.00000
      7     -21.8422      2.00000
      8     -21.8351      2.00000
      9     -21.8118      2.00000
     10     -21.8011      2.00000
     11     -21.7848      2.00000
     12     -21.7759      2.00000
     13     -20.0354      2.00000
     14     -20.0335      2.00000
     15     -20.0321      2.00000
     16     -20.0311      2.00000
     17     -19.7760      2.00000
     18     -19.7435      2.00000
     19     -19.6978      2.00000
     20     -19.6739      2.00000
     21     -19.6029      2.00000
     22     -19.5995      2.00000
     23     -19.5462      2.00000
     24     -19.5433      2.00000
     25     -19.5062      2.00000
     26     -19.5004      2.00000
     27     -19.4691      2.00000
     28     -19.4632      2.00000
     29     -14.4663      2.00000
     30     -14.4656      2.00000
     31     -14.4639      2.00000
     32     -14.4629      2.00000
     33      -9.8388      2.00000
     34      -9.8069      2.00000
     35      -9.7561      2.00000
     36      -9.7203      2.00000
     37      -9.6403      2.00000
     38      -9.6258      2.00000
     39      -9.5849      2.00000
     40      -9.5604      2.00000
     41      -9.3866      2.00000
     42      -9.2997      2.00000
     43      -9.2659      2.00000
     44      -9.2211      2.00000
     45      -8.7188      2.00000
     46      -8.7051      2.00000
     47      -8.5854      2.00000
     48      -8.5754      2.00000
     49      -8.4108      2.00000
     50      -8.3602      2.00000
     51      -8.3026      2.00000
     52      -8.2769      2.00000
     53      -8.2111      2.00000
     54      -8.1357      2.00000
     55      -8.1135      2.00000
     56      -7.9881      2.00000
     57      -7.5388      2.00000
     58      -7.5191      2.00000
     59      -7.4921      2.00000
     60      -7.4688      2.00000
     61      -7.3981      2.00000
     62      -7.3758      2.00000
     63      -7.3632      2.00000
     64      -7.3442      2.00000
     65      -7.0978      2.00000
     66      -7.0900      2.00000
     67      -7.0762      2.00000
     68      -7.0471      2.00000
     69      -6.7518      2.00000
     70      -6.6886      2.00000
     71      -6.6769      2.00000
     72      -6.6435      2.00000
     73      -6.5717      2.00000
     74      -6.5536      2.00000
     75      -6.4760      2.00000
     76      -6.4296      2.00000
     77      -6.3214      2.00000
     78      -6.3083      2.00000
     79      -6.2438      2.00000
     80      -6.2021      2.00000
     81      -5.9871      2.00000
     82      -5.9240      2.00000
     83      -5.8110      2.00000
     84      -5.7766      2.00000
     85      -5.6406      2.00000
     86      -5.6082      2.00000
     87      -5.5723      2.00000
     88      -5.5385      2.00000
     89      -5.5026      2.00000
     90      -5.4840      2.00000
     91      -5.4169      2.00000
     92      -5.3653      2.00000
     93      -5.2231      2.00000
     94      -5.1635      2.00000
     95      -5.1187      2.00000
     96      -5.1048      2.00000
     97      -4.8879      2.00000
     98      -4.8281      2.00000
     99      -4.7754      2.00000
    100      -4.7399      2.00000
    101      -4.6957      2.00000
    102      -4.6677      2.00000
    103      -4.6261      2.00000
    104      -4.6111      2.00000
    105      -4.5830      2.00000
    106      -4.5132      2.00000
    107      -4.4621      2.00000
    108      -4.4258      2.00000
    109      -4.2660      2.00000
    110      -4.2474      2.00000
    111      -4.2400      2.00000
    112      -4.2161      2.00000
    113      -4.1161      2.00000
    114      -4.0403      2.00000
    115      -4.0109      2.00000
    116      -3.8812      2.00000
    117      -3.3336      2.00000
    118      -3.1322      2.00000
    119      -2.9349      2.00000
    120      -2.8802      2.00000
    121      -2.8027      2.00000
    122      -2.7626      2.00000
    123      -2.6222      2.00000
    124      -2.5367      2.00000
    125      -2.4783      2.00000
    126      -2.4224      2.00000
    127      -2.3656      2.00000
    128      -2.3331      2.00000
    129      -2.2975      2.00000
    130      -2.2721      2.00000
    131      -2.2434      2.00000
    132      -2.2123      2.00000
    133      -2.1754      2.00000
    134      -2.1120      2.00000
    135      -2.0777      2.00000
    136      -2.0490      2.00000
    137      -2.0126      2.00000
    138      -1.9912      2.00000
    139      -1.9635      2.00000
    140      -1.9283      2.00000
    141      -1.8607      2.00000
    142      -1.8009      2.00000
    143      -1.7548      2.00000
    144      -1.7383      2.00000
    145      -1.4826      2.00000
    146      -1.4473      2.00000
    147      -1.3480      2.00000
    148      -1.2870      2.00000
    149      -1.2340      2.00000
    150      -1.1688      2.00000
    151      -1.1342      2.00000
    152      -1.1052      2.00000
    153      -0.9537      2.00083
    154      -0.8927      2.01110
    155      -0.8289      2.05793
    156      -0.7740      2.02963
    157       3.5918      0.00000
    158       3.6396      0.00000
    159       3.6979      0.00000
    160       3.7612      0.00000
    161       3.8242      0.00000
    162       3.8746      0.00000
    163       3.9020      0.00000
    164       3.9482      0.00000
    165       4.1304      0.00000
    166       4.2137      0.00000
    167       4.2605      0.00000
    168       4.3311      0.00000
    169       5.0680      0.00000
    170       5.4361      0.00000
    171       5.5042      0.00000
    172       5.7122      0.00000
    173       5.8476      0.00000
    174       5.9903      0.00000
    175       6.0471      0.00000
    176       6.1665      0.00000
    177       6.3462      0.00000
    178       6.3974      0.00000
    179       6.4604      0.00000
    180       6.6049      0.00000
    181       7.0562      0.00000
    182       7.1060      0.00000
    183       7.2689      0.00000
    184       7.3405      0.00000
    185       7.6651      0.00000
    186       7.7639      0.00000
    187       7.8523      0.00000
    188       7.9511      0.00000
    189       8.0362      0.00000
    190       8.0694      0.00000
    191       8.1408      0.00000
    192       8.2215      0.00000
    193       8.3423      0.00000
    194       8.3700      0.00000
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    196       8.4787      0.00000
    197       8.6130      0.00000
    198       8.6649      0.00000
    199       8.8254      0.00000
    200       8.9436      0.00000
    201       9.0519      0.00000
    202       9.1142      0.00000
    203       9.1680      0.00000
    204       9.2752      0.00000
    205       9.3031      0.00000
    206       9.4115      0.00000
    207       9.5106      0.00000
    208       9.5725      0.00000
    209       9.6616      0.00000
    210       9.7457      0.00000
    211       9.8140      0.00000
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    213       9.9870      0.00000
    214      10.0328      0.00000
    215      10.1080      0.00000
    216      10.1493      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0368      2.00000
      2     -22.0090      2.00000
      3     -21.9314      2.00000
      4     -21.9264      2.00000
      5     -21.9004      2.00000
      6     -21.8929      2.00000
      7     -21.8296      2.00000
      8     -21.8234      2.00000
      9     -21.8065      2.00000
     10     -21.7992      2.00000
     11     -21.7887      2.00000
     12     -21.7738      2.00000
     13     -20.0365      2.00000
     14     -20.0332      2.00000
     15     -20.0320      2.00000
     16     -20.0311      2.00000
     17     -19.8096      2.00000
     18     -19.7731      2.00000
     19     -19.6542      2.00000
     20     -19.6437      2.00000
     21     -19.6349      2.00000
     22     -19.6260      2.00000
     23     -19.5346      2.00000
     24     -19.5293      2.00000
     25     -19.4983      2.00000
     26     -19.4781      2.00000
     27     -19.4732      2.00000
     28     -19.4706      2.00000
     29     -14.4672      2.00000
     30     -14.4666      2.00000
     31     -14.4631      2.00000
     32     -14.4623      2.00000
     33      -9.8460      2.00000
     34      -9.7992      2.00000
     35      -9.7775      2.00000
     36      -9.7065      2.00000
     37      -9.6752      2.00000
     38      -9.6381      2.00000
     39      -9.5744      2.00000
     40      -9.5279      2.00000
     41      -9.4231      2.00000
     42      -9.2935      2.00000
     43      -9.2456      2.00000
     44      -9.2040      2.00000
     45      -8.7074      2.00000
     46      -8.6964      2.00000
     47      -8.5784      2.00000
     48      -8.5749      2.00000
     49      -8.4443      2.00000
     50      -8.4289      2.00000
     51      -8.2643      2.00000
     52      -8.2594      2.00000
     53      -8.2134      2.00000
     54      -8.1842      2.00000
     55      -8.0539      2.00000
     56      -7.9380      2.00000
     57      -7.5539      2.00000
     58      -7.5182      2.00000
     59      -7.4884      2.00000
     60      -7.4619      2.00000
     61      -7.4226      2.00000
     62      -7.3791      2.00000
     63      -7.3585      2.00000
     64      -7.3421      2.00000
     65      -7.1015      2.00000
     66      -7.0994      2.00000
     67      -7.0729      2.00000
     68      -7.0375      2.00000
     69      -6.7301      2.00000
     70      -6.6740      2.00000
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     72      -6.6211      2.00000
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     75      -6.4890      2.00000
     76      -6.4863      2.00000
     77      -6.3046      2.00000
     78      -6.3002      2.00000
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     80      -6.2181      2.00000
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    120      -2.9930      2.00000
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    128      -2.3038      2.00000
    129      -2.3021      2.00000
    130      -2.2625      2.00000
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    132      -2.1936      2.00000
    133      -2.1835      2.00000
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    135      -2.1167      2.00000
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    139      -1.9467      2.00000
    140      -1.9207      2.00000
    141      -1.8357      2.00000
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    143      -1.7748      2.00000
    144      -1.7217      2.00000
    145      -1.4771      2.00000
    146      -1.4467      2.00000
    147      -1.2747      2.00000
    148      -1.2668      2.00000
    149      -1.1785      2.00000
    150      -1.1453      2.00000
    151      -1.0646      2.00000
    152      -1.0289      2.00001
    153      -1.0057      2.00005
    154      -0.8840      2.01493
    155      -0.8627      2.02825
    156      -0.8221      2.06342
    157       3.5436      0.00000
    158       3.5694      0.00000
    159       3.7210      0.00000
    160       3.7596      0.00000
    161       3.8009      0.00000
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    170       5.3502      0.00000
    171       5.5837      0.00000
    172       5.7693      0.00000
    173       6.0298      0.00000
    174       6.1445      0.00000
    175       6.1573      0.00000
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    182       6.9761      0.00000
    183       7.1231      0.00000
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    213       9.9911      0.00000
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    215      10.1242      0.00000
    216      10.2164      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0154      2.00000
      2     -21.9906      2.00000
      3     -21.9640      2.00000
      4     -21.9484      2.00000
      5     -21.8775      2.00000
      6     -21.8762      2.00000
      7     -21.8421      2.00000
      8     -21.8353      2.00000
      9     -21.8120      2.00000
     10     -21.8009      2.00000
     11     -21.7846      2.00000
     12     -21.7761      2.00000
     13     -20.0354      2.00000
     14     -20.0335      2.00000
     15     -20.0322      2.00000
     16     -20.0310      2.00000
     17     -19.7759      2.00000
     18     -19.7435      2.00000
     19     -19.6979      2.00000
     20     -19.6740      2.00000
     21     -19.6029      2.00000
     22     -19.5996      2.00000
     23     -19.5467      2.00000
     24     -19.5425      2.00000
     25     -19.5062      2.00000
     26     -19.5004      2.00000
     27     -19.4691      2.00000
     28     -19.4633      2.00000
     29     -14.4663      2.00000
     30     -14.4656      2.00000
     31     -14.4640      2.00000
     32     -14.4629      2.00000
     33      -9.8359      2.00000
     34      -9.8087      2.00000
     35      -9.7619      2.00000
     36      -9.7153      2.00000
     37      -9.6396      2.00000
     38      -9.6261      2.00000
     39      -9.5856      2.00000
     40      -9.5603      2.00000
     41      -9.3854      2.00000
     42      -9.3009      2.00000
     43      -9.2666      2.00000
     44      -9.2204      2.00000
     45      -8.7190      2.00000
     46      -8.7049      2.00000
     47      -8.5853      2.00000
     48      -8.5756      2.00000
     49      -8.4113      2.00000
     50      -8.3598      2.00000
     51      -8.3023      2.00000
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     55      -8.1143      2.00000
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     57      -7.5387      2.00000
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     59      -7.4924      2.00000
     60      -7.4686      2.00000
     61      -7.3983      2.00000
     62      -7.3757      2.00000
     63      -7.3637      2.00000
     64      -7.3442      2.00000
     65      -7.0976      2.00000
     66      -7.0903      2.00000
     67      -7.0763      2.00000
     68      -7.0471      2.00000
     69      -6.7510      2.00000
     70      -6.6887      2.00000
     71      -6.6786      2.00000
     72      -6.6433      2.00000
     73      -6.5721      2.00000
     74      -6.5509      2.00000
     75      -6.4766      2.00000
     76      -6.4290      2.00000
     77      -6.3227      2.00000
     78      -6.3081      2.00000
     79      -6.2446      2.00000
     80      -6.2021      2.00000
     81      -5.9861      2.00000
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     84      -5.7767      2.00000
     85      -5.6401      2.00000
     86      -5.6059      2.00000
     87      -5.5734      2.00000
     88      -5.5393      2.00000
     89      -5.5028      2.00000
     90      -5.4843      2.00000
     91      -5.4170      2.00000
     92      -5.3652      2.00000
     93      -5.2230      2.00000
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     95      -5.1184      2.00000
     96      -5.1049      2.00000
     97      -4.8879      2.00000
     98      -4.8295      2.00000
     99      -4.7743      2.00000
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    150      -1.1701      2.00000
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    153      -0.9533      2.00085
    154      -0.8921      2.01134
    155      -0.8296      2.05737
    156      -0.7741      2.02991
    157       3.5919      0.00000
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    187       7.8531      0.00000
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    210       9.7459      0.00000
    211       9.8143      0.00000
    212       9.8986      0.00000
    213       9.9862      0.00000
    214      10.0330      0.00000
    215      10.1076      0.00000
    216      10.1513      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0147      2.00000
      2     -21.9917      2.00000
      3     -21.9629      2.00000
      4     -21.9497      2.00000
      5     -21.8774      2.00000
      6     -21.8751      2.00000
      7     -21.8429      2.00000
      8     -21.8348      2.00000
      9     -21.8123      2.00000
     10     -21.8009      2.00000
     11     -21.7857      2.00000
     12     -21.7750      2.00000
     13     -20.0354      2.00000
     14     -20.0332      2.00000
     15     -20.0324      2.00000
     16     -20.0310      2.00000
     17     -19.7740      2.00000
     18     -19.7460      2.00000
     19     -19.6944      2.00000
     20     -19.6791      2.00000
     21     -19.6013      2.00000
     22     -19.5968      2.00000
     23     -19.5475      2.00000
     24     -19.5442      2.00000
     25     -19.5056      2.00000
     26     -19.5011      2.00000
     27     -19.4685      2.00000
     28     -19.4635      2.00000
     29     -14.4663      2.00000
     30     -14.4656      2.00000
     31     -14.4639      2.00000
     32     -14.4629      2.00000
     33      -9.8360      2.00000
     34      -9.8102      2.00000
     35      -9.7595      2.00000
     36      -9.7162      2.00000
     37      -9.6385      2.00000
     38      -9.6263      2.00000
     39      -9.5864      2.00000
     40      -9.5602      2.00000
     41      -9.3860      2.00000
     42      -9.2991      2.00000
     43      -9.2678      2.00000
     44      -9.2205      2.00000
     45      -8.7163      2.00000
     46      -8.7074      2.00000
     47      -8.5840      2.00000
     48      -8.5771      2.00000
     49      -8.4115      2.00000
     50      -8.3586      2.00000
     51      -8.3029      2.00000
     52      -8.2773      2.00000
     53      -8.2118      2.00000
     54      -8.1370      2.00000
     55      -8.1134      2.00000
     56      -7.9866      2.00000
     57      -7.5375      2.00000
     58      -7.5186      2.00000
     59      -7.4924      2.00000
     60      -7.4702      2.00000
     61      -7.3988      2.00000
     62      -7.3754      2.00000
     63      -7.3623      2.00000
     64      -7.3450      2.00000
     65      -7.0972      2.00000
     66      -7.0910      2.00000
     67      -7.0759      2.00000
     68      -7.0474      2.00000
     69      -6.7513      2.00000
     70      -6.6864      2.00000
     71      -6.6768      2.00000
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     73      -6.5731      2.00000
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     75      -6.4770      2.00000
     76      -6.4290      2.00000
     77      -6.3214      2.00000
     78      -6.3104      2.00000
     79      -6.2449      2.00000
     80      -6.2004      2.00000
     81      -5.9868      2.00000
     82      -5.9245      2.00000
     83      -5.8089      2.00000
     84      -5.7786      2.00000
     85      -5.6394      2.00000
     86      -5.6067      2.00000
     87      -5.5730      2.00000
     88      -5.5383      2.00000
     89      -5.5027      2.00000
     90      -5.4849      2.00000
     91      -5.4168      2.00000
     92      -5.3655      2.00000
     93      -5.2230      2.00000
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     95      -5.1187      2.00000
     96      -5.1037      2.00000
     97      -4.8871      2.00000
     98      -4.8301      2.00000
     99      -4.7756      2.00000
    100      -4.7362      2.00000
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    157       3.5925      0.00000
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    190       8.0710      0.00000
    191       8.1403      0.00000
    192       8.2217      0.00000
    193       8.3409      0.00000
    194       8.3693      0.00000
    195       8.4280      0.00000
    196       8.4788      0.00000
    197       8.6132      0.00000
    198       8.6648      0.00000
    199       8.8276      0.00000
    200       8.9436      0.00000
    201       9.0512      0.00000
    202       9.1141      0.00000
    203       9.1675      0.00000
    204       9.2736      0.00000
    205       9.3041      0.00000
    206       9.4128      0.00000
    207       9.5109      0.00000
    208       9.5713      0.00000
    209       9.6622      0.00000
    210       9.7466      0.00000
    211       9.8149      0.00000
    212       9.8996      0.00000
    213       9.9845      0.00000
    214      10.0339      0.00000
    215      10.1081      0.00000
    216      10.1509      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.036   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.036  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.571   3.556   0.000   5.127
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.571   3.561   0.000   5.132
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.570   3.561   0.000   5.131
 18        1.570   3.562   0.000   5.132
 19        1.570   3.562   0.000   5.132
 20        1.570   3.561   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.562   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.706   0.000   2.579
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.630   0.045   0.000   0.675
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.945 131.260  39.663 249.868

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.53: real time    7.53
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.75019 -2964.74227 -3819.03034     0.68792    -1.08807     0.46864
  Hartree  3196.51351  3660.86892  3274.91797     0.07079    -0.08148    -0.09273
  E(xc)   -1437.39281 -1434.99183 -1436.86881     0.00083    -0.00107     0.00075
  Local   -3194.50090 -4500.05974 -3309.28722    -0.60173     0.88548    -0.18869
  n-local  -948.31832  -979.43396  -965.24399    -0.01088     0.03021    -0.03129
  augment   313.69333   319.29413   317.85888    -0.00673     0.00601     0.00131
  Kinetic  5261.27100  5254.10888  5293.26032    -0.08919     0.14788    -0.04808
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.70937     0.23787     0.80056     0.05101    -0.10104     0.10991
  in kB       1.48732     0.49875     1.67852     0.10696    -0.21184     0.23044
  external pressure =        1.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.882E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.402E-02 0.484E-03 0.178E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.230E-02 0.264E-03 -.197E-02
   0.100E+03 0.910E+02 -.114E+03   -.884E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.438E-02 0.108E-03 0.129E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.233E-02 0.327E-03 -.961E-03
   0.834E+02 -.987E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.744E+01 -.117E+02   -.189E-02 -.824E-04 0.171E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.274E-02 0.458E-03 -.127E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.746E+01 -.117E+02   0.155E-02 -.341E-03 0.186E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.746E+01 -.117E+02   -.282E-02 0.514E-03 -.194E-02
   -.748E+02 -.897E+02 0.125E+03   0.111E+03 0.781E+02 -.144E+03   -.361E+02 0.118E+02 0.192E+02   -.367E-03 -.147E-02 0.134E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.253E-03 -.295E-03 -.238E-02
   -.756E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.363E+02 -.121E+02 0.195E+02   0.375E-02 0.251E-03 0.170E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.926E-04 -.572E-03 -.241E-02
   -.645E+02 -.762E+02 0.128E+03   0.475E+02 0.109E+03 -.148E+03   0.168E+02 -.330E+02 0.196E+02   -.244E-02 -.228E-02 0.356E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.263E-02 0.989E-04 -.181E-02
   -.641E+02 0.752E+02 0.128E+03   0.471E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.394E-02 0.213E-03 0.232E-02
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.280E-02 -.301E-03 -.284E-02
   -.819E+02 -.160E+03 -.476E+01   0.912E+02 0.183E+03 -.288E+02   -.931E+01 -.228E+02 0.335E+02   -.664E-03 -.907E-03 0.105E-02
   0.819E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.208E-02 0.289E-03 -.937E-03
   -.819E+02 0.160E+03 -.495E+01   0.912E+02 -.183E+03 -.286E+02   -.930E+01 0.228E+02 0.335E+02   0.931E-03 -.984E-03 -.398E-03
   0.820E+02 -.160E+03 -.483E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.238E-02 0.130E-03 0.524E-04
   0.995E+01 -.161E+03 0.415E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.338E+02   -.114E-02 -.178E-04 -.192E-02
   -.997E+01 0.161E+03 0.411E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.244E+02 -.339E+02   -.182E-02 0.809E-03 0.218E-02
   0.996E+01 0.161E+03 0.413E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.339E+02   0.115E-02 -.452E-03 -.224E-02
   -.992E+01 -.161E+03 0.415E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   0.187E-02 0.325E-03 0.235E-02
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   -.263E-02 -.383E-03 0.136E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.183E-02 0.182E-03 -.119E-02
   -.587E+02 -.811E+02 0.410E+02   0.631E+02 0.861E+02 -.450E+02   -.439E+01 -.494E+01 0.395E+01   0.284E-02 -.173E-03 0.101E-02
   0.587E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.191E-02 0.479E-03 -.106E-02
   0.410E+02 0.415E+02 -.913E+02   -.436E+02 -.452E+02 0.976E+02   0.306E+01 0.351E+01 -.639E+01   -.575E-02 0.498E-03 0.143E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.867E-03 0.840E-04 -.149E-02
   0.426E+02 -.388E+02 -.921E+02   -.456E+02 0.422E+02 0.985E+02   0.301E+01 -.343E+01 -.637E+01   0.368E-02 0.656E-03 0.128E-02
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.158E-02 -.489E-03 -.155E-02
   -.271E+02 0.110E+03 -.466E+01   0.274E+02 -.118E+03 0.450E+01   -.291E+00 0.777E+01 0.152E+00   -.661E-03 -.491E-03 -.144E-03
   0.271E+02 -.110E+03 -.469E+01   -.273E+02 0.118E+03 0.455E+01   0.289E+00 -.778E+01 0.149E+00   -.128E-02 0.188E-03 0.299E-03
   -.271E+02 -.110E+03 -.470E+01   0.274E+02 0.118E+03 0.456E+01   -.290E+00 -.777E+01 0.149E+00   0.731E-03 -.466E-03 -.136E-02
   0.271E+02 0.110E+03 -.467E+01   -.274E+02 -.118E+03 0.451E+01   0.290E+00 0.777E+01 0.152E+00   0.167E-02 0.135E-03 0.119E-02
   -.327E+02 0.361E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.316E+01 0.372E+01 0.292E+01   -.771E-03 -.187E-03 0.437E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.281E-03 0.551E-04 -.338E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.729E-03 -.144E-03 0.299E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.330E-03 0.108E-03 -.409E-03
   0.199E+02 0.209E+02 -.460E+02   -.222E+02 -.234E+02 0.508E+02   0.220E+01 0.250E+01 -.472E+01   -.102E-02 0.956E-04 0.231E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.510E-03 -.607E-04 -.284E-03
   0.201E+02 -.208E+02 -.458E+02   -.224E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.867E-03 0.601E-04 0.288E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.554E-03 -.135E-03 -.298E-03
   -.709E+01 0.548E+02 -.740E+00   0.740E+01 -.604E+02 0.643E+00   -.312E+00 0.569E+01 0.947E-01   -.121E-03 -.744E-04 -.113E-03
   0.709E+01 -.548E+02 -.751E+00   -.740E+01 0.605E+02 0.657E+00   0.312E+00 -.569E+01 0.933E-01   -.360E-03 -.236E-04 0.378E-04
   -.709E+01 -.548E+02 -.747E+00   0.740E+01 0.605E+02 0.650E+00   -.312E+00 -.569E+01 0.943E-01   0.158E-03 -.637E-04 -.303E-03
   0.710E+01 0.548E+02 -.739E+00   -.741E+01 -.604E+02 0.640E+00   0.312E+00 0.569E+01 0.949E-01   0.495E-03 0.168E-04 0.280E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.337E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.443E-04 0.256E-03 -.186E-03
   0.117E+02 0.278E+02 0.234E+02   -.123E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.471E-03 -.171E-03 0.118E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.129E-04 0.236E-03 0.210E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.568E-03 -.327E-03 -.426E-04
   0.360E+01 0.244E+02 0.305E+02   -.288E+01 -.290E+02 -.352E+02   -.728E+00 0.464E+01 0.479E+01   0.264E-04 -.148E-04 -.957E-04
   -.360E+01 -.243E+02 0.305E+02   0.287E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.464E-03 -.533E-08 0.878E-04
   0.361E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.271E-04 0.774E-04 0.162E-03
   -.361E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.352E+02   0.727E+00 0.464E+01 0.479E+01   -.533E-03 0.106E-03 -.137E-03
   -.389E+02 0.802E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.342E-03 0.781E-04 -.470E-03
   0.389E+02 -.800E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.761E-03 -.449E-04 0.164E-03
   -.389E+02 -.800E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.263E-03 0.233E-04 -.178E-03
   0.389E+02 0.805E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.983E-03 -.146E-04 0.429E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.515E-03 0.913E-04 -.382E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.227E-03 -.132E-03 0.390E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.530E-03 0.186E-03 -.360E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.427E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.205E-03 -.512E-05 0.329E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.363E-03 0.513E-04 -.420E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.367E-04 0.193E-03 0.439E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.398E-03 -.872E-04 -.371E-03
   -.157E+02 0.323E+02 -.306E+02   0.152E+02 -.376E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.236E-04 0.131E-04 0.262E-03
   -.511E+02 0.360E+00 0.463E+02   0.560E+02 0.976E-01 -.493E+02   -.495E+01 -.464E+00 0.293E+01   0.240E-03 0.512E-03 -.136E-02
   0.511E+02 -.339E+00 0.464E+02   -.561E+02 -.121E+00 -.493E+02   0.495E+01 0.465E+00 0.294E+01   0.238E-02 -.290E-03 0.864E-03
   -.511E+02 -.333E+00 0.464E+02   0.560E+02 -.131E+00 -.493E+02   -.495E+01 0.469E+00 0.294E+01   -.559E-03 0.537E-03 0.260E-03
   0.511E+02 0.368E+00 0.463E+02   -.560E+02 0.933E-01 -.493E+02   0.493E+01 -.468E+00 0.295E+01   -.305E-02 -.208E-03 0.170E-04
   0.140E+03 0.201E+02 0.403E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.227E-02 0.287E-03 -.119E-02
   -.140E+03 -.201E+02 0.407E+01   0.168E+03 0.250E+02 -.197E+02   -.275E+02 -.497E+01 0.156E+02   -.661E-03 0.155E-03 0.181E-02
   0.140E+03 -.201E+02 0.406E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.283E-02 0.186E-03 -.135E-02
   -.140E+03 0.201E+02 0.399E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.498E+01 0.156E+02   -.228E-03 -.331E-04 0.380E-03
   -.310E+02 0.537E+01 -.111E+01   0.303E+02 -.543E+01 0.949E+00   0.682E+00 0.705E-01 0.147E+00   -.384E-02 0.178E-02 0.477E-02
   0.310E+02 -.555E+01 -.111E+01   -.303E+02 0.570E+01 0.994E+00   -.643E+00 -.145E+00 0.114E+00   -.258E-02 0.304E-04 -.526E-02
   -.308E+02 -.577E+01 -.115E+01   0.301E+02 0.595E+01 0.104E+01   0.696E+00 -.171E+00 0.105E+00   -.743E-03 0.113E-02 0.449E-02
   0.310E+02 0.555E+01 -.110E+01   -.304E+02 -.569E+01 0.986E+00   -.641E+00 0.145E+00 0.115E+00   0.388E-02 0.438E-04 -.386E-02
 -----------------------------------------------------------------------------------------------
   -.278E+00 0.704E+00 -.868E+02   -.245E-12 -.218E-12 0.238E-12   0.283E+00 -.704E+00 0.867E+02   -.354E-02 0.108E-02 -.746E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.012051     -0.006522      0.002094
      5.85174      4.41008      7.77832         0.009017      0.000049      0.002741
      7.23227      0.58482      2.05292        -0.006908     -0.001849      0.002901
      1.49040      7.06570      7.77832         0.007525      0.001553      0.002826
      1.17849      1.78907      2.03720        -0.004513      0.002486      0.000811
      7.54419      5.86146      7.76259         0.002893     -0.005926      0.002966
      5.53982      2.03619      2.03720        -0.000421     -0.007443      0.003092
      3.18285      5.61433      7.76259         0.001001      0.007183      0.001668
      3.88750      5.58035      0.47905        -0.267477      0.086484      0.107934
      4.83517      2.07017      6.20445         0.001641     -0.001880     -0.001035
      8.24884      5.89543      0.47905         0.005980      0.001760     -0.002454
      0.47384      1.75509      6.20445         0.001162      0.000715     -0.001932
      2.19921      7.04183      0.44383        -0.106383      0.090347     -0.035535
      6.52346      0.60869      6.16923        -0.002504     -0.000050     -0.000772
      6.56055      4.43396      0.44383         0.009003      0.003501      0.000230
      2.16213      3.21657      6.16923        -0.003601     -0.000602     -0.001523
      4.95944      4.93485      3.06032         0.002762     -0.005670     -0.000220
      3.76324      2.71567      8.78572        -0.003065      0.001561     -0.009185
      0.59810      6.54093      3.06032         0.003878      0.003668     -0.009948
      8.12457      1.10959      8.78572        -0.001501     -0.005218     -0.003740
      4.40000      4.87738      5.22096        -0.001342     -0.005776      0.004637
      4.32268      2.77314     10.94636        -0.000253      0.002753     -0.000637
      0.03866      6.59841      5.22096         0.000737      0.006677     -0.000332
      8.68401      1.05212     10.94636         0.001787     -0.006121      0.003864
      2.37244      2.12406      1.73943         0.016480     -0.010447     -0.011554
      6.35023      5.52646      7.46483        -0.015459      0.014999     -0.013405
      6.73378      1.70120      1.73943         0.012660      0.018148     -0.014105
      1.98889      5.94933      7.46483        -0.012846     -0.016949     -0.013898
      2.80418      6.04831      0.95156         0.450513     -0.163448     -0.110443
      5.91099      1.60222      6.67695         0.004712      0.007695      0.012744
      7.17302      5.42748      0.95156        -0.012680      0.002128      0.014137
      1.54966      2.22304      6.67695         0.005850     -0.006732      0.012841
      4.70718      4.30298      4.13649         0.000817      0.015883      0.002115
      4.01549      3.34754      9.86189         0.002181     -0.012203      0.008659
      0.34584      7.17281      4.13649        -0.002058     -0.012985      0.009883
      8.37683      0.47772      9.86189        -0.000515      0.014585      0.001521
      2.98832      1.39735      1.17067         0.000971      0.003493      0.001223
      5.73435      6.25318      6.89606         0.001021     -0.002187      0.001079
      7.34966      2.42791      1.17067        -0.001097     -0.002072      0.001000
      1.37301      5.22261      6.89606         0.000936      0.002122      0.001009
      2.37727      5.57205      1.85315        -0.060778     -0.033250      0.050419
      6.34540      2.07847      7.57855        -0.000389     -0.001086     -0.000529
      6.73861      5.90374      1.85315         0.000093     -0.001364     -0.000986
      1.98406      1.74679      7.57855        -0.000151      0.001232     -0.000504
      4.76269      3.19589      4.11436        -0.000276      0.000699     -0.001031
      3.95998      4.45464      9.83976         0.000329     -0.000901      0.000790
      0.40136      0.62937      4.11436        -0.000219     -0.001038     -0.001187
      8.32132      7.02115      9.83976        -0.000078      0.000856     -0.001446
      0.71609      4.85159      3.46300        -0.001282      0.001386      0.002060
      8.00658      2.79893      9.18840         0.000708     -0.002154      0.001356
      5.07743      6.62420      3.46300        -0.001028     -0.003508      0.000284
      3.64524      1.02633      9.18840         0.000434      0.004016      0.001268
      0.74117      3.15247      3.13074        -0.003005      0.007944      0.008319
      7.98150      4.49805      8.85614         0.002612     -0.007299      0.007434
      5.10251      0.67279      3.13074        -0.002941     -0.007908      0.007856
      3.62016      6.97773      8.85614         0.002280      0.006554      0.008014
      1.38574      3.72703      4.60455        -0.002308      0.002459     -0.006390
      7.33694      3.92350     10.32994         0.002184     -0.002545     -0.006516
      5.74708      0.09823      4.60455        -0.003027     -0.002559     -0.006752
      2.97560      7.55229     10.32994         0.010615      0.003948     -0.017048
      7.95018      4.68042      4.99747         0.003423     -0.003981     -0.001563
      0.77249      2.97011     10.72287        -0.003297      0.004097     -0.001606
      3.58884      6.79537      4.99747         0.003774      0.003460     -0.001434
      5.13383      0.85515     10.72287        -0.003991     -0.003622     -0.002141
      8.13240      3.03149      5.17369        -0.000515      0.006631     -0.003708
      0.59027      4.61903     10.89909        -0.000236     -0.007939     -0.004294
      3.77106      0.79377      5.17369        -0.000740     -0.006463     -0.003765
      4.95161      6.85675     10.89909        -0.003885      0.001545      0.000808
      0.63090      3.88174      3.88237         0.009237     -0.005194     -0.001814
      8.09177      3.76879      9.60776        -0.009180      0.005223     -0.001336
      4.99224      7.59405      3.88237         0.009318      0.005730     -0.001558
      3.73043      0.05648      9.60776        -0.011743     -0.006932      0.005741
      8.04581      3.79255      4.47702        -0.010764     -0.004009      0.002921
      0.67686      3.85797     10.20242         0.010248      0.004086      0.003317
      3.68447      0.03271      4.47702        -0.010359      0.004016      0.003227
      5.03820      7.61781     10.20242         0.011758     -0.001314      0.000648
      4.72373      3.82033      1.26521        -0.008552      0.017830     -0.009078
      3.99894      3.83020      6.99060        -0.000375     -0.000758     -0.001132
      0.36239      0.00493      1.26521        -0.015726      0.007675      0.001699
      8.36028      7.64559      6.99060        -0.001017      0.000731     -0.001601
 -----------------------------------------------------------------------------------
    total drift:                                0.001129      0.000585     -0.157958


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62024232 eV

  energy  without entropy=     -482.63740391  energy(sigma->0) =     -482.62596285

 d Force = 0.1706609E-03[-0.676E-02, 0.710E-02]  d Energy = 0.1118086E-03 0.589E-04
 d Force = 0.6826472E+00[ 0.654E+00, 0.711E+00]  d Ewald  = 0.6824747E+00 0.172E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  28/ 66
  Displacement:        2/  2
  Total:              56/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.93: real time    0.93
     LOOP+:  cpu time   46.41: real time   48.03


----------------------------------------- Iteration   58(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.76: real time    4.76
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.85: real time    4.85

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.1483701E-03  (-0.2344487E-01)
 number of electron     312.0020676 magnetization 
 augmentation part       51.5877379 magnetization 

 Broyden mixing:
  rms(total) = 0.11873E-01    rms(broyden)= 0.11836E-01
  rms(prec ) = 0.13091E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.78579342
  -Hartree energ DENC   =    -10132.69106138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33920541
  PAW double counting   =     28139.70850937   -28900.84957228
  entropy T*S    EENTRO =         0.01730669
  eigenvalues    EBANDS =     -2544.74788694
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62009408 eV

  energy without entropy =     -482.63740077  energy(sigma->0) =     -482.62586298


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.56: real time    5.56
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.64: real time    5.66

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.2775335E-03  (-0.3850178E-03)
 number of electron     312.0020676 magnetization 
 augmentation part       51.5880450 magnetization 

 Broyden mixing:
  rms(total) = 0.73852E-02    rms(broyden)= 0.73820E-02
  rms(prec ) = 0.81658E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4029
  1.4029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.78579342
  -Hartree energ DENC   =    -10132.72940358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34272979
  PAW double counting   =     28141.07837334   -28902.21238757
  entropy T*S    EENTRO =         0.01730802
  eigenvalues    EBANDS =     -2544.72039667
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62037162 eV

  energy without entropy =     -482.63767963  energy(sigma->0) =     -482.62614095


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.69: real time    5.69
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.77: real time    5.78

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.2047028E-04  (-0.1785692E-04)
 number of electron     312.0020676 magnetization 
 augmentation part       51.5876853 magnetization 

 Broyden mixing:
  rms(total) = 0.34209E-02    rms(broyden)= 0.34197E-02
  rms(prec ) = 0.38132E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4687
  0.7537  2.1838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.78579342
  -Hartree energ DENC   =    -10132.75507929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34489243
  PAW double counting   =     28142.50926125   -28903.64581675
  entropy T*S    EENTRO =         0.01730200
  eigenvalues    EBANDS =     -2544.69431585
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62035114 eV

  energy without entropy =     -482.63765315  energy(sigma->0) =     -482.62611848


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.62: real time    5.62
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.70: real time    5.71

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) : 0.9193045E-06  (-0.4318979E-05)
 number of electron     312.0020676 magnetization 
 augmentation part       51.5877051 magnetization 

 Broyden mixing:
  rms(total) = 0.12769E-02    rms(broyden)= 0.12767E-02
  rms(prec ) = 0.15151E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4195
  2.3727  0.9430  0.9430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.78579342
  -Hartree energ DENC   =    -10132.73673090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34414839
  PAW double counting   =     28143.55680502   -28904.69687027
  entropy T*S    EENTRO =         0.01730834
  eigenvalues    EBANDS =     -2544.70841586
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62035023 eV

  energy without entropy =     -482.63765857  energy(sigma->0) =     -482.62611967


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.48: real time    5.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.56: real time    5.57

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.1223804E-05  (-0.1318955E-05)
 number of electron     312.0020676 magnetization 
 augmentation part       51.5877693 magnetization 

 Broyden mixing:
  rms(total) = 0.46054E-03    rms(broyden)= 0.45974E-03
  rms(prec ) = 0.56368E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3274
  2.3891  1.2821  0.8192  0.8192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.78579342
  -Hartree energ DENC   =    -10132.72117345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34339011
  PAW double counting   =     28143.88627423   -28905.02617774
  entropy T*S    EENTRO =         0.01731349
  eigenvalues    EBANDS =     -2544.72338070
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62034900 eV

  energy without entropy =     -482.63766249  energy(sigma->0) =     -482.62612016


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.84: real time    5.84
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.88: real time    5.89

 eigenvalue-minimisations  :  4968
 total energy-change (2. order) :-0.2954948E-08  (-0.3000584E-06)
 number of electron     312.0020676 magnetization 
 augmentation part       51.5877693 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.78579342
  -Hartree energ DENC   =    -10132.71681523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34317267
  PAW double counting   =     28143.98072271   -28905.12095162
  entropy T*S    EENTRO =         0.01731383
  eigenvalues    EBANDS =     -2544.72719642
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62034900 eV

  energy without entropy =     -482.63766284  energy(sigma->0) =     -482.62612028


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8683
   2-  1s   -505.8698
   3-  1s   -505.8688
   4-  1s   -505.8708
   5-  1s   -506.0288
   6-  1s   -506.0277
   7-  1s   -506.0258
   8-  1s   -506.0278
   9-  1s   -506.0074
  10-  1s   -506.0328
  11-  1s   -506.0335
  12-  1s   -506.0335
  13-  1s   -506.1683
  14-  1s   -506.1473
  15-  1s   -506.1453
  16-  1s   -506.1476
  17-  1s   -505.9704
  18-  1s   -505.9724
  19-  1s   -505.9758
  20-  1s   -505.9763
  21-  1s   -505.9143
  22-  1s   -505.9136
  23-  1s   -505.9173
  24-  1s   -505.9201
  25-  1s   -267.2588
  26-  1s   -267.2577
  27-  1s   -267.2570
  28-  1s   -267.2582
  29-  1s   -267.3707
  30-  1s   -267.3745
  31-  1s   -267.3740
  32-  1s   -267.3749
  33-  1s   -267.2725
  34-  1s   -267.2723
  35-  1s   -267.2760
  36-  1s   -267.2779
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3146
  70-  1s   -378.3145
  71-  1s   -378.3136
  72-  1s   -378.3172
  73-  1s   -376.6142
  74-  1s   -376.6142
  75-  1s   -376.6137
  76-  1s   -376.6117
  77-  1s  -9518.5367  2s  -1151.9807  2p   -997.6310  3s   -123.5653  3p    -77.7627
     
  78-  1s  -9518.5438  2s  -1151.9878  2p   -997.6381  3s   -123.5720  3p    -77.7694
     
  79-  1s  -9518.5503  2s  -1151.9944  2p   -997.6446  3s   -123.5790  3p    -77.7764
     
  80-  1s  -9518.5457  2s  -1151.9897  2p   -997.6400  3s   -123.5738  3p    -77.7711
     

 E-fermi :  -0.6846     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0732      2.00000
      2     -22.0303      2.00000
      3     -21.9491      2.00000
      4     -21.9413      2.00000
      5     -21.8704      2.00000
      6     -21.8683      2.00000
      7     -21.8355      2.00000
      8     -21.8232      2.00000
      9     -21.8083      2.00000
     10     -21.7906      2.00000
     11     -21.7850      2.00000
     12     -21.7674      2.00000
     13     -20.0415      2.00000
     14     -20.0344      2.00000
     15     -20.0317      2.00000
     16     -20.0310      2.00000
     17     -19.8494      2.00000
     18     -19.7989      2.00000
     19     -19.6656      2.00000
     20     -19.6564      2.00000
     21     -19.6009      2.00000
     22     -19.5821      2.00000
     23     -19.5559      2.00000
     24     -19.5424      2.00000
     25     -19.5181      2.00000
     26     -19.4685      2.00000
     27     -19.4679      2.00000
     28     -19.4657      2.00000
     29     -14.4693      2.00000
     30     -14.4682      2.00000
     31     -14.4616      2.00000
     32     -14.4608      2.00000
     33      -9.9356      2.00000
     34      -9.8808      2.00000
     35      -9.8613      2.00000
     36      -9.8039      2.00000
     37      -9.7416      2.00000
     38      -9.6705      2.00000
     39      -9.5961      2.00000
     40      -9.5889      2.00000
     41      -9.2693      2.00000
     42      -9.1527      2.00000
     43      -9.1307      2.00000
     44      -9.0379      2.00000
     45      -8.5981      2.00000
     46      -8.5968      2.00000
     47      -8.5916      2.00000
     48      -8.5706      2.00000
     49      -8.5238      2.00000
     50      -8.5222      2.00000
     51      -8.2619      2.00000
     52      -8.2448      2.00000
     53      -8.2313      2.00000
     54      -8.2248      2.00000
     55      -7.8153      2.00000
     56      -7.6446      2.00000
     57      -7.6293      2.00000
     58      -7.6105      2.00000
     59      -7.5385      2.00000
     60      -7.4427      2.00000
     61      -7.4297      2.00000
     62      -7.4204      2.00000
     63      -7.3518      2.00000
     64      -7.3363      2.00000
     65      -7.1529      2.00000
     66      -7.1367      2.00000
     67      -7.1295      2.00000
     68      -7.0494      2.00000
     69      -6.8076      2.00000
     70      -6.7707      2.00000
     71      -6.7403      2.00000
     72      -6.7287      2.00000
     73      -6.6544      2.00000
     74      -6.5490      2.00000
     75      -6.4860      2.00000
     76      -6.3977      2.00000
     77      -6.2661      2.00000
     78      -6.2074      2.00000
     79      -6.1114      2.00000
     80      -6.0840      2.00000
     81      -6.0546      2.00000
     82      -5.9088      2.00000
     83      -5.7577      2.00000
     84      -5.7163      2.00000
     85      -5.6825      2.00000
     86      -5.5989      2.00000
     87      -5.5772      2.00000
     88      -5.5580      2.00000
     89      -5.4965      2.00000
     90      -5.4493      2.00000
     91      -5.4188      2.00000
     92      -5.4030      2.00000
     93      -5.3019      2.00000
     94      -5.2346      2.00000
     95      -5.1437      2.00000
     96      -5.0661      2.00000
     97      -4.9873      2.00000
     98      -4.9598      2.00000
     99      -4.8254      2.00000
    100      -4.7707      2.00000
    101      -4.7555      2.00000
    102      -4.6338      2.00000
    103      -4.5861      2.00000
    104      -4.5697      2.00000
    105      -4.5191      2.00000
    106      -4.4828      2.00000
    107      -4.4404      2.00000
    108      -4.4200      2.00000
    109      -4.2616      2.00000
    110      -4.2441      2.00000
    111      -4.2039      2.00000
    112      -4.1358      2.00000
    113      -4.0996      2.00000
    114      -3.8963      2.00000
    115      -3.7728      2.00000
    116      -3.7674      2.00000
    117      -3.7468      2.00000
    118      -3.3506      2.00000
    119      -2.9819      2.00000
    120      -2.8445      2.00000
    121      -2.8095      2.00000
    122      -2.7230      2.00000
    123      -2.6725      2.00000
    124      -2.6606      2.00000
    125      -2.5915      2.00000
    126      -2.5063      2.00000
    127      -2.4780      2.00000
    128      -2.4457      2.00000
    129      -2.3624      2.00000
    130      -2.3131      2.00000
    131      -2.2922      2.00000
    132      -2.2895      2.00000
    133      -2.2028      2.00000
    134      -2.1682      2.00000
    135      -2.1082      2.00000
    136      -2.0873      2.00000
    137      -2.0747      2.00000
    138      -2.0556      2.00000
    139      -1.8707      2.00000
    140      -1.8647      2.00000
    141      -1.8255      2.00000
    142      -1.6526      2.00000
    143      -1.6405      2.00000
    144      -1.6286      2.00000
    145      -1.3532      2.00000
    146      -1.3063      2.00000
    147      -1.3038      2.00000
    148      -1.2422      2.00000
    149      -1.2401      2.00000
    150      -1.2142      2.00000
    151      -1.1649      2.00000
    152      -1.0573      2.00000
    153      -1.0278      2.00001
    154      -0.8160      2.06876
    155      -0.7482      1.87125
    156      -0.6984      1.23176
    157       3.5961      0.00000
    158       3.6361      0.00000
    159       3.6919      0.00000
    160       3.7635      0.00000
    161       3.7835      0.00000
    162       3.8895      0.00000
    163       4.0274      0.00000
    164       4.0767      0.00000
    165       4.1130      0.00000
    166       4.1259      0.00000
    167       4.2116      0.00000
    168       4.3920      0.00000
    169       4.6188      0.00000
    170       5.1031      0.00000
    171       5.7010      0.00000
    172       5.8607      0.00000
    173       6.0728      0.00000
    174       6.1385      0.00000
    175       6.3180      0.00000
    176       6.3984      0.00000
    177       6.5801      0.00000
    178       6.5967      0.00000
    179       6.7143      0.00000
    180       6.7668      0.00000
    181       6.8676      0.00000
    182       7.1122      0.00000
    183       7.1325      0.00000
    184       7.4111      0.00000
    185       7.4693      0.00000
    186       7.6086      0.00000
    187       7.7299      0.00000
    188       7.7442      0.00000
    189       7.8668      0.00000
    190       7.9208      0.00000
    191       8.0114      0.00000
    192       8.2306      0.00000
    193       8.2322      0.00000
    194       8.2641      0.00000
    195       8.3161      0.00000
    196       8.4367      0.00000
    197       8.5587      0.00000
    198       8.7072      0.00000
    199       8.7358      0.00000
    200       8.7647      0.00000
    201       8.9238      0.00000
    202       9.0857      0.00000
    203       9.2587      0.00000
    204       9.2767      0.00000
    205       9.2802      0.00000
    206       9.3792      0.00000
    207       9.4429      0.00000
    208       9.5956      0.00000
    209       9.7418      0.00000
    210       9.7465      0.00000
    211       9.7605      0.00000
    212       9.9027      0.00000
    213       9.9971      0.00000
    214      10.1728      0.00000
    215      10.1802      0.00000
    216      10.1920      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0473      2.00000
      2     -22.0098      2.00000
      3     -21.9862      2.00000
      4     -21.9641      2.00000
      5     -21.8583      2.00000
      6     -21.8544      2.00000
      7     -21.8370      2.00000
      8     -21.8301      2.00000
      9     -21.8071      2.00000
     10     -21.7999      2.00000
     11     -21.7819      2.00000
     12     -21.7716      2.00000
     13     -20.0387      2.00000
     14     -20.0342      2.00000
     15     -20.0334      2.00000
     16     -20.0316      2.00000
     17     -19.8077      2.00000
     18     -19.7645      2.00000
     19     -19.7169      2.00000
     20     -19.6945      2.00000
     21     -19.5800      2.00000
     22     -19.5616      2.00000
     23     -19.5510      2.00000
     24     -19.5420      2.00000
     25     -19.5152      2.00000
     26     -19.4895      2.00000
     27     -19.4739      2.00000
     28     -19.4715      2.00000
     29     -14.4673      2.00000
     30     -14.4662      2.00000
     31     -14.4634      2.00000
     32     -14.4624      2.00000
     33      -9.9193      2.00000
     34      -9.8891      2.00000
     35      -9.8361      2.00000
     36      -9.8081      2.00000
     37      -9.7189      2.00000
     38      -9.6560      2.00000
     39      -9.6419      2.00000
     40      -9.6158      2.00000
     41      -9.2388      2.00000
     42      -9.1815      2.00000
     43      -9.0575      2.00000
     44      -9.0237      2.00000
     45      -8.6121      2.00000
     46      -8.6029      2.00000
     47      -8.5881      2.00000
     48      -8.5779      2.00000
     49      -8.4784      2.00000
     50      -8.4177      2.00000
     51      -8.3002      2.00000
     52      -8.2596      2.00000
     53      -8.2430      2.00000
     54      -8.1903      2.00000
     55      -8.1115      2.00000
     56      -7.9651      2.00000
     57      -7.5911      2.00000
     58      -7.5273      2.00000
     59      -7.4527      2.00000
     60      -7.4189      2.00000
     61      -7.4181      2.00000
     62      -7.3910      2.00000
     63      -7.3870      2.00000
     64      -7.3552      2.00000
     65      -7.1428      2.00000
     66      -7.1299      2.00000
     67      -7.0802      2.00000
     68      -7.0575      2.00000
     69      -6.7847      2.00000
     70      -6.7309      2.00000
     71      -6.6851      2.00000
     72      -6.6377      2.00000
     73      -6.5895      2.00000
     74      -6.5628      2.00000
     75      -6.4225      2.00000
     76      -6.3962      2.00000
     77      -6.3058      2.00000
     78      -6.2471      2.00000
     79      -6.2135      2.00000
     80      -6.1397      2.00000
     81      -5.9836      2.00000
     82      -5.8504      2.00000
     83      -5.8432      2.00000
     84      -5.7281      2.00000
     85      -5.6904      2.00000
     86      -5.6174      2.00000
     87      -5.5838      2.00000
     88      -5.5582      2.00000
     89      -5.5092      2.00000
     90      -5.4923      2.00000
     91      -5.4301      2.00000
     92      -5.4175      2.00000
     93      -5.1959      2.00000
     94      -5.1615      2.00000
     95      -5.1486      2.00000
     96      -5.0751      2.00000
     97      -4.8657      2.00000
     98      -4.8122      2.00000
     99      -4.7863      2.00000
    100      -4.6907      2.00000
    101      -4.6804      2.00000
    102      -4.6279      2.00000
    103      -4.6241      2.00000
    104      -4.5697      2.00000
    105      -4.5657      2.00000
    106      -4.5126      2.00000
    107      -4.4956      2.00000
    108      -4.4381      2.00000
    109      -4.2515      2.00000
    110      -4.2299      2.00000
    111      -4.1599      2.00000
    112      -4.1441      2.00000
    113      -4.1037      2.00000
    114      -4.0455      2.00000
    115      -4.0244      2.00000
    116      -3.9786      2.00000
    117      -3.6310      2.00000
    118      -3.2888      2.00000
    119      -3.2718      2.00000
    120      -3.1074      2.00000
    121      -2.6459      2.00000
    122      -2.6402      2.00000
    123      -2.5917      2.00000
    124      -2.5405      2.00000
    125      -2.4782      2.00000
    126      -2.4317      2.00000
    127      -2.4008      2.00000
    128      -2.3961      2.00000
    129      -2.3101      2.00000
    130      -2.2706      2.00000
    131      -2.2412      2.00000
    132      -2.2006      2.00000
    133      -2.1933      2.00000
    134      -2.1645      2.00000
    135      -2.1446      2.00000
    136      -2.1209      2.00000
    137      -2.0769      2.00000
    138      -2.0125      2.00000
    139      -1.9749      2.00000
    140      -1.8610      2.00000
    141      -1.8549      2.00000
    142      -1.7246      2.00000
    143      -1.6649      2.00000
    144      -1.6586      2.00000
    145      -1.3640      2.00000
    146      -1.2934      2.00000
    147      -1.2855      2.00000
    148      -1.2706      2.00000
    149      -1.1871      2.00000
    150      -1.1797      2.00000
    151      -1.0923      2.00000
    152      -1.0396      2.00001
    153      -0.9926      2.00012
    154      -0.9065      2.00741
    155      -0.8508      2.04044
    156      -0.8229      2.06472
    157       3.6048      0.00000
    158       3.6740      0.00000
    159       3.7517      0.00000
    160       3.8191      0.00000
    161       3.8479      0.00000
    162       3.8729      0.00000
    163       3.9539      0.00000
    164       3.9900      0.00000
    165       4.0919      0.00000
    166       4.1526      0.00000
    167       4.2195      0.00000
    168       4.3337      0.00000
    169       4.8228      0.00000
    170       5.2860      0.00000
    171       5.2937      0.00000
    172       5.6489      0.00000
    173       6.0285      0.00000
    174       6.0914      0.00000
    175       6.2612      0.00000
    176       6.3015      0.00000
    177       6.5869      0.00000
    178       6.6031      0.00000
    179       6.7456      0.00000
    180       6.8539      0.00000
    181       6.9322      0.00000
    182       7.0517      0.00000
    183       7.1391      0.00000
    184       7.2963      0.00000
    185       7.4426      0.00000
    186       7.5848      0.00000
    187       7.6267      0.00000
    188       7.8725      0.00000
    189       7.9647      0.00000
    190       7.9939      0.00000
    191       8.1628      0.00000
    192       8.1959      0.00000
    193       8.3446      0.00000
    194       8.4208      0.00000
    195       8.4649      0.00000
    196       8.5286      0.00000
    197       8.6283      0.00000
    198       8.7005      0.00000
    199       8.7922      0.00000
    200       8.9022      0.00000
    201       9.0008      0.00000
    202       9.1242      0.00000
    203       9.1617      0.00000
    204       9.2242      0.00000
    205       9.2467      0.00000
    206       9.2969      0.00000
    207       9.3231      0.00000
    208       9.5384      0.00000
    209       9.6522      0.00000
    210       9.7163      0.00000
    211       9.9627      0.00000
    212      10.0201      0.00000
    213      10.0672      0.00000
    214      10.0988      0.00000
    215      10.1423      0.00000
    216      10.1585      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0435      2.00000
      2     -22.0163      2.00000
      3     -21.9407      2.00000
      4     -21.9325      2.00000
      5     -21.9009      2.00000
      6     -21.8947      2.00000
      7     -21.8297      2.00000
      8     -21.8240      2.00000
      9     -21.8068      2.00000
     10     -21.7996      2.00000
     11     -21.7892      2.00000
     12     -21.7741      2.00000
     13     -20.0364      2.00000
     14     -20.0331      2.00000
     15     -20.0321      2.00000
     16     -20.0315      2.00000
     17     -19.8172      2.00000
     18     -19.7821      2.00000
     19     -19.6603      2.00000
     20     -19.6502      2.00000
     21     -19.6388      2.00000
     22     -19.6333      2.00000
     23     -19.5352      2.00000
     24     -19.5303      2.00000
     25     -19.4990      2.00000
     26     -19.4783      2.00000
     27     -19.4736      2.00000
     28     -19.4713      2.00000
     29     -14.4670      2.00000
     30     -14.4664      2.00000
     31     -14.4631      2.00000
     32     -14.4626      2.00000
     33      -9.8427      2.00000
     34      -9.7929      2.00000
     35      -9.7725      2.00000
     36      -9.7011      2.00000
     37      -9.6742      2.00000
     38      -9.6374      2.00000
     39      -9.5735      2.00000
     40      -9.5254      2.00000
     41      -9.4218      2.00000
     42      -9.2914      2.00000
     43      -9.2453      2.00000
     44      -9.2039      2.00000
     45      -8.7074      2.00000
     46      -8.6967      2.00000
     47      -8.5781      2.00000
     48      -8.5745      2.00000
     49      -8.4456      2.00000
     50      -8.4298      2.00000
     51      -8.2643      2.00000
     52      -8.2584      2.00000
     53      -8.2115      2.00000
     54      -8.1838      2.00000
     55      -8.0533      2.00000
     56      -7.9381      2.00000
     57      -7.5549      2.00000
     58      -7.5191      2.00000
     59      -7.4893      2.00000
     60      -7.4626      2.00000
     61      -7.4224      2.00000
     62      -7.3795      2.00000
     63      -7.3597      2.00000
     64      -7.3420      2.00000
     65      -7.1017      2.00000
     66      -7.0997      2.00000
     67      -7.0731      2.00000
     68      -7.0378      2.00000
     69      -6.7315      2.00000
     70      -6.6758      2.00000
     71      -6.6724      2.00000
     72      -6.6216      2.00000
     73      -6.5965      2.00000
     74      -6.5843      2.00000
     75      -6.4893      2.00000
     76      -6.4870      2.00000
     77      -6.3054      2.00000
     78      -6.3016      2.00000
     79      -6.2263      2.00000
     80      -6.2189      2.00000
     81      -6.0026      2.00000
     82      -5.9206      2.00000
     83      -5.7787      2.00000
     84      -5.7516      2.00000
     85      -5.6546      2.00000
     86      -5.5962      2.00000
     87      -5.5805      2.00000
     88      -5.5497      2.00000
     89      -5.5127      2.00000
     90      -5.4607      2.00000
     91      -5.4123      2.00000
     92      -5.3733      2.00000
     93      -5.2123      2.00000
     94      -5.1967      2.00000
     95      -5.1009      2.00000
     96      -5.0975      2.00000
     97      -4.8525      2.00000
     98      -4.8316      2.00000
     99      -4.7716      2.00000
    100      -4.7245      2.00000
    101      -4.6771      2.00000
    102      -4.6634      2.00000
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    105      -4.5487      2.00000
    106      -4.5134      2.00000
    107      -4.4858      2.00000
    108      -4.4499      2.00000
    109      -4.2629      2.00000
    110      -4.2415      2.00000
    111      -4.2071      2.00000
    112      -4.2031      2.00000
    113      -4.1597      2.00000
    114      -4.0611      2.00000
    115      -4.0585      2.00000
    116      -4.0029      2.00000
    117      -3.4910      2.00000
    118      -3.2142      2.00000
    119      -3.0640      2.00000
    120      -2.9915      2.00000
    121      -2.6194      2.00000
    122      -2.6140      2.00000
    123      -2.5446      2.00000
    124      -2.5336      2.00000
    125      -2.4465      2.00000
    126      -2.4230      2.00000
    127      -2.4089      2.00000
    128      -2.3043      2.00000
    129      -2.3011      2.00000
    130      -2.2644      2.00000
    131      -2.2497      2.00000
    132      -2.1938      2.00000
    133      -2.1818      2.00000
    134      -2.1651      2.00000
    135      -2.1161      2.00000
    136      -2.1045      2.00000
    137      -2.0177      2.00000
    138      -2.0156      2.00000
    139      -1.9470      2.00000
    140      -1.9214      2.00000
    141      -1.8345      2.00000
    142      -1.8171      2.00000
    143      -1.7744      2.00000
    144      -1.7205      2.00000
    145      -1.4762      2.00000
    146      -1.4472      2.00000
    147      -1.2749      2.00000
    148      -1.2682      2.00000
    149      -1.1786      2.00000
    150      -1.1454      2.00000
    151      -1.0641      2.00000
    152      -1.0284      2.00001
    153      -1.0062      2.00005
    154      -0.8857      2.01544
    155      -0.8652      2.02838
    156      -0.8233      2.06447
    157       3.5519      0.00000
    158       3.5778      0.00000
    159       3.7220      0.00000
    160       3.7601      0.00000
    161       3.8022      0.00000
    162       3.8611      0.00000
    163       3.9265      0.00000
    164       3.9604      0.00000
    165       4.1972      0.00000
    166       4.2089      0.00000
    167       4.2905      0.00000
    168       4.3679      0.00000
    169       4.9099      0.00000
    170       5.3485      0.00000
    171       5.5834      0.00000
    172       5.7673      0.00000
    173       6.0279      0.00000
    174       6.1432      0.00000
    175       6.1571      0.00000
    176       6.3167      0.00000
    177       6.3367      0.00000
    178       6.4092      0.00000
    179       6.5726      0.00000
    180       6.7103      0.00000
    181       6.9483      0.00000
    182       6.9765      0.00000
    183       7.1225      0.00000
    184       7.1967      0.00000
    185       7.6623      0.00000
    186       7.6809      0.00000
    187       7.8102      0.00000
    188       7.9208      0.00000
    189       7.9332      0.00000
    190       8.0563      0.00000
    191       8.0914      0.00000
    192       8.1275      0.00000
    193       8.2222      0.00000
    194       8.2398      0.00000
    195       8.3932      0.00000
    196       8.5064      0.00000
    197       8.5405      0.00000
    198       8.6663      0.00000
    199       8.8128      0.00000
    200       8.8977      0.00000
    201       8.9012      0.00000
    202       9.0836      0.00000
    203       9.1808      0.00000
    204       9.2037      0.00000
    205       9.2523      0.00000
    206       9.4712      0.00000
    207       9.5539      0.00000
    208       9.6825      0.00000
    209       9.7504      0.00000
    210       9.8042      0.00000
    211       9.8839      0.00000
    212       9.9211      0.00000
    213       9.9908      0.00000
    214      10.0893      0.00000
    215      10.1241      0.00000
    216      10.2170      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0229      2.00000
      2     -21.9975      2.00000
      3     -21.9710      2.00000
      4     -21.9553      2.00000
      5     -21.8790      2.00000
      6     -21.8780      2.00000
      7     -21.8428      2.00000
      8     -21.8353      2.00000
      9     -21.8125      2.00000
     10     -21.8013      2.00000
     11     -21.7859      2.00000
     12     -21.7755      2.00000
     13     -20.0352      2.00000
     14     -20.0333      2.00000
     15     -20.0324      2.00000
     16     -20.0315      2.00000
     17     -19.7833      2.00000
     18     -19.7525      2.00000
     19     -19.7049      2.00000
     20     -19.6852      2.00000
     21     -19.6050      2.00000
     22     -19.6024      2.00000
     23     -19.5476      2.00000
     24     -19.5448      2.00000
     25     -19.5061      2.00000
     26     -19.5012      2.00000
     27     -19.4688      2.00000
     28     -19.4645      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4633      2.00000
     33      -9.8318      2.00000
     34      -9.8049      2.00000
     35      -9.7547      2.00000
     36      -9.7099      2.00000
     37      -9.6377      2.00000
     38      -9.6260      2.00000
     39      -9.5856      2.00000
     40      -9.5578      2.00000
     41      -9.3846      2.00000
     42      -9.2990      2.00000
     43      -9.2655      2.00000
     44      -9.2199      2.00000
     45      -8.7170      2.00000
     46      -8.7074      2.00000
     47      -8.5839      2.00000
     48      -8.5768      2.00000
     49      -8.4119      2.00000
     50      -8.3603      2.00000
     51      -8.3032      2.00000
     52      -8.2773      2.00000
     53      -8.2102      2.00000
     54      -8.1352      2.00000
     55      -8.1120      2.00000
     56      -7.9872      2.00000
     57      -7.5389      2.00000
     58      -7.5191      2.00000
     59      -7.4933      2.00000
     60      -7.4702      2.00000
     61      -7.3990      2.00000
     62      -7.3766      2.00000
     63      -7.3631      2.00000
     64      -7.3451      2.00000
     65      -7.0974      2.00000
     66      -7.0910      2.00000
     67      -7.0761      2.00000
     68      -7.0474      2.00000
     69      -6.7537      2.00000
     70      -6.6880      2.00000
     71      -6.6800      2.00000
     72      -6.6449      2.00000
     73      -6.5752      2.00000
     74      -6.5550      2.00000
     75      -6.4773      2.00000
     76      -6.4298      2.00000
     77      -6.3232      2.00000
     78      -6.3094      2.00000
     79      -6.2454      2.00000
     80      -6.2025      2.00000
     81      -5.9892      2.00000
     82      -5.9267      2.00000
     83      -5.8123      2.00000
     84      -5.7791      2.00000
     85      -5.6419      2.00000
     86      -5.6085      2.00000
     87      -5.5778      2.00000
     88      -5.5432      2.00000
     89      -5.5033      2.00000
     90      -5.4852      2.00000
     91      -5.4176      2.00000
     92      -5.3656      2.00000
     93      -5.2248      2.00000
     94      -5.1646      2.00000
     95      -5.1194      2.00000
     96      -5.1046      2.00000
     97      -4.8885      2.00000
     98      -4.8303      2.00000
     99      -4.7777      2.00000
    100      -4.7385      2.00000
    101      -4.6978      2.00000
    102      -4.6698      2.00000
    103      -4.6256      2.00000
    104      -4.6137      2.00000
    105      -4.5846      2.00000
    106      -4.5150      2.00000
    107      -4.4631      2.00000
    108      -4.4266      2.00000
    109      -4.2674      2.00000
    110      -4.2495      2.00000
    111      -4.2414      2.00000
    112      -4.2175      2.00000
    113      -4.1146      2.00000
    114      -4.0414      2.00000
    115      -4.0118      2.00000
    116      -3.8823      2.00000
    117      -3.3348      2.00000
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    119      -2.9337      2.00000
    120      -2.8797      2.00000
    121      -2.8053      2.00000
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    123      -2.6233      2.00000
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    125      -2.4779      2.00000
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    127      -2.3672      2.00000
    128      -2.3338      2.00000
    129      -2.2984      2.00000
    130      -2.2728      2.00000
    131      -2.2437      2.00000
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    133      -2.1747      2.00000
    134      -2.1131      2.00000
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    138      -1.9902      2.00000
    139      -1.9600      2.00000
    140      -1.9302      2.00000
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    142      -1.7992      2.00000
    143      -1.7553      2.00000
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    146      -1.4475      2.00000
    147      -1.3464      2.00000
    148      -1.2892      2.00000
    149      -1.2336      2.00000
    150      -1.1693      2.00000
    151      -1.1334      2.00000
    152      -1.1055      2.00000
    153      -0.9565      2.00083
    154      -0.8919      2.01255
    155      -0.8304      2.05894
    156      -0.7759      2.02729
    157       3.5978      0.00000
    158       3.6443      0.00000
    159       3.7023      0.00000
    160       3.7627      0.00000
    161       3.8283      0.00000
    162       3.8795      0.00000
    163       3.9052      0.00000
    164       3.9491      0.00000
    165       4.1320      0.00000
    166       4.2162      0.00000
    167       4.2616      0.00000
    168       4.3320      0.00000
    169       5.0675      0.00000
    170       5.4344      0.00000
    171       5.5029      0.00000
    172       5.7118      0.00000
    173       5.8458      0.00000
    174       5.9908      0.00000
    175       6.0460      0.00000
    176       6.1652      0.00000
    177       6.3458      0.00000
    178       6.3964      0.00000
    179       6.4601      0.00000
    180       6.6038      0.00000
    181       7.0548      0.00000
    182       7.1061      0.00000
    183       7.2679      0.00000
    184       7.3398      0.00000
    185       7.6646      0.00000
    186       7.7632      0.00000
    187       7.8536      0.00000
    188       7.9509      0.00000
    189       8.0370      0.00000
    190       8.0693      0.00000
    191       8.1398      0.00000
    192       8.2202      0.00000
    193       8.3407      0.00000
    194       8.3690      0.00000
    195       8.4281      0.00000
    196       8.4790      0.00000
    197       8.6127      0.00000
    198       8.6656      0.00000
    199       8.8253      0.00000
    200       8.9429      0.00000
    201       9.0508      0.00000
    202       9.1132      0.00000
    203       9.1679      0.00000
    204       9.2753      0.00000
    205       9.3030      0.00000
    206       9.4115      0.00000
    207       9.5111      0.00000
    208       9.5716      0.00000
    209       9.6615      0.00000
    210       9.7438      0.00000
    211       9.8144      0.00000
    212       9.8996      0.00000
    213       9.9866      0.00000
    214      10.0321      0.00000
    215      10.1085      0.00000
    216      10.1505      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0473      2.00000
      2     -22.0098      2.00000
      3     -21.9863      2.00000
      4     -21.9641      2.00000
      5     -21.8579      2.00000
      6     -21.8548      2.00000
      7     -21.8374      2.00000
      8     -21.8297      2.00000
      9     -21.8070      2.00000
     10     -21.7999      2.00000
     11     -21.7819      2.00000
     12     -21.7716      2.00000
     13     -20.0387      2.00000
     14     -20.0342      2.00000
     15     -20.0333      2.00000
     16     -20.0317      2.00000
     17     -19.8077      2.00000
     18     -19.7645      2.00000
     19     -19.7169      2.00000
     20     -19.6944      2.00000
     21     -19.5799      2.00000
     22     -19.5617      2.00000
     23     -19.5510      2.00000
     24     -19.5420      2.00000
     25     -19.5152      2.00000
     26     -19.4894      2.00000
     27     -19.4739      2.00000
     28     -19.4715      2.00000
     29     -14.4673      2.00000
     30     -14.4662      2.00000
     31     -14.4634      2.00000
     32     -14.4624      2.00000
     33      -9.9195      2.00000
     34      -9.8886      2.00000
     35      -9.8367      2.00000
     36      -9.8079      2.00000
     37      -9.7190      2.00000
     38      -9.6559      2.00000
     39      -9.6413      2.00000
     40      -9.6164      2.00000
     41      -9.2386      2.00000
     42      -9.1816      2.00000
     43      -9.0575      2.00000
     44      -9.0239      2.00000
     45      -8.6122      2.00000
     46      -8.6029      2.00000
     47      -8.5878      2.00000
     48      -8.5780      2.00000
     49      -8.4775      2.00000
     50      -8.4190      2.00000
     51      -8.3006      2.00000
     52      -8.2591      2.00000
     53      -8.2430      2.00000
     54      -8.1899      2.00000
     55      -8.1112      2.00000
     56      -7.9656      2.00000
     57      -7.5911      2.00000
     58      -7.5274      2.00000
     59      -7.4519      2.00000
     60      -7.4194      2.00000
     61      -7.4182      2.00000
     62      -7.3912      2.00000
     63      -7.3870      2.00000
     64      -7.3548      2.00000
     65      -7.1431      2.00000
     66      -7.1296      2.00000
     67      -7.0800      2.00000
     68      -7.0578      2.00000
     69      -6.7843      2.00000
     70      -6.7315      2.00000
     71      -6.6850      2.00000
     72      -6.6383      2.00000
     73      -6.5890      2.00000
     74      -6.5628      2.00000
     75      -6.4221      2.00000
     76      -6.3960      2.00000
     77      -6.3065      2.00000
     78      -6.2468      2.00000
     79      -6.2135      2.00000
     80      -6.1398      2.00000
     81      -5.9838      2.00000
     82      -5.8501      2.00000
     83      -5.8430      2.00000
     84      -5.7287      2.00000
     85      -5.6910      2.00000
     86      -5.6162      2.00000
     87      -5.5834      2.00000
     88      -5.5589      2.00000
     89      -5.5094      2.00000
     90      -5.4925      2.00000
     91      -5.4297      2.00000
     92      -5.4179      2.00000
     93      -5.1950      2.00000
     94      -5.1621      2.00000
     95      -5.1490      2.00000
     96      -5.0746      2.00000
     97      -4.8659      2.00000
     98      -4.8118      2.00000
     99      -4.7866      2.00000
    100      -4.6907      2.00000
    101      -4.6805      2.00000
    102      -4.6274      2.00000
    103      -4.6246      2.00000
    104      -4.5696      2.00000
    105      -4.5658      2.00000
    106      -4.5128      2.00000
    107      -4.4955      2.00000
    108      -4.4382      2.00000
    109      -4.2517      2.00000
    110      -4.2299      2.00000
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    113      -4.1038      2.00000
    114      -4.0454      2.00000
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    116      -3.9786      2.00000
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    120      -3.1066      2.00000
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    122      -2.6414      2.00000
    123      -2.5926      2.00000
    124      -2.5386      2.00000
    125      -2.4794      2.00000
    126      -2.4326      2.00000
    127      -2.4005      2.00000
    128      -2.3950      2.00000
    129      -2.3099      2.00000
    130      -2.2708      2.00000
    131      -2.2415      2.00000
    132      -2.2003      2.00000
    133      -2.1933      2.00000
    134      -2.1652      2.00000
    135      -2.1441      2.00000
    136      -2.1201      2.00000
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    138      -2.0139      2.00000
    139      -1.9756      2.00000
    140      -1.8603      2.00000
    141      -1.8541      2.00000
    142      -1.7257      2.00000
    143      -1.6655      2.00000
    144      -1.6573      2.00000
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    150      -1.1786      2.00000
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    153      -0.9927      2.00012
    154      -0.9063      2.00744
    155      -0.8510      2.04032
    156      -0.8229      2.06475
    157       3.6046      0.00000
    158       3.6740      0.00000
    159       3.7530      0.00000
    160       3.8163      0.00000
    161       3.8495      0.00000
    162       3.8728      0.00000
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    164       3.9903      0.00000
    165       4.0918      0.00000
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    168       4.3337      0.00000
    169       4.8228      0.00000
    170       5.2863      0.00000
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    182       7.0517      0.00000
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    184       7.2964      0.00000
    185       7.4429      0.00000
    186       7.5843      0.00000
    187       7.6258      0.00000
    188       7.8725      0.00000
    189       7.9653      0.00000
    190       7.9938      0.00000
    191       8.1633      0.00000
    192       8.1964      0.00000
    193       8.3438      0.00000
    194       8.4205      0.00000
    195       8.4648      0.00000
    196       8.5282      0.00000
    197       8.6292      0.00000
    198       8.7020      0.00000
    199       8.7916      0.00000
    200       8.9019      0.00000
    201       9.0011      0.00000
    202       9.1228      0.00000
    203       9.1615      0.00000
    204       9.2229      0.00000
    205       9.2457      0.00000
    206       9.2977      0.00000
    207       9.3220      0.00000
    208       9.5398      0.00000
    209       9.6535      0.00000
    210       9.7173      0.00000
    211       9.9637      0.00000
    212      10.0193      0.00000
    213      10.0668      0.00000
    214      10.0985      0.00000
    215      10.1426      0.00000
    216      10.1585      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0217      2.00000
      2     -21.9996      2.00000
      3     -21.9690      2.00000
      4     -21.9570      2.00000
      5     -21.8784      2.00000
      6     -21.8768      2.00000
      7     -21.8440      2.00000
      8     -21.8359      2.00000
      9     -21.8121      2.00000
     10     -21.8014      2.00000
     11     -21.7851      2.00000
     12     -21.7762      2.00000
     13     -20.0353      2.00000
     14     -20.0334      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.7820      2.00000
     18     -19.7545      2.00000
     19     -19.7029      2.00000
     20     -19.6874      2.00000
     21     -19.6032      2.00000
     22     -19.6019      2.00000
     23     -19.5487      2.00000
     24     -19.5450      2.00000
     25     -19.5068      2.00000
     26     -19.5006      2.00000
     27     -19.4694      2.00000
     28     -19.4637      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4633      2.00000
     33      -9.8328      2.00000
     34      -9.8036      2.00000
     35      -9.7551      2.00000
     36      -9.7103      2.00000
     37      -9.6368      2.00000
     38      -9.6261      2.00000
     39      -9.5849      2.00000
     40      -9.5586      2.00000
     41      -9.3849      2.00000
     42      -9.2988      2.00000
     43      -9.2656      2.00000
     44      -9.2196      2.00000
     45      -8.7189      2.00000
     46      -8.7054      2.00000
     47      -8.5852      2.00000
     48      -8.5751      2.00000
     49      -8.4119      2.00000
     50      -8.3617      2.00000
     51      -8.3026      2.00000
     52      -8.2780      2.00000
     53      -8.2097      2.00000
     54      -8.1356      2.00000
     55      -8.1124      2.00000
     56      -7.9863      2.00000
     57      -7.5390      2.00000
     58      -7.5200      2.00000
     59      -7.4924      2.00000
     60      -7.4698      2.00000
     61      -7.3990      2.00000
     62      -7.3760      2.00000
     63      -7.3639      2.00000
     64      -7.3446      2.00000
     65      -7.0976      2.00000
     66      -7.0908      2.00000
     67      -7.0762      2.00000
     68      -7.0474      2.00000
     69      -6.7524      2.00000
     70      -6.6893      2.00000
     71      -6.6790      2.00000
     72      -6.6455      2.00000
     73      -6.5759      2.00000
     74      -6.5546      2.00000
     75      -6.4781      2.00000
     76      -6.4301      2.00000
     77      -6.3232      2.00000
     78      -6.3086      2.00000
     79      -6.2461      2.00000
     80      -6.2021      2.00000
     81      -5.9886      2.00000
     82      -5.9270      2.00000
     83      -5.8115      2.00000
     84      -5.7793      2.00000
     85      -5.6431      2.00000
     86      -5.6091      2.00000
     87      -5.5765      2.00000
     88      -5.5416      2.00000
     89      -5.5051      2.00000
     90      -5.4853      2.00000
     91      -5.4179      2.00000
     92      -5.3657      2.00000
     93      -5.2240      2.00000
     94      -5.1641      2.00000
     95      -5.1195      2.00000
     96      -5.1053      2.00000
     97      -4.8890      2.00000
     98      -4.8293      2.00000
     99      -4.7771      2.00000
    100      -4.7406      2.00000
    101      -4.6969      2.00000
    102      -4.6694      2.00000
    103      -4.6272      2.00000
    104      -4.6130      2.00000
    105      -4.5844      2.00000
    106      -4.5144      2.00000
    107      -4.4637      2.00000
    108      -4.4270      2.00000
    109      -4.2669      2.00000
    110      -4.2488      2.00000
    111      -4.2415      2.00000
    112      -4.2166      2.00000
    113      -4.1167      2.00000
    114      -4.0414      2.00000
    115      -4.0114      2.00000
    116      -3.8822      2.00000
    117      -3.3342      2.00000
    118      -3.1325      2.00000
    119      -2.9358      2.00000
    120      -2.8806      2.00000
    121      -2.8044      2.00000
    122      -2.7647      2.00000
    123      -2.6222      2.00000
    124      -2.5347      2.00000
    125      -2.4787      2.00000
    126      -2.4238      2.00000
    127      -2.3661      2.00000
    128      -2.3346      2.00000
    129      -2.2971      2.00000
    130      -2.2728      2.00000
    131      -2.2428      2.00000
    132      -2.2123      2.00000
    133      -2.1761      2.00000
    134      -2.1120      2.00000
    135      -2.0785      2.00000
    136      -2.0479      2.00000
    137      -2.0135      2.00000
    138      -1.9911      2.00000
    139      -1.9603      2.00000
    140      -1.9284      2.00000
    141      -1.8614      2.00000
    142      -1.7998      2.00000
    143      -1.7544      2.00000
    144      -1.7386      2.00000
    145      -1.4824      2.00000
    146      -1.4478      2.00000
    147      -1.3477      2.00000
    148      -1.2881      2.00000
    149      -1.2338      2.00000
    150      -1.1695      2.00000
    151      -1.1335      2.00000
    152      -1.1047      2.00000
    153      -0.9554      2.00087
    154      -0.8933      2.01197
    155      -0.8310      2.05842
    156      -0.7745      2.02254
    157       3.5983      0.00000
    158       3.6425      0.00000
    159       3.7047      0.00000
    160       3.7625      0.00000
    161       3.8265      0.00000
    162       3.8771      0.00000
    163       3.9094      0.00000
    164       3.9485      0.00000
    165       4.1311      0.00000
    166       4.2146      0.00000
    167       4.2646      0.00000
    168       4.3311      0.00000
    169       5.0671      0.00000
    170       5.4352      0.00000
    171       5.5025      0.00000
    172       5.7121      0.00000
    173       5.8470      0.00000
    174       5.9889      0.00000
    175       6.0470      0.00000
    176       6.1654      0.00000
    177       6.3452      0.00000
    178       6.3965      0.00000
    179       6.4601      0.00000
    180       6.6035      0.00000
    181       7.0557      0.00000
    182       7.1064      0.00000
    183       7.2666      0.00000
    184       7.3398      0.00000
    185       7.6637      0.00000
    186       7.7633      0.00000
    187       7.8533      0.00000
    188       7.9509      0.00000
    189       8.0360      0.00000
    190       8.0692      0.00000
    191       8.1400      0.00000
    192       8.2216      0.00000
    193       8.3411      0.00000
    194       8.3688      0.00000
    195       8.4284      0.00000
    196       8.4793      0.00000
    197       8.6129      0.00000
    198       8.6651      0.00000
    199       8.8260      0.00000
    200       8.9430      0.00000
    201       9.0521      0.00000
    202       9.1130      0.00000
    203       9.1673      0.00000
    204       9.2751      0.00000
    205       9.3033      0.00000
    206       9.4110      0.00000
    207       9.5103      0.00000
    208       9.5712      0.00000
    209       9.6618      0.00000
    210       9.7457      0.00000
    211       9.8146      0.00000
    212       9.8982      0.00000
    213       9.9875      0.00000
    214      10.0324      0.00000
    215      10.1079      0.00000
    216      10.1496      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0434      2.00000
      2     -22.0165      2.00000
      3     -21.9407      2.00000
      4     -21.9325      2.00000
      5     -21.9008      2.00000
      6     -21.8946      2.00000
      7     -21.8305      2.00000
      8     -21.8236      2.00000
      9     -21.8068      2.00000
     10     -21.7994      2.00000
     11     -21.7890      2.00000
     12     -21.7742      2.00000
     13     -20.0366      2.00000
     14     -20.0329      2.00000
     15     -20.0320      2.00000
     16     -20.0316      2.00000
     17     -19.8170      2.00000
     18     -19.7824      2.00000
     19     -19.6603      2.00000
     20     -19.6499      2.00000
     21     -19.6386      2.00000
     22     -19.6338      2.00000
     23     -19.5351      2.00000
     24     -19.5304      2.00000
     25     -19.4988      2.00000
     26     -19.4784      2.00000
     27     -19.4736      2.00000
     28     -19.4713      2.00000
     29     -14.4670      2.00000
     30     -14.4664      2.00000
     31     -14.4631      2.00000
     32     -14.4626      2.00000
     33      -9.8440      2.00000
     34      -9.7918      2.00000
     35      -9.7695      2.00000
     36      -9.7051      2.00000
     37      -9.6738      2.00000
     38      -9.6378      2.00000
     39      -9.5719      2.00000
     40      -9.5258      2.00000
     41      -9.4217      2.00000
     42      -9.2912      2.00000
     43      -9.2449      2.00000
     44      -9.2044      2.00000
     45      -8.7079      2.00000
     46      -8.6966      2.00000
     47      -8.5778      2.00000
     48      -8.5743      2.00000
     49      -8.4447      2.00000
     50      -8.4308      2.00000
     51      -8.2642      2.00000
     52      -8.2587      2.00000
     53      -8.2120      2.00000
     54      -8.1830      2.00000
     55      -8.0539      2.00000
     56      -7.9376      2.00000
     57      -7.5549      2.00000
     58      -7.5192      2.00000
     59      -7.4894      2.00000
     60      -7.4621      2.00000
     61      -7.4236      2.00000
     62      -7.3790      2.00000
     63      -7.3589      2.00000
     64      -7.3428      2.00000
     65      -7.1016      2.00000
     66      -7.0995      2.00000
     67      -7.0728      2.00000
     68      -7.0380      2.00000
     69      -6.7316      2.00000
     70      -6.6760      2.00000
     71      -6.6714      2.00000
     72      -6.6220      2.00000
     73      -6.5969      2.00000
     74      -6.5845      2.00000
     75      -6.4890      2.00000
     76      -6.4869      2.00000
     77      -6.3050      2.00000
     78      -6.3014      2.00000
     79      -6.2268      2.00000
     80      -6.2190      2.00000
     81      -6.0025      2.00000
     82      -5.9209      2.00000
     83      -5.7786      2.00000
     84      -5.7514      2.00000
     85      -5.6558      2.00000
     86      -5.5929      2.00000
     87      -5.5834      2.00000
     88      -5.5494      2.00000
     89      -5.5114      2.00000
     90      -5.4617      2.00000
     91      -5.4120      2.00000
     92      -5.3731      2.00000
     93      -5.2127      2.00000
     94      -5.1969      2.00000
     95      -5.1006      2.00000
     96      -5.0975      2.00000
     97      -4.8535      2.00000
     98      -4.8305      2.00000
     99      -4.7721      2.00000
    100      -4.7236      2.00000
    101      -4.6769      2.00000
    102      -4.6630      2.00000
    103      -4.6139      2.00000
    104      -4.5618      2.00000
    105      -4.5489      2.00000
    106      -4.5133      2.00000
    107      -4.4866      2.00000
    108      -4.4498      2.00000
    109      -4.2621      2.00000
    110      -4.2416      2.00000
    111      -4.2078      2.00000
    112      -4.2023      2.00000
    113      -4.1607      2.00000
    114      -4.0608      2.00000
    115      -4.0589      2.00000
    116      -4.0023      2.00000
    117      -3.4915      2.00000
    118      -3.2128      2.00000
    119      -3.0640      2.00000
    120      -2.9926      2.00000
    121      -2.6192      2.00000
    122      -2.6125      2.00000
    123      -2.5446      2.00000
    124      -2.5350      2.00000
    125      -2.4464      2.00000
    126      -2.4234      2.00000
    127      -2.4091      2.00000
    128      -2.3040      2.00000
    129      -2.3020      2.00000
    130      -2.2630      2.00000
    131      -2.2492      2.00000
    132      -2.1934      2.00000
    133      -2.1840      2.00000
    134      -2.1634      2.00000
    135      -2.1164      2.00000
    136      -2.1045      2.00000
    137      -2.0180      2.00000
    138      -2.0166      2.00000
    139      -1.9456      2.00000
    140      -1.9206      2.00000
    141      -1.8355      2.00000
    142      -1.8178      2.00000
    143      -1.7741      2.00000
    144      -1.7203      2.00000
    145      -1.4764      2.00000
    146      -1.4464      2.00000
    147      -1.2752      2.00000
    148      -1.2677      2.00000
    149      -1.1793      2.00000
    150      -1.1451      2.00000
    151      -1.0645      2.00000
    152      -1.0282      2.00001
    153      -1.0065      2.00005
    154      -0.8857      2.01542
    155      -0.8646      2.02890
    156      -0.8236      2.06424
    157       3.5514      0.00000
    158       3.5783      0.00000
    159       3.7214      0.00000
    160       3.7608      0.00000
    161       3.8032      0.00000
    162       3.8606      0.00000
    163       3.9239      0.00000
    164       3.9620      0.00000
    165       4.1987      0.00000
    166       4.2082      0.00000
    167       4.2898      0.00000
    168       4.3680      0.00000
    169       4.9102      0.00000
    170       5.3482      0.00000
    171       5.5832      0.00000
    172       5.7680      0.00000
    173       6.0276      0.00000
    174       6.1437      0.00000
    175       6.1563      0.00000
    176       6.3174      0.00000
    177       6.3348      0.00000
    178       6.4105      0.00000
    179       6.5726      0.00000
    180       6.7101      0.00000
    181       6.9486      0.00000
    182       6.9759      0.00000
    183       7.1221      0.00000
    184       7.1978      0.00000
    185       7.6627      0.00000
    186       7.6801      0.00000
    187       7.8113      0.00000
    188       7.9204      0.00000
    189       7.9335      0.00000
    190       8.0561      0.00000
    191       8.0913      0.00000
    192       8.1274      0.00000
    193       8.2222      0.00000
    194       8.2390      0.00000
    195       8.3930      0.00000
    196       8.5064      0.00000
    197       8.5404      0.00000
    198       8.6661      0.00000
    199       8.8134      0.00000
    200       8.8976      0.00000
    201       8.9009      0.00000
    202       9.0842      0.00000
    203       9.1810      0.00000
    204       9.2032      0.00000
    205       9.2526      0.00000
    206       9.4720      0.00000
    207       9.5549      0.00000
    208       9.6812      0.00000
    209       9.7505      0.00000
    210       9.8036      0.00000
    211       9.8840      0.00000
    212       9.9208      0.00000
    213       9.9917      0.00000
    214      10.0885      0.00000
    215      10.1241      0.00000
    216      10.2175      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0214      2.00000
      2     -22.0001      2.00000
      3     -21.9689      2.00000
      4     -21.9568      2.00000
      5     -21.8791      2.00000
      6     -21.8762      2.00000
      7     -21.8435      2.00000
      8     -21.8365      2.00000
      9     -21.8121      2.00000
     10     -21.8013      2.00000
     11     -21.7850      2.00000
     12     -21.7762      2.00000
     13     -20.0353      2.00000
     14     -20.0334      2.00000
     15     -20.0321      2.00000
     16     -20.0315      2.00000
     17     -19.7817      2.00000
     18     -19.7550      2.00000
     19     -19.7026      2.00000
     20     -19.6876      2.00000
     21     -19.6034      2.00000
     22     -19.6018      2.00000
     23     -19.5483      2.00000
     24     -19.5452      2.00000
     25     -19.5067      2.00000
     26     -19.5007      2.00000
     27     -19.4694      2.00000
     28     -19.4637      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4639      2.00000
     32     -14.4633      2.00000
     33      -9.8347      2.00000
     34      -9.8024      2.00000
     35      -9.7498      2.00000
     36      -9.7155      2.00000
     37      -9.6371      2.00000
     38      -9.6261      2.00000
     39      -9.5839      2.00000
     40      -9.5591      2.00000
     41      -9.3847      2.00000
     42      -9.2980      2.00000
     43      -9.2655      2.00000
     44      -9.2204      2.00000
     45      -8.7191      2.00000
     46      -8.7055      2.00000
     47      -8.5850      2.00000
     48      -8.5750      2.00000
     49      -8.4124      2.00000
     50      -8.3603      2.00000
     51      -8.3031      2.00000
     52      -8.2774      2.00000
     53      -8.2114      2.00000
     54      -8.1342      2.00000
     55      -8.1132      2.00000
     56      -7.9861      2.00000
     57      -7.5390      2.00000
     58      -7.5197      2.00000
     59      -7.4927      2.00000
     60      -7.4697      2.00000
     61      -7.3991      2.00000
     62      -7.3762      2.00000
     63      -7.3634      2.00000
     64      -7.3455      2.00000
     65      -7.0975      2.00000
     66      -7.0906      2.00000
     67      -7.0760      2.00000
     68      -7.0475      2.00000
     69      -6.7528      2.00000
     70      -6.6894      2.00000
     71      -6.6785      2.00000
     72      -6.6456      2.00000
     73      -6.5752      2.00000
     74      -6.5552      2.00000
     75      -6.4768      2.00000
     76      -6.4312      2.00000
     77      -6.3225      2.00000
     78      -6.3094      2.00000
     79      -6.2460      2.00000
     80      -6.2023      2.00000
     81      -5.9886      2.00000
     82      -5.9273      2.00000
     83      -5.8117      2.00000
     84      -5.7792      2.00000
     85      -5.6418      2.00000
     86      -5.6127      2.00000
     87      -5.5743      2.00000
     88      -5.5398      2.00000
     89      -5.5057      2.00000
     90      -5.4863      2.00000
     91      -5.4174      2.00000
     92      -5.3658      2.00000
     93      -5.2237      2.00000
     94      -5.1641      2.00000
     95      -5.1192      2.00000
     96      -5.1057      2.00000
     97      -4.8890      2.00000
     98      -4.8310      2.00000
     99      -4.7751      2.00000
    100      -4.7399      2.00000
    101      -4.6973      2.00000
    102      -4.6698      2.00000
    103      -4.6272      2.00000
    104      -4.6136      2.00000
    105      -4.5841      2.00000
    106      -4.5145      2.00000
    107      -4.4638      2.00000
    108      -4.4270      2.00000
    109      -4.2664      2.00000
    110      -4.2483      2.00000
    111      -4.2417      2.00000
    112      -4.2170      2.00000
    113      -4.1170      2.00000
    114      -4.0411      2.00000
    115      -4.0117      2.00000
    116      -3.8821      2.00000
    117      -3.3349      2.00000
    118      -3.1307      2.00000
    119      -2.9360      2.00000
    120      -2.8814      2.00000
    121      -2.8042      2.00000
    122      -2.7647      2.00000
    123      -2.6229      2.00000
    124      -2.5355      2.00000
    125      -2.4787      2.00000
    126      -2.4239      2.00000
    127      -2.3666      2.00000
    128      -2.3313      2.00000
    129      -2.2971      2.00000
    130      -2.2741      2.00000
    131      -2.2432      2.00000
    132      -2.2129      2.00000
    133      -2.1740      2.00000
    134      -2.1129      2.00000
    135      -2.0789      2.00000
    136      -2.0480      2.00000
    137      -2.0129      2.00000
    138      -1.9918      2.00000
    139      -1.9608      2.00000
    140      -1.9257      2.00000
    141      -1.8618      2.00000
    142      -1.8012      2.00000
    143      -1.7542      2.00000
    144      -1.7390      2.00000
    145      -1.4827      2.00000
    146      -1.4473      2.00000
    147      -1.3479      2.00000
    148      -1.2871      2.00000
    149      -1.2342      2.00000
    150      -1.1686      2.00000
    151      -1.1350      2.00000
    152      -1.1050      2.00000
    153      -0.9546      2.00090
    154      -0.8925      2.01228
    155      -0.8319      2.05764
    156      -0.7745      2.02262
    157       3.5980      0.00000
    158       3.6433      0.00000
    159       3.7037      0.00000
    160       3.7625      0.00000
    161       3.8283      0.00000
    162       3.8787      0.00000
    163       3.9052      0.00000
    164       3.9490      0.00000
    165       4.1328      0.00000
    166       4.2150      0.00000
    167       4.2628      0.00000
    168       4.3315      0.00000
    169       5.0673      0.00000
    170       5.4353      0.00000
    171       5.5017      0.00000
    172       5.7121      0.00000
    173       5.8473      0.00000
    174       5.9905      0.00000
    175       6.0465      0.00000
    176       6.1647      0.00000
    177       6.3448      0.00000
    178       6.3954      0.00000
    179       6.4611      0.00000
    180       6.6033      0.00000
    181       7.0560      0.00000
    182       7.1049      0.00000
    183       7.2688      0.00000
    184       7.3395      0.00000
    185       7.6651      0.00000
    186       7.7627      0.00000
    187       7.8525      0.00000
    188       7.9509      0.00000
    189       8.0358      0.00000
    190       8.0691      0.00000
    191       8.1400      0.00000
    192       8.2209      0.00000
    193       8.3415      0.00000
    194       8.3701      0.00000
    195       8.4288      0.00000
    196       8.4781      0.00000
    197       8.6126      0.00000
    198       8.6644      0.00000
    199       8.8266      0.00000
    200       8.9430      0.00000
    201       9.0517      0.00000
    202       9.1134      0.00000
    203       9.1669      0.00000
    204       9.2747      0.00000
    205       9.3040      0.00000
    206       9.4123      0.00000
    207       9.5087      0.00000
    208       9.5724      0.00000
    209       9.6608      0.00000
    210       9.7460      0.00000
    211       9.8146      0.00000
    212       9.8989      0.00000
    213       9.9860      0.00000
    214      10.0329      0.00000
    215      10.1071      0.00000
    216      10.1515      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0227      2.00000
      2     -21.9977      2.00000
      3     -21.9712      2.00000
      4     -21.9549      2.00000
      5     -21.8802      2.00000
      6     -21.8768      2.00000
      7     -21.8428      2.00000
      8     -21.8355      2.00000
      9     -21.8125      2.00000
     10     -21.8012      2.00000
     11     -21.7858      2.00000
     12     -21.7756      2.00000
     13     -20.0354      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0316      2.00000
     17     -19.7831      2.00000
     18     -19.7527      2.00000
     19     -19.7051      2.00000
     20     -19.6849      2.00000
     21     -19.6053      2.00000
     22     -19.6021      2.00000
     23     -19.5478      2.00000
     24     -19.5446      2.00000
     25     -19.5060      2.00000
     26     -19.5012      2.00000
     27     -19.4688      2.00000
     28     -19.4645      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4639      2.00000
     32     -14.4633      2.00000
     33      -9.8344      2.00000
     34      -9.8017      2.00000
     35      -9.7517      2.00000
     36      -9.7140      2.00000
     37      -9.6379      2.00000
     38      -9.6266      2.00000
     39      -9.5842      2.00000
     40      -9.5581      2.00000
     41      -9.3841      2.00000
     42      -9.2989      2.00000
     43      -9.2651      2.00000
     44      -9.2207      2.00000
     45      -8.7175      2.00000
     46      -8.7073      2.00000
     47      -8.5833      2.00000
     48      -8.5769      2.00000
     49      -8.4109      2.00000
     50      -8.3614      2.00000
     51      -8.3032      2.00000
     52      -8.2774      2.00000
     53      -8.2106      2.00000
     54      -8.1329      2.00000
     55      -8.1140      2.00000
     56      -7.9870      2.00000
     57      -7.5387      2.00000
     58      -7.5193      2.00000
     59      -7.4937      2.00000
     60      -7.4698      2.00000
     61      -7.3996      2.00000
     62      -7.3756      2.00000
     63      -7.3640      2.00000
     64      -7.3449      2.00000
     65      -7.0976      2.00000
     66      -7.0907      2.00000
     67      -7.0756      2.00000
     68      -7.0478      2.00000
     69      -6.7541      2.00000
     70      -6.6891      2.00000
     71      -6.6785      2.00000
     72      -6.6459      2.00000
     73      -6.5741      2.00000
     74      -6.5549      2.00000
     75      -6.4773      2.00000
     76      -6.4293      2.00000
     77      -6.3225      2.00000
     78      -6.3106      2.00000
     79      -6.2454      2.00000
     80      -6.2030      2.00000
     81      -5.9896      2.00000
     82      -5.9264      2.00000
     83      -5.8124      2.00000
     84      -5.7791      2.00000
     85      -5.6426      2.00000
     86      -5.6097      2.00000
     87      -5.5752      2.00000
     88      -5.5424      2.00000
     89      -5.5046      2.00000
     90      -5.4854      2.00000
     91      -5.4174      2.00000
     92      -5.3659      2.00000
     93      -5.2239      2.00000
     94      -5.1652      2.00000
     95      -5.1197      2.00000
     96      -5.1044      2.00000
     97      -4.8883      2.00000
     98      -4.8309      2.00000
     99      -4.7771      2.00000
    100      -4.7375      2.00000
    101      -4.6978      2.00000
    102      -4.6708      2.00000
    103      -4.6257      2.00000
    104      -4.6146      2.00000
    105      -4.5837      2.00000
    106      -4.5151      2.00000
    107      -4.4634      2.00000
    108      -4.4266      2.00000
    109      -4.2664      2.00000
    110      -4.2493      2.00000
    111      -4.2418      2.00000
    112      -4.2176      2.00000
    113      -4.1151      2.00000
    114      -4.0418      2.00000
    115      -4.0118      2.00000
    116      -3.8816      2.00000
    117      -3.3348      2.00000
    118      -3.1314      2.00000
    119      -2.9339      2.00000
    120      -2.8794      2.00000
    121      -2.8050      2.00000
    122      -2.7660      2.00000
    123      -2.6230      2.00000
    124      -2.5372      2.00000
    125      -2.4782      2.00000
    126      -2.4226      2.00000
    127      -2.3660      2.00000
    128      -2.3345      2.00000
    129      -2.2981      2.00000
    130      -2.2732      2.00000
    131      -2.2441      2.00000
    132      -2.2124      2.00000
    133      -2.1744      2.00000
    134      -2.1129      2.00000
    135      -2.0781      2.00000
    136      -2.0502      2.00000
    137      -2.0130      2.00000
    138      -1.9907      2.00000
    139      -1.9614      2.00000
    140      -1.9283      2.00000
    141      -1.8614      2.00000
    142      -1.7980      2.00000
    143      -1.7541      2.00000
    144      -1.7378      2.00000
    145      -1.4809      2.00000
    146      -1.4484      2.00000
    147      -1.3457      2.00000
    148      -1.2894      2.00000
    149      -1.2328      2.00000
    150      -1.1696      2.00000
    151      -1.1342      2.00000
    152      -1.1057      2.00000
    153      -0.9561      2.00084
    154      -0.8918      2.01257
    155      -0.8306      2.05875
    156      -0.7758      2.02689
    157       3.5980      0.00000
    158       3.6431      0.00000
    159       3.7038      0.00000
    160       3.7637      0.00000
    161       3.8274      0.00000
    162       3.8754      0.00000
    163       3.9088      0.00000
    164       3.9486      0.00000
    165       4.1319      0.00000
    166       4.2161      0.00000
    167       4.2627      0.00000
    168       4.3314      0.00000
    169       5.0677      0.00000
    170       5.4349      0.00000
    171       5.5021      0.00000
    172       5.7114      0.00000
    173       5.8464      0.00000
    174       5.9915      0.00000
    175       6.0454      0.00000
    176       6.1652      0.00000
    177       6.3450      0.00000
    178       6.3958      0.00000
    179       6.4613      0.00000
    180       6.6030      0.00000
    181       7.0566      0.00000
    182       7.1055      0.00000
    183       7.2673      0.00000
    184       7.3405      0.00000
    185       7.6646      0.00000
    186       7.7630      0.00000
    187       7.8532      0.00000
    188       7.9515      0.00000
    189       8.0369      0.00000
    190       8.0693      0.00000
    191       8.1402      0.00000
    192       8.2201      0.00000
    193       8.3412      0.00000
    194       8.3688      0.00000
    195       8.4279      0.00000
    196       8.4782      0.00000
    197       8.6115      0.00000
    198       8.6652      0.00000
    199       8.8267      0.00000
    200       8.9440      0.00000
    201       9.0506      0.00000
    202       9.1136      0.00000
    203       9.1681      0.00000
    204       9.2738      0.00000
    205       9.3030      0.00000
    206       9.4113      0.00000
    207       9.5095      0.00000
    208       9.5729      0.00000
    209       9.6617      0.00000
    210       9.7458      0.00000
    211       9.8142      0.00000
    212       9.8986      0.00000
    213       9.9849      0.00000
    214      10.0336      0.00000
    215      10.1083      0.00000
    216      10.1515      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.379  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.624   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.624   0.022   0.094 -14.097  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.423  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.423  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.571   3.560   0.000   5.131
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.571   3.564   0.000   5.135
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.128
 17        1.570   3.561   0.000   5.131
 18        1.570   3.562   0.000   5.132
 19        1.570   3.561   0.000   5.131
 20        1.570   3.561   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.709   0.000   2.583
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.626   0.044   0.000   0.670
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.941 131.268  39.663 249.873

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.54: real time    7.55
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.27927 -2964.70494 -3818.88434    -0.89836    -0.27054     1.10016
  Hartree  3196.48906  3660.93785  3275.28627    -0.06476     0.07359     0.08583
  E(xc)   -1437.40859 -1435.00819 -1436.88412    -0.00117    -0.00037     0.00086
  Local   -3194.72350 -4500.10283 -3309.96838     0.73142     0.07293    -0.89834
  n-local  -948.35670  -979.45514  -965.29321     0.01802     0.02188    -0.03030
  augment   313.69457   319.29964   317.87031     0.00823    -0.00108    -0.00586
  Kinetic  5261.26524  5254.16646  5293.46493     0.12179     0.01638    -0.14930
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.87456     0.32661     0.78519    -0.08484    -0.08722     0.10305
  in kB       1.83368     0.68479     1.64631    -0.17789    -0.18288     0.21605
  external pressure =        1.39 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.912E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.136E-02 -.838E-03 -.853E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.105E-03 0.120E-03 0.104E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.681E-03 -.264E-03 -.893E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.532E-03 0.147E-03 0.102E-02
   0.834E+02 -.987E+02 -.105E+03   -.123E+03 0.913E+02 0.117E+03   0.392E+02 0.743E+01 -.117E+02   0.145E-03 -.481E-03 -.839E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.497E-03 0.187E-03 0.888E-03
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.911E+02 0.117E+03   0.392E+02 -.746E+01 -.117E+02   -.550E-03 -.162E-03 -.109E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.485E-03 0.396E-03 0.103E-02
   -.749E+02 -.884E+02 0.125E+03   0.111E+03 0.761E+02 -.145E+03   -.361E+02 0.123E+02 0.193E+02   0.173E-03 0.597E-03 -.394E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.587E-03 -.727E-03 0.154E-02
   -.758E+02 0.890E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.363E+02 -.120E+02 0.195E+02   -.138E-02 0.460E-03 -.138E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.390E-04 0.177E-03 0.151E-02
   -.632E+02 -.759E+02 0.128E+03   0.457E+02 0.109E+03 -.148E+03   0.173E+02 -.328E+02 0.196E+02   0.131E-02 -.727E-03 -.399E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.319E-03 -.451E-03 0.118E-02
   -.641E+02 0.753E+02 0.128E+03   0.471E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.960E-03 -.333E-03 -.137E-02
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.220E-03 0.841E-04 0.148E-02
   -.819E+02 -.160E+03 -.480E+01   0.912E+02 0.183E+03 -.287E+02   -.930E+01 -.228E+02 0.335E+02   0.306E-03 0.114E-03 -.603E-03
   0.820E+02 0.160E+03 -.485E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.350E-03 -.672E-03 0.276E-03
   -.819E+02 0.160E+03 -.486E+01   0.912E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.558E-03 0.102E-02 0.185E-03
   0.820E+02 -.160E+03 -.483E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.657E-03 -.780E-04 0.120E-03
   0.996E+01 -.161E+03 0.414E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.338E+02   0.371E-03 0.152E-03 0.121E-02
   -.993E+01 0.161E+03 0.411E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   0.751E-03 -.890E-03 -.891E-03
   0.996E+01 0.161E+03 0.413E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.339E+02   -.395E-03 0.414E-03 0.118E-02
   -.993E+01 -.161E+03 0.415E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   -.619E-03 -.289E-04 -.124E-02
   -.588E+02 0.810E+02 0.410E+02   0.632E+02 -.860E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.585E-03 -.219E-03 -.561E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.494E+01 0.395E+01   -.225E-03 0.366E-03 0.643E-03
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   0.271E+02 -.110E+03 -.470E+01   -.274E+02 0.118E+03 0.456E+01   0.289E+00 -.777E+01 0.150E+00   0.424E-03 -.399E-03 -.349E-03
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   0.271E+02 0.110E+03 -.467E+01   -.274E+02 -.118E+03 0.452E+01   0.290E+00 0.777E+01 0.152E+00   -.471E-03 0.245E-04 -.660E-03
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   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.316E+01 -.372E+01 0.292E+01   -.134E-04 0.843E-04 0.225E-03
   -.327E+02 -.361E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.154E-03 -.201E-04 -.231E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.477E-04 -.196E-04 0.230E-03
   0.200E+02 0.210E+02 -.456E+02   -.222E+02 -.234E+02 0.501E+02   0.219E+01 0.249E+01 -.461E+01   0.415E-03 0.230E-03 -.270E-04
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   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.198E-03 0.480E-04 -.189E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.907E-04 -.134E-04 0.184E-03
   -.709E+01 0.548E+02 -.741E+00   0.740E+01 -.604E+02 0.643E+00   -.312E+00 0.569E+01 0.948E-01   0.531E-04 -.321E-04 0.329E-04
   0.710E+01 -.548E+02 -.755E+00   -.741E+01 0.604E+02 0.660E+00   0.312E+00 -.569E+01 0.936E-01   0.122E-03 0.111E-04 -.122E-03
   -.709E+01 -.548E+02 -.747E+00   0.740E+01 0.604E+02 0.649E+00   -.312E+00 -.569E+01 0.945E-01   -.735E-04 -.169E-05 0.116E-03
   0.709E+01 0.548E+02 -.742E+00   -.741E+01 -.605E+02 0.644E+00   0.312E+00 0.569E+01 0.948E-01   -.119E-03 0.603E-04 -.149E-03
   -.117E+02 -.278E+02 0.234E+02   0.123E+02 0.338E+02 -.260E+02   -.510E+00 -.593E+01 0.257E+01   -.125E-03 -.890E-04 0.169E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.104E-03 -.882E-04 -.552E-04
   -.117E+02 0.278E+02 0.234E+02   0.123E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.399E-04 0.619E-04 -.777E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.126E-03 -.148E-05 0.143E-04
   0.360E+01 0.243E+02 0.305E+02   -.287E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.451E-04 -.112E-03 0.468E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.946E-04 0.232E-04 -.347E-04
   0.360E+01 -.244E+02 0.305E+02   -.287E+01 0.290E+02 -.352E+02   -.728E+00 -.464E+01 0.479E+01   0.213E-04 -.237E-04 -.128E-03
   -.360E+01 0.244E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.727E+00 0.464E+01 0.479E+01   0.119E-03 0.533E-04 0.425E-04
   -.389E+02 0.800E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.299E-04 -.817E-04 0.272E-03
   0.389E+02 -.802E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.180E-03 -.130E-04 -.957E-04
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.189E-04 0.266E-04 0.166E-03
   0.389E+02 0.799E+00 -.190E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.288E-03 0.906E-04 -.304E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.962E-04 -.671E-05 0.230E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.427E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.458E-04 -.120E-03 -.249E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.128E-03 0.308E-04 0.243E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.355E-04 -.788E-04 -.175E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.809E-04 -.451E-04 0.223E-03
   -.157E+02 -.323E+02 -.306E+02   0.153E+02 0.375E+02 0.352E+02   0.434E+00 -.528E+01 -.467E+01   -.154E-03 -.342E-04 -.344E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.622E-04 -.955E-05 0.195E-03
   -.157E+02 0.323E+02 -.305E+02   0.153E+02 -.376E+02 0.352E+02   0.434E+00 0.528E+01 -.467E+01   0.209E-04 0.184E-03 -.191E-03
   -.511E+02 0.340E+00 0.464E+02   0.561E+02 0.122E+00 -.493E+02   -.495E+01 -.467E+00 0.294E+01   -.337E-03 -.391E-03 0.784E-03
   0.511E+02 -.352E+00 0.463E+02   -.560E+02 -.108E+00 -.493E+02   0.495E+01 0.464E+00 0.294E+01   -.648E-03 -.148E-03 -.535E-03
   -.511E+02 -.345E+00 0.463E+02   0.561E+02 -.118E+00 -.493E+02   -.495E+01 0.469E+00 0.294E+01   0.318E-03 0.105E-03 -.590E-04
   0.511E+02 0.346E+00 0.464E+02   -.560E+02 0.116E+00 -.493E+02   0.493E+01 -.469E+00 0.295E+01   0.748E-03 0.183E-03 -.223E-03
   0.140E+03 0.201E+02 0.404E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.417E-03 -.211E-03 0.766E-03
   -.140E+03 -.201E+02 0.400E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.295E-03 -.272E-03 -.115E-02
   0.140E+03 -.201E+02 0.401E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.750E-03 0.164E-03 0.616E-03
   -.140E+03 0.201E+02 0.409E+01   0.168E+03 -.251E+02 -.197E+02   -.275E+02 0.498E+01 0.156E+02   0.250E-03 0.200E-03 -.499E-03
   -.308E+02 0.539E+01 -.107E+01   0.301E+02 -.549E+01 0.946E+00   0.667E+00 0.106E+00 0.122E+00   0.122E-02 -.707E-03 -.250E-02
   0.310E+02 -.555E+01 -.112E+01   -.304E+02 0.570E+01 0.995E+00   -.643E+00 -.145E+00 0.116E+00   -.248E-03 0.340E-03 0.315E-02
   -.308E+02 -.554E+01 -.110E+01   0.301E+02 0.572E+01 0.102E+01   0.712E+00 -.172E+00 0.850E-01   -.161E-02 0.109E-02 -.198E-02
   0.310E+02 0.555E+01 -.111E+01   -.304E+02 -.570E+01 0.988E+00   -.640E+00 0.146E+00 0.117E+00   -.172E-02 0.280E-03 0.280E-02
 -----------------------------------------------------------------------------------------------
   -.685E+00 0.927E-01 -.871E+02   -.210E-12 -.393E-12 -.321E-13   0.683E+00 -.916E-01 0.870E+02   0.168E-02 -.146E-02 0.467E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.010860     -0.006340      0.000933
      5.85174      4.41008      7.77832         0.009139     -0.000243      0.002769
      7.23227      0.58482      2.05292        -0.006998     -0.001313      0.002594
      1.49040      7.06570      7.77832         0.007753      0.001795      0.002978
      1.17849      1.78907      2.03720        -0.005131      0.001187      0.000496
      7.54419      5.86146      7.76259         0.002906     -0.006057      0.002964
      5.53982      2.03619      2.03720        -0.000502     -0.007405      0.002849
      3.18285      5.61433      7.76259         0.001082      0.007321      0.001736
      3.88750      5.58035      0.47905        -0.076972      0.090010      0.020599
      4.83517      2.07017      6.20445         0.001669     -0.001652     -0.000845
      8.24884      5.89543      0.47905         0.005829      0.002545     -0.002507
      0.47384      1.75509      6.20445         0.001138      0.000823     -0.001950
      2.19921      7.04183      0.44383        -0.101417      0.230986     -0.109610
      6.52346      0.60869      6.16923        -0.002451     -0.000074     -0.000734
      6.56055      4.43396      0.44383         0.007366      0.002829      0.000185
      2.16213      3.21657      6.16923        -0.003710     -0.000818     -0.001282
      4.95944      4.93485      3.06032         0.003320     -0.006255     -0.000874
      3.76324      2.71567      8.78572        -0.002731      0.002047     -0.008757
      0.59810      6.54093      3.06032         0.000955      0.006098     -0.008019
      8.12457      1.10959      8.78572        -0.001424     -0.005372     -0.003956
      4.40000      4.87738      5.22096        -0.001102     -0.005767      0.005344
      4.32268      2.77314     10.94636        -0.000181      0.004864      0.001179
      0.03866      6.59841      5.22096         0.000163      0.006053      0.002522
      8.68401      1.05212     10.94636         0.002601     -0.007278      0.004385
      2.37244      2.12406      1.73943         0.018358     -0.008292     -0.011658
      6.35023      5.52646      7.46483        -0.015966      0.015993     -0.014074
      6.73378      1.70120      1.73943         0.012290      0.017092     -0.013386
      1.98889      5.94933      7.46483        -0.013398     -0.017914     -0.014576
      2.81168      6.05581      0.95156         0.155791     -0.412990      0.155322
      5.91099      1.60222      6.67695         0.004779      0.008269      0.013358
      7.17302      5.42748      0.95156        -0.011005      0.003542      0.014128
      1.54966      2.22304      6.67695         0.006368     -0.007058      0.013646
      4.70718      4.30298      4.13649         0.000438      0.015865      0.000723
      4.01549      3.34754      9.86189         0.001525     -0.012037      0.007734
      0.34584      7.17281      4.13649        -0.001146     -0.013125      0.005429
      8.37683      0.47772      9.86189        -0.000384      0.014090      0.001560
      2.98832      1.39735      1.17067         0.000402      0.004853      0.001220
      5.73435      6.25318      6.89606         0.001016     -0.002292      0.001090
      7.34966      2.42791      1.17067        -0.001079     -0.001978      0.001051
      1.37301      5.22261      6.89606         0.000982      0.002283      0.001033
      2.37727      5.57205      1.85315         0.033986      0.068061     -0.055695
      6.34540      2.07847      7.57855        -0.000424     -0.001037     -0.000541
      6.73861      5.90374      1.85315         0.000271     -0.001340     -0.000913
      1.98406      1.74679      7.57855        -0.000206      0.001243     -0.000563
      4.76269      3.19589      4.11436        -0.000365      0.000846     -0.001198
      3.95998      4.45464      9.83976         0.000314     -0.000888      0.000405
      0.40136      0.62937      4.11436        -0.000062     -0.000976     -0.001130
      8.32132      7.02115      9.83976        -0.000072      0.000841     -0.001375
      0.71609      4.85159      3.46300         0.000088      0.001920      0.000871
      8.00658      2.79893      9.18840         0.000630     -0.001566      0.001454
      5.07743      6.62420      3.46300        -0.001111     -0.003729      0.000662
      3.64524      1.02633      9.18840         0.000415      0.004008      0.001260
      0.74117      3.15247      3.13074        -0.002846      0.008432      0.008236
      7.98150      4.49805      8.85614         0.002798     -0.007856      0.007925
      5.10251      0.67279      3.13074        -0.002595     -0.007453      0.007920
      3.62016      6.97773      8.85614         0.002517      0.006801      0.007979
      1.38574      3.72703      4.60455        -0.002600      0.002851     -0.007229
      7.33694      3.92350     10.32994         0.002216     -0.002583     -0.006625
      5.74708      0.09823      4.60455        -0.003026     -0.002731     -0.007257
      2.97560      7.55229     10.32994         0.007745      0.005710     -0.017144
      7.95018      4.68042      4.99747         0.003450     -0.003959     -0.001689
      0.77249      2.97011     10.72287        -0.003323      0.004764     -0.001462
      3.58884      6.79537      4.99747         0.003611      0.003501     -0.001881
      5.13383      0.85515     10.72287        -0.003618     -0.003073     -0.002235
      8.13240      3.03149      5.17369        -0.000800      0.006895     -0.003942
      0.59027      4.61903     10.89909         0.000828     -0.008056     -0.003620
      3.77106      0.79377      5.17369        -0.000630     -0.006807     -0.003977
      4.95161      6.85675     10.89909        -0.001272      0.000661     -0.000980
      0.63090      3.88174      3.88237         0.009366     -0.005261     -0.001643
      8.09177      3.76879      9.60776        -0.009590      0.004980     -0.001585
      4.99224      7.59405      3.88237         0.009377      0.005698     -0.001171
      3.73043      0.05648      9.60776        -0.010887     -0.006816      0.003168
      8.04581      3.79255      4.47702        -0.010475     -0.004340      0.003490
      0.67686      3.85797     10.20242         0.010607      0.004390      0.003319
      3.68447      0.03271      4.47702        -0.010593      0.004665      0.003598
      5.03820      7.61781     10.20242         0.012174     -0.000651      0.000921
      4.72373      3.82033      1.26521        -0.008008      0.013373     -0.004363
      3.99894      3.83020      6.99060        -0.000240     -0.000618     -0.001681
      0.36239      0.00493      1.26521        -0.016065      0.005421      0.005404
      8.36028      7.64559      6.99060        -0.000999      0.000392     -0.002308
 -----------------------------------------------------------------------------------
    total drift:                                0.000262     -0.000359     -0.157427


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62034900 eV

  energy  without entropy=     -482.63766284  energy(sigma->0) =     -482.62612028

 d Force = 0.1119978E-03[-0.193E-02, 0.215E-02]  d Energy = 0.1066803E-03 0.532E-05
 d Force =-0.6542167E+00[-0.642E+00,-0.666E+00]  d Ewald  =-0.6542620E+00 0.453E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  29/ 66
  Displacement:        1/  2
  Total:              57/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.88: real time    0.89
     LOOP+:  cpu time   46.25: real time   55.46


----------------------------------------- Iteration   59(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.76: real time    4.76
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.84: real time    4.86

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.2711877E-03  (-0.3461304E-01)
 number of electron     312.0020632 magnetization 
 augmentation part       51.5858901 magnetization 

 Broyden mixing:
  rms(total) = 0.18648E-01    rms(broyden)= 0.18607E-01
  rms(prec ) = 0.21365E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.41877265
  -Hartree energ DENC   =    -10132.35078258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33037564
  PAW double counting   =     28144.03396831   -28905.17410342
  entropy T*S    EENTRO =         0.01717048
  eigenvalues    EBANDS =     -2544.44767445
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62062019 eV

  energy without entropy =     -482.63779067  energy(sigma->0) =     -482.62634368


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.63: real time    5.64
       DOS:  cpu time    0.00: real time    0.01
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.72: real time    5.74

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) :-0.1916733E-04  (-0.4612815E-03)
 number of electron     312.0020631 magnetization 
 augmentation part       51.5855377 magnetization 

 Broyden mixing:
  rms(total) = 0.11854E-01    rms(broyden)= 0.11850E-01
  rms(prec ) = 0.13268E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5714
  1.5714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.41877265
  -Hartree energ DENC   =    -10132.31075995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32689275
  PAW double counting   =     28142.60800698   -28903.75509791
  entropy T*S    EENTRO =         0.01718777
  eigenvalues    EBANDS =     -2544.47729484
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62063936 eV

  energy without entropy =     -482.63782713  energy(sigma->0) =     -482.62636861


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.92: real time    5.93
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.00: real time    6.02

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) : 0.1383024E-03  (-0.3476006E-04)
 number of electron     312.0020631 magnetization 
 augmentation part       51.5861951 magnetization 

 Broyden mixing:
  rms(total) = 0.46026E-02    rms(broyden)= 0.46012E-02
  rms(prec ) = 0.53559E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5846
  0.8421  2.3270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.41877265
  -Hartree energ DENC   =    -10132.28384214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32470109
  PAW double counting   =     28141.07044333   -28902.21111517
  entropy T*S    EENTRO =         0.01717933
  eigenvalues    EBANDS =     -2544.50829332
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62050105 eV

  energy without entropy =     -482.63768038  energy(sigma->0) =     -482.62622750


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.56: real time    5.56
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.64: real time    5.65

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) : 0.1835116E-04  (-0.1238107E-04)
 number of electron     312.0020631 magnetization 
 augmentation part       51.5858358 magnetization 

 Broyden mixing:
  rms(total) = 0.13888E-02    rms(broyden)= 0.13881E-02
  rms(prec ) = 0.16921E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4220
  2.3284  0.9688  0.9688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.41877265
  -Hartree energ DENC   =    -10132.32328649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32668306
  PAW double counting   =     28140.11331236   -28901.25735365
  entropy T*S    EENTRO =         0.01716778
  eigenvalues    EBANDS =     -2544.46743159
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62048270 eV

  energy without entropy =     -482.63765048  energy(sigma->0) =     -482.62620530


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.90: real time    5.91
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.98: real time    5.99

 eigenvalue-minimisations  :  5040
 total energy-change (2. order) : 0.2606248E-07  (-0.2964819E-05)
 number of electron     312.0020631 magnetization 
 augmentation part       51.5860160 magnetization 

 Broyden mixing:
  rms(total) = 0.83003E-03    rms(broyden)= 0.82945E-03
  rms(prec ) = 0.97382E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3682
  2.3247  1.3363  0.9059  0.9059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.41877265
  -Hartree energ DENC   =    -10132.32318228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32669422
  PAW double counting   =     28139.97822201   -28901.11571594
  entropy T*S    EENTRO =         0.01717212
  eigenvalues    EBANDS =     -2544.47409863
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62048268 eV

  energy without entropy =     -482.63765480  energy(sigma->0) =     -482.62620672


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.34: real time    5.35
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.38: real time    5.39

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.1866670E-06  (-0.4738401E-06)
 number of electron     312.0020631 magnetization 
 augmentation part       51.5860160 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.41877265
  -Hartree energ DENC   =    -10132.33709721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32733990
  PAW double counting   =     28139.88823778   -28901.02990357
  entropy T*S    EENTRO =         0.01716791
  eigenvalues    EBANDS =     -2544.45665349
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62048286 eV

  energy without entropy =     -482.63765078  energy(sigma->0) =     -482.62620550


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8701
   2-  1s   -505.8686
   3-  1s   -505.8697
   4-  1s   -505.8678
   5-  1s   -506.0253
   6-  1s   -506.0260
   7-  1s   -506.0280
   8-  1s   -506.0260
   9-  1s   -506.0562
  10-  1s   -506.0316
  11-  1s   -506.0309
  12-  1s   -506.0310
  13-  1s   -506.1258
  14-  1s   -506.1460
  15-  1s   -506.1482
  16-  1s   -506.1461
  17-  1s   -505.9772
  18-  1s   -505.9754
  19-  1s   -505.9726
  20-  1s   -505.9721
  21-  1s   -505.9181
  22-  1s   -505.9187
  23-  1s   -505.9156
  24-  1s   -505.9131
  25-  1s   -267.2559
  26-  1s   -267.2568
  27-  1s   -267.2577
  28-  1s   -267.2563
  29-  1s   -267.3773
  30-  1s   -267.3736
  31-  1s   -267.3743
  32-  1s   -267.3734
  33-  1s   -267.2776
  34-  1s   -267.2778
  35-  1s   -267.2744
  36-  1s   -267.2726
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3144
  70-  1s   -378.3143
  71-  1s   -378.3150
  72-  1s   -378.3116
  73-  1s   -376.6140
  74-  1s   -376.6141
  75-  1s   -376.6143
  76-  1s   -376.6158
  77-  1s  -9518.5492  2s  -1151.9933  2p   -997.6435  3s   -123.5776  3p    -77.7750
     
  78-  1s  -9518.5424  2s  -1151.9864  2p   -997.6367  3s   -123.5710  3p    -77.7684
     
  79-  1s  -9518.5364  2s  -1151.9806  2p   -997.6308  3s   -123.5647  3p    -77.7621
     
  80-  1s  -9518.5413  2s  -1151.9853  2p   -997.6356  3s   -123.5700  3p    -77.7673
     

 E-fermi :  -0.6820     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0674      2.00000
      2     -22.0230      2.00000
      3     -21.9403      2.00000
      4     -21.9344      2.00000
      5     -21.8674      2.00000
      6     -21.8661      2.00000
      7     -21.8348      2.00000
      8     -21.8233      2.00000
      9     -21.8085      2.00000
     10     -21.7896      2.00000
     11     -21.7837      2.00000
     12     -21.7672      2.00000
     13     -20.0417      2.00000
     14     -20.0344      2.00000
     15     -20.0317      2.00000
     16     -20.0310      2.00000
     17     -19.8422      2.00000
     18     -19.7905      2.00000
     19     -19.6561      2.00000
     20     -19.6452      2.00000
     21     -19.5971      2.00000
     22     -19.5794      2.00000
     23     -19.5564      2.00000
     24     -19.5427      2.00000
     25     -19.5183      2.00000
     26     -19.4683      2.00000
     27     -19.4666      2.00000
     28     -19.4642      2.00000
     29     -14.4694      2.00000
     30     -14.4683      2.00000
     31     -14.4617      2.00000
     32     -14.4609      2.00000
     33      -9.9389      2.00000
     34      -9.8860      2.00000
     35      -9.8659      2.00000
     36      -9.8068      2.00000
     37      -9.7414      2.00000
     38      -9.6714      2.00000
     39      -9.5987      2.00000
     40      -9.5927      2.00000
     41      -9.2710      2.00000
     42      -9.1521      2.00000
     43      -9.1297      2.00000
     44      -9.0404      2.00000
     45      -8.5986      2.00000
     46      -8.5969      2.00000
     47      -8.5918      2.00000
     48      -8.5709      2.00000
     49      -8.5228      2.00000
     50      -8.5206      2.00000
     51      -8.2617      2.00000
     52      -8.2454      2.00000
     53      -8.2323      2.00000
     54      -8.2245      2.00000
     55      -7.8152      2.00000
     56      -7.6453      2.00000
     57      -7.6271      2.00000
     58      -7.6079      2.00000
     59      -7.5382      2.00000
     60      -7.4426      2.00000
     61      -7.4294      2.00000
     62      -7.4191      2.00000
     63      -7.3523      2.00000
     64      -7.3359      2.00000
     65      -7.1524      2.00000
     66      -7.1366      2.00000
     67      -7.1291      2.00000
     68      -7.0476      2.00000
     69      -6.8044      2.00000
     70      -6.7693      2.00000
     71      -6.7385      2.00000
     72      -6.7286      2.00000
     73      -6.6514      2.00000
     74      -6.5497      2.00000
     75      -6.4862      2.00000
     76      -6.3976      2.00000
     77      -6.2656      2.00000
     78      -6.2067      2.00000
     79      -6.1094      2.00000
     80      -6.0821      2.00000
     81      -6.0529      2.00000
     82      -5.9072      2.00000
     83      -5.7574      2.00000
     84      -5.7153      2.00000
     85      -5.6800      2.00000
     86      -5.5969      2.00000
     87      -5.5740      2.00000
     88      -5.5530      2.00000
     89      -5.4940      2.00000
     90      -5.4472      2.00000
     91      -5.4169      2.00000
     92      -5.4019      2.00000
     93      -5.3014      2.00000
     94      -5.2328      2.00000
     95      -5.1425      2.00000
     96      -5.0655      2.00000
     97      -4.9860      2.00000
     98      -4.9589      2.00000
     99      -4.8239      2.00000
    100      -4.7690      2.00000
    101      -4.7543      2.00000
    102      -4.6327      2.00000
    103      -4.5845      2.00000
    104      -4.5686      2.00000
    105      -4.5175      2.00000
    106      -4.4814      2.00000
    107      -4.4383      2.00000
    108      -4.4183      2.00000
    109      -4.2597      2.00000
    110      -4.2423      2.00000
    111      -4.2035      2.00000
    112      -4.1352      2.00000
    113      -4.0986      2.00000
    114      -3.8956      2.00000
    115      -3.7721      2.00000
    116      -3.7671      2.00000
    117      -3.7464      2.00000
    118      -3.3491      2.00000
    119      -2.9821      2.00000
    120      -2.8442      2.00000
    121      -2.8116      2.00000
    122      -2.7207      2.00000
    123      -2.6729      2.00000
    124      -2.6631      2.00000
    125      -2.5886      2.00000
    126      -2.5043      2.00000
    127      -2.4751      2.00000
    128      -2.4423      2.00000
    129      -2.3603      2.00000
    130      -2.3131      2.00000
    131      -2.2928      2.00000
    132      -2.2891      2.00000
    133      -2.2024      2.00000
    134      -2.1681      2.00000
    135      -2.1073      2.00000
    136      -2.0879      2.00000
    137      -2.0770      2.00000
    138      -2.0562      2.00000
    139      -1.8704      2.00000
    140      -1.8645      2.00000
    141      -1.8277      2.00000
    142      -1.6546      2.00000
    143      -1.6426      2.00000
    144      -1.6310      2.00000
    145      -1.3517      2.00000
    146      -1.3084      2.00000
    147      -1.3058      2.00000
    148      -1.2438      2.00000
    149      -1.2415      2.00000
    150      -1.2143      2.00000
    151      -1.1643      2.00000
    152      -1.0577      2.00000
    153      -1.0270      2.00001
    154      -0.8153      2.06781
    155      -0.7456      1.87103
    156      -0.6959      1.23230
    157       3.5875      0.00000
    158       3.6274      0.00000
    159       3.6911      0.00000
    160       3.7621      0.00000
    161       3.7814      0.00000
    162       3.8883      0.00000
    163       4.0211      0.00000
    164       4.0704      0.00000
    165       4.1126      0.00000
    166       4.1256      0.00000
    167       4.2117      0.00000
    168       4.3914      0.00000
    169       4.6198      0.00000
    170       5.1053      0.00000
    171       5.7020      0.00000
    172       5.8620      0.00000
    173       6.0753      0.00000
    174       6.1395      0.00000
    175       6.3209      0.00000
    176       6.3985      0.00000
    177       6.5794      0.00000
    178       6.5969      0.00000
    179       6.7147      0.00000
    180       6.7671      0.00000
    181       6.8685      0.00000
    182       7.1127      0.00000
    183       7.1312      0.00000
    184       7.4116      0.00000
    185       7.4693      0.00000
    186       7.6089      0.00000
    187       7.7292      0.00000
    188       7.7426      0.00000
    189       7.8682      0.00000
    190       7.9219      0.00000
    191       8.0125      0.00000
    192       8.2311      0.00000
    193       8.2332      0.00000
    194       8.2659      0.00000
    195       8.3186      0.00000
    196       8.4382      0.00000
    197       8.5588      0.00000
    198       8.7087      0.00000
    199       8.7354      0.00000
    200       8.7646      0.00000
    201       8.9244      0.00000
    202       9.0869      0.00000
    203       9.2606      0.00000
    204       9.2753      0.00000
    205       9.2805      0.00000
    206       9.3795      0.00000
    207       9.4443      0.00000
    208       9.5963      0.00000
    209       9.7442      0.00000
    210       9.7494      0.00000
    211       9.7594      0.00000
    212       9.9058      0.00000
    213       9.9972      0.00000
    214      10.1732      0.00000
    215      10.1797      0.00000
    216      10.1925      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0412      2.00000
      2     -22.0021      2.00000
      3     -21.9802      2.00000
      4     -21.9565      2.00000
      5     -21.8546      2.00000
      6     -21.8531      2.00000
      7     -21.8352      2.00000
      8     -21.8288      2.00000
      9     -21.8071      2.00000
     10     -21.7993      2.00000
     11     -21.7814      2.00000
     12     -21.7715      2.00000
     13     -20.0389      2.00000
     14     -20.0341      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8003      2.00000
     18     -19.7560      2.00000
     19     -19.7088      2.00000
     20     -19.6843      2.00000
     21     -19.5763      2.00000
     22     -19.5597      2.00000
     23     -19.5486      2.00000
     24     -19.5417      2.00000
     25     -19.5151      2.00000
     26     -19.4881      2.00000
     27     -19.4732      2.00000
     28     -19.4714      2.00000
     29     -14.4674      2.00000
     30     -14.4662      2.00000
     31     -14.4636      2.00000
     32     -14.4625      2.00000
     33      -9.9230      2.00000
     34      -9.8931      2.00000
     35      -9.8410      2.00000
     36      -9.8113      2.00000
     37      -9.7196      2.00000
     38      -9.6573      2.00000
     39      -9.6433      2.00000
     40      -9.6195      2.00000
     41      -9.2398      2.00000
     42      -9.1817      2.00000
     43      -9.0572      2.00000
     44      -9.0256      2.00000
     45      -8.6122      2.00000
     46      -8.6029      2.00000
     47      -8.5883      2.00000
     48      -8.5783      2.00000
     49      -8.4766      2.00000
     50      -8.4167      2.00000
     51      -8.2998      2.00000
     52      -8.2583      2.00000
     53      -8.2435      2.00000
     54      -8.1908      2.00000
     55      -8.1107      2.00000
     56      -7.9643      2.00000
     57      -7.5918      2.00000
     58      -7.5274      2.00000
     59      -7.4510      2.00000
     60      -7.4186      2.00000
     61      -7.4179      2.00000
     62      -7.3913      2.00000
     63      -7.3867      2.00000
     64      -7.3543      2.00000
     65      -7.1428      2.00000
     66      -7.1294      2.00000
     67      -7.0796      2.00000
     68      -7.0571      2.00000
     69      -6.7831      2.00000
     70      -6.7298      2.00000
     71      -6.6831      2.00000
     72      -6.6346      2.00000
     73      -6.5880      2.00000
     74      -6.5629      2.00000
     75      -6.4221      2.00000
     76      -6.3946      2.00000
     77      -6.3063      2.00000
     78      -6.2463      2.00000
     79      -6.2117      2.00000
     80      -6.1379      2.00000
     81      -5.9823      2.00000
     82      -5.8478      2.00000
     83      -5.8416      2.00000
     84      -5.7261      2.00000
     85      -5.6899      2.00000
     86      -5.6141      2.00000
     87      -5.5810      2.00000
     88      -5.5553      2.00000
     89      -5.5071      2.00000
     90      -5.4904      2.00000
     91      -5.4279      2.00000
     92      -5.4170      2.00000
     93      -5.1940      2.00000
     94      -5.1608      2.00000
     95      -5.1481      2.00000
     96      -5.0740      2.00000
     97      -4.8644      2.00000
     98      -4.8102      2.00000
     99      -4.7852      2.00000
    100      -4.6894      2.00000
    101      -4.6785      2.00000
    102      -4.6264      2.00000
    103      -4.6229      2.00000
    104      -4.5676      2.00000
    105      -4.5643      2.00000
    106      -4.5108      2.00000
    107      -4.4942      2.00000
    108      -4.4368      2.00000
    109      -4.2501      2.00000
    110      -4.2280      2.00000
    111      -4.1592      2.00000
    112      -4.1435      2.00000
    113      -4.1030      2.00000
    114      -4.0441      2.00000
    115      -4.0232      2.00000
    116      -3.9780      2.00000
    117      -3.6300      2.00000
    118      -3.2884      2.00000
    119      -3.2715      2.00000
    120      -3.1066      2.00000
    121      -2.6452      2.00000
    122      -2.6425      2.00000
    123      -2.5926      2.00000
    124      -2.5388      2.00000
    125      -2.4780      2.00000
    126      -2.4321      2.00000
    127      -2.3988      2.00000
    128      -2.3949      2.00000
    129      -2.3094      2.00000
    130      -2.2700      2.00000
    131      -2.2414      2.00000
    132      -2.2003      2.00000
    133      -2.1936      2.00000
    134      -2.1637      2.00000
    135      -2.1446      2.00000
    136      -2.1187      2.00000
    137      -2.0771      2.00000
    138      -2.0143      2.00000
    139      -1.9763      2.00000
    140      -1.8596      2.00000
    141      -1.8551      2.00000
    142      -1.7276      2.00000
    143      -1.6668      2.00000
    144      -1.6589      2.00000
    145      -1.3647      2.00000
    146      -1.2948      2.00000
    147      -1.2857      2.00000
    148      -1.2708      2.00000
    149      -1.1896      2.00000
    150      -1.1798      2.00000
    151      -1.0914      2.00000
    152      -1.0402      2.00001
    153      -0.9923      2.00010
    154      -0.9046      2.00720
    155      -0.8499      2.03897
    156      -0.8206      2.06456
    157       3.5997      0.00000
    158       3.6725      0.00000
    159       3.7444      0.00000
    160       3.8113      0.00000
    161       3.8480      0.00000
    162       3.8700      0.00000
    163       3.9476      0.00000
    164       3.9834      0.00000
    165       4.0915      0.00000
    166       4.1529      0.00000
    167       4.2195      0.00000
    168       4.3333      0.00000
    169       4.8238      0.00000
    170       5.2873      0.00000
    171       5.2958      0.00000
    172       5.6503      0.00000
    173       6.0314      0.00000
    174       6.0926      0.00000
    175       6.2631      0.00000
    176       6.3025      0.00000
    177       6.5857      0.00000
    178       6.6047      0.00000
    179       6.7463      0.00000
    180       6.8538      0.00000
    181       6.9325      0.00000
    182       7.0512      0.00000
    183       7.1400      0.00000
    184       7.2959      0.00000
    185       7.4434      0.00000
    186       7.5840      0.00000
    187       7.6258      0.00000
    188       7.8733      0.00000
    189       7.9659      0.00000
    190       7.9958      0.00000
    191       8.1637      0.00000
    192       8.1987      0.00000
    193       8.3440      0.00000
    194       8.4221      0.00000
    195       8.4655      0.00000
    196       8.5281      0.00000
    197       8.6291      0.00000
    198       8.7023      0.00000
    199       8.7909      0.00000
    200       8.9028      0.00000
    201       9.0022      0.00000
    202       9.1241      0.00000
    203       9.1620      0.00000
    204       9.2231      0.00000
    205       9.2473      0.00000
    206       9.2985      0.00000
    207       9.3240      0.00000
    208       9.5390      0.00000
    209       9.6539      0.00000
    210       9.7192      0.00000
    211       9.9651      0.00000
    212      10.0215      0.00000
    213      10.0674      0.00000
    214      10.0995      0.00000
    215      10.1435      0.00000
    216      10.1598      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0365      2.00000
      2     -22.0086      2.00000
      3     -21.9314      2.00000
      4     -21.9250      2.00000
      5     -21.9000      2.00000
      6     -21.8924      2.00000
      7     -21.8297      2.00000
      8     -21.8238      2.00000
      9     -21.8067      2.00000
     10     -21.7988      2.00000
     11     -21.7885      2.00000
     12     -21.7739      2.00000
     13     -20.0366      2.00000
     14     -20.0327      2.00000
     15     -20.0320      2.00000
     16     -20.0316      2.00000
     17     -19.8094      2.00000
     18     -19.7733      2.00000
     19     -19.6533      2.00000
     20     -19.6418      2.00000
     21     -19.6341      2.00000
     22     -19.6289      2.00000
     23     -19.5346      2.00000
     24     -19.5305      2.00000
     25     -19.4984      2.00000
     26     -19.4779      2.00000
     27     -19.4726      2.00000
     28     -19.4707      2.00000
     29     -14.4672      2.00000
     30     -14.4665      2.00000
     31     -14.4632      2.00000
     32     -14.4627      2.00000
     33      -9.8481      2.00000
     34      -9.7967      2.00000
     35      -9.7749      2.00000
     36      -9.7106      2.00000
     37      -9.6741      2.00000
     38      -9.6384      2.00000
     39      -9.5737      2.00000
     40      -9.5275      2.00000
     41      -9.4226      2.00000
     42      -9.2929      2.00000
     43      -9.2445      2.00000
     44      -9.2044      2.00000
     45      -8.7073      2.00000
     46      -8.6966      2.00000
     47      -8.5783      2.00000
     48      -8.5749      2.00000
     49      -8.4439      2.00000
     50      -8.4284      2.00000
     51      -8.2640      2.00000
     52      -8.2580      2.00000
     53      -8.2121      2.00000
     54      -8.1837      2.00000
     55      -8.0544      2.00000
     56      -7.9379      2.00000
     57      -7.5532      2.00000
     58      -7.5172      2.00000
     59      -7.4884      2.00000
     60      -7.4616      2.00000
     61      -7.4232      2.00000
     62      -7.3789      2.00000
     63      -7.3582      2.00000
     64      -7.3425      2.00000
     65      -7.1017      2.00000
     66      -7.0994      2.00000
     67      -7.0725      2.00000
     68      -7.0373      2.00000
     69      -6.7312      2.00000
     70      -6.6746      2.00000
     71      -6.6687      2.00000
     72      -6.6221      2.00000
     73      -6.5940      2.00000
     74      -6.5830      2.00000
     75      -6.4894      2.00000
     76      -6.4865      2.00000
     77      -6.3047      2.00000
     78      -6.2995      2.00000
     79      -6.2238      2.00000
     80      -6.2179      2.00000
     81      -6.0014      2.00000
     82      -5.9202      2.00000
     83      -5.7776      2.00000
     84      -5.7508      2.00000
     85      -5.6532      2.00000
     86      -5.5897      2.00000
     87      -5.5784      2.00000
     88      -5.5445      2.00000
     89      -5.5091      2.00000
     90      -5.4605      2.00000
     91      -5.4110      2.00000
     92      -5.3726      2.00000
     93      -5.2124      2.00000
     94      -5.1963      2.00000
     95      -5.0991      2.00000
     96      -5.0967      2.00000
     97      -4.8518      2.00000
     98      -4.8296      2.00000
     99      -4.7707      2.00000
    100      -4.7223      2.00000
    101      -4.6754      2.00000
    102      -4.6622      2.00000
    103      -4.6126      2.00000
    104      -4.5599      2.00000
    105      -4.5473      2.00000
    106      -4.5115      2.00000
    107      -4.4847      2.00000
    108      -4.4482      2.00000
    109      -4.2609      2.00000
    110      -4.2401      2.00000
    111      -4.2064      2.00000
    112      -4.2013      2.00000
    113      -4.1599      2.00000
    114      -4.0601      2.00000
    115      -4.0580      2.00000
    116      -4.0015      2.00000
    117      -3.4907      2.00000
    118      -3.2114      2.00000
    119      -3.0638      2.00000
    120      -2.9921      2.00000
    121      -2.6177      2.00000
    122      -2.6114      2.00000
    123      -2.5423      2.00000
    124      -2.5338      2.00000
    125      -2.4469      2.00000
    126      -2.4230      2.00000
    127      -2.4095      2.00000
    128      -2.3032      2.00000
    129      -2.3009      2.00000
    130      -2.2632      2.00000
    131      -2.2496      2.00000
    132      -2.1941      2.00000
    133      -2.1853      2.00000
    134      -2.1637      2.00000
    135      -2.1177      2.00000
    136      -2.1053      2.00000
    137      -2.0183      2.00000
    138      -2.0164      2.00000
    139      -1.9460      2.00000
    140      -1.9213      2.00000
    141      -1.8365      2.00000
    142      -1.8179      2.00000
    143      -1.7749      2.00000
    144      -1.7230      2.00000
    145      -1.4771      2.00000
    146      -1.4477      2.00000
    147      -1.2750      2.00000
    148      -1.2664      2.00000
    149      -1.1785      2.00000
    150      -1.1450      2.00000
    151      -1.0654      2.00000
    152      -1.0283      2.00001
    153      -1.0072      2.00004
    154      -0.8847      2.01466
    155      -0.8625      2.02852
    156      -0.8223      2.06329
    157       3.5430      0.00000
    158       3.5695      0.00000
    159       3.7206      0.00000
    160       3.7607      0.00000
    161       3.8015      0.00000
    162       3.8595      0.00000
    163       3.9196      0.00000
    164       3.9581      0.00000
    165       4.1965      0.00000
    166       4.2051      0.00000
    167       4.2886      0.00000
    168       4.3668      0.00000
    169       4.9112      0.00000
    170       5.3503      0.00000
    171       5.5834      0.00000
    172       5.7694      0.00000
    173       6.0295      0.00000
    174       6.1452      0.00000
    175       6.1578      0.00000
    176       6.3178      0.00000
    177       6.3358      0.00000
    178       6.4110      0.00000
    179       6.5734      0.00000
    180       6.7103      0.00000
    181       6.9493      0.00000
    182       6.9752      0.00000
    183       7.1236      0.00000
    184       7.1962      0.00000
    185       7.6629      0.00000
    186       7.6810      0.00000
    187       7.8128      0.00000
    188       7.9213      0.00000
    189       7.9338      0.00000
    190       8.0563      0.00000
    191       8.0916      0.00000
    192       8.1274      0.00000
    193       8.2228      0.00000
    194       8.2392      0.00000
    195       8.3944      0.00000
    196       8.5065      0.00000
    197       8.5416      0.00000
    198       8.6681      0.00000
    199       8.8130      0.00000
    200       8.8996      0.00000
    201       8.9012      0.00000
    202       9.0842      0.00000
    203       9.1815      0.00000
    204       9.2049      0.00000
    205       9.2545      0.00000
    206       9.4723      0.00000
    207       9.5551      0.00000
    208       9.6826      0.00000
    209       9.7511      0.00000
    210       9.8045      0.00000
    211       9.8847      0.00000
    212       9.9222      0.00000
    213       9.9906      0.00000
    214      10.0897      0.00000
    215      10.1247      0.00000
    216      10.2167      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0143      2.00000
      2     -21.9917      2.00000
      3     -21.9624      2.00000
      4     -21.9486      2.00000
      5     -21.8776      2.00000
      6     -21.8738      2.00000
      7     -21.8425      2.00000
      8     -21.8355      2.00000
      9     -21.8121      2.00000
     10     -21.8012      2.00000
     11     -21.7848      2.00000
     12     -21.7759      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0315      2.00000
     17     -19.7739      2.00000
     18     -19.7460      2.00000
     19     -19.6948      2.00000
     20     -19.6777      2.00000
     21     -19.6016      2.00000
     22     -19.5972      2.00000
     23     -19.5475      2.00000
     24     -19.5448      2.00000
     25     -19.5062      2.00000
     26     -19.5004      2.00000
     27     -19.4688      2.00000
     28     -19.4631      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8395      2.00000
     34      -9.8060      2.00000
     35      -9.7564      2.00000
     36      -9.7206      2.00000
     37      -9.6382      2.00000
     38      -9.6267      2.00000
     39      -9.5850      2.00000
     40      -9.5603      2.00000
     41      -9.3851      2.00000
     42      -9.2985      2.00000
     43      -9.2665      2.00000
     44      -9.2209      2.00000
     45      -8.7185      2.00000
     46      -8.7055      2.00000
     47      -8.5850      2.00000
     48      -8.5758      2.00000
     49      -8.4107      2.00000
     50      -8.3593      2.00000
     51      -8.3018      2.00000
     52      -8.2768      2.00000
     53      -8.2112      2.00000
     54      -8.1344      2.00000
     55      -8.1141      2.00000
     56      -7.9864      2.00000
     57      -7.5383      2.00000
     58      -7.5197      2.00000
     59      -7.4922      2.00000
     60      -7.4692      2.00000
     61      -7.3984      2.00000
     62      -7.3749      2.00000
     63      -7.3631      2.00000
     64      -7.3444      2.00000
     65      -7.0978      2.00000
     66      -7.0905      2.00000
     67      -7.0755      2.00000
     68      -7.0473      2.00000
     69      -6.7511      2.00000
     70      -6.6889      2.00000
     71      -6.6752      2.00000
     72      -6.6443      2.00000
     73      -6.5735      2.00000
     74      -6.5542      2.00000
     75      -6.4760      2.00000
     76      -6.4294      2.00000
     77      -6.3216      2.00000
     78      -6.3087      2.00000
     79      -6.2448      2.00000
     80      -6.2011      2.00000
     81      -5.9878      2.00000
     82      -5.9262      2.00000
     83      -5.8098      2.00000
     84      -5.7780      2.00000
     85      -5.6404      2.00000
     86      -5.6083      2.00000
     87      -5.5707      2.00000
     88      -5.5357      2.00000
     89      -5.5032      2.00000
     90      -5.4845      2.00000
     91      -5.4164      2.00000
     92      -5.3653      2.00000
     93      -5.2227      2.00000
     94      -5.1637      2.00000
     95      -5.1185      2.00000
     96      -5.1046      2.00000
     97      -4.8877      2.00000
     98      -4.8295      2.00000
     99      -4.7750      2.00000
    100      -4.7382      2.00000
    101      -4.6957      2.00000
    102      -4.6688      2.00000
    103      -4.6251      2.00000
    104      -4.6121      2.00000
    105      -4.5825      2.00000
    106      -4.5128      2.00000
    107      -4.4624      2.00000
    108      -4.4256      2.00000
    109      -4.2649      2.00000
    110      -4.2472      2.00000
    111      -4.2404      2.00000
    112      -4.2157      2.00000
    113      -4.1155      2.00000
    114      -4.0404      2.00000
    115      -4.0106      2.00000
    116      -3.8812      2.00000
    117      -3.3341      2.00000
    118      -3.1303      2.00000
    119      -2.9371      2.00000
    120      -2.8820      2.00000
    121      -2.8033      2.00000
    122      -2.7627      2.00000
    123      -2.6211      2.00000
    124      -2.5349      2.00000
    125      -2.4786      2.00000
    126      -2.4234      2.00000
    127      -2.3647      2.00000
    128      -2.3338      2.00000
    129      -2.2968      2.00000
    130      -2.2735      2.00000
    131      -2.2431      2.00000
    132      -2.2122      2.00000
    133      -2.1743      2.00000
    134      -2.1127      2.00000
    135      -2.0781      2.00000
    136      -2.0486      2.00000
    137      -2.0124      2.00000
    138      -1.9917      2.00000
    139      -1.9619      2.00000
    140      -1.9269      2.00000
    141      -1.8619      2.00000
    142      -1.8014      2.00000
    143      -1.7549      2.00000
    144      -1.7411      2.00000
    145      -1.4837      2.00000
    146      -1.4488      2.00000
    147      -1.3488      2.00000
    148      -1.2874      2.00000
    149      -1.2334      2.00000
    150      -1.1689      2.00000
    151      -1.1348      2.00000
    152      -1.1049      2.00000
    153      -0.9551      2.00078
    154      -0.8917      2.01154
    155      -0.8302      2.05686
    156      -0.7730      2.02624
    157       3.5925      0.00000
    158       3.6369      0.00000
    159       3.7011      0.00000
    160       3.7608      0.00000
    161       3.8231      0.00000
    162       3.8719      0.00000
    163       3.9047      0.00000
    164       3.9468      0.00000
    165       4.1292      0.00000
    166       4.2135      0.00000
    167       4.2626      0.00000
    168       4.3300      0.00000
    169       5.0683      0.00000
    170       5.4364      0.00000
    171       5.5036      0.00000
    172       5.7123      0.00000
    173       5.8485      0.00000
    174       5.9911      0.00000
    175       6.0475      0.00000
    176       6.1670      0.00000
    177       6.3452      0.00000
    178       6.3971      0.00000
    179       6.4620      0.00000
    180       6.6038      0.00000
    181       7.0573      0.00000
    182       7.1061      0.00000
    183       7.2682      0.00000
    184       7.3403      0.00000
    185       7.6650      0.00000
    186       7.7635      0.00000
    187       7.8529      0.00000
    188       7.9517      0.00000
    189       8.0363      0.00000
    190       8.0693      0.00000
    191       8.1410      0.00000
    192       8.2219      0.00000
    193       8.3419      0.00000
    194       8.3695      0.00000
    195       8.4291      0.00000
    196       8.4790      0.00000
    197       8.6133      0.00000
    198       8.6648      0.00000
    199       8.8281      0.00000
    200       8.9437      0.00000
    201       9.0522      0.00000
    202       9.1149      0.00000
    203       9.1677      0.00000
    204       9.2749      0.00000
    205       9.3046      0.00000
    206       9.4128      0.00000
    207       9.5099      0.00000
    208       9.5725      0.00000
    209       9.6619      0.00000
    210       9.7482      0.00000
    211       9.8149      0.00000
    212       9.8994      0.00000
    213       9.9861      0.00000
    214      10.0344      0.00000
    215      10.1086      0.00000
    216      10.1513      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0412      2.00000
      2     -22.0021      2.00000
      3     -21.9801      2.00000
      4     -21.9565      2.00000
      5     -21.8552      2.00000
      6     -21.8526      2.00000
      7     -21.8347      2.00000
      8     -21.8294      2.00000
      9     -21.8070      2.00000
     10     -21.7993      2.00000
     11     -21.7814      2.00000
     12     -21.7715      2.00000
     13     -20.0388      2.00000
     14     -20.0342      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8003      2.00000
     18     -19.7559      2.00000
     19     -19.7088      2.00000
     20     -19.6844      2.00000
     21     -19.5765      2.00000
     22     -19.5595      2.00000
     23     -19.5487      2.00000
     24     -19.5415      2.00000
     25     -19.5152      2.00000
     26     -19.4882      2.00000
     27     -19.4732      2.00000
     28     -19.4714      2.00000
     29     -14.4674      2.00000
     30     -14.4662      2.00000
     31     -14.4636      2.00000
     32     -14.4625      2.00000
     33      -9.9229      2.00000
     34      -9.8936      2.00000
     35      -9.8405      2.00000
     36      -9.8115      2.00000
     37      -9.7194      2.00000
     38      -9.6575      2.00000
     39      -9.6439      2.00000
     40      -9.6189      2.00000
     41      -9.2400      2.00000
     42      -9.1815      2.00000
     43      -9.0573      2.00000
     44      -9.0255      2.00000
     45      -8.6121      2.00000
     46      -8.6030      2.00000
     47      -8.5885      2.00000
     48      -8.5782      2.00000
     49      -8.4775      2.00000
     50      -8.4155      2.00000
     51      -8.2995      2.00000
     52      -8.2588      2.00000
     53      -8.2436      2.00000
     54      -8.1912      2.00000
     55      -8.1109      2.00000
     56      -7.9638      2.00000
     57      -7.5917      2.00000
     58      -7.5274      2.00000
     59      -7.4517      2.00000
     60      -7.4185      2.00000
     61      -7.4175      2.00000
     62      -7.3911      2.00000
     63      -7.3866      2.00000
     64      -7.3546      2.00000
     65      -7.1425      2.00000
     66      -7.1298      2.00000
     67      -7.0798      2.00000
     68      -7.0568      2.00000
     69      -6.7834      2.00000
     70      -6.7292      2.00000
     71      -6.6832      2.00000
     72      -6.6340      2.00000
     73      -6.5884      2.00000
     74      -6.5630      2.00000
     75      -6.4223      2.00000
     76      -6.3949      2.00000
     77      -6.3055      2.00000
     78      -6.2467      2.00000
     79      -6.2118      2.00000
     80      -6.1378      2.00000
     81      -5.9820      2.00000
     82      -5.8479      2.00000
     83      -5.8420      2.00000
     84      -5.7257      2.00000
     85      -5.6893      2.00000
     86      -5.6151      2.00000
     87      -5.5816      2.00000
     88      -5.5548      2.00000
     89      -5.5070      2.00000
     90      -5.4901      2.00000
     91      -5.4282      2.00000
     92      -5.4166      2.00000
     93      -5.1947      2.00000
     94      -5.1604      2.00000
     95      -5.1475      2.00000
     96      -5.0745      2.00000
     97      -4.8642      2.00000
     98      -4.8106      2.00000
     99      -4.7849      2.00000
    100      -4.6897      2.00000
    101      -4.6783      2.00000
    102      -4.6259      2.00000
    103      -4.6234      2.00000
    104      -4.5677      2.00000
    105      -4.5643      2.00000
    106      -4.5107      2.00000
    107      -4.4943      2.00000
    108      -4.4368      2.00000
    109      -4.2499      2.00000
    110      -4.2281      2.00000
    111      -4.1596      2.00000
    112      -4.1430      2.00000
    113      -4.1029      2.00000
    114      -4.0442      2.00000
    115      -4.0231      2.00000
    116      -3.9780      2.00000
    117      -3.6305      2.00000
    118      -3.2877      2.00000
    119      -3.2712      2.00000
    120      -3.1074      2.00000
    121      -2.6458      2.00000
    122      -2.6419      2.00000
    123      -2.5918      2.00000
    124      -2.5406      2.00000
    125      -2.4766      2.00000
    126      -2.4311      2.00000
    127      -2.3992      2.00000
    128      -2.3961      2.00000
    129      -2.3093      2.00000
    130      -2.2699      2.00000
    131      -2.2410      2.00000
    132      -2.2007      2.00000
    133      -2.1938      2.00000
    134      -2.1630      2.00000
    135      -2.1449      2.00000
    136      -2.1194      2.00000
    137      -2.0774      2.00000
    138      -2.0130      2.00000
    139      -1.9755      2.00000
    140      -1.8602      2.00000
    141      -1.8561      2.00000
    142      -1.7265      2.00000
    143      -1.6663      2.00000
    144      -1.6601      2.00000
    145      -1.3649      2.00000
    146      -1.2943      2.00000
    147      -1.2853      2.00000
    148      -1.2716      2.00000
    149      -1.1877      2.00000
    150      -1.1809      2.00000
    151      -1.0927      2.00000
    152      -1.0395      2.00001
    153      -0.9922      2.00010
    154      -0.9048      2.00716
    155      -0.8497      2.03911
    156      -0.8206      2.06453
    157       3.5999      0.00000
    158       3.6724      0.00000
    159       3.7432      0.00000
    160       3.8139      0.00000
    161       3.8463      0.00000
    162       3.8703      0.00000
    163       3.9479      0.00000
    164       3.9831      0.00000
    165       4.0916      0.00000
    166       4.1527      0.00000
    167       4.2194      0.00000
    168       4.3333      0.00000
    169       4.8238      0.00000
    170       5.2869      0.00000
    171       5.2959      0.00000
    172       5.6506      0.00000
    173       6.0309      0.00000
    174       6.0930      0.00000
    175       6.2633      0.00000
    176       6.3024      0.00000
    177       6.5867      0.00000
    178       6.6039      0.00000
    179       6.7461      0.00000
    180       6.8544      0.00000
    181       6.9326      0.00000
    182       7.0512      0.00000
    183       7.1389      0.00000
    184       7.2958      0.00000
    185       7.4430      0.00000
    186       7.5845      0.00000
    187       7.6267      0.00000
    188       7.8733      0.00000
    189       7.9653      0.00000
    190       7.9959      0.00000
    191       8.1631      0.00000
    192       8.1983      0.00000
    193       8.3450      0.00000
    194       8.4223      0.00000
    195       8.4655      0.00000
    196       8.5286      0.00000
    197       8.6282      0.00000
    198       8.7007      0.00000
    199       8.7915      0.00000
    200       8.9030      0.00000
    201       9.0019      0.00000
    202       9.1255      0.00000
    203       9.1623      0.00000
    204       9.2243      0.00000
    205       9.2482      0.00000
    206       9.2978      0.00000
    207       9.3251      0.00000
    208       9.5377      0.00000
    209       9.6527      0.00000
    210       9.7183      0.00000
    211       9.9642      0.00000
    212      10.0221      0.00000
    213      10.0678      0.00000
    214      10.0998      0.00000
    215      10.1433      0.00000
    216      10.1597      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0152      2.00000
      2     -21.9902      2.00000
      3     -21.9640      2.00000
      4     -21.9470      2.00000
      5     -21.8779      2.00000
      6     -21.8753      2.00000
      7     -21.8414      2.00000
      8     -21.8350      2.00000
      9     -21.8123      2.00000
     10     -21.8011      2.00000
     11     -21.7854      2.00000
     12     -21.7754      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0316      2.00000
     17     -19.7755      2.00000
     18     -19.7437      2.00000
     19     -19.6974      2.00000
     20     -19.6739      2.00000
     21     -19.6025      2.00000
     22     -19.6002      2.00000
     23     -19.5464      2.00000
     24     -19.5439      2.00000
     25     -19.5055      2.00000
     26     -19.5008      2.00000
     27     -19.4682      2.00000
     28     -19.4640      2.00000
     29     -14.4661      2.00000
     30     -14.4653      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8386      2.00000
     34      -9.8072      2.00000
     35      -9.7561      2.00000
     36      -9.7203      2.00000
     37      -9.6390      2.00000
     38      -9.6266      2.00000
     39      -9.5855      2.00000
     40      -9.5596      2.00000
     41      -9.3848      2.00000
     42      -9.2986      2.00000
     43      -9.2664      2.00000
     44      -9.2213      2.00000
     45      -8.7171      2.00000
     46      -8.7069      2.00000
     47      -8.5841      2.00000
     48      -8.5770      2.00000
     49      -8.4106      2.00000
     50      -8.3582      2.00000
     51      -8.3023      2.00000
     52      -8.2760      2.00000
     53      -8.2115      2.00000
     54      -8.1341      2.00000
     55      -8.1140      2.00000
     56      -7.9872      2.00000
     57      -7.5381      2.00000
     58      -7.5187      2.00000
     59      -7.4931      2.00000
     60      -7.4696      2.00000
     61      -7.3983      2.00000
     62      -7.3755      2.00000
     63      -7.3626      2.00000
     64      -7.3447      2.00000
     65      -7.0977      2.00000
     66      -7.0905      2.00000
     67      -7.0758      2.00000
     68      -7.0472      2.00000
     69      -6.7523      2.00000
     70      -6.6879      2.00000
     71      -6.6764      2.00000
     72      -6.6438      2.00000
     73      -6.5727      2.00000
     74      -6.5544      2.00000
     75      -6.4751      2.00000
     76      -6.4292      2.00000
     77      -6.3217      2.00000
     78      -6.3094      2.00000
     79      -6.2440      2.00000
     80      -6.2015      2.00000
     81      -5.9883      2.00000
     82      -5.9260      2.00000
     83      -5.8107      2.00000
     84      -5.7777      2.00000
     85      -5.6396      2.00000
     86      -5.6078      2.00000
     87      -5.5714      2.00000
     88      -5.5376      2.00000
     89      -5.5016      2.00000
     90      -5.4843      2.00000
     91      -5.4162      2.00000
     92      -5.3652      2.00000
     93      -5.2235      2.00000
     94      -5.1640      2.00000
     95      -5.1185      2.00000
     96      -5.1040      2.00000
     97      -4.8873      2.00000
     98      -4.8305      2.00000
     99      -4.7754      2.00000
    100      -4.7365      2.00000
    101      -4.6964      2.00000
    102      -4.6692      2.00000
    103      -4.6235      2.00000
    104      -4.6126      2.00000
    105      -4.5828      2.00000
    106      -4.5133      2.00000
    107      -4.4620      2.00000
    108      -4.4252      2.00000
    109      -4.2652      2.00000
    110      -4.2479      2.00000
    111      -4.2402      2.00000
    112      -4.2166      2.00000
    113      -4.1137      2.00000
    114      -4.0403      2.00000
    115      -4.0110      2.00000
    116      -3.8813      2.00000
    117      -3.3346      2.00000
    118      -3.1295      2.00000
    119      -2.9348      2.00000
    120      -2.8811      2.00000
    121      -2.8040      2.00000
    122      -2.7632      2.00000
    123      -2.6226      2.00000
    124      -2.5368      2.00000
    125      -2.4779      2.00000
    126      -2.4226      2.00000
    127      -2.3659      2.00000
    128      -2.3328      2.00000
    129      -2.2982      2.00000
    130      -2.2736      2.00000
    131      -2.2438      2.00000
    132      -2.2124      2.00000
    133      -2.1730      2.00000
    134      -2.1138      2.00000
    135      -2.0782      2.00000
    136      -2.0492      2.00000
    137      -2.0131      2.00000
    138      -1.9911      2.00000
    139      -1.9613      2.00000
    140      -1.9286      2.00000
    141      -1.8612      2.00000
    142      -1.8010      2.00000
    143      -1.7554      2.00000
    144      -1.7387      2.00000
    145      -1.4829      2.00000
    146      -1.4485      2.00000
    147      -1.3477      2.00000
    148      -1.2882      2.00000
    149      -1.2333      2.00000
    150      -1.1688      2.00000
    151      -1.1348      2.00000
    152      -1.1057      2.00000
    153      -0.9557      2.00075
    154      -0.8906      2.01200
    155      -0.8296      2.05746
    156      -0.7745      2.03104
    157       3.5919      0.00000
    158       3.6388      0.00000
    159       3.6985      0.00000
    160       3.7611      0.00000
    161       3.8249      0.00000
    162       3.8738      0.00000
    163       3.9012      0.00000
    164       3.9472      0.00000
    165       4.1301      0.00000
    166       4.2148      0.00000
    167       4.2601      0.00000
    168       4.3309      0.00000
    169       5.0687      0.00000
    170       5.4356      0.00000
    171       5.5040      0.00000
    172       5.7120      0.00000
    173       5.8473      0.00000
    174       5.9930      0.00000
    175       6.0465      0.00000
    176       6.1668      0.00000
    177       6.3458      0.00000
    178       6.3971      0.00000
    179       6.4621      0.00000
    180       6.6041      0.00000
    181       7.0564      0.00000
    182       7.1057      0.00000
    183       7.2696      0.00000
    184       7.3402      0.00000
    185       7.6658      0.00000
    186       7.7633      0.00000
    187       7.8532      0.00000
    188       7.9516      0.00000
    189       8.0373      0.00000
    190       8.0694      0.00000
    191       8.1407      0.00000
    192       8.2206      0.00000
    193       8.3415      0.00000
    194       8.3697      0.00000
    195       8.4289      0.00000
    196       8.4787      0.00000
    197       8.6131      0.00000
    198       8.6651      0.00000
    199       8.8273      0.00000
    200       8.9436      0.00000
    201       9.0510      0.00000
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    204       9.2753      0.00000
    205       9.3042      0.00000
    206       9.4133      0.00000
    207       9.5105      0.00000
    208       9.5729      0.00000
    209       9.6615      0.00000
    210       9.7464      0.00000
    211       9.8147      0.00000
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    213       9.9854      0.00000
    214      10.0340      0.00000
    215      10.1092      0.00000
    216      10.1522      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0366      2.00000
      2     -22.0084      2.00000
      3     -21.9314      2.00000
      4     -21.9250      2.00000
      5     -21.9000      2.00000
      6     -21.8926      2.00000
      7     -21.8293      2.00000
      8     -21.8237      2.00000
      9     -21.8069      2.00000
     10     -21.7989      2.00000
     11     -21.7887      2.00000
     12     -21.7737      2.00000
     13     -20.0365      2.00000
     14     -20.0329      2.00000
     15     -20.0319      2.00000
     16     -20.0315      2.00000
     17     -19.8096      2.00000
     18     -19.7730      2.00000
     19     -19.6533      2.00000
     20     -19.6422      2.00000
     21     -19.6349      2.00000
     22     -19.6277      2.00000
     23     -19.5350      2.00000
     24     -19.5302      2.00000
     25     -19.4986      2.00000
     26     -19.4777      2.00000
     27     -19.4726      2.00000
     28     -19.4707      2.00000
     29     -14.4672      2.00000
     30     -14.4665      2.00000
     31     -14.4632      2.00000
     32     -14.4627      2.00000
     33      -9.8465      2.00000
     34      -9.7989      2.00000
     35      -9.7771      2.00000
     36      -9.7066      2.00000
     37      -9.6744      2.00000
     38      -9.6381      2.00000
     39      -9.5752      2.00000
     40      -9.5270      2.00000
     41      -9.4227      2.00000
     42      -9.2931      2.00000
     43      -9.2448      2.00000
     44      -9.2039      2.00000
     45      -8.7069      2.00000
     46      -8.6967      2.00000
     47      -8.5787      2.00000
     48      -8.5750      2.00000
     49      -8.4448      2.00000
     50      -8.4274      2.00000
     51      -8.2641      2.00000
     52      -8.2577      2.00000
     53      -8.2116      2.00000
     54      -8.1845      2.00000
     55      -8.0538      2.00000
     56      -7.9384      2.00000
     57      -7.5531      2.00000
     58      -7.5172      2.00000
     59      -7.4883      2.00000
     60      -7.4620      2.00000
     61      -7.4221      2.00000
     62      -7.3795      2.00000
     63      -7.3590      2.00000
     64      -7.3418      2.00000
     65      -7.1018      2.00000
     66      -7.0996      2.00000
     67      -7.0728      2.00000
     68      -7.0370      2.00000
     69      -6.7311      2.00000
     70      -6.6742      2.00000
     71      -6.6698      2.00000
     72      -6.6217      2.00000
     73      -6.5938      2.00000
     74      -6.5827      2.00000
     75      -6.4894      2.00000
     76      -6.4869      2.00000
     77      -6.3050      2.00000
     78      -6.2997      2.00000
     79      -6.2233      2.00000
     80      -6.2178      2.00000
     81      -6.0015      2.00000
     82      -5.9198      2.00000
     83      -5.7778      2.00000
     84      -5.7509      2.00000
     85      -5.6521      2.00000
     86      -5.5922      2.00000
     87      -5.5761      2.00000
     88      -5.5447      2.00000
     89      -5.5105      2.00000
     90      -5.4597      2.00000
     91      -5.4112      2.00000
     92      -5.3728      2.00000
     93      -5.2121      2.00000
     94      -5.1960      2.00000
     95      -5.0992      2.00000
     96      -5.0969      2.00000
     97      -4.8507      2.00000
     98      -4.8307      2.00000
     99      -4.7702      2.00000
    100      -4.7232      2.00000
    101      -4.6755      2.00000
    102      -4.6625      2.00000
    103      -4.6109      2.00000
    104      -4.5611      2.00000
    105      -4.5470      2.00000
    106      -4.5116      2.00000
    107      -4.4840      2.00000
    108      -4.4483      2.00000
    109      -4.2617      2.00000
    110      -4.2399      2.00000
    111      -4.2058      2.00000
    112      -4.2020      2.00000
    113      -4.1589      2.00000
    114      -4.0602      2.00000
    115      -4.0578      2.00000
    116      -4.0021      2.00000
    117      -3.4902      2.00000
    118      -3.2127      2.00000
    119      -3.0637      2.00000
    120      -2.9910      2.00000
    121      -2.6180      2.00000
    122      -2.6128      2.00000
    123      -2.5423      2.00000
    124      -2.5323      2.00000
    125      -2.4470      2.00000
    126      -2.4226      2.00000
    127      -2.4094      2.00000
    128      -2.3026      2.00000
    129      -2.3010      2.00000
    130      -2.2644      2.00000
    131      -2.2501      2.00000
    132      -2.1943      2.00000
    133      -2.1832      2.00000
    134      -2.1653      2.00000
    135      -2.1175      2.00000
    136      -2.1052      2.00000
    137      -2.0171      2.00000
    138      -2.0163      2.00000
    139      -1.9476      2.00000
    140      -1.9218      2.00000
    141      -1.8354      2.00000
    142      -1.8173      2.00000
    143      -1.7752      2.00000
    144      -1.7233      2.00000
    145      -1.4769      2.00000
    146      -1.4484      2.00000
    147      -1.2746      2.00000
    148      -1.2668      2.00000
    149      -1.1778      2.00000
    150      -1.1454      2.00000
    151      -1.0651      2.00000
    152      -1.0285      2.00001
    153      -1.0069      2.00004
    154      -0.8846      2.01471
    155      -0.8631      2.02801
    156      -0.8221      2.06350
    157       3.5435      0.00000
    158       3.5690      0.00000
    159       3.7211      0.00000
    160       3.7599      0.00000
    161       3.8006      0.00000
    162       3.8600      0.00000
    163       3.9221      0.00000
    164       3.9565      0.00000
    165       4.1944      0.00000
    166       4.2064      0.00000
    167       4.2892      0.00000
    168       4.3668      0.00000
    169       4.9109      0.00000
    170       5.3507      0.00000
    171       5.5836      0.00000
    172       5.7687      0.00000
    173       6.0298      0.00000
    174       6.1447      0.00000
    175       6.1585      0.00000
    176       6.3171      0.00000
    177       6.3377      0.00000
    178       6.4097      0.00000
    179       6.5733      0.00000
    180       6.7105      0.00000
    181       6.9490      0.00000
    182       6.9757      0.00000
    183       7.1239      0.00000
    184       7.1951      0.00000
    185       7.6625      0.00000
    186       7.6818      0.00000
    187       7.8116      0.00000
    188       7.9217      0.00000
    189       7.9336      0.00000
    190       8.0565      0.00000
    191       8.0917      0.00000
    192       8.1276      0.00000
    193       8.2228      0.00000
    194       8.2400      0.00000
    195       8.3946      0.00000
    196       8.5065      0.00000
    197       8.5417      0.00000
    198       8.6683      0.00000
    199       8.8123      0.00000
    200       8.8997      0.00000
    201       8.9014      0.00000
    202       9.0837      0.00000
    203       9.1812      0.00000
    204       9.2055      0.00000
    205       9.2543      0.00000
    206       9.4715      0.00000
    207       9.5540      0.00000
    208       9.6839      0.00000
    209       9.7510      0.00000
    210       9.8052      0.00000
    211       9.8846      0.00000
    212       9.9226      0.00000
    213       9.9897      0.00000
    214      10.0904      0.00000
    215      10.1246      0.00000
    216      10.2163      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0153      2.00000
      2     -21.9899      2.00000
      3     -21.9640      2.00000
      4     -21.9472      2.00000
      5     -21.8773      2.00000
      6     -21.8759      2.00000
      7     -21.8420      2.00000
      8     -21.8343      2.00000
      9     -21.8124      2.00000
     10     -21.8012      2.00000
     11     -21.7855      2.00000
     12     -21.7754      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0315      2.00000
     17     -19.7757      2.00000
     18     -19.7434      2.00000
     19     -19.6977      2.00000
     20     -19.6738      2.00000
     21     -19.6023      2.00000
     22     -19.6002      2.00000
     23     -19.5470      2.00000
     24     -19.5434      2.00000
     25     -19.5056      2.00000
     26     -19.5007      2.00000
     27     -19.4682      2.00000
     28     -19.4640      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8363      2.00000
     34      -9.8093      2.00000
     35      -9.7609      2.00000
     36      -9.7151      2.00000
     37      -9.6387      2.00000
     38      -9.6267      2.00000
     39      -9.5865      2.00000
     40      -9.5591      2.00000
     41      -9.3849      2.00000
     42      -9.2995      2.00000
     43      -9.2664      2.00000
     44      -9.2205      2.00000
     45      -8.7169      2.00000
     46      -8.7068      2.00000
     47      -8.5842      2.00000
     48      -8.5772      2.00000
     49      -8.4101      2.00000
     50      -8.3594      2.00000
     51      -8.3018      2.00000
     52      -8.2767      2.00000
     53      -8.2098      2.00000
     54      -8.1356      2.00000
     55      -8.1131      2.00000
     56      -7.9875      2.00000
     57      -7.5382      2.00000
     58      -7.5189      2.00000
     59      -7.4928      2.00000
     60      -7.4697      2.00000
     61      -7.3983      2.00000
     62      -7.3753      2.00000
     63      -7.3631      2.00000
     64      -7.3439      2.00000
     65      -7.0978      2.00000
     66      -7.0907      2.00000
     67      -7.0760      2.00000
     68      -7.0470      2.00000
     69      -6.7519      2.00000
     70      -6.6877      2.00000
     71      -6.6769      2.00000
     72      -6.6437      2.00000
     73      -6.5736      2.00000
     74      -6.5537      2.00000
     75      -6.4764      2.00000
     76      -6.4280      2.00000
     77      -6.3224      2.00000
     78      -6.3087      2.00000
     79      -6.2442      2.00000
     80      -6.2014      2.00000
     81      -5.9883      2.00000
     82      -5.9256      2.00000
     83      -5.8106      2.00000
     84      -5.7778      2.00000
     85      -5.6405      2.00000
     86      -5.6048      2.00000
     87      -5.5732      2.00000
     88      -5.5393      2.00000
     89      -5.5013      2.00000
     90      -5.4831      2.00000
     91      -5.4167      2.00000
     92      -5.3651      2.00000
     93      -5.2237      2.00000
     94      -5.1641      2.00000
     95      -5.1187      2.00000
     96      -5.1037      2.00000
     97      -4.8873      2.00000
     98      -4.8287      2.00000
     99      -4.7775      2.00000
    100      -4.7371      2.00000
    101      -4.6960      2.00000
    102      -4.6687      2.00000
    103      -4.6236      2.00000
    104      -4.6120      2.00000
    105      -4.5830      2.00000
    106      -4.5132      2.00000
    107      -4.4618      2.00000
    108      -4.4252      2.00000
    109      -4.2659      2.00000
    110      -4.2483      2.00000
    111      -4.2400      2.00000
    112      -4.2161      2.00000
    113      -4.1134      2.00000
    114      -4.0406      2.00000
    115      -4.0108      2.00000
    116      -3.8814      2.00000
    117      -3.3340      2.00000
    118      -3.1314      2.00000
    119      -2.9346      2.00000
    120      -2.8803      2.00000
    121      -2.8042      2.00000
    122      -2.7631      2.00000
    123      -2.6219      2.00000
    124      -2.5361      2.00000
    125      -2.4780      2.00000
    126      -2.4225      2.00000
    127      -2.3652      2.00000
    128      -2.3362      2.00000
    129      -2.2982      2.00000
    130      -2.2723      2.00000
    131      -2.2436      2.00000
    132      -2.2118      2.00000
    133      -2.1750      2.00000
    134      -2.1129      2.00000
    135      -2.0777      2.00000
    136      -2.0491      2.00000
    137      -2.0135      2.00000
    138      -1.9902      2.00000
    139      -1.9613      2.00000
    140      -1.9309      2.00000
    141      -1.8608      2.00000
    142      -1.7996      2.00000
    143      -1.7555      2.00000
    144      -1.7384      2.00000
    145      -1.4826      2.00000
    146      -1.4490      2.00000
    147      -1.3475      2.00000
    148      -1.2891      2.00000
    149      -1.2330      2.00000
    150      -1.1697      2.00000
    151      -1.1332      2.00000
    152      -1.1055      2.00000
    153      -0.9565      2.00072
    154      -0.8914      2.01166
    155      -0.8286      2.05829
    156      -0.7745      2.03099
    157       3.5921      0.00000
    158       3.6381      0.00000
    159       3.6995      0.00000
    160       3.7610      0.00000
    161       3.8230      0.00000
    162       3.8727      0.00000
    163       3.9047      0.00000
    164       3.9468      0.00000
    165       4.1284      0.00000
    166       4.2145      0.00000
    167       4.2617      0.00000
    168       4.3304      0.00000
    169       5.0685      0.00000
    170       5.4356      0.00000
    171       5.5048      0.00000
    172       5.7120      0.00000
    173       5.8470      0.00000
    174       5.9914      0.00000
    175       6.0469      0.00000
    176       6.1676      0.00000
    177       6.3461      0.00000
    178       6.3982      0.00000
    179       6.4610      0.00000
    180       6.6043      0.00000
    181       7.0561      0.00000
    182       7.1072      0.00000
    183       7.2674      0.00000
    184       7.3405      0.00000
    185       7.6645      0.00000
    186       7.7639      0.00000
    187       7.8541      0.00000
    188       7.9516      0.00000
    189       8.0375      0.00000
    190       8.0695      0.00000
    191       8.1407      0.00000
    192       8.2214      0.00000
    193       8.3411      0.00000
    194       8.3684      0.00000
    195       8.4285      0.00000
    196       8.4799      0.00000
    197       8.6134      0.00000
    198       8.6657      0.00000
    199       8.8268      0.00000
    200       8.9436      0.00000
    201       9.0514      0.00000
    202       9.1148      0.00000
    203       9.1687      0.00000
    204       9.2754      0.00000
    205       9.3036      0.00000
    206       9.4120      0.00000
    207       9.5122      0.00000
    208       9.5717      0.00000
    209       9.6626      0.00000
    210       9.7461      0.00000
    211       9.8147      0.00000
    212       9.9000      0.00000
    213       9.9869      0.00000
    214      10.0336      0.00000
    215      10.1100      0.00000
    216      10.1503      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0144      2.00000
      2     -21.9916      2.00000
      3     -21.9621      2.00000
      4     -21.9490      2.00000
      5     -21.8769      2.00000
      6     -21.8746      2.00000
      7     -21.8425      2.00000
      8     -21.8353      2.00000
      9     -21.8121      2.00000
     10     -21.8012      2.00000
     11     -21.7849      2.00000
     12     -21.7758      2.00000
     13     -20.0352      2.00000
     14     -20.0333      2.00000
     15     -20.0322      2.00000
     16     -20.0314      2.00000
     17     -19.7741      2.00000
     18     -19.7458      2.00000
     19     -19.6944      2.00000
     20     -19.6781      2.00000
     21     -19.6015      2.00000
     22     -19.5973      2.00000
     23     -19.5475      2.00000
     24     -19.5447      2.00000
     25     -19.5063      2.00000
     26     -19.5003      2.00000
     27     -19.4688      2.00000
     28     -19.4631      2.00000
     29     -14.4661      2.00000
     30     -14.4653      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8366      2.00000
     34      -9.8099      2.00000
     35      -9.7591      2.00000
     36      -9.7164      2.00000
     37      -9.6379      2.00000
     38      -9.6262      2.00000
     39      -9.5864      2.00000
     40      -9.5599      2.00000
     41      -9.3856      2.00000
     42      -9.2986      2.00000
     43      -9.2669      2.00000
     44      -9.2202      2.00000
     45      -8.7180      2.00000
     46      -8.7055      2.00000
     47      -8.5855      2.00000
     48      -8.5758      2.00000
     49      -8.4117      2.00000
     50      -8.3583      2.00000
     51      -8.3018      2.00000
     52      -8.2767      2.00000
     53      -8.2108      2.00000
     54      -8.1365      2.00000
     55      -8.1124      2.00000
     56      -7.9866      2.00000
     57      -7.5385      2.00000
     58      -7.5194      2.00000
     59      -7.4919      2.00000
     60      -7.4696      2.00000
     61      -7.3979      2.00000
     62      -7.3758      2.00000
     63      -7.3624      2.00000
     64      -7.3446      2.00000
     65      -7.0976      2.00000
     66      -7.0908      2.00000
     67      -7.0761      2.00000
     68      -7.0469      2.00000
     69      -6.7507      2.00000
     70      -6.6881      2.00000
     71      -6.6766      2.00000
     72      -6.6432      2.00000
     73      -6.5745      2.00000
     74      -6.5543      2.00000
     75      -6.4761      2.00000
     76      -6.4300      2.00000
     77      -6.3222      2.00000
     78      -6.3076      2.00000
     79      -6.2449      2.00000
     80      -6.2006      2.00000
     81      -5.9874      2.00000
     82      -5.9265      2.00000
     83      -5.8100      2.00000
     84      -5.7780      2.00000
     85      -5.6397      2.00000
     86      -5.6074      2.00000
     87      -5.5726      2.00000
     88      -5.5369      2.00000
     89      -5.5019      2.00000
     90      -5.4843      2.00000
     91      -5.4166      2.00000
     92      -5.3650      2.00000
     93      -5.2236      2.00000
     94      -5.1632      2.00000
     95      -5.1182      2.00000
     96      -5.1048      2.00000
     97      -4.8879      2.00000
     98      -4.8289      2.00000
     99      -4.7756      2.00000
    100      -4.7392      2.00000
    101      -4.6956      2.00000
    102      -4.6679      2.00000
    103      -4.6249      2.00000
    104      -4.6110      2.00000
    105      -4.5834      2.00000
    106      -4.5127      2.00000
    107      -4.4622      2.00000
    108      -4.4255      2.00000
    109      -4.2659      2.00000
    110      -4.2474      2.00000
    111      -4.2399      2.00000
    112      -4.2156      2.00000
    113      -4.1150      2.00000
    114      -4.0401      2.00000
    115      -4.0106      2.00000
    116      -3.8819      2.00000
    117      -3.3341      2.00000
    118      -3.1306      2.00000
    119      -2.9368      2.00000
    120      -2.8822      2.00000
    121      -2.8036      2.00000
    122      -2.7620      2.00000
    123      -2.6216      2.00000
    124      -2.5340      2.00000
    125      -2.4784      2.00000
    126      -2.4236      2.00000
    127      -2.3659      2.00000
    128      -2.3330      2.00000
    129      -2.2972      2.00000
    130      -2.2732      2.00000
    131      -2.2426      2.00000
    132      -2.2123      2.00000
    133      -2.1746      2.00000
    134      -2.1130      2.00000
    135      -2.0785      2.00000
    136      -2.0471      2.00000
    137      -2.0137      2.00000
    138      -1.9911      2.00000
    139      -1.9605      2.00000
    140      -1.9288      2.00000
    141      -1.8614      2.00000
    142      -1.8028      2.00000
    143      -1.7555      2.00000
    144      -1.7395      2.00000
    145      -1.4843      2.00000
    146      -1.4480      2.00000
    147      -1.3495      2.00000
    148      -1.2871      2.00000
    149      -1.2342      2.00000
    150      -1.1687      2.00000
    151      -1.1339      2.00000
    152      -1.1047      2.00000
    153      -0.9555      2.00076
    154      -0.8918      2.01150
    155      -0.8300      2.05706
    156      -0.7731      2.02661
    157       3.5923      0.00000
    158       3.6380      0.00000
    159       3.6995      0.00000
    160       3.7598      0.00000
    161       3.8244      0.00000
    162       3.8755      0.00000
    163       3.9012      0.00000
    164       3.9472      0.00000
    165       4.1293      0.00000
    166       4.2136      0.00000
    167       4.2617      0.00000
    168       4.3306      0.00000
    169       5.0681      0.00000
    170       5.4359      0.00000
    171       5.5043      0.00000
    172       5.7127      0.00000
    173       5.8480      0.00000
    174       5.9904      0.00000
    175       6.0480      0.00000
    176       6.1670      0.00000
    177       6.3460      0.00000
    178       6.3977      0.00000
    179       6.4609      0.00000
    180       6.6046      0.00000
    181       7.0556      0.00000
    182       7.1066      0.00000
    183       7.2688      0.00000
    184       7.3395      0.00000
    185       7.6650      0.00000
    186       7.7637      0.00000
    187       7.8534      0.00000
    188       7.9511      0.00000
    189       8.0364      0.00000
    190       8.0692      0.00000
    191       8.1406      0.00000
    192       8.2220      0.00000
    193       8.3414      0.00000
    194       8.3697      0.00000
    195       8.4294      0.00000
    196       8.4798      0.00000
    197       8.6143      0.00000
    198       8.6651      0.00000
    199       8.8267      0.00000
    200       8.9427      0.00000
    201       9.0524      0.00000
    202       9.1146      0.00000
    203       9.1675      0.00000
    204       9.2765      0.00000
    205       9.3045      0.00000
    206       9.4132      0.00000
    207       9.5113      0.00000
    208       9.5712      0.00000
    209       9.6617      0.00000
    210       9.7463      0.00000
    211       9.8151      0.00000
    212       9.9004      0.00000
    213       9.9878      0.00000
    214      10.0329      0.00000
    215      10.1087      0.00000
    216      10.1503      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.512  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.466   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.562   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.565   0.000   5.137
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.552   0.000   5.122
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.132
 18        1.570   3.561   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.132
 21        1.570   3.562   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.706   0.000   2.579
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.630   0.045   0.000   0.675
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.663
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.945 131.260  39.663 249.868

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.53: real time    7.53
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.54871 -2965.95260 -3819.00021     0.91998     0.26601    -1.08630
  Hartree  3196.36881  3661.02249  3274.94357     0.07368    -0.07182    -0.08283
  E(xc)   -1437.39193 -1434.99394 -1436.86981     0.00118     0.00037    -0.00084
  Local   -3195.11849 -4499.43501 -3309.34292    -0.76210    -0.07338     0.88271
  n-local  -948.37527  -979.37633  -965.23457    -0.01812    -0.02172     0.02929
  augment   313.69203   319.29561   317.85715    -0.00811     0.00142     0.00591
  Kinetic  5261.09997  5254.30554  5293.24662    -0.12688    -0.01697     0.15010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.92015     0.05950     0.79356     0.07964     0.08392    -0.10196
  in kB       1.92926     0.12475     1.66385     0.16698     0.17596    -0.21379
  external pressure =        1.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.908E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.141E-02 0.211E-02 0.324E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.146E-02 -.142E-03 -.198E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.210E-02 -.430E-04 0.833E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.128E-02 -.781E-03 -.125E-02
   0.833E+02 -.986E+02 -.105E+03   -.123E+03 0.911E+02 0.117E+03   0.392E+02 0.747E+01 -.117E+02   0.119E-02 0.981E-03 0.417E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.158E-02 -.699E-03 -.798E-03
   0.834E+02 0.987E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.740E-03 0.130E-02 0.498E-03
   -.834E+02 -.987E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.146E-02 -.104E-02 -.485E-03
   -.766E+02 -.895E+02 0.126E+03   0.113E+03 0.776E+02 -.146E+03   -.367E+02 0.118E+02 0.196E+02   -.152E-02 0.935E-04 0.175E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.442E-04 0.699E-03 -.121E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.768E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.895E-03 -.109E-02 0.196E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.255E-03 0.678E-03 -.124E-02
   -.651E+02 -.746E+02 0.127E+03   0.486E+02 0.107E+03 -.146E+03   0.166E+02 -.325E+02 0.192E+02   0.640E-03 0.917E-03 0.266E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.133E-02 -.325E-03 -.161E-02
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.224E-02 -.393E-03 0.948E-03
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.177E-02 0.696E-03 -.115E-02
   -.820E+02 -.160E+03 -.488E+01   0.913E+02 0.183E+03 -.286E+02   -.932E+01 -.228E+02 0.335E+02   -.284E-03 0.659E-03 -.584E-03
   0.820E+02 0.160E+03 -.483E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.929E-03 0.645E-03 0.400E-03
   -.820E+02 0.160E+03 -.482E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.326E-03 -.876E-03 -.210E-03
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.120E-02 0.969E-04 -.774E-04
   0.995E+01 -.161E+03 0.413E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.339E+02   0.886E-04 0.337E-03 -.147E-02
   -.998E+01 0.161E+03 0.416E+01   0.198E+02 -.185E+03 0.297E+02   -.984E+01 0.245E+02 -.338E+02   0.597E-03 0.829E-03 0.125E-02
   0.995E+01 0.161E+03 0.414E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   -.435E-03 -.493E-03 -.138E-02
   -.998E+01 -.161E+03 0.412E+01   0.198E+02 0.185E+03 0.297E+02   -.984E+01 -.245E+02 -.339E+02   -.950E-03 -.159E-03 0.910E-03
   -.588E+02 0.812E+02 0.410E+02   0.632E+02 -.862E+02 -.450E+02   -.439E+01 0.494E+01 0.396E+01   0.142E-02 0.155E-02 0.351E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.109E-02 -.373E-03 -.516E-03
   -.587E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.137E-02 0.699E-03 0.530E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.115E-02 -.718E-03 -.648E-03
   0.453E+02 0.381E+02 -.911E+02   -.485E+02 -.412E+02 0.974E+02   0.308E+01 0.350E+01 -.640E+01   0.151E-02 -.354E-02 0.242E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.458E-03 -.738E-04 -.814E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.636E+01   -.189E-02 -.786E-03 0.957E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.111E-02 0.764E-03 -.677E-03
   -.271E+02 0.110E+03 -.469E+01   0.274E+02 -.118E+03 0.455E+01   -.289E+00 0.777E+01 0.150E+00   -.237E-04 0.603E-03 -.106E-02
   0.271E+02 -.110E+03 -.465E+01   -.273E+02 0.118E+03 0.450E+01   0.290E+00 -.776E+01 0.152E+00   0.429E-03 0.432E-03 0.967E-03
   -.271E+02 -.110E+03 -.466E+01   0.274E+02 0.118E+03 0.452E+01   -.290E+00 -.777E+01 0.151E+00   -.648E-04 -.291E-03 -.465E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.454E+01   0.289E+00 0.777E+01 0.150E+00   -.917E-03 -.164E-03 0.115E-03
   -.327E+02 0.361E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   0.297E-03 0.369E-03 0.120E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.188E-03 -.107E-03 -.249E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   -.395E-03 0.244E-03 0.229E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.200E-03 -.119E-03 -.184E-03
   0.202E+02 0.206E+02 -.460E+02   -.225E+02 -.231E+02 0.508E+02   0.225E+01 0.245E+01 -.472E+01   0.404E-03 -.488E-03 -.679E-04
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.318E-03 0.111E-03 -.114E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.462E-03 -.178E-03 0.168E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.340E-03 0.207E-03 -.103E-03
   -.709E+01 0.548E+02 -.746E+00   0.741E+01 -.605E+02 0.649E+00   -.312E+00 0.569E+01 0.944E-01   -.539E-05 0.162E-03 -.191E-03
   0.709E+01 -.548E+02 -.733E+00   -.740E+01 0.604E+02 0.632E+00   0.312E+00 -.569E+01 0.956E-01   0.111E-03 0.451E-04 0.338E-03
   -.709E+01 -.548E+02 -.741E+00   0.741E+01 0.604E+02 0.643E+00   -.312E+00 -.569E+01 0.946E-01   -.364E-04 -.312E-04 -.827E-04
   0.709E+01 0.548E+02 -.746E+00   -.740E+01 -.604E+02 0.648E+00   0.312E+00 0.569E+01 0.944E-01   -.276E-03 -.121E-03 0.874E-04
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.200E-03 -.113E-03 -.160E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.221E-03 0.325E-03 0.538E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.337E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.101E-03 -.359E-03 -.943E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.337E+02 -.260E+02   0.510E+00 -.593E+01 0.257E+01   0.308E-03 0.352E-03 0.396E-04
   0.361E+01 0.244E+02 0.305E+02   -.288E+01 -.290E+02 -.352E+02   -.728E+00 0.464E+01 0.479E+01   0.835E-04 0.275E-03 -.439E-05
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.204E-03 -.713E-04 0.528E-04
   0.361E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.149E-06 -.542E-04 0.747E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.352E+02   0.728E+00 0.464E+01 0.479E+01   0.308E-03 -.212E-03 0.458E-04
   -.389E+02 0.802E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.237E-03 0.116E-03 -.209E-03
   0.389E+02 -.800E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.383E-03 0.839E-04 0.235E-03
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.211E-03 -.100E-03 -.193E-03
   0.389E+02 0.803E+00 -.191E+02   -.436E+02 -.180E+01 0.237E+02   0.472E+01 0.994E+00 -.457E+01   0.447E-03 -.133E-03 0.150E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.250E-03 -.747E-04 -.232E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.259E-03 0.413E-03 0.196E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.255E-03 -.249E-03 -.275E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.800E-04 0.110E-03 0.940E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.196E-03 0.132E-03 -.230E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.214E-03 -.183E-03 0.314E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.192E-03 -.266E-04 -.232E-03
   -.157E+02 0.323E+02 -.306E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.289E-04 -.360E-03 0.216E-03
   -.511E+02 0.354E+00 0.463E+02   0.560E+02 0.104E+00 -.493E+02   -.495E+01 -.464E+00 0.294E+01   0.400E-03 0.382E-03 -.616E-03
   0.511E+02 -.343E+00 0.464E+02   -.561E+02 -.119E+00 -.493E+02   0.495E+01 0.467E+00 0.294E+01   -.854E-03 0.536E-03 0.726E-03
   -.511E+02 -.349E+00 0.464E+02   0.560E+02 -.109E+00 -.493E+02   -.495E+01 0.463E+00 0.294E+01   -.658E-04 -.858E-03 -.454E-03
   0.511E+02 0.348E+00 0.463E+02   -.561E+02 0.111E+00 -.492E+02   0.496E+01 -.463E+00 0.292E+01   0.176E-02 -.110E-03 0.720E-03
   0.140E+03 0.201E+02 0.403E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.111E-02 0.269E-03 -.102E-02
   -.140E+03 -.201E+02 0.407E+01   0.168E+03 0.251E+02 -.197E+02   -.275E+02 -.497E+01 0.156E+02   0.953E-03 0.389E-03 0.937E-03
   0.140E+03 -.201E+02 0.407E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.122E-02 -.750E-03 -.595E-03
   -.140E+03 0.201E+02 0.399E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.496E+01 0.156E+02   0.162E-03 -.358E-03 0.964E-03
   -.312E+02 0.570E+01 -.115E+01   0.306E+02 -.590E+01 0.104E+01   0.615E+00 0.185E+00 0.109E+00   0.135E-02 -.566E-03 0.196E-02
   0.310E+02 -.554E+01 -.110E+01   -.303E+02 0.569E+01 0.985E+00   -.641E+00 -.145E+00 0.115E+00   0.128E-02 0.422E-03 -.192E-02
   -.312E+02 -.555E+01 -.112E+01   0.306E+02 0.567E+01 0.957E+00   0.570E+00 -.117E+00 0.146E+00   0.221E-02 -.295E-02 0.239E-02
   0.310E+02 0.555E+01 -.111E+01   -.304E+02 -.569E+01 0.993E+00   -.643E+00 0.144E+00 0.113E+00   -.236E-02 -.713E-03 -.307E-02
 -----------------------------------------------------------------------------------------------
   0.680E+00 -.890E-01 -.868E+02   -.160E-12 -.210E-12 0.964E-13   -.681E+00 0.910E-01 0.866E+02   0.404E-03 -.224E-02 -.331E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.006175      0.006920      0.002953
      5.85174      4.41008      7.77832         0.007792     -0.001154      0.003243
      7.23227      0.58482      2.05292        -0.009487      0.000234      0.002764
      1.49040      7.06570      7.77832         0.008733     -0.000003      0.001735
      1.17849      1.78907      2.03720         0.000305      0.011689      0.003854
      7.54419      5.86146      7.76259         0.001354     -0.006685      0.002722
      5.53982      2.03619      2.03720        -0.003116     -0.005779      0.003272
      3.18285      5.61433      7.76259         0.002921      0.005605      0.001875
      3.88750      5.58035      0.47905         0.075200     -0.087291     -0.024469
      4.83517      2.07017      6.20445         0.000814     -0.000833     -0.001184
      8.24884      5.89543      0.47905        -0.007893     -0.004897      0.000669
      0.47384      1.75509      6.20445         0.002110      0.001530     -0.001694
      2.19921      7.04183      0.44383         0.100550     -0.223089      0.101752
      6.52346      0.60869      6.16923        -0.003469      0.000533     -0.000859
      6.56055      4.43396      0.44383        -0.000877     -0.001832     -0.000924
      2.16213      3.21657      6.16923        -0.002580      0.000090     -0.001538
      4.95944      4.93485      3.06032         0.000589     -0.002652     -0.010166
      3.76324      2.71567      8.78572        -0.001343      0.006878     -0.004238
      0.59810      6.54093      3.06032         0.003007      0.002734     -0.003880
      8.12457      1.10959      8.78572        -0.002329     -0.003621     -0.007911
      4.40000      4.87738      5.22096         0.000742     -0.006704     -0.000688
      4.32268      2.77314     10.94636         0.000214      0.007646      0.003683
      0.03866      6.59841      5.22096        -0.000213      0.006446      0.003373
      8.68401      1.05212     10.94636        -0.002242     -0.005107     -0.001016
      2.37244      2.12406      1.73943         0.011412     -0.024002     -0.016489
      6.35023      5.52646      7.46483        -0.013505      0.016333     -0.013524
      6.73378      1.70120      1.73943         0.016366      0.015809     -0.014136
      1.98889      5.94933      7.46483        -0.015337     -0.014915     -0.013591
      2.81168      6.04081      0.95156        -0.160508      0.388862     -0.123857
      5.91099      1.60222      6.67695         0.005638      0.006981      0.012745
      7.17302      5.42748      0.95156        -0.000327      0.010489      0.012127
      1.54966      2.22304      6.67695         0.004722     -0.007710      0.012889
      4.70718      4.30298      4.13649        -0.001993      0.013324      0.009440
      4.01549      3.34754      9.86189         0.000206     -0.017005      0.003033
      0.34584      7.17281      4.13649        -0.000563     -0.015839      0.005209
      8.37683      0.47772      9.86189         0.001865      0.014856      0.008619
      2.98832      1.39735      1.17067        -0.002321     -0.000477      0.000832
      5.73435      6.25318      6.89606         0.000970     -0.002090      0.001053
      7.34966      2.42791      1.17067        -0.000915     -0.002377      0.001075
      1.37301      5.22261      6.89606         0.000968      0.002110      0.001042
      2.37727      5.57205      1.85315        -0.034012     -0.065464      0.056101
      6.34540      2.07847      7.57855        -0.000243     -0.001166     -0.000503
      6.73861      5.90374      1.85315         0.000336     -0.000929     -0.000162
      1.98406      1.74679      7.57855        -0.000346      0.001043     -0.000522
      4.76269      3.19589      4.11436        -0.000009      0.001069     -0.001266
      3.95998      4.45464      9.83976         0.000100     -0.001062     -0.002869
      0.40136      0.62937      4.11436        -0.000326     -0.000903     -0.001319
      8.32132      7.02115      9.83976         0.000427      0.001073     -0.001109
      0.71609      4.85159      3.46300        -0.001542      0.002842      0.001907
      8.00658      2.79893      9.18840         0.000831     -0.003148      0.001314
      5.07743      6.62420      3.46300        -0.000426     -0.001243      0.002060
      3.64524      1.02633      9.18840         0.001101      0.000950      0.001521
      0.74117      3.15247      3.13074        -0.002762      0.006733      0.007396
      7.98150      4.49805      8.85614         0.002795     -0.007217      0.007677
      5.10251      0.67279      3.13074        -0.003079     -0.007666      0.007785
      3.62016      6.97773      8.85614         0.003130      0.008362      0.007738
      1.38574      3.72703      4.60455        -0.002709      0.002516     -0.006610
      7.33694      3.92350     10.32994         0.003093     -0.002757     -0.007201
      5.74708      0.09823      4.60455        -0.002446     -0.002618     -0.006616
      2.97560      7.55229     10.32994        -0.002234     -0.000317      0.003081
      7.95018      4.68042      4.99747         0.003707     -0.003754     -0.001519
      0.77249      2.97011     10.72287        -0.003863      0.002996     -0.001705
      3.58884      6.79537      4.99747         0.003674      0.004102     -0.001272
      5.13383      0.85515     10.72287        -0.003660     -0.004460     -0.000916
      8.13240      3.03149      5.17369        -0.000487      0.006663     -0.003795
      0.59027      4.61903     10.89909         0.000488     -0.005485     -0.004056
      3.77106      0.79377      5.17369        -0.000645     -0.006701     -0.003724
      4.95161      6.85675     10.89909         0.002519      0.012822     -0.006747
      0.63090      3.88174      3.88237         0.009290     -0.005380     -0.001150
      8.09177      3.76879      9.60776        -0.008875      0.005580     -0.001179
      4.99224      7.59405      3.88237         0.008984      0.005048     -0.001893
      3.73043      0.05648      9.60776        -0.007744     -0.003862     -0.005538
      8.04581      3.79255      4.47702        -0.010806     -0.003973      0.003050
      0.67686      3.85797     10.20242         0.010386      0.003860      0.003873
      3.68447      0.03271      4.47702        -0.010492      0.003751      0.003699
      5.03820      7.61781     10.20242         0.009332     -0.007670      0.005196
      4.72373      3.82033      1.26521         0.009411     -0.012078      0.000817
      3.99894      3.83020      6.99060        -0.000810     -0.000693     -0.001486
      0.36239      0.00493      1.26521         0.017031     -0.006720     -0.008656
      8.36028      7.64559      6.99060        -0.000400      0.000849     -0.001196
 -----------------------------------------------------------------------------------
    total drift:                                0.000122     -0.000211     -0.157943


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62048286 eV

  energy  without entropy=     -482.63765078  energy(sigma->0) =     -482.62620550

 d Force = 0.1809629E-03[-0.583E-02, 0.619E-02]  d Energy = 0.1338591E-03 0.471E-04
 d Force = 0.6331001E+00[ 0.618E+00, 0.648E+00]  d Ewald  = 0.6329792E+00 0.121E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  29/ 66
  Displacement:        2/  2
  Total:              58/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.01
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   46.46: real time   46.56


----------------------------------------- Iteration   60(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.76: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.86: real time    4.87

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.7314516E-04  (-0.2340901E-01)
 number of electron     312.0020663 magnetization 
 augmentation part       51.5849687 magnetization 

 Broyden mixing:
  rms(total) = 0.11968E-01    rms(broyden)= 0.11942E-01
  rms(prec ) = 0.13372E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.84716039
  -Hartree energ DENC   =    -10132.04346448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32080807
  PAW double counting   =     28139.81452612   -28900.95602927
  entropy T*S    EENTRO =         0.01707514
  eigenvalues    EBANDS =     -2544.31536320
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62040953 eV

  energy without entropy =     -482.63748467  energy(sigma->0) =     -482.62610124


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   60(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.49: real time    5.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.58: real time    5.59

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.1443032E-03  (-0.2734070E-03)
 number of electron     312.0020663 magnetization 
 augmentation part       51.5848885 magnetization 

 Broyden mixing:
  rms(total) = 0.73953E-02    rms(broyden)= 0.73933E-02
  rms(prec ) = 0.81910E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7431
  1.7431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.84716039
  -Hartree energ DENC   =    -10132.02136845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31902036
  PAW double counting   =     28139.32884975   -28900.47192715
  entropy T*S    EENTRO =         0.01707291
  eigenvalues    EBANDS =     -2544.33423934
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62055384 eV

  energy without entropy =     -482.63762675  energy(sigma->0) =     -482.62624481


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   60(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.85: real time    5.85
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.92: real time    5.94

 eigenvalue-minimisations  :  4872
 total energy-change (2. order) : 0.3729665E-04  (-0.1381183E-04)
 number of electron     312.0020663 magnetization 
 augmentation part       51.5852420 magnetization 

 Broyden mixing:
  rms(total) = 0.24108E-02    rms(broyden)= 0.24097E-02
  rms(prec ) = 0.27820E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5681
  0.8654  2.2708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.84716039
  -Hartree energ DENC   =    -10131.99639799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31727402
  PAW double counting   =     28138.28947478   -28899.42735314
  entropy T*S    EENTRO =         0.01709361
  eigenvalues    EBANDS =     -2544.36264591
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62051654 eV

  energy without entropy =     -482.63761014  energy(sigma->0) =     -482.62621441


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   60(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.92: real time    5.93
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.00: real time    6.02

 eigenvalue-minimisations  :  4944
 total energy-change (2. order) : 0.2643809E-05  (-0.2861038E-05)
 number of electron     312.0020663 magnetization 
 augmentation part       51.5850549 magnetization 

 Broyden mixing:
  rms(total) = 0.86691E-03    rms(broyden)= 0.86664E-03
  rms(prec ) = 0.10481E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4704
  2.3118  0.9500  1.1494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.84716039
  -Hartree energ DENC   =    -10132.01301698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31809080
  PAW double counting   =     28137.85728353   -28898.99862709
  entropy T*S    EENTRO =         0.01708248
  eigenvalues    EBANDS =     -2544.34336471
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62051389 eV

  energy without entropy =     -482.63759637  energy(sigma->0) =     -482.62620805


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   60(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.98: real time    5.99
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.02: real time    6.03

 eigenvalue-minimisations  :  5088
 total energy-change (2. order) : 0.2222350E-06  (-0.9088982E-06)
 number of electron     312.0020663 magnetization 
 augmentation part       51.5850549 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.84716039
  -Hartree energ DENC   =    -10132.01726385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31837545
  PAW double counting   =     28137.70593623   -28898.84500939
  entropy T*S    EENTRO =         0.01707798
  eigenvalues    EBANDS =     -2544.34166818
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62051367 eV

  energy without entropy =     -482.63759166  energy(sigma->0) =     -482.62620633


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8720
   2-  1s   -505.8670
   3-  1s   -505.8710
   4-  1s   -505.8669
   5-  1s   -506.0281
   6-  1s   -506.0251
   7-  1s   -506.0287
   8-  1s   -506.0247
   9-  1s   -506.0353
  10-  1s   -506.0300
  11-  1s   -506.0317
  12-  1s   -506.0300
  13-  1s   -506.1496
  14-  1s   -506.1464
  15-  1s   -506.1473
  16-  1s   -506.1458
  17-  1s   -505.9750
  18-  1s   -505.9727
  19-  1s   -505.9758
  20-  1s   -505.9729
  21-  1s   -505.9168
  22-  1s   -505.9149
  23-  1s   -505.9174
  24-  1s   -505.9150
  25-  1s   -267.2588
  26-  1s   -267.2557
  27-  1s   -267.2583
  28-  1s   -267.2556
  29-  1s   -267.3838
  30-  1s   -267.3730
  31-  1s   -267.3740
  32-  1s   -267.3728
  33-  1s   -267.2756
  34-  1s   -267.2737
  35-  1s   -267.2767
  36-  1s   -267.2741
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3159
  70-  1s   -378.3136
  71-  1s   -378.3156
  72-  1s   -378.3127
  73-  1s   -376.6146
  74-  1s   -376.6134
  75-  1s   -376.6158
  76-  1s   -376.6129
  77-  1s  -9518.5439  2s  -1151.9881  2p   -997.6384  3s   -123.5718  3p    -77.7692
     
  78-  1s  -9518.5404  2s  -1151.9845  2p   -997.6348  3s   -123.5693  3p    -77.7667
     
  79-  1s  -9518.5430  2s  -1151.9871  2p   -997.6374  3s   -123.5711  3p    -77.7684
     
  80-  1s  -9518.5405  2s  -1151.9846  2p   -997.6348  3s   -123.5692  3p    -77.7666
     

 E-fermi :  -0.6807     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0653      2.00000
      2     -22.0199      2.00000
      3     -21.9397      2.00000
      4     -21.9267      2.00000
      5     -21.8667      2.00000
      6     -21.8636      2.00000
      7     -21.8346      2.00000
      8     -21.8227      2.00000
      9     -21.8085      2.00000
     10     -21.7895      2.00000
     11     -21.7831      2.00000
     12     -21.7670      2.00000
     13     -20.0416      2.00000
     14     -20.0341      2.00000
     15     -20.0325      2.00000
     16     -20.0300      2.00000
     17     -19.8406      2.00000
     18     -19.7875      2.00000
     19     -19.6554      2.00000
     20     -19.6391      2.00000
     21     -19.5945      2.00000
     22     -19.5778      2.00000
     23     -19.5554      2.00000
     24     -19.5422      2.00000
     25     -19.5182      2.00000
     26     -19.4682      2.00000
     27     -19.4664      2.00000
     28     -19.4637      2.00000
     29     -14.4700      2.00000
     30     -14.4676      2.00000
     31     -14.4624      2.00000
     32     -14.4601      2.00000
     33      -9.9409      2.00000
     34      -9.8890      2.00000
     35      -9.8671      2.00000
     36      -9.8077      2.00000
     37      -9.7417      2.00000
     38      -9.6717      2.00000
     39      -9.6021      2.00000
     40      -9.5931      2.00000
     41      -9.2729      2.00000
     42      -9.1526      2.00000
     43      -9.1295      2.00000
     44      -9.0420      2.00000
     45      -8.5991      2.00000
     46      -8.5964      2.00000
     47      -8.5919      2.00000
     48      -8.5711      2.00000
     49      -8.5234      2.00000
     50      -8.5201      2.00000
     51      -8.2628      2.00000
     52      -8.2467      2.00000
     53      -8.2332      2.00000
     54      -8.2250      2.00000
     55      -7.8146      2.00000
     56      -7.6448      2.00000
     57      -7.6264      2.00000
     58      -7.6077      2.00000
     59      -7.5378      2.00000
     60      -7.4426      2.00000
     61      -7.4291      2.00000
     62      -7.4192      2.00000
     63      -7.3518      2.00000
     64      -7.3354      2.00000
     65      -7.1524      2.00000
     66      -7.1360      2.00000
     67      -7.1290      2.00000
     68      -7.0477      2.00000
     69      -6.8036      2.00000
     70      -6.7679      2.00000
     71      -6.7372      2.00000
     72      -6.7276      2.00000
     73      -6.6502      2.00000
     74      -6.5495      2.00000
     75      -6.4858      2.00000
     76      -6.3974      2.00000
     77      -6.2655      2.00000
     78      -6.2056      2.00000
     79      -6.1089      2.00000
     80      -6.0815      2.00000
     81      -6.0514      2.00000
     82      -5.9057      2.00000
     83      -5.7562      2.00000
     84      -5.7145      2.00000
     85      -5.6791      2.00000
     86      -5.5960      2.00000
     87      -5.5726      2.00000
     88      -5.5500      2.00000
     89      -5.4930      2.00000
     90      -5.4466      2.00000
     91      -5.4164      2.00000
     92      -5.4017      2.00000
     93      -5.3010      2.00000
     94      -5.2332      2.00000
     95      -5.1425      2.00000
     96      -5.0650      2.00000
     97      -4.9857      2.00000
     98      -4.9584      2.00000
     99      -4.8237      2.00000
    100      -4.7687      2.00000
    101      -4.7538      2.00000
    102      -4.6324      2.00000
    103      -4.5843      2.00000
    104      -4.5680      2.00000
    105      -4.5172      2.00000
    106      -4.4809      2.00000
    107      -4.4378      2.00000
    108      -4.4179      2.00000
    109      -4.2598      2.00000
    110      -4.2421      2.00000
    111      -4.2029      2.00000
    112      -4.1345      2.00000
    113      -4.0985      2.00000
    114      -3.8953      2.00000
    115      -3.7729      2.00000
    116      -3.7670      2.00000
    117      -3.7462      2.00000
    118      -3.3488      2.00000
    119      -2.9825      2.00000
    120      -2.8442      2.00000
    121      -2.8110      2.00000
    122      -2.7204      2.00000
    123      -2.6722      2.00000
    124      -2.6626      2.00000
    125      -2.5885      2.00000
    126      -2.5053      2.00000
    127      -2.4746      2.00000
    128      -2.4416      2.00000
    129      -2.3607      2.00000
    130      -2.3125      2.00000
    131      -2.2907      2.00000
    132      -2.2890      2.00000
    133      -2.2023      2.00000
    134      -2.1676      2.00000
    135      -2.1061      2.00000
    136      -2.0873      2.00000
    137      -2.0769      2.00000
    138      -2.0563      2.00000
    139      -1.8699      2.00000
    140      -1.8647      2.00000
    141      -1.8280      2.00000
    142      -1.6572      2.00000
    143      -1.6430      2.00000
    144      -1.6304      2.00000
    145      -1.3532      2.00000
    146      -1.3083      2.00000
    147      -1.3057      2.00000
    148      -1.2425      2.00000
    149      -1.2412      2.00000
    150      -1.2145      2.00000
    151      -1.1642      2.00000
    152      -1.0578      2.00000
    153      -1.0277      2.00001
    154      -0.8147      2.06747
    155      -0.7444      1.87115
    156      -0.6947      1.23400
    157       3.5845      0.00000
    158       3.6274      0.00000
    159       3.6899      0.00000
    160       3.7599      0.00000
    161       3.7814      0.00000
    162       3.8875      0.00000
    163       4.0164      0.00000
    164       4.0678      0.00000
    165       4.1126      0.00000
    166       4.1255      0.00000
    167       4.2109      0.00000
    168       4.3911      0.00000
    169       4.6201      0.00000
    170       5.1045      0.00000
    171       5.7017      0.00000
    172       5.8621      0.00000
    173       6.0749      0.00000
    174       6.1399      0.00000
    175       6.3204      0.00000
    176       6.3988      0.00000
    177       6.5800      0.00000
    178       6.5976      0.00000
    179       6.7154      0.00000
    180       6.7670      0.00000
    181       6.8684      0.00000
    182       7.1128      0.00000
    183       7.1330      0.00000
    184       7.4114      0.00000
    185       7.4692      0.00000
    186       7.6094      0.00000
    187       7.7302      0.00000
    188       7.7448      0.00000
    189       7.8683      0.00000
    190       7.9216      0.00000
    191       8.0128      0.00000
    192       8.2320      0.00000
    193       8.2329      0.00000
    194       8.2654      0.00000
    195       8.3169      0.00000
    196       8.4383      0.00000
    197       8.5588      0.00000
    198       8.7080      0.00000
    199       8.7359      0.00000
    200       8.7651      0.00000
    201       8.9242      0.00000
    202       9.0869      0.00000
    203       9.2607      0.00000
    204       9.2762      0.00000
    205       9.2806      0.00000
    206       9.3792      0.00000
    207       9.4430      0.00000
    208       9.5958      0.00000
    209       9.7452      0.00000
    210       9.7481      0.00000
    211       9.7605      0.00000
    212       9.9044      0.00000
    213       9.9969      0.00000
    214      10.1729      0.00000
    215      10.1802      0.00000
    216      10.1921      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0392      2.00000
      2     -21.9999      2.00000
      3     -21.9771      2.00000
      4     -21.9505      2.00000
      5     -21.8535      2.00000
      6     -21.8520      2.00000
      7     -21.8342      2.00000
      8     -21.8273      2.00000
      9     -21.8069      2.00000
     10     -21.7993      2.00000
     11     -21.7813      2.00000
     12     -21.7714      2.00000
     13     -20.0390      2.00000
     14     -20.0344      2.00000
     15     -20.0331      2.00000
     16     -20.0310      2.00000
     17     -19.7987      2.00000
     18     -19.7534      2.00000
     19     -19.7068      2.00000
     20     -19.6787      2.00000
     21     -19.5745      2.00000
     22     -19.5590      2.00000
     23     -19.5463      2.00000
     24     -19.5404      2.00000
     25     -19.5151      2.00000
     26     -19.4880      2.00000
     27     -19.4728      2.00000
     28     -19.4715      2.00000
     29     -14.4681      2.00000
     30     -14.4656      2.00000
     31     -14.4642      2.00000
     32     -14.4618      2.00000
     33      -9.9254      2.00000
     34      -9.8949      2.00000
     35      -9.8431      2.00000
     36      -9.8122      2.00000
     37      -9.7204      2.00000
     38      -9.6582      2.00000
     39      -9.6445      2.00000
     40      -9.6210      2.00000
     41      -9.2414      2.00000
     42      -9.1829      2.00000
     43      -9.0575      2.00000
     44      -9.0270      2.00000
     45      -8.6122      2.00000
     46      -8.6028      2.00000
     47      -8.5884      2.00000
     48      -8.5784      2.00000
     49      -8.4764      2.00000
     50      -8.4165      2.00000
     51      -8.3005      2.00000
     52      -8.2586      2.00000
     53      -8.2447      2.00000
     54      -8.1916      2.00000
     55      -8.1106      2.00000
     56      -7.9643      2.00000
     57      -7.5911      2.00000
     58      -7.5269      2.00000
     59      -7.4509      2.00000
     60      -7.4186      2.00000
     61      -7.4179      2.00000
     62      -7.3910      2.00000
     63      -7.3860      2.00000
     64      -7.3539      2.00000
     65      -7.1429      2.00000
     66      -7.1290      2.00000
     67      -7.0794      2.00000
     68      -7.0573      2.00000
     69      -6.7823      2.00000
     70      -6.7292      2.00000
     71      -6.6813      2.00000
     72      -6.6340      2.00000
     73      -6.5866      2.00000
     74      -6.5624      2.00000
     75      -6.4220      2.00000
     76      -6.3941      2.00000
     77      -6.3057      2.00000
     78      -6.2457      2.00000
     79      -6.2114      2.00000
     80      -6.1372      2.00000
     81      -5.9809      2.00000
     82      -5.8467      2.00000
     83      -5.8395      2.00000
     84      -5.7244      2.00000
     85      -5.6892      2.00000
     86      -5.6133      2.00000
     87      -5.5797      2.00000
     88      -5.5534      2.00000
     89      -5.5063      2.00000
     90      -5.4898      2.00000
     91      -5.4274      2.00000
     92      -5.4166      2.00000
     93      -5.1933      2.00000
     94      -5.1610      2.00000
     95      -5.1479      2.00000
     96      -5.0736      2.00000
     97      -4.8649      2.00000
     98      -4.8094      2.00000
     99      -4.7849      2.00000
    100      -4.6890      2.00000
    101      -4.6782      2.00000
    102      -4.6254      2.00000
    103      -4.6229      2.00000
    104      -4.5676      2.00000
    105      -4.5640      2.00000
    106      -4.5100      2.00000
    107      -4.4938      2.00000
    108      -4.4365      2.00000
    109      -4.2501      2.00000
    110      -4.2276      2.00000
    111      -4.1585      2.00000
    112      -4.1428      2.00000
    113      -4.1028      2.00000
    114      -4.0447      2.00000
    115      -4.0229      2.00000
    116      -3.9775      2.00000
    117      -3.6300      2.00000
    118      -3.2878      2.00000
    119      -3.2708      2.00000
    120      -3.1070      2.00000
    121      -2.6444      2.00000
    122      -2.6430      2.00000
    123      -2.5918      2.00000
    124      -2.5391      2.00000
    125      -2.4779      2.00000
    126      -2.4329      2.00000
    127      -2.3981      2.00000
    128      -2.3933      2.00000
    129      -2.3092      2.00000
    130      -2.2706      2.00000
    131      -2.2415      2.00000
    132      -2.1996      2.00000
    133      -2.1936      2.00000
    134      -2.1635      2.00000
    135      -2.1448      2.00000
    136      -2.1180      2.00000
    137      -2.0772      2.00000
    138      -2.0142      2.00000
    139      -1.9768      2.00000
    140      -1.8602      2.00000
    141      -1.8546      2.00000
    142      -1.7285      2.00000
    143      -1.6654      2.00000
    144      -1.6595      2.00000
    145      -1.3658      2.00000
    146      -1.2939      2.00000
    147      -1.2858      2.00000
    148      -1.2703      2.00000
    149      -1.1885      2.00000
    150      -1.1797      2.00000
    151      -1.0920      2.00000
    152      -1.0397      2.00000
    153      -0.9925      2.00010
    154      -0.9037      2.00711
    155      -0.8494      2.03825
    156      -0.8200      2.06406
    157       3.5978      0.00000
    158       3.6708      0.00000
    159       3.7430      0.00000
    160       3.8084      0.00000
    161       3.8476      0.00000
    162       3.8691      0.00000
    163       3.9449      0.00000
    164       3.9814      0.00000
    165       4.0916      0.00000
    166       4.1524      0.00000
    167       4.2193      0.00000
    168       4.3332      0.00000
    169       4.8238      0.00000
    170       5.2871      0.00000
    171       5.2950      0.00000
    172       5.6495      0.00000
    173       6.0307      0.00000
    174       6.0928      0.00000
    175       6.2625      0.00000
    176       6.3028      0.00000
    177       6.5866      0.00000
    178       6.6047      0.00000
    179       6.7470      0.00000
    180       6.8544      0.00000
    181       6.9329      0.00000
    182       7.0531      0.00000
    183       7.1405      0.00000
    184       7.2966      0.00000
    185       7.4430      0.00000
    186       7.5851      0.00000
    187       7.6271      0.00000
    188       7.8732      0.00000
    189       7.9661      0.00000
    190       7.9951      0.00000
    191       8.1636      0.00000
    192       8.1975      0.00000
    193       8.3440      0.00000
    194       8.4222      0.00000
    195       8.4663      0.00000
    196       8.5291      0.00000
    197       8.6291      0.00000
    198       8.7020      0.00000
    199       8.7896      0.00000
    200       8.9030      0.00000
    201       9.0018      0.00000
    202       9.1243      0.00000
    203       9.1625      0.00000
    204       9.2241      0.00000
    205       9.2478      0.00000
    206       9.2974      0.00000
    207       9.3239      0.00000
    208       9.5394      0.00000
    209       9.6529      0.00000
    210       9.7184      0.00000
    211       9.9639      0.00000
    212      10.0211      0.00000
    213      10.0677      0.00000
    214      10.0996      0.00000
    215      10.1425      0.00000
    216      10.1598      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0343      2.00000
      2     -22.0049      2.00000
      3     -21.9308      2.00000
      4     -21.9166      2.00000
      5     -21.9001      2.00000
      6     -21.8900      2.00000
      7     -21.8291      2.00000
      8     -21.8234      2.00000
      9     -21.8066      2.00000
     10     -21.7989      2.00000
     11     -21.7884      2.00000
     12     -21.7735      2.00000
     13     -20.0368      2.00000
     14     -20.0331      2.00000
     15     -20.0323      2.00000
     16     -20.0304      2.00000
     17     -19.8076      2.00000
     18     -19.7693      2.00000
     19     -19.6530      2.00000
     20     -19.6415      2.00000
     21     -19.6333      2.00000
     22     -19.6195      2.00000
     23     -19.5336      2.00000
     24     -19.5302      2.00000
     25     -19.4981      2.00000
     26     -19.4781      2.00000
     27     -19.4724      2.00000
     28     -19.4704      2.00000
     29     -14.4679      2.00000
     30     -14.4657      2.00000
     31     -14.4640      2.00000
     32     -14.4617      2.00000
     33      -9.8520      2.00000
     34      -9.7987      2.00000
     35      -9.7757      2.00000
     36      -9.7146      2.00000
     37      -9.6744      2.00000
     38      -9.6383      2.00000
     39      -9.5739      2.00000
     40      -9.5288      2.00000
     41      -9.4241      2.00000
     42      -9.2935      2.00000
     43      -9.2449      2.00000
     44      -9.2048      2.00000
     45      -8.7072      2.00000
     46      -8.6967      2.00000
     47      -8.5784      2.00000
     48      -8.5751      2.00000
     49      -8.4440      2.00000
     50      -8.4273      2.00000
     51      -8.2653      2.00000
     52      -8.2582      2.00000
     53      -8.2124      2.00000
     54      -8.1853      2.00000
     55      -8.0545      2.00000
     56      -7.9379      2.00000
     57      -7.5527      2.00000
     58      -7.5172      2.00000
     59      -7.4883      2.00000
     60      -7.4614      2.00000
     61      -7.4230      2.00000
     62      -7.3789      2.00000
     63      -7.3579      2.00000
     64      -7.3420      2.00000
     65      -7.1019      2.00000
     66      -7.0992      2.00000
     67      -7.0723      2.00000
     68      -7.0371      2.00000
     69      -6.7308      2.00000
     70      -6.6741      2.00000
     71      -6.6665      2.00000
     72      -6.6215      2.00000
     73      -6.5916      2.00000
     74      -6.5816      2.00000
     75      -6.4887      2.00000
     76      -6.4865      2.00000
     77      -6.3048      2.00000
     78      -6.2987      2.00000
     79      -6.2232      2.00000
     80      -6.2177      2.00000
     81      -6.0004      2.00000
     82      -5.9179      2.00000
     83      -5.7771      2.00000
     84      -5.7497      2.00000
     85      -5.6530      2.00000
     86      -5.5884      2.00000
     87      -5.5774      2.00000
     88      -5.5432      2.00000
     89      -5.5071      2.00000
     90      -5.4602      2.00000
     91      -5.4109      2.00000
     92      -5.3726      2.00000
     93      -5.2116      2.00000
     94      -5.1964      2.00000
     95      -5.0990      2.00000
     96      -5.0960      2.00000
     97      -4.8508      2.00000
     98      -4.8295      2.00000
     99      -4.7700      2.00000
    100      -4.7225      2.00000
    101      -4.6749      2.00000
    102      -4.6620      2.00000
    103      -4.6112      2.00000
    104      -4.5604      2.00000
    105      -4.5468      2.00000
    106      -4.5110      2.00000
    107      -4.4840      2.00000
    108      -4.4480      2.00000
    109      -4.2608      2.00000
    110      -4.2398      2.00000
    111      -4.2053      2.00000
    112      -4.2018      2.00000
    113      -4.1591      2.00000
    114      -4.0605      2.00000
    115      -4.0572      2.00000
    116      -4.0015      2.00000
    117      -3.4901      2.00000
    118      -3.2120      2.00000
    119      -3.0641      2.00000
    120      -2.9916      2.00000
    121      -2.6175      2.00000
    122      -2.6110      2.00000
    123      -2.5433      2.00000
    124      -2.5335      2.00000
    125      -2.4459      2.00000
    126      -2.4224      2.00000
    127      -2.4095      2.00000
    128      -2.3029      2.00000
    129      -2.2995      2.00000
    130      -2.2633      2.00000
    131      -2.2494      2.00000
    132      -2.1939      2.00000
    133      -2.1848      2.00000
    134      -2.1638      2.00000
    135      -2.1176      2.00000
    136      -2.1055      2.00000
    137      -2.0176      2.00000
    138      -2.0164      2.00000
    139      -1.9462      2.00000
    140      -1.9214      2.00000
    141      -1.8390      2.00000
    142      -1.8181      2.00000
    143      -1.7741      2.00000
    144      -1.7229      2.00000
    145      -1.4764      2.00000
    146      -1.4473      2.00000
    147      -1.2755      2.00000
    148      -1.2669      2.00000
    149      -1.1781      2.00000
    150      -1.1450      2.00000
    151      -1.0651      2.00000
    152      -1.0286      2.00001
    153      -1.0063      2.00004
    154      -0.8843      2.01423
    155      -0.8620      2.02787
    156      -0.8210      2.06338
    157       3.5396      0.00000
    158       3.5685      0.00000
    159       3.7171      0.00000
    160       3.7601      0.00000
    161       3.8013      0.00000
    162       3.8572      0.00000
    163       3.9181      0.00000
    164       3.9579      0.00000
    165       4.1952      0.00000
    166       4.2039      0.00000
    167       4.2887      0.00000
    168       4.3665      0.00000
    169       4.9111      0.00000
    170       5.3500      0.00000
    171       5.5844      0.00000
    172       5.7677      0.00000
    173       6.0292      0.00000
    174       6.1457      0.00000
    175       6.1580      0.00000
    176       6.3185      0.00000
    177       6.3366      0.00000
    178       6.4105      0.00000
    179       6.5731      0.00000
    180       6.7103      0.00000
    181       6.9486      0.00000
    182       6.9776      0.00000
    183       7.1231      0.00000
    184       7.1974      0.00000
    185       7.6631      0.00000
    186       7.6815      0.00000
    187       7.8129      0.00000
    188       7.9218      0.00000
    189       7.9338      0.00000
    190       8.0573      0.00000
    191       8.0927      0.00000
    192       8.1280      0.00000
    193       8.2230      0.00000
    194       8.2398      0.00000
    195       8.3938      0.00000
    196       8.5068      0.00000
    197       8.5429      0.00000
    198       8.6667      0.00000
    199       8.8121      0.00000
    200       8.8991      0.00000
    201       8.9014      0.00000
    202       9.0841      0.00000
    203       9.1814      0.00000
    204       9.2043      0.00000
    205       9.2541      0.00000
    206       9.4726      0.00000
    207       9.5542      0.00000
    208       9.6835      0.00000
    209       9.7519      0.00000
    210       9.8044      0.00000
    211       9.8844      0.00000
    212       9.9218      0.00000
    213       9.9909      0.00000
    214      10.0894      0.00000
    215      10.1254      0.00000
    216      10.2142      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0120      2.00000
      2     -21.9894      2.00000
      3     -21.9597      2.00000
      4     -21.9418      2.00000
      5     -21.8771      2.00000
      6     -21.8712      2.00000
      7     -21.8417      2.00000
      8     -21.8356      2.00000
      9     -21.8119      2.00000
     10     -21.8012      2.00000
     11     -21.7850      2.00000
     12     -21.7753      2.00000
     13     -20.0357      2.00000
     14     -20.0336      2.00000
     15     -20.0318      2.00000
     16     -20.0307      2.00000
     17     -19.7718      2.00000
     18     -19.7435      2.00000
     19     -19.6923      2.00000
     20     -19.6730      2.00000
     21     -19.6009      2.00000
     22     -19.5923      2.00000
     23     -19.5469      2.00000
     24     -19.5448      2.00000
     25     -19.5058      2.00000
     26     -19.5007      2.00000
     27     -19.4684      2.00000
     28     -19.4629      2.00000
     29     -14.4668      2.00000
     30     -14.4650      2.00000
     31     -14.4644      2.00000
     32     -14.4625      2.00000
     33      -9.8447      2.00000
     34      -9.8064      2.00000
     35      -9.7569      2.00000
     36      -9.7252      2.00000
     37      -9.6384      2.00000
     38      -9.6271      2.00000
     39      -9.5851      2.00000
     40      -9.5615      2.00000
     41      -9.3866      2.00000
     42      -9.2986      2.00000
     43      -9.2672      2.00000
     44      -9.2217      2.00000
     45      -8.7177      2.00000
     46      -8.7061      2.00000
     47      -8.5846      2.00000
     48      -8.5761      2.00000
     49      -8.4102      2.00000
     50      -8.3588      2.00000
     51      -8.3022      2.00000
     52      -8.2780      2.00000
     53      -8.2117      2.00000
     54      -8.1357      2.00000
     55      -8.1149      2.00000
     56      -7.9861      2.00000
     57      -7.5376      2.00000
     58      -7.5189      2.00000
     59      -7.4920      2.00000
     60      -7.4692      2.00000
     61      -7.3986      2.00000
     62      -7.3748      2.00000
     63      -7.3627      2.00000
     64      -7.3442      2.00000
     65      -7.0982      2.00000
     66      -7.0910      2.00000
     67      -7.0744      2.00000
     68      -7.0474      2.00000
     69      -6.7507      2.00000
     70      -6.6879      2.00000
     71      -6.6709      2.00000
     72      -6.6437      2.00000
     73      -6.5731      2.00000
     74      -6.5545      2.00000
     75      -6.4759      2.00000
     76      -6.4292      2.00000
     77      -6.3224      2.00000
     78      -6.3074      2.00000
     79      -6.2441      2.00000
     80      -6.1996      2.00000
     81      -5.9867      2.00000
     82      -5.9248      2.00000
     83      -5.8077      2.00000
     84      -5.7775      2.00000
     85      -5.6398      2.00000
     86      -5.6078      2.00000
     87      -5.5691      2.00000
     88      -5.5331      2.00000
     89      -5.5025      2.00000
     90      -5.4843      2.00000
     91      -5.4163      2.00000
     92      -5.3651      2.00000
     93      -5.2223      2.00000
     94      -5.1637      2.00000
     95      -5.1187      2.00000
     96      -5.1037      2.00000
     97      -4.8871      2.00000
     98      -4.8288      2.00000
     99      -4.7754      2.00000
    100      -4.7374      2.00000
    101      -4.6950      2.00000
    102      -4.6689      2.00000
    103      -4.6239      2.00000
    104      -4.6119      2.00000
    105      -4.5825      2.00000
    106      -4.5121      2.00000
    107      -4.4618      2.00000
    108      -4.4249      2.00000
    109      -4.2648      2.00000
    110      -4.2474      2.00000
    111      -4.2403      2.00000
    112      -4.2153      2.00000
    113      -4.1143      2.00000
    114      -4.0405      2.00000
    115      -4.0104      2.00000
    116      -3.8816      2.00000
    117      -3.3336      2.00000
    118      -3.1301      2.00000
    119      -2.9377      2.00000
    120      -2.8837      2.00000
    121      -2.8036      2.00000
    122      -2.7620      2.00000
    123      -2.6197      2.00000
    124      -2.5345      2.00000
    125      -2.4780      2.00000
    126      -2.4223      2.00000
    127      -2.3650      2.00000
    128      -2.3337      2.00000
    129      -2.2967      2.00000
    130      -2.2722      2.00000
    131      -2.2427      2.00000
    132      -2.2114      2.00000
    133      -2.1737      2.00000
    134      -2.1125      2.00000
    135      -2.0780      2.00000
    136      -2.0479      2.00000
    137      -2.0125      2.00000
    138      -1.9907      2.00000
    139      -1.9614      2.00000
    140      -1.9289      2.00000
    141      -1.8633      2.00000
    142      -1.8014      2.00000
    143      -1.7549      2.00000
    144      -1.7415      2.00000
    145      -1.4829      2.00000
    146      -1.4492      2.00000
    147      -1.3491      2.00000
    148      -1.2878      2.00000
    149      -1.2332      2.00000
    150      -1.1687      2.00000
    151      -1.1344      2.00000
    152      -1.1051      2.00000
    153      -0.9556      2.00071
    154      -0.8903      2.01160
    155      -0.8298      2.05617
    156      -0.7720      2.02711
    157       3.5895      0.00000
    158       3.6330      0.00000
    159       3.7011      0.00000
    160       3.7580      0.00000
    161       3.8218      0.00000
    162       3.8692      0.00000
    163       3.9044      0.00000
    164       3.9472      0.00000
    165       4.1279      0.00000
    166       4.2137      0.00000
    167       4.2627      0.00000
    168       4.3304      0.00000
    169       5.0684      0.00000
    170       5.4352      0.00000
    171       5.5040      0.00000
    172       5.7123      0.00000
    173       5.8469      0.00000
    174       5.9916      0.00000
    175       6.0472      0.00000
    176       6.1675      0.00000
    177       6.3461      0.00000
    178       6.3978      0.00000
    179       6.4613      0.00000
    180       6.6043      0.00000
    181       7.0556      0.00000
    182       7.1064      0.00000
    183       7.2701      0.00000
    184       7.3407      0.00000
    185       7.6664      0.00000
    186       7.7638      0.00000
    187       7.8533      0.00000
    188       7.9521      0.00000
    189       8.0374      0.00000
    190       8.0702      0.00000
    191       8.1417      0.00000
    192       8.2209      0.00000
    193       8.3415      0.00000
    194       8.3694      0.00000
    195       8.4292      0.00000
    196       8.4797      0.00000
    197       8.6133      0.00000
    198       8.6653      0.00000
    199       8.8273      0.00000
    200       8.9439      0.00000
    201       9.0517      0.00000
    202       9.1142      0.00000
    203       9.1682      0.00000
    204       9.2759      0.00000
    205       9.3044      0.00000
    206       9.4114      0.00000
    207       9.5108      0.00000
    208       9.5726      0.00000
    209       9.6625      0.00000
    210       9.7465      0.00000
    211       9.8147      0.00000
    212       9.8994      0.00000
    213       9.9858      0.00000
    214      10.0332      0.00000
    215      10.1085      0.00000
    216      10.1512      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0392      2.00000
      2     -21.9999      2.00000
      3     -21.9771      2.00000
      4     -21.9505      2.00000
      5     -21.8543      2.00000
      6     -21.8513      2.00000
      7     -21.8329      2.00000
      8     -21.8287      2.00000
      9     -21.8069      2.00000
     10     -21.7993      2.00000
     11     -21.7812      2.00000
     12     -21.7714      2.00000
     13     -20.0388      2.00000
     14     -20.0346      2.00000
     15     -20.0333      2.00000
     16     -20.0309      2.00000
     17     -19.7988      2.00000
     18     -19.7534      2.00000
     19     -19.7067      2.00000
     20     -19.6788      2.00000
     21     -19.5748      2.00000
     22     -19.5587      2.00000
     23     -19.5466      2.00000
     24     -19.5401      2.00000
     25     -19.5151      2.00000
     26     -19.4879      2.00000
     27     -19.4729      2.00000
     28     -19.4715      2.00000
     29     -14.4680      2.00000
     30     -14.4656      2.00000
     31     -14.4642      2.00000
     32     -14.4617      2.00000
     33      -9.9251      2.00000
     34      -9.8956      2.00000
     35      -9.8423      2.00000
     36      -9.8126      2.00000
     37      -9.7202      2.00000
     38      -9.6585      2.00000
     39      -9.6456      2.00000
     40      -9.6197      2.00000
     41      -9.2420      2.00000
     42      -9.1823      2.00000
     43      -9.0579      2.00000
     44      -9.0266      2.00000
     45      -8.6119      2.00000
     46      -8.6028      2.00000
     47      -8.5887      2.00000
     48      -8.5784      2.00000
     49      -8.4778      2.00000
     50      -8.4147      2.00000
     51      -8.2999      2.00000
     52      -8.2594      2.00000
     53      -8.2442      2.00000
     54      -8.1926      2.00000
     55      -8.1108      2.00000
     56      -7.9637      2.00000
     57      -7.5914      2.00000
     58      -7.5268      2.00000
     59      -7.4512      2.00000
     60      -7.4181      2.00000
     61      -7.4176      2.00000
     62      -7.3904      2.00000
     63      -7.3867      2.00000
     64      -7.3543      2.00000
     65      -7.1421      2.00000
     66      -7.1294      2.00000
     67      -7.0800      2.00000
     68      -7.0566      2.00000
     69      -6.7830      2.00000
     70      -6.7279      2.00000
     71      -6.6828      2.00000
     72      -6.6324      2.00000
     73      -6.5879      2.00000
     74      -6.5622      2.00000
     75      -6.4221      2.00000
     76      -6.3949      2.00000
     77      -6.3048      2.00000
     78      -6.2460      2.00000
     79      -6.2111      2.00000
     80      -6.1370      2.00000
     81      -5.9805      2.00000
     82      -5.8464      2.00000
     83      -5.8405      2.00000
     84      -5.7240      2.00000
     85      -5.6887      2.00000
     86      -5.6144      2.00000
     87      -5.5805      2.00000
     88      -5.5527      2.00000
     89      -5.5062      2.00000
     90      -5.4893      2.00000
     91      -5.4275      2.00000
     92      -5.4165      2.00000
     93      -5.1950      2.00000
     94      -5.1598      2.00000
     95      -5.1475      2.00000
     96      -5.0739      2.00000
     97      -4.8634      2.00000
     98      -4.8110      2.00000
     99      -4.7849      2.00000
    100      -4.6891      2.00000
    101      -4.6779      2.00000
    102      -4.6253      2.00000
    103      -4.6229      2.00000
    104      -4.5672      2.00000
    105      -4.5639      2.00000
    106      -4.5103      2.00000
    107      -4.4939      2.00000
    108      -4.4363      2.00000
    109      -4.2496      2.00000
    110      -4.2282      2.00000
    111      -4.1589      2.00000
    112      -4.1426      2.00000
    113      -4.1026      2.00000
    114      -4.0439      2.00000
    115      -4.0235      2.00000
    116      -3.9776      2.00000
    117      -3.6301      2.00000
    118      -3.2877      2.00000
    119      -3.2714      2.00000
    120      -3.1065      2.00000
    121      -2.6453      2.00000
    122      -2.6421      2.00000
    123      -2.5915      2.00000
    124      -2.5402      2.00000
    125      -2.4767      2.00000
    126      -2.4310      2.00000
    127      -2.3998      2.00000
    128      -2.3954      2.00000
    129      -2.3089      2.00000
    130      -2.2698      2.00000
    131      -2.2405      2.00000
    132      -2.2006      2.00000
    133      -2.1933      2.00000
    134      -2.1631      2.00000
    135      -2.1444      2.00000
    136      -2.1193      2.00000
    137      -2.0774      2.00000
    138      -2.0130      2.00000
    139      -1.9763      2.00000
    140      -1.8603      2.00000
    141      -1.8553      2.00000
    142      -1.7283      2.00000
    143      -1.6651      2.00000
    144      -1.6603      2.00000
    145      -1.3650      2.00000
    146      -1.2939      2.00000
    147      -1.2852      2.00000
    148      -1.2716      2.00000
    149      -1.1881      2.00000
    150      -1.1804      2.00000
    151      -1.0921      2.00000
    152      -1.0390      2.00000
    153      -0.9928      2.00009
    154      -0.9041      2.00701
    155      -0.8492      2.03849
    156      -0.8201      2.06404
    157       3.5985      0.00000
    158       3.6711      0.00000
    159       3.7395      0.00000
    160       3.8127      0.00000
    161       3.8461      0.00000
    162       3.8684      0.00000
    163       3.9448      0.00000
    164       3.9821      0.00000
    165       4.0916      0.00000
    166       4.1522      0.00000
    167       4.2192      0.00000
    168       4.3332      0.00000
    169       4.8239      0.00000
    170       5.2870      0.00000
    171       5.2947      0.00000
    172       5.6498      0.00000
    173       6.0308      0.00000
    174       6.0932      0.00000
    175       6.2627      0.00000
    176       6.3027      0.00000
    177       6.5867      0.00000
    178       6.6041      0.00000
    179       6.7469      0.00000
    180       6.8542      0.00000
    181       6.9329      0.00000
    182       7.0529      0.00000
    183       7.1406      0.00000
    184       7.2970      0.00000
    185       7.4431      0.00000
    186       7.5852      0.00000
    187       7.6257      0.00000
    188       7.8743      0.00000
    189       7.9651      0.00000
    190       7.9957      0.00000
    191       8.1634      0.00000
    192       8.1983      0.00000
    193       8.3451      0.00000
    194       8.4212      0.00000
    195       8.4658      0.00000
    196       8.5290      0.00000
    197       8.6286      0.00000
    198       8.7011      0.00000
    199       8.7913      0.00000
    200       8.9027      0.00000
    201       9.0016      0.00000
    202       9.1246      0.00000
    203       9.1628      0.00000
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    206       9.2984      0.00000
    207       9.3245      0.00000
    208       9.5391      0.00000
    209       9.6537      0.00000
    210       9.7185      0.00000
    211       9.9645      0.00000
    212      10.0210      0.00000
    213      10.0669      0.00000
    214      10.0997      0.00000
    215      10.1429      0.00000
    216      10.1592      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0134      2.00000
      2     -21.9872      2.00000
      3     -21.9621      2.00000
      4     -21.9383      2.00000
      5     -21.8785      2.00000
      6     -21.8741      2.00000
      7     -21.8402      2.00000
      8     -21.8346      2.00000
      9     -21.8118      2.00000
     10     -21.8012      2.00000
     11     -21.7849      2.00000
     12     -21.7756      2.00000
     13     -20.0356      2.00000
     14     -20.0338      2.00000
     15     -20.0319      2.00000
     16     -20.0306      2.00000
     17     -19.7743      2.00000
     18     -19.7401      2.00000
     19     -19.6963      2.00000
     20     -19.6659      2.00000
     21     -19.6028      2.00000
     22     -19.5983      2.00000
     23     -19.5452      2.00000
     24     -19.5424      2.00000
     25     -19.5055      2.00000
     26     -19.5006      2.00000
     27     -19.4681      2.00000
     28     -19.4637      2.00000
     29     -14.4669      2.00000
     30     -14.4649      2.00000
     31     -14.4646      2.00000
     32     -14.4625      2.00000
     33      -9.8430      2.00000
     34      -9.8083      2.00000
     35      -9.7566      2.00000
     36      -9.7248      2.00000
     37      -9.6408      2.00000
     38      -9.6260      2.00000
     39      -9.5854      2.00000
     40      -9.5605      2.00000
     41      -9.3864      2.00000
     42      -9.2995      2.00000
     43      -9.2663      2.00000
     44      -9.2220      2.00000
     45      -8.7177      2.00000
     46      -8.7062      2.00000
     47      -8.5845      2.00000
     48      -8.5768      2.00000
     49      -8.4102      2.00000
     50      -8.3581      2.00000
     51      -8.3025      2.00000
     52      -8.2759      2.00000
     53      -8.2124      2.00000
     54      -8.1345      2.00000
     55      -8.1144      2.00000
     56      -7.9884      2.00000
     57      -7.5383      2.00000
     58      -7.5180      2.00000
     59      -7.4927      2.00000
     60      -7.4693      2.00000
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     62      -7.3755      2.00000
     63      -7.3624      2.00000
     64      -7.3444      2.00000
     65      -7.0974      2.00000
     66      -7.0896      2.00000
     67      -7.0764      2.00000
     68      -7.0470      2.00000
     69      -6.7518      2.00000
     70      -6.6878      2.00000
     71      -6.6759      2.00000
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     74      -6.5534      2.00000
     75      -6.4741      2.00000
     76      -6.4291      2.00000
     77      -6.3204      2.00000
     78      -6.3089      2.00000
     79      -6.2430      2.00000
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     81      -5.9872      2.00000
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     84      -5.7756      2.00000
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     95      -5.1180      2.00000
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     98      -4.8290      2.00000
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    116      -3.8810      2.00000
    117      -3.3339      2.00000
    118      -3.1305      2.00000
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    120      -2.8802      2.00000
    121      -2.8034      2.00000
    122      -2.7626      2.00000
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    128      -2.3327      2.00000
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    130      -2.2721      2.00000
    131      -2.2437      2.00000
    132      -2.2126      2.00000
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    134      -2.1133      2.00000
    135      -2.0777      2.00000
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    138      -1.9915      2.00000
    139      -1.9636      2.00000
    140      -1.9280      2.00000
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    144      -1.7385      2.00000
    145      -1.4828      2.00000
    146      -1.4478      2.00000
    147      -1.3478      2.00000
    148      -1.2876      2.00000
    149      -1.2336      2.00000
    150      -1.1685      2.00000
    151      -1.1348      2.00000
    152      -1.1057      2.00000
    153      -0.9541      2.00077
    154      -0.8912      2.01122
    155      -0.8287      2.05713
    156      -0.7741      2.03352
    157       3.5890      0.00000
    158       3.6383      0.00000
    159       3.6922      0.00000
    160       3.7598      0.00000
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    162       3.8735      0.00000
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    165       4.1299      0.00000
    166       4.2136      0.00000
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    168       4.3311      0.00000
    169       5.0681      0.00000
    170       5.4361      0.00000
    171       5.5034      0.00000
    172       5.7134      0.00000
    173       5.8480      0.00000
    174       5.9905      0.00000
    175       6.0473      0.00000
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    177       6.3466      0.00000
    178       6.3971      0.00000
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    180       6.6037      0.00000
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    184       7.3403      0.00000
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    213       9.9863      0.00000
    214      10.0333      0.00000
    215      10.1088      0.00000
    216      10.1503      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0345      2.00000
      2     -22.0047      2.00000
      3     -21.9307      2.00000
      4     -21.9166      2.00000
      5     -21.8998      2.00000
      6     -21.8907      2.00000
      7     -21.8287      2.00000
      8     -21.8234      2.00000
      9     -21.8067      2.00000
     10     -21.7989      2.00000
     11     -21.7885      2.00000
     12     -21.7735      2.00000
     13     -20.0367      2.00000
     14     -20.0332      2.00000
     15     -20.0323      2.00000
     16     -20.0303      2.00000
     17     -19.8076      2.00000
     18     -19.7693      2.00000
     19     -19.6529      2.00000
     20     -19.6419      2.00000
     21     -19.6339      2.00000
     22     -19.6184      2.00000
     23     -19.5341      2.00000
     24     -19.5298      2.00000
     25     -19.4982      2.00000
     26     -19.4781      2.00000
     27     -19.4724      2.00000
     28     -19.4704      2.00000
     29     -14.4679      2.00000
     30     -14.4657      2.00000
     31     -14.4640      2.00000
     32     -14.4617      2.00000
     33      -9.8483      2.00000
     34      -9.8042      2.00000
     35      -9.7791      2.00000
     36      -9.7073      2.00000
     37      -9.6752      2.00000
     38      -9.6382      2.00000
     39      -9.5761      2.00000
     40      -9.5282      2.00000
     41      -9.4236      2.00000
     42      -9.2943      2.00000
     43      -9.2456      2.00000
     44      -9.2038      2.00000
     45      -8.7068      2.00000
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     48      -8.5754      2.00000
     49      -8.4444      2.00000
     50      -8.4271      2.00000
     51      -8.2642      2.00000
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     53      -8.2131      2.00000
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     63      -7.3587      2.00000
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     65      -7.1017      2.00000
     66      -7.0993      2.00000
     67      -7.0726      2.00000
     68      -7.0371      2.00000
     69      -6.7304      2.00000
     70      -6.6731      2.00000
     71      -6.6682      2.00000
     72      -6.6211      2.00000
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     74      -6.5798      2.00000
     75      -6.4888      2.00000
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     77      -6.3047      2.00000
     78      -6.2993      2.00000
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     80      -6.2174      2.00000
     81      -5.9998      2.00000
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     84      -5.7502      2.00000
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     87      -5.5739      2.00000
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     89      -5.5104      2.00000
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     91      -5.4103      2.00000
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     93      -5.2119      2.00000
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     95      -5.0994      2.00000
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     97      -4.8507      2.00000
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    157       3.5397      0.00000
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    213       9.9901      0.00000
    214      10.0911      0.00000
    215      10.1248      0.00000
    216      10.2161      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0137      2.00000
      2     -21.9866      2.00000
      3     -21.9621      2.00000
      4     -21.9388      2.00000
      5     -21.8772      2.00000
      6     -21.8751      2.00000
      7     -21.8412      2.00000
      8     -21.8335      2.00000
      9     -21.8121      2.00000
     10     -21.8011      2.00000
     11     -21.7848      2.00000
     12     -21.7757      2.00000
     13     -20.0356      2.00000
     14     -20.0337      2.00000
     15     -20.0320      2.00000
     16     -20.0305      2.00000
     17     -19.7744      2.00000
     18     -19.7398      2.00000
     19     -19.6965      2.00000
     20     -19.6660      2.00000
     21     -19.6026      2.00000
     22     -19.5983      2.00000
     23     -19.5462      2.00000
     24     -19.5415      2.00000
     25     -19.5056      2.00000
     26     -19.5006      2.00000
     27     -19.4681      2.00000
     28     -19.4638      2.00000
     29     -14.4668      2.00000
     30     -14.4650      2.00000
     31     -14.4645      2.00000
     32     -14.4625      2.00000
     33      -9.8376      2.00000
     34      -9.8133      2.00000
     35      -9.7658      2.00000
     36      -9.7150      2.00000
     37      -9.6400      2.00000
     38      -9.6266      2.00000
     39      -9.5867      2.00000
     40      -9.5600      2.00000
     41      -9.3856      2.00000
     42      -9.3017      2.00000
     43      -9.2667      2.00000
     44      -9.2205      2.00000
     45      -8.7176      2.00000
     46      -8.7058      2.00000
     47      -8.5846      2.00000
     48      -8.5770      2.00000
     49      -8.4101      2.00000
     50      -8.3593      2.00000
     51      -8.3019      2.00000
     52      -8.2768      2.00000
     53      -8.2106      2.00000
     54      -8.1353      2.00000
     55      -8.1140      2.00000
     56      -7.9887      2.00000
     57      -7.5382      2.00000
     58      -7.5187      2.00000
     59      -7.4925      2.00000
     60      -7.4686      2.00000
     61      -7.3978      2.00000
     62      -7.3753      2.00000
     63      -7.3636      2.00000
     64      -7.3434      2.00000
     65      -7.0977      2.00000
     66      -7.0909      2.00000
     67      -7.0753      2.00000
     68      -7.0470      2.00000
     69      -6.7508      2.00000
     70      -6.6879      2.00000
     71      -6.6771      2.00000
     72      -6.6427      2.00000
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     76      -6.4272      2.00000
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     78      -6.3079      2.00000
     79      -6.2431      2.00000
     80      -6.2012      2.00000
     81      -5.9868      2.00000
     82      -5.9242      2.00000
     83      -5.8101      2.00000
     84      -5.7756      2.00000
     85      -5.6398      2.00000
     86      -5.6015      2.00000
     87      -5.5729      2.00000
     88      -5.5390      2.00000
     89      -5.5004      2.00000
     90      -5.4828      2.00000
     91      -5.4165      2.00000
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     95      -5.1184      2.00000
     96      -5.1036      2.00000
     97      -4.8871      2.00000
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     99      -4.7760      2.00000
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    199       8.8272      0.00000
    200       8.9438      0.00000
    201       9.0511      0.00000
    202       9.1140      0.00000
    203       9.1681      0.00000
    204       9.2742      0.00000
    205       9.3040      0.00000
    206       9.4128      0.00000
    207       9.5101      0.00000
    208       9.5728      0.00000
    209       9.6616      0.00000
    210       9.7458      0.00000
    211       9.8157      0.00000
    212       9.8993      0.00000
    213       9.9868      0.00000
    214      10.0332      0.00000
    215      10.1091      0.00000
    216      10.1512      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0121      2.00000
      2     -21.9892      2.00000
      3     -21.9593      2.00000
      4     -21.9423      2.00000
      5     -21.8760      2.00000
      6     -21.8721      2.00000
      7     -21.8427      2.00000
      8     -21.8347      2.00000
      9     -21.8120      2.00000
     10     -21.8011      2.00000
     11     -21.7851      2.00000
     12     -21.7752      2.00000
     13     -20.0355      2.00000
     14     -20.0339      2.00000
     15     -20.0320      2.00000
     16     -20.0305      2.00000
     17     -19.7718      2.00000
     18     -19.7435      2.00000
     19     -19.6915      2.00000
     20     -19.6739      2.00000
     21     -19.6007      2.00000
     22     -19.5924      2.00000
     23     -19.5470      2.00000
     24     -19.5447      2.00000
     25     -19.5058      2.00000
     26     -19.5007      2.00000
     27     -19.4684      2.00000
     28     -19.4629      2.00000
     29     -14.4668      2.00000
     30     -14.4649      2.00000
     31     -14.4646      2.00000
     32     -14.4625      2.00000
     33      -9.8383      2.00000
     34      -9.8146      2.00000
     35      -9.7623      2.00000
     36      -9.7169      2.00000
     37      -9.6384      2.00000
     38      -9.6260      2.00000
     39      -9.5876      2.00000
     40      -9.5606      2.00000
     41      -9.3866      2.00000
     42      -9.2990      2.00000
     43      -9.2687      2.00000
     44      -9.2201      2.00000
     45      -8.7169      2.00000
     46      -8.7062      2.00000
     47      -8.5853      2.00000
     48      -8.5762      2.00000
     49      -8.4120      2.00000
     50      -8.3572      2.00000
     51      -8.3022      2.00000
     52      -8.2769      2.00000
     53      -8.2119      2.00000
     54      -8.1384      2.00000
     55      -8.1125      2.00000
     56      -7.9862      2.00000
     57      -7.5377      2.00000
     58      -7.5187      2.00000
     59      -7.4919      2.00000
     60      -7.4698      2.00000
     61      -7.3979      2.00000
     62      -7.3756      2.00000
     63      -7.3615      2.00000
     64      -7.3448      2.00000
     65      -7.0968      2.00000
     66      -7.0904      2.00000
     67      -7.0766      2.00000
     68      -7.0470      2.00000
     69      -6.7499      2.00000
     70      -6.6861      2.00000
     71      -6.6762      2.00000
     72      -6.6412      2.00000
     73      -6.5737      2.00000
     74      -6.5539      2.00000
     75      -6.4762      2.00000
     76      -6.4294      2.00000
     77      -6.3210      2.00000
     78      -6.3087      2.00000
     79      -6.2443      2.00000
     80      -6.1989      2.00000
     81      -5.9857      2.00000
     82      -5.9255      2.00000
     83      -5.8075      2.00000
     84      -5.7780      2.00000
     85      -5.6384      2.00000
     86      -5.6062      2.00000
     87      -5.5714      2.00000
     88      -5.5349      2.00000
     89      -5.5015      2.00000
     90      -5.4842      2.00000
     91      -5.4161      2.00000
     92      -5.3651      2.00000
     93      -5.2230      2.00000
     94      -5.1634      2.00000
     95      -5.1180      2.00000
     96      -5.1040      2.00000
     97      -4.8871      2.00000
     98      -4.8289      2.00000
     99      -4.7748      2.00000
    100      -4.7375      2.00000
    101      -4.6959      2.00000
    102      -4.6681      2.00000
    103      -4.6240      2.00000
    104      -4.6118      2.00000
    105      -4.5827      2.00000
    106      -4.5122      2.00000
    107      -4.4617      2.00000
    108      -4.4249      2.00000
    109      -4.2652      2.00000
    110      -4.2472      2.00000
    111      -4.2396      2.00000
    112      -4.2157      2.00000
    113      -4.1147      2.00000
    114      -4.0400      2.00000
    115      -4.0106      2.00000
    116      -3.8817      2.00000
    117      -3.3338      2.00000
    118      -3.1294      2.00000
    119      -2.9390      2.00000
    120      -2.8832      2.00000
    121      -2.8027      2.00000
    122      -2.7621      2.00000
    123      -2.6213      2.00000
    124      -2.5332      2.00000
    125      -2.4785      2.00000
    126      -2.4214      2.00000
    127      -2.3648      2.00000
    128      -2.3333      2.00000
    129      -2.2969      2.00000
    130      -2.2729      2.00000
    131      -2.2421      2.00000
    132      -2.2119      2.00000
    133      -2.1740      2.00000
    134      -2.1130      2.00000
    135      -2.0778      2.00000
    136      -2.0482      2.00000
    137      -2.0132      2.00000
    138      -1.9913      2.00000
    139      -1.9599      2.00000
    140      -1.9291      2.00000
    141      -1.8613      2.00000
    142      -1.8029      2.00000
    143      -1.7578      2.00000
    144      -1.7389      2.00000
    145      -1.4840      2.00000
    146      -1.4476      2.00000
    147      -1.3487      2.00000
    148      -1.2879      2.00000
    149      -1.2341      2.00000
    150      -1.1691      2.00000
    151      -1.1338      2.00000
    152      -1.1053      2.00000
    153      -0.9549      2.00073
    154      -0.8908      2.01139
    155      -0.8297      2.05627
    156      -0.7721      2.02734
    157       3.5892      0.00000
    158       3.6349      0.00000
    159       3.6990      0.00000
    160       3.7556      0.00000
    161       3.8247      0.00000
    162       3.8757      0.00000
    163       3.8977      0.00000
    164       3.9464      0.00000
    165       4.1291      0.00000
    166       4.2149      0.00000
    167       4.2607      0.00000
    168       4.3308      0.00000
    169       5.0688      0.00000
    170       5.4354      0.00000
    171       5.5033      0.00000
    172       5.7115      0.00000
    173       5.8474      0.00000
    174       5.9918      0.00000
    175       6.0476      0.00000
    176       6.1668      0.00000
    177       6.3467      0.00000
    178       6.3969      0.00000
    179       6.4617      0.00000
    180       6.6049      0.00000
    181       7.0568      0.00000
    182       7.1057      0.00000
    183       7.2687      0.00000
    184       7.3410      0.00000
    185       7.6649      0.00000
    186       7.7642      0.00000
    187       7.8545      0.00000
    188       7.9516      0.00000
    189       8.0368      0.00000
    190       8.0702      0.00000
    191       8.1405      0.00000
    192       8.2230      0.00000
    193       8.3419      0.00000
    194       8.3694      0.00000
    195       8.4290      0.00000
    196       8.4792      0.00000
    197       8.6141      0.00000
    198       8.6660      0.00000
    199       8.8266      0.00000
    200       8.9442      0.00000
    201       9.0522      0.00000
    202       9.1138      0.00000
    203       9.1668      0.00000
    204       9.2743      0.00000
    205       9.3039      0.00000
    206       9.4122      0.00000
    207       9.5114      0.00000
    208       9.5731      0.00000
    209       9.6629      0.00000
    210       9.7466      0.00000
    211       9.8148      0.00000
    212       9.8992      0.00000
    213       9.9866      0.00000
    214      10.0337      0.00000
    215      10.1089      0.00000
    216      10.1504      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.968 -15.843   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.843  19.381  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.512  -0.017  -0.070  11.626   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.406   0.094   0.040  11.484
 -0.127   0.162  11.626   0.022   0.094 -14.099  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.484  -0.126  -0.054 -13.908
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.466   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.562   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.571   3.559   0.000   5.130
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.555   0.000   5.125
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.132
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.704   0.000   2.578
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.632   0.046   0.000   0.678
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.663
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.947 131.256  39.663 249.866

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.54: real time    7.55
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3836.13518 -2966.32791 -3817.46682     1.09900    -0.25363    -0.24719
  Hartree  3196.12597  3660.63989  3275.25893     0.10770     0.00839     0.05886
  E(xc)   -1437.38498 -1434.98556 -1436.85893     0.00086    -0.00005     0.00014
  Local   -3193.65160 -4498.60335 -3310.96034    -0.88670     0.15866     0.08285
  n-local  -948.30822  -979.36154  -965.24113    -0.01127    -0.00508    -0.00300
  augment   313.69907   319.29997   317.84473    -0.01032     0.00409     0.00576
  Kinetic  5261.22617  5254.24314  5293.04896    -0.16111     0.08667     0.09377
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.76498     0.09837     0.81915     0.13816    -0.00095    -0.00880
  in kB       1.60392     0.20626     1.71750     0.28968    -0.00199    -0.01844
  external pressure =        1.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.909E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.134E-02 -.868E-03 0.249E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.484E-03 -.483E-03 -.216E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.107E-02 0.567E-03 0.153E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.105E-02 0.913E-03 -.176E-02
   0.834E+02 -.987E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.746E+01 -.117E+02   -.616E-03 -.478E-03 0.220E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.977E-03 0.381E-03 -.166E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.874E-03 -.160E-02 0.215E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.591E-03 0.486E-03 -.220E-02
   -.749E+02 -.893E+02 0.126E+03   0.111E+03 0.774E+02 -.146E+03   -.361E+02 0.119E+02 0.198E+02   0.571E-02 -.192E-02 -.423E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.108E-02 0.448E-04 -.270E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.624E-03 0.736E-03 0.235E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.358E-03 -.677E-03 -.258E-02
   -.646E+02 -.744E+02 0.128E+03   0.479E+02 0.107E+03 -.148E+03   0.168E+02 -.324E+02 0.197E+02   -.674E-03 0.141E-02 0.236E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.308E-03 0.150E-02 -.182E-02
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.177E-02 0.187E-02 0.321E-02
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.121E-02 -.111E-02 -.264E-02
   -.821E+02 -.160E+03 -.487E+01   0.914E+02 0.183E+03 -.287E+02   -.932E+01 -.228E+02 0.335E+02   -.907E-03 0.162E-03 0.152E-02
   0.820E+02 0.160E+03 -.487E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.271E-03 0.121E-04 -.110E-02
   -.818E+02 0.160E+03 -.487E+01   0.911E+02 -.183E+03 -.287E+02   -.930E+01 0.228E+02 0.335E+02   0.948E-03 -.143E-03 0.750E-03
   0.819E+02 -.160E+03 -.486E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.932E-03 -.442E-04 -.796E-03
   0.994E+01 -.161E+03 0.408E+01   -.198E+02 0.185E+03 0.298E+02   0.983E+01 -.245E+02 -.339E+02   -.248E-03 -.219E-03 -.252E-02
   -.993E+01 0.161E+03 0.417E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.338E+02   -.934E-03 0.200E-03 0.145E-02
   0.997E+01 0.161E+03 0.410E+01   -.198E+02 -.185E+03 0.298E+02   0.984E+01 0.245E+02 -.339E+02   0.840E-03 0.170E-04 -.228E-02
   -.998E+01 -.161E+03 0.416E+01   0.198E+02 0.185E+03 0.297E+02   -.984E+01 -.245E+02 -.339E+02   0.734E-03 0.404E-04 0.258E-02
   -.588E+02 0.811E+02 0.411E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.494E+01 0.395E+01   -.853E-03 -.148E-02 0.141E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.410E-03 -.241E-03 -.127E-02
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.494E+01 0.395E+01   0.101E-02 -.640E-03 0.142E-02
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.449E+02   0.439E+01 0.493E+01 0.395E+01   -.785E-03 0.692E-03 -.149E-02
   0.417E+02 0.378E+02 -.930E+02   -.446E+02 -.411E+02 0.992E+02   0.303E+01 0.346E+01 -.653E+01   0.316E-03 0.379E-02 0.339E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.152E-02 0.156E-02 -.152E-02
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.984E+02   0.300E+01 -.343E+01 -.637E+01   0.209E-02 0.172E-02 0.182E-02
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.131E-02 -.115E-02 -.174E-02
   -.271E+02 0.110E+03 -.470E+01   0.274E+02 -.118E+03 0.456E+01   -.290E+00 0.777E+01 0.151E+00   -.360E-03 -.334E-03 0.299E-04
   0.271E+02 -.110E+03 -.469E+01   -.274E+02 0.118E+03 0.454E+01   0.290E+00 -.777E+01 0.151E+00   -.256E-03 -.153E-03 -.199E-04
   -.270E+02 -.110E+03 -.470E+01   0.273E+02 0.118E+03 0.455E+01   -.290E+00 -.777E+01 0.150E+00   0.697E-03 0.102E-03 -.111E-02
   0.271E+02 0.110E+03 -.468E+01   -.273E+02 -.118E+03 0.453E+01   0.290E+00 0.777E+01 0.151E+00   0.713E-03 0.465E-04 0.101E-02
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.241E-03 -.395E-03 0.510E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.114E-04 -.319E-04 -.372E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   0.280E-03 -.325E-03 0.485E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.161E-03 0.111E-03 -.474E-03
   0.203E+02 0.210E+02 -.459E+02   -.226E+02 -.236E+02 0.508E+02   0.228E+01 0.253E+01 -.473E+01   -.228E-03 0.417E-03 0.101E-02
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.542E-04 0.477E-04 -.370E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.504E+02   0.222E+01 -.247E+01 -.466E+01   0.318E-03 0.177E-03 0.309E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.240E-03 -.161E-03 -.391E-03
   -.709E+01 0.548E+02 -.747E+00   0.741E+01 -.605E+02 0.650E+00   -.312E+00 0.569E+01 0.944E-01   -.633E-04 -.472E-04 0.312E-05
   0.710E+01 -.548E+02 -.756E+00   -.741E+01 0.605E+02 0.659E+00   0.312E+00 -.569E+01 0.946E-01   0.184E-04 -.258E-04 0.787E-04
   -.709E+01 -.548E+02 -.748E+00   0.740E+01 0.605E+02 0.650E+00   -.312E+00 -.569E+01 0.944E-01   0.153E-03 0.514E-05 -.199E-03
   0.709E+01 0.548E+02 -.746E+00   -.740E+01 -.605E+02 0.648E+00   0.312E+00 0.569E+01 0.946E-01   0.172E-03 0.363E-04 0.205E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.337E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.630E-04 0.164E-03 -.278E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.125E-03 -.164E-03 -.466E-04
   -.118E+02 0.278E+02 0.234E+02   0.123E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.169E-03 0.313E-03 0.432E-04
   0.117E+02 -.278E+02 0.234E+02   -.123E+02 0.337E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.244E-03 -.113E-03 -.118E-03
   0.361E+01 0.244E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.727E+00 0.464E+01 0.479E+01   0.161E-04 -.776E-04 0.726E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.352E+02   0.728E+00 -.464E+01 0.479E+01   0.948E-04 0.183E-06 -.106E-03
   0.360E+01 -.244E+02 0.305E+02   -.287E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.164E-03 -.104E-03 0.106E-03
   -.360E+01 0.244E+02 0.304E+02   0.287E+01 -.290E+02 -.352E+02   0.728E+00 0.464E+01 0.479E+01   -.185E-03 0.905E-04 -.208E-03
   -.389E+02 0.804E+00 -.191E+02   0.436E+02 -.180E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.178E-03 0.203E-04 -.416E-03
   0.389E+02 -.803E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.306E-03 -.615E-04 0.182E-04
   -.389E+02 -.803E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.170E-03 0.158E-05 -.454E-03
   0.389E+02 0.832E+00 -.191E+02   -.436E+02 -.183E+01 0.237E+02   0.472E+01 0.995E+00 -.457E+01   -.485E-03 0.639E-04 0.568E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.202E-03 0.144E-04 -.336E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.131E-03 -.310E-03 0.354E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.211E-03 0.201E-03 -.443E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.701E-04 -.526E-04 0.460E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.158E-03 -.390E-04 -.332E-03
   -.157E+02 -.323E+02 -.305E+02   0.153E+02 0.376E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.212E-03 0.125E-03 0.366E-03
   0.157E+02 -.323E+02 -.306E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.110E-03 -.140E-04 -.365E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.376E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.121E-03 -.823E-04 0.577E-03
   -.511E+02 0.366E+00 0.463E+02   0.560E+02 0.907E-01 -.493E+02   -.495E+01 -.462E+00 0.293E+01   0.238E-03 0.700E-04 -.691E-03
   0.511E+02 -.356E+00 0.463E+02   -.560E+02 -.104E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.440E-03 -.383E-03 0.194E-04
   -.511E+02 -.372E+00 0.463E+02   0.561E+02 -.880E-01 -.493E+02   -.495E+01 0.465E+00 0.294E+01   -.864E-03 0.347E-03 -.562E-03
   0.511E+02 0.406E+00 0.463E+02   -.561E+02 0.519E-01 -.492E+02   0.495E+01 -.463E+00 0.294E+01   -.124E-02 -.919E-04 0.185E-03
   0.140E+03 0.201E+02 0.403E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.869E-03 -.508E-04 -.887E-03
   -.140E+03 -.201E+02 0.403E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.879E-03 -.509E-03 0.967E-03
   0.140E+03 -.201E+02 0.399E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.125E-02 0.222E-03 -.177E-02
   -.140E+03 0.201E+02 0.402E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.232E-03 -.267E-03 0.128E-02
   -.310E+02 0.562E+01 -.926E+00   0.304E+02 -.574E+01 0.779E+00   0.648E+00 0.116E+00 0.134E+00   -.303E-02 0.268E-02 0.503E-02
   0.310E+02 -.555E+01 -.119E+01   -.304E+02 0.570E+01 0.109E+01   -.642E+00 -.145E+00 0.112E+00   0.934E-03 -.153E-02 -.587E-02
   -.309E+02 -.559E+01 -.930E+00   0.303E+02 0.573E+01 0.781E+00   0.614E+00 -.142E+00 0.136E+00   -.665E-03 0.206E-02 0.514E-02
   0.310E+02 0.555E+01 -.117E+01   -.303E+02 -.570E+01 0.106E+01   -.643E+00 0.144E+00 0.111E+00   0.346E-02 0.897E-03 -.422E-02
 -----------------------------------------------------------------------------------------------
   -.112E+00 -.179E+00 -.873E+02   -.252E-12 -.160E-12 0.252E-12   0.110E+00 0.171E+00 0.871E+02   0.203E-02 0.795E-02 -.987E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008960      0.004943      0.002441
      5.85174      4.41008      7.77832         0.008346     -0.000244      0.002775
      7.23227      0.58482      2.05292        -0.008305     -0.000973      0.003033
      1.49040      7.06570      7.77832         0.008118      0.000361      0.001824
      1.17849      1.78907      2.03720        -0.000505      0.009143      0.002809
      7.54419      5.86146      7.76259         0.001816     -0.006179      0.002583
      5.53982      2.03619      2.03720        -0.002757     -0.006538      0.003472
      3.18285      5.61433      7.76259         0.001862      0.006213      0.001350
      3.88750      5.58035      0.47905        -0.126202      0.033289      0.118476
      4.83517      2.07017      6.20445         0.001064     -0.001532     -0.001444
      8.24884      5.89543      0.47905        -0.001300     -0.001770     -0.000325
      0.47384      1.75509      6.20445         0.001920      0.001286     -0.001910
      2.19921      7.04183      0.44383         0.049674     -0.117007      0.125135
      6.52346      0.60869      6.16923        -0.003062      0.000019     -0.001242
      6.56055      4.43396      0.44383         0.004348      0.000140     -0.000449
      2.16213      3.21657      6.16923        -0.002981      0.000006     -0.002021
      4.95944      4.93485      3.06032         0.001722     -0.003774     -0.005489
      3.76324      2.71567      8.78572        -0.002031      0.004693     -0.005995
      0.59810      6.54093      3.06032         0.003836      0.002411     -0.006943
      8.12457      1.10959      8.78572        -0.001886     -0.004467     -0.005755
      4.40000      4.87738      5.22096        -0.000337     -0.006217      0.001080
      4.32268      2.77314     10.94636         0.000151      0.005338      0.002688
      0.03866      6.59841      5.22096         0.000470      0.006837      0.000447
      8.68401      1.05212     10.94636        -0.000472     -0.005833      0.001380
      2.37244      2.12406      1.73943         0.011381     -0.019244     -0.014189
      6.35023      5.52646      7.46483        -0.013968      0.015283     -0.013083
      6.73378      1.70120      1.73943         0.015476      0.017099     -0.014501
      1.98889      5.94933      7.46483        -0.013902     -0.015322     -0.013176
      2.81168      6.04831      0.95906         0.123133      0.134178     -0.384748
      5.91099      1.60222      6.67695         0.005239      0.007091      0.012545
      7.17302      5.42748      0.95156        -0.006121      0.006375      0.012707
      1.54966      2.22304      6.67695         0.004895     -0.007277      0.012622
      4.70718      4.30298      4.13649        -0.000686      0.014569      0.007433
      4.01549      3.34754      9.86189         0.000787     -0.014069      0.005258
      0.34584      7.17281      4.13649        -0.001731     -0.014949      0.008929
      8.37683      0.47772      9.86189         0.000627      0.014682      0.004966
      2.98832      1.39735      1.17067        -0.001175      0.002091      0.001311
      5.73435      6.25318      6.89606         0.000994     -0.002078      0.001078
      7.34966      2.42791      1.17067        -0.001037     -0.002238      0.001031
      1.37301      5.22261      6.89606         0.000931      0.002056      0.001057
      2.37727      5.57205      1.85315        -0.051665     -0.056869      0.151749
      6.34540      2.07847      7.57855        -0.000240     -0.001171     -0.000533
      6.73861      5.90374      1.85315         0.000135     -0.001157     -0.000515
      1.98406      1.74679      7.57855        -0.000250      0.001137     -0.000516
      4.76269      3.19589      4.11436        -0.000038      0.000840     -0.001126
      3.95998      4.45464      9.83976        -0.000210     -0.000665     -0.000980
      0.40136      0.62937      4.11436        -0.000289     -0.000970     -0.001317
      8.32132      7.02115      9.83976         0.000215      0.001041     -0.001288
      0.71609      4.85159      3.46300        -0.002043      0.002164      0.002695
      8.00658      2.79893      9.18840         0.000734     -0.002651      0.001339
      5.07743      6.62420      3.46300        -0.000234     -0.002427      0.001575
      3.64524      1.02633      9.18840         0.000989      0.001979      0.001409
      0.74117      3.15247      3.13074        -0.002962      0.006917      0.007802
      7.98150      4.49805      8.85614         0.002734     -0.007191      0.007567
      5.10251      0.67279      3.13074        -0.002777     -0.007469      0.007903
      3.62016      6.97773      8.85614         0.002548      0.007398      0.008142
      1.38574      3.72703      4.60455        -0.002317      0.002319     -0.005996
      7.33694      3.92350     10.32994         0.002768     -0.002691     -0.007129
      5.74708      0.09823      4.60455        -0.002379     -0.002431     -0.006159
      2.97560      7.55229     10.32994         0.004784     -0.000582     -0.006233
      7.95018      4.68042      4.99747         0.003609     -0.003829     -0.001477
      0.77249      2.97011     10.72287        -0.003644      0.003479     -0.001830
      3.58884      6.79537      4.99747         0.003697      0.003676     -0.001174
      5.13383      0.85515     10.72287        -0.003804     -0.004237     -0.001575
      8.13240      3.03149      5.17369        -0.000316      0.006499     -0.003631
      0.59027      4.61903     10.89909         0.001318     -0.006148     -0.004591
      3.77106      0.79377      5.17369        -0.000762     -0.006185     -0.003631
      4.95161      6.85675     10.89909        -0.000530      0.007708     -0.003578
      0.63090      3.88174      3.88237         0.009196     -0.005326     -0.001590
      8.09177      3.76879      9.60776        -0.009129      0.005160     -0.001125
      4.99224      7.59405      3.88237         0.009096      0.005410     -0.001843
      3.73043      0.05648      9.60776        -0.010684     -0.004825      0.000306
      8.04581      3.79255      4.47702        -0.010778     -0.003749      0.002752
      0.67686      3.85797     10.20242         0.009912      0.003982      0.003947
      3.68447      0.03271      4.47702        -0.010268      0.003421      0.002851
      5.03820      7.61781     10.20242         0.010203     -0.005122      0.003509
      4.72373      3.82033      1.26521         0.001545      0.003569     -0.005449
      3.99894      3.83020      6.99060        -0.000654     -0.000646     -0.000609
      0.36239      0.00493      1.26521         0.003601      0.000396     -0.006099
      8.36028      7.64559      6.99060        -0.000487      0.000854     -0.000711
 -----------------------------------------------------------------------------------
    total drift:                               -0.000175     -0.000071     -0.157927


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62051367 eV

  energy  without entropy=     -482.63759166  energy(sigma->0) =     -482.62620633

 d Force = 0.5413182E-04[-0.188E-02, 0.199E-02]  d Energy = 0.3080871E-04 0.233E-04
 d Force = 0.4283888E+00[ 0.436E+00, 0.421E+00]  d Ewald  = 0.4283877E+00 0.103E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  30/ 66
  Displacement:        1/  2
  Total:              59/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.88: real time    0.89
     LOOP+:  cpu time   41.27: real time   41.35


----------------------------------------- Iteration   61(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.77: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.86: real time    4.86

 eigenvalue-minimisations  :  3912
 total energy-change (2. order) : 0.1450347E-03  (-0.3531668E-01)
 number of electron     312.0020641 magnetization 
 augmentation part       51.5886124 magnetization 

 Broyden mixing:
  rms(total) = 0.17563E-01    rms(broyden)= 0.17519E-01
  rms(prec ) = 0.19569E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.37026566
  -Hartree energ DENC   =    -10132.96380205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34410036
  PAW double counting   =     28137.64119577   -28898.78218075
  entropy T*S    EENTRO =         0.01736603
  eigenvalues    EBANDS =     -2544.89598103
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62036886 eV

  energy without entropy =     -482.63773489  energy(sigma->0) =     -482.62615754


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.55: real time    5.55
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.63: real time    5.64

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) :-0.4547217E-04  (-0.3271155E-03)
 number of electron     312.0020642 magnetization 
 augmentation part       51.5891386 magnetization 

 Broyden mixing:
  rms(total) = 0.11068E-01    rms(broyden)= 0.11065E-01
  rms(prec ) = 0.12170E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8318
  1.8318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.37026566
  -Hartree energ DENC   =    -10133.04119112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35061394
  PAW double counting   =     28139.92192060   -28901.05047122
  entropy T*S    EENTRO =         0.01737060
  eigenvalues    EBANDS =     -2544.83758994
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62041433 eV

  energy without entropy =     -482.63778493  energy(sigma->0) =     -482.62620453


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.77: real time    5.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.85: real time    5.86

 eigenvalue-minimisations  :  4848
 total energy-change (2. order) : 0.4426047E-04  (-0.5333945E-04)
 number of electron     312.0020642 magnetization 
 augmentation part       51.5883019 magnetization 

 Broyden mixing:
  rms(total) = 0.40115E-02    rms(broyden)= 0.40094E-02
  rms(prec ) = 0.45705E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5012
  0.8624  2.1399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.37026566
  -Hartree energ DENC   =    -10133.11660324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35662157
  PAW double counting   =     28143.85941541   -28904.99379142
  entropy T*S    EENTRO =         0.01736316
  eigenvalues    EBANDS =     -2544.76230837
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62037007 eV

  energy without entropy =     -482.63773323  energy(sigma->0) =     -482.62615779


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.55: real time    6.55
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.62: real time    6.64

 eigenvalue-minimisations  :  5520
 total energy-change (2. order) : 0.8276211E-05  (-0.7473846E-05)
 number of electron     312.0020642 magnetization 
 augmentation part       51.5884655 magnetization 

 Broyden mixing:
  rms(total) = 0.17678E-02    rms(broyden)= 0.17676E-02
  rms(prec ) = 0.20677E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5100
  2.2823  1.4200  0.8278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.37026566
  -Hartree energ DENC   =    -10133.05686187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35326544
  PAW double counting   =     28145.08245241   -28906.22279380
  entropy T*S    EENTRO =         0.01737649
  eigenvalues    EBANDS =     -2544.81273328
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62036180 eV

  energy without entropy =     -482.63773829  energy(sigma->0) =     -482.62615396


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.63: real time    5.63
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.71: real time    5.72

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.7259086E-06  (-0.3421397E-05)
 number of electron     312.0020642 magnetization 
 augmentation part       51.5887255 magnetization 

 Broyden mixing:
  rms(total) = 0.71929E-03    rms(broyden)= 0.71831E-03
  rms(prec ) = 0.91514E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3810
  2.4878  1.0874  1.0874  0.8612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.37026566
  -Hartree energ DENC   =    -10133.01023255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35079020
  PAW double counting   =     28145.86878808   -28907.00876362
  entropy T*S    EENTRO =         0.01738706
  eigenvalues    EBANDS =     -2544.85726305
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62036107 eV

  energy without entropy =     -482.63774813  energy(sigma->0) =     -482.62615676


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.05: real time    6.05
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.08: real time    6.10

 eigenvalue-minimisations  :  5232
 total energy-change (2. order) : 0.3105770E-06  (-0.5539133E-06)
 number of electron     312.0020642 magnetization 
 augmentation part       51.5887255 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.37026566
  -Hartree energ DENC   =    -10133.02393374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35173955
  PAW double counting   =     28146.09840071   -28907.23871163
  entropy T*S    EENTRO =         0.01738341
  eigenvalues    EBANDS =     -2544.84417188
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62036076 eV

  energy without entropy =     -482.63774417  energy(sigma->0) =     -482.62615523


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8669
   2-  1s   -505.8713
   3-  1s   -505.8674
   4-  1s   -505.8713
   5-  1s   -506.0259
   6-  1s   -506.0287
   7-  1s   -506.0251
   8-  1s   -506.0290
   9-  1s   -506.0278
  10-  1s   -506.0334
  11-  1s   -506.0319
  12-  1s   -506.0337
  13-  1s   -506.1441
  14-  1s   -506.1483
  15-  1s   -506.1471
  16-  1s   -506.1485
  17-  1s   -505.9735
  18-  1s   -505.9754
  19-  1s   -505.9723
  20-  1s   -505.9750
  21-  1s   -505.9162
  22-  1s   -505.9179
  23-  1s   -505.9155
  24-  1s   -505.9174
  25-  1s   -267.2559
  26-  1s   -267.2588
  27-  1s   -267.2562
  28-  1s   -267.2589
  29-  1s   -267.3654
  30-  1s   -267.3753
  31-  1s   -267.3741
  32-  1s   -267.3754
  33-  1s   -267.2748
  34-  1s   -267.2763
  35-  1s   -267.2736
  36-  1s   -267.2760
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3130
  70-  1s   -378.3149
  71-  1s   -378.3134
  72-  1s   -378.3160
  73-  1s   -376.6136
  74-  1s   -376.6143
  75-  1s   -376.6125
  76-  1s   -376.6152
  77-  1s  -9518.5434  2s  -1151.9873  2p   -997.6376  3s   -123.5721  3p    -77.7695
     
  78-  1s  -9518.5462  2s  -1151.9902  2p   -997.6405  3s   -123.5742  3p    -77.7716
     
  79-  1s  -9518.5437  2s  -1151.9876  2p   -997.6379  3s   -123.5723  3p    -77.7697
     
  80-  1s  -9518.5460  2s  -1151.9900  2p   -997.6403  3s   -123.5740  3p    -77.7714
     

 E-fermi :  -0.6858     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0762      2.00000
      2     -22.0333      2.00000
      3     -21.9538      2.00000
      4     -21.9420      2.00000
      5     -21.8710      2.00000
      6     -21.8687      2.00000
      7     -21.8357      2.00000
      8     -21.8232      2.00000
      9     -21.8088      2.00000
     10     -21.7907      2.00000
     11     -21.7848      2.00000
     12     -21.7675      2.00000
     13     -20.0420      2.00000
     14     -20.0345      2.00000
     15     -20.0323      2.00000
     16     -20.0305      2.00000
     17     -19.8538      2.00000
     18     -19.8036      2.00000
     19     -19.6741      2.00000
     20     -19.6574      2.00000
     21     -19.6022      2.00000
     22     -19.5827      2.00000
     23     -19.5567      2.00000
     24     -19.5427      2.00000
     25     -19.5185      2.00000
     26     -19.4689      2.00000
     27     -19.4682      2.00000
     28     -19.4653      2.00000
     29     -14.4698      2.00000
     30     -14.4679      2.00000
     31     -14.4621      2.00000
     32     -14.4604      2.00000
     33      -9.9347      2.00000
     34      -9.8797      2.00000
     35      -9.8591      2.00000
     36      -9.8028      2.00000
     37      -9.7412      2.00000
     38      -9.6702      2.00000
     39      -9.5956      2.00000
     40      -9.5850      2.00000
     41      -9.2673      2.00000
     42      -9.1522      2.00000
     43      -9.1308      2.00000
     44      -9.0362      2.00000
     45      -8.5983      2.00000
     46      -8.5965      2.00000
     47      -8.5917      2.00000
     48      -8.5705      2.00000
     49      -8.5240      2.00000
     50      -8.5217      2.00000
     51      -8.2610      2.00000
     52      -8.2436      2.00000
     53      -8.2303      2.00000
     54      -8.2238      2.00000
     55      -7.8158      2.00000
     56      -7.6449      2.00000
     57      -7.6297      2.00000
     58      -7.6105      2.00000
     59      -7.5390      2.00000
     60      -7.4427      2.00000
     61      -7.4297      2.00000
     62      -7.4201      2.00000
     63      -7.3525      2.00000
     64      -7.3367      2.00000
     65      -7.1530      2.00000
     66      -7.1375      2.00000
     67      -7.1294      2.00000
     68      -7.0494      2.00000
     69      -6.8088      2.00000
     70      -6.7722      2.00000
     71      -6.7418      2.00000
     72      -6.7294      2.00000
     73      -6.6555      2.00000
     74      -6.5492      2.00000
     75      -6.4864      2.00000
     76      -6.3978      2.00000
     77      -6.2662      2.00000
     78      -6.2082      2.00000
     79      -6.1118      2.00000
     80      -6.0846      2.00000
     81      -6.0559      2.00000
     82      -5.9102      2.00000
     83      -5.7589      2.00000
     84      -5.7171      2.00000
     85      -5.6836      2.00000
     86      -5.6001      2.00000
     87      -5.5787      2.00000
     88      -5.5598      2.00000
     89      -5.4970      2.00000
     90      -5.4497      2.00000
     91      -5.4193      2.00000
     92      -5.4029      2.00000
     93      -5.3023      2.00000
     94      -5.2344      2.00000
     95      -5.1438      2.00000
     96      -5.0665      2.00000
     97      -4.9878      2.00000
     98      -4.9604      2.00000
     99      -4.8257      2.00000
    100      -4.7711      2.00000
    101      -4.7561      2.00000
    102      -4.6342      2.00000
    103      -4.5864      2.00000
    104      -4.5705      2.00000
    105      -4.5194      2.00000
    106      -4.4833      2.00000
    107      -4.4411      2.00000
    108      -4.4206      2.00000
    109      -4.2617      2.00000
    110      -4.2442      2.00000
    111      -4.2046      2.00000
    112      -4.1363      2.00000
    113      -4.1001      2.00000
    114      -3.8969      2.00000
    115      -3.7730      2.00000
    116      -3.7669      2.00000
    117      -3.7469      2.00000
    118      -3.3509      2.00000
    119      -2.9816      2.00000
    120      -2.8445      2.00000
    121      -2.8100      2.00000
    122      -2.7234      2.00000
    123      -2.6727      2.00000
    124      -2.6617      2.00000
    125      -2.5916      2.00000
    126      -2.5053      2.00000
    127      -2.4787      2.00000
    128      -2.4465      2.00000
    129      -2.3622      2.00000
    130      -2.3139      2.00000
    131      -2.2941      2.00000
    132      -2.2898      2.00000
    133      -2.2028      2.00000
    134      -2.1687      2.00000
    135      -2.1094      2.00000
    136      -2.0879      2.00000
    137      -2.0749      2.00000
    138      -2.0555      2.00000
    139      -1.8713      2.00000
    140      -1.8646      2.00000
    141      -1.8252      2.00000
    142      -1.6518      2.00000
    143      -1.6381      2.00000
    144      -1.6294      2.00000
    145      -1.3520      2.00000
    146      -1.3065      2.00000
    147      -1.3033      2.00000
    148      -1.2426      2.00000
    149      -1.2414      2.00000
    150      -1.2139      2.00000
    151      -1.1651      2.00000
    152      -1.0574      2.00000
    153      -1.0270      2.00002
    154      -0.8168      2.06895
    155      -0.7495      1.87175
    156      -0.6996      1.23059
    157       3.5976      0.00000
    158       3.6359      0.00000
    159       3.6931      0.00000
    160       3.7659      0.00000
    161       3.7835      0.00000
    162       3.8902      0.00000
    163       4.0304      0.00000
    164       4.0816      0.00000
    165       4.1131      0.00000
    166       4.1263      0.00000
    167       4.2127      0.00000
    168       4.3924      0.00000
    169       4.6185      0.00000
    170       5.1039      0.00000
    171       5.7013      0.00000
    172       5.8606      0.00000
    173       6.0733      0.00000
    174       6.1381      0.00000
    175       6.3185      0.00000
    176       6.3980      0.00000
    177       6.5796      0.00000
    178       6.5960      0.00000
    179       6.7134      0.00000
    180       6.7668      0.00000
    181       6.8677      0.00000
    182       7.1120      0.00000
    183       7.1308      0.00000
    184       7.4113      0.00000
    185       7.4693      0.00000
    186       7.6082      0.00000
    187       7.7289      0.00000
    188       7.7419      0.00000
    189       7.8665      0.00000
    190       7.9211      0.00000
    191       8.0111      0.00000
    192       8.2306      0.00000
    193       8.2316      0.00000
    194       8.2645      0.00000
    195       8.3178      0.00000
    196       8.4365      0.00000
    197       8.5587      0.00000
    198       8.7079      0.00000
    199       8.7354      0.00000
    200       8.7641      0.00000
    201       8.9240      0.00000
    202       9.0858      0.00000
    203       9.2589      0.00000
    204       9.2755      0.00000
    205       9.2800      0.00000
    206       9.3796      0.00000
    207       9.4441      0.00000
    208       9.5960      0.00000
    209       9.7429      0.00000
    210       9.7463      0.00000
    211       9.7590      0.00000
    212       9.9042      0.00000
    213       9.9974      0.00000
    214      10.1731      0.00000
    215      10.1798      0.00000
    216      10.1924      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0510      2.00000
      2     -22.0135      2.00000
      3     -21.9881      2.00000
      4     -21.9659      2.00000
      5     -21.8592      2.00000
      6     -21.8547      2.00000
      7     -21.8376      2.00000
      8     -21.8304      2.00000
      9     -21.8072      2.00000
     10     -21.8001      2.00000
     11     -21.7816      2.00000
     12     -21.7718      2.00000
     13     -20.0391      2.00000
     14     -20.0346      2.00000
     15     -20.0334      2.00000
     16     -20.0314      2.00000
     17     -19.8132      2.00000
     18     -19.7697      2.00000
     19     -19.7208      2.00000
     20     -19.6974      2.00000
     21     -19.5818      2.00000
     22     -19.5625      2.00000
     23     -19.5522      2.00000
     24     -19.5424      2.00000
     25     -19.5154      2.00000
     26     -19.4896      2.00000
     27     -19.4734      2.00000
     28     -19.4721      2.00000
     29     -14.4678      2.00000
     30     -14.4658      2.00000
     31     -14.4639      2.00000
     32     -14.4621      2.00000
     33      -9.9183      2.00000
     34      -9.8877      2.00000
     35      -9.8346      2.00000
     36      -9.8067      2.00000
     37      -9.7178      2.00000
     38      -9.6554      2.00000
     39      -9.6408      2.00000
     40      -9.6131      2.00000
     41      -9.2373      2.00000
     42      -9.1801      2.00000
     43      -9.0572      2.00000
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     45      -8.6121      2.00000
     46      -8.6029      2.00000
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     48      -8.5778      2.00000
     49      -8.4785      2.00000
     50      -8.4179      2.00000
     51      -8.2996      2.00000
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     53      -8.2417      2.00000
     54      -8.1894      2.00000
     55      -8.1115      2.00000
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     57      -7.5916      2.00000
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     60      -7.4190      2.00000
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     63      -7.3876      2.00000
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     67      -7.0803      2.00000
     68      -7.0573      2.00000
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     71      -6.6871      2.00000
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     75      -6.4225      2.00000
     76      -6.3968      2.00000
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     93      -5.1964      2.00000
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    116      -3.9792      2.00000
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    120      -3.1071      2.00000
    121      -2.6458      2.00000
    122      -2.6409      2.00000
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    125      -2.4784      2.00000
    126      -2.4311      2.00000
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    128      -2.3964      2.00000
    129      -2.3103      2.00000
    130      -2.2700      2.00000
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    133      -2.1937      2.00000
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    135      -2.1443      2.00000
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    140      -1.8606      2.00000
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    144      -1.6586      2.00000
    145      -1.3629      2.00000
    146      -1.2941      2.00000
    147      -1.2853      2.00000
    148      -1.2711      2.00000
    149      -1.1881      2.00000
    150      -1.1799      2.00000
    151      -1.0918      2.00000
    152      -1.0400      2.00001
    153      -0.9923      2.00013
    154      -0.9075      2.00747
    155      -0.8514      2.04100
    156      -0.8235      2.06516
    157       3.6058      0.00000
    158       3.6752      0.00000
    159       3.7524      0.00000
    160       3.8211      0.00000
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    165       4.0919      0.00000
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    167       4.2198      0.00000
    168       4.3338      0.00000
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    170       5.2864      0.00000
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    172       5.6497      0.00000
    173       6.0294      0.00000
    174       6.0910      0.00000
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    176       6.3011      0.00000
    177       6.5861      0.00000
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    179       6.7449      0.00000
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    206       9.2981      0.00000
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    213      10.0669      0.00000
    214      10.0988      0.00000
    215      10.1433      0.00000
    216      10.1583      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0477      2.00000
      2     -22.0191      2.00000
      3     -21.9452      2.00000
      4     -21.9332      2.00000
      5     -21.9008      2.00000
      6     -21.8950      2.00000
      7     -21.8300      2.00000
      8     -21.8242      2.00000
      9     -21.8071      2.00000
     10     -21.7996      2.00000
     11     -21.7890      2.00000
     12     -21.7742      2.00000
     13     -20.0369      2.00000
     14     -20.0333      2.00000
     15     -20.0321      2.00000
     16     -20.0310      2.00000
     17     -19.8233      2.00000
     18     -19.7870      2.00000
     19     -19.6667      2.00000
     20     -19.6525      2.00000
     21     -19.6400      2.00000
     22     -19.6338      2.00000
     23     -19.5352      2.00000
     24     -19.5314      2.00000
     25     -19.4993      2.00000
     26     -19.4786      2.00000
     27     -19.4732      2.00000
     28     -19.4714      2.00000
     29     -14.4677      2.00000
     30     -14.4659      2.00000
     31     -14.4637      2.00000
     32     -14.4621      2.00000
     33      -9.8408      2.00000
     34      -9.7919      2.00000
     35      -9.7715      2.00000
     36      -9.6965      2.00000
     37      -9.6734      2.00000
     38      -9.6373      2.00000
     39      -9.5733      2.00000
     40      -9.5237      2.00000
     41      -9.4200      2.00000
     42      -9.2907      2.00000
     43      -9.2448      2.00000
     44      -9.2032      2.00000
     45      -8.7075      2.00000
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     48      -8.5746      2.00000
     49      -8.4454      2.00000
     50      -8.4308      2.00000
     51      -8.2631      2.00000
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     60      -7.4625      2.00000
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     63      -7.3600      2.00000
     64      -7.3425      2.00000
     65      -7.1018      2.00000
     66      -7.0997      2.00000
     67      -7.0733      2.00000
     68      -7.0379      2.00000
     69      -6.7319      2.00000
     70      -6.6776      2.00000
     71      -6.6737      2.00000
     72      -6.6224      2.00000
     73      -6.5989      2.00000
     74      -6.5850      2.00000
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     77      -6.3052      2.00000
     78      -6.3024      2.00000
     79      -6.2268      2.00000
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     86      -5.5981      2.00000
     87      -5.5809      2.00000
     88      -5.5507      2.00000
     89      -5.5137      2.00000
     90      -5.4611      2.00000
     91      -5.4122      2.00000
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     93      -5.2133      2.00000
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     95      -5.1015      2.00000
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     97      -4.8535      2.00000
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    153      -1.0071      2.00005
    154      -0.8863      2.01575
    155      -0.8657      2.02898
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    157       3.5526      0.00000
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    190       8.0553      0.00000
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    213       9.9906      0.00000
    214      10.0896      0.00000
    215      10.1234      0.00000
    216      10.2194      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0282      2.00000
      2     -22.0001      2.00000
      3     -21.9735      2.00000
      4     -21.9564      2.00000
      5     -21.8792      2.00000
      6     -21.8787      2.00000
      7     -21.8434      2.00000
      8     -21.8352      2.00000
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     10     -21.8015      2.00000
     11     -21.7853      2.00000
     12     -21.7762      2.00000
     13     -20.0357      2.00000
     14     -20.0338      2.00000
     15     -20.0319      2.00000
     16     -20.0312      2.00000
     17     -19.7916      2.00000
     18     -19.7560      2.00000
     19     -19.7099      2.00000
     20     -19.6868      2.00000
     21     -19.6079      2.00000
     22     -19.6029      2.00000
     23     -19.5477      2.00000
     24     -19.5451      2.00000
     25     -19.5065      2.00000
     26     -19.5009      2.00000
     27     -19.4690      2.00000
     28     -19.4646      2.00000
     29     -14.4667      2.00000
     30     -14.4648      2.00000
     31     -14.4644      2.00000
     32     -14.4628      2.00000
     33      -9.8292      2.00000
     34      -9.8043      2.00000
     35      -9.7548      2.00000
     36      -9.7045      2.00000
     37      -9.6374      2.00000
     38      -9.6254      2.00000
     39      -9.5854      2.00000
     40      -9.5561      2.00000
     41      -9.3830      2.00000
     42      -9.2989      2.00000
     43      -9.2647      2.00000
     44      -9.2188      2.00000
     45      -8.7182      2.00000
     46      -8.7064      2.00000
     47      -8.5846      2.00000
     48      -8.5761      2.00000
     49      -8.4124      2.00000
     50      -8.3609      2.00000
     51      -8.3027      2.00000
     52      -8.2762      2.00000
     53      -8.2095      2.00000
     54      -8.1341      2.00000
     55      -8.1110      2.00000
     56      -7.9875      2.00000
     57      -7.5394      2.00000
     58      -7.5196      2.00000
     59      -7.4934      2.00000
     60      -7.4700      2.00000
     61      -7.3988      2.00000
     62      -7.3768      2.00000
     63      -7.3638      2.00000
     64      -7.3450      2.00000
     65      -7.0972      2.00000
     66      -7.0905      2.00000
     67      -7.0773      2.00000
     68      -7.0472      2.00000
     69      -6.7542      2.00000
     70      -6.6892      2.00000
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     76      -6.4301      2.00000
     77      -6.3227      2.00000
     78      -6.3105      2.00000
     79      -6.2460      2.00000
     80      -6.2038      2.00000
     81      -5.9904      2.00000
     82      -5.9281      2.00000
     83      -5.8146      2.00000
     84      -5.7795      2.00000
     85      -5.6426      2.00000
     86      -5.6090      2.00000
     87      -5.5794      2.00000
     88      -5.5448      2.00000
     89      -5.5040      2.00000
     90      -5.4852      2.00000
     91      -5.4177      2.00000
     92      -5.3657      2.00000
     93      -5.2252      2.00000
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     95      -5.1193      2.00000
     96      -5.1055      2.00000
     97      -4.8892      2.00000
     98      -4.8310      2.00000
     99      -4.7772      2.00000
    100      -4.7397      2.00000
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    157       3.5987      0.00000
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    198       8.6649      0.00000
    199       8.8260      0.00000
    200       8.9427      0.00000
    201       9.0513      0.00000
    202       9.1141      0.00000
    203       9.1675      0.00000
    204       9.2744      0.00000
    205       9.3032      0.00000
    206       9.4130      0.00000
    207       9.5102      0.00000
    208       9.5716      0.00000
    209       9.6608      0.00000
    210       9.7456      0.00000
    211       9.8146      0.00000
    212       9.8996      0.00000
    213       9.9869      0.00000
    214      10.0334      0.00000
    215      10.1086      0.00000
    216      10.1506      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0510      2.00000
      2     -22.0135      2.00000
      3     -21.9881      2.00000
      4     -21.9659      2.00000
      5     -21.8589      2.00000
      6     -21.8551      2.00000
      7     -21.8379      2.00000
      8     -21.8300      2.00000
      9     -21.8072      2.00000
     10     -21.8000      2.00000
     11     -21.7818      2.00000
     12     -21.7718      2.00000
     13     -20.0393      2.00000
     14     -20.0345      2.00000
     15     -20.0333      2.00000
     16     -20.0315      2.00000
     17     -19.8131      2.00000
     18     -19.7699      2.00000
     19     -19.7209      2.00000
     20     -19.6973      2.00000
     21     -19.5817      2.00000
     22     -19.5627      2.00000
     23     -19.5522      2.00000
     24     -19.5425      2.00000
     25     -19.5154      2.00000
     26     -19.4896      2.00000
     27     -19.4733      2.00000
     28     -19.4721      2.00000
     29     -14.4679      2.00000
     30     -14.4658      2.00000
     31     -14.4639      2.00000
     32     -14.4621      2.00000
     33      -9.9186      2.00000
     34      -9.8870      2.00000
     35      -9.8354      2.00000
     36      -9.8064      2.00000
     37      -9.7181      2.00000
     38      -9.6554      2.00000
     39      -9.6392      2.00000
     40      -9.6145      2.00000
     41      -9.2367      2.00000
     42      -9.1806      2.00000
     43      -9.0568      2.00000
     44      -9.0224      2.00000
     45      -8.6125      2.00000
     46      -8.6029      2.00000
     47      -8.5876      2.00000
     48      -8.5778      2.00000
     49      -8.4772      2.00000
     50      -8.4197      2.00000
     51      -8.3002      2.00000
     52      -8.2585      2.00000
     53      -8.2424      2.00000
     54      -8.1883      2.00000
     55      -8.1112      2.00000
     56      -7.9656      2.00000
     57      -7.5913      2.00000
     58      -7.5278      2.00000
     59      -7.4524      2.00000
     60      -7.4190      2.00000
     61      -7.4187      2.00000
     62      -7.3919      2.00000
     63      -7.3868      2.00000
     64      -7.3552      2.00000
     65      -7.1435      2.00000
     66      -7.1300      2.00000
     67      -7.0798      2.00000
     68      -7.0579      2.00000
     69      -6.7848      2.00000
     70      -6.7330      2.00000
     71      -6.6855      2.00000
     72      -6.6399      2.00000
     73      -6.5895      2.00000
     74      -6.5635      2.00000
     75      -6.4224      2.00000
     76      -6.3961      2.00000
     77      -6.3071      2.00000
     78      -6.2474      2.00000
     79      -6.2141      2.00000
     80      -6.1406      2.00000
     81      -5.9854      2.00000
     82      -5.8520      2.00000
     83      -5.8440      2.00000
     84      -5.7304      2.00000
     85      -5.6915      2.00000
     86      -5.6169      2.00000
     87      -5.5846      2.00000
     88      -5.5603      2.00000
     89      -5.5099      2.00000
     90      -5.4930      2.00000
     91      -5.4302      2.00000
     92      -5.4179      2.00000
     93      -5.1948      2.00000
     94      -5.1625      2.00000
     95      -5.1491      2.00000
     96      -5.0751      2.00000
     97      -4.8667      2.00000
     98      -4.8116      2.00000
     99      -4.7867      2.00000
    100      -4.6910      2.00000
    101      -4.6810      2.00000
    102      -4.6278      2.00000
    103      -4.6255      2.00000
    104      -4.5701      2.00000
    105      -4.5665      2.00000
    106      -4.5131      2.00000
    107      -4.4962      2.00000
    108      -4.4389      2.00000
    109      -4.2521      2.00000
    110      -4.2296      2.00000
    111      -4.1602      2.00000
    112      -4.1446      2.00000
    113      -4.1045      2.00000
    114      -4.0459      2.00000
    115      -4.0241      2.00000
    116      -3.9792      2.00000
    117      -3.6310      2.00000
    118      -3.2896      2.00000
    119      -3.2719      2.00000
    120      -3.1075      2.00000
    121      -2.6448      2.00000
    122      -2.6417      2.00000
    123      -2.5933      2.00000
    124      -2.5394      2.00000
    125      -2.4795      2.00000
    126      -2.4329      2.00000
    127      -2.4018      2.00000
    128      -2.3940      2.00000
    129      -2.3105      2.00000
    130      -2.2709      2.00000
    131      -2.2420      2.00000
    132      -2.2003      2.00000
    133      -2.1939      2.00000
    134      -2.1651      2.00000
    135      -2.1446      2.00000
    136      -2.1202      2.00000
    137      -2.0766      2.00000
    138      -2.0139      2.00000
    139      -1.9748      2.00000
    140      -1.8608      2.00000
    141      -1.8543      2.00000
    142      -1.7241      2.00000
    143      -1.6658      2.00000
    144      -1.6577      2.00000
    145      -1.3636      2.00000
    146      -1.2942      2.00000
    147      -1.2861      2.00000
    148      -1.2697      2.00000
    149      -1.1886      2.00000
    150      -1.1789      2.00000
    151      -1.0917      2.00000
    152      -1.0408      2.00001
    153      -0.9921      2.00013
    154      -0.9072      2.00756
    155      -0.8517      2.04077
    156      -0.8235      2.06519
    157       3.6052      0.00000
    158       3.6749      0.00000
    159       3.7555      0.00000
    160       3.8173      0.00000
    161       3.8496      0.00000
    162       3.8751      0.00000
    163       3.9559      0.00000
    164       3.9938      0.00000
    165       4.0920      0.00000
    166       4.1534      0.00000
    167       4.2198      0.00000
    168       4.3338      0.00000
    169       4.8227      0.00000
    170       5.2865      0.00000
    171       5.2947      0.00000
    172       5.6494      0.00000
    173       6.0292      0.00000
    174       6.0907      0.00000
    175       6.2616      0.00000
    176       6.3013      0.00000
    177       6.5860      0.00000
    178       6.6036      0.00000
    179       6.7448      0.00000
    180       6.8535      0.00000
    181       6.9318      0.00000
    182       7.0499      0.00000
    183       7.1385      0.00000
    184       7.2951      0.00000
    185       7.4429      0.00000
    186       7.5836      0.00000
    187       7.6266      0.00000
    188       7.8715      0.00000
    189       7.9655      0.00000
    190       7.9939      0.00000
    191       8.1631      0.00000
    192       8.1964      0.00000
    193       8.3436      0.00000
    194       8.4217      0.00000
    195       8.4645      0.00000
    196       8.5277      0.00000
    197       8.6288      0.00000
    198       8.7017      0.00000
    199       8.7918      0.00000
    200       8.9022      0.00000
    201       9.0013      0.00000
    202       9.1237      0.00000
    203       9.1611      0.00000
    204       9.2237      0.00000
    205       9.2471      0.00000
    206       9.2971      0.00000
    207       9.3226      0.00000
    208       9.5384      0.00000
    209       9.6525      0.00000
    210       9.7171      0.00000
    211       9.9634      0.00000
    212      10.0206      0.00000
    213      10.0677      0.00000
    214      10.0986      0.00000
    215      10.1430      0.00000
    216      10.1590      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0265      2.00000
      2     -22.0030      2.00000
      3     -21.9710      2.00000
      4     -21.9586      2.00000
      5     -21.8786      2.00000
      6     -21.8769      2.00000
      7     -21.8441      2.00000
      8     -21.8361      2.00000
      9     -21.8125      2.00000
     10     -21.8015      2.00000
     11     -21.7854      2.00000
     12     -21.7759      2.00000
     13     -20.0358      2.00000
     14     -20.0336      2.00000
     15     -20.0320      2.00000
     16     -20.0312      2.00000
     17     -19.7884      2.00000
     18     -19.7607      2.00000
     19     -19.7062      2.00000
     20     -19.6912      2.00000
     21     -19.6042      2.00000
     22     -19.6019      2.00000
     23     -19.5496      2.00000
     24     -19.5459      2.00000
     25     -19.5066      2.00000
     26     -19.5010      2.00000
     27     -19.4690      2.00000
     28     -19.4642      2.00000
     29     -14.4667      2.00000
     30     -14.4649      2.00000
     31     -14.4643      2.00000
     32     -14.4629      2.00000
     33      -9.8309      2.00000
     34      -9.8026      2.00000
     35      -9.7549      2.00000
     36      -9.7053      2.00000
     37      -9.6344      2.00000
     38      -9.6265      2.00000
     39      -9.5853      2.00000
     40      -9.5571      2.00000
     41      -9.3832      2.00000
     42      -9.2979      2.00000
     43      -9.2657      2.00000
     44      -9.2186      2.00000
     45      -8.7180      2.00000
     46      -8.7065      2.00000
     47      -8.5844      2.00000
     48      -8.5757      2.00000
     49      -8.4122      2.00000
     50      -8.3616      2.00000
     51      -8.3026      2.00000
     52      -8.2781      2.00000
     53      -8.2090      2.00000
     54      -8.1350      2.00000
     55      -8.1119      2.00000
     56      -7.9848      2.00000
     57      -7.5388      2.00000
     58      -7.5205      2.00000
     59      -7.4928      2.00000
     60      -7.4700      2.00000
     61      -7.3997      2.00000
     62      -7.3759      2.00000
     63      -7.3639      2.00000
     64      -7.3451      2.00000
     65      -7.0978      2.00000
     66      -7.0917      2.00000
     67      -7.0755      2.00000
     68      -7.0475      2.00000
     69      -6.7529      2.00000
     70      -6.6893      2.00000
     71      -6.6796      2.00000
     72      -6.6460      2.00000
     73      -6.5789      2.00000
     74      -6.5555      2.00000
     75      -6.4789      2.00000
     76      -6.4301      2.00000
     77      -6.3243      2.00000
     78      -6.3092      2.00000
     79      -6.2471      2.00000
     80      -6.2019      2.00000
     81      -5.9897      2.00000
     82      -5.9295      2.00000
     83      -5.8113      2.00000
     84      -5.7816      2.00000
     85      -5.6443      2.00000
     86      -5.6096      2.00000
     87      -5.5773      2.00000
     88      -5.5422      2.00000
     89      -5.5057      2.00000
     90      -5.4860      2.00000
     91      -5.4179      2.00000
     92      -5.3657      2.00000
     93      -5.2247      2.00000
     94      -5.1648      2.00000
     95      -5.1200      2.00000
     96      -5.1050      2.00000
     97      -4.8891      2.00000
     98      -4.8309      2.00000
     99      -4.7779      2.00000
    100      -4.7392      2.00000
    101      -4.6975      2.00000
    102      -4.6709      2.00000
    103      -4.6264      2.00000
    104      -4.6147      2.00000
    105      -4.5851      2.00000
    106      -4.5150      2.00000
    107      -4.4641      2.00000
    108      -4.4274      2.00000
    109      -4.2670      2.00000
    110      -4.2497      2.00000
    111      -4.2422      2.00000
    112      -4.2173      2.00000
    113      -4.1158      2.00000
    114      -4.0419      2.00000
    115      -4.0115      2.00000
    116      -3.8827      2.00000
    117      -3.3350      2.00000
    118      -3.1315      2.00000
    119      -2.9361      2.00000
    120      -2.8816      2.00000
    121      -2.8052      2.00000
    122      -2.7655      2.00000
    123      -2.6223      2.00000
    124      -2.5335      2.00000
    125      -2.4792      2.00000
    126      -2.4241      2.00000
    127      -2.3676      2.00000
    128      -2.3348      2.00000
    129      -2.2976      2.00000
    130      -2.2744      2.00000
    131      -2.2431      2.00000
    132      -2.2120      2.00000
    133      -2.1759      2.00000
    134      -2.1126      2.00000
    135      -2.0789      2.00000
    136      -2.0477      2.00000
    137      -2.0138      2.00000
    138      -1.9907      2.00000
    139      -1.9578      2.00000
    140      -1.9288      2.00000
    141      -1.8618      2.00000
    142      -1.7992      2.00000
    143      -1.7543      2.00000
    144      -1.7389      2.00000
    145      -1.4823      2.00000
    146      -1.4486      2.00000
    147      -1.3475      2.00000
    148      -1.2889      2.00000
    149      -1.2333      2.00000
    150      -1.1697      2.00000
    151      -1.1334      2.00000
    152      -1.1047      2.00000
    153      -0.9573      2.00084
    154      -0.8926      2.01278
    155      -0.8320      2.05867
    156      -0.7751      2.02007
    157       3.5995      0.00000
    158       3.6425      0.00000
    159       3.7106      0.00000
    160       3.7643      0.00000
    161       3.8282      0.00000
    162       3.8768      0.00000
    163       3.9124      0.00000
    164       3.9481      0.00000
    165       4.1313      0.00000
    166       4.2160      0.00000
    167       4.2645      0.00000
    168       4.3308      0.00000
    169       5.0677      0.00000
    170       5.4348      0.00000
    171       5.5032      0.00000
    172       5.7107      0.00000
    173       5.8464      0.00000
    174       5.9915      0.00000
    175       6.0461      0.00000
    176       6.1658      0.00000
    177       6.3444      0.00000
    178       6.3964      0.00000
    179       6.4606      0.00000
    180       6.6039      0.00000
    181       7.0559      0.00000
    182       7.1048      0.00000
    183       7.2673      0.00000
    184       7.3397      0.00000
    185       7.6626      0.00000
    186       7.7634      0.00000
    187       7.8527      0.00000
    188       7.9502      0.00000
    189       8.0357      0.00000
    190       8.0693      0.00000
    191       8.1396      0.00000
    192       8.2207      0.00000
    193       8.3399      0.00000
    194       8.3678      0.00000
    195       8.4282      0.00000
    196       8.4791      0.00000
    197       8.6125      0.00000
    198       8.6645      0.00000
    199       8.8273      0.00000
    200       8.9434      0.00000
    201       9.0516      0.00000
    202       9.1140      0.00000
    203       9.1670      0.00000
    204       9.2746      0.00000
    205       9.3037      0.00000
    206       9.4121      0.00000
    207       9.5096      0.00000
    208       9.5724      0.00000
    209       9.6615      0.00000
    210       9.7454      0.00000
    211       9.8145      0.00000
    212       9.8989      0.00000
    213       9.9865      0.00000
    214      10.0332      0.00000
    215      10.1082      0.00000
    216      10.1515      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0476      2.00000
      2     -22.0193      2.00000
      3     -21.9452      2.00000
      4     -21.9331      2.00000
      5     -21.9008      2.00000
      6     -21.8948      2.00000
      7     -21.8303      2.00000
      8     -21.8242      2.00000
      9     -21.8069      2.00000
     10     -21.7995      2.00000
     11     -21.7890      2.00000
     12     -21.7742      2.00000
     13     -20.0369      2.00000
     14     -20.0329      2.00000
     15     -20.0324      2.00000
     16     -20.0310      2.00000
     17     -19.8233      2.00000
     18     -19.7870      2.00000
     19     -19.6665      2.00000
     20     -19.6522      2.00000
     21     -19.6400      2.00000
     22     -19.6343      2.00000
     23     -19.5348      2.00000
     24     -19.5318      2.00000
     25     -19.4992      2.00000
     26     -19.4787      2.00000
     27     -19.4732      2.00000
     28     -19.4714      2.00000
     29     -14.4677      2.00000
     30     -14.4659      2.00000
     31     -14.4637      2.00000
     32     -14.4621      2.00000
     33      -9.8435      2.00000
     34      -9.7907      2.00000
     35      -9.7644      2.00000
     36      -9.7041      2.00000
     37      -9.6727      2.00000
     38      -9.6376      2.00000
     39      -9.5710      2.00000
     40      -9.5242      2.00000
     41      -9.4207      2.00000
     42      -9.2900      2.00000
     43      -9.2439      2.00000
     44      -9.2044      2.00000
     45      -8.7079      2.00000
     46      -8.6970      2.00000
     47      -8.5774      2.00000
     48      -8.5742      2.00000
     49      -8.4451      2.00000
     50      -8.4310      2.00000
     51      -8.2641      2.00000
     52      -8.2578      2.00000
     53      -8.2106      2.00000
     54      -8.1824      2.00000
     55      -8.0538      2.00000
     56      -7.9374      2.00000
     57      -7.5549      2.00000
     58      -7.5191      2.00000
     59      -7.4897      2.00000
     60      -7.4620      2.00000
     61      -7.4236      2.00000
     62      -7.3791      2.00000
     63      -7.3592      2.00000
     64      -7.3430      2.00000
     65      -7.1022      2.00000
     66      -7.0994      2.00000
     67      -7.0731      2.00000
     68      -7.0379      2.00000
     69      -6.7324      2.00000
     70      -6.6784      2.00000
     71      -6.6722      2.00000
     72      -6.6226      2.00000
     73      -6.5980      2.00000
     74      -6.5865      2.00000
     75      -6.4897      2.00000
     76      -6.4870      2.00000
     77      -6.3053      2.00000
     78      -6.3019      2.00000
     79      -6.2269      2.00000
     80      -6.2192      2.00000
     81      -6.0043      2.00000
     82      -5.9215      2.00000
     83      -5.7806      2.00000
     84      -5.7521      2.00000
     85      -5.6572      2.00000
     86      -5.5933      2.00000
     87      -5.5852      2.00000
     88      -5.5503      2.00000
     89      -5.5114      2.00000
     90      -5.4614      2.00000
     91      -5.4127      2.00000
     92      -5.3732      2.00000
     93      -5.2130      2.00000
     94      -5.1972      2.00000
     95      -5.1011      2.00000
     96      -5.0980      2.00000
     97      -4.8536      2.00000
     98      -4.8315      2.00000
     99      -4.7722      2.00000
    100      -4.7248      2.00000
    101      -4.6773      2.00000
    102      -4.6638      2.00000
    103      -4.6138      2.00000
    104      -4.5628      2.00000
    105      -4.5493      2.00000
    106      -4.5138      2.00000
    107      -4.4867      2.00000
    108      -4.4505      2.00000
    109      -4.2629      2.00000
    110      -4.2418      2.00000
    111      -4.2072      2.00000
    112      -4.2037      2.00000
    113      -4.1606      2.00000
    114      -4.0616      2.00000
    115      -4.0588      2.00000
    116      -4.0030      2.00000
    117      -3.4914      2.00000
    118      -3.2139      2.00000
    119      -3.0642      2.00000
    120      -2.9913      2.00000
    121      -2.6200      2.00000
    122      -2.6122      2.00000
    123      -2.5455      2.00000
    124      -2.5362      2.00000
    125      -2.4474      2.00000
    126      -2.4241      2.00000
    127      -2.4098      2.00000
    128      -2.3032      2.00000
    129      -2.3010      2.00000
    130      -2.2649      2.00000
    131      -2.2499      2.00000
    132      -2.1939      2.00000
    133      -2.1841      2.00000
    134      -2.1619      2.00000
    135      -2.1169      2.00000
    136      -2.1042      2.00000
    137      -2.0181      2.00000
    138      -2.0169      2.00000
    139      -1.9454      2.00000
    140      -1.9213      2.00000
    141      -1.8354      2.00000
    142      -1.8167      2.00000
    143      -1.7743      2.00000
    144      -1.7199      2.00000
    145      -1.4758      2.00000
    146      -1.4473      2.00000
    147      -1.2753      2.00000
    148      -1.2679      2.00000
    149      -1.1792      2.00000
    150      -1.1450      2.00000
    151      -1.0647      2.00000
    152      -1.0276      2.00001
    153      -1.0074      2.00005
    154      -0.8867      2.01556
    155      -0.8656      2.02904
    156      -0.8243      2.06462
    157       3.5525      0.00000
    158       3.5799      0.00000
    159       3.7227      0.00000
    160       3.7646      0.00000
    161       3.8033      0.00000
    162       3.8619      0.00000
    163       3.9240      0.00000
    164       3.9646      0.00000
    165       4.1992      0.00000
    166       4.2093      0.00000
    167       4.2911      0.00000
    168       4.3682      0.00000
    169       4.9097      0.00000
    170       5.3495      0.00000
    171       5.5830      0.00000
    172       5.7683      0.00000
    173       6.0277      0.00000
    174       6.1428      0.00000
    175       6.1567      0.00000
    176       6.3173      0.00000
    177       6.3354      0.00000
    178       6.4093      0.00000
    179       6.5731      0.00000
    180       6.7096      0.00000
    181       6.9484      0.00000
    182       6.9752      0.00000
    183       7.1233      0.00000
    184       7.1951      0.00000
    185       7.6624      0.00000
    186       7.6803      0.00000
    187       7.8106      0.00000
    188       7.9193      0.00000
    189       7.9318      0.00000
    190       8.0562      0.00000
    191       8.0908      0.00000
    192       8.1266      0.00000
    193       8.2226      0.00000
    194       8.2394      0.00000
    195       8.3934      0.00000
    196       8.5059      0.00000
    197       8.5412      0.00000
    198       8.6661      0.00000
    199       8.8124      0.00000
    200       8.8987      0.00000
    201       8.9012      0.00000
    202       9.0841      0.00000
    203       9.1812      0.00000
    204       9.2046      0.00000
    205       9.2530      0.00000
    206       9.4719      0.00000
    207       9.5538      0.00000
    208       9.6820      0.00000
    209       9.7499      0.00000
    210       9.8035      0.00000
    211       9.8841      0.00000
    212       9.9221      0.00000
    213       9.9914      0.00000
    214      10.0878      0.00000
    215      10.1241      0.00000
    216      10.2176      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0262      2.00000
      2     -22.0037      2.00000
      3     -21.9708      2.00000
      4     -21.9584      2.00000
      5     -21.8800      2.00000
      6     -21.8755      2.00000
      7     -21.8439      2.00000
      8     -21.8364      2.00000
      9     -21.8123      2.00000
     10     -21.8015      2.00000
     11     -21.7856      2.00000
     12     -21.7758      2.00000
     13     -20.0358      2.00000
     14     -20.0335      2.00000
     15     -20.0321      2.00000
     16     -20.0312      2.00000
     17     -19.7883      2.00000
     18     -19.7610      2.00000
     19     -19.7057      2.00000
     20     -19.6914      2.00000
     21     -19.6045      2.00000
     22     -19.6017      2.00000
     23     -19.5490      2.00000
     24     -19.5465      2.00000
     25     -19.5065      2.00000
     26     -19.5011      2.00000
     27     -19.4691      2.00000
     28     -19.4641      2.00000
     29     -14.4667      2.00000
     30     -14.4648      2.00000
     31     -14.4644      2.00000
     32     -14.4629      2.00000
     33      -9.8345      2.00000
     34      -9.8009      2.00000
     35      -9.7434      2.00000
     36      -9.7155      2.00000
     37      -9.6357      2.00000
     38      -9.6261      2.00000
     39      -9.5836      2.00000
     40      -9.5575      2.00000
     41      -9.3841      2.00000
     42      -9.2959      2.00000
     43      -9.2649      2.00000
     44      -9.2203      2.00000
     45      -8.7180      2.00000
     46      -8.7069      2.00000
     47      -8.5844      2.00000
     48      -8.5755      2.00000
     49      -8.4124      2.00000
     50      -8.3603      2.00000
     51      -8.3030      2.00000
     52      -8.2773      2.00000
     53      -8.2108      2.00000
     54      -8.1344      2.00000
     55      -8.1121      2.00000
     56      -7.9846      2.00000
     57      -7.5389      2.00000
     58      -7.5199      2.00000
     59      -7.4929      2.00000
     60      -7.4705      2.00000
     61      -7.3997      2.00000
     62      -7.3761      2.00000
     63      -7.3627      2.00000
     64      -7.3460      2.00000
     65      -7.0977      2.00000
     66      -7.0906      2.00000
     67      -7.0763      2.00000
     68      -7.0475      2.00000
     69      -6.7540      2.00000
     70      -6.6891      2.00000
     71      -6.6784      2.00000
     72      -6.6468      2.00000
     73      -6.5769      2.00000
     74      -6.5583      2.00000
     75      -6.4769      2.00000
     76      -6.4319      2.00000
     77      -6.3222      2.00000
     78      -6.3100      2.00000
     79      -6.2469      2.00000
     80      -6.2024      2.00000
     81      -5.9903      2.00000
     82      -5.9287      2.00000
     83      -5.8121      2.00000
     84      -5.7815      2.00000
     85      -5.6427      2.00000
     86      -5.6152      2.00000
     87      -5.5745      2.00000
     88      -5.5401      2.00000
     89      -5.5062      2.00000
     90      -5.4864      2.00000
     91      -5.4174      2.00000
     92      -5.3661      2.00000
     93      -5.2246      2.00000
     94      -5.1648      2.00000
     95      -5.1197      2.00000
     96      -5.1054      2.00000
     97      -4.8892      2.00000
     98      -4.8314      2.00000
     99      -4.7767      2.00000
    100      -4.7396      2.00000
    101      -4.6984      2.00000
    102      -4.6704      2.00000
    103      -4.6263      2.00000
    104      -4.6146      2.00000
    105      -4.5851      2.00000
    106      -4.5152      2.00000
    107      -4.4641      2.00000
    108      -4.4273      2.00000
    109      -4.2672      2.00000
    110      -4.2493      2.00000
    111      -4.2417      2.00000
    112      -4.2178      2.00000
    113      -4.1160      2.00000
    114      -4.0412      2.00000
    115      -4.0120      2.00000
    116      -3.8829      2.00000
    117      -3.3346      2.00000
    118      -3.1315      2.00000
    119      -2.9363      2.00000
    120      -2.8816      2.00000
    121      -2.8050      2.00000
    122      -2.7653      2.00000
    123      -2.6224      2.00000
    124      -2.5350      2.00000
    125      -2.4797      2.00000
    126      -2.4248      2.00000
    127      -2.3689      2.00000
    128      -2.3312      2.00000
    129      -2.2986      2.00000
    130      -2.2735      2.00000
    131      -2.2430      2.00000
    132      -2.2131      2.00000
    133      -2.1738      2.00000
    134      -2.1131      2.00000
    135      -2.0780      2.00000
    136      -2.0475      2.00000
    137      -2.0138      2.00000
    138      -1.9919      2.00000
    139      -1.9601      2.00000
    140      -1.9251      2.00000
    141      -1.8610      2.00000
    142      -1.8009      2.00000
    143      -1.7551      2.00000
    144      -1.7387      2.00000
    145      -1.4829      2.00000
    146      -1.4481      2.00000
    147      -1.3476      2.00000
    148      -1.2886      2.00000
    149      -1.2345      2.00000
    150      -1.1677      2.00000
    151      -1.1348      2.00000
    152      -1.1050      2.00000
    153      -0.9564      2.00088
    154      -0.8924      2.01285
    155      -0.8325      2.05818
    156      -0.7750      2.01985
    157       3.5997      0.00000
    158       3.6435      0.00000
    159       3.7079      0.00000
    160       3.7643      0.00000
    161       3.8314      0.00000
    162       3.8801      0.00000
    163       3.9054      0.00000
    164       3.9489      0.00000
    165       4.1337      0.00000
    166       4.2159      0.00000
    167       4.2620      0.00000
    168       4.3320      0.00000
    169       5.0676      0.00000
    170       5.4345      0.00000
    171       5.5034      0.00000
    172       5.7115      0.00000
    173       5.8465      0.00000
    174       5.9906      0.00000
    175       6.0463      0.00000
    176       6.1665      0.00000
    177       6.3454      0.00000
    178       6.3952      0.00000
    179       6.4606      0.00000
    180       6.6024      0.00000
    181       7.0554      0.00000
    182       7.1067      0.00000
    183       7.2670      0.00000
    184       7.3396      0.00000
    185       7.6648      0.00000
    186       7.7622      0.00000
    187       7.8526      0.00000
    188       7.9499      0.00000
    189       8.0349      0.00000
    190       8.0685      0.00000
    191       8.1396      0.00000
    192       8.2205      0.00000
    193       8.3415      0.00000
    194       8.3685      0.00000
    195       8.4278      0.00000
    196       8.4784      0.00000
    197       8.6120      0.00000
    198       8.6646      0.00000
    199       8.8262      0.00000
    200       8.9428      0.00000
    201       9.0520      0.00000
    202       9.1142      0.00000
    203       9.1675      0.00000
    204       9.2761      0.00000
    205       9.3037      0.00000
    206       9.4116      0.00000
    207       9.5109      0.00000
    208       9.5714      0.00000
    209       9.6618      0.00000
    210       9.7463      0.00000
    211       9.8136      0.00000
    212       9.8997      0.00000
    213       9.9860      0.00000
    214      10.0333      0.00000
    215      10.1079      0.00000
    216      10.1507      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0281      2.00000
      2     -22.0003      2.00000
      3     -21.9737      2.00000
      4     -21.9561      2.00000
      5     -21.8806      2.00000
      6     -21.8775      2.00000
      7     -21.8425      2.00000
      8     -21.8361      2.00000
      9     -21.8123      2.00000
     10     -21.8015      2.00000
     11     -21.7852      2.00000
     12     -21.7763      2.00000
     13     -20.0359      2.00000
     14     -20.0334      2.00000
     15     -20.0319      2.00000
     16     -20.0313      2.00000
     17     -19.7915      2.00000
     18     -19.7561      2.00000
     19     -19.7103      2.00000
     20     -19.6863      2.00000
     21     -19.6082      2.00000
     22     -19.6028      2.00000
     23     -19.5476      2.00000
     24     -19.5453      2.00000
     25     -19.5064      2.00000
     26     -19.5009      2.00000
     27     -19.4690      2.00000
     28     -19.4646      2.00000
     29     -14.4667      2.00000
     30     -14.4649      2.00000
     31     -14.4643      2.00000
     32     -14.4629      2.00000
     33      -9.8343      2.00000
     34      -9.7990      2.00000
     35      -9.7477      2.00000
     36      -9.7125      2.00000
     37      -9.6374      2.00000
     38      -9.6266      2.00000
     39      -9.5832      2.00000
     40      -9.5567      2.00000
     41      -9.3830      2.00000
     42      -9.2985      2.00000
     43      -9.2629      2.00000
     44      -9.2207      2.00000
     45      -8.7189      2.00000
     46      -8.7063      2.00000
     47      -8.5838      2.00000
     48      -8.5761      2.00000
     49      -8.4106      2.00000
     50      -8.3624      2.00000
     51      -8.3027      2.00000
     52      -8.2772      2.00000
     53      -8.2095      2.00000
     54      -8.1308      2.00000
     55      -8.1139      2.00000
     56      -7.9874      2.00000
     57      -7.5393      2.00000
     58      -7.5198      2.00000
     59      -7.4935      2.00000
     60      -7.4695      2.00000
     61      -7.3994      2.00000
     62      -7.3759      2.00000
     63      -7.3648      2.00000
     64      -7.3446      2.00000
     65      -7.0985      2.00000
     66      -7.0908      2.00000
     67      -7.0754      2.00000
     68      -7.0475      2.00000
     69      -6.7551      2.00000
     70      -6.6912      2.00000
     71      -6.6791      2.00000
     72      -6.6478      2.00000
     73      -6.5748      2.00000
     74      -6.5552      2.00000
     75      -6.4771      2.00000
     76      -6.4299      2.00000
     77      -6.3237      2.00000
     78      -6.3094      2.00000
     79      -6.2458      2.00000
     80      -6.2044      2.00000
     81      -5.9913      2.00000
     82      -5.9274      2.00000
     83      -5.8149      2.00000
     84      -5.7790      2.00000
     85      -5.6441      2.00000
     86      -5.6106      2.00000
     87      -5.5762      2.00000
     88      -5.5438      2.00000
     89      -5.5047      2.00000
     90      -5.4854      2.00000
     91      -5.4178      2.00000
     92      -5.3658      2.00000
     93      -5.2246      2.00000
     94      -5.1648      2.00000
     95      -5.1199      2.00000
     96      -5.1053      2.00000
     97      -4.8892      2.00000
     98      -4.8309      2.00000
     99      -4.7777      2.00000
    100      -4.7396      2.00000
    101      -4.6976      2.00000
    102      -4.6706      2.00000
    103      -4.6266      2.00000
    104      -4.6141      2.00000
    105      -4.5846      2.00000
    106      -4.5156      2.00000
    107      -4.4639      2.00000
    108      -4.4277      2.00000
    109      -4.2670      2.00000
    110      -4.2494      2.00000
    111      -4.2422      2.00000
    112      -4.2175      2.00000
    113      -4.1158      2.00000
    114      -4.0419      2.00000
    115      -4.0120      2.00000
    116      -3.8820      2.00000
    117      -3.3350      2.00000
    118      -3.1326      2.00000
    119      -2.9325      2.00000
    120      -2.8782      2.00000
    121      -2.8057      2.00000
    122      -2.7659      2.00000
    123      -2.6235      2.00000
    124      -2.5385      2.00000
    125      -2.4783      2.00000
    126      -2.4249      2.00000
    127      -2.3672      2.00000
    128      -2.3342      2.00000
    129      -2.2985      2.00000
    130      -2.2735      2.00000
    131      -2.2447      2.00000
    132      -2.2128      2.00000
    133      -2.1751      2.00000
    134      -2.1127      2.00000
    135      -2.0789      2.00000
    136      -2.0490      2.00000
    137      -2.0134      2.00000
    138      -1.9907      2.00000
    139      -1.9621      2.00000
    140      -1.9280      2.00000
    141      -1.8615      2.00000
    142      -1.7981      2.00000
    143      -1.7519      2.00000
    144      -1.7378      2.00000
    145      -1.4811      2.00000
    146      -1.4488      2.00000
    147      -1.3465      2.00000
    148      -1.2883      2.00000
    149      -1.2331      2.00000
    150      -1.1692      2.00000
    151      -1.1345      2.00000
    152      -1.1052      2.00000
    153      -0.9564      2.00088
    154      -0.8931      2.01257
    155      -0.8311      2.05937
    156      -0.7769      2.02641
    157       3.5991      0.00000
    158       3.6460      0.00000
    159       3.7041      0.00000
    160       3.7685      0.00000
    161       3.8267      0.00000
    162       3.8753      0.00000
    163       3.9130      0.00000
    164       3.9503      0.00000
    165       4.1322      0.00000
    166       4.2147      0.00000
    167       4.2639      0.00000
    168       4.3311      0.00000
    169       5.0669      0.00000
    170       5.4355      0.00000
    171       5.5032      0.00000
    172       5.7126      0.00000
    173       5.8470      0.00000
    174       5.9901      0.00000
    175       6.0458      0.00000
    176       6.1654      0.00000
    177       6.3443      0.00000
    178       6.3967      0.00000
    179       6.4604      0.00000
    180       6.6027      0.00000
    181       7.0552      0.00000
    182       7.1064      0.00000
    183       7.2674      0.00000
    184       7.3390      0.00000
    185       7.6647      0.00000
    186       7.7624      0.00000
    187       7.8520      0.00000
    188       7.9509      0.00000
    189       8.0365      0.00000
    190       8.0684      0.00000
    191       8.1402      0.00000
    192       8.2192      0.00000
    193       8.3407      0.00000
    194       8.3691      0.00000
    195       8.4283      0.00000
    196       8.4788      0.00000
    197       8.6118      0.00000
    198       8.6642      0.00000
    199       8.8268      0.00000
    200       8.9425      0.00000
    201       9.0509      0.00000
    202       9.1144      0.00000
    203       9.1688      0.00000
    204       9.2759      0.00000
    205       9.3037      0.00000
    206       9.4123      0.00000
    207       9.5095      0.00000
    208       9.5709      0.00000
    209       9.6606      0.00000
    210       9.7456      0.00000
    211       9.8146      0.00000
    212       9.8998      0.00000
    213       9.9862      0.00000
    214      10.0328      0.00000
    215      10.1082      0.00000
    216      10.1513      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.379  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.624   0.022   0.094
  0.037  -0.046  -0.017  -9.408  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.482
 -0.127   0.162  11.624   0.022   0.094 -14.097  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.914  -0.054
 -0.039   0.049   0.094   0.040  11.482  -0.126  -0.054 -13.906
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.566   0.000   5.137
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.562   0.000   5.132
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.561   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.710   0.000   2.584
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.624   0.043   0.000   0.667
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.940 131.272  39.663 249.875

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.77
    STRESS:  cpu time    7.52: real time    7.52
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3833.71084 -2964.31448 -3820.42769    -1.08737     0.26353     0.25522
  Hartree  3196.73447  3661.31479  3274.96798    -0.10496    -0.00541    -0.05646
  E(xc)   -1437.41510 -1435.01608 -1436.89454    -0.00085     0.00007    -0.00019
  Local   -3196.17721 -4500.93961 -3308.33676     0.87334    -0.17157    -0.09320
  n-local  -948.41164  -979.45916  -965.27317     0.01098     0.00484     0.00298
  augment   313.68881   319.29651   317.88273     0.01011    -0.00419    -0.00577
  Kinetic  5261.13766  5254.22980  5293.65504     0.16131    -0.08874    -0.09554
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.03990     0.30551     0.76732    -0.13744    -0.00147     0.00704
  in kB       2.18035     0.64056     1.60883    -0.28818    -0.00309     0.01476
  external pressure =        1.48 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.911E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.148E-03 -.413E-03 -.394E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.320E-03 -.141E-03 0.377E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.248E-03 0.615E-04 -.360E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.631E-03 0.877E-04 0.411E-02
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.744E+01 -.117E+02   -.211E-03 0.248E-03 -.360E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.345E-05 -.518E-03 0.387E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.462E-03 0.307E-03 -.372E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.170E-03 0.510E-03 0.422E-02
   -.766E+02 -.886E+02 0.125E+03   0.113E+03 0.763E+02 -.144E+03   -.366E+02 0.122E+02 0.192E+02   -.195E-03 -.418E-03 -.436E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.392E-03 -.723E-04 0.457E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.585E-03 -.261E-03 -.500E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.394E-05 0.293E-03 0.464E-02
   -.636E+02 -.761E+02 0.127E+03   0.464E+02 0.109E+03 -.146E+03   0.172E+02 -.329E+02 0.191E+02   -.377E-03 -.933E-03 -.486E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.305E-03 0.303E-03 0.439E-02
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.392E-03 -.231E-04 -.500E-02
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.178E-03 -.115E-03 0.484E-02
   -.819E+02 -.160E+03 -.480E+01   0.912E+02 0.183E+03 -.287E+02   -.930E+01 -.228E+02 0.335E+02   0.673E-03 -.837E-03 -.105E-02
   0.819E+02 0.160E+03 -.481E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.138E-04 -.581E-03 0.178E-02
   -.821E+02 0.160E+03 -.480E+01   0.914E+02 -.183E+03 -.287E+02   -.932E+01 0.228E+02 0.335E+02   -.119E-02 0.458E-03 -.133E-02
   0.820E+02 -.160E+03 -.482E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.219E-03 0.458E-03 0.164E-02
   0.997E+01 -.161E+03 0.419E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.338E+02   0.538E-03 -.431E-03 0.385E-02
   -.998E+01 0.161E+03 0.411E+01   0.198E+02 -.185E+03 0.297E+02   -.984E+01 0.245E+02 -.339E+02   0.387E-03 -.665E-03 -.402E-02
   0.994E+01 0.161E+03 0.417E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   -.223E-03 0.359E-03 0.353E-02
   -.993E+01 -.161E+03 0.411E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   -.244E-03 0.531E-03 -.399E-02
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.449E+02   -.439E+01 0.493E+01 0.395E+01   -.237E-03 0.289E-03 -.257E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.494E+01 0.395E+01   -.105E-03 0.146E-03 0.258E-02
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.295E-03 -.259E-03 -.241E-02
   0.588E+02 0.811E+02 0.411E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.494E+01 0.395E+01   0.715E-04 -.134E-03 0.288E-02
   0.432E+02 0.397E+02 -.911E+02   -.463E+02 -.433E+02 0.977E+02   0.298E+01 0.340E+01 -.620E+01   -.379E-03 -.509E-03 -.668E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.984E+02   -.300E+01 -.343E+01 -.637E+01   0.490E-04 0.785E-04 0.304E-02
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.195E-04 -.153E-03 -.345E-02
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.984E+02   -.300E+01 0.343E+01 -.637E+01   0.892E-04 -.401E-05 0.321E-02
   -.271E+02 0.110E+03 -.465E+01   0.273E+02 -.118E+03 0.450E+01   -.289E+00 0.777E+01 0.151E+00   0.362E-03 -.695E-04 0.111E-02
   0.271E+02 -.110E+03 -.466E+01   -.273E+02 0.118E+03 0.452E+01   0.289E+00 -.777E+01 0.151E+00   -.172E-04 0.936E-05 -.971E-03
   -.271E+02 -.110E+03 -.466E+01   0.274E+02 0.118E+03 0.450E+01   -.289E+00 -.777E+01 0.152E+00   -.627E-03 0.397E-04 0.133E-02
   0.271E+02 0.110E+03 -.467E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   -.103E-03 0.415E-05 -.894E-03
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.316E+01 0.372E+01 0.292E+01   0.765E-04 0.959E-04 -.897E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.663E-06 0.144E-04 0.823E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.702E-04 0.374E-06 -.798E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.224E-04 -.306E-04 0.867E-03
   0.199E+02 0.206E+02 -.457E+02   -.220E+02 -.229E+02 0.501E+02   0.217E+01 0.241E+01 -.460E+01   -.272E-03 -.330E-03 -.872E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.114E-05 0.185E-04 0.661E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.311E-04 -.413E-06 -.726E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.504E+02   -.222E+01 0.247E+01 -.466E+01   0.489E-04 -.305E-04 0.687E-03
   -.709E+01 0.548E+02 -.741E+00   0.740E+01 -.604E+02 0.642E+00   -.312E+00 0.569E+01 0.947E-01   0.947E-04 -.267E-04 0.262E-03
   0.708E+01 -.547E+02 -.731E+00   -.739E+01 0.604E+02 0.633E+00   0.312E+00 -.569E+01 0.947E-01   -.669E-04 0.242E-04 -.256E-03
   -.710E+01 -.548E+02 -.740E+00   0.741E+01 0.604E+02 0.642E+00   -.312E+00 -.569E+01 0.948E-01   -.138E-03 0.156E-04 0.293E-03
   0.710E+01 0.548E+02 -.742E+00   -.741E+01 -.604E+02 0.644E+00   0.312E+00 0.569E+01 0.946E-01   0.348E-05 -.238E-04 -.226E-03
   -.117E+02 -.278E+02 0.234E+02   0.123E+02 0.338E+02 -.260E+02   -.510E+00 -.593E+01 0.258E+01   -.243E-03 -.145E-03 0.967E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.467E-05 0.451E-06 0.788E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.251E-03 0.286E-04 -.717E-05
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.541E-04 -.646E-04 0.951E-04
   0.360E+01 0.243E+02 0.305E+02   -.287E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.105E-03 -.673E-04 -.104E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.243E-04 -.848E-05 0.198E-03
   0.361E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.205E-03 0.999E-04 -.208E-03
   -.361E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.875E-05 0.282E-04 0.269E-03
   -.389E+02 0.798E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.578E-04 -.104E-03 0.559E-03
   0.389E+02 -.799E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.123E-04 -.102E-04 -.400E-03
   -.389E+02 -.799E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.126E-03 0.712E-04 0.466E-03
   0.389E+02 0.770E+00 -.190E+02   -.436E+02 -.176E+01 0.236E+02   0.472E+01 0.993E+00 -.457E+01   0.125E-03 -.278E-04 -.636E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.791E-04 -.557E-04 0.597E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.522E-04 0.389E-04 -.671E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.931E-04 -.266E-05 0.772E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.250E-04 -.462E-04 -.629E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.490E-04 -.588E-04 0.646E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.194E-04 0.185E-04 -.754E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.434E+00 -.528E+01 -.467E+01   0.662E-04 0.140E-03 0.748E-03
   -.157E+02 0.323E+02 -.305E+02   0.153E+02 -.375E+02 0.352E+02   0.434E+00 0.528E+01 -.467E+01   0.502E-04 0.152E-03 -.753E-03
   -.511E+02 0.329E+00 0.464E+02   0.561E+02 0.136E+00 -.493E+02   -.495E+01 -.469E+00 0.294E+01   -.695E-03 -.398E-03 0.109E-02
   0.511E+02 -.338E+00 0.464E+02   -.561E+02 -.123E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.708E-04 -.383E-04 -.578E-03
   -.511E+02 -.323E+00 0.464E+02   0.560E+02 -.139E+00 -.493E+02   -.494E+01 0.466E+00 0.294E+01   0.895E-03 0.349E-03 0.739E-03
   0.511E+02 0.288E+00 0.464E+02   -.560E+02 0.175E+00 -.494E+02   0.495E+01 -.469E+00 0.294E+01   0.105E-03 0.230E-04 -.795E-03
   0.140E+03 0.201E+02 0.405E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.170E-03 -.269E-03 0.185E-02
   -.140E+03 -.201E+02 0.405E+01   0.168E+03 0.250E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.294E-03 0.161E-03 -.207E-02
   0.140E+03 -.201E+02 0.409E+01   -.168E+03 0.250E+02 -.197E+02   0.275E+02 -.497E+01 0.156E+02   0.928E-03 0.452E-03 0.252E-02
   -.140E+03 0.201E+02 0.405E+01   0.168E+03 -.250E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.148E-03 0.906E-04 -.199E-02
   -.309E+02 0.547E+01 -.129E+01   0.303E+02 -.565E+01 0.120E+01   0.637E+00 0.173E+00 0.983E-01   0.925E-03 -.155E-02 -.946E-02
   0.310E+02 -.554E+01 -.103E+01   -.303E+02 0.569E+01 0.895E+00   -.642E+00 -.145E+00 0.117E+00   -.398E-04 0.118E-05 0.103E-01
   -.311E+02 -.551E+01 -.128E+01   0.304E+02 0.566E+01 0.120E+01   0.672E+00 -.148E+00 0.957E-01   -.264E-02 -.656E-03 -.958E-02
   0.310E+02 0.555E+01 -.105E+01   -.304E+02 -.569E+01 0.918E+00   -.641E+00 0.146E+00 0.118E+00   -.129E-03 0.201E-03 0.101E-01
 -----------------------------------------------------------------------------------------------
   0.109E+00 0.173E+00 -.866E+02   -.217E-12 -.245E-12 0.125E-12   -.107E+00 -.170E+00 0.864E+02   -.117E-02 -.427E-02 0.251E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.007476     -0.003731      0.001548
      5.85174      4.41008      7.77832         0.008357     -0.001167      0.003131
      7.23227      0.58482      2.05292        -0.008152     -0.000273      0.002396
      1.49040      7.06570      7.77832         0.008668      0.000941      0.002585
      1.17849      1.78907      2.03720        -0.003888      0.003800      0.001502
      7.54419      5.86146      7.76259         0.001940     -0.006548      0.002810
      5.53982      2.03619      2.03720        -0.001814     -0.006217      0.002855
      3.18285      5.61433      7.76259         0.002559      0.006532      0.002235
      3.88750      5.58035      0.47905         0.123515     -0.031206     -0.119874
      4.83517      2.07017      6.20445         0.001337     -0.001065     -0.000899
      8.24884      5.89543      0.47905        -0.001135     -0.000611     -0.001143
      0.47384      1.75509      6.20445         0.001784      0.001384     -0.001736
      2.19921      7.04183      0.44383        -0.043980      0.116533     -0.125250
      6.52346      0.60869      6.16923        -0.002968      0.000323     -0.000535
      6.56055      4.43396      0.44383         0.001138      0.000102     -0.000381
      2.16213      3.21657      6.16923        -0.002902     -0.000211     -0.001199
      4.95944      4.93485      3.06032         0.002130     -0.004843     -0.006218
      3.76324      2.71567      8.78572        -0.001977      0.004223     -0.006985
      0.59810      6.54093      3.06032         0.000222      0.006514     -0.005045
      8.12457      1.10959      8.78572        -0.002012     -0.004472     -0.006470
      4.40000      4.87738      5.22096         0.000016     -0.006087      0.003359
      4.32268      2.77314     10.94636        -0.000021      0.007327      0.002593
      0.03866      6.59841      5.22096        -0.000648      0.005540      0.005584
      8.68401      1.05212     10.94636         0.000654     -0.006823      0.002067
      2.37244      2.12406      1.73943         0.017663     -0.013582     -0.013984
      6.35023      5.52646      7.46483        -0.014890      0.017355     -0.014473
      6.73378      1.70120      1.73943         0.013867      0.015418     -0.013084
      1.98889      5.94933      7.46483        -0.015523     -0.017017     -0.014983
      2.81168      6.04831      0.94406        -0.131322     -0.145401      0.405126
      5.91099      1.60222      6.67695         0.005704      0.007814      0.013644
      7.17302      5.42748      0.95156        -0.004364      0.008156      0.013316
      1.54966      2.22304      6.67695         0.005819     -0.007881      0.013995
      4.70718      4.30298      4.13649        -0.000955      0.014307      0.003003
      4.01549      3.34754      9.86189         0.000819     -0.014850      0.005310
      0.34584      7.17281      4.13649         0.000065     -0.014043      0.001597
      8.37683      0.47772      9.86189         0.000955      0.014329      0.005492
      2.98832      1.39735      1.17067        -0.000820      0.002313      0.000741
      5.73435      6.25318      6.89606         0.000960     -0.002268      0.001035
      7.34966      2.42791      1.17067        -0.000941     -0.002134      0.001065
      1.37301      5.22261      6.89606         0.001025      0.002328      0.001001
      2.37727      5.57205      1.85315         0.048904      0.055504     -0.148223
      6.34540      2.07847      7.57855        -0.000292     -0.001139     -0.000529
      6.73861      5.90374      1.85315         0.000432     -0.001065     -0.000516
      1.98406      1.74679      7.57855        -0.000311      0.001141     -0.000581
      4.76269      3.19589      4.11436        -0.000321      0.001029     -0.001377
      3.95998      4.45464      9.83976         0.000590     -0.001183     -0.001512
      0.40136      0.62937      4.11436        -0.000089     -0.000883     -0.001158
      8.32132      7.02115      9.83976         0.000151      0.000903     -0.001228
      0.71609      4.85159      3.46300         0.000564      0.002822     -0.000002
      8.00658      2.79893      9.18840         0.000781     -0.002270      0.001405
      5.07743      6.62420      3.46300        -0.001250     -0.002346      0.001142
      3.64524      1.02633      9.18840         0.000456      0.002773      0.001371
      0.74117      3.15247      3.13074        -0.002641      0.008100      0.007702
      7.98150      4.49805      8.85614         0.002946     -0.007920      0.008124
      5.10251      0.67279      3.13074        -0.002836     -0.007542      0.007628
      3.62016      6.97773      8.85614         0.003053      0.007753      0.007449
      1.38574      3.72703      4.60455        -0.003061      0.003021     -0.007800
      7.33694      3.92350     10.32994         0.002742     -0.002701     -0.006883
      5.74708      0.09823      4.60455        -0.002966     -0.002898     -0.007675
      2.97560      7.55229     10.32994         0.000685      0.006111     -0.007849
      7.95018      4.68042      4.99747         0.003624     -0.003773     -0.001691
      0.77249      2.97011     10.72287        -0.003644      0.004124     -0.001354
      3.58884      6.79537      4.99747         0.003517      0.004055     -0.001952
      5.13383      0.85515     10.72287        -0.003392     -0.003530     -0.001668
      8.13240      3.03149      5.17369        -0.000916      0.006978     -0.004068
      0.59027      4.61903     10.89909        -0.000029     -0.007377     -0.003159
      3.77106      0.79377      5.17369        -0.000530     -0.007326     -0.004048
      4.95161      6.85675     10.89909         0.001868      0.005955     -0.004215
      0.63090      3.88174      3.88237         0.009403     -0.005343     -0.001204
      8.09177      3.76879      9.60776        -0.009271      0.005564     -0.001607
      4.99224      7.59405      3.88237         0.009379      0.005245     -0.001224
      3.73043      0.05648      9.60776        -0.007876     -0.005823     -0.002695
      8.04581      3.79255      4.47702        -0.010579     -0.004559      0.003683
      0.67686      3.85797     10.20242         0.011101      0.004349      0.003183
      3.68447      0.03271      4.47702        -0.010735      0.004881      0.004544
      5.03820      7.61781     10.20242         0.011219     -0.003218      0.002744
      4.72373      3.82033      1.26521        -0.000231     -0.002444      0.001701
      3.99894      3.83020      6.99060        -0.000549     -0.000637     -0.002216
      0.36239      0.00493      1.26521        -0.002651     -0.001604      0.002460
      8.36028      7.64559      6.99060        -0.000654      0.000470     -0.002437
 -----------------------------------------------------------------------------------
    total drift:                                0.000681     -0.000861     -0.155863


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62036076 eV

  energy  without entropy=     -482.63774417  energy(sigma->0) =     -482.62615523

 d Force =-0.1528368E-03[-0.608E-02, 0.577E-02]  d Energy =-0.1529135E-03 0.767E-07
 d Force =-0.1476699E+01[-0.147E+01,-0.149E+01]  d Ewald  =-0.1476895E+01 0.196E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  30/ 66
  Displacement:        2/  2
  Total:              60/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.91: real time    0.91
     LOOP+:  cpu time   47.80: real time   50.50


----------------------------------------- Iteration   62(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.77: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.86: real time    4.87

 eigenvalue-minimisations  :  3912
 total energy-change (2. order) :-0.8509115E-03  (-0.2308472E-01)
 number of electron     312.0020652 magnetization 
 augmentation part       51.5868112 magnetization 

 Broyden mixing:
  rms(total) = 0.11792E-01    rms(broyden)= 0.11756E-01
  rms(prec ) = 0.13085E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.31951363
  -Hartree energ DENC   =    -10132.36256110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33751889
  PAW double counting   =     28146.15103518   -28907.29195291
  entropy T*S    EENTRO =         0.01724366
  eigenvalues    EBANDS =     -2544.54218055
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62121198 eV

  energy without entropy =     -482.63845564  energy(sigma->0) =     -482.62695987


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.64: real time    5.64
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.72: real time    5.74

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) :-0.1216395E-03  (-0.2321494E-03)
 number of electron     312.0020651 magnetization 
 augmentation part       51.5864225 magnetization 

 Broyden mixing:
  rms(total) = 0.73579E-02    rms(broyden)= 0.73555E-02
  rms(prec ) = 0.80677E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6374
  1.6374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.31951363
  -Hartree energ DENC   =    -10132.32492748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33422607
  PAW double counting   =     28145.11310997   -28906.26085113
  entropy T*S    EENTRO =         0.01723652
  eigenvalues    EBANDS =     -2544.56981241
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62133362 eV

  energy without entropy =     -482.63857014  energy(sigma->0) =     -482.62707913


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.70: real time    5.71
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.78: real time    5.79

 eigenvalue-minimisations  :  4848
 total energy-change (2. order) : 0.1792971E-04  (-0.1772495E-04)
 number of electron     312.0020651 magnetization 
 augmentation part       51.5869030 magnetization 

 Broyden mixing:
  rms(total) = 0.28239E-02    rms(broyden)= 0.28228E-02
  rms(prec ) = 0.31927E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5270
  0.8437  2.2103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.31951363
  -Hartree energ DENC   =    -10132.28009308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33079254
  PAW double counting   =     28143.04079543   -28904.18359604
  entropy T*S    EENTRO =         0.01724288
  eigenvalues    EBANDS =     -2544.61614227
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62131569 eV

  energy without entropy =     -482.63855857  energy(sigma->0) =     -482.62706332


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.42: real time    6.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.49: real time    6.51

 eigenvalue-minimisations  :  5592
 total energy-change (2. order) : 0.1597473E-05  (-0.3074282E-05)
 number of electron     312.0020652 magnetization 
 augmentation part       51.5868534 magnetization 

 Broyden mixing:
  rms(total) = 0.94821E-03    rms(broyden)= 0.94796E-03
  rms(prec ) = 0.11362E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4490
  2.3375  1.0817  0.9279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.31951363
  -Hartree energ DENC   =    -10132.30951668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33224857
  PAW double counting   =     28141.99957176   -28903.13915800
  entropy T*S    EENTRO =         0.01723361
  eigenvalues    EBANDS =     -2544.59137819
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62131409 eV

  energy without entropy =     -482.63854770  energy(sigma->0) =     -482.62705863


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.79: real time    5.79
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.83: real time    5.84

 eigenvalue-minimisations  :  4824
 total energy-change (2. order) : 0.2036322E-06  (-0.9827740E-06)
 number of electron     312.0020652 magnetization 
 augmentation part       51.5868534 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.31951363
  -Hartree energ DENC   =    -10132.33299653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33343881
  PAW double counting   =     28141.66674479   -28902.80706987
  entropy T*S    EENTRO =         0.01722624
  eigenvalues    EBANDS =     -2544.56834216
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62131389 eV

  energy without entropy =     -482.63854013  energy(sigma->0) =     -482.62705597


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8694
   2-  1s   -505.8679
   3-  1s   -505.8695
   4-  1s   -505.8691
   5-  1s   -506.0269
   6-  1s   -506.0264
   7-  1s   -506.0276
   8-  1s   -506.0264
   9-  1s   -506.0325
  10-  1s   -506.0308
  11-  1s   -506.0324
  12-  1s   -506.0319
  13-  1s   -506.1465
  14-  1s   -506.1463
  15-  1s   -506.1478
  16-  1s   -506.1462
  17-  1s   -505.9829
  18-  1s   -505.9742
  19-  1s   -505.9740
  20-  1s   -505.9743
  21-  1s   -505.9060
  22-  1s   -505.9169
  23-  1s   -505.9164
  24-  1s   -505.9165
  25-  1s   -267.2574
  26-  1s   -267.2561
  27-  1s   -267.2576
  28-  1s   -267.2569
  29-  1s   -267.3751
  30-  1s   -267.3736
  31-  1s   -267.3748
  32-  1s   -267.3737
  33-  1s   -267.2753
  34-  1s   -267.2754
  35-  1s   -267.2750
  36-  1s   -267.2753
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3146
  70-  1s   -378.3146
  71-  1s   -378.3153
  72-  1s   -378.3147
  73-  1s   -376.6158
  74-  1s   -376.6143
  75-  1s   -376.6126
  76-  1s   -376.6146
  77-  1s  -9518.5451  2s  -1151.9892  2p   -997.6394  3s   -123.5738  3p    -77.7712
     
  78-  1s  -9518.5412  2s  -1151.9853  2p   -997.6356  3s   -123.5694  3p    -77.7668
     
  79-  1s  -9518.5424  2s  -1151.9865  2p   -997.6367  3s   -123.5711  3p    -77.7685
     
  80-  1s  -9518.5440  2s  -1151.9880  2p   -997.6383  3s   -123.5722  3p    -77.7695
     

 E-fermi :  -0.6833     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0695      2.00000
      2     -22.0260      2.00000
      3     -21.9419      2.00000
      4     -21.9397      2.00000
      5     -21.8683      2.00000
      6     -21.8674      2.00000
      7     -21.8347      2.00000
      8     -21.8225      2.00000
      9     -21.8081      2.00000
     10     -21.7899      2.00000
     11     -21.7841      2.00000
     12     -21.7669      2.00000
     13     -20.0417      2.00000
     14     -20.0346      2.00000
     15     -20.0319      2.00000
     16     -20.0310      2.00000
     17     -19.8456      2.00000
     18     -19.7950      2.00000
     19     -19.6586      2.00000
     20     -19.6541      2.00000
     21     -19.5992      2.00000
     22     -19.5808      2.00000
     23     -19.5554      2.00000
     24     -19.5416      2.00000
     25     -19.5175      2.00000
     26     -19.4677      2.00000
     27     -19.4672      2.00000
     28     -19.4648      2.00000
     29     -14.4696      2.00000
     30     -14.4685      2.00000
     31     -14.4619      2.00000
     32     -14.4610      2.00000
     33      -9.9374      2.00000
     34      -9.8832      2.00000
     35      -9.8641      2.00000
     36      -9.8056      2.00000
     37      -9.7415      2.00000
     38      -9.6711      2.00000
     39      -9.5968      2.00000
     40      -9.5916      2.00000
     41      -9.2701      2.00000
     42      -9.1523      2.00000
     43      -9.1303      2.00000
     44      -9.0392      2.00000
     45      -8.5984      2.00000
     46      -8.5970      2.00000
     47      -8.5920      2.00000
     48      -8.5710      2.00000
     49      -8.5230      2.00000
     50      -8.5217      2.00000
     51      -8.2621      2.00000
     52      -8.2453      2.00000
     53      -8.2319      2.00000
     54      -8.2249      2.00000
     55      -7.8151      2.00000
     56      -7.6448      2.00000
     57      -7.6278      2.00000
     58      -7.6090      2.00000
     59      -7.5383      2.00000
     60      -7.4425      2.00000
     61      -7.4295      2.00000
     62      -7.4197      2.00000
     63      -7.3518      2.00000
     64      -7.3359      2.00000
     65      -7.1529      2.00000
     66      -7.1368      2.00000
     67      -7.1296      2.00000
     68      -7.0486      2.00000
     69      -6.8059      2.00000
     70      -6.7699      2.00000
     71      -6.7393      2.00000
     72      -6.7292      2.00000
     73      -6.6529      2.00000
     74      -6.5498      2.00000
     75      -6.4862      2.00000
     76      -6.3981      2.00000
     77      -6.2657      2.00000
     78      -6.2069      2.00000
     79      -6.1098      2.00000
     80      -6.0825      2.00000
     81      -6.0535      2.00000
     82      -5.9077      2.00000
     83      -5.7570      2.00000
     84      -5.7152      2.00000
     85      -5.6809      2.00000
     86      -5.5973      2.00000
     87      -5.5756      2.00000
     88      -5.5554      2.00000
     89      -5.4953      2.00000
     90      -5.4482      2.00000
     91      -5.4180      2.00000
     92      -5.4023      2.00000
     93      -5.3014      2.00000
     94      -5.2338      2.00000
     95      -5.1427      2.00000
     96      -5.0657      2.00000
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     98      -4.9594      2.00000
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    113      -4.0989      2.00000
    114      -3.8960      2.00000
    115      -3.7723      2.00000
    116      -3.7672      2.00000
    117      -3.7464      2.00000
    118      -3.3497      2.00000
    119      -2.9820      2.00000
    120      -2.8445      2.00000
    121      -2.8101      2.00000
    122      -2.7219      2.00000
    123      -2.6720      2.00000
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    125      -2.5901      2.00000
    126      -2.5049      2.00000
    127      -2.4766      2.00000
    128      -2.4441      2.00000
    129      -2.3611      2.00000
    130      -2.3132      2.00000
    131      -2.2931      2.00000
    132      -2.2889      2.00000
    133      -2.2023      2.00000
    134      -2.1673      2.00000
    135      -2.1078      2.00000
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    137      -2.0758      2.00000
    138      -2.0558      2.00000
    139      -1.8704      2.00000
    140      -1.8647      2.00000
    141      -1.8269      2.00000
    142      -1.6533      2.00000
    143      -1.6414      2.00000
    144      -1.6306      2.00000
    145      -1.3522      2.00000
    146      -1.3064      2.00000
    147      -1.3057      2.00000
    148      -1.2429      2.00000
    149      -1.2413      2.00000
    150      -1.2144      2.00000
    151      -1.1646      2.00000
    152      -1.0575      2.00000
    153      -1.0277      2.00001
    154      -0.8154      2.06837
    155      -0.7469      1.87137
    156      -0.6972      1.23309
    157       3.5918      0.00000
    158       3.6312      0.00000
    159       3.6925      0.00000
    160       3.7632      0.00000
    161       3.7825      0.00000
    162       3.8889      0.00000
    163       4.0245      0.00000
    164       4.0733      0.00000
    165       4.1127      0.00000
    166       4.1246      0.00000
    167       4.2109      0.00000
    168       4.3899      0.00000
    169       4.6200      0.00000
    170       5.1042      0.00000
    171       5.7017      0.00000
    172       5.8610      0.00000
    173       6.0728      0.00000
    174       6.1388      0.00000
    175       6.3186      0.00000
    176       6.3991      0.00000
    177       6.5797      0.00000
    178       6.5967      0.00000
    179       6.7147      0.00000
    180       6.7672      0.00000
    181       6.8693      0.00000
    182       7.1125      0.00000
    183       7.1319      0.00000
    184       7.4118      0.00000
    185       7.4695      0.00000
    186       7.6086      0.00000
    187       7.7293      0.00000
    188       7.7430      0.00000
    189       7.8674      0.00000
    190       7.9229      0.00000
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    192       8.2318      0.00000
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    194       8.2641      0.00000
    195       8.3175      0.00000
    196       8.4376      0.00000
    197       8.5588      0.00000
    198       8.7079      0.00000
    199       8.7358      0.00000
    200       8.7640      0.00000
    201       8.9243      0.00000
    202       9.0863      0.00000
    203       9.2597      0.00000
    204       9.2755      0.00000
    205       9.2802      0.00000
    206       9.3793      0.00000
    207       9.4436      0.00000
    208       9.5961      0.00000
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    210       9.7469      0.00000
    211       9.7597      0.00000
    212       9.9047      0.00000
    213       9.9980      0.00000
    214      10.1733      0.00000
    215      10.1803      0.00000
    216      10.1917      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0432      2.00000
      2     -22.0048      2.00000
      3     -21.9829      2.00000
      4     -21.9604      2.00000
      5     -21.8561      2.00000
      6     -21.8534      2.00000
      7     -21.8357      2.00000
      8     -21.8292      2.00000
      9     -21.8066      2.00000
     10     -21.7994      2.00000
     11     -21.7813      2.00000
     12     -21.7712      2.00000
     13     -20.0389      2.00000
     14     -20.0343      2.00000
     15     -20.0336      2.00000
     16     -20.0317      2.00000
     17     -19.8036      2.00000
     18     -19.7602      2.00000
     19     -19.7128      2.00000
     20     -19.6908      2.00000
     21     -19.5781      2.00000
     22     -19.5603      2.00000
     23     -19.5496      2.00000
     24     -19.5411      2.00000
     25     -19.5146      2.00000
     26     -19.4886      2.00000
     27     -19.4730      2.00000
     28     -19.4711      2.00000
     29     -14.4676      2.00000
     30     -14.4665      2.00000
     31     -14.4637      2.00000
     32     -14.4626      2.00000
     33      -9.9212      2.00000
     34      -9.8914      2.00000
     35      -9.8386      2.00000
     36      -9.8101      2.00000
     37      -9.7191      2.00000
     38      -9.6568      2.00000
     39      -9.6425      2.00000
     40      -9.6179      2.00000
     41      -9.2391      2.00000
     42      -9.1815      2.00000
     43      -9.0574      2.00000
     44      -9.0248      2.00000
     45      -8.6123      2.00000
     46      -8.6031      2.00000
     47      -8.5883      2.00000
     48      -8.5784      2.00000
     49      -8.4776      2.00000
     50      -8.4171      2.00000
     51      -8.3001      2.00000
     52      -8.2592      2.00000
     53      -8.2436      2.00000
     54      -8.1905      2.00000
     55      -8.1109      2.00000
     56      -7.9648      2.00000
     57      -7.5913      2.00000
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     59      -7.4520      2.00000
     60      -7.4183      2.00000
     61      -7.4180      2.00000
     62      -7.3911      2.00000
     63      -7.3866      2.00000
     64      -7.3546      2.00000
     65      -7.1430      2.00000
     66      -7.1299      2.00000
     67      -7.0801      2.00000
     68      -7.0574      2.00000
     69      -6.7838      2.00000
     70      -6.7299      2.00000
     71      -6.6844      2.00000
     72      -6.6361      2.00000
     73      -6.5889      2.00000
     74      -6.5633      2.00000
     75      -6.4226      2.00000
     76      -6.3952      2.00000
     77      -6.3063      2.00000
     78      -6.2466      2.00000
     79      -6.2121      2.00000
     80      -6.1385      2.00000
     81      -5.9827      2.00000
     82      -5.8484      2.00000
     83      -5.8422      2.00000
     84      -5.7270      2.00000
     85      -5.6897      2.00000
     86      -5.6156      2.00000
     87      -5.5821      2.00000
     88      -5.5565      2.00000
     89      -5.5081      2.00000
     90      -5.4913      2.00000
     91      -5.4288      2.00000
     92      -5.4170      2.00000
     93      -5.1949      2.00000
     94      -5.1609      2.00000
     95      -5.1480      2.00000
     96      -5.0744      2.00000
     97      -4.8653      2.00000
     98      -4.8108      2.00000
     99      -4.7857      2.00000
    100      -4.6900      2.00000
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    103      -4.6241      2.00000
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    105      -4.5651      2.00000
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    107      -4.4949      2.00000
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    116      -3.9782      2.00000
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    150      -1.1798      2.00000
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    153      -0.9925      2.00011
    154      -0.9055      2.00729
    155      -0.8502      2.03982
    156      -0.8218      2.06456
    157       3.6025      0.00000
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    160       3.8153      0.00000
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    185       7.4428      0.00000
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    188       7.8729      0.00000
    189       7.9651      0.00000
    190       7.9948      0.00000
    191       8.1629      0.00000
    192       8.1976      0.00000
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    200       8.9023      0.00000
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    203       9.1615      0.00000
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    205       9.2472      0.00000
    206       9.2975      0.00000
    207       9.3232      0.00000
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    209       9.6535      0.00000
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    211       9.9642      0.00000
    212      10.0207      0.00000
    213      10.0674      0.00000
    214      10.0991      0.00000
    215      10.1426      0.00000
    216      10.1588      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0119      2.00000
      3     -21.9329      2.00000
      4     -21.9311      2.00000
      5     -21.9000      2.00000
      6     -21.8935      2.00000
      7     -21.8296      2.00000
      8     -21.8231      2.00000
      9     -21.8061      2.00000
     10     -21.7991      2.00000
     11     -21.7886      2.00000
     12     -21.7737      2.00000
     13     -20.0366      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.8129      2.00000
     18     -19.7782      2.00000
     19     -19.6549      2.00000
     20     -19.6463      2.00000
     21     -19.6371      2.00000
     22     -19.6326      2.00000
     23     -19.5333      2.00000
     24     -19.5308      2.00000
     25     -19.4977      2.00000
     26     -19.4779      2.00000
     27     -19.4729      2.00000
     28     -19.4707      2.00000
     29     -14.4674      2.00000
     30     -14.4667      2.00000
     31     -14.4634      2.00000
     32     -14.4627      2.00000
     33      -9.8453      2.00000
     34      -9.7949      2.00000
     35      -9.7740      2.00000
     36      -9.7060      2.00000
     37      -9.6741      2.00000
     38      -9.6383      2.00000
     39      -9.5738      2.00000
     40      -9.5264      2.00000
     41      -9.4221      2.00000
     42      -9.2925      2.00000
     43      -9.2448      2.00000
     44      -9.2042      2.00000
     45      -8.7075      2.00000
     46      -8.6968      2.00000
     47      -8.5782      2.00000
     48      -8.5750      2.00000
     49      -8.4447      2.00000
     50      -8.4292      2.00000
     51      -8.2642      2.00000
     52      -8.2582      2.00000
     53      -8.2120      2.00000
     54      -8.1837      2.00000
     55      -8.0540      2.00000
     56      -7.9381      2.00000
     57      -7.5536      2.00000
     58      -7.5180      2.00000
     59      -7.4887      2.00000
     60      -7.4620      2.00000
     61      -7.4226      2.00000
     62      -7.3793      2.00000
     63      -7.3588      2.00000
     64      -7.3423      2.00000
     65      -7.1019      2.00000
     66      -7.0998      2.00000
     67      -7.0731      2.00000
     68      -7.0375      2.00000
     69      -6.7311      2.00000
     70      -6.6751      2.00000
     71      -6.6711      2.00000
     72      -6.6219      2.00000
     73      -6.5949      2.00000
     74      -6.5839      2.00000
     75      -6.4891      2.00000
     76      -6.4870      2.00000
     77      -6.3050      2.00000
     78      -6.3003      2.00000
     79      -6.2247      2.00000
     80      -6.2183      2.00000
     81      -6.0017      2.00000
     82      -5.9201      2.00000
     83      -5.7777      2.00000
     84      -5.7510      2.00000
     85      -5.6538      2.00000
     86      -5.5925      2.00000
     87      -5.5788      2.00000
     88      -5.5469      2.00000
     89      -5.5109      2.00000
     90      -5.4607      2.00000
     91      -5.4115      2.00000
     92      -5.3725      2.00000
     93      -5.2123      2.00000
     94      -5.1966      2.00000
     95      -5.0996      2.00000
     96      -5.0971      2.00000
     97      -4.8522      2.00000
     98      -4.8303      2.00000
     99      -4.7712      2.00000
    100      -4.7231      2.00000
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    103      -4.6125      2.00000
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    105      -4.5480      2.00000
    106      -4.5124      2.00000
    107      -4.4853      2.00000
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    135      -2.1167      2.00000
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    140      -1.9213      2.00000
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    155      -0.8640      2.02830
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    157       3.5480      0.00000
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    159       3.7214      0.00000
    160       3.7605      0.00000
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    165       4.1962      0.00000
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    184       7.1968      0.00000
    185       7.6623      0.00000
    186       7.6802      0.00000
    187       7.8115      0.00000
    188       7.9210      0.00000
    189       7.9344      0.00000
    190       8.0564      0.00000
    191       8.0918      0.00000
    192       8.1272      0.00000
    193       8.2232      0.00000
    194       8.2400      0.00000
    195       8.3934      0.00000
    196       8.5060      0.00000
    197       8.5406      0.00000
    198       8.6668      0.00000
    199       8.8131      0.00000
    200       8.8988      0.00000
    201       8.9009      0.00000
    202       9.0840      0.00000
    203       9.1810      0.00000
    204       9.2034      0.00000
    205       9.2536      0.00000
    206       9.4725      0.00000
    207       9.5545      0.00000
    208       9.6825      0.00000
    209       9.7507      0.00000
    210       9.8044      0.00000
    211       9.8849      0.00000
    212       9.9220      0.00000
    213       9.9897      0.00000
    214      10.0892      0.00000
    215      10.1239      0.00000
    216      10.2171      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9939      2.00000
      3     -21.9659      2.00000
      4     -21.9526      2.00000
      5     -21.8776      2.00000
      6     -21.8760      2.00000
      7     -21.8424      2.00000
      8     -21.8350      2.00000
      9     -21.8118      2.00000
     10     -21.8008      2.00000
     11     -21.7850      2.00000
     12     -21.7754      2.00000
     13     -20.0354      2.00000
     14     -20.0335      2.00000
     15     -20.0325      2.00000
     16     -20.0314      2.00000
     17     -19.7780      2.00000
     18     -19.7494      2.00000
     19     -19.6996      2.00000
     20     -19.6828      2.00000
     21     -19.6024      2.00000
     22     -19.6008      2.00000
     23     -19.5471      2.00000
     24     -19.5441      2.00000
     25     -19.5055      2.00000
     26     -19.5006      2.00000
     27     -19.4680      2.00000
     28     -19.4637      2.00000
     29     -14.4664      2.00000
     30     -14.4656      2.00000
     31     -14.4643      2.00000
     32     -14.4634      2.00000
     33      -9.8355      2.00000
     34      -9.8057      2.00000
     35      -9.7559      2.00000
     36      -9.7154      2.00000
     37      -9.6377      2.00000
     38      -9.6266      2.00000
     39      -9.5855      2.00000
     40      -9.5592      2.00000
     41      -9.3847      2.00000
     42      -9.2988      2.00000
     43      -9.2664      2.00000
     44      -9.2204      2.00000
     45      -8.7180      2.00000
     46      -8.7064      2.00000
     47      -8.5848      2.00000
     48      -8.5763      2.00000
     49      -8.4115      2.00000
     50      -8.3596      2.00000
     51      -8.3025      2.00000
     52      -8.2770      2.00000
     53      -8.2109      2.00000
     54      -8.1345      2.00000
     55      -8.1135      2.00000
     56      -7.9868      2.00000
     57      -7.5386      2.00000
     58      -7.5189      2.00000
     59      -7.4924      2.00000
     60      -7.4696      2.00000
     61      -7.3987      2.00000
     62      -7.3759      2.00000
     63      -7.3629      2.00000
     64      -7.3447      2.00000
     65      -7.0978      2.00000
     66      -7.0912      2.00000
     67      -7.0761      2.00000
     68      -7.0473      2.00000
     69      -6.7521      2.00000
     70      -6.6885      2.00000
     71      -6.6776      2.00000
     72      -6.6449      2.00000
     73      -6.5743      2.00000
     74      -6.5547      2.00000
     75      -6.4767      2.00000
     76      -6.4298      2.00000
     77      -6.3215      2.00000
     78      -6.3091      2.00000
     79      -6.2451      2.00000
     80      -6.2017      2.00000
     81      -5.9883      2.00000
     82      -5.9262      2.00000
     83      -5.8105      2.00000
     84      -5.7786      2.00000
     85      -5.6408      2.00000
     86      -5.6082      2.00000
     87      -5.5739      2.00000
     88      -5.5391      2.00000
     89      -5.5029      2.00000
     90      -5.4847      2.00000
     91      -5.4168      2.00000
     92      -5.3652      2.00000
     93      -5.2238      2.00000
     94      -5.1641      2.00000
     95      -5.1186      2.00000
     96      -5.1046      2.00000
     97      -4.8879      2.00000
     98      -4.8298      2.00000
     99      -4.7762      2.00000
    100      -4.7383      2.00000
    101      -4.6964      2.00000
    102      -4.6695      2.00000
    103      -4.6253      2.00000
    104      -4.6130      2.00000
    105      -4.5831      2.00000
    106      -4.5139      2.00000
    107      -4.4627      2.00000
    108      -4.4262      2.00000
    109      -4.2656      2.00000
    110      -4.2483      2.00000
    111      -4.2411      2.00000
    112      -4.2164      2.00000
    113      -4.1148      2.00000
    114      -4.0410      2.00000
    115      -4.0111      2.00000
    116      -3.8817      2.00000
    117      -3.3342      2.00000
    118      -3.1310      2.00000
    119      -2.9351      2.00000
    120      -2.8811      2.00000
    121      -2.8041      2.00000
    122      -2.7640      2.00000
    123      -2.6224      2.00000
    124      -2.5354      2.00000
    125      -2.4778      2.00000
    126      -2.4230      2.00000
    127      -2.3659      2.00000
    128      -2.3337      2.00000
    129      -2.2971      2.00000
    130      -2.2730      2.00000
    131      -2.2432      2.00000
    132      -2.2121      2.00000
    133      -2.1744      2.00000
    134      -2.1129      2.00000
    135      -2.0786      2.00000
    136      -2.0481      2.00000
    137      -2.0133      2.00000
    138      -1.9908      2.00000
    139      -1.9611      2.00000
    140      -1.9285      2.00000
    141      -1.8615      2.00000
    142      -1.8003      2.00000
    143      -1.7549      2.00000
    144      -1.7388      2.00000
    145      -1.4825      2.00000
    146      -1.4484      2.00000
    147      -1.3476      2.00000
    148      -1.2886      2.00000
    149      -1.2331      2.00000
    150      -1.1696      2.00000
    151      -1.1339      2.00000
    152      -1.1050      2.00000
    153      -0.9561      2.00078
    154      -0.8920      2.01194
    155      -0.8300      2.05811
    156      -0.7744      2.02667
    157       3.5961      0.00000
    158       3.6406      0.00000
    159       3.7014      0.00000
    160       3.7622      0.00000
    161       3.8256      0.00000
    162       3.8747      0.00000
    163       3.9054      0.00000
    164       3.9481      0.00000
    165       4.1307      0.00000
    166       4.2118      0.00000
    167       4.2618      0.00000
    168       4.3295      0.00000
    169       5.0690      0.00000
    170       5.4349      0.00000
    171       5.5039      0.00000
    172       5.7121      0.00000
    173       5.8468      0.00000
    174       5.9917      0.00000
    175       6.0469      0.00000
    176       6.1657      0.00000
    177       6.3462      0.00000
    178       6.3964      0.00000
    179       6.4610      0.00000
    180       6.6051      0.00000
    181       7.0562      0.00000
    182       7.1061      0.00000
    183       7.2684      0.00000
    184       7.3405      0.00000
    185       7.6643      0.00000
    186       7.7632      0.00000
    187       7.8539      0.00000
    188       7.9510      0.00000
    189       8.0366      0.00000
    190       8.0695      0.00000
    191       8.1397      0.00000
    192       8.2211      0.00000
    193       8.3414      0.00000
    194       8.3692      0.00000
    195       8.4285      0.00000
    196       8.4787      0.00000
    197       8.6123      0.00000
    198       8.6650      0.00000
    199       8.8272      0.00000
    200       8.9437      0.00000
    201       9.0514      0.00000
    202       9.1142      0.00000
    203       9.1673      0.00000
    204       9.2742      0.00000
    205       9.3037      0.00000
    206       9.4119      0.00000
    207       9.5115      0.00000
    208       9.5718      0.00000
    209       9.6610      0.00000
    210       9.7462      0.00000
    211       9.8144      0.00000
    212       9.8995      0.00000
    213       9.9858      0.00000
    214      10.0333      0.00000
    215      10.1082      0.00000
    216      10.1513      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0432      2.00000
      2     -22.0048      2.00000
      3     -21.9829      2.00000
      4     -21.9604      2.00000
      5     -21.8559      2.00000
      6     -21.8536      2.00000
      7     -21.8358      2.00000
      8     -21.8291      2.00000
      9     -21.8065      2.00000
     10     -21.7994      2.00000
     11     -21.7813      2.00000
     12     -21.7712      2.00000
     13     -20.0389      2.00000
     14     -20.0343      2.00000
     15     -20.0336      2.00000
     16     -20.0317      2.00000
     17     -19.8036      2.00000
     18     -19.7602      2.00000
     19     -19.7128      2.00000
     20     -19.6908      2.00000
     21     -19.5781      2.00000
     22     -19.5603      2.00000
     23     -19.5497      2.00000
     24     -19.5410      2.00000
     25     -19.5146      2.00000
     26     -19.4887      2.00000
     27     -19.4730      2.00000
     28     -19.4711      2.00000
     29     -14.4677      2.00000
     30     -14.4665      2.00000
     31     -14.4637      2.00000
     32     -14.4626      2.00000
     33      -9.9212      2.00000
     34      -9.8913      2.00000
     35      -9.8387      2.00000
     36      -9.8100      2.00000
     37      -9.7192      2.00000
     38      -9.6567      2.00000
     39      -9.6425      2.00000
     40      -9.6180      2.00000
     41      -9.2393      2.00000
     42      -9.1814      2.00000
     43      -9.0576      2.00000
     44      -9.0247      2.00000
     45      -8.6122      2.00000
     46      -8.6031      2.00000
     47      -8.5884      2.00000
     48      -8.5783      2.00000
     49      -8.4774      2.00000
     50      -8.4173      2.00000
     51      -8.3003      2.00000
     52      -8.2591      2.00000
     53      -8.2433      2.00000
     54      -8.1908      2.00000
     55      -8.1111      2.00000
     56      -7.9646      2.00000
     57      -7.5913      2.00000
     58      -7.5273      2.00000
     59      -7.4515      2.00000
     60      -7.4184      2.00000
     61      -7.4181      2.00000
     62      -7.3910      2.00000
     63      -7.3869      2.00000
     64      -7.3545      2.00000
     65      -7.1430      2.00000
     66      -7.1298      2.00000
     67      -7.0801      2.00000
     68      -7.0574      2.00000
     69      -6.7837      2.00000
     70      -6.7302      2.00000
     71      -6.6839      2.00000
     72      -6.6361      2.00000
     73      -6.5895      2.00000
     74      -6.5632      2.00000
     75      -6.4226      2.00000
     76      -6.3952      2.00000
     77      -6.3057      2.00000
     78      -6.2467      2.00000
     79      -6.2123      2.00000
     80      -6.1384      2.00000
     81      -5.9826      2.00000
     82      -5.8488      2.00000
     83      -5.8423      2.00000
     84      -5.7267      2.00000
     85      -5.6897      2.00000
     86      -5.6154      2.00000
     87      -5.5820      2.00000
     88      -5.5568      2.00000
     89      -5.5082      2.00000
     90      -5.4912      2.00000
     91      -5.4288      2.00000
     92      -5.4172      2.00000
     93      -5.1945      2.00000
     94      -5.1613      2.00000
     95      -5.1481      2.00000
     96      -5.0744      2.00000
     97      -4.8645      2.00000
     98      -4.8116      2.00000
     99      -4.7858      2.00000
    100      -4.6900      2.00000
    101      -4.6793      2.00000
    102      -4.6265      2.00000
    103      -4.6240      2.00000
    104      -4.5684      2.00000
    105      -4.5649      2.00000
    106      -4.5117      2.00000
    107      -4.4948      2.00000
    108      -4.4375      2.00000
    109      -4.2505      2.00000
    110      -4.2291      2.00000
    111      -4.1595      2.00000
    112      -4.1434      2.00000
    113      -4.1032      2.00000
    114      -4.0446      2.00000
    115      -4.0239      2.00000
    116      -3.9784      2.00000
    117      -3.6303      2.00000
    118      -3.2885      2.00000
    119      -3.2715      2.00000
    120      -3.1068      2.00000
    121      -2.6449      2.00000
    122      -2.6417      2.00000
    123      -2.5918      2.00000
    124      -2.5396      2.00000
    125      -2.4783      2.00000
    126      -2.4316      2.00000
    127      -2.3995      2.00000
    128      -2.3959      2.00000
    129      -2.3099      2.00000
    130      -2.2703      2.00000
    131      -2.2411      2.00000
    132      -2.2003      2.00000
    133      -2.1929      2.00000
    134      -2.1635      2.00000
    135      -2.1445      2.00000
    136      -2.1199      2.00000
    137      -2.0764      2.00000
    138      -2.0135      2.00000
    139      -1.9756      2.00000
    140      -1.8602      2.00000
    141      -1.8554      2.00000
    142      -1.7259      2.00000
    143      -1.6655      2.00000
    144      -1.6594      2.00000
    145      -1.3644      2.00000
    146      -1.2940      2.00000
    147      -1.2856      2.00000
    148      -1.2706      2.00000
    149      -1.1881      2.00000
    150      -1.1803      2.00000
    151      -1.0922      2.00000
    152      -1.0395      2.00001
    153      -0.9925      2.00011
    154      -0.9056      2.00727
    155      -0.8502      2.03982
    156      -0.8218      2.06458
    157       3.6023      0.00000
    158       3.6743      0.00000
    159       3.7482      0.00000
    160       3.8155      0.00000
    161       3.8482      0.00000
    162       3.8710      0.00000
    163       3.9510      0.00000
    164       3.9862      0.00000
    165       4.0904      0.00000
    166       4.1520      0.00000
    167       4.2185      0.00000
    168       4.3316      0.00000
    169       4.8238      0.00000
    170       5.2872      0.00000
    171       5.2949      0.00000
    172       5.6496      0.00000
    173       6.0300      0.00000
    174       6.0921      0.00000
    175       6.2616      0.00000
    176       6.3016      0.00000
    177       6.5867      0.00000
    178       6.6044      0.00000
    179       6.7461      0.00000
    180       6.8543      0.00000
    181       6.9327      0.00000
    182       7.0517      0.00000
    183       7.1398      0.00000
    184       7.2960      0.00000
    185       7.4431      0.00000
    186       7.5843      0.00000
    187       7.6262      0.00000
    188       7.8729      0.00000
    189       7.9650      0.00000
    190       7.9948      0.00000
    191       8.1636      0.00000
    192       8.1973      0.00000
    193       8.3445      0.00000
    194       8.4215      0.00000
    195       8.4653      0.00000
    196       8.5288      0.00000
    197       8.6287      0.00000
    198       8.7005      0.00000
    199       8.7921      0.00000
    200       8.9019      0.00000
    201       9.0015      0.00000
    202       9.1247      0.00000
    203       9.1617      0.00000
    204       9.2237      0.00000
    205       9.2462      0.00000
    206       9.2978      0.00000
    207       9.3243      0.00000
    208       9.5386      0.00000
    209       9.6532      0.00000
    210       9.7180      0.00000
    211       9.9634      0.00000
    212      10.0206      0.00000
    213      10.0669      0.00000
    214      10.0991      0.00000
    215      10.1432      0.00000
    216      10.1598      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9526      2.00000
      5     -21.8780      2.00000
      6     -21.8756      2.00000
      7     -21.8426      2.00000
      8     -21.8349      2.00000
      9     -21.8115      2.00000
     10     -21.8012      2.00000
     11     -21.7849      2.00000
     12     -21.7755      2.00000
     13     -20.0354      2.00000
     14     -20.0335      2.00000
     15     -20.0324      2.00000
     16     -20.0315      2.00000
     17     -19.7781      2.00000
     18     -19.7493      2.00000
     19     -19.6997      2.00000
     20     -19.6827      2.00000
     21     -19.6024      2.00000
     22     -19.6009      2.00000
     23     -19.5471      2.00000
     24     -19.5439      2.00000
     25     -19.5054      2.00000
     26     -19.5007      2.00000
     27     -19.4686      2.00000
     28     -19.4632      2.00000
     29     -14.4664      2.00000
     30     -14.4656      2.00000
     31     -14.4643      2.00000
     32     -14.4634      2.00000
     33      -9.8354      2.00000
     34      -9.8059      2.00000
     35      -9.7557      2.00000
     36      -9.7153      2.00000
     37      -9.6380      2.00000
     38      -9.6266      2.00000
     39      -9.5856      2.00000
     40      -9.5590      2.00000
     41      -9.3848      2.00000
     42      -9.2986      2.00000
     43      -9.2664      2.00000
     44      -9.2206      2.00000
     45      -8.7180      2.00000
     46      -8.7064      2.00000
     47      -8.5846      2.00000
     48      -8.5765      2.00000
     49      -8.4111      2.00000
     50      -8.3600      2.00000
     51      -8.3024      2.00000
     52      -8.2773      2.00000
     53      -8.2109      2.00000
     54      -8.1346      2.00000
     55      -8.1135      2.00000
     56      -7.9870      2.00000
     57      -7.5381      2.00000
     58      -7.5190      2.00000
     59      -7.4926      2.00000
     60      -7.4696      2.00000
     61      -7.3986      2.00000
     62      -7.3755      2.00000
     63      -7.3632      2.00000
     64      -7.3447      2.00000
     65      -7.0979      2.00000
     66      -7.0910      2.00000
     67      -7.0763      2.00000
     68      -7.0473      2.00000
     69      -6.7519      2.00000
     70      -6.6886      2.00000
     71      -6.6776      2.00000
     72      -6.6450      2.00000
     73      -6.5747      2.00000
     74      -6.5547      2.00000
     75      -6.4768      2.00000
     76      -6.4298      2.00000
     77      -6.3222      2.00000
     78      -6.3090      2.00000
     79      -6.2449      2.00000
     80      -6.2010      2.00000
     81      -5.9880      2.00000
     82      -5.9262      2.00000
     83      -5.8111      2.00000
     84      -5.7781      2.00000
     85      -5.6409      2.00000
     86      -5.6080      2.00000
     87      -5.5738      2.00000
     88      -5.5396      2.00000
     89      -5.5034      2.00000
     90      -5.4842      2.00000
     91      -5.4169      2.00000
     92      -5.3655      2.00000
     93      -5.2235      2.00000
     94      -5.1641      2.00000
     95      -5.1186      2.00000
     96      -5.1045      2.00000
     97      -4.8880      2.00000
     98      -4.8299      2.00000
     99      -4.7756      2.00000
    100      -4.7382      2.00000
    101      -4.6971      2.00000
    102      -4.6691      2.00000
    103      -4.6254      2.00000
    104      -4.6132      2.00000
    105      -4.5833      2.00000
    106      -4.5137      2.00000
    107      -4.4626      2.00000
    108      -4.4261      2.00000
    109      -4.2660      2.00000
    110      -4.2478      2.00000
    111      -4.2407      2.00000
    112      -4.2168      2.00000
    113      -4.1153      2.00000
    114      -4.0406      2.00000
    115      -4.0111      2.00000
    116      -3.8816      2.00000
    117      -3.3342      2.00000
    118      -3.1310      2.00000
    119      -2.9353      2.00000
    120      -2.8810      2.00000
    121      -2.8044      2.00000
    122      -2.7639      2.00000
    123      -2.6222      2.00000
    124      -2.5359      2.00000
    125      -2.4782      2.00000
    126      -2.4232      2.00000
    127      -2.3654      2.00000
    128      -2.3336      2.00000
    129      -2.2972      2.00000
    130      -2.2732      2.00000
    131      -2.2431      2.00000
    132      -2.2117      2.00000
    133      -2.1746      2.00000
    134      -2.1126      2.00000
    135      -2.0782      2.00000
    136      -2.0486      2.00000
    137      -2.0130      2.00000
    138      -1.9908      2.00000
    139      -1.9609      2.00000
    140      -1.9284      2.00000
    141      -1.8615      2.00000
    142      -1.8001      2.00000
    143      -1.7552      2.00000
    144      -1.7389      2.00000
    145      -1.4828      2.00000
    146      -1.4482      2.00000
    147      -1.3479      2.00000
    148      -1.2879      2.00000
    149      -1.2337      2.00000
    150      -1.1694      2.00000
    151      -1.1342      2.00000
    152      -1.1055      2.00000
    153      -0.9553      2.00082
    154      -0.8925      2.01174
    155      -0.8300      2.05812
    156      -0.7743      2.02625
    157       3.5952      0.00000
    158       3.6414      0.00000
    159       3.7022      0.00000
    160       3.7618      0.00000
    161       3.8258      0.00000
    162       3.8755      0.00000
    163       3.9043      0.00000
    164       3.9479      0.00000
    165       4.1296      0.00000
    166       4.2148      0.00000
    167       4.2594      0.00000
    168       4.3302      0.00000
    169       5.0678      0.00000
    170       5.4372      0.00000
    171       5.5031      0.00000
    172       5.7123      0.00000
    173       5.8480      0.00000
    174       5.9910      0.00000
    175       6.0464      0.00000
    176       6.1661      0.00000
    177       6.3452      0.00000
    178       6.3966      0.00000
    179       6.4620      0.00000
    180       6.6035      0.00000
    181       7.0573      0.00000
    182       7.1059      0.00000
    183       7.2681      0.00000
    184       7.3399      0.00000
    185       7.6648      0.00000
    186       7.7626      0.00000
    187       7.8533      0.00000
    188       7.9513      0.00000
    189       8.0367      0.00000
    190       8.0689      0.00000
    191       8.1404      0.00000
    192       8.2211      0.00000
    193       8.3410      0.00000
    194       8.3699      0.00000
    195       8.4293      0.00000
    196       8.4790      0.00000
    197       8.6127      0.00000
    198       8.6650      0.00000
    199       8.8259      0.00000
    200       8.9435      0.00000
    201       9.0512      0.00000
    202       9.1140      0.00000
    203       9.1684      0.00000
    204       9.2755      0.00000
    205       9.3047      0.00000
    206       9.4122      0.00000
    207       9.5096      0.00000
    208       9.5717      0.00000
    209       9.6620      0.00000
    210       9.7454      0.00000
    211       9.8150      0.00000
    212       9.8994      0.00000
    213       9.9855      0.00000
    214      10.0333      0.00000
    215      10.1084      0.00000
    216      10.1508      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0118      2.00000
      3     -21.9329      2.00000
      4     -21.9311      2.00000
      5     -21.9003      2.00000
      6     -21.8933      2.00000
      7     -21.8289      2.00000
      8     -21.8236      2.00000
      9     -21.8067      2.00000
     10     -21.7988      2.00000
     11     -21.7886      2.00000
     12     -21.7736      2.00000
     13     -20.0367      2.00000
     14     -20.0329      2.00000
     15     -20.0322      2.00000
     16     -20.0316      2.00000
     17     -19.8130      2.00000
     18     -19.7781      2.00000
     19     -19.6553      2.00000
     20     -19.6462      2.00000
     21     -19.6374      2.00000
     22     -19.6322      2.00000
     23     -19.5342      2.00000
     24     -19.5293      2.00000
     25     -19.4987      2.00000
     26     -19.4777      2.00000
     27     -19.4729      2.00000
     28     -19.4705      2.00000
     29     -14.4674      2.00000
     30     -14.4667      2.00000
     31     -14.4634      2.00000
     32     -14.4628      2.00000
     33      -9.8454      2.00000
     34      -9.7947      2.00000
     35      -9.7738      2.00000
     36      -9.7061      2.00000
     37      -9.6742      2.00000
     38      -9.6382      2.00000
     39      -9.5738      2.00000
     40      -9.5264      2.00000
     41      -9.4224      2.00000
     42      -9.2923      2.00000
     43      -9.2447      2.00000
     44      -9.2044      2.00000
     45      -8.7073      2.00000
     46      -8.6970      2.00000
     47      -8.5783      2.00000
     48      -8.5750      2.00000
     49      -8.4449      2.00000
     50      -8.4289      2.00000
     51      -8.2642      2.00000
     52      -8.2582      2.00000
     53      -8.2119      2.00000
     54      -8.1842      2.00000
     55      -8.0539      2.00000
     56      -7.9379      2.00000
     57      -7.5537      2.00000
     58      -7.5180      2.00000
     59      -7.4887      2.00000
     60      -7.4621      2.00000
     61      -7.4229      2.00000
     62      -7.3787      2.00000
     63      -7.3591      2.00000
     64      -7.3422      2.00000
     65      -7.1019      2.00000
     66      -7.0999      2.00000
     67      -7.0728      2.00000
     68      -7.0378      2.00000
     69      -6.7312      2.00000
     70      -6.6755      2.00000
     71      -6.6707      2.00000
     72      -6.6219      2.00000
     73      -6.5950      2.00000
     74      -6.5837      2.00000
     75      -6.4889      2.00000
     76      -6.4871      2.00000
     77      -6.3048      2.00000
     78      -6.3004      2.00000
     79      -6.2248      2.00000
     80      -6.2184      2.00000
     81      -6.0017      2.00000
     82      -5.9197      2.00000
     83      -5.7780      2.00000
     84      -5.7512      2.00000
     85      -5.6537      2.00000
     86      -5.5922      2.00000
     87      -5.5795      2.00000
     88      -5.5468      2.00000
     89      -5.5108      2.00000
     90      -5.4607      2.00000
     91      -5.4111      2.00000
     92      -5.3728      2.00000
     93      -5.2121      2.00000
     94      -5.1965      2.00000
     95      -5.0997      2.00000
     96      -5.0971      2.00000
     97      -4.8518      2.00000
     98      -4.8307      2.00000
     99      -4.7709      2.00000
    100      -4.7236      2.00000
    101      -4.6761      2.00000
    102      -4.6629      2.00000
    103      -4.6118      2.00000
    104      -4.5616      2.00000
    105      -4.5479      2.00000
    106      -4.5124      2.00000
    107      -4.4850      2.00000
    108      -4.4492      2.00000
    109      -4.2618      2.00000
    110      -4.2406      2.00000
    111      -4.2059      2.00000
    112      -4.2030      2.00000
    113      -4.1596      2.00000
    114      -4.0604      2.00000
    115      -4.0582      2.00000
    116      -4.0022      2.00000
    117      -3.4907      2.00000
    118      -3.2125      2.00000
    119      -3.0639      2.00000
    120      -2.9918      2.00000
    121      -2.6184      2.00000
    122      -2.6127      2.00000
    123      -2.5433      2.00000
    124      -2.5336      2.00000
    125      -2.4469      2.00000
    126      -2.4226      2.00000
    127      -2.4092      2.00000
    128      -2.3024      2.00000
    129      -2.3017      2.00000
    130      -2.2638      2.00000
    131      -2.2492      2.00000
    132      -2.1937      2.00000
    133      -2.1835      2.00000
    134      -2.1646      2.00000
    135      -2.1165      2.00000
    136      -2.1048      2.00000
    137      -2.0174      2.00000
    138      -2.0159      2.00000
    139      -1.9468      2.00000
    140      -1.9215      2.00000
    141      -1.8354      2.00000
    142      -1.8176      2.00000
    143      -1.7748      2.00000
    144      -1.7221      2.00000
    145      -1.4769      2.00000
    146      -1.4478      2.00000
    147      -1.2749      2.00000
    148      -1.2679      2.00000
    149      -1.1778      2.00000
    150      -1.1453      2.00000
    151      -1.0648      2.00000
    152      -1.0280      2.00001
    153      -1.0068      2.00005
    154      -0.8852      2.01499
    155      -0.8639      2.02840
    156      -0.8229      2.06380
    157       3.5483      0.00000
    158       3.5726      0.00000
    159       3.7218      0.00000
    160       3.7606      0.00000
    161       3.8021      0.00000
    162       3.8608      0.00000
    163       3.9227      0.00000
    164       3.9586      0.00000
    165       4.1954      0.00000
    166       4.2071      0.00000
    167       4.2892      0.00000
    168       4.3655      0.00000
    169       4.9110      0.00000
    170       5.3494      0.00000
    171       5.5833      0.00000
    172       5.7687      0.00000
    173       6.0286      0.00000
    174       6.1437      0.00000
    175       6.1572      0.00000
    176       6.3175      0.00000
    177       6.3367      0.00000
    178       6.4095      0.00000
    179       6.5738      0.00000
    180       6.7103      0.00000
    181       6.9489      0.00000
    182       6.9763      0.00000
    183       7.1243      0.00000
    184       7.1966      0.00000
    185       7.6624      0.00000
    186       7.6799      0.00000
    187       7.8115      0.00000
    188       7.9218      0.00000
    189       7.9336      0.00000
    190       8.0562      0.00000
    191       8.0918      0.00000
    192       8.1275      0.00000
    193       8.2225      0.00000
    194       8.2402      0.00000
    195       8.3938      0.00000
    196       8.5064      0.00000
    197       8.5405      0.00000
    198       8.6672      0.00000
    199       8.8130      0.00000
    200       8.8988      0.00000
    201       8.9007      0.00000
    202       9.0835      0.00000
    203       9.1811      0.00000
    204       9.2037      0.00000
    205       9.2528      0.00000
    206       9.4719      0.00000
    207       9.5551      0.00000
    208       9.6826      0.00000
    209       9.7510      0.00000
    210       9.8045      0.00000
    211       9.8845      0.00000
    212       9.9208      0.00000
    213       9.9905      0.00000
    214      10.0894      0.00000
    215      10.1247      0.00000
    216      10.2169      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9938      2.00000
      3     -21.9661      2.00000
      4     -21.9525      2.00000
      5     -21.8778      2.00000
      6     -21.8759      2.00000
      7     -21.8419      2.00000
      8     -21.8353      2.00000
      9     -21.8119      2.00000
     10     -21.8009      2.00000
     11     -21.7848      2.00000
     12     -21.7756      2.00000
     13     -20.0355      2.00000
     14     -20.0334      2.00000
     15     -20.0323      2.00000
     16     -20.0316      2.00000
     17     -19.7781      2.00000
     18     -19.7492      2.00000
     19     -19.6999      2.00000
     20     -19.6826      2.00000
     21     -19.6021      2.00000
     22     -19.6013      2.00000
     23     -19.5463      2.00000
     24     -19.5445      2.00000
     25     -19.5059      2.00000
     26     -19.5003      2.00000
     27     -19.4686      2.00000
     28     -19.4632      2.00000
     29     -14.4664      2.00000
     30     -14.4656      2.00000
     31     -14.4643      2.00000
     32     -14.4635      2.00000
     33      -9.8357      2.00000
     34      -9.8056      2.00000
     35      -9.7555      2.00000
     36      -9.7155      2.00000
     37      -9.6378      2.00000
     38      -9.6269      2.00000
     39      -9.5854      2.00000
     40      -9.5590      2.00000
     41      -9.3848      2.00000
     42      -9.2986      2.00000
     43      -9.2660      2.00000
     44      -9.2209      2.00000
     45      -8.7179      2.00000
     46      -8.7064      2.00000
     47      -8.5846      2.00000
     48      -8.5765      2.00000
     49      -8.4114      2.00000
     50      -8.3596      2.00000
     51      -8.3028      2.00000
     52      -8.2770      2.00000
     53      -8.2108      2.00000
     54      -8.1350      2.00000
     55      -8.1132      2.00000
     56      -7.9869      2.00000
     57      -7.5384      2.00000
     58      -7.5193      2.00000
     59      -7.4926      2.00000
     60      -7.4691      2.00000
     61      -7.3986      2.00000
     62      -7.3756      2.00000
     63      -7.3630      2.00000
     64      -7.3448      2.00000
     65      -7.0980      2.00000
     66      -7.0906      2.00000
     67      -7.0761      2.00000
     68      -7.0476      2.00000
     69      -6.7519      2.00000
     70      -6.6886      2.00000
     71      -6.6780      2.00000
     72      -6.6446      2.00000
     73      -6.5743      2.00000
     74      -6.5555      2.00000
     75      -6.4765      2.00000
     76      -6.4299      2.00000
     77      -6.3226      2.00000
     78      -6.3087      2.00000
     79      -6.2446      2.00000
     80      -6.2010      2.00000
     81      -5.9882      2.00000
     82      -5.9256      2.00000
     83      -5.8110      2.00000
     84      -5.7788      2.00000
     85      -5.6409      2.00000
     86      -5.6086      2.00000
     87      -5.5736      2.00000
     88      -5.5392      2.00000
     89      -5.5032      2.00000
     90      -5.4846      2.00000
     91      -5.4169      2.00000
     92      -5.3649      2.00000
     93      -5.2237      2.00000
     94      -5.1637      2.00000
     95      -5.1190      2.00000
     96      -5.1044      2.00000
     97      -4.8879      2.00000
     98      -4.8296      2.00000
     99      -4.7768      2.00000
    100      -4.7386      2.00000
    101      -4.6961      2.00000
    102      -4.6694      2.00000
    103      -4.6250      2.00000
    104      -4.6126      2.00000
    105      -4.5838      2.00000
    106      -4.5135      2.00000
    107      -4.4628      2.00000
    108      -4.4261      2.00000
    109      -4.2659      2.00000
    110      -4.2484      2.00000
    111      -4.2409      2.00000
    112      -4.2163      2.00000
    113      -4.1149      2.00000
    114      -4.0407      2.00000
    115      -4.0110      2.00000
    116      -3.8818      2.00000
    117      -3.3343      2.00000
    118      -3.1308      2.00000
    119      -2.9352      2.00000
    120      -2.8809      2.00000
    121      -2.8045      2.00000
    122      -2.7640      2.00000
    123      -2.6225      2.00000
    124      -2.5356      2.00000
    125      -2.4784      2.00000
    126      -2.4228      2.00000
    127      -2.3659      2.00000
    128      -2.3333      2.00000
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    131      -2.2428      2.00000
    132      -2.2122      2.00000
    133      -2.1743      2.00000
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    135      -2.0780      2.00000
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    137      -2.0123      2.00000
    138      -1.9911      2.00000
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    141      -1.8614      2.00000
    142      -1.8007      2.00000
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    145      -1.4831      2.00000
    146      -1.4483      2.00000
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    148      -1.2882      2.00000
    149      -1.2333      2.00000
    150      -1.1690      2.00000
    151      -1.1344      2.00000
    152      -1.1053      2.00000
    153      -0.9558      2.00080
    154      -0.8917      2.01205
    155      -0.8304      2.05779
    156      -0.7743      2.02632
    157       3.5951      0.00000
    158       3.6415      0.00000
    159       3.7024      0.00000
    160       3.7619      0.00000
    161       3.8255      0.00000
    162       3.8751      0.00000
    163       3.9055      0.00000
    164       3.9469      0.00000
    165       4.1297      0.00000
    166       4.2134      0.00000
    167       4.2614      0.00000
    168       4.3295      0.00000
    169       5.0680      0.00000
    170       5.4366      0.00000
    171       5.5031      0.00000
    172       5.7126      0.00000
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    174       5.9911      0.00000
    175       6.0471      0.00000
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    179       6.4603      0.00000
    180       6.6036      0.00000
    181       7.0559      0.00000
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    183       7.2682      0.00000
    184       7.3400      0.00000
    185       7.6640      0.00000
    186       7.7634      0.00000
    187       7.8530      0.00000
    188       7.9517      0.00000
    189       8.0366      0.00000
    190       8.0688      0.00000
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    192       8.2212      0.00000
    193       8.3410      0.00000
    194       8.3688      0.00000
    195       8.4290      0.00000
    196       8.4791      0.00000
    197       8.6132      0.00000
    198       8.6648      0.00000
    199       8.8271      0.00000
    200       8.9431      0.00000
    201       9.0514      0.00000
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    207       9.5102      0.00000
    208       9.5724      0.00000
    209       9.6613      0.00000
    210       9.7463      0.00000
    211       9.8150      0.00000
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    213       9.9863      0.00000
    214      10.0328      0.00000
    215      10.1081      0.00000
    216      10.1507      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9525      2.00000
      5     -21.8782      2.00000
      6     -21.8755      2.00000
      7     -21.8423      2.00000
      8     -21.8351      2.00000
      9     -21.8118      2.00000
     10     -21.8010      2.00000
     11     -21.7849      2.00000
     12     -21.7754      2.00000
     13     -20.0355      2.00000
     14     -20.0333      2.00000
     15     -20.0324      2.00000
     16     -20.0316      2.00000
     17     -19.7781      2.00000
     18     -19.7493      2.00000
     19     -19.6998      2.00000
     20     -19.6827      2.00000
     21     -19.6020      2.00000
     22     -19.6013      2.00000
     23     -19.5465      2.00000
     24     -19.5445      2.00000
     25     -19.5059      2.00000
     26     -19.5002      2.00000
     27     -19.4680      2.00000
     28     -19.4637      2.00000
     29     -14.4664      2.00000
     30     -14.4656      2.00000
     31     -14.4642      2.00000
     32     -14.4635      2.00000
     33      -9.8358      2.00000
     34      -9.8055      2.00000
     35      -9.7555      2.00000
     36      -9.7155      2.00000
     37      -9.6380      2.00000
     38      -9.6266      2.00000
     39      -9.5854      2.00000
     40      -9.5590      2.00000
     41      -9.3850      2.00000
     42      -9.2986      2.00000
     43      -9.2661      2.00000
     44      -9.2207      2.00000
     45      -8.7180      2.00000
     46      -8.7065      2.00000
     47      -8.5848      2.00000
     48      -8.5763      2.00000
     49      -8.4112      2.00000
     50      -8.3601      2.00000
     51      -8.3023      2.00000
     52      -8.2770      2.00000
     53      -8.2106      2.00000
     54      -8.1353      2.00000
     55      -8.1131      2.00000
     56      -7.9867      2.00000
     57      -7.5385      2.00000
     58      -7.5192      2.00000
     59      -7.4924      2.00000
     60      -7.4694      2.00000
     61      -7.3987      2.00000
     62      -7.3754      2.00000
     63      -7.3633      2.00000
     64      -7.3445      2.00000
     65      -7.0980      2.00000
     66      -7.0911      2.00000
     67      -7.0760      2.00000
     68      -7.0476      2.00000
     69      -6.7521      2.00000
     70      -6.6885      2.00000
     71      -6.6773      2.00000
     72      -6.6449      2.00000
     73      -6.5749      2.00000
     74      -6.5551      2.00000
     75      -6.4763      2.00000
     76      -6.4294      2.00000
     77      -6.3220      2.00000
     78      -6.3087      2.00000
     79      -6.2448      2.00000
     80      -6.2018      2.00000
     81      -5.9881      2.00000
     82      -5.9261      2.00000
     83      -5.8111      2.00000
     84      -5.7784      2.00000
     85      -5.6410      2.00000
     86      -5.6083      2.00000
     87      -5.5734      2.00000
     88      -5.5391      2.00000
     89      -5.5033      2.00000
     90      -5.4847      2.00000
     91      -5.4167      2.00000
     92      -5.3652      2.00000
     93      -5.2238      2.00000
     94      -5.1640      2.00000
     95      -5.1189      2.00000
     96      -5.1043      2.00000
     97      -4.8881      2.00000
     98      -4.8296      2.00000
     99      -4.7762      2.00000
    100      -4.7384      2.00000
    101      -4.6968      2.00000
    102      -4.6690      2.00000
    103      -4.6251      2.00000
    104      -4.6127      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4626      2.00000
    108      -4.4262      2.00000
    109      -4.2662      2.00000
    110      -4.2482      2.00000
    111      -4.2405      2.00000
    112      -4.2166      2.00000
    113      -4.1149      2.00000
    114      -4.0406      2.00000
    115      -4.0113      2.00000
    116      -3.8818      2.00000
    117      -3.3344      2.00000
    118      -3.1307      2.00000
    119      -2.9352      2.00000
    120      -2.8808      2.00000
    121      -2.8040      2.00000
    122      -2.7640      2.00000
    123      -2.6223      2.00000
    124      -2.5359      2.00000
    125      -2.4784      2.00000
    126      -2.4228      2.00000
    127      -2.3661      2.00000
    128      -2.3337      2.00000
    129      -2.2980      2.00000
    130      -2.2722      2.00000
    131      -2.2427      2.00000
    132      -2.2120      2.00000
    133      -2.1741      2.00000
    134      -2.1129      2.00000
    135      -2.0782      2.00000
    136      -2.0487      2.00000
    137      -2.0136      2.00000
    138      -1.9899      2.00000
    139      -1.9613      2.00000
    140      -1.9286      2.00000
    141      -1.8612      2.00000
    142      -1.8005      2.00000
    143      -1.7553      2.00000
    144      -1.7387      2.00000
    145      -1.4831      2.00000
    146      -1.4485      2.00000
    147      -1.3475      2.00000
    148      -1.2883      2.00000
    149      -1.2337      2.00000
    150      -1.1685      2.00000
    151      -1.1344      2.00000
    152      -1.1053      2.00000
    153      -0.9559      2.00079
    154      -0.8914      2.01216
    155      -0.8305      2.05775
    156      -0.7745      2.02697
    157       3.5960      0.00000
    158       3.6410      0.00000
    159       3.7007      0.00000
    160       3.7619      0.00000
    161       3.8268      0.00000
    162       3.8755      0.00000
    163       3.9042      0.00000
    164       3.9477      0.00000
    165       4.1291      0.00000
    166       4.2152      0.00000
    167       4.2614      0.00000
    168       4.3284      0.00000
    169       5.0690      0.00000
    170       5.4351      0.00000
    171       5.5037      0.00000
    172       5.7115      0.00000
    173       5.8471      0.00000
    174       5.9906      0.00000
    175       6.0467      0.00000
    176       6.1679      0.00000
    177       6.3462      0.00000
    178       6.3969      0.00000
    179       6.4602      0.00000
    180       6.6040      0.00000
    181       7.0567      0.00000
    182       7.1073      0.00000
    183       7.2683      0.00000
    184       7.3398      0.00000
    185       7.6643      0.00000
    186       7.7629      0.00000
    187       7.8527      0.00000
    188       7.9516      0.00000
    189       8.0371      0.00000
    190       8.0689      0.00000
    191       8.1403      0.00000
    192       8.2212      0.00000
    193       8.3412      0.00000
    194       8.3691      0.00000
    195       8.4287      0.00000
    196       8.4796      0.00000
    197       8.6129      0.00000
    198       8.6652      0.00000
    199       8.8259      0.00000
    200       8.9420      0.00000
    201       9.0514      0.00000
    202       9.1135      0.00000
    203       9.1685      0.00000
    204       9.2755      0.00000
    205       9.3037      0.00000
    206       9.4125      0.00000
    207       9.5108      0.00000
    208       9.5719      0.00000
    209       9.6621      0.00000
    210       9.7453      0.00000
    211       9.8148      0.00000
    212       9.8990      0.00000
    213       9.9868      0.00000
    214      10.0324      0.00000
    215      10.1086      0.00000
    216      10.1512      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.563   0.000   5.133
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.561   0.000   5.131
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.702   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.630   0.044   0.000   0.674
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.663
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.263  39.663 249.870

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.77
    STRESS:  cpu time    7.53: real time    7.53
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.62653 -2965.16588 -3819.60984    -0.77529    -0.79430     0.16349
  Hartree  3196.58200  3661.02876  3274.71993    -0.26625    -0.14527     0.05770
  E(xc)   -1437.39796 -1434.99927 -1436.87564    -0.00121    -0.00102    -0.00003
  Local   -3195.35513 -4499.95763 -3308.63923     0.99168     0.78542    -0.19346
  n-local  -948.36522  -979.41537  -965.26127     0.01538     0.02173     0.00012
  augment   313.69239   319.29581   317.86578     0.00535     0.00192    -0.00266
  Kinetic  5261.15666  5254.21262  5293.37045     0.04819     0.07042    -0.01442
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.87995     0.19277     0.76392     0.01785    -0.06109     0.01073
  in kB       1.84499     0.40418     1.60169     0.03742    -0.12809     0.02250
  external pressure =        1.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.945E-03 -.596E-03 0.707E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.156E-03 0.901E-03 -.250E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.235E-03 0.612E-03 0.102E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.174E-03 -.306E-03 -.127E-02
   0.833E+02 -.987E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   -.284E-03 -.442E-03 0.868E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.387E-03 -.812E-04 -.158E-02
   0.834E+02 0.987E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.895E-03 -.646E-03 0.966E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.117E-03 -.184E-03 -.227E-02
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.312E-02 -.368E-03 -.909E-03
   0.759E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.476E-03 0.105E-02 -.320E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.218E-03 0.344E-03 0.288E-02
   0.757E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.495E-03 0.166E-03 -.303E-02
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.185E-02 0.414E-02 0.207E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.667E-03 -.108E-02 -.310E-02
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.276E-03 -.922E-04 0.233E-02
   0.641E+02 -.753E+02 0.128E+03   -.471E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.126E-03 0.633E-03 -.292E-02
   -.811E+02 -.160E+03 -.441E+01   0.902E+02 0.183E+03 -.293E+02   -.898E+01 -.229E+02 0.337E+02   -.596E-03 -.992E-03 0.407E-02
   0.820E+02 0.160E+03 -.483E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.210E-05 0.319E-03 0.994E-03
   -.820E+02 0.160E+03 -.484E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.138E-03 -.113E-03 -.345E-03
   0.819E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.170E-03 -.290E-03 0.103E-02
   0.107E+02 -.161E+03 0.468E+01   -.208E+02 0.185E+03 0.289E+02   0.102E+02 -.244E+02 -.337E+02   -.111E-02 0.202E-02 0.269E-02
   -.994E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.338E+02   -.216E-04 0.436E-03 0.290E-02
   0.989E+01 0.161E+03 0.413E+01   -.197E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   -.287E-03 -.431E-03 -.321E-02
   -.997E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   0.176E-03 -.646E-03 0.290E-02
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   -.471E-04 -.253E-03 0.762E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.494E+01 0.395E+01   -.159E-03 -.939E-04 -.163E-02
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.196E-03 0.231E-04 0.108E-02
   0.587E+02 0.811E+02 0.410E+02   -.631E+02 -.861E+02 -.450E+02   0.439E+01 0.494E+01 0.395E+01   -.448E-04 -.202E-05 -.130E-02
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.301E+01 0.343E+01 -.637E+01   0.277E-04 0.134E-02 0.282E-02
   -.425E+02 -.387E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.165E-03 -.286E-04 -.185E-02
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.984E+02   0.300E+01 -.343E+01 -.637E+01   0.409E-03 0.171E-03 0.151E-02
   -.425E+02 0.387E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.317E-03 -.277E-04 -.155E-02
   -.293E+02 0.110E+03 -.602E+01   0.296E+02 -.118E+03 0.601E+01   -.386E+00 0.777E+01 0.120E+00   0.225E-02 0.323E-04 0.274E-02
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.290E+00 -.777E+01 0.151E+00   0.853E-04 0.347E-04 0.165E-02
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.290E+00 -.777E+01 0.151E+00   -.401E-04 -.106E-03 -.164E-02
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   0.109E-03 -.480E-04 0.154E-02
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.943E-04 -.130E-03 0.350E-03
   0.327E+02 -.361E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.316E+01 -.372E+01 0.292E+01   -.158E-04 -.160E-03 -.517E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.555E-05 -.648E-04 0.450E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.286E-04 0.139E-04 -.438E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.216E-03 0.849E-04 0.637E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.776E-04 0.329E-04 -.197E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.504E+02   0.222E+01 -.247E+01 -.466E+01   0.255E-03 0.701E-04 0.179E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.634E-04 0.723E-05 -.210E-03
   -.678E+01 0.548E+02 -.739E+00   0.709E+01 -.605E+02 0.645E+00   -.264E+00 0.570E+01 0.939E-01   0.465E-03 -.180E-04 -.172E-05
   0.709E+01 -.548E+02 -.744E+00   -.741E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.947E-01   0.725E-04 -.564E-05 0.419E-03
   -.710E+01 -.548E+02 -.743E+00   0.741E+01 0.604E+02 0.646E+00   -.312E+00 -.569E+01 0.946E-01   -.349E-04 -.566E-04 -.376E-03
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   0.754E-05 0.563E-04 0.393E-03
   -.118E+02 -.278E+02 0.234E+02   0.123E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.473E-04 0.526E-04 -.243E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.264E-04 0.264E-04 0.193E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.337E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.399E-05 0.324E-03 0.492E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.391E-04 0.742E-06 0.196E-03
   0.359E+01 0.243E+02 0.305E+02   -.286E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.116E-03 0.790E-04 -.859E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.362E-04 -.329E-04 0.135E-03
   0.361E+01 -.243E+02 0.305E+02   -.289E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.275E-04 -.289E-05 -.747E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.232E-04 -.588E-05 0.823E-04
   -.389E+02 0.797E+00 -.191E+02   0.437E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.231E-03 0.706E-04 -.458E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.189E-04 0.131E-04 0.423E-03
   -.389E+02 -.805E+00 -.191E+02   0.436E+02 0.180E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.842E-05 -.647E-04 -.417E-03
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.201E-03 0.560E-06 0.687E-03
   0.219E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.775E-04 -.557E-04 -.525E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.151E-04 -.146E-04 0.472E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.699E-04 -.194E-03 -.397E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.527E-04 0.178E-04 0.498E-03
   0.157E+02 0.323E+02 -.306E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.657E-04 0.163E-03 -.586E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.958E-04 -.168E-04 0.515E-03
   0.157E+02 -.323E+02 -.305E+02   -.153E+02 0.375E+02 0.352E+02   -.434E+00 -.528E+01 -.467E+01   0.395E-04 -.801E-04 -.476E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.368E-04 -.153E-03 0.554E-03
   -.512E+02 0.344E+00 0.463E+02   0.562E+02 0.117E+00 -.493E+02   -.495E+01 -.467E+00 0.294E+01   -.763E-03 0.209E-03 -.127E-02
   0.511E+02 -.346E+00 0.463E+02   -.560E+02 -.114E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.109E-03 0.366E-04 0.143E-02
   -.510E+02 -.352E+00 0.464E+02   0.560E+02 -.103E+00 -.493E+02   -.494E+01 0.458E+00 0.293E+01   0.197E-03 0.170E-03 -.962E-03
   0.511E+02 0.348E+00 0.463E+02   -.561E+02 0.113E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.259E-04 -.154E-03 0.168E-02
   0.140E+03 0.201E+02 0.403E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.517E-03 0.220E-03 -.185E-02
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.365E-03 -.118E-03 0.185E-02
   0.140E+03 -.201E+02 0.405E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.946E-04 -.559E-03 -.193E-02
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.127E-03 -.151E-03 0.201E-02
   -.308E+02 0.554E+01 -.113E+01   0.302E+02 -.569E+01 0.987E+00   0.644E+00 0.159E+00 0.137E+00   -.112E-03 -.222E-02 -.685E-03
   0.311E+02 -.556E+01 -.100E+01   -.305E+02 0.571E+01 0.859E+00   -.652E+00 -.156E+00 0.143E+00   0.180E-02 0.320E-02 -.999E-02
   -.310E+02 -.555E+01 -.111E+01   0.304E+02 0.569E+01 0.990E+00   0.641E+00 -.146E+00 0.114E+00   0.142E-02 0.114E-03 0.390E-02
   0.309E+02 0.554E+01 -.112E+01   -.303E+02 -.569E+01 0.101E+01   -.641E+00 0.146E+00 0.117E+00   -.499E-03 -.369E-03 -.561E-02
 -----------------------------------------------------------------------------------------------
   -.590E+00 -.104E-01 -.873E+02   -.245E-12 -.441E-12 0.153E-12   0.588E+00 0.483E-02 0.872E+02   0.297E-02 0.574E-02 -.685E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.006852      0.001632      0.002689
      5.85174      4.41008      7.77832         0.010006     -0.000220      0.004611
      7.23227      0.58482      2.05292        -0.008695     -0.000528      0.002699
      1.49040      7.06570      7.77832         0.008074      0.001399      0.002531
      1.17849      1.78907      2.03720        -0.002121      0.006807      0.001987
      7.54419      5.86146      7.76259         0.003538     -0.006249      0.003186
      5.53982      2.03619      2.03720        -0.002975     -0.005648      0.003160
      3.18285      5.61433      7.76259         0.001260      0.006848      0.002347
      3.88750      5.58035      0.47905         0.000127      0.000405     -0.000605
      4.83517      2.07017      6.20445         0.002484     -0.002959      0.000229
      8.24884      5.89543      0.47905        -0.001856     -0.001494     -0.000578
      0.47384      1.75509      6.20445         0.000826      0.000876     -0.001990
      2.19921      7.04183      0.44383         0.003921     -0.001095     -0.001152
      6.52346      0.60869      6.16923        -0.002363      0.000143     -0.000846
      6.56055      4.43396      0.44383         0.002231      0.000080      0.000112
      2.16213      3.21657      6.16923        -0.004315     -0.001358     -0.000681
      4.95944      4.93485      3.06032         0.055476      0.022546     -0.051200
      3.76324      2.71567      8.78572        -0.002020      0.004503     -0.005649
      0.59810      6.54093      3.06032         0.001751      0.004255     -0.006162
      8.12457      1.10959      8.78572        -0.001981     -0.004421     -0.006040
      4.40000      4.87738      5.22096         0.061254     -0.041997     -0.060746
      4.32268      2.77314     10.94636         0.000303      0.006080      0.003051
      0.03866      6.59841      5.22096        -0.000427      0.005952      0.003228
      8.68401      1.05212     10.94636         0.000149     -0.006172      0.001763
      2.37244      2.12406      1.73943         0.014721     -0.016395     -0.013941
      6.35023      5.52646      7.46483        -0.016703      0.015963     -0.014043
      6.73378      1.70120      1.73943         0.015106      0.015545     -0.013642
      1.98889      5.94933      7.46483        -0.014032     -0.017199     -0.014453
      2.81168      6.04831      0.95156        -0.007123     -0.005810      0.013836
      5.91099      1.60222      6.67695         0.003945      0.008113      0.012916
      7.17302      5.42748      0.95156        -0.004176      0.007517      0.012271
      1.54966      2.22304      6.67695         0.006683     -0.006335      0.013319
      4.71468      4.30298      4.13649        -0.160131      0.029599      0.113760
      4.01549      3.34754      9.86189         0.000566     -0.014590      0.004372
      0.34584      7.17281      4.13649        -0.000571     -0.014540      0.005095
      8.37683      0.47772      9.86189         0.000792      0.014544      0.005174
      2.98832      1.39735      1.17067        -0.001014      0.002040      0.001098
      5.73435      6.25318      6.89606         0.000869     -0.002678      0.001100
      7.34966      2.42791      1.17067        -0.000904     -0.002157      0.001077
      1.37301      5.22261      6.89606         0.001064      0.002244      0.001068
      2.37727      5.57205      1.85315         0.000162      0.001085     -0.000493
      6.34540      2.07847      7.57855        -0.000328     -0.001125     -0.000524
      6.73861      5.90374      1.85315         0.000477     -0.000906     -0.000680
      1.98406      1.74679      7.57855        -0.000335      0.001025     -0.000521
      4.76269      3.19589      4.11436         0.043005     -0.005858      0.001671
      3.95998      4.45464      9.83976         0.000191     -0.000967     -0.001230
      0.40136      0.62937      4.11436        -0.000142     -0.000928     -0.001186
      8.32132      7.02115      9.83976         0.000158      0.000931     -0.001259
      0.71609      4.85159      3.46300        -0.000411      0.002565      0.001494
      8.00658      2.79893      9.18840         0.000713     -0.002422      0.001372
      5.07743      6.62420      3.46300        -0.001639      0.002406      0.002857
      3.64524      1.02633      9.18840         0.000728      0.002503      0.001345
      0.74117      3.15247      3.13074        -0.002721      0.007433      0.007763
      7.98150      4.49805      8.85614         0.002701     -0.007415      0.007673
      5.10251      0.67279      3.13074        -0.002712     -0.007777      0.007761
      3.62016      6.97773      8.85614         0.002782      0.007369      0.007576
      1.38574      3.72703      4.60455        -0.002253      0.002929     -0.006648
      7.33694      3.92350     10.32994         0.002798     -0.002737     -0.007128
      5.74708      0.09823      4.60455        -0.002480     -0.002771     -0.006641
      2.97560      7.55229     10.32994         0.002649      0.002703     -0.006831
      7.95018      4.68042      4.99747         0.004216     -0.003566     -0.001018
      0.77249      2.97011     10.72287        -0.003617      0.003836     -0.001525
      3.58884      6.79537      4.99747         0.004279      0.001537     -0.001897
      5.13383      0.85515     10.72287        -0.003570     -0.003815     -0.001590
      8.13240      3.03149      5.17369        -0.000862      0.006403     -0.003724
      0.59027      4.61903     10.89909         0.000639     -0.006804     -0.003827
      3.77106      0.79377      5.17369        -0.000399     -0.006785     -0.004038
      4.95161      6.85675     10.89909         0.000664      0.006803     -0.003912
      0.63090      3.88174      3.88237         0.008881     -0.005264     -0.001886
      8.09177      3.76879      9.60776        -0.009254      0.005305     -0.001209
      4.99224      7.59405      3.88237         0.008820      0.002985     -0.001940
      3.73043      0.05648      9.60776        -0.009302     -0.005317     -0.001116
      8.04581      3.79255      4.47702        -0.011236     -0.003686      0.003318
      0.67686      3.85797     10.20242         0.010492      0.004118      0.003712
      3.68447      0.03271      4.47702        -0.011208      0.005307      0.003385
      5.03820      7.61781     10.20242         0.010448     -0.004150      0.003388
      4.72373      3.82033      1.26521        -0.000482     -0.002055     -0.006305
      3.99894      3.83020      6.99060         0.001336      0.001913     -0.007955
      0.36239      0.00493      1.26521         0.000736     -0.000534     -0.001245
      8.36028      7.64559      6.99060        -0.000810      0.000481     -0.001936
 -----------------------------------------------------------------------------------
    total drift:                                0.001293      0.000136     -0.159440


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62131389 eV

  energy  without entropy=     -482.63854013  energy(sigma->0) =     -482.62705597

 d Force = 0.9670363E-03[-0.110E-02, 0.303E-02]  d Energy = 0.9531307E-03 0.139E-04
 d Force = 0.9492220E+00[ 0.960E+00, 0.938E+00]  d Ewald  = 0.9492480E+00-0.260E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  31/ 66
  Displacement:        1/  2
  Total:              61/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.89: real time    0.89
     LOOP+:  cpu time   41.55: real time   51.19


----------------------------------------- Iteration   63(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.77: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.86: real time    4.87

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.2010644E-05  (-0.3192227E-01)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5868440 magnetization 

 Broyden mixing:
  rms(total) = 0.15271E-01    rms(broyden)= 0.15214E-01
  rms(prec ) = 0.16731E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.90908168
  -Hartree energ DENC   =    -10132.70205891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33581455
  PAW double counting   =     28141.56100023   -28902.70111222
  entropy T*S    EENTRO =         0.01722701
  eigenvalues    EBANDS =     -2544.61230357
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62131610 eV

  energy without entropy =     -482.63854311  energy(sigma->0) =     -482.62705844


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   63(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.64: real time    5.65
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.72: real time    5.73

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) :-0.4288876E-04  (-0.1774088E-03)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5869310 magnetization 

 Broyden mixing:
  rms(total) = 0.92865E-02    rms(broyden)= 0.92832E-02
  rms(prec ) = 0.10142E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0928
  2.0928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.90908168
  -Hartree energ DENC   =    -10132.70457474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33598660
  PAW double counting   =     28141.83703903   -28902.97722339
  entropy T*S    EENTRO =         0.01723947
  eigenvalues    EBANDS =     -2544.60994277
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62135899 eV

  energy without entropy =     -482.63859846  energy(sigma->0) =     -482.62710548


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   63(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.55: real time    5.55
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.63: real time    5.64

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) : 0.2656861E-04  (-0.1348395E-04)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5868445 magnetization 

 Broyden mixing:
  rms(total) = 0.19274E-02    rms(broyden)= 0.19257E-02
  rms(prec ) = 0.23234E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6140
  0.8431  2.3849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.90908168
  -Hartree energ DENC   =    -10132.71419319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33676691
  PAW double counting   =     28142.09296419   -28903.23361922
  entropy T*S    EENTRO =         0.01725102
  eigenvalues    EBANDS =     -2544.60061894
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62133242 eV

  energy without entropy =     -482.63858345  energy(sigma->0) =     -482.62708277


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   63(   4)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.78: real time    5.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.86: real time    5.87

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) : 0.9597766E-06  (-0.2519340E-05)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5868719 magnetization 

 Broyden mixing:
  rms(total) = 0.72709E-03    rms(broyden)= 0.72643E-03
  rms(prec ) = 0.90864E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4626
  2.3442  0.9796  1.0640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.90908168
  -Hartree energ DENC   =    -10132.70762914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33650065
  PAW double counting   =     28142.14430461   -28903.28512995
  entropy T*S    EENTRO =         0.01725246
  eigenvalues    EBANDS =     -2544.60674689
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62133146 eV

  energy without entropy =     -482.63858392  energy(sigma->0) =     -482.62708228


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   63(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.63: real time    5.63
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.67: real time    5.69

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) : 0.2493844E-06  (-0.8607597E-06)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5868719 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.90908168
  -Hartree energ DENC   =    -10132.70287262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33633044
  PAW double counting   =     28142.16101047   -28903.30163513
  entropy T*S    EENTRO =         0.01725191
  eigenvalues    EBANDS =     -2544.61153309
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62133122 eV

  energy without entropy =     -482.63858313  energy(sigma->0) =     -482.62708185


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8691
   2-  1s   -505.8706
   3-  1s   -505.8689
   4-  1s   -505.8695
   5-  1s   -506.0268
   6-  1s   -506.0276
   7-  1s   -506.0263
   8-  1s   -506.0275
   9-  1s   -506.0310
  10-  1s   -506.0328
  11-  1s   -506.0317
  12-  1s   -506.0321
  13-  1s   -506.1466
  14-  1s   -506.1473
  15-  1s   -506.1463
  16-  1s   -506.1475
  17-  1s   -505.9647
  18-  1s   -505.9738
  19-  1s   -505.9736
  20-  1s   -505.9740
  21-  1s   -505.9269
  22-  1s   -505.9167
  23-  1s   -505.9165
  24-  1s   -505.9166
  25-  1s   -267.2570
  26-  1s   -267.2586
  27-  1s   -267.2567
  28-  1s   -267.2578
  29-  1s   -267.3734
  30-  1s   -267.3748
  31-  1s   -267.3735
  32-  1s   -267.3746
  33-  1s   -267.2751
  34-  1s   -267.2751
  35-  1s   -267.2750
  36-  1s   -267.2752
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3139
  70-  1s   -378.3146
  71-  1s   -378.3133
  72-  1s   -378.3145
  73-  1s   -376.6123
  74-  1s   -376.6141
  75-  1s   -376.6149
  76-  1s   -376.6139
  77-  1s  -9518.5413  2s  -1151.9854  2p   -997.6357  3s   -123.5696  3p    -77.7669
     
  78-  1s  -9518.5453  2s  -1151.9894  2p   -997.6396  3s   -123.5740  3p    -77.7714
     
  79-  1s  -9518.5439  2s  -1151.9879  2p   -997.6382  3s   -123.5721  3p    -77.7694
     
  80-  1s  -9518.5428  2s  -1151.9868  2p   -997.6371  3s   -123.5714  3p    -77.7688
     

 E-fermi :  -0.6834     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0697      2.00000
      2     -22.0260      2.00000
      3     -21.9419      2.00000
      4     -21.9397      2.00000
      5     -21.8687      2.00000
      6     -21.8676      2.00000
      7     -21.8358      2.00000
      8     -21.8237      2.00000
      9     -21.8091      2.00000
     10     -21.7903      2.00000
     11     -21.7845      2.00000
     12     -21.7678      2.00000
     13     -20.0416      2.00000
     14     -20.0343      2.00000
     15     -20.0316      2.00000
     16     -20.0309      2.00000
     17     -19.8458      2.00000
     18     -19.7951      2.00000
     19     -19.6586      2.00000
     20     -19.6541      2.00000
     21     -19.5996      2.00000
     22     -19.5812      2.00000
     23     -19.5568      2.00000
     24     -19.5431      2.00000
     25     -19.5189      2.00000
     26     -19.4689      2.00000
     27     -19.4676      2.00000
     28     -19.4651      2.00000
     29     -14.4692      2.00000
     30     -14.4681      2.00000
     31     -14.4615      2.00000
     32     -14.4606      2.00000
     33      -9.9367      2.00000
     34      -9.8827      2.00000
     35      -9.8638      2.00000
     36      -9.8052      2.00000
     37      -9.7414      2.00000
     38      -9.6707      2.00000
     39      -9.5969      2.00000
     40      -9.5912      2.00000
     41      -9.2702      2.00000
     42      -9.1525      2.00000
     43      -9.1300      2.00000
     44      -9.0391      2.00000
     45      -8.5982      2.00000
     46      -8.5966      2.00000
     47      -8.5916      2.00000
     48      -8.5706      2.00000
     49      -8.5230      2.00000
     50      -8.5217      2.00000
     51      -8.2616      2.00000
     52      -8.2449      2.00000
     53      -8.2317      2.00000
     54      -8.2244      2.00000
     55      -7.8152      2.00000
     56      -7.6450      2.00000
     57      -7.6283      2.00000
     58      -7.6092      2.00000
     59      -7.5384      2.00000
     60      -7.4427      2.00000
     61      -7.4294      2.00000
     62      -7.4198      2.00000
     63      -7.3524      2.00000
     64      -7.3363      2.00000
     65      -7.1524      2.00000
     66      -7.1367      2.00000
     67      -7.1290      2.00000
     68      -7.0485      2.00000
     69      -6.8061      2.00000
     70      -6.7701      2.00000
     71      -6.7395      2.00000
     72      -6.7281      2.00000
     73      -6.6529      2.00000
     74      -6.5489      2.00000
     75      -6.4861      2.00000
     76      -6.3971      2.00000
     77      -6.2659      2.00000
     78      -6.2070      2.00000
     79      -6.1109      2.00000
     80      -6.0835      2.00000
     81      -6.0539      2.00000
     82      -5.9081      2.00000
     83      -5.7580      2.00000
     84      -5.7163      2.00000
     85      -5.6816      2.00000
     86      -5.5983      2.00000
     87      -5.5751      2.00000
     88      -5.5554      2.00000
     89      -5.4951      2.00000
     90      -5.4483      2.00000
     91      -5.4177      2.00000
     92      -5.4026      2.00000
     93      -5.3019      2.00000
     94      -5.2337      2.00000
     95      -5.1435      2.00000
     96      -5.0659      2.00000
     97      -4.9868      2.00000
     98      -4.9593      2.00000
     99      -4.8247      2.00000
    100      -4.7701      2.00000
    101      -4.7549      2.00000
    102      -4.6333      2.00000
    103      -4.5854      2.00000
    104      -4.5693      2.00000
    105      -4.5184      2.00000
    106      -4.4822      2.00000
    107      -4.4395      2.00000
    108      -4.4192      2.00000
    109      -4.2607      2.00000
    110      -4.2433      2.00000
    111      -4.2038      2.00000
    112      -4.1356      2.00000
    113      -4.0996      2.00000
    114      -3.8960      2.00000
    115      -3.7726      2.00000
    116      -3.7674      2.00000
    117      -3.7468      2.00000
    118      -3.3499      2.00000
    119      -2.9820      2.00000
    120      -2.8441      2.00000
    121      -2.8110      2.00000
    122      -2.7218      2.00000
    123      -2.6725      2.00000
    124      -2.6627      2.00000
    125      -2.5900      2.00000
    126      -2.5057      2.00000
    127      -2.4767      2.00000
    128      -2.4441      2.00000
    129      -2.3617      2.00000
    130      -2.3131      2.00000
    131      -2.2918      2.00000
    132      -2.2899      2.00000
    133      -2.2030      2.00000
    134      -2.1689      2.00000
    135      -2.1078      2.00000
    136      -2.0877      2.00000
    137      -2.0761      2.00000
    138      -2.0560      2.00000
    139      -1.8707      2.00000
    140      -1.8645      2.00000
    141      -1.8263      2.00000
    142      -1.6535      2.00000
    143      -1.6414      2.00000
    144      -1.6301      2.00000
    145      -1.3527      2.00000
    146      -1.3063      2.00000
    147      -1.3057      2.00000
    148      -1.2427      2.00000
    149      -1.2411      2.00000
    150      -1.2141      2.00000
    151      -1.1647      2.00000
    152      -1.0576      2.00000
    153      -1.0273      2.00001
    154      -0.8159      2.06825
    155      -0.7470      1.87095
    156      -0.6972      1.23095
    157       3.5932      0.00000
    158       3.6315      0.00000
    159       3.6902      0.00000
    160       3.7625      0.00000
    161       3.7822      0.00000
    162       3.8886      0.00000
    163       4.0244      0.00000
    164       4.0732      0.00000
    165       4.1125      0.00000
    166       4.1267      0.00000
    167       4.2123      0.00000
    168       4.3934      0.00000
    169       4.6187      0.00000
    170       5.1042      0.00000
    171       5.7013      0.00000
    172       5.8616      0.00000
    173       6.0753      0.00000
    174       6.1393      0.00000
    175       6.3203      0.00000
    176       6.3978      0.00000
    177       6.5799      0.00000
    178       6.5969      0.00000
    179       6.7142      0.00000
    180       6.7666      0.00000
    181       6.8670      0.00000
    182       7.1123      0.00000
    183       7.1319      0.00000
    184       7.4108      0.00000
    185       7.4691      0.00000
    186       7.6089      0.00000
    187       7.7298      0.00000
    188       7.7437      0.00000
    189       7.8675      0.00000
    190       7.9197      0.00000
    191       8.0114      0.00000
    192       8.2311      0.00000
    193       8.2318      0.00000
    194       8.2660      0.00000
    195       8.3173      0.00000
    196       8.4373      0.00000
    197       8.5588      0.00000
    198       8.7080      0.00000
    199       8.7354      0.00000
    200       8.7652      0.00000
    201       8.9239      0.00000
    202       9.0863      0.00000
    203       9.2599      0.00000
    204       9.2762      0.00000
    205       9.2805      0.00000
    206       9.3795      0.00000
    207       9.4437      0.00000
    208       9.5958      0.00000
    209       9.7442      0.00000
    210       9.7473      0.00000
    211       9.7596      0.00000
    212       9.9039      0.00000
    213       9.9962      0.00000
    214      10.1726      0.00000
    215      10.1798      0.00000
    216      10.1928      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0434      2.00000
      2     -22.0048      2.00000
      3     -21.9830      2.00000
      4     -21.9604      2.00000
      5     -21.8563      2.00000
      6     -21.8541      2.00000
      7     -21.8365      2.00000
      8     -21.8299      2.00000
      9     -21.8075      2.00000
     10     -21.8001      2.00000
     11     -21.7819      2.00000
     12     -21.7721      2.00000
     13     -20.0387      2.00000
     14     -20.0341      2.00000
     15     -20.0334      2.00000
     16     -20.0315      2.00000
     17     -19.8038      2.00000
     18     -19.7603      2.00000
     19     -19.7130      2.00000
     20     -19.6909      2.00000
     21     -19.5786      2.00000
     22     -19.5610      2.00000
     23     -19.5506      2.00000
     24     -19.5424      2.00000
     25     -19.5157      2.00000
     26     -19.4891      2.00000
     27     -19.4735      2.00000
     28     -19.4723      2.00000
     29     -14.4672      2.00000
     30     -14.4660      2.00000
     31     -14.4634      2.00000
     32     -14.4622      2.00000
     33      -9.9206      2.00000
     34      -9.8907      2.00000
     35      -9.8384      2.00000
     36      -9.8096      2.00000
     37      -9.7193      2.00000
     38      -9.6562      2.00000
     39      -9.6427      2.00000
     40      -9.6176      2.00000
     41      -9.2394      2.00000
     42      -9.1815      2.00000
     43      -9.0573      2.00000
     44      -9.0245      2.00000
     45      -8.6119      2.00000
     46      -8.6026      2.00000
     47      -8.5881      2.00000
     48      -8.5779      2.00000
     49      -8.4774      2.00000
     50      -8.4173      2.00000
     51      -8.2999      2.00000
     52      -8.2588      2.00000
     53      -8.2431      2.00000
     54      -8.1905      2.00000
     55      -8.1112      2.00000
     56      -7.9647      2.00000
     57      -7.5915      2.00000
     58      -7.5276      2.00000
     59      -7.4516      2.00000
     60      -7.4188      2.00000
     61      -7.4183      2.00000
     62      -7.3911      2.00000
     63      -7.3870      2.00000
     64      -7.3548      2.00000
     65      -7.1425      2.00000
     66      -7.1296      2.00000
     67      -7.0798      2.00000
     68      -7.0572      2.00000
     69      -6.7839      2.00000
     70      -6.7308      2.00000
     71      -6.6838      2.00000
     72      -6.6362      2.00000
     73      -6.5885      2.00000
     74      -6.5625      2.00000
     75      -6.4219      2.00000
     76      -6.3957      2.00000
     77      -6.3056      2.00000
     78      -6.2468      2.00000
     79      -6.2132      2.00000
     80      -6.1391      2.00000
     81      -5.9831      2.00000
     82      -5.8491      2.00000
     83      -5.8429      2.00000
     84      -5.7271      2.00000
     85      -5.6906      2.00000
     86      -5.6157      2.00000
     87      -5.5826      2.00000
     88      -5.5569      2.00000
     89      -5.5081      2.00000
     90      -5.4913      2.00000
     91      -5.4290      2.00000
     92      -5.4175      2.00000
     93      -5.1949      2.00000
     94      -5.1613      2.00000
     95      -5.1486      2.00000
     96      -5.0747      2.00000
     97      -4.8647      2.00000
     98      -4.8117      2.00000
     99      -4.7858      2.00000
    100      -4.6900      2.00000
    101      -4.6797      2.00000
    102      -4.6267      2.00000
    103      -4.6241      2.00000
    104      -4.5685      2.00000
    105      -4.5652      2.00000
    106      -4.5120      2.00000
    107      -4.4950      2.00000
    108      -4.4376      2.00000
    109      -4.2506      2.00000
    110      -4.2292      2.00000
    111      -4.1598      2.00000
    112      -4.1438      2.00000
    113      -4.1038      2.00000
    114      -4.0447      2.00000
    115      -4.0240      2.00000
    116      -3.9785      2.00000
    117      -3.6308      2.00000
    118      -3.2887      2.00000
    119      -3.2719      2.00000
    120      -3.1069      2.00000
    121      -2.6451      2.00000
    122      -2.6420      2.00000
    123      -2.5921      2.00000
    124      -2.5401      2.00000
    125      -2.4784      2.00000
    126      -2.4320      2.00000
    127      -2.3998      2.00000
    128      -2.3961      2.00000
    129      -2.3101      2.00000
    130      -2.2704      2.00000
    131      -2.2414      2.00000
    132      -2.2008      2.00000
    133      -2.1933      2.00000
    134      -2.1642      2.00000
    135      -2.1446      2.00000
    136      -2.1196      2.00000
    137      -2.0768      2.00000
    138      -2.0140      2.00000
    139      -1.9757      2.00000
    140      -1.8604      2.00000
    141      -1.8552      2.00000
    142      -1.7262      2.00000
    143      -1.6652      2.00000
    144      -1.6591      2.00000
    145      -1.3643      2.00000
    146      -1.2940      2.00000
    147      -1.2855      2.00000
    148      -1.2709      2.00000
    149      -1.1883      2.00000
    150      -1.1798      2.00000
    151      -1.0917      2.00000
    152      -1.0399      2.00001
    153      -0.9925      2.00011
    154      -0.9057      2.00729
    155      -0.8506      2.03963
    156      -0.8218      2.06468
    157       3.6023      0.00000
    158       3.6725      0.00000
    159       3.7487      0.00000
    160       3.8150      0.00000
    161       3.8478      0.00000
    162       3.8710      0.00000
    163       3.9509      0.00000
    164       3.9861      0.00000
    165       4.0921      0.00000
    166       4.1537      0.00000
    167       4.2205      0.00000
    168       4.3350      0.00000
    169       4.8226      0.00000
    170       5.2865      0.00000
    171       5.2947      0.00000
    172       5.6494      0.00000
    173       6.0306      0.00000
    174       6.0922      0.00000
    175       6.2619      0.00000
    176       6.3010      0.00000
    177       6.5860      0.00000
    178       6.6040      0.00000
    179       6.7461      0.00000
    180       6.8537      0.00000
    181       6.9324      0.00000
    182       7.0516      0.00000
    183       7.1389      0.00000
    184       7.2957      0.00000
    185       7.4433      0.00000
    186       7.5846      0.00000
    187       7.6260      0.00000
    188       7.8729      0.00000
    189       7.9655      0.00000
    190       7.9949      0.00000
    191       8.1636      0.00000
    192       8.1972      0.00000
    193       8.3446      0.00000
    194       8.4211      0.00000
    195       8.4651      0.00000
    196       8.5282      0.00000
    197       8.6287      0.00000
    198       8.7006      0.00000
    199       8.7917      0.00000
    200       8.9026      0.00000
    201       9.0014      0.00000
    202       9.1243      0.00000
    203       9.1625      0.00000
    204       9.2239      0.00000
    205       9.2466      0.00000
    206       9.2980      0.00000
    207       9.3238      0.00000
    208       9.5387      0.00000
    209       9.6526      0.00000
    210       9.7175      0.00000
    211       9.9637      0.00000
    212      10.0209      0.00000
    213      10.0672      0.00000
    214      10.0992      0.00000
    215      10.1433      0.00000
    216      10.1593      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0390      2.00000
      2     -22.0118      2.00000
      3     -21.9328      2.00000
      4     -21.9310      2.00000
      5     -21.9010      2.00000
      6     -21.8938      2.00000
      7     -21.8296      2.00000
      8     -21.8248      2.00000
      9     -21.8077      2.00000
     10     -21.7993      2.00000
     11     -21.7891      2.00000
     12     -21.7743      2.00000
     13     -20.0365      2.00000
     14     -20.0327      2.00000
     15     -20.0319      2.00000
     16     -20.0315      2.00000
     17     -19.8132      2.00000
     18     -19.7782      2.00000
     19     -19.6558      2.00000
     20     -19.6464      2.00000
     21     -19.6378      2.00000
     22     -19.6328      2.00000
     23     -19.5353      2.00000
     24     -19.5311      2.00000
     25     -19.4994      2.00000
     26     -19.4783      2.00000
     27     -19.4733      2.00000
     28     -19.4714      2.00000
     29     -14.4670      2.00000
     30     -14.4662      2.00000
     31     -14.4630      2.00000
     32     -14.4623      2.00000
     33      -9.8449      2.00000
     34      -9.7943      2.00000
     35      -9.7737      2.00000
     36      -9.7057      2.00000
     37      -9.6742      2.00000
     38      -9.6376      2.00000
     39      -9.5733      2.00000
     40      -9.5264      2.00000
     41      -9.4223      2.00000
     42      -9.2919      2.00000
     43      -9.2449      2.00000
     44      -9.2041      2.00000
     45      -8.7071      2.00000
     46      -8.6967      2.00000
     47      -8.5779      2.00000
     48      -8.5746      2.00000
     49      -8.4447      2.00000
     50      -8.4289      2.00000
     51      -8.2641      2.00000
     52      -8.2582      2.00000
     53      -8.2115      2.00000
     54      -8.1838      2.00000
     55      -8.0537      2.00000
     56      -7.9379      2.00000
     57      -7.5542      2.00000
     58      -7.5182      2.00000
     59      -7.4889      2.00000
     60      -7.4620      2.00000
     61      -7.4230      2.00000
     62      -7.3791      2.00000
     63      -7.3590      2.00000
     64      -7.3423      2.00000
     65      -7.1015      2.00000
     66      -7.0994      2.00000
     67      -7.0726      2.00000
     68      -7.0375      2.00000
     69      -6.7315      2.00000
     70      -6.6749      2.00000
     71      -6.6702      2.00000
     72      -6.6217      2.00000
     73      -6.5955      2.00000
     74      -6.5835      2.00000
     75      -6.4890      2.00000
     76      -6.4871      2.00000
     77      -6.3049      2.00000
     78      -6.3009      2.00000
     79      -6.2253      2.00000
     80      -6.2186      2.00000
     81      -6.0023      2.00000
     82      -5.9205      2.00000
     83      -5.7785      2.00000
     84      -5.7514      2.00000
     85      -5.6539      2.00000
     86      -5.5925      2.00000
     87      -5.5802      2.00000
     88      -5.5472      2.00000
     89      -5.5110      2.00000
     90      -5.4606      2.00000
     91      -5.4117      2.00000
     92      -5.3734      2.00000
     93      -5.2125      2.00000
     94      -5.1964      2.00000
     95      -5.0999      2.00000
     96      -5.0976      2.00000
     97      -4.8520      2.00000
     98      -4.8308      2.00000
     99      -4.7711      2.00000
    100      -4.7238      2.00000
    101      -4.6762      2.00000
    102      -4.6631      2.00000
    103      -4.6123      2.00000
    104      -4.5618      2.00000
    105      -4.5480      2.00000
    106      -4.5125      2.00000
    107      -4.4852      2.00000
    108      -4.4493      2.00000
    109      -4.2620      2.00000
    110      -4.2408      2.00000
    111      -4.2062      2.00000
    112      -4.2032      2.00000
    113      -4.1597      2.00000
    114      -4.0607      2.00000
    115      -4.0584      2.00000
    116      -4.0022      2.00000
    117      -3.4911      2.00000
    118      -3.2128      2.00000
    119      -3.0638      2.00000
    120      -2.9918      2.00000
    121      -2.6187      2.00000
    122      -2.6130      2.00000
    123      -2.5437      2.00000
    124      -2.5341      2.00000
    125      -2.4471      2.00000
    126      -2.4230      2.00000
    127      -2.4095      2.00000
    128      -2.3028      2.00000
    129      -2.3022      2.00000
    130      -2.2641      2.00000
    131      -2.2502      2.00000
    132      -2.1939      2.00000
    133      -2.1832      2.00000
    134      -2.1649      2.00000
    135      -2.1172      2.00000
    136      -2.1048      2.00000
    137      -2.0178      2.00000
    138      -2.0162      2.00000
    139      -1.9465      2.00000
    140      -1.9214      2.00000
    141      -1.8356      2.00000
    142      -1.8176      2.00000
    143      -1.7745      2.00000
    144      -1.7217      2.00000
    145      -1.4764      2.00000
    146      -1.4475      2.00000
    147      -1.2747      2.00000
    148      -1.2677      2.00000
    149      -1.1782      2.00000
    150      -1.1451      2.00000
    151      -1.0650      2.00000
    152      -1.0283      2.00001
    153      -1.0069      2.00005
    154      -0.8854      2.01501
    155      -0.8639      2.02853
    156      -0.8229      2.06394
    157       3.5488      0.00000
    158       3.5729      0.00000
    159       3.7211      0.00000
    160       3.7602      0.00000
    161       3.8010      0.00000
    162       3.8594      0.00000
    163       3.9237      0.00000
    164       3.9590      0.00000
    165       4.1974      0.00000
    166       4.2076      0.00000
    167       4.2904      0.00000
    168       4.3684      0.00000
    169       4.9102      0.00000
    170       5.3493      0.00000
    171       5.5834      0.00000
    172       5.7681      0.00000
    173       6.0287      0.00000
    174       6.1449      0.00000
    175       6.1584      0.00000
    176       6.3168      0.00000
    177       6.3362      0.00000
    178       6.4096      0.00000
    179       6.5725      0.00000
    180       6.7101      0.00000
    181       6.9478      0.00000
    182       6.9756      0.00000
    183       7.1227      0.00000
    184       7.1961      0.00000
    185       7.6629      0.00000
    186       7.6817      0.00000
    187       7.8115      0.00000
    188       7.9210      0.00000
    189       7.9328      0.00000
    190       8.0562      0.00000
    191       8.0911      0.00000
    192       8.1277      0.00000
    193       8.2218      0.00000
    194       8.2389      0.00000
    195       8.3941      0.00000
    196       8.5069      0.00000
    197       8.5414      0.00000
    198       8.6676      0.00000
    199       8.8127      0.00000
    200       8.8986      0.00000
    201       8.9013      0.00000
    202       9.0838      0.00000
    203       9.1813      0.00000
    204       9.2054      0.00000
    205       9.2533      0.00000
    206       9.4710      0.00000
    207       9.5545      0.00000
    208       9.6827      0.00000
    209       9.7508      0.00000
    210       9.8044      0.00000
    211       9.8837      0.00000
    212       9.9215      0.00000
    213       9.9918      0.00000
    214      10.0898      0.00000
    215      10.1249      0.00000
    216      10.2167      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9938      2.00000
      3     -21.9661      2.00000
      4     -21.9525      2.00000
      5     -21.8788      2.00000
      6     -21.8759      2.00000
      7     -21.8430      2.00000
      8     -21.8358      2.00000
      9     -21.8127      2.00000
     10     -21.8018      2.00000
     11     -21.7855      2.00000
     12     -21.7763      2.00000
     13     -20.0352      2.00000
     14     -20.0332      2.00000
     15     -20.0320      2.00000
     16     -20.0314      2.00000
     17     -19.7783      2.00000
     18     -19.7494      2.00000
     19     -19.7001      2.00000
     20     -19.6827      2.00000
     21     -19.6028      2.00000
     22     -19.6019      2.00000
     23     -19.5475      2.00000
     24     -19.5456      2.00000
     25     -19.5067      2.00000
     26     -19.5010      2.00000
     27     -19.4692      2.00000
     28     -19.4641      2.00000
     29     -14.4660      2.00000
     30     -14.4651      2.00000
     31     -14.4639      2.00000
     32     -14.4631      2.00000
     33      -9.8351      2.00000
     34      -9.8052      2.00000
     35      -9.7552      2.00000
     36      -9.7152      2.00000
     37      -9.6382      2.00000
     38      -9.6261      2.00000
     39      -9.5851      2.00000
     40      -9.5589      2.00000
     41      -9.3849      2.00000
     42      -9.2987      2.00000
     43      -9.2657      2.00000
     44      -9.2205      2.00000
     45      -8.7177      2.00000
     46      -8.7062      2.00000
     47      -8.5842      2.00000
     48      -8.5761      2.00000
     49      -8.4109      2.00000
     50      -8.3600      2.00000
     51      -8.3024      2.00000
     52      -8.2771      2.00000
     53      -8.2105      2.00000
     54      -8.1350      2.00000
     55      -8.1130      2.00000
     56      -7.9868      2.00000
     57      -7.5385      2.00000
     58      -7.5197      2.00000
     59      -7.4930      2.00000
     60      -7.4697      2.00000
     61      -7.3986      2.00000
     62      -7.3756      2.00000
     63      -7.3633      2.00000
     64      -7.3448      2.00000
     65      -7.0973      2.00000
     66      -7.0901      2.00000
     67      -7.0760      2.00000
     68      -7.0472      2.00000
     69      -6.7525      2.00000
     70      -6.6884      2.00000
     71      -6.6777      2.00000
     72      -6.6443      2.00000
     73      -6.5743      2.00000
     74      -6.5545      2.00000
     75      -6.4766      2.00000
     76      -6.4295      2.00000
     77      -6.3231      2.00000
     78      -6.3091      2.00000
     79      -6.2452      2.00000
     80      -6.2018      2.00000
     81      -5.9886      2.00000
     82      -5.9266      2.00000
     83      -5.8116      2.00000
     84      -5.7784      2.00000
     85      -5.6413      2.00000
     86      -5.6086      2.00000
     87      -5.5737      2.00000
     88      -5.5399      2.00000
     89      -5.5037      2.00000
     90      -5.4849      2.00000
     91      -5.4173      2.00000
     92      -5.3657      2.00000
     93      -5.2237      2.00000
     94      -5.1641      2.00000
     95      -5.1192      2.00000
     96      -5.1048      2.00000
     97      -4.8884      2.00000
     98      -4.8300      2.00000
     99      -4.7762      2.00000
    100      -4.7386      2.00000
    101      -4.6970      2.00000
    102      -4.6691      2.00000
    103      -4.6252      2.00000
    104      -4.6128      2.00000
    105      -4.5841      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4262      2.00000
    109      -4.2664      2.00000
    110      -4.2483      2.00000
    111      -4.2406      2.00000
    112      -4.2168      2.00000
    113      -4.1155      2.00000
    114      -4.0408      2.00000
    115      -4.0114      2.00000
    116      -3.8819      2.00000
    117      -3.3346      2.00000
    118      -3.1310      2.00000
    119      -2.9355      2.00000
    120      -2.8807      2.00000
    121      -2.8044      2.00000
    122      -2.7641      2.00000
    123      -2.6223      2.00000
    124      -2.5361      2.00000
    125      -2.4788      2.00000
    126      -2.4234      2.00000
    127      -2.3661      2.00000
    128      -2.3337      2.00000
    129      -2.2983      2.00000
    130      -2.2734      2.00000
    131      -2.2436      2.00000
    132      -2.2127      2.00000
    133      -2.1747      2.00000
    134      -2.1128      2.00000
    135      -2.0780      2.00000
    136      -2.0491      2.00000
    137      -2.0134      2.00000
    138      -1.9911      2.00000
    139      -1.9607      2.00000
    140      -1.9285      2.00000
    141      -1.8613      2.00000
    142      -1.8005      2.00000
    143      -1.7548      2.00000
    144      -1.7387      2.00000
    145      -1.4827      2.00000
    146      -1.4480      2.00000
    147      -1.3477      2.00000
    148      -1.2878      2.00000
    149      -1.2341      2.00000
    150      -1.1687      2.00000
    151      -1.1343      2.00000
    152      -1.1055      2.00000
    153      -0.9553      2.00083
    154      -0.8919      2.01205
    155      -0.8307      2.05771
    156      -0.7746      2.02681
    157       3.5949      0.00000
    158       3.6408      0.00000
    159       3.7019      0.00000
    160       3.7614      0.00000
    161       3.8256      0.00000
    162       3.8762      0.00000
    163       3.9043      0.00000
    164       3.9473      0.00000
    165       4.1304      0.00000
    166       4.2172      0.00000
    167       4.2625      0.00000
    168       4.3323      0.00000
    169       5.0668      0.00000
    170       5.4360      0.00000
    171       5.5027      0.00000
    172       5.7119      0.00000
    173       5.8476      0.00000
    174       5.9902      0.00000
    175       6.0466      0.00000
    176       6.1664      0.00000
    177       6.3449      0.00000
    178       6.3971      0.00000
    179       6.4612      0.00000
    180       6.6025      0.00000
    181       7.0559      0.00000
    182       7.1060      0.00000
    183       7.2677      0.00000
    184       7.3396      0.00000
    185       7.6653      0.00000
    186       7.7634      0.00000
    187       7.8527      0.00000
    188       7.9515      0.00000
    189       8.0367      0.00000
    190       8.0690      0.00000
    191       8.1411      0.00000
    192       8.2210      0.00000
    193       8.3412      0.00000
    194       8.3693      0.00000
    195       8.4287      0.00000
    196       8.4793      0.00000
    197       8.6136      0.00000
    198       8.6652      0.00000
    199       8.8261      0.00000
    200       8.9430      0.00000
    201       9.0517      0.00000
    202       9.1140      0.00000
    203       9.1683      0.00000
    204       9.2761      0.00000
    205       9.3039      0.00000
    206       9.4125      0.00000
    207       9.5094      0.00000
    208       9.5722      0.00000
    209       9.6624      0.00000
    210       9.7460      0.00000
    211       9.8149      0.00000
    212       9.8996      0.00000
    213       9.9871      0.00000
    214      10.0331      0.00000
    215      10.1088      0.00000
    216      10.1506      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0434      2.00000
      2     -22.0048      2.00000
      3     -21.9830      2.00000
      4     -21.9604      2.00000
      5     -21.8566      2.00000
      6     -21.8538      2.00000
      7     -21.8364      2.00000
      8     -21.8301      2.00000
      9     -21.8076      2.00000
     10     -21.8000      2.00000
     11     -21.7819      2.00000
     12     -21.7721      2.00000
     13     -20.0388      2.00000
     14     -20.0340      2.00000
     15     -20.0333      2.00000
     16     -20.0316      2.00000
     17     -19.8038      2.00000
     18     -19.7603      2.00000
     19     -19.7130      2.00000
     20     -19.6909      2.00000
     21     -19.5786      2.00000
     22     -19.5609      2.00000
     23     -19.5506      2.00000
     24     -19.5425      2.00000
     25     -19.5158      2.00000
     26     -19.4891      2.00000
     27     -19.4735      2.00000
     28     -19.4722      2.00000
     29     -14.4673      2.00000
     30     -14.4660      2.00000
     31     -14.4634      2.00000
     32     -14.4622      2.00000
     33      -9.9205      2.00000
     34      -9.8907      2.00000
     35      -9.8383      2.00000
     36      -9.8097      2.00000
     37      -9.7192      2.00000
     38      -9.6564      2.00000
     39      -9.6427      2.00000
     40      -9.6175      2.00000
     41      -9.2393      2.00000
     42      -9.1817      2.00000
     43      -9.0571      2.00000
     44      -9.0246      2.00000
     45      -8.6120      2.00000
     46      -8.6026      2.00000
     47      -8.5880      2.00000
     48      -8.5779      2.00000
     49      -8.4775      2.00000
     50      -8.4171      2.00000
     51      -8.2998      2.00000
     52      -8.2587      2.00000
     53      -8.2431      2.00000
     54      -8.1904      2.00000
     55      -8.1112      2.00000
     56      -7.9647      2.00000
     57      -7.5914      2.00000
     58      -7.5274      2.00000
     59      -7.4521      2.00000
     60      -7.4186      2.00000
     61      -7.4182      2.00000
     62      -7.3912      2.00000
     63      -7.3868      2.00000
     64      -7.3549      2.00000
     65      -7.1427      2.00000
     66      -7.1294      2.00000
     67      -7.0796      2.00000
     68      -7.0573      2.00000
     69      -6.7840      2.00000
     70      -6.7305      2.00000
     71      -6.6842      2.00000
     72      -6.6362      2.00000
     73      -6.5880      2.00000
     74      -6.5626      2.00000
     75      -6.4218      2.00000
     76      -6.3956      2.00000
     77      -6.3065      2.00000
     78      -6.2467      2.00000
     79      -6.2129      2.00000
     80      -6.1391      2.00000
     81      -5.9831      2.00000
     82      -5.8488      2.00000
     83      -5.8429      2.00000
     84      -5.7272      2.00000
     85      -5.6905      2.00000
     86      -5.6159      2.00000
     87      -5.5828      2.00000
     88      -5.5567      2.00000
     89      -5.5081      2.00000
     90      -5.4914      2.00000
     91      -5.4290      2.00000
     92      -5.4173      2.00000
     93      -5.1952      2.00000
     94      -5.1611      2.00000
     95      -5.1486      2.00000
     96      -5.0747      2.00000
     97      -4.8656      2.00000
     98      -4.8107      2.00000
     99      -4.7858      2.00000
    100      -4.6900      2.00000
    101      -4.6795      2.00000
    102      -4.6267      2.00000
    103      -4.6243      2.00000
    104      -4.5689      2.00000
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    107      -4.4950      2.00000
    108      -4.4377      2.00000
    109      -4.2511      2.00000
    110      -4.2287      2.00000
    111      -4.1596      2.00000
    112      -4.1438      2.00000
    113      -4.1039      2.00000
    114      -4.0451      2.00000
    115      -4.0237      2.00000
    116      -3.9783      2.00000
    117      -3.6307      2.00000
    118      -3.2887      2.00000
    119      -3.2718      2.00000
    120      -3.1071      2.00000
    121      -2.6445      2.00000
    122      -2.6425      2.00000
    123      -2.5926      2.00000
    124      -2.5397      2.00000
    125      -2.4779      2.00000
    126      -2.4322      2.00000
    127      -2.4001      2.00000
    128      -2.3956      2.00000
    129      -2.3096      2.00000
    130      -2.2704      2.00000
    131      -2.2417      2.00000
    132      -2.2005      2.00000
    133      -2.1942      2.00000
    134      -2.1645      2.00000
    135      -2.1447      2.00000
    136      -2.1195      2.00000
    137      -2.0775      2.00000
    138      -2.0134      2.00000
    139      -1.9756      2.00000
    140      -1.8603      2.00000
    141      -1.8549      2.00000
    142      -1.7263      2.00000
    143      -1.6653      2.00000
    144      -1.6591      2.00000
    145      -1.3644      2.00000
    146      -1.2940      2.00000
    147      -1.2857      2.00000
    148      -1.2708      2.00000
    149      -1.1886      2.00000
    150      -1.1794      2.00000
    151      -1.0916      2.00000
    152      -1.0402      2.00001
    153      -0.9923      2.00011
    154      -0.9056      2.00733
    155      -0.8506      2.03959
    156      -0.8219      2.06465
    157       3.6025      0.00000
    158       3.6722      0.00000
    159       3.7486      0.00000
    160       3.8148      0.00000
    161       3.8476      0.00000
    162       3.8717      0.00000
    163       3.9507      0.00000
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    167       4.2202      0.00000
    168       4.3352      0.00000
    169       4.8228      0.00000
    170       5.2862      0.00000
    171       5.2946      0.00000
    172       5.6496      0.00000
    173       6.0301      0.00000
    174       6.0917      0.00000
    175       6.2627      0.00000
    176       6.3024      0.00000
    177       6.5861      0.00000
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    180       6.8534      0.00000
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    182       7.0512      0.00000
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    184       7.2962      0.00000
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    186       7.5845      0.00000
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    194       8.4214      0.00000
    195       8.4650      0.00000
    196       8.5280      0.00000
    197       8.6287      0.00000
    198       8.7022      0.00000
    199       8.7912      0.00000
    200       8.9031      0.00000
    201       9.0016      0.00000
    202       9.1236      0.00000
    203       9.1620      0.00000
    204       9.2237      0.00000
    205       9.2476      0.00000
    206       9.2977      0.00000
    207       9.3228      0.00000
    208       9.5389      0.00000
    209       9.6531      0.00000
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    211       9.9643      0.00000
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    213      10.0678      0.00000
    214      10.0992      0.00000
    215      10.1426      0.00000
    216      10.1584      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9525      2.00000
      5     -21.8785      2.00000
      6     -21.8765      2.00000
      7     -21.8426      2.00000
      8     -21.8361      2.00000
      9     -21.8129      2.00000
     10     -21.8016      2.00000
     11     -21.7856      2.00000
     12     -21.7762      2.00000
     13     -20.0353      2.00000
     14     -20.0330      2.00000
     15     -20.0321      2.00000
     16     -20.0314      2.00000
     17     -19.7783      2.00000
     18     -19.7494      2.00000
     19     -19.7001      2.00000
     20     -19.6827      2.00000
     21     -19.6027      2.00000
     22     -19.6020      2.00000
     23     -19.5474      2.00000
     24     -19.5459      2.00000
     25     -19.5067      2.00000
     26     -19.5009      2.00000
     27     -19.4688      2.00000
     28     -19.4645      2.00000
     29     -14.4660      2.00000
     30     -14.4652      2.00000
     31     -14.4639      2.00000
     32     -14.4631      2.00000
     33      -9.8352      2.00000
     34      -9.8049      2.00000
     35      -9.7554      2.00000
     36      -9.7153      2.00000
     37      -9.6378      2.00000
     38      -9.6263      2.00000
     39      -9.5849      2.00000
     40      -9.5592      2.00000
     41      -9.3849      2.00000
     42      -9.2989      2.00000
     43      -9.2657      2.00000
     44      -9.2203      2.00000
     45      -8.7177      2.00000
     46      -8.7062      2.00000
     47      -8.5844      2.00000
     48      -8.5759      2.00000
     49      -8.4114      2.00000
     50      -8.3597      2.00000
     51      -8.3025      2.00000
     52      -8.2769      2.00000
     53      -8.2103      2.00000
     54      -8.1351      2.00000
     55      -8.1130      2.00000
     56      -7.9866      2.00000
     57      -7.5389      2.00000
     58      -7.5196      2.00000
     59      -7.4928      2.00000
     60      -7.4696      2.00000
     61      -7.3987      2.00000
     62      -7.3759      2.00000
     63      -7.3632      2.00000
     64      -7.3447      2.00000
     65      -7.0974      2.00000
     66      -7.0906      2.00000
     67      -7.0754      2.00000
     68      -7.0473      2.00000
     69      -6.7527      2.00000
     70      -6.6884      2.00000
     71      -6.6778      2.00000
     72      -6.6443      2.00000
     73      -6.5739      2.00000
     74      -6.5544      2.00000
     75      -6.4765      2.00000
     76      -6.4294      2.00000
     77      -6.3227      2.00000
     78      -6.3090      2.00000
     79      -6.2453      2.00000
     80      -6.2026      2.00000
     81      -5.9889      2.00000
     82      -5.9266      2.00000
     83      -5.8110      2.00000
     84      -5.7789      2.00000
     85      -5.6412      2.00000
     86      -5.6088      2.00000
     87      -5.5737      2.00000
     88      -5.5395      2.00000
     89      -5.5032      2.00000
     90      -5.4855      2.00000
     91      -5.4171      2.00000
     92      -5.3655      2.00000
     93      -5.2240      2.00000
     94      -5.1643      2.00000
     95      -5.1193      2.00000
     96      -5.1048      2.00000
     97      -4.8882      2.00000
     98      -4.8298      2.00000
     99      -4.7770      2.00000
    100      -4.7386      2.00000
    101      -4.6962      2.00000
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    114      -4.0412      2.00000
    115      -4.0114      2.00000
    116      -3.8820      2.00000
    117      -3.3347      2.00000
    118      -3.1310      2.00000
    119      -2.9353      2.00000
    120      -2.8808      2.00000
    121      -2.8041      2.00000
    122      -2.7641      2.00000
    123      -2.6225      2.00000
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    125      -2.4785      2.00000
    126      -2.4232      2.00000
    127      -2.3666      2.00000
    128      -2.3340      2.00000
    129      -2.2982      2.00000
    130      -2.2732      2.00000
    131      -2.2437      2.00000
    132      -2.2129      2.00000
    133      -2.1744      2.00000
    134      -2.1131      2.00000
    135      -2.0784      2.00000
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    138      -1.9910      2.00000
    139      -1.9612      2.00000
    140      -1.9286      2.00000
    141      -1.8613      2.00000
    142      -1.8006      2.00000
    143      -1.7546      2.00000
    144      -1.7385      2.00000
    145      -1.4824      2.00000
    146      -1.4483      2.00000
    147      -1.3475      2.00000
    148      -1.2885      2.00000
    149      -1.2334      2.00000
    150      -1.1689      2.00000
    151      -1.1340      2.00000
    152      -1.1050      2.00000
    153      -0.9562      2.00079
    154      -0.8914      2.01226
    155      -0.8306      2.05782
    156      -0.7748      2.02746
    157       3.5958      0.00000
    158       3.6398      0.00000
    159       3.7012      0.00000
    160       3.7618      0.00000
    161       3.8256      0.00000
    162       3.8752      0.00000
    163       3.9055      0.00000
    164       3.9475      0.00000
    165       4.1314      0.00000
    166       4.2145      0.00000
    167       4.2645      0.00000
    168       4.3317      0.00000
    169       5.0681      0.00000
    170       5.4337      0.00000
    171       5.5033      0.00000
    172       5.7117      0.00000
    173       5.8464      0.00000
    174       5.9909      0.00000
    175       6.0471      0.00000
    176       6.1663      0.00000
    177       6.3459      0.00000
    178       6.3969      0.00000
    179       6.4602      0.00000
    180       6.6040      0.00000
    181       7.0549      0.00000
    182       7.1062      0.00000
    183       7.2681      0.00000
    184       7.3401      0.00000
    185       7.6647      0.00000
    186       7.7641      0.00000
    187       7.8532      0.00000
    188       7.9513      0.00000
    189       8.0366      0.00000
    190       8.0697      0.00000
    191       8.1403      0.00000
    192       8.2211      0.00000
    193       8.3415      0.00000
    194       8.3686      0.00000
    195       8.4280      0.00000
    196       8.4790      0.00000
    197       8.6133      0.00000
    198       8.6652      0.00000
    199       8.8275      0.00000
    200       8.9431      0.00000
    201       9.0520      0.00000
    202       9.1142      0.00000
    203       9.1672      0.00000
    204       9.2747      0.00000
    205       9.3029      0.00000
    206       9.4122      0.00000
    207       9.5113      0.00000
    208       9.5725      0.00000
    209       9.6614      0.00000
    210       9.7467      0.00000
    211       9.8143      0.00000
    212       9.8996      0.00000
    213       9.9872      0.00000
    214      10.0333      0.00000
    215      10.1087      0.00000
    216      10.1510      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0390      2.00000
      2     -22.0118      2.00000
      3     -21.9328      2.00000
      4     -21.9310      2.00000
      5     -21.9007      2.00000
      6     -21.8940      2.00000
      7     -21.8306      2.00000
      8     -21.8241      2.00000
      9     -21.8071      2.00000
     10     -21.7997      2.00000
     11     -21.7891      2.00000
     12     -21.7744      2.00000
     13     -20.0364      2.00000
     14     -20.0329      2.00000
     15     -20.0319      2.00000
     16     -20.0314      2.00000
     17     -19.8132      2.00000
     18     -19.7782      2.00000
     19     -19.6555      2.00000
     20     -19.6464      2.00000
     21     -19.6376      2.00000
     22     -19.6331      2.00000
     23     -19.5348      2.00000
     24     -19.5320      2.00000
     25     -19.4988      2.00000
     26     -19.4784      2.00000
     27     -19.4733      2.00000
     28     -19.4715      2.00000
     29     -14.4670      2.00000
     30     -14.4662      2.00000
     31     -14.4631      2.00000
     32     -14.4623      2.00000
     33      -9.8447      2.00000
     34      -9.7944      2.00000
     35      -9.7739      2.00000
     36      -9.7057      2.00000
     37      -9.6741      2.00000
     38      -9.6376      2.00000
     39      -9.5734      2.00000
     40      -9.5265      2.00000
     41      -9.4220      2.00000
     42      -9.2921      2.00000
     43      -9.2450      2.00000
     44      -9.2039      2.00000
     45      -8.7073      2.00000
     46      -8.6966      2.00000
     47      -8.5779      2.00000
     48      -8.5746      2.00000
     49      -8.4445      2.00000
     50      -8.4292      2.00000
     51      -8.2641      2.00000
     52      -8.2583      2.00000
     53      -8.2117      2.00000
     54      -8.1834      2.00000
     55      -8.0537      2.00000
     56      -7.9381      2.00000
     57      -7.5542      2.00000
     58      -7.5182      2.00000
     59      -7.4889      2.00000
     60      -7.4620      2.00000
     61      -7.4227      2.00000
     62      -7.3798      2.00000
     63      -7.3588      2.00000
     64      -7.3425      2.00000
     65      -7.1015      2.00000
     66      -7.0992      2.00000
     67      -7.0728      2.00000
     68      -7.0373      2.00000
     69      -6.7314      2.00000
     70      -6.6746      2.00000
     71      -6.6705      2.00000
     72      -6.6217      2.00000
     73      -6.5954      2.00000
     74      -6.5837      2.00000
     75      -6.4891      2.00000
     76      -6.4870      2.00000
     77      -6.3051      2.00000
     78      -6.3009      2.00000
     79      -6.2252      2.00000
     80      -6.2184      2.00000
     81      -6.0022      2.00000
     82      -5.9209      2.00000
     83      -5.7783      2.00000
     84      -5.7512      2.00000
     85      -5.6539      2.00000
     86      -5.5928      2.00000
     87      -5.5795      2.00000
     88      -5.5473      2.00000
     89      -5.5111      2.00000
     90      -5.4606      2.00000
     91      -5.4121      2.00000
     92      -5.3731      2.00000
     93      -5.2126      2.00000
     94      -5.1965      2.00000
     95      -5.0998      2.00000
     96      -5.0976      2.00000
     97      -4.8524      2.00000
     98      -4.8304      2.00000
     99      -4.7713      2.00000
    100      -4.7233      2.00000
    101      -4.6763      2.00000
    102      -4.6628      2.00000
    103      -4.6129      2.00000
    104      -4.5613      2.00000
    105      -4.5481      2.00000
    106      -4.5125      2.00000
    107      -4.4855      2.00000
    108      -4.4492      2.00000
    109      -4.2618      2.00000
    110      -4.2409      2.00000
    111      -4.2064      2.00000
    112      -4.2026      2.00000
    113      -4.1600      2.00000
    114      -4.0608      2.00000
    115      -4.0585      2.00000
    116      -4.0022      2.00000
    117      -3.4909      2.00000
    118      -3.2130      2.00000
    119      -3.0639      2.00000
    120      -2.9919      2.00000
    121      -2.6186      2.00000
    122      -2.6129      2.00000
    123      -2.5436      2.00000
    124      -2.5340      2.00000
    125      -2.4465      2.00000
    126      -2.4234      2.00000
    127      -2.4095      2.00000
    128      -2.3032      2.00000
    129      -2.3022      2.00000
    130      -2.2636      2.00000
    131      -2.2502      2.00000
    132      -2.1939      2.00000
    133      -2.1838      2.00000
    134      -2.1643      2.00000
    135      -2.1174      2.00000
    136      -2.1050      2.00000
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    139      -1.9462      2.00000
    140      -1.9212      2.00000
    141      -1.8356      2.00000
    142      -1.8175      2.00000
    143      -1.7746      2.00000
    144      -1.7217      2.00000
    145      -1.4763      2.00000
    146      -1.4472      2.00000
    147      -1.2750      2.00000
    148      -1.2667      2.00000
    149      -1.1793      2.00000
    150      -1.1451      2.00000
    151      -1.0647      2.00000
    152      -1.0287      2.00001
    153      -1.0066      2.00005
    154      -0.8852      2.01511
    155      -0.8640      2.02846
    156      -0.8229      2.06394
    157       3.5486      0.00000
    158       3.5733      0.00000
    159       3.7206      0.00000
    160       3.7602      0.00000
    161       3.8016      0.00000
    162       3.8595      0.00000
    163       3.9232      0.00000
    164       3.9594      0.00000
    165       4.1981      0.00000
    166       4.2069      0.00000
    167       4.2897      0.00000
    168       4.3690      0.00000
    169       4.9101      0.00000
    170       5.3495      0.00000
    171       5.5835      0.00000
    172       5.7679      0.00000
    173       6.0288      0.00000
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    175       6.1576      0.00000
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    179       6.5722      0.00000
    180       6.7102      0.00000
    181       6.9487      0.00000
    182       6.9754      0.00000
    183       7.1218      0.00000
    184       7.1963      0.00000
    185       7.6629      0.00000
    186       7.6820      0.00000
    187       7.8114      0.00000
    188       7.9203      0.00000
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    190       8.0564      0.00000
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    192       8.1274      0.00000
    193       8.2225      0.00000
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    198       8.6672      0.00000
    199       8.8128      0.00000
    200       8.8986      0.00000
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    210       9.8042      0.00000
    211       9.8841      0.00000
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    213       9.9910      0.00000
    214      10.0895      0.00000
    215      10.1241      0.00000
    216      10.2168      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9525      2.00000
      5     -21.8787      2.00000
      6     -21.8760      2.00000
      7     -21.8435      2.00000
      8     -21.8354      2.00000
      9     -21.8126      2.00000
     10     -21.8018      2.00000
     11     -21.7858      2.00000
     12     -21.7761      2.00000
     13     -20.0352      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0313      2.00000
     17     -19.7783      2.00000
     18     -19.7495      2.00000
     19     -19.7000      2.00000
     20     -19.6828      2.00000
     21     -19.6030      2.00000
     22     -19.6016      2.00000
     23     -19.5482      2.00000
     24     -19.5452      2.00000
     25     -19.5064      2.00000
     26     -19.5012      2.00000
     27     -19.4688      2.00000
     28     -19.4645      2.00000
     29     -14.4660      2.00000
     30     -14.4651      2.00000
     31     -14.4639      2.00000
     32     -14.4630      2.00000
     33      -9.8349      2.00000
     34      -9.8052      2.00000
     35      -9.7555      2.00000
     36      -9.7152      2.00000
     37      -9.6381      2.00000
     38      -9.6257      2.00000
     39      -9.5851      2.00000
     40      -9.5591      2.00000
     41      -9.3849      2.00000
     42      -9.2988      2.00000
     43      -9.2660      2.00000
     44      -9.2200      2.00000
     45      -8.7178      2.00000
     46      -8.7062      2.00000
     47      -8.5844      2.00000
     48      -8.5759      2.00000
     49      -8.4111      2.00000
     50      -8.3600      2.00000
     51      -8.3022      2.00000
     52      -8.2771      2.00000
     53      -8.2106      2.00000
     54      -8.1345      2.00000
     55      -8.1132      2.00000
     56      -7.9867      2.00000
     57      -7.5387      2.00000
     58      -7.5192      2.00000
     59      -7.4928      2.00000
     60      -7.4702      2.00000
     61      -7.3987      2.00000
     62      -7.3759      2.00000
     63      -7.3633      2.00000
     64      -7.3448      2.00000
     65      -7.0972      2.00000
     66      -7.0906      2.00000
     67      -7.0759      2.00000
     68      -7.0470      2.00000
     69      -6.7527      2.00000
     70      -6.6884      2.00000
     71      -6.6775      2.00000
     72      -6.6445      2.00000
     73      -6.5743      2.00000
     74      -6.5536      2.00000
     75      -6.4768      2.00000
     76      -6.4293      2.00000
     77      -6.3221      2.00000
     78      -6.3094      2.00000
     79      -6.2456      2.00000
     80      -6.2026      2.00000
     81      -5.9886      2.00000
     82      -5.9272      2.00000
     83      -5.8111      2.00000
     84      -5.7782      2.00000
     85      -5.6413      2.00000
     86      -5.6082      2.00000
     87      -5.5740      2.00000
     88      -5.5399      2.00000
     89      -5.5034      2.00000
     90      -5.4850      2.00000
     91      -5.4171      2.00000
     92      -5.3660      2.00000
     93      -5.2239      2.00000
     94      -5.1645      2.00000
     95      -5.1188      2.00000
     96      -5.1050      2.00000
     97      -4.8883      2.00000
     98      -4.8302      2.00000
     99      -4.7756      2.00000
    100      -4.7383      2.00000
    101      -4.6973      2.00000
    102      -4.6692      2.00000
    103      -4.6255      2.00000
    104      -4.6133      2.00000
    105      -4.5833      2.00000
    106      -4.5143      2.00000
    107      -4.4627      2.00000
    108      -4.4263      2.00000
    109      -4.2661      2.00000
    110      -4.2482      2.00000
    111      -4.2409      2.00000
    112      -4.2168      2.00000
    113      -4.1154      2.00000
    114      -4.0411      2.00000
    115      -4.0114      2.00000
    116      -3.8818      2.00000
    117      -3.3346      2.00000
    118      -3.1311      2.00000
    119      -2.9354      2.00000
    120      -2.8809      2.00000
    121      -2.8040      2.00000
    122      -2.7640      2.00000
    123      -2.6223      2.00000
    124      -2.5360      2.00000
    125      -2.4783      2.00000
    126      -2.4236      2.00000
    127      -2.3661      2.00000
    128      -2.3342      2.00000
    129      -2.2975      2.00000
    130      -2.2735      2.00000
    131      -2.2440      2.00000
    132      -2.2126      2.00000
    133      -2.1748      2.00000
    134      -2.1131      2.00000
    135      -2.0786      2.00000
    136      -2.0486      2.00000
    137      -2.0143      2.00000
    138      -1.9908      2.00000
    139      -1.9609      2.00000
    140      -1.9285      2.00000
    141      -1.8613      2.00000
    142      -1.8001      2.00000
    143      -1.7552      2.00000
    144      -1.7382      2.00000
    145      -1.4821      2.00000
    146      -1.4482      2.00000
    147      -1.3475      2.00000
    148      -1.2881      2.00000
    149      -1.2339      2.00000
    150      -1.1693      2.00000
    151      -1.1339      2.00000
    152      -1.1052      2.00000
    153      -0.9555      2.00082
    154      -0.8922      2.01193
    155      -0.8303      2.05804
    156      -0.7748      2.02733
    157       3.5959      0.00000
    158       3.6397      0.00000
    159       3.7010      0.00000
    160       3.7617      0.00000
    161       3.8260      0.00000
    162       3.8758      0.00000
    163       3.9041      0.00000
    164       3.9483      0.00000
    165       4.1312      0.00000
    166       4.2160      0.00000
    167       4.2628      0.00000
    168       4.3321      0.00000
    169       5.0678      0.00000
    170       5.4342      0.00000
    171       5.5035      0.00000
    172       5.7115      0.00000
    173       5.8463      0.00000
    174       5.9908      0.00000
    175       6.0464      0.00000
    176       6.1670      0.00000
    177       6.3452      0.00000
    178       6.3957      0.00000
    179       6.4619      0.00000
    180       6.6040      0.00000
    181       7.0561      0.00000
    182       7.1052      0.00000
    183       7.2679      0.00000
    184       7.3400      0.00000
    185       7.6656      0.00000
    186       7.7632      0.00000
    187       7.8536      0.00000
    188       7.9508      0.00000
    189       8.0368      0.00000
    190       8.0698      0.00000
    191       8.1397      0.00000
    192       8.2210      0.00000
    193       8.3416      0.00000
    194       8.3697      0.00000
    195       8.4283      0.00000
    196       8.4789      0.00000
    197       8.6126      0.00000
    198       8.6654      0.00000
    199       8.8262      0.00000
    200       8.9435      0.00000
    201       9.0517      0.00000
    202       9.1135      0.00000
    203       9.1680      0.00000
    204       9.2759      0.00000
    205       9.3035      0.00000
    206       9.4124      0.00000
    207       9.5107      0.00000
    208       9.5717      0.00000
    209       9.6621      0.00000
    210       9.7459      0.00000
    211       9.8144      0.00000
    212       9.8995      0.00000
    213       9.9866      0.00000
    214      10.0336      0.00000
    215      10.1090      0.00000
    216      10.1510      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9661      2.00000
      4     -21.9525      2.00000
      5     -21.8780      2.00000
      6     -21.8768      2.00000
      7     -21.8431      2.00000
      8     -21.8358      2.00000
      9     -21.8126      2.00000
     10     -21.8017      2.00000
     11     -21.7856      2.00000
     12     -21.7763      2.00000
     13     -20.0352      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0313      2.00000
     17     -19.7783      2.00000
     18     -19.7494      2.00000
     19     -19.7000      2.00000
     20     -19.6828      2.00000
     21     -19.6030      2.00000
     22     -19.6016      2.00000
     23     -19.5479      2.00000
     24     -19.5453      2.00000
     25     -19.5064      2.00000
     26     -19.5012      2.00000
     27     -19.4692      2.00000
     28     -19.4641      2.00000
     29     -14.4660      2.00000
     30     -14.4651      2.00000
     31     -14.4639      2.00000
     32     -14.4630      2.00000
     33      -9.8348      2.00000
     34      -9.8053      2.00000
     35      -9.7556      2.00000
     36      -9.7151      2.00000
     37      -9.6378      2.00000
     38      -9.6262      2.00000
     39      -9.5850      2.00000
     40      -9.5592      2.00000
     41      -9.3847      2.00000
     42      -9.2989      2.00000
     43      -9.2659      2.00000
     44      -9.2202      2.00000
     45      -8.7177      2.00000
     46      -8.7062      2.00000
     47      -8.5842      2.00000
     48      -8.5761      2.00000
     49      -8.4112      2.00000
     50      -8.3596      2.00000
     51      -8.3026      2.00000
     52      -8.2771      2.00000
     53      -8.2106      2.00000
     54      -8.1344      2.00000
     55      -8.1133      2.00000
     56      -7.9869      2.00000
     57      -7.5385      2.00000
     58      -7.5195      2.00000
     59      -7.4930      2.00000
     60      -7.4698      2.00000
     61      -7.3986      2.00000
     62      -7.3760      2.00000
     63      -7.3632      2.00000
     64      -7.3449      2.00000
     65      -7.0974      2.00000
     66      -7.0904      2.00000
     67      -7.0755      2.00000
     68      -7.0470      2.00000
     69      -6.7525      2.00000
     70      -6.6884      2.00000
     71      -6.6780      2.00000
     72      -6.6444      2.00000
     73      -6.5738      2.00000
     74      -6.5540      2.00000
     75      -6.4770      2.00000
     76      -6.4299      2.00000
     77      -6.3229      2.00000
     78      -6.3092      2.00000
     79      -6.2454      2.00000
     80      -6.2018      2.00000
     81      -5.9888      2.00000
     82      -5.9267      2.00000
     83      -5.8110      2.00000
     84      -5.7786      2.00000
     85      -5.6411      2.00000
     86      -5.6085      2.00000
     87      -5.5742      2.00000
     88      -5.5400      2.00000
     89      -5.5033      2.00000
     90      -5.4850      2.00000
     91      -5.4173      2.00000
     92      -5.3658      2.00000
     93      -5.2237      2.00000
     94      -5.1644      2.00000
     95      -5.1190      2.00000
     96      -5.1050      2.00000
     97      -4.8881      2.00000
     98      -4.8301      2.00000
     99      -4.7763      2.00000
    100      -4.7385      2.00000
    101      -4.6965      2.00000
    102      -4.6697      2.00000
    103      -4.6254      2.00000
    104      -4.6132      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4629      2.00000
    108      -4.4263      2.00000
    109      -4.2659      2.00000
    110      -4.2484      2.00000
    111      -4.2412      2.00000
    112      -4.2165      2.00000
    113      -4.1155      2.00000
    114      -4.0413      2.00000
    115      -4.0111      2.00000
    116      -3.8818      2.00000
    117      -3.3344      2.00000
    118      -3.1313      2.00000
    119      -2.9354      2.00000
    120      -2.8810      2.00000
    121      -2.8045      2.00000
    122      -2.7640      2.00000
    123      -2.6224      2.00000
    124      -2.5355      2.00000
    125      -2.4783      2.00000
    126      -2.4235      2.00000
    127      -2.3659      2.00000
    128      -2.3339      2.00000
    129      -2.2973      2.00000
    130      -2.2742      2.00000
    131      -2.2442      2.00000
    132      -2.2126      2.00000
    133      -2.1750      2.00000
    134      -2.1128      2.00000
    135      -2.0784      2.00000
    136      -2.0485      2.00000
    137      -2.0130      2.00000
    138      -1.9919      2.00000
    139      -1.9608      2.00000
    140      -1.9285      2.00000
    141      -1.8615      2.00000
    142      -1.8003      2.00000
    143      -1.7545      2.00000
    144      -1.7388      2.00000
    145      -1.4821      2.00000
    146      -1.4481      2.00000
    147      -1.3478      2.00000
    148      -1.2882      2.00000
    149      -1.2334      2.00000
    150      -1.1697      2.00000
    151      -1.1339      2.00000
    152      -1.1051      2.00000
    153      -0.9557      2.00081
    154      -0.8923      2.01188
    155      -0.8302      2.05811
    156      -0.7746      2.02665
    157       3.5949      0.00000
    158       3.6404      0.00000
    159       3.7026      0.00000
    160       3.7617      0.00000
    161       3.8244      0.00000
    162       3.8756      0.00000
    163       3.9054      0.00000
    164       3.9476      0.00000
    165       4.1318      0.00000
    166       4.2141      0.00000
    167       4.2629      0.00000
    168       4.3333      0.00000
    169       5.0668      0.00000
    170       5.4357      0.00000
    171       5.5028      0.00000
    172       5.7126      0.00000
    173       5.8473      0.00000
    174       5.9913      0.00000
    175       6.0467      0.00000
    176       6.1644      0.00000
    177       6.3448      0.00000
    178       6.3966      0.00000
    179       6.4620      0.00000
    180       6.6035      0.00000
    181       7.0554      0.00000
    182       7.1049      0.00000
    183       7.2679      0.00000
    184       7.3402      0.00000
    185       7.6652      0.00000
    186       7.7638      0.00000
    187       7.8538      0.00000
    188       7.9510      0.00000
    189       8.0362      0.00000
    190       8.0696      0.00000
    191       8.1404      0.00000
    192       8.2209      0.00000
    193       8.3413      0.00000
    194       8.3694      0.00000
    195       8.4286      0.00000
    196       8.4784      0.00000
    197       8.6131      0.00000
    198       8.6651      0.00000
    199       8.8275      0.00000
    200       8.9446      0.00000
    201       9.0516      0.00000
    202       9.1148      0.00000
    203       9.1671      0.00000
    204       9.2748      0.00000
    205       9.3038      0.00000
    206       9.4119      0.00000
    207       9.5102      0.00000
    208       9.5723      0.00000
    209       9.6613      0.00000
    210       9.7468      0.00000
    211       9.8145      0.00000
    212       9.9000      0.00000
    213       9.9860      0.00000
    214      10.0342      0.00000
    215      10.1085      0.00000
    216      10.1507      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.560   0.000   5.130
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.564   0.000   5.135
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.577
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.264  39.663 249.871

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.53: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.18035 -2965.49091 -3818.32057     0.77751     0.79598    -0.13239
  Hartree  3196.28389  3660.92478  3275.49113     0.26753     0.14756    -0.04783
  E(xc)   -1437.40172 -1435.00209 -1436.87750     0.00122     0.00101     0.00009
  Local   -3194.51584 -4499.57792 -3310.61602    -0.99469    -0.78950     0.15649
  n-local  -948.36520  -979.41642  -965.26596    -0.01547    -0.02179    -0.00110
  augment   313.69366   319.29954   317.86190    -0.00529    -0.00206     0.00258
  Kinetic  5261.19514  5254.25781  5293.34327    -0.04782    -0.07063     0.01258
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.90333     0.18853     0.80998    -0.01701     0.06058    -0.00959
  in kB       1.89400     0.39528     1.69828    -0.03567     0.12701    -0.02010
  external pressure =        1.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.909E+02 -.114E+03   -.884E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.573E-03 0.838E-03 0.199E-02
   -.100E+03 0.910E+02 -.114E+03   0.884E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.305E-03 -.772E-03 0.760E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.314E-03 -.225E-03 0.421E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.550E-03 0.394E-05 -.625E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.107E-02 -.170E-03 0.778E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.332E-03 0.114E-03 0.119E-03
   0.833E+02 0.986E+02 -.105E+03   -.122E+03 -.912E+02 0.117E+03   0.392E+02 -.746E+01 -.117E+02   -.979E-03 0.252E-03 0.647E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.164E-03 0.834E-04 -.406E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.691E-03 -.252E-03 0.170E-02
   0.757E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.164E-02 -.838E-03 0.358E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.399E-03 0.817E-04 0.274E-04
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.107E-02 -.165E-03 0.504E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.177E-03 -.260E-03 0.716E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.631E-03 -.203E-03 0.483E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.379E-03 0.670E-03 0.386E-03
   0.642E+02 -.752E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.669E-03 0.320E-04 -.367E-03
   -.828E+02 -.160E+03 -.527E+01   0.924E+02 0.182E+03 -.281E+02   -.963E+01 -.227E+02 0.334E+02   -.115E-02 0.192E-02 -.356E-02
   0.819E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.263E-03 -.174E-03 -.214E-02
   -.819E+02 0.160E+03 -.483E+01   0.912E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.172E-02 -.894E-05 0.223E-03
   0.820E+02 -.160E+03 -.483E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.175E-03 0.843E-04 -.118E-02
   0.917E+01 -.161E+03 0.360E+01   -.187E+02 0.186E+03 0.305E+02   0.952E+01 -.246E+02 -.340E+02   -.172E-03 -.163E-02 -.492E-02
   -.997E+01 0.161E+03 0.414E+01   0.198E+02 -.185E+03 0.297E+02   -.984E+01 0.245E+02 -.339E+02   -.699E-03 0.602E-03 -.195E-02
   0.100E+02 0.161E+03 0.414E+01   -.199E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.338E+02   0.135E-02 0.471E-03 0.178E-03
   -.994E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   0.400E-03 -.169E-03 -.102E-02
   -.587E+02 0.811E+02 0.410E+02   0.631E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   -.103E-03 -.107E-04 0.850E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.243E-03 0.112E-03 0.324E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.389E-04 -.377E-03 0.204E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.380E-03 -.234E-03 -.436E-03
   0.425E+02 0.387E+02 -.921E+02   -.455E+02 -.422E+02 0.984E+02   0.300E+01 0.343E+01 -.637E+01   -.867E-04 -.781E-04 0.849E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.984E+02   -.300E+01 -.343E+01 -.637E+01   -.752E-03 -.110E-03 0.259E-03
   0.425E+02 -.387E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.301E+01 -.343E+01 -.637E+01   0.962E-04 0.203E-03 -.759E-04
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.933E-03 0.294E-03 -.986E-04
   -.248E+02 0.110E+03 -.333E+01   0.252E+02 -.118E+03 0.304E+01   -.194E+00 0.776E+01 0.181E+00   -.533E-02 0.181E-03 -.362E-02
   0.271E+02 -.110E+03 -.467E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   -.723E-03 0.334E-04 -.278E-02
   -.270E+02 -.110E+03 -.468E+01   0.273E+02 0.118E+03 0.453E+01   -.289E+00 -.777E+01 0.151E+00   0.122E-02 0.523E-04 -.406E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   -.827E-06 -.317E-04 -.133E-02
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.130E-03 0.270E-05 0.211E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.143E-03 0.167E-03 0.485E-04
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.519E-04 -.630E-04 -.652E-05
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.159E-03 -.383E-04 -.467E-04
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.504E+02   0.222E+01 0.247E+01 -.466E+01   0.142E-03 -.281E-04 0.321E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.755E-04 0.164E-04 0.200E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.155E-03 -.925E-05 0.110E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.149E-03 0.462E-04 -.871E-04
   -.740E+01 0.547E+02 -.748E+00   0.772E+01 -.604E+02 0.647E+00   -.360E+00 0.568E+01 0.952E-01   -.101E-02 0.281E-04 -.102E-03
   0.709E+01 -.548E+02 -.743E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.945E-01   -.646E-04 -.457E-04 -.343E-03
   -.708E+01 -.548E+02 -.744E+00   0.740E+01 0.604E+02 0.646E+00   -.312E+00 -.569E+01 0.946E-01   0.254E-03 -.403E-04 0.505E-04
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   0.288E-04 -.231E-05 -.217E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.505E-03 0.133E-03 0.734E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.120E-04 -.527E-04 -.208E-03
   -.118E+02 0.278E+02 0.234E+02   0.123E+02 -.338E+02 -.260E+02   -.510E+00 0.593E+01 0.257E+01   -.396E-03 -.276E-03 0.722E-06
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.502E-04 0.158E-03 -.310E-03
   0.362E+01 0.243E+02 0.305E+02   -.289E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   0.409E-03 -.228E-04 0.692E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.896E-05 0.302E-04 -.182E-03
   0.359E+01 -.243E+02 0.305E+02   -.287E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.248E-03 -.453E-04 0.162E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.376E-04 -.327E-04 -.255E-03
   -.389E+02 0.805E+00 -.191E+02   0.436E+02 -.180E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.554E-03 0.790E-04 0.609E-04
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.343E-04 0.835E-05 -.239E-03
   -.389E+02 -.797E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.189E-03 0.292E-04 0.229E-03
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.435E-04 -.410E-06 -.138E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.291E-03 0.133E-03 0.284E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.849E-04 0.204E-04 -.113E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.427E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.210E-03 0.824E-04 -.707E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.260E-04 -.958E-04 -.180E-03
   0.157E+02 0.323E+02 -.305E+02   -.153E+02 -.375E+02 0.352E+02   -.434E+00 0.528E+01 -.467E+01   0.220E-03 -.187E-03 0.291E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.733E-04 -.314E-06 -.965E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.148E-03 -.404E-04 0.485E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.525E-04 -.585E-05 -.120E-03
   -.510E+02 0.350E+00 0.463E+02   0.559E+02 0.110E+00 -.493E+02   -.494E+01 -.465E+00 0.294E+01   0.278E-02 0.278E-03 0.235E-03
   0.511E+02 -.348E+00 0.463E+02   -.561E+02 -.113E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.124E-03 0.297E-04 -.100E-02
   -.512E+02 -.342E+00 0.463E+02   0.561E+02 -.124E+00 -.493E+02   -.495E+01 0.474E+00 0.294E+01   -.165E-02 -.413E-03 0.724E-03
   0.511E+02 0.347E+00 0.463E+02   -.560E+02 0.114E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.292E-03 0.262E-04 -.111E-02
   0.140E+03 0.201E+02 0.404E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.194E-02 -.149E-03 0.102E-02
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.345E-03 -.252E-04 -.758E-03
   0.140E+03 -.201E+02 0.403E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.498E+01 0.156E+02   -.135E-02 0.147E-04 0.527E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.272E-03 -.104E-03 -.938E-03
   -.312E+02 0.556E+01 -.109E+01   0.305E+02 -.569E+01 0.994E+00   0.640E+00 0.131E+00 0.914E-01   -.169E-02 0.371E-02 0.667E-02
   0.308E+02 -.554E+01 -.121E+01   -.302E+02 0.567E+01 0.112E+01   -.631E+00 -.134E+00 0.906E-01   -.259E-02 -.313E-02 0.358E-02
   -.309E+02 -.555E+01 -.111E+01   0.303E+02 0.569E+01 0.990E+00   0.642E+00 -.145E+00 0.115E+00   0.180E-02 -.420E-03 0.172E-02
   0.310E+02 0.555E+01 -.110E+01   -.304E+02 -.570E+01 0.975E+00   -.642E+00 0.144E+00 0.116E+00   0.355E-03 0.479E-03 0.973E-03
 -----------------------------------------------------------------------------------------------
   0.586E+00 0.240E-02 -.866E+02   -.245E-12 -.393E-12 0.209E-12   -.583E+00 -.311E-02 0.864E+02   -.345E-02 0.576E-03 -.233E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.009850     -0.000450      0.001242
      5.85174      4.41008      7.77832         0.006773     -0.001198      0.001574
      7.23227      0.58482      2.05292        -0.007927     -0.000817      0.002700
      1.49040      7.06570      7.77832         0.008628      0.000212      0.002247
      1.17849      1.78907      2.03720        -0.002498      0.006134      0.002245
      7.54419      5.86146      7.76259         0.000300     -0.006616      0.002489
      5.53982      2.03619      2.03720        -0.001434     -0.007290      0.003083
      3.18285      5.61433      7.76259         0.002985      0.005977      0.001535
      3.88750      5.58035      0.47905        -0.003193      0.002341     -0.002880
      4.83517      2.07017      6.20445         0.000604      0.000344     -0.001752
      8.24884      5.89543      0.47905        -0.000581     -0.001092     -0.001249
      0.47384      1.75509      6.20445         0.002681      0.001576     -0.001342
      2.19921      7.04183      0.44383         0.002321      0.000552     -0.001328
      6.52346      0.60869      6.16923        -0.003795      0.000881     -0.000170
      6.56055      4.43396      0.44383         0.003750      0.000479     -0.001150
      2.16213      3.21657      6.16923        -0.001737      0.000588     -0.001713
      4.95944      4.93485      3.06032        -0.051392     -0.031055      0.039017
      3.76324      2.71567      8.78572        -0.001932      0.004563     -0.007252
      0.59810      6.54093      3.06032         0.002179      0.004624     -0.005612
      8.12457      1.10959      8.78572        -0.001937     -0.004484     -0.006062
      4.40000      4.87738      5.22096        -0.059762      0.028708      0.064211
      4.32268      2.77314     10.94636        -0.000097      0.006181      0.001805
      0.03866      6.59841      5.22096         0.000147      0.006356      0.003360
      8.68401      1.05212     10.94636         0.000184     -0.006240      0.001564
      2.37244      2.12406      1.73943         0.014500     -0.016261     -0.014104
      6.35023      5.52646      7.46483        -0.012459      0.016624     -0.013615
      6.73378      1.70120      1.73943         0.013993      0.017058     -0.013851
      1.98889      5.94933      7.46483        -0.015221     -0.015459     -0.013841
      2.81168      6.04831      0.95156        -0.003862     -0.008404      0.013254
      5.91099      1.60222      6.67695         0.006730      0.006798      0.013032
      7.17302      5.42748      0.95156        -0.006608      0.006880      0.013973
      1.54966      2.22304      6.67695         0.004223     -0.008489      0.013056
      4.69968      4.30298      4.13649         0.157770     -0.001119     -0.103642
      4.01549      3.34754      9.86189         0.001119     -0.014515      0.006338
      0.34584      7.17281      4.13649        -0.000976     -0.014484      0.005160
      8.37683      0.47772      9.86189         0.000827      0.014558      0.005346
      2.98832      1.39735      1.17067        -0.000954      0.002271      0.000981
      5.73435      6.25318      6.89606         0.001123     -0.001732      0.001054
      7.34966      2.42791      1.17067        -0.001016     -0.002181      0.001046
      1.37301      5.22261      6.89606         0.000922      0.002170      0.001010
      2.37727      5.57205      1.85315         0.000359      0.001134     -0.000637
      6.34540      2.07847      7.57855        -0.000277     -0.001154     -0.000541
      6.73861      5.90374      1.85315         0.000070     -0.001346     -0.000308
      1.98406      1.74679      7.57855        -0.000223      0.001223     -0.000552
      4.76269      3.19589      4.11436        -0.043550      0.008505     -0.004201
      3.95998      4.45464      9.83976         0.000196     -0.000921     -0.001183
      0.40136      0.62937      4.11436        -0.000244     -0.000949     -0.001245
      8.32132      7.02115      9.83976         0.000193      0.000955     -0.001219
      0.71609      4.85159      3.46300        -0.001025      0.002333      0.001278
      8.00658      2.79893      9.18840         0.000780     -0.002430      0.001383
      5.07743      6.62420      3.46300         0.000068     -0.007293     -0.000076
      3.64524      1.02633      9.18840         0.000736      0.002350      0.001421
      0.74117      3.15247      3.13074        -0.002890      0.007686      0.007877
      7.98150      4.49805      8.85614         0.002911     -0.007665      0.007959
      5.10251      0.67279      3.13074        -0.003010     -0.007427      0.008019
      3.62016      6.97773      8.85614         0.002801      0.007700      0.007975
      1.38574      3.72703      4.60455        -0.003204      0.002480     -0.007352
      7.33694      3.92350     10.32994         0.002607     -0.002608     -0.006669
      5.74708      0.09823      4.60455        -0.003010     -0.002649     -0.007408
      2.97560      7.55229     10.32994         0.002654      0.002637     -0.006821
      7.95018      4.68042      4.99747         0.003005     -0.004066     -0.002181
      0.77249      2.97011     10.72287        -0.003626      0.003850     -0.001583
      3.58884      6.79537      4.99747         0.002954      0.006151     -0.001324
      5.13383      0.85515     10.72287        -0.003643     -0.003870     -0.001576
      8.13240      3.03149      5.17369        -0.000430      0.007139     -0.004045
      0.59027      4.61903     10.89909         0.000640     -0.006724     -0.003811
      3.77106      0.79377      5.17369        -0.000918     -0.006792     -0.003726
      4.95161      6.85675     10.89909         0.000555      0.006678     -0.003738
      0.63090      3.88174      3.88237         0.009670     -0.005444     -0.000802
      8.09177      3.76879      9.60776        -0.009168      0.005316     -0.001564
      4.99224      7.59405      3.88237         0.009643      0.007729     -0.001080
      3.73043      0.05648      9.60776        -0.009306     -0.005306     -0.001314
      8.04581      3.79255      4.47702        -0.010298     -0.004674      0.003025
      0.67686      3.85797     10.20242         0.010441      0.004131      0.003500
      3.68447      0.03271      4.47702        -0.009971      0.003130      0.003829
      5.03820      7.61781     10.20242         0.010804     -0.004125      0.002986
      4.72373      3.82033      1.26521         0.001490      0.003426      0.003209
      3.99894      3.83020      6.99060        -0.002478     -0.003164      0.004205
      0.36239      0.00493      1.26521         0.000610     -0.000720     -0.001536
      8.36028      7.64559      6.99060        -0.000442      0.000785     -0.001933
 -----------------------------------------------------------------------------------
    total drift:                               -0.000192     -0.000129     -0.156825


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62133122 eV

  energy  without entropy=     -482.63858313  energy(sigma->0) =     -482.62708185

 d Force = 0.1770547E-04[-0.237E-02, 0.240E-02]  d Energy = 0.1732527E-04 0.380E-06
 d Force =-0.4104187E+00[-0.377E+00,-0.444E+00]  d Ewald  =-0.4104320E+00 0.133E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  31/ 66
  Displacement:        2/  2
  Total:              62/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.92: real time    0.92
     LOOP+:  cpu time   40.42: real time   57.72


----------------------------------------- Iteration   64(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.78: real time    4.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.88: real time    4.88

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.1372186E-02  (-0.2367352E-01)
 number of electron     312.0020631 magnetization 
 augmentation part       51.5890093 magnetization 

 Broyden mixing:
  rms(total) = 0.11855E-01    rms(broyden)= 0.11807E-01
  rms(prec ) = 0.13019E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.21952432
  -Hartree energ DENC   =    -10133.07832228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35094383
  PAW double counting   =     28142.18122493   -28903.32176119
  entropy T*S    EENTRO =         0.01721305
  eigenvalues    EBANDS =     -2544.93893177
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61995928 eV

  energy without entropy =     -482.63717233  energy(sigma->0) =     -482.62569696


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   64(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.58: real time    5.58
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.66: real time    5.67

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) :-0.1030539E-03  (-0.2029617E-03)
 number of electron     312.0020632 magnetization 
 augmentation part       51.5892945 magnetization 

 Broyden mixing:
  rms(total) = 0.74610E-02    rms(broyden)= 0.74581E-02
  rms(prec ) = 0.82198E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0543
  2.0543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.21952432
  -Hartree energ DENC   =    -10133.12209028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35490424
  PAW double counting   =     28144.02947174   -28905.16208101
  entropy T*S    EENTRO =         0.01725394
  eigenvalues    EBANDS =     -2544.90719512
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62006233 eV

  energy without entropy =     -482.63731627  energy(sigma->0) =     -482.62581365


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   64(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.64: real time    5.64
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.71: real time    5.73

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.2223647E-04  (-0.2337681E-04)
 number of electron     312.0020632 magnetization 
 augmentation part       51.5888010 magnetization 

 Broyden mixing:
  rms(total) = 0.21338E-02    rms(broyden)= 0.21313E-02
  rms(prec ) = 0.25647E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5389
  0.8217  2.2561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.21952432
  -Hartree energ DENC   =    -10133.16249665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35838655
  PAW double counting   =     28146.46472692   -28907.60361750
  entropy T*S    EENTRO =         0.01728925
  eigenvalues    EBANDS =     -2544.86400282
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62004010 eV

  energy without entropy =     -482.63732935  energy(sigma->0) =     -482.62580318


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   64(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.86: real time    5.87
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.94: real time    5.96

 eigenvalue-minimisations  :  4944
 total energy-change (2. order) : 0.4958031E-05  (-0.3087096E-05)
 number of electron     312.0020632 magnetization 
 augmentation part       51.5889039 magnetization 

 Broyden mixing:
  rms(total) = 0.11312E-02    rms(broyden)= 0.11310E-02
  rms(prec ) = 0.13467E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5195
  2.3829  1.0877  1.0877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.21952432
  -Hartree energ DENC   =    -10133.12695395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35631630
  PAW double counting   =     28146.80545410   -28907.94721938
  entropy T*S    EENTRO =         0.01727252
  eigenvalues    EBANDS =     -2544.89457888
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62003514 eV

  energy without entropy =     -482.63730766  energy(sigma->0) =     -482.62579264


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   64(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.64: real time    5.64
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.72: real time    5.73

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) : 0.8466723E-06  (-0.1782637E-05)
 number of electron     312.0020632 magnetization 
 augmentation part       51.5890393 magnetization 

 Broyden mixing:
  rms(total) = 0.40749E-03    rms(broyden)= 0.40637E-03
  rms(prec ) = 0.49767E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4179
  2.4502  1.0686  1.0764  1.0764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.21952432
  -Hartree energ DENC   =    -10133.10371494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35517472
  PAW double counting   =     28147.06447581   -28908.20351054
  entropy T*S    EENTRO =         0.01726230
  eigenvalues    EBANDS =     -2544.91939579
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62003429 eV

  energy without entropy =     -482.63729659  energy(sigma->0) =     -482.62578839


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   64(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.65: real time    5.65
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.68: real time    5.70

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) :-0.8700545E-07  (-0.2455884E-06)
 number of electron     312.0020632 magnetization 
 augmentation part       51.5890393 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.21952432
  -Hartree energ DENC   =    -10133.10591850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35534940
  PAW double counting   =     28147.14148670   -28908.28188655
  entropy T*S    EENTRO =         0.01726528
  eigenvalues    EBANDS =     -2544.91600485
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62003438 eV

  energy without entropy =     -482.63729966  energy(sigma->0) =     -482.62578947


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8686
   2-  1s   -505.8709
   3-  1s   -505.8684
   4-  1s   -505.8702
   5-  1s   -506.0261
   6-  1s   -506.0278
   7-  1s   -506.0260
   8-  1s   -506.0286
   9-  1s   -506.0341
  10-  1s   -506.0304
  11-  1s   -506.0330
  12-  1s   -506.0318
  13-  1s   -506.1481
  14-  1s   -506.1458
  15-  1s   -506.1490
  16-  1s   -506.1474
  17-  1s   -505.9747
  18-  1s   -505.9746
  19-  1s   -505.9741
  20-  1s   -505.9741
  21-  1s   -505.9132
  22-  1s   -505.9170
  23-  1s   -505.9164
  24-  1s   -505.9163
  25-  1s   -267.2565
  26-  1s   -267.2583
  27-  1s   -267.2561
  28-  1s   -267.2584
  29-  1s   -267.3756
  30-  1s   -267.3725
  31-  1s   -267.3755
  32-  1s   -267.3743
  33-  1s   -267.2662
  34-  1s   -267.2757
  35-  1s   -267.2751
  36-  1s   -267.2752
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3136
  70-  1s   -378.3150
  71-  1s   -378.3145
  72-  1s   -378.3150
  73-  1s   -376.6124
  74-  1s   -376.6144
  75-  1s   -376.6128
  76-  1s   -376.6143
  77-  1s  -9518.5471  2s  -1151.9910  2p   -997.6413  3s   -123.5754  3p    -77.7727
     
  78-  1s  -9518.5470  2s  -1151.9908  2p   -997.6411  3s   -123.5753  3p    -77.7726
     
  79-  1s  -9518.5435  2s  -1151.9876  2p   -997.6378  3s   -123.5719  3p    -77.7693
     
  80-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5718  3p    -77.7692
     

 E-fermi :  -0.6843     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0718      2.00000
      2     -22.0268      2.00000
      3     -21.9425      2.00000
      4     -21.9406      2.00000
      5     -21.8757      2.00000
      6     -21.8685      2.00000
      7     -21.8511      2.00000
      8     -21.8286      2.00000
      9     -21.8123      2.00000
     10     -21.7904      2.00000
     11     -21.7843      2.00000
     12     -21.7718      2.00000
     13     -20.0419      2.00000
     14     -20.0346      2.00000
     15     -20.0319      2.00000
     16     -20.0309      2.00000
     17     -19.8485      2.00000
     18     -19.7961      2.00000
     19     -19.6597      2.00000
     20     -19.6544      2.00000
     21     -19.6052      2.00000
     22     -19.5879      2.00000
     23     -19.5737      2.00000
     24     -19.5486      2.00000
     25     -19.5237      2.00000
     26     -19.4742      2.00000
     27     -19.4678      2.00000
     28     -19.4650      2.00000
     29     -14.4695      2.00000
     30     -14.4680      2.00000
     31     -14.4618      2.00000
     32     -14.4605      2.00000
     33      -9.9334      2.00000
     34      -9.8814      2.00000
     35      -9.8630      2.00000
     36      -9.8017      2.00000
     37      -9.7388      2.00000
     38      -9.6654      2.00000
     39      -9.5965      2.00000
     40      -9.5879      2.00000
     41      -9.2692      2.00000
     42      -9.1520      2.00000
     43      -9.1304      2.00000
     44      -9.0355      2.00000
     45      -8.5984      2.00000
     46      -8.5940      2.00000
     47      -8.5885      2.00000
     48      -8.5684      2.00000
     49      -8.5235      2.00000
     50      -8.5207      2.00000
     51      -8.2620      2.00000
     52      -8.2455      2.00000
     53      -8.2316      2.00000
     54      -8.2251      2.00000
     55      -7.8150      2.00000
     56      -7.6450      2.00000
     57      -7.6288      2.00000
     58      -7.6096      2.00000
     59      -7.5388      2.00000
     60      -7.4432      2.00000
     61      -7.4291      2.00000
     62      -7.4198      2.00000
     63      -7.3527      2.00000
     64      -7.3364      2.00000
     65      -7.1529      2.00000
     66      -7.1369      2.00000
     67      -7.1297      2.00000
     68      -7.0489      2.00000
     69      -6.8061      2.00000
     70      -6.7706      2.00000
     71      -6.7404      2.00000
     72      -6.7340      2.00000
     73      -6.6532      2.00000
     74      -6.5536      2.00000
     75      -6.4886      2.00000
     76      -6.4005      2.00000
     77      -6.2687      2.00000
     78      -6.2072      2.00000
     79      -6.1123      2.00000
     80      -6.0847      2.00000
     81      -6.0555      2.00000
     82      -5.9099      2.00000
     83      -5.7611      2.00000
     84      -5.7177      2.00000
     85      -5.6825      2.00000
     86      -5.6004      2.00000
     87      -5.5769      2.00000
     88      -5.5558      2.00000
     89      -5.4969      2.00000
     90      -5.4490      2.00000
     91      -5.4198      2.00000
     92      -5.4042      2.00000
     93      -5.3047      2.00000
     94      -5.2354      2.00000
     95      -5.1468      2.00000
     96      -5.0680      2.00000
     97      -4.9884      2.00000
     98      -4.9609      2.00000
     99      -4.8261      2.00000
    100      -4.7720      2.00000
    101      -4.7561      2.00000
    102      -4.6351      2.00000
    103      -4.5876      2.00000
    104      -4.5703      2.00000
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    108      -4.4211      2.00000
    109      -4.2621      2.00000
    110      -4.2447      2.00000
    111      -4.2048      2.00000
    112      -4.1366      2.00000
    113      -4.1002      2.00000
    114      -3.8966      2.00000
    115      -3.7733      2.00000
    116      -3.7686      2.00000
    117      -3.7475      2.00000
    118      -3.3493      2.00000
    119      -2.9821      2.00000
    120      -2.8445      2.00000
    121      -2.8114      2.00000
    122      -2.7219      2.00000
    123      -2.6720      2.00000
    124      -2.6633      2.00000
    125      -2.5898      2.00000
    126      -2.5063      2.00000
    127      -2.4773      2.00000
    128      -2.4444      2.00000
    129      -2.3627      2.00000
    130      -2.3154      2.00000
    131      -2.2937      2.00000
    132      -2.2902      2.00000
    133      -2.2029      2.00000
    134      -2.1703      2.00000
    135      -2.1082      2.00000
    136      -2.0883      2.00000
    137      -2.0779      2.00000
    138      -2.0541      2.00000
    139      -1.8728      2.00000
    140      -1.8636      2.00000
    141      -1.8266      2.00000
    142      -1.6540      2.00000
    143      -1.6408      2.00000
    144      -1.6240      2.00000
    145      -1.3534      2.00000
    146      -1.3062      2.00000
    147      -1.3032      2.00000
    148      -1.2437      2.00000
    149      -1.2399      2.00000
    150      -1.2141      2.00000
    151      -1.1660      2.00000
    152      -1.0573      2.00000
    153      -1.0272      2.00001
    154      -0.8198      2.06653
    155      -0.7475      1.86823
    156      -0.6977      1.22490
    157       3.5930      0.00000
    158       3.6329      0.00000
    159       3.6972      0.00000
    160       3.7641      0.00000
    161       3.7842      0.00000
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    163       4.0244      0.00000
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    166       4.1359      0.00000
    167       4.2154      0.00000
    168       4.3967      0.00000
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    170       5.1033      0.00000
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    172       5.8610      0.00000
    173       6.0738      0.00000
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    175       6.3193      0.00000
    176       6.3974      0.00000
    177       6.5783      0.00000
    178       6.5960      0.00000
    179       6.7135      0.00000
    180       6.7642      0.00000
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    187       7.7295      0.00000
    188       7.7428      0.00000
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    194       8.2650      0.00000
    195       8.3176      0.00000
    196       8.4362      0.00000
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    198       8.7080      0.00000
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    200       8.7642      0.00000
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    205       9.2793      0.00000
    206       9.3786      0.00000
    207       9.4438      0.00000
    208       9.5954      0.00000
    209       9.7449      0.00000
    210       9.7464      0.00000
    211       9.7589      0.00000
    212       9.9041      0.00000
    213       9.9971      0.00000
    214      10.1726      0.00000
    215      10.1760      0.00000
    216      10.1915      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0456      2.00000
      2     -22.0057      2.00000
      3     -21.9849      2.00000
      4     -21.9610      2.00000
      5     -21.8669      2.00000
      6     -21.8554      2.00000
      7     -21.8446      2.00000
      8     -21.8332      2.00000
      9     -21.8124      2.00000
     10     -21.8010      2.00000
     11     -21.7843      2.00000
     12     -21.7748      2.00000
     13     -20.0390      2.00000
     14     -20.0345      2.00000
     15     -20.0336      2.00000
     16     -20.0316      2.00000
     17     -19.8068      2.00000
     18     -19.7612      2.00000
     19     -19.7156      2.00000
     20     -19.6918      2.00000
     21     -19.5895      2.00000
     22     -19.5714      2.00000
     23     -19.5570      2.00000
     24     -19.5461      2.00000
     25     -19.5201      2.00000
     26     -19.4900      2.00000
     27     -19.4789      2.00000
     28     -19.4729      2.00000
     29     -14.4675      2.00000
     30     -14.4660      2.00000
     31     -14.4636      2.00000
     32     -14.4622      2.00000
     33      -9.9177      2.00000
     34      -9.8881      2.00000
     35      -9.8371      2.00000
     36      -9.8066      2.00000
     37      -9.7176      2.00000
     38      -9.6525      2.00000
     39      -9.6407      2.00000
     40      -9.6141      2.00000
     41      -9.2385      2.00000
     42      -9.1810      2.00000
     43      -9.0564      2.00000
     44      -9.0214      2.00000
     45      -8.6104      2.00000
     46      -8.6004      2.00000
     47      -8.5866      2.00000
     48      -8.5763      2.00000
     49      -8.4767      2.00000
     50      -8.4177      2.00000
     51      -8.3003      2.00000
     52      -8.2594      2.00000
     53      -8.2439      2.00000
     54      -8.1903      2.00000
     55      -8.1101      2.00000
     56      -7.9657      2.00000
     57      -7.5919      2.00000
     58      -7.5279      2.00000
     59      -7.4529      2.00000
     60      -7.4190      2.00000
     61      -7.4182      2.00000
     62      -7.3908      2.00000
     63      -7.3863      2.00000
     64      -7.3555      2.00000
     65      -7.1424      2.00000
     66      -7.1299      2.00000
     67      -7.0805      2.00000
     68      -7.0575      2.00000
     69      -6.7860      2.00000
     70      -6.7319      2.00000
     71      -6.6848      2.00000
     72      -6.6369      2.00000
     73      -6.5923      2.00000
     74      -6.5666      2.00000
     75      -6.4242      2.00000
     76      -6.3976      2.00000
     77      -6.3079      2.00000
     78      -6.2484      2.00000
     79      -6.2142      2.00000
     80      -6.1414      2.00000
     81      -5.9846      2.00000
     82      -5.8508      2.00000
     83      -5.8447      2.00000
     84      -5.7277      2.00000
     85      -5.6919      2.00000
     86      -5.6188      2.00000
     87      -5.5848      2.00000
     88      -5.5574      2.00000
     89      -5.5099      2.00000
     90      -5.4919      2.00000
     91      -5.4295      2.00000
     92      -5.4199      2.00000
     93      -5.1972      2.00000
     94      -5.1652      2.00000
     95      -5.1511      2.00000
     96      -5.0770      2.00000
     97      -4.8667      2.00000
     98      -4.8127      2.00000
     99      -4.7875      2.00000
    100      -4.6911      2.00000
    101      -4.6814      2.00000
    102      -4.6282      2.00000
    103      -4.6252      2.00000
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    105      -4.5666      2.00000
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    107      -4.4974      2.00000
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    109      -4.2522      2.00000
    110      -4.2304      2.00000
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    113      -4.1045      2.00000
    114      -4.0461      2.00000
    115      -4.0251      2.00000
    116      -3.9792      2.00000
    117      -3.6312      2.00000
    118      -3.2878      2.00000
    119      -3.2724      2.00000
    120      -3.1064      2.00000
    121      -2.6443      2.00000
    122      -2.6418      2.00000
    123      -2.5937      2.00000
    124      -2.5399      2.00000
    125      -2.4783      2.00000
    126      -2.4337      2.00000
    127      -2.4009      2.00000
    128      -2.3952      2.00000
    129      -2.3103      2.00000
    130      -2.2721      2.00000
    131      -2.2432      2.00000
    132      -2.2021      2.00000
    133      -2.1955      2.00000
    134      -2.1648      2.00000
    135      -2.1447      2.00000
    136      -2.1203      2.00000
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    138      -2.0146      2.00000
    139      -1.9761      2.00000
    140      -1.8618      2.00000
    141      -1.8542      2.00000
    142      -1.7269      2.00000
    143      -1.6635      2.00000
    144      -1.6528      2.00000
    145      -1.3649      2.00000
    146      -1.2936      2.00000
    147      -1.2854      2.00000
    148      -1.2689      2.00000
    149      -1.1886      2.00000
    150      -1.1783      2.00000
    151      -1.0922      2.00000
    152      -1.0428      2.00000
    153      -0.9925      2.00012
    154      -0.9062      2.00739
    155      -0.8538      2.03753
    156      -0.8223      2.06492
    157       3.6046      0.00000
    158       3.6777      0.00000
    159       3.7497      0.00000
    160       3.8157      0.00000
    161       3.8493      0.00000
    162       3.8769      0.00000
    163       3.9508      0.00000
    164       3.9869      0.00000
    165       4.0989      0.00000
    166       4.1577      0.00000
    167       4.2263      0.00000
    168       4.3399      0.00000
    169       4.8229      0.00000
    170       5.2865      0.00000
    171       5.2944      0.00000
    172       5.6491      0.00000
    173       6.0294      0.00000
    174       6.0912      0.00000
    175       6.2620      0.00000
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    177       6.5845      0.00000
    178       6.6030      0.00000
    179       6.7456      0.00000
    180       6.8522      0.00000
    181       6.9298      0.00000
    182       7.0509      0.00000
    183       7.1396      0.00000
    184       7.2950      0.00000
    185       7.4424      0.00000
    186       7.5836      0.00000
    187       7.6264      0.00000
    188       7.8722      0.00000
    189       7.9651      0.00000
    190       7.9947      0.00000
    191       8.1631      0.00000
    192       8.1974      0.00000
    193       8.3438      0.00000
    194       8.4212      0.00000
    195       8.4641      0.00000
    196       8.5280      0.00000
    197       8.6287      0.00000
    198       8.7008      0.00000
    199       8.7911      0.00000
    200       8.9025      0.00000
    201       9.0011      0.00000
    202       9.1247      0.00000
    203       9.1609      0.00000
    204       9.2237      0.00000
    205       9.2468      0.00000
    206       9.2976      0.00000
    207       9.3234      0.00000
    208       9.5385      0.00000
    209       9.6518      0.00000
    210       9.7181      0.00000
    211       9.9604      0.00000
    212      10.0207      0.00000
    213      10.0665      0.00000
    214      10.0997      0.00000
    215      10.1419      0.00000
    216      10.1594      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0412      2.00000
      2     -22.0121      2.00000
      3     -21.9336      2.00000
      4     -21.9314      2.00000
      5     -21.9088      2.00000
      6     -21.8940      2.00000
      7     -21.8444      2.00000
      8     -21.8297      2.00000
      9     -21.8128      2.00000
     10     -21.7995      2.00000
     11     -21.7898      2.00000
     12     -21.7766      2.00000
     13     -20.0368      2.00000
     14     -20.0329      2.00000
     15     -20.0323      2.00000
     16     -20.0314      2.00000
     17     -19.8164      2.00000
     18     -19.7786      2.00000
     19     -19.6636      2.00000
     20     -19.6468      2.00000
     21     -19.6410      2.00000
     22     -19.6330      2.00000
     23     -19.5585      2.00000
     24     -19.5316      2.00000
     25     -19.5073      2.00000
     26     -19.4790      2.00000
     27     -19.4749      2.00000
     28     -19.4724      2.00000
     29     -14.4673      2.00000
     30     -14.4662      2.00000
     31     -14.4634      2.00000
     32     -14.4622      2.00000
     33      -9.8428      2.00000
     34      -9.7911      2.00000
     35      -9.7730      2.00000
     36      -9.7058      2.00000
     37      -9.6732      2.00000
     38      -9.6345      2.00000
     39      -9.5644      2.00000
     40      -9.5249      2.00000
     41      -9.4214      2.00000
     42      -9.2870      2.00000
     43      -9.2440      2.00000
     44      -9.2037      2.00000
     45      -8.7075      2.00000
     46      -8.6964      2.00000
     47      -8.5768      2.00000
     48      -8.5704      2.00000
     49      -8.4428      2.00000
     50      -8.4296      2.00000
     51      -8.2644      2.00000
     52      -8.2582      2.00000
     53      -8.2118      2.00000
     54      -8.1838      2.00000
     55      -8.0528      2.00000
     56      -7.9384      2.00000
     57      -7.5547      2.00000
     58      -7.5186      2.00000
     59      -7.4888      2.00000
     60      -7.4626      2.00000
     61      -7.4243      2.00000
     62      -7.3809      2.00000
     63      -7.3608      2.00000
     64      -7.3431      2.00000
     65      -7.1014      2.00000
     66      -7.0988      2.00000
     67      -7.0728      2.00000
     68      -7.0374      2.00000
     69      -6.7346      2.00000
     70      -6.6769      2.00000
     71      -6.6723      2.00000
     72      -6.6246      2.00000
     73      -6.5958      2.00000
     74      -6.5844      2.00000
     75      -6.4937      2.00000
     76      -6.4876      2.00000
     77      -6.3060      2.00000
     78      -6.3024      2.00000
     79      -6.2260      2.00000
     80      -6.2201      2.00000
     81      -6.0050      2.00000
     82      -5.9218      2.00000
     83      -5.7807      2.00000
     84      -5.7527      2.00000
     85      -5.6557      2.00000
     86      -5.5956      2.00000
     87      -5.5811      2.00000
     88      -5.5477      2.00000
     89      -5.5125      2.00000
     90      -5.4610      2.00000
     91      -5.4134      2.00000
     92      -5.3765      2.00000
     93      -5.2148      2.00000
     94      -5.1988      2.00000
     95      -5.1041      2.00000
     96      -5.0990      2.00000
     97      -4.8534      2.00000
     98      -4.8321      2.00000
     99      -4.7728      2.00000
    100      -4.7249      2.00000
    101      -4.6779      2.00000
    102      -4.6646      2.00000
    103      -4.6137      2.00000
    104      -4.5630      2.00000
    105      -4.5499      2.00000
    106      -4.5143      2.00000
    107      -4.4874      2.00000
    108      -4.4515      2.00000
    109      -4.2632      2.00000
    110      -4.2421      2.00000
    111      -4.2077      2.00000
    112      -4.2040      2.00000
    113      -4.1609      2.00000
    114      -4.0617      2.00000
    115      -4.0596      2.00000
    116      -4.0031      2.00000
    117      -3.4913      2.00000
    118      -3.2125      2.00000
    119      -3.0646      2.00000
    120      -2.9918      2.00000
    121      -2.6199      2.00000
    122      -2.6142      2.00000
    123      -2.5442      2.00000
    124      -2.5348      2.00000
    125      -2.4462      2.00000
    126      -2.4224      2.00000
    127      -2.4091      2.00000
    128      -2.3033      2.00000
    129      -2.3024      2.00000
    130      -2.2659      2.00000
    131      -2.2513      2.00000
    132      -2.1939      2.00000
    133      -2.1849      2.00000
    134      -2.1654      2.00000
    135      -2.1182      2.00000
    136      -2.1064      2.00000
    137      -2.0192      2.00000
    138      -2.0135      2.00000
    139      -1.9469      2.00000
    140      -1.9213      2.00000
    141      -1.8362      2.00000
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    143      -1.7723      2.00000
    144      -1.7188      2.00000
    145      -1.4760      2.00000
    146      -1.4458      2.00000
    147      -1.2742      2.00000
    148      -1.2697      2.00000
    149      -1.1787      2.00000
    150      -1.1453      2.00000
    151      -1.0645      2.00000
    152      -1.0280      2.00001
    153      -1.0074      2.00005
    154      -0.8885      2.01390
    155      -0.8640      2.02909
    156      -0.8233      2.06425
    157       3.5487      0.00000
    158       3.5740      0.00000
    159       3.7234      0.00000
    160       3.7627      0.00000
    161       3.8064      0.00000
    162       3.8648      0.00000
    163       3.9284      0.00000
    164       3.9660      0.00000
    165       4.1969      0.00000
    166       4.2112      0.00000
    167       4.2956      0.00000
    168       4.3711      0.00000
    169       4.9095      0.00000
    170       5.3486      0.00000
    171       5.5820      0.00000
    172       5.7679      0.00000
    173       6.0279      0.00000
    174       6.1426      0.00000
    175       6.1562      0.00000
    176       6.3168      0.00000
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    178       6.4080      0.00000
    179       6.5727      0.00000
    180       6.7103      0.00000
    181       6.9475      0.00000
    182       6.9754      0.00000
    183       7.1223      0.00000
    184       7.1961      0.00000
    185       7.6616      0.00000
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    187       7.8112      0.00000
    188       7.9207      0.00000
    189       7.9338      0.00000
    190       8.0561      0.00000
    191       8.0907      0.00000
    192       8.1270      0.00000
    193       8.2223      0.00000
    194       8.2386      0.00000
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    200       8.8980      0.00000
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    207       9.5542      0.00000
    208       9.6822      0.00000
    209       9.7499      0.00000
    210       9.8041      0.00000
    211       9.8836      0.00000
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    213       9.9891      0.00000
    214      10.0885      0.00000
    215      10.1246      0.00000
    216      10.2163      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0192      2.00000
      2     -21.9943      2.00000
      3     -21.9684      2.00000
      4     -21.9530      2.00000
      5     -21.8868      2.00000
      6     -21.8767      2.00000
      7     -21.8505      2.00000
      8     -21.8408      2.00000
      9     -21.8181      2.00000
     10     -21.8046      2.00000
     11     -21.7870      2.00000
     12     -21.7796      2.00000
     13     -20.0355      2.00000
     14     -20.0335      2.00000
     15     -20.0322      2.00000
     16     -20.0314      2.00000
     17     -19.7818      2.00000
     18     -19.7500      2.00000
     19     -19.7041      2.00000
     20     -19.6833      2.00000
     21     -19.6124      2.00000
     22     -19.6026      2.00000
     23     -19.5629      2.00000
     24     -19.5471      2.00000
     25     -19.5143      2.00000
     26     -19.5011      2.00000
     27     -19.4749      2.00000
     28     -19.4652      2.00000
     29     -14.4662      2.00000
     30     -14.4651      2.00000
     31     -14.4642      2.00000
     32     -14.4629      2.00000
     33      -9.8338      2.00000
     34      -9.8014      2.00000
     35      -9.7538      2.00000
     36      -9.7154      2.00000
     37      -9.6369      2.00000
     38      -9.6232      2.00000
     39      -9.5793      2.00000
     40      -9.5552      2.00000
     41      -9.3838      2.00000
     42      -9.2972      2.00000
     43      -9.2611      2.00000
     44      -9.2197      2.00000
     45      -8.7178      2.00000
     46      -8.7063      2.00000
     47      -8.5811      2.00000
     48      -8.5744      2.00000
     49      -8.4090      2.00000
     50      -8.3604      2.00000
     51      -8.3025      2.00000
     52      -8.2769      2.00000
     53      -8.2107      2.00000
     54      -8.1347      2.00000
     55      -8.1130      2.00000
     56      -7.9878      2.00000
     57      -7.5386      2.00000
     58      -7.5210      2.00000
     59      -7.4926      2.00000
     60      -7.4696      2.00000
     61      -7.3991      2.00000
     62      -7.3772      2.00000
     63      -7.3649      2.00000
     64      -7.3455      2.00000
     65      -7.0966      2.00000
     66      -7.0907      2.00000
     67      -7.0764      2.00000
     68      -7.0472      2.00000
     69      -6.7536      2.00000
     70      -6.6919      2.00000
     71      -6.6790      2.00000
     72      -6.6469      2.00000
     73      -6.5769      2.00000
     74      -6.5555      2.00000
     75      -6.4777      2.00000
     76      -6.4333      2.00000
     77      -6.3248      2.00000
     78      -6.3101      2.00000
     79      -6.2457      2.00000
     80      -6.2033      2.00000
     81      -5.9911      2.00000
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     83      -5.8144      2.00000
     84      -5.7795      2.00000
     85      -5.6428      2.00000
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     87      -5.5743      2.00000
     88      -5.5408      2.00000
     89      -5.5062      2.00000
     90      -5.4854      2.00000
     91      -5.4186      2.00000
     92      -5.3679      2.00000
     93      -5.2263      2.00000
     94      -5.1660      2.00000
     95      -5.1221      2.00000
     96      -5.1079      2.00000
     97      -4.8899      2.00000
     98      -4.8313      2.00000
     99      -4.7776      2.00000
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    110      -4.2496      2.00000
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    114      -4.0418      2.00000
    115      -4.0121      2.00000
    116      -3.8824      2.00000
    117      -3.3352      2.00000
    118      -3.1311      2.00000
    119      -2.9359      2.00000
    120      -2.8817      2.00000
    121      -2.8046      2.00000
    122      -2.7645      2.00000
    123      -2.6234      2.00000
    124      -2.5367      2.00000
    125      -2.4775      2.00000
    126      -2.4234      2.00000
    127      -2.3668      2.00000
    128      -2.3359      2.00000
    129      -2.2988      2.00000
    130      -2.2731      2.00000
    131      -2.2445      2.00000
    132      -2.2133      2.00000
    133      -2.1734      2.00000
    134      -2.1152      2.00000
    135      -2.0798      2.00000
    136      -2.0486      2.00000
    137      -2.0122      2.00000
    138      -1.9935      2.00000
    139      -1.9620      2.00000
    140      -1.9281      2.00000
    141      -1.8619      2.00000
    142      -1.7961      2.00000
    143      -1.7545      2.00000
    144      -1.7355      2.00000
    145      -1.4815      2.00000
    146      -1.4472      2.00000
    147      -1.3478      2.00000
    148      -1.2892      2.00000
    149      -1.2333      2.00000
    150      -1.1695      2.00000
    151      -1.1349      2.00000
    152      -1.1048      2.00000
    153      -0.9550      2.00087
    154      -0.8921      2.01231
    155      -0.8335      2.05602
    156      -0.7760      2.02865
    157       3.5976      0.00000
    158       3.6407      0.00000
    159       3.7035      0.00000
    160       3.7634      0.00000
    161       3.8310      0.00000
    162       3.8785      0.00000
    163       3.9105      0.00000
    164       3.9509      0.00000
    165       4.1312      0.00000
    166       4.2269      0.00000
    167       4.2636      0.00000
    168       4.3355      0.00000
    169       5.0673      0.00000
    170       5.4348      0.00000
    171       5.5029      0.00000
    172       5.7112      0.00000
    173       5.8459      0.00000
    174       5.9902      0.00000
    175       6.0457      0.00000
    176       6.1651      0.00000
    177       6.3442      0.00000
    178       6.3959      0.00000
    179       6.4596      0.00000
    180       6.6037      0.00000
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    183       7.2678      0.00000
    184       7.3385      0.00000
    185       7.6646      0.00000
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    187       7.8524      0.00000
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    195       8.4282      0.00000
    196       8.4788      0.00000
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    198       8.6650      0.00000
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    200       8.9421      0.00000
    201       9.0515      0.00000
    202       9.1129      0.00000
    203       9.1675      0.00000
    204       9.2749      0.00000
    205       9.3038      0.00000
    206       9.4124      0.00000
    207       9.5108      0.00000
    208       9.5719      0.00000
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    210       9.7456      0.00000
    211       9.8129      0.00000
    212       9.8988      0.00000
    213       9.9861      0.00000
    214      10.0330      0.00000
    215      10.1079      0.00000
    216      10.1504      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0457      2.00000
      2     -22.0057      2.00000
      3     -21.9848      2.00000
      4     -21.9612      2.00000
      5     -21.8669      2.00000
      6     -21.8555      2.00000
      7     -21.8448      2.00000
      8     -21.8326      2.00000
      9     -21.8127      2.00000
     10     -21.8010      2.00000
     11     -21.7844      2.00000
     12     -21.7748      2.00000
     13     -20.0391      2.00000
     14     -20.0343      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8067      2.00000
     18     -19.7613      2.00000
     19     -19.7158      2.00000
     20     -19.6916      2.00000
     21     -19.5895      2.00000
     22     -19.5712      2.00000
     23     -19.5569      2.00000
     24     -19.5463      2.00000
     25     -19.5202      2.00000
     26     -19.4899      2.00000
     27     -19.4790      2.00000
     28     -19.4728      2.00000
     29     -14.4675      2.00000
     30     -14.4660      2.00000
     31     -14.4636      2.00000
     32     -14.4622      2.00000
     33      -9.9177      2.00000
     34      -9.8881      2.00000
     35      -9.8372      2.00000
     36      -9.8064      2.00000
     37      -9.7174      2.00000
     38      -9.6525      2.00000
     39      -9.6417      2.00000
     40      -9.6134      2.00000
     41      -9.2384      2.00000
     42      -9.1809      2.00000
     43      -9.0566      2.00000
     44      -9.0215      2.00000
     45      -8.6104      2.00000
     46      -8.6015      2.00000
     47      -8.5869      2.00000
     48      -8.5755      2.00000
     49      -8.4762      2.00000
     50      -8.4176      2.00000
     51      -8.3002      2.00000
     52      -8.2590      2.00000
     53      -8.2428      2.00000
     54      -8.1914      2.00000
     55      -8.1109      2.00000
     56      -7.9654      2.00000
     57      -7.5915      2.00000
     58      -7.5286      2.00000
     59      -7.4516      2.00000
     60      -7.4205      2.00000
     61      -7.4186      2.00000
     62      -7.3911      2.00000
     63      -7.3857      2.00000
     64      -7.3548      2.00000
     65      -7.1431      2.00000
     66      -7.1295      2.00000
     67      -7.0800      2.00000
     68      -7.0579      2.00000
     69      -6.7857      2.00000
     70      -6.7321      2.00000
     71      -6.6847      2.00000
     72      -6.6382      2.00000
     73      -6.5912      2.00000
     74      -6.5649      2.00000
     75      -6.4258      2.00000
     76      -6.3969      2.00000
     77      -6.3074      2.00000
     78      -6.2498      2.00000
     79      -6.2150      2.00000
     80      -6.1405      2.00000
     81      -5.9847      2.00000
     82      -5.8500      2.00000
     83      -5.8448      2.00000
     84      -5.7283      2.00000
     85      -5.6925      2.00000
     86      -5.6172      2.00000
     87      -5.5843      2.00000
     88      -5.5576      2.00000
     89      -5.5097      2.00000
     90      -5.4935      2.00000
     91      -5.4305      2.00000
     92      -5.4185      2.00000
     93      -5.1996      2.00000
     94      -5.1625      2.00000
     95      -5.1514      2.00000
     96      -5.0769      2.00000
     97      -4.8667      2.00000
     98      -4.8129      2.00000
     99      -4.7869      2.00000
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    107      -4.4974      2.00000
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    115      -4.0251      2.00000
    116      -3.9792      2.00000
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    150      -1.1800      2.00000
    151      -1.0919      2.00000
    152      -1.0422      2.00001
    153      -0.9926      2.00012
    154      -0.9061      2.00743
    155      -0.8539      2.03743
    156      -0.8223      2.06493
    157       3.6047      0.00000
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    160       3.8162      0.00000
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    188       7.8734      0.00000
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    190       7.9946      0.00000
    191       8.1628      0.00000
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    194       8.4210      0.00000
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    200       8.9025      0.00000
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    206       9.2984      0.00000
    207       9.3234      0.00000
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    209       9.6514      0.00000
    210       9.7179      0.00000
    211       9.9637      0.00000
    212      10.0201      0.00000
    213      10.0673      0.00000
    214      10.0975      0.00000
    215      10.1414      0.00000
    216      10.1580      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0196      2.00000
      2     -21.9940      2.00000
      3     -21.9680      2.00000
      4     -21.9528      2.00000
      5     -21.8884      2.00000
      6     -21.8767      2.00000
      7     -21.8482      2.00000
      8     -21.8402      2.00000
      9     -21.8208      2.00000
     10     -21.8036      2.00000
     11     -21.7892      2.00000
     12     -21.7776      2.00000
     13     -20.0356      2.00000
     14     -20.0332      2.00000
     15     -20.0324      2.00000
     16     -20.0314      2.00000
     17     -19.7819      2.00000
     18     -19.7498      2.00000
     19     -19.7046      2.00000
     20     -19.6830      2.00000
     21     -19.6122      2.00000
     22     -19.6028      2.00000
     23     -19.5635      2.00000
     24     -19.5471      2.00000
     25     -19.5131      2.00000
     26     -19.5018      2.00000
     27     -19.4732      2.00000
     28     -19.4668      2.00000
     29     -14.4662      2.00000
     30     -14.4651      2.00000
     31     -14.4642      2.00000
     32     -14.4630      2.00000
     33      -9.8346      2.00000
     34      -9.7996      2.00000
     35      -9.7548      2.00000
     36      -9.7156      2.00000
     37      -9.6374      2.00000
     38      -9.6242      2.00000
     39      -9.5737      2.00000
     40      -9.5589      2.00000
     41      -9.3843      2.00000
     42      -9.2979      2.00000
     43      -9.2603      2.00000
     44      -9.2196      2.00000
     45      -8.7180      2.00000
     46      -8.7060      2.00000
     47      -8.5841      2.00000
     48      -8.5712      2.00000
     49      -8.4107      2.00000
     50      -8.3603      2.00000
     51      -8.3018      2.00000
     52      -8.2768      2.00000
     53      -8.2101      2.00000
     54      -8.1352      2.00000
     55      -8.1130      2.00000
     56      -7.9865      2.00000
     57      -7.5394      2.00000
     58      -7.5196      2.00000
     59      -7.4941      2.00000
     60      -7.4697      2.00000
     61      -7.4003      2.00000
     62      -7.3776      2.00000
     63      -7.3640      2.00000
     64      -7.3457      2.00000
     65      -7.0976      2.00000
     66      -7.0904      2.00000
     67      -7.0755      2.00000
     68      -7.0465      2.00000
     69      -6.7549      2.00000
     70      -6.6900      2.00000
     71      -6.6791      2.00000
     72      -6.6455      2.00000
     73      -6.5785      2.00000
     74      -6.5558      2.00000
     75      -6.4786      2.00000
     76      -6.4326      2.00000
     77      -6.3236      2.00000
     78      -6.3100      2.00000
     79      -6.2461      2.00000
     80      -6.2033      2.00000
     81      -5.9915      2.00000
     82      -5.9281      2.00000
     83      -5.8131      2.00000
     84      -5.7808      2.00000
     85      -5.6426      2.00000
     86      -5.6105      2.00000
     87      -5.5752      2.00000
     88      -5.5404      2.00000
     89      -5.5040      2.00000
     90      -5.4875      2.00000
     91      -5.4189      2.00000
     92      -5.3673      2.00000
     93      -5.2274      2.00000
     94      -5.1665      2.00000
     95      -5.1228      2.00000
     96      -5.1062      2.00000
     97      -4.8896      2.00000
     98      -4.8317      2.00000
     99      -4.7787      2.00000
    100      -4.7396      2.00000
    101      -4.6984      2.00000
    102      -4.6708      2.00000
    103      -4.6268      2.00000
    104      -4.6146      2.00000
    105      -4.5852      2.00000
    106      -4.5155      2.00000
    107      -4.4650      2.00000
    108      -4.4281      2.00000
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    116      -3.8824      2.00000
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    138      -1.9908      2.00000
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    140      -1.9283      2.00000
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    142      -1.8006      2.00000
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    156      -0.7776      2.03337
    157       3.5962      0.00000
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    160       3.7631      0.00000
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    201       9.0510      0.00000
    202       9.1139      0.00000
    203       9.1676      0.00000
    204       9.2746      0.00000
    205       9.3035      0.00000
    206       9.4123      0.00000
    207       9.5100      0.00000
    208       9.5714      0.00000
    209       9.6614      0.00000
    210       9.7459      0.00000
    211       9.8133      0.00000
    212       9.8997      0.00000
    213       9.9867      0.00000
    214      10.0330      0.00000
    215      10.1066      0.00000
    216      10.1502      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0407      2.00000
      2     -22.0131      2.00000
      3     -21.9336      2.00000
      4     -21.9313      2.00000
      5     -21.9031      2.00000
      6     -21.8983      2.00000
      7     -21.8507      2.00000
      8     -21.8252      2.00000
      9     -21.8085      2.00000
     10     -21.8023      2.00000
     11     -21.7899      2.00000
     12     -21.7772      2.00000
     13     -20.0367      2.00000
     14     -20.0332      2.00000
     15     -20.0323      2.00000
     16     -20.0313      2.00000
     17     -19.8156      2.00000
     18     -19.7804      2.00000
     19     -19.6576      2.00000
     20     -19.6487      2.00000
     21     -19.6397      2.00000
     22     -19.6368      2.00000
     23     -19.5610      2.00000
     24     -19.5337      2.00000
     25     -19.4996      2.00000
     26     -19.4825      2.00000
     27     -19.4752      2.00000
     28     -19.4725      2.00000
     29     -14.4673      2.00000
     30     -14.4662      2.00000
     31     -14.4634      2.00000
     32     -14.4622      2.00000
     33      -9.8418      2.00000
     34      -9.7938      2.00000
     35      -9.7741      2.00000
     36      -9.7018      2.00000
     37      -9.6723      2.00000
     38      -9.6320      2.00000
     39      -9.5720      2.00000
     40      -9.5229      2.00000
     41      -9.4194      2.00000
     42      -9.2894      2.00000
     43      -9.2446      2.00000
     44      -9.2015      2.00000
     45      -8.7076      2.00000
     46      -8.6958      2.00000
     47      -8.5771      2.00000
     48      -8.5715      2.00000
     49      -8.4428      2.00000
     50      -8.4288      2.00000
     51      -8.2642      2.00000
     52      -8.2583      2.00000
     53      -8.2117      2.00000
     54      -8.1847      2.00000
     55      -8.0521      2.00000
     56      -7.9386      2.00000
     57      -7.5547      2.00000
     58      -7.5185      2.00000
     59      -7.4890      2.00000
     60      -7.4621      2.00000
     61      -7.4242      2.00000
     62      -7.3820      2.00000
     63      -7.3597      2.00000
     64      -7.3436      2.00000
     65      -7.1017      2.00000
     66      -7.0989      2.00000
     67      -7.0723      2.00000
     68      -7.0375      2.00000
     69      -6.7341      2.00000
     70      -6.6773      2.00000
     71      -6.6722      2.00000
     72      -6.6245      2.00000
     73      -6.5960      2.00000
     74      -6.5853      2.00000
     75      -6.4920      2.00000
     76      -6.4883      2.00000
     77      -6.3074      2.00000
     78      -6.3013      2.00000
     79      -6.2268      2.00000
     80      -6.2193      2.00000
     81      -6.0039      2.00000
     82      -5.9238      2.00000
     83      -5.7788      2.00000
     84      -5.7539      2.00000
     85      -5.6571      2.00000
     86      -5.5939      2.00000
     87      -5.5800      2.00000
     88      -5.5480      2.00000
     89      -5.5117      2.00000
     90      -5.4624      2.00000
     91      -5.4151      2.00000
     92      -5.3746      2.00000
     93      -5.2156      2.00000
     94      -5.1990      2.00000
     95      -5.1026      2.00000
     96      -5.0993      2.00000
     97      -4.8537      2.00000
     98      -4.8322      2.00000
     99      -4.7725      2.00000
    100      -4.7251      2.00000
    101      -4.6775      2.00000
    102      -4.6650      2.00000
    103      -4.6138      2.00000
    104      -4.5629      2.00000
    105      -4.5499      2.00000
    106      -4.5139      2.00000
    107      -4.4878      2.00000
    108      -4.4514      2.00000
    109      -4.2633      2.00000
    110      -4.2420      2.00000
    111      -4.2077      2.00000
    112      -4.2041      2.00000
    113      -4.1609      2.00000
    114      -4.0615      2.00000
    115      -4.0597      2.00000
    116      -4.0032      2.00000
    117      -3.4912      2.00000
    118      -3.2127      2.00000
    119      -3.0645      2.00000
    120      -2.9916      2.00000
    121      -2.6189      2.00000
    122      -2.6144      2.00000
    123      -2.5448      2.00000
    124      -2.5348      2.00000
    125      -2.4479      2.00000
    126      -2.4236      2.00000
    127      -2.4097      2.00000
    128      -2.3039      2.00000
    129      -2.3023      2.00000
    130      -2.2639      2.00000
    131      -2.2492      2.00000
    132      -2.1933      2.00000
    133      -2.1833      2.00000
    134      -2.1646      2.00000
    135      -2.1189      2.00000
    136      -2.1072      2.00000
    137      -2.0192      2.00000
    138      -2.0178      2.00000
    139      -1.9437      2.00000
    140      -1.9227      2.00000
    141      -1.8359      2.00000
    142      -1.8156      2.00000
    143      -1.7715      2.00000
    144      -1.7200      2.00000
    145      -1.4768      2.00000
    146      -1.4461      2.00000
    147      -1.2749      2.00000
    148      -1.2678      2.00000
    149      -1.1793      2.00000
    150      -1.1446      2.00000
    151      -1.0644      2.00000
    152      -1.0292      2.00001
    153      -1.0079      2.00005
    154      -0.8875      2.01437
    155      -0.8643      2.02883
    156      -0.8231      2.06436
    157       3.5492      0.00000
    158       3.5735      0.00000
    159       3.7257      0.00000
    160       3.7607      0.00000
    161       3.8034      0.00000
    162       3.8669      0.00000
    163       3.9288      0.00000
    164       3.9663      0.00000
    165       4.2001      0.00000
    166       4.2095      0.00000
    167       4.2917      0.00000
    168       4.3733      0.00000
    169       4.9095      0.00000
    170       5.3485      0.00000
    171       5.5819      0.00000
    172       5.7677      0.00000
    173       6.0278      0.00000
    174       6.1436      0.00000
    175       6.1561      0.00000
    176       6.3169      0.00000
    177       6.3352      0.00000
    178       6.4079      0.00000
    179       6.5730      0.00000
    180       6.7100      0.00000
    181       6.9481      0.00000
    182       6.9751      0.00000
    183       7.1226      0.00000
    184       7.1955      0.00000
    185       7.6617      0.00000
    186       7.6807      0.00000
    187       7.8113      0.00000
    188       7.9199      0.00000
    189       7.9332      0.00000
    190       8.0569      0.00000
    191       8.0917      0.00000
    192       8.1271      0.00000
    193       8.2222      0.00000
    194       8.2388      0.00000
    195       8.3937      0.00000
    196       8.5062      0.00000
    197       8.5402      0.00000
    198       8.6677      0.00000
    199       8.8127      0.00000
    200       8.8973      0.00000
    201       8.9010      0.00000
    202       9.0842      0.00000
    203       9.1811      0.00000
    204       9.2034      0.00000
    205       9.2528      0.00000
    206       9.4714      0.00000
    207       9.5538      0.00000
    208       9.6826      0.00000
    209       9.7506      0.00000
    210       9.8047      0.00000
    211       9.8836      0.00000
    212       9.9199      0.00000
    213       9.9898      0.00000
    214      10.0893      0.00000
    215      10.1244      0.00000
    216      10.2169      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0192      2.00000
      2     -21.9953      2.00000
      3     -21.9669      2.00000
      4     -21.9531      2.00000
      5     -21.8866      2.00000
      6     -21.8773      2.00000
      7     -21.8536      2.00000
      8     -21.8367      2.00000
      9     -21.8182      2.00000
     10     -21.8054      2.00000
     11     -21.7896      2.00000
     12     -21.7773      2.00000
     13     -20.0354      2.00000
     14     -20.0335      2.00000
     15     -20.0325      2.00000
     16     -20.0312      2.00000
     17     -19.7810      2.00000
     18     -19.7520      2.00000
     19     -19.7012      2.00000
     20     -19.6846      2.00000
     21     -19.6127      2.00000
     22     -19.6019      2.00000
     23     -19.5662      2.00000
     24     -19.5458      2.00000
     25     -19.5091      2.00000
     26     -19.5049      2.00000
     27     -19.4733      2.00000
     28     -19.4669      2.00000
     29     -14.4662      2.00000
     30     -14.4651      2.00000
     31     -14.4642      2.00000
     32     -14.4629      2.00000
     33      -9.8316      2.00000
     34      -9.8046      2.00000
     35      -9.7555      2.00000
     36      -9.7128      2.00000
     37      -9.6377      2.00000
     38      -9.6180      2.00000
     39      -9.5823      2.00000
     40      -9.5564      2.00000
     41      -9.3832      2.00000
     42      -9.2985      2.00000
     43      -9.2644      2.00000
     44      -9.2155      2.00000
     45      -8.7179      2.00000
     46      -8.7058      2.00000
     47      -8.5840      2.00000
     48      -8.5720      2.00000
     49      -8.4098      2.00000
     50      -8.3603      2.00000
     51      -8.3026      2.00000
     52      -8.2767      2.00000
     53      -8.2105      2.00000
     54      -8.1356      2.00000
     55      -8.1115      2.00000
     56      -7.9872      2.00000
     57      -7.5391      2.00000
     58      -7.5189      2.00000
     59      -7.4935      2.00000
     60      -7.4707      2.00000
     61      -7.4009      2.00000
     62      -7.3773      2.00000
     63      -7.3639      2.00000
     64      -7.3459      2.00000
     65      -7.0974      2.00000
     66      -7.0887      2.00000
     67      -7.0771      2.00000
     68      -7.0470      2.00000
     69      -6.7546      2.00000
     70      -6.6902      2.00000
     71      -6.6786      2.00000
     72      -6.6469      2.00000
     73      -6.5749      2.00000
     74      -6.5594      2.00000
     75      -6.4790      2.00000
     76      -6.4314      2.00000
     77      -6.3223      2.00000
     78      -6.3111      2.00000
     79      -6.2466      2.00000
     80      -6.2032      2.00000
     81      -5.9910      2.00000
     82      -5.9292      2.00000
     83      -5.8119      2.00000
     84      -5.7822      2.00000
     85      -5.6431      2.00000
     86      -5.6094      2.00000
     87      -5.5751      2.00000
     88      -5.5409      2.00000
     89      -5.5037      2.00000
     90      -5.4855      2.00000
     91      -5.4181      2.00000
     92      -5.3702      2.00000
     93      -5.2258      2.00000
     94      -5.1682      2.00000
     95      -5.1214      2.00000
     96      -5.1066      2.00000
     97      -4.8901      2.00000
     98      -4.8318      2.00000
     99      -4.7780      2.00000
    100      -4.7396      2.00000
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    103      -4.6269      2.00000
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    105      -4.5850      2.00000
    106      -4.5155      2.00000
    107      -4.4651      2.00000
    108      -4.4281      2.00000
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    110      -4.2499      2.00000
    111      -4.2422      2.00000
    112      -4.2181      2.00000
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    116      -3.8824      2.00000
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    119      -2.9364      2.00000
    120      -2.8817      2.00000
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    125      -2.4793      2.00000
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    150      -1.1690      2.00000
    151      -1.1343      2.00000
    152      -1.1067      2.00000
    153      -0.9548      2.00088
    154      -0.8928      2.01202
    155      -0.8310      2.05816
    156      -0.7774      2.03277
    157       3.5962      0.00000
    158       3.6437      0.00000
    159       3.7036      0.00000
    160       3.7633      0.00000
    161       3.8261      0.00000
    162       3.8763      0.00000
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    165       4.1348      0.00000
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    168       4.3394      0.00000
    169       5.0668      0.00000
    170       5.4348      0.00000
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    184       7.3395      0.00000
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    187       7.8526      0.00000
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    189       8.0361      0.00000
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    200       8.9439      0.00000
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    213       9.9871      0.00000
    214      10.0322      0.00000
    215      10.1084      0.00000
    216      10.1482      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0188      2.00000
      2     -21.9955      2.00000
      3     -21.9671      2.00000
      4     -21.9536      2.00000
      5     -21.8845      2.00000
      6     -21.8780      2.00000
      7     -21.8551      2.00000
      8     -21.8372      2.00000
      9     -21.8173      2.00000
     10     -21.8048      2.00000
     11     -21.7880      2.00000
     12     -21.7792      2.00000
     13     -20.0354      2.00000
     14     -20.0335      2.00000
     15     -20.0324      2.00000
     16     -20.0313      2.00000
     17     -19.7809      2.00000
     18     -19.7523      2.00000
     19     -19.7011      2.00000
     20     -19.6846      2.00000
     21     -19.6127      2.00000
     22     -19.6018      2.00000
     23     -19.5657      2.00000
     24     -19.5458      2.00000
     25     -19.5114      2.00000
     26     -19.5031      2.00000
     27     -19.4750      2.00000
     28     -19.4653      2.00000
     29     -14.4662      2.00000
     30     -14.4651      2.00000
     31     -14.4642      2.00000
     32     -14.4629      2.00000
     33      -9.8316      2.00000
     34      -9.8050      2.00000
     35      -9.7559      2.00000
     36      -9.7108      2.00000
     37      -9.6365      2.00000
     38      -9.6210      2.00000
     39      -9.5840      2.00000
     40      -9.5546      2.00000
     41      -9.3823      2.00000
     42      -9.2981      2.00000
     43      -9.2645      2.00000
     44      -9.2164      2.00000
     45      -8.7176      2.00000
     46      -8.7061      2.00000
     47      -8.5821      2.00000
     48      -8.5744      2.00000
     49      -8.4106      2.00000
     50      -8.3581      2.00000
     51      -8.3022      2.00000
     52      -8.2775      2.00000
     53      -8.2099      2.00000
     54      -8.1355      2.00000
     55      -8.1126      2.00000
     56      -7.9881      2.00000
     57      -7.5384      2.00000
     58      -7.5205      2.00000
     59      -7.4925      2.00000
     60      -7.4701      2.00000
     61      -7.3989      2.00000
     62      -7.3784      2.00000
     63      -7.3642      2.00000
     64      -7.3457      2.00000
     65      -7.0979      2.00000
     66      -7.0914      2.00000
     67      -7.0745      2.00000
     68      -7.0472      2.00000
     69      -6.7534      2.00000
     70      -6.6933      2.00000
     71      -6.6782      2.00000
     72      -6.6454      2.00000
     73      -6.5758      2.00000
     74      -6.5579      2.00000
     75      -6.4777      2.00000
     76      -6.4325      2.00000
     77      -6.3236      2.00000
     78      -6.3119      2.00000
     79      -6.2462      2.00000
     80      -6.2023      2.00000
     81      -5.9904      2.00000
     82      -5.9295      2.00000
     83      -5.8132      2.00000
     84      -5.7800      2.00000
     85      -5.6434      2.00000
     86      -5.6096      2.00000
     87      -5.5754      2.00000
     88      -5.5411      2.00000
     89      -5.5045      2.00000
     90      -5.4861      2.00000
     91      -5.4205      2.00000
     92      -5.3668      2.00000
     93      -5.2253      2.00000
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     95      -5.1212      2.00000
     96      -5.1084      2.00000
     97      -4.8903      2.00000
     98      -4.8315      2.00000
     99      -4.7777      2.00000
    100      -4.7405      2.00000
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    138      -1.9903      2.00000
    139      -1.9627      2.00000
    140      -1.9289      2.00000
    141      -1.8618      2.00000
    142      -1.7983      2.00000
    143      -1.7534      2.00000
    144      -1.7346      2.00000
    145      -1.4813      2.00000
    146      -1.4490      2.00000
    147      -1.3472      2.00000
    148      -1.2883      2.00000
    149      -1.2321      2.00000
    150      -1.1689      2.00000
    151      -1.1355      2.00000
    152      -1.1060      2.00000
    153      -0.9562      2.00082
    154      -0.8928      2.01202
    155      -0.8318      2.05745
    156      -0.7760      2.02858
    157       3.5979      0.00000
    158       3.6419      0.00000
    159       3.7029      0.00000
    160       3.7620      0.00000
    161       3.8306      0.00000
    162       3.8767      0.00000
    163       3.9082      0.00000
    164       3.9568      0.00000
    165       4.1366      0.00000
    166       4.2152      0.00000
    167       4.2662      0.00000
    168       4.3387      0.00000
    169       5.0673      0.00000
    170       5.4344      0.00000
    171       5.5023      0.00000
    172       5.7114      0.00000
    173       5.8465      0.00000
    174       5.9897      0.00000
    175       6.0462      0.00000
    176       6.1661      0.00000
    177       6.3445      0.00000
    178       6.3955      0.00000
    179       6.4598      0.00000
    180       6.6026      0.00000
    181       7.0554      0.00000
    182       7.1041      0.00000
    183       7.2678      0.00000
    184       7.3400      0.00000
    185       7.6636      0.00000
    186       7.7632      0.00000
    187       7.8532      0.00000
    188       7.9509      0.00000
    189       8.0364      0.00000
    190       8.0687      0.00000
    191       8.1404      0.00000
    192       8.2205      0.00000
    193       8.3406      0.00000
    194       8.3693      0.00000
    195       8.4281      0.00000
    196       8.4777      0.00000
    197       8.6128      0.00000
    198       8.6644      0.00000
    199       8.8272      0.00000
    200       8.9428      0.00000
    201       9.0515      0.00000
    202       9.1139      0.00000
    203       9.1678      0.00000
    204       9.2749      0.00000
    205       9.3032      0.00000
    206       9.4118      0.00000
    207       9.5100      0.00000
    208       9.5717      0.00000
    209       9.6621      0.00000
    210       9.7458      0.00000
    211       9.8136      0.00000
    212       9.8993      0.00000
    213       9.9855      0.00000
    214      10.0305      0.00000
    215      10.1082      0.00000
    216      10.1505      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.128
 17        1.570   3.566   0.000   5.136
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.567   0.000   5.137
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.707   0.000   2.581
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.624   0.042   0.000   0.667
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.939 131.274  39.663 249.876

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.78: real time    3.78
    STRESS:  cpu time    7.52: real time    7.53
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.81032 -2966.92848 -3816.56348     0.36697    -0.09467    -0.79582
  Hartree  3196.62190  3660.98222  3275.49365     0.20191     0.02457    -0.12741
  E(xc)   -1437.42028 -1435.02179 -1436.89433    -0.00005    -0.00014    -0.00072
  Local   -3195.24619 -4498.61069 -3311.80284    -0.53983     0.02992     0.73634
  n-local  -948.39933  -979.44834  -965.33587    -0.00058     0.00185     0.00720
  augment   313.70104   319.32303   317.84753    -0.00173     0.00119     0.00675
  Kinetic  5261.26008  5254.67936  5293.14640    -0.01577     0.02363     0.09616
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.90064     0.16905     1.08480     0.01093    -0.01364    -0.07749
  in kB       1.88836     0.35444     2.27449     0.02292    -0.02861    -0.16247
  external pressure =        1.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.616E-03 0.501E-03 -.187E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.120E-03 0.459E-03 0.100E-02
   0.100E+03 0.909E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.701E-04 -.670E-03 -.106E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.983E-04 -.320E-03 0.108E-02
   0.834E+02 -.987E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   -.301E-03 -.109E-03 -.118E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.109E-03 -.170E-03 0.888E-03
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.911E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.705E-03 -.191E-04 -.167E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.919E-05 -.115E-03 0.118E-02
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.768E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.152E-04 0.502E-03 -.115E-02
   0.758E+02 0.888E+02 0.126E+03   -.112E+03 -.768E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.238E-03 0.441E-03 0.193E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.651E-04 -.348E-03 -.683E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.428E-04 -.144E-03 0.102E-02
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.112E-03 -.613E-03 -.101E-02
   0.641E+02 0.752E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.488E-03 -.668E-03 0.113E-02
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.376E-03 0.601E-03 -.922E-03
   0.641E+02 -.752E+02 0.128E+03   -.471E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.427E-03 0.574E-03 0.162E-02
   -.822E+02 -.160E+03 -.375E+01   0.916E+02 0.182E+03 -.303E+02   -.940E+01 -.226E+02 0.339E+02   0.709E-03 -.302E-04 -.319E-04
   0.820E+02 0.160E+03 -.483E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.254E-03 0.380E-03 0.951E-03
   -.820E+02 0.160E+03 -.483E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.300E-03 -.552E-03 -.767E-03
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.178E-03 -.152E-03 0.801E-03
   0.102E+02 -.161E+03 0.312E+01   -.202E+02 0.185E+03 0.312E+02   0.993E+01 -.242E+02 -.342E+02   0.280E-03 0.257E-03 0.138E-02
   -.996E+01 0.161E+03 0.412E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   -.112E-03 0.348E-03 -.999E-03
   0.995E+01 0.161E+03 0.413E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   -.199E-03 -.443E-03 0.246E-03
   -.995E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   -.412E-05 -.169E-03 -.686E-03
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.494E+01 0.395E+01   -.316E-03 -.956E-04 -.105E-02
   0.587E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.494E+01 0.395E+01   0.126E-03 -.160E-03 0.641E-03
   -.587E+02 -.811E+02 0.410E+02   0.631E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.286E-03 -.616E-04 -.841E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.973E-05 0.506E-04 0.825E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.984E+02   0.300E+01 0.343E+01 -.637E+01   -.922E-04 0.576E-04 -.725E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.984E+02   -.300E+01 -.343E+01 -.636E+01   0.191E-03 -.105E-03 0.880E-03
   0.425E+02 -.387E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.447E-04 0.777E-04 -.397E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.314E-03 0.464E-04 0.815E-03
   -.271E+02 0.110E+03 -.473E+01   0.274E+02 -.118E+03 0.459E+01   -.285E+00 0.758E+01 0.147E+00   0.207E-02 0.191E-02 -.221E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   -.585E-04 0.286E-03 -.724E-04
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.289E+00 -.777E+01 0.151E+00   -.200E-03 -.556E-03 -.223E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   0.554E-04 -.165E-03 0.124E-03
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.345E-04 -.106E-03 -.269E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.554E-04 -.137E-03 0.174E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.168E-04 0.837E-04 -.188E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   -.122E-04 0.502E-04 0.198E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.504E+02   0.222E+01 0.247E+01 -.466E+01   -.340E-04 0.917E-04 -.219E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.280E-04 0.419E-04 0.236E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.504E+02   0.222E+01 -.247E+01 -.466E+01   0.300E-04 -.784E-04 -.108E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.367E-04 -.767E-05 0.232E-03
   -.706E+01 0.544E+02 -.756E+00   0.736E+01 -.598E+02 0.665E+00   -.304E+00 0.557E+01 0.912E-01   0.359E-03 0.171E-03 -.193E-04
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   -.864E-05 0.410E-04 0.209E-04
   -.709E+01 -.548E+02 -.744E+00   0.740E+01 0.605E+02 0.646E+00   -.312E+00 -.569E+01 0.946E-01   -.438E-04 -.122E-03 -.171E-04
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   0.903E-05 -.570E-04 0.424E-04
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.337E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.123E-03 0.122E-03 -.121E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.276E-04 0.569E-04 0.115E-03
   -.118E+02 0.278E+02 0.234E+02   0.123E+02 -.337E+02 -.260E+02   -.510E+00 0.593E+01 0.258E+01   0.119E-03 -.141E-03 -.106E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.189E-04 -.200E-04 0.126E-03
   0.360E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.135E-03 0.114E-03 -.113E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.243E-05 0.450E-04 0.123E-03
   0.360E+01 -.244E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.727E+00 -.464E+01 0.479E+01   0.748E-04 -.283E-03 -.185E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.296E-04 -.741E-04 0.147E-03
   -.389E+02 0.808E+00 -.191E+02   0.436E+02 -.180E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.197E-03 0.121E-03 0.676E-04
   0.389E+02 -.800E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.563E-05 0.773E-04 0.805E-05
   -.389E+02 -.826E+00 -.191E+02   0.436E+02 0.182E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.742E-04 -.264E-03 -.444E-04
   0.389E+02 0.800E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.259E-05 -.812E-04 -.472E-05
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.427E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.812E-04 0.105E-03 -.199E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.185E-04 0.775E-04 -.951E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.427E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.246E-04 -.109E-03 0.394E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.189E-04 -.953E-04 -.957E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.434E+00 0.528E+01 -.467E+01   0.632E-04 0.137E-03 0.494E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.134E-04 0.608E-04 -.545E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.376E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.421E-04 -.212E-03 0.147E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.101E-04 -.655E-04 -.629E-04
   -.511E+02 0.373E+00 0.463E+02   0.561E+02 0.850E-01 -.493E+02   -.494E+01 -.464E+00 0.294E+01   -.726E-03 0.604E-03 -.232E-03
   0.511E+02 -.344E+00 0.463E+02   -.561E+02 -.118E+00 -.493E+02   0.495E+01 0.467E+00 0.294E+01   0.397E-04 0.293E-03 0.333E-03
   -.511E+02 -.510E+00 0.464E+02   0.561E+02 0.629E-01 -.493E+02   -.495E+01 0.454E+00 0.294E+01   0.401E-03 -.112E-02 -.483E-03
   0.511E+02 0.341E+00 0.463E+02   -.561E+02 0.120E+00 -.493E+02   0.495E+01 -.467E+00 0.294E+01   -.434E-04 -.308E-03 0.375E-03
   0.140E+03 0.201E+02 0.404E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.498E+01 0.156E+02   -.109E-03 0.887E-03 -.174E-03
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.116E-04 0.327E-03 -.381E-04
   0.140E+03 -.202E+02 0.403E+01   -.168E+03 0.252E+02 -.196E+02   0.275E+02 -.498E+01 0.156E+02   0.124E-03 -.110E-02 -.512E-04
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.415E-04 -.385E-03 0.640E-04
   -.310E+02 0.566E+01 -.123E+01   0.304E+02 -.585E+01 0.109E+01   0.652E+00 0.179E+00 0.143E+00   0.748E-03 0.144E-02 -.344E-02
   0.310E+02 -.544E+01 -.994E+00   -.303E+02 0.555E+01 0.904E+00   -.636E+00 -.115E+00 0.853E-01   0.129E-03 0.170E-02 0.286E-02
   -.310E+02 -.557E+01 -.110E+01   0.304E+02 0.572E+01 0.984E+00   0.643E+00 -.149E+00 0.114E+00   0.110E-03 -.187E-02 -.226E-02
   0.310E+02 0.552E+01 -.112E+01   -.303E+02 -.566E+01 0.998E+00   -.639E+00 0.142E+00 0.117E+00   0.763E-03 -.117E-02 0.225E-02
 -----------------------------------------------------------------------------------------------
   -.623E-01 -.229E+00 -.870E+02   -.217E-12 -.410E-12 0.822E-13   0.586E-01 0.228E+00 0.868E+02   0.389E-02 -.328E-03 0.145E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.007740      0.001485      0.000089
      5.85174      4.41008      7.77832         0.006240     -0.001536      0.001693
      7.23227      0.58482      2.05292        -0.007857     -0.001743      0.002795
      1.49040      7.06570      7.77832         0.009143     -0.000065      0.002466
      1.17849      1.78907      2.03720        -0.002689      0.006309      0.002196
      7.54419      5.86146      7.76259         0.001155     -0.006989      0.002881
      5.53982      2.03619      2.03720        -0.001090     -0.005758      0.000684
      3.18285      5.61433      7.76259         0.003827      0.005070      0.000960
      3.88750      5.58035      0.47905         0.000068     -0.000365     -0.000595
      4.83517      2.07017      6.20445         0.001334     -0.000898      0.001900
      8.24884      5.89543      0.47905        -0.002335     -0.001957     -0.000583
      0.47384      1.75509      6.20445         0.002501      0.001596     -0.001517
      2.19921      7.04183      0.44383         0.003775     -0.001664     -0.000806
      6.52346      0.60869      6.16923        -0.002467     -0.001319     -0.000897
      6.56055      4.43396      0.44383         0.000662     -0.000298      0.000853
      2.16213      3.21657      6.16923        -0.001437      0.001458     -0.001145
      4.95944      4.93485      3.06032         0.034373      0.163821     -0.139854
      3.76324      2.71567      8.78572        -0.002047      0.004789     -0.006009
      0.59810      6.54093      3.06032         0.002085      0.004263     -0.006163
      8.12457      1.10959      8.78572        -0.001860     -0.004604     -0.005922
      4.40000      4.87738      5.22096        -0.040248      0.152084      0.137213
      4.32268      2.77314     10.94636         0.000166      0.006365      0.002502
      0.03866      6.59841      5.22096        -0.000074      0.006037      0.003165
      8.68401      1.05212     10.94636         0.000237     -0.006401      0.001669
      2.37244      2.12406      1.73943         0.016250     -0.014958     -0.013842
      6.35023      5.52646      7.46483        -0.013235      0.017726     -0.013852
      6.73378      1.70120      1.73943         0.012868      0.018226     -0.013785
      1.98889      5.94933      7.46483        -0.016232     -0.015791     -0.014643
      2.81168      6.04831      0.95156        -0.006962     -0.005783      0.013438
      5.91099      1.60222      6.67695         0.003154      0.009983      0.012648
      7.17302      5.42748      0.95156        -0.003748      0.008557      0.013475
      1.54966      2.22304      6.67695         0.005375     -0.007904      0.013361
      4.70718      4.31048      4.13649         0.014360     -0.515377      0.004289
      4.01549      3.34754      9.86189         0.000756     -0.014746      0.005147
      0.34584      7.17281      4.13649        -0.000784     -0.013871      0.005278
      8.37683      0.47772      9.86189         0.000772      0.014823      0.005186
      2.98832      1.39735      1.17067        -0.000907      0.002298      0.001230
      5.73435      6.25318      6.89606         0.001017     -0.001950      0.001075
      7.34966      2.42791      1.17067        -0.000701     -0.002267      0.001287
      1.37301      5.22261      6.89606         0.001012      0.002215      0.001031
      2.37727      5.57205      1.85315         0.000026      0.001152     -0.000598
      6.34540      2.07847      7.57855         0.000158     -0.001021     -0.000693
      6.73861      5.90374      1.85315         0.000659     -0.000605     -0.000830
      1.98406      1.74679      7.57855        -0.000203      0.001190     -0.000607
      4.76269      3.19589      4.11436        -0.008263      0.198629      0.001834
      3.95998      4.45464      9.83976         0.000208     -0.000893     -0.001258
      0.40136      0.62937      4.11436        -0.000199     -0.001011     -0.001271
      8.32132      7.02115      9.83976         0.000178      0.000949     -0.001278
      0.71609      4.85159      3.46300        -0.000847      0.002030      0.001478
      8.00658      2.79893      9.18840         0.000722     -0.002629      0.001323
      5.07743      6.62420      3.46300         0.000482      0.003485     -0.003094
      3.64524      1.02633      9.18840         0.000746      0.002410      0.001316
      0.74117      3.15247      3.13074        -0.002775      0.007591      0.007957
      7.98150      4.49805      8.85614         0.002896     -0.007592      0.007893
      5.10251      0.67279      3.13074        -0.002864     -0.006376      0.007890
      3.62016      6.97773      8.85614         0.002942      0.007974      0.008064
      1.38574      3.72703      4.60455        -0.002525      0.002443     -0.007606
      7.33694      3.92350     10.32994         0.002902     -0.002865     -0.007304
      5.74708      0.09823      4.60455        -0.002498     -0.001603     -0.006829
      2.97560      7.55229     10.32994         0.002742      0.002847     -0.007116
      7.95018      4.68042      4.99747         0.004185     -0.004225     -0.001354
      0.77249      2.97011     10.72287        -0.003649      0.003819     -0.001523
      3.58884      6.79537      4.99747         0.003801      0.005175      0.000346
      5.13383      0.85515     10.72287        -0.003606     -0.003910     -0.001485
      8.13240      3.03149      5.17369        -0.001263      0.006917     -0.004280
      0.59027      4.61903     10.89909         0.000675     -0.006881     -0.003903
      3.77106      0.79377      5.17369        -0.000441     -0.005893     -0.004441
      4.95161      6.85675     10.89909         0.000720      0.007088     -0.003958
      0.63090      3.88174      3.88237         0.010138     -0.005068     -0.000684
      8.09177      3.76879      9.60776        -0.009333      0.005504     -0.001126
      4.99224      7.59405      3.88237         0.009588      0.005970     -0.000051
      3.73043      0.05648      9.60776        -0.009499     -0.005506     -0.001271
      8.04581      3.79255      4.47702        -0.010728     -0.003613      0.002465
      0.67686      3.85797     10.20242         0.010576      0.004277      0.003480
      3.68447      0.03271      4.47702        -0.011929      0.004312      0.002997
      5.03820      7.61781     10.20242         0.010819     -0.004310      0.003124
      4.72373      3.82033      1.26521        -0.001337     -0.006334     -0.003550
      3.99894      3.83020      6.99060        -0.000856     -0.006141      0.000333
      0.36239      0.00493      1.26521         0.000189      0.000440     -0.001079
      8.36028      7.64559      6.99060        -0.001255      0.001413     -0.002212
 -----------------------------------------------------------------------------------
    total drift:                                0.000187     -0.001348     -0.157643


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62003438 eV

  energy  without entropy=     -482.63729966  energy(sigma->0) =     -482.62578947

 d Force =-0.1291370E-02[-0.376E-02, 0.117E-02]  d Energy =-0.1296837E-02 0.547E-05
 d Force =-0.6895154E+00[-0.682E+00,-0.697E+00]  d Ewald  =-0.6895574E+00 0.420E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  32/ 66
  Displacement:        1/  2
  Total:              63/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   46.25: real time   53.17


----------------------------------------- Iteration   65(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.01
     EDDAV:  cpu time    4.76: real time    4.76
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.86: real time    4.86

 eigenvalue-minimisations  :  3936
 total energy-change (2. order) : 0.2064427E-03  (-0.3711356E-01)
 number of electron     312.0020670 magnetization 
 augmentation part       51.5847832 magnetization 

 Broyden mixing:
  rms(total) = 0.18847E-01    rms(broyden)= 0.18768E-01
  rms(prec ) = 0.20816E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.99049949
  -Hartree energ DENC   =    -10131.98762573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32399493
  PAW double counting   =     28147.17497786   -28908.31517447
  entropy T*S    EENTRO =         0.01727169
  eigenvalues    EBANDS =     -2544.23197111
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61982785 eV

  energy without entropy =     -482.63709954  energy(sigma->0) =     -482.62558508


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.56: real time    5.57
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.65: real time    5.66

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.4622754E-04  (-0.3556816E-03)
 number of electron     312.0020669 magnetization 
 augmentation part       51.5839832 magnetization 

 Broyden mixing:
  rms(total) = 0.11892E-01    rms(broyden)= 0.11888E-01
  rms(prec ) = 0.13113E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0934
  2.0934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.99049949
  -Hartree energ DENC   =    -10131.89925246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31587150
  PAW double counting   =     28144.14379097   -28905.30061747
  entropy T*S    EENTRO =         0.01721581
  eigenvalues    EBANDS =     -2544.29558142
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61987408 eV

  energy without entropy =     -482.63708989  energy(sigma->0) =     -482.62561268


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.55: real time    5.55
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.63: real time    5.65

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) : 0.6041802E-04  (-0.7570979E-04)
 number of electron     312.0020670 magnetization 
 augmentation part       51.5851465 magnetization 

 Broyden mixing:
  rms(total) = 0.36558E-02    rms(broyden)= 0.36513E-02
  rms(prec ) = 0.43944E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5396
  0.9767  2.1024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.99049949
  -Hartree energ DENC   =    -10131.80460826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.30787508
  PAW double counting   =     28138.28880523   -28899.42956686
  entropy T*S    EENTRO =         0.01716636
  eigenvalues    EBANDS =     -2544.39818419
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61981366 eV

  energy without entropy =     -482.63698002  energy(sigma->0) =     -482.62553578


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.92: real time    5.93
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.00: real time    7.43

 eigenvalue-minimisations  :  5112
 total energy-change (2. order) : 0.2019155E-04  (-0.1036818E-04)
 number of electron     312.0020670 magnetization 
 augmentation part       51.5847905 magnetization 

 Broyden mixing:
  rms(total) = 0.18792E-02    rms(broyden)= 0.18787E-02
  rms(prec ) = 0.21532E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5524
  2.4125  1.1223  1.1223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.99049949
  -Hartree energ DENC   =    -10131.90016821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31362056
  PAW double counting   =     28137.85405004   -28898.99165711
  entropy T*S    EENTRO =         0.01718945
  eigenvalues    EBANDS =     -2544.31152718
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61979347 eV

  energy without entropy =     -482.63698291  energy(sigma->0) =     -482.62552328


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(   5)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.69: real time    5.69
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.77: real time    5.78

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) :-0.1286840E-05  (-0.4325709E-05)
 number of electron     312.0020669 magnetization 
 augmentation part       51.5845998 magnetization 

 Broyden mixing:
  rms(total) = 0.66240E-03    rms(broyden)= 0.66123E-03
  rms(prec ) = 0.80957E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4468
  2.4826  1.0642  1.1203  1.1203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.99049949
  -Hartree energ DENC   =    -10131.94063723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31535726
  PAW double counting   =     28136.89722781   -28898.03974324
  entropy T*S    EENTRO =         0.01719124
  eigenvalues    EBANDS =     -2544.26788958
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61979475 eV

  energy without entropy =     -482.63698600  energy(sigma->0) =     -482.62552517


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.70: real time    5.70
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.74: real time    5.76

 eigenvalue-minimisations  :  4944
 total energy-change (2. order) : 0.1007629E-06  (-0.4528828E-06)
 number of electron     312.0020669 magnetization 
 augmentation part       51.5845998 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.99049949
  -Hartree energ DENC   =    -10131.93341774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31481118
  PAW double counting   =     28136.73337631   -28897.87319675
  entropy T*S    EENTRO =         0.01718651
  eigenvalues    EBANDS =     -2544.27725315
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61979465 eV

  energy without entropy =     -482.63698116  energy(sigma->0) =     -482.62552349


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8698
   2-  1s   -505.8675
   3-  1s   -505.8700
   4-  1s   -505.8683
   5-  1s   -506.0276
   6-  1s   -506.0261
   7-  1s   -506.0277
   8-  1s   -506.0252
   9-  1s   -506.0299
  10-  1s   -506.0335
  11-  1s   -506.0310
  12-  1s   -506.0321
  13-  1s   -506.1459
  14-  1s   -506.1480
  15-  1s   -506.1449
  16-  1s   -506.1464
  17-  1s   -505.9739
  18-  1s   -505.9738
  19-  1s   -505.9739
  20-  1s   -505.9742
  21-  1s   -505.9200
  22-  1s   -505.9161
  23-  1s   -505.9163
  24-  1s   -505.9166
  25-  1s   -267.2580
  26-  1s   -267.2563
  27-  1s   -267.2584
  28-  1s   -267.2563
  29-  1s   -267.3727
  30-  1s   -267.3756
  31-  1s   -267.3728
  32-  1s   -267.3739
  33-  1s   -267.2841
  34-  1s   -267.2748
  35-  1s   -267.2750
  36-  1s   -267.2752
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3150
  70-  1s   -378.3140
  71-  1s   -378.3142
  72-  1s   -378.3141
  73-  1s   -376.6153
  74-  1s   -376.6139
  75-  1s   -376.6151
  76-  1s   -376.6140
  77-  1s  -9518.5397  2s  -1151.9839  2p   -997.6341  3s   -123.5682  3p    -77.7656
     
  78-  1s  -9518.5398  2s  -1151.9840  2p   -997.6342  3s   -123.5683  3p    -77.7656
     
  79-  1s  -9518.5430  2s  -1151.9871  2p   -997.6374  3s   -123.5715  3p    -77.7689
     
  80-  1s  -9518.5430  2s  -1151.9871  2p   -997.6374  3s   -123.5715  3p    -77.7689
     

 E-fermi :  -0.6823     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0679      2.00000
      2     -22.0253      2.00000
      3     -21.9415      2.00000
      4     -21.9390      2.00000
      5     -21.8677      2.00000
      6     -21.8660      2.00000
      7     -21.8313      2.00000
      8     -21.8166      2.00000
      9     -21.7954      2.00000
     10     -21.7897      2.00000
     11     -21.7840      2.00000
     12     -21.7547      2.00000
     13     -20.0414      2.00000
     14     -20.0344      2.00000
     15     -20.0315      2.00000
     16     -20.0309      2.00000
     17     -19.8437      2.00000
     18     -19.7942      2.00000
     19     -19.6581      2.00000
     20     -19.6535      2.00000
     21     -19.5982      2.00000
     22     -19.5798      2.00000
     23     -19.5516      2.00000
     24     -19.5326      2.00000
     25     -19.5032      2.00000
     26     -19.4674      2.00000
     27     -19.4647      2.00000
     28     -19.4520      2.00000
     29     -14.4695      2.00000
     30     -14.4684      2.00000
     31     -14.4618      2.00000
     32     -14.4609      2.00000
     33      -9.9424      2.00000
     34      -9.8853      2.00000
     35      -9.8647      2.00000
     36      -9.8096      2.00000
     37      -9.7444      2.00000
     38      -9.6764      2.00000
     39      -9.5986      2.00000
     40      -9.5928      2.00000
     41      -9.2711      2.00000
     42      -9.1529      2.00000
     43      -9.1301      2.00000
     44      -9.0428      2.00000
     45      -8.6056      2.00000
     46      -8.5971      2.00000
     47      -8.5923      2.00000
     48      -8.5723      2.00000
     49      -8.5232      2.00000
     50      -8.5209      2.00000
     51      -8.2616      2.00000
     52      -8.2448      2.00000
     53      -8.2319      2.00000
     54      -8.2242      2.00000
     55      -7.8153      2.00000
     56      -7.6448      2.00000
     57      -7.6273      2.00000
     58      -7.6086      2.00000
     59      -7.5380      2.00000
     60      -7.4420      2.00000
     61      -7.4300      2.00000
     62      -7.4196      2.00000
     63      -7.3513      2.00000
     64      -7.3357      2.00000
     65      -7.1523      2.00000
     66      -7.1365      2.00000
     67      -7.1289      2.00000
     68      -7.0481      2.00000
     69      -6.8059      2.00000
     70      -6.7695      2.00000
     71      -6.7386      2.00000
     72      -6.7237      2.00000
     73      -6.6527      2.00000
     74      -6.5454      2.00000
     75      -6.4836      2.00000
     76      -6.3946      2.00000
     77      -6.2629      2.00000
     78      -6.2067      2.00000
     79      -6.1087      2.00000
     80      -6.0813      2.00000
     81      -6.0520      2.00000
     82      -5.9061      2.00000
     83      -5.7545      2.00000
     84      -5.7139      2.00000
     85      -5.6800      2.00000
     86      -5.5955      2.00000
     87      -5.5737      2.00000
     88      -5.5548      2.00000
     89      -5.4936      2.00000
     90      -5.4474      2.00000
     91      -5.4159      2.00000
     92      -5.4006      2.00000
     93      -5.2986      2.00000
     94      -5.2322      2.00000
     95      -5.1394      2.00000
     96      -5.0634      2.00000
     97      -4.9850      2.00000
     98      -4.9579      2.00000
     99      -4.8233      2.00000
    100      -4.7678      2.00000
    101      -4.7537      2.00000
    102      -4.6313      2.00000
    103      -4.5831      2.00000
    104      -4.5681      2.00000
    105      -4.5161      2.00000
    106      -4.4803      2.00000
    107      -4.4379      2.00000
    108      -4.4173      2.00000
    109      -4.2592      2.00000
    110      -4.2417      2.00000
    111      -4.2026      2.00000
    112      -4.1343      2.00000
    113      -4.0983      2.00000
    114      -3.8956      2.00000
    115      -3.7715      2.00000
    116      -3.7661      2.00000
    117      -3.7457      2.00000
    118      -3.3506      2.00000
    119      -2.9820      2.00000
    120      -2.8441      2.00000
    121      -2.8098      2.00000
    122      -2.7221      2.00000
    123      -2.6723      2.00000
    124      -2.6614      2.00000
    125      -2.5903      2.00000
    126      -2.5044      2.00000
    127      -2.4761      2.00000
    128      -2.4438      2.00000
    129      -2.3606      2.00000
    130      -2.3112      2.00000
    131      -2.2921      2.00000
    132      -2.2876      2.00000
    133      -2.2024      2.00000
    134      -2.1661      2.00000
    135      -2.1074      2.00000
    136      -2.0874      2.00000
    137      -2.0741      2.00000
    138      -2.0571      2.00000
    139      -1.8691      2.00000
    140      -1.8649      2.00000
    141      -1.8265      2.00000
    142      -1.6531      2.00000
    143      -1.6436      2.00000
    144      -1.6344      2.00000
    145      -1.3516      2.00000
    146      -1.3088      2.00000
    147      -1.3057      2.00000
    148      -1.2440      2.00000
    149      -1.2400      2.00000
    150      -1.2143      2.00000
    151      -1.1631      2.00000
    152      -1.0578      2.00000
    153      -1.0277      2.00001
    154      -0.8115      2.06966
    155      -0.7464      1.87493
    156      -0.6967      1.24106
    157       3.5917      0.00000
    158       3.6294      0.00000
    159       3.6846      0.00000
    160       3.7609      0.00000
    161       3.7811      0.00000
    162       3.8813      0.00000
    163       4.0244      0.00000
    164       4.0734      0.00000
    165       4.1020      0.00000
    166       4.1225      0.00000
    167       4.2090      0.00000
    168       4.3876      0.00000
    169       4.6199      0.00000
    170       5.1050      0.00000
    171       5.7015      0.00000
    172       5.8617      0.00000
    173       6.0743      0.00000
    174       6.1400      0.00000
    175       6.3195      0.00000
    176       6.3995      0.00000
    177       6.5811      0.00000
    178       6.5976      0.00000
    179       6.7154      0.00000
    180       6.7696      0.00000
    181       6.8684      0.00000
    182       7.1122      0.00000
    183       7.1333      0.00000
    184       7.4114      0.00000
    185       7.4699      0.00000
    186       7.6092      0.00000
    187       7.7296      0.00000
    188       7.7439      0.00000
    189       7.8669      0.00000
    190       7.9223      0.00000
    191       8.0125      0.00000
    192       8.2319      0.00000
    193       8.2326      0.00000
    194       8.2650      0.00000
    195       8.3172      0.00000
    196       8.4386      0.00000
    197       8.5587      0.00000
    198       8.7078      0.00000
    199       8.7361      0.00000
    200       8.7650      0.00000
    201       8.9245      0.00000
    202       9.0862      0.00000
    203       9.2607      0.00000
    204       9.2761      0.00000
    205       9.2814      0.00000
    206       9.3802      0.00000
    207       9.4433      0.00000
    208       9.5964      0.00000
    209       9.7438      0.00000
    210       9.7476      0.00000
    211       9.7604      0.00000
    212       9.9044      0.00000
    213       9.9970      0.00000
    214      10.1733      0.00000
    215      10.1834      0.00000
    216      10.1935      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0417      2.00000
      2     -22.0041      2.00000
      3     -21.9815      2.00000
      4     -21.9599      2.00000
      5     -21.8552      2.00000
      6     -21.8519      2.00000
      7     -21.8341      2.00000
      8     -21.8232      2.00000
      9     -21.8027      2.00000
     10     -21.7943      2.00000
     11     -21.7787      2.00000
     12     -21.7571      2.00000
     13     -20.0387      2.00000
     14     -20.0341      2.00000
     15     -20.0333      2.00000
     16     -20.0316      2.00000
     17     -19.8016      2.00000
     18     -19.7594      2.00000
     19     -19.7112      2.00000
     20     -19.6900      2.00000
     21     -19.5769      2.00000
     22     -19.5588      2.00000
     23     -19.5474      2.00000
     24     -19.5313      2.00000
     25     -19.5053      2.00000
     26     -19.4876      2.00000
     27     -19.4727      2.00000
     28     -19.4531      2.00000
     29     -14.4675      2.00000
     30     -14.4663      2.00000
     31     -14.4636      2.00000
     32     -14.4625      2.00000
     33      -9.9264      2.00000
     34      -9.8941      2.00000
     35      -9.8403      2.00000
     36      -9.8128      2.00000
     37      -9.7211      2.00000
     38      -9.6621      2.00000
     39      -9.6437      2.00000
     40      -9.6199      2.00000
     41      -9.2401      2.00000
     42      -9.1821      2.00000
     43      -9.0587      2.00000
     44      -9.0276      2.00000
     45      -8.6172      2.00000
     46      -8.6042      2.00000
     47      -8.5892      2.00000
     48      -8.5790      2.00000
     49      -8.4778      2.00000
     50      -8.4167      2.00000
     51      -8.2997      2.00000
     52      -8.2585      2.00000
     53      -8.2428      2.00000
     54      -8.1907      2.00000
     55      -8.1118      2.00000
     56      -7.9638      2.00000
     57      -7.5910      2.00000
     58      -7.5268      2.00000
     59      -7.4509      2.00000
     60      -7.4189      2.00000
     61      -7.4178      2.00000
     62      -7.3912      2.00000
     63      -7.3869      2.00000
     64      -7.3539      2.00000
     65      -7.1430      2.00000
     66      -7.1295      2.00000
     67      -7.0794      2.00000
     68      -7.0570      2.00000
     69      -6.7820      2.00000
     70      -6.7290      2.00000
     71      -6.6834      2.00000
     72      -6.6355      2.00000
     73      -6.5860      2.00000
     74      -6.5586      2.00000
     75      -6.4204      2.00000
     76      -6.3932      2.00000
     77      -6.3041      2.00000
     78      -6.2450      2.00000
     79      -6.2112      2.00000
     80      -6.1360      2.00000
     81      -5.9813      2.00000
     82      -5.8473      2.00000
     83      -5.8401      2.00000
     84      -5.7264      2.00000
     85      -5.6886      2.00000
     86      -5.6129      2.00000
     87      -5.5798      2.00000
     88      -5.5559      2.00000
     89      -5.5063      2.00000
     90      -5.4906      2.00000
     91      -5.4284      2.00000
     92      -5.4144      2.00000
     93      -5.1930      2.00000
     94      -5.1585      2.00000
     95      -5.1439      2.00000
     96      -5.0717      2.00000
     97      -4.8635      2.00000
     98      -4.8097      2.00000
     99      -4.7840      2.00000
    100      -4.6890      2.00000
    101      -4.6776      2.00000
    102      -4.6249      2.00000
    103      -4.6232      2.00000
    104      -4.5669      2.00000
    105      -4.5637      2.00000
    106      -4.5101      2.00000
    107      -4.4927      2.00000
    108      -4.4352      2.00000
    109      -4.2493      2.00000
    110      -4.2275      2.00000
    111      -4.1584      2.00000
    112      -4.1425      2.00000
    113      -4.1025      2.00000
    114      -4.0436      2.00000
    115      -4.0226      2.00000
    116      -3.9775      2.00000
    117      -3.6299      2.00000
    118      -3.2897      2.00000
    119      -3.2708      2.00000
    120      -3.1076      2.00000
    121      -2.6465      2.00000
    122      -2.6414      2.00000
    123      -2.5909      2.00000
    124      -2.5395      2.00000
    125      -2.4779      2.00000
    126      -2.4302      2.00000
    127      -2.3989      2.00000
    128      -2.3964      2.00000
    129      -2.3093      2.00000
    130      -2.2689      2.00000
    131      -2.2396      2.00000
    132      -2.1992      2.00000
    133      -2.1914      2.00000
    134      -2.1634      2.00000
    135      -2.1443      2.00000
    136      -2.1192      2.00000
    137      -2.0771      2.00000
    138      -2.0123      2.00000
    139      -1.9751      2.00000
    140      -1.8605      2.00000
    141      -1.8542      2.00000
    142      -1.7255      2.00000
    143      -1.6716      2.00000
    144      -1.6610      2.00000
    145      -1.3637      2.00000
    146      -1.2945      2.00000
    147      -1.2859      2.00000
    148      -1.2723      2.00000
    149      -1.1883      2.00000
    150      -1.1808      2.00000
    151      -1.0916      2.00000
    152      -1.0369      2.00001
    153      -0.9923      2.00011
    154      -0.9051      2.00716
    155      -0.8469      2.04190
    156      -0.8213      2.06428
    157       3.5995      0.00000
    158       3.6681      0.00000
    159       3.7471      0.00000
    160       3.8142      0.00000
    161       3.8458      0.00000
    162       3.8664      0.00000
    163       3.9511      0.00000
    164       3.9852      0.00000
    165       4.0830      0.00000
    166       4.1483      0.00000
    167       4.2142      0.00000
    168       4.3286      0.00000
    169       4.8237      0.00000
    170       5.2870      0.00000
    171       5.2950      0.00000
    172       5.6500      0.00000
    173       6.0306      0.00000
    174       6.0926      0.00000
    175       6.2623      0.00000
    176       6.3028      0.00000
    177       6.5881      0.00000
    178       6.6047      0.00000
    179       6.7462      0.00000
    180       6.8554      0.00000
    181       6.9349      0.00000
    182       7.0520      0.00000
    183       7.1395      0.00000
    184       7.2971      0.00000
    185       7.4436      0.00000
    186       7.5852      0.00000
    187       7.6260      0.00000
    188       7.8736      0.00000
    189       7.9655      0.00000
    190       7.9949      0.00000
    191       8.1633      0.00000
    192       8.1973      0.00000
    193       8.3449      0.00000
    194       8.4217      0.00000
    195       8.4662      0.00000
    196       8.5287      0.00000
    197       8.6287      0.00000
    198       8.7020      0.00000
    199       8.7920      0.00000
    200       8.9024      0.00000
    201       9.0019      0.00000
    202       9.1236      0.00000
    203       9.1630      0.00000
    204       9.2235      0.00000
    205       9.2470      0.00000
    206       9.2979      0.00000
    207       9.3236      0.00000
    208       9.5389      0.00000
    209       9.6543      0.00000
    210       9.7174      0.00000
    211       9.9672      0.00000
    212      10.0209      0.00000
    213      10.0681      0.00000
    214      10.0985      0.00000
    215      10.1438      0.00000
    216      10.1589      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0373      2.00000
      2     -22.0115      2.00000
      3     -21.9327      2.00000
      4     -21.9304      2.00000
      5     -21.8967      2.00000
      6     -21.8929      2.00000
      7     -21.8293      2.00000
      8     -21.8176      2.00000
      9     -21.7992      2.00000
     10     -21.7944      2.00000
     11     -21.7847      2.00000
     12     -21.7620      2.00000
     13     -20.0364      2.00000
     14     -20.0330      2.00000
     15     -20.0317      2.00000
     16     -20.0315      2.00000
     17     -19.8108      2.00000
     18     -19.7778      2.00000
     19     -19.6521      2.00000
     20     -19.6458      2.00000
     21     -19.6343      2.00000
     22     -19.6323      2.00000
     23     -19.5315      2.00000
     24     -19.5219      2.00000
     25     -19.4860      2.00000
     26     -19.4772      2.00000
     27     -19.4725      2.00000
     28     -19.4550      2.00000
     29     -14.4673      2.00000
     30     -14.4665      2.00000
     31     -14.4633      2.00000
     32     -14.4627      2.00000
     33      -9.8488      2.00000
     34      -9.7989      2.00000
     35      -9.7746      2.00000
     36      -9.7063      2.00000
     37      -9.6756      2.00000
     38      -9.6422      2.00000
     39      -9.5823      2.00000
     40      -9.5274      2.00000
     41      -9.4230      2.00000
     42      -9.2971      2.00000
     43      -9.2455      2.00000
     44      -9.2045      2.00000
     45      -8.7075      2.00000
     46      -8.6972      2.00000
     47      -8.5830      2.00000
     48      -8.5757      2.00000
     49      -8.4461      2.00000
     50      -8.4284      2.00000
     51      -8.2639      2.00000
     52      -8.2582      2.00000
     53      -8.2118      2.00000
     54      -8.1836      2.00000
     55      -8.0547      2.00000
     56      -7.9375      2.00000
     57      -7.5532      2.00000
     58      -7.5177      2.00000
     59      -7.4888      2.00000
     60      -7.4615      2.00000
     61      -7.4216      2.00000
     62      -7.3779      2.00000
     63      -7.3568      2.00000
     64      -7.3412      2.00000
     65      -7.1029      2.00000
     66      -7.0994      2.00000
     67      -7.0728      2.00000
     68      -7.0376      2.00000
     69      -6.7286      2.00000
     70      -6.6741      2.00000
     71      -6.6684      2.00000
     72      -6.6191      2.00000
     73      -6.5948      2.00000
     74      -6.5828      2.00000
     75      -6.4874      2.00000
     76      -6.4833      2.00000
     77      -6.3044      2.00000
     78      -6.2983      2.00000
     79      -6.2241      2.00000
     80      -6.2166      2.00000
     81      -5.9992      2.00000
     82      -5.9189      2.00000
     83      -5.7758      2.00000
     84      -5.7496      2.00000
     85      -5.6522      2.00000
     86      -5.5899      2.00000
     87      -5.5774      2.00000
     88      -5.5464      2.00000
     89      -5.5094      2.00000
     90      -5.4603      2.00000
     91      -5.4099      2.00000
     92      -5.3692      2.00000
     93      -5.2103      2.00000
     94      -5.1940      2.00000
     95      -5.0979      2.00000
     96      -5.0928      2.00000
     97      -4.8509      2.00000
     98      -4.8291      2.00000
     99      -4.7695      2.00000
    100      -4.7220      2.00000
    101      -4.6746      2.00000
    102      -4.6611      2.00000
    103      -4.6112      2.00000
    104      -4.5599      2.00000
    105      -4.5462      2.00000
    106      -4.5107      2.00000
    107      -4.4833      2.00000
    108      -4.4467      2.00000
    109      -4.2605      2.00000
    110      -4.2394      2.00000
    111      -4.2050      2.00000
    112      -4.2013      2.00000
    113      -4.1588      2.00000
    114      -4.0594      2.00000
    115      -4.0572      2.00000
    116      -4.0015      2.00000
    117      -3.4904      2.00000
    118      -3.2132      2.00000
    119      -3.0633      2.00000
    120      -2.9920      2.00000
    121      -2.6176      2.00000
    122      -2.6112      2.00000
    123      -2.5428      2.00000
    124      -2.5328      2.00000
    125      -2.4475      2.00000
    126      -2.4240      2.00000
    127      -2.4092      2.00000
    128      -2.3027      2.00000
    129      -2.3015      2.00000
    130      -2.2619      2.00000
    131      -2.2477      2.00000
    132      -2.1937      2.00000
    133      -2.1824      2.00000
    134      -2.1635      2.00000
    135      -2.1159      2.00000
    136      -2.1033      2.00000
    137      -2.0205      2.00000
    138      -2.0154      2.00000
    139      -1.9462      2.00000
    140      -1.9213      2.00000
    141      -1.8347      2.00000
    142      -1.8186      2.00000
    143      -1.7769      2.00000
    144      -1.7244      2.00000
    145      -1.4771      2.00000
    146      -1.4489      2.00000
    147      -1.2757      2.00000
    148      -1.2649      2.00000
    149      -1.1784      2.00000
    150      -1.1450      2.00000
    151      -1.0650      2.00000
    152      -1.0286      2.00001
    153      -1.0060      2.00005
    154      -0.8818      2.01626
    155      -0.8638      2.02770
    156      -0.8224      2.06346
    157       3.5478      0.00000
    158       3.5718      0.00000
    159       3.7177      0.00000
    160       3.7569      0.00000
    161       3.7967      0.00000
    162       3.8552      0.00000
    163       3.9173      0.00000
    164       3.9547      0.00000
    165       4.1962      0.00000
    166       4.2034      0.00000
    167       4.2843      0.00000
    168       4.3647      0.00000
    169       4.9116      0.00000
    170       5.3503      0.00000
    171       5.5848      0.00000
    172       5.7688      0.00000
    173       6.0295      0.00000
    174       6.1458      0.00000
    175       6.1587      0.00000
    176       6.3178      0.00000
    177       6.3363      0.00000
    178       6.4122      0.00000
    179       6.5732      0.00000
    180       6.7102      0.00000
    181       6.9502      0.00000
    182       6.9762      0.00000
    183       7.1237      0.00000
    184       7.1967      0.00000
    185       7.6636      0.00000
    186       7.6810      0.00000
    187       7.8117      0.00000
    188       7.9210      0.00000
    189       7.9334      0.00000
    190       8.0565      0.00000
    191       8.0922      0.00000
    192       8.1279      0.00000
    193       8.2227      0.00000
    194       8.2403      0.00000
    195       8.3939      0.00000
    196       8.5062      0.00000
    197       8.5415      0.00000
    198       8.6677      0.00000
    199       8.8135      0.00000
    200       8.8994      0.00000
    201       8.9010      0.00000
    202       9.0841      0.00000
    203       9.1819      0.00000
    204       9.2046      0.00000
    205       9.2532      0.00000
    206       9.4715      0.00000
    207       9.5548      0.00000
    208       9.6829      0.00000
    209       9.7515      0.00000
    210       9.8046      0.00000
    211       9.8848      0.00000
    212       9.9219      0.00000
    213       9.9923      0.00000
    214      10.0903      0.00000
    215      10.1242      0.00000
    216      10.2174      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0157      2.00000
      2     -21.9934      2.00000
      3     -21.9645      2.00000
      4     -21.9520      2.00000
      5     -21.8769      2.00000
      6     -21.8735      2.00000
      7     -21.8414      2.00000
      8     -21.8300      2.00000
      9     -21.8083      2.00000
     10     -21.7946      2.00000
     11     -21.7836      2.00000
     12     -21.7599      2.00000
     13     -20.0352      2.00000
     14     -20.0331      2.00000
     15     -20.0322      2.00000
     16     -20.0313      2.00000
     17     -19.7759      2.00000
     18     -19.7488      2.00000
     19     -19.6973      2.00000
     20     -19.6821      2.00000
     21     -19.6023      2.00000
     22     -19.5969      2.00000
     23     -19.5467      2.00000
     24     -19.5345      2.00000
     25     -19.5011      2.00000
     26     -19.4949      2.00000
     27     -19.4658      2.00000
     28     -19.4473      2.00000
     29     -14.4662      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8384      2.00000
     34      -9.8101      2.00000
     35      -9.7576      2.00000
     36      -9.7153      2.00000
     37      -9.6410      2.00000
     38      -9.6294      2.00000
     39      -9.5914      2.00000
     40      -9.5611      2.00000
     41      -9.3859      2.00000
     42      -9.3006      2.00000
     43      -9.2703      2.00000
     44      -9.2210      2.00000
     45      -8.7184      2.00000
     46      -8.7062      2.00000
     47      -8.5894      2.00000
     48      -8.5767      2.00000
     49      -8.4131      2.00000
     50      -8.3593      2.00000
     51      -8.3023      2.00000
     52      -8.2771      2.00000
     53      -8.2106      2.00000
     54      -8.1349      2.00000
     55      -8.1132      2.00000
     56      -7.9858      2.00000
     57      -7.5385      2.00000
     58      -7.5177      2.00000
     59      -7.4928      2.00000
     60      -7.4697      2.00000
     61      -7.3982      2.00000
     62      -7.3746      2.00000
     63      -7.3612      2.00000
     64      -7.3438      2.00000
     65      -7.0987      2.00000
     66      -7.0905      2.00000
     67      -7.0756      2.00000
     68      -7.0473      2.00000
     69      -6.7513      2.00000
     70      -6.6860      2.00000
     71      -6.6762      2.00000
     72      -6.6421      2.00000
     73      -6.5718      2.00000
     74      -6.5536      2.00000
     75      -6.4756      2.00000
     76      -6.4259      2.00000
     77      -6.3202      2.00000
     78      -6.3079      2.00000
     79      -6.2446      2.00000
     80      -6.2002      2.00000
     81      -5.9860      2.00000
     82      -5.9250      2.00000
     83      -5.8079      2.00000
     84      -5.7774      2.00000
     85      -5.6396      2.00000
     86      -5.6058      2.00000
     87      -5.5733      2.00000
     88      -5.5384      2.00000
     89      -5.5004      2.00000
     90      -5.4841      2.00000
     91      -5.4155      2.00000
     92      -5.3627      2.00000
     93      -5.2213      2.00000
     94      -5.1625      2.00000
     95      -5.1164      2.00000
     96      -5.1003      2.00000
     97      -4.8864      2.00000
     98      -4.8285      2.00000
     99      -4.7749      2.00000
    100      -4.7361      2.00000
    101      -4.6955      2.00000
    102      -4.6678      2.00000
    103      -4.6237      2.00000
    104      -4.6113      2.00000
    105      -4.5821      2.00000
    106      -4.5125      2.00000
    107      -4.4605      2.00000
    108      -4.4237      2.00000
    109      -4.2648      2.00000
    110      -4.2471      2.00000
    111      -4.2395      2.00000
    112      -4.2152      2.00000
    113      -4.1137      2.00000
    114      -4.0400      2.00000
    115      -4.0105      2.00000
    116      -3.8814      2.00000
    117      -3.3337      2.00000
    118      -3.1310      2.00000
    119      -2.9348      2.00000
    120      -2.8802      2.00000
    121      -2.8039      2.00000
    122      -2.7635      2.00000
    123      -2.6215      2.00000
    124      -2.5350      2.00000
    125      -2.4794      2.00000
    126      -2.4230      2.00000
    127      -2.3655      2.00000
    128      -2.3318      2.00000
    129      -2.2966      2.00000
    130      -2.2734      2.00000
    131      -2.2423      2.00000
    132      -2.2115      2.00000
    133      -2.1757      2.00000
    134      -2.1107      2.00000
    135      -2.0767      2.00000
    136      -2.0487      2.00000
    137      -2.0144      2.00000
    138      -1.9887      2.00000
    139      -1.9600      2.00000
    140      -1.9288      2.00000
    141      -1.8609      2.00000
    142      -1.8049      2.00000
    143      -1.7554      2.00000
    144      -1.7409      2.00000
    145      -1.4836      2.00000
    146      -1.4490      2.00000
    147      -1.3475      2.00000
    148      -1.2871      2.00000
    149      -1.2337      2.00000
    150      -1.1688      2.00000
    151      -1.1334      2.00000
    152      -1.1054      2.00000
    153      -0.9563      2.00074
    154      -0.8917      2.01165
    155      -0.8273      2.05961
    156      -0.7729      2.02471
    157       3.5927      0.00000
    158       3.6406      0.00000
    159       3.6992      0.00000
    160       3.7595      0.00000
    161       3.8186      0.00000
    162       3.8717      0.00000
    163       3.9006      0.00000
    164       3.9457      0.00000
    165       4.1297      0.00000
    166       4.2030      0.00000
    167       4.2614      0.00000
    168       4.3277      0.00000
    169       5.0685      0.00000
    170       5.4361      0.00000
    171       5.5036      0.00000
    172       5.7128      0.00000
    173       5.8484      0.00000
    174       5.9917      0.00000
    175       6.0477      0.00000
    176       6.1671      0.00000
    177       6.3468      0.00000
    178       6.3976      0.00000
    179       6.4625      0.00000
    180       6.6038      0.00000
    181       7.0569      0.00000
    182       7.1064      0.00000
    183       7.2684      0.00000
    184       7.3415      0.00000
    185       7.6649      0.00000
    186       7.7636      0.00000
    187       7.8541      0.00000
    188       7.9519      0.00000
    189       8.0366      0.00000
    190       8.0694      0.00000
    191       8.1405      0.00000
    192       8.2215      0.00000
    193       8.3416      0.00000
    194       8.3697      0.00000
    195       8.4291      0.00000
    196       8.4792      0.00000
    197       8.6139      0.00000
    198       8.6652      0.00000
    199       8.8268      0.00000
    200       8.9445      0.00000
    201       9.0516      0.00000
    202       9.1153      0.00000
    203       9.1681      0.00000
    204       9.2753      0.00000
    205       9.3038      0.00000
    206       9.4120      0.00000
    207       9.5100      0.00000
    208       9.5722      0.00000
    209       9.6623      0.00000
    210       9.7465      0.00000
    211       9.8163      0.00000
    212       9.9002      0.00000
    213       9.9866      0.00000
    214      10.0334      0.00000
    215      10.1091      0.00000
    216      10.1513      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0417      2.00000
      2     -22.0042      2.00000
      3     -21.9816      2.00000
      4     -21.9598      2.00000
      5     -21.8552      2.00000
      6     -21.8519      2.00000
      7     -21.8335      2.00000
      8     -21.8237      2.00000
      9     -21.8028      2.00000
     10     -21.7942      2.00000
     11     -21.7786      2.00000
     12     -21.7571      2.00000
     13     -20.0386      2.00000
     14     -20.0341      2.00000
     15     -20.0333      2.00000
     16     -20.0315      2.00000
     17     -19.8017      2.00000
     18     -19.7594      2.00000
     19     -19.7110      2.00000
     20     -19.6902      2.00000
     21     -19.5768      2.00000
     22     -19.5589      2.00000
     23     -19.5475      2.00000
     24     -19.5313      2.00000
     25     -19.5050      2.00000
     26     -19.4877      2.00000
     27     -19.4727      2.00000
     28     -19.4530      2.00000
     29     -14.4675      2.00000
     30     -14.4663      2.00000
     31     -14.4636      2.00000
     32     -14.4625      2.00000
     33      -9.9263      2.00000
     34      -9.8942      2.00000
     35      -9.8402      2.00000
     36      -9.8130      2.00000
     37      -9.7213      2.00000
     38      -9.6617      2.00000
     39      -9.6431      2.00000
     40      -9.6206      2.00000
     41      -9.2403      2.00000
     42      -9.1822      2.00000
     43      -9.0584      2.00000
     44      -9.0276      2.00000
     45      -8.6164      2.00000
     46      -8.6039      2.00000
     47      -8.5894      2.00000
     48      -8.5796      2.00000
     49      -8.4782      2.00000
     50      -8.4167      2.00000
     51      -8.2998      2.00000
     52      -8.2589      2.00000
     53      -8.2437      2.00000
     54      -8.1899      2.00000
     55      -8.1112      2.00000
     56      -7.9639      2.00000
     57      -7.5913      2.00000
     58      -7.5262      2.00000
     59      -7.4522      2.00000
     60      -7.4182      2.00000
     61      -7.4162      2.00000
     62      -7.3913      2.00000
     63      -7.3875      2.00000
     64      -7.3544      2.00000
     65      -7.1425      2.00000
     66      -7.1298      2.00000
     67      -7.0797      2.00000
     68      -7.0567      2.00000
     69      -6.7823      2.00000
     70      -6.7288      2.00000
     71      -6.6835      2.00000
     72      -6.6344      2.00000
     73      -6.5866      2.00000
     74      -6.5607      2.00000
     75      -6.4189      2.00000
     76      -6.3938      2.00000
     77      -6.3047      2.00000
     78      -6.2438      2.00000
     79      -6.2101      2.00000
     80      -6.1370      2.00000
     81      -5.9811      2.00000
     82      -5.8480      2.00000
     83      -5.8402      2.00000
     84      -5.7258      2.00000
     85      -5.6879      2.00000
     86      -5.6142      2.00000
     87      -5.5806      2.00000
     88      -5.5558      2.00000
     89      -5.5068      2.00000
     90      -5.4888      2.00000
     91      -5.4272      2.00000
     92      -5.4159      2.00000
     93      -5.1907      2.00000
     94      -5.1601      2.00000
     95      -5.1446      2.00000
     96      -5.0718      2.00000
     97      -4.8633      2.00000
     98      -4.8095      2.00000
     99      -4.7847      2.00000
    100      -4.6884      2.00000
    101      -4.6777      2.00000
    102      -4.6250      2.00000
    103      -4.6227      2.00000
    104      -4.5670      2.00000
    105      -4.5640      2.00000
    106      -4.5101      2.00000
    107      -4.4926      2.00000
    108      -4.4353      2.00000
    109      -4.2493      2.00000
    110      -4.2275      2.00000
    111      -4.1584      2.00000
    112      -4.1425      2.00000
    113      -4.1025      2.00000
    114      -4.0437      2.00000
    115      -4.0226      2.00000
    116      -3.9776      2.00000
    117      -3.6299      2.00000
    118      -3.2895      2.00000
    119      -3.2706      2.00000
    120      -3.1077      2.00000
    121      -2.6443      2.00000
    122      -2.6426      2.00000
    123      -2.5942      2.00000
    124      -2.5384      2.00000
    125      -2.4766      2.00000
    126      -2.4320      2.00000
    127      -2.4003      2.00000
    128      -2.3945      2.00000
    129      -2.3079      2.00000
    130      -2.2705      2.00000
    131      -2.2409      2.00000
    132      -2.1987      2.00000
    133      -2.1917      2.00000
    134      -2.1616      2.00000
    135      -2.1437      2.00000
    136      -2.1187      2.00000
    137      -2.0753      2.00000
    138      -2.0122      2.00000
    139      -1.9741      2.00000
    140      -1.8651      2.00000
    141      -1.8545      2.00000
    142      -1.7258      2.00000
    143      -1.6718      2.00000
    144      -1.6592      2.00000
    145      -1.3638      2.00000
    146      -1.2964      2.00000
    147      -1.2850      2.00000
    148      -1.2711      2.00000
    149      -1.1887      2.00000
    150      -1.1796      2.00000
    151      -1.0919      2.00000
    152      -1.0375      2.00001
    153      -0.9922      2.00011
    154      -0.9052      2.00714
    155      -0.8468      2.04200
    156      -0.8213      2.06425
    157       3.5993      0.00000
    158       3.6678      0.00000
    159       3.7479      0.00000
    160       3.8136      0.00000
    161       3.8455      0.00000
    162       3.8674      0.00000
    163       3.9497      0.00000
    164       3.9861      0.00000
    165       4.0841      0.00000
    166       4.1479      0.00000
    167       4.2132      0.00000
    168       4.3288      0.00000
    169       4.8238      0.00000
    170       5.2872      0.00000
    171       5.2955      0.00000
    172       5.6496      0.00000
    173       6.0299      0.00000
    174       6.0924      0.00000
    175       6.2628      0.00000
    176       6.3029      0.00000
    177       6.5872      0.00000
    178       6.6054      0.00000
    179       6.7473      0.00000
    180       6.8550      0.00000
    181       6.9342      0.00000
    182       7.0519      0.00000
    183       7.1399      0.00000
    184       7.2979      0.00000
    185       7.4431      0.00000
    186       7.5851      0.00000
    187       7.6264      0.00000
    188       7.8724      0.00000
    189       7.9659      0.00000
    190       7.9950      0.00000
    191       8.1636      0.00000
    192       8.1972      0.00000
    193       8.3447      0.00000
    194       8.4219      0.00000
    195       8.4654      0.00000
    196       8.5297      0.00000
    197       8.6289      0.00000
    198       8.7016      0.00000
    199       8.7921      0.00000
    200       8.9024      0.00000
    201       9.0015      0.00000
    202       9.1245      0.00000
    203       9.1625      0.00000
    204       9.2234      0.00000
    205       9.2470      0.00000
    206       9.2971      0.00000
    207       9.3236      0.00000
    208       9.5391      0.00000
    209       9.6548      0.00000
    210       9.7177      0.00000
    211       9.9641      0.00000
    212      10.0213      0.00000
    213      10.0673      0.00000
    214      10.1006      0.00000
    215      10.1443      0.00000
    216      10.1601      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0153      2.00000
      2     -21.9936      2.00000
      3     -21.9647      2.00000
      4     -21.9522      2.00000
      5     -21.8766      2.00000
      6     -21.8728      2.00000
      7     -21.8419      2.00000
      8     -21.8315      2.00000
      9     -21.8067      2.00000
     10     -21.7966      2.00000
     11     -21.7800      2.00000
     12     -21.7617      2.00000
     13     -20.0351      2.00000
     14     -20.0334      2.00000
     15     -20.0320      2.00000
     16     -20.0313      2.00000
     17     -19.7758      2.00000
     18     -19.7490      2.00000
     19     -19.6969      2.00000
     20     -19.6824      2.00000
     21     -19.6022      2.00000
     22     -19.5968      2.00000
     23     -19.5468      2.00000
     24     -19.5337      2.00000
     25     -19.5025      2.00000
     26     -19.4936      2.00000
     27     -19.4675      2.00000
     28     -19.4462      2.00000
     29     -14.4662      2.00000
     30     -14.4654      2.00000
     31     -14.4642      2.00000
     32     -14.4634      2.00000
     33      -9.8372      2.00000
     34      -9.8123      2.00000
     35      -9.7564      2.00000
     36      -9.7151      2.00000
     37      -9.6395      2.00000
     38      -9.6296      2.00000
     39      -9.5953      2.00000
     40      -9.5590      2.00000
     41      -9.3854      2.00000
     42      -9.2999      2.00000
     43      -9.2713      2.00000
     44      -9.2210      2.00000
     45      -8.7180      2.00000
     46      -8.7068      2.00000
     47      -8.5862      2.00000
     48      -8.5799      2.00000
     49      -8.4116      2.00000
     50      -8.3593      2.00000
     51      -8.3030      2.00000
     52      -8.2773      2.00000
     53      -8.2111      2.00000
     54      -8.1344      2.00000
     55      -8.1133      2.00000
     56      -7.9870      2.00000
     57      -7.5377      2.00000
     58      -7.5190      2.00000
     59      -7.4915      2.00000
     60      -7.4696      2.00000
     61      -7.3972      2.00000
     62      -7.3740      2.00000
     63      -7.3623      2.00000
     64      -7.3434      2.00000
     65      -7.0980      2.00000
     66      -7.0909      2.00000
     67      -7.0761      2.00000
     68      -7.0479      2.00000
     69      -6.7501      2.00000
     70      -6.6873      2.00000
     71      -6.6761      2.00000
     72      -6.6439      2.00000
     73      -6.5710      2.00000
     74      -6.5527      2.00000
     75      -6.4748      2.00000
     76      -6.4264      2.00000
     77      -6.3213      2.00000
     78      -6.3080      2.00000
     79      -6.2440      2.00000
     80      -6.2004      2.00000
     81      -5.9857      2.00000
     82      -5.9247      2.00000
     83      -5.8092      2.00000
     84      -5.7760      2.00000
     85      -5.6398      2.00000
     86      -5.6065      2.00000
     87      -5.5723      2.00000
     88      -5.5388      2.00000
     89      -5.5027      2.00000
     90      -5.4821      2.00000
     91      -5.4151      2.00000
     92      -5.3635      2.00000
     93      -5.2204      2.00000
     94      -5.1620      2.00000
     95      -5.1150      2.00000
     96      -5.1026      2.00000
     97      -4.8866      2.00000
     98      -4.8281      2.00000
     99      -4.7738      2.00000
    100      -4.7373      2.00000
    101      -4.6950      2.00000
    102      -4.6679      2.00000
    103      -4.6238      2.00000
    104      -4.6114      2.00000
    105      -4.5820      2.00000
    106      -4.5123      2.00000
    107      -4.4606      2.00000
    108      -4.4242      2.00000
    109      -4.2645      2.00000
    110      -4.2468      2.00000
    111      -4.2395      2.00000
    112      -4.2152      2.00000
    113      -4.1145      2.00000
    114      -4.0400      2.00000
    115      -4.0103      2.00000
    116      -3.8814      2.00000
    117      -3.3338      2.00000
    118      -3.1312      2.00000
    119      -2.9341      2.00000
    120      -2.8806      2.00000
    121      -2.8031      2.00000
    122      -2.7635      2.00000
    123      -2.6214      2.00000
    124      -2.5359      2.00000
    125      -2.4782      2.00000
    126      -2.4231      2.00000
    127      -2.3658      2.00000
    128      -2.3358      2.00000
    129      -2.2967      2.00000
    130      -2.2711      2.00000
    131      -2.2425      2.00000
    132      -2.2109      2.00000
    133      -2.1734      2.00000
    134      -2.1132      2.00000
    135      -2.0772      2.00000
    136      -2.0478      2.00000
    137      -2.0123      2.00000
    138      -1.9911      2.00000
    139      -1.9617      2.00000
    140      -1.9285      2.00000
    141      -1.8602      2.00000
    142      -1.8004      2.00000
    143      -1.7589      2.00000
    144      -1.7407      2.00000
    145      -1.4832      2.00000
    146      -1.4484      2.00000
    147      -1.3491      2.00000
    148      -1.2877      2.00000
    149      -1.2333      2.00000
    150      -1.1686      2.00000
    151      -1.1345      2.00000
    152      -1.1040      2.00000
    153      -0.9552      2.00078
    154      -0.8917      2.01167
    155      -0.8300      2.05733
    156      -0.7714      2.01962
    157       3.5945      0.00000
    158       3.6370      0.00000
    159       3.6997      0.00000
    160       3.7601      0.00000
    161       3.8254      0.00000
    162       3.8635      0.00000
    163       3.9050      0.00000
    164       3.9426      0.00000
    165       4.1283      0.00000
    166       4.2147      0.00000
    167       4.2498      0.00000
    168       4.3299      0.00000
    169       5.0688      0.00000
    170       5.4360      0.00000
    171       5.5041      0.00000
    172       5.7128      0.00000
    173       5.8476      0.00000
    174       5.9917      0.00000
    175       6.0482      0.00000
    176       6.1665      0.00000
    177       6.3459      0.00000
    178       6.3978      0.00000
    179       6.4626      0.00000
    180       6.6046      0.00000
    181       7.0574      0.00000
    182       7.1066      0.00000
    183       7.2681      0.00000
    184       7.3411      0.00000
    185       7.6652      0.00000
    186       7.7642      0.00000
    187       7.8532      0.00000
    188       7.9512      0.00000
    189       8.0376      0.00000
    190       8.0698      0.00000
    191       8.1404      0.00000
    192       8.2205      0.00000
    193       8.3421      0.00000
    194       8.3704      0.00000
    195       8.4290      0.00000
    196       8.4797      0.00000
    197       8.6126      0.00000
    198       8.6653      0.00000
    199       8.8273      0.00000
    200       8.9435      0.00000
    201       9.0520      0.00000
    202       9.1143      0.00000
    203       9.1681      0.00000
    204       9.2756      0.00000
    205       9.3040      0.00000
    206       9.4121      0.00000
    207       9.5109      0.00000
    208       9.5727      0.00000
    209       9.6620      0.00000
    210       9.7461      0.00000
    211       9.8159      0.00000
    212       9.8993      0.00000
    213       9.9861      0.00000
    214      10.0334      0.00000
    215      10.1102      0.00000
    216      10.1518      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0377      2.00000
      2     -22.0108      2.00000
      3     -21.9327      2.00000
      4     -21.9304      2.00000
      5     -21.9001      2.00000
      6     -21.8906      2.00000
      7     -21.8258      2.00000
      8     -21.8156      2.00000
      9     -21.8051      2.00000
     10     -21.7944      2.00000
     11     -21.7845      2.00000
     12     -21.7609      2.00000
     13     -20.0364      2.00000
     14     -20.0327      2.00000
     15     -20.0318      2.00000
     16     -20.0316      2.00000
     17     -19.8114      2.00000
     18     -19.7765      2.00000
     19     -19.6547      2.00000
     20     -19.6453      2.00000
     21     -19.6370      2.00000
     22     -19.6287      2.00000
     23     -19.5336      2.00000
     24     -19.5109      2.00000
     25     -19.4974      2.00000
     26     -19.4762      2.00000
     27     -19.4726      2.00000
     28     -19.4527      2.00000
     29     -14.4673      2.00000
     30     -14.4665      2.00000
     31     -14.4633      2.00000
     32     -14.4627      2.00000
     33      -9.8498      2.00000
     34      -9.7955      2.00000
     35      -9.7737      2.00000
     36      -9.7119      2.00000
     37      -9.6764      2.00000
     38      -9.6432      2.00000
     39      -9.5751      2.00000
     40      -9.5295      2.00000
     41      -9.4248      2.00000
     42      -9.2949      2.00000
     43      -9.2451      2.00000
     44      -9.2064      2.00000
     45      -8.7075      2.00000
     46      -8.6977      2.00000
     47      -8.5815      2.00000
     48      -8.5758      2.00000
     49      -8.4464      2.00000
     50      -8.4289      2.00000
     51      -8.2641      2.00000
     52      -8.2582      2.00000
     53      -8.2119      2.00000
     54      -8.1829      2.00000
     55      -8.0554      2.00000
     56      -7.9373      2.00000
     57      -7.5533      2.00000
     58      -7.5177      2.00000
     59      -7.4886      2.00000
     60      -7.4619      2.00000
     61      -7.4216      2.00000
     62      -7.3767      2.00000
     63      -7.3580      2.00000
     64      -7.3408      2.00000
     65      -7.1023      2.00000
     66      -7.0996      2.00000
     67      -7.0733      2.00000
     68      -7.0375      2.00000
     69      -6.7290      2.00000
     70      -6.6736      2.00000
     71      -6.6687      2.00000
     72      -6.6193      2.00000
     73      -6.5946      2.00000
     74      -6.5817      2.00000
     75      -6.4882      2.00000
     76      -6.4835      2.00000
     77      -6.3030      2.00000
     78      -6.2996      2.00000
     79      -6.2234      2.00000
     80      -6.2174      2.00000
     81      -6.0003      2.00000
     82      -5.9169      2.00000
     83      -5.7775      2.00000
     84      -5.7487      2.00000
     85      -5.6506      2.00000
     86      -5.5911      2.00000
     87      -5.5790      2.00000
     88      -5.5461      2.00000
     89      -5.5102      2.00000
     90      -5.4591      2.00000
     91      -5.4082      2.00000
     92      -5.3709      2.00000
     93      -5.2095      2.00000
     94      -5.1938      2.00000
     95      -5.0985      2.00000
     96      -5.0934      2.00000
     97      -4.8505      2.00000
     98      -4.8290      2.00000
     99      -4.7697      2.00000
    100      -4.7219      2.00000
    101      -4.6750      2.00000
    102      -4.6606      2.00000
    103      -4.6110      2.00000
    104      -4.5601      2.00000
    105      -4.5461      2.00000
    106      -4.5111      2.00000
    107      -4.4829      2.00000
    108      -4.4469      2.00000
    109      -4.2604      2.00000
    110      -4.2395      2.00000
    111      -4.2050      2.00000
    112      -4.2012      2.00000
    113      -4.1588      2.00000
    114      -4.0595      2.00000
    115      -4.0572      2.00000
    116      -4.0014      2.00000
    117      -3.4905      2.00000
    118      -3.2130      2.00000
    119      -3.0634      2.00000
    120      -2.9921      2.00000
    121      -2.6186      2.00000
    122      -2.6111      2.00000
    123      -2.5423      2.00000
    124      -2.5328      2.00000
    125      -2.4455      2.00000
    126      -2.4225      2.00000
    127      -2.4091      2.00000
    128      -2.3032      2.00000
    129      -2.3004      2.00000
    130      -2.2638      2.00000
    131      -2.2502      2.00000
    132      -2.1943      2.00000
    133      -2.1839      2.00000
    134      -2.1642      2.00000
    135      -2.1154      2.00000
    136      -2.1023      2.00000
    137      -2.0171      2.00000
    138      -2.0146      2.00000
    139      -1.9492      2.00000
    140      -1.9198      2.00000
    141      -1.8354      2.00000
    142      -1.8197      2.00000
    143      -1.7775      2.00000
    144      -1.7231      2.00000
    145      -1.4763      2.00000
    146      -1.4487      2.00000
    147      -1.2749      2.00000
    148      -1.2669      2.00000
    149      -1.1779      2.00000
    150      -1.1457      2.00000
    151      -1.0651      2.00000
    152      -1.0277      2.00001
    153      -1.0053      2.00005
    154      -0.8828      2.01573
    155      -0.8634      2.02801
    156      -0.8226      2.06335
    157       3.5471      0.00000
    158       3.5725      0.00000
    159       3.7150      0.00000
    160       3.7601      0.00000
    161       3.7996      0.00000
    162       3.8522      0.00000
    163       3.9170      0.00000
    164       3.9546      0.00000
    165       4.1922      0.00000
    166       4.2062      0.00000
    167       4.2876      0.00000
    168       4.3627      0.00000
    169       4.9116      0.00000
    170       5.3503      0.00000
    171       5.5848      0.00000
    172       5.7689      0.00000
    173       6.0296      0.00000
    174       6.1449      0.00000
    175       6.1587      0.00000
    176       6.3177      0.00000
    177       6.3371      0.00000
    178       6.4123      0.00000
    179       6.5729      0.00000
    180       6.7105      0.00000
    181       6.9496      0.00000
    182       6.9765      0.00000
    183       7.1235      0.00000
    184       7.1974      0.00000
    185       7.6634      0.00000
    186       7.6813      0.00000
    187       7.8116      0.00000
    188       7.9221      0.00000
    189       7.9340      0.00000
    190       8.0557      0.00000
    191       8.0912      0.00000
    192       8.1278      0.00000
    193       8.2228      0.00000
    194       8.2401      0.00000
    195       8.3938      0.00000
    196       8.5067      0.00000
    197       8.5418      0.00000
    198       8.6667      0.00000
    199       8.8131      0.00000
    200       8.8996      0.00000
    201       8.9015      0.00000
    202       9.0836      0.00000
    203       9.1812      0.00000
    204       9.2052      0.00000
    205       9.2541      0.00000
    206       9.4721      0.00000
    207       9.5552      0.00000
    208       9.6825      0.00000
    209       9.7508      0.00000
    210       9.8040      0.00000
    211       9.8849      0.00000
    212       9.9234      0.00000
    213       9.9917      0.00000
    214      10.0896      0.00000
    215      10.1243      0.00000
    216      10.2168      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0157      2.00000
      2     -21.9927      2.00000
      3     -21.9654      2.00000
      4     -21.9520      2.00000
      5     -21.8774      2.00000
      6     -21.8731      2.00000
      7     -21.8386      2.00000
      8     -21.8324      2.00000
      9     -21.8092      2.00000
     10     -21.7960      2.00000
     11     -21.7793      2.00000
     12     -21.7618      2.00000
     13     -20.0353      2.00000
     14     -20.0331      2.00000
     15     -20.0320      2.00000
     16     -20.0315      2.00000
     17     -19.7765      2.00000
     18     -19.7474      2.00000
     19     -19.6991      2.00000
     20     -19.6814      2.00000
     21     -19.6015      2.00000
     22     -19.5979      2.00000
     23     -19.5456      2.00000
     24     -19.5327      2.00000
     25     -19.5056      2.00000
     26     -19.4923      2.00000
     27     -19.4675      2.00000
     28     -19.4460      2.00000
     29     -14.4662      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8408      2.00000
     34      -9.8063      2.00000
     35      -9.7558      2.00000
     36      -9.7186      2.00000
     37      -9.6407      2.00000
     38      -9.6339      2.00000
     39      -9.5875      2.00000
     40      -9.5606      2.00000
     41      -9.3865      2.00000
     42      -9.2990      2.00000
     43      -9.2680      2.00000
     44      -9.2245      2.00000
     45      -8.7181      2.00000
     46      -8.7069      2.00000
     47      -8.5862      2.00000
     48      -8.5793      2.00000
     49      -8.4123      2.00000
     50      -8.3593      2.00000
     51      -8.3023      2.00000
     52      -8.2773      2.00000
     53      -8.2107      2.00000
     54      -8.1340      2.00000
     55      -8.1147      2.00000
     56      -7.9864      2.00000
     57      -7.5380      2.00000
     58      -7.5197      2.00000
     59      -7.4919      2.00000
     60      -7.4686      2.00000
     61      -7.3967      2.00000
     62      -7.3742      2.00000
     63      -7.3621      2.00000
     64      -7.3434      2.00000
     65      -7.0980      2.00000
     66      -7.0924      2.00000
     67      -7.0749      2.00000
     68      -7.0476      2.00000
     69      -6.7504      2.00000
     70      -6.6871      2.00000
     71      -6.6768      2.00000
     72      -6.6424      2.00000
     73      -6.5739      2.00000
     74      -6.5499      2.00000
     75      -6.4742      2.00000
     76      -6.4278      2.00000
     77      -6.3225      2.00000
     78      -6.3069      2.00000
     79      -6.2436      2.00000
     80      -6.2005      2.00000
     81      -5.9862      2.00000
     82      -5.9236      2.00000
     83      -5.8103      2.00000
     84      -5.7749      2.00000
     85      -5.6392      2.00000
     86      -5.6074      2.00000
     87      -5.5726      2.00000
     88      -5.5382      2.00000
     89      -5.5029      2.00000
     90      -5.4841      2.00000
     91      -5.4160      2.00000
     92      -5.3605      2.00000
     93      -5.2219      2.00000
     94      -5.1603      2.00000
     95      -5.1163      2.00000
     96      -5.1022      2.00000
     97      -4.8861      2.00000
     98      -4.8279      2.00000
     99      -4.7746      2.00000
    100      -4.7373      2.00000
    101      -4.6949      2.00000
    102      -4.6674      2.00000
    103      -4.6237      2.00000
    104      -4.6117      2.00000
    105      -4.5822      2.00000
    106      -4.5122      2.00000
    107      -4.4606      2.00000
    108      -4.4242      2.00000
    109      -4.2644      2.00000
    110      -4.2468      2.00000
    111      -4.2396      2.00000
    112      -4.2151      2.00000
    113      -4.1145      2.00000
    114      -4.0399      2.00000
    115      -4.0106      2.00000
    116      -3.8813      2.00000
    117      -3.3339      2.00000
    118      -3.1310      2.00000
    119      -2.9343      2.00000
    120      -2.8801      2.00000
    121      -2.8032      2.00000
    122      -2.7630      2.00000
    123      -2.6224      2.00000
    124      -2.5363      2.00000
    125      -2.4775      2.00000
    126      -2.4232      2.00000
    127      -2.3652      2.00000
    128      -2.3324      2.00000
    129      -2.2972      2.00000
    130      -2.2734      2.00000
    131      -2.2432      2.00000
    132      -2.2118      2.00000
    133      -2.1753      2.00000
    134      -2.1113      2.00000
    135      -2.0772      2.00000
    136      -2.0509      2.00000
    137      -2.0104      2.00000
    138      -1.9901      2.00000
    139      -1.9595      2.00000
    140      -1.9276      2.00000
    141      -1.8623      2.00000
    142      -1.8013      2.00000
    143      -1.7603      2.00000
    144      -1.7387      2.00000
    145      -1.4834      2.00000
    146      -1.4488      2.00000
    147      -1.3465      2.00000
    148      -1.2886      2.00000
    149      -1.2338      2.00000
    150      -1.1692      2.00000
    151      -1.1339      2.00000
    152      -1.1037      2.00000
    153      -0.9565      2.00073
    154      -0.8910      2.01196
    155      -0.8297      2.05758
    156      -0.7716      2.02024
    157       3.5944      0.00000
    158       3.6368      0.00000
    159       3.6994      0.00000
    160       3.7601      0.00000
    161       3.8251      0.00000
    162       3.8735      0.00000
    163       3.8969      0.00000
    164       3.9408      0.00000
    165       4.1264      0.00000
    166       4.2113      0.00000
    167       4.2612      0.00000
    168       4.3244      0.00000
    169       5.0689      0.00000
    170       5.4360      0.00000
    171       5.5036      0.00000
    172       5.7128      0.00000
    173       5.8479      0.00000
    174       5.9916      0.00000
    175       6.0475      0.00000
    176       6.1670      0.00000
    177       6.3463      0.00000
    178       6.3978      0.00000
    179       6.4636      0.00000
    180       6.6042      0.00000
    181       7.0563      0.00000
    182       7.1075      0.00000
    183       7.2682      0.00000
    184       7.3405      0.00000
    185       7.6650      0.00000
    186       7.7635      0.00000
    187       7.8540      0.00000
    188       7.9517      0.00000
    189       8.0372      0.00000
    190       8.0691      0.00000
    191       8.1408      0.00000
    192       8.2213      0.00000
    193       8.3415      0.00000
    194       8.3692      0.00000
    195       8.4310      0.00000
    196       8.4794      0.00000
    197       8.6136      0.00000
    198       8.6652      0.00000
    199       8.8276      0.00000
    200       8.9428      0.00000
    201       9.0512      0.00000
    202       9.1149      0.00000
    203       9.1684      0.00000
    204       9.2747      0.00000
    205       9.3042      0.00000
    206       9.4117      0.00000
    207       9.5115      0.00000
    208       9.5725      0.00000
    209       9.6621      0.00000
    210       9.7456      0.00000
    211       9.8157      0.00000
    212       9.8998      0.00000
    213       9.9857      0.00000
    214      10.0342      0.00000
    215      10.1085      0.00000
    216      10.1535      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0160      2.00000
      2     -21.9926      2.00000
      3     -21.9653      2.00000
      4     -21.9517      2.00000
      5     -21.8781      2.00000
      6     -21.8731      2.00000
      7     -21.8390      2.00000
      8     -21.8308      2.00000
      9     -21.8092      2.00000
     10     -21.7958      2.00000
     11     -21.7824      2.00000
     12     -21.7599      2.00000
     13     -20.0353      2.00000
     14     -20.0330      2.00000
     15     -20.0322      2.00000
     16     -20.0314      2.00000
     17     -19.7766      2.00000
     18     -19.7472      2.00000
     19     -19.6992      2.00000
     20     -19.6813      2.00000
     21     -19.6014      2.00000
     22     -19.5981      2.00000
     23     -19.5455      2.00000
     24     -19.5337      2.00000
     25     -19.5043      2.00000
     26     -19.4933      2.00000
     27     -19.4659      2.00000
     28     -19.4471      2.00000
     29     -14.4662      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8407      2.00000
     34      -9.8059      2.00000
     35      -9.7552      2.00000
     36      -9.7213      2.00000
     37      -9.6417      2.00000
     38      -9.6302      2.00000
     39      -9.5865      2.00000
     40      -9.5623      2.00000
     41      -9.3874      2.00000
     42      -9.2995      2.00000
     43      -9.2676      2.00000
     44      -9.2238      2.00000
     45      -8.7186      2.00000
     46      -8.7064      2.00000
     47      -8.5883      2.00000
     48      -8.5768      2.00000
     49      -8.4118      2.00000
     50      -8.3612      2.00000
     51      -8.3025      2.00000
     52      -8.2766      2.00000
     53      -8.2112      2.00000
     54      -8.1342      2.00000
     55      -8.1137      2.00000
     56      -7.9855      2.00000
     57      -7.5387      2.00000
     58      -7.5183      2.00000
     59      -7.4928      2.00000
     60      -7.4691      2.00000
     61      -7.3984      2.00000
     62      -7.3733      2.00000
     63      -7.3620      2.00000
     64      -7.3436      2.00000
     65      -7.0976      2.00000
     66      -7.0902      2.00000
     67      -7.0770      2.00000
     68      -7.0473      2.00000
     69      -6.7514      2.00000
     70      -6.6846      2.00000
     71      -6.6768      2.00000
     72      -6.6439      2.00000
     73      -6.5731      2.00000
     74      -6.5511      2.00000
     75      -6.4757      2.00000
     76      -6.4267      2.00000
     77      -6.3213      2.00000
     78      -6.3062      2.00000
     79      -6.2440      2.00000
     80      -6.2012      2.00000
     81      -5.9867      2.00000
     82      -5.9234      2.00000
     83      -5.8091      2.00000
     84      -5.7770      2.00000
     85      -5.6390      2.00000
     86      -5.6072      2.00000
     87      -5.5722      2.00000
     88      -5.5380      2.00000
     89      -5.5022      2.00000
     90      -5.4836      2.00000
     91      -5.4135      2.00000
     92      -5.3639      2.00000
     93      -5.2222      2.00000
     94      -5.1617      2.00000
     95      -5.1170      2.00000
     96      -5.1000      2.00000
     97      -4.8860      2.00000
     98      -4.8283      2.00000
     99      -4.7748      2.00000
    100      -4.7365      2.00000
    101      -4.6951      2.00000
    102      -4.6678      2.00000
    103      -4.6234      2.00000
    104      -4.6118      2.00000
    105      -4.5821      2.00000
    106      -4.5123      2.00000
    107      -4.4604      2.00000
    108      -4.4239      2.00000
    109      -4.2648      2.00000
    110      -4.2470      2.00000
    111      -4.2395      2.00000
    112      -4.2153      2.00000
    113      -4.1138      2.00000
    114      -4.0400      2.00000
    115      -4.0105      2.00000
    116      -3.8813      2.00000
    117      -3.3337      2.00000
    118      -3.1312      2.00000
    119      -2.9340      2.00000
    120      -2.8803      2.00000
    121      -2.8038      2.00000
    122      -2.7650      2.00000
    123      -2.6220      2.00000
    124      -2.5354      2.00000
    125      -2.4779      2.00000
    126      -2.4218      2.00000
    127      -2.3652      2.00000
    128      -2.3333      2.00000
    129      -2.2957      2.00000
    130      -2.2715      2.00000
    131      -2.2430      2.00000
    132      -2.2124      2.00000
    133      -2.1733      2.00000
    134      -2.1150      2.00000
    135      -2.0768      2.00000
    136      -2.0492      2.00000
    137      -2.0121      2.00000
    138      -1.9914      2.00000
    139      -1.9594      2.00000
    140      -1.9281      2.00000
    141      -1.8609      2.00000
    142      -1.8028      2.00000
    143      -1.7568      2.00000
    144      -1.7414      2.00000
    145      -1.4837      2.00000
    146      -1.4475      2.00000
    147      -1.3481      2.00000
    148      -1.2881      2.00000
    149      -1.2348      2.00000
    150      -1.1692      2.00000
    151      -1.1328      2.00000
    152      -1.1044      2.00000
    153      -0.9553      2.00078
    154      -0.8910      2.01193
    155      -0.8287      2.05844
    156      -0.7729      2.02498
    157       3.5923      0.00000
    158       3.6393      0.00000
    159       3.7002      0.00000
    160       3.7615      0.00000
    161       3.8189      0.00000
    162       3.8741      0.00000
    163       3.9007      0.00000
    164       3.9408      0.00000
    165       4.1248      0.00000
    166       4.2141      0.00000
    167       4.2585      0.00000
    168       4.3251      0.00000
    169       5.0685      0.00000
    170       5.4364      0.00000
    171       5.5042      0.00000
    172       5.7126      0.00000
    173       5.8478      0.00000
    174       5.9922      0.00000
    175       6.0473      0.00000
    176       6.1661      0.00000
    177       6.3464      0.00000
    178       6.3980      0.00000
    179       6.4623      0.00000
    180       6.6049      0.00000
    181       7.0567      0.00000
    182       7.1080      0.00000
    183       7.2683      0.00000
    184       7.3399      0.00000
    185       7.6659      0.00000
    186       7.7635      0.00000
    187       7.8533      0.00000
    188       7.9516      0.00000
    189       8.0369      0.00000
    190       8.0699      0.00000
    191       8.1402      0.00000
    192       8.2217      0.00000
    193       8.3419      0.00000
    194       8.3692      0.00000
    195       8.4292      0.00000
    196       8.4803      0.00000
    197       8.6132      0.00000
    198       8.6658      0.00000
    199       8.8261      0.00000
    200       8.9438      0.00000
    201       9.0516      0.00000
    202       9.1143      0.00000
    203       9.1678      0.00000
    204       9.2754      0.00000
    205       9.3044      0.00000
    206       9.4126      0.00000
    207       9.5109      0.00000
    208       9.5725      0.00000
    209       9.6612      0.00000
    210       9.7462      0.00000
    211       9.8156      0.00000
    212       9.8996      0.00000
    213       9.9873      0.00000
    214      10.0359      0.00000
    215      10.1088      0.00000
    216      10.1514      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.036   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.036  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.557   0.000   5.127
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.558   0.000   5.128
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.873   1.699   0.000   2.572
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.634   0.045   0.000   0.680
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.655
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.687
 78        0.378   0.393   9.916  10.687
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.948 131.254  39.663 249.865

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.77: real time    3.77
    STRESS:  cpu time    7.55: real time    7.55
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.02857 -2963.71513 -3821.32955    -0.36852     0.09245     0.79452
  Hartree  3196.23922  3660.98451  3274.72674    -0.20433    -0.02508     0.12846
  E(xc)   -1437.37989 -1434.97997 -1436.85922     0.00006     0.00013     0.00075
  Local   -3194.59287 -4500.94272 -3307.48479     0.54367    -0.02774    -0.73824
  n-local  -948.33024  -979.38081  -965.18949     0.00055    -0.00179    -0.00753
  augment   313.68698   319.27295   317.87996     0.00156    -0.00129    -0.00654
  Kinetic  5261.10711  5253.79590  5293.56827     0.01508    -0.02410    -0.09559
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89549     0.22847     0.50566    -0.01193     0.01258     0.07582
  in kB       1.87756     0.47904     1.06021    -0.02500     0.02637     0.15898
  external pressure =        1.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.884E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.504E-03 -.125E-02 0.289E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.303E-05 -.108E-02 -.224E-02
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 -----------------------------------------------------------------------------------------------
   0.579E-01 0.213E+00 -.869E+02   -.160E-12 -.358E-12 -.751E-13   -.545E-01 -.211E+00 0.868E+02   -.418E-02 0.140E-03 0.188E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008919     -0.000526      0.003692
      5.85174      4.41008      7.77832         0.010417      0.000092      0.004358
      7.23227      0.58482      2.05292        -0.008820      0.000874      0.002405
      1.49040      7.06570      7.77832         0.007657      0.001479      0.002216
      1.17849      1.78907      2.03720        -0.001495      0.006655      0.001917
      7.54419      5.86146      7.76259         0.002685     -0.005906      0.002769
      5.53982      2.03619      2.03720        -0.002817     -0.007209      0.005242
      3.18285      5.61433      7.76259         0.000498      0.007713      0.002742
      3.88750      5.58035      0.47905        -0.003565      0.002893     -0.002538
      4.83517      2.07017      6.20445         0.001055     -0.001596     -0.003772
      8.24884      5.89543      0.47905        -0.000134     -0.000668     -0.001131
      0.47384      1.75509      6.20445         0.001099      0.000870     -0.001905
      2.19921      7.04183      0.44383         0.002280      0.000839     -0.001324
      6.52346      0.60869      6.16923        -0.003568      0.001782     -0.000514
      6.56055      4.43396      0.44383         0.005344      0.001052     -0.001723
      2.16213      3.21657      6.16923        -0.004481     -0.001926     -0.001503
      4.95944      4.93485      3.06032        -0.029698     -0.171482      0.124494
      3.76324      2.71567      8.78572        -0.001904      0.004282     -0.006526
      0.59810      6.54093      3.06032         0.001927      0.004612     -0.005774
      8.12457      1.10959      8.78572        -0.001983     -0.004398     -0.005959
      4.40000      4.87738      5.22096         0.038910     -0.163932     -0.129346
      4.32268      2.77314     10.94636         0.000003      0.006107      0.002347
      0.03866      6.59841      5.22096        -0.000011      0.006359      0.002926
      8.68401      1.05212     10.94636         0.000080     -0.006148      0.001556
      2.37244      2.12406      1.73943         0.012839     -0.017646     -0.014153
      6.35023      5.52646      7.46483        -0.015842      0.014804     -0.013801
      6.73378      1.70120      1.73943         0.016073      0.014340     -0.013607
      1.98889      5.94933      7.46483        -0.013005     -0.016761     -0.013590
      2.81168      6.04831      0.95156        -0.003962     -0.008486      0.013158
      5.91099      1.60222      6.67695         0.007560      0.004968      0.013309
      7.17302      5.42748      0.95156        -0.007055      0.005766      0.012737
      1.54966      2.22304      6.67695         0.005422     -0.007051      0.013048
      4.70718      4.29548      4.13649        -0.016492      0.554030      0.007102
      4.01549      3.34754      9.86189         0.000891     -0.014247      0.005341
      0.34584      7.17281      4.13649        -0.000868     -0.015078      0.005181
      8.37683      0.47772      9.86189         0.000812      0.014241      0.005182
      2.98832      1.39735      1.17067        -0.001043      0.002079      0.000856
      5.73435      6.25318      6.89606         0.000975     -0.002437      0.001038
      7.34966      2.42791      1.17067        -0.001247     -0.002125      0.000862
      1.37301      5.22261      6.89606         0.000983      0.002168      0.001035
      2.37727      5.57205      1.85315         0.000530      0.001123     -0.000491
      6.34540      2.07847      7.57855        -0.000716     -0.001256     -0.000379
      6.73861      5.90374      1.85315        -0.000051     -0.001678     -0.000219
      1.98406      1.74679      7.57855        -0.000332      0.001062     -0.000476
      4.76269      3.19589      4.11436         0.008474     -0.207742     -0.004628
      3.95998      4.45464      9.83976         0.000190     -0.001033     -0.001200
      0.40136      0.62937      4.11436        -0.000188     -0.000905     -0.001195
      8.32132      7.02115      9.83976         0.000191      0.000948     -0.001221
      0.71609      4.85159      3.46300        -0.000634      0.002722      0.001320
      8.00658      2.79893      9.18840         0.000786     -0.002250      0.001413
      5.07743      6.62420      3.46300        -0.001937     -0.008076      0.005864
      3.64524      1.02633      9.18840         0.000734      0.002405      0.001436
      0.74117      3.15247      3.13074        -0.002856      0.007551      0.007720
      7.98150      4.49805      8.85614         0.002747     -0.007511      0.007738
      5.10251      0.67279      3.13074        -0.002777     -0.008687      0.007777
      3.62016      6.97773      8.85614         0.002656      0.007107      0.007506
      1.38574      3.72703      4.60455        -0.002890      0.002922     -0.006386
      7.33694      3.92350     10.32994         0.002525     -0.002501     -0.006521
      5.74708      0.09823      4.60455        -0.002910     -0.003740     -0.007122
      2.97560      7.55229     10.32994         0.002654      0.002493     -0.006690
      7.95018      4.68042      4.99747         0.003037     -0.003476     -0.001857
      0.77249      2.97011     10.72287        -0.003582      0.003838     -0.001625
      3.58884      6.79537      4.99747         0.003438      0.002558     -0.003498
      5.13383      0.85515     10.72287        -0.003558     -0.003769     -0.001704
      8.13240      3.03149      5.17369        -0.000015      0.006623     -0.003511
      0.59027      4.61903     10.89909         0.000622     -0.006655     -0.003782
      3.77106      0.79377      5.17369        -0.000832     -0.007667     -0.003320
      4.95161      6.85675     10.89909         0.000546      0.006429     -0.003756
      0.63090      3.88174      3.88237         0.008559     -0.005615     -0.002019
      8.09177      3.76879      9.60776        -0.009055      0.005127     -0.001641
      4.99224      7.59405      3.88237         0.008861      0.004591     -0.002976
      3.73043      0.05648      9.60776        -0.009089     -0.005123     -0.001181
      8.04581      3.79255      4.47702        -0.010688     -0.004750      0.003922
      0.67686      3.85797     10.20242         0.010391      0.003981      0.003695
      3.68447      0.03271      4.47702        -0.009136      0.003956      0.004371
      5.03820      7.61781     10.20242         0.010416     -0.003961      0.003186
      4.72373      3.82033      1.26521         0.002623      0.007530      0.000270
      3.99894      3.83020      6.99060        -0.000305      0.004777     -0.003764
      0.36239      0.00493      1.26521         0.000945     -0.001635     -0.001980
      8.36028      7.64559      6.99060         0.000024     -0.000096     -0.001424
 -----------------------------------------------------------------------------------
    total drift:                               -0.000749      0.002176     -0.157349


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.61979465 eV

  energy  without entropy=     -482.63698116  energy(sigma->0) =     -482.62552349

 d Force =-0.2899016E-03[-0.831E-02, 0.773E-02]  d Energy =-0.2397256E-03-0.502E-04
 d Force = 0.1770730E+01[ 0.177E+01, 0.177E+01]  d Ewald  = 0.1770975E+01-0.245E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  32/ 66
  Displacement:        2/  2
  Total:              64/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.89: real time    0.89
     LOOP+:  cpu time   46.54: real time   48.08


----------------------------------------- Iteration   66(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.01
     EDDAV:  cpu time    4.76: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.86: real time    4.87

 eigenvalue-minimisations  :  3984
 total energy-change (2. order) :-0.2125398E-04  (-0.2527479E-01)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5871008 magnetization 

 Broyden mixing:
  rms(total) = 0.14870E-01    rms(broyden)= 0.14826E-01
  rms(prec ) = 0.16999E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.12447006
  -Hartree energ DENC   =    -10132.45896331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33095542
  PAW double counting   =     28136.66123183   -28897.80174958
  entropy T*S    EENTRO =         0.01716609
  eigenvalues    EBANDS =     -2544.63318487
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61981601 eV

  energy without entropy =     -482.63698210  energy(sigma->0) =     -482.62553804


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.56: real time    5.56
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.64: real time    5.66

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.1156378E-03  (-0.4007895E-03)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5871750 magnetization 

 Broyden mixing:
  rms(total) = 0.94656E-02    rms(broyden)= 0.94625E-02
  rms(prec ) = 0.10618E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3513
  1.3513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.12447006
  -Hartree energ DENC   =    -10132.53026215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33661567
  PAW double counting   =     28138.65579618   -28899.78889585
  entropy T*S    EENTRO =         0.01720845
  eigenvalues    EBANDS =     -2544.57512235
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61993164 eV

  energy without entropy =     -482.63714009  energy(sigma->0) =     -482.62566779


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.70: real time    5.71
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.78: real time    5.80

 eigenvalue-minimisations  :  4872
 total energy-change (2. order) : 0.8695012E-04  (-0.2554064E-04)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5869674 magnetization 

 Broyden mixing:
  rms(total) = 0.42259E-02    rms(broyden)= 0.42246E-02
  rms(prec ) = 0.48935E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5512
  0.8422  2.2603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.12447006
  -Hartree energ DENC   =    -10132.55095052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33845581
  PAW double counting   =     28140.39129161   -28901.52618313
  entropy T*S    EENTRO =         0.01722773
  eigenvalues    EBANDS =     -2544.55441461
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61984469 eV

  energy without entropy =     -482.63707242  energy(sigma->0) =     -482.62558727


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.48: real time    5.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.56: real time    5.57

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) : 0.1908479E-04  (-0.8839147E-05)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5869371 magnetization 

 Broyden mixing:
  rms(total) = 0.12142E-02    rms(broyden)= 0.12131E-02
  rms(prec ) = 0.15073E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4136
  2.3489  0.9459  0.9459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.12447006
  -Hartree energ DENC   =    -10132.53701561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33799402
  PAW double counting   =     28141.93274757   -28903.07306761
  entropy T*S    EENTRO =         0.01722654
  eigenvalues    EBANDS =     -2544.56243893
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61982561 eV

  energy without entropy =     -482.63705215  energy(sigma->0) =     -482.62556779


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.55: real time    5.56
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.63: real time    5.65

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) : 0.6195223E-06  (-0.1833340E-05)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5869460 magnetization 

 Broyden mixing:
  rms(total) = 0.64554E-03    rms(broyden)= 0.64472E-03
  rms(prec ) = 0.75591E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3597
  2.3384  1.1802  0.9600  0.9600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.12447006
  -Hartree energ DENC   =    -10132.52424388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33738622
  PAW double counting   =     28142.17313772   -28903.31359265
  entropy T*S    EENTRO =         0.01722310
  eigenvalues    EBANDS =     -2544.57446390
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61982499 eV

  energy without entropy =     -482.63704809  energy(sigma->0) =     -482.62556602


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.55: real time    5.55
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.58: real time    5.60

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) :-0.2437523E-06  (-0.3754022E-06)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5869460 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.12447006
  -Hartree energ DENC   =    -10132.51776969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33709599
  PAW double counting   =     28142.28947010   -28903.42983159
  entropy T*S    EENTRO =         0.01722131
  eigenvalues    EBANDS =     -2544.58073977
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61982523 eV

  energy without entropy =     -482.63704655  energy(sigma->0) =     -482.62556567


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8663
   2-  1s   -505.8729
   3-  1s   -505.8681
   4-  1s   -505.8697
   5-  1s   -506.0260
   6-  1s   -506.0286
   7-  1s   -506.0243
   8-  1s   -506.0291
   9-  1s   -506.0287
  10-  1s   -506.0349
  11-  1s   -506.0301
  12-  1s   -506.0327
  13-  1s   -506.1452
  14-  1s   -506.1482
  15-  1s   -506.1434
  16-  1s   -506.1500
  17-  1s   -505.9407
  18-  1s   -505.9748
  19-  1s   -505.9737
  20-  1s   -505.9740
  21-  1s   -505.9514
  22-  1s   -505.9150
  23-  1s   -505.9167
  24-  1s   -505.9158
  25-  1s   -267.2548
  26-  1s   -267.2613
  27-  1s   -267.2551
  28-  1s   -267.2593
  29-  1s   -267.3709
  30-  1s   -267.3764
  31-  1s   -267.3699
  32-  1s   -267.3765
  33-  1s   -267.2757
  34-  1s   -267.2747
  35-  1s   -267.2751
  36-  1s   -267.2749
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3148
  70-  1s   -378.3142
  71-  1s   -378.3102
  72-  1s   -378.3143
  73-  1s   -376.6136
  74-  1s   -376.6136
  75-  1s   -376.6177
  76-  1s   -376.6131
  77-  1s  -9518.5359  2s  -1151.9798  2p   -997.6301  3s   -123.5635  3p    -77.7608
     
  78-  1s  -9518.5509  2s  -1151.9950  2p   -997.6453  3s   -123.5801  3p    -77.7775
     
  79-  1s  -9518.5450  2s  -1151.9890  2p   -997.6393  3s   -123.5727  3p    -77.7700
     
  80-  1s  -9518.5412  2s  -1151.9853  2p   -997.6355  3s   -123.5703  3p    -77.7677
     

 E-fermi :  -0.6833     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0698      2.00000
      2     -22.0257      2.00000
      3     -21.9432      2.00000
      4     -21.9380      2.00000
      5     -21.8701      2.00000
      6     -21.8663      2.00000
      7     -21.8370      2.00000
      8     -21.8244      2.00000
      9     -21.8098      2.00000
     10     -21.7909      2.00000
     11     -21.7838      2.00000
     12     -21.7683      2.00000
     13     -20.0420      2.00000
     14     -20.0345      2.00000
     15     -20.0320      2.00000
     16     -20.0309      2.00000
     17     -19.8451      2.00000
     18     -19.7948      2.00000
     19     -19.6593      2.00000
     20     -19.6529      2.00000
     21     -19.5994      2.00000
     22     -19.5807      2.00000
     23     -19.5554      2.00000
     24     -19.5416      2.00000
     25     -19.5177      2.00000
     26     -19.4688      2.00000
     27     -19.4678      2.00000
     28     -19.4637      2.00000
     29     -14.4693      2.00000
     30     -14.4681      2.00000
     31     -14.4617      2.00000
     32     -14.4606      2.00000
     33      -9.9360      2.00000
     34      -9.8822      2.00000
     35      -9.8633      2.00000
     36      -9.8046      2.00000
     37      -9.7415      2.00000
     38      -9.6703      2.00000
     39      -9.5972      2.00000
     40      -9.5902      2.00000
     41      -9.2700      2.00000
     42      -9.1528      2.00000
     43      -9.1301      2.00000
     44      -9.0388      2.00000
     45      -8.5980      2.00000
     46      -8.5966      2.00000
     47      -8.5917      2.00000
     48      -8.5706      2.00000
     49      -8.5248      2.00000
     50      -8.5199      2.00000
     51      -8.2613      2.00000
     52      -8.2445      2.00000
     53      -8.2312      2.00000
     54      -8.2241      2.00000
     55      -7.8162      2.00000
     56      -7.6447      2.00000
     57      -7.6281      2.00000
     58      -7.6083      2.00000
     59      -7.5395      2.00000
     60      -7.4429      2.00000
     61      -7.4294      2.00000
     62      -7.4194      2.00000
     63      -7.3538      2.00000
     64      -7.3369      2.00000
     65      -7.1525      2.00000
     66      -7.1366      2.00000
     67      -7.1292      2.00000
     68      -7.0482      2.00000
     69      -6.8059      2.00000
     70      -6.7701      2.00000
     71      -6.7392      2.00000
     72      -6.7278      2.00000
     73      -6.6528      2.00000
     74      -6.5482      2.00000
     75      -6.4854      2.00000
     76      -6.3965      2.00000
     77      -6.2657      2.00000
     78      -6.2069      2.00000
     79      -6.1105      2.00000
     80      -6.0828      2.00000
     81      -6.0538      2.00000
     82      -5.9078      2.00000
     83      -5.7577      2.00000
     84      -5.7164      2.00000
     85      -5.6814      2.00000
     86      -5.5987      2.00000
     87      -5.5754      2.00000
     88      -5.5550      2.00000
     89      -5.4947      2.00000
     90      -5.4482      2.00000
     91      -5.4187      2.00000
     92      -5.4027      2.00000
     93      -5.3010      2.00000
     94      -5.2343      2.00000
     95      -5.1445      2.00000
     96      -5.0657      2.00000
     97      -4.9873      2.00000
     98      -4.9593      2.00000
     99      -4.8246      2.00000
    100      -4.7700      2.00000
    101      -4.7549      2.00000
    102      -4.6330      2.00000
    103      -4.5856      2.00000
    104      -4.5691      2.00000
    105      -4.5183      2.00000
    106      -4.4822      2.00000
    107      -4.4396      2.00000
    108      -4.4187      2.00000
    109      -4.2610      2.00000
    110      -4.2425      2.00000
    111      -4.2041      2.00000
    112      -4.1355      2.00000
    113      -4.0993      2.00000
    114      -3.8965      2.00000
    115      -3.7731      2.00000
    116      -3.7667      2.00000
    117      -3.7463      2.00000
    118      -3.3502      2.00000
    119      -2.9810      2.00000
    120      -2.8437      2.00000
    121      -2.8104      2.00000
    122      -2.7223      2.00000
    123      -2.6733      2.00000
    124      -2.6630      2.00000
    125      -2.5897      2.00000
    126      -2.5070      2.00000
    127      -2.4761      2.00000
    128      -2.4437      2.00000
    129      -2.3619      2.00000
    130      -2.3148      2.00000
    131      -2.2916      2.00000
    132      -2.2906      2.00000
    133      -2.2033      2.00000
    134      -2.1677      2.00000
    135      -2.1081      2.00000
    136      -2.0868      2.00000
    137      -2.0747      2.00000
    138      -2.0562      2.00000
    139      -1.8700      2.00000
    140      -1.8618      2.00000
    141      -1.8252      2.00000
    142      -1.6536      2.00000
    143      -1.6408      2.00000
    144      -1.6297      2.00000
    145      -1.3534      2.00000
    146      -1.3074      2.00000
    147      -1.3053      2.00000
    148      -1.2443      2.00000
    149      -1.2396      2.00000
    150      -1.2142      2.00000
    151      -1.1651      2.00000
    152      -1.0579      2.00000
    153      -1.0274      2.00001
    154      -0.8159      2.06817
    155      -0.7469      1.87174
    156      -0.6970      1.22995
    157       3.5927      0.00000
    158       3.6318      0.00000
    159       3.6919      0.00000
    160       3.7630      0.00000
    161       3.7823      0.00000
    162       3.8892      0.00000
    163       4.0247      0.00000
    164       4.0738      0.00000
    165       4.1128      0.00000
    166       4.1254      0.00000
    167       4.2111      0.00000
    168       4.3912      0.00000
    169       4.6195      0.00000
    170       5.1042      0.00000
    171       5.7014      0.00000
    172       5.8616      0.00000
    173       6.0740      0.00000
    174       6.1389      0.00000
    175       6.3197      0.00000
    176       6.3980      0.00000
    177       6.5799      0.00000
    178       6.5969      0.00000
    179       6.7143      0.00000
    180       6.7665      0.00000
    181       6.8683      0.00000
    182       7.1124      0.00000
    183       7.1319      0.00000
    184       7.4116      0.00000
    185       7.4696      0.00000
    186       7.6093      0.00000
    187       7.7293      0.00000
    188       7.7431      0.00000
    189       7.8676      0.00000
    190       7.9222      0.00000
    191       8.0123      0.00000
    192       8.2304      0.00000
    193       8.2324      0.00000
    194       8.2653      0.00000
    195       8.3166      0.00000
    196       8.4369      0.00000
    197       8.5582      0.00000
    198       8.7080      0.00000
    199       8.7355      0.00000
    200       8.7645      0.00000
    201       8.9239      0.00000
    202       9.0870      0.00000
    203       9.2597      0.00000
    204       9.2754      0.00000
    205       9.2803      0.00000
    206       9.3801      0.00000
    207       9.4439      0.00000
    208       9.5959      0.00000
    209       9.7448      0.00000
    210       9.7461      0.00000
    211       9.7616      0.00000
    212       9.9044      0.00000
    213       9.9991      0.00000
    214      10.1729      0.00000
    215      10.1818      0.00000
    216      10.1926      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0435      2.00000
      2     -22.0045      2.00000
      3     -21.9831      2.00000
      4     -21.9599      2.00000
      5     -21.8571      2.00000
      6     -21.8536      2.00000
      7     -21.8374      2.00000
      8     -21.8300      2.00000
      9     -21.8083      2.00000
     10     -21.8005      2.00000
     11     -21.7820      2.00000
     12     -21.7725      2.00000
     13     -20.0391      2.00000
     14     -20.0344      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8032      2.00000
     18     -19.7599      2.00000
     19     -19.7126      2.00000
     20     -19.6905      2.00000
     21     -19.5782      2.00000
     22     -19.5603      2.00000
     23     -19.5497      2.00000
     24     -19.5410      2.00000
     25     -19.5148      2.00000
     26     -19.4892      2.00000
     27     -19.4729      2.00000
     28     -19.4712      2.00000
     29     -14.4674      2.00000
     30     -14.4660      2.00000
     31     -14.4635      2.00000
     32     -14.4623      2.00000
     33      -9.9198      2.00000
     34      -9.8902      2.00000
     35      -9.8377      2.00000
     36      -9.8092      2.00000
     37      -9.7192      2.00000
     38      -9.6559      2.00000
     39      -9.6430      2.00000
     40      -9.6167      2.00000
     41      -9.2394      2.00000
     42      -9.1814      2.00000
     43      -9.0578      2.00000
     44      -9.0243      2.00000
     45      -8.6117      2.00000
     46      -8.6028      2.00000
     47      -8.5881      2.00000
     48      -8.5779      2.00000
     49      -8.4770      2.00000
     50      -8.4175      2.00000
     51      -8.2998      2.00000
     52      -8.2583      2.00000
     53      -8.2425      2.00000
     54      -8.1903      2.00000
     55      -8.1114      2.00000
     56      -7.9642      2.00000
     57      -7.5911      2.00000
     58      -7.5280      2.00000
     59      -7.4518      2.00000
     60      -7.4196      2.00000
     61      -7.4181      2.00000
     62      -7.3918      2.00000
     63      -7.3875      2.00000
     64      -7.3552      2.00000
     65      -7.1424      2.00000
     66      -7.1296      2.00000
     67      -7.0799      2.00000
     68      -7.0570      2.00000
     69      -6.7835      2.00000
     70      -6.7319      2.00000
     71      -6.6828      2.00000
     72      -6.6365      2.00000
     73      -6.5879      2.00000
     74      -6.5617      2.00000
     75      -6.4212      2.00000
     76      -6.3960      2.00000
     77      -6.3042      2.00000
     78      -6.2464      2.00000
     79      -6.2128      2.00000
     80      -6.1387      2.00000
     81      -5.9832      2.00000
     82      -5.8492      2.00000
     83      -5.8418      2.00000
     84      -5.7269      2.00000
     85      -5.6909      2.00000
     86      -5.6162      2.00000
     87      -5.5829      2.00000
     88      -5.5572      2.00000
     89      -5.5078      2.00000
     90      -5.4910      2.00000
     91      -5.4290      2.00000
     92      -5.4177      2.00000
     93      -5.1952      2.00000
     94      -5.1618      2.00000
     95      -5.1489      2.00000
     96      -5.0750      2.00000
     97      -4.8632      2.00000
     98      -4.8131      2.00000
     99      -4.7859      2.00000
    100      -4.6904      2.00000
    101      -4.6795      2.00000
    102      -4.6273      2.00000
    103      -4.6230      2.00000
    104      -4.5680      2.00000
    105      -4.5648      2.00000
    106      -4.5126      2.00000
    107      -4.4951      2.00000
    108      -4.4372      2.00000
    109      -4.2504      2.00000
    110      -4.2292      2.00000
    111      -4.1609      2.00000
    112      -4.1432      2.00000
    113      -4.1031      2.00000
    114      -4.0441      2.00000
    115      -4.0240      2.00000
    116      -3.9791      2.00000
    117      -3.6306      2.00000
    118      -3.2889      2.00000
    119      -3.2716      2.00000
    120      -3.1063      2.00000
    121      -2.6463      2.00000
    122      -2.6413      2.00000
    123      -2.5921      2.00000
    124      -2.5414      2.00000
    125      -2.4782      2.00000
    126      -2.4325      2.00000
    127      -2.3984      2.00000
    128      -2.3968      2.00000
    129      -2.3111      2.00000
    130      -2.2701      2.00000
    131      -2.2416      2.00000
    132      -2.2018      2.00000
    133      -2.1919      2.00000
    134      -2.1638      2.00000
    135      -2.1439      2.00000
    136      -2.1196      2.00000
    137      -2.0764      2.00000
    138      -2.0132      2.00000
    139      -1.9743      2.00000
    140      -1.8599      2.00000
    141      -1.8535      2.00000
    142      -1.7263      2.00000
    143      -1.6649      2.00000
    144      -1.6585      2.00000
    145      -1.3645      2.00000
    146      -1.2950      2.00000
    147      -1.2851      2.00000
    148      -1.2716      2.00000
    149      -1.1881      2.00000
    150      -1.1803      2.00000
    151      -1.0921      2.00000
    152      -1.0394      2.00001
    153      -0.9923      2.00011
    154      -0.9058      2.00722
    155      -0.8506      2.03942
    156      -0.8217      2.06464
    157       3.6027      0.00000
    158       3.6736      0.00000
    159       3.7485      0.00000
    160       3.8160      0.00000
    161       3.8475      0.00000
    162       3.8718      0.00000
    163       3.9510      0.00000
    164       3.9866      0.00000
    165       4.0916      0.00000
    166       4.1522      0.00000
    167       4.2191      0.00000
    168       4.3330      0.00000
    169       4.8233      0.00000
    170       5.2864      0.00000
    171       5.2950      0.00000
    172       5.6496      0.00000
    173       6.0303      0.00000
    174       6.0931      0.00000
    175       6.2619      0.00000
    176       6.3005      0.00000
    177       6.5864      0.00000
    178       6.6047      0.00000
    179       6.7466      0.00000
    180       6.8535      0.00000
    181       6.9317      0.00000
    182       7.0517      0.00000
    183       7.1391      0.00000
    184       7.2954      0.00000
    185       7.4433      0.00000
    186       7.5848      0.00000
    187       7.6264      0.00000
    188       7.8729      0.00000
    189       7.9650      0.00000
    190       7.9945      0.00000
    191       8.1640      0.00000
    192       8.1970      0.00000
    193       8.3436      0.00000
    194       8.4208      0.00000
    195       8.4670      0.00000
    196       8.5275      0.00000
    197       8.6280      0.00000
    198       8.7003      0.00000
    199       8.7929      0.00000
    200       8.9028      0.00000
    201       9.0010      0.00000
    202       9.1238      0.00000
    203       9.1641      0.00000
    204       9.2234      0.00000
    205       9.2469      0.00000
    206       9.2991      0.00000
    207       9.3231      0.00000
    208       9.5387      0.00000
    209       9.6527      0.00000
    210       9.7184      0.00000
    211       9.9666      0.00000
    212      10.0202      0.00000
    213      10.0684      0.00000
    214      10.0986      0.00000
    215      10.1439      0.00000
    216      10.1596      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0391      2.00000
      2     -22.0112      2.00000
      3     -21.9342      2.00000
      4     -21.9291      2.00000
      5     -21.9021      2.00000
      6     -21.8933      2.00000
      7     -21.8296      2.00000
      8     -21.8263      2.00000
      9     -21.8087      2.00000
     10     -21.7994      2.00000
     11     -21.7891      2.00000
     12     -21.7746      2.00000
     13     -20.0368      2.00000
     14     -20.0327      2.00000
     15     -20.0323      2.00000
     16     -20.0314      2.00000
     17     -19.8126      2.00000
     18     -19.7779      2.00000
     19     -19.6555      2.00000
     20     -19.6462      2.00000
     21     -19.6373      2.00000
     22     -19.6325      2.00000
     23     -19.5334      2.00000
     24     -19.5306      2.00000
     25     -19.4978      2.00000
     26     -19.4787      2.00000
     27     -19.4726      2.00000
     28     -19.4705      2.00000
     29     -14.4671      2.00000
     30     -14.4662      2.00000
     31     -14.4632      2.00000
     32     -14.4624      2.00000
     33      -9.8444      2.00000
     34      -9.7937      2.00000
     35      -9.7723      2.00000
     36      -9.7052      2.00000
     37      -9.6742      2.00000
     38      -9.6374      2.00000
     39      -9.5733      2.00000
     40      -9.5264      2.00000
     41      -9.4222      2.00000
     42      -9.2915      2.00000
     43      -9.2452      2.00000
     44      -9.2039      2.00000
     45      -8.7070      2.00000
     46      -8.6969      2.00000
     47      -8.5779      2.00000
     48      -8.5745      2.00000
     49      -8.4452      2.00000
     50      -8.4283      2.00000
     51      -8.2643      2.00000
     52      -8.2579      2.00000
     53      -8.2110      2.00000
     54      -8.1839      2.00000
     55      -8.0539      2.00000
     56      -7.9375      2.00000
     57      -7.5540      2.00000
     58      -7.5176      2.00000
     59      -7.4888      2.00000
     60      -7.4617      2.00000
     61      -7.4250      2.00000
     62      -7.3794      2.00000
     63      -7.3600      2.00000
     64      -7.3427      2.00000
     65      -7.1014      2.00000
     66      -7.0995      2.00000
     67      -7.0726      2.00000
     68      -7.0375      2.00000
     69      -6.7310      2.00000
     70      -6.6751      2.00000
     71      -6.6696      2.00000
     72      -6.6216      2.00000
     73      -6.5955      2.00000
     74      -6.5832      2.00000
     75      -6.4886      2.00000
     76      -6.4860      2.00000
     77      -6.3047      2.00000
     78      -6.3004      2.00000
     79      -6.2247      2.00000
     80      -6.2183      2.00000
     81      -6.0022      2.00000
     82      -5.9199      2.00000
     83      -5.7790      2.00000
     84      -5.7513      2.00000
     85      -5.6532      2.00000
     86      -5.5923      2.00000
     87      -5.5801      2.00000
     88      -5.5473      2.00000
     89      -5.5107      2.00000
     90      -5.4610      2.00000
     91      -5.4119      2.00000
     92      -5.3735      2.00000
     93      -5.2120      2.00000
     94      -5.1983      2.00000
     95      -5.1011      2.00000
     96      -5.0971      2.00000
     97      -4.8516      2.00000
     98      -4.8311      2.00000
     99      -4.7707      2.00000
    100      -4.7244      2.00000
    101      -4.6758      2.00000
    102      -4.6629      2.00000
    103      -4.6114      2.00000
    104      -4.5626      2.00000
    105      -4.5479      2.00000
    106      -4.5124      2.00000
    107      -4.4848      2.00000
    108      -4.4493      2.00000
    109      -4.2622      2.00000
    110      -4.2411      2.00000
    111      -4.2060      2.00000
    112      -4.2035      2.00000
    113      -4.1586      2.00000
    114      -4.0619      2.00000
    115      -4.0569      2.00000
    116      -4.0020      2.00000
    117      -3.4911      2.00000
    118      -3.2127      2.00000
    119      -3.0634      2.00000
    120      -2.9926      2.00000
    121      -2.6191      2.00000
    122      -2.6120      2.00000
    123      -2.5434      2.00000
    124      -2.5333      2.00000
    125      -2.4479      2.00000
    126      -2.4239      2.00000
    127      -2.4102      2.00000
    128      -2.3031      2.00000
    129      -2.3016      2.00000
    130      -2.2655      2.00000
    131      -2.2507      2.00000
    132      -2.1941      2.00000
    133      -2.1823      2.00000
    134      -2.1645      2.00000
    135      -2.1164      2.00000
    136      -2.1047      2.00000
    137      -2.0188      2.00000
    138      -2.0140      2.00000
    139      -1.9465      2.00000
    140      -1.9195      2.00000
    141      -1.8348      2.00000
    142      -1.8175      2.00000
    143      -1.7732      2.00000
    144      -1.7214      2.00000
    145      -1.4764      2.00000
    146      -1.4474      2.00000
    147      -1.2747      2.00000
    148      -1.2681      2.00000
    149      -1.1773      2.00000
    150      -1.1457      2.00000
    151      -1.0657      2.00000
    152      -1.0279      2.00001
    153      -1.0074      2.00005
    154      -0.8859      2.01467
    155      -0.8640      2.02832
    156      -0.8228      2.06385
    157       3.5485      0.00000
    158       3.5736      0.00000
    159       3.7212      0.00000
    160       3.7604      0.00000
    161       3.8022      0.00000
    162       3.8605      0.00000
    163       3.9235      0.00000
    164       3.9597      0.00000
    165       4.1964      0.00000
    166       4.2066      0.00000
    167       4.2891      0.00000
    168       4.3670      0.00000
    169       4.9106      0.00000
    170       5.3492      0.00000
    171       5.5831      0.00000
    172       5.7683      0.00000
    173       6.0288      0.00000
    174       6.1443      0.00000
    175       6.1580      0.00000
    176       6.3170      0.00000
    177       6.3375      0.00000
    178       6.4091      0.00000
    179       6.5730      0.00000
    180       6.7107      0.00000
    181       6.9484      0.00000
    182       6.9756      0.00000
    183       7.1235      0.00000
    184       7.1968      0.00000
    185       7.6625      0.00000
    186       7.6814      0.00000
    187       7.8110      0.00000
    188       7.9213      0.00000
    189       7.9328      0.00000
    190       8.0568      0.00000
    191       8.0915      0.00000
    192       8.1280      0.00000
    193       8.2223      0.00000
    194       8.2400      0.00000
    195       8.3939      0.00000
    196       8.5059      0.00000
    197       8.5413      0.00000
    198       8.6684      0.00000
    199       8.8126      0.00000
    200       8.8985      0.00000
    201       8.9013      0.00000
    202       9.0837      0.00000
    203       9.1811      0.00000
    204       9.2045      0.00000
    205       9.2534      0.00000
    206       9.4714      0.00000
    207       9.5541      0.00000
    208       9.6831      0.00000
    209       9.7516      0.00000
    210       9.8042      0.00000
    211       9.8845      0.00000
    212       9.9216      0.00000
    213       9.9915      0.00000
    214      10.0905      0.00000
    215      10.1244      0.00000
    216      10.2178      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0173      2.00000
      2     -21.9931      2.00000
      3     -21.9665      2.00000
      4     -21.9518      2.00000
      5     -21.8804      2.00000
      6     -21.8748      2.00000
      7     -21.8441      2.00000
      8     -21.8357      2.00000
      9     -21.8133      2.00000
     10     -21.8025      2.00000
     11     -21.7857      2.00000
     12     -21.7767      2.00000
     13     -20.0355      2.00000
     14     -20.0334      2.00000
     15     -20.0321      2.00000
     16     -20.0316      2.00000
     17     -19.7779      2.00000
     18     -19.7490      2.00000
     19     -19.6997      2.00000
     20     -19.6822      2.00000
     21     -19.6032      2.00000
     22     -19.6009      2.00000
     23     -19.5473      2.00000
     24     -19.5439      2.00000
     25     -19.5053      2.00000
     26     -19.5010      2.00000
     27     -19.4683      2.00000
     28     -19.4634      2.00000
     29     -14.4660      2.00000
     30     -14.4651      2.00000
     31     -14.4640      2.00000
     32     -14.4631      2.00000
     33      -9.8346      2.00000
     34      -9.8046      2.00000
     35      -9.7532      2.00000
     36      -9.7148      2.00000
     37      -9.6385      2.00000
     38      -9.6257      2.00000
     39      -9.5852      2.00000
     40      -9.5588      2.00000
     41      -9.3851      2.00000
     42      -9.2987      2.00000
     43      -9.2657      2.00000
     44      -9.2202      2.00000
     45      -8.7177      2.00000
     46      -8.7063      2.00000
     47      -8.5842      2.00000
     48      -8.5761      2.00000
     49      -8.4103      2.00000
     50      -8.3605      2.00000
     51      -8.3020      2.00000
     52      -8.2773      2.00000
     53      -8.2099      2.00000
     54      -8.1354      2.00000
     55      -8.1124      2.00000
     56      -7.9863      2.00000
     57      -7.5382      2.00000
     58      -7.5198      2.00000
     59      -7.4931      2.00000
     60      -7.4697      2.00000
     61      -7.3992      2.00000
     62      -7.3755      2.00000
     63      -7.3654      2.00000
     64      -7.3449      2.00000
     65      -7.0969      2.00000
     66      -7.0908      2.00000
     67      -7.0759      2.00000
     68      -7.0471      2.00000
     69      -6.7523      2.00000
     70      -6.6886      2.00000
     71      -6.6766      2.00000
     72      -6.6444      2.00000
     73      -6.5747      2.00000
     74      -6.5539      2.00000
     75      -6.4765      2.00000
     76      -6.4288      2.00000
     77      -6.3210      2.00000
     78      -6.3093      2.00000
     79      -6.2449      2.00000
     80      -6.2016      2.00000
     81      -5.9883      2.00000
     82      -5.9266      2.00000
     83      -5.8119      2.00000
     84      -5.7781      2.00000
     85      -5.6407      2.00000
     86      -5.6083      2.00000
     87      -5.5734      2.00000
     88      -5.5401      2.00000
     89      -5.5041      2.00000
     90      -5.4845      2.00000
     91      -5.4176      2.00000
     92      -5.3656      2.00000
     93      -5.2254      2.00000
     94      -5.1643      2.00000
     95      -5.1197      2.00000
     96      -5.1043      2.00000
     97      -4.8891      2.00000
     98      -4.8300      2.00000
     99      -4.7756      2.00000
    100      -4.7388      2.00000
    101      -4.6976      2.00000
    102      -4.6682      2.00000
    103      -4.6253      2.00000
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    106      -4.5140      2.00000
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    108      -4.4259      2.00000
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    110      -4.2480      2.00000
    111      -4.2396      2.00000
    112      -4.2168      2.00000
    113      -4.1157      2.00000
    114      -4.0400      2.00000
    115      -4.0117      2.00000
    116      -3.8822      2.00000
    117      -3.3348      2.00000
    118      -3.1304      2.00000
    119      -2.9354      2.00000
    120      -2.8804      2.00000
    121      -2.8038      2.00000
    122      -2.7639      2.00000
    123      -2.6213      2.00000
    124      -2.5367      2.00000
    125      -2.4801      2.00000
    126      -2.4242      2.00000
    127      -2.3663      2.00000
    128      -2.3355      2.00000
    129      -2.2983      2.00000
    130      -2.2730      2.00000
    131      -2.2436      2.00000
    132      -2.2131      2.00000
    133      -2.1745      2.00000
    134      -2.1114      2.00000
    135      -2.0770      2.00000
    136      -2.0497      2.00000
    137      -2.0137      2.00000
    138      -1.9902      2.00000
    139      -1.9583      2.00000
    140      -1.9278      2.00000
    141      -1.8609      2.00000
    142      -1.7995      2.00000
    143      -1.7542      2.00000
    144      -1.7384      2.00000
    145      -1.4831      2.00000
    146      -1.4480      2.00000
    147      -1.3474      2.00000
    148      -1.2875      2.00000
    149      -1.2356      2.00000
    150      -1.1674      2.00000
    151      -1.1341      2.00000
    152      -1.1061      2.00000
    153      -0.9554      2.00081
    154      -0.8922      2.01187
    155      -0.8310      2.05729
    156      -0.7749      2.02817
    157       3.5957      0.00000
    158       3.6413      0.00000
    159       3.7014      0.00000
    160       3.7617      0.00000
    161       3.8265      0.00000
    162       3.8766      0.00000
    163       3.9047      0.00000
    164       3.9480      0.00000
    165       4.1302      0.00000
    166       4.2142      0.00000
    167       4.2617      0.00000
    168       4.3305      0.00000
    169       5.0681      0.00000
    170       5.4349      0.00000
    171       5.5036      0.00000
    172       5.7117      0.00000
    173       5.8481      0.00000
    174       5.9895      0.00000
    175       6.0465      0.00000
    176       6.1671      0.00000
    177       6.3464      0.00000
    178       6.3982      0.00000
    179       6.4600      0.00000
    180       6.6042      0.00000
    181       7.0566      0.00000
    182       7.1054      0.00000
    183       7.2681      0.00000
    184       7.3400      0.00000
    185       7.6647      0.00000
    186       7.7633      0.00000
    187       7.8523      0.00000
    188       7.9519      0.00000
    189       8.0362      0.00000
    190       8.0682      0.00000
    191       8.1421      0.00000
    192       8.2213      0.00000
    193       8.3410      0.00000
    194       8.3693      0.00000
    195       8.4286      0.00000
    196       8.4791      0.00000
    197       8.6133      0.00000
    198       8.6658      0.00000
    199       8.8259      0.00000
    200       8.9429      0.00000
    201       9.0524      0.00000
    202       9.1144      0.00000
    203       9.1688      0.00000
    204       9.2756      0.00000
    205       9.3026      0.00000
    206       9.4131      0.00000
    207       9.5097      0.00000
    208       9.5718      0.00000
    209       9.6626      0.00000
    210       9.7466      0.00000
    211       9.8149      0.00000
    212       9.8997      0.00000
    213       9.9879      0.00000
    214      10.0327      0.00000
    215      10.1096      0.00000
    216      10.1497      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0435      2.00000
      2     -22.0045      2.00000
      3     -21.9831      2.00000
      4     -21.9599      2.00000
      5     -21.8577      2.00000
      6     -21.8528      2.00000
      7     -21.8370      2.00000
      8     -21.8306      2.00000
      9     -21.8084      2.00000
     10     -21.8001      2.00000
     11     -21.7822      2.00000
     12     -21.7725      2.00000
     13     -20.0391      2.00000
     14     -20.0344      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8032      2.00000
     18     -19.7599      2.00000
     19     -19.7126      2.00000
     20     -19.6904      2.00000
     21     -19.5783      2.00000
     22     -19.5601      2.00000
     23     -19.5496      2.00000
     24     -19.5411      2.00000
     25     -19.5149      2.00000
     26     -19.4891      2.00000
     27     -19.4729      2.00000
     28     -19.4712      2.00000
     29     -14.4673      2.00000
     30     -14.4660      2.00000
     31     -14.4635      2.00000
     32     -14.4623      2.00000
     33      -9.9199      2.00000
     34      -9.8899      2.00000
     35      -9.8381      2.00000
     36      -9.8090      2.00000
     37      -9.7193      2.00000
     38      -9.6558      2.00000
     39      -9.6423      2.00000
     40      -9.6173      2.00000
     41      -9.2391      2.00000
     42      -9.1821      2.00000
     43      -9.0570      2.00000
     44      -9.0246      2.00000
     45      -8.6121      2.00000
     46      -8.6027      2.00000
     47      -8.5878      2.00000
     48      -8.5780      2.00000
     49      -8.4778      2.00000
     50      -8.4166      2.00000
     51      -8.2994      2.00000
     52      -8.2588      2.00000
     53      -8.2429      2.00000
     54      -8.1899      2.00000
     55      -8.1110      2.00000
     56      -7.9647      2.00000
     57      -7.5912      2.00000
     58      -7.5270      2.00000
     59      -7.4538      2.00000
     60      -7.4190      2.00000
     61      -7.4181      2.00000
     62      -7.3920      2.00000
     63      -7.3863      2.00000
     64      -7.3558      2.00000
     65      -7.1426      2.00000
     66      -7.1292      2.00000
     67      -7.0798      2.00000
     68      -7.0573      2.00000
     69      -6.7843      2.00000
     70      -6.7294      2.00000
     71      -6.6855      2.00000
     72      -6.6359      2.00000
     73      -6.5875      2.00000
     74      -6.5615      2.00000
     75      -6.4217      2.00000
     76      -6.3942      2.00000
     77      -6.3071      2.00000
     78      -6.2461      2.00000
     79      -6.2124      2.00000
     80      -6.1379      2.00000
     81      -5.9830      2.00000
     82      -5.8486      2.00000
     83      -5.8430      2.00000
     84      -5.7267      2.00000
     85      -5.6911      2.00000
     86      -5.6164      2.00000
     87      -5.5831      2.00000
     88      -5.5563      2.00000
     89      -5.5074      2.00000
     90      -5.4913      2.00000
     91      -5.4292      2.00000
     92      -5.4177      2.00000
     93      -5.1950      2.00000
     94      -5.1613      2.00000
     95      -5.1498      2.00000
     96      -5.0743      2.00000
     97      -4.8673      2.00000
     98      -4.8095      2.00000
     99      -4.7854      2.00000
    100      -4.6899      2.00000
    101      -4.6789      2.00000
    102      -4.6275      2.00000
    103      -4.6238      2.00000
    104      -4.5697      2.00000
    105      -4.5651      2.00000
    106      -4.5110      2.00000
    107      -4.4948      2.00000
    108      -4.4378      2.00000
    109      -4.2519      2.00000
    110      -4.2276      2.00000
    111      -4.1596      2.00000
    112      -4.1439      2.00000
    113      -4.1039      2.00000
    114      -4.0458      2.00000
    115      -4.0230      2.00000
    116      -3.9781      2.00000
    117      -3.6303      2.00000
    118      -3.2890      2.00000
    119      -3.2710      2.00000
    120      -3.1075      2.00000
    121      -2.6445      2.00000
    122      -2.6433      2.00000
    123      -2.5937      2.00000
    124      -2.5379      2.00000
    125      -2.4780      2.00000
    126      -2.4330      2.00000
    127      -2.4009      2.00000
    128      -2.3952      2.00000
    129      -2.3104      2.00000
    130      -2.2704      2.00000
    131      -2.2420      2.00000
    132      -2.1997      2.00000
    133      -2.1936      2.00000
    134      -2.1630      2.00000
    135      -2.1450      2.00000
    136      -2.1192      2.00000
    137      -2.0777      2.00000
    138      -2.0128      2.00000
    139      -1.9738      2.00000
    140      -1.8609      2.00000
    141      -1.8532      2.00000
    142      -1.7258      2.00000
    143      -1.6652      2.00000
    144      -1.6578      2.00000
    145      -1.3643      2.00000
    146      -1.2956      2.00000
    147      -1.2859      2.00000
    148      -1.2713      2.00000
    149      -1.1893      2.00000
    150      -1.1787      2.00000
    151      -1.0911      2.00000
    152      -1.0404      2.00001
    153      -0.9924      2.00011
    154      -0.9053      2.00735
    155      -0.8507      2.03938
    156      -0.8218      2.06456
    157       3.6026      0.00000
    158       3.6737      0.00000
    159       3.7492      0.00000
    160       3.8147      0.00000
    161       3.8484      0.00000
    162       3.8717      0.00000
    163       3.9510      0.00000
    164       3.9866      0.00000
    165       4.0912      0.00000
    166       4.1524      0.00000
    167       4.2193      0.00000
    168       4.3329      0.00000
    169       4.8234      0.00000
    170       5.2866      0.00000
    171       5.2947      0.00000
    172       5.6498      0.00000
    173       6.0302      0.00000
    174       6.0909      0.00000
    175       6.2628      0.00000
    176       6.3041      0.00000
    177       6.5860      0.00000
    178       6.6032      0.00000
    179       6.7449      0.00000
    180       6.8533      0.00000
    181       6.9325      0.00000
    182       7.0511      0.00000
    183       7.1401      0.00000
    184       7.2964      0.00000
    185       7.4430      0.00000
    186       7.5845      0.00000
    187       7.6263      0.00000
    188       7.8729      0.00000
    189       7.9658      0.00000
    190       7.9947      0.00000
    191       8.1631      0.00000
    192       8.1972      0.00000
    193       8.3443      0.00000
    194       8.4216      0.00000
    195       8.4638      0.00000
    196       8.5295      0.00000
    197       8.6284      0.00000
    198       8.7017      0.00000
    199       8.7903      0.00000
    200       8.9026      0.00000
    201       9.0019      0.00000
    202       9.1251      0.00000
    203       9.1615      0.00000
    204       9.2231      0.00000
    205       9.2483      0.00000
    206       9.2970      0.00000
    207       9.3243      0.00000
    208       9.5402      0.00000
    209       9.6536      0.00000
    210       9.7172      0.00000
    211       9.9641      0.00000
    212      10.0212      0.00000
    213      10.0673      0.00000
    214      10.0994      0.00000
    215      10.1432      0.00000
    216      10.1588      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0173      2.00000
      2     -21.9933      2.00000
      3     -21.9661      2.00000
      4     -21.9518      2.00000
      5     -21.8795      2.00000
      6     -21.8761      2.00000
      7     -21.8419      2.00000
      8     -21.8374      2.00000
      9     -21.8141      2.00000
     10     -21.8016      2.00000
     11     -21.7859      2.00000
     12     -21.7765      2.00000
     13     -20.0357      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.7777      2.00000
     18     -19.7492      2.00000
     19     -19.6995      2.00000
     20     -19.6824      2.00000
     21     -19.6030      2.00000
     22     -19.6008      2.00000
     23     -19.5470      2.00000
     24     -19.5445      2.00000
     25     -19.5059      2.00000
     26     -19.5005      2.00000
     27     -19.4683      2.00000
     28     -19.4633      2.00000
     29     -14.4661      2.00000
     30     -14.4651      2.00000
     31     -14.4641      2.00000
     32     -14.4631      2.00000
     33      -9.8349      2.00000
     34      -9.8037      2.00000
     35      -9.7543      2.00000
     36      -9.7147      2.00000
     37      -9.6376      2.00000
     38      -9.6262      2.00000
     39      -9.5849      2.00000
     40      -9.5592      2.00000
     41      -9.3847      2.00000
     42      -9.2993      2.00000
     43      -9.2652      2.00000
     44      -9.2202      2.00000
     45      -8.7176      2.00000
     46      -8.7063      2.00000
     47      -8.5844      2.00000
     48      -8.5759      2.00000
     49      -8.4117      2.00000
     50      -8.3591      2.00000
     51      -8.3028      2.00000
     52      -8.2767      2.00000
     53      -8.2096      2.00000
     54      -8.1353      2.00000
     55      -8.1127      2.00000
     56      -7.9863      2.00000
     57      -7.5389      2.00000
     58      -7.5191      2.00000
     59      -7.4931      2.00000
     60      -7.4692      2.00000
     61      -7.4002      2.00000
     62      -7.3767      2.00000
     63      -7.3630      2.00000
     64      -7.3456      2.00000
     65      -7.0969      2.00000
     66      -7.0904      2.00000
     67      -7.0759      2.00000
     68      -7.0474      2.00000
     69      -6.7526      2.00000
     70      -6.6881      2.00000
     71      -6.6785      2.00000
     72      -6.6431      2.00000
     73      -6.5734      2.00000
     74      -6.5545      2.00000
     75      -6.4761      2.00000
     76      -6.4295      2.00000
     77      -6.3232      2.00000
     78      -6.3077      2.00000
     79      -6.2447      2.00000
     80      -6.2015      2.00000
     81      -5.9891      2.00000
     82      -5.9261      2.00000
     83      -5.8111      2.00000
     84      -5.7789      2.00000
     85      -5.6401      2.00000
     86      -5.6086      2.00000
     87      -5.5739      2.00000
     88      -5.5390      2.00000
     89      -5.5033      2.00000
     90      -5.4858      2.00000
     91      -5.4170      2.00000
     92      -5.3654      2.00000
     93      -5.2260      2.00000
     94      -5.1631      2.00000
     95      -5.1210      2.00000
     96      -5.1048      2.00000
     97      -4.8883      2.00000
     98      -4.8293      2.00000
     99      -4.7788      2.00000
    100      -4.7390      2.00000
    101      -4.6946      2.00000
    102      -4.6702      2.00000
    103      -4.6246      2.00000
    104      -4.6118      2.00000
    105      -4.5840      2.00000
    106      -4.5136      2.00000
    107      -4.4627      2.00000
    108      -4.4265      2.00000
    109      -4.2662      2.00000
    110      -4.2494      2.00000
    111      -4.2413      2.00000
    112      -4.2151      2.00000
    113      -4.1145      2.00000
    114      -4.0419      2.00000
    115      -4.0107      2.00000
    116      -3.8825      2.00000
    117      -3.3345      2.00000
    118      -3.1307      2.00000
    119      -2.9349      2.00000
    120      -2.8804      2.00000
    121      -2.8042      2.00000
    122      -2.7638      2.00000
    123      -2.6235      2.00000
    124      -2.5352      2.00000
    125      -2.4788      2.00000
    126      -2.4233      2.00000
    127      -2.3676      2.00000
    128      -2.3344      2.00000
    129      -2.2989      2.00000
    130      -2.2735      2.00000
    131      -2.2437      2.00000
    132      -2.2127      2.00000
    133      -2.1739      2.00000
    134      -2.1137      2.00000
    135      -2.0773      2.00000
    136      -2.0473      2.00000
    137      -2.0120      2.00000
    138      -1.9911      2.00000
    139      -1.9614      2.00000
    140      -1.9284      2.00000
    141      -1.8595      2.00000
    142      -1.8002      2.00000
    143      -1.7537      2.00000
    144      -1.7379      2.00000
    145      -1.4824      2.00000
    146      -1.4486      2.00000
    147      -1.3476      2.00000
    148      -1.2888      2.00000
    149      -1.2331      2.00000
    150      -1.1690      2.00000
    151      -1.1339      2.00000
    152      -1.1045      2.00000
    153      -0.9578      2.00072
    154      -0.8909      2.01241
    155      -0.8311      2.05720
    156      -0.7749      2.02838
    157       3.5957      0.00000
    158       3.6407      0.00000
    159       3.7024      0.00000
    160       3.7621      0.00000
    161       3.8255      0.00000
    162       3.8754      0.00000
    163       3.9059      0.00000
    164       3.9482      0.00000
    165       4.1302      0.00000
    166       4.2143      0.00000
    167       4.2618      0.00000
    168       4.3304      0.00000
    169       5.0677      0.00000
    170       5.4357      0.00000
    171       5.5034      0.00000
    172       5.7120      0.00000
    173       5.8463      0.00000
    174       5.9911      0.00000
    175       6.0480      0.00000
    176       6.1658      0.00000
    177       6.3460      0.00000
    178       6.3973      0.00000
    179       6.4606      0.00000
    180       6.6042      0.00000
    181       7.0553      0.00000
    182       7.1060      0.00000
    183       7.2681      0.00000
    184       7.3409      0.00000
    185       7.6646      0.00000
    186       7.7626      0.00000
    187       7.8535      0.00000
    188       7.9514      0.00000
    189       8.0369      0.00000
    190       8.0700      0.00000
    191       8.1399      0.00000
    192       8.2205      0.00000
    193       8.3414      0.00000
    194       8.3683      0.00000
    195       8.4295      0.00000
    196       8.4791      0.00000
    197       8.6127      0.00000
    198       8.6652      0.00000
    199       8.8270      0.00000
    200       8.9431      0.00000
    201       9.0522      0.00000
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    203       9.1679      0.00000
    204       9.2753      0.00000
    205       9.3045      0.00000
    206       9.4127      0.00000
    207       9.5114      0.00000
    208       9.5738      0.00000
    209       9.6607      0.00000
    210       9.7459      0.00000
    211       9.8153      0.00000
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    213       9.9877      0.00000
    214      10.0321      0.00000
    215      10.1081      0.00000
    216      10.1516      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0390      2.00000
      2     -22.0114      2.00000
      3     -21.9341      2.00000
      4     -21.9291      2.00000
      5     -21.9014      2.00000
      6     -21.8938      2.00000
      7     -21.8321      2.00000
      8     -21.8242      2.00000
      9     -21.8073      2.00000
     10     -21.8003      2.00000
     11     -21.7890      2.00000
     12     -21.7748      2.00000
     13     -20.0367      2.00000
     14     -20.0331      2.00000
     15     -20.0321      2.00000
     16     -20.0314      2.00000
     17     -19.8128      2.00000
     18     -19.7777      2.00000
     19     -19.6556      2.00000
     20     -19.6462      2.00000
     21     -19.6373      2.00000
     22     -19.6324      2.00000
     23     -19.5340      2.00000
     24     -19.5295      2.00000
     25     -19.4986      2.00000
     26     -19.4785      2.00000
     27     -19.4725      2.00000
     28     -19.4704      2.00000
     29     -14.4671      2.00000
     30     -14.4662      2.00000
     31     -14.4632      2.00000
     32     -14.4624      2.00000
     33      -9.8436      2.00000
     34      -9.7938      2.00000
     35      -9.7733      2.00000
     36      -9.7051      2.00000
     37      -9.6743      2.00000
     38      -9.6371      2.00000
     39      -9.5732      2.00000
     40      -9.5265      2.00000
     41      -9.4217      2.00000
     42      -9.2918      2.00000
     43      -9.2450      2.00000
     44      -9.2040      2.00000
     45      -8.7075      2.00000
     46      -8.6964      2.00000
     47      -8.5777      2.00000
     48      -8.5746      2.00000
     49      -8.4447      2.00000
     50      -8.4291      2.00000
     51      -8.2639      2.00000
     52      -8.2583      2.00000
     53      -8.2118      2.00000
     54      -8.1825      2.00000
     55      -8.0540      2.00000
     56      -7.9380      2.00000
     57      -7.5538      2.00000
     58      -7.5178      2.00000
     59      -7.4888      2.00000
     60      -7.4615      2.00000
     61      -7.4234      2.00000
     62      -7.3818      2.00000
     63      -7.3587      2.00000
     64      -7.3432      2.00000
     65      -7.1017      2.00000
     66      -7.0992      2.00000
     67      -7.0727      2.00000
     68      -7.0371      2.00000
     69      -6.7316      2.00000
     70      -6.6747      2.00000
     71      -6.6704      2.00000
     72      -6.6207      2.00000
     73      -6.5950      2.00000
     74      -6.5831      2.00000
     75      -6.4887      2.00000
     76      -6.4870      2.00000
     77      -6.3050      2.00000
     78      -6.3001      2.00000
     79      -6.2250      2.00000
     80      -6.2176      2.00000
     81      -6.0019      2.00000
     82      -5.9213      2.00000
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     84      -5.7511      2.00000
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     93      -5.2144      2.00000
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    116      -4.0022      2.00000
    117      -3.4905      2.00000
    118      -3.2136      2.00000
    119      -3.0646      2.00000
    120      -2.9912      2.00000
    121      -2.6186      2.00000
    122      -2.6118      2.00000
    123      -2.5429      2.00000
    124      -2.5341      2.00000
    125      -2.4469      2.00000
    126      -2.4242      2.00000
    127      -2.4091      2.00000
    128      -2.3047      2.00000
    129      -2.3025      2.00000
    130      -2.2633      2.00000
    131      -2.2507      2.00000
    132      -2.1943      2.00000
    133      -2.1836      2.00000
    134      -2.1635      2.00000
    135      -2.1170      2.00000
    136      -2.1036      2.00000
    137      -2.0201      2.00000
    138      -2.0160      2.00000
    139      -1.9449      2.00000
    140      -1.9200      2.00000
    141      -1.8355      2.00000
    142      -1.8175      2.00000
    143      -1.7737      2.00000
    144      -1.7201      2.00000
    145      -1.4753      2.00000
    146      -1.4471      2.00000
    147      -1.2756      2.00000
    148      -1.2653      2.00000
    149      -1.1814      2.00000
    150      -1.1447      2.00000
    151      -1.0648      2.00000
    152      -1.0291      2.00001
    153      -1.0071      2.00005
    154      -0.8854      2.01492
    155      -0.8639      2.02835
    156      -0.8230      2.06376
    157       3.5485      0.00000
    158       3.5735      0.00000
    159       3.7215      0.00000
    160       3.7603      0.00000
    161       3.8018      0.00000
    162       3.8609      0.00000
    163       3.9235      0.00000
    164       3.9596      0.00000
    165       4.1961      0.00000
    166       4.2068      0.00000
    167       4.2893      0.00000
    168       4.3668      0.00000
    169       4.9105      0.00000
    170       5.3494      0.00000
    171       5.5835      0.00000
    172       5.7682      0.00000
    173       6.0291      0.00000
    174       6.1444      0.00000
    175       6.1567      0.00000
    176       6.3176      0.00000
    177       6.3349      0.00000
    178       6.4115      0.00000
    179       6.5736      0.00000
    180       6.7100      0.00000
    181       6.9487      0.00000
    182       6.9757      0.00000
    183       7.1229      0.00000
    184       7.1970      0.00000
    185       7.6633      0.00000
    186       7.6810      0.00000
    187       7.8121      0.00000
    188       7.9211      0.00000
    189       7.9342      0.00000
    190       8.0568      0.00000
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    192       8.1273      0.00000
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    194       8.2394      0.00000
    195       8.3938      0.00000
    196       8.5059      0.00000
    197       8.5418      0.00000
    198       8.6672      0.00000
    199       8.8128      0.00000
    200       8.8989      0.00000
    201       8.9005      0.00000
    202       9.0840      0.00000
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    204       9.2037      0.00000
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    206       9.4719      0.00000
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    210       9.8049      0.00000
    211       9.8846      0.00000
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    213       9.9913      0.00000
    214      10.0890      0.00000
    215      10.1259      0.00000
    216      10.2167      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9934      2.00000
      3     -21.9661      2.00000
      4     -21.9518      2.00000
      5     -21.8803      2.00000
      6     -21.8748      2.00000
      7     -21.8451      2.00000
      8     -21.8349      2.00000
      9     -21.8129      2.00000
     10     -21.8025      2.00000
     11     -21.7864      2.00000
     12     -21.7762      2.00000
     13     -20.0356      2.00000
     14     -20.0334      2.00000
     15     -20.0322      2.00000
     16     -20.0314      2.00000
     17     -19.7778      2.00000
     18     -19.7489      2.00000
     19     -19.6998      2.00000
     20     -19.6823      2.00000
     21     -19.6031      2.00000
     22     -19.6007      2.00000
     23     -19.5471      2.00000
     24     -19.5443      2.00000
     25     -19.5062      2.00000
     26     -19.5003      2.00000
     27     -19.4683      2.00000
     28     -19.4632      2.00000
     29     -14.4661      2.00000
     30     -14.4651      2.00000
     31     -14.4640      2.00000
     32     -14.4631      2.00000
     33      -9.8335      2.00000
     34      -9.8050      2.00000
     35      -9.7549      2.00000
     36      -9.7146      2.00000
     37      -9.6386      2.00000
     38      -9.6252      2.00000
     39      -9.5849      2.00000
     40      -9.5589      2.00000
     41      -9.3847      2.00000
     42      -9.2986      2.00000
     43      -9.2659      2.00000
     44      -9.2203      2.00000
     45      -8.7179      2.00000
     46      -8.7062      2.00000
     47      -8.5842      2.00000
     48      -8.5760      2.00000
     49      -8.4108      2.00000
     50      -8.3604      2.00000
     51      -8.3016      2.00000
     52      -8.2771      2.00000
     53      -8.2104      2.00000
     54      -8.1340      2.00000
     55      -8.1134      2.00000
     56      -7.9865      2.00000
     57      -7.5383      2.00000
     58      -7.5184      2.00000
     59      -7.4929      2.00000
     60      -7.4707      2.00000
     61      -7.3996      2.00000
     62      -7.3765      2.00000
     63      -7.3639      2.00000
     64      -7.3453      2.00000
     65      -7.0974      2.00000
     66      -7.0908      2.00000
     67      -7.0756      2.00000
     68      -7.0469      2.00000
     69      -6.7527      2.00000
     70      -6.6888      2.00000
     71      -6.6763      2.00000
     72      -6.6454      2.00000
     73      -6.5744      2.00000
     74      -6.5523      2.00000
     75      -6.4763      2.00000
     76      -6.4290      2.00000
     77      -6.3217      2.00000
     78      -6.3090      2.00000
     79      -6.2449      2.00000
     80      -6.2022      2.00000
     81      -5.9883      2.00000
     82      -5.9277      2.00000
     83      -5.8106      2.00000
     84      -5.7775      2.00000
     85      -5.6409      2.00000
     86      -5.6077      2.00000
     87      -5.5744      2.00000
     88      -5.5399      2.00000
     89      -5.5036      2.00000
     90      -5.4848      2.00000
     91      -5.4174      2.00000
     92      -5.3663      2.00000
     93      -5.2226      2.00000
     94      -5.1665      2.00000
     95      -5.1197      2.00000
     96      -5.1055      2.00000
     97      -4.8884      2.00000
     98      -4.8301      2.00000
     99      -4.7741      2.00000
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    110      -4.2474      2.00000
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    150      -1.1690      2.00000
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    153      -0.9555      2.00081
    154      -0.8931      2.01149
    155      -0.8303      2.05789
    156      -0.7748      2.02809
    157       3.5956      0.00000
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    185       7.6652      0.00000
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    187       7.8536      0.00000
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    189       8.0368      0.00000
    190       8.0688      0.00000
    191       8.1399      0.00000
    192       8.2209      0.00000
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    194       8.3700      0.00000
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    203       9.1679      0.00000
    204       9.2757      0.00000
    205       9.3042      0.00000
    206       9.4127      0.00000
    207       9.5091      0.00000
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    209       9.6631      0.00000
    210       9.7468      0.00000
    211       9.8148      0.00000
    212       9.8997      0.00000
    213       9.9863      0.00000
    214      10.0338      0.00000
    215      10.1084      0.00000
    216      10.1511      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9934      2.00000
      3     -21.9662      2.00000
      4     -21.9519      2.00000
      5     -21.8789      2.00000
      6     -21.8765      2.00000
      7     -21.8433      2.00000
      8     -21.8364      2.00000
      9     -21.8133      2.00000
     10     -21.8021      2.00000
     11     -21.7857      2.00000
     12     -21.7768      2.00000
     13     -20.0354      2.00000
     14     -20.0336      2.00000
     15     -20.0321      2.00000
     16     -20.0315      2.00000
     17     -19.7779      2.00000
     18     -19.7488      2.00000
     19     -19.6998      2.00000
     20     -19.6823      2.00000
     21     -19.6030      2.00000
     22     -19.6011      2.00000
     23     -19.5462      2.00000
     24     -19.5447      2.00000
     25     -19.5058      2.00000
     26     -19.5007      2.00000
     27     -19.4682      2.00000
     28     -19.4633      2.00000
     29     -14.4661      2.00000
     30     -14.4651      2.00000
     31     -14.4641      2.00000
     32     -14.4631      2.00000
     33      -9.8337      2.00000
     34      -9.8045      2.00000
     35      -9.7554      2.00000
     36      -9.7145      2.00000
     37      -9.6376      2.00000
     38      -9.6256      2.00000
     39      -9.5849      2.00000
     40      -9.5594      2.00000
     41      -9.3844      2.00000
     42      -9.2991      2.00000
     43      -9.2656      2.00000
     44      -9.2203      2.00000
     45      -8.7178      2.00000
     46      -8.7063      2.00000
     47      -8.5842      2.00000
     48      -8.5760      2.00000
     49      -8.4115      2.00000
     50      -8.3588      2.00000
     51      -8.3030      2.00000
     52      -8.2768      2.00000
     53      -8.2110      2.00000
     54      -8.1331      2.00000
     55      -8.1133      2.00000
     56      -7.9866      2.00000
     57      -7.5386      2.00000
     58      -7.5196      2.00000
     59      -7.4926      2.00000
     60      -7.4694      2.00000
     61      -7.3991      2.00000
     62      -7.3782      2.00000
     63      -7.3632      2.00000
     64      -7.3457      2.00000
     65      -7.0975      2.00000
     66      -7.0904      2.00000
     67      -7.0749      2.00000
     68      -7.0473      2.00000
     69      -6.7528      2.00000
     70      -6.6876      2.00000
     71      -6.6788      2.00000
     72      -6.6434      2.00000
     73      -6.5728      2.00000
     74      -6.5543      2.00000
     75      -6.4760      2.00000
     76      -6.4294      2.00000
     77      -6.3234      2.00000
     78      -6.3083      2.00000
     79      -6.2449      2.00000
     80      -6.2014      2.00000
     81      -5.9887      2.00000
     82      -5.9267      2.00000
     83      -5.8098      2.00000
     84      -5.7788      2.00000
     85      -5.6411      2.00000
     86      -5.6080      2.00000
     87      -5.5748      2.00000
     88      -5.5399      2.00000
     89      -5.5027      2.00000
     90      -5.4857      2.00000
     91      -5.4172      2.00000
     92      -5.3657      2.00000
     93      -5.2241      2.00000
     94      -5.1656      2.00000
     95      -5.1181      2.00000
     96      -5.1066      2.00000
     97      -4.8874      2.00000
     98      -4.8299      2.00000
     99      -4.7764      2.00000
    100      -4.7384      2.00000
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    102      -4.6701      2.00000
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    105      -4.5830      2.00000
    106      -4.5137      2.00000
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    154      -0.8930      2.01154
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    156      -0.7747      2.02777
    157       3.5958      0.00000
    158       3.6407      0.00000
    159       3.7021      0.00000
    160       3.7619      0.00000
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    165       4.1299      0.00000
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    175       6.0472      0.00000
    176       6.1661      0.00000
    177       6.3451      0.00000
    178       6.3958      0.00000
    179       6.4627      0.00000
    180       6.6039      0.00000
    181       7.0550      0.00000
    182       7.1061      0.00000
    183       7.2687      0.00000
    184       7.3409      0.00000
    185       7.6641      0.00000
    186       7.7629      0.00000
    187       7.8537      0.00000
    188       7.9512      0.00000
    189       8.0367      0.00000
    190       8.0699      0.00000
    191       8.1406      0.00000
    192       8.2210      0.00000
    193       8.3411      0.00000
    194       8.3700      0.00000
    195       8.4284      0.00000
    196       8.4781      0.00000
    197       8.6132      0.00000
    198       8.6643      0.00000
    199       8.8271      0.00000
    200       8.9436      0.00000
    201       9.0518      0.00000
    202       9.1143      0.00000
    203       9.1683      0.00000
    204       9.2748      0.00000
    205       9.3049      0.00000
    206       9.4125      0.00000
    207       9.5108      0.00000
    208       9.5725      0.00000
    209       9.6601      0.00000
    210       9.7459      0.00000
    211       9.8149      0.00000
    212       9.9006      0.00000
    213       9.9863      0.00000
    214      10.0330      0.00000
    215      10.1082      0.00000
    216      10.1522      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.841   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.841  19.379  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.624   0.022   0.094
  0.037  -0.046  -0.017  -9.408  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.482
 -0.127   0.162  11.624   0.022   0.094 -14.097  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.914  -0.054
 -0.039   0.049   0.094   0.040  11.482  -0.126  -0.054 -13.906
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.569   3.556   0.000   5.125
 18        1.570   3.562   0.000   5.132
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.571   3.569   0.000   5.140
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.581
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.577
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.655
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.081   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.265  39.663 249.871

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.53: real time    7.53
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.80025 -2965.43203 -3818.97495    -0.79522     1.49792    -0.44384
  Hartree  3196.46583  3661.00162  3275.04658    -0.13021    -0.08732    -0.16446
  E(xc)   -1437.40206 -1435.00316 -1436.87900    -0.00090     0.00159    -0.00047
  Local   -3195.05425 -4499.71606 -3309.52580     0.76718    -0.91900     0.55112
  n-local  -948.36926  -979.41385  -965.26884     0.02278    -0.06582     0.00338
  augment   313.69281   319.29888   317.86402     0.00313    -0.00161     0.00649
  Kinetic  5261.18258  5254.25820  5293.37117     0.06617    -0.19691     0.01826
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.90914     0.18734     0.82693    -0.06707     0.22885    -0.02952
  in kB       1.90619     0.39280     1.73382    -0.14062     0.47982    -0.06190
  external pressure =        1.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.882E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.124E-03 0.361E-03 0.925E-04
   -.100E+03 0.910E+02 -.114E+03   0.884E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.199E-04 0.630E-04 -.450E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.569E-03 -.273E-03 0.249E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.459E-03 -.299E-03 -.707E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.387E-03 -.399E-03 0.414E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.325E-04 -.578E-03 -.656E-03
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.911E+02 0.117E+03   0.392E+02 -.747E+01 -.117E+02   0.923E-04 0.396E-03 -.386E-03
   -.833E+02 -.987E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.744E+01 -.117E+02   0.692E-03 0.200E-03 -.827E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.768E+02 -.145E+03   -.364E+02 0.121E+02 0.194E+02   -.257E-03 -.407E-03 -.103E-02
   0.758E+02 0.890E+02 0.126E+03   -.112E+03 -.770E+02 -.145E+03   0.364E+02 -.120E+02 0.195E+02   -.981E-04 -.116E-03 0.187E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.150E-03 0.335E-04 -.125E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.382E-03 0.223E-05 0.121E-02
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.160E-03 -.284E-03 -.124E-02
   0.641E+02 0.753E+02 0.128E+03   -.471E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.446E-03 -.949E-03 0.156E-02
   -.641E+02 0.753E+02 0.128E+03   0.471E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.338E-03 0.469E-03 -.137E-02
   0.642E+02 -.752E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.169E+02 -.327E+02 0.194E+02   0.506E-04 0.114E-02 0.107E-02
   -.815E+02 -.159E+03 -.574E+01   0.906E+02 0.181E+03 -.273E+02   -.917E+01 -.225E+02 0.332E+02   -.228E-03 0.111E-02 0.202E-03
   0.820E+02 0.160E+03 -.489E+01   -.913E+02 -.183E+03 -.286E+02   0.931E+01 0.228E+02 0.335E+02   0.259E-04 0.550E-03 -.149E-02
   -.820E+02 0.160E+03 -.481E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.639E-03 -.139E-03 0.193E-02
   0.820E+02 -.160E+03 -.486E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.133E-03 -.129E-03 -.145E-02
   0.105E+02 -.162E+03 0.316E+01   -.206E+02 0.187E+03 0.313E+02   0.100E+02 -.248E+02 -.342E+02   0.340E-03 -.769E-03 -.124E-04
   -.996E+01 0.161E+03 0.408E+01   0.198E+02 -.185E+03 0.298E+02   -.984E+01 0.245E+02 -.339E+02   -.225E-03 0.532E-03 -.264E-02
   0.995E+01 0.161E+03 0.416E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.338E+02   0.435E-03 -.567E-03 0.212E-02
   -.995E+01 -.161E+03 0.411E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   0.266E-03 -.234E-03 -.214E-02
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.860E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   -.265E-03 -.831E-05 0.775E-04
   0.587E+02 -.811E+02 0.410E+02   -.631E+02 0.861E+02 -.449E+02   0.439E+01 -.493E+01 0.395E+01   -.317E-03 -.204E-03 -.405E-03
   -.587E+02 -.811E+02 0.410E+02   0.631E+02 0.861E+02 -.450E+02   -.439E+01 -.494E+01 0.395E+01   0.200E-03 -.280E-03 -.161E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.356E-03 -.212E-03 -.457E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   -.162E-04 0.202E-04 -.607E-03
   -.425E+02 -.387E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.301E+01 -.343E+01 -.637E+01   -.116E-04 -.261E-04 0.869E-03
   0.425E+02 -.387E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.301E+01 -.343E+01 -.637E+01   0.153E-03 -.234E-04 -.810E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.306E-03 0.242E-03 0.465E-03
   -.284E+02 0.110E+03 -.112E+01   0.289E+02 -.118E+03 0.394E+00   -.320E+00 0.776E+01 0.160E+00   -.269E-03 0.181E-02 0.278E-02
   0.271E+02 -.110E+03 -.471E+01   -.274E+02 0.118E+03 0.457E+01   0.289E+00 -.777E+01 0.149E+00   -.662E-05 0.548E-03 -.178E-02
   -.271E+02 -.110E+03 -.466E+01   0.274E+02 0.118E+03 0.450E+01   -.289E+00 -.777E+01 0.151E+00   0.436E-03 -.385E-03 0.161E-02
   0.271E+02 0.110E+03 -.469E+01   -.274E+02 -.118E+03 0.455E+01   0.289E+00 0.777E+01 0.151E+00   0.123E-03 -.286E-03 -.146E-02
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.316E+01 0.372E+01 0.292E+01   -.101E-03 -.210E-04 -.104E-03
   0.327E+02 -.361E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.113E-03 -.125E-03 -.387E-04
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.298E-04 -.110E-04 -.160E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.788E-04 -.422E-06 0.229E-06
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.467E+01   0.641E-05 0.641E-04 0.968E-04
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.317E-04 0.129E-03 -.356E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.467E+01   0.344E-04 -.514E-04 -.110E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.448E-04 -.293E-04 -.632E-04
   -.709E+01 0.547E+02 -.448E+00   0.740E+01 -.604E+02 0.329E+00   -.313E+00 0.569E+01 0.146E+00   -.105E-03 0.224E-03 0.603E-03
   0.709E+01 -.548E+02 -.753E+00   -.740E+01 0.604E+02 0.657E+00   0.312E+00 -.569E+01 0.942E-01   0.123E-04 0.543E-04 -.489E-03
   -.709E+01 -.548E+02 -.739E+00   0.740E+01 0.604E+02 0.640E+00   -.312E+00 -.569E+01 0.947E-01   0.109E-03 -.116E-03 0.400E-03
   0.709E+01 0.548E+02 -.748E+00   -.740E+01 -.604E+02 0.651E+00   0.312E+00 0.569E+01 0.944E-01   0.201E-04 -.781E-04 -.419E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.149E-03 0.103E-03 0.413E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.207E-04 0.107E-03 -.346E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.101E-03 -.124E-03 0.593E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.287E-04 -.598E-04 -.356E-03
   0.360E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   0.856E-04 0.782E-04 0.333E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.352E+02   0.728E+00 -.464E+01 0.479E+01   -.747E-04 0.936E-04 -.393E-03
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.858E-04 -.234E-03 0.332E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.352E+02   0.728E+00 0.464E+01 0.479E+01   -.171E-04 -.153E-03 -.414E-03
   -.389E+02 0.801E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.154E-03 0.180E-03 0.491E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.594E-05 0.657E-04 -.478E-03
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.567E-04 -.310E-03 0.531E-03
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.141E-04 -.701E-04 -.412E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.567E-04 0.166E-03 0.527E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.161E-04 0.602E-04 -.403E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.427E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.302E-04 -.261E-03 0.453E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.376E-04 -.597E-04 -.445E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.786E-04 0.874E-04 0.485E-03
   -.157E+02 -.323E+02 -.306E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.135E-04 0.191E-04 -.402E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.118E-03 -.249E-03 0.431E-03
   -.157E+02 0.323E+02 -.306E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.511E-04 -.569E-04 -.437E-03
   -.511E+02 0.346E+00 0.464E+02   0.561E+02 0.114E+00 -.493E+02   -.494E+01 -.466E+00 0.294E+01   0.733E-03 0.621E-03 0.209E-02
   0.511E+02 -.348E+00 0.463E+02   -.560E+02 -.114E+00 -.493E+02   0.495E+01 0.466E+00 0.293E+01   -.120E-03 0.403E-03 -.207E-02
   -.511E+02 -.356E+00 0.464E+02   0.560E+02 -.123E+00 -.494E+02   -.496E+01 0.495E+00 0.296E+01   -.581E-03 -.135E-02 0.245E-02
   0.511E+02 0.347E+00 0.463E+02   -.561E+02 0.114E+00 -.493E+02   0.495E+01 -.466E+00 0.293E+01   -.165E-03 -.406E-03 -.208E-02
   0.140E+03 0.201E+02 0.409E+01   -.168E+03 -.251E+02 -.197E+02   0.275E+02 0.497E+01 0.156E+02   0.571E-03 0.807E-03 0.258E-02
   -.140E+03 -.201E+02 0.401E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.940E-04 0.253E-03 -.208E-02
   0.140E+03 -.201E+02 0.409E+01   -.168E+03 0.251E+02 -.197E+02   0.275E+02 -.499E+01 0.156E+02   -.626E-03 -.110E-02 0.245E-02
   -.140E+03 0.201E+02 0.401E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.223E-03 -.344E-03 -.221E-02
   -.310E+02 0.550E+01 -.143E+01   0.303E+02 -.560E+01 0.141E+01   0.633E+00 0.107E+00 0.325E-01   -.406E-03 0.242E-02 0.631E-03
   0.311E+02 -.551E+01 -.136E+01   -.305E+02 0.561E+01 0.136E+01   -.622E+00 -.111E+00 0.241E-01   -.365E-03 0.182E-02 0.239E-02
   -.310E+02 -.554E+01 -.112E+01   0.304E+02 0.569E+01 0.998E+00   0.642E+00 -.143E+00 0.117E+00   0.995E-03 -.985E-03 -.784E-03
   0.310E+02 0.555E+01 -.112E+01   -.303E+02 -.569E+01 0.999E+00   -.644E+00 0.144E+00 0.114E+00   0.523E-03 -.187E-02 0.868E-03
 -----------------------------------------------------------------------------------------------
   -.309E+00 -.383E-01 -.862E+02   -.203E-12 -.312E-12 0.181E-12   0.305E+00 0.374E-01 0.860E+02   0.388E-02 0.609E-03 -.290E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.012987     -0.004420      0.000886
      5.85174      4.41008      7.77832         0.004584     -0.002111     -0.000749
      7.23227      0.58482      2.05292        -0.006713     -0.001929      0.003260
      1.49040      7.06570      7.77832         0.009508     -0.001882      0.001696
      1.17849      1.78907      2.03720        -0.005399      0.005060      0.003113
      7.54419      5.86146      7.76259        -0.002663     -0.006549      0.001510
      5.53982      2.03619      2.03720         0.000191     -0.010439      0.002804
      3.18285      5.61433      7.76259         0.005400      0.003967     -0.000975
      3.88750      5.58035      0.47905        -0.004860      0.003707     -0.004270
      4.83517      2.07017      6.20445        -0.001717      0.002678     -0.001344
      8.24884      5.89543      0.47905         0.002591     -0.000494     -0.003361
      0.47384      1.75509      6.20445         0.004888      0.003318     -0.000707
      2.19921      7.04183      0.44383         0.001443      0.002550     -0.002630
      6.52346      0.60869      6.16923        -0.005397      0.001789      0.000860
      6.56055      4.43396      0.44383         0.006143      0.000808     -0.003745
      2.16213      3.21657      6.16923         0.002445      0.004231     -0.003759
      4.95944      4.93485      3.06032        -0.042417     -0.113736      0.229127
      3.76324      2.71567      8.78572        -0.002290      0.004041     -0.009941
      0.59810      6.54093      3.06032         0.002106      0.004983     -0.004434
      8.12457      1.10959      8.78572        -0.002120     -0.004205     -0.006946
      4.40000      4.87738      5.22096        -0.062866      0.113877      0.270097
      4.32268      2.77314     10.94636        -0.000817      0.006714     -0.000819
      0.03866      6.59841      5.22096        -0.000131      0.005831      0.004380
      8.68401      1.05212     10.94636        -0.000020     -0.006425      0.000744
      2.37244      2.12406      1.73943         0.018396     -0.013639     -0.014989
      6.35023      5.52646      7.46483        -0.007511      0.016524     -0.011173
      6.73378      1.70120      1.73943         0.012262      0.018997     -0.014275
      1.98889      5.94933      7.46483        -0.017499     -0.012057     -0.012696
      2.81168      6.04831      0.95156        -0.002320     -0.011584      0.015494
      5.91099      1.60222      6.67695         0.008860      0.005039      0.013064
      7.17302      5.42748      0.95156        -0.010186      0.007156      0.016836
      1.54966      2.22304      6.67695         0.001623     -0.010942      0.012935
      4.70718      4.30298      4.14399         0.108257      0.004689     -0.559987
      4.01549      3.34754      9.86189         0.002034     -0.014428      0.009935
      0.34584      7.17281      4.13649        -0.000786     -0.014718      0.003134
      8.37683      0.47772      9.86189         0.001033      0.014491      0.006384
      2.98832      1.39735      1.17067        -0.001082      0.001954      0.001013
      5.73435      6.25318      6.89606         0.001299     -0.000602      0.001282
      7.34966      2.42791      1.17067        -0.001178     -0.002110      0.001018
      1.37301      5.22261      6.89606         0.000663      0.002059      0.001036
      2.37727      5.57205      1.85315         0.001357      0.000923     -0.000788
      6.34540      2.07847      7.57855        -0.000079     -0.001084     -0.000571
      6.73861      5.90374      1.85315        -0.001321     -0.002857      0.000032
      1.98406      1.74679      7.57855        -0.000120      0.001381     -0.000572
      4.76269      3.19589      4.11436         0.002994      0.005113      0.029920
      3.95998      4.45464      9.83976         0.000172     -0.000905     -0.001113
      0.40136      0.62937      4.11436        -0.000283     -0.000937     -0.001289
      8.32132      7.02115      9.83976         0.000195      0.000956     -0.001111
      0.71609      4.85159      3.46300        -0.000937      0.002627      0.000844
      8.00658      2.79893      9.18840         0.000839     -0.002397      0.001548
      5.07743      6.62420      3.46300        -0.001134     -0.021308     -0.007251
      3.64524      1.02633      9.18840         0.000704      0.002106      0.001654
      0.74117      3.15247      3.13074        -0.002698      0.007441      0.007364
      7.98150      4.49805      8.85614         0.003078     -0.007927      0.008436
      5.10251      0.67279      3.13074        -0.002982     -0.007394      0.008003
      3.62016      6.97773      8.85614         0.002842      0.008247      0.008638
      1.38574      3.72703      4.60455        -0.004105      0.002299     -0.008048
      7.33694      3.92350     10.32994         0.002150     -0.002333     -0.005703
      5.74708      0.09823      4.60455        -0.003779     -0.001573     -0.008393
      2.97560      7.55229     10.32994         0.002414      0.002543     -0.006385
      7.95018      4.68042      4.99747         0.004119     -0.003701     -0.002207
      0.77249      2.97011     10.72287        -0.003662      0.003876     -0.001530
      3.58884      6.79537      4.99747         0.000625      0.011466     -0.003313
      5.13383      0.85515     10.72287        -0.003775     -0.003889     -0.001480
      8.13240      3.03149      5.17369        -0.000118      0.006987     -0.003968
      0.59027      4.61903     10.89909         0.000549     -0.006448     -0.003551
      3.77106      0.79377      5.17369        -0.001266     -0.007310     -0.003185
      4.95161      6.85675     10.89909         0.000461      0.006391     -0.003375
      0.63090      3.88174      3.88237         0.009109     -0.005221     -0.000819
      8.09177      3.76879      9.60776        -0.008951      0.005231     -0.002086
      4.99224      7.59405      3.88237         0.010125      0.014546      0.001794
      3.73043      0.05648      9.60776        -0.009237     -0.005304     -0.001653
      8.04581      3.79255      4.47702        -0.010159     -0.004971      0.004715
      0.67686      3.85797     10.20242         0.010500      0.004089      0.003078
      3.68447      0.03271      4.47702        -0.008336      0.000442      0.005704
      5.03820      7.61781     10.20242         0.010983     -0.004139      0.002562
      4.72373      3.82033      1.26521         0.002679      0.010606      0.021460
      3.99894      3.83020      6.99060        -0.006148     -0.009680      0.022195
      0.36239      0.00493      1.26521         0.000540     -0.001161     -0.001791
      8.36028      7.64559      6.99060        -0.000112      0.001077     -0.001573
 -----------------------------------------------------------------------------------
    total drift:                               -0.000214     -0.000350     -0.157290


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.61982523 eV

  energy  without entropy=     -482.63704655  energy(sigma->0) =     -482.62556567

 d Force = 0.2187755E-04[-0.416E-02, 0.421E-02]  d Energy = 0.3058189E-04-0.870E-05
 d Force =-0.8661034E+00[-0.882E+00,-0.850E+00]  d Ewald  =-0.8660294E+00-0.740E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  33/ 66
  Displacement:        1/  2
  Total:              65/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.01: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   45.95: real time   46.06


----------------------------------------- Iteration   67(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.91: real time    4.91
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.00: real time    5.01

 eigenvalue-minimisations  :  4056
 total energy-change (2. order) :-0.3358975E-03  (-0.3616498E-01)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5866820 magnetization 

 Broyden mixing:
  rms(total) = 0.21387E-01    rms(broyden)= 0.21333E-01
  rms(prec ) = 0.25358E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05653783
  -Hartree energ DENC   =    -10132.60896610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33686000
  PAW double counting   =     28142.37745265   -28903.51780361
  entropy T*S    EENTRO =         0.01725281
  eigenvalues    EBANDS =     -2544.55761729
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62016089 eV

  energy without entropy =     -482.63741370  energy(sigma->0) =     -482.62591182


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   67(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.62: real time    5.63
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.71: real time    5.72

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) : 0.7232791E-04  (-0.7203191E-03)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5866822 magnetization 

 Broyden mixing:
  rms(total) = 0.13945E-01    rms(broyden)= 0.13941E-01
  rms(prec ) = 0.15856E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4020
  1.4020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05653783
  -Hartree energ DENC   =    -10132.58423335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33539649
  PAW double counting   =     28142.26307915   -28903.40281368
  entropy T*S    EENTRO =         0.01725424
  eigenvalues    EBANDS =     -2544.58143205
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62008856 eV

  energy without entropy =     -482.63734280  energy(sigma->0) =     -482.62583997


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   67(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.91: real time    5.91
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.99: real time    6.00

 eigenvalue-minimisations  :  5160
 total energy-change (2. order) : 0.2560888E-03  (-0.4583734E-04)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5867985 magnetization 

 Broyden mixing:
  rms(total) = 0.60838E-02    rms(broyden)= 0.60824E-02
  rms(prec ) = 0.71607E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6295
  0.8740  2.3849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05653783
  -Hartree energ DENC   =    -10132.56352904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33416597
  PAW double counting   =     28141.97418045   -28903.11436562
  entropy T*S    EENTRO =         0.01725658
  eigenvalues    EBANDS =     -2544.60020145
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61983247 eV

  energy without entropy =     -482.63708905  energy(sigma->0) =     -482.62558467


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   67(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.48: real time    5.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.56: real time    5.57

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) : 0.5209089E-04  (-0.2762918E-04)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5867792 magnetization 

 Broyden mixing:
  rms(total) = 0.19143E-02    rms(broyden)= 0.19120E-02
  rms(prec ) = 0.23474E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3721
  2.3114  0.9024  0.9024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05653783
  -Hartree energ DENC   =    -10132.55780709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33399406
  PAW double counting   =     28141.73093442   -28902.87144167
  entropy T*S    EENTRO =         0.01725380
  eigenvalues    EBANDS =     -2544.60537455
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61978038 eV

  energy without entropy =     -482.63703418  energy(sigma->0) =     -482.62553165


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   67(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.41: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.49: real time    5.50

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.1639210E-05  (-0.5271200E-05)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5867640 magnetization 

 Broyden mixing:
  rms(total) = 0.10827E-02    rms(broyden)= 0.10814E-02
  rms(prec ) = 0.12811E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2689
  2.2705  1.0995  0.8527  0.8527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05653783
  -Hartree energ DENC   =    -10132.55693658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33397810
  PAW double counting   =     28141.72112104   -28902.86194921
  entropy T*S    EENTRO =         0.01725210
  eigenvalues    EBANDS =     -2544.60590484
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61977874 eV

  energy without entropy =     -482.63703084  energy(sigma->0) =     -482.62552944


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   67(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.62: real time    5.62
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.66: real time    5.67

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) :-0.5224115E-06  (-0.8361090E-06)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5867640 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05653783
  -Hartree energ DENC   =    -10132.55577533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33395079
  PAW double counting   =     28141.70177454   -28902.84222026
  entropy T*S    EENTRO =         0.01725170
  eigenvalues    EBANDS =     -2544.60742135
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.61977926 eV

  energy without entropy =     -482.63703096  energy(sigma->0) =     -482.62552983


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8722
   2-  1s   -505.8655
   3-  1s   -505.8702
   4-  1s   -505.8686
   5-  1s   -506.0277
   6-  1s   -506.0252
   7-  1s   -506.0295
   8-  1s   -506.0247
   9-  1s   -506.0350
  10-  1s   -506.0295
  11-  1s   -506.0336
  12-  1s   -506.0315
  13-  1s   -506.1483
  14-  1s   -506.1460
  15-  1s   -506.1501
  16-  1s   -506.1441
  17-  1s   -506.0085
  18-  1s   -505.9739
  19-  1s   -505.9747
  20-  1s   -505.9742
  21-  1s   -505.8805
  22-  1s   -505.9173
  23-  1s   -505.9160
  24-  1s   -505.9165
  25-  1s   -267.2598
  26-  1s   -267.2533
  27-  1s   -267.2594
  28-  1s   -267.2553
  29-  1s   -267.3771
  30-  1s   -267.3720
  31-  1s   -267.3781
  32-  1s   -267.3719
  33-  1s   -267.2745
  34-  1s   -267.2754
  35-  1s   -267.2752
  36-  1s   -267.2752
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3142
  70-  1s   -378.3144
  71-  1s   -378.3188
  72-  1s   -378.3144
  73-  1s   -376.6147
  74-  1s   -376.6142
  75-  1s   -376.6108
  76-  1s   -376.6146
  77-  1s  -9518.5508  2s  -1151.9948  2p   -997.6451  3s   -123.5799  3p    -77.7773
     
  78-  1s  -9518.5356  2s  -1151.9796  2p   -997.6299  3s   -123.5633  3p    -77.7606
     
  79-  1s  -9518.5417  2s  -1151.9857  2p   -997.6360  3s   -123.5707  3p    -77.7681
     
  80-  1s  -9518.5452  2s  -1151.9892  2p   -997.6395  3s   -123.5729  3p    -77.7703
     

 E-fermi :  -0.6833     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0701      2.00000
      2     -22.0262      2.00000
      3     -21.9433      2.00000
      4     -21.9389      2.00000
      5     -21.8702      2.00000
      6     -21.8664      2.00000
      7     -21.8363      2.00000
      8     -21.8243      2.00000
      9     -21.8092      2.00000
     10     -21.7905      2.00000
     11     -21.7836      2.00000
     12     -21.7680      2.00000
     13     -20.0413      2.00000
     14     -20.0344      2.00000
     15     -20.0317      2.00000
     16     -20.0310      2.00000
     17     -19.8460      2.00000
     18     -19.7953      2.00000
     19     -19.6595      2.00000
     20     -19.6536      2.00000
     21     -19.5994      2.00000
     22     -19.5807      2.00000
     23     -19.5550      2.00000
     24     -19.5410      2.00000
     25     -19.5169      2.00000
     26     -19.4685      2.00000
     27     -19.4672      2.00000
     28     -19.4637      2.00000
     29     -14.4695      2.00000
     30     -14.4684      2.00000
     31     -14.4618      2.00000
     32     -14.4610      2.00000
     33      -9.9382      2.00000
     34      -9.8840      2.00000
     35      -9.8644      2.00000
     36      -9.8062      2.00000
     37      -9.7415      2.00000
     38      -9.6715      2.00000
     39      -9.5974      2.00000
     40      -9.5916      2.00000
     41      -9.2703      2.00000
     42      -9.1523      2.00000
     43      -9.1300      2.00000
     44      -9.0396      2.00000
     45      -8.5986      2.00000
     46      -8.5970      2.00000
     47      -8.5919      2.00000
     48      -8.5709      2.00000
     49      -8.5247      2.00000
     50      -8.5201      2.00000
     51      -8.2623      2.00000
     52      -8.2457      2.00000
     53      -8.2324      2.00000
     54      -8.2252      2.00000
     55      -7.8146      2.00000
     56      -7.6451      2.00000
     57      -7.6288      2.00000
     58      -7.6091      2.00000
     59      -7.5377      2.00000
     60      -7.4427      2.00000
     61      -7.4295      2.00000
     62      -7.4198      2.00000
     63      -7.3511      2.00000
     64      -7.3353      2.00000
     65      -7.1529      2.00000
     66      -7.1369      2.00000
     67      -7.1294      2.00000
     68      -7.0489      2.00000
     69      -6.8061      2.00000
     70      -6.7702      2.00000
     71      -6.7393      2.00000
     72      -6.7294      2.00000
     73      -6.6531      2.00000
     74      -6.5505      2.00000
     75      -6.4869      2.00000
     76      -6.3987      2.00000
     77      -6.2660      2.00000
     78      -6.2070      2.00000
     79      -6.1106      2.00000
     80      -6.0830      2.00000
     81      -6.0538      2.00000
     82      -5.9081      2.00000
     83      -5.7578      2.00000
     84      -5.7152      2.00000
     85      -5.6811      2.00000
     86      -5.5971      2.00000
     87      -5.5756      2.00000
     88      -5.5556      2.00000
     89      -5.4960      2.00000
     90      -5.4483      2.00000
     91      -5.4172      2.00000
     92      -5.4023      2.00000
     93      -5.3027      2.00000
     94      -5.2334      2.00000
     95      -5.1422      2.00000
     96      -5.0662      2.00000
     97      -4.9863      2.00000
     98      -4.9592      2.00000
     99      -4.8250      2.00000
    100      -4.7698      2.00000
    101      -4.7548      2.00000
    102      -4.6334      2.00000
    103      -4.5855      2.00000
    104      -4.5691      2.00000
    105      -4.5184      2.00000
    106      -4.4818      2.00000
    107      -4.4398      2.00000
    108      -4.4189      2.00000
    109      -4.2613      2.00000
    110      -4.2429      2.00000
    111      -4.2036      2.00000
    112      -4.1352      2.00000
    113      -4.0993      2.00000
    114      -3.8954      2.00000
    115      -3.7732      2.00000
    116      -3.7668      2.00000
    117      -3.7465      2.00000
    118      -3.3494      2.00000
    119      -2.9828      2.00000
    120      -2.8449      2.00000
    121      -2.8105      2.00000
    122      -2.7214      2.00000
    123      -2.6715      2.00000
    124      -2.6615      2.00000
    125      -2.5905      2.00000
    126      -2.5035      2.00000
    127      -2.4774      2.00000
    128      -2.4444      2.00000
    129      -2.3607      2.00000
    130      -2.3113      2.00000
    131      -2.2935      2.00000
    132      -2.2876      2.00000
    133      -2.2021      2.00000
    134      -2.1682      2.00000
    135      -2.1076      2.00000
    136      -2.0880      2.00000
    137      -2.0769      2.00000
    138      -2.0552      2.00000
    139      -1.8730      2.00000
    140      -1.8653      2.00000
    141      -1.8278      2.00000
    142      -1.6535      2.00000
    143      -1.6416      2.00000
    144      -1.6306      2.00000
    145      -1.3517      2.00000
    146      -1.3068      2.00000
    147      -1.3049      2.00000
    148      -1.2443      2.00000
    149      -1.2396      2.00000
    150      -1.2143      2.00000
    151      -1.1636      2.00000
    152      -1.0571      2.00000
    153      -1.0275      2.00001
    154      -0.8151      2.06852
    155      -0.7471      1.87307
    156      -0.6972      1.23358
    157       3.5923      0.00000
    158       3.6312      0.00000
    159       3.6912      0.00000
    160       3.7627      0.00000
    161       3.7826      0.00000
    162       3.8887      0.00000
    163       4.0240      0.00000
    164       4.0731      0.00000
    165       4.1129      0.00000
    166       4.1263      0.00000
    167       4.2122      0.00000
    168       4.3923      0.00000
    169       4.6191      0.00000
    170       5.1042      0.00000
    171       5.7016      0.00000
    172       5.8611      0.00000
    173       6.0742      0.00000
    174       6.1391      0.00000
    175       6.3192      0.00000
    176       6.3988      0.00000
    177       6.5797      0.00000
    178       6.5967      0.00000
    179       6.7146      0.00000
    180       6.7674      0.00000
    181       6.8680      0.00000
    182       7.1125      0.00000
    183       7.1318      0.00000
    184       7.4110      0.00000
    185       7.4691      0.00000
    186       7.6082      0.00000
    187       7.7298      0.00000
    188       7.7436      0.00000
    189       7.8674      0.00000
    190       7.9204      0.00000
    191       8.0116      0.00000
    192       8.2311      0.00000
    193       8.2331      0.00000
    194       8.2647      0.00000
    195       8.3182      0.00000
    196       8.4379      0.00000
    197       8.5594      0.00000
    198       8.7078      0.00000
    199       8.7357      0.00000
    200       8.7648      0.00000
    201       8.9244      0.00000
    202       9.0856      0.00000
    203       9.2599      0.00000
    204       9.2762      0.00000
    205       9.2803      0.00000
    206       9.3786      0.00000
    207       9.4433      0.00000
    208       9.5959      0.00000
    209       9.7429      0.00000
    210       9.7481      0.00000
    211       9.7584      0.00000
    212       9.9041      0.00000
    213       9.9950      0.00000
    214      10.1728      0.00000
    215      10.1781      0.00000
    216      10.1919      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0439      2.00000
      2     -22.0050      2.00000
      3     -21.9835      2.00000
      4     -21.9605      2.00000
      5     -21.8578      2.00000
      6     -21.8529      2.00000
      7     -21.8366      2.00000
      8     -21.8308      2.00000
      9     -21.8076      2.00000
     10     -21.7996      2.00000
     11     -21.7819      2.00000
     12     -21.7722      2.00000
     13     -20.0386      2.00000
     14     -20.0340      2.00000
     15     -20.0334      2.00000
     16     -20.0317      2.00000
     17     -19.8039      2.00000
     18     -19.7604      2.00000
     19     -19.7131      2.00000
     20     -19.6910      2.00000
     21     -19.5782      2.00000
     22     -19.5601      2.00000
     23     -19.5493      2.00000
     24     -19.5405      2.00000
     25     -19.5143      2.00000
     26     -19.4888      2.00000
     27     -19.4728      2.00000
     28     -19.4705      2.00000
     29     -14.4675      2.00000
     30     -14.4663      2.00000
     31     -14.4636      2.00000
     32     -14.4626      2.00000
     33      -9.9221      2.00000
     34      -9.8919      2.00000
     35      -9.8393      2.00000
     36      -9.8105      2.00000
     37      -9.7192      2.00000
     38      -9.6571      2.00000
     39      -9.6425      2.00000
     40      -9.6186      2.00000
     41      -9.2391      2.00000
     42      -9.1817      2.00000
     43      -9.0569      2.00000
     44      -9.0251      2.00000
     45      -8.6125      2.00000
     46      -8.6030      2.00000
     47      -8.5884      2.00000
     48      -8.5783      2.00000
     49      -8.4781      2.00000
     50      -8.4168      2.00000
     51      -8.3004      2.00000
     52      -8.2595      2.00000
     53      -8.2440      2.00000
     54      -8.1909      2.00000
     55      -8.1110      2.00000
     56      -7.9651      2.00000
     57      -7.5917      2.00000
     58      -7.5270      2.00000
     59      -7.4521      2.00000
     60      -7.4184      2.00000
     61      -7.4174      2.00000
     62      -7.3907      2.00000
     63      -7.3862      2.00000
     64      -7.3545      2.00000
     65      -7.1432      2.00000
     66      -7.1297      2.00000
     67      -7.0798      2.00000
     68      -7.0576      2.00000
     69      -6.7842      2.00000
     70      -6.7290      2.00000
     71      -6.6852      2.00000
     72      -6.6358      2.00000
     73      -6.5897      2.00000
     74      -6.5641      2.00000
     75      -6.4233      2.00000
     76      -6.3950      2.00000
     77      -6.3078      2.00000
     78      -6.2470      2.00000
     79      -6.2127      2.00000
     80      -6.1389      2.00000
     81      -5.9828      2.00000
     82      -5.8494      2.00000
     83      -5.8427      2.00000
     84      -5.7271      2.00000
     85      -5.6894      2.00000
     86      -5.6153      2.00000
     87      -5.5821      2.00000
     88      -5.5563      2.00000
     89      -5.5088      2.00000
     90      -5.4917      2.00000
     91      -5.4288      2.00000
     92      -5.4170      2.00000
     93      -5.1947      2.00000
     94      -5.1611      2.00000
     95      -5.1482      2.00000
     96      -5.0744      2.00000
     97      -4.8669      2.00000
     98      -4.8093      2.00000
     99      -4.7858      2.00000
    100      -4.6901      2.00000
    101      -4.6791      2.00000
    102      -4.6274      2.00000
    103      -4.6237      2.00000
    104      -4.5696      2.00000
    105      -4.5649      2.00000
    106      -4.5112      2.00000
    107      -4.4944      2.00000
    108      -4.4379      2.00000
    109      -4.2519      2.00000
    110      -4.2280      2.00000
    111      -4.1589      2.00000
    112      -4.1437      2.00000
    113      -4.1039      2.00000
    114      -4.0460      2.00000
    115      -4.0232      2.00000
    116      -3.9773      2.00000
    117      -3.6306      2.00000
    118      -3.2883      2.00000
    119      -3.2716      2.00000
    120      -3.1075      2.00000
    121      -2.6433      2.00000
    122      -2.6427      2.00000
    123      -2.5925      2.00000
    124      -2.5377      2.00000
    125      -2.4781      2.00000
    126      -2.4312      2.00000
    127      -2.4010      2.00000
    128      -2.3948      2.00000
    129      -2.3083      2.00000
    130      -2.2705      2.00000
    131      -2.2407      2.00000
    132      -2.1989      2.00000
    133      -2.1948      2.00000
    134      -2.1644      2.00000
    135      -2.1452      2.00000
    136      -2.1198      2.00000
    137      -2.0774      2.00000
    138      -2.0134      2.00000
    139      -1.9767      2.00000
    140      -1.8623      2.00000
    141      -1.8549      2.00000
    142      -1.7260      2.00000
    143      -1.6660      2.00000
    144      -1.6594      2.00000
    145      -1.3643      2.00000
    146      -1.2934      2.00000
    147      -1.2860      2.00000
    148      -1.2697      2.00000
    149      -1.1887      2.00000
    150      -1.1794      2.00000
    151      -1.0917      2.00000
    152      -1.0397      2.00001
    153      -0.9924      2.00011
    154      -0.9055      2.00731
    155      -0.8499      2.04012
    156      -0.8218      2.06459
    157       3.6022      0.00000
    158       3.6731      0.00000
    159       3.7484      0.00000
    160       3.8143      0.00000
    161       3.8485      0.00000
    162       3.8711      0.00000
    163       3.9505      0.00000
    164       3.9860      0.00000
    165       4.0919      0.00000
    166       4.1533      0.00000
    167       4.2200      0.00000
    168       4.3340      0.00000
    169       4.8232      0.00000
    170       5.2866      0.00000
    171       5.2949      0.00000
    172       5.6496      0.00000
    173       6.0297      0.00000
    174       6.0908      0.00000
    175       6.2623      0.00000
    176       6.3034      0.00000
    177       6.5862      0.00000
    178       6.6032      0.00000
    179       6.7454      0.00000
    180       6.8542      0.00000
    181       6.9330      0.00000
    182       7.0512      0.00000
    183       7.1399      0.00000
    184       7.2967      0.00000
    185       7.4426      0.00000
    186       7.5839      0.00000
    187       7.6260      0.00000
    188       7.8730      0.00000
    189       7.9655      0.00000
    190       7.9952      0.00000
    191       8.1624      0.00000
    192       8.1976      0.00000
    193       8.3452      0.00000
    194       8.4221      0.00000
    195       8.4634      0.00000
    196       8.5292      0.00000
    197       8.6294      0.00000
    198       8.7024      0.00000
    199       8.7904      0.00000
    200       8.9022      0.00000
    201       9.0021      0.00000
    202       9.1245      0.00000
    203       9.1596      0.00000
    204       9.2240      0.00000
    205       9.2469      0.00000
    206       9.2963      0.00000
    207       9.3239      0.00000
    208       9.5387      0.00000
    209       9.6535      0.00000
    210       9.7172      0.00000
    211       9.9610      0.00000
    212      10.0212      0.00000
    213      10.0662      0.00000
    214      10.0997      0.00000
    215      10.1419      0.00000
    216      10.1585      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0396      2.00000
      2     -22.0120      2.00000
      3     -21.9344      2.00000
      4     -21.9302      2.00000
      5     -21.9014      2.00000
      6     -21.8931      2.00000
      7     -21.8299      2.00000
      8     -21.8254      2.00000
      9     -21.8080      2.00000
     10     -21.7993      2.00000
     11     -21.7887      2.00000
     12     -21.7744      2.00000
     13     -20.0364      2.00000
     14     -20.0329      2.00000
     15     -20.0319      2.00000
     16     -20.0317      2.00000
     17     -19.8132      2.00000
     18     -19.7785      2.00000
     19     -19.6549      2.00000
     20     -19.6465      2.00000
     21     -19.6370      2.00000
     22     -19.6326      2.00000
     23     -19.5328      2.00000
     24     -19.5306      2.00000
     25     -19.4973      2.00000
     26     -19.4786      2.00000
     27     -19.4726      2.00000
     28     -19.4700      2.00000
     29     -14.4672      2.00000
     30     -14.4666      2.00000
     31     -14.4632      2.00000
     32     -14.4628      2.00000
     33      -9.8459      2.00000
     34      -9.7959      2.00000
     35      -9.7750      2.00000
     36      -9.7066      2.00000
     37      -9.6742      2.00000
     38      -9.6384      2.00000
     39      -9.5740      2.00000
     40      -9.5264      2.00000
     41      -9.4223      2.00000
     42      -9.2929      2.00000
     43      -9.2446      2.00000
     44      -9.2043      2.00000
     45      -8.7076      2.00000
     46      -8.6967      2.00000
     47      -8.5783      2.00000
     48      -8.5751      2.00000
     49      -8.4448      2.00000
     50      -8.4294      2.00000
     51      -8.2642      2.00000
     52      -8.2585      2.00000
     53      -8.2126      2.00000
     54      -8.1836      2.00000
     55      -8.0540      2.00000
     56      -7.9385      2.00000
     57      -7.5543      2.00000
     58      -7.5182      2.00000
     59      -7.4892      2.00000
     60      -7.4621      2.00000
     61      -7.4212      2.00000
     62      -7.3792      2.00000
     63      -7.3582      2.00000
     64      -7.3422      2.00000
     65      -7.1023      2.00000
     66      -7.0995      2.00000
     67      -7.0730      2.00000
     68      -7.0376      2.00000
     69      -6.7317      2.00000
     70      -6.6752      2.00000
     71      -6.6716      2.00000
     72      -6.6220      2.00000
     73      -6.5949      2.00000
     74      -6.5841      2.00000
     75      -6.4902      2.00000
     76      -6.4874      2.00000
     77      -6.3054      2.00000
     78      -6.3008      2.00000
     79      -6.2256      2.00000
     80      -6.2182      2.00000
     81      -6.0021      2.00000
     82      -5.9209      2.00000
     83      -5.7774      2.00000
     84      -5.7511      2.00000
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     86      -5.5930      2.00000
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     88      -5.5466      2.00000
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     90      -5.4603      2.00000
     91      -5.4114      2.00000
     92      -5.3729      2.00000
     93      -5.2130      2.00000
     94      -5.1948      2.00000
     95      -5.0993      2.00000
     96      -5.0973      2.00000
     97      -4.8530      2.00000
     98      -4.8298      2.00000
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    110      -4.2406      2.00000
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    112      -4.2019      2.00000
    113      -4.1606      2.00000
    114      -4.0617      2.00000
    115      -4.0572      2.00000
    116      -4.0022      2.00000
    117      -3.4906      2.00000
    118      -3.2127      2.00000
    119      -3.0645      2.00000
    120      -2.9908      2.00000
    121      -2.6179      2.00000
    122      -2.6134      2.00000
    123      -2.5436      2.00000
    124      -2.5341      2.00000
    125      -2.4457      2.00000
    126      -2.4219      2.00000
    127      -2.4082      2.00000
    128      -2.3033      2.00000
    129      -2.3015      2.00000
    130      -2.2618      2.00000
    131      -2.2482      2.00000
    132      -2.1937      2.00000
    133      -2.1847      2.00000
    134      -2.1644      2.00000
    135      -2.1173      2.00000
    136      -2.1050      2.00000
    137      -2.0200      2.00000
    138      -2.0151      2.00000
    139      -1.9465      2.00000
    140      -1.9229      2.00000
    141      -1.8364      2.00000
    142      -1.8172      2.00000
    143      -1.7759      2.00000
    144      -1.7221      2.00000
    145      -1.4768      2.00000
    146      -1.4476      2.00000
    147      -1.2760      2.00000
    148      -1.2657      2.00000
    149      -1.1797      2.00000
    150      -1.1447      2.00000
    151      -1.0641      2.00000
    152      -1.0287      2.00001
    153      -1.0057      2.00005
    154      -0.8842      2.01549
    155      -0.8639      2.02838
    156      -0.8227      2.06395
    157       3.5480      0.00000
    158       3.5729      0.00000
    159       3.7213      0.00000
    160       3.7604      0.00000
    161       3.8016      0.00000
    162       3.8601      0.00000
    163       3.9227      0.00000
    164       3.9587      0.00000
    165       4.1972      0.00000
    166       4.2075      0.00000
    167       4.2900      0.00000
    168       4.3678      0.00000
    169       4.9105      0.00000
    170       5.3496      0.00000
    171       5.5837      0.00000
    172       5.7684      0.00000
    173       6.0286      0.00000
    174       6.1441      0.00000
    175       6.1568      0.00000
    176       6.3175      0.00000
    177       6.3349      0.00000
    178       6.4110      0.00000
    179       6.5730      0.00000
    180       6.7099      0.00000
    181       6.9492      0.00000
    182       6.9761      0.00000
    183       7.1226      0.00000
    184       7.1961      0.00000
    185       7.6629      0.00000
    186       7.6805      0.00000
    187       7.8119      0.00000
    188       7.9206      0.00000
    189       7.9344      0.00000
    190       8.0558      0.00000
    191       8.0915      0.00000
    192       8.1270      0.00000
    193       8.2227      0.00000
    194       8.2390      0.00000
    195       8.3938      0.00000
    196       8.5069      0.00000
    197       8.5408      0.00000
    198       8.6661      0.00000
    199       8.8131      0.00000
    200       8.8982      0.00000
    201       8.9016      0.00000
    202       9.0842      0.00000
    203       9.1812      0.00000
    204       9.2041      0.00000
    205       9.2536      0.00000
    206       9.4721      0.00000
    207       9.5549      0.00000
    208       9.6821      0.00000
    209       9.7498      0.00000
    210       9.8045      0.00000
    211       9.8839      0.00000
    212       9.9217      0.00000
    213       9.9899      0.00000
    214      10.0884      0.00000
    215      10.1243      0.00000
    216      10.2159      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0177      2.00000
      2     -21.9941      2.00000
      3     -21.9667      2.00000
      4     -21.9526      2.00000
      5     -21.8786      2.00000
      6     -21.8763      2.00000
      7     -21.8419      2.00000
      8     -21.8373      2.00000
      9     -21.8129      2.00000
     10     -21.8016      2.00000
     11     -21.7852      2.00000
     12     -21.7768      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.7781      2.00000
     18     -19.7497      2.00000
     19     -19.6997      2.00000
     20     -19.6830      2.00000
     21     -19.6027      2.00000
     22     -19.6001      2.00000
     23     -19.5472      2.00000
     24     -19.5434      2.00000
     25     -19.5052      2.00000
     26     -19.5007      2.00000
     27     -19.4677      2.00000
     28     -19.4635      2.00000
     29     -14.4662      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4635      2.00000
     33      -9.8361      2.00000
     34      -9.8064      2.00000
     35      -9.7577      2.00000
     36      -9.7157      2.00000
     37      -9.6376      2.00000
     38      -9.6268      2.00000
     39      -9.5855      2.00000
     40      -9.5592      2.00000
     41      -9.3846      2.00000
     42      -9.2989      2.00000
     43      -9.2664      2.00000
     44      -9.2207      2.00000
     45      -8.7181      2.00000
     46      -8.7063      2.00000
     47      -8.5849      2.00000
     48      -8.5762      2.00000
     49      -8.4123      2.00000
     50      -8.3591      2.00000
     51      -8.3031      2.00000
     52      -8.2768      2.00000
     53      -8.2113      2.00000
     54      -8.1344      2.00000
     55      -8.1140      2.00000
     56      -7.9872      2.00000
     57      -7.5390      2.00000
     58      -7.5192      2.00000
     59      -7.4924      2.00000
     60      -7.4694      2.00000
     61      -7.3984      2.00000
     62      -7.3760      2.00000
     63      -7.3616      2.00000
     64      -7.3445      2.00000
     65      -7.0986      2.00000
     66      -7.0907      2.00000
     67      -7.0758      2.00000
     68      -7.0475      2.00000
     69      -6.7524      2.00000
     70      -6.6885      2.00000
     71      -6.6787      2.00000
     72      -6.6448      2.00000
     73      -6.5741      2.00000
     74      -6.5551      2.00000
     75      -6.4768      2.00000
     76      -6.4305      2.00000
     77      -6.3241      2.00000
     78      -6.3087      2.00000
     79      -6.2454      2.00000
     80      -6.2019      2.00000
     81      -5.9888      2.00000
     82      -5.9265      2.00000
     83      -5.8105      2.00000
     84      -5.7789      2.00000
     85      -5.6416      2.00000
     86      -5.6086      2.00000
     87      -5.5743      2.00000
     88      -5.5390      2.00000
     89      -5.5028      2.00000
     90      -5.4851      2.00000
     91      -5.4166      2.00000
     92      -5.3655      2.00000
     93      -5.2225      2.00000
     94      -5.1641      2.00000
     95      -5.1186      2.00000
     96      -5.1052      2.00000
     97      -4.8874      2.00000
     98      -4.8296      2.00000
     99      -4.7770      2.00000
    100      -4.7384      2.00000
    101      -4.6958      2.00000
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    105      -4.5826      2.00000
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    110      -4.2486      2.00000
    111      -4.2420      2.00000
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    114      -4.0417      2.00000
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    116      -3.8813      2.00000
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    150      -1.1708      2.00000
    151      -1.1340      2.00000
    152      -1.1042      2.00000
    153      -0.9560      2.00079
    154      -0.8917      2.01206
    155      -0.8294      2.05871
    156      -0.7739      2.02513
    157       3.5952      0.00000
    158       3.6402      0.00000
    159       3.7021      0.00000
    160       3.7619      0.00000
    161       3.8251      0.00000
    162       3.8746      0.00000
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    165       4.1310      0.00000
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    168       4.3314      0.00000
    169       5.0677      0.00000
    170       5.4359      0.00000
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    175       6.0469      0.00000
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    177       6.3446      0.00000
    178       6.3953      0.00000
    179       6.4622      0.00000
    180       6.6034      0.00000
    181       7.0556      0.00000
    182       7.1066      0.00000
    183       7.2681      0.00000
    184       7.3400      0.00000
    185       7.6649      0.00000
    186       7.7634      0.00000
    187       7.8541      0.00000
    188       7.9507      0.00000
    189       8.0370      0.00000
    190       8.0704      0.00000
    191       8.1386      0.00000
    192       8.2209      0.00000
    193       8.3414      0.00000
    194       8.3693      0.00000
    195       8.4287      0.00000
    196       8.4790      0.00000
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    200       8.9437      0.00000
    201       9.0507      0.00000
    202       9.1137      0.00000
    203       9.1669      0.00000
    204       9.2746      0.00000
    205       9.3050      0.00000
    206       9.4113      0.00000
    207       9.5111      0.00000
    208       9.5723      0.00000
    209       9.6607      0.00000
    210       9.7455      0.00000
    211       9.8144      0.00000
    212       9.8992      0.00000
    213       9.9848      0.00000
    214      10.0338      0.00000
    215      10.1074      0.00000
    216      10.1520      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0439      2.00000
      2     -22.0050      2.00000
      3     -21.9835      2.00000
      4     -21.9605      2.00000
      5     -21.8571      2.00000
      6     -21.8537      2.00000
      7     -21.8373      2.00000
      8     -21.8298      2.00000
      9     -21.8075      2.00000
     10     -21.8001      2.00000
     11     -21.7816      2.00000
     12     -21.7722      2.00000
     13     -20.0385      2.00000
     14     -20.0341      2.00000
     15     -20.0335      2.00000
     16     -20.0316      2.00000
     17     -19.8039      2.00000
     18     -19.7604      2.00000
     19     -19.7131      2.00000
     20     -19.6910      2.00000
     21     -19.5781      2.00000
     22     -19.5603      2.00000
     23     -19.5495      2.00000
     24     -19.5404      2.00000
     25     -19.5141      2.00000
     26     -19.4889      2.00000
     27     -19.4728      2.00000
     28     -19.4705      2.00000
     29     -14.4675      2.00000
     30     -14.4663      2.00000
     31     -14.4636      2.00000
     32     -14.4626      2.00000
     33      -9.9220      2.00000
     34      -9.8922      2.00000
     35      -9.8390      2.00000
     36      -9.8107      2.00000
     37      -9.7191      2.00000
     38      -9.6572      2.00000
     39      -9.6430      2.00000
     40      -9.6181      2.00000
     41      -9.2395      2.00000
     42      -9.1810      2.00000
     43      -9.0577      2.00000
     44      -9.0247      2.00000
     45      -8.6122      2.00000
     46      -8.6030      2.00000
     47      -8.5886      2.00000
     48      -8.5783      2.00000
     49      -8.4774      2.00000
     50      -8.4176      2.00000
     51      -8.3007      2.00000
     52      -8.2592      2.00000
     53      -8.2437      2.00000
     54      -8.1912      2.00000
     55      -8.1113      2.00000
     56      -7.9647      2.00000
     57      -7.5916      2.00000
     58      -7.5278      2.00000
     59      -7.4503      2.00000
     60      -7.4185      2.00000
     61      -7.4178      2.00000
     62      -7.3906      2.00000
     63      -7.3874      2.00000
     64      -7.3540      2.00000
     65      -7.1429      2.00000
     66      -7.1302      2.00000
     67      -7.0801      2.00000
     68      -7.0572      2.00000
     69      -6.7835      2.00000
     70      -6.7312      2.00000
     71      -6.6829      2.00000
     72      -6.6363      2.00000
     73      -6.5901      2.00000
     74      -6.5643      2.00000
     75      -6.4228      2.00000
     76      -6.3969      2.00000
     77      -6.3050      2.00000
     78      -6.2474      2.00000
     79      -6.2129      2.00000
     80      -6.1396      2.00000
     81      -5.9830      2.00000
     82      -5.8494      2.00000
     83      -5.8420      2.00000
     84      -5.7274      2.00000
     85      -5.6894      2.00000
     86      -5.6150      2.00000
     87      -5.5817      2.00000
     88      -5.5572      2.00000
     89      -5.5090      2.00000
     90      -5.4915      2.00000
     91      -5.4288      2.00000
     92      -5.4168      2.00000
     93      -5.1954      2.00000
     94      -5.1611      2.00000
     95      -5.1471      2.00000
     96      -5.0753      2.00000
     97      -4.8629      2.00000
     98      -4.8129      2.00000
     99      -4.7863      2.00000
    100      -4.6908      2.00000
    101      -4.6795      2.00000
    102      -4.6270      2.00000
    103      -4.6232      2.00000
    104      -4.5681      2.00000
    105      -4.5643      2.00000
    106      -4.5126      2.00000
    107      -4.4948      2.00000
    108      -4.4373      2.00000
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    110      -4.2296      2.00000
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    116      -3.9783      2.00000
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    124      -2.5412      2.00000
    125      -2.4781      2.00000
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    127      -2.3990      2.00000
    128      -2.3961      2.00000
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    130      -2.2704      2.00000
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    133      -2.1935      2.00000
    134      -2.1649      2.00000
    135      -2.1439      2.00000
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    140      -1.8611      2.00000
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    142      -1.7265      2.00000
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    144      -1.6599      2.00000
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    150      -1.1808      2.00000
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    153      -0.9924      2.00011
    154      -0.9059      2.00719
    155      -0.8498      2.04020
    156      -0.8217      2.06465
    157       3.6024      0.00000
    158       3.6730      0.00000
    159       3.7478      0.00000
    160       3.8154      0.00000
    161       3.8477      0.00000
    162       3.8712      0.00000
    163       3.9505      0.00000
    164       3.9860      0.00000
    165       4.0923      0.00000
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    168       4.3341      0.00000
    169       4.8232      0.00000
    170       5.2867      0.00000
    171       5.2950      0.00000
    172       5.6494      0.00000
    173       6.0297      0.00000
    174       6.0928      0.00000
    175       6.2614      0.00000
    176       6.3001      0.00000
    177       6.5866      0.00000
    178       6.6046      0.00000
    179       6.7469      0.00000
    180       6.8545      0.00000
    181       6.9323      0.00000
    182       7.0518      0.00000
    183       7.1391      0.00000
    184       7.2958      0.00000
    185       7.4429      0.00000
    186       7.5843      0.00000
    187       7.6261      0.00000
    188       7.8730      0.00000
    189       7.9647      0.00000
    190       7.9949      0.00000
    191       8.1634      0.00000
    192       8.1975      0.00000
    193       8.3444      0.00000
    194       8.4213      0.00000
    195       8.4664      0.00000
    196       8.5272      0.00000
    197       8.6290      0.00000
    198       8.7012      0.00000
    199       8.7928      0.00000
    200       8.9024      0.00000
    201       9.0011      0.00000
    202       9.1232      0.00000
    203       9.1624      0.00000
    204       9.2242      0.00000
    205       9.2456      0.00000
    206       9.2985      0.00000
    207       9.3227      0.00000
    208       9.5372      0.00000
    209       9.6525      0.00000
    210       9.7183      0.00000
    211       9.9638      0.00000
    212      10.0204      0.00000
    213      10.0672      0.00000
    214      10.0988      0.00000
    215      10.1426      0.00000
    216      10.1592      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0178      2.00000
      2     -21.9939      2.00000
      3     -21.9668      2.00000
      4     -21.9526      2.00000
      5     -21.8801      2.00000
      6     -21.8746      2.00000
      7     -21.8439      2.00000
      8     -21.8350      2.00000
      9     -21.8129      2.00000
     10     -21.8020      2.00000
     11     -21.7861      2.00000
     12     -21.7760      2.00000
     13     -20.0351      2.00000
     14     -20.0333      2.00000
     15     -20.0322      2.00000
     16     -20.0316      2.00000
     17     -19.7783      2.00000
     18     -19.7495      2.00000
     19     -19.6998      2.00000
     20     -19.6829      2.00000
     21     -19.6029      2.00000
     22     -19.6001      2.00000
     23     -19.5473      2.00000
     24     -19.5429      2.00000
     25     -19.5051      2.00000
     26     -19.5007      2.00000
     27     -19.4686      2.00000
     28     -19.4628      2.00000
     29     -14.4662      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4635      2.00000
     33      -9.8358      2.00000
     34      -9.8074      2.00000
     35      -9.7567      2.00000
     36      -9.7158      2.00000
     37      -9.6384      2.00000
     38      -9.6263      2.00000
     39      -9.5859      2.00000
     40      -9.5588      2.00000
     41      -9.3850      2.00000
     42      -9.2982      2.00000
     43      -9.2668      2.00000
     44      -9.2206      2.00000
     45      -8.7180      2.00000
     46      -8.7064      2.00000
     47      -8.5846      2.00000
     48      -8.5765      2.00000
     49      -8.4110      2.00000
     50      -8.3604      2.00000
     51      -8.3023      2.00000
     52      -8.2773      2.00000
     53      -8.2118      2.00000
     54      -8.1342      2.00000
     55      -8.1137      2.00000
     56      -7.9873      2.00000
     57      -7.5387      2.00000
     58      -7.5192      2.00000
     59      -7.4926      2.00000
     60      -7.4701      2.00000
     61      -7.3976      2.00000
     62      -7.3747      2.00000
     63      -7.3634      2.00000
     64      -7.3443      2.00000
     65      -7.0984      2.00000
     66      -7.0909      2.00000
     67      -7.0761      2.00000
     68      -7.0473      2.00000
     69      -6.7522      2.00000
     70      -6.6888      2.00000
     71      -6.6769      2.00000
     72      -6.6461      2.00000
     73      -6.5754      2.00000
     74      -6.5546      2.00000
     75      -6.4772      2.00000
     76      -6.4298      2.00000
     77      -6.3216      2.00000
     78      -6.3104      2.00000
     79      -6.2457      2.00000
     80      -6.2021      2.00000
     81      -5.9881      2.00000
     82      -5.9269      2.00000
     83      -5.8112      2.00000
     84      -5.7782      2.00000
     85      -5.6421      2.00000
     86      -5.6086      2.00000
     87      -5.5739      2.00000
     88      -5.5399      2.00000
     89      -5.5033      2.00000
     90      -5.4840      2.00000
     91      -5.4171      2.00000
     92      -5.3657      2.00000
     93      -5.2220      2.00000
     94      -5.1653      2.00000
     95      -5.1176      2.00000
     96      -5.1044      2.00000
     97      -4.8879      2.00000
     98      -4.8306      2.00000
     99      -4.7740      2.00000
    100      -4.7380      2.00000
    101      -4.6986      2.00000
    102      -4.6688      2.00000
    103      -4.6261      2.00000
    104      -4.6138      2.00000
    105      -4.5829      2.00000
    106      -4.5143      2.00000
    107      -4.4627      2.00000
    108      -4.4258      2.00000
    109      -4.2665      2.00000
    110      -4.2473      2.00000
    111      -4.2404      2.00000
    112      -4.2175      2.00000
    113      -4.1158      2.00000
    114      -4.0402      2.00000
    115      -4.0117      2.00000
    116      -3.8809      2.00000
    117      -3.3344      2.00000
    118      -3.1312      2.00000
    119      -2.9356      2.00000
    120      -2.8812      2.00000
    121      -2.8041      2.00000
    122      -2.7642      2.00000
    123      -2.6213      2.00000
    124      -2.5362      2.00000
    125      -2.4777      2.00000
    126      -2.4230      2.00000
    127      -2.3646      2.00000
    128      -2.3330      2.00000
    129      -2.2964      2.00000
    130      -2.2726      2.00000
    131      -2.2430      2.00000
    132      -2.2118      2.00000
    133      -2.1750      2.00000
    134      -2.1118      2.00000
    135      -2.0794      2.00000
    136      -2.0498      2.00000
    137      -2.0142      2.00000
    138      -1.9908      2.00000
    139      -1.9603      2.00000
    140      -1.9285      2.00000
    141      -1.8632      2.00000
    142      -1.8002      2.00000
    143      -1.7561      2.00000
    144      -1.7390      2.00000
    145      -1.4828      2.00000
    146      -1.4479      2.00000
    147      -1.3479      2.00000
    148      -1.2874      2.00000
    149      -1.2339      2.00000
    150      -1.1693      2.00000
    151      -1.1343      2.00000
    152      -1.1059      2.00000
    153      -0.9536      2.00089
    154      -0.8929      2.01155
    155      -0.8295      2.05860
    156      -0.7738      2.02447
    157       3.5953      0.00000
    158       3.6407      0.00000
    159       3.7010      0.00000
    160       3.7617      0.00000
    161       3.8260      0.00000
    162       3.8755      0.00000
    163       3.9042      0.00000
    164       3.9475      0.00000
    165       4.1310      0.00000
    166       4.2153      0.00000
    167       4.2628      0.00000
    168       4.3315      0.00000
    169       5.0681      0.00000
    170       5.4351      0.00000
    171       5.5032      0.00000
    172       5.7120      0.00000
    173       5.8480      0.00000
    174       5.9909      0.00000
    175       6.0454      0.00000
    176       6.1663      0.00000
    177       6.3450      0.00000
    178       6.3963      0.00000
    179       6.4616      0.00000
    180       6.6033      0.00000
    181       7.0568      0.00000
    182       7.1062      0.00000
    183       7.2681      0.00000
    184       7.3391      0.00000
    185       7.6649      0.00000
    186       7.7640      0.00000
    187       7.8530      0.00000
    188       7.9511      0.00000
    189       8.0364      0.00000
    190       8.0685      0.00000
    191       8.1408      0.00000
    192       8.2216      0.00000
    193       8.3413      0.00000
    194       8.3702      0.00000
    195       8.4278      0.00000
    196       8.4789      0.00000
    197       8.6132      0.00000
    198       8.6650      0.00000
    199       8.8264      0.00000
    200       8.9436      0.00000
    201       9.0508      0.00000
    202       9.1137      0.00000
    203       9.1677      0.00000
    204       9.2750      0.00000
    205       9.3031      0.00000
    206       9.4117      0.00000
    207       9.5095      0.00000
    208       9.5702      0.00000
    209       9.6626      0.00000
    210       9.7461      0.00000
    211       9.8139      0.00000
    212       9.9000      0.00000
    213       9.9849      0.00000
    214      10.0342      0.00000
    215      10.1088      0.00000
    216      10.1501      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0395      2.00000
      2     -22.0121      2.00000
      3     -21.9344      2.00000
      4     -21.9302      2.00000
      5     -21.9009      2.00000
      6     -21.8935      2.00000
      7     -21.8317      2.00000
      8     -21.8244      2.00000
      9     -21.8068      2.00000
     10     -21.7997      2.00000
     11     -21.7889      2.00000
     12     -21.7744      2.00000
     13     -20.0365      2.00000
     14     -20.0328      2.00000
     15     -20.0319      2.00000
     16     -20.0317      2.00000
     17     -19.8132      2.00000
     18     -19.7783      2.00000
     19     -19.6556      2.00000
     20     -19.6464      2.00000
     21     -19.6375      2.00000
     22     -19.6317      2.00000
     23     -19.5342      2.00000
     24     -19.5282      2.00000
     25     -19.4988      2.00000
     26     -19.4784      2.00000
     27     -19.4725      2.00000
     28     -19.4698      2.00000
     29     -14.4672      2.00000
     30     -14.4666      2.00000
     31     -14.4632      2.00000
     32     -14.4628      2.00000
     33      -9.8467      2.00000
     34      -9.7955      2.00000
     35      -9.7741      2.00000
     36      -9.7067      2.00000
     37      -9.6740      2.00000
     38      -9.6387      2.00000
     39      -9.5740      2.00000
     40      -9.5263      2.00000
     41      -9.4227      2.00000
     42      -9.2926      2.00000
     43      -9.2448      2.00000
     44      -9.2042      2.00000
     45      -8.7071      2.00000
     46      -8.6971      2.00000
     47      -8.5784      2.00000
     48      -8.5750      2.00000
     49      -8.4454      2.00000
     50      -8.4285      2.00000
     51      -8.2647      2.00000
     52      -8.2581      2.00000
     53      -8.2118      2.00000
     54      -8.1850      2.00000
     55      -8.0539      2.00000
     56      -7.9379      2.00000
     57      -7.5545      2.00000
     58      -7.5181      2.00000
     59      -7.4892      2.00000
     60      -7.4623      2.00000
     61      -7.4226      2.00000
     62      -7.3772      2.00000
     63      -7.3592      2.00000
     64      -7.3416      2.00000
     65      -7.1017      2.00000
     66      -7.1000      2.00000
     67      -7.0730      2.00000
     68      -7.0380      2.00000
     69      -6.7310      2.00000
     70      -6.6759      2.00000
     71      -6.6706      2.00000
     72      -6.6230      2.00000
     73      -6.5955      2.00000
     74      -6.5842      2.00000
     75      -6.4895      2.00000
     76      -6.4870      2.00000
     77      -6.3049      2.00000
     78      -6.3012      2.00000
     79      -6.2253      2.00000
     80      -6.2190      2.00000
     81      -6.0023      2.00000
     82      -5.9196      2.00000
     83      -5.7789      2.00000
     84      -5.7514      2.00000
     85      -5.6537      2.00000
     86      -5.5925      2.00000
     87      -5.5797      2.00000
     88      -5.5469      2.00000
     89      -5.5113      2.00000
     90      -5.4601      2.00000
     91      -5.4116      2.00000
     92      -5.3730      2.00000
     93      -5.2108      2.00000
     94      -5.1968      2.00000
     95      -5.1007      2.00000
     96      -5.0963      2.00000
     97      -4.8514      2.00000
     98      -4.8311      2.00000
     99      -4.7706      2.00000
    100      -4.7247      2.00000
    101      -4.6762      2.00000
    102      -4.6638      2.00000
    103      -4.6108      2.00000
    104      -4.5625      2.00000
    105      -4.5480      2.00000
    106      -4.5123      2.00000
    107      -4.4843      2.00000
    108      -4.4492      2.00000
    109      -4.2628      2.00000
    110      -4.2410      2.00000
    111      -4.2061      2.00000
    112      -4.2037      2.00000
    113      -4.1587      2.00000
    114      -4.0614      2.00000
    115      -4.0570      2.00000
    116      -4.0019      2.00000
    117      -3.4913      2.00000
    118      -3.2118      2.00000
    119      -3.0633      2.00000
    120      -2.9923      2.00000
    121      -2.6185      2.00000
    122      -2.6135      2.00000
    123      -2.5441      2.00000
    124      -2.5332      2.00000
    125      -2.4465      2.00000
    126      -2.4221      2.00000
    127      -2.4091      2.00000
    128      -2.3018      2.00000
    129      -2.3005      2.00000
    130      -2.2639      2.00000
    131      -2.2485      2.00000
    132      -2.1935      2.00000
    133      -2.1834      2.00000
    134      -2.1653      2.00000
    135      -2.1166      2.00000
    136      -2.1059      2.00000
    137      -2.0179      2.00000
    138      -2.0137      2.00000
    139      -1.9482      2.00000
    140      -1.9224      2.00000
    141      -1.8355      2.00000
    142      -1.8174      2.00000
    143      -1.7755      2.00000
    144      -1.7234      2.00000
    145      -1.4779      2.00000
    146      -1.4479      2.00000
    147      -1.2745      2.00000
    148      -1.2690      2.00000
    149      -1.1757      2.00000
    150      -1.1456      2.00000
    151      -1.0648      2.00000
    152      -1.0276      2.00001
    153      -1.0061      2.00005
    154      -0.8848      2.01523
    155      -0.8639      2.02837
    156      -0.8226      2.06404
    157       3.5480      0.00000
    158       3.5729      0.00000
    159       3.7210      0.00000
    160       3.7606      0.00000
    161       3.8021      0.00000
    162       3.8597      0.00000
    163       3.9227      0.00000
    164       3.9587      0.00000
    165       4.1977      0.00000
    166       4.2071      0.00000
    167       4.2898      0.00000
    168       4.3679      0.00000
    169       4.9105      0.00000
    170       5.3495      0.00000
    171       5.5832      0.00000
    172       5.7685      0.00000
    173       6.0283      0.00000
    174       6.1441      0.00000
    175       6.1581      0.00000
    176       6.3170      0.00000
    177       6.3375      0.00000
    178       6.4087      0.00000
    179       6.5724      0.00000
    180       6.7106      0.00000
    181       6.9489      0.00000
    182       6.9759      0.00000
    183       7.1232      0.00000
    184       7.1959      0.00000
    185       7.6619      0.00000
    186       7.6809      0.00000
    187       7.8108      0.00000
    188       7.9209      0.00000
    189       7.9329      0.00000
    190       8.0558      0.00000
    191       8.0927      0.00000
    192       8.1276      0.00000
    193       8.2228      0.00000
    194       8.2395      0.00000
    195       8.3937      0.00000
    196       8.5070      0.00000
    197       8.5402      0.00000
    198       8.6673      0.00000
    199       8.8130      0.00000
    200       8.8982      0.00000
    201       8.9020      0.00000
    202       9.0837      0.00000
    203       9.1813      0.00000
    204       9.2049      0.00000
    205       9.2533      0.00000
    206       9.4716      0.00000
    207       9.5540      0.00000
    208       9.6830      0.00000
    209       9.7501      0.00000
    210       9.8038      0.00000
    211       9.8839      0.00000
    212       9.9212      0.00000
    213       9.9902      0.00000
    214      10.0899      0.00000
    215      10.1228      0.00000
    216      10.2170      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0177      2.00000
      2     -21.9941      2.00000
      3     -21.9666      2.00000
      4     -21.9526      2.00000
      5     -21.8785      2.00000
      6     -21.8763      2.00000
      7     -21.8426      2.00000
      8     -21.8363      2.00000
      9     -21.8129      2.00000
     10     -21.8018      2.00000
     11     -21.7859      2.00000
     12     -21.7762      2.00000
     13     -20.0352      2.00000
     14     -20.0332      2.00000
     15     -20.0320      2.00000
     16     -20.0318      2.00000
     17     -19.7784      2.00000
     18     -19.7494      2.00000
     19     -19.7001      2.00000
     20     -19.6827      2.00000
     21     -19.6025      2.00000
     22     -19.6006      2.00000
     23     -19.5459      2.00000
     24     -19.5439      2.00000
     25     -19.5060      2.00000
     26     -19.5001      2.00000
     27     -19.4686      2.00000
     28     -19.4628      2.00000
     29     -14.4662      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4635      2.00000
     33      -9.8373      2.00000
     34      -9.8059      2.00000
     35      -9.7560      2.00000
     36      -9.7160      2.00000
     37      -9.6374      2.00000
     38      -9.6275      2.00000
     39      -9.5857      2.00000
     40      -9.5591      2.00000
     41      -9.3850      2.00000
     42      -9.2990      2.00000
     43      -9.2661      2.00000
     44      -9.2206      2.00000
     45      -8.7178      2.00000
     46      -8.7065      2.00000
     47      -8.5848      2.00000
     48      -8.5764      2.00000
     49      -8.4118      2.00000
     50      -8.3592      2.00000
     51      -8.3033      2.00000
     52      -8.2770      2.00000
     53      -8.2109      2.00000
     54      -8.1356      2.00000
     55      -8.1130      2.00000
     56      -7.9871      2.00000
     57      -7.5391      2.00000
     58      -7.5200      2.00000
     59      -7.4926      2.00000
     60      -7.4687      2.00000
     61      -7.3982      2.00000
     62      -7.3752      2.00000
     63      -7.3626      2.00000
     64      -7.3442      2.00000
     65      -7.0979      2.00000
     66      -7.0909      2.00000
     67      -7.0761      2.00000
     68      -7.0477      2.00000
     69      -6.7520      2.00000
     70      -6.6882      2.00000
     71      -6.6789      2.00000
     72      -6.6440      2.00000
     73      -6.5743      2.00000
     74      -6.5568      2.00000
     75      -6.4770      2.00000
     76      -6.4303      2.00000
     77      -6.3232      2.00000
     78      -6.3091      2.00000
     79      -6.2454      2.00000
     80      -6.2015      2.00000
     81      -5.9888      2.00000
     82      -5.9253      2.00000
     83      -5.8115      2.00000
     84      -5.7796      2.00000
     85      -5.6416      2.00000
     86      -5.6090      2.00000
     87      -5.5734      2.00000
     88      -5.5391      2.00000
     89      -5.5032      2.00000
     90      -5.4848      2.00000
     91      -5.4167      2.00000
     92      -5.3652      2.00000
     93      -5.2251      2.00000
     94      -5.1622      2.00000
     95      -5.1185      2.00000
     96      -5.1039      2.00000
     97      -4.8878      2.00000
     98      -4.8298      2.00000
     99      -4.7786      2.00000
    100      -4.7392      2.00000
    101      -4.6947      2.00000
    102      -4.6701      2.00000
    103      -4.6249      2.00000
    104      -4.6118      2.00000
    105      -4.5841      2.00000
    106      -4.5136      2.00000
    107      -4.4630      2.00000
    108      -4.4262      2.00000
    109      -4.2667      2.00000
    110      -4.2494      2.00000
    111      -4.2414      2.00000
    112      -4.2154      2.00000
    113      -4.1147      2.00000
    114      -4.0416      2.00000
    115      -4.0100      2.00000
    116      -3.8815      2.00000
    117      -3.3348      2.00000
    118      -3.1305      2.00000
    119      -2.9353      2.00000
    120      -2.8811      2.00000
    121      -2.8042      2.00000
    122      -2.7649      2.00000
    123      -2.6225      2.00000
    124      -2.5348      2.00000
    125      -2.4778      2.00000
    126      -2.4225      2.00000
    127      -2.3665      2.00000
    128      -2.3331      2.00000
    129      -2.2979      2.00000
    130      -2.2721      2.00000
    131      -2.2420      2.00000
    132      -2.2123      2.00000
    133      -2.1733      2.00000
    134      -2.1123      2.00000
    135      -2.0787      2.00000
    136      -2.0493      2.00000
    137      -2.0120      2.00000
    138      -1.9906      2.00000
    139      -1.9627      2.00000
    140      -1.9300      2.00000
    141      -1.8612      2.00000
    142      -1.8015      2.00000
    143      -1.7543      2.00000
    144      -1.7403      2.00000
    145      -1.4837      2.00000
    146      -1.4486      2.00000
    147      -1.3482      2.00000
    148      -1.2884      2.00000
    149      -1.2324      2.00000
    150      -1.1692      2.00000
    151      -1.1338      2.00000
    152      -1.1047      2.00000
    153      -0.9561      2.00079
    154      -0.8907      2.01248
    155      -0.8302      2.05799
    156      -0.7739      2.02482
    157       3.5954      0.00000
    158       3.6401      0.00000
    159       3.7017      0.00000
    160       3.7621      0.00000
    161       3.8254      0.00000
    162       3.8748      0.00000
    163       3.9049      0.00000
    164       3.9475      0.00000
    165       4.1312      0.00000
    166       4.2151      0.00000
    167       4.2629      0.00000
    168       4.3314      0.00000
    169       5.0679      0.00000
    170       5.4350      0.00000
    171       5.5038      0.00000
    172       5.7122      0.00000
    173       5.8460      0.00000
    174       5.9907      0.00000
    175       6.0485      0.00000
    176       6.1654      0.00000
    177       6.3456      0.00000
    178       6.3965      0.00000
    179       6.4598      0.00000
    180       6.6040      0.00000
    181       7.0558      0.00000
    182       7.1064      0.00000
    183       7.2679      0.00000
    184       7.3400      0.00000
    185       7.6643      0.00000
    186       7.7641      0.00000
    187       7.8528      0.00000
    188       7.9516      0.00000
    189       8.0364      0.00000
    190       8.0698      0.00000
    191       8.1408      0.00000
    192       8.2213      0.00000
    193       8.3418      0.00000
    194       8.3685      0.00000
    195       8.4276      0.00000
    196       8.4788      0.00000
    197       8.6139      0.00000
    198       8.6654      0.00000
    199       8.8269      0.00000
    200       8.9422      0.00000
    201       9.0508      0.00000
    202       9.1136      0.00000
    203       9.1677      0.00000
    204       9.2746      0.00000
    205       9.3034      0.00000
    206       9.4116      0.00000
    207       9.5117      0.00000
    208       9.5723      0.00000
    209       9.6602      0.00000
    210       9.7451      0.00000
    211       9.8144      0.00000
    212       9.8993      0.00000
    213       9.9863      0.00000
    214      10.0328      0.00000
    215      10.1086      0.00000
    216      10.1507      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0177      2.00000
      2     -21.9941      2.00000
      3     -21.9667      2.00000
      4     -21.9526      2.00000
      5     -21.8796      2.00000
      6     -21.8747      2.00000
      7     -21.8447      2.00000
      8     -21.8351      2.00000
      9     -21.8124      2.00000
     10     -21.8020      2.00000
     11     -21.7856      2.00000
     12     -21.7764      2.00000
     13     -20.0353      2.00000
     14     -20.0331      2.00000
     15     -20.0323      2.00000
     16     -20.0315      2.00000
     17     -19.7782      2.00000
     18     -19.7494      2.00000
     19     -19.7002      2.00000
     20     -19.6827      2.00000
     21     -19.6024      2.00000
     22     -19.6005      2.00000
     23     -19.5467      2.00000
     24     -19.5437      2.00000
     25     -19.5059      2.00000
     26     -19.5001      2.00000
     27     -19.4677      2.00000
     28     -19.4635      2.00000
     29     -14.4662      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4635      2.00000
     33      -9.8371      2.00000
     34      -9.8063      2.00000
     35      -9.7556      2.00000
     36      -9.7161      2.00000
     37      -9.6385      2.00000
     38      -9.6270      2.00000
     39      -9.5857      2.00000
     40      -9.5587      2.00000
     41      -9.3853      2.00000
     42      -9.2985      2.00000
     43      -9.2664      2.00000
     44      -9.2205      2.00000
     45      -8.7180      2.00000
     46      -8.7063      2.00000
     47      -8.5848      2.00000
     48      -8.5764      2.00000
     49      -8.4112      2.00000
     50      -8.3608      2.00000
     51      -8.3021      2.00000
     52      -8.2772      2.00000
     53      -8.2104      2.00000
     54      -8.1365      2.00000
     55      -8.1132      2.00000
     56      -7.9869      2.00000
     57      -7.5385      2.00000
     58      -7.5192      2.00000
     59      -7.4931      2.00000
     60      -7.4697      2.00000
     61      -7.3984      2.00000
     62      -7.3741      2.00000
     63      -7.3630      2.00000
     64      -7.3440      2.00000
     65      -7.0977      2.00000
     66      -7.0910      2.00000
     67      -7.0772      2.00000
     68      -7.0473      2.00000
     69      -6.7519      2.00000
     70      -6.6893      2.00000
     71      -6.6767      2.00000
     72      -6.6457      2.00000
     73      -6.5758      2.00000
     74      -6.5549      2.00000
     75      -6.4775      2.00000
     76      -6.4300      2.00000
     77      -6.3218      2.00000
     78      -6.3095      2.00000
     79      -6.2454      2.00000
     80      -6.2021      2.00000
     81      -5.9883      2.00000
     82      -5.9264      2.00000
     83      -5.8123      2.00000
     84      -5.7783      2.00000
     85      -5.6413      2.00000
     86      -5.6089      2.00000
     87      -5.5732      2.00000
     88      -5.5390      2.00000
     89      -5.5041      2.00000
     90      -5.4840      2.00000
     91      -5.4172      2.00000
     92      -5.3653      2.00000
     93      -5.2236      2.00000
     94      -5.1630      2.00000
     95      -5.1200      2.00000
     96      -5.1031      2.00000
     97      -4.8891      2.00000
     98      -4.8298      2.00000
     99      -4.7761      2.00000
    100      -4.7387      2.00000
    101      -4.6976      2.00000
    102      -4.6684      2.00000
    103      -4.6250      2.00000
    104      -4.6120      2.00000
    105      -4.5841      2.00000
    106      -4.5142      2.00000
    107      -4.4621      2.00000
    108      -4.4262      2.00000
    109      -4.2676      2.00000
    110      -4.2483      2.00000
    111      -4.2398      2.00000
    112      -4.2172      2.00000
    113      -4.1149      2.00000
    114      -4.0403      2.00000
    115      -4.0114      2.00000
    116      -3.8815      2.00000
    117      -3.3351      2.00000
    118      -3.1300      2.00000
    119      -2.9355      2.00000
    120      -2.8805      2.00000
    121      -2.8045      2.00000
    122      -2.7638      2.00000
    123      -2.6220      2.00000
    124      -2.5366      2.00000
    125      -2.4784      2.00000
    126      -2.4229      2.00000
    127      -2.3658      2.00000
    128      -2.3337      2.00000
    129      -2.2973      2.00000
    130      -2.2715      2.00000
    131      -2.2412      2.00000
    132      -2.2122      2.00000
    133      -2.1739      2.00000
    134      -2.1134      2.00000
    135      -2.0777      2.00000
    136      -2.0500      2.00000
    137      -2.0137      2.00000
    138      -1.9900      2.00000
    139      -1.9613      2.00000
    140      -1.9288      2.00000
    141      -1.8622      2.00000
    142      -1.8007      2.00000
    143      -1.7561      2.00000
    144      -1.7395      2.00000
    145      -1.4842      2.00000
    146      -1.4486      2.00000
    147      -1.3469      2.00000
    148      -1.2879      2.00000
    149      -1.2343      2.00000
    150      -1.1675      2.00000
    151      -1.1340      2.00000
    152      -1.1053      2.00000
    153      -0.9554      2.00081
    154      -0.8909      2.01240
    155      -0.8303      2.05790
    156      -0.7741      2.02556
    157       3.5952      0.00000
    158       3.6407      0.00000
    159       3.7014      0.00000
    160       3.7617      0.00000
    161       3.8255      0.00000
    162       3.8761      0.00000
    163       3.9039      0.00000
    164       3.9473      0.00000
    165       4.1313      0.00000
    166       4.2153      0.00000
    167       4.2624      0.00000
    168       4.3317      0.00000
    169       5.0678      0.00000
    170       5.4356      0.00000
    171       5.5035      0.00000
    172       5.7120      0.00000
    173       5.8478      0.00000
    174       5.9897      0.00000
    175       6.0463      0.00000
    176       6.1661      0.00000
    177       6.3459      0.00000
    178       6.3977      0.00000
    179       6.4595      0.00000
    180       6.6037      0.00000
    181       7.0570      0.00000
    182       7.1060      0.00000
    183       7.2674      0.00000
    184       7.3392      0.00000
    185       7.6655      0.00000
    186       7.7637      0.00000
    187       7.8528      0.00000
    188       7.9513      0.00000
    189       8.0367      0.00000
    190       8.0687      0.00000
    191       8.1401      0.00000
    192       8.2211      0.00000
    193       8.3415      0.00000
    194       8.3686      0.00000
    195       8.4288      0.00000
    196       8.4798      0.00000
    197       8.6128      0.00000
    198       8.6659      0.00000
    199       8.8262      0.00000
    200       8.9431      0.00000
    201       9.0513      0.00000
    202       9.1139      0.00000
    203       9.1674      0.00000
    204       9.2755      0.00000
    205       9.3027      0.00000
    206       9.4118      0.00000
    207       9.5100      0.00000
    208       9.5716      0.00000
    209       9.6632      0.00000
    210       9.7463      0.00000
    211       9.8144      0.00000
    212       9.8983      0.00000
    213       9.9865      0.00000
    214      10.0334      0.00000
    215      10.1087      0.00000
    216      10.1496      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.968 -15.843   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.843  19.381  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.512  -0.017  -0.070  11.626   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.406   0.094   0.040  11.484
 -0.127   0.162  11.626   0.022   0.094 -14.099  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.917  -0.054
 -0.039   0.049   0.094   0.040  11.484  -0.126  -0.054 -13.908
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.562   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.571   3.568   0.000   5.138
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.131
 21        1.570   3.556   0.000   5.126
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.663
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.663
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.756   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.264  39.663 249.870

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.75: real time    3.76
    STRESS:  cpu time    7.53: real time    7.54
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.02823 -2965.17696 -3818.93409     0.79530    -1.49725     0.43502
  Hartree  3196.40201  3660.97208  3275.18004     0.12989     0.08827     0.16601
  E(xc)   -1437.39897 -1434.99949 -1436.87550     0.00086    -0.00156     0.00056
  Local   -3194.80103 -4499.87480 -3309.75146    -0.76722     0.91769    -0.54931
  n-local  -948.36349  -979.41945  -965.25967    -0.02279     0.06561    -0.00286
  augment   313.69471   319.29671   317.86364    -0.00311     0.00150    -0.00585
  Kinetic  5261.18549  5254.21583  5293.35252    -0.06600     0.19697    -0.01997
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.88422     0.20766     0.76922     0.06692    -0.22877     0.02361
  in kB       1.85394     0.43541     1.61282     0.14031    -0.47967     0.04949
  external pressure =        1.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.909E+02 -.114E+03   -.885E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.118E-02 0.284E-03 -.351E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.390E-03 0.116E-02 0.231E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.843E-03 -.548E-03 -.254E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.988E-03 0.183E-03 0.283E-02
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.746E+01 -.117E+02   -.877E-03 0.477E-03 -.293E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.294E-03 0.790E-03 0.268E-02
   0.833E+02 0.987E+02 -.105E+03   -.123E+03 -.913E+02 0.117E+03   0.392E+02 -.743E+01 -.117E+02   0.419E-03 -.105E-02 -.323E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.746E+01 -.117E+02   -.829E-03 -.428E-03 0.270E-02
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.860E-03 0.865E-03 -.601E-03
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   0.360E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.352E+02   -.728E+00 0.464E+01 0.479E+01   -.190E-03 0.540E-05 -.890E-03
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 -----------------------------------------------------------------------------------------------
   0.310E+00 0.475E-01 -.877E+02   -.746E-13 -.389E-12 0.281E-12   -.308E+00 -.463E-01 0.876E+02   -.843E-03 -.814E-03 -.234E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.003684      0.005241      0.003161
      5.85174      4.41008      7.77832         0.012068      0.000468      0.006684
      7.23227      0.58482      2.05292        -0.010026      0.001125      0.002161
      1.49040      7.06570      7.77832         0.007236      0.003350      0.002816
      1.17849      1.78907      2.03720         0.001088      0.007986      0.001246
      7.54419      5.86146      7.76259         0.006496     -0.006244      0.003966
      5.53982      2.03619      2.03720        -0.004172     -0.002488      0.003535
      3.18285      5.61433      7.76259        -0.001035      0.008800      0.004581
      3.88750      5.58035      0.47905         0.001302     -0.001249      0.001335
      4.83517      2.07017      6.20445         0.004048     -0.005178     -0.000885
      8.24884      5.89543      0.47905        -0.005047     -0.002006      0.001712
      0.47384      1.75509      6.20445        -0.001326     -0.000692     -0.002837
      2.19921      7.04183      0.44383         0.004510     -0.003218      0.000586
      6.52346      0.60869      6.16923        -0.000765     -0.001204     -0.002419
      6.56055      4.43396      0.44383        -0.000143     -0.000047      0.003070
      2.16213      3.21657      6.16923        -0.008295     -0.004650      0.000799
      4.95944      4.93485      3.06032         0.049586      0.112809     -0.251626
      3.76324      2.71567      8.78572        -0.001723      0.004756     -0.003376
      0.59810      6.54093      3.06032         0.001913      0.003986     -0.007258
      8.12457      1.10959      8.78572        -0.001830     -0.004583     -0.005424
      4.40000      4.87738      5.22096         0.058198     -0.118503     -0.252749
      4.32268      2.77314     10.94636         0.000846      0.005856      0.005386
      0.03866      6.59841      5.22096        -0.000017      0.006609      0.001715
      8.68401      1.05212     10.94636         0.000240     -0.006152      0.002395
      2.37244      2.12406      1.73943         0.010887     -0.019128     -0.013272
      6.35023      5.52646      7.46483        -0.021416      0.016048     -0.016316
      6.73378      1.70120      1.73943         0.016992      0.013648     -0.013347
      1.98889      5.94933      7.46483        -0.011674     -0.020374     -0.015343
      2.81168      6.04831      0.95156        -0.008485     -0.002782      0.011051
      5.91099      1.60222      6.67695         0.002083      0.009778      0.013098
      7.17302      5.42748      0.95156        -0.000704      0.007147      0.009342
      1.54966      2.22304      6.67695         0.009104     -0.004108      0.013607
      4.70718      4.30298      4.12899        -0.108697      0.007467      0.568507
      4.01549      3.34754      9.86189        -0.000226     -0.014499      0.001347
      0.34584      7.17281      4.13649        -0.000882     -0.014461      0.007123
      8.37683      0.47772      9.86189         0.000619      0.014463      0.004403
      2.98832      1.39735      1.17067        -0.000929      0.002437      0.001058
      5.73435      6.25318      6.89606         0.000634     -0.003738      0.000852
      7.34966      2.42791      1.17067        -0.000844     -0.002270      0.001111
      1.37301      5.22261      6.89606         0.001284      0.002312      0.001058
      2.37727      5.57205      1.85315        -0.000787      0.001358     -0.000333
      6.34540      2.07847      7.57855        -0.000513     -0.001178     -0.000446
      6.73861      5.90374      1.85315         0.001921      0.000558     -0.001134
      1.98406      1.74679      7.57855        -0.000426      0.000891     -0.000486
      4.76269      3.19589      4.11436        -0.003376     -0.002154     -0.032265
      3.95998      4.45464      9.83976         0.000196     -0.000988     -0.001367
      0.40136      0.62937      4.11436        -0.000110     -0.000950     -0.001169
      8.32132      7.02115      9.83976         0.000164      0.000948     -0.001379
      0.71609      4.85159      3.46300        -0.000558      0.002270      0.001867
      8.00658      2.79893      9.18840         0.000665     -0.002410      0.001266
      5.07743      6.62420      3.46300        -0.000348      0.016503      0.009937
      3.64524      1.02633      9.18840         0.000759      0.002657      0.001198
      0.74117      3.15247      3.13074        -0.002922      0.007643      0.008175
      7.98150      4.49805      8.85614         0.002591     -0.007241      0.007339
      5.10251      0.67279      3.13074        -0.002633     -0.007656      0.007509
      3.62016      6.97773      8.85614         0.002757      0.006901      0.007073
      1.38574      3.72703      4.60455        -0.001338      0.003088     -0.005874
      7.33694      3.92350     10.32994         0.003218     -0.003013     -0.008086
      5.74708      0.09823      4.60455        -0.001639     -0.003812     -0.005540
      2.97560      7.55229     10.32994         0.002947      0.002801     -0.007407
      7.95018      4.68042      4.99747         0.003077     -0.003950     -0.001036
      0.77249      2.97011     10.72287        -0.003600      0.003791     -0.001611
      3.58884      6.79537      4.99747         0.006544     -0.003832      0.000132
      5.13383      0.85515     10.72287        -0.003449     -0.003763     -0.001700
      8.13240      3.03149      5.17369        -0.001106      0.006545     -0.003776
      0.59027      4.61903     10.89909         0.000740     -0.007055     -0.004117
      3.77106      0.79377      5.17369        -0.000040     -0.006256     -0.004534
      4.95161      6.85675     10.89909         0.000796      0.007110     -0.004325
      0.63090      3.88174      3.88237         0.009491     -0.005467     -0.001888
      8.09177      3.76879      9.60776        -0.009478      0.005408     -0.000741
      4.99224      7.59405      3.88237         0.008260     -0.003858     -0.004786
      3.73043      0.05648      9.60776        -0.009406     -0.005302     -0.000839
      8.04581      3.79255      4.47702        -0.011111     -0.003400      0.001917
      0.67686      3.85797     10.20242         0.010583      0.004181      0.003947
      3.68447      0.03271      4.47702        -0.012533      0.007961      0.001839
      5.03820      7.61781     10.20242         0.010390     -0.004147      0.003583
      4.72373      3.82033      1.26521        -0.001404     -0.009194     -0.025497
      3.99894      3.83020      6.99060         0.004802      0.008415     -0.024911
      0.36239      0.00493      1.26521         0.000674     -0.000275     -0.001660
      8.36028      7.64559      6.99060        -0.001016      0.000165     -0.001730
 -----------------------------------------------------------------------------------
    total drift:                                0.000414      0.000364     -0.158265


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.61977926 eV

  energy  without entropy=     -482.63703096  energy(sigma->0) =     -482.62552983

 d Force =-0.6390017E-04[-0.853E-02, 0.840E-02]  d Energy =-0.4597064E-04-0.179E-04
 d Force =-0.6792072E-01[-0.130E+00,-0.591E-02]  d Ewald  =-0.6793223E-01 0.115E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  33/ 66
  Displacement:        2/  2
  Total:              66/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.92: real time    0.92
     LOOP+:  cpu time   46.31: real time   49.77


----------------------------------------- Iteration   68(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.92: real time    4.93
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.02: real time    5.03

 eigenvalue-minimisations  :  4056
 total energy-change (2. order) :-0.1725317E-02  (-0.1407086E-01)
 number of electron     312.0020657 magnetization 
 augmentation part       51.5866595 magnetization 

 Broyden mixing:
  rms(total) = 0.12175E-01    rms(broyden)= 0.12149E-01
  rms(prec ) = 0.14203E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.37383899
  -Hartree energ DENC   =    -10132.33974693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32721323
  PAW double counting   =     28141.68557522   -28902.82601391
  entropy T*S    EENTRO =         0.01725178
  eigenvalues    EBANDS =     -2544.50114293
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62150406 eV

  energy without entropy =     -482.63875583  energy(sigma->0) =     -482.62725465


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   68(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.65: real time    5.65
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.73: real time    5.81

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) :-0.1205982E-03  (-0.3532475E-03)
 number of electron     312.0020657 magnetization 
 augmentation part       51.5864979 magnetization 

 Broyden mixing:
  rms(total) = 0.75555E-02    rms(broyden)= 0.75537E-02
  rms(prec ) = 0.86307E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5112
  1.5112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.37383899
  -Hartree energ DENC   =    -10132.32333715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32594957
  PAW double counting   =     28141.24705884   -28902.38769367
  entropy T*S    EENTRO =         0.01724329
  eigenvalues    EBANDS =     -2544.51620502
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62162466 eV

  energy without entropy =     -482.63886795  energy(sigma->0) =     -482.62737242


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   68(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.76: real time    5.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.84: real time    5.86

 eigenvalue-minimisations  :  5040
 total energy-change (2. order) : 0.7449035E-04  (-0.1752418E-04)
 number of electron     312.0020657 magnetization 
 augmentation part       51.5864712 magnetization 

 Broyden mixing:
  rms(total) = 0.30143E-02    rms(broyden)= 0.30128E-02
  rms(prec ) = 0.35344E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5392
  0.8163  2.2622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.37383899
  -Hartree energ DENC   =    -10132.30065717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32445596
  PAW double counting   =     28140.85609827   -28901.99491559
  entropy T*S    EENTRO =         0.01724729
  eigenvalues    EBANDS =     -2544.53913840
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62155017 eV

  energy without entropy =     -482.63879745  energy(sigma->0) =     -482.62729926


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   68(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.78: real time    5.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.86: real time    5.87

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) : 0.1028259E-04  (-0.5709647E-05)
 number of electron     312.0020657 magnetization 
 augmentation part       51.5865527 magnetization 

 Broyden mixing:
  rms(total) = 0.98718E-03    rms(broyden)= 0.98625E-03
  rms(prec ) = 0.12015E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3852
  2.2764  0.9396  0.9396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.37383899
  -Hartree energ DENC   =    -10132.28905088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32363767
  PAW double counting   =     28140.61436389   -28901.75219392
  entropy T*S    EENTRO =         0.01725286
  eigenvalues    EBANDS =     -2544.55090898
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62153988 eV

  energy without entropy =     -482.63879275  energy(sigma->0) =     -482.62729084


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   68(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.63: real time    5.63
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.71: real time    5.72

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) : 0.6062237E-07  (-0.1329259E-05)
 number of electron     312.0020657 magnetization 
 augmentation part       51.5865544 magnetization 

 Broyden mixing:
  rms(total) = 0.55461E-03    rms(broyden)= 0.55403E-03
  rms(prec ) = 0.66397E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3446
  2.2825  1.3230  0.8864  0.8864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.37383899
  -Hartree energ DENC   =    -10132.29509421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32397490
  PAW double counting   =     28140.55124361   -28901.68949237
  entropy T*S    EENTRO =         0.01725032
  eigenvalues    EBANDS =     -2544.54478156
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62153982 eV

  energy without entropy =     -482.63879014  energy(sigma->0) =     -482.62728993


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   68(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.41: real time    6.42
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.45: real time    6.47

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) :-0.4406093E-07  (-0.2202639E-06)
 number of electron     312.0020657 magnetization 
 augmentation part       51.5865544 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.37383899
  -Hartree energ DENC   =    -10132.29890255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32416339
  PAW double counting   =     28140.51725332   -28901.65631006
  entropy T*S    EENTRO =         0.01724824
  eigenvalues    EBANDS =     -2544.54035171
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62153987 eV

  energy without entropy =     -482.63878811  energy(sigma->0) =     -482.62728928


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8672
   2-  1s   -505.8691
   3-  1s   -505.8699
   4-  1s   -505.8692
   5-  1s   -506.0311
   6-  1s   -506.0269
   7-  1s   -506.0278
   8-  1s   -506.0268
   9-  1s   -506.0314
  10-  1s   -506.0319
  11-  1s   -506.0321
  12-  1s   -506.0321
  13-  1s   -506.1458
  14-  1s   -506.1469
  15-  1s   -506.1471
  16-  1s   -506.1469
  17-  1s   -505.9740
  18-  1s   -505.9740
  19-  1s   -505.9741
  20-  1s   -505.9739
  21-  1s   -505.9162
  22-  1s   -505.9168
  23-  1s   -505.9166
  24-  1s   -505.9164
  25-  1s   -267.2668
  26-  1s   -267.2572
  27-  1s   -267.2579
  28-  1s   -267.2572
  29-  1s   -267.3730
  30-  1s   -267.3740
  31-  1s   -267.3742
  32-  1s   -267.3742
  33-  1s   -267.2751
  34-  1s   -267.2753
  35-  1s   -267.2753
  36-  1s   -267.2751
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3153
  70-  1s   -378.3143
  71-  1s   -378.3145
  72-  1s   -378.3141
  73-  1s   -376.6145
  74-  1s   -376.6138
  75-  1s   -376.6135
  76-  1s   -376.6142
  77-  1s  -9518.5435  2s  -1151.9876  2p   -997.6378  3s   -123.5719  3p    -77.7692
     
  78-  1s  -9518.5432  2s  -1151.9872  2p   -997.6375  3s   -123.5716  3p    -77.7690
     
  79-  1s  -9518.5431  2s  -1151.9871  2p   -997.6374  3s   -123.5716  3p    -77.7690
     
  80-  1s  -9518.5435  2s  -1151.9876  2p   -997.6379  3s   -123.5719  3p    -77.7693
     

 E-fermi :  -0.6834     XC(G=0):  -8.6686     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0694      2.00000
      2     -22.0258      2.00000
      3     -21.9416      2.00000
      4     -21.9396      2.00000
      5     -21.8684      2.00000
      6     -21.8677      2.00000
      7     -21.8351      2.00000
      8     -21.8231      2.00000
      9     -21.8087      2.00000
     10     -21.7902      2.00000
     11     -21.7844      2.00000
     12     -21.7674      2.00000
     13     -20.0417      2.00000
     14     -20.0345      2.00000
     15     -20.0317      2.00000
     16     -20.0311      2.00000
     17     -19.8456      2.00000
     18     -19.7949      2.00000
     19     -19.6583      2.00000
     20     -19.6539      2.00000
     21     -19.5995      2.00000
     22     -19.5812      2.00000
     23     -19.5562      2.00000
     24     -19.5426      2.00000
     25     -19.5184      2.00000
     26     -19.4685      2.00000
     27     -19.4676      2.00000
     28     -19.4652      2.00000
     29     -14.4694      2.00000
     30     -14.4683      2.00000
     31     -14.4617      2.00000
     32     -14.4609      2.00000
     33      -9.9370      2.00000
     34      -9.8826      2.00000
     35      -9.8629      2.00000
     36      -9.8051      2.00000
     37      -9.7395      2.00000
     38      -9.6702      2.00000
     39      -9.5952      2.00000
     40      -9.5903      2.00000
     41      -9.2681      2.00000
     42      -9.1499      2.00000
     43      -9.1291      2.00000
     44      -9.0375      2.00000
     45      -8.5983      2.00000
     46      -8.5968      2.00000
     47      -8.5917      2.00000
     48      -8.5708      2.00000
     49      -8.5222      2.00000
     50      -8.5194      2.00000
     51      -8.2618      2.00000
     52      -8.2448      2.00000
     53      -8.2317      2.00000
     54      -8.2245      2.00000
     55      -7.8152      2.00000
     56      -7.6450      2.00000
     57      -7.6275      2.00000
     58      -7.6085      2.00000
     59      -7.5383      2.00000
     60      -7.4424      2.00000
     61      -7.4294      2.00000
     62      -7.4194      2.00000
     63      -7.3520      2.00000
     64      -7.3359      2.00000
     65      -7.1526      2.00000
     66      -7.1363      2.00000
     67      -7.1293      2.00000
     68      -7.0480      2.00000
     69      -6.8060      2.00000
     70      -6.7701      2.00000
     71      -6.7393      2.00000
     72      -6.7287      2.00000
     73      -6.6527      2.00000
     74      -6.5490      2.00000
     75      -6.4861      2.00000
     76      -6.3973      2.00000
     77      -6.2661      2.00000
     78      -6.2071      2.00000
     79      -6.1101      2.00000
     80      -6.0829      2.00000
     81      -6.0536      2.00000
     82      -5.9077      2.00000
     83      -5.7575      2.00000
     84      -5.7157      2.00000
     85      -5.6812      2.00000
     86      -5.5977      2.00000
     87      -5.5753      2.00000
     88      -5.5552      2.00000
     89      -5.4953      2.00000
     90      -5.4483      2.00000
     91      -5.4179      2.00000
     92      -5.4025      2.00000
     93      -5.3016      2.00000
     94      -5.2337      2.00000
     95      -5.1431      2.00000
     96      -5.0656      2.00000
     97      -4.9867      2.00000
     98      -4.9594      2.00000
     99      -4.8247      2.00000
    100      -4.7698      2.00000
    101      -4.7550      2.00000
    102      -4.6331      2.00000
    103      -4.5853      2.00000
    104      -4.5692      2.00000
    105      -4.5183      2.00000
    106      -4.4821      2.00000
    107      -4.4394      2.00000
    108      -4.4193      2.00000
    109      -4.2607      2.00000
    110      -4.2432      2.00000
    111      -4.2038      2.00000
    112      -4.1354      2.00000
    113      -4.0993      2.00000
    114      -3.8960      2.00000
    115      -3.7723      2.00000
    116      -3.7671      2.00000
    117      -3.7465      2.00000
    118      -3.3499      2.00000
    119      -2.9823      2.00000
    120      -2.8445      2.00000
    121      -2.8105      2.00000
    122      -2.7218      2.00000
    123      -2.6722      2.00000
    124      -2.6624      2.00000
    125      -2.5901      2.00000
    126      -2.5051      2.00000
    127      -2.4765      2.00000
    128      -2.4439      2.00000
    129      -2.3611      2.00000
    130      -2.3132      2.00000
    131      -2.2925      2.00000
    132      -2.2896      2.00000
    133      -2.2028      2.00000
    134      -2.1682      2.00000
    135      -2.1078      2.00000
    136      -2.0874      2.00000
    137      -2.0759      2.00000
    138      -2.0560      2.00000
    139      -1.8706      2.00000
    140      -1.8643      2.00000
    141      -1.8266      2.00000
    142      -1.6530      2.00000
    143      -1.6412      2.00000
    144      -1.6303      2.00000
    145      -1.3518      2.00000
    146      -1.3061      2.00000
    147      -1.3055      2.00000
    148      -1.2425      2.00000
    149      -1.2413      2.00000
    150      -1.2140      2.00000
    151      -1.1648      2.00000
    152      -1.0574      2.00000
    153      -1.0272      2.00001
    154      -0.8157      2.06830
    155      -0.7469      1.87085
    156      -0.6972      1.23212
    157       3.5928      0.00000
    158       3.6316      0.00000
    159       3.6916      0.00000
    160       3.7630      0.00000
    161       3.7826      0.00000
    162       3.8889      0.00000
    163       4.0247      0.00000
    164       4.0735      0.00000
    165       4.1129      0.00000
    166       4.1259      0.00000
    167       4.2118      0.00000
    168       4.3918      0.00000
    169       4.6194      0.00000
    170       5.1042      0.00000
    171       5.7007      0.00000
    172       5.8604      0.00000
    173       6.0739      0.00000
    174       6.1381      0.00000
    175       6.3194      0.00000
    176       6.3978      0.00000
    177       6.5796      0.00000
    178       6.5959      0.00000
    179       6.7134      0.00000
    180       6.7667      0.00000
    181       6.8683      0.00000
    182       7.1118      0.00000
    183       7.1311      0.00000
    184       7.4107      0.00000
    185       7.4686      0.00000
    186       7.6081      0.00000
    187       7.7291      0.00000
    188       7.7432      0.00000
    189       7.8673      0.00000
    190       7.9213      0.00000
    191       8.0119      0.00000
    192       8.2295      0.00000
    193       8.2317      0.00000
    194       8.2649      0.00000
    195       8.3170      0.00000
    196       8.4374      0.00000
    197       8.5587      0.00000
    198       8.7078      0.00000
    199       8.7359      0.00000
    200       8.7646      0.00000
    201       8.9228      0.00000
    202       9.0862      0.00000
    203       9.2586      0.00000
    204       9.2760      0.00000
    205       9.2801      0.00000
    206       9.3790      0.00000
    207       9.4426      0.00000
    208       9.5959      0.00000
    209       9.7439      0.00000
    210       9.7470      0.00000
    211       9.7593      0.00000
    212       9.9033      0.00000
    213       9.9967      0.00000
    214      10.1703      0.00000
    215      10.1790      0.00000
    216      10.1918      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0432      2.00000
      2     -22.0046      2.00000
      3     -21.9828      2.00000
      4     -21.9602      2.00000
      5     -21.8562      2.00000
      6     -21.8537      2.00000
      7     -21.8360      2.00000
      8     -21.8296      2.00000
      9     -21.8071      2.00000
     10     -21.7998      2.00000
     11     -21.7817      2.00000
     12     -21.7717      2.00000
     13     -20.0388      2.00000
     14     -20.0342      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8036      2.00000
     18     -19.7601      2.00000
     19     -19.7128      2.00000
     20     -19.6907      2.00000
     21     -19.5784      2.00000
     22     -19.5608      2.00000
     23     -19.5502      2.00000
     24     -19.5419      2.00000
     25     -19.5154      2.00000
     26     -19.4891      2.00000
     27     -19.4734      2.00000
     28     -19.4720      2.00000
     29     -14.4674      2.00000
     30     -14.4663      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9208      2.00000
     34      -9.8908      2.00000
     35      -9.8378      2.00000
     36      -9.8093      2.00000
     37      -9.7172      2.00000
     38      -9.6557      2.00000
     39      -9.6406      2.00000
     40      -9.6167      2.00000
     41      -9.2372      2.00000
     42      -9.1790      2.00000
     43      -9.0561      2.00000
     44      -9.0228      2.00000
     45      -8.6118      2.00000
     46      -8.6029      2.00000
     47      -8.5882      2.00000
     48      -8.5780      2.00000
     49      -8.4764      2.00000
     50      -8.4169      2.00000
     51      -8.3000      2.00000
     52      -8.2588      2.00000
     53      -8.2430      2.00000
     54      -8.1901      2.00000
     55      -8.1107      2.00000
     56      -7.9641      2.00000
     57      -7.5914      2.00000
     58      -7.5272      2.00000
     59      -7.4515      2.00000
     60      -7.4184      2.00000
     61      -7.4177      2.00000
     62      -7.3912      2.00000
     63      -7.3866      2.00000
     64      -7.3544      2.00000
     65      -7.1426      2.00000
     66      -7.1295      2.00000
     67      -7.0798      2.00000
     68      -7.0568      2.00000
     69      -6.7837      2.00000
     70      -6.7302      2.00000
     71      -6.6842      2.00000
     72      -6.6361      2.00000
     73      -6.5885      2.00000
     74      -6.5627      2.00000
     75      -6.4219      2.00000
     76      -6.3953      2.00000
     77      -6.3064      2.00000
     78      -6.2468      2.00000
     79      -6.2126      2.00000
     80      -6.1388      2.00000
     81      -5.9828      2.00000
     82      -5.8485      2.00000
     83      -5.8424      2.00000
     84      -5.7269      2.00000
     85      -5.6901      2.00000
     86      -5.6155      2.00000
     87      -5.5823      2.00000
     88      -5.5565      2.00000
     89      -5.5081      2.00000
     90      -5.4914      2.00000
     91      -5.4291      2.00000
     92      -5.4173      2.00000
     93      -5.1947      2.00000
     94      -5.1612      2.00000
     95      -5.1484      2.00000
     96      -5.0744      2.00000
     97      -4.8649      2.00000
     98      -4.8112      2.00000
     99      -4.7858      2.00000
    100      -4.6900      2.00000
    101      -4.6794      2.00000
    102      -4.6264      2.00000
    103      -4.6242      2.00000
    104      -4.5685      2.00000
    105      -4.5652      2.00000
    106      -4.5117      2.00000
    107      -4.4949      2.00000
    108      -4.4376      2.00000
    109      -4.2508      2.00000
    110      -4.2289      2.00000
    111      -4.1595      2.00000
    112      -4.1437      2.00000
    113      -4.1036      2.00000
    114      -4.0446      2.00000
    115      -4.0238      2.00000
    116      -3.9784      2.00000
    117      -3.6306      2.00000
    118      -3.2887      2.00000
    119      -3.2719      2.00000
    120      -3.1071      2.00000
    121      -2.6446      2.00000
    122      -2.6421      2.00000
    123      -2.5922      2.00000
    124      -2.5396      2.00000
    125      -2.4782      2.00000
    126      -2.4319      2.00000
    127      -2.3995      2.00000
    128      -2.3957      2.00000
    129      -2.3098      2.00000
    130      -2.2701      2.00000
    131      -2.2415      2.00000
    132      -2.2003      2.00000
    133      -2.1931      2.00000
    134      -2.1640      2.00000
    135      -2.1448      2.00000
    136      -2.1196      2.00000
    137      -2.0771      2.00000
    138      -2.0135      2.00000
    139      -1.9757      2.00000
    140      -1.8597      2.00000
    141      -1.8552      2.00000
    142      -1.7260      2.00000
    143      -1.6655      2.00000
    144      -1.6591      2.00000
    145      -1.3640      2.00000
    146      -1.2940      2.00000
    147      -1.2853      2.00000
    148      -1.2706      2.00000
    149      -1.1882      2.00000
    150      -1.1797      2.00000
    151      -1.0917      2.00000
    152      -1.0400      2.00001
    153      -0.9923      2.00011
    154      -0.9055      2.00733
    155      -0.8504      2.03973
    156      -0.8218      2.06470
    157       3.6026      0.00000
    158       3.6734      0.00000
    159       3.7487      0.00000
    160       3.8154      0.00000
    161       3.8481      0.00000
    162       3.8714      0.00000
    163       3.9511      0.00000
    164       3.9864      0.00000
    165       4.0918      0.00000
    166       4.1528      0.00000
    167       4.2196      0.00000
    168       4.3336      0.00000
    169       4.8234      0.00000
    170       5.2864      0.00000
    171       5.2945      0.00000
    172       5.6497      0.00000
    173       6.0300      0.00000
    174       6.0900      0.00000
    175       6.2618      0.00000
    176       6.3020      0.00000
    177       6.5862      0.00000
    178       6.6037      0.00000
    179       6.7450      0.00000
    180       6.8522      0.00000
    181       6.9324      0.00000
    182       7.0511      0.00000
    183       7.1388      0.00000
    184       7.2958      0.00000
    185       7.4422      0.00000
    186       7.5841      0.00000
    187       7.6261      0.00000
    188       7.8722      0.00000
    189       7.9645      0.00000
    190       7.9940      0.00000
    191       8.1630      0.00000
    192       8.1972      0.00000
    193       8.3441      0.00000
    194       8.4206      0.00000
    195       8.4644      0.00000
    196       8.5283      0.00000
    197       8.6286      0.00000
    198       8.7012      0.00000
    199       8.7913      0.00000
    200       8.9025      0.00000
    201       8.9999      0.00000
    202       9.1242      0.00000
    203       9.1617      0.00000
    204       9.2238      0.00000
    205       9.2469      0.00000
    206       9.2973      0.00000
    207       9.3229      0.00000
    208       9.5387      0.00000
    209       9.6529      0.00000
    210       9.7172      0.00000
    211       9.9637      0.00000
    212      10.0199      0.00000
    213      10.0657      0.00000
    214      10.0994      0.00000
    215      10.1427      0.00000
    216      10.1572      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0388      2.00000
      2     -22.0116      2.00000
      3     -21.9325      2.00000
      4     -21.9310      2.00000
      5     -21.9005      2.00000
      6     -21.8937      2.00000
      7     -21.8297      2.00000
      8     -21.8238      2.00000
      9     -21.8069      2.00000
     10     -21.7993      2.00000
     11     -21.7889      2.00000
     12     -21.7741      2.00000
     13     -20.0365      2.00000
     14     -20.0330      2.00000
     15     -20.0318      2.00000
     16     -20.0317      2.00000
     17     -19.8130      2.00000
     18     -19.7780      2.00000
     19     -19.6554      2.00000
     20     -19.6462      2.00000
     21     -19.6374      2.00000
     22     -19.6329      2.00000
     23     -19.5344      2.00000
     24     -19.5311      2.00000
     25     -19.4988      2.00000
     26     -19.4783      2.00000
     27     -19.4733      2.00000
     28     -19.4713      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4632      2.00000
     32     -14.4627      2.00000
     33      -9.8449      2.00000
     34      -9.7944      2.00000
     35      -9.7731      2.00000
     36      -9.7055      2.00000
     37      -9.6721      2.00000
     38      -9.6370      2.00000
     39      -9.5732      2.00000
     40      -9.5248      2.00000
     41      -9.4197      2.00000
     42      -9.2915      2.00000
     43      -9.2422      2.00000
     44      -9.2014      2.00000
     45      -8.7073      2.00000
     46      -8.6968      2.00000
     47      -8.5779      2.00000
     48      -8.5747      2.00000
     49      -8.4437      2.00000
     50      -8.4288      2.00000
     51      -8.2642      2.00000
     52      -8.2582      2.00000
     53      -8.2115      2.00000
     54      -8.1834      2.00000
     55      -8.0535      2.00000
     56      -7.9379      2.00000
     57      -7.5535      2.00000
     58      -7.5174      2.00000
     59      -7.4885      2.00000
     60      -7.4616      2.00000
     61      -7.4227      2.00000
     62      -7.3791      2.00000
     63      -7.3588      2.00000
     64      -7.3423      2.00000
     65      -7.1017      2.00000
     66      -7.0995      2.00000
     67      -7.0721      2.00000
     68      -7.0371      2.00000
     69      -6.7313      2.00000
     70      -6.6751      2.00000
     71      -6.6706      2.00000
     72      -6.6218      2.00000
     73      -6.5950      2.00000
     74      -6.5838      2.00000
     75      -6.4890      2.00000
     76      -6.4865      2.00000
     77      -6.3051      2.00000
     78      -6.3005      2.00000
     79      -6.2250      2.00000
     80      -6.2186      2.00000
     81      -6.0019      2.00000
     82      -5.9202      2.00000
     83      -5.7781      2.00000
     84      -5.7511      2.00000
     85      -5.6538      2.00000
     86      -5.5923      2.00000
     87      -5.5794      2.00000
     88      -5.5469      2.00000
     89      -5.5109      2.00000
     90      -5.4607      2.00000
     91      -5.4116      2.00000
     92      -5.3730      2.00000
     93      -5.2123      2.00000
     94      -5.1964      2.00000
     95      -5.0997      2.00000
     96      -5.0973      2.00000
     97      -4.8521      2.00000
     98      -4.8305      2.00000
     99      -4.7711      2.00000
    100      -4.7234      2.00000
    101      -4.6762      2.00000
    102      -4.6628      2.00000
    103      -4.6124      2.00000
    104      -4.5614      2.00000
    105      -4.5480      2.00000
    106      -4.5125      2.00000
    107      -4.4853      2.00000
    108      -4.4492      2.00000
    109      -4.2619      2.00000
    110      -4.2407      2.00000
    111      -4.2063      2.00000
    112      -4.2027      2.00000
    113      -4.1599      2.00000
    114      -4.0605      2.00000
    115      -4.0583      2.00000
    116      -4.0022      2.00000
    117      -3.4909      2.00000
    118      -3.2128      2.00000
    119      -3.0638      2.00000
    120      -2.9916      2.00000
    121      -2.6184      2.00000
    122      -2.6127      2.00000
    123      -2.5434      2.00000
    124      -2.5337      2.00000
    125      -2.4468      2.00000
    126      -2.4230      2.00000
    127      -2.4095      2.00000
    128      -2.3027      2.00000
    129      -2.3021      2.00000
    130      -2.2637      2.00000
    131      -2.2497      2.00000
    132      -2.1938      2.00000
    133      -2.1837      2.00000
    134      -2.1643      2.00000
    135      -2.1169      2.00000
    136      -2.1049      2.00000
    137      -2.0173      2.00000
    138      -2.0169      2.00000
    139      -1.9465      2.00000
    140      -1.9212      2.00000
    141      -1.8354      2.00000
    142      -1.8173      2.00000
    143      -1.7743      2.00000
    144      -1.7216      2.00000
    145      -1.4767      2.00000
    146      -1.4475      2.00000
    147      -1.2744      2.00000
    148      -1.2672      2.00000
    149      -1.1780      2.00000
    150      -1.1454      2.00000
    151      -1.0647      2.00000
    152      -1.0282      2.00001
    153      -1.0067      2.00005
    154      -0.8851      2.01512
    155      -0.8639      2.02844
    156      -0.8228      2.06393
    157       3.5486      0.00000
    158       3.5732      0.00000
    159       3.7215      0.00000
    160       3.7606      0.00000
    161       3.8021      0.00000
    162       3.8603      0.00000
    163       3.9232      0.00000
    164       3.9592      0.00000
    165       4.1968      0.00000
    166       4.2072      0.00000
    167       4.2899      0.00000
    168       4.3674      0.00000
    169       4.9105      0.00000
    170       5.3494      0.00000
    171       5.5831      0.00000
    172       5.7675      0.00000
    173       6.0280      0.00000
    174       6.1442      0.00000
    175       6.1572      0.00000
    176       6.3174      0.00000
    177       6.3354      0.00000
    178       6.4099      0.00000
    179       6.5730      0.00000
    180       6.7095      0.00000
    181       6.9474      0.00000
    182       6.9751      0.00000
    183       7.1224      0.00000
    184       7.1951      0.00000
    185       7.6624      0.00000
    186       7.6812      0.00000
    187       7.8113      0.00000
    188       7.9207      0.00000
    189       7.9334      0.00000
    190       8.0555      0.00000
    191       8.0896      0.00000
    192       8.1274      0.00000
    193       8.2223      0.00000
    194       8.2393      0.00000
    195       8.3934      0.00000
    196       8.5065      0.00000
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    198       8.6672      0.00000
    199       8.8129      0.00000
    200       8.8987      0.00000
    201       8.9012      0.00000
    202       9.0837      0.00000
    203       9.1805      0.00000
    204       9.2043      0.00000
    205       9.2512      0.00000
    206       9.4702      0.00000
    207       9.5537      0.00000
    208       9.6823      0.00000
    209       9.7504      0.00000
    210       9.8043      0.00000
    211       9.8842      0.00000
    212       9.9215      0.00000
    213       9.9908      0.00000
    214      10.0873      0.00000
    215      10.1245      0.00000
    216      10.2163      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0169      2.00000
      2     -21.9937      2.00000
      3     -21.9657      2.00000
      4     -21.9524      2.00000
      5     -21.8781      2.00000
      6     -21.8762      2.00000
      7     -21.8426      2.00000
      8     -21.8356      2.00000
      9     -21.8123      2.00000
     10     -21.8013      2.00000
     11     -21.7853      2.00000
     12     -21.7759      2.00000
     13     -20.0353      2.00000
     14     -20.0333      2.00000
     15     -20.0323      2.00000
     16     -20.0315      2.00000
     17     -19.7780      2.00000
     18     -19.7493      2.00000
     19     -19.6997      2.00000
     20     -19.6826      2.00000
     21     -19.6026      2.00000
     22     -19.6016      2.00000
     23     -19.5474      2.00000
     24     -19.5452      2.00000
     25     -19.5063      2.00000
     26     -19.5010      2.00000
     27     -19.4689      2.00000
     28     -19.4641      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8352      2.00000
     34      -9.8053      2.00000
     35      -9.7554      2.00000
     36      -9.7143      2.00000
     37      -9.6367      2.00000
     38      -9.6247      2.00000
     39      -9.5851      2.00000
     40      -9.5567      2.00000
     41      -9.3818      2.00000
     42      -9.2975      2.00000
     43      -9.2646      2.00000
     44      -9.2176      2.00000
     45      -8.7178      2.00000
     46      -8.7064      2.00000
     47      -8.5844      2.00000
     48      -8.5759      2.00000
     49      -8.4110      2.00000
     50      -8.3598      2.00000
     51      -8.3024      2.00000
     52      -8.2770      2.00000
     53      -8.2101      2.00000
     54      -8.1345      2.00000
     55      -8.1127      2.00000
     56      -7.9862      2.00000
     57      -7.5380      2.00000
     58      -7.5190      2.00000
     59      -7.4925      2.00000
     60      -7.4696      2.00000
     61      -7.3985      2.00000
     62      -7.3754      2.00000
     63      -7.3631      2.00000
     64      -7.3443      2.00000
     65      -7.0976      2.00000
     66      -7.0902      2.00000
     67      -7.0759      2.00000
     68      -7.0467      2.00000
     69      -6.7522      2.00000
     70      -6.6882      2.00000
     71      -6.6772      2.00000
     72      -6.6446      2.00000
     73      -6.5743      2.00000
     74      -6.5547      2.00000
     75      -6.4768      2.00000
     76      -6.4297      2.00000
     77      -6.3225      2.00000
     78      -6.3089      2.00000
     79      -6.2452      2.00000
     80      -6.2017      2.00000
     81      -5.9884      2.00000
     82      -5.9264      2.00000
     83      -5.8106      2.00000
     84      -5.7785      2.00000
     85      -5.6411      2.00000
     86      -5.6084      2.00000
     87      -5.5736      2.00000
     88      -5.5393      2.00000
     89      -5.5034      2.00000
     90      -5.4850      2.00000
     91      -5.4171      2.00000
     92      -5.3655      2.00000
     93      -5.2237      2.00000
     94      -5.1640      2.00000
     95      -5.1188      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7762      2.00000
    100      -4.7383      2.00000
    101      -4.6967      2.00000
    102      -4.6694      2.00000
    103      -4.6253      2.00000
    104      -4.6130      2.00000
    105      -4.5835      2.00000
    106      -4.5139      2.00000
    107      -4.4627      2.00000
    108      -4.4262      2.00000
    109      -4.2660      2.00000
    110      -4.2484      2.00000
    111      -4.2409      2.00000
    112      -4.2167      2.00000
    113      -4.1151      2.00000
    114      -4.0407      2.00000
    115      -4.0113      2.00000
    116      -3.8818      2.00000
    117      -3.3345      2.00000
    118      -3.1312      2.00000
    119      -2.9353      2.00000
    120      -2.8808      2.00000
    121      -2.8042      2.00000
    122      -2.7640      2.00000
    123      -2.6219      2.00000
    124      -2.5355      2.00000
    125      -2.4783      2.00000
    126      -2.4232      2.00000
    127      -2.3659      2.00000
    128      -2.3337      2.00000
    129      -2.2980      2.00000
    130      -2.2733      2.00000
    131      -2.2435      2.00000
    132      -2.2124      2.00000
    133      -2.1745      2.00000
    134      -2.1129      2.00000
    135      -2.0781      2.00000
    136      -2.0487      2.00000
    137      -2.0133      2.00000
    138      -1.9909      2.00000
    139      -1.9607      2.00000
    140      -1.9287      2.00000
    141      -1.8608      2.00000
    142      -1.8001      2.00000
    143      -1.7548      2.00000
    144      -1.7386      2.00000
    145      -1.4825      2.00000
    146      -1.4482      2.00000
    147      -1.3474      2.00000
    148      -1.2882      2.00000
    149      -1.2334      2.00000
    150      -1.1689      2.00000
    151      -1.1335      2.00000
    152      -1.1053      2.00000
    153      -0.9560      2.00079
    154      -0.8919      2.01204
    155      -0.8301      2.05815
    156      -0.7745      2.02664
    157       3.5958      0.00000
    158       3.6409      0.00000
    159       3.7016      0.00000
    160       3.7621      0.00000
    161       3.8259      0.00000
    162       3.8757      0.00000
    163       3.9050      0.00000
    164       3.9478      0.00000
    165       4.1306      0.00000
    166       4.2150      0.00000
    167       4.2626      0.00000
    168       4.3309      0.00000
    169       5.0681      0.00000
    170       5.4352      0.00000
    171       5.5033      0.00000
    172       5.7110      0.00000
    173       5.8466      0.00000
    174       5.9908      0.00000
    175       6.0465      0.00000
    176       6.1659      0.00000
    177       6.3456      0.00000
    178       6.3966      0.00000
    179       6.4610      0.00000
    180       6.6029      0.00000
    181       7.0536      0.00000
    182       7.1058      0.00000
    183       7.2679      0.00000
    184       7.3396      0.00000
    185       7.6648      0.00000
    186       7.7632      0.00000
    187       7.8531      0.00000
    188       7.9493      0.00000
    189       8.0365      0.00000
    190       8.0693      0.00000
    191       8.1390      0.00000
    192       8.2203      0.00000
    193       8.3404      0.00000
    194       8.3691      0.00000
    195       8.4283      0.00000
    196       8.4781      0.00000
    197       8.6127      0.00000
    198       8.6652      0.00000
    199       8.8263      0.00000
    200       8.9430      0.00000
    201       9.0516      0.00000
    202       9.1140      0.00000
    203       9.1666      0.00000
    204       9.2751      0.00000
    205       9.3031      0.00000
    206       9.4120      0.00000
    207       9.5104      0.00000
    208       9.5713      0.00000
    209       9.6615      0.00000
    210       9.7462      0.00000
    211       9.8140      0.00000
    212       9.8986      0.00000
    213       9.9864      0.00000
    214      10.0323      0.00000
    215      10.1084      0.00000
    216      10.1510      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0432      2.00000
      2     -22.0046      2.00000
      3     -21.9828      2.00000
      4     -21.9602      2.00000
      5     -21.8561      2.00000
      6     -21.8538      2.00000
      7     -21.8361      2.00000
      8     -21.8296      2.00000
      9     -21.8071      2.00000
     10     -21.7998      2.00000
     11     -21.7817      2.00000
     12     -21.7717      2.00000
     13     -20.0388      2.00000
     14     -20.0342      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8036      2.00000
     18     -19.7601      2.00000
     19     -19.7128      2.00000
     20     -19.6907      2.00000
     21     -19.5784      2.00000
     22     -19.5608      2.00000
     23     -19.5502      2.00000
     24     -19.5419      2.00000
     25     -19.5154      2.00000
     26     -19.4891      2.00000
     27     -19.4734      2.00000
     28     -19.4720      2.00000
     29     -14.4674      2.00000
     30     -14.4663      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9208      2.00000
     34      -9.8909      2.00000
     35      -9.8377      2.00000
     36      -9.8094      2.00000
     37      -9.7170      2.00000
     38      -9.6559      2.00000
     39      -9.6404      2.00000
     40      -9.6169      2.00000
     41      -9.2371      2.00000
     42      -9.1792      2.00000
     43      -9.0559      2.00000
     44      -9.0229      2.00000
     45      -8.6121      2.00000
     46      -8.6027      2.00000
     47      -8.5880      2.00000
     48      -8.5781      2.00000
     49      -8.4768      2.00000
     50      -8.4163      2.00000
     51      -8.2999      2.00000
     52      -8.2590      2.00000
     53      -8.2433      2.00000
     54      -8.1901      2.00000
     55      -8.1108      2.00000
     56      -7.9640      2.00000
     57      -7.5913      2.00000
     58      -7.5273      2.00000
     59      -7.4516      2.00000
     60      -7.4185      2.00000
     61      -7.4179      2.00000
     62      -7.3910      2.00000
     63      -7.3864      2.00000
     64      -7.3546      2.00000
     65      -7.1427      2.00000
     66      -7.1294      2.00000
     67      -7.0795      2.00000
     68      -7.0570      2.00000
     69      -6.7838      2.00000
     70      -6.7303      2.00000
     71      -6.6840      2.00000
     72      -6.6360      2.00000
     73      -6.5885      2.00000
     74      -6.5628      2.00000
     75      -6.4220      2.00000
     76      -6.3956      2.00000
     77      -6.3059      2.00000
     78      -6.2470      2.00000
     79      -6.2125      2.00000
     80      -6.1388      2.00000
     81      -5.9827      2.00000
     82      -5.8486      2.00000
     83      -5.8425      2.00000
     84      -5.7268      2.00000
     85      -5.6901      2.00000
     86      -5.6156      2.00000
     87      -5.5823      2.00000
     88      -5.5566      2.00000
     89      -5.5082      2.00000
     90      -5.4913      2.00000
     91      -5.4289      2.00000
     92      -5.4173      2.00000
     93      -5.1948      2.00000
     94      -5.1611      2.00000
     95      -5.1483      2.00000
     96      -5.0745      2.00000
     97      -4.8650      2.00000
     98      -4.8111      2.00000
     99      -4.7858      2.00000
    100      -4.6900      2.00000
    101      -4.6794      2.00000
    102      -4.6264      2.00000
    103      -4.6242      2.00000
    104      -4.5686      2.00000
    105      -4.5652      2.00000
    106      -4.5117      2.00000
    107      -4.4949      2.00000
    108      -4.4376      2.00000
    109      -4.2508      2.00000
    110      -4.2289      2.00000
    111      -4.1596      2.00000
    112      -4.1436      2.00000
    113      -4.1036      2.00000
    114      -4.0448      2.00000
    115      -4.0236      2.00000
    116      -3.9784      2.00000
    117      -3.6307      2.00000
    118      -3.2886      2.00000
    119      -3.2719      2.00000
    120      -3.1071      2.00000
    121      -2.6446      2.00000
    122      -2.6422      2.00000
    123      -2.5923      2.00000
    124      -2.5396      2.00000
    125      -2.4780      2.00000
    126      -2.4317      2.00000
    127      -2.3997      2.00000
    128      -2.3956      2.00000
    129      -2.3097      2.00000
    130      -2.2700      2.00000
    131      -2.2414      2.00000
    132      -2.2006      2.00000
    133      -2.1936      2.00000
    134      -2.1641      2.00000
    135      -2.1443      2.00000
    136      -2.1199      2.00000
    137      -2.0770      2.00000
    138      -2.0135      2.00000
    139      -1.9754      2.00000
    140      -1.8600      2.00000
    141      -1.8551      2.00000
    142      -1.7257      2.00000
    143      -1.6656      2.00000
    144      -1.6593      2.00000
    145      -1.3639      2.00000
    146      -1.2939      2.00000
    147      -1.2854      2.00000
    148      -1.2706      2.00000
    149      -1.1880      2.00000
    150      -1.1797      2.00000
    151      -1.0919      2.00000
    152      -1.0399      2.00001
    153      -0.9924      2.00011
    154      -0.9056      2.00732
    155      -0.8503      2.03979
    156      -0.8218      2.06467
    157       3.6026      0.00000
    158       3.6734      0.00000
    159       3.7487      0.00000
    160       3.8153      0.00000
    161       3.8482      0.00000
    162       3.8715      0.00000
    163       3.9512      0.00000
    164       3.9864      0.00000
    165       4.0917      0.00000
    166       4.1528      0.00000
    167       4.2197      0.00000
    168       4.3336      0.00000
    169       4.8233      0.00000
    170       5.2868      0.00000
    171       5.2947      0.00000
    172       5.6488      0.00000
    173       6.0297      0.00000
    174       6.0916      0.00000
    175       6.2617      0.00000
    176       6.3007      0.00000
    177       6.5858      0.00000
    178       6.6037      0.00000
    179       6.7457      0.00000
    180       6.8525      0.00000
    181       6.9324      0.00000
    182       7.0510      0.00000
    183       7.1392      0.00000
    184       7.2953      0.00000
    185       7.4430      0.00000
    186       7.5843      0.00000
    187       7.6246      0.00000
    188       7.8727      0.00000
    189       7.9652      0.00000
    190       7.9949      0.00000
    191       8.1622      0.00000
    192       8.1955      0.00000
    193       8.3440      0.00000
    194       8.4213      0.00000
    195       8.4650      0.00000
    196       8.5277      0.00000
    197       8.6283      0.00000
    198       8.7011      0.00000
    199       8.7916      0.00000
    200       8.9023      0.00000
    201       9.0012      0.00000
    202       9.1242      0.00000
    203       9.1620      0.00000
    204       9.2236      0.00000
    205       9.2468      0.00000
    206       9.2978      0.00000
    207       9.3215      0.00000
    208       9.5386      0.00000
    209       9.6529      0.00000
    210       9.7172      0.00000
    211       9.9634      0.00000
    212      10.0195      0.00000
    213      10.0663      0.00000
    214      10.0994      0.00000
    215      10.1424      0.00000
    216      10.1589      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0169      2.00000
      2     -21.9936      2.00000
      3     -21.9659      2.00000
      4     -21.9523      2.00000
      5     -21.8783      2.00000
      6     -21.8760      2.00000
      7     -21.8427      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7759      2.00000
     13     -20.0353      2.00000
     14     -20.0334      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.7781      2.00000
     18     -19.7491      2.00000
     19     -19.6999      2.00000
     20     -19.6824      2.00000
     21     -19.6028      2.00000
     22     -19.6015      2.00000
     23     -19.5474      2.00000
     24     -19.5450      2.00000
     25     -19.5063      2.00000
     26     -19.5011      2.00000
     27     -19.4689      2.00000
     28     -19.4641      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8352      2.00000
     34      -9.8053      2.00000
     35      -9.7551      2.00000
     36      -9.7150      2.00000
     37      -9.6354      2.00000
     38      -9.6254      2.00000
     39      -9.5848      2.00000
     40      -9.5574      2.00000
     41      -9.3819      2.00000
     42      -9.2957      2.00000
     43      -9.2660      2.00000
     44      -9.2179      2.00000
     45      -8.7180      2.00000
     46      -8.7063      2.00000
     47      -8.5841      2.00000
     48      -8.5762      2.00000
     49      -8.4109      2.00000
     50      -8.3590      2.00000
     51      -8.3023      2.00000
     52      -8.2771      2.00000
     53      -8.2101      2.00000
     54      -8.1345      2.00000
     55      -8.1131      2.00000
     56      -7.9866      2.00000
     57      -7.5380      2.00000
     58      -7.5188      2.00000
     59      -7.4926      2.00000
     60      -7.4693      2.00000
     61      -7.3982      2.00000
     62      -7.3757      2.00000
     63      -7.3631      2.00000
     64      -7.3446      2.00000
     65      -7.0975      2.00000
     66      -7.0906      2.00000
     67      -7.0749      2.00000
     68      -7.0471      2.00000
     69      -6.7524      2.00000
     70      -6.6884      2.00000
     71      -6.6777      2.00000
     72      -6.6444      2.00000
     73      -6.5741      2.00000
     74      -6.5544      2.00000
     75      -6.4766      2.00000
     76      -6.4295      2.00000
     77      -6.3223      2.00000
     78      -6.3090      2.00000
     79      -6.2453      2.00000
     80      -6.2020      2.00000
     81      -5.9884      2.00000
     82      -5.9263      2.00000
     83      -5.8111      2.00000
     84      -5.7781      2.00000
     85      -5.6410      2.00000
     86      -5.6084      2.00000
     87      -5.5736      2.00000
     88      -5.5395      2.00000
     89      -5.5033      2.00000
     90      -5.4849      2.00000
     91      -5.4170      2.00000
     92      -5.3655      2.00000
     93      -5.2237      2.00000
     94      -5.1642      2.00000
     95      -5.1188      2.00000
     96      -5.1046      2.00000
     97      -4.8882      2.00000
     98      -4.8299      2.00000
     99      -4.7762      2.00000
    100      -4.7385      2.00000
    101      -4.6966      2.00000
    102      -4.6693      2.00000
    103      -4.6252      2.00000
    104      -4.6130      2.00000
    105      -4.5835      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4262      2.00000
    109      -4.2661      2.00000
    110      -4.2484      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1151      2.00000
    114      -4.0408      2.00000
    115      -4.0112      2.00000
    116      -3.8817      2.00000
    117      -3.3344      2.00000
    118      -3.1310      2.00000
    119      -2.9354      2.00000
    120      -2.8807      2.00000
    121      -2.8040      2.00000
    122      -2.7639      2.00000
    123      -2.6224      2.00000
    124      -2.5359      2.00000
    125      -2.4785      2.00000
    126      -2.4233      2.00000
    127      -2.3659      2.00000
    128      -2.3337      2.00000
    129      -2.2976      2.00000
    130      -2.2733      2.00000
    131      -2.2433      2.00000
    132      -2.2126      2.00000
    133      -2.1745      2.00000
    134      -2.1129      2.00000
    135      -2.0783      2.00000
    136      -2.0486      2.00000
    137      -2.0133      2.00000
    138      -1.9908      2.00000
    139      -1.9609      2.00000
    140      -1.9285      2.00000
    141      -1.8615      2.00000
    142      -1.8003      2.00000
    143      -1.7543      2.00000
    144      -1.7385      2.00000
    145      -1.4827      2.00000
    146      -1.4482      2.00000
    147      -1.3473      2.00000
    148      -1.2876      2.00000
    149      -1.2336      2.00000
    150      -1.1691      2.00000
    151      -1.1340      2.00000
    152      -1.1051      2.00000
    153      -0.9556      2.00081
    154      -0.8921      2.01195
    155      -0.8303      2.05804
    156      -0.7745      2.02652
    157       3.5956      0.00000
    158       3.6408      0.00000
    159       3.7021      0.00000
    160       3.7619      0.00000
    161       3.8257      0.00000
    162       3.8757      0.00000
    163       3.9051      0.00000
    164       3.9477      0.00000
    165       4.1305      0.00000
    166       4.2150      0.00000
    167       4.2627      0.00000
    168       4.3309      0.00000
    169       5.0678      0.00000
    170       5.4355      0.00000
    171       5.5030      0.00000
    172       5.7120      0.00000
    173       5.8468      0.00000
    174       5.9902      0.00000
    175       6.0464      0.00000
    176       6.1659      0.00000
    177       6.3452      0.00000
    178       6.3967      0.00000
    179       6.4607      0.00000
    180       6.6031      0.00000
    181       7.0551      0.00000
    182       7.1052      0.00000
    183       7.2670      0.00000
    184       7.3394      0.00000
    185       7.6647      0.00000
    186       7.7632      0.00000
    187       7.8533      0.00000
    188       7.9510      0.00000
    189       8.0356      0.00000
    190       8.0685      0.00000
    191       8.1393      0.00000
    192       8.2207      0.00000
    193       8.3400      0.00000
    194       8.3690      0.00000
    195       8.4286      0.00000
    196       8.4789      0.00000
    197       8.6129      0.00000
    198       8.6645      0.00000
    199       8.8263      0.00000
    200       8.9433      0.00000
    201       9.0514      0.00000
    202       9.1138      0.00000
    203       9.1679      0.00000
    204       9.2749      0.00000
    205       9.3031      0.00000
    206       9.4120      0.00000
    207       9.5101      0.00000
    208       9.5702      0.00000
    209       9.6606      0.00000
    210       9.7459      0.00000
    211       9.8138      0.00000
    212       9.8993      0.00000
    213       9.9859      0.00000
    214      10.0332      0.00000
    215      10.1084      0.00000
    216      10.1497      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0388      2.00000
      2     -22.0116      2.00000
      3     -21.9325      2.00000
      4     -21.9310      2.00000
      5     -21.9006      2.00000
      6     -21.8937      2.00000
      7     -21.8295      2.00000
      8     -21.8239      2.00000
      9     -21.8070      2.00000
     10     -21.7993      2.00000
     11     -21.7890      2.00000
     12     -21.7740      2.00000
     13     -20.0366      2.00000
     14     -20.0328      2.00000
     15     -20.0320      2.00000
     16     -20.0317      2.00000
     17     -19.8130      2.00000
     18     -19.7780      2.00000
     19     -19.6554      2.00000
     20     -19.6462      2.00000
     21     -19.6375      2.00000
     22     -19.6328      2.00000
     23     -19.5345      2.00000
     24     -19.5309      2.00000
     25     -19.4989      2.00000
     26     -19.4783      2.00000
     27     -19.4733      2.00000
     28     -19.4713      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4631      2.00000
     32     -14.4627      2.00000
     33      -9.8449      2.00000
     34      -9.7943      2.00000
     35      -9.7731      2.00000
     36      -9.7058      2.00000
     37      -9.6720      2.00000
     38      -9.6371      2.00000
     39      -9.5726      2.00000
     40      -9.5249      2.00000
     41      -9.4206      2.00000
     42      -9.2905      2.00000
     43      -9.2414      2.00000
     44      -9.2025      2.00000
     45      -8.7072      2.00000
     46      -8.6967      2.00000
     47      -8.5779      2.00000
     48      -8.5748      2.00000
     49      -8.4441      2.00000
     50      -8.4287      2.00000
     51      -8.2641      2.00000
     52      -8.2582      2.00000
     53      -8.2114      2.00000
     54      -8.1832      2.00000
     55      -8.0536      2.00000
     56      -7.9378      2.00000
     57      -7.5534      2.00000
     58      -7.5175      2.00000
     59      -7.4886      2.00000
     60      -7.4618      2.00000
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     62      -7.3790      2.00000
     63      -7.3589      2.00000
     64      -7.3422      2.00000
     65      -7.1015      2.00000
     66      -7.0995      2.00000
     67      -7.0725      2.00000
     68      -7.0369      2.00000
     69      -6.7313      2.00000
     70      -6.6751      2.00000
     71      -6.6707      2.00000
     72      -6.6215      2.00000
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     75      -6.4890      2.00000
     76      -6.4870      2.00000
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     78      -6.3006      2.00000
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    116      -4.0021      2.00000
    117      -3.4909      2.00000
    118      -3.2127      2.00000
    119      -3.0638      2.00000
    120      -2.9918      2.00000
    121      -2.6185      2.00000
    122      -2.6128      2.00000
    123      -2.5434      2.00000
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    126      -2.4231      2.00000
    127      -2.4095      2.00000
    128      -2.3027      2.00000
    129      -2.3020      2.00000
    130      -2.2637      2.00000
    131      -2.2497      2.00000
    132      -2.1938      2.00000
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    134      -2.1643      2.00000
    135      -2.1167      2.00000
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    138      -2.0169      2.00000
    139      -1.9466      2.00000
    140      -1.9214      2.00000
    141      -1.8350      2.00000
    142      -1.8172      2.00000
    143      -1.7744      2.00000
    144      -1.7217      2.00000
    145      -1.4765      2.00000
    146      -1.4476      2.00000
    147      -1.2748      2.00000
    148      -1.2671      2.00000
    149      -1.1785      2.00000
    150      -1.1446      2.00000
    151      -1.0647      2.00000
    152      -1.0283      2.00001
    153      -1.0068      2.00005
    154      -0.8851      2.01509
    155      -0.8638      2.02854
    156      -0.8229      2.06387
    157       3.5487      0.00000
    158       3.5731      0.00000
    159       3.7215      0.00000
    160       3.7607      0.00000
    161       3.8020      0.00000
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    165       4.1973      0.00000
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    168       4.3676      0.00000
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    170       5.3492      0.00000
    171       5.5831      0.00000
    172       5.7677      0.00000
    173       6.0278      0.00000
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    175       6.1572      0.00000
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    182       6.9737      0.00000
    183       7.1218      0.00000
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    211       9.8843      0.00000
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    213       9.9892      0.00000
    214      10.0890      0.00000
    215      10.1238      0.00000
    216      10.2166      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
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      2     -21.9935      2.00000
      3     -21.9659      2.00000
      4     -21.9523      2.00000
      5     -21.8781      2.00000
      6     -21.8763      2.00000
      7     -21.8425      2.00000
      8     -21.8355      2.00000
      9     -21.8123      2.00000
     10     -21.8015      2.00000
     11     -21.7853      2.00000
     12     -21.7759      2.00000
     13     -20.0354      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0317      2.00000
     17     -19.7781      2.00000
     18     -19.7491      2.00000
     19     -19.6999      2.00000
     20     -19.6824      2.00000
     21     -19.6027      2.00000
     22     -19.6016      2.00000
     23     -19.5472      2.00000
     24     -19.5452      2.00000
     25     -19.5063      2.00000
     26     -19.5010      2.00000
     27     -19.4689      2.00000
     28     -19.4641      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8352      2.00000
     34      -9.8053      2.00000
     35      -9.7548      2.00000
     36      -9.7151      2.00000
     37      -9.6364      2.00000
     38      -9.6257      2.00000
     39      -9.5837      2.00000
     40      -9.5570      2.00000
     41      -9.3834      2.00000
     42      -9.2946      2.00000
     43      -9.2646      2.00000
     44      -9.2192      2.00000
     45      -8.7178      2.00000
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     48      -8.5761      2.00000
     49      -8.4104      2.00000
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     51      -8.3024      2.00000
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     60      -7.4692      2.00000
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     63      -7.3631      2.00000
     64      -7.3445      2.00000
     65      -7.0971      2.00000
     66      -7.0906      2.00000
     67      -7.0758      2.00000
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     69      -6.7523      2.00000
     70      -6.6883      2.00000
     71      -6.6779      2.00000
     72      -6.6445      2.00000
     73      -6.5743      2.00000
     74      -6.5542      2.00000
     75      -6.4761      2.00000
     76      -6.4297      2.00000
     77      -6.3227      2.00000
     78      -6.3090      2.00000
     79      -6.2450      2.00000
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     81      -5.9884      2.00000
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     87      -5.5738      2.00000
     88      -5.5396      2.00000
     89      -5.5030      2.00000
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     91      -5.4171      2.00000
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     93      -5.2238      2.00000
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     95      -5.1189      2.00000
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     97      -4.8881      2.00000
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    157       3.5956      0.00000
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    213       9.9854      0.00000
    214      10.0321      0.00000
    215      10.1076      0.00000
    216      10.1511      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0169      2.00000
      2     -21.9937      2.00000
      3     -21.9657      2.00000
      4     -21.9524      2.00000
      5     -21.8783      2.00000
      6     -21.8759      2.00000
      7     -21.8428      2.00000
      8     -21.8354      2.00000
      9     -21.8123      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7759      2.00000
     13     -20.0354      2.00000
     14     -20.0332      2.00000
     15     -20.0323      2.00000
     16     -20.0316      2.00000
     17     -19.7780      2.00000
     18     -19.7493      2.00000
     19     -19.6997      2.00000
     20     -19.6826      2.00000
     21     -19.6026      2.00000
     22     -19.6016      2.00000
     23     -19.5473      2.00000
     24     -19.5452      2.00000
     25     -19.5064      2.00000
     26     -19.5010      2.00000
     27     -19.4689      2.00000
     28     -19.4641      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8352      2.00000
     34      -9.8053      2.00000
     35      -9.7550      2.00000
     36      -9.7150      2.00000
     37      -9.6359      2.00000
     38      -9.6258      2.00000
     39      -9.5837      2.00000
     40      -9.5573      2.00000
     41      -9.3833      2.00000
     42      -9.2968      2.00000
     43      -9.2622      2.00000
     44      -9.2194      2.00000
     45      -8.7178      2.00000
     46      -8.7063      2.00000
     47      -8.5845      2.00000
     48      -8.5759      2.00000
     49      -8.4111      2.00000
     50      -8.3597      2.00000
     51      -8.3025      2.00000
     52      -8.2769      2.00000
     53      -8.2108      2.00000
     54      -8.1339      2.00000
     55      -8.1127      2.00000
     56      -7.9863      2.00000
     57      -7.5383      2.00000
     58      -7.5192      2.00000
     59      -7.4921      2.00000
     60      -7.4694      2.00000
     61      -7.3986      2.00000
     62      -7.3756      2.00000
     63      -7.3627      2.00000
     64      -7.3445      2.00000
     65      -7.0973      2.00000
     66      -7.0903      2.00000
     67      -7.0758      2.00000
     68      -7.0469      2.00000
     69      -6.7522      2.00000
     70      -6.6880      2.00000
     71      -6.6776      2.00000
     72      -6.6445      2.00000
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     75      -6.4767      2.00000
     76      -6.4296      2.00000
     77      -6.3224      2.00000
     78      -6.3093      2.00000
     79      -6.2452      2.00000
     80      -6.2017      2.00000
     81      -5.9883      2.00000
     82      -5.9264      2.00000
     83      -5.8109      2.00000
     84      -5.7785      2.00000
     85      -5.6409      2.00000
     86      -5.6083      2.00000
     87      -5.5737      2.00000
     88      -5.5394      2.00000
     89      -5.5033      2.00000
     90      -5.4848      2.00000
     91      -5.4170      2.00000
     92      -5.3655      2.00000
     93      -5.2238      2.00000
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     95      -5.1188      2.00000
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     97      -4.8881      2.00000
     98      -4.8299      2.00000
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    157       3.5958      0.00000
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    206       9.4123      0.00000
    207       9.5104      0.00000
    208       9.5716      0.00000
    209       9.6615      0.00000
    210       9.7461      0.00000
    211       9.8143      0.00000
    212       9.8969      0.00000
    213       9.9860      0.00000
    214      10.0332      0.00000
    215      10.1083      0.00000
    216      10.1506      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.379  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.624   0.022   0.094
  0.037  -0.046  -0.017  -9.408  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.482
 -0.127   0.162  11.624   0.022   0.094 -14.097  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.482  -0.126  -0.054 -13.906
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.466   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.704   0.000   2.578
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.626   0.043   0.000   0.669
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.939 131.261  39.663 249.864

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.54: real time    7.55
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.88808 -2965.51694 -3819.05157    -0.06952    -0.28605     0.11329
  Hartree  3196.32424  3660.92289  3275.05319    -0.11380    -0.09492     0.05603
  E(xc)   -1437.38731 -1434.98933 -1436.86503    -0.00025    -0.00029    -0.00034
  Local   -3194.81520 -4499.58772 -3309.49101     0.22197     0.33238    -0.15919
  n-local  -948.34103  -979.39613  -965.23669    -0.00082     0.00626    -0.00703
  augment   313.69305   319.29966   317.86207    -0.00061    -0.00093     0.00135
  Kinetic  5261.02514  5254.24267  5293.28606     0.02004     0.01154     0.05344
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.80455     0.16884     0.75076     0.05703    -0.03201     0.05757
  in kB       1.68689     0.35400     1.57412     0.11957    -0.06712     0.12070
  external pressure =        1.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.884E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.458E-03 -.222E-02 0.909E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.237E-03 -.267E-03 -.136E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.399E-03 0.391E-03 0.940E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.505E-03 -.187E-03 -.137E-02
   0.833E+02 -.986E+02 -.105E+03   -.122E+03 0.912E+02 0.117E+03   0.392E+02 0.744E+01 -.118E+02   0.710E-03 0.504E-03 0.148E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.256E-03 -.546E-03 -.128E-02
   0.833E+02 0.986E+02 -.105E+03   -.122E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.171E-04 0.112E-03 0.101E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.502E-03 0.163E-03 -.160E-02
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.192E-03 -.365E-03 -.148E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.204E-03 0.341E-04 -.119E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.245E-03 0.293E-03 -.551E-04
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.166E-03 0.457E-03 -.695E-04
   -.641E+02 -.753E+02 0.128E+03   0.471E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.423E-03 -.511E-04 -.103E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.633E-03 -.240E-03 0.197E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.359E-04 0.134E-03 -.152E-03
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.173E-03 0.539E-03 -.386E-03
   -.820E+02 -.160E+03 -.484E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.107E-03 0.701E-03 0.712E-03
   0.820E+02 0.160E+03 -.483E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.113E-05 0.418E-04 -.245E-02
   -.820E+02 0.160E+03 -.483E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.205E-03 0.116E-03 0.195E-02
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.244E-03 0.178E-03 -.172E-02
   0.996E+01 -.161E+03 0.413E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.339E+02   0.406E-03 -.557E-03 -.228E-03
   -.995E+01 0.161E+03 0.417E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.338E+02   0.186E-04 -.102E-03 -.135E-02
   0.995E+01 0.161E+03 0.414E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   0.304E-03 -.373E-03 0.107E-02
   -.998E+01 -.161E+03 0.412E+01   0.198E+02 0.185E+03 0.297E+02   -.984E+01 -.245E+02 -.338E+02   -.244E-03 -.647E-04 -.100E-02
   -.587E+02 0.814E+02 0.413E+02   0.631E+02 -.864E+02 -.453E+02   -.436E+01 0.492E+01 0.393E+01   -.596E-03 0.550E-03 0.156E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.399E-03 -.114E-03 -.103E-02
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.183E-03 -.187E-03 0.535E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.278E-03 -.434E-03 -.106E-02
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   -.272E-03 0.405E-04 0.165E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.257E-03 0.273E-03 -.140E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.261E-03 0.956E-04 -.892E-04
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.466E-03 0.383E-03 -.302E-03
   -.271E+02 0.110E+03 -.468E+01   0.274E+02 -.118E+03 0.453E+01   -.289E+00 0.777E+01 0.151E+00   -.431E-03 -.540E-04 0.396E-02
   0.271E+02 -.110E+03 -.467E+01   -.274E+02 0.118E+03 0.452E+01   0.290E+00 -.777E+01 0.152E+00   -.443E-04 0.279E-04 -.193E-02
   -.271E+02 -.110E+03 -.467E+01   0.274E+02 0.118E+03 0.452E+01   -.289E+00 -.777E+01 0.151E+00   0.314E-03 0.232E-04 0.110E-02
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.290E+00 0.777E+01 0.151E+00   -.166E-03 -.847E-05 -.136E-02
   -.325E+02 0.360E+02 0.222E+02   0.356E+02 -.396E+02 -.250E+02   -.315E+01 0.366E+01 0.288E+01   -.673E-04 0.177E-03 0.222E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.110E-03 -.610E-04 -.197E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.225E-04 -.922E-04 0.724E-04
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.570E-04 -.681E-04 -.162E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.901E-04 0.125E-04 0.218E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.401E-04 0.964E-04 -.203E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.112E-03 0.284E-04 0.578E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.728E-04 0.305E-04 -.221E-03
   -.709E+01 0.548E+02 -.746E+00   0.740E+01 -.604E+02 0.648E+00   -.312E+00 0.569E+01 0.945E-01   -.744E-04 0.225E-05 0.626E-03
   0.709E+01 -.548E+02 -.743E+00   -.740E+01 0.604E+02 0.645E+00   0.312E+00 -.569E+01 0.946E-01   0.216E-04 -.794E-05 -.475E-03
   -.709E+01 -.548E+02 -.742E+00   0.740E+01 0.604E+02 0.644E+00   -.312E+00 -.569E+01 0.945E-01   0.646E-04 0.230E-04 0.282E-03
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.647E+00   0.312E+00 0.569E+01 0.946E-01   -.348E-04 -.174E-04 -.345E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.704E-04 -.221E-04 0.427E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.460E-04 0.314E-04 -.355E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.528E-04 0.353E-04 0.564E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.203E-04 -.870E-05 -.386E-03
   0.360E+01 0.244E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   0.828E-04 -.777E-04 0.312E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.609E-04 0.207E-04 -.392E-03
   0.360E+01 -.243E+02 0.305E+02   -.287E+01 0.290E+02 -.352E+02   -.728E+00 -.464E+01 0.479E+01   -.455E-04 0.988E-04 0.329E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.421E-04 -.338E-04 -.412E-03
   -.389E+02 0.801E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.142E-03 0.393E-04 0.352E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.122E-04 -.194E-04 -.383E-03
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.441E-05 -.432E-04 0.465E-03
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.597E-04 0.262E-04 -.401E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.420E-04 0.148E-04 0.380E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.261E-04 0.325E-05 -.234E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.288E-04 -.140E-03 0.365E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.233E-04 0.378E-04 -.238E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.247E-04 0.157E-04 0.279E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.292E-04 -.453E-04 -.263E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.505E-04 -.269E-04 0.222E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.406E-04 0.567E-04 -.305E-03
   -.511E+02 0.354E+00 0.464E+02   0.561E+02 0.109E+00 -.493E+02   -.495E+01 -.470E+00 0.293E+01   0.510E-03 0.390E-04 0.190E-02
   0.511E+02 -.346E+00 0.463E+02   -.560E+02 -.115E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.193E-03 0.746E-04 -.184E-02
   -.511E+02 -.341E+00 0.463E+02   0.561E+02 -.119E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   -.482E-03 -.616E-04 0.228E-02
   0.511E+02 0.350E+00 0.464E+02   -.561E+02 0.110E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.598E-04 -.246E-04 -.198E-02
   0.140E+03 0.201E+02 0.404E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.199E-03 0.715E-05 0.198E-02
   -.140E+03 -.201E+02 0.403E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.122E-03 -.458E-04 -.162E-02
   0.140E+03 -.201E+02 0.403E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.561E-03 0.108E-04 0.212E-02
   -.140E+03 0.201E+02 0.405E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.401E-05 0.107E-03 -.176E-02
   -.310E+02 0.549E+01 -.111E+01   0.304E+02 -.563E+01 0.993E+00   0.643E+00 0.141E+00 0.114E+00   0.277E-03 -.845E-04 0.291E-02
   0.310E+02 -.555E+01 -.111E+01   -.304E+02 0.569E+01 0.990E+00   -.642E+00 -.145E+00 0.115E+00   -.663E-04 -.103E-03 -.559E-03
   -.311E+02 -.561E+01 -.111E+01   0.304E+02 0.575E+01 0.986E+00   0.639E+00 -.140E+00 0.119E+00   -.356E-03 0.314E-03 0.156E-02
   0.310E+02 0.555E+01 -.111E+01   -.303E+02 -.569E+01 0.990E+00   -.641E+00 0.145E+00 0.115E+00   -.438E-03 -.493E-03 -.116E-02
 -----------------------------------------------------------------------------------------------
   -.461E-01 0.804E-01 -.869E+02   -.195E-12 -.394E-12 -.153E-12   0.457E-01 -.793E-01 0.867E+02   -.112E-02 -.881E-03 0.298E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.016837      0.011308      0.004462
      5.85174      4.41008      7.77832         0.008381     -0.000708      0.003047
      7.23227      0.58482      2.05292        -0.008347     -0.000157      0.002702
      1.49040      7.06570      7.77832         0.008346      0.000846      0.002330
      1.17849      1.78907      2.03720         0.017885     -0.002189     -0.014840
      7.54419      5.86146      7.76259         0.002034     -0.006412      0.002821
      5.53982      2.03619      2.03720        -0.002116     -0.006513      0.002845
      3.18285      5.61433      7.76259         0.002113      0.006380      0.001864
      3.88750      5.58035      0.47905        -0.000413      0.000744     -0.001882
      4.83517      2.07017      6.20445         0.001304     -0.001216     -0.001021
      8.24884      5.89543      0.47905        -0.001399     -0.001324     -0.000787
      0.47384      1.75509      6.20445         0.001644      0.001232     -0.001926
      2.19921      7.04183      0.44383         0.003057     -0.002407     -0.001051
      6.52346      0.60869      6.16923        -0.002878      0.000218     -0.000862
      6.56055      4.43396      0.44383         0.003059      0.000204     -0.000351
      2.16213      3.21657      6.16923        -0.003070     -0.000298     -0.001491
      4.95944      4.93485      3.06032         0.002120     -0.004405     -0.005511
      3.76324      2.71567      8.78572        -0.001924      0.004556     -0.006264
      0.59810      6.54093      3.06032         0.001848      0.004478     -0.005949
      8.12457      1.10959      8.78572        -0.001904     -0.004470     -0.006082
      4.40000      4.87738      5.22096        -0.000161     -0.006385      0.002296
      4.32268      2.77314     10.94636         0.000789      0.006409      0.002315
      0.03866      6.59841      5.22096        -0.000041      0.006349      0.002931
      8.68401      1.05212     10.94636        -0.000102     -0.006276      0.001755
      2.37244      2.12406      1.73943         0.100074     -0.078659     -0.056859
      6.35023      5.52646      7.46483        -0.014686      0.016335     -0.013920
      6.73378      1.70120      1.73943         0.014853      0.016070     -0.013839
      1.98889      5.94933      7.46483        -0.014530     -0.016406     -0.014163
      2.81168      6.04831      0.95156        -0.007415     -0.005731      0.013062
      5.91099      1.60222      6.67695         0.005338      0.007555      0.013099
      7.17302      5.42748      0.95156        -0.005217      0.007187      0.012912
      1.54966      2.22304      6.67695         0.005629     -0.007433      0.013375
      4.70718      4.30298      4.13649        -0.000887      0.014574      0.005438
      4.01549      3.34754      9.86189         0.000751     -0.014496      0.004930
      0.34584      7.17281      4.13649        -0.000810     -0.014799      0.005373
      8.37683      0.47772      9.86189         0.000867      0.014492      0.005381
      2.99582      1.39735      1.17067        -0.100325      0.063044      0.059489
      5.73435      6.25318      6.89606         0.001010     -0.002230      0.001074
      7.34966      2.42791      1.17067        -0.000975     -0.002125      0.001016
      1.37301      5.22261      6.89606         0.001011      0.002203      0.001040
      2.37727      5.57205      1.85315         0.000463      0.001038     -0.000493
      6.34540      2.07847      7.57855        -0.000278     -0.001142     -0.000528
      6.73861      5.90374      1.85315         0.000262     -0.001146     -0.000472
      1.98406      1.74679      7.57855        -0.000285      0.001126     -0.000562
      4.76269      3.19589      4.11436        -0.000196      0.000930     -0.001316
      3.95998      4.45464      9.83976         0.000200     -0.000979     -0.001121
      0.40136      0.62937      4.11436        -0.000175     -0.000971     -0.001110
      8.32132      7.02115      9.83976         0.000227      0.000959     -0.001255
      0.71609      4.85159      3.46300        -0.000619      0.002564      0.001197
      8.00658      2.79893      9.18840         0.000771     -0.002401      0.001361
      5.07743      6.62420      3.46300        -0.000775     -0.002420      0.001410
      3.64524      1.02633      9.18840         0.000740      0.002345      0.001389
      0.74117      3.15247      3.13074        -0.002774      0.009257      0.008792
      7.98150      4.49805      8.85614         0.002836     -0.007563      0.007806
      5.10251      0.67279      3.13074        -0.002997     -0.007801      0.008112
      3.62016      6.97773      8.85614         0.002886      0.007554      0.007765
      1.38574      3.72703      4.60455        -0.002495      0.002640     -0.006770
      7.33694      3.92350     10.32994         0.002787     -0.002702     -0.007076
      5.74708      0.09823      4.60455        -0.002717     -0.002716     -0.006961
      2.97560      7.55229     10.32994         0.002495      0.002752     -0.006518
      7.95018      4.68042      4.99747         0.003630     -0.003787     -0.001633
      0.77249      2.97011     10.72287        -0.003467      0.003805     -0.001568
      3.58884      6.79537      4.99747         0.003731      0.003842     -0.001541
      5.13383      0.85515     10.72287        -0.003460     -0.003837     -0.001756
      8.13240      3.03149      5.17369        -0.000622      0.006724     -0.003806
      0.59027      4.61903     10.89909         0.000744     -0.006796     -0.003890
      3.77106      0.79377      5.17369        -0.000595     -0.006790     -0.003850
      4.95161      6.85675     10.89909         0.000573      0.006638     -0.003819
      0.63090      3.88174      3.88237         0.009374     -0.006329     -0.002078
      8.09177      3.76879      9.60776        -0.009273      0.005328     -0.001352
      4.99224      7.59405      3.88237         0.009135      0.005434     -0.001612
      3.73043      0.05648      9.60776        -0.009333     -0.005279     -0.001422
      8.04581      3.79255      4.47702        -0.010669     -0.004282      0.003146
      0.67686      3.85797     10.20242         0.010535      0.004126      0.003646
      3.68447      0.03271      4.47702        -0.010614      0.004126      0.003673
      5.03820      7.61781     10.20242         0.010599     -0.004076      0.003285
      4.72373      3.82033      1.26521         0.000273      0.001589     -0.001707
      3.99894      3.83020      6.99060        -0.000485     -0.000473     -0.001813
      0.36239      0.00493      1.26521         0.002127     -0.001432     -0.002662
      8.36028      7.64559      6.99060        -0.000636      0.000604     -0.001652
 -----------------------------------------------------------------------------------
    total drift:                               -0.001471      0.000240     -0.156925


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62153987 eV

  energy  without entropy=     -482.63878811  energy(sigma->0) =     -482.62728928

 d Force = 0.1772592E-02[-0.712E-03, 0.426E-02]  d Energy = 0.1760603E-02 0.120E-04
 d Force = 0.3172971E+00[ 0.301E+00, 0.334E+00]  d Ewald  = 0.3173012E+00-0.410E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  34/ 66
  Displacement:        1/  2
  Total:              67/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.01: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   47.47: real time   47.65


----------------------------------------- Iteration   69(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    5.28: real time    5.28
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.38: real time    5.38

 eigenvalue-minimisations  :  4272
 total energy-change (2. order) :-0.1460900E-03  (-0.5289875E-02)
 number of electron     312.0020643 magnetization 
 augmentation part       51.5869065 magnetization 

 Broyden mixing:
  rms(total) = 0.10800E-01    rms(broyden)= 0.10791E-01
  rms(prec ) = 0.12403E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.83644211
  -Hartree energ DENC   =    -10132.62411853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33741831
  PAW double counting   =     28140.49878674   -28901.63786543
  entropy T*S    EENTRO =         0.01722762
  eigenvalues    EBANDS =     -2544.76589097
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62168591 eV

  energy without entropy =     -482.63891353  energy(sigma->0) =     -482.62742845


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.49: real time    5.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.58: real time    5.59

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) : 0.1015900E-03  (-0.5266696E-04)
 number of electron     312.0020643 magnetization 
 augmentation part       51.5873613 magnetization 

 Broyden mixing:
  rms(total) = 0.60194E-02    rms(broyden)= 0.60181E-02
  rms(prec ) = 0.67737E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8287
  1.8287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.83644211
  -Hartree energ DENC   =    -10132.67396157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34092743
  PAW double counting   =     28141.79871261   -28902.93714580
  entropy T*S    EENTRO =         0.01724742
  eigenvalues    EBANDS =     -2544.72012077
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62158432 eV

  energy without entropy =     -482.63883174  energy(sigma->0) =     -482.62733346


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.69: real time    5.70
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.78: real time    5.79

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.3024045E-04  (-0.1241162E-04)
 number of electron     312.0020643 magnetization 
 augmentation part       51.5871310 magnetization 

 Broyden mixing:
  rms(total) = 0.15948E-02    rms(broyden)= 0.15940E-02
  rms(prec ) = 0.17997E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5402
  0.9308  2.1496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.83644211
  -Hartree energ DENC   =    -10132.75564015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34628451
  PAW double counting   =     28142.72565745   -28903.86870780
  entropy T*S    EENTRO =         0.01722784
  eigenvalues    EBANDS =     -2544.63913229
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62155408 eV

  energy without entropy =     -482.63878193  energy(sigma->0) =     -482.62729670


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.47: real time    5.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.55: real time    5.56

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) :-0.8003203E-06  (-0.2096621E-05)
 number of electron     312.0020643 magnetization 
 augmentation part       51.5871191 magnetization 

 Broyden mixing:
  rms(total) = 0.78483E-03    rms(broyden)= 0.78467E-03
  rms(prec ) = 0.89378E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4527
  2.2541  1.0520  1.0520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.83644211
  -Hartree energ DENC   =    -10132.75810210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34650223
  PAW double counting   =     28142.99747578   -28904.14021184
  entropy T*S    EENTRO =         0.01722780
  eigenvalues    EBANDS =     -2544.63720312
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62155488 eV

  energy without entropy =     -482.63878268  energy(sigma->0) =     -482.62729748


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.04: real time    6.05
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.08: real time    6.10

 eigenvalue-minimisations  :  5064
 total energy-change (2. order) : 0.3509431E-06  (-0.3394335E-06)
 number of electron     312.0020643 magnetization 
 augmentation part       51.5871191 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.83644211
  -Hartree energ DENC   =    -10132.75201782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34611990
  PAW double counting   =     28143.16939896   -28904.31196499
  entropy T*S    EENTRO =         0.01723278
  eigenvalues    EBANDS =     -2544.64307972
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62155453 eV

  energy without entropy =     -482.63878731  energy(sigma->0) =     -482.62729879


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8713
   2-  1s   -505.8692
   3-  1s   -505.8686
   4-  1s   -505.8693
   5-  1s   -506.0224
   6-  1s   -506.0269
   7-  1s   -506.0262
   8-  1s   -506.0270
   9-  1s   -506.0326
  10-  1s   -506.0321
  11-  1s   -506.0321
  12-  1s   -506.0320
  13-  1s   -506.1481
  14-  1s   -506.1470
  15-  1s   -506.1471
  16-  1s   -506.1469
  17-  1s   -505.9741
  18-  1s   -505.9740
  19-  1s   -505.9740
  20-  1s   -505.9740
  21-  1s   -505.9163
  22-  1s   -505.9161
  23-  1s   -505.9162
  24-  1s   -505.9165
  25-  1s   -267.2466
  26-  1s   -267.2572
  27-  1s   -267.2568
  28-  1s   -267.2573
  29-  1s   -267.3754
  30-  1s   -267.3741
  31-  1s   -267.3743
  32-  1s   -267.3741
  33-  1s   -267.2752
  34-  1s   -267.2750
  35-  1s   -267.2750
  36-  1s   -267.2752
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3134
  70-  1s   -378.3145
  71-  1s   -378.3145
  72-  1s   -378.3147
  73-  1s   -376.6137
  74-  1s   -376.6143
  75-  1s   -376.6143
  76-  1s   -376.6140
  77-  1s  -9518.5427  2s  -1151.9868  2p   -997.6370  3s   -123.5713  3p    -77.7687
     
  78-  1s  -9518.5435  2s  -1151.9876  2p   -997.6378  3s   -123.5719  3p    -77.7692
     
  79-  1s  -9518.5428  2s  -1151.9869  2p   -997.6372  3s   -123.5715  3p    -77.7688
     
  80-  1s  -9518.5435  2s  -1151.9875  2p   -997.6378  3s   -123.5718  3p    -77.7692
     

 E-fermi :  -0.6833     XC(G=0):  -8.6683     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0697      2.00000
      2     -22.0262      2.00000
      3     -21.9420      2.00000
      4     -21.9401      2.00000
      5     -21.8684      2.00000
      6     -21.8675      2.00000
      7     -21.8351      2.00000
      8     -21.8231      2.00000
      9     -21.8086      2.00000
     10     -21.7899      2.00000
     11     -21.7842      2.00000
     12     -21.7673      2.00000
     13     -20.0416      2.00000
     14     -20.0344      2.00000
     15     -20.0316      2.00000
     16     -20.0310      2.00000
     17     -19.8459      2.00000
     18     -19.7953      2.00000
     19     -19.6588      2.00000
     20     -19.6544      2.00000
     21     -19.5993      2.00000
     22     -19.5808      2.00000
     23     -19.5561      2.00000
     24     -19.5425      2.00000
     25     -19.5182      2.00000
     26     -19.4683      2.00000
     27     -19.4671      2.00000
     28     -19.4648      2.00000
     29     -14.4693      2.00000
     30     -14.4683      2.00000
     31     -14.4616      2.00000
     32     -14.4608      2.00000
     33      -9.9372      2.00000
     34      -9.8834      2.00000
     35      -9.8650      2.00000
     36      -9.8058      2.00000
     37      -9.7435      2.00000
     38      -9.6716      2.00000
     39      -9.5989      2.00000
     40      -9.5920      2.00000
     41      -9.2723      2.00000
     42      -9.1549      2.00000
     43      -9.1310      2.00000
     44      -9.0407      2.00000
     45      -8.5983      2.00000
     46      -8.5968      2.00000
     47      -8.5918      2.00000
     48      -8.5708      2.00000
     49      -8.5255      2.00000
     50      -8.5222      2.00000
     51      -8.2618      2.00000
     52      -8.2454      2.00000
     53      -8.2319      2.00000
     54      -8.2248      2.00000
     55      -7.8151      2.00000
     56      -7.6448      2.00000
     57      -7.6286      2.00000
     58      -7.6098      2.00000
     59      -7.5384      2.00000
     60      -7.4429      2.00000
     61      -7.4295      2.00000
     62      -7.4201      2.00000
     63      -7.3521      2.00000
     64      -7.3363      2.00000
     65      -7.1527      2.00000
     66      -7.1371      2.00000
     67      -7.1293      2.00000
     68      -7.0491      2.00000
     69      -6.8060      2.00000
     70      -6.7699      2.00000
     71      -6.7395      2.00000
     72      -6.7287      2.00000
     73      -6.6532      2.00000
     74      -6.5497      2.00000
     75      -6.4861      2.00000
     76      -6.3980      2.00000
     77      -6.2656      2.00000
     78      -6.2068      2.00000
     79      -6.1106      2.00000
     80      -6.0831      2.00000
     81      -6.0537      2.00000
     82      -5.9081      2.00000
     83      -5.7576      2.00000
     84      -5.7158      2.00000
     85      -5.6814      2.00000
     86      -5.5978      2.00000
     87      -5.5754      2.00000
     88      -5.5557      2.00000
     89      -5.4952      2.00000
     90      -5.4481      2.00000
     91      -5.4178      2.00000
     92      -5.4024      2.00000
     93      -5.3017      2.00000
     94      -5.2339      2.00000
     95      -5.1431      2.00000
     96      -5.0659      2.00000
     97      -4.9867      2.00000
     98      -4.9593      2.00000
     99      -4.8246      2.00000
    100      -4.7699      2.00000
    101      -4.7548      2.00000
    102      -4.6333      2.00000
    103      -4.5853      2.00000
    104      -4.5692      2.00000
    105      -4.5183      2.00000
    106      -4.4821      2.00000
    107      -4.4393      2.00000
    108      -4.4192      2.00000
    109      -4.2606      2.00000
    110      -4.2432      2.00000
    111      -4.2036      2.00000
    112      -4.1353      2.00000
    113      -4.0992      2.00000
    114      -3.8959      2.00000
    115      -3.7725      2.00000
    116      -3.7676      2.00000
    117      -3.7467      2.00000
    118      -3.3498      2.00000
    119      -2.9817      2.00000
    120      -2.8441      2.00000
    121      -2.8106      2.00000
    122      -2.7220      2.00000
    123      -2.6723      2.00000
    124      -2.6624      2.00000
    125      -2.5901      2.00000
    126      -2.5055      2.00000
    127      -2.4769      2.00000
    128      -2.4444      2.00000
    129      -2.3617      2.00000
    130      -2.3131      2.00000
    131      -2.2925      2.00000
    132      -2.2892      2.00000
    133      -2.2024      2.00000
    134      -2.1681      2.00000
    135      -2.1078      2.00000
    136      -2.0876      2.00000
    137      -2.0761      2.00000
    138      -2.0558      2.00000
    139      -1.8706      2.00000
    140      -1.8650      2.00000
    141      -1.8266      2.00000
    142      -1.6538      2.00000
    143      -1.6416      2.00000
    144      -1.6303      2.00000
    145      -1.3531      2.00000
    146      -1.3064      2.00000
    147      -1.3061      2.00000
    148      -1.2423      2.00000
    149      -1.2417      2.00000
    150      -1.2145      2.00000
    151      -1.1645      2.00000
    152      -1.0577      2.00000
    153      -1.0277      2.00001
    154      -0.8156      2.06832
    155      -0.7470      1.87133
    156      -0.6972      1.23185
    157       3.5924      0.00000
    158       3.6312      0.00000
    159       3.6915      0.00000
    160       3.7628      0.00000
    161       3.7822      0.00000
    162       3.8889      0.00000
    163       4.0242      0.00000
    164       4.0730      0.00000
    165       4.1127      0.00000
    166       4.1256      0.00000
    167       4.2116      0.00000
    168       4.3916      0.00000
    169       4.6192      0.00000
    170       5.1041      0.00000
    171       5.7022      0.00000
    172       5.8622      0.00000
    173       6.0742      0.00000
    174       6.1399      0.00000
    175       6.3195      0.00000
    176       6.3990      0.00000
    177       6.5799      0.00000
    178       6.5977      0.00000
    179       6.7155      0.00000
    180       6.7671      0.00000
    181       6.8678      0.00000
    182       7.1130      0.00000
    183       7.1327      0.00000
    184       7.4120      0.00000
    185       7.4700      0.00000
    186       7.6094      0.00000
    187       7.7301      0.00000
    188       7.7435      0.00000
    189       7.8676      0.00000
    190       7.9214      0.00000
    191       8.0120      0.00000
    192       8.2317      0.00000
    193       8.2341      0.00000
    194       8.2650      0.00000
    195       8.3178      0.00000
    196       8.4375      0.00000
    197       8.5588      0.00000
    198       8.7081      0.00000
    199       8.7353      0.00000
    200       8.7646      0.00000
    201       8.9254      0.00000
    202       9.0864      0.00000
    203       9.2609      0.00000
    204       9.2758      0.00000
    205       9.2804      0.00000
    206       9.3797      0.00000
    207       9.4446      0.00000
    208       9.5960      0.00000
    209       9.7450      0.00000
    210       9.7470      0.00000
    211       9.7599      0.00000
    212       9.9053      0.00000
    213       9.9975      0.00000
    214      10.1747      0.00000
    215      10.1817      0.00000
    216      10.1928      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0435      2.00000
      2     -22.0050      2.00000
      3     -21.9831      2.00000
      4     -21.9607      2.00000
      5     -21.8562      2.00000
      6     -21.8537      2.00000
      7     -21.8361      2.00000
      8     -21.8295      2.00000
      9     -21.8070      2.00000
     10     -21.7996      2.00000
     11     -21.7815      2.00000
     12     -21.7716      2.00000
     13     -20.0387      2.00000
     14     -20.0341      2.00000
     15     -20.0335      2.00000
     16     -20.0316      2.00000
     17     -19.8039      2.00000
     18     -19.7604      2.00000
     19     -19.7131      2.00000
     20     -19.6911      2.00000
     21     -19.5783      2.00000
     22     -19.5605      2.00000
     23     -19.5501      2.00000
     24     -19.5419      2.00000
     25     -19.5151      2.00000
     26     -19.4886      2.00000
     27     -19.4730      2.00000
     28     -19.4717      2.00000
     29     -14.4674      2.00000
     30     -14.4662      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9210      2.00000
     34      -9.8913      2.00000
     35      -9.8394      2.00000
     36      -9.8104      2.00000
     37      -9.7214      2.00000
     38      -9.6576      2.00000
     39      -9.6444      2.00000
     40      -9.6187      2.00000
     41      -9.2416      2.00000
     42      -9.1840      2.00000
     43      -9.0586      2.00000
     44      -9.0263      2.00000
     45      -8.6124      2.00000
     46      -8.6028      2.00000
     47      -8.5882      2.00000
     48      -8.5782      2.00000
     49      -8.4786      2.00000
     50      -8.4175      2.00000
     51      -8.3001      2.00000
     52      -8.2590      2.00000
     53      -8.2436      2.00000
     54      -8.1910      2.00000
     55      -8.1115      2.00000
     56      -7.9653      2.00000
     57      -7.5913      2.00000
     58      -7.5275      2.00000
     59      -7.4521      2.00000
     60      -7.4190      2.00000
     61      -7.4182      2.00000
     62      -7.3910      2.00000
     63      -7.3870      2.00000
     64      -7.3551      2.00000
     65      -7.1430      2.00000
     66      -7.1299      2.00000
     67      -7.0799      2.00000
     68      -7.0578      2.00000
     69      -6.7840      2.00000
     70      -6.7305      2.00000
     71      -6.6840      2.00000
     72      -6.6362      2.00000
     73      -6.5890      2.00000
     74      -6.5631      2.00000
     75      -6.4226      2.00000
     76      -6.3955      2.00000
     77      -6.3057      2.00000
     78      -6.2466      2.00000
     79      -6.2127      2.00000
     80      -6.1388      2.00000
     81      -5.9829      2.00000
     82      -5.8491      2.00000
     83      -5.8427      2.00000
     84      -5.7271      2.00000
     85      -5.6901      2.00000
     86      -5.6157      2.00000
     87      -5.5825      2.00000
     88      -5.5569      2.00000
     89      -5.5081      2.00000
     90      -5.4912      2.00000
     91      -5.4288      2.00000
     92      -5.4172      2.00000
     93      -5.1950      2.00000
     94      -5.1611      2.00000
     95      -5.1483      2.00000
     96      -5.0747      2.00000
     97      -4.8650      2.00000
     98      -4.8113      2.00000
     99      -4.7858      2.00000
    100      -4.6900      2.00000
    101      -4.6794      2.00000
    102      -4.6266      2.00000
    103      -4.6242      2.00000
    104      -4.5686      2.00000
    105      -4.5651      2.00000
    106      -4.5116      2.00000
    107      -4.4950      2.00000
    108      -4.4375      2.00000
    109      -4.2507      2.00000
    110      -4.2289      2.00000
    111      -4.1595      2.00000
    112      -4.1435      2.00000
    113      -4.1034      2.00000
    114      -4.0450      2.00000
    115      -4.0238      2.00000
    116      -3.9783      2.00000
    117      -3.6304      2.00000
    118      -3.2885      2.00000
    119      -3.2714      2.00000
    120      -3.1069      2.00000
    121      -2.6448      2.00000
    122      -2.6423      2.00000
    123      -2.5923      2.00000
    124      -2.5397      2.00000
    125      -2.4780      2.00000
    126      -2.4319      2.00000
    127      -2.4002      2.00000
    128      -2.3959      2.00000
    129      -2.3097      2.00000
    130      -2.2706      2.00000
    131      -2.2411      2.00000
    132      -2.2005      2.00000
    133      -2.1941      2.00000
    134      -2.1641      2.00000
    135      -2.1444      2.00000
    136      -2.1200      2.00000
    137      -2.0769      2.00000
    138      -2.0134      2.00000
    139      -1.9755      2.00000
    140      -1.8608      2.00000
    141      -1.8551      2.00000
    142      -1.7263      2.00000
    143      -1.6654      2.00000
    144      -1.6594      2.00000
    145      -1.3648      2.00000
    146      -1.2940      2.00000
    147      -1.2860      2.00000
    148      -1.2709      2.00000
    149      -1.1885      2.00000
    150      -1.1799      2.00000
    151      -1.0921      2.00000
    152      -1.0397      2.00001
    153      -0.9926      2.00011
    154      -0.9057      2.00727
    155      -0.8504      2.03970
    156      -0.8219      2.06455
    157       3.6024      0.00000
    158       3.6733      0.00000
    159       3.7482      0.00000
    160       3.8149      0.00000
    161       3.8479      0.00000
    162       3.8714      0.00000
    163       3.9507      0.00000
    164       3.9858      0.00000
    165       4.0916      0.00000
    166       4.1527      0.00000
    167       4.2194      0.00000
    168       4.3333      0.00000
    169       4.8232      0.00000
    170       5.2870      0.00000
    171       5.2949      0.00000
    172       5.6495      0.00000
    173       6.0300      0.00000
    174       6.0938      0.00000
    175       6.2625      0.00000
    176       6.3020      0.00000
    177       6.5865      0.00000
    178       6.6040      0.00000
    179       6.7467      0.00000
    180       6.8555      0.00000
    181       6.9323      0.00000
    182       7.0517      0.00000
    183       7.1403      0.00000
    184       7.2964      0.00000
    185       7.4438      0.00000
    186       7.5847      0.00000
    187       7.6263      0.00000
    188       7.8737      0.00000
    189       7.9660      0.00000
    190       7.9957      0.00000
    191       8.1634      0.00000
    192       8.1975      0.00000
    193       8.3445      0.00000
    194       8.4223      0.00000
    195       8.4659      0.00000
    196       8.5284      0.00000
    197       8.6288      0.00000
    198       8.7016      0.00000
    199       8.7918      0.00000
    200       8.9024      0.00000
    201       9.0031      0.00000
    202       9.1241      0.00000
    203       9.1621      0.00000
    204       9.2235      0.00000
    205       9.2470      0.00000
    206       9.2982      0.00000
    207       9.3242      0.00000
    208       9.5388      0.00000
    209       9.6533      0.00000
    210       9.7184      0.00000
    211       9.9642      0.00000
    212      10.0216      0.00000
    213      10.0689      0.00000
    214      10.0990      0.00000
    215      10.1431      0.00000
    216      10.1610      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0391      2.00000
      2     -22.0121      2.00000
      3     -21.9330      2.00000
      4     -21.9314      2.00000
      5     -21.9004      2.00000
      6     -21.8936      2.00000
      7     -21.8295      2.00000
      8     -21.8239      2.00000
      9     -21.8068      2.00000
     10     -21.7991      2.00000
     11     -21.7888      2.00000
     12     -21.7739      2.00000
     13     -20.0365      2.00000
     14     -20.0327      2.00000
     15     -20.0319      2.00000
     16     -20.0316      2.00000
     17     -19.8133      2.00000
     18     -19.7784      2.00000
     19     -19.6555      2.00000
     20     -19.6466      2.00000
     21     -19.6376      2.00000
     22     -19.6326      2.00000
     23     -19.5344      2.00000
     24     -19.5309      2.00000
     25     -19.4987      2.00000
     26     -19.4778      2.00000
     27     -19.4729      2.00000
     28     -19.4710      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4631      2.00000
     32     -14.4626      2.00000
     33      -9.8453      2.00000
     34      -9.7948      2.00000
     35      -9.7747      2.00000
     36      -9.7064      2.00000
     37      -9.6764      2.00000
     38      -9.6388      2.00000
     39      -9.5740      2.00000
     40      -9.5282      2.00000
     41      -9.4247      2.00000
     42      -9.2930      2.00000
     43      -9.2476      2.00000
     44      -9.2064      2.00000
     45      -8.7073      2.00000
     46      -8.6967      2.00000
     47      -8.5782      2.00000
     48      -8.5750      2.00000
     49      -8.4457      2.00000
     50      -8.4293      2.00000
     51      -8.2641      2.00000
     52      -8.2583      2.00000
     53      -8.2121      2.00000
     54      -8.1841      2.00000
     55      -8.0542      2.00000
     56      -7.9381      2.00000
     57      -7.5544      2.00000
     58      -7.5188      2.00000
     59      -7.4891      2.00000
     60      -7.4625      2.00000
     61      -7.4229      2.00000
     62      -7.3794      2.00000
     63      -7.3590      2.00000
     64      -7.3424      2.00000
     65      -7.1017      2.00000
     66      -7.0997      2.00000
     67      -7.0735      2.00000
     68      -7.0380      2.00000
     69      -6.7312      2.00000
     70      -6.6750      2.00000
     71      -6.6708      2.00000
     72      -6.6218      2.00000
     73      -6.5954      2.00000
     74      -6.5837      2.00000
     75      -6.4891      2.00000
     76      -6.4875      2.00000
     77      -6.3047      2.00000
     78      -6.3008      2.00000
     79      -6.2250      2.00000
     80      -6.2183      2.00000
     81      -6.0020      2.00000
     82      -5.9204      2.00000
     83      -5.7781      2.00000
     84      -5.7513      2.00000
     85      -5.6538      2.00000
     86      -5.5927      2.00000
     87      -5.5796      2.00000
     88      -5.5472      2.00000
     89      -5.5110      2.00000
     90      -5.4606      2.00000
     91      -5.4116      2.00000
     92      -5.3729      2.00000
     93      -5.2124      2.00000
     94      -5.1966      2.00000
     95      -5.0998      2.00000
     96      -5.0974      2.00000
     97      -4.8521      2.00000
     98      -4.8306      2.00000
     99      -4.7711      2.00000
    100      -4.7234      2.00000
    101      -4.6762      2.00000
    102      -4.6629      2.00000
    103      -4.6124      2.00000
    104      -4.5614      2.00000
    105      -4.5481      2.00000
    106      -4.5124      2.00000
    107      -4.4852      2.00000
    108      -4.4492      2.00000
    109      -4.2617      2.00000
    110      -4.2407      2.00000
    111      -4.2061      2.00000
    112      -4.2028      2.00000
    113      -4.1597      2.00000
    114      -4.0605      2.00000
    115      -4.0585      2.00000
    116      -4.0023      2.00000
    117      -3.4908      2.00000
    118      -3.2127      2.00000
    119      -3.0640      2.00000
    120      -2.9920      2.00000
    121      -2.6187      2.00000
    122      -2.6129      2.00000
    123      -2.5436      2.00000
    124      -2.5339      2.00000
    125      -2.4466      2.00000
    126      -2.4230      2.00000
    127      -2.4091      2.00000
    128      -2.3028      2.00000
    129      -2.3021      2.00000
    130      -2.2637      2.00000
    131      -2.2497      2.00000
    132      -2.1938      2.00000
    133      -2.1836      2.00000
    134      -2.1646      2.00000
    135      -2.1170      2.00000
    136      -2.1050      2.00000
    137      -2.0173      2.00000
    138      -2.0167      2.00000
    139      -1.9465      2.00000
    140      -1.9215      2.00000
    141      -1.8356      2.00000
    142      -1.8179      2.00000
    143      -1.7752      2.00000
    144      -1.7222      2.00000
    145      -1.4765      2.00000
    146      -1.4476      2.00000
    147      -1.2754      2.00000
    148      -1.2674      2.00000
    149      -1.1790      2.00000
    150      -1.1451      2.00000
    151      -1.0648      2.00000
    152      -1.0285      2.00001
    153      -1.0068      2.00005
    154      -0.8853      2.01500
    155      -0.8639      2.02841
    156      -0.8230      2.06383
    157       3.5483      0.00000
    158       3.5727      0.00000
    159       3.7212      0.00000
    160       3.7603      0.00000
    161       3.8017      0.00000
    162       3.8602      0.00000
    163       3.9229      0.00000
    164       3.9590      0.00000
    165       4.1970      0.00000
    166       4.2067      0.00000
    167       4.2891      0.00000
    168       4.3673      0.00000
    169       4.9106      0.00000
    170       5.3494      0.00000
    171       5.5837      0.00000
    172       5.7692      0.00000
    173       6.0294      0.00000
    174       6.1443      0.00000
    175       6.1576      0.00000
    176       6.3172      0.00000
    177       6.3369      0.00000
    178       6.4103      0.00000
    179       6.5730      0.00000
    180       6.7110      0.00000
    181       6.9501      0.00000
    182       6.9765      0.00000
    183       7.1236      0.00000
    184       7.1978      0.00000
    185       7.6628      0.00000
    186       7.6807      0.00000
    187       7.8116      0.00000
    188       7.9214      0.00000
    189       7.9337      0.00000
    190       8.0570      0.00000
    191       8.0934      0.00000
    192       8.1275      0.00000
    193       8.2227      0.00000
    194       8.2396      0.00000
    195       8.3942      0.00000
    196       8.5064      0.00000
    197       8.5418      0.00000
    198       8.6673      0.00000
    199       8.8128      0.00000
    200       8.8987      0.00000
    201       8.9010      0.00000
    202       9.0841      0.00000
    203       9.1818      0.00000
    204       9.2043      0.00000
    205       9.2557      0.00000
    206       9.4733      0.00000
    207       9.5553      0.00000
    208       9.6828      0.00000
    209       9.7510      0.00000
    210       9.8045      0.00000
    211       9.8844      0.00000
    212       9.9219      0.00000
    213       9.9907      0.00000
    214      10.0916      0.00000
    215      10.1243      0.00000
    216      10.2174      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0173      2.00000
      2     -21.9940      2.00000
      3     -21.9663      2.00000
      4     -21.9528      2.00000
      5     -21.8781      2.00000
      6     -21.8760      2.00000
      7     -21.8426      2.00000
      8     -21.8353      2.00000
      9     -21.8121      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7757      2.00000
     13     -20.0352      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0316      2.00000
     17     -19.7784      2.00000
     18     -19.7495      2.00000
     19     -19.7002      2.00000
     20     -19.6829      2.00000
     21     -19.6025      2.00000
     22     -19.6014      2.00000
     23     -19.5471      2.00000
     24     -19.5450      2.00000
     25     -19.5060      2.00000
     26     -19.5006      2.00000
     27     -19.4685      2.00000
     28     -19.4639      2.00000
     29     -14.4661      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8355      2.00000
     34      -9.8055      2.00000
     35      -9.7558      2.00000
     36      -9.7165      2.00000
     37      -9.6396      2.00000
     38      -9.6279      2.00000
     39      -9.5854      2.00000
     40      -9.5613      2.00000
     41      -9.3880      2.00000
     42      -9.3001      2.00000
     43      -9.2673      2.00000
     44      -9.2229      2.00000
     45      -8.7179      2.00000
     46      -8.7062      2.00000
     47      -8.5846      2.00000
     48      -8.5765      2.00000
     49      -8.4115      2.00000
     50      -8.3599      2.00000
     51      -8.3025      2.00000
     52      -8.2771      2.00000
     53      -8.2112      2.00000
     54      -8.1351      2.00000
     55      -8.1137      2.00000
     56      -7.9874      2.00000
     57      -7.5390      2.00000
     58      -7.5196      2.00000
     59      -7.4929      2.00000
     60      -7.4697      2.00000
     61      -7.3988      2.00000
     62      -7.3761      2.00000
     63      -7.3632      2.00000
     64      -7.3451      2.00000
     65      -7.0977      2.00000
     66      -7.0912      2.00000
     67      -7.0760      2.00000
     68      -7.0478      2.00000
     69      -6.7524      2.00000
     70      -6.6888      2.00000
     71      -6.6782      2.00000
     72      -6.6447      2.00000
     73      -6.5743      2.00000
     74      -6.5546      2.00000
     75      -6.4765      2.00000
     76      -6.4296      2.00000
     77      -6.3223      2.00000
     78      -6.3090      2.00000
     79      -6.2450      2.00000
     80      -6.2019      2.00000
     81      -5.9885      2.00000
     82      -5.9264      2.00000
     83      -5.8114      2.00000
     84      -5.7785      2.00000
     85      -5.6411      2.00000
     86      -5.6084      2.00000
     87      -5.5739      2.00000
     88      -5.5397      2.00000
     89      -5.5033      2.00000
     90      -5.4847      2.00000
     91      -5.4169      2.00000
     92      -5.3654      2.00000
     93      -5.2238      2.00000
     94      -5.1643      2.00000
     95      -5.1191      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7761      2.00000
    100      -4.7386      2.00000
    101      -4.6968      2.00000
    102      -4.6693      2.00000
    103      -4.6253      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5138      2.00000
    107      -4.4628      2.00000
    108      -4.4262      2.00000
    109      -4.2660      2.00000
    110      -4.2482      2.00000
    111      -4.2408      2.00000
    112      -4.2165      2.00000
    113      -4.1152      2.00000
    114      -4.0411      2.00000
    115      -4.0112      2.00000
    116      -3.8818      2.00000
    117      -3.3344      2.00000
    118      -3.1308      2.00000
    119      -2.9353      2.00000
    120      -2.8810      2.00000
    121      -2.8044      2.00000
    122      -2.7641      2.00000
    123      -2.6229      2.00000
    124      -2.5360      2.00000
    125      -2.4784      2.00000
    126      -2.4232      2.00000
    127      -2.3661      2.00000
    128      -2.3338      2.00000
    129      -2.2974      2.00000
    130      -2.2731      2.00000
    131      -2.2434      2.00000
    132      -2.2123      2.00000
    133      -2.1745      2.00000
    134      -2.1129      2.00000
    135      -2.0785      2.00000
    136      -2.0485      2.00000
    137      -2.0133      2.00000
    138      -1.9910      2.00000
    139      -1.9613      2.00000
    140      -1.9284      2.00000
    141      -1.8620      2.00000
    142      -1.8007      2.00000
    143      -1.7549      2.00000
    144      -1.7390      2.00000
    145      -1.4826      2.00000
    146      -1.4483      2.00000
    147      -1.3479      2.00000
    148      -1.2883      2.00000
    149      -1.2337      2.00000
    150      -1.1695      2.00000
    151      -1.1346      2.00000
    152      -1.1052      2.00000
    153      -0.9554      2.00082
    154      -0.8920      2.01199
    155      -0.8306      2.05773
    156      -0.7746      2.02698
    157       3.5953      0.00000
    158       3.6404      0.00000
    159       3.7018      0.00000
    160       3.7616      0.00000
    161       3.8256      0.00000
    162       3.8754      0.00000
    163       3.9049      0.00000
    164       3.9478      0.00000
    165       4.1305      0.00000
    166       4.2146      0.00000
    167       4.2619      0.00000
    168       4.3309      0.00000
    169       5.0677      0.00000
    170       5.4356      0.00000
    171       5.5032      0.00000
    172       5.7130      0.00000
    173       5.8477      0.00000
    174       5.9911      0.00000
    175       6.0470      0.00000
    176       6.1663      0.00000
    177       6.3454      0.00000
    178       6.3969      0.00000
    179       6.4612      0.00000
    180       6.6046      0.00000
    181       7.0584      0.00000
    182       7.1064      0.00000
    183       7.2683      0.00000
    184       7.3404      0.00000
    185       7.6648      0.00000
    186       7.7634      0.00000
    187       7.8534      0.00000
    188       7.9532      0.00000
    189       8.0368      0.00000
    190       8.0693      0.00000
    191       8.1417      0.00000
    192       8.2219      0.00000
    193       8.3422      0.00000
    194       8.3694      0.00000
    195       8.4290      0.00000
    196       8.4799      0.00000
    197       8.6133      0.00000
    198       8.6651      0.00000
    199       8.8271      0.00000
    200       8.9437      0.00000
    201       9.0515      0.00000
    202       9.1142      0.00000
    203       9.1690      0.00000
    204       9.2752      0.00000
    205       9.3045      0.00000
    206       9.4124      0.00000
    207       9.5105      0.00000
    208       9.5728      0.00000
    209       9.6618      0.00000
    210       9.7459      0.00000
    211       9.8153      0.00000
    212       9.9004      0.00000
    213       9.9864      0.00000
    214      10.0342      0.00000
    215      10.1086      0.00000
    216      10.1509      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0435      2.00000
      2     -22.0050      2.00000
      3     -21.9831      2.00000
      4     -21.9607      2.00000
      5     -21.8562      2.00000
      6     -21.8537      2.00000
      7     -21.8361      2.00000
      8     -21.8295      2.00000
      9     -21.8070      2.00000
     10     -21.7996      2.00000
     11     -21.7815      2.00000
     12     -21.7716      2.00000
     13     -20.0387      2.00000
     14     -20.0341      2.00000
     15     -20.0334      2.00000
     16     -20.0317      2.00000
     17     -19.8039      2.00000
     18     -19.7604      2.00000
     19     -19.7131      2.00000
     20     -19.6911      2.00000
     21     -19.5783      2.00000
     22     -19.5605      2.00000
     23     -19.5501      2.00000
     24     -19.5419      2.00000
     25     -19.5151      2.00000
     26     -19.4886      2.00000
     27     -19.4730      2.00000
     28     -19.4717      2.00000
     29     -14.4674      2.00000
     30     -14.4662      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9210      2.00000
     34      -9.8912      2.00000
     35      -9.8395      2.00000
     36      -9.8103      2.00000
     37      -9.7216      2.00000
     38      -9.6573      2.00000
     39      -9.6447      2.00000
     40      -9.6185      2.00000
     41      -9.2417      2.00000
     42      -9.1837      2.00000
     43      -9.0589      2.00000
     44      -9.0261      2.00000
     45      -8.6122      2.00000
     46      -8.6030      2.00000
     47      -8.5885      2.00000
     48      -8.5781      2.00000
     49      -8.4782      2.00000
     50      -8.4181      2.00000
     51      -8.3002      2.00000
     52      -8.2589      2.00000
     53      -8.2433      2.00000
     54      -8.1911      2.00000
     55      -8.1114      2.00000
     56      -7.9654      2.00000
     57      -7.5915      2.00000
     58      -7.5274      2.00000
     59      -7.4519      2.00000
     60      -7.4186      2.00000
     61      -7.4183      2.00000
     62      -7.3912      2.00000
     63      -7.3873      2.00000
     64      -7.3549      2.00000
     65      -7.1429      2.00000
     66      -7.1300      2.00000
     67      -7.0803      2.00000
     68      -7.0576      2.00000
     69      -6.7839      2.00000
     70      -6.7304      2.00000
     71      -6.6841      2.00000
     72      -6.6363      2.00000
     73      -6.5890      2.00000
     74      -6.5631      2.00000
     75      -6.4224      2.00000
     76      -6.3954      2.00000
     77      -6.3061      2.00000
     78      -6.2465      2.00000
     79      -6.2128      2.00000
     80      -6.1389      2.00000
     81      -5.9830      2.00000
     82      -5.8490      2.00000
     83      -5.8426      2.00000
     84      -5.7273      2.00000
     85      -5.6902      2.00000
     86      -5.6156      2.00000
     87      -5.5825      2.00000
     88      -5.5569      2.00000
     89      -5.5080      2.00000
     90      -5.4914      2.00000
     91      -5.4289      2.00000
     92      -5.4172      2.00000
     93      -5.1949      2.00000
     94      -5.1612      2.00000
     95      -5.1484      2.00000
     96      -5.0746      2.00000
     97      -4.8651      2.00000
     98      -4.8112      2.00000
     99      -4.7857      2.00000
    100      -4.6900      2.00000
    101      -4.6794      2.00000
    102      -4.6266      2.00000
    103      -4.6242      2.00000
    104      -4.5687      2.00000
    105      -4.5651      2.00000
    106      -4.5115      2.00000
    107      -4.4950      2.00000
    108      -4.4376      2.00000
    109      -4.2508      2.00000
    110      -4.2289      2.00000
    111      -4.1594      2.00000
    112      -4.1436      2.00000
    113      -4.1035      2.00000
    114      -4.0449      2.00000
    115      -4.0240      2.00000
    116      -3.9782      2.00000
    117      -3.6304      2.00000
    118      -3.2885      2.00000
    119      -3.2715      2.00000
    120      -3.1069      2.00000
    121      -2.6447      2.00000
    122      -2.6422      2.00000
    123      -2.5922      2.00000
    124      -2.5397      2.00000
    125      -2.4783      2.00000
    126      -2.4321      2.00000
    127      -2.4000      2.00000
    128      -2.3961      2.00000
    129      -2.3098      2.00000
    130      -2.2707      2.00000
    131      -2.2411      2.00000
    132      -2.2002      2.00000
    133      -2.1936      2.00000
    134      -2.1642      2.00000
    135      -2.1447      2.00000
    136      -2.1197      2.00000
    137      -2.0770      2.00000
    138      -2.0134      2.00000
    139      -1.9758      2.00000
    140      -1.8604      2.00000
    141      -1.8552      2.00000
    142      -1.7266      2.00000
    143      -1.6653      2.00000
    144      -1.6592      2.00000
    145      -1.3648      2.00000
    146      -1.2941      2.00000
    147      -1.2859      2.00000
    148      -1.2709      2.00000
    149      -1.1887      2.00000
    150      -1.1799      2.00000
    151      -1.0919      2.00000
    152      -1.0399      2.00001
    153      -0.9925      2.00011
    154      -0.9057      2.00728
    155      -0.8505      2.03963
    156      -0.8219      2.06458
    157       3.6024      0.00000
    158       3.6733      0.00000
    159       3.7482      0.00000
    160       3.8150      0.00000
    161       3.8478      0.00000
    162       3.8713      0.00000
    163       3.9507      0.00000
    164       3.9859      0.00000
    165       4.0917      0.00000
    166       4.1527      0.00000
    167       4.2193      0.00000
    168       4.3333      0.00000
    169       4.8233      0.00000
    170       5.2867      0.00000
    171       5.2946      0.00000
    172       5.6503      0.00000
    173       6.0303      0.00000
    174       6.0923      0.00000
    175       6.2625      0.00000
    176       6.3032      0.00000
    177       6.5869      0.00000
    178       6.6040      0.00000
    179       6.7462      0.00000
    180       6.8552      0.00000
    181       6.9323      0.00000
    182       7.0519      0.00000
    183       7.1399      0.00000
    184       7.2968      0.00000
    185       7.4430      0.00000
    186       7.5845      0.00000
    187       7.6278      0.00000
    188       7.8732      0.00000
    189       7.9654      0.00000
    190       7.9948      0.00000
    191       8.1642      0.00000
    192       8.1993      0.00000
    193       8.3447      0.00000
    194       8.4216      0.00000
    195       8.4653      0.00000
    196       8.5289      0.00000
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    198       8.7016      0.00000
    199       8.7915      0.00000
    200       8.9026      0.00000
    201       9.0018      0.00000
    202       9.1241      0.00000
    203       9.1618      0.00000
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    206       9.2977      0.00000
    207       9.3255      0.00000
    208       9.5388      0.00000
    209       9.6532      0.00000
    210       9.7185      0.00000
    211       9.9645      0.00000
    212      10.0219      0.00000
    213      10.0684      0.00000
    214      10.0990      0.00000
    215      10.1435      0.00000
    216      10.1593      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9941      2.00000
      3     -21.9662      2.00000
      4     -21.9528      2.00000
      5     -21.8780      2.00000
      6     -21.8760      2.00000
      7     -21.8426      2.00000
      8     -21.8354      2.00000
      9     -21.8121      2.00000
     10     -21.8013      2.00000
     11     -21.7851      2.00000
     12     -21.7758      2.00000
     13     -20.0353      2.00000
     14     -20.0331      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.7784      2.00000
     18     -19.7497      2.00000
     19     -19.7000      2.00000
     20     -19.6830      2.00000
     21     -19.6024      2.00000
     22     -19.6014      2.00000
     23     -19.5471      2.00000
     24     -19.5451      2.00000
     25     -19.5060      2.00000
     26     -19.5006      2.00000
     27     -19.4686      2.00000
     28     -19.4638      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8355      2.00000
     34      -9.8056      2.00000
     35      -9.7560      2.00000
     36      -9.7157      2.00000
     37      -9.6411      2.00000
     38      -9.6270      2.00000
     39      -9.5857      2.00000
     40      -9.5606      2.00000
     41      -9.3879      2.00000
     42      -9.3016      2.00000
     43      -9.2661      2.00000
     44      -9.2226      2.00000
     45      -8.7177      2.00000
     46      -8.7063      2.00000
     47      -8.5849      2.00000
     48      -8.5762      2.00000
     49      -8.4115      2.00000
     50      -8.3607      2.00000
     51      -8.3026      2.00000
     52      -8.2770      2.00000
     53      -8.2112      2.00000
     54      -8.1350      2.00000
     55      -8.1134      2.00000
     56      -7.9870      2.00000
     57      -7.5390      2.00000
     58      -7.5198      2.00000
     59      -7.4929      2.00000
     60      -7.4700      2.00000
     61      -7.3991      2.00000
     62      -7.3757      2.00000
     63      -7.3632      2.00000
     64      -7.3448      2.00000
     65      -7.0977      2.00000
     66      -7.0908      2.00000
     67      -7.0769      2.00000
     68      -7.0475      2.00000
     69      -6.7523      2.00000
     70      -6.6886      2.00000
     71      -6.6777      2.00000
     72      -6.6448      2.00000
     73      -6.5745      2.00000
     74      -6.5548      2.00000
     75      -6.4767      2.00000
     76      -6.4298      2.00000
     77      -6.3224      2.00000
     78      -6.3091      2.00000
     79      -6.2449      2.00000
     80      -6.2016      2.00000
     81      -5.9885      2.00000
     82      -5.9266      2.00000
     83      -5.8111      2.00000
     84      -5.7789      2.00000
     85      -5.6411      2.00000
     86      -5.6084      2.00000
     87      -5.5739      2.00000
     88      -5.5396      2.00000
     89      -5.5033      2.00000
     90      -5.4848      2.00000
     91      -5.4170      2.00000
     92      -5.3654      2.00000
     93      -5.2238      2.00000
     94      -5.1641      2.00000
     95      -5.1190      2.00000
     96      -5.1048      2.00000
     97      -4.8880      2.00000
     98      -4.8298      2.00000
     99      -4.7763      2.00000
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    106      -4.5138      2.00000
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    110      -4.2482      2.00000
    111      -4.2409      2.00000
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    113      -4.1152      2.00000
    114      -4.0410      2.00000
    115      -4.0112      2.00000
    116      -3.8819      2.00000
    117      -3.3344      2.00000
    118      -3.1310      2.00000
    119      -2.9352      2.00000
    120      -2.8811      2.00000
    121      -2.8045      2.00000
    122      -2.7641      2.00000
    123      -2.6224      2.00000
    124      -2.5358      2.00000
    125      -2.4782      2.00000
    126      -2.4231      2.00000
    127      -2.3661      2.00000
    128      -2.3338      2.00000
    129      -2.2977      2.00000
    130      -2.2731      2.00000
    131      -2.2435      2.00000
    132      -2.2122      2.00000
    133      -2.1746      2.00000
    134      -2.1129      2.00000
    135      -2.0783      2.00000
    136      -2.0487      2.00000
    137      -2.0133      2.00000
    138      -1.9911      2.00000
    139      -1.9611      2.00000
    140      -1.9286      2.00000
    141      -1.8613      2.00000
    142      -1.8005      2.00000
    143      -1.7556      2.00000
    144      -1.7390      2.00000
    145      -1.4826      2.00000
    146      -1.4483      2.00000
    147      -1.3480      2.00000
    148      -1.2888      2.00000
    149      -1.2336      2.00000
    150      -1.1692      2.00000
    151      -1.1342      2.00000
    152      -1.1054      2.00000
    153      -0.9558      2.00080
    154      -0.8918      2.01205
    155      -0.8304      2.05785
    156      -0.7746      2.02711
    157       3.5955      0.00000
    158       3.6406      0.00000
    159       3.7013      0.00000
    160       3.7617      0.00000
    161       3.8257      0.00000
    162       3.8754      0.00000
    163       3.9047      0.00000
    164       3.9479      0.00000
    165       4.1306      0.00000
    166       4.2146      0.00000
    167       4.2618      0.00000
    168       4.3310      0.00000
    169       5.0680      0.00000
    170       5.4354      0.00000
    171       5.5035      0.00000
    172       5.7120      0.00000
    173       5.8475      0.00000
    174       5.9917      0.00000
    175       6.0471      0.00000
    176       6.1663      0.00000
    177       6.3458      0.00000
    178       6.3968      0.00000
    179       6.4614      0.00000
    180       6.6044      0.00000
    181       7.0569      0.00000
    182       7.1069      0.00000
    183       7.2692      0.00000
    184       7.3406      0.00000
    185       7.6649      0.00000
    186       7.7634      0.00000
    187       7.8532      0.00000
    188       7.9515      0.00000
    189       8.0376      0.00000
    190       8.0700      0.00000
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    192       8.2215      0.00000
    193       8.3425      0.00000
    194       8.3696      0.00000
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    196       8.4791      0.00000
    197       8.6131      0.00000
    198       8.6657      0.00000
    199       8.8271      0.00000
    200       8.9434      0.00000
    201       9.0518      0.00000
    202       9.1144      0.00000
    203       9.1678      0.00000
    204       9.2754      0.00000
    205       9.3044      0.00000
    206       9.4124      0.00000
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    208       9.5739      0.00000
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    210       9.7462      0.00000
    211       9.8155      0.00000
    212       9.8997      0.00000
    213       9.9869      0.00000
    214      10.0333      0.00000
    215      10.1087      0.00000
    216      10.1521      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0391      2.00000
      2     -22.0121      2.00000
      3     -21.9330      2.00000
      4     -21.9314      2.00000
      5     -21.9003      2.00000
      6     -21.8936      2.00000
      7     -21.8297      2.00000
      8     -21.8238      2.00000
      9     -21.8068      2.00000
     10     -21.7991      2.00000
     11     -21.7887      2.00000
     12     -21.7739      2.00000
     13     -20.0364      2.00000
     14     -20.0329      2.00000
     15     -20.0319      2.00000
     16     -20.0316      2.00000
     17     -19.8133      2.00000
     18     -19.7785      2.00000
     19     -19.6554      2.00000
     20     -19.6466      2.00000
     21     -19.6375      2.00000
     22     -19.6327      2.00000
     23     -19.5344      2.00000
     24     -19.5311      2.00000
     25     -19.4986      2.00000
     26     -19.4779      2.00000
     27     -19.4729      2.00000
     28     -19.4710      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4631      2.00000
     32     -14.4626      2.00000
     33      -9.8453      2.00000
     34      -9.7948      2.00000
     35      -9.7747      2.00000
     36      -9.7060      2.00000
     37      -9.6766      2.00000
     38      -9.6388      2.00000
     39      -9.5746      2.00000
     40      -9.5279      2.00000
     41      -9.4239      2.00000
     42      -9.2941      2.00000
     43      -9.2480      2.00000
     44      -9.2054      2.00000
     45      -8.7074      2.00000
     46      -8.6969      2.00000
     47      -8.5782      2.00000
     48      -8.5749      2.00000
     49      -8.4453      2.00000
     50      -8.4295      2.00000
     51      -8.2642      2.00000
     52      -8.2583      2.00000
     53      -8.2122      2.00000
     54      -8.1843      2.00000
     55      -8.0541      2.00000
     56      -7.9382      2.00000
     57      -7.5544      2.00000
     58      -7.5187      2.00000
     59      -7.4890      2.00000
     60      -7.4622      2.00000
     61      -7.4232      2.00000
     62      -7.3794      2.00000
     63      -7.3590      2.00000
     64      -7.3424      2.00000
     65      -7.1019      2.00000
     66      -7.0996      2.00000
     67      -7.0731      2.00000
     68      -7.0382      2.00000
     69      -6.7313      2.00000
     70      -6.6749      2.00000
     71      -6.6707      2.00000
     72      -6.6222      2.00000
     73      -6.5953      2.00000
     74      -6.5839      2.00000
     75      -6.4891      2.00000
     76      -6.4871      2.00000
     77      -6.3050      2.00000
     78      -6.3006      2.00000
     79      -6.2251      2.00000
     80      -6.2183      2.00000
     81      -6.0021      2.00000
     82      -5.9203      2.00000
     83      -5.7781      2.00000
     84      -5.7512      2.00000
     85      -5.6542      2.00000
     86      -5.5924      2.00000
     87      -5.5797      2.00000
     88      -5.5472      2.00000
     89      -5.5110      2.00000
     90      -5.4606      2.00000
     91      -5.4115      2.00000
     92      -5.3729      2.00000
     93      -5.2124      2.00000
     94      -5.1966      2.00000
     95      -5.0999      2.00000
     96      -5.0974      2.00000
     97      -4.8520      2.00000
     98      -4.8306      2.00000
     99      -4.7711      2.00000
    100      -4.7233      2.00000
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    107      -4.4853      2.00000
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    111      -4.2061      2.00000
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    113      -4.1597      2.00000
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    117      -3.4908      2.00000
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    150      -1.1457      2.00000
    151      -1.0649      2.00000
    152      -1.0284      2.00001
    153      -1.0067      2.00005
    154      -0.8853      2.01501
    155      -0.8641      2.02832
    156      -0.8229      2.06388
    157       3.5482      0.00000
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    159       3.7212      0.00000
    160       3.7602      0.00000
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    170       5.3496      0.00000
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    179       6.5730      0.00000
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    183       7.1243      0.00000
    184       7.1970      0.00000
    185       7.6625      0.00000
    186       7.6811      0.00000
    187       7.8120      0.00000
    188       7.9220      0.00000
    189       7.9343      0.00000
    190       8.0566      0.00000
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    192       8.1274      0.00000
    193       8.2227      0.00000
    194       8.2397      0.00000
    195       8.3938      0.00000
    196       8.5079      0.00000
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    198       8.6678      0.00000
    199       8.8131      0.00000
    200       8.8988      0.00000
    201       8.9015      0.00000
    202       9.0839      0.00000
    203       9.1809      0.00000
    204       9.2046      0.00000
    205       9.2538      0.00000
    206       9.4732      0.00000
    207       9.5566      0.00000
    208       9.6834      0.00000
    209       9.7508      0.00000
    210       9.8047      0.00000
    211       9.8843      0.00000
    212       9.9222      0.00000
    213       9.9922      0.00000
    214      10.0899      0.00000
    215      10.1250      0.00000
    216      10.2171      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9941      2.00000
      3     -21.9662      2.00000
      4     -21.9528      2.00000
      5     -21.8781      2.00000
      6     -21.8759      2.00000
      7     -21.8427      2.00000
      8     -21.8353      2.00000
      9     -21.8121      2.00000
     10     -21.8012      2.00000
     11     -21.7851      2.00000
     12     -21.7758      2.00000
     13     -20.0352      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0314      2.00000
     17     -19.7783      2.00000
     18     -19.7497      2.00000
     19     -19.7000      2.00000
     20     -19.6831      2.00000
     21     -19.6025      2.00000
     22     -19.6013      2.00000
     23     -19.5472      2.00000
     24     -19.5450      2.00000
     25     -19.5060      2.00000
     26     -19.5006      2.00000
     27     -19.4686      2.00000
     28     -19.4638      2.00000
     29     -14.4661      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4633      2.00000
     33      -9.8355      2.00000
     34      -9.8056      2.00000
     35      -9.7564      2.00000
     36      -9.7156      2.00000
     37      -9.6398      2.00000
     38      -9.6270      2.00000
     39      -9.5869      2.00000
     40      -9.5609      2.00000
     41      -9.3864      2.00000
     42      -9.3029      2.00000
     43      -9.2671      2.00000
     44      -9.2215      2.00000
     45      -8.7179      2.00000
     46      -8.7063      2.00000
     47      -8.5846      2.00000
     48      -8.5762      2.00000
     49      -8.4120      2.00000
     50      -8.3598      2.00000
     51      -8.3025      2.00000
     52      -8.2772      2.00000
     53      -8.2112      2.00000
     54      -8.1354      2.00000
     55      -8.1135      2.00000
     56      -7.9869      2.00000
     57      -7.5390      2.00000
     58      -7.5194      2.00000
     59      -7.4928      2.00000
     60      -7.4701      2.00000
     61      -7.3991      2.00000
     62      -7.3760      2.00000
     63      -7.3633      2.00000
     64      -7.3450      2.00000
     65      -7.0982      2.00000
     66      -7.0908      2.00000
     67      -7.0760      2.00000
     68      -7.0478      2.00000
     69      -6.7523      2.00000
     70      -6.6886      2.00000
     71      -6.6775      2.00000
     72      -6.6447      2.00000
     73      -6.5743      2.00000
     74      -6.5550      2.00000
     75      -6.4772      2.00000
     76      -6.4297      2.00000
     77      -6.3222      2.00000
     78      -6.3090      2.00000
     79      -6.2452      2.00000
     80      -6.2016      2.00000
     81      -5.9885      2.00000
     82      -5.9266      2.00000
     83      -5.8111      2.00000
     84      -5.7786      2.00000
     85      -5.6411      2.00000
     86      -5.6088      2.00000
     87      -5.5737      2.00000
     88      -5.5395      2.00000
     89      -5.5035      2.00000
     90      -5.4848      2.00000
     91      -5.4169      2.00000
     92      -5.3654      2.00000
     93      -5.2237      2.00000
     94      -5.1642      2.00000
     95      -5.1190      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7762      2.00000
    100      -4.7384      2.00000
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    104      -4.6130      2.00000
    105      -4.5835      2.00000
    106      -4.5138      2.00000
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    108      -4.4262      2.00000
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    116      -3.8819      2.00000
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    157       3.5954      0.00000
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    191       8.1405      0.00000
    192       8.2220      0.00000
    193       8.3417      0.00000
    194       8.3698      0.00000
    195       8.4287      0.00000
    196       8.4797      0.00000
    197       8.6139      0.00000
    198       8.6657      0.00000
    199       8.8268      0.00000
    200       8.9433      0.00000
    201       9.0518      0.00000
    202       9.1142      0.00000
    203       9.1676      0.00000
    204       9.2750      0.00000
    205       9.3045      0.00000
    206       9.4122      0.00000
    207       9.5104      0.00000
    208       9.5721      0.00000
    209       9.6641      0.00000
    210       9.7468      0.00000
    211       9.8149      0.00000
    212       9.9003      0.00000
    213       9.9874      0.00000
    214      10.0344      0.00000
    215      10.1095      0.00000
    216      10.1507      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0173      2.00000
      2     -21.9940      2.00000
      3     -21.9663      2.00000
      4     -21.9527      2.00000
      5     -21.8781      2.00000
      6     -21.8761      2.00000
      7     -21.8425      2.00000
      8     -21.8354      2.00000
      9     -21.8121      2.00000
     10     -21.8013      2.00000
     11     -21.7851      2.00000
     12     -21.7758      2.00000
     13     -20.0352      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0315      2.00000
     17     -19.7784      2.00000
     18     -19.7496      2.00000
     19     -19.7002      2.00000
     20     -19.6829      2.00000
     21     -19.6025      2.00000
     22     -19.6014      2.00000
     23     -19.5472      2.00000
     24     -19.5450      2.00000
     25     -19.5060      2.00000
     26     -19.5006      2.00000
     27     -19.4685      2.00000
     28     -19.4639      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4633      2.00000
     33      -9.8354      2.00000
     34      -9.8056      2.00000
     35      -9.7561      2.00000
     36      -9.7157      2.00000
     37      -9.6405      2.00000
     38      -9.6269      2.00000
     39      -9.5869      2.00000
     40      -9.5606      2.00000
     41      -9.3865      2.00000
     42      -9.3010      2.00000
     43      -9.2693      2.00000
     44      -9.2212      2.00000
     45      -8.7179      2.00000
     46      -8.7063      2.00000
     47      -8.5845      2.00000
     48      -8.5765      2.00000
     49      -8.4113      2.00000
     50      -8.3600      2.00000
     51      -8.3025      2.00000
     52      -8.2772      2.00000
     53      -8.2106      2.00000
     54      -8.1357      2.00000
     55      -8.1137      2.00000
     56      -7.9873      2.00000
     57      -7.5388      2.00000
     58      -7.5194      2.00000
     59      -7.4933      2.00000
     60      -7.4699      2.00000
     61      -7.3988      2.00000
     62      -7.3758      2.00000
     63      -7.3637      2.00000
     64      -7.3449      2.00000
     65      -7.0980      2.00000
     66      -7.0911      2.00000
     67      -7.0760      2.00000
     68      -7.0477      2.00000
     69      -6.7525      2.00000
     70      -6.6889      2.00000
     71      -6.6777      2.00000
     72      -6.6448      2.00000
     73      -6.5742      2.00000
     74      -6.5546      2.00000
     75      -6.4767      2.00000
     76      -6.4297      2.00000
     77      -6.3224      2.00000
     78      -6.3088      2.00000
     79      -6.2451      2.00000
     80      -6.2019      2.00000
     81      -5.9886      2.00000
     82      -5.9264      2.00000
     83      -5.8112      2.00000
     84      -5.7785      2.00000
     85      -5.6413      2.00000
     86      -5.6085      2.00000
     87      -5.5738      2.00000
     88      -5.5397      2.00000
     89      -5.5033      2.00000
     90      -5.4848      2.00000
     91      -5.4170      2.00000
     92      -5.3654      2.00000
     93      -5.2237      2.00000
     94      -5.1643      2.00000
     95      -5.1191      2.00000
     96      -5.1048      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7763      2.00000
    100      -4.7386      2.00000
    101      -4.6967      2.00000
    102      -4.6693      2.00000
    103      -4.6253      2.00000
    104      -4.6129      2.00000
    105      -4.5836      2.00000
    106      -4.5138      2.00000
    107      -4.4628      2.00000
    108      -4.4262      2.00000
    109      -4.2659      2.00000
    110      -4.2483      2.00000
    111      -4.2409      2.00000
    112      -4.2164      2.00000
    113      -4.1152      2.00000
    114      -4.0409      2.00000
    115      -4.0114      2.00000
    116      -3.8818      2.00000
    117      -3.3343      2.00000
    118      -3.1310      2.00000
    119      -2.9353      2.00000
    120      -2.8809      2.00000
    121      -2.8043      2.00000
    122      -2.7641      2.00000
    123      -2.6225      2.00000
    124      -2.5364      2.00000
    125      -2.4784      2.00000
    126      -2.4232      2.00000
    127      -2.3660      2.00000
    128      -2.3336      2.00000
    129      -2.2977      2.00000
    130      -2.2730      2.00000
    131      -2.2434      2.00000
    132      -2.2123      2.00000
    133      -2.1747      2.00000
    134      -2.1129      2.00000
    135      -2.0781      2.00000
    136      -2.0490      2.00000
    137      -2.0133      2.00000
    138      -1.9909      2.00000
    139      -1.9611      2.00000
    140      -1.9286      2.00000
    141      -1.8616      2.00000
    142      -1.8005      2.00000
    143      -1.7554      2.00000
    144      -1.7388      2.00000
    145      -1.4827      2.00000
    146      -1.4483      2.00000
    147      -1.3477      2.00000
    148      -1.2883      2.00000
    149      -1.2345      2.00000
    150      -1.1693      2.00000
    151      -1.1339      2.00000
    152      -1.1051      2.00000
    153      -0.9557      2.00080
    154      -0.8922      2.01190
    155      -0.8304      2.05791
    156      -0.7746      2.02693
    157       3.5953      0.00000
    158       3.6405      0.00000
    159       3.7018      0.00000
    160       3.7615      0.00000
    161       3.8256      0.00000
    162       3.8756      0.00000
    163       3.9048      0.00000
    164       3.9476      0.00000
    165       4.1304      0.00000
    166       4.2147      0.00000
    167       4.2623      0.00000
    168       4.3307      0.00000
    169       5.0678      0.00000
    170       5.4353      0.00000
    171       5.5032      0.00000
    172       5.7135      0.00000
    173       5.8472      0.00000
    174       5.9913      0.00000
    175       6.0473      0.00000
    176       6.1662      0.00000
    177       6.3455      0.00000
    178       6.3971      0.00000
    179       6.4616      0.00000
    180       6.6040      0.00000
    181       7.0561      0.00000
    182       7.1076      0.00000
    183       7.2686      0.00000
    184       7.3410      0.00000
    185       7.6650      0.00000
    186       7.7639      0.00000
    187       7.8543      0.00000
    188       7.9514      0.00000
    189       8.0370      0.00000
    190       8.0693      0.00000
    191       8.1417      0.00000
    192       8.2212      0.00000
    193       8.3413      0.00000
    194       8.3696      0.00000
    195       8.4307      0.00000
    196       8.4794      0.00000
    197       8.6135      0.00000
    198       8.6657      0.00000
    199       8.8267      0.00000
    200       8.9435      0.00000
    201       9.0515      0.00000
    202       9.1145      0.00000
    203       9.1683      0.00000
    204       9.2753      0.00000
    205       9.3040      0.00000
    206       9.4121      0.00000
    207       9.5105      0.00000
    208       9.5725      0.00000
    209       9.6619      0.00000
    210       9.7460      0.00000
    211       9.8150      0.00000
    212       9.9020      0.00000
    213       9.9869      0.00000
    214      10.0333      0.00000
    215      10.1088      0.00000
    216      10.1512      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.843   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.843  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.512  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.099  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.908
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.875   1.708   0.000   2.583
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.632   0.045   0.000   0.677
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.947 131.267  39.663 249.877

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.75: real time    3.75
    STRESS:  cpu time    7.53: real time    7.54
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.95597 -2965.12184 -3818.84138     0.07223     0.28664    -0.11048
  Hartree  3196.53073  3661.03920  3275.17885     0.11029     0.09399    -0.05395
  E(xc)   -1437.41303 -1435.01251 -1436.88864     0.00030     0.00029     0.00029
  Local   -3195.01217 -4499.96911 -3309.81772    -0.21977    -0.33041     0.15374
  n-local  -948.39274  -979.43892  -965.29357     0.00075    -0.00614     0.00720
  augment   313.69401   319.29600   317.86603     0.00068     0.00084    -0.00166
  Kinetic  5261.33886  5254.22911  5293.42542    -0.02039    -0.01115    -0.05575
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.98343     0.21569     0.82273    -0.05591     0.03404    -0.06061
  in kB       2.06195     0.45223     1.72501    -0.11722     0.07137    -0.12708
  external pressure =        1.41 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.241E-03 0.132E-02 -.151E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.630E-05 0.323E-03 0.748E-03
   0.100E+03 0.910E+02 -.114E+03   -.884E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.833E-03 -.535E-03 -.924E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.571E-03 -.244E-03 0.110E-02
   0.835E+02 -.987E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.391E+02 0.746E+01 -.117E+02   0.382E-02 -.203E-02 -.423E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.220E-03 -.221E-03 0.952E-03
   0.834E+02 0.987E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.289E-03 0.613E-03 -.395E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.996E-04 0.375E-03 0.851E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.805E-04 -.674E-03 -.470E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.143E-03 -.410E-03 0.377E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.129E-02 0.549E-03 -.847E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.413E-03 -.321E-04 0.755E-03
   -.642E+02 -.752E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.776E-03 0.127E-02 -.537E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.657E-03 -.156E-03 0.441E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.691E-03 -.525E-04 -.801E-03
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.337E-03 0.122E-04 0.581E-03
   -.820E+02 -.160E+03 -.483E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.104E-02 0.103E-03 -.119E-02
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.368E-03 -.200E-03 0.106E-02
   -.820E+02 0.160E+03 -.484E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.768E-03 0.606E-03 -.154E-02
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.130E-03 0.199E-03 0.101E-02
   0.995E+01 -.161E+03 0.414E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.339E+02   -.315E-03 0.605E-03 0.303E-04
   -.996E+01 0.161E+03 0.410E+01   0.198E+02 -.185E+03 0.298E+02   -.984E+01 0.245E+02 -.339E+02   -.917E-03 0.620E-03 -.205E-03
   0.996E+01 0.161E+03 0.413E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   0.241E-03 -.362E-06 0.140E-03
   -.993E+01 -.161E+03 0.415E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   0.140E-02 -.115E-03 0.436E-03
   -.588E+02 0.808E+02 0.408E+02   0.632E+02 -.857E+02 -.447E+02   -.443E+01 0.495E+01 0.397E+01   -.283E-03 -.186E-02 -.290E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.268E-03 0.183E-03 0.366E-03
   -.587E+02 -.811E+02 0.410E+02   0.631E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.461E-04 -.303E-03 -.348E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.118E-03 -.880E-04 0.490E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   -.314E-04 0.106E-03 -.657E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.122E-03 -.112E-03 0.573E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.138E-03 0.197E-03 -.581E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.373E-03 -.689E-04 0.710E-03
   -.271E+02 0.110E+03 -.467E+01   0.274E+02 -.118E+03 0.453E+01   -.289E+00 0.777E+01 0.151E+00   -.457E-03 0.248E-03 -.322E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.454E+01   0.289E+00 -.777E+01 0.151E+00   -.394E-03 0.776E-04 0.452E-03
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.290E+00 -.777E+01 0.151E+00   0.302E-03 -.707E-04 -.421E-03
   0.271E+02 0.110E+03 -.467E+01   -.274E+02 -.118E+03 0.452E+01   0.289E+00 0.777E+01 0.151E+00   0.364E-03 0.716E-05 0.412E-03
   -.328E+02 0.361E+02 0.227E+02   0.361E+02 -.399E+02 -.257E+02   -.315E+01 0.378E+01 0.297E+01   -.656E-03 0.199E-03 -.106E-04
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.838E-04 -.102E-05 0.791E-04
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.567E-04 -.114E-04 -.192E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.542E-04 0.338E-04 0.149E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.675E-04 -.910E-06 -.174E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.217E-04 -.207E-04 0.155E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.629E-04 0.376E-04 -.103E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.574E-04 -.155E-04 0.215E-03
   -.709E+01 0.548E+02 -.742E+00   0.740E+01 -.604E+02 0.644E+00   -.312E+00 0.569E+01 0.946E-01   -.104E-03 0.242E-04 -.857E-04
   0.709E+01 -.548E+02 -.745E+00   -.740E+01 0.604E+02 0.647E+00   0.312E+00 -.569E+01 0.946E-01   -.833E-04 0.408E-04 0.179E-03
   -.709E+01 -.548E+02 -.746E+00   0.740E+01 0.604E+02 0.648E+00   -.312E+00 -.569E+01 0.946E-01   0.908E-04 -.670E-04 -.119E-03
   0.709E+01 0.548E+02 -.743E+00   -.740E+01 -.604E+02 0.645E+00   0.312E+00 0.569E+01 0.946E-01   0.910E-04 -.961E-05 0.134E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.140E-03 0.123E-04 -.165E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.624E-04 -.162E-04 0.120E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.117E-03 -.491E-04 -.702E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.861E-04 0.105E-04 0.130E-03
   0.360E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.352E+02   -.728E+00 0.464E+01 0.479E+01   0.133E-03 0.105E-03 -.103E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.589E-04 -.108E-04 0.157E-03
   0.361E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.894E-04 -.464E-04 -.354E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.332E-04 0.492E-05 0.149E-03
   -.389E+02 0.801E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.941E-04 0.352E-04 -.101E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.494E-04 0.179E-04 0.120E-04
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.894E-04 -.531E-04 0.729E-05
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.181E-03 0.441E-06 0.215E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.267E-04 0.825E-04 0.496E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.178E-03 -.696E-04 0.594E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.127E-05 -.225E-04 -.106E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.684E-04 -.178E-04 -.102E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.123E-04 -.994E-05 0.610E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.126E-03 0.355E-04 0.125E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.258E-04 -.748E-04 -.739E-06
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.155E-03 -.151E-03 0.302E-04
   -.511E+02 0.341E+00 0.463E+02   0.560E+02 0.117E+00 -.493E+02   -.495E+01 -.462E+00 0.294E+01   0.502E-03 -.642E-04 -.696E-03
   0.511E+02 -.348E+00 0.463E+02   -.561E+02 -.112E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.392E-03 0.126E-04 0.482E-03
   -.511E+02 -.353E+00 0.464E+02   0.560E+02 -.107E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   -.461E-03 -.300E-03 -.621E-04
   0.511E+02 0.344E+00 0.463E+02   -.560E+02 0.117E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.627E-03 -.532E-04 0.527E-03
   0.140E+03 0.201E+02 0.404E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.276E-03 0.107E-03 -.179E-03
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.576E-03 -.614E-04 0.434E-03
   0.140E+03 -.201E+02 0.405E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.303E-03 -.255E-03 -.168E-03
   -.140E+03 0.201E+02 0.402E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.375E-03 -.252E-03 -.213E-04
   -.310E+02 0.560E+01 -.111E+01   0.303E+02 -.576E+01 0.987E+00   0.641E+00 0.148E+00 0.116E+00   -.267E-02 0.226E-02 -.122E-02
   0.310E+02 -.555E+01 -.111E+01   -.303E+02 0.569E+01 0.990E+00   -.642E+00 -.145E+00 0.115E+00   -.718E-04 0.366E-03 0.131E-02
   -.309E+02 -.549E+01 -.111E+01   0.303E+02 0.564E+01 0.994E+00   0.644E+00 -.150E+00 0.112E+00   0.311E-02 0.704E-03 -.252E-02
   0.310E+02 0.555E+01 -.111E+01   -.304E+02 -.569E+01 0.990E+00   -.642E+00 0.145E+00 0.116E+00   -.128E-03 -.229E-03 0.200E-02
 -----------------------------------------------------------------------------------------------
   0.444E-01 -.814E-01 -.870E+02   -.249E-13 -.394E-12 0.181E-12   -.464E-01 0.793E-01 0.869E+02   0.323E-02 0.246E-02 -.588E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292         0.000199     -0.009408     -0.000160
      5.85174      4.41008      7.77832         0.008336     -0.000806      0.003045
      7.23227      0.58482      2.05292        -0.008368     -0.000606      0.002562
      1.49040      7.06570      7.77832         0.008295      0.000741      0.002291
      1.17849      1.78907      2.03720        -0.023135      0.015208      0.019341
      7.54419      5.86146      7.76259         0.001880     -0.006353      0.002731
      5.53982      2.03619      2.03720        -0.001828     -0.006565      0.003118
      3.18285      5.61433      7.76259         0.002063      0.006364      0.001833
      3.88750      5.58035      0.47905        -0.003164      0.001955     -0.001135
      4.83517      2.07017      6.20445         0.001231     -0.001237     -0.001042
      8.24884      5.89543      0.47905        -0.001227     -0.001355     -0.000820
      0.47384      1.75509      6.20445         0.001784      0.001254     -0.001757
      2.19921      7.04183      0.44383         0.003072      0.001427     -0.000983
      6.52346      0.60869      6.16923        -0.002981      0.000319     -0.000745
      6.56055      4.43396      0.44383         0.003167      0.000528     -0.000406
      2.16213      3.21657      6.16923        -0.003027     -0.000343     -0.001321
      4.95944      4.93485      3.06032         0.001889     -0.004390     -0.005539
      3.76324      2.71567      8.78572        -0.002047      0.004471     -0.006627
      0.59810      6.54093      3.06032         0.002013      0.004319     -0.005925
      8.12457      1.10959      8.78572        -0.001948     -0.004595     -0.005962
      4.40000      4.87738      5.22096        -0.000149     -0.006346      0.002171
      4.32268      2.77314     10.94636        -0.000516      0.005931      0.002606
      0.03866      6.59841      5.22096        -0.000089      0.006289      0.002934
      8.68401      1.05212     10.94636         0.000189     -0.006193      0.001662
      2.37244      2.12406      1.73943        -0.071143      0.047681      0.030084
      6.35023      5.52646      7.46483        -0.014451      0.016269     -0.013755
      6.73378      1.70120      1.73943         0.014273      0.016454     -0.013624
      1.98889      5.94933      7.46483        -0.014584     -0.016326     -0.014097
      2.81168      6.04831      0.95156        -0.003479     -0.008504      0.013399
      5.91099      1.60222      6.67695         0.005428      0.007434      0.013033
      7.17302      5.42748      0.95156        -0.005478      0.007112      0.013140
      1.54966      2.22304      6.67695         0.005361     -0.007418      0.013151
      4.70718      4.30298      4.13649        -0.000791      0.014491      0.005180
      4.01549      3.34754      9.86189         0.000960     -0.014563      0.005664
      0.34584      7.17281      4.13649        -0.000915     -0.014258      0.005383
      8.37683      0.47772      9.86189         0.000689      0.014572      0.004955
      2.98082      1.39735      1.17067         0.099268     -0.060676     -0.059192
      5.73435      6.25318      6.89606         0.000993     -0.002187      0.001078
      7.34966      2.42791      1.17067        -0.000966     -0.002265      0.001130
      1.37301      5.22261      6.89606         0.000979      0.002192      0.001036
      2.37727      5.57205      1.85315         0.000113      0.001227     -0.000600
      6.34540      2.07847      7.57855        -0.000316     -0.001143     -0.000530
      6.73861      5.90374      1.85315         0.000315     -0.001125     -0.000542
      1.98406      1.74679      7.57855        -0.000290      0.001134     -0.000550
      4.76269      3.19589      4.11436        -0.000160      0.000973     -0.001264
      3.95998      4.45464      9.83976         0.000198     -0.000947     -0.001338
      0.40136      0.62937      4.11436        -0.000192     -0.000958     -0.001380
      8.32132      7.02115      9.83976         0.000152      0.000947     -0.001253
      0.71609      4.85159      3.46300        -0.000830      0.002286      0.001597
      8.00658      2.79893      9.18840         0.000731     -0.002440      0.001381
      5.07743      6.62420      3.46300        -0.000731     -0.002430      0.001400
      3.64524      1.02633      9.18840         0.000748      0.002515      0.001357
      0.74117      3.15247      3.13074        -0.002781      0.005758      0.006775
      7.98150      4.49805      8.85614         0.002806     -0.007533      0.007814
      5.10251      0.67279      3.13074        -0.002687     -0.007418      0.007679
      3.62016      6.97773      8.85614         0.002742      0.007512      0.007787
      1.38574      3.72703      4.60455        -0.002833      0.002724     -0.007056
      7.33694      3.92350     10.32994         0.002699     -0.002698     -0.006926
      5.74708      0.09823      4.60455        -0.002714     -0.002680     -0.006952
      2.97560      7.55229     10.32994         0.002936      0.002621     -0.007372
      7.95018      4.68042      4.99747         0.003577     -0.003944     -0.001567
      0.77249      2.97011     10.72287        -0.003764      0.003866     -0.001601
      3.58884      6.79537      4.99747         0.003562      0.003794     -0.001598
      5.13383      0.85515     10.72287        -0.003758     -0.003855     -0.001480
      8.13240      3.03149      5.17369        -0.000647      0.006834     -0.003946
      0.59027      4.61903     10.89909         0.000578     -0.006786     -0.003864
      3.77106      0.79377      5.17369        -0.000677     -0.006723     -0.003846
      4.95161      6.85675     10.89909         0.000679      0.006922     -0.003957
      0.63090      3.88174      3.88237         0.009285     -0.004263     -0.000669
      8.09177      3.76879      9.60776        -0.009183      0.005314     -0.001341
      4.99224      7.59405      3.88237         0.009265      0.005298     -0.001505
      3.73043      0.05648      9.60776        -0.009269     -0.005360     -0.000977
      8.04581      3.79255      4.47702        -0.010594     -0.004020      0.003382
      0.67686      3.85797     10.20242         0.010456      0.004152      0.003549
      3.68447      0.03271      4.47702        -0.010450      0.004217      0.003518
      5.03820      7.61781     10.20242         0.010686     -0.004177      0.003102
      4.72373      3.82033      1.26521         0.000826     -0.000478     -0.001845
      3.99894      3.83020      6.99060        -0.000680     -0.000716     -0.001503
      0.36239      0.00493      1.26521        -0.000954      0.000355     -0.000482
      8.36028      7.64559      6.99060        -0.000627      0.000623     -0.001836
 -----------------------------------------------------------------------------------
    total drift:                                0.001168      0.000381     -0.157842


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62155453 eV

  energy  without entropy=     -482.63878731  energy(sigma->0) =     -482.62729879

 d Force = 0.7926778E-05[-0.149E-02, 0.150E-02]  d Energy = 0.1466486E-04-0.674E-05
 d Force =-0.5373757E+00[-0.541E+00,-0.534E+00]  d Ewald  =-0.5373969E+00 0.211E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  34/ 66
  Displacement:        2/  2
  Total:              68/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.03: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   41.24: real time   41.34


----------------------------------------- Iteration   70(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    5.14: real time    5.14
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.24: real time    5.24

 eigenvalue-minimisations  :  4128
 total energy-change (2. order) : 0.6258846E-04  (-0.3619910E-02)
 number of electron     312.0020629 magnetization 
 augmentation part       51.5872224 magnetization 

 Broyden mixing:
  rms(total) = 0.57411E-02    rms(broyden)= 0.57328E-02
  rms(prec ) = 0.64272E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.80632205
  -Hartree energ DENC   =    -10132.76444885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34656944
  PAW double counting   =     28143.26022389   -28904.40213596
  entropy T*S    EENTRO =         0.01722266
  eigenvalues    EBANDS =     -2544.66179990
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62149229 eV

  energy without entropy =     -482.63871495  energy(sigma->0) =     -482.62723318


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   70(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.51: real time    5.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.59: real time    5.61

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) :-0.3710087E-05  (-0.2448542E-04)
 number of electron     312.0020629 magnetization 
 augmentation part       51.5872261 magnetization 

 Broyden mixing:
  rms(total) = 0.34503E-02    rms(broyden)= 0.34492E-02
  rms(prec ) = 0.38444E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2405
  2.2405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.80632205
  -Hartree energ DENC   =    -10132.77173919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34703083
  PAW double counting   =     28143.36478075   -28904.50693654
  entropy T*S    EENTRO =         0.01721451
  eigenvalues    EBANDS =     -2544.65472280
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62149600 eV

  energy without entropy =     -482.63871052  energy(sigma->0) =     -482.62723417


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   70(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.36: real time    5.36
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.44: real time    5.45

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) : 0.5374465E-05  (-0.3930471E-05)
 number of electron     312.0020629 magnetization 
 augmentation part       51.5872236 magnetization 

 Broyden mixing:
  rms(total) = 0.48801E-03    rms(broyden)= 0.48727E-03
  rms(prec ) = 0.59551E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6723
  0.9810  2.3635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.80632205
  -Hartree energ DENC   =    -10132.78109146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34751443
  PAW double counting   =     28143.45632721   -28904.59873108
  entropy T*S    EENTRO =         0.01720568
  eigenvalues    EBANDS =     -2544.64559183
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62149063 eV

  energy without entropy =     -482.63869631  energy(sigma->0) =     -482.62722586


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   70(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.43: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.47: real time    5.48

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) :-0.3739615E-07  (-0.3448289E-06)
 number of electron     312.0020629 magnetization 
 augmentation part       51.5872236 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.80632205
  -Hartree energ DENC   =    -10132.78053263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34745567
  PAW double counting   =     28143.46354041   -28904.60603577
  entropy T*S    EENTRO =         0.01720780
  eigenvalues    EBANDS =     -2544.64600257
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62149067 eV

  energy without entropy =     -482.63869847  energy(sigma->0) =     -482.62722660


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8648
   2-  1s   -505.8692
   3-  1s   -505.8699
   4-  1s   -505.8690
   5-  1s   -506.0281
   6-  1s   -506.0268
   7-  1s   -506.0278
   8-  1s   -506.0268
   9-  1s   -506.0310
  10-  1s   -506.0320
  11-  1s   -506.0322
  12-  1s   -506.0319
  13-  1s   -506.1451
  14-  1s   -506.1468
  15-  1s   -506.1472
  16-  1s   -506.1468
  17-  1s   -505.9738
  18-  1s   -505.9747
  19-  1s   -505.9739
  20-  1s   -505.9741
  21-  1s   -505.9162
  22-  1s   -505.9175
  23-  1s   -505.9162
  24-  1s   -505.9164
  25-  1s   -267.2461
  26-  1s   -267.2573
  27-  1s   -267.2580
  28-  1s   -267.2572
  29-  1s   -267.3729
  30-  1s   -267.3741
  31-  1s   -267.3743
  32-  1s   -267.3740
  33-  1s   -267.2750
  34-  1s   -267.2761
  35-  1s   -267.2750
  36-  1s   -267.2752
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3143
  70-  1s   -378.3146
  71-  1s   -378.3146
  72-  1s   -378.3143
  73-  1s   -376.6139
  74-  1s   -376.6144
  75-  1s   -376.6142
  76-  1s   -376.6141
  77-  1s  -9518.5433  2s  -1151.9874  2p   -997.6377  3s   -123.5718  3p    -77.7692
     
  78-  1s  -9518.5431  2s  -1151.9872  2p   -997.6374  3s   -123.5716  3p    -77.7689
     
  79-  1s  -9518.5431  2s  -1151.9871  2p   -997.6374  3s   -123.5715  3p    -77.7689
     
  80-  1s  -9518.5430  2s  -1151.9870  2p   -997.6373  3s   -123.5715  3p    -77.7688
     

 E-fermi :  -0.6831     XC(G=0):  -8.6683     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0694      2.00000
      2     -22.0258      2.00000
      3     -21.9415      2.00000
      4     -21.9396      2.00000
      5     -21.8683      2.00000
      6     -21.8677      2.00000
      7     -21.8352      2.00000
      8     -21.8232      2.00000
      9     -21.8088      2.00000
     10     -21.7901      2.00000
     11     -21.7844      2.00000
     12     -21.7674      2.00000
     13     -20.0416      2.00000
     14     -20.0345      2.00000
     15     -20.0317      2.00000
     16     -20.0311      2.00000
     17     -19.8456      2.00000
     18     -19.7948      2.00000
     19     -19.6582      2.00000
     20     -19.6538      2.00000
     21     -19.5993      2.00000
     22     -19.5810      2.00000
     23     -19.5563      2.00000
     24     -19.5427      2.00000
     25     -19.5184      2.00000
     26     -19.4685      2.00000
     27     -19.4672      2.00000
     28     -19.4650      2.00000
     29     -14.4694      2.00000
     30     -14.4684      2.00000
     31     -14.4617      2.00000
     32     -14.4609      2.00000
     33      -9.9371      2.00000
     34      -9.8832      2.00000
     35      -9.8648      2.00000
     36      -9.8057      2.00000
     37      -9.7441      2.00000
     38      -9.6720      2.00000
     39      -9.5989      2.00000
     40      -9.5919      2.00000
     41      -9.2728      2.00000
     42      -9.1555      2.00000
     43      -9.1311      2.00000
     44      -9.0411      2.00000
     45      -8.5985      2.00000
     46      -8.5969      2.00000
     47      -8.5919      2.00000
     48      -8.5710      2.00000
     49      -8.5258      2.00000
     50      -8.5221      2.00000
     51      -8.2619      2.00000
     52      -8.2455      2.00000
     53      -8.2319      2.00000
     54      -8.2249      2.00000
     55      -7.8153      2.00000
     56      -7.6453      2.00000
     57      -7.6278      2.00000
     58      -7.6089      2.00000
     59      -7.5384      2.00000
     60      -7.4431      2.00000
     61      -7.4301      2.00000
     62      -7.4201      2.00000
     63      -7.3522      2.00000
     64      -7.3361      2.00000
     65      -7.1531      2.00000
     66      -7.1372      2.00000
     67      -7.1301      2.00000
     68      -7.0490      2.00000
     69      -6.8063      2.00000
     70      -6.7700      2.00000
     71      -6.7393      2.00000
     72      -6.7288      2.00000
     73      -6.6532      2.00000
     74      -6.5495      2.00000
     75      -6.4863      2.00000
     76      -6.3976      2.00000
     77      -6.2661      2.00000
     78      -6.2069      2.00000
     79      -6.1103      2.00000
     80      -6.0829      2.00000
     81      -6.0536      2.00000
     82      -5.9081      2.00000
     83      -5.7575      2.00000
     84      -5.7160      2.00000
     85      -5.6812      2.00000
     86      -5.5980      2.00000
     87      -5.5753      2.00000
     88      -5.5553      2.00000
     89      -5.4952      2.00000
     90      -5.4482      2.00000
     91      -5.4179      2.00000
     92      -5.4026      2.00000
     93      -5.3018      2.00000
     94      -5.2338      2.00000
     95      -5.1432      2.00000
     96      -5.0659      2.00000
     97      -4.9866      2.00000
     98      -4.9593      2.00000
     99      -4.8246      2.00000
    100      -4.7698      2.00000
    101      -4.7549      2.00000
    102      -4.6333      2.00000
    103      -4.5852      2.00000
    104      -4.5692      2.00000
    105      -4.5182      2.00000
    106      -4.4820      2.00000
    107      -4.4392      2.00000
    108      -4.4191      2.00000
    109      -4.2605      2.00000
    110      -4.2431      2.00000
    111      -4.2036      2.00000
    112      -4.1353      2.00000
    113      -4.0993      2.00000
    114      -3.8961      2.00000
    115      -3.7725      2.00000
    116      -3.7675      2.00000
    117      -3.7466      2.00000
    118      -3.3498      2.00000
    119      -2.9821      2.00000
    120      -2.8446      2.00000
    121      -2.8105      2.00000
    122      -2.7216      2.00000
    123      -2.6718      2.00000
    124      -2.6622      2.00000
    125      -2.5898      2.00000
    126      -2.5051      2.00000
    127      -2.4764      2.00000
    128      -2.4438      2.00000
    129      -2.3616      2.00000
    130      -2.3132      2.00000
    131      -2.2924      2.00000
    132      -2.2896      2.00000
    133      -2.2026      2.00000
    134      -2.1681      2.00000
    135      -2.1077      2.00000
    136      -2.0876      2.00000
    137      -2.0763      2.00000
    138      -2.0560      2.00000
    139      -1.8707      2.00000
    140      -1.8647      2.00000
    141      -1.8270      2.00000
    142      -1.6539      2.00000
    143      -1.6418      2.00000
    144      -1.6306      2.00000
    145      -1.3527      2.00000
    146      -1.3062      2.00000
    147      -1.3061      2.00000
    148      -1.2426      2.00000
    149      -1.2416      2.00000
    150      -1.2143      2.00000
    151      -1.1647      2.00000
    152      -1.0579      2.00000
    153      -1.0279      2.00001
    154      -0.8157      2.06819
    155      -0.7467      1.87105
    156      -0.6970      1.23293
    157       3.5928      0.00000
    158       3.6314      0.00000
    159       3.6914      0.00000
    160       3.7627      0.00000
    161       3.7820      0.00000
    162       3.8888      0.00000
    163       4.0245      0.00000
    164       4.0733      0.00000
    165       4.1125      0.00000
    166       4.1255      0.00000
    167       4.2115      0.00000
    168       4.3915      0.00000
    169       4.6192      0.00000
    170       5.1041      0.00000
    171       5.7020      0.00000
    172       5.8624      0.00000
    173       6.0744      0.00000
    174       6.1396      0.00000
    175       6.3195      0.00000
    176       6.3991      0.00000
    177       6.5797      0.00000
    178       6.5971      0.00000
    179       6.7160      0.00000
    180       6.7670      0.00000
    181       6.8683      0.00000
    182       7.1133      0.00000
    183       7.1319      0.00000
    184       7.4123      0.00000
    185       7.4703      0.00000
    186       7.6088      0.00000
    187       7.7299      0.00000
    188       7.7433      0.00000
    189       7.8679      0.00000
    190       7.9213      0.00000
    191       8.0119      0.00000
    192       8.2316      0.00000
    193       8.2330      0.00000
    194       8.2651      0.00000
    195       8.3176      0.00000
    196       8.4374      0.00000
    197       8.5587      0.00000
    198       8.7095      0.00000
    199       8.7360      0.00000
    200       8.7648      0.00000
    201       8.9245      0.00000
    202       9.0866      0.00000
    203       9.2607      0.00000
    204       9.2760      0.00000
    205       9.2804      0.00000
    206       9.3796      0.00000
    207       9.4442      0.00000
    208       9.5961      0.00000
    209       9.7446      0.00000
    210       9.7471      0.00000
    211       9.7596      0.00000
    212       9.9049      0.00000
    213       9.9974      0.00000
    214      10.1738      0.00000
    215      10.1808      0.00000
    216      10.1922      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0432      2.00000
      2     -22.0046      2.00000
      3     -21.9827      2.00000
      4     -21.9602      2.00000
      5     -21.8562      2.00000
      6     -21.8538      2.00000
      7     -21.8361      2.00000
      8     -21.8296      2.00000
      9     -21.8072      2.00000
     10     -21.7998      2.00000
     11     -21.7817      2.00000
     12     -21.7717      2.00000
     13     -20.0388      2.00000
     14     -20.0341      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8036      2.00000
     18     -19.7600      2.00000
     19     -19.7127      2.00000
     20     -19.6906      2.00000
     21     -19.5783      2.00000
     22     -19.5606      2.00000
     23     -19.5502      2.00000
     24     -19.5420      2.00000
     25     -19.5153      2.00000
     26     -19.4888      2.00000
     27     -19.4732      2.00000
     28     -19.4719      2.00000
     29     -14.4674      2.00000
     30     -14.4663      2.00000
     31     -14.4636      2.00000
     32     -14.4625      2.00000
     33      -9.9209      2.00000
     34      -9.8911      2.00000
     35      -9.8392      2.00000
     36      -9.8102      2.00000
     37      -9.7218      2.00000
     38      -9.6580      2.00000
     39      -9.6445      2.00000
     40      -9.6187      2.00000
     41      -9.2421      2.00000
     42      -9.1846      2.00000
     43      -9.0588      2.00000
     44      -9.0267      2.00000
     45      -8.6125      2.00000
     46      -8.6029      2.00000
     47      -8.5885      2.00000
     48      -8.5784      2.00000
     49      -8.4786      2.00000
     50      -8.4173      2.00000
     51      -8.3000      2.00000
     52      -8.2590      2.00000
     53      -8.2436      2.00000
     54      -8.1911      2.00000
     55      -8.1114      2.00000
     56      -7.9649      2.00000
     57      -7.5917      2.00000
     58      -7.5275      2.00000
     59      -7.4517      2.00000
     60      -7.4192      2.00000
     61      -7.4184      2.00000
     62      -7.3916      2.00000
     63      -7.3871      2.00000
     64      -7.3548      2.00000
     65      -7.1433      2.00000
     66      -7.1300      2.00000
     67      -7.0805      2.00000
     68      -7.0582      2.00000
     69      -6.7840      2.00000
     70      -6.7303      2.00000
     71      -6.6846      2.00000
     72      -6.6365      2.00000
     73      -6.5887      2.00000
     74      -6.5630      2.00000
     75      -6.4221      2.00000
     76      -6.3954      2.00000
     77      -6.3063      2.00000
     78      -6.2468      2.00000
     79      -6.2126      2.00000
     80      -6.1387      2.00000
     81      -5.9828      2.00000
     82      -5.8488      2.00000
     83      -5.8425      2.00000
     84      -5.7270      2.00000
     85      -5.6904      2.00000
     86      -5.6155      2.00000
     87      -5.5825      2.00000
     88      -5.5569      2.00000
     89      -5.5082      2.00000
     90      -5.4914      2.00000
     91      -5.4290      2.00000
     92      -5.4173      2.00000
     93      -5.1951      2.00000
     94      -5.1611      2.00000
     95      -5.1484      2.00000
     96      -5.0747      2.00000
     97      -4.8650      2.00000
     98      -4.8111      2.00000
     99      -4.7857      2.00000
    100      -4.6899      2.00000
    101      -4.6794      2.00000
    102      -4.6266      2.00000
    103      -4.6242      2.00000
    104      -4.5685      2.00000
    105      -4.5652      2.00000
    106      -4.5115      2.00000
    107      -4.4949      2.00000
    108      -4.4375      2.00000
    109      -4.2507      2.00000
    110      -4.2288      2.00000
    111      -4.1594      2.00000
    112      -4.1436      2.00000
    113      -4.1035      2.00000
    114      -4.0448      2.00000
    115      -4.0238      2.00000
    116      -3.9784      2.00000
    117      -3.6305      2.00000
    118      -3.2887      2.00000
    119      -3.2718      2.00000
    120      -3.1069      2.00000
    121      -2.6443      2.00000
    122      -2.6421      2.00000
    123      -2.5922      2.00000
    124      -2.5395      2.00000
    125      -2.4781      2.00000
    126      -2.4319      2.00000
    127      -2.3995      2.00000
    128      -2.3956      2.00000
    129      -2.3098      2.00000
    130      -2.2701      2.00000
    131      -2.2414      2.00000
    132      -2.2005      2.00000
    133      -2.1940      2.00000
    134      -2.1642      2.00000
    135      -2.1446      2.00000
    136      -2.1199      2.00000
    137      -2.0770      2.00000
    138      -2.0135      2.00000
    139      -1.9757      2.00000
    140      -1.8604      2.00000
    141      -1.8555      2.00000
    142      -1.7264      2.00000
    143      -1.6658      2.00000
    144      -1.6596      2.00000
    145      -1.3643      2.00000
    146      -1.2940      2.00000
    147      -1.2858      2.00000
    148      -1.2707      2.00000
    149      -1.1887      2.00000
    150      -1.1798      2.00000
    151      -1.0921      2.00000
    152      -1.0399      2.00001
    153      -0.9927      2.00011
    154      -0.9055      2.00727
    155      -0.8504      2.03947
    156      -0.8218      2.06448
    157       3.6026      0.00000
    158       3.6733      0.00000
    159       3.7485      0.00000
    160       3.8151      0.00000
    161       3.8477      0.00000
    162       3.8714      0.00000
    163       3.9509      0.00000
    164       3.9862      0.00000
    165       4.0914      0.00000
    166       4.1525      0.00000
    167       4.2192      0.00000
    168       4.3332      0.00000
    169       4.8231      0.00000
    170       5.2868      0.00000
    171       5.2948      0.00000
    172       5.6495      0.00000
    173       6.0301      0.00000
    174       6.0941      0.00000
    175       6.2629      0.00000
    176       6.3021      0.00000
    177       6.5866      0.00000
    178       6.6040      0.00000
    179       6.7466      0.00000
    180       6.8550      0.00000
    181       6.9323      0.00000
    182       7.0519      0.00000
    183       7.1402      0.00000
    184       7.2960      0.00000
    185       7.4438      0.00000
    186       7.5845      0.00000
    187       7.6264      0.00000
    188       7.8732      0.00000
    189       7.9658      0.00000
    190       7.9955      0.00000
    191       8.1633      0.00000
    192       8.1974      0.00000
    193       8.3447      0.00000
    194       8.4224      0.00000
    195       8.4652      0.00000
    196       8.5283      0.00000
    197       8.6289      0.00000
    198       8.7016      0.00000
    199       8.7917      0.00000
    200       8.9026      0.00000
    201       9.0030      0.00000
    202       9.1243      0.00000
    203       9.1621      0.00000
    204       9.2240      0.00000
    205       9.2470      0.00000
    206       9.2977      0.00000
    207       9.3240      0.00000
    208       9.5389      0.00000
    209       9.6533      0.00000
    210       9.7178      0.00000
    211       9.9646      0.00000
    212      10.0216      0.00000
    213      10.0691      0.00000
    214      10.0993      0.00000
    215      10.1432      0.00000
    216      10.1602      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0387      2.00000
      2     -22.0116      2.00000
      3     -21.9325      2.00000
      4     -21.9309      2.00000
      5     -21.9005      2.00000
      6     -21.8937      2.00000
      7     -21.8299      2.00000
      8     -21.8239      2.00000
      9     -21.8069      2.00000
     10     -21.7993      2.00000
     11     -21.7889      2.00000
     12     -21.7741      2.00000
     13     -20.0365      2.00000
     14     -20.0328      2.00000
     15     -20.0320      2.00000
     16     -20.0318      2.00000
     17     -19.8129      2.00000
     18     -19.7779      2.00000
     19     -19.6553      2.00000
     20     -19.6461      2.00000
     21     -19.6373      2.00000
     22     -19.6327      2.00000
     23     -19.5345      2.00000
     24     -19.5313      2.00000
     25     -19.4987      2.00000
     26     -19.4781      2.00000
     27     -19.4730      2.00000
     28     -19.4712      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4632      2.00000
     32     -14.4627      2.00000
     33      -9.8451      2.00000
     34      -9.7946      2.00000
     35      -9.7747      2.00000
     36      -9.7059      2.00000
     37      -9.6771      2.00000
     38      -9.6391      2.00000
     39      -9.5741      2.00000
     40      -9.5282      2.00000
     41      -9.4251      2.00000
     42      -9.2932      2.00000
     43      -9.2479      2.00000
     44      -9.2066      2.00000
     45      -8.7074      2.00000
     46      -8.6969      2.00000
     47      -8.5784      2.00000
     48      -8.5753      2.00000
     49      -8.4460      2.00000
     50      -8.4292      2.00000
     51      -8.2641      2.00000
     52      -8.2584      2.00000
     53      -8.2121      2.00000
     54      -8.1843      2.00000
     55      -8.0543      2.00000
     56      -7.9385      2.00000
     57      -7.5540      2.00000
     58      -7.5185      2.00000
     59      -7.4891      2.00000
     60      -7.4625      2.00000
     61      -7.4229      2.00000
     62      -7.3796      2.00000
     63      -7.3589      2.00000
     64      -7.3424      2.00000
     65      -7.1019      2.00000
     66      -7.1001      2.00000
     67      -7.0738      2.00000
     68      -7.0379      2.00000
     69      -6.7315      2.00000
     70      -6.6750      2.00000
     71      -6.6708      2.00000
     72      -6.6219      2.00000
     73      -6.5952      2.00000
     74      -6.5840      2.00000
     75      -6.4892      2.00000
     76      -6.4868      2.00000
     77      -6.3050      2.00000
     78      -6.3006      2.00000
     79      -6.2250      2.00000
     80      -6.2187      2.00000
     81      -6.0021      2.00000
     82      -5.9205      2.00000
     83      -5.7781      2.00000
     84      -5.7513      2.00000
     85      -5.6539      2.00000
     86      -5.5923      2.00000
     87      -5.5794      2.00000
     88      -5.5470      2.00000
     89      -5.5108      2.00000
     90      -5.4608      2.00000
     91      -5.4117      2.00000
     92      -5.3730      2.00000
     93      -5.2125      2.00000
     94      -5.1967      2.00000
     95      -5.0999      2.00000
     96      -5.0975      2.00000
     97      -4.8521      2.00000
     98      -4.8306      2.00000
     99      -4.7711      2.00000
    100      -4.7234      2.00000
    101      -4.6761      2.00000
    102      -4.6629      2.00000
    103      -4.6124      2.00000
    104      -4.5614      2.00000
    105      -4.5480      2.00000
    106      -4.5124      2.00000
    107      -4.4852      2.00000
    108      -4.4491      2.00000
    109      -4.2617      2.00000
    110      -4.2406      2.00000
    111      -4.2061      2.00000
    112      -4.2027      2.00000
    113      -4.1598      2.00000
    114      -4.0604      2.00000
    115      -4.0584      2.00000
    116      -4.0022      2.00000
    117      -3.4908      2.00000
    118      -3.2128      2.00000
    119      -3.0637      2.00000
    120      -2.9917      2.00000
    121      -2.6183      2.00000
    122      -2.6126      2.00000
    123      -2.5431      2.00000
    124      -2.5336      2.00000
    125      -2.4466      2.00000
    126      -2.4229      2.00000
    127      -2.4090      2.00000
    128      -2.3029      2.00000
    129      -2.3020      2.00000
    130      -2.2636      2.00000
    131      -2.2499      2.00000
    132      -2.1940      2.00000
    133      -2.1837      2.00000
    134      -2.1645      2.00000
    135      -2.1173      2.00000
    136      -2.1050      2.00000
    137      -2.0174      2.00000
    138      -2.0169      2.00000
    139      -1.9471      2.00000
    140      -1.9216      2.00000
    141      -1.8353      2.00000
    142      -1.8177      2.00000
    143      -1.7751      2.00000
    144      -1.7224      2.00000
    145      -1.4767      2.00000
    146      -1.4477      2.00000
    147      -1.2752      2.00000
    148      -1.2673      2.00000
    149      -1.1790      2.00000
    150      -1.1453      2.00000
    151      -1.0647      2.00000
    152      -1.0283      2.00001
    153      -1.0068      2.00005
    154      -0.8852      2.01494
    155      -0.8638      2.02834
    156      -0.8229      2.06374
    157       3.5486      0.00000
    158       3.5731      0.00000
    159       3.7212      0.00000
    160       3.7600      0.00000
    161       3.8016      0.00000
    162       3.8602      0.00000
    163       3.9232      0.00000
    164       3.9590      0.00000
    165       4.1967      0.00000
    166       4.2069      0.00000
    167       4.2892      0.00000
    168       4.3672      0.00000
    169       4.9106      0.00000
    170       5.3494      0.00000
    171       5.5837      0.00000
    172       5.7688      0.00000
    173       6.0289      0.00000
    174       6.1443      0.00000
    175       6.1575      0.00000
    176       6.3173      0.00000
    177       6.3364      0.00000
    178       6.4103      0.00000
    179       6.5731      0.00000
    180       6.7107      0.00000
    181       6.9497      0.00000
    182       6.9767      0.00000
    183       7.1240      0.00000
    184       7.1982      0.00000
    185       7.6628      0.00000
    186       7.6808      0.00000
    187       7.8119      0.00000
    188       7.9212      0.00000
    189       7.9336      0.00000
    190       8.0569      0.00000
    191       8.0923      0.00000
    192       8.1276      0.00000
    193       8.2225      0.00000
    194       8.2396      0.00000
    195       8.3938      0.00000
    196       8.5064      0.00000
    197       8.5419      0.00000
    198       8.6677      0.00000
    199       8.8128      0.00000
    200       8.8989      0.00000
    201       8.9008      0.00000
    202       9.0841      0.00000
    203       9.1819      0.00000
    204       9.2045      0.00000
    205       9.2548      0.00000
    206       9.4722      0.00000
    207       9.5546      0.00000
    208       9.6832      0.00000
    209       9.7510      0.00000
    210       9.8045      0.00000
    211       9.8845      0.00000
    212       9.9220      0.00000
    213       9.9908      0.00000
    214      10.0908      0.00000
    215      10.1247      0.00000
    216      10.2183      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0168      2.00000
      2     -21.9937      2.00000
      3     -21.9657      2.00000
      4     -21.9523      2.00000
      5     -21.8781      2.00000
      6     -21.8761      2.00000
      7     -21.8428      2.00000
      8     -21.8356      2.00000
      9     -21.8123      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7760      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0317      2.00000
     17     -19.7780      2.00000
     18     -19.7492      2.00000
     19     -19.6996      2.00000
     20     -19.6826      2.00000
     21     -19.6025      2.00000
     22     -19.6013      2.00000
     23     -19.5474      2.00000
     24     -19.5451      2.00000
     25     -19.5063      2.00000
     26     -19.5007      2.00000
     27     -19.4686      2.00000
     28     -19.4641      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8352      2.00000
     34      -9.8054      2.00000
     35      -9.7557      2.00000
     36      -9.7160      2.00000
     37      -9.6401      2.00000
     38      -9.6281      2.00000
     39      -9.5856      2.00000
     40      -9.5616      2.00000
     41      -9.3884      2.00000
     42      -9.3004      2.00000
     43      -9.2676      2.00000
     44      -9.2231      2.00000
     45      -8.7180      2.00000
     46      -8.7064      2.00000
     47      -8.5846      2.00000
     48      -8.5768      2.00000
     49      -8.4115      2.00000
     50      -8.3598      2.00000
     51      -8.3026      2.00000
     52      -8.2774      2.00000
     53      -8.2111      2.00000
     54      -8.1351      2.00000
     55      -8.1137      2.00000
     56      -7.9878      2.00000
     57      -7.5387      2.00000
     58      -7.5196      2.00000
     59      -7.4933      2.00000
     60      -7.4699      2.00000
     61      -7.3987      2.00000
     62      -7.3763      2.00000
     63      -7.3632      2.00000
     64      -7.3450      2.00000
     65      -7.0978      2.00000
     66      -7.0917      2.00000
     67      -7.0760      2.00000
     68      -7.0481      2.00000
     69      -6.7528      2.00000
     70      -6.6889      2.00000
     71      -6.6775      2.00000
     72      -6.6446      2.00000
     73      -6.5746      2.00000
     74      -6.5546      2.00000
     75      -6.4767      2.00000
     76      -6.4297      2.00000
     77      -6.3221      2.00000
     78      -6.3093      2.00000
     79      -6.2452      2.00000
     80      -6.2018      2.00000
     81      -5.9886      2.00000
     82      -5.9265      2.00000
     83      -5.8110      2.00000
     84      -5.7785      2.00000
     85      -5.6410      2.00000
     86      -5.6084      2.00000
     87      -5.5736      2.00000
     88      -5.5394      2.00000
     89      -5.5034      2.00000
     90      -5.4849      2.00000
     91      -5.4171      2.00000
     92      -5.3655      2.00000
     93      -5.2238      2.00000
     94      -5.1643      2.00000
     95      -5.1191      2.00000
     96      -5.1048      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7763      2.00000
    100      -4.7387      2.00000
    101      -4.6967      2.00000
    102      -4.6692      2.00000
    103      -4.6252      2.00000
    104      -4.6129      2.00000
    105      -4.5836      2.00000
    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4262      2.00000
    109      -4.2659      2.00000
    110      -4.2482      2.00000
    111      -4.2408      2.00000
    112      -4.2165      2.00000
    113      -4.1152      2.00000
    114      -4.0407      2.00000
    115      -4.0113      2.00000
    116      -3.8818      2.00000
    117      -3.3344      2.00000
    118      -3.1311      2.00000
    119      -2.9352      2.00000
    120      -2.8808      2.00000
    121      -2.8041      2.00000
    122      -2.7639      2.00000
    123      -2.6219      2.00000
    124      -2.5356      2.00000
    125      -2.4782      2.00000
    126      -2.4230      2.00000
    127      -2.3659      2.00000
    128      -2.3337      2.00000
    129      -2.2975      2.00000
    130      -2.2733      2.00000
    131      -2.2439      2.00000
    132      -2.2123      2.00000
    133      -2.1746      2.00000
    134      -2.1130      2.00000
    135      -2.0786      2.00000
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    137      -2.0133      2.00000
    138      -1.9911      2.00000
    139      -1.9613      2.00000
    140      -1.9295      2.00000
    141      -1.8616      2.00000
    142      -1.8005      2.00000
    143      -1.7549      2.00000
    144      -1.7389      2.00000
    145      -1.4827      2.00000
    146      -1.4483      2.00000
    147      -1.3478      2.00000
    148      -1.2882      2.00000
    149      -1.2338      2.00000
    150      -1.1690      2.00000
    151      -1.1343      2.00000
    152      -1.1053      2.00000
    153      -0.9559      2.00079
    154      -0.8919      2.01192
    155      -0.8304      2.05773
    156      -0.7745      2.02741
    157       3.5956      0.00000
    158       3.6408      0.00000
    159       3.7017      0.00000
    160       3.7616      0.00000
    161       3.8257      0.00000
    162       3.8758      0.00000
    163       3.9048      0.00000
    164       3.9476      0.00000
    165       4.1305      0.00000
    166       4.2145      0.00000
    167       4.2618      0.00000
    168       4.3307      0.00000
    169       5.0678      0.00000
    170       5.4355      0.00000
    171       5.5032      0.00000
    172       5.7128      0.00000
    173       5.8474      0.00000
    174       5.9909      0.00000
    175       6.0473      0.00000
    176       6.1663      0.00000
    177       6.3456      0.00000
    178       6.3969      0.00000
    179       6.4613      0.00000
    180       6.6041      0.00000
    181       7.0583      0.00000
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    183       7.2684      0.00000
    184       7.3403      0.00000
    185       7.6649      0.00000
    186       7.7636      0.00000
    187       7.8533      0.00000
    188       7.9521      0.00000
    189       8.0367      0.00000
    190       8.0693      0.00000
    191       8.1419      0.00000
    192       8.2213      0.00000
    193       8.3419      0.00000
    194       8.3692      0.00000
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    196       8.4796      0.00000
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    198       8.6652      0.00000
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    200       8.9440      0.00000
    201       9.0515      0.00000
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    203       9.1688      0.00000
    204       9.2752      0.00000
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    206       9.4122      0.00000
    207       9.5104      0.00000
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    209       9.6619      0.00000
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    211       9.8153      0.00000
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    213       9.9868      0.00000
    214      10.0349      0.00000
    215      10.1092      0.00000
    216      10.1508      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0432      2.00000
      2     -22.0046      2.00000
      3     -21.9827      2.00000
      4     -21.9602      2.00000
      5     -21.8561      2.00000
      6     -21.8538      2.00000
      7     -21.8361      2.00000
      8     -21.8297      2.00000
      9     -21.8072      2.00000
     10     -21.7998      2.00000
     11     -21.7817      2.00000
     12     -21.7718      2.00000
     13     -20.0388      2.00000
     14     -20.0341      2.00000
     15     -20.0335      2.00000
     16     -20.0318      2.00000
     17     -19.8036      2.00000
     18     -19.7600      2.00000
     19     -19.7127      2.00000
     20     -19.6906      2.00000
     21     -19.5783      2.00000
     22     -19.5606      2.00000
     23     -19.5502      2.00000
     24     -19.5420      2.00000
     25     -19.5153      2.00000
     26     -19.4888      2.00000
     27     -19.4732      2.00000
     28     -19.4719      2.00000
     29     -14.4674      2.00000
     30     -14.4663      2.00000
     31     -14.4636      2.00000
     32     -14.4625      2.00000
     33      -9.9209      2.00000
     34      -9.8910      2.00000
     35      -9.8393      2.00000
     36      -9.8101      2.00000
     37      -9.7220      2.00000
     38      -9.6577      2.00000
     39      -9.6448      2.00000
     40      -9.6186      2.00000
     41      -9.2423      2.00000
     42      -9.1842      2.00000
     43      -9.0592      2.00000
     44      -9.0265      2.00000
     45      -8.6122      2.00000
     46      -8.6030      2.00000
     47      -8.5887      2.00000
     48      -8.5783      2.00000
     49      -8.4783      2.00000
     50      -8.4179      2.00000
     51      -8.3002      2.00000
     52      -8.2589      2.00000
     53      -8.2433      2.00000
     54      -8.1911      2.00000
     55      -8.1113      2.00000
     56      -7.9649      2.00000
     57      -7.5918      2.00000
     58      -7.5273      2.00000
     59      -7.4518      2.00000
     60      -7.4190      2.00000
     61      -7.4183      2.00000
     62      -7.3912      2.00000
     63      -7.3876      2.00000
     64      -7.3549      2.00000
     65      -7.1431      2.00000
     66      -7.1302      2.00000
     67      -7.0808      2.00000
     68      -7.0578      2.00000
     69      -6.7840      2.00000
     70      -6.7308      2.00000
     71      -6.6840      2.00000
     72      -6.6362      2.00000
     73      -6.5890      2.00000
     74      -6.5629      2.00000
     75      -6.4222      2.00000
     76      -6.3955      2.00000
     77      -6.3059      2.00000
     78      -6.2469      2.00000
     79      -6.2125      2.00000
     80      -6.1387      2.00000
     81      -5.9828      2.00000
     82      -5.8489      2.00000
     83      -5.8425      2.00000
     84      -5.7269      2.00000
     85      -5.6901      2.00000
     86      -5.6157      2.00000
     87      -5.5827      2.00000
     88      -5.5567      2.00000
     89      -5.5081      2.00000
     90      -5.4913      2.00000
     91      -5.4289      2.00000
     92      -5.4174      2.00000
     93      -5.1948      2.00000
     94      -5.1614      2.00000
     95      -5.1484      2.00000
     96      -5.0748      2.00000
     97      -4.8649      2.00000
     98      -4.8111      2.00000
     99      -4.7857      2.00000
    100      -4.6900      2.00000
    101      -4.6794      2.00000
    102      -4.6266      2.00000
    103      -4.6242      2.00000
    104      -4.5685      2.00000
    105      -4.5652      2.00000
    106      -4.5115      2.00000
    107      -4.4949      2.00000
    108      -4.4375      2.00000
    109      -4.2506      2.00000
    110      -4.2288      2.00000
    111      -4.1595      2.00000
    112      -4.1436      2.00000
    113      -4.1035      2.00000
    114      -4.0448      2.00000
    115      -4.0238      2.00000
    116      -3.9784      2.00000
    117      -3.6306      2.00000
    118      -3.2886      2.00000
    119      -3.2717      2.00000
    120      -3.1071      2.00000
    121      -2.6447      2.00000
    122      -2.6420      2.00000
    123      -2.5920      2.00000
    124      -2.5396      2.00000
    125      -2.4779      2.00000
    126      -2.4318      2.00000
    127      -2.3998      2.00000
    128      -2.3953      2.00000
    129      -2.3097      2.00000
    130      -2.2705      2.00000
    131      -2.2413      2.00000
    132      -2.2006      2.00000
    133      -2.1937      2.00000
    134      -2.1644      2.00000
    135      -2.1445      2.00000
    136      -2.1197      2.00000
    137      -2.0770      2.00000
    138      -2.0135      2.00000
    139      -1.9756      2.00000
    140      -1.8602      2.00000
    141      -1.8558      2.00000
    142      -1.7268      2.00000
    143      -1.6656      2.00000
    144      -1.6596      2.00000
    145      -1.3644      2.00000
    146      -1.2941      2.00000
    147      -1.2856      2.00000
    148      -1.2711      2.00000
    149      -1.1883      2.00000
    150      -1.1799      2.00000
    151      -1.0920      2.00000
    152      -1.0399      2.00001
    153      -0.9928      2.00011
    154      -0.9055      2.00726
    155      -0.8504      2.03946
    156      -0.8218      2.06448
    157       3.6025      0.00000
    158       3.6733      0.00000
    159       3.7487      0.00000
    160       3.8151      0.00000
    161       3.8475      0.00000
    162       3.8714      0.00000
    163       3.9509      0.00000
    164       3.9861      0.00000
    165       4.0915      0.00000
    166       4.1525      0.00000
    167       4.2192      0.00000
    168       4.3332      0.00000
    169       4.8232      0.00000
    170       5.2866      0.00000
    171       5.2946      0.00000
    172       5.6503      0.00000
    173       6.0307      0.00000
    174       6.0923      0.00000
    175       6.2627      0.00000
    176       6.3036      0.00000
    177       6.5866      0.00000
    178       6.6041      0.00000
    179       6.7462      0.00000
    180       6.8547      0.00000
    181       6.9322      0.00000
    182       7.0518      0.00000
    183       7.1404      0.00000
    184       7.2963      0.00000
    185       7.4430      0.00000
    186       7.5845      0.00000
    187       7.6277      0.00000
    188       7.8731      0.00000
    189       7.9653      0.00000
    190       7.9949      0.00000
    191       8.1635      0.00000
    192       8.1983      0.00000
    193       8.3443      0.00000
    194       8.4219      0.00000
    195       8.4653      0.00000
    196       8.5287      0.00000
    197       8.6293      0.00000
    198       8.7015      0.00000
    199       8.7918      0.00000
    200       8.9028      0.00000
    201       9.0019      0.00000
    202       9.1243      0.00000
    203       9.1620      0.00000
    204       9.2238      0.00000
    205       9.2469      0.00000
    206       9.2978      0.00000
    207       9.3244      0.00000
    208       9.5393      0.00000
    209       9.6535      0.00000
    210       9.7188      0.00000
    211       9.9645      0.00000
    212      10.0215      0.00000
    213      10.0679      0.00000
    214      10.0994      0.00000
    215      10.1435      0.00000
    216      10.1605      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0169      2.00000
      2     -21.9935      2.00000
      3     -21.9658      2.00000
      4     -21.9522      2.00000
      5     -21.8783      2.00000
      6     -21.8761      2.00000
      7     -21.8427      2.00000
      8     -21.8354      2.00000
      9     -21.8123      2.00000
     10     -21.8015      2.00000
     11     -21.7854      2.00000
     12     -21.7759      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0317      2.00000
     17     -19.7780      2.00000
     18     -19.7491      2.00000
     19     -19.6998      2.00000
     20     -19.6824      2.00000
     21     -19.6026      2.00000
     22     -19.6014      2.00000
     23     -19.5473      2.00000
     24     -19.5451      2.00000
     25     -19.5060      2.00000
     26     -19.5010      2.00000
     27     -19.4688      2.00000
     28     -19.4639      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8353      2.00000
     34      -9.8054      2.00000
     35      -9.7560      2.00000
     36      -9.7152      2.00000
     37      -9.6415      2.00000
     38      -9.6274      2.00000
     39      -9.5860      2.00000
     40      -9.5607      2.00000
     41      -9.3883      2.00000
     42      -9.3019      2.00000
     43      -9.2663      2.00000
     44      -9.2230      2.00000
     45      -8.7178      2.00000
     46      -8.7065      2.00000
     47      -8.5852      2.00000
     48      -8.5763      2.00000
     49      -8.4117      2.00000
     50      -8.3608      2.00000
     51      -8.3026      2.00000
     52      -8.2770      2.00000
     53      -8.2110      2.00000
     54      -8.1354      2.00000
     55      -8.1135      2.00000
     56      -7.9867      2.00000
     57      -7.5392      2.00000
     58      -7.5194      2.00000
     59      -7.4928      2.00000
     60      -7.4704      2.00000
     61      -7.3991      2.00000
     62      -7.3757      2.00000
     63      -7.3634      2.00000
     64      -7.3448      2.00000
     65      -7.0978      2.00000
     66      -7.0909      2.00000
     67      -7.0775      2.00000
     68      -7.0477      2.00000
     69      -6.7525      2.00000
     70      -6.6889      2.00000
     71      -6.6777      2.00000
     72      -6.6445      2.00000
     73      -6.5742      2.00000
     74      -6.5549      2.00000
     75      -6.4765      2.00000
     76      -6.4295      2.00000
     77      -6.3224      2.00000
     78      -6.3094      2.00000
     79      -6.2452      2.00000
     80      -6.2017      2.00000
     81      -5.9884      2.00000
     82      -5.9266      2.00000
     83      -5.8111      2.00000
     84      -5.7786      2.00000
     85      -5.6411      2.00000
     86      -5.6084      2.00000
     87      -5.5736      2.00000
     88      -5.5394      2.00000
     89      -5.5034      2.00000
     90      -5.4849      2.00000
     91      -5.4171      2.00000
     92      -5.3656      2.00000
     93      -5.2238      2.00000
     94      -5.1642      2.00000
     95      -5.1189      2.00000
     96      -5.1048      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7762      2.00000
    100      -4.7384      2.00000
    101      -4.6968      2.00000
    102      -4.6694      2.00000
    103      -4.6251      2.00000
    104      -4.6129      2.00000
    105      -4.5836      2.00000
    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4262      2.00000
    109      -4.2659      2.00000
    110      -4.2483      2.00000
    111      -4.2408      2.00000
    112      -4.2165      2.00000
    113      -4.1150      2.00000
    114      -4.0410      2.00000
    115      -4.0112      2.00000
    116      -3.8819      2.00000
    117      -3.3344      2.00000
    118      -3.1309      2.00000
    119      -2.9355      2.00000
    120      -2.8812      2.00000
    121      -2.8039      2.00000
    122      -2.7637      2.00000
    123      -2.6223      2.00000
    124      -2.5356      2.00000
    125      -2.4784      2.00000
    126      -2.4230      2.00000
    127      -2.3659      2.00000
    128      -2.3335      2.00000
    129      -2.2976      2.00000
    130      -2.2732      2.00000
    131      -2.2434      2.00000
    132      -2.2124      2.00000
    133      -2.1744      2.00000
    134      -2.1130      2.00000
    135      -2.0783      2.00000
    136      -2.0485      2.00000
    137      -2.0134      2.00000
    138      -1.9913      2.00000
    139      -1.9609      2.00000
    140      -1.9286      2.00000
    141      -1.8615      2.00000
    142      -1.8008      2.00000
    143      -1.7558      2.00000
    144      -1.7392      2.00000
    145      -1.4827      2.00000
    146      -1.4484      2.00000
    147      -1.3478      2.00000
    148      -1.2882      2.00000
    149      -1.2336      2.00000
    150      -1.1695      2.00000
    151      -1.1342      2.00000
    152      -1.1053      2.00000
    153      -0.9557      2.00080
    154      -0.8919      2.01190
    155      -0.8303      2.05776
    156      -0.7744      2.02721
    157       3.5957      0.00000
    158       3.6406      0.00000
    159       3.7018      0.00000
    160       3.7616      0.00000
    161       3.8258      0.00000
    162       3.8756      0.00000
    163       3.9050      0.00000
    164       3.9476      0.00000
    165       4.1303      0.00000
    166       4.2145      0.00000
    167       4.2620      0.00000
    168       4.3307      0.00000
    169       5.0680      0.00000
    170       5.4354      0.00000
    171       5.5033      0.00000
    172       5.7119      0.00000
    173       5.8472      0.00000
    174       5.9918      0.00000
    175       6.0471      0.00000
    176       6.1665      0.00000
    177       6.3457      0.00000
    178       6.3969      0.00000
    179       6.4613      0.00000
    180       6.6041      0.00000
    181       7.0567      0.00000
    182       7.1068      0.00000
    183       7.2694      0.00000
    184       7.3407      0.00000
    185       7.6651      0.00000
    186       7.7632      0.00000
    187       7.8534      0.00000
    188       7.9516      0.00000
    189       8.0370      0.00000
    190       8.0697      0.00000
    191       8.1410      0.00000
    192       8.2212      0.00000
    193       8.3420      0.00000
    194       8.3694      0.00000
    195       8.4287      0.00000
    196       8.4792      0.00000
    197       8.6128      0.00000
    198       8.6657      0.00000
    199       8.8269      0.00000
    200       8.9438      0.00000
    201       9.0523      0.00000
    202       9.1146      0.00000
    203       9.1679      0.00000
    204       9.2754      0.00000
    205       9.3042      0.00000
    206       9.4125      0.00000
    207       9.5105      0.00000
    208       9.5733      0.00000
    209       9.6626      0.00000
    210       9.7462      0.00000
    211       9.8153      0.00000
    212       9.8997      0.00000
    213       9.9864      0.00000
    214      10.0335      0.00000
    215      10.1085      0.00000
    216      10.1541      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0387      2.00000
      2     -22.0115      2.00000
      3     -21.9324      2.00000
      4     -21.9309      2.00000
      5     -21.9006      2.00000
      6     -21.8937      2.00000
      7     -21.8296      2.00000
      8     -21.8241      2.00000
      9     -21.8071      2.00000
     10     -21.7993      2.00000
     11     -21.7890      2.00000
     12     -21.7741      2.00000
     13     -20.0365      2.00000
     14     -20.0329      2.00000
     15     -20.0319      2.00000
     16     -20.0317      2.00000
     17     -19.8129      2.00000
     18     -19.7779      2.00000
     19     -19.6553      2.00000
     20     -19.6461      2.00000
     21     -19.6374      2.00000
     22     -19.6326      2.00000
     23     -19.5346      2.00000
     24     -19.5310      2.00000
     25     -19.4989      2.00000
     26     -19.4780      2.00000
     27     -19.4730      2.00000
     28     -19.4711      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4632      2.00000
     32     -14.4627      2.00000
     33      -9.8453      2.00000
     34      -9.7945      2.00000
     35      -9.7744      2.00000
     36      -9.7059      2.00000
     37      -9.6772      2.00000
     38      -9.6391      2.00000
     39      -9.5746      2.00000
     40      -9.5280      2.00000
     41      -9.4242      2.00000
     42      -9.2943      2.00000
     43      -9.2485      2.00000
     44      -9.2055      2.00000
     45      -8.7076      2.00000
     46      -8.6969      2.00000
     47      -8.5786      2.00000
     48      -8.5750      2.00000
     49      -8.4455      2.00000
     50      -8.4294      2.00000
     51      -8.2642      2.00000
     52      -8.2588      2.00000
     53      -8.2121      2.00000
     54      -8.1843      2.00000
     55      -8.0542      2.00000
     56      -7.9385      2.00000
     57      -7.5542      2.00000
     58      -7.5184      2.00000
     59      -7.4890      2.00000
     60      -7.4622      2.00000
     61      -7.4234      2.00000
     62      -7.3794      2.00000
     63      -7.3590      2.00000
     64      -7.3424      2.00000
     65      -7.1024      2.00000
     66      -7.1000      2.00000
     67      -7.0731      2.00000
     68      -7.0383      2.00000
     69      -6.7314      2.00000
     70      -6.6752      2.00000
     71      -6.6707      2.00000
     72      -6.6218      2.00000
     73      -6.5955      2.00000
     74      -6.5836      2.00000
     75      -6.4892      2.00000
     76      -6.4870      2.00000
     77      -6.3052      2.00000
     78      -6.3005      2.00000
     79      -6.2251      2.00000
     80      -6.2185      2.00000
     81      -6.0021      2.00000
     82      -5.9204      2.00000
     83      -5.7783      2.00000
     84      -5.7512      2.00000
     85      -5.6539      2.00000
     86      -5.5926      2.00000
     87      -5.5792      2.00000
     88      -5.5469      2.00000
     89      -5.5110      2.00000
     90      -5.4606      2.00000
     91      -5.4117      2.00000
     92      -5.3730      2.00000
     93      -5.2124      2.00000
     94      -5.1965      2.00000
     95      -5.1001      2.00000
     96      -5.0975      2.00000
     97      -4.8521      2.00000
     98      -4.8305      2.00000
     99      -4.7712      2.00000
    100      -4.7234      2.00000
    101      -4.6762      2.00000
    102      -4.6628      2.00000
    103      -4.6125      2.00000
    104      -4.5614      2.00000
    105      -4.5479      2.00000
    106      -4.5124      2.00000
    107      -4.4852      2.00000
    108      -4.4491      2.00000
    109      -4.2617      2.00000
    110      -4.2406      2.00000
    111      -4.2062      2.00000
    112      -4.2027      2.00000
    113      -4.1598      2.00000
    114      -4.0605      2.00000
    115      -4.0584      2.00000
    116      -4.0022      2.00000
    117      -3.4908      2.00000
    118      -3.2127      2.00000
    119      -3.0638      2.00000
    120      -2.9917      2.00000
    121      -2.6183      2.00000
    122      -2.6127      2.00000
    123      -2.5433      2.00000
    124      -2.5330      2.00000
    125      -2.4467      2.00000
    126      -2.4230      2.00000
    127      -2.4094      2.00000
    128      -2.3029      2.00000
    129      -2.3019      2.00000
    130      -2.2638      2.00000
    131      -2.2499      2.00000
    132      -2.1938      2.00000
    133      -2.1839      2.00000
    134      -2.1646      2.00000
    135      -2.1170      2.00000
    136      -2.1051      2.00000
    137      -2.0173      2.00000
    138      -2.0169      2.00000
    139      -1.9465      2.00000
    140      -1.9215      2.00000
    141      -1.8363      2.00000
    142      -1.8178      2.00000
    143      -1.7749      2.00000
    144      -1.7224      2.00000
    145      -1.4770      2.00000
    146      -1.4476      2.00000
    147      -1.2752      2.00000
    148      -1.2674      2.00000
    149      -1.1786      2.00000
    150      -1.1453      2.00000
    151      -1.0647      2.00000
    152      -1.0284      2.00001
    153      -1.0069      2.00005
    154      -0.8852      2.01492
    155      -0.8638      2.02834
    156      -0.8229      2.06374
    157       3.5486      0.00000
    158       3.5732      0.00000
    159       3.7212      0.00000
    160       3.7601      0.00000
    161       3.8016      0.00000
    162       3.8602      0.00000
    163       3.9230      0.00000
    164       3.9593      0.00000
    165       4.1968      0.00000
    166       4.2067      0.00000
    167       4.2893      0.00000
    168       4.3671      0.00000
    169       4.9105      0.00000
    170       5.3497      0.00000
    171       5.5837      0.00000
    172       5.7688      0.00000
    173       6.0289      0.00000
    174       6.1440      0.00000
    175       6.1576      0.00000
    176       6.3176      0.00000
    177       6.3362      0.00000
    178       6.4101      0.00000
    179       6.5733      0.00000
    180       6.7102      0.00000
    181       6.9494      0.00000
    182       6.9778      0.00000
    183       7.1244      0.00000
    184       7.1973      0.00000
    185       7.6623      0.00000
    186       7.6812      0.00000
    187       7.8121      0.00000
    188       7.9217      0.00000
    189       7.9341      0.00000
    190       8.0565      0.00000
    191       8.0916      0.00000
    192       8.1275      0.00000
    193       8.2225      0.00000
    194       8.2397      0.00000
    195       8.3939      0.00000
    196       8.5066      0.00000
    197       8.5411      0.00000
    198       8.6682      0.00000
    199       8.8130      0.00000
    200       8.8987      0.00000
    201       8.9023      0.00000
    202       9.0839      0.00000
    203       9.1813      0.00000
    204       9.2045      0.00000
    205       9.2537      0.00000
    206       9.4720      0.00000
    207       9.5548      0.00000
    208       9.6833      0.00000
    209       9.7516      0.00000
    210       9.8045      0.00000
    211       9.8848      0.00000
    212       9.9216      0.00000
    213       9.9916      0.00000
    214      10.0896      0.00000
    215      10.1257      0.00000
    216      10.2171      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0169      2.00000
      2     -21.9935      2.00000
      3     -21.9659      2.00000
      4     -21.9522      2.00000
      5     -21.8782      2.00000
      6     -21.8762      2.00000
      7     -21.8426      2.00000
      8     -21.8355      2.00000
      9     -21.8124      2.00000
     10     -21.8015      2.00000
     11     -21.7854      2.00000
     12     -21.7759      2.00000
     13     -20.0353      2.00000
     14     -20.0333      2.00000
     15     -20.0322      2.00000
     16     -20.0316      2.00000
     17     -19.7781      2.00000
     18     -19.7490      2.00000
     19     -19.6999      2.00000
     20     -19.6823      2.00000
     21     -19.6024      2.00000
     22     -19.6015      2.00000
     23     -19.5472      2.00000
     24     -19.5452      2.00000
     25     -19.5061      2.00000
     26     -19.5009      2.00000
     27     -19.4688      2.00000
     28     -19.4639      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8354      2.00000
     34      -9.8054      2.00000
     35      -9.7558      2.00000
     36      -9.7157      2.00000
     37      -9.6401      2.00000
     38      -9.6274      2.00000
     39      -9.5872      2.00000
     40      -9.5609      2.00000
     41      -9.3869      2.00000
     42      -9.3036      2.00000
     43      -9.2671      2.00000
     44      -9.2216      2.00000
     45      -8.7181      2.00000
     46      -8.7064      2.00000
     47      -8.5849      2.00000
     48      -8.5763      2.00000
     49      -8.4123      2.00000
     50      -8.3598      2.00000
     51      -8.3027      2.00000
     52      -8.2773      2.00000
     53      -8.2110      2.00000
     54      -8.1356      2.00000
     55      -8.1134      2.00000
     56      -7.9867      2.00000
     57      -7.5392      2.00000
     58      -7.5196      2.00000
     59      -7.4927      2.00000
     60      -7.4701      2.00000
     61      -7.3990      2.00000
     62      -7.3761      2.00000
     63      -7.3631      2.00000
     64      -7.3450      2.00000
     65      -7.0987      2.00000
     66      -7.0909      2.00000
     67      -7.0760      2.00000
     68      -7.0481      2.00000
     69      -6.7523      2.00000
     70      -6.6886      2.00000
     71      -6.6780      2.00000
     72      -6.6446      2.00000
     73      -6.5745      2.00000
     74      -6.5546      2.00000
     75      -6.4765      2.00000
     76      -6.4297      2.00000
     77      -6.3227      2.00000
     78      -6.3090      2.00000
     79      -6.2450      2.00000
     80      -6.2019      2.00000
     81      -5.9885      2.00000
     82      -5.9266      2.00000
     83      -5.8111      2.00000
     84      -5.7785      2.00000
     85      -5.6411      2.00000
     86      -5.6085      2.00000
     87      -5.5737      2.00000
     88      -5.5396      2.00000
     89      -5.5033      2.00000
     90      -5.4848      2.00000
     91      -5.4171      2.00000
     92      -5.3655      2.00000
     93      -5.2239      2.00000
     94      -5.1642      2.00000
     95      -5.1192      2.00000
     96      -5.1047      2.00000
     97      -4.8880      2.00000
     98      -4.8299      2.00000
     99      -4.7762      2.00000
    100      -4.7384      2.00000
    101      -4.6966      2.00000
    102      -4.6696      2.00000
    103      -4.6251      2.00000
    104      -4.6129      2.00000
    105      -4.5835      2.00000
    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4262      2.00000
    109      -4.2659      2.00000
    110      -4.2482      2.00000
    111      -4.2408      2.00000
    112      -4.2165      2.00000
    113      -4.1150      2.00000
    114      -4.0410      2.00000
    115      -4.0112      2.00000
    116      -3.8820      2.00000
    117      -3.3343      2.00000
    118      -3.1309      2.00000
    119      -2.9357      2.00000
    120      -2.8811      2.00000
    121      -2.8040      2.00000
    122      -2.7634      2.00000
    123      -2.6222      2.00000
    124      -2.5357      2.00000
    125      -2.4783      2.00000
    126      -2.4230      2.00000
    127      -2.3657      2.00000
    128      -2.3340      2.00000
    129      -2.2975      2.00000
    130      -2.2732      2.00000
    131      -2.2435      2.00000
    132      -2.2124      2.00000
    133      -2.1746      2.00000
    134      -2.1131      2.00000
    135      -2.0782      2.00000
    136      -2.0486      2.00000
    137      -2.0133      2.00000
    138      -1.9909      2.00000
    139      -1.9611      2.00000
    140      -1.9285      2.00000
    141      -1.8617      2.00000
    142      -1.8010      2.00000
    143      -1.7550      2.00000
    144      -1.7399      2.00000
    145      -1.4827      2.00000
    146      -1.4482      2.00000
    147      -1.3482      2.00000
    148      -1.2882      2.00000
    149      -1.2336      2.00000
    150      -1.1689      2.00000
    151      -1.1343      2.00000
    152      -1.1054      2.00000
    153      -0.9558      2.00079
    154      -0.8919      2.01190
    155      -0.8303      2.05781
    156      -0.7745      2.02728
    157       3.5957      0.00000
    158       3.6406      0.00000
    159       3.7018      0.00000
    160       3.7617      0.00000
    161       3.8258      0.00000
    162       3.8753      0.00000
    163       3.9049      0.00000
    164       3.9477      0.00000
    165       4.1306      0.00000
    166       4.2145      0.00000
    167       4.2618      0.00000
    168       4.3306      0.00000
    169       5.0679      0.00000
    170       5.4353      0.00000
    171       5.5037      0.00000
    172       5.7120      0.00000
    173       5.8472      0.00000
    174       5.9918      0.00000
    175       6.0467      0.00000
    176       6.1662      0.00000
    177       6.3461      0.00000
    178       6.3971      0.00000
    179       6.4611      0.00000
    180       6.6041      0.00000
    181       7.0566      0.00000
    182       7.1076      0.00000
    183       7.2682      0.00000
    184       7.3412      0.00000
    185       7.6649      0.00000
    186       7.7635      0.00000
    187       7.8535      0.00000
    188       7.9515      0.00000
    189       8.0366      0.00000
    190       8.0699      0.00000
    191       8.1404      0.00000
    192       8.2219      0.00000
    193       8.3418      0.00000
    194       8.3697      0.00000
    195       8.4287      0.00000
    196       8.4799      0.00000
    197       8.6129      0.00000
    198       8.6652      0.00000
    199       8.8267      0.00000
    200       8.9433      0.00000
    201       9.0526      0.00000
    202       9.1143      0.00000
    203       9.1684      0.00000
    204       9.2752      0.00000
    205       9.3042      0.00000
    206       9.4124      0.00000
    207       9.5106      0.00000
    208       9.5721      0.00000
    209       9.6629      0.00000
    210       9.7464      0.00000
    211       9.8151      0.00000
    212       9.9010      0.00000
    213       9.9888      0.00000
    214      10.0332      0.00000
    215      10.1089      0.00000
    216      10.1513      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0168      2.00000
      2     -21.9936      2.00000
      3     -21.9657      2.00000
      4     -21.9523      2.00000
      5     -21.8782      2.00000
      6     -21.8760      2.00000
      7     -21.8428      2.00000
      8     -21.8355      2.00000
      9     -21.8123      2.00000
     10     -21.8015      2.00000
     11     -21.7853      2.00000
     12     -21.7760      2.00000
     13     -20.0353      2.00000
     14     -20.0333      2.00000
     15     -20.0322      2.00000
     16     -20.0316      2.00000
     17     -19.7780      2.00000
     18     -19.7492      2.00000
     19     -19.6996      2.00000
     20     -19.6826      2.00000
     21     -19.6024      2.00000
     22     -19.6015      2.00000
     23     -19.5473      2.00000
     24     -19.5452      2.00000
     25     -19.5064      2.00000
     26     -19.5006      2.00000
     27     -19.4686      2.00000
     28     -19.4641      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8354      2.00000
     34      -9.8052      2.00000
     35      -9.7558      2.00000
     36      -9.7156      2.00000
     37      -9.6412      2.00000
     38      -9.6270      2.00000
     39      -9.5869      2.00000
     40      -9.5608      2.00000
     41      -9.3869      2.00000
     42      -9.3015      2.00000
     43      -9.2696      2.00000
     44      -9.2213      2.00000
     45      -8.7180      2.00000
     46      -8.7065      2.00000
     47      -8.5847      2.00000
     48      -8.5768      2.00000
     49      -8.4114      2.00000
     50      -8.3598      2.00000
     51      -8.3027      2.00000
     52      -8.2773      2.00000
     53      -8.2107      2.00000
     54      -8.1354      2.00000
     55      -8.1138      2.00000
     56      -7.9877      2.00000
     57      -7.5388      2.00000
     58      -7.5193      2.00000
     59      -7.4935      2.00000
     60      -7.4698      2.00000
     61      -7.3987      2.00000
     62      -7.3759      2.00000
     63      -7.3636      2.00000
     64      -7.3448      2.00000
     65      -7.0980      2.00000
     66      -7.0912      2.00000
     67      -7.0761      2.00000
     68      -7.0483      2.00000
     69      -6.7524      2.00000
     70      -6.6886      2.00000
     71      -6.6777      2.00000
     72      -6.6451      2.00000
     73      -6.5745      2.00000
     74      -6.5547      2.00000
     75      -6.4766      2.00000
     76      -6.4299      2.00000
     77      -6.3225      2.00000
     78      -6.3088      2.00000
     79      -6.2452      2.00000
     80      -6.2018      2.00000
     81      -5.9885      2.00000
     82      -5.9264      2.00000
     83      -5.8111      2.00000
     84      -5.7785      2.00000
     85      -5.6411      2.00000
     86      -5.6084      2.00000
     87      -5.5738      2.00000
     88      -5.5395      2.00000
     89      -5.5032      2.00000
     90      -5.4848      2.00000
     91      -5.4171      2.00000
     92      -5.3656      2.00000
     93      -5.2237      2.00000
     94      -5.1641      2.00000
     95      -5.1192      2.00000
     96      -5.1049      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7762      2.00000
    100      -4.7384      2.00000
    101      -4.6968      2.00000
    102      -4.6692      2.00000
    103      -4.6253      2.00000
    104      -4.6129      2.00000
    105      -4.5836      2.00000
    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4262      2.00000
    109      -4.2659      2.00000
    110      -4.2482      2.00000
    111      -4.2408      2.00000
    112      -4.2165      2.00000
    113      -4.1152      2.00000
    114      -4.0409      2.00000
    115      -4.0112      2.00000
    116      -3.8817      2.00000
    117      -3.3345      2.00000
    118      -3.1309      2.00000
    119      -2.9352      2.00000
    120      -2.8808      2.00000
    121      -2.8041      2.00000
    122      -2.7640      2.00000
    123      -2.6222      2.00000
    124      -2.5353      2.00000
    125      -2.4784      2.00000
    126      -2.4229      2.00000
    127      -2.3659      2.00000
    128      -2.3338      2.00000
    129      -2.2976      2.00000
    130      -2.2732      2.00000
    131      -2.2434      2.00000
    132      -2.2123      2.00000
    133      -2.1751      2.00000
    134      -2.1129      2.00000
    135      -2.0783      2.00000
    136      -2.0494      2.00000
    137      -2.0133      2.00000
    138      -1.9912      2.00000
    139      -1.9610      2.00000
    140      -1.9286      2.00000
    141      -1.8619      2.00000
    142      -1.8007      2.00000
    143      -1.7550      2.00000
    144      -1.7389      2.00000
    145      -1.4829      2.00000
    146      -1.4485      2.00000
    147      -1.3477      2.00000
    148      -1.2883      2.00000
    149      -1.2336      2.00000
    150      -1.1691      2.00000
    151      -1.1342      2.00000
    152      -1.1054      2.00000
    153      -0.9558      2.00079
    154      -0.8918      2.01195
    155      -0.8305      2.05759
    156      -0.7745      2.02738
    157       3.5955      0.00000
    158       3.6408      0.00000
    159       3.7017      0.00000
    160       3.7617      0.00000
    161       3.8255      0.00000
    162       3.8755      0.00000
    163       3.9052      0.00000
    164       3.9476      0.00000
    165       4.1304      0.00000
    166       4.2144      0.00000
    167       4.2621      0.00000
    168       4.3306      0.00000
    169       5.0677      0.00000
    170       5.4353      0.00000
    171       5.5032      0.00000
    172       5.7131      0.00000
    173       5.8472      0.00000
    174       5.9911      0.00000
    175       6.0477      0.00000
    176       6.1663      0.00000
    177       6.3455      0.00000
    178       6.3969      0.00000
    179       6.4612      0.00000
    180       6.6039      0.00000
    181       7.0560      0.00000
    182       7.1077      0.00000
    183       7.2687      0.00000
    184       7.3412      0.00000
    185       7.6650      0.00000
    186       7.7639      0.00000
    187       7.8537      0.00000
    188       7.9515      0.00000
    189       8.0369      0.00000
    190       8.0693      0.00000
    191       8.1408      0.00000
    192       8.2211      0.00000
    193       8.3413      0.00000
    194       8.3696      0.00000
    195       8.4298      0.00000
    196       8.4792      0.00000
    197       8.6132      0.00000
    198       8.6654      0.00000
    199       8.8267      0.00000
    200       8.9442      0.00000
    201       9.0521      0.00000
    202       9.1144      0.00000
    203       9.1680      0.00000
    204       9.2755      0.00000
    205       9.3038      0.00000
    206       9.4126      0.00000
    207       9.5106      0.00000
    208       9.5722      0.00000
    209       9.6622      0.00000
    210       9.7462      0.00000
    211       9.8149      0.00000
    212       9.9004      0.00000
    213       9.9878      0.00000
    214      10.0332      0.00000
    215      10.1086      0.00000
    216      10.1508      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.841   0.101   0.036   0.031  -0.127  -0.046  -0.039
-15.841  19.379  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.016  -0.070  11.624   0.022   0.094
  0.036  -0.046  -0.016  -9.408  -0.030   0.022  11.487   0.040
  0.031  -0.039  -0.070  -0.030  -9.404   0.094   0.040  11.482
 -0.127   0.162  11.624   0.022   0.094 -14.096  -0.028  -0.126
 -0.046   0.059   0.022  11.487   0.040  -0.028 -13.914  -0.054
 -0.039   0.049   0.094   0.040  11.482  -0.126  -0.054 -13.906
 total augmentation occupancy for first ion, spin component:           1
  2.764   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.165   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.165   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.562   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.875   1.709   0.000   2.583
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.633   0.045   0.000   0.678
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.948 131.267  39.663 249.878

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.54: real time    7.55
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.69176 -2965.50563 -3818.69168     0.07213     0.05133    -0.28756
  Hartree  3196.55696  3660.95915  3275.26269     0.14255    -0.00355    -0.09384
  E(xc)   -1437.41325 -1435.01579 -1436.88990     0.00011    -0.00068    -0.00036
  Local   -3195.22547 -4499.57965 -3310.04390    -0.27313    -0.02258     0.32988
  n-local  -948.39149  -979.44659  -965.29718    -0.00005    -0.00861     0.00586
  augment   313.69242   319.29827   317.86584     0.00103     0.00202    -0.00077
  Kinetic  5261.19761  5254.39422  5293.43130     0.00467     0.05307     0.01242
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.91876     0.29772     0.83091    -0.05270     0.07100    -0.03437
  in kB       1.92636     0.62423     1.74217    -0.11049     0.14886    -0.07207
  external pressure =        1.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.911E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.440E-04 -.895E-02 -.452E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.190E-03 -.417E-03 0.486E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.266E-03 0.107E-03 0.391E-04
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.569E-04 0.131E-03 0.103E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.911E+02 0.117E+03   0.392E+02 0.744E+01 -.117E+02   -.504E-02 0.256E-02 0.222E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.181E-03 -.685E-05 0.294E-03
   0.834E+02 0.987E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.866E-03 0.496E-04 -.453E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.315E-04 -.117E-03 0.262E-03
   -.758E+02 -.890E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.345E-03 0.240E-03 -.175E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.192E-03 -.137E-03 0.975E-04
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.427E-03 -.237E-04 -.163E-04
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.152E-03 0.101E-03 -.148E-03
   -.642E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.640E-03 -.135E-02 0.666E-04
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.792E-04 0.116E-03 -.135E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.180E-03 -.690E-03 0.134E-04
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.214E-03 -.167E-03 0.169E-03
   -.820E+02 -.160E+03 -.484E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.951E-03 -.946E-04 -.210E-03
   0.820E+02 0.160E+03 -.483E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.812E-04 -.300E-03 -.805E-05
   -.820E+02 0.160E+03 -.483E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.854E-03 0.365E-03 -.201E-04
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.153E-03 0.203E-03 0.269E-03
   0.995E+01 -.161E+03 0.413E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.339E+02   0.266E-03 0.936E-05 0.187E-03
   -.998E+01 0.161E+03 0.417E+01   0.198E+02 -.185E+03 0.297E+02   -.984E+01 0.245E+02 -.338E+02   0.140E-03 -.886E-03 0.162E-02
   0.995E+01 0.161E+03 0.414E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   -.251E-03 0.868E-04 -.645E-04
   -.996E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   -.633E-03 0.534E-03 0.369E-03
   -.585E+02 0.811E+02 0.407E+02   0.628E+02 -.860E+02 -.447E+02   -.440E+01 0.497E+01 0.397E+01   0.266E-02 0.261E-02 -.471E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.182E-03 -.206E-04 0.197E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.137E-03 0.356E-03 -.218E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.543E-05 -.147E-04 0.138E-03
   0.425E+02 0.387E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   0.319E-03 0.756E-04 -.727E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.107E-03 0.340E-04 0.876E-04
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.112E-04 -.981E-04 0.207E-04
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.597E-04 -.259E-04 0.121E-03
   -.271E+02 0.110E+03 -.468E+01   0.274E+02 -.118E+03 0.453E+01   -.289E+00 0.777E+01 0.151E+00   0.448E-03 -.109E-03 0.747E-05
   0.271E+02 -.110E+03 -.467E+01   -.274E+02 0.118E+03 0.452E+01   0.290E+00 -.777E+01 0.151E+00   0.629E-04 -.139E-03 0.395E-03
   -.271E+02 -.110E+03 -.467E+01   0.274E+02 0.118E+03 0.453E+01   -.289E+00 -.777E+01 0.151E+00   -.280E-03 0.445E-03 -.997E-04
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.290E+00 0.777E+01 0.151E+00   -.228E-03 0.149E-03 0.119E-03
   -.327E+02 0.363E+02 0.228E+02   0.360E+02 -.402E+02 -.258E+02   -.322E+01 0.374E+01 0.298E+01   0.302E-03 0.791E-03 0.125E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.299E-04 0.539E-04 0.648E-05
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.794E-04 0.330E-04 -.128E-05
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.251E-04 -.299E-04 0.268E-04
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.353E-05 0.129E-03 -.205E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.850E-05 0.357E-05 0.502E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.378E-04 0.333E-04 -.199E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.391E-05 0.255E-04 0.454E-04
   -.709E+01 0.548E+02 -.745E+00   0.740E+01 -.604E+02 0.648E+00   -.312E+00 0.569E+01 0.946E-01   0.112E-03 -.112E-03 -.640E-04
   0.709E+01 -.548E+02 -.743E+00   -.740E+01 0.605E+02 0.645E+00   0.312E+00 -.569E+01 0.946E-01   0.235E-04 -.725E-05 0.105E-04
   -.709E+01 -.548E+02 -.743E+00   0.740E+01 0.604E+02 0.645E+00   -.312E+00 -.569E+01 0.946E-01   -.575E-04 0.142E-03 -.135E-03
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.647E+00   0.312E+00 0.569E+01 0.946E-01   -.600E-04 0.904E-05 0.238E-04
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.153E-03 0.570E-05 -.367E-06
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.190E-04 0.149E-04 0.665E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.108E-03 0.805E-04 -.202E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.344E-04 0.636E-04 0.540E-04
   0.361E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.352E+02   -.728E+00 0.464E+01 0.479E+01   -.144E-03 -.371E-03 -.241E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.426E-05 -.373E-04 0.603E-04
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.587E-04 0.126E-03 -.127E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.367E-04 0.222E-04 0.194E-04
   -.389E+02 0.801E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.627E-04 -.764E-04 0.655E-04
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.100E-04 -.551E-04 0.532E-04
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.514E-04 0.469E-04 -.675E-04
   0.389E+02 0.800E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.101E-03 0.690E-04 -.807E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.226E-04 -.730E-05 -.285E-05
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.194E-04 -.119E-04 0.745E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.300E-04 0.643E-04 0.189E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.916E-05 0.156E-03 0.144E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.261E-04 -.569E-04 -.362E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.755E-04 -.976E-04 -.447E-05
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.163E-04 0.766E-05 -.294E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.855E-04 0.630E-04 0.423E-05
   -.511E+02 0.343E+00 0.463E+02   0.560E+02 0.117E+00 -.493E+02   -.495E+01 -.466E+00 0.294E+01   -.507E-03 -.445E-03 -.118E-03
   0.511E+02 -.348E+00 0.463E+02   -.561E+02 -.112E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.110E-03 -.122E-03 0.274E-03
   -.511E+02 -.346E+00 0.464E+02   0.560E+02 -.115E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   0.398E-03 0.426E-03 -.282E-03
   0.511E+02 0.349E+00 0.463E+02   -.561E+02 0.110E+00 -.493E+02   0.495E+01 -.465E+00 0.294E+01   0.288E-03 0.305E-03 0.471E-04
   0.140E+03 0.201E+02 0.404E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.346E-03 -.290E-03 -.161E-03
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.144E-03 -.272E-03 0.143E-03
   0.140E+03 -.201E+02 0.405E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.219E-03 0.298E-03 0.120E-04
   -.140E+03 0.201E+02 0.403E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.224E-03 0.382E-03 0.215E-03
   -.311E+02 0.549E+01 -.111E+01   0.304E+02 -.563E+01 0.994E+00   0.646E+00 0.142E+00 0.112E+00   0.144E-02 -.366E-02 -.140E-02
   0.310E+02 -.555E+01 -.111E+01   -.304E+02 0.570E+01 0.990E+00   -.642E+00 -.146E+00 0.117E+00   0.156E-04 -.439E-03 0.857E-03
   -.310E+02 -.555E+01 -.111E+01   0.304E+02 0.569E+01 0.988E+00   0.638E+00 -.144E+00 0.116E+00   -.310E-02 0.170E-02 0.101E-02
   0.310E+02 0.555E+01 -.111E+01   -.304E+02 -.569E+01 0.990E+00   -.642E+00 0.145E+00 0.116E+00   -.301E-03 0.191E-03 0.997E-04
 -----------------------------------------------------------------------------------------------
   0.745E-01 -.437E-01 -.870E+02   -.153E-12 -.327E-12 0.249E-13   -.696E-01 0.499E-01 0.869E+02   -.404E-02 -.622E-02 0.523E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.011192      0.021434      0.019006
      5.85174      4.41008      7.77832         0.008263     -0.000849      0.003088
      7.23227      0.58482      2.05292        -0.008747      0.000206      0.002502
      1.49040      7.06570      7.77832         0.008367      0.000737      0.002326
      1.17849      1.78907      2.03720         0.005612     -0.001956      0.001686
      7.54419      5.86146      7.76259         0.001897     -0.006435      0.002817
      5.53982      2.03619      2.03720        -0.002671     -0.006663      0.002851
      3.18285      5.61433      7.76259         0.002246      0.006335      0.001902
      3.88750      5.58035      0.47905        -0.000516      0.000502     -0.002156
      4.83517      2.07017      6.20445         0.001148     -0.001222     -0.001009
      8.24884      5.89543      0.47905        -0.001434     -0.001430     -0.000868
      0.47384      1.75509      6.20445         0.001761      0.001230     -0.001701
      2.19921      7.04183      0.44383         0.003393      0.000288     -0.000416
      6.52346      0.60869      6.16923        -0.003084      0.000314     -0.000740
      6.56055      4.43396      0.44383         0.002961      0.000172     -0.000466
      2.16213      3.21657      6.16923        -0.002965     -0.000290     -0.001298
      4.95944      4.93485      3.06032         0.002140     -0.004388     -0.005370
      3.76324      2.71567      8.78572        -0.001819      0.004872     -0.005400
      0.59810      6.54093      3.06032         0.001873      0.004525     -0.005865
      8.12457      1.10959      8.78572        -0.001943     -0.004467     -0.005939
      4.40000      4.87738      5.22096        -0.000149     -0.006236      0.002284
      4.32268      2.77314     10.94636        -0.000327      0.005320      0.003299
      0.03866      6.59841      5.22096        -0.000087      0.006238      0.003029
      8.68401      1.05212     10.94636         0.000129     -0.006099      0.001711
      2.37244      2.12406      1.73943        -0.051887      0.088567      0.039203
      6.35023      5.52646      7.46483        -0.014443      0.016291     -0.013764
      6.73378      1.70120      1.73943         0.015129      0.015562     -0.013694
      1.98889      5.94933      7.46483        -0.014664     -0.016179     -0.014063
      2.81168      6.04831      0.95156        -0.006818     -0.004643      0.013334
      5.91099      1.60222      6.67695         0.005408      0.007342      0.012926
      7.17302      5.42748      0.95156        -0.005350      0.007338      0.013158
      1.54966      2.22304      6.67695         0.005328     -0.007387      0.013095
      4.70718      4.30298      4.13649        -0.000903      0.014607      0.004921
      4.01549      3.34754      9.86189         0.000369     -0.014441      0.003793
      0.34584      7.17281      4.13649        -0.000858     -0.014601      0.005236
      8.37683      0.47772      9.86189         0.000740      0.014536      0.005039
      2.98832      1.40485      1.17067         0.061874     -0.117533     -0.070186
      5.73435      6.25318      6.89606         0.001004     -0.002215      0.001076
      7.34966      2.42791      1.17067        -0.001074     -0.002148      0.001114
      1.37301      5.22261      6.89606         0.000989      0.002198      0.001034
      2.37727      5.57205      1.85315         0.000323      0.000891     -0.000410
      6.34540      2.07847      7.57855        -0.000290     -0.001136     -0.000530
      6.73861      5.90374      1.85315         0.000266     -0.001165     -0.000530
      1.98406      1.74679      7.57855        -0.000298      0.001099     -0.000544
      4.76269      3.19589      4.11436        -0.000197      0.000999     -0.001209
      3.95998      4.45464      9.83976         0.000302     -0.001037     -0.001144
      0.40136      0.62937      4.11436        -0.000196     -0.000960     -0.001215
      8.32132      7.02115      9.83976         0.000172      0.000963     -0.001240
      0.71609      4.85159      3.46300        -0.000641      0.002325      0.001354
      8.00658      2.79893      9.18840         0.000740     -0.002489      0.001344
      5.07743      6.62420      3.46300        -0.000786     -0.002563      0.001322
      3.64524      1.02633      9.18840         0.000754      0.002170      0.001327
      0.74117      3.15247      3.13074        -0.002382      0.008009      0.008409
      7.98150      4.49805      8.85614         0.002799     -0.007460      0.007748
      5.10251      0.67279      3.13074        -0.002693     -0.007777      0.008068
      3.62016      6.97773      8.85614         0.002773      0.007543      0.007756
      1.38574      3.72703      4.60455        -0.002669      0.002632     -0.007156
      7.33694      3.92350     10.32994         0.002729     -0.002658     -0.006927
      5.74708      0.09823      4.60455        -0.002686     -0.002657     -0.006900
      2.97560      7.55229     10.32994         0.002478      0.002469     -0.006344
      7.95018      4.68042      4.99747         0.003560     -0.003840     -0.001608
      0.77249      2.97011     10.72287        -0.003789      0.003819     -0.001649
      3.58884      6.79537      4.99747         0.003557      0.003764     -0.001632
      5.13383      0.85515     10.72287        -0.003517     -0.004099     -0.001721
      8.13240      3.03149      5.17369        -0.000641      0.006788     -0.003885
      0.59027      4.61903     10.89909         0.000689     -0.006659     -0.003844
      3.77106      0.79377      5.17369        -0.000633     -0.006738     -0.003814
      4.95161      6.85675     10.89909         0.000488      0.006737     -0.003759
      0.63090      3.88174      3.88237         0.008978     -0.005555     -0.001558
      8.09177      3.76879      9.60776        -0.009140      0.005261     -0.001346
      4.99224      7.59405      3.88237         0.009243      0.005411     -0.001565
      3.73043      0.05648      9.60776        -0.009240     -0.005138     -0.001338
      8.04581      3.79255      4.47702        -0.010684     -0.004108      0.003326
      0.67686      3.85797     10.20242         0.010437      0.004143      0.003628
      3.68447      0.03271      4.47702        -0.010536      0.004336      0.003572
      5.03820      7.61781     10.20242         0.010722     -0.004018      0.003071
      4.72373      3.82033      1.26521        -0.000036      0.002153     -0.000903
      3.99894      3.83020      6.99060        -0.000609     -0.000501     -0.001930
      0.36239      0.00493      1.26521         0.001547     -0.001013     -0.001889
      8.36028      7.64559      6.99060        -0.000591      0.000628     -0.001827
 -----------------------------------------------------------------------------------
    total drift:                                0.000895     -0.000016     -0.157411


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62149067 eV

  energy  without entropy=     -482.63869847  energy(sigma->0) =     -482.62722660

 d Force =-0.6399716E-04[-0.417E-03, 0.289E-03]  d Energy =-0.6386450E-04-0.133E-06
 d Force =-0.3011728E-01[-0.310E-01,-0.292E-01]  d Ewald  =-0.3012006E-01 0.279E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  35/ 66
  Displacement:        1/  2
  Total:              69/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.01: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.94: real time    0.94
     LOOP+:  cpu time   34.67: real time   34.80


----------------------------------------- Iteration   71(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.13: real time    5.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.22: real time    5.22

 eigenvalue-minimisations  :  4200
 total energy-change (2. order) :-0.1394676E-03  (-0.5345921E-02)
 number of electron     312.0020673 magnetization 
 augmentation part       51.5866436 magnetization 

 Broyden mixing:
  rms(total) = 0.11483E-01    rms(broyden)= 0.11474E-01
  rms(prec ) = 0.13224E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.40274795
  -Hartree energ DENC   =    -10132.42648009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33299540
  PAW double counting   =     28143.47742675   -28904.61963679
  entropy T*S    EENTRO =         0.01725331
  eigenvalues    EBANDS =     -2544.38963920
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62163010 eV

  energy without entropy =     -482.63888341  energy(sigma->0) =     -482.62738120


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   71(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.50: real time    5.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.57: real time    5.59

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) : 0.1328101E-03  (-0.5810590E-04)
 number of electron     312.0020673 magnetization 
 augmentation part       51.5862504 magnetization 

 Broyden mixing:
  rms(total) = 0.62774E-02    rms(broyden)= 0.62763E-02
  rms(prec ) = 0.70713E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7996
  1.7996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.40274795
  -Hartree energ DENC   =    -10132.35855266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32845612
  PAW double counting   =     28141.97532161   -28903.11748773
  entropy T*S    EENTRO =         0.01725120
  eigenvalues    EBANDS =     -2544.45293634
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62149729 eV

  energy without entropy =     -482.63874849  energy(sigma->0) =     -482.62724769


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   71(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.77: real time    5.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.85: real time    5.86

 eigenvalue-minimisations  :  4824
 total energy-change (2. order) : 0.3698693E-04  (-0.1376412E-04)
 number of electron     312.0020672 magnetization 
 augmentation part       51.5864797 magnetization 

 Broyden mixing:
  rms(total) = 0.17057E-02    rms(broyden)= 0.17049E-02
  rms(prec ) = 0.19232E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5258
  0.9340  2.1176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.40274795
  -Hartree energ DENC   =    -10132.26909517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32276376
  PAW double counting   =     28140.95032044   -28902.08808388
  entropy T*S    EENTRO =         0.01727882
  eigenvalues    EBANDS =     -2544.54109480
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62146030 eV

  energy without entropy =     -482.63873912  energy(sigma->0) =     -482.62721991


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   71(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.55: real time    5.55
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.62: real time    5.64

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) :-0.2275001E-06  (-0.2184531E-05)
 number of electron     312.0020672 magnetization 
 augmentation part       51.5864897 magnetization 

 Broyden mixing:
  rms(total) = 0.86280E-03    rms(broyden)= 0.86264E-03
  rms(prec ) = 0.97042E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4687
  2.2463  1.0799  1.0799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.40274795
  -Hartree energ DENC   =    -10132.26449065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32248893
  PAW double counting   =     28140.62361108   -28901.76132189
  entropy T*S    EENTRO =         0.01727899
  eigenvalues    EBANDS =     -2544.54547751
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62146053 eV

  energy without entropy =     -482.63873951  energy(sigma->0) =     -482.62722019


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   71(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.19: real time    6.20
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.23: real time    6.24

 eigenvalue-minimisations  :  5232
 total energy-change (2. order) : 0.3910209E-06  (-0.3894433E-06)
 number of electron     312.0020672 magnetization 
 augmentation part       51.5864897 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.40274795
  -Hartree energ DENC   =    -10132.26956163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32284286
  PAW double counting   =     28140.39546558   -28901.53338409
  entropy T*S    EENTRO =         0.01727420
  eigenvalues    EBANDS =     -2544.54054759
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62146014 eV

  energy without entropy =     -482.63873434  energy(sigma->0) =     -482.62721820


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8730
   2-  1s   -505.8693
   3-  1s   -505.8690
   4-  1s   -505.8694
   5-  1s   -506.0254
   6-  1s   -506.0271
   7-  1s   -506.0264
   8-  1s   -506.0270
   9-  1s   -506.0330
  10-  1s   -506.0320
  11-  1s   -506.0319
  12-  1s   -506.0321
  13-  1s   -506.1488
  14-  1s   -506.1470
  15-  1s   -506.1468
  16-  1s   -506.1470
  17-  1s   -505.9743
  18-  1s   -505.9736
  19-  1s   -505.9742
  20-  1s   -505.9741
  21-  1s   -505.9166
  22-  1s   -505.9154
  23-  1s   -505.9165
  24-  1s   -505.9163
  25-  1s   -267.2686
  26-  1s   -267.2574
  27-  1s   -267.2566
  28-  1s   -267.2574
  29-  1s   -267.3752
  30-  1s   -267.3742
  31-  1s   -267.3739
  32-  1s   -267.3742
  33-  1s   -267.2752
  34-  1s   -267.2743
  35-  1s   -267.2752
  36-  1s   -267.2751
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3147
  70-  1s   -378.3142
  71-  1s   -378.3141
  72-  1s   -378.3145
  73-  1s   -376.6140
  74-  1s   -376.6137
  75-  1s   -376.6137
  76-  1s   -376.6140
  77-  1s  -9518.5436  2s  -1151.9876  2p   -997.6379  3s   -123.5719  3p    -77.7693
     
  78-  1s  -9518.5431  2s  -1151.9872  2p   -997.6375  3s   -123.5716  3p    -77.7690
     
  79-  1s  -9518.5440  2s  -1151.9880  2p   -997.6382  3s   -123.5722  3p    -77.7695
     
  80-  1s  -9518.5432  2s  -1151.9873  2p   -997.6376  3s   -123.5718  3p    -77.7691
     

 E-fermi :  -0.6836     XC(G=0):  -8.6686     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0697      2.00000
      2     -22.0262      2.00000
      3     -21.9421      2.00000
      4     -21.9401      2.00000
      5     -21.8684      2.00000
      6     -21.8676      2.00000
      7     -21.8350      2.00000
      8     -21.8230      2.00000
      9     -21.8085      2.00000
     10     -21.7900      2.00000
     11     -21.7842      2.00000
     12     -21.7672      2.00000
     13     -20.0415      2.00000
     14     -20.0343      2.00000
     15     -20.0316      2.00000
     16     -20.0310      2.00000
     17     -19.8459      2.00000
     18     -19.7954      2.00000
     19     -19.6589      2.00000
     20     -19.6545      2.00000
     21     -19.5995      2.00000
     22     -19.5811      2.00000
     23     -19.5561      2.00000
     24     -19.5424      2.00000
     25     -19.5183      2.00000
     26     -19.4684      2.00000
     27     -19.4674      2.00000
     28     -19.4651      2.00000
     29     -14.4693      2.00000
     30     -14.4682      2.00000
     31     -14.4616      2.00000
     32     -14.4608      2.00000
     33      -9.9370      2.00000
     34      -9.8828      2.00000
     35      -9.8631      2.00000
     36      -9.8052      2.00000
     37      -9.7391      2.00000
     38      -9.6698      2.00000
     39      -9.5953      2.00000
     40      -9.5902      2.00000
     41      -9.2677      2.00000
     42      -9.1495      2.00000
     43      -9.1290      2.00000
     44      -9.0371      2.00000
     45      -8.5981      2.00000
     46      -8.5967      2.00000
     47      -8.5916      2.00000
     48      -8.5706      2.00000
     49      -8.5222      2.00000
     50      -8.5191      2.00000
     51      -8.2618      2.00000
     52      -8.2447      2.00000
     53      -8.2317      2.00000
     54      -8.2244      2.00000
     55      -7.8151      2.00000
     56      -7.6445      2.00000
     57      -7.6283      2.00000
     58      -7.6094      2.00000
     59      -7.5383      2.00000
     60      -7.4422      2.00000
     61      -7.4288      2.00000
     62      -7.4193      2.00000
     63      -7.3520      2.00000
     64      -7.3361      2.00000
     65      -7.1522      2.00000
     66      -7.1363      2.00000
     67      -7.1284      2.00000
     68      -7.0480      2.00000
     69      -6.8057      2.00000
     70      -6.7700      2.00000
     71      -6.7395      2.00000
     72      -6.7286      2.00000
     73      -6.6527      2.00000
     74      -6.5492      2.00000
     75      -6.4860      2.00000
     76      -6.3977      2.00000
     77      -6.2656      2.00000
     78      -6.2070      2.00000
     79      -6.1104      2.00000
     80      -6.0831      2.00000
     81      -6.0538      2.00000
     82      -5.9078      2.00000
     83      -5.7576      2.00000
     84      -5.7155      2.00000
     85      -5.6814      2.00000
     86      -5.5975      2.00000
     87      -5.5754      2.00000
     88      -5.5555      2.00000
     89      -5.4952      2.00000
     90      -5.4482      2.00000
     91      -5.4179      2.00000
     92      -5.4023      2.00000
     93      -5.3015      2.00000
     94      -5.2337      2.00000
     95      -5.1430      2.00000
     96      -5.0656      2.00000
     97      -4.9868      2.00000
     98      -4.9595      2.00000
     99      -4.8247      2.00000
    100      -4.7699      2.00000
    101      -4.7549      2.00000
    102      -4.6332      2.00000
    103      -4.5854      2.00000
    104      -4.5693      2.00000
    105      -4.5184      2.00000
    106      -4.4822      2.00000
    107      -4.4396      2.00000
    108      -4.4194      2.00000
    109      -4.2608      2.00000
    110      -4.2434      2.00000
    111      -4.2038      2.00000
    112      -4.1354      2.00000
    113      -4.0993      2.00000
    114      -3.8960      2.00000
    115      -3.7723      2.00000
    116      -3.7672      2.00000
    117      -3.7466      2.00000
    118      -3.3499      2.00000
    119      -2.9819      2.00000
    120      -2.8441      2.00000
    121      -2.8106      2.00000
    122      -2.7222      2.00000
    123      -2.6726      2.00000
    124      -2.6625      2.00000
    125      -2.5904      2.00000
    126      -2.5055      2.00000
    127      -2.4770      2.00000
    128      -2.4444      2.00000
    129      -2.3612      2.00000
    130      -2.3131      2.00000
    131      -2.2926      2.00000
    132      -2.2893      2.00000
    133      -2.2026      2.00000
    134      -2.1682      2.00000
    135      -2.1079      2.00000
    136      -2.0874      2.00000
    137      -2.0757      2.00000
    138      -2.0559      2.00000
    139      -1.8705      2.00000
    140      -1.8646      2.00000
    141      -1.8262      2.00000
    142      -1.6529      2.00000
    143      -1.6410      2.00000
    144      -1.6301      2.00000
    145      -1.3522      2.00000
    146      -1.3061      2.00000
    147      -1.3057      2.00000
    148      -1.2423      2.00000
    149      -1.2414      2.00000
    150      -1.2141      2.00000
    151      -1.1646      2.00000
    152      -1.0572      2.00000
    153      -1.0270      2.00001
    154      -0.8157      2.06842
    155      -0.7472      1.87111
    156      -0.6974      1.23091
    157       3.5924      0.00000
    158       3.6314      0.00000
    159       3.6916      0.00000
    160       3.7630      0.00000
    161       3.7828      0.00000
    162       3.8890      0.00000
    163       4.0244      0.00000
    164       4.0733      0.00000
    165       4.1131      0.00000
    166       4.1261      0.00000
    167       4.2119      0.00000
    168       4.3919      0.00000
    169       4.6195      0.00000
    170       5.1043      0.00000
    171       5.7010      0.00000
    172       5.8603      0.00000
    173       6.0738      0.00000
    174       6.1384      0.00000
    175       6.3194      0.00000
    176       6.3978      0.00000
    177       6.5798      0.00000
    178       6.5964      0.00000
    179       6.7128      0.00000
    180       6.7668      0.00000
    181       6.8679      0.00000
    182       7.1116      0.00000
    183       7.1319      0.00000
    184       7.4103      0.00000
    185       7.4682      0.00000
    186       7.6088      0.00000
    187       7.7293      0.00000
    188       7.7434      0.00000
    189       7.8671      0.00000
    190       7.9213      0.00000
    191       8.0120      0.00000
    192       8.2307      0.00000
    193       8.2318      0.00000
    194       8.2649      0.00000
    195       8.3172      0.00000
    196       8.4375      0.00000
    197       8.5589      0.00000
    198       8.7063      0.00000
    199       8.7352      0.00000
    200       8.7645      0.00000
    201       8.9238      0.00000
    202       9.0861      0.00000
    203       9.2589      0.00000
    204       9.2758      0.00000
    205       9.2802      0.00000
    206       9.3791      0.00000
    207       9.4430      0.00000
    208       9.5958      0.00000
    209       9.7444      0.00000
    210       9.7469      0.00000
    211       9.7596      0.00000
    212       9.9036      0.00000
    213       9.9969      0.00000
    214      10.1719      0.00000
    215      10.1794      0.00000
    216      10.1922      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0435      2.00000
      2     -22.0051      2.00000
      3     -21.9831      2.00000
      4     -21.9607      2.00000
      5     -21.8562      2.00000
      6     -21.8537      2.00000
      7     -21.8360      2.00000
      8     -21.8295      2.00000
      9     -21.8069      2.00000
     10     -21.7996      2.00000
     11     -21.7815      2.00000
     12     -21.7715      2.00000
     13     -20.0387      2.00000
     14     -20.0340      2.00000
     15     -20.0334      2.00000
     16     -20.0316      2.00000
     17     -19.8040      2.00000
     18     -19.7605      2.00000
     19     -19.7132      2.00000
     20     -19.6912      2.00000
     21     -19.5784      2.00000
     22     -19.5607      2.00000
     23     -19.5502      2.00000
     24     -19.5418      2.00000
     25     -19.5152      2.00000
     26     -19.4889      2.00000
     27     -19.4733      2.00000
     28     -19.4718      2.00000
     29     -14.4673      2.00000
     30     -14.4661      2.00000
     31     -14.4634      2.00000
     32     -14.4624      2.00000
     33      -9.9209      2.00000
     34      -9.8910      2.00000
     35      -9.8380      2.00000
     36      -9.8095      2.00000
     37      -9.7169      2.00000
     38      -9.6554      2.00000
     39      -9.6406      2.00000
     40      -9.6166      2.00000
     41      -9.2368      2.00000
     42      -9.1784      2.00000
     43      -9.0559      2.00000
     44      -9.0224      2.00000
     45      -8.6117      2.00000
     46      -8.6028      2.00000
     47      -8.5879      2.00000
     48      -8.5778      2.00000
     49      -8.4764      2.00000
     50      -8.4170      2.00000
     51      -8.3000      2.00000
     52      -8.2589      2.00000
     53      -8.2430      2.00000
     54      -8.1900      2.00000
     55      -8.1108      2.00000
     56      -7.9645      2.00000
     57      -7.5911      2.00000
     58      -7.5272      2.00000
     59      -7.4519      2.00000
     60      -7.4183      2.00000
     61      -7.4174      2.00000
     62      -7.3906      2.00000
     63      -7.3866      2.00000
     64      -7.3547      2.00000
     65      -7.1422      2.00000
     66      -7.1294      2.00000
     67      -7.0793      2.00000
     68      -7.0563      2.00000
     69      -6.7837      2.00000
     70      -6.7304      2.00000
     71      -6.6837      2.00000
     72      -6.6359      2.00000
     73      -6.5888      2.00000
     74      -6.5629      2.00000
     75      -6.4224      2.00000
     76      -6.3956      2.00000
     77      -6.3058      2.00000
     78      -6.2467      2.00000
     79      -6.2127      2.00000
     80      -6.1389      2.00000
     81      -5.9829      2.00000
     82      -5.8488      2.00000
     83      -5.8426      2.00000
     84      -5.7271      2.00000
     85      -5.6899      2.00000
     86      -5.6157      2.00000
     87      -5.5823      2.00000
     88      -5.5566      2.00000
     89      -5.5081      2.00000
     90      -5.4913      2.00000
     91      -5.4289      2.00000
     92      -5.4172      2.00000
     93      -5.1946      2.00000
     94      -5.1612      2.00000
     95      -5.1483      2.00000
     96      -5.0744      2.00000
     97      -4.8653      2.00000
     98      -4.8112      2.00000
     99      -4.7858      2.00000
    100      -4.6901      2.00000
    101      -4.6795      2.00000
    102      -4.6265      2.00000
    103      -4.6243      2.00000
    104      -4.5688      2.00000
    105      -4.5652      2.00000
    106      -4.5117      2.00000
    107      -4.4951      2.00000
    108      -4.4377      2.00000
    109      -4.2510      2.00000
    110      -4.2290      2.00000
    111      -4.1596      2.00000
    112      -4.1437      2.00000
    113      -4.1036      2.00000
    114      -4.0449      2.00000
    115      -4.0238      2.00000
    116      -3.9783      2.00000
    117      -3.6306      2.00000
    118      -3.2885      2.00000
    119      -3.2715      2.00000
    120      -3.1071      2.00000
    121      -2.6451      2.00000
    122      -2.6422      2.00000
    123      -2.5923      2.00000
    124      -2.5398      2.00000
    125      -2.4781      2.00000
    126      -2.4320      2.00000
    127      -2.4002      2.00000
    128      -2.3960      2.00000
    129      -2.3097      2.00000
    130      -2.2707      2.00000
    131      -2.2412      2.00000
    132      -2.2003      2.00000
    133      -2.1932      2.00000
    134      -2.1640      2.00000
    135      -2.1445      2.00000
    136      -2.1197      2.00000
    137      -2.0770      2.00000
    138      -2.0134      2.00000
    139      -1.9755      2.00000
    140      -1.8601      2.00000
    141      -1.8548      2.00000
    142      -1.7259      2.00000
    143      -1.6651      2.00000
    144      -1.6588      2.00000
    145      -1.3644      2.00000
    146      -1.2940      2.00000
    147      -1.2855      2.00000
    148      -1.2708      2.00000
    149      -1.1880      2.00000
    150      -1.1798      2.00000
    151      -1.0916      2.00000
    152      -1.0399      2.00001
    153      -0.9921      2.00011
    154      -0.9058      2.00733
    155      -0.8504      2.03994
    156      -0.8219      2.06478
    157       3.6024      0.00000
    158       3.6734      0.00000
    159       3.7484      0.00000
    160       3.8152      0.00000
    161       3.8482      0.00000
    162       3.8714      0.00000
    163       3.9510      0.00000
    164       3.9861      0.00000
    165       4.0920      0.00000
    166       4.1530      0.00000
    167       4.2198      0.00000
    168       4.3337      0.00000
    169       4.8235      0.00000
    170       5.2867      0.00000
    171       5.2946      0.00000
    172       5.6497      0.00000
    173       6.0299      0.00000
    174       6.0897      0.00000
    175       6.2614      0.00000
    176       6.3019      0.00000
    177       6.5861      0.00000
    178       6.6036      0.00000
    179       6.7452      0.00000
    180       6.8528      0.00000
    181       6.9324      0.00000
    182       7.0510      0.00000
    183       7.1389      0.00000
    184       7.2961      0.00000
    185       7.4422      0.00000
    186       7.5844      0.00000
    187       7.6260      0.00000
    188       7.8727      0.00000
    189       7.9648      0.00000
    190       7.9942      0.00000
    191       8.1632      0.00000
    192       8.1973      0.00000
    193       8.3440      0.00000
    194       8.4205      0.00000
    195       8.4650      0.00000
    196       8.5284      0.00000
    197       8.6285      0.00000
    198       8.7012      0.00000
    199       8.7915      0.00000
    200       8.9023      0.00000
    201       9.0000      0.00000
    202       9.1241      0.00000
    203       9.1617      0.00000
    204       9.2233      0.00000
    205       9.2469      0.00000
    206       9.2978      0.00000
    207       9.3230      0.00000
    208       9.5386      0.00000
    209       9.6529      0.00000
    210       9.7178      0.00000
    211       9.9632      0.00000
    212      10.0198      0.00000
    213      10.0655      0.00000
    214      10.0991      0.00000
    215      10.1427      0.00000
    216      10.1579      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0391      2.00000
      2     -22.0121      2.00000
      3     -21.9330      2.00000
      4     -21.9315      2.00000
      5     -21.9004      2.00000
      6     -21.8936      2.00000
      7     -21.8294      2.00000
      8     -21.8238      2.00000
      9     -21.8068      2.00000
     10     -21.7991      2.00000
     11     -21.7888      2.00000
     12     -21.7739      2.00000
     13     -20.0364      2.00000
     14     -20.0328      2.00000
     15     -20.0317      2.00000
     16     -20.0317      2.00000
     17     -19.8133      2.00000
     18     -19.7785      2.00000
     19     -19.6556      2.00000
     20     -19.6466      2.00000
     21     -19.6377      2.00000
     22     -19.6328      2.00000
     23     -19.5344      2.00000
     24     -19.5308      2.00000
     25     -19.4988      2.00000
     26     -19.4781      2.00000
     27     -19.4732      2.00000
     28     -19.4711      2.00000
     29     -14.4670      2.00000
     30     -14.4664      2.00000
     31     -14.4631      2.00000
     32     -14.4626      2.00000
     33      -9.8451      2.00000
     34      -9.7946      2.00000
     35      -9.7731      2.00000
     36      -9.7059      2.00000
     37      -9.6716      2.00000
     38      -9.6367      2.00000
     39      -9.5731      2.00000
     40      -9.5248      2.00000
     41      -9.4194      2.00000
     42      -9.2913      2.00000
     43      -9.2420      2.00000
     44      -9.2012      2.00000
     45      -8.7072      2.00000
     46      -8.6966      2.00000
     47      -8.5778      2.00000
     48      -8.5743      2.00000
     49      -8.4434      2.00000
     50      -8.4289      2.00000
     51      -8.2642      2.00000
     52      -8.2581      2.00000
     53      -8.2115      2.00000
     54      -8.1832      2.00000
     55      -8.0534      2.00000
     56      -7.9374      2.00000
     57      -7.5539      2.00000
     58      -7.5178      2.00000
     59      -7.4885      2.00000
     60      -7.4615      2.00000
     61      -7.4227      2.00000
     62      -7.3789      2.00000
     63      -7.3589      2.00000
     64      -7.3422      2.00000
     65      -7.1015      2.00000
     66      -7.0990      2.00000
     67      -7.0717      2.00000
     68      -7.0371      2.00000
     69      -6.7311      2.00000
     70      -6.6751      2.00000
     71      -6.6706      2.00000
     72      -6.6218      2.00000
     73      -6.5953      2.00000
     74      -6.5834      2.00000
     75      -6.4889      2.00000
     76      -6.4873      2.00000
     77      -6.3049      2.00000
     78      -6.3007      2.00000
     79      -6.2251      2.00000
     80      -6.2181      2.00000
     81      -6.0019      2.00000
     82      -5.9201      2.00000
     83      -5.7781      2.00000
     84      -5.7511      2.00000
     85      -5.6538      2.00000
     86      -5.5927      2.00000
     87      -5.5796      2.00000
     88      -5.5472      2.00000
     89      -5.5111      2.00000
     90      -5.4605      2.00000
     91      -5.4115      2.00000
     92      -5.3729      2.00000
     93      -5.2123      2.00000
     94      -5.1963      2.00000
     95      -5.0996      2.00000
     96      -5.0972      2.00000
     97      -4.8521      2.00000
     98      -4.8306      2.00000
     99      -4.7711      2.00000
    100      -4.7235      2.00000
    101      -4.6763      2.00000
    102      -4.6628      2.00000
    103      -4.6124      2.00000
    104      -4.5615      2.00000
    105      -4.5481      2.00000
    106      -4.5126      2.00000
    107      -4.4854      2.00000
    108      -4.4493      2.00000
    109      -4.2619      2.00000
    110      -4.2409      2.00000
    111      -4.2063      2.00000
    112      -4.2029      2.00000
    113      -4.1599      2.00000
    114      -4.0606      2.00000
    115      -4.0585      2.00000
    116      -4.0024      2.00000
    117      -3.4908      2.00000
    118      -3.2127      2.00000
    119      -3.0641      2.00000
    120      -2.9920      2.00000
    121      -2.6188      2.00000
    122      -2.6130      2.00000
    123      -2.5439      2.00000
    124      -2.5340      2.00000
    125      -2.4468      2.00000
    126      -2.4231      2.00000
    127      -2.4097      2.00000
    128      -2.3026      2.00000
    129      -2.3021      2.00000
    130      -2.2638      2.00000
    131      -2.2495      2.00000
    132      -2.1936      2.00000
    133      -2.1836      2.00000
    134      -2.1644      2.00000
    135      -2.1166      2.00000
    136      -2.1049      2.00000
    137      -2.0172      2.00000
    138      -2.0166      2.00000
    139      -1.9459      2.00000
    140      -1.9211      2.00000
    141      -1.8357      2.00000
    142      -1.8175      2.00000
    143      -1.7743      2.00000
    144      -1.7214      2.00000
    145      -1.4765      2.00000
    146      -1.4474      2.00000
    147      -1.2745      2.00000
    148      -1.2674      2.00000
    149      -1.1781      2.00000
    150      -1.1451      2.00000
    151      -1.0648      2.00000
    152      -1.0284      2.00001
    153      -1.0066      2.00005
    154      -0.8852      2.01516
    155      -0.8640      2.02853
    156      -0.8229      2.06402
    157       3.5483      0.00000
    158       3.5728      0.00000
    159       3.7214      0.00000
    160       3.7607      0.00000
    161       3.8022      0.00000
    162       3.8603      0.00000
    163       3.9229      0.00000
    164       3.9592      0.00000
    165       4.1971      0.00000
    166       4.2070      0.00000
    167       4.2898      0.00000
    168       4.3675      0.00000
    169       4.9105      0.00000
    170       5.3495      0.00000
    171       5.5830      0.00000
    172       5.7679      0.00000
    173       6.0286      0.00000
    174       6.1442      0.00000
    175       6.1572      0.00000
    176       6.3172      0.00000
    177       6.3360      0.00000
    178       6.4099      0.00000
    179       6.5729      0.00000
    180       6.7098      0.00000
    181       6.9478      0.00000
    182       6.9749      0.00000
    183       7.1220      0.00000
    184       7.1947      0.00000
    185       7.6625      0.00000
    186       7.6811      0.00000
    187       7.8111      0.00000
    188       7.9210      0.00000
    189       7.9334      0.00000
    190       8.0557      0.00000
    191       8.0907      0.00000
    192       8.1274      0.00000
    193       8.2225      0.00000
    194       8.2394      0.00000
    195       8.3938      0.00000
    196       8.5065      0.00000
    197       8.5402      0.00000
    198       8.6667      0.00000
    199       8.8130      0.00000
    200       8.8985      0.00000
    201       8.9014      0.00000
    202       9.0838      0.00000
    203       9.1804      0.00000
    204       9.2041      0.00000
    205       9.2521      0.00000
    206       9.4713      0.00000
    207       9.5544      0.00000
    208       9.6819      0.00000
    209       9.7504      0.00000
    210       9.8042      0.00000
    211       9.8840      0.00000
    212       9.9214      0.00000
    213       9.9907      0.00000
    214      10.0880      0.00000
    215      10.1241      0.00000
    216      10.2155      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0173      2.00000
      2     -21.9940      2.00000
      3     -21.9663      2.00000
      4     -21.9528      2.00000
      5     -21.8782      2.00000
      6     -21.8760      2.00000
      7     -21.8425      2.00000
      8     -21.8353      2.00000
      9     -21.8121      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7757      2.00000
     13     -20.0352      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0315      2.00000
     17     -19.7785      2.00000
     18     -19.7495      2.00000
     19     -19.7003      2.00000
     20     -19.6829      2.00000
     21     -19.6026      2.00000
     22     -19.6017      2.00000
     23     -19.5471      2.00000
     24     -19.5451      2.00000
     25     -19.5061      2.00000
     26     -19.5009      2.00000
     27     -19.4688      2.00000
     28     -19.4639      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4633      2.00000
     33      -9.8354      2.00000
     34      -9.8054      2.00000
     35      -9.7554      2.00000
     36      -9.7147      2.00000
     37      -9.6365      2.00000
     38      -9.6243      2.00000
     39      -9.5850      2.00000
     40      -9.5566      2.00000
     41      -9.3814      2.00000
     42      -9.2971      2.00000
     43      -9.2645      2.00000
     44      -9.2173      2.00000
     45      -8.7177      2.00000
     46      -8.7062      2.00000
     47      -8.5844      2.00000
     48      -8.5755      2.00000
     49      -8.4110      2.00000
     50      -8.3598      2.00000
     51      -8.3023      2.00000
     52      -8.2767      2.00000
     53      -8.2102      2.00000
     54      -8.1345      2.00000
     55      -8.1127      2.00000
     56      -7.9858      2.00000
     57      -7.5384      2.00000
     58      -7.5189      2.00000
     59      -7.4922      2.00000
     60      -7.4694      2.00000
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     62      -7.3751      2.00000
     63      -7.3632      2.00000
     64      -7.3445      2.00000
     65      -7.0975      2.00000
     66      -7.0897      2.00000
     67      -7.0758      2.00000
     68      -7.0465      2.00000
     69      -6.7519      2.00000
     70      -6.6881      2.00000
     71      -6.6779      2.00000
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     75      -6.4767      2.00000
     76      -6.4297      2.00000
     77      -6.3227      2.00000
     78      -6.3088      2.00000
     79      -6.2450      2.00000
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     81      -5.9883      2.00000
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     84      -5.7785      2.00000
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    116      -3.8819      2.00000
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    118      -3.1309      2.00000
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    120      -2.8810      2.00000
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    128      -2.3338      2.00000
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    131      -2.2429      2.00000
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    134      -2.1128      2.00000
    135      -2.0780      2.00000
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    138      -1.9908      2.00000
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    140      -1.9276      2.00000
    141      -1.8611      2.00000
    142      -1.8003      2.00000
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    144      -1.7386      2.00000
    145      -1.4825      2.00000
    146      -1.4482      2.00000
    147      -1.3476      2.00000
    148      -1.2882      2.00000
    149      -1.2333      2.00000
    150      -1.1692      2.00000
    151      -1.1339      2.00000
    152      -1.1051      2.00000
    153      -0.9555      2.00082
    154      -0.8919      2.01210
    155      -0.8304      2.05814
    156      -0.7746      2.02630
    157       3.5955      0.00000
    158       3.6406      0.00000
    159       3.7017      0.00000
    160       3.7620      0.00000
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    165       4.1306      0.00000
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    168       4.3311      0.00000
    169       5.0680      0.00000
    170       5.4354      0.00000
    171       5.5033      0.00000
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    174       5.9911      0.00000
    175       6.0462      0.00000
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    178       6.3966      0.00000
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    180       6.6034      0.00000
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    184       7.3397      0.00000
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    213       9.9860      0.00000
    214      10.0315      0.00000
    215      10.1079      0.00000
    216      10.1510      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0435      2.00000
      2     -22.0051      2.00000
      3     -21.9831      2.00000
      4     -21.9607      2.00000
      5     -21.8562      2.00000
      6     -21.8537      2.00000
      7     -21.8361      2.00000
      8     -21.8295      2.00000
      9     -21.8069      2.00000
     10     -21.7996      2.00000
     11     -21.7815      2.00000
     12     -21.7715      2.00000
     13     -20.0387      2.00000
     14     -20.0340      2.00000
     15     -20.0334      2.00000
     16     -20.0316      2.00000
     17     -19.8040      2.00000
     18     -19.7605      2.00000
     19     -19.7132      2.00000
     20     -19.6912      2.00000
     21     -19.5784      2.00000
     22     -19.5607      2.00000
     23     -19.5502      2.00000
     24     -19.5418      2.00000
     25     -19.5152      2.00000
     26     -19.4889      2.00000
     27     -19.4733      2.00000
     28     -19.4718      2.00000
     29     -14.4673      2.00000
     30     -14.4661      2.00000
     31     -14.4634      2.00000
     32     -14.4624      2.00000
     33      -9.9208      2.00000
     34      -9.8911      2.00000
     35      -9.8379      2.00000
     36      -9.8096      2.00000
     37      -9.7167      2.00000
     38      -9.6557      2.00000
     39      -9.6404      2.00000
     40      -9.6167      2.00000
     41      -9.2366      2.00000
     42      -9.1787      2.00000
     43      -9.0556      2.00000
     44      -9.0226      2.00000
     45      -8.6120      2.00000
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     47      -8.5877      2.00000
     48      -8.5779      2.00000
     49      -8.4766      2.00000
     50      -8.4165      2.00000
     51      -8.2999      2.00000
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     53      -8.2433      2.00000
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     55      -8.1109      2.00000
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     59      -7.4517      2.00000
     60      -7.4183      2.00000
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     63      -7.3861      2.00000
     64      -7.3545      2.00000
     65      -7.1425      2.00000
     66      -7.1291      2.00000
     67      -7.0790      2.00000
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     69      -6.7837      2.00000
     70      -6.7300      2.00000
     71      -6.6841      2.00000
     72      -6.6362      2.00000
     73      -6.5885      2.00000
     74      -6.5629      2.00000
     75      -6.4223      2.00000
     76      -6.3954      2.00000
     77      -6.3061      2.00000
     78      -6.2465      2.00000
     79      -6.2128      2.00000
     80      -6.1389      2.00000
     81      -5.9829      2.00000
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     83      -5.8426      2.00000
     84      -5.7271      2.00000
     85      -5.6902      2.00000
     86      -5.6155      2.00000
     87      -5.5821      2.00000
     88      -5.5567      2.00000
     89      -5.5081      2.00000
     90      -5.4913      2.00000
     91      -5.4289      2.00000
     92      -5.4171      2.00000
     93      -5.1948      2.00000
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     95      -5.1483      2.00000
     96      -5.0744      2.00000
     97      -4.8651      2.00000
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     99      -4.7859      2.00000
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    153      -0.9920      2.00012
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    157       3.6025      0.00000
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    211       9.9633      0.00000
    212      10.0200      0.00000
    213      10.0667      0.00000
    214      10.0990      0.00000
    215      10.1422      0.00000
    216      10.1577      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0173      2.00000
      2     -21.9942      2.00000
      3     -21.9662      2.00000
      4     -21.9529      2.00000
      5     -21.8780      2.00000
      6     -21.8761      2.00000
      7     -21.8425      2.00000
      8     -21.8354      2.00000
      9     -21.8121      2.00000
     10     -21.8012      2.00000
     11     -21.7851      2.00000
     12     -21.7758      2.00000
     13     -20.0352      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0315      2.00000
     17     -19.7784      2.00000
     18     -19.7497      2.00000
     19     -19.7001      2.00000
     20     -19.6831      2.00000
     21     -19.6025      2.00000
     22     -19.6016      2.00000
     23     -19.5472      2.00000
     24     -19.5451      2.00000
     25     -19.5063      2.00000
     26     -19.5007      2.00000
     27     -19.4686      2.00000
     28     -19.4641      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4633      2.00000
     33      -9.8353      2.00000
     34      -9.8054      2.00000
     35      -9.7551      2.00000
     36      -9.7154      2.00000
     37      -9.6354      2.00000
     38      -9.6250      2.00000
     39      -9.5846      2.00000
     40      -9.5573      2.00000
     41      -9.3816      2.00000
     42      -9.2955      2.00000
     43      -9.2657      2.00000
     44      -9.2176      2.00000
     45      -8.7179      2.00000
     46      -8.7061      2.00000
     47      -8.5838      2.00000
     48      -8.5760      2.00000
     49      -8.4107      2.00000
     50      -8.3588      2.00000
     51      -8.3023      2.00000
     52      -8.2771      2.00000
     53      -8.2102      2.00000
     54      -8.1342      2.00000
     55      -8.1129      2.00000
     56      -7.9869      2.00000
     57      -7.5379      2.00000
     58      -7.5192      2.00000
     59      -7.4927      2.00000
     60      -7.4689      2.00000
     61      -7.3982      2.00000
     62      -7.3757      2.00000
     63      -7.3630      2.00000
     64      -7.3447      2.00000
     65      -7.0975      2.00000
     66      -7.0906      2.00000
     67      -7.0742      2.00000
     68      -7.0468      2.00000
     69      -6.7521      2.00000
     70      -6.6881      2.00000
     71      -6.6776      2.00000
     72      -6.6447      2.00000
     73      -6.5744      2.00000
     74      -6.5542      2.00000
     75      -6.4768      2.00000
     76      -6.4298      2.00000
     77      -6.3225      2.00000
     78      -6.3087      2.00000
     79      -6.2450      2.00000
     80      -6.2019      2.00000
     81      -5.9884      2.00000
     82      -5.9262      2.00000
     83      -5.8110      2.00000
     84      -5.7784      2.00000
     85      -5.6411      2.00000
     86      -5.6084      2.00000
     87      -5.5739      2.00000
     88      -5.5397      2.00000
     89      -5.5033      2.00000
     90      -5.4848      2.00000
     91      -5.4169      2.00000
     92      -5.3653      2.00000
     93      -5.2237      2.00000
     94      -5.1640      2.00000
     95      -5.1190      2.00000
     96      -5.1045      2.00000
     97      -4.8882      2.00000
     98      -4.8300      2.00000
     99      -4.7763      2.00000
    100      -4.7386      2.00000
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    157       3.5954      0.00000
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    205       9.3034      0.00000
    206       9.4119      0.00000
    207       9.5104      0.00000
    208       9.5707      0.00000
    209       9.6608      0.00000
    210       9.7459      0.00000
    211       9.8140      0.00000
    212       9.8993      0.00000
    213       9.9865      0.00000
    214      10.0330      0.00000
    215      10.1085      0.00000
    216      10.1476      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0391      2.00000
      2     -22.0121      2.00000
      3     -21.9331      2.00000
      4     -21.9314      2.00000
      5     -21.9003      2.00000
      6     -21.8936      2.00000
      7     -21.8297      2.00000
      8     -21.8237      2.00000
      9     -21.8067      2.00000
     10     -21.7991      2.00000
     11     -21.7887      2.00000
     12     -21.7739      2.00000
     13     -20.0364      2.00000
     14     -20.0327      2.00000
     15     -20.0318      2.00000
     16     -20.0317      2.00000
     17     -19.8133      2.00000
     18     -19.7785      2.00000
     19     -19.6555      2.00000
     20     -19.6466      2.00000
     21     -19.6376      2.00000
     22     -19.6329      2.00000
     23     -19.5342      2.00000
     24     -19.5311      2.00000
     25     -19.4986      2.00000
     26     -19.4781      2.00000
     27     -19.4732      2.00000
     28     -19.4712      2.00000
     29     -14.4670      2.00000
     30     -14.4664      2.00000
     31     -14.4631      2.00000
     32     -14.4626      2.00000
     33      -9.8449      2.00000
     34      -9.7947      2.00000
     35      -9.7734      2.00000
     36      -9.7059      2.00000
     37      -9.6716      2.00000
     38      -9.6367      2.00000
     39      -9.5726      2.00000
     40      -9.5250      2.00000
     41      -9.4202      2.00000
     42      -9.2903      2.00000
     43      -9.2410      2.00000
     44      -9.2024      2.00000
     45      -8.7070      2.00000
     46      -8.6966      2.00000
     47      -8.5776      2.00000
     48      -8.5746      2.00000
     49      -8.4439      2.00000
     50      -8.4287      2.00000
     51      -8.2641      2.00000
     52      -8.2577      2.00000
     53      -8.2115      2.00000
     54      -8.1832      2.00000
     55      -8.0535      2.00000
     56      -7.9375      2.00000
     57      -7.5537      2.00000
     58      -7.5179      2.00000
     59      -7.4886      2.00000
     60      -7.4618      2.00000
     61      -7.4222      2.00000
     62      -7.3791      2.00000
     63      -7.3588      2.00000
     64      -7.3423      2.00000
     65      -7.1012      2.00000
     66      -7.0988      2.00000
     67      -7.0725      2.00000
     68      -7.0367      2.00000
     69      -6.7312      2.00000
     70      -6.6749      2.00000
     71      -6.6707      2.00000
     72      -6.6219      2.00000
     73      -6.5950      2.00000
     74      -6.5838      2.00000
     75      -6.4889      2.00000
     76      -6.4871      2.00000
     77      -6.3047      2.00000
     78      -6.3007      2.00000
     79      -6.2249      2.00000
     80      -6.2183      2.00000
     81      -6.0019      2.00000
     82      -5.9202      2.00000
     83      -5.7780      2.00000
     84      -5.7512      2.00000
     85      -5.6538      2.00000
     86      -5.5924      2.00000
     87      -5.5798      2.00000
     88      -5.5472      2.00000
     89      -5.5109      2.00000
     90      -5.4607      2.00000
     91      -5.4115      2.00000
     92      -5.3729      2.00000
     93      -5.2123      2.00000
     94      -5.1965      2.00000
     95      -5.0994      2.00000
     96      -5.0973      2.00000
     97      -4.8521      2.00000
     98      -4.8307      2.00000
     99      -4.7711      2.00000
    100      -4.7235      2.00000
    101      -4.6763      2.00000
    102      -4.6629      2.00000
    103      -4.6123      2.00000
    104      -4.5615      2.00000
    105      -4.5481      2.00000
    106      -4.5126      2.00000
    107      -4.4854      2.00000
    108      -4.4493      2.00000
    109      -4.2620      2.00000
    110      -4.2408      2.00000
    111      -4.2062      2.00000
    112      -4.2029      2.00000
    113      -4.1599      2.00000
    114      -4.0606      2.00000
    115      -4.0585      2.00000
    116      -4.0023      2.00000
    117      -3.4909      2.00000
    118      -3.2129      2.00000
    119      -3.0640      2.00000
    120      -2.9920      2.00000
    121      -2.6188      2.00000
    122      -2.6129      2.00000
    123      -2.5437      2.00000
    124      -2.5346      2.00000
    125      -2.4467      2.00000
    126      -2.4230      2.00000
    127      -2.4092      2.00000
    128      -2.3027      2.00000
    129      -2.3022      2.00000
    130      -2.2636      2.00000
    131      -2.2495      2.00000
    132      -2.1938      2.00000
    133      -2.1834      2.00000
    134      -2.1644      2.00000
    135      -2.1169      2.00000
    136      -2.1048      2.00000
    137      -2.0173      2.00000
    138      -2.0168      2.00000
    139      -1.9466      2.00000
    140      -1.9213      2.00000
    141      -1.8347      2.00000
    142      -1.8174      2.00000
    143      -1.7746      2.00000
    144      -1.7214      2.00000
    145      -1.4762      2.00000
    146      -1.4475      2.00000
    147      -1.2746      2.00000
    148      -1.2673      2.00000
    149      -1.1785      2.00000
    150      -1.1451      2.00000
    151      -1.0649      2.00000
    152      -1.0283      2.00001
    153      -1.0066      2.00005
    154      -0.8852      2.01517
    155      -0.8640      2.02852
    156      -0.8229      2.06403
    157       3.5483      0.00000
    158       3.5728      0.00000
    159       3.7214      0.00000
    160       3.7607      0.00000
    161       3.8022      0.00000
    162       3.8604      0.00000
    163       3.9231      0.00000
    164       3.9590      0.00000
    165       4.1969      0.00000
    166       4.2072      0.00000
    167       4.2896      0.00000
    168       4.3676      0.00000
    169       4.9106      0.00000
    170       5.3492      0.00000
    171       5.5831      0.00000
    172       5.7679      0.00000
    173       6.0285      0.00000
    174       6.1445      0.00000
    175       6.1572      0.00000
    176       6.3170      0.00000
    177       6.3362      0.00000
    178       6.4101      0.00000
    179       6.5727      0.00000
    180       6.7103      0.00000
    181       6.9481      0.00000
    182       6.9738      0.00000
    183       7.1217      0.00000
    184       7.1955      0.00000
    185       7.6630      0.00000
    186       7.6807      0.00000
    187       7.8109      0.00000
    188       7.9204      0.00000
    189       7.9330      0.00000
    190       8.0561      0.00000
    191       8.0914      0.00000
    192       8.1274      0.00000
    193       8.2226      0.00000
    194       8.2392      0.00000
    195       8.3937      0.00000
    196       8.5063      0.00000
    197       8.5410      0.00000
    198       8.6662      0.00000
    199       8.8128      0.00000
    200       8.8985      0.00000
    201       8.9002      0.00000
    202       9.0839      0.00000
    203       9.1811      0.00000
    204       9.2042      0.00000
    205       9.2532      0.00000
    206       9.4715      0.00000
    207       9.5542      0.00000
    208       9.6818      0.00000
    209       9.7498      0.00000
    210       9.8042      0.00000
    211       9.8838      0.00000
    212       9.9218      0.00000
    213       9.9898      0.00000
    214      10.0894      0.00000
    215      10.1230      0.00000
    216      10.2166      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9942      2.00000
      3     -21.9661      2.00000
      4     -21.9529      2.00000
      5     -21.8781      2.00000
      6     -21.8759      2.00000
      7     -21.8427      2.00000
      8     -21.8353      2.00000
      9     -21.8120      2.00000
     10     -21.8012      2.00000
     11     -21.7851      2.00000
     12     -21.7758      2.00000
     13     -20.0352      2.00000
     14     -20.0331      2.00000
     15     -20.0321      2.00000
     16     -20.0316      2.00000
     17     -19.7784      2.00000
     18     -19.7498      2.00000
     19     -19.7000      2.00000
     20     -19.6832      2.00000
     21     -19.6026      2.00000
     22     -19.6015      2.00000
     23     -19.5473      2.00000
     24     -19.5450      2.00000
     25     -19.5062      2.00000
     26     -19.5007      2.00000
     27     -19.4686      2.00000
     28     -19.4641      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4639      2.00000
     32     -14.4633      2.00000
     33      -9.8352      2.00000
     34      -9.8055      2.00000
     35      -9.7554      2.00000
     36      -9.7150      2.00000
     37      -9.6364      2.00000
     38      -9.6253      2.00000
     39      -9.5835      2.00000
     40      -9.5570      2.00000
     41      -9.3830      2.00000
     42      -9.2941      2.00000
     43      -9.2646      2.00000
     44      -9.2190      2.00000
     45      -8.7176      2.00000
     46      -8.7062      2.00000
     47      -8.5840      2.00000
     48      -8.5760      2.00000
     49      -8.4102      2.00000
     50      -8.3598      2.00000
     51      -8.3022      2.00000
     52      -8.2768      2.00000
     53      -8.2103      2.00000
     54      -8.1339      2.00000
     55      -8.1130      2.00000
     56      -7.9869      2.00000
     57      -7.5379      2.00000
     58      -7.5189      2.00000
     59      -7.4927      2.00000
     60      -7.4692      2.00000
     61      -7.3983      2.00000
     62      -7.3754      2.00000
     63      -7.3632      2.00000
     64      -7.3445      2.00000
     65      -7.0965      2.00000
     66      -7.0904      2.00000
     67      -7.0759      2.00000
     68      -7.0464      2.00000
     69      -6.7524      2.00000
     70      -6.6884      2.00000
     71      -6.6774      2.00000
     72      -6.6446      2.00000
     73      -6.5741      2.00000
     74      -6.5546      2.00000
     75      -6.4769      2.00000
     76      -6.4296      2.00000
     77      -6.3221      2.00000
     78      -6.3090      2.00000
     79      -6.2452      2.00000
     80      -6.2017      2.00000
     81      -5.9884      2.00000
     82      -5.9263      2.00000
     83      -5.8110      2.00000
     84      -5.7785      2.00000
     85      -5.6411      2.00000
     86      -5.6084      2.00000
     87      -5.5738      2.00000
     88      -5.5395      2.00000
     89      -5.5033      2.00000
     90      -5.4849      2.00000
     91      -5.4169      2.00000
     92      -5.3654      2.00000
     93      -5.2237      2.00000
     94      -5.1641      2.00000
     95      -5.1187      2.00000
     96      -5.1047      2.00000
     97      -4.8882      2.00000
     98      -4.8299      2.00000
     99      -4.7764      2.00000
    100      -4.7386      2.00000
    101      -4.6967      2.00000
    102      -4.6692      2.00000
    103      -4.6254      2.00000
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    105      -4.5837      2.00000
    106      -4.5140      2.00000
    107      -4.4629      2.00000
    108      -4.4263      2.00000
    109      -4.2661      2.00000
    110      -4.2484      2.00000
    111      -4.2410      2.00000
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    114      -4.0409      2.00000
    115      -4.0113      2.00000
    116      -3.8816      2.00000
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    120      -2.8807      2.00000
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    125      -2.4784      2.00000
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    140      -1.9286      2.00000
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    146      -1.4483      2.00000
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    149      -1.2335      2.00000
    150      -1.1695      2.00000
    151      -1.1339      2.00000
    152      -1.1050      2.00000
    153      -0.9556      2.00082
    154      -0.8919      2.01212
    155      -0.8305      2.05805
    156      -0.7746      2.02633
    157       3.5954      0.00000
    158       3.6408      0.00000
    159       3.7016      0.00000
    160       3.7620      0.00000
    161       3.8256      0.00000
    162       3.8757      0.00000
    163       3.9050      0.00000
    164       3.9479      0.00000
    165       4.1305      0.00000
    166       4.2150      0.00000
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    168       4.3312      0.00000
    169       5.0679      0.00000
    170       5.4356      0.00000
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    175       6.0467      0.00000
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    180       6.6034      0.00000
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    185       7.6647      0.00000
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    187       7.8531      0.00000
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    189       8.0367      0.00000
    190       8.0687      0.00000
    191       8.1403      0.00000
    192       8.2202      0.00000
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    194       8.3688      0.00000
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    196       8.4781      0.00000
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    198       8.6650      0.00000
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    200       8.9434      0.00000
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    206       9.4120      0.00000
    207       9.5103      0.00000
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    209       9.6604      0.00000
    210       9.7457      0.00000
    211       9.8141      0.00000
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    213       9.9840      0.00000
    214      10.0333      0.00000
    215      10.1082      0.00000
    216      10.1505      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0173      2.00000
      2     -21.9940      2.00000
      3     -21.9663      2.00000
      4     -21.9527      2.00000
      5     -21.8780      2.00000
      6     -21.8761      2.00000
      7     -21.8425      2.00000
      8     -21.8353      2.00000
      9     -21.8121      2.00000
     10     -21.8012      2.00000
     11     -21.7852      2.00000
     12     -21.7757      2.00000
     13     -20.0352      2.00000
     14     -20.0331      2.00000
     15     -20.0321      2.00000
     16     -20.0315      2.00000
     17     -19.7785      2.00000
     18     -19.7496      2.00000
     19     -19.7003      2.00000
     20     -19.6829      2.00000
     21     -19.6027      2.00000
     22     -19.6015      2.00000
     23     -19.5472      2.00000
     24     -19.5450      2.00000
     25     -19.5060      2.00000
     26     -19.5010      2.00000
     27     -19.4688      2.00000
     28     -19.4639      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4639      2.00000
     32     -14.4633      2.00000
     33      -9.8353      2.00000
     34      -9.8056      2.00000
     35      -9.7553      2.00000
     36      -9.7151      2.00000
     37      -9.6354      2.00000
     38      -9.6255      2.00000
     39      -9.5837      2.00000
     40      -9.5572      2.00000
     41      -9.3829      2.00000
     42      -9.2964      2.00000
     43      -9.2619      2.00000
     44      -9.2193      2.00000
     45      -8.7177      2.00000
     46      -8.7061      2.00000
     47      -8.5844      2.00000
     48      -8.5755      2.00000
     49      -8.4111      2.00000
     50      -8.3598      2.00000
     51      -8.3022      2.00000
     52      -8.2768      2.00000
     53      -8.2106      2.00000
     54      -8.1342      2.00000
     55      -8.1126      2.00000
     56      -7.9859      2.00000
     57      -7.5382      2.00000
     58      -7.5193      2.00000
     59      -7.4919      2.00000
     60      -7.4694      2.00000
     61      -7.3986      2.00000
     62      -7.3755      2.00000
     63      -7.3627      2.00000
     64      -7.3446      2.00000
     65      -7.0973      2.00000
     66      -7.0902      2.00000
     67      -7.0757      2.00000
     68      -7.0462      2.00000
     69      -6.7523      2.00000
     70      -6.6884      2.00000
     71      -6.6777      2.00000
     72      -6.6441      2.00000
     73      -6.5741      2.00000
     74      -6.5545      2.00000
     75      -6.4768      2.00000
     76      -6.4295      2.00000
     77      -6.3224      2.00000
     78      -6.3093      2.00000
     79      -6.2450      2.00000
     80      -6.2018      2.00000
     81      -5.9884      2.00000
     82      -5.9264      2.00000
     83      -5.8111      2.00000
     84      -5.7785      2.00000
     85      -5.6411      2.00000
     86      -5.6084      2.00000
     87      -5.5738      2.00000
     88      -5.5396      2.00000
     89      -5.5034      2.00000
     90      -5.4848      2.00000
     91      -5.4169      2.00000
     92      -5.3653      2.00000
     93      -5.2237      2.00000
     94      -5.1642      2.00000
     95      -5.1187      2.00000
     96      -5.1044      2.00000
     97      -4.8882      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7385      2.00000
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    102      -4.6694      2.00000
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    105      -4.5836      2.00000
    106      -4.5140      2.00000
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    116      -3.8819      2.00000
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    138      -1.9907      2.00000
    139      -1.9610      2.00000
    140      -1.9285      2.00000
    141      -1.8608      2.00000
    142      -1.8001      2.00000
    143      -1.7549      2.00000
    144      -1.7386      2.00000
    145      -1.4823      2.00000
    146      -1.4480      2.00000
    147      -1.3477      2.00000
    148      -1.2882      2.00000
    149      -1.2336      2.00000
    150      -1.1692      2.00000
    151      -1.1340      2.00000
    152      -1.1051      2.00000
    153      -0.9557      2.00082
    154      -0.8920      2.01206
    155      -0.8302      2.05830
    156      -0.7746      2.02633
    157       3.5956      0.00000
    158       3.6406      0.00000
    159       3.7017      0.00000
    160       3.7619      0.00000
    161       3.8259      0.00000
    162       3.8756      0.00000
    163       3.9047      0.00000
    164       3.9479      0.00000
    165       4.1308      0.00000
    166       4.2151      0.00000
    167       4.2623      0.00000
    168       4.3313      0.00000
    169       5.0681      0.00000
    170       5.4356      0.00000
    171       5.5033      0.00000
    172       5.7109      0.00000
    173       5.8472      0.00000
    174       5.9908      0.00000
    175       6.0457      0.00000
    176       6.1659      0.00000
    177       6.3455      0.00000
    178       6.3966      0.00000
    179       6.4610      0.00000
    180       6.6037      0.00000
    181       7.0561      0.00000
    182       7.1043      0.00000
    183       7.2675      0.00000
    184       7.3388      0.00000
    185       7.6646      0.00000
    186       7.7628      0.00000
    187       7.8528      0.00000
    188       7.9510      0.00000
    189       8.0365      0.00000
    190       8.0692      0.00000
    191       8.1399      0.00000
    192       8.2211      0.00000
    193       8.3413      0.00000
    194       8.3689      0.00000
    195       8.4275      0.00000
    196       8.4788      0.00000
    197       8.6128      0.00000
    198       8.6649      0.00000
    199       8.8267      0.00000
    200       8.9424      0.00000
    201       9.0510      0.00000
    202       9.1138      0.00000
    203       9.1677      0.00000
    204       9.2748      0.00000
    205       9.3037      0.00000
    206       9.4118      0.00000
    207       9.5103      0.00000
    208       9.5719      0.00000
    209       9.6611      0.00000
    210       9.7459      0.00000
    211       9.8144      0.00000
    212       9.8985      0.00000
    213       9.9850      0.00000
    214      10.0333      0.00000
    215      10.1084      0.00000
    216      10.1510      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.968 -15.843   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.843  19.381  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.512  -0.017  -0.070  11.626   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.406   0.094   0.040  11.484
 -0.127   0.162  11.626   0.022   0.094 -14.099  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.917  -0.054
 -0.039   0.049   0.094   0.040  11.484  -0.126  -0.054 -13.908
 total augmentation occupancy for first ion, spin component:           1
  2.764   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.132
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.704   0.000   2.578
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.625   0.043   0.000   0.668
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.939 131.261  39.663 249.863

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.53: real time    7.54
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.14647 -2965.13905 -3819.19998    -0.07019    -0.05251     0.28514
  Hartree  3196.30107  3661.00141  3274.96840    -0.14249     0.00308     0.09177
  E(xc)   -1437.38698 -1434.98606 -1436.86381    -0.00011     0.00070     0.00035
  Local   -3194.60819 -4499.97094 -3309.26322     0.27090     0.02435    -0.32586
  n-local  -948.33745  -979.38358  -965.22839    -0.00002     0.00867    -0.00579
  augment   313.69458   319.29763   317.86218    -0.00085    -0.00201     0.00088
  Kinetic  5261.16390  5254.07911  5293.28115    -0.00543    -0.05240    -0.01217
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.87420     0.09226     0.75007     0.05181    -0.07012     0.03434
  in kB       1.83293     0.19343     1.57266     0.10863    -0.14701     0.07199
  external pressure =        1.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.909E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.193E-02 0.286E-02 0.404E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.281E-03 -.110E-03 -.104E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.494E-03 0.321E-03 0.708E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.374E-03 0.190E-03 -.869E-03
   0.833E+02 -.987E+02 -.105E+03   -.123E+03 0.913E+02 0.117E+03   0.392E+02 0.747E+01 -.117E+02   0.103E-02 0.381E-04 0.193E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.367E-03 0.250E-03 -.916E-03
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.122E-02 -.508E-03 0.104E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.209E-03 -.114E-03 -.916E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.768E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.241E-03 0.115E-02 0.325E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.233E-03 0.503E-03 -.262E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.542E-03 -.456E-03 0.573E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.154E-03 -.161E-03 -.363E-03
   -.641E+02 -.752E+02 0.128E+03   0.471E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.573E-03 -.548E-04 0.571E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.469E-03 -.891E-04 -.296E-04
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.649E-03 0.115E-02 0.473E-03
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.247E-04 0.213E-03 -.535E-03
   -.820E+02 -.160E+03 -.484E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.229E-05 0.565E-03 0.146E-02
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.281E-03 0.397E-03 -.132E-02
   -.820E+02 0.160E+03 -.485E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.537E-03 -.605E-03 0.136E-02
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.165E-03 -.458E-03 -.121E-02
   0.996E+01 -.161E+03 0.414E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.339E+02   -.918E-04 -.288E-03 0.317E-03
   -.993E+01 0.161E+03 0.410E+01   0.198E+02 -.185E+03 0.298E+02   -.983E+01 0.245E+02 -.339E+02   0.602E-03 0.374E-03 -.169E-02
   0.996E+01 0.161E+03 0.413E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   0.180E-03 -.288E-04 0.257E-03
   -.995E+01 -.161E+03 0.414E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   -.152E-03 -.439E-03 -.872E-03
   -.590E+02 0.811E+02 0.413E+02   0.635E+02 -.862E+02 -.453E+02   -.438E+01 0.490E+01 0.393E+01   -.211E-02 0.210E-03 0.322E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.199E-04 -.219E-03 -.397E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.323E-03 0.178E-03 0.309E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.318E-04 0.229E-03 -.421E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   -.716E-04 0.174E-03 0.849E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.539E-04 0.628E-04 -.477E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.183E-04 0.371E-04 0.384E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.250E-03 0.260E-04 -.672E-03
   -.271E+02 0.110E+03 -.467E+01   0.274E+02 -.118E+03 0.453E+01   -.289E+00 0.777E+01 0.151E+00   -.331E-04 0.128E-03 0.587E-03
   0.271E+02 -.110E+03 -.469E+01   -.274E+02 0.118E+03 0.454E+01   0.289E+00 -.777E+01 0.151E+00   0.212E-03 0.403E-03 -.887E-03
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.289E+00 -.777E+01 0.151E+00   0.237E-03 -.223E-03 0.537E-03
   0.271E+02 0.110E+03 -.467E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   0.662E-04 -.236E-03 -.627E-03
   -.326E+02 0.358E+02 0.221E+02   0.356E+02 -.394E+02 -.249E+02   -.309E+01 0.370E+01 0.287E+01   0.915E-04 -.663E-03 0.282E-04
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.711E-05 -.353E-04 -.725E-04
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.151E-04 0.795E-05 0.112E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.107E-04 0.125E-04 -.124E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.210E-04 0.363E-04 0.219E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.153E-04 0.233E-04 -.181E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.132E-04 -.983E-04 0.781E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.584E-04 -.460E-04 -.226E-03
   -.709E+01 0.548E+02 -.743E+00   0.740E+01 -.604E+02 0.644E+00   -.312E+00 0.569E+01 0.946E-01   -.315E-04 0.941E-04 0.256E-03
   0.709E+01 -.548E+02 -.745E+00   -.740E+01 0.604E+02 0.647E+00   0.312E+00 -.569E+01 0.946E-01   0.181E-04 0.105E-03 -.193E-03
   -.709E+01 -.548E+02 -.745E+00   0.740E+01 0.604E+02 0.647E+00   -.312E+00 -.569E+01 0.946E-01   0.605E-04 -.432E-04 0.220E-03
   0.709E+01 0.548E+02 -.743E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   0.203E-04 -.718E-05 -.185E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.646E-04 0.458E-04 0.140E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.155E-04 0.145E-04 -.198E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.679E-04 -.717E-04 0.120E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.640E-05 -.175E-03 -.190E-03
   0.360E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   0.117E-03 0.672E-04 0.187E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.335E-04 0.580E-04 -.216E-03
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.671E-04 -.170E-03 0.259E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.369E-04 -.362E-04 -.152E-03
   -.389E+02 0.802E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.446E-04 0.150E-04 0.107E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.152E-04 0.530E-04 -.143E-03
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.740E-05 -.254E-04 0.145E-03
   0.389E+02 0.802E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.173E-04 -.130E-03 -.892E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.311E-04 -.532E-04 0.356E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.118E-03 0.498E-04 -.124E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.454E-04 -.408E-04 0.244E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.249E-04 -.196E-03 -.140E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.425E-04 0.461E-04 0.570E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.565E-05 0.883E-04 -.418E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.233E-04 0.288E-04 0.661E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.474E-04 -.195E-05 -.394E-04
   -.511E+02 0.351E+00 0.463E+02   0.561E+02 0.109E+00 -.493E+02   -.495E+01 -.466E+00 0.294E+01   0.189E-03 0.351E-03 0.882E-03
   0.511E+02 -.346E+00 0.463E+02   -.560E+02 -.115E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.133E-03 0.175E-03 -.896E-03
   -.511E+02 -.348E+00 0.463E+02   0.561E+02 -.111E+00 -.493E+02   -.495E+01 0.465E+00 0.294E+01   -.332E-03 -.365E-03 0.676E-03
   0.511E+02 0.345E+00 0.464E+02   -.560E+02 0.117E+00 -.493E+02   0.495E+01 -.467E+00 0.294E+01   -.230E-04 -.500E-03 -.630E-03
   0.140E+03 0.201E+02 0.404E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.384E-04 0.173E-03 0.737E-03
   -.140E+03 -.201E+02 0.403E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.316E-03 0.381E-03 -.666E-03
   0.140E+03 -.201E+02 0.403E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.175E-03 -.163E-03 0.322E-03
   -.140E+03 0.201E+02 0.405E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.147E-03 -.381E-03 -.485E-03
   -.309E+02 0.561E+01 -.111E+01   0.303E+02 -.576E+01 0.987E+00   0.637E+00 0.148E+00 0.119E+00   0.108E-02 0.293E-02 0.159E-02
   0.310E+02 -.555E+01 -.111E+01   -.304E+02 0.569E+01 0.991E+00   -.642E+00 -.145E+00 0.115E+00   0.113E-03 0.544E-03 -.204E-02
   -.309E+02 -.555E+01 -.111E+01   0.303E+02 0.570E+01 0.992E+00   0.646E+00 -.146E+00 0.114E+00   0.199E-02 -.185E-02 0.871E-03
   0.310E+02 0.555E+01 -.111E+01   -.304E+02 -.569E+01 0.990E+00   -.642E+00 0.145E+00 0.116E+00   0.635E-03 -.131E-03 -.143E-02
 -----------------------------------------------------------------------------------------------
   -.748E-01 0.416E-01 -.869E+02   -.181E-12 -.448E-12 0.888E-13   0.717E-01 -.463E-01 0.867E+02   0.303E-02 0.559E-02 0.410E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.005055     -0.018786     -0.014183
      5.85174      4.41008      7.77832         0.008430     -0.000855      0.003108
      7.23227      0.58482      2.05292        -0.008002     -0.001076      0.002766
      1.49040      7.06570      7.77832         0.008390      0.000931      0.002419
      1.17849      1.78907      2.03720        -0.007995      0.014759      0.001951
      7.54419      5.86146      7.76259         0.002001     -0.006417      0.002837
      5.53982      2.03619      2.03720        -0.001208     -0.006350      0.003227
      3.18285      5.61433      7.76259         0.002229      0.006446      0.001920
      3.88750      5.58035      0.47905        -0.002717      0.001916     -0.001179
      4.83517      2.07017      6.20445         0.001191     -0.001314     -0.001113
      8.24884      5.89543      0.47905        -0.000821     -0.001061     -0.000921
      0.47384      1.75509      6.20445         0.001665      0.001244     -0.001822
      2.19921      7.04183      0.44383         0.002374     -0.000878     -0.001853
      6.52346      0.60869      6.16923        -0.003045      0.000135     -0.000850
      6.56055      4.43396      0.44383         0.002952      0.000420     -0.000368
      2.16213      3.21657      6.16923        -0.002968     -0.000164     -0.001476
      4.95944      4.93485      3.06032         0.001818     -0.004418     -0.005916
      3.76324      2.71567      8.78572        -0.002184      0.004088     -0.007262
      0.59810      6.54093      3.06032         0.002070      0.004294     -0.006253
      8.12457      1.10959      8.78572        -0.001957     -0.004426     -0.006027
      4.40000      4.87738      5.22096        -0.000133     -0.006142      0.002231
      4.32268      2.77314     10.94636         0.000315      0.007212      0.001555
      0.03866      6.59841      5.22096        -0.000073      0.006143      0.003033
      8.68401      1.05212     10.94636         0.000200     -0.006340      0.001667
      2.37244      2.12406      1.73943         0.078003     -0.120453     -0.065030
      6.35023      5.52646      7.46483        -0.014682      0.016433     -0.013931
      6.73378      1.70120      1.73943         0.013820      0.017025     -0.013751
      1.98889      5.94933      7.46483        -0.014666     -0.016544     -0.014249
      2.81168      6.04831      0.95156        -0.004109     -0.009755      0.013288
      5.91099      1.60222      6.67695         0.005434      0.007604      0.013247
      7.17302      5.42748      0.95156        -0.005539      0.006941      0.013045
      1.54966      2.22304      6.67695         0.005529     -0.007632      0.013516
      4.70718      4.30298      4.13649        -0.000634      0.014406      0.005427
      4.01549      3.34754      9.86189         0.001293     -0.014676      0.006840
      0.34584      7.17281      4.13649        -0.000854     -0.014421      0.005361
      8.37683      0.47772      9.86189         0.000795      0.014500      0.005290
      2.98832      1.38985      1.17067        -0.061824      0.120709      0.069906
      5.73435      6.25318      6.89606         0.001000     -0.002195      0.001063
      7.34966      2.42791      1.17067        -0.000927     -0.002240      0.001014
      1.37301      5.22261      6.89606         0.000992      0.002182      0.001038
      2.37727      5.57205      1.85315         0.000159      0.001352     -0.000611
      6.34540      2.07847      7.57855        -0.000316     -0.001142     -0.000527
      6.73861      5.90374      1.85315         0.000309     -0.001102     -0.000503
      1.98406      1.74679      7.57855        -0.000252      0.001158     -0.000531
      4.76269      3.19589      4.11436        -0.000181      0.000880     -0.001282
      3.95998      4.45464      9.83976         0.000074     -0.000903     -0.001350
      0.40136      0.62937      4.11436        -0.000206     -0.000922     -0.001246
      8.32132      7.02115      9.83976         0.000176      0.000933     -0.001266
      0.71609      4.85159      3.46300        -0.000872      0.002492      0.001442
      8.00658      2.79893      9.18840         0.000756     -0.002383      0.001397
      5.07743      6.62420      3.46300        -0.000720     -0.002289      0.001435
      3.64524      1.02633      9.18840         0.000710      0.002649      0.001433
      0.74117      3.15247      3.13074        -0.003290      0.007175      0.007291
      7.98150      4.49805      8.85614         0.002841     -0.007648      0.007883
      5.10251      0.67279      3.13074        -0.002982     -0.007342      0.007595
      3.62016      6.97773      8.85614         0.002820      0.007550      0.007825
      1.38574      3.72703      4.60455        -0.002786      0.002738     -0.006789
      7.33694      3.92350     10.32994         0.002685     -0.002719     -0.006947
      5.74708      0.09823      4.60455        -0.002740     -0.002730     -0.007035
      2.97560      7.55229     10.32994         0.002914      0.002895     -0.007542
      7.95018      4.68042      4.99747         0.003657     -0.003811     -0.001594
      0.77249      2.97011     10.72287        -0.003469      0.003851     -0.001502
      3.58884      6.79537      4.99747         0.003683      0.003904     -0.001529
      5.13383      0.85515     10.72287        -0.003706     -0.003602     -0.001468
      8.13240      3.03149      5.17369        -0.000619      0.006720     -0.003872
      0.59027      4.61903     10.89909         0.000586     -0.006911     -0.003856
      3.77106      0.79377      5.17369        -0.000681     -0.006807     -0.003908
      4.95161      6.85675     10.89909         0.000769      0.006827     -0.003985
      0.63090      3.88174      3.88237         0.009633     -0.005186     -0.001173
      8.09177      3.76879      9.60776        -0.009297      0.005359     -0.001386
      4.99224      7.59405      3.88237         0.009217      0.005284     -0.001497
      3.73043      0.05648      9.60776        -0.009432     -0.005478     -0.001113
      8.04581      3.79255      4.47702        -0.010728     -0.004276      0.003039
      0.67686      3.85797     10.20242         0.010618      0.004115      0.003559
      3.68447      0.03271      4.47702        -0.010569      0.003988      0.003769
      5.03820      7.61781     10.20242         0.010642     -0.004268      0.003197
      4.72373      3.82033      1.26521         0.001412     -0.001138     -0.002670
      3.99894      3.83020      6.99060        -0.000646     -0.000867     -0.001236
      0.36239      0.00493      1.26521        -0.000614     -0.000252     -0.001280
      8.36028      7.64559      6.99060        -0.000661      0.000662     -0.001730
 -----------------------------------------------------------------------------------
    total drift:                               -0.000049      0.000869     -0.157105


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62146014 eV

  energy  without entropy=     -482.63873434  energy(sigma->0) =     -482.62721820

 d Force =-0.2382064E-04[-0.181E-02, 0.176E-02]  d Energy =-0.3053035E-04 0.671E-05
 d Force = 0.5964071E+00[ 0.591E+00, 0.602E+00]  d Ewald  = 0.5964259E+00-0.188E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  35/ 66
  Displacement:        2/  2
  Total:              70/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.89: real time    0.89
     LOOP+:  cpu time   41.27: real time   42.75


----------------------------------------- Iteration   72(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.28: real time    5.28
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.37: real time    5.38

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.2928412E-03  (-0.3611827E-02)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5869674 magnetization 

 Broyden mixing:
  rms(total) = 0.90389E-02    rms(broyden)= 0.90329E-02
  rms(prec ) = 0.10445E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.91596900
  -Hartree energ DENC   =    -10132.54051788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33539533
  PAW double counting   =     28140.28465012   -28901.42329451
  entropy T*S    EENTRO =         0.01723482
  eigenvalues    EBANDS =     -2544.76845071
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62175337 eV

  energy without entropy =     -482.63898819  energy(sigma->0) =     -482.62749831


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   72(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.51: real time    5.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.59: real time    5.61

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) : 0.8546601E-04  (-0.4241291E-04)
 number of electron     312.0020647 magnetization 
 augmentation part       51.5873272 magnetization 

 Broyden mixing:
  rms(total) = 0.49057E-02    rms(broyden)= 0.49049E-02
  rms(prec ) = 0.55391E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7330
  1.7330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.91596900
  -Hartree energ DENC   =    -10132.59635846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33930216
  PAW double counting   =     28141.61530098   -28902.75379446
  entropy T*S    EENTRO =         0.01724221
  eigenvalues    EBANDS =     -2544.71658981
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62166790 eV

  energy without entropy =     -482.63891012  energy(sigma->0) =     -482.62741531


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   72(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.65: real time    5.65
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.72: real time    5.74

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.2468023E-04  (-0.8780068E-05)
 number of electron     312.0020647 magnetization 
 augmentation part       51.5871255 magnetization 

 Broyden mixing:
  rms(total) = 0.14044E-02    rms(broyden)= 0.14037E-02
  rms(prec ) = 0.15775E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5043
  0.9285  2.0801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.91596900
  -Hartree energ DENC   =    -10132.67549518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34444193
  PAW double counting   =     28142.48472732   -28903.62739204
  entropy T*S    EENTRO =         0.01721968
  eigenvalues    EBANDS =     -2544.63837440
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62164322 eV

  energy without entropy =     -482.63886291  energy(sigma->0) =     -482.62738312


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   72(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.56: real time    5.57
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.64: real time    5.65

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) :-0.7649260E-07  (-0.1628152E-05)
 number of electron     312.0020647 magnetization 
 augmentation part       51.5871044 magnetization 

 Broyden mixing:
  rms(total) = 0.73847E-03    rms(broyden)= 0.73834E-03
  rms(prec ) = 0.82130E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4271
  2.2113  1.0350  1.0350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.91596900
  -Hartree energ DENC   =    -10132.68302798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34490999
  PAW double counting   =     28142.78602794   -28903.92865721
  entropy T*S    EENTRO =         0.01721830
  eigenvalues    EBANDS =     -2544.63134381
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62164330 eV

  energy without entropy =     -482.63886160  energy(sigma->0) =     -482.62738273


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   72(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.22: real time    6.22
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.25: real time    6.27

 eigenvalue-minimisations  :  5352
 total energy-change (2. order) : 0.3658920E-06  (-0.2201874E-06)
 number of electron     312.0020647 magnetization 
 augmentation part       51.5871044 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.91596900
  -Hartree energ DENC   =    -10132.67962060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34464540
  PAW double counting   =     28142.99354794   -28904.13600891
  entropy T*S    EENTRO =         0.01722205
  eigenvalues    EBANDS =     -2544.63465828
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62164293 eV

  energy without entropy =     -482.63886498  energy(sigma->0) =     -482.62738362


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8680
   2-  1s   -505.8692
   3-  1s   -505.8692
   4-  1s   -505.8692
   5-  1s   -506.0260
   6-  1s   -506.0269
   7-  1s   -506.0271
   8-  1s   -506.0269
   9-  1s   -506.0318
  10-  1s   -506.0321
  11-  1s   -506.0321
  12-  1s   -506.0321
  13-  1s   -506.1464
  14-  1s   -506.1470
  15-  1s   -506.1471
  16-  1s   -506.1470
  17-  1s   -505.9742
  18-  1s   -505.9739
  19-  1s   -505.9741
  20-  1s   -505.9740
  21-  1s   -505.9164
  22-  1s   -505.9161
  23-  1s   -505.9164
  24-  1s   -505.9163
  25-  1s   -267.2480
  26-  1s   -267.2572
  27-  1s   -267.2575
  28-  1s   -267.2572
  29-  1s   -267.3739
  30-  1s   -267.3741
  31-  1s   -267.3743
  32-  1s   -267.3742
  33-  1s   -267.2753
  34-  1s   -267.2750
  35-  1s   -267.2753
  36-  1s   -267.2751
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3144
  70-  1s   -378.3144
  71-  1s   -378.3148
  72-  1s   -378.3141
  73-  1s   -376.6142
  74-  1s   -376.6141
  75-  1s   -376.6144
  76-  1s   -376.6137
  77-  1s  -9518.5429  2s  -1151.9869  2p   -997.6372  3s   -123.5714  3p    -77.7688
     
  78-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5718  3p    -77.7691
     
  79-  1s  -9518.5429  2s  -1151.9870  2p   -997.6372  3s   -123.5715  3p    -77.7688
     
  80-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5718  3p    -77.7691
     

 E-fermi :  -0.6833     XC(G=0):  -8.6683     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0696      2.00000
      2     -22.0260      2.00000
      3     -21.9418      2.00000
      4     -21.9398      2.00000
      5     -21.8684      2.00000
      6     -21.8676      2.00000
      7     -21.8351      2.00000
      8     -21.8231      2.00000
      9     -21.8086      2.00000
     10     -21.7901      2.00000
     11     -21.7843      2.00000
     12     -21.7673      2.00000
     13     -20.0416      2.00000
     14     -20.0344      2.00000
     15     -20.0317      2.00000
     16     -20.0311      2.00000
     17     -19.8457      2.00000
     18     -19.7951      2.00000
     19     -19.6585      2.00000
     20     -19.6541      2.00000
     21     -19.5993      2.00000
     22     -19.5809      2.00000
     23     -19.5562      2.00000
     24     -19.5425      2.00000
     25     -19.5183      2.00000
     26     -19.4684      2.00000
     27     -19.4672      2.00000
     28     -19.4649      2.00000
     29     -14.4694      2.00000
     30     -14.4683      2.00000
     31     -14.4617      2.00000
     32     -14.4609      2.00000
     33      -9.9371      2.00000
     34      -9.8832      2.00000
     35      -9.8648      2.00000
     36      -9.8056      2.00000
     37      -9.7435      2.00000
     38      -9.6717      2.00000
     39      -9.5981      2.00000
     40      -9.5918      2.00000
     41      -9.2724      2.00000
     42      -9.1547      2.00000
     43      -9.1310      2.00000
     44      -9.0408      2.00000
     45      -8.5983      2.00000
     46      -8.5969      2.00000
     47      -8.5919      2.00000
     48      -8.5709      2.00000
     49      -8.5251      2.00000
     50      -8.5222      2.00000
     51      -8.2618      2.00000
     52      -8.2453      2.00000
     53      -8.2318      2.00000
     54      -8.2248      2.00000
     55      -7.8152      2.00000
     56      -7.6451      2.00000
     57      -7.6280      2.00000
     58      -7.6091      2.00000
     59      -7.5384      2.00000
     60      -7.4428      2.00000
     61      -7.4299      2.00000
     62      -7.4200      2.00000
     63      -7.3522      2.00000
     64      -7.3361      2.00000
     65      -7.1530      2.00000
     66      -7.1370      2.00000
     67      -7.1298      2.00000
     68      -7.0491      2.00000
     69      -6.8061      2.00000
     70      -6.7701      2.00000
     71      -6.7394      2.00000
     72      -6.7287      2.00000
     73      -6.6531      2.00000
     74      -6.5497      2.00000
     75      -6.4861      2.00000
     76      -6.3979      2.00000
     77      -6.2658      2.00000
     78      -6.2069      2.00000
     79      -6.1103      2.00000
     80      -6.0829      2.00000
     81      -6.0537      2.00000
     82      -5.9078      2.00000
     83      -5.7577      2.00000
     84      -5.7160      2.00000
     85      -5.6813      2.00000
     86      -5.5981      2.00000
     87      -5.5754      2.00000
     88      -5.5556      2.00000
     89      -5.4954      2.00000
     90      -5.4484      2.00000
     91      -5.4180      2.00000
     92      -5.4025      2.00000
     93      -5.3016      2.00000
     94      -5.2338      2.00000
     95      -5.1430      2.00000
     96      -5.0657      2.00000
     97      -4.9866      2.00000
     98      -4.9593      2.00000
     99      -4.8246      2.00000
    100      -4.7698      2.00000
    101      -4.7548      2.00000
    102      -4.6332      2.00000
    103      -4.5853      2.00000
    104      -4.5691      2.00000
    105      -4.5183      2.00000
    106      -4.4820      2.00000
    107      -4.4394      2.00000
    108      -4.4192      2.00000
    109      -4.2606      2.00000
    110      -4.2431      2.00000
    111      -4.2036      2.00000
    112      -4.1353      2.00000
    113      -4.0992      2.00000
    114      -3.8960      2.00000
    115      -3.7724      2.00000
    116      -3.7674      2.00000
    117      -3.7466      2.00000
    118      -3.3498      2.00000
    119      -2.9819      2.00000
    120      -2.8444      2.00000
    121      -2.8106      2.00000
    122      -2.7218      2.00000
    123      -2.6719      2.00000
    124      -2.6624      2.00000
    125      -2.5900      2.00000
    126      -2.5052      2.00000
    127      -2.4767      2.00000
    128      -2.4441      2.00000
    129      -2.3616      2.00000
    130      -2.3130      2.00000
    131      -2.2924      2.00000
    132      -2.2895      2.00000
    133      -2.2026      2.00000
    134      -2.1681      2.00000
    135      -2.1077      2.00000
    136      -2.0876      2.00000
    137      -2.0759      2.00000
    138      -2.0559      2.00000
    139      -1.8706      2.00000
    140      -1.8648      2.00000
    141      -1.8268      2.00000
    142      -1.6539      2.00000
    143      -1.6416      2.00000
    144      -1.6305      2.00000
    145      -1.3528      2.00000
    146      -1.3065      2.00000
    147      -1.3060      2.00000
    148      -1.2424      2.00000
    149      -1.2416      2.00000
    150      -1.2144      2.00000
    151      -1.1647      2.00000
    152      -1.0576      2.00000
    153      -1.0277      2.00001
    154      -0.8156      2.06829
    155      -0.7469      1.87125
    156      -0.6971      1.23251
    157       3.5925      0.00000
    158       3.6314      0.00000
    159       3.6911      0.00000
    160       3.7627      0.00000
    161       3.7822      0.00000
    162       3.8887      0.00000
    163       4.0244      0.00000
    164       4.0732      0.00000
    165       4.1130      0.00000
    166       4.1258      0.00000
    167       4.2113      0.00000
    168       4.3915      0.00000
    169       4.6192      0.00000
    170       5.1041      0.00000
    171       5.7019      0.00000
    172       5.8620      0.00000
    173       6.0745      0.00000
    174       6.1394      0.00000
    175       6.3194      0.00000
    176       6.3988      0.00000
    177       6.5799      0.00000
    178       6.5970      0.00000
    179       6.7152      0.00000
    180       6.7672      0.00000
    181       6.8682      0.00000
    182       7.1134      0.00000
    183       7.1322      0.00000
    184       7.4114      0.00000
    185       7.4692      0.00000
    186       7.6088      0.00000
    187       7.7299      0.00000
    188       7.7436      0.00000
    189       7.8682      0.00000
    190       7.9214      0.00000
    191       8.0119      0.00000
    192       8.2316      0.00000
    193       8.2343      0.00000
    194       8.2650      0.00000
    195       8.3177      0.00000
    196       8.4377      0.00000
    197       8.5589      0.00000
    198       8.7087      0.00000
    199       8.7357      0.00000
    200       8.7647      0.00000
    201       8.9247      0.00000
    202       9.0864      0.00000
    203       9.2603      0.00000
    204       9.2758      0.00000
    205       9.2802      0.00000
    206       9.3800      0.00000
    207       9.4445      0.00000
    208       9.5959      0.00000
    209       9.7446      0.00000
    210       9.7470      0.00000
    211       9.7597      0.00000
    212       9.9048      0.00000
    213       9.9975      0.00000
    214      10.1747      0.00000
    215      10.1805      0.00000
    216      10.1924      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0048      2.00000
      3     -21.9829      2.00000
      4     -21.9604      2.00000
      5     -21.8562      2.00000
      6     -21.8537      2.00000
      7     -21.8361      2.00000
      8     -21.8296      2.00000
      9     -21.8070      2.00000
     10     -21.7997      2.00000
     11     -21.7816      2.00000
     12     -21.7716      2.00000
     13     -20.0388      2.00000
     14     -20.0341      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8037      2.00000
     18     -19.7602      2.00000
     19     -19.7129      2.00000
     20     -19.6908      2.00000
     21     -19.5783      2.00000
     22     -19.5606      2.00000
     23     -19.5501      2.00000
     24     -19.5419      2.00000
     25     -19.5152      2.00000
     26     -19.4888      2.00000
     27     -19.4731      2.00000
     28     -19.4718      2.00000
     29     -14.4674      2.00000
     30     -14.4662      2.00000
     31     -14.4636      2.00000
     32     -14.4625      2.00000
     33      -9.9209      2.00000
     34      -9.8911      2.00000
     35      -9.8391      2.00000
     36      -9.8102      2.00000
     37      -9.7210      2.00000
     38      -9.6576      2.00000
     39      -9.6440      2.00000
     40      -9.6183      2.00000
     41      -9.2415      2.00000
     42      -9.1840      2.00000
     43      -9.0586      2.00000
     44      -9.0264      2.00000
     45      -8.6124      2.00000
     46      -8.6029      2.00000
     47      -8.5884      2.00000
     48      -8.5783      2.00000
     49      -8.4784      2.00000
     50      -8.4173      2.00000
     51      -8.3001      2.00000
     52      -8.2589      2.00000
     53      -8.2434      2.00000
     54      -8.1909      2.00000
     55      -8.1113      2.00000
     56      -7.9648      2.00000
     57      -7.5915      2.00000
     58      -7.5275      2.00000
     59      -7.4517      2.00000
     60      -7.4191      2.00000
     61      -7.4183      2.00000
     62      -7.3913      2.00000
     63      -7.3870      2.00000
     64      -7.3548      2.00000
     65      -7.1432      2.00000
     66      -7.1299      2.00000
     67      -7.0802      2.00000
     68      -7.0580      2.00000
     69      -6.7839      2.00000
     70      -6.7305      2.00000
     71      -6.6844      2.00000
     72      -6.6364      2.00000
     73      -6.5889      2.00000
     74      -6.5630      2.00000
     75      -6.4224      2.00000
     76      -6.3955      2.00000
     77      -6.3059      2.00000
     78      -6.2467      2.00000
     79      -6.2125      2.00000
     80      -6.1387      2.00000
     81      -5.9828      2.00000
     82      -5.8487      2.00000
     83      -5.8426      2.00000
     84      -5.7270      2.00000
     85      -5.6905      2.00000
     86      -5.6156      2.00000
     87      -5.5826      2.00000
     88      -5.5571      2.00000
     89      -5.5082      2.00000
     90      -5.4916      2.00000
     91      -5.4292      2.00000
     92      -5.4173      2.00000
     93      -5.1948      2.00000
     94      -5.1612      2.00000
     95      -5.1483      2.00000
     96      -5.0745      2.00000
     97      -4.8650      2.00000
     98      -4.8112      2.00000
     99      -4.7857      2.00000
    100      -4.6900      2.00000
    101      -4.6794      2.00000
    102      -4.6265      2.00000
    103      -4.6241      2.00000
    104      -4.5687      2.00000
    105      -4.5651      2.00000
    106      -4.5116      2.00000
    107      -4.4949      2.00000
    108      -4.4376      2.00000
    109      -4.2507      2.00000
    110      -4.2289      2.00000
    111      -4.1595      2.00000
    112      -4.1435      2.00000
    113      -4.1035      2.00000
    114      -4.0448      2.00000
    115      -4.0238      2.00000
    116      -3.9784      2.00000
    117      -3.6305      2.00000
    118      -3.2886      2.00000
    119      -3.2717      2.00000
    120      -3.1070      2.00000
    121      -2.6445      2.00000
    122      -2.6422      2.00000
    123      -2.5921      2.00000
    124      -2.5397      2.00000
    125      -2.4780      2.00000
    126      -2.4319      2.00000
    127      -2.3998      2.00000
    128      -2.3958      2.00000
    129      -2.3096      2.00000
    130      -2.2703      2.00000
    131      -2.2413      2.00000
    132      -2.2004      2.00000
    133      -2.1940      2.00000
    134      -2.1640      2.00000
    135      -2.1445      2.00000
    136      -2.1198      2.00000
    137      -2.0769      2.00000
    138      -2.0134      2.00000
    139      -1.9756      2.00000
    140      -1.8605      2.00000
    141      -1.8552      2.00000
    142      -1.7264      2.00000
    143      -1.6657      2.00000
    144      -1.6594      2.00000
    145      -1.3645      2.00000
    146      -1.2941      2.00000
    147      -1.2860      2.00000
    148      -1.2708      2.00000
    149      -1.1886      2.00000
    150      -1.1799      2.00000
    151      -1.0921      2.00000
    152      -1.0398      2.00001
    153      -0.9925      2.00011
    154      -0.9057      2.00726
    155      -0.8504      2.03960
    156      -0.8219      2.06454
    157       3.6023      0.00000
    158       3.6730      0.00000
    159       3.7485      0.00000
    160       3.8151      0.00000
    161       3.8478      0.00000
    162       3.8712      0.00000
    163       3.9508      0.00000
    164       3.9861      0.00000
    165       4.0917      0.00000
    166       4.1526      0.00000
    167       4.2195      0.00000
    168       4.3333      0.00000
    169       4.8231      0.00000
    170       5.2868      0.00000
    171       5.2947      0.00000
    172       5.6496      0.00000
    173       6.0301      0.00000
    174       6.0932      0.00000
    175       6.2625      0.00000
    176       6.3019      0.00000
    177       6.5864      0.00000
    178       6.6040      0.00000
    179       6.7468      0.00000
    180       6.8550      0.00000
    181       6.9325      0.00000
    182       7.0515      0.00000
    183       7.1401      0.00000
    184       7.2961      0.00000
    185       7.4432      0.00000
    186       7.5847      0.00000
    187       7.6263      0.00000
    188       7.8738      0.00000
    189       7.9655      0.00000
    190       7.9956      0.00000
    191       8.1632      0.00000
    192       8.1972      0.00000
    193       8.3451      0.00000
    194       8.4227      0.00000
    195       8.4654      0.00000
    196       8.5283      0.00000
    197       8.6290      0.00000
    198       8.7014      0.00000
    199       8.7918      0.00000
    200       8.9025      0.00000
    201       9.0028      0.00000
    202       9.1243      0.00000
    203       9.1619      0.00000
    204       9.2237      0.00000
    205       9.2471      0.00000
    206       9.2979      0.00000
    207       9.3242      0.00000
    208       9.5388      0.00000
    209       9.6530      0.00000
    210       9.7179      0.00000
    211       9.9640      0.00000
    212      10.0211      0.00000
    213      10.0685      0.00000
    214      10.0990      0.00000
    215      10.1433      0.00000
    216      10.1597      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0118      2.00000
      3     -21.9327      2.00000
      4     -21.9312      2.00000
      5     -21.9005      2.00000
      6     -21.8937      2.00000
      7     -21.8296      2.00000
      8     -21.8239      2.00000
      9     -21.8069      2.00000
     10     -21.7992      2.00000
     11     -21.7889      2.00000
     12     -21.7740      2.00000
     13     -20.0365      2.00000
     14     -20.0328      2.00000
     15     -20.0320      2.00000
     16     -20.0317      2.00000
     17     -19.8131      2.00000
     18     -19.7782      2.00000
     19     -19.6554      2.00000
     20     -19.6463      2.00000
     21     -19.6375      2.00000
     22     -19.6327      2.00000
     23     -19.5344      2.00000
     24     -19.5309      2.00000
     25     -19.4987      2.00000
     26     -19.4780      2.00000
     27     -19.4730      2.00000
     28     -19.4711      2.00000
     29     -14.4672      2.00000
     30     -14.4665      2.00000
     31     -14.4632      2.00000
     32     -14.4626      2.00000
     33      -9.8451      2.00000
     34      -9.7946      2.00000
     35      -9.7745      2.00000
     36      -9.7060      2.00000
     37      -9.6764      2.00000
     38      -9.6388      2.00000
     39      -9.5739      2.00000
     40      -9.5276      2.00000
     41      -9.4246      2.00000
     42      -9.2930      2.00000
     43      -9.2471      2.00000
     44      -9.2062      2.00000
     45      -8.7073      2.00000
     46      -8.6968      2.00000
     47      -8.5783      2.00000
     48      -8.5751      2.00000
     49      -8.4457      2.00000
     50      -8.4292      2.00000
     51      -8.2640      2.00000
     52      -8.2583      2.00000
     53      -8.2121      2.00000
     54      -8.1841      2.00000
     55      -8.0542      2.00000
     56      -7.9383      2.00000
     57      -7.5540      2.00000
     58      -7.5185      2.00000
     59      -7.4890      2.00000
     60      -7.4624      2.00000
     61      -7.4230      2.00000
     62      -7.3795      2.00000
     63      -7.3590      2.00000
     64      -7.3423      2.00000
     65      -7.1019      2.00000
     66      -7.0998      2.00000
     67      -7.0735      2.00000
     68      -7.0379      2.00000
     69      -6.7313      2.00000
     70      -6.6750      2.00000
     71      -6.6707      2.00000
     72      -6.6218      2.00000
     73      -6.5953      2.00000
     74      -6.5839      2.00000
     75      -6.4892      2.00000
     76      -6.4872      2.00000
     77      -6.3048      2.00000
     78      -6.3006      2.00000
     79      -6.2249      2.00000
     80      -6.2185      2.00000
     81      -6.0021      2.00000
     82      -5.9208      2.00000
     83      -5.7781      2.00000
     84      -5.7516      2.00000
     85      -5.6539      2.00000
     86      -5.5926      2.00000
     87      -5.5796      2.00000
     88      -5.5470      2.00000
     89      -5.5112      2.00000
     90      -5.4607      2.00000
     91      -5.4116      2.00000
     92      -5.3730      2.00000
     93      -5.2124      2.00000
     94      -5.1965      2.00000
     95      -5.0997      2.00000
     96      -5.0973      2.00000
     97      -4.8521      2.00000
     98      -4.8306      2.00000
     99      -4.7711      2.00000
    100      -4.7234      2.00000
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    102      -4.6628      2.00000
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    106      -4.5124      2.00000
    107      -4.4852      2.00000
    108      -4.4492      2.00000
    109      -4.2618      2.00000
    110      -4.2407      2.00000
    111      -4.2061      2.00000
    112      -4.2027      2.00000
    113      -4.1597      2.00000
    114      -4.0605      2.00000
    115      -4.0584      2.00000
    116      -4.0022      2.00000
    117      -3.4908      2.00000
    118      -3.2127      2.00000
    119      -3.0638      2.00000
    120      -2.9918      2.00000
    121      -2.6185      2.00000
    122      -2.6128      2.00000
    123      -2.5433      2.00000
    124      -2.5338      2.00000
    125      -2.4465      2.00000
    126      -2.4230      2.00000
    127      -2.4090      2.00000
    128      -2.3028      2.00000
    129      -2.3021      2.00000
    130      -2.2636      2.00000
    131      -2.2497      2.00000
    132      -2.1937      2.00000
    133      -2.1837      2.00000
    134      -2.1646      2.00000
    135      -2.1171      2.00000
    136      -2.1050      2.00000
    137      -2.0173      2.00000
    138      -2.0168      2.00000
    139      -1.9467      2.00000
    140      -1.9215      2.00000
    141      -1.8355      2.00000
    142      -1.8178      2.00000
    143      -1.7750      2.00000
    144      -1.7223      2.00000
    145      -1.4766      2.00000
    146      -1.4477      2.00000
    147      -1.2753      2.00000
    148      -1.2673      2.00000
    149      -1.1789      2.00000
    150      -1.1452      2.00000
    151      -1.0647      2.00000
    152      -1.0283      2.00001
    153      -1.0067      2.00005
    154      -0.8853      2.01498
    155      -0.8639      2.02834
    156      -0.8229      2.06382
    157       3.5484      0.00000
    158       3.5729      0.00000
    159       3.7211      0.00000
    160       3.7602      0.00000
    161       3.8016      0.00000
    162       3.8603      0.00000
    163       3.9230      0.00000
    164       3.9591      0.00000
    165       4.1968      0.00000
    166       4.2068      0.00000
    167       4.2892      0.00000
    168       4.3672      0.00000
    169       4.9105      0.00000
    170       5.3494      0.00000
    171       5.5836      0.00000
    172       5.7687      0.00000
    173       6.0290      0.00000
    174       6.1443      0.00000
    175       6.1576      0.00000
    176       6.3172      0.00000
    177       6.3367      0.00000
    178       6.4102      0.00000
    179       6.5730      0.00000
    180       6.7110      0.00000
    181       6.9496      0.00000
    182       6.9761      0.00000
    183       7.1232      0.00000
    184       7.1970      0.00000
    185       7.6630      0.00000
    186       7.6807      0.00000
    187       7.8115      0.00000
    188       7.9213      0.00000
    189       7.9335      0.00000
    190       8.0575      0.00000
    191       8.0929      0.00000
    192       8.1281      0.00000
    193       8.2229      0.00000
    194       8.2400      0.00000
    195       8.3938      0.00000
    196       8.5065      0.00000
    197       8.5418      0.00000
    198       8.6674      0.00000
    199       8.8128      0.00000
    200       8.8989      0.00000
    201       8.9010      0.00000
    202       9.0842      0.00000
    203       9.1819      0.00000
    204       9.2044      0.00000
    205       9.2544      0.00000
    206       9.4725      0.00000
    207       9.5548      0.00000
    208       9.6835      0.00000
    209       9.7511      0.00000
    210       9.8045      0.00000
    211       9.8844      0.00000
    212       9.9216      0.00000
    213       9.9908      0.00000
    214      10.0905      0.00000
    215      10.1244      0.00000
    216      10.2175      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9525      2.00000
      5     -21.8781      2.00000
      6     -21.8761      2.00000
      7     -21.8426      2.00000
      8     -21.8355      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0316      2.00000
     17     -19.7782      2.00000
     18     -19.7494      2.00000
     19     -19.6999      2.00000
     20     -19.6827      2.00000
     21     -19.6025      2.00000
     22     -19.6014      2.00000
     23     -19.5472      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5006      2.00000
     27     -19.4686      2.00000
     28     -19.4640      2.00000
     29     -14.4661      2.00000
     30     -14.4653      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8352      2.00000
     34      -9.8055      2.00000
     35      -9.7557      2.00000
     36      -9.7159      2.00000
     37      -9.6394      2.00000
     38      -9.6278      2.00000
     39      -9.5854      2.00000
     40      -9.5609      2.00000
     41      -9.3878      2.00000
     42      -9.3000      2.00000
     43      -9.2674      2.00000
     44      -9.2227      2.00000
     45      -8.7178      2.00000
     46      -8.7064      2.00000
     47      -8.5846      2.00000
     48      -8.5767      2.00000
     49      -8.4115      2.00000
     50      -8.3598      2.00000
     51      -8.3025      2.00000
     52      -8.2772      2.00000
     53      -8.2110      2.00000
     54      -8.1350      2.00000
     55      -8.1136      2.00000
     56      -7.9874      2.00000
     57      -7.5387      2.00000
     58      -7.5196      2.00000
     59      -7.4929      2.00000
     60      -7.4697      2.00000
     61      -7.3988      2.00000
     62      -7.3762      2.00000
     63      -7.3633      2.00000
     64      -7.3449      2.00000
     65      -7.0978      2.00000
     66      -7.0915      2.00000
     67      -7.0758      2.00000
     68      -7.0479      2.00000
     69      -6.7524      2.00000
     70      -6.6888      2.00000
     71      -6.6777      2.00000
     72      -6.6447      2.00000
     73      -6.5746      2.00000
     74      -6.5546      2.00000
     75      -6.4766      2.00000
     76      -6.4296      2.00000
     77      -6.3223      2.00000
     78      -6.3093      2.00000
     79      -6.2451      2.00000
     80      -6.2017      2.00000
     81      -5.9886      2.00000
     82      -5.9267      2.00000
     83      -5.8110      2.00000
     84      -5.7786      2.00000
     85      -5.6413      2.00000
     86      -5.6085      2.00000
     87      -5.5738      2.00000
     88      -5.5396      2.00000
     89      -5.5033      2.00000
     90      -5.4850      2.00000
     91      -5.4170      2.00000
     92      -5.3654      2.00000
     93      -5.2237      2.00000
     94      -5.1641      2.00000
     95      -5.1191      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7385      2.00000
    101      -4.6967      2.00000
    102      -4.6693      2.00000
    103      -4.6252      2.00000
    104      -4.6129      2.00000
    105      -4.5835      2.00000
    106      -4.5138      2.00000
    107      -4.4626      2.00000
    108      -4.4261      2.00000
    109      -4.2660      2.00000
    110      -4.2482      2.00000
    111      -4.2408      2.00000
    112      -4.2166      2.00000
    113      -4.1152      2.00000
    114      -4.0408      2.00000
    115      -4.0113      2.00000
    116      -3.8817      2.00000
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    118      -3.1310      2.00000
    119      -2.9352      2.00000
    120      -2.8808      2.00000
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    122      -2.7640      2.00000
    123      -2.6223      2.00000
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    125      -2.4783      2.00000
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    127      -2.3660      2.00000
    128      -2.3338      2.00000
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    142      -1.8006      2.00000
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    146      -1.4483      2.00000
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    149      -1.2338      2.00000
    150      -1.1693      2.00000
    151      -1.1344      2.00000
    152      -1.1053      2.00000
    153      -0.9558      2.00080
    154      -0.8919      2.01198
    155      -0.8304      2.05781
    156      -0.7745      2.02706
    157       3.5953      0.00000
    158       3.6406      0.00000
    159       3.7017      0.00000
    160       3.7616      0.00000
    161       3.8254      0.00000
    162       3.8756      0.00000
    163       3.9049      0.00000
    164       3.9477      0.00000
    165       4.1306      0.00000
    166       4.2145      0.00000
    167       4.2620      0.00000
    168       4.3309      0.00000
    169       5.0678      0.00000
    170       5.4355      0.00000
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    172       5.7127      0.00000
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    175       6.0469      0.00000
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    177       6.3456      0.00000
    178       6.3969      0.00000
    179       6.4612      0.00000
    180       6.6044      0.00000
    181       7.0573      0.00000
    182       7.1062      0.00000
    183       7.2680      0.00000
    184       7.3403      0.00000
    185       7.6648      0.00000
    186       7.7634      0.00000
    187       7.8531      0.00000
    188       7.9533      0.00000
    189       8.0367      0.00000
    190       8.0694      0.00000
    191       8.1425      0.00000
    192       8.2214      0.00000
    193       8.3417      0.00000
    194       8.3693      0.00000
    195       8.4290      0.00000
    196       8.4796      0.00000
    197       8.6132      0.00000
    198       8.6652      0.00000
    199       8.8269      0.00000
    200       8.9441      0.00000
    201       9.0515      0.00000
    202       9.1142      0.00000
    203       9.1683      0.00000
    204       9.2751      0.00000
    205       9.3043      0.00000
    206       9.4123      0.00000
    207       9.5104      0.00000
    208       9.5723      0.00000
    209       9.6619      0.00000
    210       9.7462      0.00000
    211       9.8149      0.00000
    212       9.9006      0.00000
    213       9.9867      0.00000
    214      10.0344      0.00000
    215      10.1090      0.00000
    216      10.1509      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0048      2.00000
      3     -21.9829      2.00000
      4     -21.9604      2.00000
      5     -21.8562      2.00000
      6     -21.8538      2.00000
      7     -21.8361      2.00000
      8     -21.8295      2.00000
      9     -21.8070      2.00000
     10     -21.7997      2.00000
     11     -21.7816      2.00000
     12     -21.7716      2.00000
     13     -20.0388      2.00000
     14     -20.0341      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8037      2.00000
     18     -19.7602      2.00000
     19     -19.7129      2.00000
     20     -19.6908      2.00000
     21     -19.5783      2.00000
     22     -19.5606      2.00000
     23     -19.5501      2.00000
     24     -19.5419      2.00000
     25     -19.5152      2.00000
     26     -19.4888      2.00000
     27     -19.4731      2.00000
     28     -19.4718      2.00000
     29     -14.4674      2.00000
     30     -14.4662      2.00000
     31     -14.4636      2.00000
     32     -14.4625      2.00000
     33      -9.9209      2.00000
     34      -9.8910      2.00000
     35      -9.8392      2.00000
     36      -9.8101      2.00000
     37      -9.7213      2.00000
     38      -9.6572      2.00000
     39      -9.6441      2.00000
     40      -9.6184      2.00000
     41      -9.2418      2.00000
     42      -9.1836      2.00000
     43      -9.0589      2.00000
     44      -9.0262      2.00000
     45      -8.6122      2.00000
     46      -8.6030      2.00000
     47      -8.5885      2.00000
     48      -8.5782      2.00000
     49      -8.4782      2.00000
     50      -8.4178      2.00000
     51      -8.3001      2.00000
     52      -8.2590      2.00000
     53      -8.2433      2.00000
     54      -8.1908      2.00000
     55      -8.1111      2.00000
     56      -7.9650      2.00000
     57      -7.5916      2.00000
     58      -7.5273      2.00000
     59      -7.4519      2.00000
     60      -7.4188      2.00000
     61      -7.4183      2.00000
     62      -7.3911      2.00000
     63      -7.3872      2.00000
     64      -7.3549      2.00000
     65      -7.1430      2.00000
     66      -7.1300      2.00000
     67      -7.0806      2.00000
     68      -7.0577      2.00000
     69      -6.7841      2.00000
     70      -6.7306      2.00000
     71      -6.6842      2.00000
     72      -6.6362      2.00000
     73      -6.5888      2.00000
     74      -6.5631      2.00000
     75      -6.4223      2.00000
     76      -6.3954      2.00000
     77      -6.3060      2.00000
     78      -6.2467      2.00000
     79      -6.2126      2.00000
     80      -6.1387      2.00000
     81      -5.9828      2.00000
     82      -5.8487      2.00000
     83      -5.8425      2.00000
     84      -5.7270      2.00000
     85      -5.6904      2.00000
     86      -5.6157      2.00000
     87      -5.5828      2.00000
     88      -5.5571      2.00000
     89      -5.5084      2.00000
     90      -5.4913      2.00000
     91      -5.4290      2.00000
     92      -5.4174      2.00000
     93      -5.1949      2.00000
     94      -5.1611      2.00000
     95      -5.1483      2.00000
     96      -5.0745      2.00000
     97      -4.8651      2.00000
     98      -4.8112      2.00000
     99      -4.7857      2.00000
    100      -4.6899      2.00000
    101      -4.6794      2.00000
    102      -4.6265      2.00000
    103      -4.6241      2.00000
    104      -4.5687      2.00000
    105      -4.5651      2.00000
    106      -4.5116      2.00000
    107      -4.4949      2.00000
    108      -4.4375      2.00000
    109      -4.2507      2.00000
    110      -4.2288      2.00000
    111      -4.1595      2.00000
    112      -4.1435      2.00000
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    114      -4.0448      2.00000
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    116      -3.9784      2.00000
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    120      -3.1070      2.00000
    121      -2.6446      2.00000
    122      -2.6421      2.00000
    123      -2.5921      2.00000
    124      -2.5395      2.00000
    125      -2.4782      2.00000
    126      -2.4318      2.00000
    127      -2.3999      2.00000
    128      -2.3956      2.00000
    129      -2.3097      2.00000
    130      -2.2706      2.00000
    131      -2.2412      2.00000
    132      -2.2005      2.00000
    133      -2.1936      2.00000
    134      -2.1642      2.00000
    135      -2.1445      2.00000
    136      -2.1197      2.00000
    137      -2.0769      2.00000
    138      -2.0134      2.00000
    139      -1.9756      2.00000
    140      -1.8602      2.00000
    141      -1.8555      2.00000
    142      -1.7267      2.00000
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    144      -1.6593      2.00000
    145      -1.3646      2.00000
    146      -1.2942      2.00000
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    148      -1.2710      2.00000
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    150      -1.1798      2.00000
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    153      -0.9926      2.00011
    154      -0.9056      2.00727
    155      -0.8504      2.03961
    156      -0.8219      2.06452
    157       3.6023      0.00000
    158       3.6730      0.00000
    159       3.7484      0.00000
    160       3.8151      0.00000
    161       3.8478      0.00000
    162       3.8712      0.00000
    163       3.9509      0.00000
    164       3.9861      0.00000
    165       4.0918      0.00000
    166       4.1526      0.00000
    167       4.2195      0.00000
    168       4.3333      0.00000
    169       4.8231      0.00000
    170       5.2866      0.00000
    171       5.2946      0.00000
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    178       6.6039      0.00000
    179       6.7461      0.00000
    180       6.8547      0.00000
    181       6.9324      0.00000
    182       7.0517      0.00000
    183       7.1398      0.00000
    184       7.2966      0.00000
    185       7.4429      0.00000
    186       7.5843      0.00000
    187       7.6273      0.00000
    188       7.8732      0.00000
    189       7.9653      0.00000
    190       7.9952      0.00000
    191       8.1638      0.00000
    192       8.1991      0.00000
    193       8.3444      0.00000
    194       8.4216      0.00000
    195       8.4651      0.00000
    196       8.5288      0.00000
    197       8.6290      0.00000
    198       8.7019      0.00000
    199       8.7916      0.00000
    200       8.9027      0.00000
    201       9.0015      0.00000
    202       9.1241      0.00000
    203       9.1620      0.00000
    204       9.2236      0.00000
    205       9.2471      0.00000
    206       9.2977      0.00000
    207       9.3248      0.00000
    208       9.5389      0.00000
    209       9.6530      0.00000
    210       9.7185      0.00000
    211       9.9640      0.00000
    212      10.0213      0.00000
    213      10.0675      0.00000
    214      10.0993      0.00000
    215      10.1432      0.00000
    216      10.1600      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9525      2.00000
      5     -21.8782      2.00000
      6     -21.8760      2.00000
      7     -21.8426      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0316      2.00000
     17     -19.7782      2.00000
     18     -19.7493      2.00000
     19     -19.6999      2.00000
     20     -19.6827      2.00000
     21     -19.6025      2.00000
     22     -19.6015      2.00000
     23     -19.5471      2.00000
     24     -19.5451      2.00000
     25     -19.5061      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4638      2.00000
     29     -14.4661      2.00000
     30     -14.4653      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8353      2.00000
     34      -9.8055      2.00000
     35      -9.7559      2.00000
     36      -9.7153      2.00000
     37      -9.6407      2.00000
     38      -9.6270      2.00000
     39      -9.5858      2.00000
     40      -9.5602      2.00000
     41      -9.3877      2.00000
     42      -9.3012      2.00000
     43      -9.2662      2.00000
     44      -9.2226      2.00000
     45      -8.7179      2.00000
     46      -8.7063      2.00000
     47      -8.5850      2.00000
     48      -8.5762      2.00000
     49      -8.4116      2.00000
     50      -8.3606      2.00000
     51      -8.3026      2.00000
     52      -8.2769      2.00000
     53      -8.2110      2.00000
     54      -8.1351      2.00000
     55      -8.1134      2.00000
     56      -7.9868      2.00000
     57      -7.5390      2.00000
     58      -7.5195      2.00000
     59      -7.4929      2.00000
     60      -7.4699      2.00000
     61      -7.3990      2.00000
     62      -7.3758      2.00000
     63      -7.3632      2.00000
     64      -7.3448      2.00000
     65      -7.0977      2.00000
     66      -7.0907      2.00000
     67      -7.0773      2.00000
     68      -7.0475      2.00000
     69      -6.7525      2.00000
     70      -6.6886      2.00000
     71      -6.6778      2.00000
     72      -6.6447      2.00000
     73      -6.5743      2.00000
     74      -6.5548      2.00000
     75      -6.4766      2.00000
     76      -6.4298      2.00000
     77      -6.3224      2.00000
     78      -6.3091      2.00000
     79      -6.2452      2.00000
     80      -6.2017      2.00000
     81      -5.9885      2.00000
     82      -5.9267      2.00000
     83      -5.8110      2.00000
     84      -5.7790      2.00000
     85      -5.6411      2.00000
     86      -5.6085      2.00000
     87      -5.5737      2.00000
     88      -5.5397      2.00000
     89      -5.5036      2.00000
     90      -5.4848      2.00000
     91      -5.4169      2.00000
     92      -5.3654      2.00000
     93      -5.2238      2.00000
     94      -5.1641      2.00000
     95      -5.1190      2.00000
     96      -5.1046      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7762      2.00000
    100      -4.7384      2.00000
    101      -4.6967      2.00000
    102      -4.6693      2.00000
    103      -4.6253      2.00000
    104      -4.6129      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4627      2.00000
    108      -4.4261      2.00000
    109      -4.2659      2.00000
    110      -4.2483      2.00000
    111      -4.2408      2.00000
    112      -4.2165      2.00000
    113      -4.1151      2.00000
    114      -4.0409      2.00000
    115      -4.0112      2.00000
    116      -3.8819      2.00000
    117      -3.3344      2.00000
    118      -3.1310      2.00000
    119      -2.9352      2.00000
    120      -2.8809      2.00000
    121      -2.8042      2.00000
    122      -2.7640      2.00000
    123      -2.6224      2.00000
    124      -2.5355      2.00000
    125      -2.4781      2.00000
    126      -2.4231      2.00000
    127      -2.3660      2.00000
    128      -2.3336      2.00000
    129      -2.2977      2.00000
    130      -2.2732      2.00000
    131      -2.2433      2.00000
    132      -2.2124      2.00000
    133      -2.1745      2.00000
    134      -2.1129      2.00000
    135      -2.0783      2.00000
    136      -2.0486      2.00000
    137      -2.0133      2.00000
    138      -1.9912      2.00000
    139      -1.9609      2.00000
    140      -1.9286      2.00000
    141      -1.8613      2.00000
    142      -1.8007      2.00000
    143      -1.7556      2.00000
    144      -1.7391      2.00000
    145      -1.4827      2.00000
    146      -1.4484      2.00000
    147      -1.3480      2.00000
    148      -1.2885      2.00000
    149      -1.2336      2.00000
    150      -1.1694      2.00000
    151      -1.1341      2.00000
    152      -1.1053      2.00000
    153      -0.9556      2.00080
    154      -0.8919      2.01199
    155      -0.8304      2.05782
    156      -0.7745      2.02700
    157       3.5956      0.00000
    158       3.6405      0.00000
    159       3.7015      0.00000
    160       3.7617      0.00000
    161       3.8258      0.00000
    162       3.8753      0.00000
    163       3.9050      0.00000
    164       3.9476      0.00000
    165       4.1305      0.00000
    166       4.2147      0.00000
    167       4.2620      0.00000
    168       4.3308      0.00000
    169       5.0680      0.00000
    170       5.4354      0.00000
    171       5.5033      0.00000
    172       5.7119      0.00000
    173       5.8474      0.00000
    174       5.9917      0.00000
    175       6.0468      0.00000
    176       6.1663      0.00000
    177       6.3457      0.00000
    178       6.3968      0.00000
    179       6.4613      0.00000
    180       6.6042      0.00000
    181       7.0564      0.00000
    182       7.1063      0.00000
    183       7.2687      0.00000
    184       7.3403      0.00000
    185       7.6651      0.00000
    186       7.7633      0.00000
    187       7.8534      0.00000
    188       7.9517      0.00000
    189       8.0376      0.00000
    190       8.0702      0.00000
    191       8.1417      0.00000
    192       8.2213      0.00000
    193       8.3417      0.00000
    194       8.3695      0.00000
    195       8.4291      0.00000
    196       8.4792      0.00000
    197       8.6130      0.00000
    198       8.6656      0.00000
    199       8.8267      0.00000
    200       8.9439      0.00000
    201       9.0519      0.00000
    202       9.1141      0.00000
    203       9.1679      0.00000
    204       9.2755      0.00000
    205       9.3039      0.00000
    206       9.4126      0.00000
    207       9.5104      0.00000
    208       9.5729      0.00000
    209       9.6624      0.00000
    210       9.7461      0.00000
    211       9.8150      0.00000
    212       9.8995      0.00000
    213       9.9866      0.00000
    214      10.0333      0.00000
    215      10.1087      0.00000
    216      10.1533      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0118      2.00000
      3     -21.9327      2.00000
      4     -21.9312      2.00000
      5     -21.9005      2.00000
      6     -21.8937      2.00000
      7     -21.8296      2.00000
      8     -21.8238      2.00000
      9     -21.8068      2.00000
     10     -21.7992      2.00000
     11     -21.7889      2.00000
     12     -21.7740      2.00000
     13     -20.0365      2.00000
     14     -20.0329      2.00000
     15     -20.0319      2.00000
     16     -20.0316      2.00000
     17     -19.8131      2.00000
     18     -19.7782      2.00000
     19     -19.6554      2.00000
     20     -19.6463      2.00000
     21     -19.6374      2.00000
     22     -19.6327      2.00000
     23     -19.5344      2.00000
     24     -19.5310      2.00000
     25     -19.4987      2.00000
     26     -19.4780      2.00000
     27     -19.4730      2.00000
     28     -19.4711      2.00000
     29     -14.4672      2.00000
     30     -14.4665      2.00000
     31     -14.4632      2.00000
     32     -14.4626      2.00000
     33      -9.8452      2.00000
     34      -9.7945      2.00000
     35      -9.7744      2.00000
     36      -9.7059      2.00000
     37      -9.6765      2.00000
     38      -9.6388      2.00000
     39      -9.5742      2.00000
     40      -9.5274      2.00000
     41      -9.4239      2.00000
     42      -9.2939      2.00000
     43      -9.2476      2.00000
     44      -9.2053      2.00000
     45      -8.7074      2.00000
     46      -8.6969      2.00000
     47      -8.5784      2.00000
     48      -8.5749      2.00000
     49      -8.4453      2.00000
     50      -8.4294      2.00000
     51      -8.2642      2.00000
     52      -8.2584      2.00000
     53      -8.2120      2.00000
     54      -8.1842      2.00000
     55      -8.0541      2.00000
     56      -7.9383      2.00000
     57      -7.5541      2.00000
     58      -7.5184      2.00000
     59      -7.4889      2.00000
     60      -7.4622      2.00000
     61      -7.4233      2.00000
     62      -7.3795      2.00000
     63      -7.3590      2.00000
     64      -7.3424      2.00000
     65      -7.1021      2.00000
     66      -7.0999      2.00000
     67      -7.0731      2.00000
     68      -7.0382      2.00000
     69      -6.7313      2.00000
     70      -6.6752      2.00000
     71      -6.6706      2.00000
     72      -6.6219      2.00000
     73      -6.5953      2.00000
     74      -6.5837      2.00000
     75      -6.4891      2.00000
     76      -6.4871      2.00000
     77      -6.3050      2.00000
     78      -6.3006      2.00000
     79      -6.2250      2.00000
     80      -6.2184      2.00000
     81      -6.0023      2.00000
     82      -5.9204      2.00000
     83      -5.7786      2.00000
     84      -5.7512      2.00000
     85      -5.6540      2.00000
     86      -5.5925      2.00000
     87      -5.5794      2.00000
     88      -5.5471      2.00000
     89      -5.5110      2.00000
     90      -5.4610      2.00000
     91      -5.4116      2.00000
     92      -5.3730      2.00000
     93      -5.2124      2.00000
     94      -5.1965      2.00000
     95      -5.0996      2.00000
     96      -5.0973      2.00000
     97      -4.8521      2.00000
     98      -4.8306      2.00000
     99      -4.7711      2.00000
    100      -4.7234      2.00000
    101      -4.6762      2.00000
    102      -4.6628      2.00000
    103      -4.6123      2.00000
    104      -4.5613      2.00000
    105      -4.5481      2.00000
    106      -4.5124      2.00000
    107      -4.4852      2.00000
    108      -4.4492      2.00000
    109      -4.2617      2.00000
    110      -4.2407      2.00000
    111      -4.2061      2.00000
    112      -4.2027      2.00000
    113      -4.1597      2.00000
    114      -4.0605      2.00000
    115      -4.0584      2.00000
    116      -4.0022      2.00000
    117      -3.4908      2.00000
    118      -3.2127      2.00000
    119      -3.0638      2.00000
    120      -2.9917      2.00000
    121      -2.6184      2.00000
    122      -2.6127      2.00000
    123      -2.5435      2.00000
    124      -2.5337      2.00000
    125      -2.4466      2.00000
    126      -2.4230      2.00000
    127      -2.4092      2.00000
    128      -2.3029      2.00000
    129      -2.3020      2.00000
    130      -2.2637      2.00000
    131      -2.2497      2.00000
    132      -2.1938      2.00000
    133      -2.1837      2.00000
    134      -2.1646      2.00000
    135      -2.1170      2.00000
    136      -2.1050      2.00000
    137      -2.0173      2.00000
    138      -2.0167      2.00000
    139      -1.9464      2.00000
    140      -1.9213      2.00000
    141      -1.8361      2.00000
    142      -1.8178      2.00000
    143      -1.7749      2.00000
    144      -1.7223      2.00000
    145      -1.4767      2.00000
    146      -1.4476      2.00000
    147      -1.2751      2.00000
    148      -1.2675      2.00000
    149      -1.1786      2.00000
    150      -1.1454      2.00000
    151      -1.0647      2.00000
    152      -1.0283      2.00001
    153      -1.0068      2.00005
    154      -0.8852      2.01499
    155      -0.8639      2.02835
    156      -0.8229      2.06380
    157       3.5483      0.00000
    158       3.5730      0.00000
    159       3.7210      0.00000
    160       3.7604      0.00000
    161       3.8018      0.00000
    162       3.8600      0.00000
    163       3.9230      0.00000
    164       3.9592      0.00000
    165       4.1964      0.00000
    166       4.2070      0.00000
    167       4.2894      0.00000
    168       4.3672      0.00000
    169       4.9105      0.00000
    170       5.3495      0.00000
    171       5.5836      0.00000
    172       5.7687      0.00000
    173       6.0291      0.00000
    174       6.1442      0.00000
    175       6.1577      0.00000
    176       6.3179      0.00000
    177       6.3361      0.00000
    178       6.4102      0.00000
    179       6.5731      0.00000
    180       6.7102      0.00000
    181       6.9489      0.00000
    182       6.9770      0.00000
    183       7.1240      0.00000
    184       7.1966      0.00000
    185       7.6625      0.00000
    186       7.6809      0.00000
    187       7.8119      0.00000
    188       7.9217      0.00000
    189       7.9345      0.00000
    190       8.0565      0.00000
    191       8.0916      0.00000
    192       8.1279      0.00000
    193       8.2230      0.00000
    194       8.2404      0.00000
    195       8.3942      0.00000
    196       8.5072      0.00000
    197       8.5412      0.00000
    198       8.6679      0.00000
    199       8.8129      0.00000
    200       8.8987      0.00000
    201       8.9021      0.00000
    202       9.0840      0.00000
    203       9.1811      0.00000
    204       9.2045      0.00000
    205       9.2538      0.00000
    206       9.4724      0.00000
    207       9.5550      0.00000
    208       9.6831      0.00000
    209       9.7509      0.00000
    210       9.8045      0.00000
    211       9.8850      0.00000
    212       9.9219      0.00000
    213       9.9911      0.00000
    214      10.0898      0.00000
    215      10.1249      0.00000
    216      10.2173      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9525      2.00000
      5     -21.8781      2.00000
      6     -21.8761      2.00000
      7     -21.8426      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7758      2.00000
     13     -20.0353      2.00000
     14     -20.0333      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.7782      2.00000
     18     -19.7493      2.00000
     19     -19.6999      2.00000
     20     -19.6827      2.00000
     21     -19.6025      2.00000
     22     -19.6014      2.00000
     23     -19.5472      2.00000
     24     -19.5450      2.00000
     25     -19.5060      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4638      2.00000
     29     -14.4661      2.00000
     30     -14.4653      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8354      2.00000
     34      -9.8054      2.00000
     35      -9.7559      2.00000
     36      -9.7156      2.00000
     37      -9.6396      2.00000
     38      -9.6272      2.00000
     39      -9.5864      2.00000
     40      -9.5605      2.00000
     41      -9.3864      2.00000
     42      -9.3026      2.00000
     43      -9.2670      2.00000
     44      -9.2214      2.00000
     45      -8.7180      2.00000
     46      -8.7063      2.00000
     47      -8.5849      2.00000
     48      -8.5762      2.00000
     49      -8.4120      2.00000
     50      -8.3598      2.00000
     51      -8.3025      2.00000
     52      -8.2772      2.00000
     53      -8.2109      2.00000
     54      -8.1354      2.00000
     55      -8.1134      2.00000
     56      -7.9868      2.00000
     57      -7.5388      2.00000
     58      -7.5195      2.00000
     59      -7.4928      2.00000
     60      -7.4699      2.00000
     61      -7.3989      2.00000
     62      -7.3760      2.00000
     63      -7.3632      2.00000
     64      -7.3450      2.00000
     65      -7.0983      2.00000
     66      -7.0909      2.00000
     67      -7.0759      2.00000
     68      -7.0480      2.00000
     69      -6.7523      2.00000
     70      -6.6887      2.00000
     71      -6.6777      2.00000
     72      -6.6448      2.00000
     73      -6.5743      2.00000
     74      -6.5549      2.00000
     75      -6.4767      2.00000
     76      -6.4296      2.00000
     77      -6.3224      2.00000
     78      -6.3090      2.00000
     79      -6.2451      2.00000
     80      -6.2019      2.00000
     81      -5.9888      2.00000
     82      -5.9266      2.00000
     83      -5.8112      2.00000
     84      -5.7786      2.00000
     85      -5.6411      2.00000
     86      -5.6083      2.00000
     87      -5.5740      2.00000
     88      -5.5396      2.00000
     89      -5.5032      2.00000
     90      -5.4852      2.00000
     91      -5.4171      2.00000
     92      -5.3654      2.00000
     93      -5.2237      2.00000
     94      -5.1642      2.00000
     95      -5.1188      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7761      2.00000
    100      -4.7384      2.00000
    101      -4.6967      2.00000
    102      -4.6694      2.00000
    103      -4.6253      2.00000
    104      -4.6129      2.00000
    105      -4.5835      2.00000
    106      -4.5139      2.00000
    107      -4.4627      2.00000
    108      -4.4262      2.00000
    109      -4.2659      2.00000
    110      -4.2482      2.00000
    111      -4.2408      2.00000
    112      -4.2166      2.00000
    113      -4.1151      2.00000
    114      -4.0409      2.00000
    115      -4.0112      2.00000
    116      -3.8819      2.00000
    117      -3.3344      2.00000
    118      -3.1310      2.00000
    119      -2.9353      2.00000
    120      -2.8809      2.00000
    121      -2.8042      2.00000
    122      -2.7639      2.00000
    123      -2.6222      2.00000
    124      -2.5358      2.00000
    125      -2.4782      2.00000
    126      -2.4231      2.00000
    127      -2.3659      2.00000
    128      -2.3338      2.00000
    129      -2.2976      2.00000
    130      -2.2731      2.00000
    131      -2.2434      2.00000
    132      -2.2123      2.00000
    133      -2.1746      2.00000
    134      -2.1129      2.00000
    135      -2.0782      2.00000
    136      -2.0485      2.00000
    137      -2.0133      2.00000
    138      -1.9910      2.00000
    139      -1.9610      2.00000
    140      -1.9285      2.00000
    141      -1.8616      2.00000
    142      -1.8009      2.00000
    143      -1.7549      2.00000
    144      -1.7397      2.00000
    145      -1.4827      2.00000
    146      -1.4482      2.00000
    147      -1.3483      2.00000
    148      -1.2884      2.00000
    149      -1.2337      2.00000
    150      -1.1691      2.00000
    151      -1.1342      2.00000
    152      -1.1053      2.00000
    153      -0.9558      2.00080
    154      -0.8919      2.01197
    155      -0.8303      2.05788
    156      -0.7745      2.02705
    157       3.5955      0.00000
    158       3.6405      0.00000
    159       3.7014      0.00000
    160       3.7619      0.00000
    161       3.8259      0.00000
    162       3.8754      0.00000
    163       3.9046      0.00000
    164       3.9477      0.00000
    165       4.1304      0.00000
    166       4.2146      0.00000
    167       4.2622      0.00000
    168       4.3308      0.00000
    169       5.0679      0.00000
    170       5.4354      0.00000
    171       5.5035      0.00000
    172       5.7118      0.00000
    173       5.8474      0.00000
    174       5.9912      0.00000
    175       6.0468      0.00000
    176       6.1663      0.00000
    177       6.3460      0.00000
    178       6.3974      0.00000
    179       6.4610      0.00000
    180       6.6041      0.00000
    181       7.0562      0.00000
    182       7.1072      0.00000
    183       7.2681      0.00000
    184       7.3402      0.00000
    185       7.6647      0.00000
    186       7.7635      0.00000
    187       7.8541      0.00000
    188       7.9514      0.00000
    189       8.0366      0.00000
    190       8.0700      0.00000
    191       8.1406      0.00000
    192       8.2230      0.00000
    193       8.3417      0.00000
    194       8.3700      0.00000
    195       8.4286      0.00000
    196       8.4800      0.00000
    197       8.6133      0.00000
    198       8.6654      0.00000
    199       8.8269      0.00000
    200       8.9433      0.00000
    201       9.0521      0.00000
    202       9.1142      0.00000
    203       9.1679      0.00000
    204       9.2750      0.00000
    205       9.3041      0.00000
    206       9.4124      0.00000
    207       9.5107      0.00000
    208       9.5722      0.00000
    209       9.6619      0.00000
    210       9.7467      0.00000
    211       9.8148      0.00000
    212       9.9007      0.00000
    213       9.9880      0.00000
    214      10.0336      0.00000
    215      10.1088      0.00000
    216      10.1511      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9526      2.00000
      5     -21.8782      2.00000
      6     -21.8760      2.00000
      7     -21.8427      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7853      2.00000
     12     -21.7758      2.00000
     13     -20.0353      2.00000
     14     -20.0333      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.7782      2.00000
     18     -19.7494      2.00000
     19     -19.6999      2.00000
     20     -19.6827      2.00000
     21     -19.6025      2.00000
     22     -19.6014      2.00000
     23     -19.5472      2.00000
     24     -19.5450      2.00000
     25     -19.5061      2.00000
     26     -19.5007      2.00000
     27     -19.4686      2.00000
     28     -19.4640      2.00000
     29     -14.4661      2.00000
     30     -14.4653      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8354      2.00000
     34      -9.8053      2.00000
     35      -9.7558      2.00000
     36      -9.7155      2.00000
     37      -9.6403      2.00000
     38      -9.6268      2.00000
     39      -9.5865      2.00000
     40      -9.5602      2.00000
     41      -9.3866      2.00000
     42      -9.3008      2.00000
     43      -9.2690      2.00000
     44      -9.2212      2.00000
     45      -8.7178      2.00000
     46      -8.7065      2.00000
     47      -8.5845      2.00000
     48      -8.5767      2.00000
     49      -8.4114      2.00000
     50      -8.3598      2.00000
     51      -8.3026      2.00000
     52      -8.2771      2.00000
     53      -8.2107      2.00000
     54      -8.1353      2.00000
     55      -8.1136      2.00000
     56      -7.9874      2.00000
     57      -7.5387      2.00000
     58      -7.5193      2.00000
     59      -7.4931      2.00000
     60      -7.4699      2.00000
     61      -7.3988      2.00000
     62      -7.3759      2.00000
     63      -7.3635      2.00000
     64      -7.3449      2.00000
     65      -7.0979      2.00000
     66      -7.0910      2.00000
     67      -7.0761      2.00000
     68      -7.0482      2.00000
     69      -6.7523      2.00000
     70      -6.6888      2.00000
     71      -6.6777      2.00000
     72      -6.6449      2.00000
     73      -6.5744      2.00000
     74      -6.5546      2.00000
     75      -6.4766      2.00000
     76      -6.4299      2.00000
     77      -6.3224      2.00000
     78      -6.3089      2.00000
     79      -6.2450      2.00000
     80      -6.2018      2.00000
     81      -5.9886      2.00000
     82      -5.9266      2.00000
     83      -5.8114      2.00000
     84      -5.7785      2.00000
     85      -5.6411      2.00000
     86      -5.6084      2.00000
     87      -5.5739      2.00000
     88      -5.5396      2.00000
     89      -5.5036      2.00000
     90      -5.4849      2.00000
     91      -5.4170      2.00000
     92      -5.3654      2.00000
     93      -5.2238      2.00000
     94      -5.1641      2.00000
     95      -5.1189      2.00000
     96      -5.1046      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7386      2.00000
    101      -4.6967      2.00000
    102      -4.6693      2.00000
    103      -4.6252      2.00000
    104      -4.6129      2.00000
    105      -4.5834      2.00000
    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4261      2.00000
    109      -4.2659      2.00000
    110      -4.2483      2.00000
    111      -4.2409      2.00000
    112      -4.2165      2.00000
    113      -4.1152      2.00000
    114      -4.0409      2.00000
    115      -4.0112      2.00000
    116      -3.8817      2.00000
    117      -3.3344      2.00000
    118      -3.1309      2.00000
    119      -2.9352      2.00000
    120      -2.8808      2.00000
    121      -2.8042      2.00000
    122      -2.7640      2.00000
    123      -2.6223      2.00000
    124      -2.5357      2.00000
    125      -2.4784      2.00000
    126      -2.4231      2.00000
    127      -2.3659      2.00000
    128      -2.3337      2.00000
    129      -2.2976      2.00000
    130      -2.2732      2.00000
    131      -2.2433      2.00000
    132      -2.2123      2.00000
    133      -2.1745      2.00000
    134      -2.1129      2.00000
    135      -2.0782      2.00000
    136      -2.0493      2.00000
    137      -2.0132      2.00000
    138      -1.9911      2.00000
    139      -1.9610      2.00000
    140      -1.9287      2.00000
    141      -1.8618      2.00000
    142      -1.8006      2.00000
    143      -1.7551      2.00000
    144      -1.7389      2.00000
    145      -1.4827      2.00000
    146      -1.4484      2.00000
    147      -1.3477      2.00000
    148      -1.2883      2.00000
    149      -1.2341      2.00000
    150      -1.1692      2.00000
    151      -1.1341      2.00000
    152      -1.1053      2.00000
    153      -0.9557      2.00080
    154      -0.8919      2.01196
    155      -0.8305      2.05773
    156      -0.7745      2.02705
    157       3.5952      0.00000
    158       3.6407      0.00000
    159       3.7018      0.00000
    160       3.7618      0.00000
    161       3.8254      0.00000
    162       3.8755      0.00000
    163       3.9050      0.00000
    164       3.9475      0.00000
    165       4.1302      0.00000
    166       4.2149      0.00000
    167       4.2621      0.00000
    168       4.3308      0.00000
    169       5.0677      0.00000
    170       5.4354      0.00000
    171       5.5032      0.00000
    172       5.7128      0.00000
    173       5.8472      0.00000
    174       5.9909      0.00000
    175       6.0475      0.00000
    176       6.1662      0.00000
    177       6.3455      0.00000
    178       6.3970      0.00000
    179       6.4614      0.00000
    180       6.6039      0.00000
    181       7.0560      0.00000
    182       7.1071      0.00000
    183       7.2684      0.00000
    184       7.3401      0.00000
    185       7.6649      0.00000
    186       7.7638      0.00000
    187       7.8542      0.00000
    188       7.9515      0.00000
    189       8.0376      0.00000
    190       8.0694      0.00000
    191       8.1410      0.00000
    192       8.2211      0.00000
    193       8.3414      0.00000
    194       8.3695      0.00000
    195       8.4306      0.00000
    196       8.4797      0.00000
    197       8.6134      0.00000
    198       8.6655      0.00000
    199       8.8267      0.00000
    200       8.9435      0.00000
    201       9.0518      0.00000
    202       9.1141      0.00000
    203       9.1681      0.00000
    204       9.2754      0.00000
    205       9.3039      0.00000
    206       9.4122      0.00000
    207       9.5105      0.00000
    208       9.5723      0.00000
    209       9.6620      0.00000
    210       9.7462      0.00000
    211       9.8150      0.00000
    212       9.8998      0.00000
    213       9.9870      0.00000
    214      10.0331      0.00000
    215      10.1086      0.00000
    216      10.1510      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.624   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.624   0.022   0.094 -14.097  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.906
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.466   0.164   0.184   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.023  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.184  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.875   1.708   0.000   2.583
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.632   0.045   0.000   0.677
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.947 131.267  39.663 249.877

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.53: real time    7.53
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.61824 -2965.07782 -3819.30266    -0.28725    -0.04744     0.16542
  Hartree  3196.60816  3661.09863  3274.97116    -0.08285    -0.05074     0.12139
  E(xc)   -1437.41022 -1435.01151 -1436.88814    -0.00048    -0.00049     0.00073
  Local   -3195.38989 -4500.12050 -3309.14104     0.33308     0.13374    -0.31627
  n-local  -948.39683  -979.45030  -965.27289     0.00953     0.00163    -0.00167
  augment   313.69578   319.30098   317.85886    -0.00263    -0.00133     0.00136
  Kinetic  5261.25511  5254.31579  5293.39621    -0.01479     0.00917    -0.00810
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.93763     0.24900     0.81525    -0.04539     0.04454    -0.03713
  in kB       1.96592     0.52207     1.70932    -0.09518     0.09338    -0.07785
  external pressure =        1.40 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.911E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.153E-02 -.367E-02 -.123E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.260E-03 0.200E-03 0.565E-04
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.190E-03 -.307E-03 0.143E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.292E-03 -.153E-03 -.812E-04
   0.835E+02 -.987E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.746E+01 -.117E+02   0.161E-02 -.799E-03 -.783E-04
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.370E-03 -.165E-03 0.246E-04
   0.833E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.144E-02 0.554E-04 0.173E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.159E-03 0.131E-03 -.664E-04
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.251E-03 -.582E-03 0.705E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.550E-04 -.508E-03 -.711E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.320E-03 0.499E-03 0.245E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.172E-03 0.780E-04 -.475E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.220E-03 -.877E-04 0.910E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.499E-03 0.154E-04 -.734E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.587E-03 -.712E-03 0.325E-03
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.785E-04 -.227E-03 -.426E-03
   -.820E+02 -.160E+03 -.483E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.176E-03 -.198E-03 -.713E-03
   0.820E+02 0.160E+03 -.486E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.745E-04 -.193E-03 0.359E-03
   -.819E+02 0.160E+03 -.483E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.504E-04 0.710E-03 -.646E-03
   0.820E+02 -.160E+03 -.485E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.203E-03 0.305E-03 0.404E-03
   0.995E+01 -.161E+03 0.413E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.339E+02   -.509E-05 0.357E-03 -.791E-03
   -.992E+01 0.161E+03 0.412E+01   0.197E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   0.180E-03 0.503E-04 0.148E-02
   0.996E+01 0.161E+03 0.413E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   -.554E-04 0.661E-04 -.646E-03
   -.997E+01 -.161E+03 0.414E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   -.181E-03 0.102E-03 0.105E-02
   -.585E+02 0.808E+02 0.412E+02   0.629E+02 -.858E+02 -.451E+02   -.441E+01 0.495E+01 0.397E+01   0.200E-02 -.117E-02 0.469E-04
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.474E-04 0.211E-03 -.184E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.494E+01 0.395E+01   -.412E-03 -.210E-03 0.272E-03
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   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.969E-04 0.102E-03 0.226E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.224E-03 -.595E-04 -.629E-04
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   0.271E+02 -.110E+03 -.469E+01   -.274E+02 0.118E+03 0.454E+01   0.290E+00 -.777E+01 0.151E+00   0.389E-04 -.101E-03 0.587E-03
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.289E+00 -.777E+01 0.151E+00   0.116E-04 0.258E-03 -.458E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   -.131E-03 0.822E-04 0.426E-03
   -.329E+02 0.364E+02 0.223E+02   0.362E+02 -.402E+02 -.253E+02   -.320E+01 0.377E+01 0.292E+01   -.141E-03 0.430E-03 0.496E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.654E-07 0.330E-04 -.780E-04
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   -.566E-04 -.259E-04 0.436E-04
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.126E-04 -.674E-05 -.371E-04
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.647E-04 0.501E-04 -.488E-05
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.967E-05 -.244E-04 0.101E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.501E-04 0.948E-04 0.637E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.369E-04 0.240E-04 0.138E-04
   -.709E+01 0.548E+02 -.745E+00   0.741E+01 -.604E+02 0.648E+00   -.312E+00 0.569E+01 0.946E-01   -.296E-04 -.110E-03 -.220E-03
   0.709E+01 -.548E+02 -.745E+00   -.740E+01 0.604E+02 0.647E+00   0.312E+00 -.569E+01 0.946E-01   0.725E-05 -.306E-04 0.140E-03
   -.709E+01 -.548E+02 -.745E+00   0.740E+01 0.604E+02 0.648E+00   -.312E+00 -.569E+01 0.946E-01   0.293E-04 0.309E-04 -.183E-03
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   -.244E-04 -.152E-04 0.134E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.200E-04 -.103E-04 -.482E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.982E-05 -.192E-04 0.801E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.213E-04 0.104E-03 -.709E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.176E-04 0.855E-04 0.384E-04
   0.361E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   0.466E-06 -.107E-03 -.579E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.121E-04 -.239E-04 0.830E-04
   0.360E+01 -.243E+02 0.305E+02   -.287E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.104E-03 0.116E-03 -.162E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.352E+02   0.728E+00 0.464E+01 0.479E+01   0.311E-04 0.607E-05 0.304E-04
   -.389E+02 0.800E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.168E-04 -.345E-04 -.124E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.349E-04 -.235E-04 0.130E-03
   -.389E+02 -.800E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.621E-04 0.149E-04 -.172E-03
   0.389E+02 0.794E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.930E-05 0.689E-05 0.932E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.300E-04 0.535E-04 -.741E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.281E-04 -.277E-04 0.108E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.345E-04 0.830E-04 -.142E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.388E-04 0.105E-03 0.180E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.310E-04 -.455E-04 -.976E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.244E-04 -.121E-05 0.854E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.895E-05 -.383E-04 -.214E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.386E-04 -.255E-04 0.145E-03
   -.511E+02 0.343E+00 0.463E+02   0.560E+02 0.118E+00 -.493E+02   -.495E+01 -.466E+00 0.294E+01   0.133E-05 -.267E-03 -.527E-03
   0.511E+02 -.345E+00 0.463E+02   -.560E+02 -.115E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.623E-04 -.752E-04 0.497E-03
   -.511E+02 -.339E+00 0.463E+02   0.561E+02 -.122E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   -.195E-03 0.381E-03 -.666E-03
   0.511E+02 0.334E+00 0.463E+02   -.561E+02 0.127E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.123E-03 0.124E-03 0.253E-03
   0.140E+03 0.201E+02 0.404E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.818E-04 -.133E-03 -.627E-03
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.683E-04 -.894E-04 0.448E-03
   0.140E+03 -.201E+02 0.402E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.784E-04 0.320E-03 -.862E-03
   -.140E+03 0.201E+02 0.403E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.219E-03 0.132E-03 0.508E-03
   -.310E+02 0.555E+01 -.106E+01   0.304E+02 -.569E+01 0.937E+00   0.643E+00 0.145E+00 0.115E+00   -.736E-03 -.186E-02 0.112E-02
   0.310E+02 -.555E+01 -.113E+01   -.304E+02 0.569E+01 0.101E+01   -.642E+00 -.145E+00 0.115E+00   -.701E-04 -.355E-03 -.423E-03
   -.310E+02 -.555E+01 -.106E+01   0.303E+02 0.569E+01 0.938E+00   0.641E+00 -.146E+00 0.115E+00   -.110E-02 0.110E-02 0.143E-02
   0.310E+02 0.555E+01 -.113E+01   -.304E+02 -.569E+01 0.101E+01   -.642E+00 0.145E+00 0.115E+00   -.480E-03 0.127E-03 -.544E-03
 -----------------------------------------------------------------------------------------------
   0.843E-01 -.848E-01 -.869E+02   -.259E-12 -.160E-12 0.817E-13   -.843E-01 0.912E-01 0.868E+02   -.276E-04 -.609E-02 0.161E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.012250      0.011923     -0.005721
      5.85174      4.41008      7.77832         0.008317     -0.000659      0.002916
      7.23227      0.58482      2.05292        -0.008585     -0.000204      0.002593
      1.49040      7.06570      7.77832         0.008312      0.000672      0.002262
      1.17849      1.78907      2.03720        -0.012618      0.012211     -0.005256
      7.54419      5.86146      7.76259         0.001944     -0.006393      0.002772
      5.53982      2.03619      2.03720        -0.002415     -0.006674      0.003153
      3.18285      5.61433      7.76259         0.002071      0.006383      0.001763
      3.88750      5.58035      0.47905        -0.001766      0.001153     -0.001544
      4.83517      2.07017      6.20445         0.001217     -0.001212     -0.001049
      8.24884      5.89543      0.47905        -0.001370     -0.001325     -0.000779
      0.47384      1.75509      6.20445         0.001768      0.001235     -0.001749
      2.19921      7.04183      0.44383         0.003429      0.000817     -0.000670
      6.52346      0.60869      6.16923        -0.002981      0.000299     -0.000738
      6.56055      4.43396      0.44383         0.003120      0.000457     -0.000368
      2.16213      3.21657      6.16923        -0.002972     -0.000295     -0.001423
      4.95944      4.93485      3.06032         0.001865     -0.004432     -0.005368
      3.76324      2.71567      8.78572        -0.001982      0.004549     -0.006561
      0.59810      6.54093      3.06032         0.002021      0.004420     -0.005741
      8.12457      1.10959      8.78572        -0.001916     -0.004548     -0.006057
      4.40000      4.87738      5.22096        -0.000162     -0.006345      0.002204
      4.32268      2.77314     10.94636        -0.000514      0.005976      0.002803
      0.03866      6.59841      5.22096        -0.000050      0.006390      0.002941
      8.68401      1.05212     10.94636         0.000139     -0.006299      0.001647
      2.37244      2.12406      1.73943        -0.030677      0.036484      0.071681
      6.35023      5.52646      7.46483        -0.014514      0.016138     -0.013715
      6.73378      1.70120      1.73943         0.015095      0.016007     -0.013922
      1.98889      5.94933      7.46483        -0.014515     -0.016191     -0.013999
      2.81168      6.04831      0.95156        -0.005606     -0.007047      0.013605
      5.91099      1.60222      6.67695         0.005410      0.007427      0.013031
      7.17302      5.42748      0.95156        -0.005348      0.007150      0.013056
      1.54966      2.22304      6.67695         0.005385     -0.007454      0.013247
      4.70718      4.30298      4.13649        -0.000761      0.014730      0.005066
      4.01549      3.34754      9.86189         0.000836     -0.014566      0.005588
      0.34584      7.17281      4.13649        -0.000834     -0.014769      0.005191
      8.37683      0.47772      9.86189         0.000786      0.014534      0.005225
      2.98832      1.39735      1.17817         0.059123     -0.068707     -0.071549
      5.73435      6.25318      6.89606         0.000977     -0.002200      0.001081
      7.34966      2.42791      1.17067        -0.001011     -0.002250      0.001180
      1.37301      5.22261      6.89606         0.000978      0.002198      0.001051
      2.37727      5.57205      1.85315         0.000394      0.001006     -0.000655
      6.34540      2.07847      7.57855        -0.000300     -0.001141     -0.000522
      6.73861      5.90374      1.85315         0.000310     -0.001148     -0.000537
      1.98406      1.74679      7.57855        -0.000279      0.001141     -0.000538
      4.76269      3.19589      4.11436        -0.000187      0.000923     -0.001249
      3.95998      4.45464      9.83976         0.000208     -0.000966     -0.001279
      0.40136      0.62937      4.11436        -0.000212     -0.000943     -0.001206
      8.32132      7.02115      9.83976         0.000179      0.000966     -0.001247
      0.71609      4.85159      3.46300        -0.000714      0.002317      0.001266
      8.00658      2.79893      9.18840         0.000744     -0.002429      0.001392
      5.07743      6.62420      3.46300        -0.000720     -0.002543      0.001387
      3.64524      1.02633      9.18840         0.000737      0.002369      0.001490
      0.74117      3.15247      3.13074        -0.003025      0.007740      0.006983
      7.98150      4.49805      8.85614         0.002820     -0.007548      0.007838
      5.10251      0.67279      3.13074        -0.002511     -0.007565      0.008032
      3.62016      6.97773      8.85614         0.002859      0.007640      0.007889
      1.38574      3.72703      4.60455        -0.002777      0.002793     -0.006823
      7.33694      3.92350     10.32994         0.002720     -0.002698     -0.006950
      5.74708      0.09823      4.60455        -0.002630     -0.002634     -0.006877
      2.97560      7.55229     10.32994         0.002771      0.002897     -0.006653
      7.95018      4.68042      4.99747         0.003609     -0.003870     -0.001607
      0.77249      2.97011     10.72287        -0.003705      0.003881     -0.001576
      3.58884      6.79537      4.99747         0.003588      0.003777     -0.001583
      5.13383      0.85515     10.72287        -0.003786     -0.003876     -0.001604
      8.13240      3.03149      5.17369        -0.000645      0.006792     -0.003870
      0.59027      4.61903     10.89909         0.000675     -0.006801     -0.003833
      3.77106      0.79377      5.17369        -0.000622     -0.006718     -0.003793
      4.95161      6.85675     10.89909         0.000595      0.006835     -0.003917
      0.63090      3.88174      3.88237         0.009479     -0.005475     -0.001095
      8.09177      3.76879      9.60776        -0.009179      0.005312     -0.001351
      4.99224      7.59405      3.88237         0.009194      0.005281     -0.001483
      3.73043      0.05648      9.60776        -0.009392     -0.005378     -0.001107
      8.04581      3.79255      4.47702        -0.010556     -0.004172      0.003338
      0.67686      3.85797     10.20242         0.010446      0.004170      0.003552
      3.68447      0.03271      4.47702        -0.010522      0.004177      0.003548
      5.03820      7.61781     10.20242         0.010727     -0.004167      0.003107
      4.72373      3.82033      1.26521         0.000244      0.000974     -0.001729
      3.99894      3.83020      6.99060        -0.000560     -0.000631     -0.001425
      0.36239      0.00493      1.26521         0.000661     -0.000504     -0.001563
      8.36028      7.64559      6.99060        -0.000587      0.000633     -0.001597
 -----------------------------------------------------------------------------------
    total drift:                                0.000009      0.000244     -0.157862


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62164293 eV

  energy  without entropy=     -482.63886498  energy(sigma->0) =     -482.62738362

 d Force = 0.1888435E-03[-0.105E-02, 0.143E-02]  d Energy = 0.1827965E-03 0.605E-05
 d Force =-0.4867824E+00[-0.491E+00,-0.482E+00]  d Ewald  =-0.4867789E+00-0.345E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  36/ 66
  Displacement:        1/  2
  Total:              71/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.89: real time    0.89
     LOOP+:  cpu time   41.44: real time   42.13


----------------------------------------- Iteration   73(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.05: real time    5.05
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.14: real time    5.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1773970E-03  (-0.5252856E-02)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5867027 magnetization 

 Broyden mixing:
  rms(total) = 0.11258E-01    rms(broyden)= 0.11246E-01
  rms(prec ) = 0.12938E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.29657471
  -Hartree energ DENC   =    -10132.48773501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33372909
  PAW double counting   =     28143.11730262   -28904.25905215
  entropy T*S    EENTRO =         0.01725649
  eigenvalues    EBANDS =     -2544.43594551
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62182070 eV

  energy without entropy =     -482.63907719  energy(sigma->0) =     -482.62757286


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   73(   2)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.41: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.51

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.1288822E-03  (-0.4286536E-04)
 number of electron     312.0020654 magnetization 
 augmentation part       51.5863854 magnetization 

 Broyden mixing:
  rms(total) = 0.62011E-02    rms(broyden)= 0.62001E-02
  rms(prec ) = 0.70022E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9566
  1.9566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.29657471
  -Hartree energ DENC   =    -10132.43791370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33015835
  PAW double counting   =     28141.97242587   -28903.11473662
  entropy T*S    EENTRO =         0.01724522
  eigenvalues    EBANDS =     -2544.48149470
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62169181 eV

  energy without entropy =     -482.63893704  energy(sigma->0) =     -482.62744022


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   73(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.63: real time    5.63
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.70: real time    5.72

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.3699288E-04  (-0.1213696E-04)
 number of electron     312.0020654 magnetization 
 augmentation part       51.5865756 magnetization 

 Broyden mixing:
  rms(total) = 0.12932E-02    rms(broyden)= 0.12923E-02
  rms(prec ) = 0.14882E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5469
  0.9471  2.1467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.29657471
  -Hartree energ DENC   =    -10132.36416141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32523720
  PAW double counting   =     28141.08078851   -28902.21845492
  entropy T*S    EENTRO =         0.01726398
  eigenvalues    EBANDS =     -2544.55495195
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62165482 eV

  energy without entropy =     -482.63891880  energy(sigma->0) =     -482.62740948


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   73(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.48: real time    5.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.56: real time    5.57

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.4986937E-06  (-0.1698380E-05)
 number of electron     312.0020654 magnetization 
 augmentation part       51.5865789 magnetization 

 Broyden mixing:
  rms(total) = 0.73128E-03    rms(broyden)= 0.73112E-03
  rms(prec ) = 0.83426E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4672
  2.2307  1.0854  1.0854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.29657471
  -Hartree energ DENC   =    -10132.36509187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32529943
  PAW double counting   =     28140.88948287   -28902.02785713
  entropy T*S    EENTRO =         0.01726321
  eigenvalues    EBANDS =     -2544.55337560
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62165532 eV

  energy without entropy =     -482.63891853  energy(sigma->0) =     -482.62740972


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   73(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.84: real time    5.84
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.87: real time    5.89

 eigenvalue-minimisations  :  4944
 total energy-change (2. order) : 0.2477491E-06  (-0.3029250E-06)
 number of electron     312.0020654 magnetization 
 augmentation part       51.5865789 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.29657471
  -Hartree energ DENC   =    -10132.37025346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32566844
  PAW double counting   =     28140.71933101   -28901.85792079
  entropy T*S    EENTRO =         0.01725907
  eigenvalues    EBANDS =     -2544.54836311
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62165507 eV

  energy without entropy =     -482.63891415  energy(sigma->0) =     -482.62740810


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8701
   2-  1s   -505.8693
   3-  1s   -505.8693
   4-  1s   -505.8693
   5-  1s   -506.0277
   6-  1s   -506.0270
   7-  1s   -506.0268
   8-  1s   -506.0270
   9-  1s   -506.0323
  10-  1s   -506.0320
  11-  1s   -506.0320
  12-  1s   -506.0320
  13-  1s   -506.1475
  14-  1s   -506.1469
  15-  1s   -506.1468
  16-  1s   -506.1469
  17-  1s   -505.9740
  18-  1s   -505.9741
  19-  1s   -505.9741
  20-  1s   -505.9741
  21-  1s   -505.9164
  22-  1s   -505.9165
  23-  1s   -505.9164
  24-  1s   -505.9163
  25-  1s   -267.2659
  26-  1s   -267.2573
  27-  1s   -267.2571
  28-  1s   -267.2573
  29-  1s   -267.3743
  30-  1s   -267.3742
  31-  1s   -267.3740
  32-  1s   -267.3741
  33-  1s   -267.2750
  34-  1s   -267.2751
  35-  1s   -267.2750
  36-  1s   -267.2751
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3146
  70-  1s   -378.3143
  71-  1s   -378.3141
  72-  1s   -378.3146
  73-  1s   -376.6140
  74-  1s   -376.6138
  75-  1s   -376.6138
  76-  1s   -376.6142
  77-  1s  -9518.5437  2s  -1151.9877  2p   -997.6380  3s   -123.5720  3p    -77.7693
     
  78-  1s  -9518.5431  2s  -1151.9871  2p   -997.6374  3s   -123.5716  3p    -77.7690
     
  79-  1s  -9518.5437  2s  -1151.9877  2p   -997.6380  3s   -123.5720  3p    -77.7693
     
  80-  1s  -9518.5431  2s  -1151.9872  2p   -997.6374  3s   -123.5716  3p    -77.7690
     

 E-fermi :  -0.6835     XC(G=0):  -8.6686     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0696      2.00000
      2     -22.0260      2.00000
      3     -21.9418      2.00000
      4     -21.9399      2.00000
      5     -21.8683      2.00000
      6     -21.8676      2.00000
      7     -21.8351      2.00000
      8     -21.8231      2.00000
      9     -21.8086      2.00000
     10     -21.7900      2.00000
     11     -21.7843      2.00000
     12     -21.7673      2.00000
     13     -20.0416      2.00000
     14     -20.0344      2.00000
     15     -20.0316      2.00000
     16     -20.0311      2.00000
     17     -19.8458      2.00000
     18     -19.7951      2.00000
     19     -19.6586      2.00000
     20     -19.6542      2.00000
     21     -19.5995      2.00000
     22     -19.5811      2.00000
     23     -19.5562      2.00000
     24     -19.5425      2.00000
     25     -19.5184      2.00000
     26     -19.4684      2.00000
     27     -19.4674      2.00000
     28     -19.4651      2.00000
     29     -14.4693      2.00000
     30     -14.4683      2.00000
     31     -14.4616      2.00000
     32     -14.4608      2.00000
     33      -9.9370      2.00000
     34      -9.8828      2.00000
     35      -9.8631      2.00000
     36      -9.8052      2.00000
     37      -9.7396      2.00000
     38      -9.6701      2.00000
     39      -9.5957      2.00000
     40      -9.5908      2.00000
     41      -9.2680      2.00000
     42      -9.1502      2.00000
     43      -9.1292      2.00000
     44      -9.0374      2.00000
     45      -8.5982      2.00000
     46      -8.5967      2.00000
     47      -8.5917      2.00000
     48      -8.5707      2.00000
     49      -8.5222      2.00000
     50      -8.5198      2.00000
     51      -8.2618      2.00000
     52      -8.2449      2.00000
     53      -8.2318      2.00000
     54      -8.2246      2.00000
     55      -7.8152      2.00000
     56      -7.6447      2.00000
     57      -7.6281      2.00000
     58      -7.6091      2.00000
     59      -7.5384      2.00000
     60      -7.4424      2.00000
     61      -7.4290      2.00000
     62      -7.4194      2.00000
     63      -7.3520      2.00000
     64      -7.3360      2.00000
     65      -7.1523      2.00000
     66      -7.1365      2.00000
     67      -7.1288      2.00000
     68      -7.0480      2.00000
     69      -6.8059      2.00000
     70      -6.7700      2.00000
     71      -6.7394      2.00000
     72      -6.7287      2.00000
     73      -6.6527      2.00000
     74      -6.5490      2.00000
     75      -6.4861      2.00000
     76      -6.3974      2.00000
     77      -6.2659      2.00000
     78      -6.2070      2.00000
     79      -6.1104      2.00000
     80      -6.0831      2.00000
     81      -6.0537      2.00000
     82      -5.9080      2.00000
     83      -5.7573      2.00000
     84      -5.7155      2.00000
     85      -5.6812      2.00000
     86      -5.5975      2.00000
     87      -5.5753      2.00000
     88      -5.5552      2.00000
     89      -5.4950      2.00000
     90      -5.4480      2.00000
     91      -5.4177      2.00000
     92      -5.4025      2.00000
     93      -5.3017      2.00000
     94      -5.2338      2.00000
     95      -5.1432      2.00000
     96      -5.0659      2.00000
     97      -4.9868      2.00000
     98      -4.9594      2.00000
     99      -4.8247      2.00000
    100      -4.7699      2.00000
    101      -4.7550      2.00000
    102      -4.6333      2.00000
    103      -4.5854      2.00000
    104      -4.5693      2.00000
    105      -4.5183      2.00000
    106      -4.4822      2.00000
    107      -4.4394      2.00000
    108      -4.4192      2.00000
    109      -4.2607      2.00000
    110      -4.2433      2.00000
    111      -4.2038      2.00000
    112      -4.1354      2.00000
    113      -4.0993      2.00000
    114      -3.8960      2.00000
    115      -3.7724      2.00000
    116      -3.7673      2.00000
    117      -3.7466      2.00000
    118      -3.3499      2.00000
    119      -2.9821      2.00000
    120      -2.8442      2.00000
    121      -2.8106      2.00000
    122      -2.7220      2.00000
    123      -2.6725      2.00000
    124      -2.6624      2.00000
    125      -2.5902      2.00000
    126      -2.5054      2.00000
    127      -2.4767      2.00000
    128      -2.4442      2.00000
    129      -2.3613      2.00000
    130      -2.3133      2.00000
    131      -2.2926      2.00000
    132      -2.2894      2.00000
    133      -2.2026      2.00000
    134      -2.1681      2.00000
    135      -2.1079      2.00000
    136      -2.0874      2.00000
    137      -2.0761      2.00000
    138      -2.0560      2.00000
    139      -1.8706      2.00000
    140      -1.8645      2.00000
    141      -1.8265      2.00000
    142      -1.6529      2.00000
    143      -1.6412      2.00000
    144      -1.6301      2.00000
    145      -1.3521      2.00000
    146      -1.3061      2.00000
    147      -1.3055      2.00000
    148      -1.2424      2.00000
    149      -1.2414      2.00000
    150      -1.2141      2.00000
    151      -1.1645      2.00000
    152      -1.0574      2.00000
    153      -1.0272      2.00001
    154      -0.8157      2.06833
    155      -0.7470      1.87092
    156      -0.6973      1.23143
    157       3.5926      0.00000
    158       3.6314      0.00000
    159       3.6919      0.00000
    160       3.7630      0.00000
    161       3.7825      0.00000
    162       3.8891      0.00000
    163       4.0245      0.00000
    164       4.0733      0.00000
    165       4.1126      0.00000
    166       4.1257      0.00000
    167       4.2120      0.00000
    168       4.3919      0.00000
    169       4.6195      0.00000
    170       5.1043      0.00000
    171       5.7010      0.00000
    172       5.8607      0.00000
    173       6.0737      0.00000
    174       6.1386      0.00000
    175       6.3195      0.00000
    176       6.3981      0.00000
    177       6.5797      0.00000
    178       6.5966      0.00000
    179       6.7136      0.00000
    180       6.7666      0.00000
    181       6.8680      0.00000
    182       7.1114      0.00000
    183       7.1316      0.00000
    184       7.4112      0.00000
    185       7.4694      0.00000
    186       7.6087      0.00000
    187       7.7292      0.00000
    188       7.7431      0.00000
    189       7.8668      0.00000
    190       7.9212      0.00000
    191       8.0120      0.00000
    192       8.2294      0.00000
    193       8.2317      0.00000
    194       8.2650      0.00000
    195       8.3170      0.00000
    196       8.4372      0.00000
    197       8.5587      0.00000
    198       8.7072      0.00000
    199       8.7356      0.00000
    200       8.7646      0.00000
    201       8.9235      0.00000
    202       9.0863      0.00000
    203       9.2593      0.00000
    204       9.2759      0.00000
    205       9.2804      0.00000
    206       9.3788      0.00000
    207       9.4427      0.00000
    208       9.5960      0.00000
    209       9.7443      0.00000
    210       9.7470      0.00000
    211       9.7595      0.00000
    212       9.9038      0.00000
    213       9.9967      0.00000
    214      10.1710      0.00000
    215      10.1798      0.00000
    216      10.1920      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0048      2.00000
      3     -21.9830      2.00000
      4     -21.9605      2.00000
      5     -21.8561      2.00000
      6     -21.8537      2.00000
      7     -21.8361      2.00000
      8     -21.8295      2.00000
      9     -21.8070      2.00000
     10     -21.7997      2.00000
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     12     -21.7716      2.00000
     13     -20.0387      2.00000
     14     -20.0341      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8038      2.00000
     18     -19.7603      2.00000
     19     -19.7130      2.00000
     20     -19.6909      2.00000
     21     -19.5784      2.00000
     22     -19.5607      2.00000
     23     -19.5502      2.00000
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     27     -19.4733      2.00000
     28     -19.4719      2.00000
     29     -14.4673      2.00000
     30     -14.4662      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9209      2.00000
     34      -9.8910      2.00000
     35      -9.8380      2.00000
     36      -9.8095      2.00000
     37      -9.7175      2.00000
     38      -9.6556      2.00000
     39      -9.6411      2.00000
     40      -9.6171      2.00000
     41      -9.2372      2.00000
     42      -9.1790      2.00000
     43      -9.0562      2.00000
     44      -9.0227      2.00000
     45      -8.6118      2.00000
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     47      -8.5881      2.00000
     48      -8.5780      2.00000
     49      -8.4765      2.00000
     50      -8.4170      2.00000
     51      -8.3000      2.00000
     52      -8.2589      2.00000
     53      -8.2431      2.00000
     54      -8.1903      2.00000
     55      -8.1109      2.00000
     56      -7.9646      2.00000
     57      -7.5913      2.00000
     58      -7.5272      2.00000
     59      -7.4518      2.00000
     60      -7.4183      2.00000
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     62      -7.3909      2.00000
     63      -7.3867      2.00000
     64      -7.3547      2.00000
     65      -7.1424      2.00000
     66      -7.1295      2.00000
     67      -7.0796      2.00000
     68      -7.0565      2.00000
     69      -6.7838      2.00000
     70      -6.7302      2.00000
     71      -6.6838      2.00000
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     75      -6.4220      2.00000
     76      -6.3955      2.00000
     77      -6.3061      2.00000
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     93      -5.1949      2.00000
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    116      -3.9783      2.00000
    117      -3.6306      2.00000
    118      -3.2886      2.00000
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    120      -3.1070      2.00000
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    122      -2.6422      2.00000
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    125      -2.4782      2.00000
    126      -2.4320      2.00000
    127      -2.3999      2.00000
    128      -2.3959      2.00000
    129      -2.3099      2.00000
    130      -2.2704      2.00000
    131      -2.2413      2.00000
    132      -2.2004      2.00000
    133      -2.1932      2.00000
    134      -2.1641      2.00000
    135      -2.1446      2.00000
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    139      -1.9756      2.00000
    140      -1.8599      2.00000
    141      -1.8551      2.00000
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    143      -1.6652      2.00000
    144      -1.6590      2.00000
    145      -1.3642      2.00000
    146      -1.2939      2.00000
    147      -1.2853      2.00000
    148      -1.2707      2.00000
    149      -1.1881      2.00000
    150      -1.1798      2.00000
    151      -1.0917      2.00000
    152      -1.0399      2.00001
    153      -0.9923      2.00011
    154      -0.9056      2.00733
    155      -0.8504      2.03981
    156      -0.8218      2.06471
    157       3.6027      0.00000
    158       3.6737      0.00000
    159       3.7484      0.00000
    160       3.8152      0.00000
    161       3.8481      0.00000
    162       3.8716      0.00000
    163       3.9510      0.00000
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    165       4.0917      0.00000
    166       4.1529      0.00000
    167       4.2195      0.00000
    168       4.3336      0.00000
    169       4.8235      0.00000
    170       5.2867      0.00000
    171       5.2946      0.00000
    172       5.6496      0.00000
    173       6.0299      0.00000
    174       6.0906      0.00000
    175       6.2618      0.00000
    176       6.3020      0.00000
    177       6.5863      0.00000
    178       6.6038      0.00000
    179       6.7450      0.00000
    180       6.8527      0.00000
    181       6.9322      0.00000
    182       7.0514      0.00000
    183       7.1390      0.00000
    184       7.2961      0.00000
    185       7.4428      0.00000
    186       7.5841      0.00000
    187       7.6262      0.00000
    188       7.8721      0.00000
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    198       8.7014      0.00000
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    200       8.9025      0.00000
    201       9.0003      0.00000
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    206       9.2976      0.00000
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    212      10.0205      0.00000
    213      10.0662      0.00000
    214      10.0994      0.00000
    215      10.1425      0.00000
    216      10.1585      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0390      2.00000
      2     -22.0119      2.00000
      3     -21.9328      2.00000
      4     -21.9313      2.00000
      5     -21.9004      2.00000
      6     -21.8936      2.00000
      7     -21.8296      2.00000
      8     -21.8238      2.00000
      9     -21.8068      2.00000
     10     -21.7992      2.00000
     11     -21.7888      2.00000
     12     -21.7740      2.00000
     13     -20.0364      2.00000
     14     -20.0329      2.00000
     15     -20.0318      2.00000
     16     -20.0317      2.00000
     17     -19.8132      2.00000
     18     -19.7783      2.00000
     19     -19.6555      2.00000
     20     -19.6464      2.00000
     21     -19.6375      2.00000
     22     -19.6328      2.00000
     23     -19.5344      2.00000
     24     -19.5310      2.00000
     25     -19.4988      2.00000
     26     -19.4781      2.00000
     27     -19.4732      2.00000
     28     -19.4712      2.00000
     29     -14.4670      2.00000
     30     -14.4664      2.00000
     31     -14.4631      2.00000
     32     -14.4626      2.00000
     33      -9.8451      2.00000
     34      -9.7945      2.00000
     35      -9.7733      2.00000
     36      -9.7059      2.00000
     37      -9.6721      2.00000
     38      -9.6369      2.00000
     39      -9.5733      2.00000
     40      -9.5254      2.00000
     41      -9.4198      2.00000
     42      -9.2914      2.00000
     43      -9.2427      2.00000
     44      -9.2017      2.00000
     45      -8.7072      2.00000
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     47      -8.5778      2.00000
     48      -8.5745      2.00000
     49      -8.4437      2.00000
     50      -8.4289      2.00000
     51      -8.2642      2.00000
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     55      -8.0535      2.00000
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     60      -7.4617      2.00000
     61      -7.4227      2.00000
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     63      -7.3589      2.00000
     64      -7.3423      2.00000
     65      -7.1015      2.00000
     66      -7.0993      2.00000
     67      -7.0720      2.00000
     68      -7.0371      2.00000
     69      -6.7313      2.00000
     70      -6.6751      2.00000
     71      -6.6707      2.00000
     72      -6.6218      2.00000
     73      -6.5952      2.00000
     74      -6.5835      2.00000
     75      -6.4888      2.00000
     76      -6.4869      2.00000
     77      -6.3050      2.00000
     78      -6.3007      2.00000
     79      -6.2251      2.00000
     80      -6.2184      2.00000
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     84      -5.7508      2.00000
     85      -5.6538      2.00000
     86      -5.5924      2.00000
     87      -5.5794      2.00000
     88      -5.5471      2.00000
     89      -5.5107      2.00000
     90      -5.4606      2.00000
     91      -5.4116      2.00000
     92      -5.3729      2.00000
     93      -5.2124      2.00000
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     95      -5.0998      2.00000
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     97      -4.8521      2.00000
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    157       3.5484      0.00000
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    190       8.0549      0.00000
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    213       9.9907      0.00000
    214      10.0885      0.00000
    215      10.1244      0.00000
    216      10.2162      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9661      2.00000
      4     -21.9526      2.00000
      5     -21.8781      2.00000
      6     -21.8760      2.00000
      7     -21.8427      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0352      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.7783      2.00000
     18     -19.7494      2.00000
     19     -19.7000      2.00000
     20     -19.6828      2.00000
     21     -19.6026      2.00000
     22     -19.6016      2.00000
     23     -19.5473      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5009      2.00000
     27     -19.4688      2.00000
     28     -19.4640      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4633      2.00000
     33      -9.8354      2.00000
     34      -9.8054      2.00000
     35      -9.7554      2.00000
     36      -9.7148      2.00000
     37      -9.6369      2.00000
     38      -9.6248      2.00000
     39      -9.5851      2.00000
     40      -9.5573      2.00000
     41      -9.3820      2.00000
     42      -9.2975      2.00000
     43      -9.2646      2.00000
     44      -9.2179      2.00000
     45      -8.7179      2.00000
     46      -8.7062      2.00000
     47      -8.5844      2.00000
     48      -8.5757      2.00000
     49      -8.4110      2.00000
     50      -8.3598      2.00000
     51      -8.3024      2.00000
     52      -8.2770      2.00000
     53      -8.2102      2.00000
     54      -8.1346      2.00000
     55      -8.1128      2.00000
     56      -7.9862      2.00000
     57      -7.5384      2.00000
     58      -7.5190      2.00000
     59      -7.4925      2.00000
     60      -7.4695      2.00000
     61      -7.3986      2.00000
     62      -7.3752      2.00000
     63      -7.3631      2.00000
     64      -7.3446      2.00000
     65      -7.0975      2.00000
     66      -7.0899      2.00000
     67      -7.0759      2.00000
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     69      -6.7523      2.00000
     70      -6.6881      2.00000
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     78      -6.3087      2.00000
     79      -6.2452      2.00000
     80      -6.2019      2.00000
     81      -5.9883      2.00000
     82      -5.9261      2.00000
     83      -5.8111      2.00000
     84      -5.7784      2.00000
     85      -5.6409      2.00000
     86      -5.6083      2.00000
     87      -5.5737      2.00000
     88      -5.5395      2.00000
     89      -5.5033      2.00000
     90      -5.4846      2.00000
     91      -5.4170      2.00000
     92      -5.3654      2.00000
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     95      -5.1188      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
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     99      -4.7762      2.00000
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    157       3.5957      0.00000
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    163       3.9050      0.00000
    164       3.9479      0.00000
    165       4.1306      0.00000
    166       4.2150      0.00000
    167       4.2624      0.00000
    168       4.3310      0.00000
    169       5.0681      0.00000
    170       5.4353      0.00000
    171       5.5033      0.00000
    172       5.7114      0.00000
    173       5.8470      0.00000
    174       5.9910      0.00000
    175       6.0465      0.00000
    176       6.1659      0.00000
    177       6.3455      0.00000
    178       6.3966      0.00000
    179       6.4609      0.00000
    180       6.6031      0.00000
    181       7.0548      0.00000
    182       7.1059      0.00000
    183       7.2682      0.00000
    184       7.3397      0.00000
    185       7.6648      0.00000
    186       7.7632      0.00000
    187       7.8535      0.00000
    188       7.9492      0.00000
    189       8.0366      0.00000
    190       8.0692      0.00000
    191       8.1382      0.00000
    192       8.2208      0.00000
    193       8.3408      0.00000
    194       8.3692      0.00000
    195       8.4283      0.00000
    196       8.4784      0.00000
    197       8.6128      0.00000
    198       8.6651      0.00000
    199       8.8265      0.00000
    200       8.9426      0.00000
    201       9.0517      0.00000
    202       9.1140      0.00000
    203       9.1674      0.00000
    204       9.2752      0.00000
    205       9.3033      0.00000
    206       9.4122      0.00000
    207       9.5105      0.00000
    208       9.5718      0.00000
    209       9.6615      0.00000
    210       9.7459      0.00000
    211       9.8144      0.00000
    212       9.8984      0.00000
    213       9.9861      0.00000
    214      10.0321      0.00000
    215      10.1081      0.00000
    216      10.1509      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0048      2.00000
      3     -21.9830      2.00000
      4     -21.9605      2.00000
      5     -21.8562      2.00000
      6     -21.8537      2.00000
      7     -21.8361      2.00000
      8     -21.8296      2.00000
      9     -21.8070      2.00000
     10     -21.7997      2.00000
     11     -21.7816      2.00000
     12     -21.7716      2.00000
     13     -20.0387      2.00000
     14     -20.0341      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8038      2.00000
     18     -19.7603      2.00000
     19     -19.7130      2.00000
     20     -19.6909      2.00000
     21     -19.5784      2.00000
     22     -19.5607      2.00000
     23     -19.5502      2.00000
     24     -19.5419      2.00000
     25     -19.5153      2.00000
     26     -19.4889      2.00000
     27     -19.4733      2.00000
     28     -19.4719      2.00000
     29     -14.4673      2.00000
     30     -14.4662      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9208      2.00000
     34      -9.8910      2.00000
     35      -9.8379      2.00000
     36      -9.8096      2.00000
     37      -9.7172      2.00000
     38      -9.6560      2.00000
     39      -9.6411      2.00000
     40      -9.6170      2.00000
     41      -9.2369      2.00000
     42      -9.1794      2.00000
     43      -9.0558      2.00000
     44      -9.0230      2.00000
     45      -8.6120      2.00000
     46      -8.6027      2.00000
     47      -8.5879      2.00000
     48      -8.5780      2.00000
     49      -8.4768      2.00000
     50      -8.4166      2.00000
     51      -8.2999      2.00000
     52      -8.2589      2.00000
     53      -8.2433      2.00000
     54      -8.1903      2.00000
     55      -8.1110      2.00000
     56      -7.9645      2.00000
     57      -7.5911      2.00000
     58      -7.5274      2.00000
     59      -7.4517      2.00000
     60      -7.4184      2.00000
     61      -7.4179      2.00000
     62      -7.3911      2.00000
     63      -7.3864      2.00000
     64      -7.3546      2.00000
     65      -7.1425      2.00000
     66      -7.1294      2.00000
     67      -7.0792      2.00000
     68      -7.0569      2.00000
     69      -6.7836      2.00000
     70      -6.7301      2.00000
     71      -6.6841      2.00000
     72      -6.6361      2.00000
     73      -6.5887      2.00000
     74      -6.5627      2.00000
     75      -6.4221      2.00000
     76      -6.3955      2.00000
     77      -6.3060      2.00000
     78      -6.2467      2.00000
     79      -6.2126      2.00000
     80      -6.1389      2.00000
     81      -5.9830      2.00000
     82      -5.8489      2.00000
     83      -5.8426      2.00000
     84      -5.7270      2.00000
     85      -5.6899      2.00000
     86      -5.6155      2.00000
     87      -5.5820      2.00000
     88      -5.5563      2.00000
     89      -5.5078      2.00000
     90      -5.4914      2.00000
     91      -5.4289      2.00000
     92      -5.4171      2.00000
     93      -5.1949      2.00000
     94      -5.1612      2.00000
     95      -5.1484      2.00000
     96      -5.0746      2.00000
     97      -4.8650      2.00000
     98      -4.8112      2.00000
     99      -4.7858      2.00000
    100      -4.6901      2.00000
    101      -4.6795      2.00000
    102      -4.6265      2.00000
    103      -4.6243      2.00000
    104      -4.5686      2.00000
    105      -4.5653      2.00000
    106      -4.5116      2.00000
    107      -4.4951      2.00000
    108      -4.4377      2.00000
    109      -4.2508      2.00000
    110      -4.2290      2.00000
    111      -4.1596      2.00000
    112      -4.1437      2.00000
    113      -4.1035      2.00000
    114      -4.0449      2.00000
    115      -4.0239      2.00000
    116      -3.9783      2.00000
    117      -3.6306      2.00000
    118      -3.2886      2.00000
    119      -3.2717      2.00000
    120      -3.1070      2.00000
    121      -2.6447      2.00000
    122      -2.6423      2.00000
    123      -2.5924      2.00000
    124      -2.5398      2.00000
    125      -2.4781      2.00000
    126      -2.4320      2.00000
    127      -2.3998      2.00000
    128      -2.3960      2.00000
    129      -2.3098      2.00000
    130      -2.2701      2.00000
    131      -2.2413      2.00000
    132      -2.2003      2.00000
    133      -2.1936      2.00000
    134      -2.1640      2.00000
    135      -2.1446      2.00000
    136      -2.1199      2.00000
    137      -2.0771      2.00000
    138      -2.0134      2.00000
    139      -1.9755      2.00000
    140      -1.8602      2.00000
    141      -1.8548      2.00000
    142      -1.7256      2.00000
    143      -1.6654      2.00000
    144      -1.6591      2.00000
    145      -1.3641      2.00000
    146      -1.2938      2.00000
    147      -1.2855      2.00000
    148      -1.2705      2.00000
    149      -1.1882      2.00000
    150      -1.1798      2.00000
    151      -1.0919      2.00000
    152      -1.0398      2.00001
    153      -0.9923      2.00011
    154      -0.9056      2.00732
    155      -0.8504      2.03982
    156      -0.8218      2.06473
    157       3.6027      0.00000
    158       3.6737      0.00000
    159       3.7485      0.00000
    160       3.8153      0.00000
    161       3.8481      0.00000
    162       3.8716      0.00000
    163       3.9510      0.00000
    164       3.9861      0.00000
    165       4.0916      0.00000
    166       4.1529      0.00000
    167       4.2195      0.00000
    168       4.3336      0.00000
    169       4.8234      0.00000
    170       5.2869      0.00000
    171       5.2948      0.00000
    172       5.6491      0.00000
    173       6.0295      0.00000
    174       6.0916      0.00000
    175       6.2618      0.00000
    176       6.3011      0.00000
    177       6.5860      0.00000
    178       6.6038      0.00000
    179       6.7457      0.00000
    180       6.8530      0.00000
    181       6.9323      0.00000
    182       7.0513      0.00000
    183       7.1393      0.00000
    184       7.2955      0.00000
    185       7.4431      0.00000
    186       7.5845      0.00000
    187       7.6251      0.00000
    188       7.8727      0.00000
    189       7.9652      0.00000
    190       7.9944      0.00000
    191       8.1627      0.00000
    192       8.1956      0.00000
    193       8.3443      0.00000
    194       8.4213      0.00000
    195       8.4652      0.00000
    196       8.5279      0.00000
    197       8.6284      0.00000
    198       8.7009      0.00000
    199       8.7916      0.00000
    200       8.9022      0.00000
    201       9.0015      0.00000
    202       9.1242      0.00000
    203       9.1618      0.00000
    204       9.2237      0.00000
    205       9.2468      0.00000
    206       9.2978      0.00000
    207       9.3222      0.00000
    208       9.5386      0.00000
    209       9.6532      0.00000
    210       9.7171      0.00000
    211       9.9639      0.00000
    212      10.0203      0.00000
    213      10.0672      0.00000
    214      10.0991      0.00000
    215      10.1426      0.00000
    216      10.1581      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9660      2.00000
      4     -21.9526      2.00000
      5     -21.8781      2.00000
      6     -21.8761      2.00000
      7     -21.8426      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0352      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.7783      2.00000
     18     -19.7495      2.00000
     19     -19.6999      2.00000
     20     -19.6828      2.00000
     21     -19.6026      2.00000
     22     -19.6015      2.00000
     23     -19.5473      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4641      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4633      2.00000
     33      -9.8353      2.00000
     34      -9.8054      2.00000
     35      -9.7552      2.00000
     36      -9.7153      2.00000
     37      -9.6357      2.00000
     38      -9.6255      2.00000
     39      -9.5848      2.00000
     40      -9.5579      2.00000
     41      -9.3820      2.00000
     42      -9.2962      2.00000
     43      -9.2658      2.00000
     44      -9.2179      2.00000
     45      -8.7178      2.00000
     46      -8.7063      2.00000
     47      -8.5839      2.00000
     48      -8.5762      2.00000
     49      -8.4108      2.00000
     50      -8.3590      2.00000
     51      -8.3024      2.00000
     52      -8.2772      2.00000
     53      -8.2103      2.00000
     54      -8.1345      2.00000
     55      -8.1130      2.00000
     56      -7.9868      2.00000
     57      -7.5380      2.00000
     58      -7.5191      2.00000
     59      -7.4926      2.00000
     60      -7.4694      2.00000
     61      -7.3983      2.00000
     62      -7.3757      2.00000
     63      -7.3631      2.00000
     64      -7.3447      2.00000
     65      -7.0975      2.00000
     66      -7.0907      2.00000
     67      -7.0745      2.00000
     68      -7.0471      2.00000
     69      -6.7521      2.00000
     70      -6.6883      2.00000
     71      -6.6776      2.00000
     72      -6.6445      2.00000
     73      -6.5744      2.00000
     74      -6.5544      2.00000
     75      -6.4767      2.00000
     76      -6.4295      2.00000
     77      -6.3224      2.00000
     78      -6.3090      2.00000
     79      -6.2451      2.00000
     80      -6.2019      2.00000
     81      -5.9884      2.00000
     82      -5.9261      2.00000
     83      -5.8111      2.00000
     84      -5.7780      2.00000
     85      -5.6410      2.00000
     86      -5.6083      2.00000
     87      -5.5738      2.00000
     88      -5.5394      2.00000
     89      -5.5030      2.00000
     90      -5.4848      2.00000
     91      -5.4171      2.00000
     92      -5.3654      2.00000
     93      -5.2238      2.00000
     94      -5.1641      2.00000
     95      -5.1189      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7762      2.00000
    100      -4.7385      2.00000
    101      -4.6967      2.00000
    102      -4.6694      2.00000
    103      -4.6252      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4263      2.00000
    109      -4.2661      2.00000
    110      -4.2483      2.00000
    111      -4.2409      2.00000
    112      -4.2167      2.00000
    113      -4.1153      2.00000
    114      -4.0409      2.00000
    115      -4.0113      2.00000
    116      -3.8817      2.00000
    117      -3.3345      2.00000
    118      -3.1310      2.00000
    119      -2.9354      2.00000
    120      -2.8808      2.00000
    121      -2.8043      2.00000
    122      -2.7641      2.00000
    123      -2.6224      2.00000
    124      -2.5360      2.00000
    125      -2.4786      2.00000
    126      -2.4233      2.00000
    127      -2.3660      2.00000
    128      -2.3339      2.00000
    129      -2.2977      2.00000
    130      -2.2732      2.00000
    131      -2.2435      2.00000
    132      -2.2124      2.00000
    133      -2.1746      2.00000
    134      -2.1129      2.00000
    135      -2.0783      2.00000
    136      -2.0486      2.00000
    137      -2.0133      2.00000
    138      -1.9908      2.00000
    139      -1.9611      2.00000
    140      -1.9285      2.00000
    141      -1.8614      2.00000
    142      -1.8001      2.00000
    143      -1.7542      2.00000
    144      -1.7384      2.00000
    145      -1.4825      2.00000
    146      -1.4481      2.00000
    147      -1.3473      2.00000
    148      -1.2879      2.00000
    149      -1.2336      2.00000
    150      -1.1688      2.00000
    151      -1.1341      2.00000
    152      -1.1051      2.00000
    153      -0.9558      2.00081
    154      -0.8920      2.01204
    155      -0.8303      2.05802
    156      -0.7746      2.02659
    157       3.5955      0.00000
    158       3.6409      0.00000
    159       3.7019      0.00000
    160       3.7619      0.00000
    161       3.8257      0.00000
    162       3.8758      0.00000
    163       3.9049      0.00000
    164       3.9480      0.00000
    165       4.1306      0.00000
    166       4.2149      0.00000
    167       4.2624      0.00000
    168       4.3311      0.00000
    169       5.0679      0.00000
    170       5.4355      0.00000
    171       5.5032      0.00000
    172       5.7121      0.00000
    173       5.8470      0.00000
    174       5.9902      0.00000
    175       6.0466      0.00000
    176       6.1659      0.00000
    177       6.3453      0.00000
    178       6.3967      0.00000
    179       6.4608      0.00000
    180       6.6033      0.00000
    181       7.0556      0.00000
    182       7.1058      0.00000
    183       7.2674      0.00000
    184       7.3397      0.00000
    185       7.6645      0.00000
    186       7.7633      0.00000
    187       7.8531      0.00000
    188       7.9508      0.00000
    189       8.0357      0.00000
    190       8.0684      0.00000
    191       8.1390      0.00000
    192       8.2208      0.00000
    193       8.3409      0.00000
    194       8.3690      0.00000
    195       8.4282      0.00000
    196       8.4788      0.00000
    197       8.6129      0.00000
    198       8.6647      0.00000
    199       8.8267      0.00000
    200       8.9428      0.00000
    201       9.0512      0.00000
    202       9.1141      0.00000
    203       9.1677      0.00000
    204       9.2749      0.00000
    205       9.3037      0.00000
    206       9.4118      0.00000
    207       9.5105      0.00000
    208       9.5712      0.00000
    209       9.6610      0.00000
    210       9.7461      0.00000
    211       9.8143      0.00000
    212       9.8995      0.00000
    213       9.9862      0.00000
    214      10.0332      0.00000
    215      10.1084      0.00000
    216      10.1485      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0390      2.00000
      2     -22.0119      2.00000
      3     -21.9328      2.00000
      4     -21.9312      2.00000
      5     -21.9004      2.00000
      6     -21.8936      2.00000
      7     -21.8296      2.00000
      8     -21.8239      2.00000
      9     -21.8069      2.00000
     10     -21.7992      2.00000
     11     -21.7888      2.00000
     12     -21.7740      2.00000
     13     -20.0365      2.00000
     14     -20.0327      2.00000
     15     -20.0319      2.00000
     16     -20.0317      2.00000
     17     -19.8132      2.00000
     18     -19.7783      2.00000
     19     -19.6555      2.00000
     20     -19.6464      2.00000
     21     -19.6376      2.00000
     22     -19.6328      2.00000
     23     -19.5345      2.00000
     24     -19.5310      2.00000
     25     -19.4988      2.00000
     26     -19.4781      2.00000
     27     -19.4732      2.00000
     28     -19.4712      2.00000
     29     -14.4670      2.00000
     30     -14.4664      2.00000
     31     -14.4631      2.00000
     32     -14.4626      2.00000
     33      -9.8450      2.00000
     34      -9.7946      2.00000
     35      -9.7734      2.00000
     36      -9.7059      2.00000
     37      -9.6720      2.00000
     38      -9.6370      2.00000
     39      -9.5729      2.00000
     40      -9.5255      2.00000
     41      -9.4205      2.00000
     42      -9.2906      2.00000
     43      -9.2420      2.00000
     44      -9.2028      2.00000
     45      -8.7071      2.00000
     46      -8.6966      2.00000
     47      -8.5778      2.00000
     48      -8.5747      2.00000
     49      -8.4441      2.00000
     50      -8.4288      2.00000
     51      -8.2641      2.00000
     52      -8.2581      2.00000
     53      -8.2115      2.00000
     54      -8.1833      2.00000
     55      -8.0536      2.00000
     56      -7.9377      2.00000
     57      -7.5538      2.00000
     58      -7.5178      2.00000
     59      -7.4887      2.00000
     60      -7.4619      2.00000
     61      -7.4223      2.00000
     62      -7.3789      2.00000
     63      -7.3589      2.00000
     64      -7.3422      2.00000
     65      -7.1015      2.00000
     66      -7.0991      2.00000
     67      -7.0725      2.00000
     68      -7.0369      2.00000
     69      -6.7312      2.00000
     70      -6.6749      2.00000
     71      -6.6707      2.00000
     72      -6.6217      2.00000
     73      -6.5952      2.00000
     74      -6.5838      2.00000
     75      -6.4890      2.00000
     76      -6.4870      2.00000
     77      -6.3048      2.00000
     78      -6.3007      2.00000
     79      -6.2250      2.00000
     80      -6.2184      2.00000
     81      -6.0016      2.00000
     82      -5.9203      2.00000
     83      -5.7776      2.00000
     84      -5.7512      2.00000
     85      -5.6537      2.00000
     86      -5.5924      2.00000
     87      -5.5796      2.00000
     88      -5.5471      2.00000
     89      -5.5109      2.00000
     90      -5.4603      2.00000
     91      -5.4116      2.00000
     92      -5.3729      2.00000
     93      -5.2124      2.00000
     94      -5.1965      2.00000
     95      -5.0998      2.00000
     96      -5.0974      2.00000
     97      -4.8521      2.00000
     98      -4.8306      2.00000
     99      -4.7711      2.00000
    100      -4.7234      2.00000
    101      -4.6762      2.00000
    102      -4.6629      2.00000
    103      -4.6125      2.00000
    104      -4.5615      2.00000
    105      -4.5480      2.00000
    106      -4.5125      2.00000
    107      -4.4853      2.00000
    108      -4.4493      2.00000
    109      -4.2619      2.00000
    110      -4.2408      2.00000
    111      -4.2062      2.00000
    112      -4.2028      2.00000
    113      -4.1599      2.00000
    114      -4.0605      2.00000
    115      -4.0584      2.00000
    116      -4.0023      2.00000
    117      -3.4909      2.00000
    118      -3.2128      2.00000
    119      -3.0640      2.00000
    120      -2.9920      2.00000
    121      -2.6187      2.00000
    122      -2.6129      2.00000
    123      -2.5435      2.00000
    124      -2.5340      2.00000
    125      -2.4468      2.00000
    126      -2.4230      2.00000
    127      -2.4094      2.00000
    128      -2.3026      2.00000
    129      -2.3022      2.00000
    130      -2.2637      2.00000
    131      -2.2497      2.00000
    132      -2.1938      2.00000
    133      -2.1836      2.00000
    134      -2.1643      2.00000
    135      -2.1169      2.00000
    136      -2.1049      2.00000
    137      -2.0173      2.00000
    138      -2.0169      2.00000
    139      -1.9466      2.00000
    140      -1.9214      2.00000
    141      -1.8349      2.00000
    142      -1.8174      2.00000
    143      -1.7746      2.00000
    144      -1.7215      2.00000
    145      -1.4765      2.00000
    146      -1.4475      2.00000
    147      -1.2747      2.00000
    148      -1.2671      2.00000
    149      -1.1785      2.00000
    150      -1.1450      2.00000
    151      -1.0648      2.00000
    152      -1.0284      2.00001
    153      -1.0066      2.00005
    154      -0.8852      2.01511
    155      -0.8639      2.02851
    156      -0.8229      2.06395
    157       3.5486      0.00000
    158       3.5729      0.00000
    159       3.7216      0.00000
    160       3.7604      0.00000
    161       3.8020      0.00000
    162       3.8606      0.00000
    163       3.9231      0.00000
    164       3.9590      0.00000
    165       4.1973      0.00000
    166       4.2070      0.00000
    167       4.2895      0.00000
    168       4.3675      0.00000
    169       4.9106      0.00000
    170       5.3493      0.00000
    171       5.5832      0.00000
    172       5.7680      0.00000
    173       6.0284      0.00000
    174       6.1443      0.00000
    175       6.1571      0.00000
    176       6.3166      0.00000
    177       6.3363      0.00000
    178       6.4100      0.00000
    179       6.5729      0.00000
    180       6.7103      0.00000
    181       6.9488      0.00000
    182       6.9746      0.00000
    183       7.1221      0.00000
    184       7.1963      0.00000
    185       7.6628      0.00000
    186       7.6810      0.00000
    187       7.8111      0.00000
    188       7.9203      0.00000
    189       7.9326      0.00000
    190       8.0561      0.00000
    191       8.0914      0.00000
    192       8.1271      0.00000
    193       8.2220      0.00000
    194       8.2386      0.00000
    195       8.3934      0.00000
    196       8.5057      0.00000
    197       8.5409      0.00000
    198       8.6666      0.00000
    199       8.8128      0.00000
    200       8.8987      0.00000
    201       8.9001      0.00000
    202       9.0838      0.00000
    203       9.1812      0.00000
    204       9.2041      0.00000
    205       9.2531      0.00000
    206       9.4711      0.00000
    207       9.5540      0.00000
    208       9.6821      0.00000
    209       9.7505      0.00000
    210       9.8042      0.00000
    211       9.8836      0.00000
    212       9.9215      0.00000
    213       9.9904      0.00000
    214      10.0892      0.00000
    215      10.1239      0.00000
    216      10.2165      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9660      2.00000
      4     -21.9526      2.00000
      5     -21.8782      2.00000
      6     -21.8760      2.00000
      7     -21.8426      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0353      2.00000
     14     -20.0331      2.00000
     15     -20.0321      2.00000
     16     -20.0316      2.00000
     17     -19.7783      2.00000
     18     -19.7495      2.00000
     19     -19.6999      2.00000
     20     -19.6828      2.00000
     21     -19.6026      2.00000
     22     -19.6016      2.00000
     23     -19.5473      2.00000
     24     -19.5451      2.00000
     25     -19.5063      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4641      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8352      2.00000
     34      -9.8055      2.00000
     35      -9.7553      2.00000
     36      -9.7151      2.00000
     37      -9.6366      2.00000
     38      -9.6255      2.00000
     39      -9.5841      2.00000
     40      -9.5576      2.00000
     41      -9.3833      2.00000
     42      -9.2949      2.00000
     43      -9.2648      2.00000
     44      -9.2193      2.00000
     45      -8.7176      2.00000
     46      -8.7063      2.00000
     47      -8.5842      2.00000
     48      -8.5762      2.00000
     49      -8.4104      2.00000
     50      -8.3598      2.00000
     51      -8.3024      2.00000
     52      -8.2769      2.00000
     53      -8.2104      2.00000
     54      -8.1341      2.00000
     55      -8.1131      2.00000
     56      -7.9868      2.00000
     57      -7.5382      2.00000
     58      -7.5191      2.00000
     59      -7.4926      2.00000
     60      -7.4694      2.00000
     61      -7.3984      2.00000
     62      -7.3754      2.00000
     63      -7.3632      2.00000
     64      -7.3445      2.00000
     65      -7.0970      2.00000
     66      -7.0905      2.00000
     67      -7.0758      2.00000
     68      -7.0466      2.00000
     69      -6.7524      2.00000
     70      -6.6883      2.00000
     71      -6.6777      2.00000
     72      -6.6445      2.00000
     73      -6.5743      2.00000
     74      -6.5543      2.00000
     75      -6.4766      2.00000
     76      -6.4297      2.00000
     77      -6.3224      2.00000
     78      -6.3090      2.00000
     79      -6.2451      2.00000
     80      -6.2017      2.00000
     81      -5.9880      2.00000
     82      -5.9262      2.00000
     83      -5.8109      2.00000
     84      -5.7784      2.00000
     85      -5.6411      2.00000
     86      -5.6085      2.00000
     87      -5.5735      2.00000
     88      -5.5395      2.00000
     89      -5.5034      2.00000
     90      -5.4844      2.00000
     91      -5.4169      2.00000
     92      -5.3655      2.00000
     93      -5.2238      2.00000
     94      -5.1641      2.00000
     95      -5.1191      2.00000
     96      -5.1046      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7764      2.00000
    100      -4.7385      2.00000
    101      -4.6967      2.00000
    102      -4.6693      2.00000
    103      -4.6252      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4263      2.00000
    109      -4.2661      2.00000
    110      -4.2484      2.00000
    111      -4.2410      2.00000
    112      -4.2166      2.00000
    113      -4.1152      2.00000
    114      -4.0409      2.00000
    115      -4.0113      2.00000
    116      -3.8817      2.00000
    117      -3.3345      2.00000
    118      -3.1310      2.00000
    119      -2.9353      2.00000
    120      -2.8809      2.00000
    121      -2.8043      2.00000
    122      -2.7641      2.00000
    123      -2.6226      2.00000
    124      -2.5358      2.00000
    125      -2.4785      2.00000
    126      -2.4232      2.00000
    127      -2.3661      2.00000
    128      -2.3338      2.00000
    129      -2.2978      2.00000
    130      -2.2733      2.00000
    131      -2.2434      2.00000
    132      -2.2124      2.00000
    133      -2.1745      2.00000
    134      -2.1129      2.00000
    135      -2.0784      2.00000
    136      -2.0487      2.00000
    137      -2.0133      2.00000
    138      -1.9910      2.00000
    139      -1.9610      2.00000
    140      -1.9286      2.00000
    141      -1.8612      2.00000
    142      -1.7999      2.00000
    143      -1.7549      2.00000
    144      -1.7378      2.00000
    145      -1.4825      2.00000
    146      -1.4483      2.00000
    147      -1.3471      2.00000
    148      -1.2880      2.00000
    149      -1.2334      2.00000
    150      -1.1692      2.00000
    151      -1.1340      2.00000
    152      -1.1052      2.00000
    153      -0.9557      2.00081
    154      -0.8919      2.01206
    155      -0.8304      2.05799
    156      -0.7746      2.02655
    157       3.5956      0.00000
    158       3.6409      0.00000
    159       3.7020      0.00000
    160       3.7617      0.00000
    161       3.8256      0.00000
    162       3.8757      0.00000
    163       3.9052      0.00000
    164       3.9479      0.00000
    165       4.1308      0.00000
    166       4.2149      0.00000
    167       4.2622      0.00000
    168       4.3311      0.00000
    169       5.0679      0.00000
    170       5.4355      0.00000
    171       5.5030      0.00000
    172       5.7122      0.00000
    173       5.8470      0.00000
    174       5.9907      0.00000
    175       6.0466      0.00000
    176       6.1660      0.00000
    177       6.3451      0.00000
    178       6.3961      0.00000
    179       6.4611      0.00000
    180       6.6034      0.00000
    181       7.0558      0.00000
    182       7.1049      0.00000
    183       7.2680      0.00000
    184       7.3398      0.00000
    185       7.6649      0.00000
    186       7.7632      0.00000
    187       7.8524      0.00000
    188       7.9512      0.00000
    189       8.0368      0.00000
    190       8.0685      0.00000
    191       8.1401      0.00000
    192       8.2192      0.00000
    193       8.3409      0.00000
    194       8.3686      0.00000
    195       8.4287      0.00000
    196       8.4780      0.00000
    197       8.6127      0.00000
    198       8.6648      0.00000
    199       8.8265      0.00000
    200       8.9434      0.00000
    201       9.0510      0.00000
    202       9.1140      0.00000
    203       9.1678      0.00000
    204       9.2753      0.00000
    205       9.3035      0.00000
    206       9.4121      0.00000
    207       9.5103      0.00000
    208       9.5719      0.00000
    209       9.6614      0.00000
    210       9.7454      0.00000
    211       9.8145      0.00000
    212       9.8982      0.00000
    213       9.9848      0.00000
    214      10.0329      0.00000
    215      10.1083      0.00000
    216      10.1508      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9661      2.00000
      4     -21.9526      2.00000
      5     -21.8781      2.00000
      6     -21.8761      2.00000
      7     -21.8426      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0353      2.00000
     14     -20.0331      2.00000
     15     -20.0321      2.00000
     16     -20.0316      2.00000
     17     -19.7783      2.00000
     18     -19.7494      2.00000
     19     -19.7000      2.00000
     20     -19.6828      2.00000
     21     -19.6026      2.00000
     22     -19.6016      2.00000
     23     -19.5472      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5009      2.00000
     27     -19.4688      2.00000
     28     -19.4640      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8353      2.00000
     34      -9.8055      2.00000
     35      -9.7553      2.00000
     36      -9.7151      2.00000
     37      -9.6360      2.00000
     38      -9.6258      2.00000
     39      -9.5840      2.00000
     40      -9.5578      2.00000
     41      -9.3832      2.00000
     42      -9.2970      2.00000
     43      -9.2625      2.00000
     44      -9.2195      2.00000
     45      -8.7178      2.00000
     46      -8.7061      2.00000
     47      -8.5845      2.00000
     48      -8.5756      2.00000
     49      -8.4111      2.00000
     50      -8.3598      2.00000
     51      -8.3023      2.00000
     52      -8.2770      2.00000
     53      -8.2106      2.00000
     54      -8.1342      2.00000
     55      -8.1128      2.00000
     56      -7.9862      2.00000
     57      -7.5383      2.00000
     58      -7.5193      2.00000
     59      -7.4924      2.00000
     60      -7.4694      2.00000
     61      -7.3986      2.00000
     62      -7.3755      2.00000
     63      -7.3628      2.00000
     64      -7.3446      2.00000
     65      -7.0974      2.00000
     66      -7.0903      2.00000
     67      -7.0758      2.00000
     68      -7.0464      2.00000
     69      -6.7524      2.00000
     70      -6.6881      2.00000
     71      -6.6777      2.00000
     72      -6.6443      2.00000
     73      -6.5743      2.00000
     74      -6.5546      2.00000
     75      -6.4767      2.00000
     76      -6.4294      2.00000
     77      -6.3224      2.00000
     78      -6.3092      2.00000
     79      -6.2452      2.00000
     80      -6.2018      2.00000
     81      -5.9883      2.00000
     82      -5.9262      2.00000
     83      -5.8107      2.00000
     84      -5.7785      2.00000
     85      -5.6411      2.00000
     86      -5.6083      2.00000
     87      -5.5736      2.00000
     88      -5.5395      2.00000
     89      -5.5030      2.00000
     90      -5.4847      2.00000
     91      -5.4170      2.00000
     92      -5.3655      2.00000
     93      -5.2238      2.00000
     94      -5.1641      2.00000
     95      -5.1190      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7762      2.00000
    100      -4.7383      2.00000
    101      -4.6966      2.00000
    102      -4.6694      2.00000
    103      -4.6253      2.00000
    104      -4.6130      2.00000
    105      -4.5837      2.00000
    106      -4.5140      2.00000
    107      -4.4628      2.00000
    108      -4.4263      2.00000
    109      -4.2661      2.00000
    110      -4.2484      2.00000
    111      -4.2409      2.00000
    112      -4.2167      2.00000
    113      -4.1152      2.00000
    114      -4.0409      2.00000
    115      -4.0113      2.00000
    116      -3.8819      2.00000
    117      -3.3345      2.00000
    118      -3.1311      2.00000
    119      -2.9354      2.00000
    120      -2.8810      2.00000
    121      -2.8043      2.00000
    122      -2.7640      2.00000
    123      -2.6224      2.00000
    124      -2.5358      2.00000
    125      -2.4783      2.00000
    126      -2.4233      2.00000
    127      -2.3661      2.00000
    128      -2.3338      2.00000
    129      -2.2978      2.00000
    130      -2.2733      2.00000
    131      -2.2435      2.00000
    132      -2.2125      2.00000
    133      -2.1745      2.00000
    134      -2.1129      2.00000
    135      -2.0784      2.00000
    136      -2.0479      2.00000
    137      -2.0134      2.00000
    138      -1.9908      2.00000
    139      -1.9610      2.00000
    140      -1.9284      2.00000
    141      -1.8610      2.00000
    142      -1.8003      2.00000
    143      -1.7547      2.00000
    144      -1.7387      2.00000
    145      -1.4825      2.00000
    146      -1.4481      2.00000
    147      -1.3477      2.00000
    148      -1.2881      2.00000
    149      -1.2330      2.00000
    150      -1.1691      2.00000
    151      -1.1342      2.00000
    152      -1.1052      2.00000
    153      -0.9557      2.00081
    154      -0.8919      2.01205
    155      -0.8302      2.05814
    156      -0.7746      2.02662
    157       3.5958      0.00000
    158       3.6407      0.00000
    159       3.7017      0.00000
    160       3.7618      0.00000
    161       3.8261      0.00000
    162       3.8755      0.00000
    163       3.9049      0.00000
    164       3.9481      0.00000
    165       4.1309      0.00000
    166       4.2147      0.00000
    167       4.2622      0.00000
    168       4.3311      0.00000
    169       5.0681      0.00000
    170       5.4355      0.00000
    171       5.5033      0.00000
    172       5.7112      0.00000
    173       5.8472      0.00000
    174       5.9910      0.00000
    175       6.0459      0.00000
    176       6.1659      0.00000
    177       6.3455      0.00000
    178       6.3965      0.00000
    179       6.4608      0.00000
    180       6.6037      0.00000
    181       7.0561      0.00000
    182       7.1050      0.00000
    183       7.2677      0.00000
    184       7.3399      0.00000
    185       7.6647      0.00000
    186       7.7628      0.00000
    187       7.8523      0.00000
    188       7.9510      0.00000
    189       8.0357      0.00000
    190       8.0692      0.00000
    191       8.1398      0.00000
    192       8.2211      0.00000
    193       8.3412      0.00000
    194       8.3690      0.00000
    195       8.4267      0.00000
    196       8.4784      0.00000
    197       8.6125      0.00000
    198       8.6647      0.00000
    199       8.8267      0.00000
    200       8.9431      0.00000
    201       9.0513      0.00000
    202       9.1141      0.00000
    203       9.1676      0.00000
    204       9.2750      0.00000
    205       9.3037      0.00000
    206       9.4123      0.00000
    207       9.5104      0.00000
    208       9.5718      0.00000
    209       9.6614      0.00000
    210       9.7460      0.00000
    211       9.8144      0.00000
    212       9.8992      0.00000
    213       9.9858      0.00000
    214      10.0334      0.00000
    215      10.1085      0.00000
    216      10.1508      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.512  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.028  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.028 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.764   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.165   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.165   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.705   0.000   2.578
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.626   0.043   0.000   0.669
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.940 131.261  39.663 249.864

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.52: real time    7.53
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.22262 -2965.56229 -3818.59441     0.28543     0.04072    -0.16182
  Hartree  3196.24750  3660.86232  3275.25903     0.07926     0.04777    -0.12014
  E(xc)   -1437.39007 -1434.99044 -1436.86553     0.00051     0.00046    -0.00077
  Local   -3194.43982 -4499.43429 -3310.16211    -0.32764    -0.12437     0.31139
  n-local  -948.33410  -979.38202  -965.25426    -0.00942    -0.00146     0.00150
  augment   313.69133   319.29487   317.86910     0.00270     0.00124    -0.00126
  Kinetic  5261.10726  5254.15627  5293.31400     0.01450    -0.00896     0.00803
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.85322     0.13816     0.75957     0.04533    -0.04459     0.03693
  in kB       1.78894     0.28969     1.59258     0.09504    -0.09350     0.07742
  external pressure =        1.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.909E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.205E-02 0.104E-02 -.142E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.211E-03 -.224E-03 0.443E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.142E-03 0.410E-03 -.608E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.211E-03 0.199E-03 0.597E-03
   0.833E+02 -.986E+02 -.105E+03   -.122E+03 0.912E+02 0.117E+03   0.392E+02 0.744E+01 -.117E+02   -.788E-03 0.205E-02 -.152E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.272E-03 0.104E-03 0.392E-03
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.154E-02 0.256E-03 -.959E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.123E-03 -.159E-03 0.672E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.364E-03 0.193E-03 -.142E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.436E-05 0.528E-03 0.130E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.366E-03 -.688E-03 -.709E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.256E-03 -.655E-04 0.927E-03
   -.641E+02 -.752E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.533E-04 0.316E-04 -.195E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.531E-03 0.383E-04 0.115E-02
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.682E-03 0.365E-03 -.773E-03
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.841E-04 0.205E-03 0.103E-02
   -.820E+02 -.160E+03 -.484E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.445E-03 -.967E-04 0.362E-03
   0.820E+02 0.160E+03 -.482E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.544E-04 0.130E-04 0.281E-03
   -.820E+02 0.160E+03 -.484E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.363E-03 -.800E-03 0.344E-03
   0.820E+02 -.160E+03 -.483E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.237E-03 -.176E-03 0.937E-04
   0.996E+01 -.161E+03 0.414E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.339E+02   0.982E-04 -.470E-03 0.111E-02
   -.999E+01 0.161E+03 0.415E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.338E+02   -.908E-03 -.604E-03 -.116E-02
   0.995E+01 0.161E+03 0.414E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   -.665E-04 -.542E-04 0.925E-03
   -.994E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   0.421E-03 0.314E-03 -.123E-02
   -.590E+02 0.814E+02 0.409E+02   0.634E+02 -.864E+02 -.449E+02   -.438E+01 0.492E+01 0.393E+01   -.216E-02 0.242E-02 -.213E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.922E-04 -.223E-03 0.485E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.496E-03 0.436E-03 -.705E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.192E-04 0.140E-03 0.568E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   -.323E-03 -.469E-03 -.695E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.131E-04 0.110E-03 0.518E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.152E-03 -.231E-03 -.527E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.225E-03 0.595E-04 0.481E-03
   -.271E+02 0.110E+03 -.467E+01   0.274E+02 -.118E+03 0.453E+01   -.289E+00 0.777E+01 0.151E+00   0.196E-03 0.313E-04 0.463E-03
   0.271E+02 -.110E+03 -.467E+01   -.274E+02 0.118E+03 0.452E+01   0.289E+00 -.777E+01 0.151E+00   -.221E-03 -.164E-03 -.283E-03
   -.271E+02 -.110E+03 -.467E+01   0.274E+02 0.118E+03 0.453E+01   -.289E+00 -.777E+01 0.151E+00   -.180E-03 -.209E-03 0.458E-03
   0.271E+02 0.110E+03 -.467E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   0.170E-03 0.603E-04 -.293E-03
   -.324E+02 0.357E+02 0.226E+02   0.355E+02 -.393E+02 -.254E+02   -.311E+01 0.367E+01 0.293E+01   -.598E-04 0.410E-04 -.713E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.286E-04 -.285E-04 0.174E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.844E-04 0.560E-04 -.137E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.635E-05 -.193E-05 0.136E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.103E-03 -.129E-03 -.137E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.471E-06 0.267E-04 0.878E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.869E-04 -.105E-03 -.148E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.153E-04 -.111E-04 0.119E-03
   -.709E+01 0.548E+02 -.742E+00   0.740E+01 -.605E+02 0.644E+00   -.312E+00 0.569E+01 0.946E-01   0.709E-04 0.937E-04 0.198E-03
   0.709E+01 -.548E+02 -.743E+00   -.740E+01 0.604E+02 0.645E+00   0.312E+00 -.569E+01 0.946E-01   -.226E-04 -.417E-04 -.115E-03
   -.709E+01 -.548E+02 -.743E+00   0.741E+01 0.604E+02 0.645E+00   -.312E+00 -.569E+01 0.946E-01   -.807E-04 0.488E-05 0.171E-03
   0.709E+01 0.548E+02 -.743E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   0.182E-04 0.387E-04 -.111E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.256E-04 -.114E-04 -.124E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.271E-04 0.269E-04 -.189E-05
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.101E-03 -.117E-03 0.583E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.333E-04 -.187E-04 0.742E-04
   0.360E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.144E-04 0.401E-04 -.113E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.948E-06 -.465E-05 -.480E-05
   0.361E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.212E-03 -.554E-04 0.117E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.193E-04 0.272E-04 0.366E-04
   -.389E+02 0.802E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.459E-04 0.207E-04 0.151E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.492E-04 -.908E-05 -.118E-03
   -.389E+02 -.802E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.118E-03 0.577E-05 0.201E-03
   0.389E+02 0.808E+00 -.191E+02   -.436E+02 -.180E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.282E-04 0.131E-03 -.137E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.134E-04 -.543E-04 0.108E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.766E-04 -.584E-05 -.512E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.303E-04 -.930E-04 0.233E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.980E-04 -.165E-04 -.201E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.156E-04 0.259E-04 0.132E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.394E-04 -.990E-04 -.107E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.300E-04 0.609E-04 0.316E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.839E-05 0.735E-04 -.247E-03
   -.511E+02 0.351E+00 0.463E+02   0.561E+02 0.109E+00 -.493E+02   -.495E+01 -.465E+00 0.294E+01   -.138E-03 0.119E-03 0.319E-03
   0.511E+02 -.349E+00 0.463E+02   -.561E+02 -.111E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.198E-03 -.222E-04 -.203E-03
   -.511E+02 -.355E+00 0.464E+02   0.560E+02 -.105E+00 -.493E+02   -.495E+01 0.465E+00 0.294E+01   0.627E-03 -.291E-03 0.748E-03
   0.511E+02 0.360E+00 0.464E+02   -.560E+02 0.998E-01 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.133E-03 0.256E-03 -.688E-04
   0.140E+03 0.201E+02 0.404E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.447E-04 0.422E-04 0.586E-03
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.153E-03 -.232E-03 -.227E-03
   0.140E+03 -.201E+02 0.406E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.219E-03 -.312E-03 0.132E-02
   -.140E+03 0.201E+02 0.405E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.261E-03 0.132E-03 -.592E-03
   -.310E+02 0.555E+01 -.116E+01   0.304E+02 -.570E+01 0.104E+01   0.640E+00 0.145E+00 0.116E+00   0.406E-03 0.244E-03 -.301E-02
   0.310E+02 -.555E+01 -.109E+01   -.304E+02 0.569E+01 0.967E+00   -.642E+00 -.145E+00 0.116E+00   0.309E-04 -.299E-05 0.205E-02
   -.310E+02 -.555E+01 -.116E+01   0.304E+02 0.570E+01 0.104E+01   0.643E+00 -.144E+00 0.117E+00   0.217E-03 -.326E-03 -.285E-02
   0.310E+02 0.555E+01 -.109E+01   -.304E+02 -.569E+01 0.972E+00   -.642E+00 0.145E+00 0.116E+00   0.358E-03 -.301E-04 0.159E-02
 -----------------------------------------------------------------------------------------------
   -.809E-01 0.855E-01 -.870E+02   -.203E-12 -.382E-12 0.963E-13   0.819E-01 -.889E-01 0.868E+02   -.137E-02 0.382E-02 -.416E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.004510     -0.010618      0.009272
      5.85174      4.41008      7.77832         0.008387     -0.000852      0.003069
      7.23227      0.58482      2.05292        -0.008134     -0.000743      0.002760
      1.49040      7.06570      7.77832         0.008379      0.000851      0.002339
      1.17849      1.78907      2.03720         0.007496      0.000911      0.009293
      7.54419      5.86146      7.76259         0.002011     -0.006440      0.002833
      5.53982      2.03619      2.03720        -0.001546     -0.006370      0.003083
      3.18285      5.61433      7.76259         0.002300      0.006446      0.001886
      3.88750      5.58035      0.47905        -0.001659      0.001404     -0.001480
      4.83517      2.07017      6.20445         0.001199     -0.001289     -0.001146
      8.24884      5.89543      0.47905        -0.001042     -0.001173     -0.000842
      0.47384      1.75509      6.20445         0.001723      0.001253     -0.001826
      2.19921      7.04183      0.44383         0.002535     -0.001543     -0.001254
      6.52346      0.60869      6.16923        -0.003050      0.000213     -0.000842
      6.56055      4.43396      0.44383         0.002906      0.000285     -0.000357
      2.16213      3.21657      6.16923        -0.002990     -0.000229     -0.001499
      4.95944      4.93485      3.06032         0.001968     -0.004443     -0.005696
      3.76324      2.71567      8.78572        -0.002001      0.004408     -0.006413
      0.59810      6.54093      3.06032         0.002068      0.004460     -0.006159
      8.12457      1.10959      8.78572        -0.001969     -0.004410     -0.006076
      4.40000      4.87738      5.22096        -0.000124     -0.006166      0.002256
      4.32268      2.77314     10.94636         0.000820      0.006694      0.001913
      0.03866      6.59841      5.22096        -0.000062      0.006102      0.003052
      8.68401      1.05212     10.94636         0.000086     -0.006304      0.001676
      2.37244      2.12406      1.73943         0.058635     -0.067540     -0.100019
      6.35023      5.52646      7.46483        -0.014601      0.016367     -0.013914
      6.73378      1.70120      1.73943         0.014002      0.016621     -0.013594
      1.98889      5.94933      7.46483        -0.014710     -0.016393     -0.014206
      2.81168      6.04831      0.95156        -0.005247     -0.007263      0.012977
      5.91099      1.60222      6.67695         0.005443      0.007523      0.013134
      7.17302      5.42748      0.95156        -0.005479      0.007131      0.013091
      1.54966      2.22304      6.67695         0.005490     -0.007545      0.013343
      4.70718      4.30298      4.13649        -0.000831      0.014331      0.005193
      4.01549      3.34754      9.86189         0.000895     -0.014497      0.005185
      0.34584      7.17281      4.13649        -0.000837     -0.014296      0.005375
      8.37683      0.47772      9.86189         0.000804      0.014476      0.005258
      2.98832      1.39735      1.16317        -0.059678      0.071503      0.073981
      5.73435      6.25318      6.89606         0.000986     -0.002195      0.001067
      7.34966      2.42791      1.17067        -0.000962     -0.002137      0.000954
      1.37301      5.22261      6.89606         0.000994      0.002184      0.001043
      2.37727      5.57205      1.85315         0.000156      0.001246     -0.000390
      6.34540      2.07847      7.57855        -0.000288     -0.001140     -0.000518
      6.73861      5.90374      1.85315         0.000286     -0.001127     -0.000497
      1.98406      1.74679      7.57855        -0.000272      0.001127     -0.000535
      4.76269      3.19589      4.11436        -0.000173      0.000977     -0.001227
      3.95998      4.45464      9.83976         0.000176     -0.000951     -0.001190
      0.40136      0.62937      4.11436        -0.000164     -0.000971     -0.001249
      8.32132      7.02115      9.83976         0.000193      0.000926     -0.001245
      0.71609      4.85159      3.46300        -0.000760      0.002507      0.001515
      8.00658      2.79893      9.18840         0.000763     -0.002414      0.001392
      5.07743      6.62420      3.46300        -0.000779     -0.002321      0.001378
      3.64524      1.02633      9.18840         0.000744      0.002483      0.001300
      0.74117      3.15247      3.13074        -0.002572      0.007345      0.008613
      7.98150      4.49805      8.85614         0.002840     -0.007597      0.007869
      5.10251      0.67279      3.13074        -0.003129     -0.007527      0.007619
      3.62016      6.97773      8.85614         0.002766      0.007479      0.007764
      1.38574      3.72703      4.60455        -0.002620      0.002564     -0.007050
      7.33694      3.92350     10.32994         0.002713     -0.002693     -0.006949
      5.74708      0.09823      4.60455        -0.002778     -0.002735     -0.007009
      2.97560      7.55229     10.32994         0.002657      0.002478     -0.007245
      7.95018      4.68042      4.99747         0.003614     -0.003821     -0.001581
      0.77249      2.97011     10.72287        -0.003528      0.003785     -0.001564
      3.58884      6.79537      4.99747         0.003657      0.003890     -0.001568
      5.13383      0.85515     10.72287        -0.003425     -0.003800     -0.001579
      8.13240      3.03149      5.17369        -0.000607      0.006739     -0.003866
      0.59027      4.61903     10.89909         0.000627     -0.006769     -0.003870
      3.77106      0.79377      5.17369        -0.000667     -0.006815     -0.003907
      4.95161      6.85675     10.89909         0.000681      0.006714     -0.003821
      0.63090      3.88174      3.88237         0.009170     -0.005239     -0.001630
      8.09177      3.76879      9.60776        -0.009282      0.005348     -0.001374
      4.99224      7.59405      3.88237         0.009190      0.005405     -0.001580
      3.73043      0.05648      9.60776        -0.009250     -0.005353     -0.001333
      8.04581      3.79255      4.47702        -0.010746     -0.004156      0.003189
      0.67686      3.85797     10.20242         0.010625      0.004146      0.003552
      3.68447      0.03271      4.47702        -0.010488      0.004162      0.003791
      5.03820      7.61781     10.20242         0.010661     -0.004177      0.003145
      4.72373      3.82033      1.26521         0.000912      0.000318     -0.001823
      3.99894      3.83020      6.99060        -0.000604     -0.000644     -0.001708
      0.36239      0.00493      1.26521         0.000615     -0.000770     -0.001777
      8.36028      7.64559      6.99060        -0.000612      0.000665     -0.001753
 -----------------------------------------------------------------------------------
    total drift:                               -0.000401      0.000479     -0.158392


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62165507 eV

  energy  without entropy=     -482.63891415  energy(sigma->0) =     -482.62740810

 d Force =-0.1824107E-04[-0.111E-02, 0.107E-02]  d Energy = 0.1213882E-04-0.304E-04
 d Force = 0.3805723E+00[ 0.382E+00, 0.380E+00]  d Ewald  = 0.3806057E+00-0.334E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  36/ 66
  Displacement:        2/  2
  Total:              72/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.03: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   40.65: real time   40.76


----------------------------------------- Iteration   74(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.01
     EDDAV:  cpu time    4.99: real time    4.99
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.08: real time    5.09

 eigenvalue-minimisations  :  4128
 total energy-change (2. order) :-0.7366481E-04  (-0.3553627E-02)
 number of electron     312.0020670 magnetization 
 augmentation part       51.5868804 magnetization 

 Broyden mixing:
  rms(total) = 0.73622E-02    rms(broyden)= 0.73532E-02
  rms(prec ) = 0.84217E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.93818214
  -Hartree energ DENC   =    -10132.56101204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33519330
  PAW double counting   =     28140.63103114   -28901.77023197
  entropy T*S    EENTRO =         0.01723983
  eigenvalues    EBANDS =     -2544.72496558
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62172898 eV

  energy without entropy =     -482.63896882  energy(sigma->0) =     -482.62747560


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   74(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.43: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.51: real time    5.52

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.3578031E-04  (-0.3023872E-04)
 number of electron     312.0020670 magnetization 
 augmentation part       51.5871989 magnetization 

 Broyden mixing:
  rms(total) = 0.42195E-02    rms(broyden)= 0.42186E-02
  rms(prec ) = 0.47574E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0206
  2.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.93818214
  -Hartree energ DENC   =    -10132.60148275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33815036
  PAW double counting   =     28141.65259068   -28902.79102850
  entropy T*S    EENTRO =         0.01724804
  eigenvalues    EBANDS =     -2544.68818737
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62169320 eV

  energy without entropy =     -482.63894124  energy(sigma->0) =     -482.62744255


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   74(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.70: real time    5.70
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.78: real time    5.79

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.1529831E-04  (-0.6303528E-05)
 number of electron     312.0020670 magnetization 
 augmentation part       51.5870789 magnetization 

 Broyden mixing:
  rms(total) = 0.85993E-03    rms(broyden)= 0.85924E-03
  rms(prec ) = 0.10232E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5675
  0.9636  2.1715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.93818214
  -Hartree energ DENC   =    -10132.67155036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34278320
  PAW double counting   =     28142.48666389   -28903.62962910
  entropy T*S    EENTRO =         0.01723231
  eigenvalues    EBANDS =     -2544.61819419
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62167791 eV

  energy without entropy =     -482.63891022  energy(sigma->0) =     -482.62742201


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   74(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.64: real time    5.64
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.71: real time    5.73

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) :-0.9389123E-07  (-0.1049418E-05)
 number of electron     312.0020670 magnetization 
 augmentation part       51.5870393 magnetization 

 Broyden mixing:
  rms(total) = 0.50715E-03    rms(broyden)= 0.50700E-03
  rms(prec ) = 0.58184E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4101
  2.2479  0.9912  0.9912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.93818214
  -Hartree energ DENC   =    -10132.67244720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34285797
  PAW double counting   =     28142.61208828   -28903.75423735
  entropy T*S    EENTRO =         0.01723234
  eigenvalues    EBANDS =     -2544.61818838
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62167800 eV

  energy without entropy =     -482.63891034  energy(sigma->0) =     -482.62742211


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   74(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.42: real time    6.42
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.45: real time    6.47

 eigenvalue-minimisations  :  5520
 total energy-change (2. order) : 0.1645694E-06  (-0.1352626E-06)
 number of electron     312.0020670 magnetization 
 augmentation part       51.5870393 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.93818214
  -Hartree energ DENC   =    -10132.66726579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34251086
  PAW double counting   =     28142.73718695   -28903.87927198
  entropy T*S    EENTRO =         0.01723563
  eigenvalues    EBANDS =     -2544.62308985
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62167784 eV

  energy without entropy =     -482.63891347  energy(sigma->0) =     -482.62742305


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8699
   2-  1s   -505.8692
   3-  1s   -505.8693
   4-  1s   -505.8692
   5-  1s   -506.0271
   6-  1s   -506.0269
   7-  1s   -506.0271
   8-  1s   -506.0269
   9-  1s   -506.0280
  10-  1s   -506.0321
  11-  1s   -506.0318
  12-  1s   -506.0319
  13-  1s   -506.1491
  14-  1s   -506.1469
  15-  1s   -506.1468
  16-  1s   -506.1469
  17-  1s   -505.9747
  18-  1s   -505.9739
  19-  1s   -505.9728
  20-  1s   -505.9741
  21-  1s   -505.9167
  22-  1s   -505.9162
  23-  1s   -505.9157
  24-  1s   -505.9165
  25-  1s   -267.2574
  26-  1s   -267.2572
  27-  1s   -267.2574
  28-  1s   -267.2572
  29-  1s   -267.3672
  30-  1s   -267.3741
  31-  1s   -267.3740
  32-  1s   -267.3741
  33-  1s   -267.2757
  34-  1s   -267.2749
  35-  1s   -267.2743
  36-  1s   -267.2752
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3141
  70-  1s   -378.3145
  71-  1s   -378.3146
  72-  1s   -378.3146
  73-  1s   -376.6139
  74-  1s   -376.6142
  75-  1s   -376.6142
  76-  1s   -376.6138
  77-  1s  -9518.5432  2s  -1151.9873  2p   -997.6375  3s   -123.5717  3p    -77.7691
     
  78-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5718  3p    -77.7691
     
  79-  1s  -9518.5429  2s  -1151.9869  2p   -997.6372  3s   -123.5714  3p    -77.7688
     
  80-  1s  -9518.5432  2s  -1151.9873  2p   -997.6375  3s   -123.5716  3p    -77.7690
     

 E-fermi :  -0.6833     XC(G=0):  -8.6683     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0696      2.00000
      2     -22.0260      2.00000
      3     -21.9417      2.00000
      4     -21.9398      2.00000
      5     -21.8684      2.00000
      6     -21.8677      2.00000
      7     -21.8350      2.00000
      8     -21.8230      2.00000
      9     -21.8086      2.00000
     10     -21.7902      2.00000
     11     -21.7844      2.00000
     12     -21.7673      2.00000
     13     -20.0416      2.00000
     14     -20.0344      2.00000
     15     -20.0317      2.00000
     16     -20.0311      2.00000
     17     -19.8456      2.00000
     18     -19.7950      2.00000
     19     -19.6584      2.00000
     20     -19.6540      2.00000
     21     -19.5994      2.00000
     22     -19.5810      2.00000
     23     -19.5561      2.00000
     24     -19.5424      2.00000
     25     -19.5183      2.00000
     26     -19.4684      2.00000
     27     -19.4674      2.00000
     28     -19.4651      2.00000
     29     -14.4693      2.00000
     30     -14.4683      2.00000
     31     -14.4617      2.00000
     32     -14.4609      2.00000
     33      -9.9379      2.00000
     34      -9.8843      2.00000
     35      -9.8652      2.00000
     36      -9.8062      2.00000
     37      -9.7416      2.00000
     38      -9.6709      2.00000
     39      -9.5980      2.00000
     40      -9.5922      2.00000
     41      -9.2711      2.00000
     42      -9.1526      2.00000
     43      -9.1302      2.00000
     44      -9.0402      2.00000
     45      -8.5985      2.00000
     46      -8.5968      2.00000
     47      -8.5918      2.00000
     48      -8.5708      2.00000
     49      -8.5233      2.00000
     50      -8.5220      2.00000
     51      -8.2624      2.00000
     52      -8.2459      2.00000
     53      -8.2325      2.00000
     54      -8.2249      2.00000
     55      -7.8152      2.00000
     56      -7.6449      2.00000
     57      -7.6287      2.00000
     58      -7.6100      2.00000
     59      -7.5383      2.00000
     60      -7.4430      2.00000
     61      -7.4296      2.00000
     62      -7.4200      2.00000
     63      -7.3521      2.00000
     64      -7.3364      2.00000
     65      -7.1527      2.00000
     66      -7.1367      2.00000
     67      -7.1294      2.00000
     68      -7.0486      2.00000
     69      -6.8059      2.00000
     70      -6.7698      2.00000
     71      -6.7393      2.00000
     72      -6.7286      2.00000
     73      -6.6528      2.00000
     74      -6.5495      2.00000
     75      -6.4863      2.00000
     76      -6.3978      2.00000
     77      -6.2657      2.00000
     78      -6.2071      2.00000
     79      -6.1106      2.00000
     80      -6.0832      2.00000
     81      -6.0537      2.00000
     82      -5.9079      2.00000
     83      -5.7575      2.00000
     84      -5.7157      2.00000
     85      -5.6815      2.00000
     86      -5.5978      2.00000
     87      -5.5753      2.00000
     88      -5.5554      2.00000
     89      -5.4953      2.00000
     90      -5.4483      2.00000
     91      -5.4179      2.00000
     92      -5.4025      2.00000
     93      -5.3017      2.00000
     94      -5.2338      2.00000
     95      -5.1431      2.00000
     96      -5.0658      2.00000
     97      -4.9867      2.00000
     98      -4.9594      2.00000
     99      -4.8246      2.00000
    100      -4.7698      2.00000
    101      -4.7548      2.00000
    102      -4.6333      2.00000
    103      -4.5853      2.00000
    104      -4.5692      2.00000
    105      -4.5182      2.00000
    106      -4.4821      2.00000
    107      -4.4393      2.00000
    108      -4.4192      2.00000
    109      -4.2606      2.00000
    110      -4.2432      2.00000
    111      -4.2036      2.00000
    112      -4.1353      2.00000
    113      -4.0992      2.00000
    114      -3.8959      2.00000
    115      -3.7725      2.00000
    116      -3.7675      2.00000
    117      -3.7467      2.00000
    118      -3.3498      2.00000
    119      -2.9821      2.00000
    120      -2.8443      2.00000
    121      -2.8103      2.00000
    122      -2.7219      2.00000
    123      -2.6721      2.00000
    124      -2.6622      2.00000
    125      -2.5902      2.00000
    126      -2.5055      2.00000
    127      -2.4765      2.00000
    128      -2.4440      2.00000
    129      -2.3614      2.00000
    130      -2.3131      2.00000
    131      -2.2923      2.00000
    132      -2.2894      2.00000
    133      -2.2027      2.00000
    134      -2.1681      2.00000
    135      -2.1078      2.00000
    136      -2.0876      2.00000
    137      -2.0762      2.00000
    138      -2.0561      2.00000
    139      -1.8705      2.00000
    140      -1.8648      2.00000
    141      -1.8267      2.00000
    142      -1.6540      2.00000
    143      -1.6418      2.00000
    144      -1.6302      2.00000
    145      -1.3529      2.00000
    146      -1.3061      2.00000
    147      -1.3060      2.00000
    148      -1.2422      2.00000
    149      -1.2414      2.00000
    150      -1.2144      2.00000
    151      -1.1646      2.00000
    152      -1.0576      2.00000
    153      -1.0277      2.00001
    154      -0.8156      2.06833
    155      -0.7469      1.87100
    156      -0.6972      1.23224
    157       3.5923      0.00000
    158       3.6312      0.00000
    159       3.6915      0.00000
    160       3.7628      0.00000
    161       3.7822      0.00000
    162       3.8889      0.00000
    163       4.0243      0.00000
    164       4.0731      0.00000
    165       4.1129      0.00000
    166       4.1258      0.00000
    167       4.2116      0.00000
    168       4.3917      0.00000
    169       4.6192      0.00000
    170       5.1042      0.00000
    171       5.7018      0.00000
    172       5.8618      0.00000
    173       6.0745      0.00000
    174       6.1392      0.00000
    175       6.3203      0.00000
    176       6.3984      0.00000
    177       6.5798      0.00000
    178       6.5969      0.00000
    179       6.7144      0.00000
    180       6.7668      0.00000
    181       6.8682      0.00000
    182       7.1125      0.00000
    183       7.1335      0.00000
    184       7.4111      0.00000
    185       7.4689      0.00000
    186       7.6099      0.00000
    187       7.7298      0.00000
    188       7.7437      0.00000
    189       7.8681      0.00000
    190       7.9212      0.00000
    191       8.0118      0.00000
    192       8.2317      0.00000
    193       8.2333      0.00000
    194       8.2650      0.00000
    195       8.3175      0.00000
    196       8.4377      0.00000
    197       8.5587      0.00000
    198       8.7082      0.00000
    199       8.7357      0.00000
    200       8.7647      0.00000
    201       8.9245      0.00000
    202       9.0868      0.00000
    203       9.2603      0.00000
    204       9.2761      0.00000
    205       9.2804      0.00000
    206       9.3799      0.00000
    207       9.4437      0.00000
    208       9.5957      0.00000
    209       9.7455      0.00000
    210       9.7467      0.00000
    211       9.7619      0.00000
    212       9.9048      0.00000
    213       9.9974      0.00000
    214      10.1728      0.00000
    215      10.1802      0.00000
    216      10.1926      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0048      2.00000
      3     -21.9829      2.00000
      4     -21.9604      2.00000
      5     -21.8562      2.00000
      6     -21.8538      2.00000
      7     -21.8360      2.00000
      8     -21.8295      2.00000
      9     -21.8070      2.00000
     10     -21.7998      2.00000
     11     -21.7817      2.00000
     12     -21.7716      2.00000
     13     -20.0387      2.00000
     14     -20.0341      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8037      2.00000
     18     -19.7601      2.00000
     19     -19.7129      2.00000
     20     -19.6908      2.00000
     21     -19.5783      2.00000
     22     -19.5606      2.00000
     23     -19.5501      2.00000
     24     -19.5418      2.00000
     25     -19.5152      2.00000
     26     -19.4890      2.00000
     27     -19.4733      2.00000
     28     -19.4718      2.00000
     29     -14.4674      2.00000
     30     -14.4662      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9218      2.00000
     34      -9.8921      2.00000
     35      -9.8398      2.00000
     36      -9.8108      2.00000
     37      -9.7196      2.00000
     38      -9.6567      2.00000
     39      -9.6433      2.00000
     40      -9.6186      2.00000
     41      -9.2400      2.00000
     42      -9.1821      2.00000
     43      -9.0576      2.00000
     44      -9.0255      2.00000
     45      -8.6123      2.00000
     46      -8.6029      2.00000
     47      -8.5882      2.00000
     48      -8.5782      2.00000
     49      -8.4777      2.00000
     50      -8.4175      2.00000
     51      -8.3005      2.00000
     52      -8.2592      2.00000
     53      -8.2441      2.00000
     54      -8.1911      2.00000
     55      -8.1112      2.00000
     56      -7.9654      2.00000
     57      -7.5914      2.00000
     58      -7.5274      2.00000
     59      -7.4526      2.00000
     60      -7.4187      2.00000
     61      -7.4183      2.00000
     62      -7.3912      2.00000
     63      -7.3868      2.00000
     64      -7.3551      2.00000
     65      -7.1429      2.00000
     66      -7.1296      2.00000
     67      -7.0800      2.00000
     68      -7.0574      2.00000
     69      -6.7839      2.00000
     70      -6.7304      2.00000
     71      -6.6838      2.00000
     72      -6.6362      2.00000
     73      -6.5886      2.00000
     74      -6.5630      2.00000
     75      -6.4224      2.00000
     76      -6.3955      2.00000
     77      -6.3060      2.00000
     78      -6.2468      2.00000
     79      -6.2128      2.00000
     80      -6.1388      2.00000
     81      -5.9829      2.00000
     82      -5.8489      2.00000
     83      -5.8427      2.00000
     84      -5.7270      2.00000
     85      -5.6901      2.00000
     86      -5.6157      2.00000
     87      -5.5825      2.00000
     88      -5.5567      2.00000
     89      -5.5082      2.00000
     90      -5.4914      2.00000
     91      -5.4289      2.00000
     92      -5.4172      2.00000
     93      -5.1948      2.00000
     94      -5.1612      2.00000
     95      -5.1483      2.00000
     96      -5.0745      2.00000
     97      -4.8651      2.00000
     98      -4.8112      2.00000
     99      -4.7857      2.00000
    100      -4.6901      2.00000
    101      -4.6794      2.00000
    102      -4.6265      2.00000
    103      -4.6242      2.00000
    104      -4.5685      2.00000
    105      -4.5651      2.00000
    106      -4.5116      2.00000
    107      -4.4950      2.00000
    108      -4.4376      2.00000
    109      -4.2508      2.00000
    110      -4.2289      2.00000
    111      -4.1596      2.00000
    112      -4.1435      2.00000
    113      -4.1034      2.00000
    114      -4.0450      2.00000
    115      -4.0238      2.00000
    116      -3.9783      2.00000
    117      -3.6306      2.00000
    118      -3.2885      2.00000
    119      -3.2717      2.00000
    120      -3.1070      2.00000
    121      -2.6446      2.00000
    122      -2.6420      2.00000
    123      -2.5921      2.00000
    124      -2.5396      2.00000
    125      -2.4781      2.00000
    126      -2.4319      2.00000
    127      -2.3998      2.00000
    128      -2.3957      2.00000
    129      -2.3097      2.00000
    130      -2.2704      2.00000
    131      -2.2413      2.00000
    132      -2.2004      2.00000
    133      -2.1938      2.00000
    134      -2.1643      2.00000
    135      -2.1446      2.00000
    136      -2.1199      2.00000
    137      -2.0771      2.00000
    138      -2.0136      2.00000
    139      -1.9758      2.00000
    140      -1.8604      2.00000
    141      -1.8551      2.00000
    142      -1.7265      2.00000
    143      -1.6653      2.00000
    144      -1.6594      2.00000
    145      -1.3647      2.00000
    146      -1.2939      2.00000
    147      -1.2858      2.00000
    148      -1.2707      2.00000
    149      -1.1881      2.00000
    150      -1.1799      2.00000
    151      -1.0920      2.00000
    152      -1.0397      2.00001
    153      -0.9926      2.00011
    154      -0.9056      2.00729
    155      -0.8503      2.03971
    156      -0.8219      2.06455
    157       3.6024      0.00000
    158       3.6734      0.00000
    159       3.7483      0.00000
    160       3.8149      0.00000
    161       3.8479      0.00000
    162       3.8714      0.00000
    163       3.9507      0.00000
    164       3.9859      0.00000
    165       4.0917      0.00000
    166       4.1527      0.00000
    167       4.2195      0.00000
    168       4.3334      0.00000
    169       4.8232      0.00000
    170       5.2869      0.00000
    171       5.2948      0.00000
    172       5.6496      0.00000
    173       6.0302      0.00000
    174       6.0926      0.00000
    175       6.2628      0.00000
    176       6.3022      0.00000
    177       6.5863      0.00000
    178       6.6039      0.00000
    179       6.7462      0.00000
    180       6.8542      0.00000
    181       6.9325      0.00000
    182       7.0521      0.00000
    183       7.1400      0.00000
    184       7.2963      0.00000
    185       7.4428      0.00000
    186       7.5843      0.00000
    187       7.6262      0.00000
    188       7.8732      0.00000
    189       7.9657      0.00000
    190       7.9951      0.00000
    191       8.1640      0.00000
    192       8.1980      0.00000
    193       8.3448      0.00000
    194       8.4221      0.00000
    195       8.4665      0.00000
    196       8.5283      0.00000
    197       8.6290      0.00000
    198       8.7012      0.00000
    199       8.7915      0.00000
    200       8.9025      0.00000
    201       9.0016      0.00000
    202       9.1244      0.00000
    203       9.1628      0.00000
    204       9.2244      0.00000
    205       9.2477      0.00000
    206       9.2977      0.00000
    207       9.3237      0.00000
    208       9.5389      0.00000
    209       9.6527      0.00000
    210       9.7185      0.00000
    211       9.9641      0.00000
    212      10.0208      0.00000
    213      10.0679      0.00000
    214      10.0992      0.00000
    215      10.1432      0.00000
    216      10.1591      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0118      2.00000
      3     -21.9327      2.00000
      4     -21.9312      2.00000
      5     -21.9006      2.00000
      6     -21.8936      2.00000
      7     -21.8293      2.00000
      8     -21.8240      2.00000
      9     -21.8070      2.00000
     10     -21.7992      2.00000
     11     -21.7890      2.00000
     12     -21.7740      2.00000
     13     -20.0365      2.00000
     14     -20.0328      2.00000
     15     -20.0319      2.00000
     16     -20.0317      2.00000
     17     -19.8130      2.00000
     18     -19.7780      2.00000
     19     -19.6555      2.00000
     20     -19.6462      2.00000
     21     -19.6375      2.00000
     22     -19.6327      2.00000
     23     -19.5345      2.00000
     24     -19.5306      2.00000
     25     -19.4989      2.00000
     26     -19.4781      2.00000
     27     -19.4732      2.00000
     28     -19.4711      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4631      2.00000
     32     -14.4627      2.00000
     33      -9.8464      2.00000
     34      -9.7955      2.00000
     35      -9.7745      2.00000
     36      -9.7084      2.00000
     37      -9.6744      2.00000
     38      -9.6382      2.00000
     39      -9.5737      2.00000
     40      -9.5273      2.00000
     41      -9.4229      2.00000
     42      -9.2928      2.00000
     43      -9.2451      2.00000
     44      -9.2046      2.00000
     45      -8.7073      2.00000
     46      -8.6968      2.00000
     47      -8.5781      2.00000
     48      -8.5749      2.00000
     49      -8.4448      2.00000
     50      -8.4291      2.00000
     51      -8.2649      2.00000
     52      -8.2584      2.00000
     53      -8.2121      2.00000
     54      -8.1845      2.00000
     55      -8.0541      2.00000
     56      -7.9384      2.00000
     57      -7.5544      2.00000
     58      -7.5186      2.00000
     59      -7.4890      2.00000
     60      -7.4623      2.00000
     61      -7.4231      2.00000
     62      -7.3795      2.00000
     63      -7.3592      2.00000
     64      -7.3425      2.00000
     65      -7.1018      2.00000
     66      -7.0996      2.00000
     67      -7.0728      2.00000
     68      -7.0377      2.00000
     69      -6.7312      2.00000
     70      -6.6750      2.00000
     71      -6.6705      2.00000
     72      -6.6220      2.00000
     73      -6.5949      2.00000
     74      -6.5839      2.00000
     75      -6.4891      2.00000
     76      -6.4870      2.00000
     77      -6.3050      2.00000
     78      -6.3006      2.00000
     79      -6.2254      2.00000
     80      -6.2186      2.00000
     81      -6.0020      2.00000
     82      -5.9203      2.00000
     83      -5.7782      2.00000
     84      -5.7513      2.00000
     85      -5.6538      2.00000
     86      -5.5926      2.00000
     87      -5.5795      2.00000
     88      -5.5471      2.00000
     89      -5.5111      2.00000
     90      -5.4606      2.00000
     91      -5.4116      2.00000
     92      -5.3731      2.00000
     93      -5.2123      2.00000
     94      -5.1965      2.00000
     95      -5.0997      2.00000
     96      -5.0973      2.00000
     97      -4.8521      2.00000
     98      -4.8306      2.00000
     99      -4.7711      2.00000
    100      -4.7234      2.00000
    101      -4.6762      2.00000
    102      -4.6628      2.00000
    103      -4.6123      2.00000
    104      -4.5614      2.00000
    105      -4.5479      2.00000
    106      -4.5124      2.00000
    107      -4.4852      2.00000
    108      -4.4492      2.00000
    109      -4.2618      2.00000
    110      -4.2407      2.00000
    111      -4.2061      2.00000
    112      -4.2027      2.00000
    113      -4.1598      2.00000
    114      -4.0606      2.00000
    115      -4.0585      2.00000
    116      -4.0023      2.00000
    117      -3.4909      2.00000
    118      -3.2128      2.00000
    119      -3.0640      2.00000
    120      -2.9917      2.00000
    121      -2.6185      2.00000
    122      -2.6127      2.00000
    123      -2.5434      2.00000
    124      -2.5340      2.00000
    125      -2.4466      2.00000
    126      -2.4230      2.00000
    127      -2.4093      2.00000
    128      -2.3028      2.00000
    129      -2.3018      2.00000
    130      -2.2638      2.00000
    131      -2.2497      2.00000
    132      -2.1938      2.00000
    133      -2.1837      2.00000
    134      -2.1646      2.00000
    135      -2.1169      2.00000
    136      -2.1052      2.00000
    137      -2.0172      2.00000
    138      -2.0169      2.00000
    139      -1.9464      2.00000
    140      -1.9214      2.00000
    141      -1.8361      2.00000
    142      -1.8179      2.00000
    143      -1.7747      2.00000
    144      -1.7219      2.00000
    145      -1.4765      2.00000
    146      -1.4474      2.00000
    147      -1.2750      2.00000
    148      -1.2674      2.00000
    149      -1.1786      2.00000
    150      -1.1452      2.00000
    151      -1.0648      2.00000
    152      -1.0285      2.00001
    153      -1.0066      2.00005
    154      -0.8852      2.01505
    155      -0.8639      2.02838
    156      -0.8228      2.06389
    157       3.5482      0.00000
    158       3.5727      0.00000
    159       3.7213      0.00000
    160       3.7603      0.00000
    161       3.8017      0.00000
    162       3.8603      0.00000
    163       3.9230      0.00000
    164       3.9592      0.00000
    165       4.1970      0.00000
    166       4.2068      0.00000
    167       4.2893      0.00000
    168       4.3674      0.00000
    169       4.9104      0.00000
    170       5.3495      0.00000
    171       5.5834      0.00000
    172       5.7686      0.00000
    173       6.0289      0.00000
    174       6.1446      0.00000
    175       6.1579      0.00000
    176       6.3180      0.00000
    177       6.3363      0.00000
    178       6.4100      0.00000
    179       6.5731      0.00000
    180       6.7108      0.00000
    181       6.9487      0.00000
    182       6.9764      0.00000
    183       7.1233      0.00000
    184       7.1963      0.00000
    185       7.6629      0.00000
    186       7.6812      0.00000
    187       7.8123      0.00000
    188       7.9212      0.00000
    189       7.9339      0.00000
    190       8.0564      0.00000
    191       8.0922      0.00000
    192       8.1285      0.00000
    193       8.2227      0.00000
    194       8.2395      0.00000
    195       8.3938      0.00000
    196       8.5065      0.00000
    197       8.5414      0.00000
    198       8.6671      0.00000
    199       8.8128      0.00000
    200       8.8993      0.00000
    201       8.9011      0.00000
    202       9.0846      0.00000
    203       9.1813      0.00000
    204       9.2048      0.00000
    205       9.2538      0.00000
    206       9.4721      0.00000
    207       9.5548      0.00000
    208       9.6826      0.00000
    209       9.7517      0.00000
    210       9.8045      0.00000
    211       9.8842      0.00000
    212       9.9226      0.00000
    213       9.9922      0.00000
    214      10.0897      0.00000
    215      10.1244      0.00000
    216      10.2180      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9525      2.00000
      5     -21.8782      2.00000
      6     -21.8761      2.00000
      7     -21.8425      2.00000
      8     -21.8356      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7852      2.00000
     12     -21.7759      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0316      2.00000
     17     -19.7781      2.00000
     18     -19.7492      2.00000
     19     -19.6999      2.00000
     20     -19.6826      2.00000
     21     -19.6025      2.00000
     22     -19.6016      2.00000
     23     -19.5470      2.00000
     24     -19.5451      2.00000
     25     -19.5063      2.00000
     26     -19.5008      2.00000
     27     -19.4689      2.00000
     28     -19.4639      2.00000
     29     -14.4661      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8372      2.00000
     34      -9.8058      2.00000
     35      -9.7559      2.00000
     36      -9.7182      2.00000
     37      -9.6382      2.00000
     38      -9.6266      2.00000
     39      -9.5852      2.00000
     40      -9.5600      2.00000
     41      -9.3856      2.00000
     42      -9.2988      2.00000
     43      -9.2666      2.00000
     44      -9.2211      2.00000
     45      -8.7180      2.00000
     46      -8.7062      2.00000
     47      -8.5846      2.00000
     48      -8.5761      2.00000
     49      -8.4113      2.00000
     50      -8.3598      2.00000
     51      -8.3027      2.00000
     52      -8.2777      2.00000
     53      -8.2112      2.00000
     54      -8.1354      2.00000
     55      -8.1139      2.00000
     56      -7.9869      2.00000
     57      -7.5390      2.00000
     58      -7.5194      2.00000
     59      -7.4927      2.00000
     60      -7.4698      2.00000
     61      -7.3989      2.00000
     62      -7.3763      2.00000
     63      -7.3637      2.00000
     64      -7.3449      2.00000
     65      -7.0980      2.00000
     66      -7.0907      2.00000
     67      -7.0760      2.00000
     68      -7.0473      2.00000
     69      -6.7524      2.00000
     70      -6.6884      2.00000
     71      -6.6774      2.00000
     72      -6.6446      2.00000
     73      -6.5744      2.00000
     74      -6.5547      2.00000
     75      -6.4767      2.00000
     76      -6.4300      2.00000
     77      -6.3229      2.00000
     78      -6.3089      2.00000
     79      -6.2450      2.00000
     80      -6.2016      2.00000
     81      -5.9884      2.00000
     82      -5.9265      2.00000
     83      -5.8112      2.00000
     84      -5.7785      2.00000
     85      -5.6411      2.00000
     86      -5.6084      2.00000
     87      -5.5738      2.00000
     88      -5.5398      2.00000
     89      -5.5033      2.00000
     90      -5.4848      2.00000
     91      -5.4171      2.00000
     92      -5.3654      2.00000
     93      -5.2238      2.00000
     94      -5.1641      2.00000
     95      -5.1189      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7762      2.00000
    100      -4.7385      2.00000
    101      -4.6966      2.00000
    102      -4.6693      2.00000
    103      -4.6252      2.00000
    104      -4.6129      2.00000
    105      -4.5835      2.00000
    106      -4.5139      2.00000
    107      -4.4627      2.00000
    108      -4.4263      2.00000
    109      -4.2660      2.00000
    110      -4.2482      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1152      2.00000
    114      -4.0409      2.00000
    115      -4.0112      2.00000
    116      -3.8818      2.00000
    117      -3.3345      2.00000
    118      -3.1310      2.00000
    119      -2.9354      2.00000
    120      -2.8812      2.00000
    121      -2.8043      2.00000
    122      -2.7638      2.00000
    123      -2.6223      2.00000
    124      -2.5358      2.00000
    125      -2.4782      2.00000
    126      -2.4231      2.00000
    127      -2.3661      2.00000
    128      -2.3338      2.00000
    129      -2.2977      2.00000
    130      -2.2731      2.00000
    131      -2.2434      2.00000
    132      -2.2124      2.00000
    133      -2.1746      2.00000
    134      -2.1128      2.00000
    135      -2.0783      2.00000
    136      -2.0485      2.00000
    137      -2.0133      2.00000
    138      -1.9910      2.00000
    139      -1.9610      2.00000
    140      -1.9290      2.00000
    141      -1.8617      2.00000
    142      -1.8006      2.00000
    143      -1.7549      2.00000
    144      -1.7390      2.00000
    145      -1.4825      2.00000
    146      -1.4483      2.00000
    147      -1.3478      2.00000
    148      -1.2882      2.00000
    149      -1.2336      2.00000
    150      -1.1692      2.00000
    151      -1.1341      2.00000
    152      -1.1053      2.00000
    153      -0.9556      2.00081
    154      -0.8918      2.01203
    155      -0.8304      2.05782
    156      -0.7744      2.02663
    157       3.5953      0.00000
    158       3.6406      0.00000
    159       3.7017      0.00000
    160       3.7617      0.00000
    161       3.8256      0.00000
    162       3.8752      0.00000
    163       3.9050      0.00000
    164       3.9479      0.00000
    165       4.1306      0.00000
    166       4.2146      0.00000
    167       4.2621      0.00000
    168       4.3310      0.00000
    169       5.0678      0.00000
    170       5.4356      0.00000
    171       5.5036      0.00000
    172       5.7119      0.00000
    173       5.8470      0.00000
    174       5.9914      0.00000
    175       6.0468      0.00000
    176       6.1663      0.00000
    177       6.3456      0.00000
    178       6.3974      0.00000
    179       6.4615      0.00000
    180       6.6038      0.00000
    181       7.0558      0.00000
    182       7.1063      0.00000
    183       7.2693      0.00000
    184       7.3400      0.00000
    185       7.6652      0.00000
    186       7.7633      0.00000
    187       7.8534      0.00000
    188       7.9514      0.00000
    189       8.0366      0.00000
    190       8.0701      0.00000
    191       8.1405      0.00000
    192       8.2219      0.00000
    193       8.3414      0.00000
    194       8.3698      0.00000
    195       8.4297      0.00000
    196       8.4799      0.00000
    197       8.6129      0.00000
    198       8.6649      0.00000
    199       8.8266      0.00000
    200       8.9445      0.00000
    201       9.0518      0.00000
    202       9.1142      0.00000
    203       9.1683      0.00000
    204       9.2753      0.00000
    205       9.3039      0.00000
    206       9.4124      0.00000
    207       9.5109      0.00000
    208       9.5727      0.00000
    209       9.6617      0.00000
    210       9.7461      0.00000
    211       9.8146      0.00000
    212       9.8998      0.00000
    213       9.9873      0.00000
    214      10.0331      0.00000
    215      10.1086      0.00000
    216      10.1518      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0048      2.00000
      3     -21.9829      2.00000
      4     -21.9604      2.00000
      5     -21.8562      2.00000
      6     -21.8538      2.00000
      7     -21.8360      2.00000
      8     -21.8295      2.00000
      9     -21.8070      2.00000
     10     -21.7998      2.00000
     11     -21.7816      2.00000
     12     -21.7716      2.00000
     13     -20.0388      2.00000
     14     -20.0341      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8037      2.00000
     18     -19.7601      2.00000
     19     -19.7128      2.00000
     20     -19.6908      2.00000
     21     -19.5783      2.00000
     22     -19.5606      2.00000
     23     -19.5501      2.00000
     24     -19.5418      2.00000
     25     -19.5152      2.00000
     26     -19.4890      2.00000
     27     -19.4733      2.00000
     28     -19.4718      2.00000
     29     -14.4674      2.00000
     30     -14.4662      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9218      2.00000
     34      -9.8921      2.00000
     35      -9.8398      2.00000
     36      -9.8108      2.00000
     37      -9.7196      2.00000
     38      -9.6567      2.00000
     39      -9.6436      2.00000
     40      -9.6183      2.00000
     41      -9.2401      2.00000
     42      -9.1820      2.00000
     43      -9.0577      2.00000
     44      -9.0255      2.00000
     45      -8.6121      2.00000
     46      -8.6029      2.00000
     47      -8.5884      2.00000
     48      -8.5781      2.00000
     49      -8.4779      2.00000
     50      -8.4172      2.00000
     51      -8.3004      2.00000
     52      -8.2593      2.00000
     53      -8.2437      2.00000
     54      -8.1916      2.00000
     55      -8.1115      2.00000
     56      -7.9653      2.00000
     57      -7.5915      2.00000
     58      -7.5278      2.00000
     59      -7.4517      2.00000
     60      -7.4193      2.00000
     61      -7.4183      2.00000
     62      -7.3911      2.00000
     63      -7.3869      2.00000
     64      -7.3548      2.00000
     65      -7.1428      2.00000
     66      -7.1299      2.00000
     67      -7.0799      2.00000
     68      -7.0573      2.00000
     69      -6.7838      2.00000
     70      -6.7304      2.00000
     71      -6.6841      2.00000
     72      -6.6360      2.00000
     73      -6.5889      2.00000
     74      -6.5629      2.00000
     75      -6.4223      2.00000
     76      -6.3956      2.00000
     77      -6.3060      2.00000
     78      -6.2466      2.00000
     79      -6.2128      2.00000
     80      -6.1389      2.00000
     81      -5.9829      2.00000
     82      -5.8488      2.00000
     83      -5.8425      2.00000
     84      -5.7273      2.00000
     85      -5.6902      2.00000
     86      -5.6156      2.00000
     87      -5.5824      2.00000
     88      -5.5568      2.00000
     89      -5.5081      2.00000
     90      -5.4913      2.00000
     91      -5.4289      2.00000
     92      -5.4173      2.00000
     93      -5.1949      2.00000
     94      -5.1611      2.00000
     95      -5.1483      2.00000
     96      -5.0745      2.00000
     97      -4.8650      2.00000
     98      -4.8113      2.00000
     99      -4.7858      2.00000
    100      -4.6900      2.00000
    101      -4.6794      2.00000
    102      -4.6265      2.00000
    103      -4.6242      2.00000
    104      -4.5686      2.00000
    105      -4.5651      2.00000
    106      -4.5116      2.00000
    107      -4.4950      2.00000
    108      -4.4376      2.00000
    109      -4.2508      2.00000
    110      -4.2290      2.00000
    111      -4.1594      2.00000
    112      -4.1436      2.00000
    113      -4.1034      2.00000
    114      -4.0448      2.00000
    115      -4.0240      2.00000
    116      -3.9783      2.00000
    117      -3.6306      2.00000
    118      -3.2885      2.00000
    119      -3.2718      2.00000
    120      -3.1068      2.00000
    121      -2.6446      2.00000
    122      -2.6420      2.00000
    123      -2.5922      2.00000
    124      -2.5396      2.00000
    125      -2.4781      2.00000
    126      -2.4318      2.00000
    127      -2.3998      2.00000
    128      -2.3960      2.00000
    129      -2.3097      2.00000
    130      -2.2705      2.00000
    131      -2.2414      2.00000
    132      -2.2003      2.00000
    133      -2.1936      2.00000
    134      -2.1642      2.00000
    135      -2.1446      2.00000
    136      -2.1200      2.00000
    137      -2.0771      2.00000
    138      -2.0136      2.00000
    139      -1.9758      2.00000
    140      -1.8603      2.00000
    141      -1.8551      2.00000
    142      -1.7268      2.00000
    143      -1.6653      2.00000
    144      -1.6593      2.00000
    145      -1.3645      2.00000
    146      -1.2939      2.00000
    147      -1.2857      2.00000
    148      -1.2707      2.00000
    149      -1.1885      2.00000
    150      -1.1798      2.00000
    151      -1.0918      2.00000
    152      -1.0398      2.00001
    153      -0.9926      2.00011
    154      -0.9056      2.00728
    155      -0.8503      2.03972
    156      -0.8219      2.06456
    157       3.6024      0.00000
    158       3.6734      0.00000
    159       3.7482      0.00000
    160       3.8150      0.00000
    161       3.8478      0.00000
    162       3.8714      0.00000
    163       3.9507      0.00000
    164       3.9859      0.00000
    165       4.0918      0.00000
    166       4.1527      0.00000
    167       4.2195      0.00000
    168       4.3334      0.00000
    169       4.8233      0.00000
    170       5.2866      0.00000
    171       5.2946      0.00000
    172       5.6502      0.00000
    173       6.0307      0.00000
    174       6.0922      0.00000
    175       6.2626      0.00000
    176       6.3020      0.00000
    177       6.5863      0.00000
    178       6.6040      0.00000
    179       6.7463      0.00000
    180       6.8540      0.00000
    181       6.9325      0.00000
    182       7.0522      0.00000
    183       7.1395      0.00000
    184       7.2967      0.00000
    185       7.4429      0.00000
    186       7.5843      0.00000
    187       7.6260      0.00000
    188       7.8734      0.00000
    189       7.9654      0.00000
    190       7.9958      0.00000
    191       8.1640      0.00000
    192       8.1979      0.00000
    193       8.3447      0.00000
    194       8.4215      0.00000
    195       8.4654      0.00000
    196       8.5290      0.00000
    197       8.6291      0.00000
    198       8.7014      0.00000
    199       8.7918      0.00000
    200       8.9025      0.00000
    201       9.0024      0.00000
    202       9.1245      0.00000
    203       9.1622      0.00000
    204       9.2240      0.00000
    205       9.2469      0.00000
    206       9.2978      0.00000
    207       9.3248      0.00000
    208       9.5394      0.00000
    209       9.6529      0.00000
    210       9.7182      0.00000
    211       9.9640      0.00000
    212      10.0210      0.00000
    213      10.0670      0.00000
    214      10.0987      0.00000
    215      10.1428      0.00000
    216      10.1593      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9525      2.00000
      5     -21.8783      2.00000
      6     -21.8760      2.00000
      7     -21.8426      2.00000
      8     -21.8354      2.00000
      9     -21.8123      2.00000
     10     -21.8013      2.00000
     11     -21.7853      2.00000
     12     -21.7758      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0316      2.00000
     17     -19.7781      2.00000
     18     -19.7492      2.00000
     19     -19.6999      2.00000
     20     -19.6826      2.00000
     21     -19.6025      2.00000
     22     -19.6016      2.00000
     23     -19.5471      2.00000
     24     -19.5451      2.00000
     25     -19.5063      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4641      2.00000
     29     -14.4661      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8367      2.00000
     34      -9.8062      2.00000
     35      -9.7559      2.00000
     36      -9.7179      2.00000
     37      -9.6390      2.00000
     38      -9.6263      2.00000
     39      -9.5854      2.00000
     40      -9.5597      2.00000
     41      -9.3854      2.00000
     42      -9.2992      2.00000
     43      -9.2662      2.00000
     44      -9.2212      2.00000
     45      -8.7177      2.00000
     46      -8.7065      2.00000
     47      -8.5844      2.00000
     48      -8.5764      2.00000
     49      -8.4113      2.00000
     50      -8.3599      2.00000
     51      -8.3027      2.00000
     52      -8.2772      2.00000
     53      -8.2113      2.00000
     54      -8.1349      2.00000
     55      -8.1136      2.00000
     56      -7.9880      2.00000
     57      -7.5387      2.00000
     58      -7.5197      2.00000
     59      -7.4927      2.00000
     60      -7.4699      2.00000
     61      -7.3989      2.00000
     62      -7.3762      2.00000
     63      -7.3633      2.00000
     64      -7.3449      2.00000
     65      -7.0979      2.00000
     66      -7.0908      2.00000
     67      -7.0759      2.00000
     68      -7.0474      2.00000
     69      -6.7523      2.00000
     70      -6.6887      2.00000
     71      -6.6776      2.00000
     72      -6.6444      2.00000
     73      -6.5744      2.00000
     74      -6.5548      2.00000
     75      -6.4768      2.00000
     76      -6.4296      2.00000
     77      -6.3223      2.00000
     78      -6.3090      2.00000
     79      -6.2451      2.00000
     80      -6.2020      2.00000
     81      -5.9885      2.00000
     82      -5.9264      2.00000
     83      -5.8111      2.00000
     84      -5.7788      2.00000
     85      -5.6412      2.00000
     86      -5.6085      2.00000
     87      -5.5737      2.00000
     88      -5.5395      2.00000
     89      -5.5034      2.00000
     90      -5.4849      2.00000
     91      -5.4170      2.00000
     92      -5.3655      2.00000
     93      -5.2238      2.00000
     94      -5.1641      2.00000
     95      -5.1189      2.00000
     96      -5.1046      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7762      2.00000
    100      -4.7385      2.00000
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    102      -4.6693      2.00000
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    106      -4.5138      2.00000
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    110      -4.2483      2.00000
    111      -4.2409      2.00000
    112      -4.2165      2.00000
    113      -4.1151      2.00000
    114      -4.0409      2.00000
    115      -4.0114      2.00000
    116      -3.8818      2.00000
    117      -3.3345      2.00000
    118      -3.1310      2.00000
    119      -2.9353      2.00000
    120      -2.8808      2.00000
    121      -2.8043      2.00000
    122      -2.7640      2.00000
    123      -2.6224      2.00000
    124      -2.5359      2.00000
    125      -2.4783      2.00000
    126      -2.4231      2.00000
    127      -2.3658      2.00000
    128      -2.3339      2.00000
    129      -2.2977      2.00000
    130      -2.2731      2.00000
    131      -2.2433      2.00000
    132      -2.2124      2.00000
    133      -2.1746      2.00000
    134      -2.1130      2.00000
    135      -2.0783      2.00000
    136      -2.0489      2.00000
    137      -2.0133      2.00000
    138      -1.9909      2.00000
    139      -1.9616      2.00000
    140      -1.9287      2.00000
    141      -1.8614      2.00000
    142      -1.8006      2.00000
    143      -1.7551      2.00000
    144      -1.7387      2.00000
    145      -1.4825      2.00000
    146      -1.4482      2.00000
    147      -1.3477      2.00000
    148      -1.2883      2.00000
    149      -1.2337      2.00000
    150      -1.1691      2.00000
    151      -1.1341      2.00000
    152      -1.1053      2.00000
    153      -0.9556      2.00081
    154      -0.8920      2.01197
    155      -0.8302      2.05798
    156      -0.7746      2.02716
    157       3.5954      0.00000
    158       3.6406      0.00000
    159       3.7015      0.00000
    160       3.7617      0.00000
    161       3.8256      0.00000
    162       3.8753      0.00000
    163       3.9049      0.00000
    164       3.9479      0.00000
    165       4.1307      0.00000
    166       4.2147      0.00000
    167       4.2619      0.00000
    168       4.3310      0.00000
    169       5.0678      0.00000
    170       5.4354      0.00000
    171       5.5032      0.00000
    172       5.7128      0.00000
    173       5.8473      0.00000
    174       5.9908      0.00000
    175       6.0466      0.00000
    176       6.1665      0.00000
    177       6.3463      0.00000
    178       6.3968      0.00000
    179       6.4612      0.00000
    180       6.6039      0.00000
    181       7.0565      0.00000
    182       7.1062      0.00000
    183       7.2686      0.00000
    184       7.3401      0.00000
    185       7.6655      0.00000
    186       7.7635      0.00000
    187       7.8533      0.00000
    188       7.9510      0.00000
    189       8.0369      0.00000
    190       8.0697      0.00000
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    192       8.2212      0.00000
    193       8.3424      0.00000
    194       8.3704      0.00000
    195       8.4290      0.00000
    196       8.4795      0.00000
    197       8.6129      0.00000
    198       8.6652      0.00000
    199       8.8266      0.00000
    200       8.9434      0.00000
    201       9.0516      0.00000
    202       9.1144      0.00000
    203       9.1692      0.00000
    204       9.2754      0.00000
    205       9.3042      0.00000
    206       9.4124      0.00000
    207       9.5105      0.00000
    208       9.5721      0.00000
    209       9.6618      0.00000
    210       9.7465      0.00000
    211       9.8143      0.00000
    212       9.8996      0.00000
    213       9.9869      0.00000
    214      10.0332      0.00000
    215      10.1082      0.00000
    216      10.1507      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0118      2.00000
      3     -21.9327      2.00000
      4     -21.9312      2.00000
      5     -21.9004      2.00000
      6     -21.8938      2.00000
      7     -21.8299      2.00000
      8     -21.8236      2.00000
      9     -21.8067      2.00000
     10     -21.7993      2.00000
     11     -21.7889      2.00000
     12     -21.7740      2.00000
     13     -20.0365      2.00000
     14     -20.0329      2.00000
     15     -20.0319      2.00000
     16     -20.0317      2.00000
     17     -19.8130      2.00000
     18     -19.7781      2.00000
     19     -19.6553      2.00000
     20     -19.6463      2.00000
     21     -19.6374      2.00000
     22     -19.6328      2.00000
     23     -19.5342      2.00000
     24     -19.5312      2.00000
     25     -19.4986      2.00000
     26     -19.4782      2.00000
     27     -19.4732      2.00000
     28     -19.4712      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4631      2.00000
     32     -14.4627      2.00000
     33      -9.8457      2.00000
     34      -9.7963      2.00000
     35      -9.7758      2.00000
     36      -9.7064      2.00000
     37      -9.6747      2.00000
     38      -9.6380      2.00000
     39      -9.5743      2.00000
     40      -9.5272      2.00000
     41      -9.4228      2.00000
     42      -9.2930      2.00000
     43      -9.2453      2.00000
     44      -9.2042      2.00000
     45      -8.7073      2.00000
     46      -8.6968      2.00000
     47      -8.5783      2.00000
     48      -8.5749      2.00000
     49      -8.4449      2.00000
     50      -8.4290      2.00000
     51      -8.2643      2.00000
     52      -8.2587      2.00000
     53      -8.2124      2.00000
     54      -8.1844      2.00000
     55      -8.0540      2.00000
     56      -7.9382      2.00000
     57      -7.5543      2.00000
     58      -7.5188      2.00000
     59      -7.4891      2.00000
     60      -7.4623      2.00000
     61      -7.4231      2.00000
     62      -7.3795      2.00000
     63      -7.3591      2.00000
     64      -7.3427      2.00000
     65      -7.1018      2.00000
     66      -7.0996      2.00000
     67      -7.0729      2.00000
     68      -7.0376      2.00000
     69      -6.7313      2.00000
     70      -6.6750      2.00000
     71      -6.6706      2.00000
     72      -6.6219      2.00000
     73      -6.5951      2.00000
     74      -6.5837      2.00000
     75      -6.4889      2.00000
     76      -6.4872      2.00000
     77      -6.3049      2.00000
     78      -6.3007      2.00000
     79      -6.2254      2.00000
     80      -6.2186      2.00000
     81      -6.0021      2.00000
     82      -5.9202      2.00000
     83      -5.7783      2.00000
     84      -5.7512      2.00000
     85      -5.6539      2.00000
     86      -5.5925      2.00000
     87      -5.5796      2.00000
     88      -5.5470      2.00000
     89      -5.5110      2.00000
     90      -5.4608      2.00000
     91      -5.4116      2.00000
     92      -5.3730      2.00000
     93      -5.2124      2.00000
     94      -5.1965      2.00000
     95      -5.0997      2.00000
     96      -5.0973      2.00000
     97      -4.8520      2.00000
     98      -4.8306      2.00000
     99      -4.7711      2.00000
    100      -4.7235      2.00000
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    102      -4.6629      2.00000
    103      -4.6123      2.00000
    104      -4.5614      2.00000
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    107      -4.4852      2.00000
    108      -4.4492      2.00000
    109      -4.2617      2.00000
    110      -4.2407      2.00000
    111      -4.2061      2.00000
    112      -4.2027      2.00000
    113      -4.1598      2.00000
    114      -4.0606      2.00000
    115      -4.0585      2.00000
    116      -4.0022      2.00000
    117      -3.4908      2.00000
    118      -3.2127      2.00000
    119      -3.0639      2.00000
    120      -2.9919      2.00000
    121      -2.6186      2.00000
    122      -2.6128      2.00000
    123      -2.5435      2.00000
    124      -2.5337      2.00000
    125      -2.4465      2.00000
    126      -2.4230      2.00000
    127      -2.4094      2.00000
    128      -2.3027      2.00000
    129      -2.3021      2.00000
    130      -2.2634      2.00000
    131      -2.2495      2.00000
    132      -2.1939      2.00000
    133      -2.1837      2.00000
    134      -2.1648      2.00000
    135      -2.1170      2.00000
    136      -2.1052      2.00000
    137      -2.0172      2.00000
    138      -2.0168      2.00000
    139      -1.9467      2.00000
    140      -1.9213      2.00000
    141      -1.8356      2.00000
    142      -1.8180      2.00000
    143      -1.7748      2.00000
    144      -1.7221      2.00000
    145      -1.4766      2.00000
    146      -1.4474      2.00000
    147      -1.2749      2.00000
    148      -1.2674      2.00000
    149      -1.1786      2.00000
    150      -1.1453      2.00000
    151      -1.0648      2.00000
    152      -1.0285      2.00001
    153      -1.0066      2.00005
    154      -0.8851      2.01507
    155      -0.8639      2.02841
    156      -0.8229      2.06385
    157       3.5482      0.00000
    158       3.5727      0.00000
    159       3.7212      0.00000
    160       3.7603      0.00000
    161       3.8018      0.00000
    162       3.8603      0.00000
    163       3.9231      0.00000
    164       3.9590      0.00000
    165       4.1967      0.00000
    166       4.2070      0.00000
    167       4.2896      0.00000
    168       4.3672      0.00000
    169       4.9104      0.00000
    170       5.3494      0.00000
    171       5.5833      0.00000
    172       5.7687      0.00000
    173       6.0291      0.00000
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    175       6.1577      0.00000
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    178       6.4108      0.00000
    179       6.5731      0.00000
    180       6.7107      0.00000
    181       6.9489      0.00000
    182       6.9757      0.00000
    183       7.1228      0.00000
    184       7.1970      0.00000
    185       7.6630      0.00000
    186       7.6810      0.00000
    187       7.8114      0.00000
    188       7.9222      0.00000
    189       7.9346      0.00000
    190       8.0564      0.00000
    191       8.0916      0.00000
    192       8.1284      0.00000
    193       8.2229      0.00000
    194       8.2395      0.00000
    195       8.3938      0.00000
    196       8.5061      0.00000
    197       8.5410      0.00000
    198       8.6677      0.00000
    199       8.8130      0.00000
    200       8.8988      0.00000
    201       8.9019      0.00000
    202       9.0842      0.00000
    203       9.1810      0.00000
    204       9.2048      0.00000
    205       9.2538      0.00000
    206       9.4730      0.00000
    207       9.5544      0.00000
    208       9.6825      0.00000
    209       9.7523      0.00000
    210       9.8045      0.00000
    211       9.8846      0.00000
    212       9.9220      0.00000
    213       9.9915      0.00000
    214      10.0892      0.00000
    215      10.1254      0.00000
    216      10.2167      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9938      2.00000
      3     -21.9659      2.00000
      4     -21.9525      2.00000
      5     -21.8781      2.00000
      6     -21.8762      2.00000
      7     -21.8427      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7853      2.00000
     12     -21.7758      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.7781      2.00000
     18     -19.7493      2.00000
     19     -19.6998      2.00000
     20     -19.6826      2.00000
     21     -19.6026      2.00000
     22     -19.6014      2.00000
     23     -19.5474      2.00000
     24     -19.5449      2.00000
     25     -19.5061      2.00000
     26     -19.5009      2.00000
     27     -19.4687      2.00000
     28     -19.4641      2.00000
     29     -14.4661      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8357      2.00000
     34      -9.8071      2.00000
     35      -9.7584      2.00000
     36      -9.7153      2.00000
     37      -9.6388      2.00000
     38      -9.6265      2.00000
     39      -9.5857      2.00000
     40      -9.5596      2.00000
     41      -9.3852      2.00000
     42      -9.2998      2.00000
     43      -9.2664      2.00000
     44      -9.2207      2.00000
     45      -8.7177      2.00000
     46      -8.7064      2.00000
     47      -8.5845      2.00000
     48      -8.5765      2.00000
     49      -8.4113      2.00000
     50      -8.3599      2.00000
     51      -8.3029      2.00000
     52      -8.2772      2.00000
     53      -8.2110      2.00000
     54      -8.1350      2.00000
     55      -8.1137      2.00000
     56      -7.9878      2.00000
     57      -7.5386      2.00000
     58      -7.5192      2.00000
     59      -7.4930      2.00000
     60      -7.4700      2.00000
     61      -7.3992      2.00000
     62      -7.3758      2.00000
     63      -7.3636      2.00000
     64      -7.3453      2.00000
     65      -7.0977      2.00000
     66      -7.0908      2.00000
     67      -7.0761      2.00000
     68      -7.0473      2.00000
     69      -6.7525      2.00000
     70      -6.6885      2.00000
     71      -6.6778      2.00000
     72      -6.6446      2.00000
     73      -6.5740      2.00000
     74      -6.5544      2.00000
     75      -6.4768      2.00000
     76      -6.4298      2.00000
     77      -6.3223      2.00000
     78      -6.3091      2.00000
     79      -6.2453      2.00000
     80      -6.2020      2.00000
     81      -5.9886      2.00000
     82      -5.9264      2.00000
     83      -5.8111      2.00000
     84      -5.7786      2.00000
     85      -5.6412      2.00000
     86      -5.6084      2.00000
     87      -5.5737      2.00000
     88      -5.5395      2.00000
     89      -5.5033      2.00000
     90      -5.4849      2.00000
     91      -5.4171      2.00000
     92      -5.3655      2.00000
     93      -5.2237      2.00000
     94      -5.1641      2.00000
     95      -5.1189      2.00000
     96      -5.1046      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7764      2.00000
    100      -4.7384      2.00000
    101      -4.6967      2.00000
    102      -4.6693      2.00000
    103      -4.6252      2.00000
    104      -4.6129      2.00000
    105      -4.5836      2.00000
    106      -4.5138      2.00000
    107      -4.4628      2.00000
    108      -4.4262      2.00000
    109      -4.2660      2.00000
    110      -4.2482      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1151      2.00000
    114      -4.0411      2.00000
    115      -4.0112      2.00000
    116      -3.8818      2.00000
    117      -3.3345      2.00000
    118      -3.1309      2.00000
    119      -2.9353      2.00000
    120      -2.8809      2.00000
    121      -2.8042      2.00000
    122      -2.7641      2.00000
    123      -2.6225      2.00000
    124      -2.5358      2.00000
    125      -2.4783      2.00000
    126      -2.4231      2.00000
    127      -2.3659      2.00000
    128      -2.3336      2.00000
    129      -2.2975      2.00000
    130      -2.2732      2.00000
    131      -2.2435      2.00000
    132      -2.2124      2.00000
    133      -2.1745      2.00000
    134      -2.1129      2.00000
    135      -2.0788      2.00000
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    137      -2.0133      2.00000
    138      -1.9909      2.00000
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    140      -1.9287      2.00000
    141      -1.8618      2.00000
    142      -1.8005      2.00000
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    144      -1.7388      2.00000
    145      -1.4825      2.00000
    146      -1.4482      2.00000
    147      -1.3478      2.00000
    148      -1.2881      2.00000
    149      -1.2335      2.00000
    150      -1.1695      2.00000
    151      -1.1341      2.00000
    152      -1.1053      2.00000
    153      -0.9556      2.00081
    154      -0.8919      2.01199
    155      -0.8303      2.05796
    156      -0.7746      2.02713
    157       3.5955      0.00000
    158       3.6404      0.00000
    159       3.7016      0.00000
    160       3.7617      0.00000
    161       3.8256      0.00000
    162       3.8755      0.00000
    163       3.9049      0.00000
    164       3.9477      0.00000
    165       4.1304      0.00000
    166       4.2149      0.00000
    167       4.2622      0.00000
    168       4.3308      0.00000
    169       5.0678      0.00000
    170       5.4356      0.00000
    171       5.5034      0.00000
    172       5.7121      0.00000
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    174       5.9909      0.00000
    175       6.0471      0.00000
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    177       6.3456      0.00000
    178       6.3974      0.00000
    179       6.4612      0.00000
    180       6.6044      0.00000
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    183       7.2682      0.00000
    184       7.3402      0.00000
    185       7.6648      0.00000
    186       7.7636      0.00000
    187       7.8534      0.00000
    188       7.9513      0.00000
    189       8.0380      0.00000
    190       8.0695      0.00000
    191       8.1421      0.00000
    192       8.2213      0.00000
    193       8.3412      0.00000
    194       8.3707      0.00000
    195       8.4288      0.00000
    196       8.4799      0.00000
    197       8.6128      0.00000
    198       8.6656      0.00000
    199       8.8271      0.00000
    200       8.9439      0.00000
    201       9.0511      0.00000
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    204       9.2752      0.00000
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    206       9.4129      0.00000
    207       9.5106      0.00000
    208       9.5725      0.00000
    209       9.6618      0.00000
    210       9.7461      0.00000
    211       9.8146      0.00000
    212       9.8996      0.00000
    213       9.9864      0.00000
    214      10.0333      0.00000
    215      10.1086      0.00000
    216      10.1510      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9525      2.00000
      5     -21.8782      2.00000
      6     -21.8761      2.00000
      7     -21.8428      2.00000
      8     -21.8354      2.00000
      9     -21.8121      2.00000
     10     -21.8014      2.00000
     11     -21.7852      2.00000
     12     -21.7759      2.00000
     13     -20.0353      2.00000
     14     -20.0333      2.00000
     15     -20.0322      2.00000
     16     -20.0316      2.00000
     17     -19.7781      2.00000
     18     -19.7493      2.00000
     19     -19.6998      2.00000
     20     -19.6827      2.00000
     21     -19.6026      2.00000
     22     -19.6014      2.00000
     23     -19.5474      2.00000
     24     -19.5449      2.00000
     25     -19.5061      2.00000
     26     -19.5010      2.00000
     27     -19.4689      2.00000
     28     -19.4639      2.00000
     29     -14.4661      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8359      2.00000
     34      -9.8073      2.00000
     35      -9.7576      2.00000
     36      -9.7159      2.00000
     37      -9.6382      2.00000
     38      -9.6264      2.00000
     39      -9.5859      2.00000
     40      -9.5598      2.00000
     41      -9.3855      2.00000
     42      -9.2990      2.00000
     43      -9.2671      2.00000
     44      -9.2205      2.00000
     45      -8.7179      2.00000
     46      -8.7062      2.00000
     47      -8.5848      2.00000
     48      -8.5761      2.00000
     49      -8.4117      2.00000
     50      -8.3597      2.00000
     51      -8.3026      2.00000
     52      -8.2773      2.00000
     53      -8.2110      2.00000
     54      -8.1365      2.00000
     55      -8.1133      2.00000
     56      -7.9868      2.00000
     57      -7.5387      2.00000
     58      -7.5193      2.00000
     59      -7.4930      2.00000
     60      -7.4701      2.00000
     61      -7.3992      2.00000
     62      -7.3759      2.00000
     63      -7.3633      2.00000
     64      -7.3450      2.00000
     65      -7.0978      2.00000
     66      -7.0909      2.00000
     67      -7.0761      2.00000
     68      -7.0472      2.00000
     69      -6.7524      2.00000
     70      -6.6885      2.00000
     71      -6.6777      2.00000
     72      -6.6445      2.00000
     73      -6.5743      2.00000
     74      -6.5546      2.00000
     75      -6.4767      2.00000
     76      -6.4298      2.00000
     77      -6.3224      2.00000
     78      -6.3094      2.00000
     79      -6.2450      2.00000
     80      -6.2017      2.00000
     81      -5.9885      2.00000
     82      -5.9265      2.00000
     83      -5.8112      2.00000
     84      -5.7785      2.00000
     85      -5.6411      2.00000
     86      -5.6084      2.00000
     87      -5.5739      2.00000
     88      -5.5396      2.00000
     89      -5.5033      2.00000
     90      -5.4848      2.00000
     91      -5.4171      2.00000
     92      -5.3655      2.00000
     93      -5.2237      2.00000
     94      -5.1641      2.00000
     95      -5.1189      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7762      2.00000
    100      -4.7384      2.00000
    101      -4.6967      2.00000
    102      -4.6693      2.00000
    103      -4.6252      2.00000
    104      -4.6129      2.00000
    105      -4.5835      2.00000
    106      -4.5139      2.00000
    107      -4.4627      2.00000
    108      -4.4263      2.00000
    109      -4.2659      2.00000
    110      -4.2482      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1153      2.00000
    114      -4.0409      2.00000
    115      -4.0112      2.00000
    116      -3.8819      2.00000
    117      -3.3344      2.00000
    118      -3.1310      2.00000
    119      -2.9356      2.00000
    120      -2.8810      2.00000
    121      -2.8040      2.00000
    122      -2.7642      2.00000
    123      -2.6223      2.00000
    124      -2.5357      2.00000
    125      -2.4785      2.00000
    126      -2.4229      2.00000
    127      -2.3659      2.00000
    128      -2.3337      2.00000
    129      -2.2977      2.00000
    130      -2.2730      2.00000
    131      -2.2434      2.00000
    132      -2.2124      2.00000
    133      -2.1745      2.00000
    134      -2.1130      2.00000
    135      -2.0783      2.00000
    136      -2.0486      2.00000
    137      -2.0133      2.00000
    138      -1.9912      2.00000
    139      -1.9611      2.00000
    140      -1.9285      2.00000
    141      -1.8616      2.00000
    142      -1.8005      2.00000
    143      -1.7554      2.00000
    144      -1.7388      2.00000
    145      -1.4825      2.00000
    146      -1.4482      2.00000
    147      -1.3476      2.00000
    148      -1.2883      2.00000
    149      -1.2337      2.00000
    150      -1.1693      2.00000
    151      -1.1341      2.00000
    152      -1.1053      2.00000
    153      -0.9557      2.00080
    154      -0.8918      2.01201
    155      -0.8304      2.05785
    156      -0.7744      2.02654
    157       3.5953      0.00000
    158       3.6406      0.00000
    159       3.7016      0.00000
    160       3.7616      0.00000
    161       3.8256      0.00000
    162       3.8758      0.00000
    163       3.9047      0.00000
    164       3.9477      0.00000
    165       4.1304      0.00000
    166       4.2147      0.00000
    167       4.2624      0.00000
    168       4.3308      0.00000
    169       5.0680      0.00000
    170       5.4354      0.00000
    171       5.5032      0.00000
    172       5.7118      0.00000
    173       5.8474      0.00000
    174       5.9910      0.00000
    175       6.0475      0.00000
    176       6.1667      0.00000
    177       6.3457      0.00000
    178       6.3967      0.00000
    179       6.4613      0.00000
    180       6.6043      0.00000
    181       7.0560      0.00000
    182       7.1061      0.00000
    183       7.2683      0.00000
    184       7.3402      0.00000
    185       7.6649      0.00000
    186       7.7635      0.00000
    187       7.8531      0.00000
    188       7.9513      0.00000
    189       8.0373      0.00000
    190       8.0711      0.00000
    191       8.1404      0.00000
    192       8.2230      0.00000
    193       8.3415      0.00000
    194       8.3692      0.00000
    195       8.4285      0.00000
    196       8.4789      0.00000
    197       8.6142      0.00000
    198       8.6653      0.00000
    199       8.8272      0.00000
    200       8.9437      0.00000
    201       9.0520      0.00000
    202       9.1142      0.00000
    203       9.1676      0.00000
    204       9.2757      0.00000
    205       9.3045      0.00000
    206       9.4121      0.00000
    207       9.5106      0.00000
    208       9.5724      0.00000
    209       9.6617      0.00000
    210       9.7461      0.00000
    211       9.8149      0.00000
    212       9.8991      0.00000
    213       9.9867      0.00000
    214      10.0338      0.00000
    215      10.1085      0.00000
    216      10.1516      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.708   0.000   2.583
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.631   0.045   0.000   0.676
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.946 131.266  39.663 249.875

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.75: real time    3.75
    STRESS:  cpu time    7.53: real time    7.53
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.10160 -2965.30640 -3818.61293    -0.08977    -0.09212     0.18231
  Hartree  3196.40889  3660.99441  3275.25934    -0.06473     0.01433     0.08032
  E(xc)   -1437.40889 -1435.00895 -1436.88477    -0.00016    -0.00015     0.00104
  Local   -3194.74462 -4499.78010 -3310.09963     0.16892     0.02633    -0.25617
  n-local  -948.38099  -979.42765  -965.29402     0.00430    -0.00036     0.00272
  augment   313.69258   319.29536   317.86749    -0.00179     0.00099    -0.00035
  Kinetic  5261.27800  5254.22123  5293.42026     0.00096     0.04042    -0.07042
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.93711     0.18165     0.84948     0.01773    -0.01056    -0.06055
  in kB       1.96483     0.38086     1.78110     0.03717    -0.02214    -0.12695
  external pressure =        1.38 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.884E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.117E-02 -.139E-02 0.102E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.235E-04 0.127E-03 -.424E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.358E-04 -.194E-03 0.376E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.126E-03 -.321E-04 -.281E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.194E-02 -.110E-02 0.721E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.228E-03 -.337E-04 -.198E-03
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.135E-02 -.120E-03 0.764E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.153E-04 0.340E-04 -.568E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.363E+02 0.121E+02 0.194E+02   -.154E-02 0.446E-03 0.351E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.146E-03 -.268E-03 -.103E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.126E-03 0.545E-03 0.217E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.188E-03 0.281E-05 -.517E-03
   -.641E+02 -.752E+02 0.128E+03   0.471E+02 0.108E+03 -.147E+03   0.169E+02 -.327E+02 0.194E+02   0.680E-03 0.785E-03 0.143E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.507E-03 -.528E-04 -.796E-03
   -.642E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.541E-03 -.357E-03 0.617E-03
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.333E-03 -.847E-04 -.770E-03
   -.820E+02 -.160E+03 -.486E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.942E-03 0.375E-03 -.474E-03
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.283E-04 -.572E-04 -.208E-03
   -.820E+02 0.160E+03 -.478E+01   0.913E+02 -.183E+03 -.288E+02   -.931E+01 0.228E+02 0.335E+02   0.517E-03 0.884E-03 0.148E-03
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.721E-04 0.192E-03 -.391E-04
   0.995E+01 -.161E+03 0.412E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.339E+02   -.215E-03 0.383E-03 -.895E-03
   -.996E+01 0.161E+03 0.414E+01   0.198E+02 -.185E+03 0.297E+02   -.984E+01 0.245E+02 -.338E+02   0.277E-03 0.221E-03 0.100E-02
   0.995E+01 0.161E+03 0.414E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   0.118E-03 0.162E-03 -.636E-03
   -.996E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   0.161E-03 -.709E-04 0.917E-03
   -.587E+02 0.811E+02 0.410E+02   0.631E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.130E-02 -.133E-02 0.163E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.127E-03 0.905E-04 -.326E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.314E-03 -.804E-04 0.352E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.720E-04 -.443E-04 -.326E-03
   0.427E+02 0.386E+02 -.918E+02   -.457E+02 -.420E+02 0.982E+02   0.303E+01 0.343E+01 -.638E+01   0.739E-03 0.627E-03 0.179E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.138E-03 -.575E-04 -.422E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.263E-03 0.146E-03 0.394E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.190E-03 -.244E-04 -.350E-03
   -.271E+02 0.110E+03 -.469E+01   0.274E+02 -.118E+03 0.454E+01   -.290E+00 0.777E+01 0.151E+00   -.351E-03 0.442E-04 -.488E-03
   0.271E+02 -.110E+03 -.467E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   0.596E-04 -.276E-04 0.266E-03
   -.271E+02 -.110E+03 -.467E+01   0.274E+02 0.118E+03 0.452E+01   -.290E+00 -.777E+01 0.152E+00   0.264E-03 0.193E-03 -.375E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   0.428E-04 0.285E-05 0.276E-03
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.106E-03 0.699E-04 0.582E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.427E-04 0.109E-04 -.134E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.239E-04 -.289E-04 0.674E-04
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.285E-04 -.899E-05 -.784E-04
   0.201E+02 0.207E+02 -.461E+02   -.224E+02 -.232E+02 0.509E+02   0.220E+01 0.250E+01 -.471E+01   0.376E-03 0.242E-03 -.748E-04
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.953E-05 -.116E-04 -.591E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.139E-03 0.588E-04 0.122E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.185E-04 0.186E-05 -.591E-04
   -.709E+01 0.548E+02 -.745E+00   0.740E+01 -.604E+02 0.648E+00   -.312E+00 0.569E+01 0.946E-01   -.944E-04 -.501E-04 -.150E-03
   0.709E+01 -.548E+02 -.742E+00   -.740E+01 0.604E+02 0.644E+00   0.312E+00 -.569E+01 0.945E-01   -.301E-05 -.129E-04 0.480E-04
   -.709E+01 -.548E+02 -.742E+00   0.740E+01 0.604E+02 0.645E+00   -.312E+00 -.569E+01 0.946E-01   0.932E-04 0.180E-04 -.136E-03
   0.709E+01 0.548E+02 -.745E+00   -.740E+01 -.604E+02 0.647E+00   0.312E+00 0.569E+01 0.946E-01   0.164E-04 -.149E-04 0.702E-04
   -.117E+02 -.278E+02 0.234E+02   0.123E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.875E-04 -.230E-04 0.333E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.694E-05 -.317E-04 0.954E-05
   -.117E+02 0.278E+02 0.234E+02   0.123E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.170E-03 0.198E-04 -.804E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.715E-05 0.139E-04 -.176E-04
   0.360E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   0.123E-03 -.125E-03 -.213E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.124E-05 0.346E-05 -.441E-05
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.203E-03 0.780E-05 -.660E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.634E-06 0.109E-05 -.319E-04
   -.389E+02 0.800E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.124E-03 -.274E-04 -.110E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.204E-04 -.199E-04 0.663E-04
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.130E-03 -.832E-05 -.134E-03
   0.389E+02 0.800E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.888E-04 -.255E-04 0.192E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.470E-04 0.175E-04 -.606E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.632E-05 -.577E-04 0.760E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.396E-04 0.256E-04 -.209E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.215E-04 0.188E-04 0.151E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.232E-04 -.320E-04 -.718E-04
   -.157E+02 -.323E+02 -.306E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.286E-05 0.304E-04 0.566E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.355E-05 -.385E-04 -.231E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.600E-05 0.351E-04 0.164E-03
   -.511E+02 0.335E+00 0.464E+02   0.561E+02 0.127E+00 -.493E+02   -.495E+01 -.467E+00 0.294E+01   0.355E-03 -.206E-03 -.210E-03
   0.511E+02 -.348E+00 0.463E+02   -.560E+02 -.112E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.979E-04 -.698E-04 0.122E-03
   -.511E+02 -.354E+00 0.463E+02   0.561E+02 -.106E+00 -.493E+02   -.495E+01 0.465E+00 0.294E+01   -.642E-03 0.349E-04 -.597E-03
   0.511E+02 0.345E+00 0.463E+02   -.561E+02 0.115E+00 -.493E+02   0.495E+01 -.465E+00 0.294E+01   -.543E-04 -.492E-04 0.204E-03
   0.140E+03 0.201E+02 0.404E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.124E-03 -.941E-04 -.372E-03
   -.140E+03 -.201E+02 0.403E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.168E-04 -.417E-04 0.209E-03
   0.140E+03 -.201E+02 0.403E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.118E-03 0.661E-04 -.104E-02
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.663E-05 0.134E-05 0.376E-03
   -.310E+02 0.561E+01 -.110E+01   0.304E+02 -.576E+01 0.968E+00   0.640E+00 0.142E+00 0.119E+00   -.114E-02 0.114E-04 0.291E-02
   0.310E+02 -.555E+01 -.111E+01   -.304E+02 0.569E+01 0.993E+00   -.642E+00 -.145E+00 0.115E+00   0.139E-03 0.786E-04 -.183E-02
   -.310E+02 -.549E+01 -.113E+01   0.304E+02 0.563E+01 0.101E+01   0.643E+00 -.143E+00 0.112E+00   0.104E-02 0.129E-02 0.992E-03
   0.310E+02 0.555E+01 -.111E+01   -.304E+02 -.569E+01 0.988E+00   -.642E+00 0.146E+00 0.117E+00   -.302E-03 0.199E-03 -.656E-03
 -----------------------------------------------------------------------------------------------
   0.841E-02 -.213E-01 -.869E+02   -.188E-12 -.473E-12 -.288E-12   -.767E-02 0.202E-01 0.867E+02   0.425E-03 0.122E-02 0.633E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.007898      0.002065      0.002111
      5.85174      4.41008      7.77832         0.008274     -0.000793      0.002970
      7.23227      0.58482      2.05292        -0.008554     -0.000166      0.002541
      1.49040      7.06570      7.77832         0.008376      0.000719      0.002339
      1.17849      1.78907      2.03720        -0.001878      0.006719      0.002047
      7.54419      5.86146      7.76259         0.001881     -0.006403      0.002794
      5.53982      2.03619      2.03720        -0.002033     -0.006445      0.003060
      3.18285      5.61433      7.76259         0.002161      0.006416      0.001837
      3.88750      5.58035      0.47905         0.010858      0.000882     -0.025462
      4.83517      2.07017      6.20445         0.001146     -0.001182     -0.001046
      8.24884      5.89543      0.47905        -0.001459     -0.001292     -0.000896
      0.47384      1.75509      6.20445         0.001812      0.001291     -0.001667
      2.19921      7.04183      0.44383        -0.004933     -0.013070      0.007038
      6.52346      0.60869      6.16923        -0.003060      0.000337     -0.000705
      6.56055      4.43396      0.44383         0.003190      0.000331     -0.000330
      2.16213      3.21657      6.16923        -0.002916     -0.000217     -0.001352
      4.95944      4.93485      3.06032         0.001527     -0.004102     -0.005915
      3.76324      2.71567      8.78572        -0.002025      0.004279     -0.006458
      0.59810      6.54093      3.06032         0.002495      0.004575     -0.005488
      8.12457      1.10959      8.78572        -0.001931     -0.004550     -0.005911
      4.40000      4.87738      5.22096        -0.000057     -0.006432      0.001776
      4.32268      2.77314     10.94636        -0.000089      0.006007      0.002514
      0.03866      6.59841      5.22096        -0.000281      0.006116      0.003826
      8.68401      1.05212     10.94636         0.000242     -0.006224      0.001725
      2.37244      2.12406      1.73943         0.013482     -0.017102     -0.013977
      6.35023      5.52646      7.46483        -0.014469      0.016270     -0.013742
      6.73378      1.70120      1.73943         0.014735      0.016178     -0.013774
      1.98889      5.94933      7.46483        -0.014668     -0.016264     -0.014090
      2.81168      6.04831      0.95156         0.055426      0.026970     -0.036929
      5.91099      1.60222      6.67695         0.005481      0.007382      0.013034
      7.17302      5.42748      0.95156        -0.005277      0.007163      0.012923
      1.54966      2.22304      6.67695         0.005276     -0.007523      0.013192
      4.70718      4.30298      4.13649        -0.000855      0.014324      0.006161
      4.01549      3.34754      9.86189         0.000812     -0.014069      0.005125
      0.34584      7.17281      4.13649        -0.000643     -0.014872      0.003631
      8.37683      0.47772      9.86189         0.000727      0.014492      0.005054
      2.98832      1.39735      1.17067        -0.000739      0.002160      0.000884
      5.73435      6.25318      6.89606         0.000987     -0.002187      0.001075
      7.34966      2.42791      1.17067        -0.001025     -0.002180      0.001074
      1.37301      5.22261      6.89606         0.000972      0.002225      0.001044
      2.38477      5.57205      1.85315        -0.065348     -0.020427      0.066820
      6.34540      2.07847      7.57855        -0.000321     -0.001132     -0.000532
      6.73861      5.90374      1.85315         0.000333     -0.001118     -0.000562
      1.98406      1.74679      7.57855        -0.000285      0.001140     -0.000556
      4.76269      3.19589      4.11436        -0.000139      0.000954     -0.001243
      3.95998      4.45464      9.83976         0.000237     -0.000975     -0.001022
      0.40136      0.62937      4.11436        -0.000243     -0.000882     -0.001103
      8.32132      7.02115      9.83976         0.000163      0.000977     -0.001237
      0.71609      4.85159      3.46300        -0.000512      0.003016      0.000758
      8.00658      2.79893      9.18840         0.000745     -0.002411      0.001379
      5.07743      6.62420      3.46300        -0.000600     -0.002214      0.001485
      3.64524      1.02633      9.18840         0.000766      0.002483      0.001346
      0.74117      3.15247      3.13074        -0.002914      0.007726      0.007931
      7.98150      4.49805      8.85614         0.002806     -0.007532      0.007815
      5.10251      0.67279      3.13074        -0.002803     -0.007549      0.007843
      3.62016      6.97773      8.85614         0.002699      0.007452      0.007899
      1.38574      3.72703      4.60455        -0.002858      0.002658     -0.006967
      7.33694      3.92350     10.32994         0.002674     -0.002650     -0.006896
      5.74708      0.09823      4.60455        -0.002659     -0.002691     -0.006928
      2.97560      7.55229     10.32994         0.003145      0.002344     -0.007991
      7.95018      4.68042      4.99747         0.003643     -0.003785     -0.001637
      0.77249      2.97011     10.72287        -0.003678      0.003848     -0.001615
      3.58884      6.79537      4.99747         0.003608      0.003887     -0.001492
      5.13383      0.85515     10.72287        -0.003625     -0.003792     -0.001717
      8.13240      3.03149      5.17369        -0.000667      0.006802     -0.003899
      0.59027      4.61903     10.89909         0.000525     -0.006738     -0.003877
      3.77106      0.79377      5.17369        -0.000694     -0.006732     -0.003841
      4.95161      6.85675     10.89909         0.000226      0.005906     -0.003816
      0.63090      3.88174      3.88237         0.009386     -0.005371     -0.001466
      8.09177      3.76879      9.60776        -0.009184      0.005320     -0.001353
      4.99224      7.59405      3.88237         0.009256      0.005293     -0.001501
      3.73043      0.05648      9.60776        -0.009642     -0.005190     -0.000553
      8.04581      3.79255      4.47702        -0.010619     -0.004268      0.003327
      0.67686      3.85797     10.20242         0.010449      0.004076      0.003586
      3.68447      0.03271      4.47702        -0.010506      0.004064      0.003576
      5.03820      7.61781     10.20242         0.010766     -0.003672      0.003141
      4.72373      3.82033      1.26521         0.001510      0.001067     -0.003018
      3.99894      3.83020      6.99060        -0.000663     -0.000731     -0.001331
      0.36239      0.00493      1.26521         0.000494     -0.001466     -0.000715
      8.36028      7.64559      6.99060        -0.000541      0.000489     -0.002070
 -----------------------------------------------------------------------------------
    total drift:                                0.001164      0.000047     -0.157381


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62167784 eV

  energy  without entropy=     -482.63891347  energy(sigma->0) =     -482.62742305

 d Force = 0.3627203E-04[-0.483E-03, 0.556E-03]  d Energy = 0.2276326E-04 0.135E-04
 d Force =-0.3583851E+00[-0.358E+00,-0.358E+00]  d Ewald  =-0.3583926E+00 0.746E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  37/ 66
  Displacement:        1/  2
  Total:              73/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.89: real time    0.89
     LOOP+:  cpu time   41.38: real time   41.47


----------------------------------------- Iteration   75(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.98: real time    4.99
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.08: real time    5.08

 eigenvalue-minimisations  :  4128
 total energy-change (2. order) :-0.8899582E-04  (-0.5244575E-02)
 number of electron     312.0020643 magnetization 
 augmentation part       51.5867687 magnetization 

 Broyden mixing:
  rms(total) = 0.98956E-02    rms(broyden)= 0.98817E-02
  rms(prec ) = 0.11286E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.27324451
  -Hartree energ DENC   =    -10132.47447836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33401211
  PAW double counting   =     28142.82999427   -28903.97143901
  entropy T*S    EENTRO =         0.01724117
  eigenvalues    EBANDS =     -2544.47305115
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62176700 eV

  energy without entropy =     -482.63900816  energy(sigma->0) =     -482.62751405


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   75(   2)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.42: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.51: real time    5.52

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.7181715E-04  (-0.3937237E-04)
 number of electron     312.0020643 magnetization 
 augmentation part       51.5864904 magnetization 

 Broyden mixing:
  rms(total) = 0.55792E-02    rms(broyden)= 0.55777E-02
  rms(prec ) = 0.62674E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9937
  1.9937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.27324451
  -Hartree energ DENC   =    -10132.43784944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33139641
  PAW double counting   =     28141.89365704   -28903.03565264
  entropy T*S    EENTRO =         0.01723737
  eigenvalues    EBANDS =     -2544.50643788
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62169518 eV

  energy without entropy =     -482.63893254  energy(sigma->0) =     -482.62744097


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   75(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.56: real time    5.57
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.64: real time    5.65

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) : 0.2279469E-04  (-0.1017824E-04)
 number of electron     312.0020643 magnetization 
 augmentation part       51.5866297 magnetization 

 Broyden mixing:
  rms(total) = 0.11590E-02    rms(broyden)= 0.11584E-02
  rms(prec ) = 0.13373E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5832
  0.9677  2.1987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.27324451
  -Hartree energ DENC   =    -10132.37702216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32742205
  PAW double counting   =     28141.21021590   -28902.34866512
  entropy T*S    EENTRO =         0.01724881
  eigenvalues    EBANDS =     -2544.56682583
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62167238 eV

  energy without entropy =     -482.63892119  energy(sigma->0) =     -482.62742199


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   75(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.49: real time    5.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.56: real time    5.58

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.5876968E-06  (-0.1260304E-05)
 number of electron     312.0020643 magnetization 
 augmentation part       51.5866419 magnetization 

 Broyden mixing:
  rms(total) = 0.61347E-03    rms(broyden)= 0.61333E-03
  rms(prec ) = 0.70806E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5404
  2.3157  1.1528  1.1528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.27324451
  -Hartree energ DENC   =    -10132.37846014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32748778
  PAW double counting   =     28141.08012368   -28902.21887670
  entropy T*S    EENTRO =         0.01724763
  eigenvalues    EBANDS =     -2544.56514918
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62167297 eV

  energy without entropy =     -482.63892060  energy(sigma->0) =     -482.62742218


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   75(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.98: real time    5.99
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.02: real time    6.03

 eigenvalue-minimisations  :  5040
 total energy-change (2. order) : 0.9454016E-07  (-0.2603253E-06)
 number of electron     312.0020643 magnetization 
 augmentation part       51.5866419 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.27324451
  -Hartree energ DENC   =    -10132.38382107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32782177
  PAW double counting   =     28140.95336273   -28902.09248162
  entropy T*S    EENTRO =         0.01724501
  eigenvalues    EBANDS =     -2544.55975366
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62167288 eV

  energy without entropy =     -482.63891789  energy(sigma->0) =     -482.62742121


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8686
   2-  1s   -505.8692
   3-  1s   -505.8692
   4-  1s   -505.8692
   5-  1s   -506.0267
   6-  1s   -506.0270
   7-  1s   -506.0268
   8-  1s   -506.0269
   9-  1s   -506.0357
  10-  1s   -506.0320
  11-  1s   -506.0324
  12-  1s   -506.0321
  13-  1s   -506.1441
  14-  1s   -506.1470
  15-  1s   -506.1473
  16-  1s   -506.1470
  17-  1s   -505.9735
  18-  1s   -505.9743
  19-  1s   -505.9752
  20-  1s   -505.9741
  21-  1s   -505.9161
  22-  1s   -505.9165
  23-  1s   -505.9169
  24-  1s   -505.9163
  25-  1s   -267.2564
  26-  1s   -267.2573
  27-  1s   -267.2571
  28-  1s   -267.2573
  29-  1s   -267.3808
  30-  1s   -267.3741
  31-  1s   -267.3743
  32-  1s   -267.3742
  33-  1s   -267.2746
  34-  1s   -267.2754
  35-  1s   -267.2759
  36-  1s   -267.2750
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3147
  70-  1s   -378.3143
  71-  1s   -378.3142
  72-  1s   -378.3144
  73-  1s   -376.6142
  74-  1s   -376.6139
  75-  1s   -376.6138
  76-  1s   -376.6144
  77-  1s  -9518.5435  2s  -1151.9875  2p   -997.6378  3s   -123.5718  3p    -77.7692
     
  78-  1s  -9518.5430  2s  -1151.9870  2p   -997.6373  3s   -123.5715  3p    -77.7689
     
  79-  1s  -9518.5438  2s  -1151.9878  2p   -997.6381  3s   -123.5721  3p    -77.7694
     
  80-  1s  -9518.5431  2s  -1151.9872  2p   -997.6375  3s   -123.5717  3p    -77.7690
     

 E-fermi :  -0.6834     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0696      2.00000
      2     -22.0260      2.00000
      3     -21.9418      2.00000
      4     -21.9399      2.00000
      5     -21.8683      2.00000
      6     -21.8676      2.00000
      7     -21.8352      2.00000
      8     -21.8232      2.00000
      9     -21.8087      2.00000
     10     -21.7899      2.00000
     11     -21.7842      2.00000
     12     -21.7673      2.00000
     13     -20.0416      2.00000
     14     -20.0344      2.00000
     15     -20.0317      2.00000
     16     -20.0311      2.00000
     17     -19.8458      2.00000
     18     -19.7952      2.00000
     19     -19.6586      2.00000
     20     -19.6542      2.00000
     21     -19.5994      2.00000
     22     -19.5810      2.00000
     23     -19.5563      2.00000
     24     -19.5426      2.00000
     25     -19.5184      2.00000
     26     -19.4684      2.00000
     27     -19.4672      2.00000
     28     -19.4649      2.00000
     29     -14.4693      2.00000
     30     -14.4683      2.00000
     31     -14.4617      2.00000
     32     -14.4609      2.00000
     33      -9.9363      2.00000
     34      -9.8819      2.00000
     35      -9.8625      2.00000
     36      -9.8046      2.00000
     37      -9.7413      2.00000
     38      -9.6709      2.00000
     39      -9.5960      2.00000
     40      -9.5901      2.00000
     41      -9.2692      2.00000
     42      -9.1521      2.00000
     43      -9.1301      2.00000
     44      -9.0381      2.00000
     45      -8.5980      2.00000
     46      -8.5968      2.00000
     47      -8.5917      2.00000
     48      -8.5707      2.00000
     49      -8.5223      2.00000
     50      -8.5217      2.00000
     51      -8.2613      2.00000
     52      -8.2444      2.00000
     53      -8.2310      2.00000
     54      -8.2243      2.00000
     55      -7.8152      2.00000
     56      -7.6449      2.00000
     57      -7.6275      2.00000
     58      -7.6082      2.00000
     59      -7.5385      2.00000
     60      -7.4423      2.00000
     61      -7.4292      2.00000
     62      -7.4194      2.00000
     63      -7.3521      2.00000
     64      -7.3358      2.00000
     65      -7.1525      2.00000
     66      -7.1367      2.00000
     67      -7.1292      2.00000
     68      -7.0485      2.00000
     69      -6.8060      2.00000
     70      -6.7702      2.00000
     71      -6.7395      2.00000
     72      -6.7288      2.00000
     73      -6.6530      2.00000
     74      -6.5492      2.00000
     75      -6.4859      2.00000
     76      -6.3975      2.00000
     77      -6.2660      2.00000
     78      -6.2068      2.00000
     79      -6.1101      2.00000
     80      -6.0828      2.00000
     81      -6.0537      2.00000
     82      -5.9080      2.00000
     83      -5.7575      2.00000
     84      -5.7158      2.00000
     85      -5.6811      2.00000
     86      -5.5977      2.00000
     87      -5.5754      2.00000
     88      -5.5554      2.00000
     89      -5.4952      2.00000
     90      -5.4482      2.00000
     91      -5.4178      2.00000
     92      -5.4024      2.00000
     93      -5.3017      2.00000
     94      -5.2337      2.00000
     95      -5.1432      2.00000
     96      -5.0658      2.00000
     97      -4.9867      2.00000
     98      -4.9594      2.00000
     99      -4.8247      2.00000
    100      -4.7699      2.00000
    101      -4.7550      2.00000
    102      -4.6332      2.00000
    103      -4.5854      2.00000
    104      -4.5692      2.00000
    105      -4.5184      2.00000
    106      -4.4821      2.00000
    107      -4.4395      2.00000
    108      -4.4193      2.00000
    109      -4.2607      2.00000
    110      -4.2432      2.00000
    111      -4.2037      2.00000
    112      -4.1355      2.00000
    113      -4.0993      2.00000
    114      -3.8961      2.00000
    115      -3.7723      2.00000
    116      -3.7671      2.00000
    117      -3.7465      2.00000
    118      -3.3499      2.00000
    119      -2.9819      2.00000
    120      -2.8443      2.00000
    121      -2.8108      2.00000
    122      -2.7218      2.00000
    123      -2.6723      2.00000
    124      -2.6625      2.00000
    125      -2.5900      2.00000
    126      -2.5051      2.00000
    127      -2.4768      2.00000
    128      -2.4442      2.00000
    129      -2.3614      2.00000
    130      -2.3132      2.00000
    131      -2.2927      2.00000
    132      -2.2895      2.00000
    133      -2.2026      2.00000
    134      -2.1682      2.00000
    135      -2.1078      2.00000
    136      -2.0874      2.00000
    137      -2.0758      2.00000
    138      -2.0558      2.00000
    139      -1.8706      2.00000
    140      -1.8645      2.00000
    141      -1.8266      2.00000
    142      -1.6528      2.00000
    143      -1.6409      2.00000
    144      -1.6305      2.00000
    145      -1.3521      2.00000
    146      -1.3062      2.00000
    147      -1.3058      2.00000
    148      -1.2427      2.00000
    149      -1.2416      2.00000
    150      -1.2141      2.00000
    151      -1.1647      2.00000
    152      -1.0575      2.00000
    153      -1.0272      2.00001
    154      -0.8158      2.06828
    155      -0.7470      1.87116
    156      -0.6972      1.23166
    157       3.5929      0.00000
    158       3.6317      0.00000
    159       3.6915      0.00000
    160       3.7630      0.00000
    161       3.7825      0.00000
    162       3.8889      0.00000
    163       4.0246      0.00000
    164       4.0734      0.00000
    165       4.1127      0.00000
    166       4.1257      0.00000
    167       4.2117      0.00000
    168       4.3918      0.00000
    169       4.6194      0.00000
    170       5.1042      0.00000
    171       5.7012      0.00000
    172       5.8609      0.00000
    173       6.0736      0.00000
    174       6.1388      0.00000
    175       6.3185      0.00000
    176       6.3985      0.00000
    177       6.5798      0.00000
    178       6.5967      0.00000
    179       6.7145      0.00000
    180       6.7670      0.00000
    181       6.8680      0.00000
    182       7.1123      0.00000
    183       7.1302      0.00000
    184       7.4116      0.00000
    185       7.4697      0.00000
    186       7.6076      0.00000
    187       7.7294      0.00000
    188       7.7430      0.00000
    189       7.8668      0.00000
    190       7.9215      0.00000
    191       8.0121      0.00000
    192       8.2303      0.00000
    193       8.2319      0.00000
    194       8.2649      0.00000
    195       8.3173      0.00000
    196       8.4372      0.00000
    197       8.5589      0.00000
    198       8.7077      0.00000
    199       8.7355      0.00000
    200       8.7645      0.00000
    201       8.9237      0.00000
    202       9.0858      0.00000
    203       9.2593      0.00000
    204       9.2757      0.00000
    205       9.2802      0.00000
    206       9.3789      0.00000
    207       9.4435      0.00000
    208       9.5962      0.00000
    209       9.7431      0.00000
    210       9.7473      0.00000
    211       9.7576      0.00000
    212       9.9038      0.00000
    213       9.9969      0.00000
    214      10.1733      0.00000
    215      10.1797      0.00000
    216      10.1918      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0048      2.00000
      3     -21.9829      2.00000
      4     -21.9604      2.00000
      5     -21.8561      2.00000
      6     -21.8537      2.00000
      7     -21.8361      2.00000
      8     -21.8296      2.00000
      9     -21.8071      2.00000
     10     -21.7997      2.00000
     11     -21.7815      2.00000
     12     -21.7716      2.00000
     13     -20.0387      2.00000
     14     -20.0341      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8038      2.00000
     18     -19.7603      2.00000
     19     -19.7130      2.00000
     20     -19.6910      2.00000
     21     -19.5784      2.00000
     22     -19.5607      2.00000
     23     -19.5502      2.00000
     24     -19.5420      2.00000
     25     -19.5153      2.00000
     26     -19.4888      2.00000
     27     -19.4732      2.00000
     28     -19.4719      2.00000
     29     -14.4674      2.00000
     30     -14.4662      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9201      2.00000
     34      -9.8900      2.00000
     35      -9.8373      2.00000
     36      -9.8088      2.00000
     37      -9.7187      2.00000
     38      -9.6564      2.00000
     39      -9.6419      2.00000
     40      -9.6169      2.00000
     41      -9.2385      2.00000
     42      -9.1810      2.00000
     43      -9.0571      2.00000
     44      -9.0238      2.00000
     45      -8.6119      2.00000
     46      -8.6028      2.00000
     47      -8.5882      2.00000
     48      -8.5780      2.00000
     49      -8.4773      2.00000
     50      -8.4169      2.00000
     51      -8.2995      2.00000
     52      -8.2587      2.00000
     53      -8.2424      2.00000
     54      -8.1900      2.00000
     55      -8.1109      2.00000
     56      -7.9640      2.00000
     57      -7.5913      2.00000
     58      -7.5273      2.00000
     59      -7.4509      2.00000
     60      -7.4184      2.00000
     61      -7.4178      2.00000
     62      -7.3910      2.00000
     63      -7.3869      2.00000
     64      -7.3543      2.00000
     65      -7.1427      2.00000
     66      -7.1297      2.00000
     67      -7.0798      2.00000
     68      -7.0572      2.00000
     69      -6.7838      2.00000
     70      -6.7303      2.00000
     71      -6.6844      2.00000
     72      -6.6361      2.00000
     73      -6.5889      2.00000
     74      -6.5628      2.00000
     75      -6.4220      2.00000
     76      -6.3954      2.00000
     77      -6.3061      2.00000
     78      -6.2467      2.00000
     79      -6.2124      2.00000
     80      -6.1388      2.00000
     81      -5.9828      2.00000
     82      -5.8487      2.00000
     83      -5.8424      2.00000
     84      -5.7270      2.00000
     85      -5.6902      2.00000
     86      -5.6156      2.00000
     87      -5.5823      2.00000
     88      -5.5567      2.00000
     89      -5.5081      2.00000
     90      -5.4913      2.00000
     91      -5.4289      2.00000
     92      -5.4173      2.00000
     93      -5.1949      2.00000
     94      -5.1611      2.00000
     95      -5.1484      2.00000
     96      -5.0746      2.00000
     97      -4.8650      2.00000
     98      -4.8112      2.00000
     99      -4.7858      2.00000
    100      -4.6900      2.00000
    101      -4.6795      2.00000
    102      -4.6265      2.00000
    103      -4.6242      2.00000
    104      -4.5687      2.00000
    105      -4.5652      2.00000
    106      -4.5117      2.00000
    107      -4.4950      2.00000
    108      -4.4376      2.00000
    109      -4.2508      2.00000
    110      -4.2289      2.00000
    111      -4.1594      2.00000
    112      -4.1438      2.00000
    113      -4.1036      2.00000
    114      -4.0447      2.00000
    115      -4.0238      2.00000
    116      -3.9784      2.00000
    117      -3.6304      2.00000
    118      -3.2887      2.00000
    119      -3.2717      2.00000
    120      -3.1070      2.00000
    121      -2.6448      2.00000
    122      -2.6423      2.00000
    123      -2.5924      2.00000
    124      -2.5397      2.00000
    125      -2.4782      2.00000
    126      -2.4319      2.00000
    127      -2.3998      2.00000
    128      -2.3959      2.00000
    129      -2.3098      2.00000
    130      -2.2703      2.00000
    131      -2.2413      2.00000
    132      -2.2004      2.00000
    133      -2.1934      2.00000
    134      -2.1639      2.00000
    135      -2.1445      2.00000
    136      -2.1196      2.00000
    137      -2.0769      2.00000
    138      -2.0133      2.00000
    139      -1.9754      2.00000
    140      -1.8600      2.00000
    141      -1.8553      2.00000
    142      -1.7258      2.00000
    143      -1.6656      2.00000
    144      -1.6591      2.00000
    145      -1.3640      2.00000
    146      -1.2941      2.00000
    147      -1.2855      2.00000
    148      -1.2708      2.00000
    149      -1.1886      2.00000
    150      -1.1797      2.00000
    151      -1.0917      2.00000
    152      -1.0400      2.00001
    153      -0.9923      2.00011
    154      -0.9057      2.00730
    155      -0.8505      2.03969
    156      -0.8218      2.06470
    157       3.6026      0.00000
    158       3.6733      0.00000
    159       3.7486      0.00000
    160       3.8155      0.00000
    161       3.8481      0.00000
    162       3.8715      0.00000
    163       3.9511      0.00000
    164       3.9863      0.00000
    165       4.0917      0.00000
    166       4.1528      0.00000
    167       4.2194      0.00000
    168       4.3335      0.00000
    169       4.8234      0.00000
    170       5.2866      0.00000
    171       5.2945      0.00000
    172       5.6496      0.00000
    173       6.0298      0.00000
    174       6.0912      0.00000
    175       6.2615      0.00000
    176       6.3018      0.00000
    177       6.5864      0.00000
    178       6.6038      0.00000
    179       6.7456      0.00000
    180       6.8536      0.00000
    181       6.9323      0.00000
    182       7.0508      0.00000
    183       7.1391      0.00000
    184       7.2959      0.00000
    185       7.4432      0.00000
    186       7.5845      0.00000
    187       7.6262      0.00000
    188       7.8727      0.00000
    189       7.9649      0.00000
    190       7.9946      0.00000
    191       8.1625      0.00000
    192       8.1967      0.00000
    193       8.3439      0.00000
    194       8.4208      0.00000
    195       8.4638      0.00000
    196       8.5284      0.00000
    197       8.6284      0.00000
    198       8.7016      0.00000
    199       8.7916      0.00000
    200       8.9025      0.00000
    201       9.0014      0.00000
    202       9.1239      0.00000
    203       9.1609      0.00000
    204       9.2230      0.00000
    205       9.2462      0.00000
    206       9.2978      0.00000
    207       9.3233      0.00000
    208       9.5386      0.00000
    209       9.6535      0.00000
    210       9.7171      0.00000
    211       9.9638      0.00000
    212      10.0207      0.00000
    213      10.0668      0.00000
    214      10.0992      0.00000
    215      10.1427      0.00000
    216      10.1590      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0119      2.00000
      3     -21.9327      2.00000
      4     -21.9312      2.00000
      5     -21.9003      2.00000
      6     -21.8937      2.00000
      7     -21.8299      2.00000
      8     -21.8238      2.00000
      9     -21.8067      2.00000
     10     -21.7992      2.00000
     11     -21.7888      2.00000
     12     -21.7740      2.00000
     13     -20.0365      2.00000
     14     -20.0329      2.00000
     15     -20.0318      2.00000
     16     -20.0317      2.00000
     17     -19.8132      2.00000
     18     -19.7784      2.00000
     19     -19.6554      2.00000
     20     -19.6465      2.00000
     21     -19.6375      2.00000
     22     -19.6328      2.00000
     23     -19.5344      2.00000
     24     -19.5314      2.00000
     25     -19.4986      2.00000
     26     -19.4780      2.00000
     27     -19.4730      2.00000
     28     -19.4712      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4631      2.00000
     32     -14.4627      2.00000
     33      -9.8439      2.00000
     34      -9.7937      2.00000
     35      -9.7732      2.00000
     36      -9.7034      2.00000
     37      -9.6739      2.00000
     38      -9.6377      2.00000
     39      -9.5734      2.00000
     40      -9.5255      2.00000
     41      -9.4215      2.00000
     42      -9.2916      2.00000
     43      -9.2446      2.00000
     44      -9.2037      2.00000
     45      -8.7072      2.00000
     46      -8.6967      2.00000
     47      -8.5780      2.00000
     48      -8.5747      2.00000
     49      -8.4446      2.00000
     50      -8.4291      2.00000
     51      -8.2635      2.00000
     52      -8.2580      2.00000
     53      -8.2115      2.00000
     54      -8.1830      2.00000
     55      -8.0536      2.00000
     56      -7.9376      2.00000
     57      -7.5535      2.00000
     58      -7.5175      2.00000
     59      -7.4886      2.00000
     60      -7.4617      2.00000
     61      -7.4225      2.00000
     62      -7.3789      2.00000
     63      -7.3586      2.00000
     64      -7.3421      2.00000
     65      -7.1016      2.00000
     66      -7.0995      2.00000
     67      -7.0728      2.00000
     68      -7.0374      2.00000
     69      -6.7314      2.00000
     70      -6.6750      2.00000
     71      -6.6708      2.00000
     72      -6.6217      2.00000
     73      -6.5955      2.00000
     74      -6.5835      2.00000
     75      -6.4889      2.00000
     76      -6.4870      2.00000
     77      -6.3049      2.00000
     78      -6.3007      2.00000
     79      -6.2247      2.00000
     80      -6.2183      2.00000
     81      -6.0020      2.00000
     82      -5.9203      2.00000
     83      -5.7781      2.00000
     84      -5.7511      2.00000
     85      -5.6539      2.00000
     86      -5.5924      2.00000
     87      -5.5795      2.00000
     88      -5.5470      2.00000
     89      -5.5108      2.00000
     90      -5.4607      2.00000
     91      -5.4116      2.00000
     92      -5.3728      2.00000
     93      -5.2124      2.00000
     94      -5.1965      2.00000
     95      -5.0997      2.00000
     96      -5.0974      2.00000
     97      -4.8521      2.00000
     98      -4.8306      2.00000
     99      -4.7711      2.00000
    100      -4.7234      2.00000
    101      -4.6762      2.00000
    102      -4.6628      2.00000
    103      -4.6124      2.00000
    104      -4.5615      2.00000
    105      -4.5481      2.00000
    106      -4.5125      2.00000
    107      -4.4853      2.00000
    108      -4.4492      2.00000
    109      -4.2618      2.00000
    110      -4.2408      2.00000
    111      -4.2063      2.00000
    112      -4.2028      2.00000
    113      -4.1599      2.00000
    114      -4.0604      2.00000
    115      -4.0584      2.00000
    116      -4.0022      2.00000
    117      -3.4908      2.00000
    118      -3.2127      2.00000
    119      -3.0638      2.00000
    120      -2.9920      2.00000
    121      -2.6185      2.00000
    122      -2.6129      2.00000
    123      -2.5435      2.00000
    124      -2.5336      2.00000
    125      -2.4468      2.00000
    126      -2.4230      2.00000
    127      -2.4094      2.00000
    128      -2.3028      2.00000
    129      -2.3022      2.00000
    130      -2.2636      2.00000
    131      -2.2497      2.00000
    132      -2.1938      2.00000
    133      -2.1836      2.00000
    134      -2.1643      2.00000
    135      -2.1169      2.00000
    136      -2.1047      2.00000
    137      -2.0174      2.00000
    138      -2.0167      2.00000
    139      -1.9466      2.00000
    140      -1.9213      2.00000
    141      -1.8349      2.00000
    142      -1.8173      2.00000
    143      -1.7747      2.00000
    144      -1.7219      2.00000
    145      -1.4767      2.00000
    146      -1.4476      2.00000
    147      -1.2748      2.00000
    148      -1.2672      2.00000
    149      -1.1785      2.00000
    150      -1.1452      2.00000
    151      -1.0648      2.00000
    152      -1.0282      2.00001
    153      -1.0068      2.00005
    154      -0.8853      2.01505
    155      -0.8639      2.02847
    156      -0.8230      2.06387
    157       3.5487      0.00000
    158       3.5733      0.00000
    159       3.7213      0.00000
    160       3.7605      0.00000
    161       3.8021      0.00000
    162       3.8602      0.00000
    163       3.9232      0.00000
    164       3.9590      0.00000
    165       4.1968      0.00000
    166       4.2071      0.00000
    167       4.2897      0.00000
    168       4.3673      0.00000
    169       4.9107      0.00000
    170       5.3494      0.00000
    171       5.5834      0.00000
    172       5.7681      0.00000
    173       6.0286      0.00000
    174       6.1438      0.00000
    175       6.1569      0.00000
    176       6.3166      0.00000
    177       6.3361      0.00000
    178       6.4101      0.00000
    179       6.5729      0.00000
    180       6.7097      0.00000
    181       6.9490      0.00000
    182       6.9752      0.00000
    183       7.1228      0.00000
    184       7.1966      0.00000
    185       7.6624      0.00000
    186       7.6807      0.00000
    187       7.8106      0.00000
    188       7.9209      0.00000
    189       7.9332      0.00000
    190       8.0562      0.00000
    191       8.0907      0.00000
    192       8.1265      0.00000
    193       8.2224      0.00000
    194       8.2395      0.00000
    195       8.3938      0.00000
    196       8.5064      0.00000
    197       8.5406      0.00000
    198       8.6673      0.00000
    199       8.8130      0.00000
    200       8.8981      0.00000
    201       8.9012      0.00000
    202       9.0832      0.00000
    203       9.1811      0.00000
    204       9.2038      0.00000
    205       9.2531      0.00000
    206       9.4714      0.00000
    207       9.5542      0.00000
    208       9.6826      0.00000
    209       9.7497      0.00000
    210       9.8043      0.00000
    211       9.8843      0.00000
    212       9.9208      0.00000
    213       9.9893      0.00000
    214      10.0893      0.00000
    215      10.1244      0.00000
    216      10.2158      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9659      2.00000
      4     -21.9526      2.00000
      5     -21.8781      2.00000
      6     -21.8759      2.00000
      7     -21.8428      2.00000
      8     -21.8353      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7853      2.00000
     12     -21.7758      2.00000
     13     -20.0352      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.7783      2.00000
     18     -19.7495      2.00000
     19     -19.6999      2.00000
     20     -19.6829      2.00000
     21     -19.6026      2.00000
     22     -19.6014      2.00000
     23     -19.5475      2.00000
     24     -19.5450      2.00000
     25     -19.5061      2.00000
     26     -19.5008      2.00000
     27     -19.4686      2.00000
     28     -19.4641      2.00000
     29     -14.4661      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8336      2.00000
     34      -9.8051      2.00000
     35      -9.7552      2.00000
     36      -9.7123      2.00000
     37      -9.6376      2.00000
     38      -9.6261      2.00000
     39      -9.5853      2.00000
     40      -9.5581      2.00000
     41      -9.3841      2.00000
     42      -9.2986      2.00000
     43      -9.2654      2.00000
     44      -9.2198      2.00000
     45      -8.7177      2.00000
     46      -8.7064      2.00000
     47      -8.5844      2.00000
     48      -8.5762      2.00000
     49      -8.4111      2.00000
     50      -8.3598      2.00000
     51      -8.3022      2.00000
     52      -8.2764      2.00000
     53      -8.2101      2.00000
     54      -8.1342      2.00000
     55      -8.1125      2.00000
     56      -7.9867      2.00000
     57      -7.5381      2.00000
     58      -7.5192      2.00000
     59      -7.4927      2.00000
     60      -7.4695      2.00000
     61      -7.3984      2.00000
     62      -7.3752      2.00000
     63      -7.3627      2.00000
     64      -7.3445      2.00000
     65      -7.0973      2.00000
     66      -7.0907      2.00000
     67      -7.0759      2.00000
     68      -7.0472      2.00000
     69      -6.7523      2.00000
     70      -6.6885      2.00000
     71      -6.6780      2.00000
     72      -6.6446      2.00000
     73      -6.5742      2.00000
     74      -6.5545      2.00000
     75      -6.4767      2.00000
     76      -6.4294      2.00000
     77      -6.3219      2.00000
     78      -6.3091      2.00000
     79      -6.2452      2.00000
     80      -6.2020      2.00000
     81      -5.9885      2.00000
     82      -5.9263      2.00000
     83      -5.8109      2.00000
     84      -5.7785      2.00000
     85      -5.6410      2.00000
     86      -5.6085      2.00000
     87      -5.5737      2.00000
     88      -5.5393      2.00000
     89      -5.5033      2.00000
     90      -5.4848      2.00000
     91      -5.4170      2.00000
     92      -5.3655      2.00000
     93      -5.2237      2.00000
     94      -5.1642      2.00000
     95      -5.1190      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7384      2.00000
    101      -4.6967      2.00000
    102      -4.6694      2.00000
    103      -4.6253      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4262      2.00000
    109      -4.2660      2.00000
    110      -4.2484      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1151      2.00000
    114      -4.0409      2.00000
    115      -4.0113      2.00000
    116      -3.8818      2.00000
    117      -3.3343      2.00000
    118      -3.1310      2.00000
    119      -2.9352      2.00000
    120      -2.8806      2.00000
    121      -2.8042      2.00000
    122      -2.7643      2.00000
    123      -2.6224      2.00000
    124      -2.5357      2.00000
    125      -2.4785      2.00000
    126      -2.4233      2.00000
    127      -2.3659      2.00000
    128      -2.3337      2.00000
    129      -2.2977      2.00000
    130      -2.2733      2.00000
    131      -2.2434      2.00000
    132      -2.2124      2.00000
    133      -2.1745      2.00000
    134      -2.1130      2.00000
    135      -2.0783      2.00000
    136      -2.0487      2.00000
    137      -2.0133      2.00000
    138      -1.9910      2.00000
    139      -1.9610      2.00000
    140      -1.9281      2.00000
    141      -1.8611      2.00000
    142      -1.8002      2.00000
    143      -1.7549      2.00000
    144      -1.7385      2.00000
    145      -1.4827      2.00000
    146      -1.4482      2.00000
    147      -1.3476      2.00000
    148      -1.2881      2.00000
    149      -1.2335      2.00000
    150      -1.1691      2.00000
    151      -1.1341      2.00000
    152      -1.1052      2.00000
    153      -0.9558      2.00081
    154      -0.8920      2.01198
    155      -0.8303      2.05803
    156      -0.7747      2.02699
    157       3.5958      0.00000
    158       3.6408      0.00000
    159       3.7017      0.00000
    160       3.7620      0.00000
    161       3.8259      0.00000
    162       3.8759      0.00000
    163       3.9049      0.00000
    164       3.9477      0.00000
    165       4.1306      0.00000
    166       4.2149      0.00000
    167       4.2623      0.00000
    168       4.3309      0.00000
    169       5.0680      0.00000
    170       5.4353      0.00000
    171       5.5029      0.00000
    172       5.7121      0.00000
    173       5.8473      0.00000
    174       5.9905      0.00000
    175       6.0466      0.00000
    176       6.1659      0.00000
    177       6.3454      0.00000
    178       6.3961      0.00000
    179       6.4606      0.00000
    180       6.6037      0.00000
    181       7.0562      0.00000
    182       7.1058      0.00000
    183       7.2668      0.00000
    184       7.3400      0.00000
    185       7.6643      0.00000
    186       7.7633      0.00000
    187       7.8531      0.00000
    188       7.9512      0.00000
    189       8.0367      0.00000
    190       8.0684      0.00000
    191       8.1402      0.00000
    192       8.2203      0.00000
    193       8.3412      0.00000
    194       8.3687      0.00000
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    196       8.4781      0.00000
    197       8.6131      0.00000
    198       8.6653      0.00000
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    200       8.9421      0.00000
    201       9.0513      0.00000
    202       9.1141      0.00000
    203       9.1674      0.00000
    204       9.2750      0.00000
    205       9.3037      0.00000
    206       9.4120      0.00000
    207       9.5100      0.00000
    208       9.5714      0.00000
    209       9.6617      0.00000
    210       9.7460      0.00000
    211       9.8147      0.00000
    212       9.8992      0.00000
    213       9.9855      0.00000
    214      10.0334      0.00000
    215      10.1084      0.00000
    216      10.1500      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0048      2.00000
      3     -21.9829      2.00000
      4     -21.9604      2.00000
      5     -21.8562      2.00000
      6     -21.8537      2.00000
      7     -21.8361      2.00000
      8     -21.8296      2.00000
      9     -21.8071      2.00000
     10     -21.7996      2.00000
     11     -21.7815      2.00000
     12     -21.7716      2.00000
     13     -20.0387      2.00000
     14     -20.0341      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8038      2.00000
     18     -19.7603      2.00000
     19     -19.7130      2.00000
     20     -19.6910      2.00000
     21     -19.5784      2.00000
     22     -19.5606      2.00000
     23     -19.5502      2.00000
     24     -19.5420      2.00000
     25     -19.5153      2.00000
     26     -19.4888      2.00000
     27     -19.4732      2.00000
     28     -19.4719      2.00000
     29     -14.4674      2.00000
     30     -14.4662      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9201      2.00000
     34      -9.8900      2.00000
     35      -9.8373      2.00000
     36      -9.8089      2.00000
     37      -9.7187      2.00000
     38      -9.6564      2.00000
     39      -9.6416      2.00000
     40      -9.6172      2.00000
     41      -9.2384      2.00000
     42      -9.1811      2.00000
     43      -9.0570      2.00000
     44      -9.0239      2.00000
     45      -8.6121      2.00000
     46      -8.6028      2.00000
     47      -8.5880      2.00000
     48      -8.5781      2.00000
     49      -8.4770      2.00000
     50      -8.4172      2.00000
     51      -8.2997      2.00000
     52      -8.2586      2.00000
     53      -8.2428      2.00000
     54      -8.1895      2.00000
     55      -8.1107      2.00000
     56      -7.9641      2.00000
     57      -7.5913      2.00000
     58      -7.5269      2.00000
     59      -7.4519      2.00000
     60      -7.4184      2.00000
     61      -7.4173      2.00000
     62      -7.3911      2.00000
     63      -7.3868      2.00000
     64      -7.3546      2.00000
     65      -7.1428      2.00000
     66      -7.1295      2.00000
     67      -7.0799      2.00000
     68      -7.0573      2.00000
     69      -6.7839      2.00000
     70      -6.7303      2.00000
     71      -6.6840      2.00000
     72      -6.6363      2.00000
     73      -6.5885      2.00000
     74      -6.5630      2.00000
     75      -6.4222      2.00000
     76      -6.3953      2.00000
     77      -6.3060      2.00000
     78      -6.2468      2.00000
     79      -6.2125      2.00000
     80      -6.1387      2.00000
     81      -5.9828      2.00000
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     90      -5.4913      2.00000
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     92      -5.4173      2.00000
     93      -5.1948      2.00000
     94      -5.1612      2.00000
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     96      -5.0746      2.00000
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    115      -4.0236      2.00000
    116      -3.9784      2.00000
    117      -3.6305      2.00000
    118      -3.2886      2.00000
    119      -3.2716      2.00000
    120      -3.1072      2.00000
    121      -2.6447      2.00000
    122      -2.6423      2.00000
    123      -2.5923      2.00000
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    125      -2.4782      2.00000
    126      -2.4320      2.00000
    127      -2.3999      2.00000
    128      -2.3956      2.00000
    129      -2.3098      2.00000
    130      -2.2702      2.00000
    131      -2.2412      2.00000
    132      -2.2005      2.00000
    133      -2.1936      2.00000
    134      -2.1640      2.00000
    135      -2.1445      2.00000
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    139      -1.9754      2.00000
    140      -1.8601      2.00000
    141      -1.8553      2.00000
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    143      -1.6656      2.00000
    144      -1.6592      2.00000
    145      -1.3642      2.00000
    146      -1.2941      2.00000
    147      -1.2856      2.00000
    148      -1.2708      2.00000
    149      -1.1881      2.00000
    150      -1.1799      2.00000
    151      -1.0920      2.00000
    152      -1.0399      2.00001
    153      -0.9923      2.00011
    154      -0.9056      2.00731
    155      -0.8505      2.03968
    156      -0.8218      2.06469
    157       3.6026      0.00000
    158       3.6733      0.00000
    159       3.7487      0.00000
    160       3.8154      0.00000
    161       3.8481      0.00000
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    168       4.3335      0.00000
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    170       5.2869      0.00000
    171       5.2947      0.00000
    172       5.6489      0.00000
    173       6.0293      0.00000
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    179       6.7456      0.00000
    180       6.8537      0.00000
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    182       7.0507      0.00000
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    211       9.9639      0.00000
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    213      10.0676      0.00000
    214      10.0997      0.00000
    215      10.1430      0.00000
    216      10.1588      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9525      2.00000
      5     -21.8780      2.00000
      6     -21.8761      2.00000
      7     -21.8427      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7759      2.00000
     13     -20.0352      2.00000
     14     -20.0333      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.7783      2.00000
     18     -19.7495      2.00000
     19     -19.7000      2.00000
     20     -19.6828      2.00000
     21     -19.6026      2.00000
     22     -19.6014      2.00000
     23     -19.5474      2.00000
     24     -19.5450      2.00000
     25     -19.5061      2.00000
     26     -19.5008      2.00000
     27     -19.4688      2.00000
     28     -19.4639      2.00000
     29     -14.4661      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8340      2.00000
     34      -9.8046      2.00000
     35      -9.7552      2.00000
     36      -9.7127      2.00000
     37      -9.6367      2.00000
     38      -9.6265      2.00000
     39      -9.5852      2.00000
     40      -9.5584      2.00000
     41      -9.3842      2.00000
     42      -9.2982      2.00000
     43      -9.2658      2.00000
     44      -9.2196      2.00000
     45      -8.7179      2.00000
     46      -8.7061      2.00000
     47      -8.5846      2.00000
     48      -8.5760      2.00000
     49      -8.4112      2.00000
     50      -8.3597      2.00000
     51      -8.3022      2.00000
     52      -8.2770      2.00000
     53      -8.2100      2.00000
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     55      -8.1128      2.00000
     56      -7.9855      2.00000
     57      -7.5384      2.00000
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     59      -7.4928      2.00000
     60      -7.4694      2.00000
     61      -7.3984      2.00000
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     63      -7.3630      2.00000
     64      -7.3445      2.00000
     65      -7.0974      2.00000
     66      -7.0906      2.00000
     67      -7.0759      2.00000
     68      -7.0472      2.00000
     69      -6.7523      2.00000
     70      -6.6883      2.00000
     71      -6.6777      2.00000
     72      -6.6448      2.00000
     73      -6.5742      2.00000
     74      -6.5544      2.00000
     75      -6.4765      2.00000
     76      -6.4297      2.00000
     77      -6.3225      2.00000
     78      -6.3090      2.00000
     79      -6.2451      2.00000
     80      -6.2016      2.00000
     81      -5.9884      2.00000
     82      -5.9265      2.00000
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     84      -5.7782      2.00000
     85      -5.6410      2.00000
     86      -5.6083      2.00000
     87      -5.5738      2.00000
     88      -5.5396      2.00000
     89      -5.5032      2.00000
     90      -5.4848      2.00000
     91      -5.4171      2.00000
     92      -5.3654      2.00000
     93      -5.2237      2.00000
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     95      -5.1190      2.00000
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     97      -4.8882      2.00000
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     99      -4.7762      2.00000
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    153      -0.9558      2.00080
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    155      -0.8305      2.05790
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    157       3.5957      0.00000
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    211       9.8150      0.00000
    212       9.8994      0.00000
    213       9.9859      0.00000
    214      10.0332      0.00000
    215      10.1088      0.00000
    216      10.1511      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0118      2.00000
      3     -21.9327      2.00000
      4     -21.9312      2.00000
      5     -21.9005      2.00000
      6     -21.8935      2.00000
      7     -21.8294      2.00000
      8     -21.8241      2.00000
      9     -21.8071      2.00000
     10     -21.7991      2.00000
     11     -21.7888      2.00000
     12     -21.7739      2.00000
     13     -20.0365      2.00000
     14     -20.0327      2.00000
     15     -20.0319      2.00000
     16     -20.0317      2.00000
     17     -19.8132      2.00000
     18     -19.7783      2.00000
     19     -19.6555      2.00000
     20     -19.6464      2.00000
     21     -19.6376      2.00000
     22     -19.6327      2.00000
     23     -19.5347      2.00000
     24     -19.5309      2.00000
     25     -19.4990      2.00000
     26     -19.4780      2.00000
     27     -19.4730      2.00000
     28     -19.4711      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4631      2.00000
     32     -14.4627      2.00000
     33      -9.8445      2.00000
     34      -9.7932      2.00000
     35      -9.7716      2.00000
     36      -9.7054      2.00000
     37      -9.6735      2.00000
     38      -9.6379      2.00000
     39      -9.5728      2.00000
     40      -9.5257      2.00000
     41      -9.4216      2.00000
     42      -9.2913      2.00000
     43      -9.2443      2.00000
     44      -9.2041      2.00000
     45      -8.7073      2.00000
     46      -8.6968      2.00000
     47      -8.5779      2.00000
     48      -8.5747      2.00000
     49      -8.4444      2.00000
     50      -8.4291      2.00000
     51      -8.2640      2.00000
     52      -8.2578      2.00000
     53      -8.2112      2.00000
     54      -8.1831      2.00000
     55      -8.0536      2.00000
     56      -7.9377      2.00000
     57      -7.5536      2.00000
     58      -7.5174      2.00000
     59      -7.4885      2.00000
     60      -7.4618      2.00000
     61      -7.4225      2.00000
     62      -7.3789      2.00000
     63      -7.3588      2.00000
     64      -7.3419      2.00000
     65      -7.1016      2.00000
     66      -7.0995      2.00000
     67      -7.0727      2.00000
     68      -7.0375      2.00000
     69      -6.7313      2.00000
     70      -6.6751      2.00000
     71      -6.6708      2.00000
     72      -6.6217      2.00000
     73      -6.5954      2.00000
     74      -6.5837      2.00000
     75      -6.4891      2.00000
     76      -6.4869      2.00000
     77      -6.3050      2.00000
     78      -6.3006      2.00000
     79      -6.2246      2.00000
     80      -6.2182      2.00000
     81      -6.0019      2.00000
     82      -5.9204      2.00000
     83      -5.7779      2.00000
     84      -5.7512      2.00000
     85      -5.6538      2.00000
     86      -5.5925      2.00000
     87      -5.5794      2.00000
     88      -5.5471      2.00000
     89      -5.5110      2.00000
     90      -5.4605      2.00000
     91      -5.4116      2.00000
     92      -5.3729      2.00000
     93      -5.2124      2.00000
     94      -5.1965      2.00000
     95      -5.0998      2.00000
     96      -5.0974      2.00000
     97      -4.8522      2.00000
     98      -4.8306      2.00000
     99      -4.7711      2.00000
    100      -4.7234      2.00000
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    157       3.5487      0.00000
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    214      10.0898      0.00000
    215      10.1233      0.00000
    216      10.2170      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9661      2.00000
      4     -21.9525      2.00000
      5     -21.8782      2.00000
      6     -21.8759      2.00000
      7     -21.8426      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0316      2.00000
     17     -19.7783      2.00000
     18     -19.7495      2.00000
     19     -19.7001      2.00000
     20     -19.6828      2.00000
     21     -19.6025      2.00000
     22     -19.6016      2.00000
     23     -19.5472      2.00000
     24     -19.5452      2.00000
     25     -19.5062      2.00000
     26     -19.5007      2.00000
     27     -19.4688      2.00000
     28     -19.4639      2.00000
     29     -14.4661      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8350      2.00000
     34      -9.8039      2.00000
     35      -9.7526      2.00000
     36      -9.7153      2.00000
     37      -9.6370      2.00000
     38      -9.6263      2.00000
     39      -9.5848      2.00000
     40      -9.5586      2.00000
     41      -9.3844      2.00000
     42      -9.2976      2.00000
     43      -9.2656      2.00000
     44      -9.2202      2.00000
     45      -8.7180      2.00000
     46      -8.7062      2.00000
     47      -8.5845      2.00000
     48      -8.5759      2.00000
     49      -8.4111      2.00000
     50      -8.3597      2.00000
     51      -8.3021      2.00000
     52      -8.2769      2.00000
     53      -8.2103      2.00000
     54      -8.1345      2.00000
     55      -8.1127      2.00000
     56      -7.9857      2.00000
     57      -7.5385      2.00000
     58      -7.5193      2.00000
     59      -7.4925      2.00000
     60      -7.4692      2.00000
     61      -7.3981      2.00000
     62      -7.3757      2.00000
     63      -7.3628      2.00000
     64      -7.3442      2.00000
     65      -7.0975      2.00000
     66      -7.0906      2.00000
     67      -7.0757      2.00000
     68      -7.0473      2.00000
     69      -6.7521      2.00000
     70      -6.6884      2.00000
     71      -6.6776      2.00000
     72      -6.6447      2.00000
     73      -6.5746      2.00000
     74      -6.5548      2.00000
     75      -6.4765      2.00000
     76      -6.4295      2.00000
     77      -6.3225      2.00000
     78      -6.3090      2.00000
     79      -6.2449      2.00000
     80      -6.2016      2.00000
     81      -5.9883      2.00000
     82      -5.9264      2.00000
     83      -5.8110      2.00000
     84      -5.7784      2.00000
     85      -5.6410      2.00000
     86      -5.6083      2.00000
     87      -5.5738      2.00000
     88      -5.5396      2.00000
     89      -5.5033      2.00000
     90      -5.4847      2.00000
     91      -5.4170      2.00000
     92      -5.3654      2.00000
     93      -5.2238      2.00000
     94      -5.1642      2.00000
     95      -5.1189      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7762      2.00000
    100      -4.7385      2.00000
    101      -4.6967      2.00000
    102      -4.6694      2.00000
    103      -4.6253      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4627      2.00000
    108      -4.4263      2.00000
    109      -4.2660      2.00000
    110      -4.2484      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1152      2.00000
    114      -4.0407      2.00000
    115      -4.0113      2.00000
    116      -3.8819      2.00000
    117      -3.3344      2.00000
    118      -3.1311      2.00000
    119      -2.9353      2.00000
    120      -2.8808      2.00000
    121      -2.8043      2.00000
    122      -2.7640      2.00000
    123      -2.6223      2.00000
    124      -2.5358      2.00000
    125      -2.4784      2.00000
    126      -2.4232      2.00000
    127      -2.3661      2.00000
    128      -2.3340      2.00000
    129      -2.2978      2.00000
    130      -2.2732      2.00000
    131      -2.2434      2.00000
    132      -2.2124      2.00000
    133      -2.1745      2.00000
    134      -2.1129      2.00000
    135      -2.0778      2.00000
    136      -2.0484      2.00000
    137      -2.0133      2.00000
    138      -1.9910      2.00000
    139      -1.9610      2.00000
    140      -1.9283      2.00000
    141      -1.8610      2.00000
    142      -1.8003      2.00000
    143      -1.7549      2.00000
    144      -1.7388      2.00000
    145      -1.4827      2.00000
    146      -1.4484      2.00000
    147      -1.3476      2.00000
    148      -1.2883      2.00000
    149      -1.2336      2.00000
    150      -1.1688      2.00000
    151      -1.1341      2.00000
    152      -1.1051      2.00000
    153      -0.9558      2.00080
    154      -0.8919      2.01203
    155      -0.8304      2.05791
    156      -0.7745      2.02659
    157       3.5956      0.00000
    158       3.6410      0.00000
    159       3.7018      0.00000
    160       3.7619      0.00000
    161       3.8259      0.00000
    162       3.8756      0.00000
    163       3.9050      0.00000
    164       3.9479      0.00000
    165       4.1308      0.00000
    166       4.2146      0.00000
    167       4.2622      0.00000
    168       4.3310      0.00000
    169       5.0680      0.00000
    170       5.4353      0.00000
    171       5.5031      0.00000
    172       5.7119      0.00000
    173       5.8472      0.00000
    174       5.9910      0.00000
    175       6.0463      0.00000
    176       6.1659      0.00000
    177       6.3454      0.00000
    178       6.3961      0.00000
    179       6.4610      0.00000
    180       6.6031      0.00000
    181       7.0558      0.00000
    182       7.1063      0.00000
    183       7.2679      0.00000
    184       7.3397      0.00000
    185       7.6647      0.00000
    186       7.7630      0.00000
    187       7.8531      0.00000
    188       7.9513      0.00000
    189       8.0352      0.00000
    190       8.0690      0.00000
    191       8.1386      0.00000
    192       8.2209      0.00000
    193       8.3414      0.00000
    194       8.3677      0.00000
    195       8.4285      0.00000
    196       8.4782      0.00000
    197       8.6132      0.00000
    198       8.6647      0.00000
    199       8.8263      0.00000
    200       8.9428      0.00000
    201       9.0520      0.00000
    202       9.1140      0.00000
    203       9.1679      0.00000
    204       9.2751      0.00000
    205       9.3037      0.00000
    206       9.4115      0.00000
    207       9.5103      0.00000
    208       9.5716      0.00000
    209       9.6616      0.00000
    210       9.7460      0.00000
    211       9.8148      0.00000
    212       9.8994      0.00000
    213       9.9864      0.00000
    214      10.0331      0.00000
    215      10.1084      0.00000
    216      10.1508      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9526      2.00000
      5     -21.8781      2.00000
      6     -21.8760      2.00000
      7     -21.8425      2.00000
      8     -21.8355      2.00000
      9     -21.8123      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0353      2.00000
     14     -20.0331      2.00000
     15     -20.0322      2.00000
     16     -20.0316      2.00000
     17     -19.7783      2.00000
     18     -19.7495      2.00000
     19     -19.7000      2.00000
     20     -19.6828      2.00000
     21     -19.6025      2.00000
     22     -19.6016      2.00000
     23     -19.5471      2.00000
     24     -19.5453      2.00000
     25     -19.5063      2.00000
     26     -19.5007      2.00000
     27     -19.4686      2.00000
     28     -19.4641      2.00000
     29     -14.4661      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8348      2.00000
     34      -9.8037      2.00000
     35      -9.7535      2.00000
     36      -9.7146      2.00000
     37      -9.6376      2.00000
     38      -9.6264      2.00000
     39      -9.5845      2.00000
     40      -9.5583      2.00000
     41      -9.3842      2.00000
     42      -9.2985      2.00000
     43      -9.2649      2.00000
     44      -9.2204      2.00000
     45      -8.7178      2.00000
     46      -8.7064      2.00000
     47      -8.5842      2.00000
     48      -8.5763      2.00000
     49      -8.4108      2.00000
     50      -8.3599      2.00000
     51      -8.3023      2.00000
     52      -8.2768      2.00000
     53      -8.2103      2.00000
     54      -8.1330      2.00000
     55      -8.1131      2.00000
     56      -7.9868      2.00000
     57      -7.5383      2.00000
     58      -7.5193      2.00000
     59      -7.4924      2.00000
     60      -7.4692      2.00000
     61      -7.3981      2.00000
     62      -7.3755      2.00000
     63      -7.3630      2.00000
     64      -7.3445      2.00000
     65      -7.0975      2.00000
     66      -7.0905      2.00000
     67      -7.0757      2.00000
     68      -7.0473      2.00000
     69      -6.7522      2.00000
     70      -6.6884      2.00000
     71      -6.6777      2.00000
     72      -6.6447      2.00000
     73      -6.5744      2.00000
     74      -6.5545      2.00000
     75      -6.4766      2.00000
     76      -6.4295      2.00000
     77      -6.3224      2.00000
     78      -6.3086      2.00000
     79      -6.2452      2.00000
     80      -6.2018      2.00000
     81      -5.9884      2.00000
     82      -5.9264      2.00000
     83      -5.8109      2.00000
     84      -5.7785      2.00000
     85      -5.6410      2.00000
     86      -5.6084      2.00000
     87      -5.5736      2.00000
     88      -5.5394      2.00000
     89      -5.5033      2.00000
     90      -5.4849      2.00000
     91      -5.4169      2.00000
     92      -5.3654      2.00000
     93      -5.2238      2.00000
     94      -5.1641      2.00000
     95      -5.1190      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7385      2.00000
    101      -4.6968      2.00000
    102      -4.6693      2.00000
    103      -4.6253      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4262      2.00000
    109      -4.2661      2.00000
    110      -4.2483      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1151      2.00000
    114      -4.0409      2.00000
    115      -4.0112      2.00000
    116      -3.8818      2.00000
    117      -3.3345      2.00000
    118      -3.1310      2.00000
    119      -2.9350      2.00000
    120      -2.8808      2.00000
    121      -2.8045      2.00000
    122      -2.7639      2.00000
    123      -2.6224      2.00000
    124      -2.5358      2.00000
    125      -2.4782      2.00000
    126      -2.4234      2.00000
    127      -2.3661      2.00000
    128      -2.3338      2.00000
    129      -2.2976      2.00000
    130      -2.2734      2.00000
    131      -2.2434      2.00000
    132      -2.2123      2.00000
    133      -2.1746      2.00000
    134      -2.1128      2.00000
    135      -2.0783      2.00000
    136      -2.0486      2.00000
    137      -2.0133      2.00000
    138      -1.9908      2.00000
    139      -1.9609      2.00000
    140      -1.9286      2.00000
    141      -1.8612      2.00000
    142      -1.8003      2.00000
    143      -1.7544      2.00000
    144      -1.7387      2.00000
    145      -1.4827      2.00000
    146      -1.4483      2.00000
    147      -1.3477      2.00000
    148      -1.2880      2.00000
    149      -1.2335      2.00000
    150      -1.1690      2.00000
    151      -1.1341      2.00000
    152      -1.1052      2.00000
    153      -0.9558      2.00081
    154      -0.8920      2.01201
    155      -0.8303      2.05800
    156      -0.7747      2.02709
    157       3.5958      0.00000
    158       3.6408      0.00000
    159       3.7018      0.00000
    160       3.7620      0.00000
    161       3.8259      0.00000
    162       3.8753      0.00000
    163       3.9051      0.00000
    164       3.9479      0.00000
    165       4.1307      0.00000
    166       4.2148      0.00000
    167       4.2620      0.00000
    168       4.3311      0.00000
    169       5.0678      0.00000
    170       5.4355      0.00000
    171       5.5033      0.00000
    172       5.7122      0.00000
    173       5.8469      0.00000
    174       5.9909      0.00000
    175       6.0459      0.00000
    176       6.1655      0.00000
    177       6.3453      0.00000
    178       6.3968      0.00000
    179       6.4609      0.00000
    180       6.6032      0.00000
    181       7.0560      0.00000
    182       7.1060      0.00000
    183       7.2679      0.00000
    184       7.3397      0.00000
    185       7.6647      0.00000
    186       7.7632      0.00000
    187       7.8534      0.00000
    188       7.9513      0.00000
    189       8.0360      0.00000
    190       8.0674      0.00000
    191       8.1403      0.00000
    192       8.2192      0.00000
    193       8.3411      0.00000
    194       8.3693      0.00000
    195       8.4288      0.00000
    196       8.4791      0.00000
    197       8.6117      0.00000
    198       8.6649      0.00000
    199       8.8261      0.00000
    200       8.9429      0.00000
    201       9.0511      0.00000
    202       9.1140      0.00000
    203       9.1681      0.00000
    204       9.2746      0.00000
    205       9.3031      0.00000
    206       9.4123      0.00000
    207       9.5103      0.00000
    208       9.5717      0.00000
    209       9.6617      0.00000
    210       9.7460      0.00000
    211       9.8144      0.00000
    212       9.8999      0.00000
    213       9.9861      0.00000
    214      10.0327      0.00000
    215      10.1086      0.00000
    216      10.1502      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.097  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.706   0.000   2.579
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.626   0.044   0.000   0.670
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.941 131.262  39.663 249.866

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.52: real time    7.53
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.74163 -2965.33352 -3819.28084     0.08790     0.09362    -0.17731
  Hartree  3196.44441  3660.96681  3274.97281     0.06561    -0.01332    -0.07951
  E(xc)   -1437.39139 -1434.99298 -1436.86900     0.00014     0.00013    -0.00103
  Local   -3195.08124 -4499.77579 -3309.20925    -0.16874    -0.02937     0.25175
  n-local  -948.34997  -979.40465  -965.23355    -0.00427     0.00027    -0.00284
  augment   313.69452   319.30037   317.86035     0.00173    -0.00096     0.00039
  Kinetic  5261.08283  5254.24952  5293.29026    -0.00030    -0.03981     0.06950
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.85126     0.20351     0.72452    -0.01794     0.01056     0.06095
  in kB       1.78484     0.42670     1.51910    -0.03762     0.02215     0.12779
  external pressure =        1.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.126E-02 -.103E-02 -.505E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.862E-04 -.160E-03 0.332E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.798E-04 0.347E-03 -.132E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.345E-03 0.796E-04 0.264E-04
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   -.940E-04 0.371E-03 0.453E-06
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.319E-03 0.149E-03 0.475E-04
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.118E-02 -.355E-03 -.463E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.455E-04 -.134E-03 0.453E-03
   -.757E+02 -.889E+02 0.125E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.203E-03 0.113E-02 -.371E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.283E-04 0.309E-03 0.939E-03
   -.757E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.136E-03 -.616E-03 -.169E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.308E-03 -.236E-03 0.394E-03
   -.642E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.326E+02 0.194E+02   -.829E-04 -.232E-02 -.275E-04
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.663E-03 -.506E-04 0.645E-03
   -.641E+02 0.753E+02 0.128E+03   0.471E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.927E-03 0.263E-03 -.793E-03
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.273E-03 0.698E-04 0.772E-03
   -.819E+02 -.160E+03 -.481E+01   0.912E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.142E-02 -.334E-03 0.892E-03
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.114E-03 0.149E-03 -.251E-03
   -.819E+02 0.160E+03 -.489E+01   0.912E+02 -.183E+03 -.286E+02   -.930E+01 0.228E+02 0.335E+02   -.457E-03 -.782E-03 -.160E-03
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.112E-03 -.289E-03 -.281E-03
   0.996E+01 -.161E+03 0.414E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.338E+02   0.222E-03 -.387E-03 0.134E-02
   -.996E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   0.227E-03 -.337E-03 -.135E-02
   0.996E+01 0.161E+03 0.413E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.339E+02   -.116E-03 -.268E-04 0.821E-03
   -.995E+01 -.161E+03 0.414E+01   0.198E+02 0.185E+03 0.297E+02   -.984E+01 -.245E+02 -.339E+02   -.423E-03 0.234E-04 -.107E-02
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   -.238E-03 -.361E-03 -.441E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.229E-03 -.163E-03 0.356E-03
   -.587E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.278E-03 0.510E-04 -.235E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.125E-03 0.155E-03 0.299E-03
   0.423E+02 0.389E+02 -.924E+02   -.453E+02 -.424E+02 0.988E+02   0.298E+01 0.343E+01 -.635E+01   -.162E-02 0.809E-03 -.316E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.590E-04 0.747E-04 0.245E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.279E-03 0.172E-05 -.110E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.306E-03 -.341E-04 0.157E-03
   -.271E+02 0.110E+03 -.467E+01   0.274E+02 -.118E+03 0.452E+01   -.289E+00 0.777E+01 0.151E+00   0.476E-03 -.289E-03 0.706E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   0.742E-04 0.127E-03 -.499E-03
   -.271E+02 -.110E+03 -.469E+01   0.274E+02 0.118E+03 0.454E+01   -.289E+00 -.777E+01 0.150E+00   -.213E-03 -.113E-03 0.482E-03
   0.271E+02 0.110E+03 -.467E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   -.647E-04 -.135E-03 -.393E-03
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.172E-04 -.948E-05 -.135E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.645E-04 -.434E-05 0.131E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.725E-05 -.397E-05 -.412E-04
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.455E-04 0.202E-04 0.689E-04
   0.201E+02 0.209E+02 -.455E+02   -.223E+02 -.233E+02 0.500E+02   0.224E+01 0.244E+01 -.461E+01   -.651E-03 -.138E-04 -.945E-04
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.542E-05 0.347E-04 0.327E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.177E-03 -.125E-04 -.642E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.353E-04 -.181E-04 0.102E-04
   -.709E+01 0.548E+02 -.743E+00   0.740E+01 -.604E+02 0.645E+00   -.312E+00 0.569E+01 0.946E-01   0.918E-04 -.530E-04 0.188E-03
   0.709E+01 -.548E+02 -.746E+00   -.740E+01 0.604E+02 0.648E+00   0.312E+00 -.569E+01 0.947E-01   0.115E-06 0.475E-04 -.127E-03
   -.709E+01 -.548E+02 -.745E+00   0.740E+01 0.604E+02 0.647E+00   -.312E+00 -.569E+01 0.945E-01   -.634E-04 -.208E-04 0.173E-03
   0.709E+01 0.548E+02 -.743E+00   -.740E+01 -.604E+02 0.645E+00   0.312E+00 0.569E+01 0.946E-01   -.120E-04 -.666E-05 -.122E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.337E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.138E-03 0.535E-04 -.108E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.428E-05 0.500E-04 -.483E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.195E-03 0.864E-04 0.121E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.329E-05 0.288E-04 -.804E-04
   0.360E+01 0.244E+02 0.305E+02   -.288E+01 -.290E+02 -.352E+02   -.728E+00 0.464E+01 0.479E+01   -.160E-03 0.126E-03 0.131E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.134E-04 0.213E-04 -.469E-04
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.112E-03 0.264E-04 0.575E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.391E-04 -.769E-04 -.705E-04
   -.389E+02 0.802E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.165E-03 -.480E-05 0.156E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.252E-04 0.153E-04 -.126E-03
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.130E-03 0.310E-04 0.152E-03
   0.389E+02 0.802E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.149E-04 -.920E-04 -.947E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.701E-04 0.102E-04 0.839E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.418E-04 0.785E-04 -.136E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.581E-04 0.659E-04 0.224E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.432E-04 0.278E-04 -.119E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.503E-04 -.369E-05 0.973E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.183E-04 0.207E-04 -.773E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.156E-04 0.490E-04 0.195E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.111E-05 -.764E-04 -.101E-03
   -.511E+02 0.359E+00 0.463E+02   0.560E+02 0.997E-01 -.493E+02   -.495E+01 -.464E+00 0.294E+01   -.549E-03 0.200E-03 0.408E-03
   0.511E+02 -.346E+00 0.463E+02   -.561E+02 -.115E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.205E-05 0.126E-03 -.341E-03
   -.511E+02 -.340E+00 0.464E+02   0.560E+02 -.121E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   0.492E-03 0.286E-03 0.656E-03
   0.511E+02 0.349E+00 0.463E+02   -.560E+02 0.112E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.919E-04 -.657E-04 -.526E-03
   0.140E+03 0.201E+02 0.403E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.281E-03 0.562E-04 0.449E-03
   -.140E+03 -.201E+02 0.405E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.920E-04 0.226E-03 -.442E-03
   0.140E+03 -.201E+02 0.405E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.774E-04 0.296E-03 0.890E-03
   -.140E+03 0.201E+02 0.403E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.314E-03 0.503E-04 -.369E-03
   -.309E+02 0.549E+01 -.112E+01   0.303E+02 -.563E+01 0.101E+01   0.643E+00 0.149E+00 0.112E+00   0.182E-02 -.120E-02 -.234E-02
   0.310E+02 -.555E+01 -.111E+01   -.304E+02 0.569E+01 0.988E+00   -.642E+00 -.145E+00 0.116E+00   -.164E-03 -.286E-03 0.189E-02
   -.310E+02 -.561E+01 -.109E+01   0.303E+02 0.576E+01 0.970E+00   0.641E+00 -.147E+00 0.118E+00   -.597E-03 -.184E-02 -.940E-04
   0.310E+02 0.555E+01 -.111E+01   -.304E+02 -.569E+01 0.992E+00   -.642E+00 0.145E+00 0.115E+00   0.529E-03 -.273E-03 0.184E-03
 -----------------------------------------------------------------------------------------------
   -.109E-01 0.260E-01 -.870E+02   -.117E-12 -.274E-12 -.124E-12   0.690E-02 -.208E-01 0.869E+02   0.213E-02 -.608E-02 -.415E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008576     -0.000448      0.002088
      5.85174      4.41008      7.77832         0.008398     -0.000820      0.003045
      7.23227      0.58482      2.05292        -0.008125     -0.000709      0.002744
      1.49040      7.06570      7.77832         0.008365      0.000870      0.002333
      1.17849      1.78907      2.03720        -0.003099      0.006174      0.002425
      7.54419      5.86146      7.76259         0.002067     -0.006403      0.002829
      5.53982      2.03619      2.03720        -0.001834     -0.006476      0.003029
      3.18285      5.61433      7.76259         0.002265      0.006424      0.001873
      3.88750      5.58035      0.47905        -0.013799      0.001341      0.021373
      4.83517      2.07017      6.20445         0.001270     -0.001276     -0.001073
      8.24884      5.89543      0.47905        -0.001090     -0.001276     -0.000847
      0.47384      1.75509      6.20445         0.001633      0.001217     -0.001847
      2.19921      7.04183      0.44383         0.010619      0.011828     -0.008884
      6.52346      0.60869      6.16923        -0.002974      0.000244     -0.000773
      6.56055      4.43396      0.44383         0.002906      0.000406     -0.000458
      2.16213      3.21657      6.16923        -0.002982     -0.000233     -0.001455
      4.95944      4.93485      3.06032         0.002312     -0.004756     -0.005228
      3.76324      2.71567      8.78572        -0.001971      0.004643     -0.006392
      0.59810      6.54093      3.06032         0.001461      0.004326     -0.006406
      8.12457      1.10959      8.78572        -0.001943     -0.004388     -0.006127
      4.40000      4.87738      5.22096        -0.000199     -0.006068      0.002652
      4.32268      2.77314     10.94636         0.000152      0.006445      0.002395
      0.03866      6.59841      5.22096         0.000162      0.006368      0.002181
      8.68401      1.05212     10.94636         0.000110     -0.006287      0.001642
      2.37244      2.12406      1.73943         0.015918     -0.015767     -0.014176
      6.35023      5.52646      7.46483        -0.014646      0.016363     -0.013912
      6.73378      1.70120      1.73943         0.014350      0.016438     -0.013718
      1.98889      5.94933      7.46483        -0.014605     -0.016348     -0.014157
      2.81168      6.04831      0.95156        -0.067207     -0.041051      0.062868
      5.91099      1.60222      6.67695         0.005409      0.007552      0.013105
      7.17302      5.42748      0.95156        -0.005513      0.007147      0.013190
      1.54966      2.22304      6.67695         0.005610     -0.007447      0.013374
      4.70718      4.30298      4.13649        -0.000723      0.014736      0.004159
      4.01549      3.34754      9.86189         0.000864     -0.014980      0.005520
      0.34584      7.17281      4.13649        -0.001030     -0.014200      0.006921
      8.37683      0.47772      9.86189         0.000865      0.014579      0.005344
      2.98832      1.39735      1.17067        -0.001123      0.002090      0.000925
      5.73435      6.25318      6.89606         0.001000     -0.002199      0.001065
      7.34966      2.42791      1.17067        -0.000925     -0.002187      0.001054
      1.37301      5.22261      6.89606         0.001024      0.002182      0.001044
      2.36977      5.57205      1.85315         0.066101      0.022398     -0.066965
      6.34540      2.07847      7.57855        -0.000259     -0.001135     -0.000523
      6.73861      5.90374      1.85315         0.000263     -0.001146     -0.000484
      1.98406      1.74679      7.57855        -0.000256      0.001144     -0.000531
      4.76269      3.19589      4.11436        -0.000214      0.000970     -0.001241
      3.95998      4.45464      9.83976         0.000157     -0.000922     -0.001447
      0.40136      0.62937      4.11436        -0.000133     -0.001016     -0.001354
      8.32132      7.02115      9.83976         0.000212      0.000946     -0.001265
      0.71609      4.85159      3.46300        -0.000953      0.001852      0.002018
      8.00658      2.79893      9.18840         0.000768     -0.002416      0.001384
      5.07743      6.62420      3.46300        -0.000896     -0.002574      0.001289
      3.64524      1.02633      9.18840         0.000729      0.002376      0.001430
      0.74117      3.15247      3.13074        -0.002680      0.007370      0.007673
      7.98150      4.49805      8.85614         0.002858     -0.007574      0.007856
      5.10251      0.67279      3.13074        -0.002846     -0.007569      0.007846
      3.62016      6.97773      8.85614         0.002917      0.007675      0.007727
      1.38574      3.72703      4.60455        -0.002536      0.002723     -0.006940
      7.33694      3.92350     10.32994         0.002771     -0.002713     -0.006998
      5.74708      0.09823      4.60455        -0.002756     -0.002678     -0.007005
      2.97560      7.55229     10.32994         0.002273      0.003011     -0.005846
      7.95018      4.68042      4.99747         0.003589     -0.003885     -0.001569
      0.77249      2.97011     10.72287        -0.003570      0.003848     -0.001538
      3.58884      6.79537      4.99747         0.003652      0.003804     -0.001666
      5.13383      0.85515     10.72287        -0.003588     -0.003883     -0.001489
      8.13240      3.03149      5.17369        -0.000584      0.006752     -0.003856
      0.59027      4.61903     10.89909         0.000794     -0.006806     -0.003821
      3.77106      0.79377      5.17369        -0.000598     -0.006809     -0.003885
      4.95161      6.85675     10.89909         0.001029      0.007661     -0.003935
      0.63090      3.88174      3.88237         0.009272     -0.005329     -0.001242
      8.09177      3.76879      9.60776        -0.009238      0.005326     -0.001382
      4.99224      7.59405      3.88237         0.009195      0.005387     -0.001548
      3.73043      0.05648      9.60776        -0.008970     -0.005430     -0.001832
      8.04581      3.79255      4.47702        -0.010703     -0.004060      0.003180
      0.67686      3.85797     10.20242         0.010588      0.004199      0.003581
      3.68447      0.03271      4.47702        -0.010514      0.004250      0.003805
      5.03820      7.61781     10.20242         0.010497     -0.004616      0.003167
      4.72373      3.82033      1.26521        -0.000317      0.000220     -0.000460
      3.99894      3.83020      6.99060        -0.000522     -0.000529     -0.001912
      0.36239      0.00493      1.26521         0.000769      0.000309     -0.002542
      8.36028      7.64559      6.99060        -0.000695      0.000814     -0.001404
 -----------------------------------------------------------------------------------
    total drift:                               -0.001897     -0.000896     -0.157971


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62167288 eV

  energy  without entropy=     -482.63891789  energy(sigma->0) =     -482.62742121

 d Force =-0.5646557E-05[-0.992E-03, 0.980E-03]  d Energy =-0.4958289E-05-0.688E-06
 d Force = 0.3350350E+00[ 0.334E+00, 0.336E+00]  d Ewald  = 0.3350624E+00-0.274E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  37/ 66
  Displacement:        2/  2
  Total:              74/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   40.69: real time   40.78


----------------------------------------- Iteration   76(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.98: real time    4.98
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.07: real time    5.08

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) :-0.8613150E-04  (-0.3555472E-02)
 number of electron     312.0020641 magnetization 
 augmentation part       51.5869253 magnetization 

 Broyden mixing:
  rms(total) = 0.82456E-02    rms(broyden)= 0.82359E-02
  rms(prec ) = 0.94849E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.93149769
  -Hartree energ DENC   =    -10132.57244364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33664269
  PAW double counting   =     28140.90844419   -28902.04797001
  entropy T*S    EENTRO =         0.01724102
  eigenvalues    EBANDS =     -2544.72137415
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62175910 eV

  energy without entropy =     -482.63900012  energy(sigma->0) =     -482.62750611


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   76(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.58: real time    5.59
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.66: real time    5.68

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) : 0.6438804E-04  (-0.3056949E-04)
 number of electron     312.0020641 magnetization 
 augmentation part       51.5872207 magnetization 

 Broyden mixing:
  rms(total) = 0.45184E-02    rms(broyden)= 0.45175E-02
  rms(prec ) = 0.51056E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8713
  1.8713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.93149769
  -Hartree energ DENC   =    -10132.60823433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33924947
  PAW double counting   =     28141.87050381   -28903.00955809
  entropy T*S    EENTRO =         0.01724122
  eigenvalues    EBANDS =     -2544.68859758
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62169471 eV

  energy without entropy =     -482.63893594  energy(sigma->0) =     -482.62744179


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   76(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.63: real time    5.63
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.71: real time    5.72

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) : 0.1997621E-04  (-0.6678841E-05)
 number of electron     312.0020641 magnetization 
 augmentation part       51.5870632 magnetization 

 Broyden mixing:
  rms(total) = 0.10452E-02    rms(broyden)= 0.10448E-02
  rms(prec ) = 0.11878E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5312
  0.9348  2.1276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.93149769
  -Hartree energ DENC   =    -10132.66941437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34329823
  PAW double counting   =     28142.53149099   -28903.67419452
  entropy T*S    EENTRO =         0.01722763
  eigenvalues    EBANDS =     -2544.62778349
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62167474 eV

  energy without entropy =     -482.63890237  energy(sigma->0) =     -482.62741728


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   76(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.42: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.51

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) :-0.3581295E-06  (-0.1020901E-05)
 number of electron     312.0020641 magnetization 
 augmentation part       51.5870488 magnetization 

 Broyden mixing:
  rms(total) = 0.57237E-03    rms(broyden)= 0.57226E-03
  rms(prec ) = 0.64718E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5118
  2.2474  1.1440  1.1440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.93149769
  -Hartree energ DENC   =    -10132.67100427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34342623
  PAW double counting   =     28142.70764148   -28903.85009601
  entropy T*S    EENTRO =         0.01722792
  eigenvalues    EBANDS =     -2544.62657124
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62167510 eV

  energy without entropy =     -482.63890302  energy(sigma->0) =     -482.62741774


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   76(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.77: real time    5.77
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.81: real time    5.82

 eigenvalue-minimisations  :  5040
 total energy-change (2. order) : 0.1994181E-06  (-0.1894994E-06)
 number of electron     312.0020641 magnetization 
 augmentation part       51.5870488 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.93149769
  -Hartree energ DENC   =    -10132.66612580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34310844
  PAW double counting   =     28142.86378517   -28904.00566602
  entropy T*S    EENTRO =         0.01723067
  eigenvalues    EBANDS =     -2544.63170814
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62167490 eV

  energy without entropy =     -482.63890557  energy(sigma->0) =     -482.62741846


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8678
   2-  1s   -505.8693
   3-  1s   -505.8693
   4-  1s   -505.8693
   5-  1s   -506.0263
   6-  1s   -506.0270
   7-  1s   -506.0269
   8-  1s   -506.0269
   9-  1s   -506.0338
  10-  1s   -506.0320
  11-  1s   -506.0322
  12-  1s   -506.0321
  13-  1s   -506.1442
  14-  1s   -506.1470
  15-  1s   -506.1471
  16-  1s   -506.1469
  17-  1s   -505.9738
  18-  1s   -505.9738
  19-  1s   -505.9752
  20-  1s   -505.9739
  21-  1s   -505.9162
  22-  1s   -505.9162
  23-  1s   -505.9170
  24-  1s   -505.9162
  25-  1s   -267.2565
  26-  1s   -267.2573
  27-  1s   -267.2574
  28-  1s   -267.2573
  29-  1s   -267.3669
  30-  1s   -267.3741
  31-  1s   -267.3745
  32-  1s   -267.3741
  33-  1s   -267.2750
  34-  1s   -267.2749
  35-  1s   -267.2761
  36-  1s   -267.2751
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3143
  70-  1s   -378.3145
  71-  1s   -378.3146
  72-  1s   -378.3137
  73-  1s   -376.6140
  74-  1s   -376.6141
  75-  1s   -376.6144
  76-  1s   -376.6142
  77-  1s  -9518.5426  2s  -1151.9867  2p   -997.6370  3s   -123.5712  3p    -77.7686
     
  78-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5718  3p    -77.7691
     
  79-  1s  -9518.5432  2s  -1151.9873  2p   -997.6375  3s   -123.5717  3p    -77.7691
     
  80-  1s  -9518.5436  2s  -1151.9876  2p   -997.6379  3s   -123.5719  3p    -77.7693
     

 E-fermi :  -0.6833     XC(G=0):  -8.6683     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0696      2.00000
      2     -22.0261      2.00000
      3     -21.9419      2.00000
      4     -21.9400      2.00000
      5     -21.8683      2.00000
      6     -21.8675      2.00000
      7     -21.8352      2.00000
      8     -21.8232      2.00000
      9     -21.8087      2.00000
     10     -21.7899      2.00000
     11     -21.7841      2.00000
     12     -21.7673      2.00000
     13     -20.0416      2.00000
     14     -20.0344      2.00000
     15     -20.0317      2.00000
     16     -20.0311      2.00000
     17     -19.8457      2.00000
     18     -19.7951      2.00000
     19     -19.6585      2.00000
     20     -19.6542      2.00000
     21     -19.5993      2.00000
     22     -19.5809      2.00000
     23     -19.5563      2.00000
     24     -19.5427      2.00000
     25     -19.5184      2.00000
     26     -19.4684      2.00000
     27     -19.4671      2.00000
     28     -19.4648      2.00000
     29     -14.4694      2.00000
     30     -14.4683      2.00000
     31     -14.4617      2.00000
     32     -14.4609      2.00000
     33      -9.9383      2.00000
     34      -9.8847      2.00000
     35      -9.8652      2.00000
     36      -9.8063      2.00000
     37      -9.7415      2.00000
     38      -9.6712      2.00000
     39      -9.5981      2.00000
     40      -9.5926      2.00000
     41      -9.2713      2.00000
     42      -9.1525      2.00000
     43      -9.1302      2.00000
     44      -9.0404      2.00000
     45      -8.5984      2.00000
     46      -8.5969      2.00000
     47      -8.5919      2.00000
     48      -8.5710      2.00000
     49      -8.5237      2.00000
     50      -8.5221      2.00000
     51      -8.2619      2.00000
     52      -8.2455      2.00000
     53      -8.2320      2.00000
     54      -8.2248      2.00000
     55      -7.8153      2.00000
     56      -7.6456      2.00000
     57      -7.6283      2.00000
     58      -7.6091      2.00000
     59      -7.5384      2.00000
     60      -7.4431      2.00000
     61      -7.4300      2.00000
     62      -7.4200      2.00000
     63      -7.3522      2.00000
     64      -7.3362      2.00000
     65      -7.1527      2.00000
     66      -7.1371      2.00000
     67      -7.1293      2.00000
     68      -7.0485      2.00000
     69      -6.8060      2.00000
     70      -6.7701      2.00000
     71      -6.7394      2.00000
     72      -6.7288      2.00000
     73      -6.6531      2.00000
     74      -6.5496      2.00000
     75      -6.4864      2.00000
     76      -6.3978      2.00000
     77      -6.2660      2.00000
     78      -6.2075      2.00000
     79      -6.1102      2.00000
     80      -6.0829      2.00000
     81      -6.0537      2.00000
     82      -5.9079      2.00000
     83      -5.7576      2.00000
     84      -5.7158      2.00000
     85      -5.6814      2.00000
     86      -5.5979      2.00000
     87      -5.5754      2.00000
     88      -5.5555      2.00000
     89      -5.4952      2.00000
     90      -5.4482      2.00000
     91      -5.4178      2.00000
     92      -5.4025      2.00000
     93      -5.3017      2.00000
     94      -5.2338      2.00000
     95      -5.1431      2.00000
     96      -5.0659      2.00000
     97      -4.9866      2.00000
     98      -4.9593      2.00000
     99      -4.8246      2.00000
    100      -4.7698      2.00000
    101      -4.7549      2.00000
    102      -4.6333      2.00000
    103      -4.5853      2.00000
    104      -4.5693      2.00000
    105      -4.5182      2.00000
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    109      -4.2606      2.00000
    110      -4.2431      2.00000
    111      -4.2037      2.00000
    112      -4.1354      2.00000
    113      -4.0993      2.00000
    114      -3.8960      2.00000
    115      -3.7725      2.00000
    116      -3.7675      2.00000
    117      -3.7467      2.00000
    118      -3.3499      2.00000
    119      -2.9820      2.00000
    120      -2.8442      2.00000
    121      -2.8107      2.00000
    122      -2.7218      2.00000
    123      -2.6719      2.00000
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    125      -2.5899      2.00000
    126      -2.5050      2.00000
    127      -2.4767      2.00000
    128      -2.4441      2.00000
    129      -2.3614      2.00000
    130      -2.3132      2.00000
    131      -2.2925      2.00000
    132      -2.2894      2.00000
    133      -2.2024      2.00000
    134      -2.1682      2.00000
    135      -2.1076      2.00000
    136      -2.0874      2.00000
    137      -2.0762      2.00000
    138      -2.0559      2.00000
    139      -1.8707      2.00000
    140      -1.8648      2.00000
    141      -1.8270      2.00000
    142      -1.6541      2.00000
    143      -1.6420      2.00000
    144      -1.6304      2.00000
    145      -1.3526      2.00000
    146      -1.3067      2.00000
    147      -1.3060      2.00000
    148      -1.2427      2.00000
    149      -1.2416      2.00000
    150      -1.2143      2.00000
    151      -1.1646      2.00000
    152      -1.0577      2.00000
    153      -1.0275      2.00001
    154      -0.8157      2.06826
    155      -0.7469      1.87129
    156      -0.6972      1.23197
    157       3.5921      0.00000
    158       3.6310      0.00000
    159       3.6915      0.00000
    160       3.7628      0.00000
    161       3.7824      0.00000
    162       3.8888      0.00000
    163       4.0243      0.00000
    164       4.0731      0.00000
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    166       4.1258      0.00000
    167       4.2117      0.00000
    168       4.3917      0.00000
    169       4.6192      0.00000
    170       5.1042      0.00000
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    172       5.8623      0.00000
    173       6.0750      0.00000
    174       6.1392      0.00000
    175       6.3208      0.00000
    176       6.3984      0.00000
    177       6.5796      0.00000
    178       6.5967      0.00000
    179       6.7151      0.00000
    180       6.7669      0.00000
    181       6.8681      0.00000
    182       7.1127      0.00000
    183       7.1324      0.00000
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    185       7.4696      0.00000
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    192       8.2317      0.00000
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    194       8.2652      0.00000
    195       8.3171      0.00000
    196       8.4384      0.00000
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    198       8.7089      0.00000
    199       8.7361      0.00000
    200       8.7648      0.00000
    201       8.9241      0.00000
    202       9.0871      0.00000
    203       9.2601      0.00000
    204       9.2761      0.00000
    205       9.2806      0.00000
    206       9.3795      0.00000
    207       9.4439      0.00000
    208       9.5962      0.00000
    209       9.7447      0.00000
    210       9.7478      0.00000
    211       9.7602      0.00000
    212       9.9046      0.00000
    213       9.9970      0.00000
    214      10.1735      0.00000
    215      10.1802      0.00000
    216      10.1927      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0434      2.00000
      2     -22.0049      2.00000
      3     -21.9830      2.00000
      4     -21.9605      2.00000
      5     -21.8561      2.00000
      6     -21.8537      2.00000
      7     -21.8361      2.00000
      8     -21.8296      2.00000
      9     -21.8071      2.00000
     10     -21.7996      2.00000
     11     -21.7815      2.00000
     12     -21.7716      2.00000
     13     -20.0388      2.00000
     14     -20.0341      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8038      2.00000
     18     -19.7602      2.00000
     19     -19.7129      2.00000
     20     -19.6909      2.00000
     21     -19.5783      2.00000
     22     -19.5606      2.00000
     23     -19.5502      2.00000
     24     -19.5420      2.00000
     25     -19.5153      2.00000
     26     -19.4887      2.00000
     27     -19.4731      2.00000
     28     -19.4718      2.00000
     29     -14.4674      2.00000
     30     -14.4662      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9223      2.00000
     34      -9.8924      2.00000
     35      -9.8400      2.00000
     36      -9.8108      2.00000
     37      -9.7196      2.00000
     38      -9.6570      2.00000
     39      -9.6432      2.00000
     40      -9.6191      2.00000
     41      -9.2402      2.00000
     42      -9.1821      2.00000
     43      -9.0576      2.00000
     44      -9.0257      2.00000
     45      -8.6122      2.00000
     46      -8.6029      2.00000
     47      -8.5884      2.00000
     48      -8.5783      2.00000
     49      -8.4779      2.00000
     50      -8.4174      2.00000
     51      -8.3001      2.00000
     52      -8.2590      2.00000
     53      -8.2437      2.00000
     54      -8.1908      2.00000
     55      -8.1113      2.00000
     56      -7.9650      2.00000
     57      -7.5921      2.00000
     58      -7.5279      2.00000
     59      -7.4519      2.00000
     60      -7.4191      2.00000
     61      -7.4183      2.00000
     62      -7.3912      2.00000
     63      -7.3870      2.00000
     64      -7.3548      2.00000
     65      -7.1429      2.00000
     66      -7.1298      2.00000
     67      -7.0799      2.00000
     68      -7.0573      2.00000
     69      -6.7839      2.00000
     70      -6.7303      2.00000
     71      -6.6844      2.00000
     72      -6.6361      2.00000
     73      -6.5891      2.00000
     74      -6.5630      2.00000
     75      -6.4224      2.00000
     76      -6.3954      2.00000
     77      -6.3065      2.00000
     78      -6.2468      2.00000
     79      -6.2126      2.00000
     80      -6.1388      2.00000
     81      -5.9829      2.00000
     82      -5.8489      2.00000
     83      -5.8427      2.00000
     84      -5.7270      2.00000
     85      -5.6901      2.00000
     86      -5.6158      2.00000
     87      -5.5825      2.00000
     88      -5.5568      2.00000
     89      -5.5081      2.00000
     90      -5.4912      2.00000
     91      -5.4288      2.00000
     92      -5.4173      2.00000
     93      -5.1949      2.00000
     94      -5.1612      2.00000
     95      -5.1485      2.00000
     96      -5.0746      2.00000
     97      -4.8649      2.00000
     98      -4.8113      2.00000
     99      -4.7858      2.00000
    100      -4.6900      2.00000
    101      -4.6794      2.00000
    102      -4.6265      2.00000
    103      -4.6243      2.00000
    104      -4.5685      2.00000
    105      -4.5651      2.00000
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    107      -4.4950      2.00000
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    109      -4.2507      2.00000
    110      -4.2289      2.00000
    111      -4.1595      2.00000
    112      -4.1436      2.00000
    113      -4.1035      2.00000
    114      -4.0448      2.00000
    115      -4.0239      2.00000
    116      -3.9783      2.00000
    117      -3.6305      2.00000
    118      -3.2886      2.00000
    119      -3.2716      2.00000
    120      -3.1070      2.00000
    121      -2.6445      2.00000
    122      -2.6423      2.00000
    123      -2.5923      2.00000
    124      -2.5398      2.00000
    125      -2.4780      2.00000
    126      -2.4320      2.00000
    127      -2.3998      2.00000
    128      -2.3959      2.00000
    129      -2.3096      2.00000
    130      -2.2705      2.00000
    131      -2.2413      2.00000
    132      -2.2004      2.00000
    133      -2.1933      2.00000
    134      -2.1641      2.00000
    135      -2.1445      2.00000
    136      -2.1196      2.00000
    137      -2.0767      2.00000
    138      -2.0136      2.00000
    139      -1.9758      2.00000
    140      -1.8603      2.00000
    141      -1.8553      2.00000
    142      -1.7268      2.00000
    143      -1.6655      2.00000
    144      -1.6595      2.00000
    145      -1.3647      2.00000
    146      -1.2940      2.00000
    147      -1.2857      2.00000
    148      -1.2709      2.00000
    149      -1.1888      2.00000
    150      -1.1799      2.00000
    151      -1.0920      2.00000
    152      -1.0400      2.00001
    153      -0.9925      2.00011
    154      -0.9057      2.00726
    155      -0.8504      2.03965
    156      -0.8218      2.06460
    157       3.6023      0.00000
    158       3.6733      0.00000
    159       3.7481      0.00000
    160       3.8148      0.00000
    161       3.8480      0.00000
    162       3.8713      0.00000
    163       3.9507      0.00000
    164       3.9859      0.00000
    165       4.0917      0.00000
    166       4.1527      0.00000
    167       4.2195      0.00000
    168       4.3334      0.00000
    169       4.8232      0.00000
    170       5.2868      0.00000
    171       5.2948      0.00000
    172       5.6499      0.00000
    173       6.0307      0.00000
    174       6.0931      0.00000
    175       6.2634      0.00000
    176       6.3022      0.00000
    177       6.5863      0.00000
    178       6.6041      0.00000
    179       6.7459      0.00000
    180       6.8539      0.00000
    181       6.9326      0.00000
    182       7.0521      0.00000
    183       7.1399      0.00000
    184       7.2960      0.00000
    185       7.4434      0.00000
    186       7.5842      0.00000
    187       7.6262      0.00000
    188       7.8731      0.00000
    189       7.9661      0.00000
    190       7.9952      0.00000
    191       8.1636      0.00000
    192       8.1982      0.00000
    193       8.3445      0.00000
    194       8.4215      0.00000
    195       8.4661      0.00000
    196       8.5284      0.00000
    197       8.6295      0.00000
    198       8.7018      0.00000
    199       8.7917      0.00000
    200       8.9027      0.00000
    201       9.0015      0.00000
    202       9.1241      0.00000
    203       9.1627      0.00000
    204       9.2244      0.00000
    205       9.2473      0.00000
    206       9.2980      0.00000
    207       9.3236      0.00000
    208       9.5387      0.00000
    209       9.6537      0.00000
    210       9.7183      0.00000
    211       9.9641      0.00000
    212      10.0211      0.00000
    213      10.0674      0.00000
    214      10.0991      0.00000
    215      10.1433      0.00000
    216      10.1593      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0390      2.00000
      2     -22.0120      2.00000
      3     -21.9329      2.00000
      4     -21.9313      2.00000
      5     -21.9003      2.00000
      6     -21.8936      2.00000
      7     -21.8299      2.00000
      8     -21.8238      2.00000
      9     -21.8068      2.00000
     10     -21.7991      2.00000
     11     -21.7887      2.00000
     12     -21.7740      2.00000
     13     -20.0365      2.00000
     14     -20.0327      2.00000
     15     -20.0319      2.00000
     16     -20.0317      2.00000
     17     -19.8131      2.00000
     18     -19.7783      2.00000
     19     -19.6553      2.00000
     20     -19.6464      2.00000
     21     -19.6374      2.00000
     22     -19.6327      2.00000
     23     -19.5345      2.00000
     24     -19.5313      2.00000
     25     -19.4986      2.00000
     26     -19.4780      2.00000
     27     -19.4729      2.00000
     28     -19.4711      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4631      2.00000
     32     -14.4627      2.00000
     33      -9.8472      2.00000
     34      -9.7959      2.00000
     35      -9.7746      2.00000
     36      -9.7090      2.00000
     37      -9.6742      2.00000
     38      -9.6381      2.00000
     39      -9.5738      2.00000
     40      -9.5274      2.00000
     41      -9.4230      2.00000
     42      -9.2927      2.00000
     43      -9.2449      2.00000
     44      -9.2043      2.00000
     45      -8.7075      2.00000
     46      -8.6968      2.00000
     47      -8.5783      2.00000
     48      -8.5749      2.00000
     49      -8.4450      2.00000
     50      -8.4292      2.00000
     51      -8.2642      2.00000
     52      -8.2583      2.00000
     53      -8.2120      2.00000
     54      -8.1843      2.00000
     55      -8.0543      2.00000
     56      -7.9384      2.00000
     57      -7.5544      2.00000
     58      -7.5182      2.00000
     59      -7.4891      2.00000
     60      -7.4625      2.00000
     61      -7.4233      2.00000
     62      -7.3795      2.00000
     63      -7.3590      2.00000
     64      -7.3425      2.00000
     65      -7.1017      2.00000
     66      -7.0996      2.00000
     67      -7.0731      2.00000
     68      -7.0375      2.00000
     69      -6.7314      2.00000
     70      -6.6750      2.00000
     71      -6.6707      2.00000
     72      -6.6223      2.00000
     73      -6.5955      2.00000
     74      -6.5837      2.00000
     75      -6.4893      2.00000
     76      -6.4872      2.00000
     77      -6.3050      2.00000
     78      -6.3007      2.00000
     79      -6.2249      2.00000
     80      -6.2186      2.00000
     81      -6.0020      2.00000
     82      -5.9204      2.00000
     83      -5.7782      2.00000
     84      -5.7513      2.00000
     85      -5.6539      2.00000
     86      -5.5925      2.00000
     87      -5.5795      2.00000
     88      -5.5471      2.00000
     89      -5.5109      2.00000
     90      -5.4607      2.00000
     91      -5.4115      2.00000
     92      -5.3729      2.00000
     93      -5.2125      2.00000
     94      -5.1966      2.00000
     95      -5.0998      2.00000
     96      -5.0974      2.00000
     97      -4.8521      2.00000
     98      -4.8305      2.00000
     99      -4.7711      2.00000
    100      -4.7235      2.00000
    101      -4.6763      2.00000
    102      -4.6629      2.00000
    103      -4.6123      2.00000
    104      -4.5614      2.00000
    105      -4.5479      2.00000
    106      -4.5124      2.00000
    107      -4.4852      2.00000
    108      -4.4492      2.00000
    109      -4.2618      2.00000
    110      -4.2407      2.00000
    111      -4.2062      2.00000
    112      -4.2028      2.00000
    113      -4.1597      2.00000
    114      -4.0604      2.00000
    115      -4.0585      2.00000
    116      -4.0022      2.00000
    117      -3.4908      2.00000
    118      -3.2127      2.00000
    119      -3.0637      2.00000
    120      -2.9918      2.00000
    121      -2.6185      2.00000
    122      -2.6128      2.00000
    123      -2.5438      2.00000
    124      -2.5338      2.00000
    125      -2.4466      2.00000
    126      -2.4230      2.00000
    127      -2.4095      2.00000
    128      -2.3026      2.00000
    129      -2.3022      2.00000
    130      -2.2637      2.00000
    131      -2.2496      2.00000
    132      -2.1937      2.00000
    133      -2.1838      2.00000
    134      -2.1641      2.00000
    135      -2.1168      2.00000
    136      -2.1051      2.00000
    137      -2.0175      2.00000
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    139      -1.9465      2.00000
    140      -1.9215      2.00000
    141      -1.8361      2.00000
    142      -1.8179      2.00000
    143      -1.7747      2.00000
    144      -1.7221      2.00000
    145      -1.4768      2.00000
    146      -1.4477      2.00000
    147      -1.2750      2.00000
    148      -1.2673      2.00000
    149      -1.1785      2.00000
    150      -1.1453      2.00000
    151      -1.0650      2.00000
    152      -1.0284      2.00001
    153      -1.0070      2.00005
    154      -0.8852      2.01503
    155      -0.8639      2.02843
    156      -0.8230      2.06378
    157       3.5479      0.00000
    158       3.5725      0.00000
    159       3.7213      0.00000
    160       3.7605      0.00000
    161       3.8019      0.00000
    162       3.8601      0.00000
    163       3.9228      0.00000
    164       3.9590      0.00000
    165       4.1968      0.00000
    166       4.2069      0.00000
    167       4.2896      0.00000
    168       4.3673      0.00000
    169       4.9104      0.00000
    170       5.3494      0.00000
    171       5.5837      0.00000
    172       5.7685      0.00000
    173       6.0287      0.00000
    174       6.1447      0.00000
    175       6.1578      0.00000
    176       6.3182      0.00000
    177       6.3365      0.00000
    178       6.4100      0.00000
    179       6.5730      0.00000
    180       6.7107      0.00000
    181       6.9491      0.00000
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    183       7.1235      0.00000
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    185       7.6630      0.00000
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    187       7.8130      0.00000
    188       7.9215      0.00000
    189       7.9337      0.00000
    190       8.0569      0.00000
    191       8.0919      0.00000
    192       8.1281      0.00000
    193       8.2228      0.00000
    194       8.2393      0.00000
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    200       8.8999      0.00000
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    207       9.5544      0.00000
    208       9.6828      0.00000
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    211       9.8843      0.00000
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    213       9.9916      0.00000
    214      10.0897      0.00000
    215      10.1245      0.00000
    216      10.2165      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9940      2.00000
      3     -21.9661      2.00000
      4     -21.9527      2.00000
      5     -21.8781      2.00000
      6     -21.8759      2.00000
      7     -21.8428      2.00000
      8     -21.8353      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0316      2.00000
     17     -19.7782      2.00000
     18     -19.7495      2.00000
     19     -19.6998      2.00000
     20     -19.6828      2.00000
     21     -19.6026      2.00000
     22     -19.6013      2.00000
     23     -19.5475      2.00000
     24     -19.5450      2.00000
     25     -19.5061      2.00000
     26     -19.5007      2.00000
     27     -19.4685      2.00000
     28     -19.4641      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8382      2.00000
     34      -9.8059      2.00000
     35      -9.7560      2.00000
     36      -9.7188      2.00000
     37      -9.6381      2.00000
     38      -9.6266      2.00000
     39      -9.5854      2.00000
     40      -9.5600      2.00000
     41      -9.3855      2.00000
     42      -9.2987      2.00000
     43      -9.2666      2.00000
     44      -9.2209      2.00000
     45      -8.7180      2.00000
     46      -8.7064      2.00000
     47      -8.5847      2.00000
     48      -8.5762      2.00000
     49      -8.4115      2.00000
     50      -8.3601      2.00000
     51      -8.3025      2.00000
     52      -8.2772      2.00000
     53      -8.2110      2.00000
     54      -8.1353      2.00000
     55      -8.1137      2.00000
     56      -7.9868      2.00000
     57      -7.5392      2.00000
     58      -7.5204      2.00000
     59      -7.4927      2.00000
     60      -7.4698      2.00000
     61      -7.3990      2.00000
     62      -7.3758      2.00000
     63      -7.3634      2.00000
     64      -7.3448      2.00000
     65      -7.0980      2.00000
     66      -7.0908      2.00000
     67      -7.0758      2.00000
     68      -7.0474      2.00000
     69      -6.7523      2.00000
     70      -6.6885      2.00000
     71      -6.6779      2.00000
     72      -6.6448      2.00000
     73      -6.5743      2.00000
     74      -6.5551      2.00000
     75      -6.4767      2.00000
     76      -6.4298      2.00000
     77      -6.3221      2.00000
     78      -6.3093      2.00000
     79      -6.2452      2.00000
     80      -6.2019      2.00000
     81      -5.9885      2.00000
     82      -5.9265      2.00000
     83      -5.8111      2.00000
     84      -5.7786      2.00000
     85      -5.6412      2.00000
     86      -5.6085      2.00000
     87      -5.5738      2.00000
     88      -5.5398      2.00000
     89      -5.5033      2.00000
     90      -5.4848      2.00000
     91      -5.4169      2.00000
     92      -5.3655      2.00000
     93      -5.2238      2.00000
     94      -5.1642      2.00000
     95      -5.1190      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7762      2.00000
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    101      -4.6967      2.00000
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    110      -4.2483      2.00000
    111      -4.2408      2.00000
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    113      -4.1150      2.00000
    114      -4.0409      2.00000
    115      -4.0112      2.00000
    116      -3.8819      2.00000
    117      -3.3344      2.00000
    118      -3.1310      2.00000
    119      -2.9354      2.00000
    120      -2.8809      2.00000
    121      -2.8042      2.00000
    122      -2.7642      2.00000
    123      -2.6223      2.00000
    124      -2.5358      2.00000
    125      -2.4785      2.00000
    126      -2.4233      2.00000
    127      -2.3660      2.00000
    128      -2.3336      2.00000
    129      -2.2977      2.00000
    130      -2.2733      2.00000
    131      -2.2433      2.00000
    132      -2.2123      2.00000
    133      -2.1745      2.00000
    134      -2.1128      2.00000
    135      -2.0780      2.00000
    136      -2.0487      2.00000
    137      -2.0134      2.00000
    138      -1.9908      2.00000
    139      -1.9611      2.00000
    140      -1.9284      2.00000
    141      -1.8618      2.00000
    142      -1.8006      2.00000
    143      -1.7551      2.00000
    144      -1.7391      2.00000
    145      -1.4828      2.00000
    146      -1.4487      2.00000
    147      -1.3480      2.00000
    148      -1.2882      2.00000
    149      -1.2336      2.00000
    150      -1.1690      2.00000
    151      -1.1343      2.00000
    152      -1.1052      2.00000
    153      -0.9557      2.00080
    154      -0.8920      2.01194
    155      -0.8303      2.05794
    156      -0.7746      2.02727
    157       3.5953      0.00000
    158       3.6404      0.00000
    159       3.7016      0.00000
    160       3.7618      0.00000
    161       3.8257      0.00000
    162       3.8752      0.00000
    163       3.9048      0.00000
    164       3.9476      0.00000
    165       4.1304      0.00000
    166       4.2148      0.00000
    167       4.2623      0.00000
    168       4.3308      0.00000
    169       5.0678      0.00000
    170       5.4354      0.00000
    171       5.5036      0.00000
    172       5.7121      0.00000
    173       5.8476      0.00000
    174       5.9912      0.00000
    175       6.0469      0.00000
    176       6.1664      0.00000
    177       6.3457      0.00000
    178       6.3970      0.00000
    179       6.4619      0.00000
    180       6.6037      0.00000
    181       7.0564      0.00000
    182       7.1063      0.00000
    183       7.2687      0.00000
    184       7.3402      0.00000
    185       7.6658      0.00000
    186       7.7632      0.00000
    187       7.8532      0.00000
    188       7.9512      0.00000
    189       8.0366      0.00000
    190       8.0699      0.00000
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    192       8.2215      0.00000
    193       8.3417      0.00000
    194       8.3695      0.00000
    195       8.4293      0.00000
    196       8.4798      0.00000
    197       8.6131      0.00000
    198       8.6652      0.00000
    199       8.8276      0.00000
    200       8.9437      0.00000
    201       9.0518      0.00000
    202       9.1152      0.00000
    203       9.1682      0.00000
    204       9.2751      0.00000
    205       9.3037      0.00000
    206       9.4134      0.00000
    207       9.5106      0.00000
    208       9.5723      0.00000
    209       9.6616      0.00000
    210       9.7463      0.00000
    211       9.8148      0.00000
    212       9.9000      0.00000
    213       9.9861      0.00000
    214      10.0337      0.00000
    215      10.1085      0.00000
    216      10.1510      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0434      2.00000
      2     -22.0049      2.00000
      3     -21.9830      2.00000
      4     -21.9605      2.00000
      5     -21.8562      2.00000
      6     -21.8536      2.00000
      7     -21.8361      2.00000
      8     -21.8296      2.00000
      9     -21.8071      2.00000
     10     -21.7996      2.00000
     11     -21.7815      2.00000
     12     -21.7716      2.00000
     13     -20.0387      2.00000
     14     -20.0341      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8038      2.00000
     18     -19.7602      2.00000
     19     -19.7130      2.00000
     20     -19.6909      2.00000
     21     -19.5783      2.00000
     22     -19.5606      2.00000
     23     -19.5502      2.00000
     24     -19.5420      2.00000
     25     -19.5153      2.00000
     26     -19.4887      2.00000
     27     -19.4731      2.00000
     28     -19.4718      2.00000
     29     -14.4674      2.00000
     30     -14.4662      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9222      2.00000
     34      -9.8926      2.00000
     35      -9.8397      2.00000
     36      -9.8109      2.00000
     37      -9.7194      2.00000
     38      -9.6571      2.00000
     39      -9.6437      2.00000
     40      -9.6186      2.00000
     41      -9.2404      2.00000
     42      -9.1820      2.00000
     43      -9.0577      2.00000
     44      -9.0256      2.00000
     45      -8.6121      2.00000
     46      -8.6029      2.00000
     47      -8.5885      2.00000
     48      -8.5783      2.00000
     49      -8.4780      2.00000
     50      -8.4172      2.00000
     51      -8.3002      2.00000
     52      -8.2589      2.00000
     53      -8.2433      2.00000
     54      -8.1912      2.00000
     55      -8.1113      2.00000
     56      -7.9649      2.00000
     57      -7.5921      2.00000
     58      -7.5281      2.00000
     59      -7.4518      2.00000
     60      -7.4192      2.00000
     61      -7.4183      2.00000
     62      -7.3911      2.00000
     63      -7.3870      2.00000
     64      -7.3548      2.00000
     65      -7.1428      2.00000
     66      -7.1300      2.00000
     67      -7.0799      2.00000
     68      -7.0573      2.00000
     69      -6.7839      2.00000
     70      -6.7303      2.00000
     71      -6.6841      2.00000
     72      -6.6363      2.00000
     73      -6.5888      2.00000
     74      -6.5633      2.00000
     75      -6.4225      2.00000
     76      -6.3957      2.00000
     77      -6.3060      2.00000
     78      -6.2471      2.00000
     79      -6.2125      2.00000
     80      -6.1388      2.00000
     81      -5.9829      2.00000
     82      -5.8488      2.00000
     83      -5.8426      2.00000
     84      -5.7273      2.00000
     85      -5.6902      2.00000
     86      -5.6156      2.00000
     87      -5.5825      2.00000
     88      -5.5568      2.00000
     89      -5.5081      2.00000
     90      -5.4913      2.00000
     91      -5.4289      2.00000
     92      -5.4172      2.00000
     93      -5.1950      2.00000
     94      -5.1612      2.00000
     95      -5.1484      2.00000
     96      -5.0747      2.00000
     97      -4.8651      2.00000
     98      -4.8111      2.00000
     99      -4.7858      2.00000
    100      -4.6901      2.00000
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    103      -4.6243      2.00000
    104      -4.5686      2.00000
    105      -4.5652      2.00000
    106      -4.5116      2.00000
    107      -4.4950      2.00000
    108      -4.4376      2.00000
    109      -4.2507      2.00000
    110      -4.2288      2.00000
    111      -4.1595      2.00000
    112      -4.1436      2.00000
    113      -4.1035      2.00000
    114      -4.0449      2.00000
    115      -4.0238      2.00000
    116      -3.9783      2.00000
    117      -3.6305      2.00000
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    120      -3.1070      2.00000
    121      -2.6448      2.00000
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    125      -2.4782      2.00000
    126      -2.4318      2.00000
    127      -2.3998      2.00000
    128      -2.3959      2.00000
    129      -2.3098      2.00000
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    133      -2.1937      2.00000
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    139      -1.9759      2.00000
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    148      -1.2712      2.00000
    149      -1.1883      2.00000
    150      -1.1801      2.00000
    151      -1.0922      2.00000
    152      -1.0399      2.00001
    153      -0.9925      2.00011
    154      -0.9057      2.00726
    155      -0.8504      2.03964
    156      -0.8218      2.06459
    157       3.6023      0.00000
    158       3.6733      0.00000
    159       3.7479      0.00000
    160       3.8150      0.00000
    161       3.8479      0.00000
    162       3.8713      0.00000
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    165       4.0916      0.00000
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    170       5.2867      0.00000
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    172       5.6503      0.00000
    173       6.0311      0.00000
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    178       6.6040      0.00000
    179       6.7461      0.00000
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    182       7.0518      0.00000
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    184       7.2965      0.00000
    185       7.4429      0.00000
    186       7.5845      0.00000
    187       7.6265      0.00000
    188       7.8732      0.00000
    189       7.9653      0.00000
    190       7.9956      0.00000
    191       8.1634      0.00000
    192       8.1979      0.00000
    193       8.3451      0.00000
    194       8.4214      0.00000
    195       8.4653      0.00000
    196       8.5292      0.00000
    197       8.6289      0.00000
    198       8.7016      0.00000
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    200       8.9027      0.00000
    201       9.0025      0.00000
    202       9.1251      0.00000
    203       9.1623      0.00000
    204       9.2236      0.00000
    205       9.2469      0.00000
    206       9.2979      0.00000
    207       9.3246      0.00000
    208       9.5387      0.00000
    209       9.6531      0.00000
    210       9.7181      0.00000
    211       9.9641      0.00000
    212      10.0211      0.00000
    213      10.0678      0.00000
    214      10.1003      0.00000
    215      10.1431      0.00000
    216      10.1590      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9940      2.00000
      3     -21.9661      2.00000
      4     -21.9527      2.00000
      5     -21.8779      2.00000
      6     -21.8761      2.00000
      7     -21.8426      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7851      2.00000
     12     -21.7759      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0316      2.00000
     17     -19.7782      2.00000
     18     -19.7494      2.00000
     19     -19.7000      2.00000
     20     -19.6827      2.00000
     21     -19.6025      2.00000
     22     -19.6014      2.00000
     23     -19.5473      2.00000
     24     -19.5450      2.00000
     25     -19.5060      2.00000
     26     -19.5008      2.00000
     27     -19.4688      2.00000
     28     -19.4638      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8376      2.00000
     34      -9.8065      2.00000
     35      -9.7560      2.00000
     36      -9.7187      2.00000
     37      -9.6388      2.00000
     38      -9.6264      2.00000
     39      -9.5853      2.00000
     40      -9.5597      2.00000
     41      -9.3854      2.00000
     42      -9.2990      2.00000
     43      -9.2662      2.00000
     44      -9.2210      2.00000
     45      -8.7179      2.00000
     46      -8.7064      2.00000
     47      -8.5847      2.00000
     48      -8.5765      2.00000
     49      -8.4112      2.00000
     50      -8.3599      2.00000
     51      -8.3026      2.00000
     52      -8.2769      2.00000
     53      -8.2111      2.00000
     54      -8.1350      2.00000
     55      -8.1137      2.00000
     56      -7.9878      2.00000
     57      -7.5387      2.00000
     58      -7.5196      2.00000
     59      -7.4934      2.00000
     60      -7.4700      2.00000
     61      -7.3986      2.00000
     62      -7.3763      2.00000
     63      -7.3633      2.00000
     64      -7.3448      2.00000
     65      -7.0978      2.00000
     66      -7.0908      2.00000
     67      -7.0760      2.00000
     68      -7.0473      2.00000
     69      -6.7524      2.00000
     70      -6.6886      2.00000
     71      -6.6778      2.00000
     72      -6.6451      2.00000
     73      -6.5742      2.00000
     74      -6.5547      2.00000
     75      -6.4768      2.00000
     76      -6.4298      2.00000
     77      -6.3227      2.00000
     78      -6.3091      2.00000
     79      -6.2450      2.00000
     80      -6.2018      2.00000
     81      -5.9885      2.00000
     82      -5.9265      2.00000
     83      -5.8111      2.00000
     84      -5.7786      2.00000
     85      -5.6413      2.00000
     86      -5.6085      2.00000
     87      -5.5737      2.00000
     88      -5.5396      2.00000
     89      -5.5034      2.00000
     90      -5.4848      2.00000
     91      -5.4170      2.00000
     92      -5.3654      2.00000
     93      -5.2239      2.00000
     94      -5.1642      2.00000
     95      -5.1190      2.00000
     96      -5.1048      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7762      2.00000
    100      -4.7385      2.00000
    101      -4.6966      2.00000
    102      -4.6693      2.00000
    103      -4.6252      2.00000
    104      -4.6129      2.00000
    105      -4.5836      2.00000
    106      -4.5138      2.00000
    107      -4.4628      2.00000
    108      -4.4262      2.00000
    109      -4.2659      2.00000
    110      -4.2483      2.00000
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    112      -4.2165      2.00000
    113      -4.1152      2.00000
    114      -4.0409      2.00000
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    116      -3.8818      2.00000
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    118      -3.1310      2.00000
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    120      -2.8809      2.00000
    121      -2.8041      2.00000
    122      -2.7639      2.00000
    123      -2.6226      2.00000
    124      -2.5359      2.00000
    125      -2.4784      2.00000
    126      -2.4232      2.00000
    127      -2.3661      2.00000
    128      -2.3336      2.00000
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    130      -2.2733      2.00000
    131      -2.2435      2.00000
    132      -2.2123      2.00000
    133      -2.1743      2.00000
    134      -2.1128      2.00000
    135      -2.0783      2.00000
    136      -2.0488      2.00000
    137      -2.0133      2.00000
    138      -1.9911      2.00000
    139      -1.9612      2.00000
    140      -1.9285      2.00000
    141      -1.8615      2.00000
    142      -1.8007      2.00000
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    144      -1.7389      2.00000
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    153      -0.9558      2.00080
    154      -0.8919      2.01201
    155      -0.8305      2.05776
    156      -0.7745      2.02677
    157       3.5952      0.00000
    158       3.6405      0.00000
    159       3.7015      0.00000
    160       3.7618      0.00000
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    162       3.8756      0.00000
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    165       4.1305      0.00000
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    179       6.4615      0.00000
    180       6.6040      0.00000
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    187       7.8531      0.00000
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    189       8.0369      0.00000
    190       8.0695      0.00000
    191       8.1410      0.00000
    192       8.2211      0.00000
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    200       8.9433      0.00000
    201       9.0529      0.00000
    202       9.1144      0.00000
    203       9.1685      0.00000
    204       9.2753      0.00000
    205       9.3037      0.00000
    206       9.4129      0.00000
    207       9.5107      0.00000
    208       9.5723      0.00000
    209       9.6616      0.00000
    210       9.7465      0.00000
    211       9.8152      0.00000
    212       9.8995      0.00000
    213       9.9865      0.00000
    214      10.0333      0.00000
    215      10.1094      0.00000
    216      10.1511      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0390      2.00000
      2     -22.0119      2.00000
      3     -21.9329      2.00000
      4     -21.9313      2.00000
      5     -21.9005      2.00000
      6     -21.8935      2.00000
      7     -21.8295      2.00000
      8     -21.8241      2.00000
      9     -21.8070      2.00000
     10     -21.7991      2.00000
     11     -21.7888      2.00000
     12     -21.7739      2.00000
     13     -20.0365      2.00000
     14     -20.0329      2.00000
     15     -20.0318      2.00000
     16     -20.0317      2.00000
     17     -19.8132      2.00000
     18     -19.7782      2.00000
     19     -19.6554      2.00000
     20     -19.6463      2.00000
     21     -19.6375      2.00000
     22     -19.6326      2.00000
     23     -19.5347      2.00000
     24     -19.5309      2.00000
     25     -19.4989      2.00000
     26     -19.4779      2.00000
     27     -19.4729      2.00000
     28     -19.4710      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4632      2.00000
     32     -14.4627      2.00000
     33      -9.8461      2.00000
     34      -9.7972      2.00000
     35      -9.7763      2.00000
     36      -9.7066      2.00000
     37      -9.6744      2.00000
     38      -9.6380      2.00000
     39      -9.5745      2.00000
     40      -9.5272      2.00000
     41      -9.4228      2.00000
     42      -9.2930      2.00000
     43      -9.2451      2.00000
     44      -9.2041      2.00000
     45      -8.7074      2.00000
     46      -8.6968      2.00000
     47      -8.5783      2.00000
     48      -8.5751      2.00000
     49      -8.4450      2.00000
     50      -8.4291      2.00000
     51      -8.2642      2.00000
     52      -8.2583      2.00000
     53      -8.2121      2.00000
     54      -8.1841      2.00000
     55      -8.0541      2.00000
     56      -7.9387      2.00000
     57      -7.5541      2.00000
     58      -7.5183      2.00000
     59      -7.4892      2.00000
     60      -7.4625      2.00000
     61      -7.4228      2.00000
     62      -7.3798      2.00000
     63      -7.3591      2.00000
     64      -7.3425      2.00000
     65      -7.1018      2.00000
     66      -7.0996      2.00000
     67      -7.0729      2.00000
     68      -7.0377      2.00000
     69      -6.7314      2.00000
     70      -6.6751      2.00000
     71      -6.6708      2.00000
     72      -6.6218      2.00000
     73      -6.5954      2.00000
     74      -6.5838      2.00000
     75      -6.4892      2.00000
     76      -6.4875      2.00000
     77      -6.3053      2.00000
     78      -6.3006      2.00000
     79      -6.2249      2.00000
     80      -6.2185      2.00000
     81      -6.0021      2.00000
     82      -5.9203      2.00000
     83      -5.7783      2.00000
     84      -5.7511      2.00000
     85      -5.6539      2.00000
     86      -5.5926      2.00000
     87      -5.5797      2.00000
     88      -5.5470      2.00000
     89      -5.5109      2.00000
     90      -5.4605      2.00000
     91      -5.4116      2.00000
     92      -5.3730      2.00000
     93      -5.2125      2.00000
     94      -5.1966      2.00000
     95      -5.0998      2.00000
     96      -5.0975      2.00000
     97      -4.8521      2.00000
     98      -4.8306      2.00000
     99      -4.7711      2.00000
    100      -4.7235      2.00000
    101      -4.6762      2.00000
    102      -4.6629      2.00000
    103      -4.6124      2.00000
    104      -4.5614      2.00000
    105      -4.5480      2.00000
    106      -4.5124      2.00000
    107      -4.4853      2.00000
    108      -4.4492      2.00000
    109      -4.2618      2.00000
    110      -4.2406      2.00000
    111      -4.2061      2.00000
    112      -4.2027      2.00000
    113      -4.1598      2.00000
    114      -4.0605      2.00000
    115      -4.0584      2.00000
    116      -4.0022      2.00000
    117      -3.4908      2.00000
    118      -3.2128      2.00000
    119      -3.0637      2.00000
    120      -2.9917      2.00000
    121      -2.6185      2.00000
    122      -2.6131      2.00000
    123      -2.5435      2.00000
    124      -2.5337      2.00000
    125      -2.4467      2.00000
    126      -2.4230      2.00000
    127      -2.4093      2.00000
    128      -2.3028      2.00000
    129      -2.3021      2.00000
    130      -2.2639      2.00000
    131      -2.2499      2.00000
    132      -2.1935      2.00000
    133      -2.1837      2.00000
    134      -2.1645      2.00000
    135      -2.1168      2.00000
    136      -2.1049      2.00000
    137      -2.0172      2.00000
    138      -2.0168      2.00000
    139      -1.9469      2.00000
    140      -1.9216      2.00000
    141      -1.8356      2.00000
    142      -1.8178      2.00000
    143      -1.7750      2.00000
    144      -1.7221      2.00000
    145      -1.4768      2.00000
    146      -1.4477      2.00000
    147      -1.2750      2.00000
    148      -1.2673      2.00000
    149      -1.1787      2.00000
    150      -1.1452      2.00000
    151      -1.0648      2.00000
    152      -1.0285      2.00001
    153      -1.0068      2.00005
    154      -0.8853      2.01500
    155      -0.8640      2.02834
    156      -0.8229      2.06387
    157       3.5480      0.00000
    158       3.5725      0.00000
    159       3.7214      0.00000
    160       3.7604      0.00000
    161       3.8018      0.00000
    162       3.8603      0.00000
    163       3.9229      0.00000
    164       3.9589      0.00000
    165       4.1969      0.00000
    166       4.2069      0.00000
    167       4.2894      0.00000
    168       4.3674      0.00000
    169       4.9104      0.00000
    170       5.3494      0.00000
    171       5.5834      0.00000
    172       5.7687      0.00000
    173       6.0292      0.00000
    174       6.1447      0.00000
    175       6.1580      0.00000
    176       6.3175      0.00000
    177       6.3363      0.00000
    178       6.4103      0.00000
    179       6.5731      0.00000
    180       6.7108      0.00000
    181       6.9491      0.00000
    182       6.9757      0.00000
    183       7.1236      0.00000
    184       7.1965      0.00000
    185       7.6629      0.00000
    186       7.6813      0.00000
    187       7.8115      0.00000
    188       7.9219      0.00000
    189       7.9349      0.00000
    190       8.0561      0.00000
    191       8.0916      0.00000
    192       8.1281      0.00000
    193       8.2228      0.00000
    194       8.2400      0.00000
    195       8.3938      0.00000
    196       8.5070      0.00000
    197       8.5410      0.00000
    198       8.6683      0.00000
    199       8.8132      0.00000
    200       8.8988      0.00000
    201       8.9018      0.00000
    202       9.0840      0.00000
    203       9.1813      0.00000
    204       9.2051      0.00000
    205       9.2537      0.00000
    206       9.4720      0.00000
    207       9.5546      0.00000
    208       9.6838      0.00000
    209       9.7511      0.00000
    210       9.8046      0.00000
    211       9.8847      0.00000
    212       9.9219      0.00000
    213       9.9910      0.00000
    214      10.0898      0.00000
    215      10.1244      0.00000
    216      10.2177      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9939      2.00000
      3     -21.9662      2.00000
      4     -21.9527      2.00000
      5     -21.8782      2.00000
      6     -21.8759      2.00000
      7     -21.8426      2.00000
      8     -21.8354      2.00000
      9     -21.8121      2.00000
     10     -21.8014      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0352      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.7783      2.00000
     18     -19.7493      2.00000
     19     -19.7000      2.00000
     20     -19.6827      2.00000
     21     -19.6024      2.00000
     22     -19.6015      2.00000
     23     -19.5472      2.00000
     24     -19.5452      2.00000
     25     -19.5061      2.00000
     26     -19.5007      2.00000
     27     -19.4688      2.00000
     28     -19.4638      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8359      2.00000
     34      -9.8078      2.00000
     35      -9.7594      2.00000
     36      -9.7154      2.00000
     37      -9.6386      2.00000
     38      -9.6264      2.00000
     39      -9.5858      2.00000
     40      -9.5595      2.00000
     41      -9.3851      2.00000
     42      -9.2996      2.00000
     43      -9.2665      2.00000
     44      -9.2205      2.00000
     45      -8.7180      2.00000
     46      -8.7063      2.00000
     47      -8.5845      2.00000
     48      -8.5766      2.00000
     49      -8.4114      2.00000
     50      -8.3598      2.00000
     51      -8.3026      2.00000
     52      -8.2771      2.00000
     53      -8.2107      2.00000
     54      -8.1352      2.00000
     55      -8.1138      2.00000
     56      -7.9878      2.00000
     57      -7.5386      2.00000
     58      -7.5194      2.00000
     59      -7.4934      2.00000
     60      -7.4703      2.00000
     61      -7.3987      2.00000
     62      -7.3759      2.00000
     63      -7.3636      2.00000
     64      -7.3448      2.00000
     65      -7.0978      2.00000
     66      -7.0908      2.00000
     67      -7.0761      2.00000
     68      -7.0472      2.00000
     69      -6.7525      2.00000
     70      -6.6886      2.00000
     71      -6.6777      2.00000
     72      -6.6447      2.00000
     73      -6.5747      2.00000
     74      -6.5548      2.00000
     75      -6.4766      2.00000
     76      -6.4298      2.00000
     77      -6.3226      2.00000
     78      -6.3091      2.00000
     79      -6.2449      2.00000
     80      -6.2020      2.00000
     81      -5.9885      2.00000
     82      -5.9264      2.00000
     83      -5.8112      2.00000
     84      -5.7785      2.00000
     85      -5.6412      2.00000
     86      -5.6085      2.00000
     87      -5.5738      2.00000
     88      -5.5397      2.00000
     89      -5.5033      2.00000
     90      -5.4847      2.00000
     91      -5.4171      2.00000
     92      -5.3655      2.00000
     93      -5.2238      2.00000
     94      -5.1642      2.00000
     95      -5.1190      2.00000
     96      -5.1048      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7764      2.00000
    100      -4.7385      2.00000
    101      -4.6967      2.00000
    102      -4.6692      2.00000
    103      -4.6253      2.00000
    104      -4.6129      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4262      2.00000
    109      -4.2659      2.00000
    110      -4.2482      2.00000
    111      -4.2408      2.00000
    112      -4.2166      2.00000
    113      -4.1153      2.00000
    114      -4.0407      2.00000
    115      -4.0113      2.00000
    116      -3.8818      2.00000
    117      -3.3344      2.00000
    118      -3.1311      2.00000
    119      -2.9353      2.00000
    120      -2.8809      2.00000
    121      -2.8042      2.00000
    122      -2.7639      2.00000
    123      -2.6224      2.00000
    124      -2.5360      2.00000
    125      -2.4783      2.00000
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    127      -2.3660      2.00000
    128      -2.3341      2.00000
    129      -2.2979      2.00000
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    131      -2.2434      2.00000
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    133      -2.1746      2.00000
    134      -2.1127      2.00000
    135      -2.0783      2.00000
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    138      -1.9910      2.00000
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    140      -1.9291      2.00000
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    142      -1.8005      2.00000
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    145      -1.4826      2.00000
    146      -1.4486      2.00000
    147      -1.3476      2.00000
    148      -1.2884      2.00000
    149      -1.2336      2.00000
    150      -1.1695      2.00000
    151      -1.1341      2.00000
    152      -1.1053      2.00000
    153      -0.9560      2.00079
    154      -0.8919      2.01198
    155      -0.8304      2.05785
    156      -0.7745      2.02674
    157       3.5953      0.00000
    158       3.6404      0.00000
    159       3.7016      0.00000
    160       3.7617      0.00000
    161       3.8253      0.00000
    162       3.8754      0.00000
    163       3.9049      0.00000
    164       3.9478      0.00000
    165       4.1304      0.00000
    166       4.2146      0.00000
    167       4.2622      0.00000
    168       4.3310      0.00000
    169       5.0678      0.00000
    170       5.4357      0.00000
    171       5.5033      0.00000
    172       5.7121      0.00000
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    175       6.0469      0.00000
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    177       6.3454      0.00000
    178       6.3975      0.00000
    179       6.4613      0.00000
    180       6.6042      0.00000
    181       7.0565      0.00000
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    183       7.2681      0.00000
    184       7.3403      0.00000
    185       7.6647      0.00000
    186       7.7638      0.00000
    187       7.8539      0.00000
    188       7.9515      0.00000
    189       8.0381      0.00000
    190       8.0694      0.00000
    191       8.1414      0.00000
    192       8.2214      0.00000
    193       8.3413      0.00000
    194       8.3696      0.00000
    195       8.4288      0.00000
    196       8.4795      0.00000
    197       8.6131      0.00000
    198       8.6658      0.00000
    199       8.8268      0.00000
    200       8.9437      0.00000
    201       9.0526      0.00000
    202       9.1142      0.00000
    203       9.1685      0.00000
    204       9.2753      0.00000
    205       9.3045      0.00000
    206       9.4120      0.00000
    207       9.5108      0.00000
    208       9.5723      0.00000
    209       9.6618      0.00000
    210       9.7460      0.00000
    211       9.8147      0.00000
    212       9.8996      0.00000
    213       9.9867      0.00000
    214      10.0333      0.00000
    215      10.1085      0.00000
    216      10.1512      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9939      2.00000
      3     -21.9661      2.00000
      4     -21.9527      2.00000
      5     -21.8781      2.00000
      6     -21.8760      2.00000
      7     -21.8425      2.00000
      8     -21.8354      2.00000
      9     -21.8123      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0352      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.7782      2.00000
     18     -19.7494      2.00000
     19     -19.6999      2.00000
     20     -19.6828      2.00000
     21     -19.6024      2.00000
     22     -19.6015      2.00000
     23     -19.5472      2.00000
     24     -19.5452      2.00000
     25     -19.5063      2.00000
     26     -19.5006      2.00000
     27     -19.4685      2.00000
     28     -19.4641      2.00000
     29     -14.4661      2.00000
     30     -14.4653      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8361      2.00000
     34      -9.8084      2.00000
     35      -9.7581      2.00000
     36      -9.7162      2.00000
     37      -9.6380      2.00000
     38      -9.6264      2.00000
     39      -9.5860      2.00000
     40      -9.5597      2.00000
     41      -9.3855      2.00000
     42      -9.2989      2.00000
     43      -9.2669      2.00000
     44      -9.2205      2.00000
     45      -8.7178      2.00000
     46      -8.7064      2.00000
     47      -8.5849      2.00000
     48      -8.5762      2.00000
     49      -8.4118      2.00000
     50      -8.3597      2.00000
     51      -8.3024      2.00000
     52      -8.2771      2.00000
     53      -8.2111      2.00000
     54      -8.1357      2.00000
     55      -8.1132      2.00000
     56      -7.9869      2.00000
     57      -7.5393      2.00000
     58      -7.5199      2.00000
     59      -7.4927      2.00000
     60      -7.4703      2.00000
     61      -7.3991      2.00000
     62      -7.3759      2.00000
     63      -7.3631      2.00000
     64      -7.3450      2.00000
     65      -7.0977      2.00000
     66      -7.0908      2.00000
     67      -7.0761      2.00000
     68      -7.0472      2.00000
     69      -6.7523      2.00000
     70      -6.6884      2.00000
     71      -6.6777      2.00000
     72      -6.6448      2.00000
     73      -6.5748      2.00000
     74      -6.5548      2.00000
     75      -6.4766      2.00000
     76      -6.4298      2.00000
     77      -6.3224      2.00000
     78      -6.3091      2.00000
     79      -6.2454      2.00000
     80      -6.2018      2.00000
     81      -5.9885      2.00000
     82      -5.9264      2.00000
     83      -5.8111      2.00000
     84      -5.7786      2.00000
     85      -5.6412      2.00000
     86      -5.6085      2.00000
     87      -5.5740      2.00000
     88      -5.5397      2.00000
     89      -5.5032      2.00000
     90      -5.4848      2.00000
     91      -5.4170      2.00000
     92      -5.3654      2.00000
     93      -5.2239      2.00000
     94      -5.1641      2.00000
     95      -5.1190      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7384      2.00000
    101      -4.6966      2.00000
    102      -4.6694      2.00000
    103      -4.6252      2.00000
    104      -4.6130      2.00000
    105      -4.5835      2.00000
    106      -4.5139      2.00000
    107      -4.4627      2.00000
    108      -4.4263      2.00000
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    110      -4.2483      2.00000
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    116      -3.8819      2.00000
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    132      -2.2123      2.00000
    133      -2.1744      2.00000
    134      -2.1128      2.00000
    135      -2.0783      2.00000
    136      -2.0484      2.00000
    137      -2.0133      2.00000
    138      -1.9909      2.00000
    139      -1.9609      2.00000
    140      -1.9288      2.00000
    141      -1.8615      2.00000
    142      -1.8006      2.00000
    143      -1.7555      2.00000
    144      -1.7389      2.00000
    145      -1.4829      2.00000
    146      -1.4483      2.00000
    147      -1.3483      2.00000
    148      -1.2883      2.00000
    149      -1.2336      2.00000
    150      -1.1692      2.00000
    151      -1.1341      2.00000
    152      -1.1052      2.00000
    153      -0.9558      2.00080
    154      -0.8920      2.01196
    155      -0.8303      2.05795
    156      -0.7747      2.02731
    157       3.5953      0.00000
    158       3.6404      0.00000
    159       3.7015      0.00000
    160       3.7617      0.00000
    161       3.8258      0.00000
    162       3.8753      0.00000
    163       3.9047      0.00000
    164       3.9477      0.00000
    165       4.1306      0.00000
    166       4.2148      0.00000
    167       4.2619      0.00000
    168       4.3310      0.00000
    169       5.0679      0.00000
    170       5.4354      0.00000
    171       5.5033      0.00000
    172       5.7118      0.00000
    173       5.8473      0.00000
    174       5.9913      0.00000
    175       6.0474      0.00000
    176       6.1673      0.00000
    177       6.3456      0.00000
    178       6.3968      0.00000
    179       6.4612      0.00000
    180       6.6043      0.00000
    181       7.0561      0.00000
    182       7.1065      0.00000
    183       7.2685      0.00000
    184       7.3402      0.00000
    185       7.6647      0.00000
    186       7.7636      0.00000
    187       7.8535      0.00000
    188       7.9513      0.00000
    189       8.0368      0.00000
    190       8.0705      0.00000
    191       8.1403      0.00000
    192       8.2227      0.00000
    193       8.3418      0.00000
    194       8.3693      0.00000
    195       8.4289      0.00000
    196       8.4791      0.00000
    197       8.6149      0.00000
    198       8.6651      0.00000
    199       8.8268      0.00000
    200       8.9436      0.00000
    201       9.0519      0.00000
    202       9.1146      0.00000
    203       9.1682      0.00000
    204       9.2751      0.00000
    205       9.3052      0.00000
    206       9.4123      0.00000
    207       9.5112      0.00000
    208       9.5721      0.00000
    209       9.6621      0.00000
    210       9.7461      0.00000
    211       9.8147      0.00000
    212       9.8998      0.00000
    213       9.9863      0.00000
    214      10.0330      0.00000
    215      10.1086      0.00000
    216      10.1507      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.379  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.624   0.022   0.094
  0.037  -0.046  -0.017  -9.408  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.624   0.022   0.094 -14.097  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.906
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.708   0.000   2.583
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.631   0.045   0.000   0.676
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.946 131.266  39.663 249.876

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.51: real time    7.52
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.83491 -2965.68043 -3818.49891    -0.15443     0.08490    -0.09259
  Hartree  3196.49854  3660.87055  3275.29803    -0.10925     0.03508     0.01650
  E(xc)   -1437.40864 -1435.01095 -1436.88499    -0.00025     0.00071    -0.00002
  Local   -3195.05086 -4499.33417 -3310.24497     0.28510    -0.12711     0.02432
  n-local  -948.37838  -979.43068  -965.29638     0.00511     0.00202    -0.00048
  augment   313.69150   319.29638   317.86797    -0.00187     0.00003     0.00105
  Kinetic  5261.18067  5254.32943  5293.42948    -0.01250    -0.05545     0.03948
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89166     0.23388     0.86399     0.01191    -0.05982    -0.01173
  in kB       1.86954     0.49037     1.81151     0.02498    -0.12542    -0.02460
  external pressure =        1.39 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.911E+02 -.114E+03   -.884E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.885E-03 0.132E-03 0.522E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.276E-03 0.184E-03 -.324E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.214E-03 -.628E-03 0.365E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.127E-03 -.121E-03 -.387E-03
   0.834E+02 -.987E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.119E-04 -.722E-03 0.273E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.202E-03 -.133E-03 -.251E-03
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.734E-03 0.143E-03 0.487E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.406E-04 0.163E-03 -.556E-03
   -.758E+02 -.888E+02 0.126E+03   0.112E+03 0.768E+02 -.145E+03   -.364E+02 0.120E+02 0.195E+02   0.808E-03 -.426E-03 0.227E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.180E-03 -.434E-03 -.868E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.272E-04 0.577E-03 0.519E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.161E-03 0.996E-04 -.618E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.375E-03 0.716E-03 0.200E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.387E-03 -.315E-04 -.773E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.604E-03 -.130E-03 0.685E-03
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.166E-04 -.867E-04 -.746E-03
   -.819E+02 -.160E+03 -.483E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.679E-03 0.472E-03 -.557E-03
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.263E-04 -.735E-04 0.745E-04
   -.819E+02 0.160E+03 -.486E+01   0.912E+02 -.183E+03 -.287E+02   -.930E+01 0.228E+02 0.335E+02   0.611E-03 0.479E-03 -.180E-03
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.175E-03 0.202E-03 0.803E-04
   0.996E+01 -.161E+03 0.414E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.338E+02   -.938E-04 0.494E-03 -.111E-02
   -.995E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   0.151E-03 0.296E-03 0.113E-02
   0.996E+01 0.161E+03 0.413E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   0.557E-04 -.874E-04 -.850E-03
   -.995E+01 -.161E+03 0.414E+01   0.198E+02 0.185E+03 0.297E+02   -.984E+01 -.245E+02 -.339E+02   0.981E-04 -.215E-03 0.104E-02
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.860E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.158E-03 0.112E-04 0.521E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.655E-04 0.183E-03 -.383E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.128E-03 -.160E-03 0.302E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.295E-04 -.123E-03 -.468E-03
   0.424E+02 0.389E+02 -.918E+02   -.453E+02 -.423E+02 0.981E+02   0.301E+01 0.345E+01 -.639E+01   0.457E-03 0.211E-03 0.308E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.866E-04 -.150E-03 -.316E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.904E-04 0.664E-04 0.178E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.132E-03 -.208E-04 -.280E-03
   -.271E+02 0.110E+03 -.467E+01   0.274E+02 -.118E+03 0.452E+01   -.289E+00 0.777E+01 0.151E+00   -.187E-03 0.313E-03 -.507E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   0.599E-04 -.465E-04 0.357E-03
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.454E+01   -.290E+00 -.777E+01 0.150E+00   0.176E-03 -.619E-04 -.404E-03
   0.271E+02 0.110E+03 -.467E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   -.717E-04 0.285E-04 0.297E-03
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   0.176E-04 -.461E-04 0.182E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.181E-04 0.174E-04 -.135E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.645E-05 0.216E-04 0.562E-04
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.664E-05 0.358E-05 -.118E-03
   0.200E+02 0.208E+02 -.461E+02   -.223E+02 -.233E+02 0.509E+02   0.225E+01 0.245E+01 -.472E+01   0.275E-03 0.248E-03 0.113E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.182E-04 -.384E-04 -.554E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.819E-04 0.345E-04 0.734E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.467E-05 0.123E-04 -.593E-04
   -.709E+01 0.548E+02 -.743E+00   0.740E+01 -.604E+02 0.645E+00   -.312E+00 0.569E+01 0.946E-01   -.273E-04 0.239E-04 -.139E-03
   0.709E+01 -.548E+02 -.745E+00   -.740E+01 0.604E+02 0.647E+00   0.312E+00 -.569E+01 0.946E-01   0.373E-04 -.126E-04 0.102E-03
   -.709E+01 -.548E+02 -.745E+00   0.740E+01 0.605E+02 0.647E+00   -.312E+00 -.569E+01 0.946E-01   0.413E-04 -.440E-04 -.135E-03
   0.709E+01 0.548E+02 -.743E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   -.245E-04 -.225E-04 0.121E-03
   -.117E+02 -.278E+02 0.234E+02   0.123E+02 0.337E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.498E-04 0.927E-04 0.538E-05
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.119E-04 -.276E-04 0.237E-04
   -.117E+02 0.278E+02 0.234E+02   0.123E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.132E-03 -.208E-04 -.974E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.228E-04 -.266E-04 0.460E-04
   0.360E+01 0.243E+02 0.305E+02   -.287E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   0.412E-04 -.802E-04 -.370E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.190E-05 -.418E-05 0.280E-04
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.694E-04 -.613E-04 -.367E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.511E-04 0.468E-04 0.397E-04
   -.389E+02 0.800E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.590E-04 0.299E-04 -.102E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.376E-04 0.217E-04 0.141E-03
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.644E-04 -.379E-04 -.139E-03
   0.389E+02 0.800E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.566E-04 0.554E-04 0.584E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.247E-04 0.567E-04 -.905E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.192E-04 -.384E-04 0.103E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.158E-05 -.160E-04 -.221E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.961E-05 -.514E-04 0.106E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.351E-04 0.290E-05 -.978E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.829E-04 0.312E-04 0.110E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.565E-05 -.811E-04 -.186E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.492E-04 0.369E-04 0.111E-03
   -.511E+02 0.344E+00 0.464E+02   0.561E+02 0.116E+00 -.493E+02   -.495E+01 -.465E+00 0.294E+01   0.131E-03 0.740E-04 -.197E-03
   0.511E+02 -.347E+00 0.463E+02   -.560E+02 -.113E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.132E-03 0.122E-05 0.293E-03
   -.511E+02 -.349E+00 0.463E+02   0.561E+02 -.111E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   -.352E-03 -.252E-03 -.548E-03
   0.511E+02 0.345E+00 0.464E+02   -.560E+02 0.115E+00 -.493E+02   0.495E+01 -.465E+00 0.294E+01   0.254E-03 -.424E-04 0.502E-03
   0.140E+03 0.201E+02 0.404E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.190E-03 0.946E-04 -.384E-03
   -.140E+03 -.201E+02 0.403E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.162E-03 -.600E-04 0.355E-03
   0.140E+03 -.201E+02 0.403E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.161E-03 -.331E-03 -.881E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.773E-05 -.119E-03 0.358E-03
   -.309E+02 0.553E+01 -.112E+01   0.303E+02 -.568E+01 0.101E+01   0.645E+00 0.146E+00 0.113E+00   -.449E-04 0.937E-03 0.174E-02
   0.310E+02 -.555E+01 -.111E+01   -.304E+02 0.569E+01 0.988E+00   -.642E+00 -.145E+00 0.116E+00   0.165E-03 0.238E-03 -.173E-02
   -.309E+02 -.558E+01 -.110E+01   0.303E+02 0.573E+01 0.970E+00   0.639E+00 -.149E+00 0.119E+00   0.377E-03 0.162E-03 0.112E-02
   0.310E+02 0.555E+01 -.111E+01   -.304E+02 -.569E+01 0.992E+00   -.641E+00 0.144E+00 0.114E+00   -.434E-03 -.882E-04 -.117E-02
 -----------------------------------------------------------------------------------------------
   -.197E-01 0.160E-01 -.868E+02   -.245E-12 -.215E-12 0.111E-13   0.200E-01 -.179E-01 0.867E+02   0.298E-03 0.186E-02 0.382E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.009190      0.000539      0.001191
      5.85174      4.41008      7.77832         0.008369     -0.000648      0.003032
      7.23227      0.58482      2.05292        -0.008287     -0.000610      0.002699
      1.49040      7.06570      7.77832         0.008298      0.000729      0.002218
      1.17849      1.78907      2.03720        -0.003132      0.006109      0.002402
      7.54419      5.86146      7.76259         0.001959     -0.006365      0.002741
      5.53982      2.03619      2.03720        -0.001606     -0.006720      0.003018
      3.18285      5.61433      7.76259         0.002003      0.006367      0.001800
      3.88750      5.58035      0.47905        -0.011919     -0.007972      0.003316
      4.83517      2.07017      6.20445         0.001300     -0.001298     -0.000964
      8.24884      5.89543      0.47905        -0.000971     -0.001314     -0.000729
      0.47384      1.75509      6.20445         0.001705      0.001166     -0.001809
      2.19921      7.04183      0.44383         0.000762      0.009096     -0.023351
      6.52346      0.60869      6.16923        -0.002931      0.000171     -0.000817
      6.56055      4.43396      0.44383         0.003156      0.000652     -0.000424
      2.16213      3.21657      6.16923        -0.003105     -0.000374     -0.001327
      4.95944      4.93485      3.06032         0.002098     -0.004298     -0.005366
      3.76324      2.71567      8.78572        -0.001981      0.004575     -0.006497
      0.59810      6.54093      3.06032         0.002845      0.003326     -0.006899
      8.12457      1.10959      8.78572        -0.001954     -0.004518     -0.006153
      4.40000      4.87738      5.22096        -0.000230     -0.006223      0.002416
      4.32268      2.77314     10.94636         0.000115      0.006396      0.002195
      0.03866      6.59841      5.22096         0.000116      0.006505      0.001911
      8.68401      1.05212     10.94636        -0.000083     -0.006350      0.001420
      2.37244      2.12406      1.73943         0.016117     -0.014928     -0.014088
      6.35023      5.52646      7.46483        -0.014602      0.016175     -0.013782
      6.73378      1.70120      1.73943         0.014358      0.016520     -0.013780
      1.98889      5.94933      7.46483        -0.014434     -0.016234     -0.013975
      2.81168      6.04831      0.95156         0.029138      0.059589     -0.042966
      5.91099      1.60222      6.67695         0.005248      0.007551      0.013006
      7.17302      5.42748      0.95156        -0.005686      0.006943      0.013153
      1.54966      2.22304      6.67695         0.005533     -0.007350      0.013225
      4.70718      4.30298      4.13649        -0.000784      0.014541      0.004831
      4.01549      3.34754      9.86189         0.000854     -0.014406      0.005350
      0.34584      7.17281      4.13649        -0.001062     -0.014035      0.006945
      8.37683      0.47772      9.86189         0.000906      0.014583      0.005479
      2.98832      1.39735      1.17067        -0.001095      0.001991      0.000921
      5.73435      6.25318      6.89606         0.000975     -0.002198      0.001063
      7.34966      2.42791      1.17067        -0.000974     -0.002233      0.001066
      1.37301      5.22261      6.89606         0.000985      0.002165      0.001039
      2.37727      5.57955      1.85315        -0.021371     -0.066963      0.075152
      6.34540      2.07847      7.57855        -0.000305     -0.001127     -0.000535
      6.73861      5.90374      1.85315         0.000265     -0.001133     -0.000533
      1.98406      1.74679      7.57855        -0.000291      0.001135     -0.000552
      4.76269      3.19589      4.11436        -0.000186      0.000979     -0.001273
      3.95998      4.45464      9.83976         0.000155     -0.001044     -0.001215
      0.40136      0.62937      4.11436        -0.000211     -0.001004     -0.001317
      8.32132      7.02115      9.83976         0.000193      0.000990     -0.001272
      0.71609      4.85159      3.46300        -0.000610      0.001631      0.001446
      8.00658      2.79893      9.18840         0.000752     -0.002472      0.001371
      5.07743      6.62420      3.46300        -0.000683     -0.002578      0.001405
      3.64524      1.02633      9.18840         0.000838      0.002278      0.001366
      0.74117      3.15247      3.13074        -0.002612      0.007604      0.007612
      7.98150      4.49805      8.85614         0.002815     -0.007553      0.007824
      5.10251      0.67279      3.13074        -0.002830     -0.007453      0.007806
      3.62016      6.97773      8.85614         0.002852      0.007655      0.007871
      1.38574      3.72703      4.60455        -0.002700      0.002698     -0.007071
      7.33694      3.92350     10.32994         0.002727     -0.002714     -0.007001
      5.74708      0.09823      4.60455        -0.002735     -0.002660     -0.006912
      2.97560      7.55229     10.32994         0.001665      0.002172     -0.005878
      7.95018      4.68042      4.99747         0.003549     -0.003963     -0.001588
      0.77249      2.97011     10.72287        -0.003605      0.003811     -0.001572
      3.58884      6.79537      4.99747         0.003716      0.003779     -0.001480
      5.13383      0.85515     10.72287        -0.003631     -0.003825     -0.001552
      8.13240      3.03149      5.17369        -0.000661      0.006810     -0.003878
      0.59027      4.61903     10.89909         0.000619     -0.006819     -0.003997
      3.77106      0.79377      5.17369        -0.000711     -0.006662     -0.003878
      4.95161      6.85675     10.89909         0.000837      0.007163     -0.004298
      0.63090      3.88174      3.88237         0.009398     -0.004962     -0.001523
      8.09177      3.76879      9.60776        -0.009209      0.005384     -0.001349
      4.99224      7.59405      3.88237         0.009191      0.005413     -0.001516
      3.73043      0.05648      9.60776        -0.009032     -0.004974     -0.002139
      8.04581      3.79255      4.47702        -0.010672     -0.004111      0.003288
      0.67686      3.85797     10.20242         0.010441      0.004124      0.003597
      3.68447      0.03271      4.47702        -0.010532      0.004006      0.003520
      5.03820      7.61781     10.20242         0.010541     -0.004527      0.003593
      4.72373      3.82033      1.26521        -0.000311      0.000475     -0.001253
      3.99894      3.83020      6.99060        -0.000618     -0.000657     -0.001581
      0.36239      0.00493      1.26521         0.000796      0.000672     -0.002812
      8.36028      7.64559      6.99060        -0.000647      0.000812     -0.001389
 -----------------------------------------------------------------------------------
    total drift:                                0.000667     -0.000079     -0.156644


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62167490 eV

  energy  without entropy=     -482.63890557  energy(sigma->0) =     -482.62741846

 d Force = 0.6194853E-06[-0.663E-03, 0.664E-03]  d Energy = 0.2020490E-05-0.140E-05
 d Force =-0.3417362E+00[-0.342E+00,-0.342E+00]  d Ewald  =-0.3417468E+00 0.107E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  38/ 66
  Displacement:        1/  2
  Total:              75/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   40.61: real time   40.69


----------------------------------------- Iteration   77(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.98: real time    4.99
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.07: real time    5.08

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) :-0.9034127E-04  (-0.5256473E-02)
 number of electron     312.0020661 magnetization 
 augmentation part       51.5867514 magnetization 

 Broyden mixing:
  rms(total) = 0.10198E-01    rms(broyden)= 0.10186E-01
  rms(prec ) = 0.11647E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.28003408
  -Hartree energ DENC   =    -10132.47854217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33369127
  PAW double counting   =     28142.92062841   -28904.06211622
  entropy T*S    EENTRO =         0.01723418
  eigenvalues    EBANDS =     -2544.46182530
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62176544 eV

  energy without entropy =     -482.63899962  energy(sigma->0) =     -482.62751016


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   77(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.42: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.52

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.8343291E-04  (-0.3958146E-04)
 number of electron     312.0020660 magnetization 
 augmentation part       51.5864669 magnetization 

 Broyden mixing:
  rms(total) = 0.57111E-02    rms(broyden)= 0.57099E-02
  rms(prec ) = 0.64196E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9696
  1.9696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.28003408
  -Hartree energ DENC   =    -10132.44084159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33095414
  PAW double counting   =     28141.90630808   -28903.04827551
  entropy T*S    EENTRO =         0.01723764
  eigenvalues    EBANDS =     -2544.49622915
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62168201 eV

  energy without entropy =     -482.63891964  energy(sigma->0) =     -482.62742788


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   77(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.62: real time    5.63
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.70: real time    5.71

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.2589346E-04  (-0.1011589E-04)
 number of electron     312.0020660 magnetization 
 augmentation part       51.5866149 magnetization 

 Broyden mixing:
  rms(total) = 0.12102E-02    rms(broyden)= 0.12096E-02
  rms(prec ) = 0.13859E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5753
  0.9600  2.1906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.28003408
  -Hartree energ DENC   =    -10132.37653606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32667452
  PAW double counting   =     28141.17384786   -28902.31220229
  entropy T*S    EENTRO =         0.01725358
  eigenvalues    EBANDS =     -2544.55985811
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62165611 eV

  energy without entropy =     -482.63890970  energy(sigma->0) =     -482.62740731


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   77(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.49: real time    5.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.56: real time    5.58

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.6845844E-06  (-0.1347633E-05)
 number of electron     312.0020660 magnetization 
 augmentation part       51.5866405 magnetization 

 Broyden mixing:
  rms(total) = 0.63967E-03    rms(broyden)= 0.63953E-03
  rms(prec ) = 0.73450E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5610
  2.3103  1.1863  1.1863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.28003408
  -Hartree energ DENC   =    -10132.37707998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32669922
  PAW double counting   =     28141.01789384   -28902.15610791
  entropy T*S    EENTRO =         0.01725362
  eigenvalues    EBANDS =     -2544.55947998
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62165680 eV

  energy without entropy =     -482.63891042  energy(sigma->0) =     -482.62740800


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   77(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.83: real time    5.84
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.87: real time    5.88

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) : 0.1342078E-06  (-0.2819566E-06)
 number of electron     312.0020660 magnetization 
 augmentation part       51.5866405 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.28003408
  -Hartree energ DENC   =    -10132.38373114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32712488
  PAW double counting   =     28140.87078589   -28902.00994889
  entropy T*S    EENTRO =         0.01725000
  eigenvalues    EBANDS =     -2544.55230179
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62165666 eV

  energy without entropy =     -482.63890666  energy(sigma->0) =     -482.62740666


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8706
   2-  1s   -505.8692
   3-  1s   -505.8692
   4-  1s   -505.8692
   5-  1s   -506.0275
   6-  1s   -506.0269
   7-  1s   -506.0270
   8-  1s   -506.0270
   9-  1s   -506.0298
  10-  1s   -506.0320
  11-  1s   -506.0320
  12-  1s   -506.0320
  13-  1s   -506.1496
  14-  1s   -506.1469
  15-  1s   -506.1469
  16-  1s   -506.1470
  17-  1s   -505.9742
  18-  1s   -505.9743
  19-  1s   -505.9730
  20-  1s   -505.9742
  21-  1s   -505.9165
  22-  1s   -505.9165
  23-  1s   -505.9159
  24-  1s   -505.9165
  25-  1s   -267.2581
  26-  1s   -267.2573
  27-  1s   -267.2571
  28-  1s   -267.2573
  29-  1s   -267.3811
  30-  1s   -267.3741
  31-  1s   -267.3738
  32-  1s   -267.3742
  33-  1s   -267.2752
  34-  1s   -267.2753
  35-  1s   -267.2742
  36-  1s   -267.2752
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3145
  70-  1s   -378.3143
  71-  1s   -378.3142
  72-  1s   -378.3151
  73-  1s   -376.6140
  74-  1s   -376.6139
  75-  1s   -376.6137
  76-  1s   -376.6139
  77-  1s  -9518.5439  2s  -1151.9880  2p   -997.6382  3s   -123.5722  3p    -77.7695
     
  78-  1s  -9518.5431  2s  -1151.9871  2p   -997.6374  3s   -123.5716  3p    -77.7690
     
  79-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5717  3p    -77.7691
     
  80-  1s  -9518.5429  2s  -1151.9869  2p   -997.6372  3s   -123.5714  3p    -77.7688
     

 E-fermi :  -0.6834     XC(G=0):  -8.6686     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0695      2.00000
      2     -22.0259      2.00000
      3     -21.9417      2.00000
      4     -21.9398      2.00000
      5     -21.8684      2.00000
      6     -21.8677      2.00000
      7     -21.8350      2.00000
      8     -21.8230      2.00000
      9     -21.8086      2.00000
     10     -21.7902      2.00000
     11     -21.7845      2.00000
     12     -21.7673      2.00000
     13     -20.0416      2.00000
     14     -20.0344      2.00000
     15     -20.0317      2.00000
     16     -20.0311      2.00000
     17     -19.8457      2.00000
     18     -19.7951      2.00000
     19     -19.6586      2.00000
     20     -19.6542      2.00000
     21     -19.5995      2.00000
     22     -19.5811      2.00000
     23     -19.5561      2.00000
     24     -19.5424      2.00000
     25     -19.5183      2.00000
     26     -19.4684      2.00000
     27     -19.4675      2.00000
     28     -19.4652      2.00000
     29     -14.4693      2.00000
     30     -14.4683      2.00000
     31     -14.4616      2.00000
     32     -14.4608      2.00000
     33      -9.9359      2.00000
     34      -9.8815      2.00000
     35      -9.8625      2.00000
     36      -9.8045      2.00000
     37      -9.7414      2.00000
     38      -9.6706      2.00000
     39      -9.5960      2.00000
     40      -9.5896      2.00000
     41      -9.2689      2.00000
     42      -9.1522      2.00000
     43      -9.1302      2.00000
     44      -9.0380      2.00000
     45      -8.5981      2.00000
     46      -8.5967      2.00000
     47      -8.5917      2.00000
     48      -8.5706      2.00000
     49      -8.5223      2.00000
     50      -8.5213      2.00000
     51      -8.2618      2.00000
     52      -8.2447      2.00000
     53      -8.2316      2.00000
     54      -8.2245      2.00000
     55      -7.8151      2.00000
     56      -7.6443      2.00000
     57      -7.6278      2.00000
     58      -7.6091      2.00000
     59      -7.5383      2.00000
     60      -7.4422      2.00000
     61      -7.4289      2.00000
     62      -7.4194      2.00000
     63      -7.3520      2.00000
     64      -7.3360      2.00000
     65      -7.1526      2.00000
     66      -7.1364      2.00000
     67      -7.1293      2.00000
     68      -7.0486      2.00000
     69      -6.8060      2.00000
     70      -6.7699      2.00000
     71      -6.7393      2.00000
     72      -6.7286      2.00000
     73      -6.6528      2.00000
     74      -6.5491      2.00000
     75      -6.4858      2.00000
     76      -6.3974      2.00000
     77      -6.2657      2.00000
     78      -6.2064      2.00000
     79      -6.1105      2.00000
     80      -6.0831      2.00000
     81      -6.0537      2.00000
     82      -5.9079      2.00000
     83      -5.7575      2.00000
     84      -5.7157      2.00000
     85      -5.6811      2.00000
     86      -5.5977      2.00000
     87      -5.5754      2.00000
     88      -5.5553      2.00000
     89      -5.4952      2.00000
     90      -5.4483      2.00000
     91      -5.4179      2.00000
     92      -5.4025      2.00000
     93      -5.3016      2.00000
     94      -5.2337      2.00000
     95      -5.1431      2.00000
     96      -5.0657      2.00000
     97      -4.9868      2.00000
     98      -4.9594      2.00000
     99      -4.8247      2.00000
    100      -4.7699      2.00000
    101      -4.7549      2.00000
    102      -4.6332      2.00000
    103      -4.5853      2.00000
    104      -4.5691      2.00000
    105      -4.5183      2.00000
    106      -4.4821      2.00000
    107      -4.4394      2.00000
    108      -4.4192      2.00000
    109      -4.2608      2.00000
    110      -4.2433      2.00000
    111      -4.2037      2.00000
    112      -4.1354      2.00000
    113      -4.0992      2.00000
    114      -3.8960      2.00000
    115      -3.7723      2.00000
    116      -3.7671      2.00000
    117      -3.7466      2.00000
    118      -3.3498      2.00000
    119      -2.9820      2.00000
    120      -2.8444      2.00000
    121      -2.8105      2.00000
    122      -2.7220      2.00000
    123      -2.6725      2.00000
    124      -2.6624      2.00000
    125      -2.5903      2.00000
    126      -2.5057      2.00000
    127      -2.4766      2.00000
    128      -2.4441      2.00000
    129      -2.3614      2.00000
    130      -2.3131      2.00000
    131      -2.2924      2.00000
    132      -2.2895      2.00000
    133      -2.2028      2.00000
    134      -2.1681      2.00000
    135      -2.1079      2.00000
    136      -2.0876      2.00000
    137      -2.0757      2.00000
    138      -2.0560      2.00000
    139      -1.8705      2.00000
    140      -1.8645      2.00000
    141      -1.8263      2.00000
    142      -1.6528      2.00000
    143      -1.6408      2.00000
    144      -1.6303      2.00000
    145      -1.3524      2.00000
    146      -1.3062      2.00000
    147      -1.3052      2.00000
    148      -1.2422      2.00000
    149      -1.2414      2.00000
    150      -1.2142      2.00000
    151      -1.1647      2.00000
    152      -1.0574      2.00000
    153      -1.0274      2.00001
    154      -0.8156      2.06835
    155      -0.7470      1.87088
    156      -0.6972      1.23196
    157       3.5930      0.00000
    158       3.6319      0.00000
    159       3.6915      0.00000
    160       3.7629      0.00000
    161       3.7824      0.00000
    162       3.8890      0.00000
    163       4.0246      0.00000
    164       4.0734      0.00000
    165       4.1128      0.00000
    166       4.1258      0.00000
    167       4.2116      0.00000
    168       4.3917      0.00000
    169       4.6194      0.00000
    170       5.1042      0.00000
    171       5.7012      0.00000
    172       5.8604      0.00000
    173       6.0731      0.00000
    174       6.1388      0.00000
    175       6.3181      0.00000
    176       6.3985      0.00000
    177       6.5799      0.00000
    178       6.5969      0.00000
    179       6.7138      0.00000
    180       6.7670      0.00000
    181       6.8681      0.00000
    182       7.1122      0.00000
    183       7.1314      0.00000
    184       7.4112      0.00000
    185       7.4690      0.00000
    186       7.6083      0.00000
    187       7.7295      0.00000
    188       7.7433      0.00000
    189       7.8669      0.00000
    190       7.9210      0.00000
    191       8.0118      0.00000
    192       8.2307      0.00000
    193       8.2318      0.00000
    194       8.2648      0.00000
    195       8.3176      0.00000
    196       8.4365      0.00000
    197       8.5587      0.00000
    198       8.7069      0.00000
    199       8.7351      0.00000
    200       8.7645      0.00000
    201       8.9242      0.00000
    202       9.0855      0.00000
    203       9.2595      0.00000
    204       9.2756      0.00000
    205       9.2800      0.00000
    206       9.3793      0.00000
    207       9.4433      0.00000
    208       9.5957      0.00000
    209       9.7441      0.00000
    210       9.7463      0.00000
    211       9.7591      0.00000
    212       9.9040      0.00000
    213       9.9972      0.00000
    214      10.1725      0.00000
    215      10.1798      0.00000
    216      10.1918      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0047      2.00000
      3     -21.9829      2.00000
      4     -21.9603      2.00000
      5     -21.8562      2.00000
      6     -21.8538      2.00000
      7     -21.8360      2.00000
      8     -21.8295      2.00000
      9     -21.8070      2.00000
     10     -21.7998      2.00000
     11     -21.7817      2.00000
     12     -21.7716      2.00000
     13     -20.0387      2.00000
     14     -20.0341      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8038      2.00000
     18     -19.7603      2.00000
     19     -19.7130      2.00000
     20     -19.6909      2.00000
     21     -19.5784      2.00000
     22     -19.5607      2.00000
     23     -19.5501      2.00000
     24     -19.5418      2.00000
     25     -19.5153      2.00000
     26     -19.4891      2.00000
     27     -19.4734      2.00000
     28     -19.4719      2.00000
     29     -14.4674      2.00000
     30     -14.4662      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9197      2.00000
     34      -9.8897      2.00000
     35      -9.8371      2.00000
     36      -9.8088      2.00000
     37      -9.7188      2.00000
     38      -9.6561      2.00000
     39      -9.6420      2.00000
     40      -9.6163      2.00000
     41      -9.2383      2.00000
     42      -9.1810      2.00000
     43      -9.0571      2.00000
     44      -9.0236      2.00000
     45      -8.6120      2.00000
     46      -8.6028      2.00000
     47      -8.5880      2.00000
     48      -8.5779      2.00000
     49      -8.4771      2.00000
     50      -8.4169      2.00000
     51      -8.2999      2.00000
     52      -8.2589      2.00000
     53      -8.2429      2.00000
     54      -8.1903      2.00000
     55      -8.1109      2.00000
     56      -7.9644      2.00000
     57      -7.5907      2.00000
     58      -7.5268      2.00000
     59      -7.4517      2.00000
     60      -7.4183      2.00000
     61      -7.4175      2.00000
     62      -7.3910      2.00000
     63      -7.3867      2.00000
     64      -7.3547      2.00000
     65      -7.1426      2.00000
     66      -7.1295      2.00000
     67      -7.0799      2.00000
     68      -7.0573      2.00000
     69      -6.7838      2.00000
     70      -6.7304      2.00000
     71      -6.6837      2.00000
     72      -6.6362      2.00000
     73      -6.5884      2.00000
     74      -6.5628      2.00000
     75      -6.4221      2.00000
     76      -6.3955      2.00000
     77      -6.3055      2.00000
     78      -6.2467      2.00000
     79      -6.2127      2.00000
     80      -6.1388      2.00000
     81      -5.9828      2.00000
     82      -5.8487      2.00000
     83      -5.8424      2.00000
     84      -5.7270      2.00000
     85      -5.6901      2.00000
     86      -5.6155      2.00000
     87      -5.5823      2.00000
     88      -5.5566      2.00000
     89      -5.5081      2.00000
     90      -5.4914      2.00000
     91      -5.4290      2.00000
     92      -5.4173      2.00000
     93      -5.1949      2.00000
     94      -5.1611      2.00000
     95      -5.1482      2.00000
     96      -5.0745      2.00000
     97      -4.8652      2.00000
     98      -4.8111      2.00000
     99      -4.7858      2.00000
    100      -4.6900      2.00000
    101      -4.6794      2.00000
    102      -4.6265      2.00000
    103      -4.6241      2.00000
    104      -4.5687      2.00000
    105      -4.5652      2.00000
    106      -4.5116      2.00000
    107      -4.4950      2.00000
    108      -4.4376      2.00000
    109      -4.2509      2.00000
    110      -4.2290      2.00000
    111      -4.1596      2.00000
    112      -4.1436      2.00000
    113      -4.1035      2.00000
    114      -4.0449      2.00000
    115      -4.0238      2.00000
    116      -3.9783      2.00000
    117      -3.6306      2.00000
    118      -3.2886      2.00000
    119      -3.2718      2.00000
    120      -3.1070      2.00000
    121      -2.6449      2.00000
    122      -2.6420      2.00000
    123      -2.5922      2.00000
    124      -2.5395      2.00000
    125      -2.4783      2.00000
    126      -2.4318      2.00000
    127      -2.3999      2.00000
    128      -2.3958      2.00000
    129      -2.3099      2.00000
    130      -2.2702      2.00000
    131      -2.2413      2.00000
    132      -2.2004      2.00000
    133      -2.1939      2.00000
    134      -2.1641      2.00000
    135      -2.1446      2.00000
    136      -2.1200      2.00000
    137      -2.0773      2.00000
    138      -2.0133      2.00000
    139      -1.9753      2.00000
    140      -1.8601      2.00000
    141      -1.8550      2.00000
    142      -1.7255      2.00000
    143      -1.6654      2.00000
    144      -1.6590      2.00000
    145      -1.3640      2.00000
    146      -1.2940      2.00000
    147      -1.2856      2.00000
    148      -1.2706      2.00000
    149      -1.1878      2.00000
    150      -1.1797      2.00000
    151      -1.0918      2.00000
    152      -1.0398      2.00001
    153      -0.9923      2.00011
    154      -0.9055      2.00734
    155      -0.8504      2.03976
    156      -0.8218      2.06465
    157       3.6027      0.00000
    158       3.6734      0.00000
    159       3.7488      0.00000
    160       3.8155      0.00000
    161       3.8479      0.00000
    162       3.8716      0.00000
    163       3.9511      0.00000
    164       3.9864      0.00000
    165       4.0917      0.00000
    166       4.1527      0.00000
    167       4.2195      0.00000
    168       4.3335      0.00000
    169       4.8234      0.00000
    170       5.2867      0.00000
    171       5.2945      0.00000
    172       5.6493      0.00000
    173       6.0293      0.00000
    174       6.0907      0.00000
    175       6.2609      0.00000
    176       6.3018      0.00000
    177       6.5865      0.00000
    178       6.6036      0.00000
    179       6.7459      0.00000
    180       6.8539      0.00000
    181       6.9321      0.00000
    182       7.0508      0.00000
    183       7.1392      0.00000
    184       7.2962      0.00000
    185       7.4426      0.00000
    186       7.5846      0.00000
    187       7.6263      0.00000
    188       7.8728      0.00000
    189       7.9645      0.00000
    190       7.9945      0.00000
    191       8.1628      0.00000
    192       8.1964      0.00000
    193       8.3443      0.00000
    194       8.4214      0.00000
    195       8.4641      0.00000
    196       8.5283      0.00000
    197       8.6279      0.00000
    198       8.7010      0.00000
    199       8.7915      0.00000
    200       8.9023      0.00000
    201       9.0016      0.00000
    202       9.1242      0.00000
    203       9.1611      0.00000
    204       9.2229      0.00000
    205       9.2466      0.00000
    206       9.2975      0.00000
    207       9.3234      0.00000
    208       9.5387      0.00000
    209       9.6525      0.00000
    210       9.7173      0.00000
    211       9.9638      0.00000
    212      10.0205      0.00000
    213      10.0672      0.00000
    214      10.0993      0.00000
    215      10.1425      0.00000
    216      10.1588      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0388      2.00000
      2     -22.0117      2.00000
      3     -21.9326      2.00000
      4     -21.9311      2.00000
      5     -21.9006      2.00000
      6     -21.8937      2.00000
      7     -21.8294      2.00000
      8     -21.8238      2.00000
      9     -21.8069      2.00000
     10     -21.7993      2.00000
     11     -21.7890      2.00000
     12     -21.7740      2.00000
     13     -20.0365      2.00000
     14     -20.0329      2.00000
     15     -20.0318      2.00000
     16     -20.0317      2.00000
     17     -19.8131      2.00000
     18     -19.7782      2.00000
     19     -19.6555      2.00000
     20     -19.6464      2.00000
     21     -19.6376      2.00000
     22     -19.6328      2.00000
     23     -19.5344      2.00000
     24     -19.5307      2.00000
     25     -19.4989      2.00000
     26     -19.4782      2.00000
     27     -19.4733      2.00000
     28     -19.4712      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4631      2.00000
     32     -14.4626      2.00000
     33      -9.8432      2.00000
     34      -9.7934      2.00000
     35      -9.7730      2.00000
     36      -9.7026      2.00000
     37      -9.6741      2.00000
     38      -9.6378      2.00000
     39      -9.5734      2.00000
     40      -9.5255      2.00000
     41      -9.4214      2.00000
     42      -9.2916      2.00000
     43      -9.2448      2.00000
     44      -9.2040      2.00000
     45      -8.7071      2.00000
     46      -8.6967      2.00000
     47      -8.5778      2.00000
     48      -8.5747      2.00000
     49      -8.4444      2.00000
     50      -8.4289      2.00000
     51      -8.2641      2.00000
     52      -8.2582      2.00000
     53      -8.2116      2.00000
     54      -8.1832      2.00000
     55      -8.0534      2.00000
     56      -7.9376      2.00000
     57      -7.5535      2.00000
     58      -7.5180      2.00000
     59      -7.4885      2.00000
     60      -7.4615      2.00000
     61      -7.4223      2.00000
     62      -7.3790      2.00000
     63      -7.3588      2.00000
     64      -7.3421      2.00000
     65      -7.1016      2.00000
     66      -7.0996      2.00000
     67      -7.0725      2.00000
     68      -7.0376      2.00000
     69      -6.7312      2.00000
     70      -6.6751      2.00000
     71      -6.6706      2.00000
     72      -6.6214      2.00000
     73      -6.5950      2.00000
     74      -6.5837      2.00000
     75      -6.4887      2.00000
     76      -6.4869      2.00000
     77      -6.3049      2.00000
     78      -6.3006      2.00000
     79      -6.2251      2.00000
     80      -6.2182      2.00000
     81      -6.0020      2.00000
     82      -5.9202      2.00000
     83      -5.7781      2.00000
     84      -5.7511      2.00000
     85      -5.6538      2.00000
     86      -5.5924      2.00000
     87      -5.5795      2.00000
     88      -5.5470      2.00000
     89      -5.5109      2.00000
     90      -5.4607      2.00000
     91      -5.4116      2.00000
     92      -5.3730      2.00000
     93      -5.2123      2.00000
     94      -5.1964      2.00000
     95      -5.0996      2.00000
     96      -5.0973      2.00000
     97      -4.8520      2.00000
     98      -4.8306      2.00000
     99      -4.7712      2.00000
    100      -4.7234      2.00000
    101      -4.6762      2.00000
    102      -4.6628      2.00000
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    105      -4.5481      2.00000
    106      -4.5125      2.00000
    107      -4.4853      2.00000
    108      -4.4492      2.00000
    109      -4.2619      2.00000
    110      -4.2408      2.00000
    111      -4.2062      2.00000
    112      -4.2028      2.00000
    113      -4.1599      2.00000
    114      -4.0606      2.00000
    115      -4.0584      2.00000
    116      -4.0023      2.00000
    117      -3.4909      2.00000
    118      -3.2128      2.00000
    119      -3.0640      2.00000
    120      -2.9919      2.00000
    121      -2.6185      2.00000
    122      -2.6128      2.00000
    123      -2.5432      2.00000
    124      -2.5338      2.00000
    125      -2.4468      2.00000
    126      -2.4230      2.00000
    127      -2.4091      2.00000
    128      -2.3028      2.00000
    129      -2.3020      2.00000
    130      -2.2637      2.00000
    131      -2.2498      2.00000
    132      -2.1939      2.00000
    133      -2.1835      2.00000
    134      -2.1648      2.00000
    135      -2.1171      2.00000
    136      -2.1048      2.00000
    137      -2.0171      2.00000
    138      -2.0168      2.00000
    139      -1.9465      2.00000
    140      -1.9212      2.00000
    141      -1.8349      2.00000
    142      -1.8173      2.00000
    143      -1.7747      2.00000
    144      -1.7217      2.00000
    145      -1.4764      2.00000
    146      -1.4474      2.00000
    147      -1.2748      2.00000
    148      -1.2673      2.00000
    149      -1.1786      2.00000
    150      -1.1451      2.00000
    151      -1.0646      2.00000
    152      -1.0283      2.00001
    153      -1.0065      2.00005
    154      -0.8852      2.01507
    155      -0.8640      2.02843
    156      -0.8228      2.06397
    157       3.5489      0.00000
    158       3.5734      0.00000
    159       3.7214      0.00000
    160       3.7603      0.00000
    161       3.8019      0.00000
    162       3.8604      0.00000
    163       3.9233      0.00000
    164       3.9592      0.00000
    165       4.1970      0.00000
    166       4.2070      0.00000
    167       4.2894      0.00000
    168       4.3674      0.00000
    169       4.9107      0.00000
    170       5.3494      0.00000
    171       5.5831      0.00000
    172       5.7682      0.00000
    173       6.0288      0.00000
    174       6.1438      0.00000
    175       6.1569      0.00000
    176       6.3164      0.00000
    177       6.3359      0.00000
    178       6.4102      0.00000
    179       6.5730      0.00000
    180       6.7099      0.00000
    181       6.9485      0.00000
    182       6.9755      0.00000
    183       7.1226      0.00000
    184       7.1964      0.00000
    185       7.6623      0.00000
    186       7.6808      0.00000
    187       7.8099      0.00000
    188       7.9206      0.00000
    189       7.9334      0.00000
    190       8.0557      0.00000
    191       8.0910      0.00000
    192       8.1269      0.00000
    193       8.2223      0.00000
    194       8.2396      0.00000
    195       8.3936      0.00000
    196       8.5065      0.00000
    197       8.5409      0.00000
    198       8.6673      0.00000
    199       8.8121      0.00000
    200       8.8975      0.00000
    201       8.9009      0.00000
    202       9.0839      0.00000
    203       9.1811      0.00000
    204       9.2039      0.00000
    205       9.2527      0.00000
    206       9.4706      0.00000
    207       9.5546      0.00000
    208       9.6823      0.00000
    209       9.7500      0.00000
    210       9.8040      0.00000
    211       9.8843      0.00000
    212       9.9218      0.00000
    213       9.9899      0.00000
    214      10.0893      0.00000
    215      10.1243      0.00000
    216      10.2173      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9937      2.00000
      3     -21.9659      2.00000
      4     -21.9524      2.00000
      5     -21.8782      2.00000
      6     -21.8762      2.00000
      7     -21.8425      2.00000
      8     -21.8355      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7759      2.00000
     13     -20.0352      2.00000
     14     -20.0333      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.7782      2.00000
     18     -19.7493      2.00000
     19     -19.7000      2.00000
     20     -19.6827      2.00000
     21     -19.6026      2.00000
     22     -19.6016      2.00000
     23     -19.5471      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5010      2.00000
     27     -19.4689      2.00000
     28     -19.4639      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8327      2.00000
     34      -9.8049      2.00000
     35      -9.7551      2.00000
     36      -9.7117      2.00000
     37      -9.6377      2.00000
     38      -9.6262      2.00000
     39      -9.5852      2.00000
     40      -9.5581      2.00000
     41      -9.3842      2.00000
     42      -9.2987      2.00000
     43      -9.2655      2.00000
     44      -9.2200      2.00000
     45      -8.7177      2.00000
     46      -8.7062      2.00000
     47      -8.5843      2.00000
     48      -8.5762      2.00000
     49      -8.4110      2.00000
     50      -8.3595      2.00000
     51      -8.3024      2.00000
     52      -8.2769      2.00000
     53      -8.2103      2.00000
     54      -8.1343      2.00000
     55      -8.1127      2.00000
     56      -7.9868      2.00000
     57      -7.5379      2.00000
     58      -7.5180      2.00000
     59      -7.4928      2.00000
     60      -7.4695      2.00000
     61      -7.3983      2.00000
     62      -7.3756      2.00000
     63      -7.3629      2.00000
     64      -7.3447      2.00000
     65      -7.0973      2.00000
     66      -7.0906      2.00000
     67      -7.0760      2.00000
     68      -7.0472      2.00000
     69      -6.7523      2.00000
     70      -6.6885      2.00000
     71      -6.6775      2.00000
     72      -6.6445      2.00000
     73      -6.5743      2.00000
     74      -6.5541      2.00000
     75      -6.4766      2.00000
     76      -6.4295      2.00000
     77      -6.3227      2.00000
     78      -6.3088      2.00000
     79      -6.2450      2.00000
     80      -6.2017      2.00000
     81      -5.9884      2.00000
     82      -5.9263      2.00000
     83      -5.8110      2.00000
     84      -5.7784      2.00000
     85      -5.6410      2.00000
     86      -5.6083      2.00000
     87      -5.5738      2.00000
     88      -5.5393      2.00000
     89      -5.5033      2.00000
     90      -5.4849      2.00000
     91      -5.4171      2.00000
     92      -5.3654      2.00000
     93      -5.2237      2.00000
     94      -5.1641      2.00000
     95      -5.1189      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7385      2.00000
    101      -4.6966      2.00000
    102      -4.6693      2.00000
    103      -4.6254      2.00000
    104      -4.6129      2.00000
    105      -4.5836      2.00000
    106      -4.5138      2.00000
    107      -4.4628      2.00000
    108      -4.4262      2.00000
    109      -4.2660      2.00000
    110      -4.2483      2.00000
    111      -4.2410      2.00000
    112      -4.2166      2.00000
    113      -4.1153      2.00000
    114      -4.0409      2.00000
    115      -4.0113      2.00000
    116      -3.8817      2.00000
    117      -3.3345      2.00000
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    119      -2.9352      2.00000
    120      -2.8809      2.00000
    121      -2.8043      2.00000
    122      -2.7638      2.00000
    123      -2.6224      2.00000
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    125      -2.4782      2.00000
    126      -2.4230      2.00000
    127      -2.3661      2.00000
    128      -2.3339      2.00000
    129      -2.2977      2.00000
    130      -2.2732      2.00000
    131      -2.2435      2.00000
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    133      -2.1746      2.00000
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    139      -1.9609      2.00000
    140      -1.9286      2.00000
    141      -1.8610      2.00000
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    146      -1.4478      2.00000
    147      -1.3473      2.00000
    148      -1.2882      2.00000
    149      -1.2335      2.00000
    150      -1.1693      2.00000
    151      -1.1339      2.00000
    152      -1.1052      2.00000
    153      -0.9557      2.00081
    154      -0.8918      2.01208
    155      -0.8304      2.05793
    156      -0.7745      2.02639
    157       3.5958      0.00000
    158       3.6410      0.00000
    159       3.7018      0.00000
    160       3.7618      0.00000
    161       3.8258      0.00000
    162       3.8759      0.00000
    163       3.9050      0.00000
    164       3.9480      0.00000
    165       4.1308      0.00000
    166       4.2147      0.00000
    167       4.2621      0.00000
    168       4.3311      0.00000
    169       5.0680      0.00000
    170       5.4355      0.00000
    171       5.5029      0.00000
    172       5.7120      0.00000
    173       5.8468      0.00000
    174       5.9908      0.00000
    175       6.0465      0.00000
    176       6.1658      0.00000
    177       6.3453      0.00000
    178       6.3965      0.00000
    179       6.4602      0.00000
    180       6.6038      0.00000
    181       7.0557      0.00000
    182       7.1058      0.00000
    183       7.2674      0.00000
    184       7.3398      0.00000
    185       7.6638      0.00000
    186       7.7634      0.00000
    187       7.8533      0.00000
    188       7.9513      0.00000
    189       8.0366      0.00000
    190       8.0687      0.00000
    191       8.1393      0.00000
    192       8.2207      0.00000
    193       8.3408      0.00000
    194       8.3690      0.00000
    195       8.4280      0.00000
    196       8.4783      0.00000
    197       8.6129      0.00000
    198       8.6651      0.00000
    199       8.8258      0.00000
    200       8.9430      0.00000
    201       9.0513      0.00000
    202       9.1130      0.00000
    203       9.1674      0.00000
    204       9.2752      0.00000
    205       9.3039      0.00000
    206       9.4110      0.00000
    207       9.5103      0.00000
    208       9.5718      0.00000
    209       9.6618      0.00000
    210       9.7458      0.00000
    211       9.8145      0.00000
    212       9.8990      0.00000
    213       9.9867      0.00000
    214      10.0328      0.00000
    215      10.1085      0.00000
    216      10.1508      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0047      2.00000
      3     -21.9829      2.00000
      4     -21.9603      2.00000
      5     -21.8562      2.00000
      6     -21.8538      2.00000
      7     -21.8360      2.00000
      8     -21.8295      2.00000
      9     -21.8070      2.00000
     10     -21.7998      2.00000
     11     -21.7817      2.00000
     12     -21.7716      2.00000
     13     -20.0388      2.00000
     14     -20.0341      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8038      2.00000
     18     -19.7602      2.00000
     19     -19.7129      2.00000
     20     -19.6909      2.00000
     21     -19.5784      2.00000
     22     -19.5607      2.00000
     23     -19.5501      2.00000
     24     -19.5418      2.00000
     25     -19.5153      2.00000
     26     -19.4890      2.00000
     27     -19.4734      2.00000
     28     -19.4719      2.00000
     29     -14.4674      2.00000
     30     -14.4662      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9198      2.00000
     34      -9.8895      2.00000
     35      -9.8374      2.00000
     36      -9.8087      2.00000
     37      -9.7189      2.00000
     38      -9.6560      2.00000
     39      -9.6416      2.00000
     40      -9.6168      2.00000
     41      -9.2382      2.00000
     42      -9.1811      2.00000
     43      -9.0570      2.00000
     44      -9.0237      2.00000
     45      -8.6121      2.00000
     46      -8.6028      2.00000
     47      -8.5879      2.00000
     48      -8.5779      2.00000
     49      -8.4769      2.00000
     50      -8.4171      2.00000
     51      -8.2998      2.00000
     52      -8.2590      2.00000
     53      -8.2432      2.00000
     54      -8.1899      2.00000
     55      -8.1109      2.00000
     56      -7.9645      2.00000
     57      -7.5907      2.00000
     58      -7.5265      2.00000
     59      -7.4517      2.00000
     60      -7.4183      2.00000
     61      -7.4176      2.00000
     62      -7.3911      2.00000
     63      -7.3867      2.00000
     64      -7.3547      2.00000
     65      -7.1428      2.00000
     66      -7.1293      2.00000
     67      -7.0799      2.00000
     68      -7.0573      2.00000
     69      -6.7838      2.00000
     70      -6.7304      2.00000
     71      -6.6841      2.00000
     72      -6.6361      2.00000
     73      -6.5887      2.00000
     74      -6.5626      2.00000
     75      -6.4219      2.00000
     76      -6.3953      2.00000
     77      -6.3060      2.00000
     78      -6.2464      2.00000
     79      -6.2128      2.00000
     80      -6.1388      2.00000
     81      -5.9828      2.00000
     82      -5.8488      2.00000
     83      -5.8425      2.00000
     84      -5.7268      2.00000
     85      -5.6901      2.00000
     86      -5.6156      2.00000
     87      -5.5823      2.00000
     88      -5.5566      2.00000
     89      -5.5082      2.00000
     90      -5.4914      2.00000
     91      -5.4289      2.00000
     92      -5.4174      2.00000
     93      -5.1948      2.00000
     94      -5.1611      2.00000
     95      -5.1483      2.00000
     96      -5.0744      2.00000
     97      -4.8650      2.00000
     98      -4.8114      2.00000
     99      -4.7858      2.00000
    100      -4.6900      2.00000
    101      -4.6794      2.00000
    102      -4.6265      2.00000
    103      -4.6242      2.00000
    104      -4.5686      2.00000
    105      -4.5652      2.00000
    106      -4.5117      2.00000
    107      -4.4950      2.00000
    108      -4.4376      2.00000
    109      -4.2508      2.00000
    110      -4.2291      2.00000
    111      -4.1596      2.00000
    112      -4.1436      2.00000
    113      -4.1035      2.00000
    114      -4.0448      2.00000
    115      -4.0239      2.00000
    116      -3.9783      2.00000
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    120      -3.1069      2.00000
    121      -2.6445      2.00000
    122      -2.6422      2.00000
    123      -2.5924      2.00000
    124      -2.5397      2.00000
    125      -2.4780      2.00000
    126      -2.4320      2.00000
    127      -2.3999      2.00000
    128      -2.3958      2.00000
    129      -2.3097      2.00000
    130      -2.2704      2.00000
    131      -2.2414      2.00000
    132      -2.2005      2.00000
    133      -2.1936      2.00000
    134      -2.1643      2.00000
    135      -2.1446      2.00000
    136      -2.1198      2.00000
    137      -2.0771      2.00000
    138      -2.0135      2.00000
    139      -1.9753      2.00000
    140      -1.8603      2.00000
    141      -1.8549      2.00000
    142      -1.7256      2.00000
    143      -1.6653      2.00000
    144      -1.6589      2.00000
    145      -1.3641      2.00000
    146      -1.2940      2.00000
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    148      -1.2703      2.00000
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    150      -1.1795      2.00000
    151      -1.0916      2.00000
    152      -1.0399      2.00001
    153      -0.9923      2.00011
    154      -0.9055      2.00733
    155      -0.8504      2.03977
    156      -0.8218      2.06466
    157       3.6027      0.00000
    158       3.6734      0.00000
    159       3.7489      0.00000
    160       3.8153      0.00000
    161       3.8480      0.00000
    162       3.8715      0.00000
    163       3.9511      0.00000
    164       3.9864      0.00000
    165       4.0918      0.00000
    166       4.1528      0.00000
    167       4.2195      0.00000
    168       4.3335      0.00000
    169       4.8234      0.00000
    170       5.2868      0.00000
    171       5.2947      0.00000
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    173       6.0288      0.00000
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    177       6.5863      0.00000
    178       6.6037      0.00000
    179       6.7458      0.00000
    180       6.8537      0.00000
    181       6.9324      0.00000
    182       7.0511      0.00000
    183       7.1392      0.00000
    184       7.2957      0.00000
    185       7.4431      0.00000
    186       7.5843      0.00000
    187       7.6259      0.00000
    188       7.8727      0.00000
    189       7.9652      0.00000
    190       7.9941      0.00000
    191       8.1631      0.00000
    192       8.1967      0.00000
    193       8.3436      0.00000
    194       8.4215      0.00000
    195       8.4650      0.00000
    196       8.5275      0.00000
    197       8.6285      0.00000
    198       8.7012      0.00000
    199       8.7918      0.00000
    200       8.9023      0.00000
    201       9.0005      0.00000
    202       9.1232      0.00000
    203       9.1616      0.00000
    204       9.2238      0.00000
    205       9.2470      0.00000
    206       9.2976      0.00000
    207       9.3224      0.00000
    208       9.5387      0.00000
    209       9.6531      0.00000
    210       9.7175      0.00000
    211       9.9638      0.00000
    212      10.0205      0.00000
    213      10.0668      0.00000
    214      10.0981      0.00000
    215      10.1428      0.00000
    216      10.1591      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9937      2.00000
      3     -21.9659      2.00000
      4     -21.9524      2.00000
      5     -21.8784      2.00000
      6     -21.8760      2.00000
      7     -21.8427      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7854      2.00000
     12     -21.7758      2.00000
     13     -20.0352      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.7782      2.00000
     18     -19.7494      2.00000
     19     -19.6999      2.00000
     20     -19.6827      2.00000
     21     -19.6026      2.00000
     22     -19.6016      2.00000
     23     -19.5472      2.00000
     24     -19.5451      2.00000
     25     -19.5063      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4642      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8333      2.00000
     34      -9.8043      2.00000
     35      -9.7551      2.00000
     36      -9.7118      2.00000
     37      -9.6370      2.00000
     38      -9.6263      2.00000
     39      -9.5852      2.00000
     40      -9.5584      2.00000
     41      -9.3843      2.00000
     42      -9.2984      2.00000
     43      -9.2659      2.00000
     44      -9.2199      2.00000
     45      -8.7178      2.00000
     46      -8.7062      2.00000
     47      -8.5843      2.00000
     48      -8.5759      2.00000
     49      -8.4113      2.00000
     50      -8.3598      2.00000
     51      -8.3023      2.00000
     52      -8.2772      2.00000
     53      -8.2102      2.00000
     54      -8.1346      2.00000
     55      -8.1127      2.00000
     56      -7.9857      2.00000
     57      -7.5384      2.00000
     58      -7.5190      2.00000
     59      -7.4920      2.00000
     60      -7.4692      2.00000
     61      -7.3987      2.00000
     62      -7.3752      2.00000
     63      -7.3631      2.00000
     64      -7.3446      2.00000
     65      -7.0975      2.00000
     66      -7.0906      2.00000
     67      -7.0758      2.00000
     68      -7.0473      2.00000
     69      -6.7523      2.00000
     70      -6.6884      2.00000
     71      -6.6776      2.00000
     72      -6.6441      2.00000
     73      -6.5744      2.00000
     74      -6.5545      2.00000
     75      -6.4765      2.00000
     76      -6.4295      2.00000
     77      -6.3222      2.00000
     78      -6.3090      2.00000
     79      -6.2452      2.00000
     80      -6.2018      2.00000
     81      -5.9884      2.00000
     82      -5.9264      2.00000
     83      -5.8110      2.00000
     84      -5.7784      2.00000
     85      -5.6409      2.00000
     86      -5.6083      2.00000
     87      -5.5738      2.00000
     88      -5.5395      2.00000
     89      -5.5033      2.00000
     90      -5.4848      2.00000
     91      -5.4171      2.00000
     92      -5.3655      2.00000
     93      -5.2236      2.00000
     94      -5.1641      2.00000
     95      -5.1189      2.00000
     96      -5.1046      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7762      2.00000
    100      -4.7384      2.00000
    101      -4.6968      2.00000
    102      -4.6693      2.00000
    103      -4.6253      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4627      2.00000
    108      -4.4262      2.00000
    109      -4.2661      2.00000
    110      -4.2483      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1151      2.00000
    114      -4.0409      2.00000
    115      -4.0114      2.00000
    116      -3.8819      2.00000
    117      -3.3345      2.00000
    118      -3.1310      2.00000
    119      -2.9353      2.00000
    120      -2.8809      2.00000
    121      -2.8044      2.00000
    122      -2.7641      2.00000
    123      -2.6222      2.00000
    124      -2.5357      2.00000
    125      -2.4782      2.00000
    126      -2.4231      2.00000
    127      -2.3659      2.00000
    128      -2.3339      2.00000
    129      -2.2975      2.00000
    130      -2.2732      2.00000
    131      -2.2433      2.00000
    132      -2.2124      2.00000
    133      -2.1748      2.00000
    134      -2.1129      2.00000
    135      -2.0783      2.00000
    136      -2.0484      2.00000
    137      -2.0133      2.00000
    138      -1.9909      2.00000
    139      -1.9608      2.00000
    140      -1.9286      2.00000
    141      -1.8612      2.00000
    142      -1.8001      2.00000
    143      -1.7550      2.00000
    144      -1.7386      2.00000
    145      -1.4824      2.00000
    146      -1.4482      2.00000
    147      -1.3476      2.00000
    148      -1.2882      2.00000
    149      -1.2333      2.00000
    150      -1.1692      2.00000
    151      -1.1338      2.00000
    152      -1.1051      2.00000
    153      -0.9556      2.00081
    154      -0.8920      2.01200
    155      -0.8302      2.05811
    156      -0.7746      2.02689
    157       3.5959      0.00000
    158       3.6409      0.00000
    159       3.7019      0.00000
    160       3.7618      0.00000
    161       3.8261      0.00000
    162       3.8755      0.00000
    163       3.9052      0.00000
    164       3.9479      0.00000
    165       4.1306      0.00000
    166       4.2147      0.00000
    167       4.2623      0.00000
    168       4.3310      0.00000
    169       5.0680      0.00000
    170       5.4353      0.00000
    171       5.5034      0.00000
    172       5.7111      0.00000
    173       5.8470      0.00000
    174       5.9910      0.00000
    175       6.0469      0.00000
    176       6.1657      0.00000
    177       6.3450      0.00000
    178       6.3965      0.00000
    179       6.4607      0.00000
    180       6.6036      0.00000
    181       7.0559      0.00000
    182       7.1060      0.00000
    183       7.2671      0.00000
    184       7.3399      0.00000
    185       7.6636      0.00000
    186       7.7632      0.00000
    187       7.8534      0.00000
    188       7.9507      0.00000
    189       8.0364      0.00000
    190       8.0690      0.00000
    191       8.1397      0.00000
    192       8.2211      0.00000
    193       8.3400      0.00000
    194       8.3682      0.00000
    195       8.4283      0.00000
    196       8.4791      0.00000
    197       8.6130      0.00000
    198       8.6649      0.00000
    199       8.8264      0.00000
    200       8.9433      0.00000
    201       9.0502      0.00000
    202       9.1138      0.00000
    203       9.1671      0.00000
    204       9.2750      0.00000
    205       9.3039      0.00000
    206       9.4115      0.00000
    207       9.5103      0.00000
    208       9.5718      0.00000
    209       9.6618      0.00000
    210       9.7456      0.00000
    211       9.8141      0.00000
    212       9.8995      0.00000
    213       9.9864      0.00000
    214      10.0332      0.00000
    215      10.1077      0.00000
    216      10.1507      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0388      2.00000
      2     -22.0117      2.00000
      3     -21.9326      2.00000
      4     -21.9311      2.00000
      5     -21.9005      2.00000
      6     -21.8938      2.00000
      7     -21.8297      2.00000
      8     -21.8237      2.00000
      9     -21.8068      2.00000
     10     -21.7993      2.00000
     11     -21.7890      2.00000
     12     -21.7741      2.00000
     13     -20.0365      2.00000
     14     -20.0327      2.00000
     15     -20.0319      2.00000
     16     -20.0317      2.00000
     17     -19.8131      2.00000
     18     -19.7782      2.00000
     19     -19.6554      2.00000
     20     -19.6464      2.00000
     21     -19.6375      2.00000
     22     -19.6329      2.00000
     23     -19.5342      2.00000
     24     -19.5311      2.00000
     25     -19.4987      2.00000
     26     -19.4783      2.00000
     27     -19.4733      2.00000
     28     -19.4712      2.00000
     29     -14.4670      2.00000
     30     -14.4665      2.00000
     31     -14.4631      2.00000
     32     -14.4626      2.00000
     33      -9.8443      2.00000
     34      -9.7925      2.00000
     35      -9.7709      2.00000
     36      -9.7051      2.00000
     37      -9.6738      2.00000
     38      -9.6378      2.00000
     39      -9.5727      2.00000
     40      -9.5257      2.00000
     41      -9.4216      2.00000
     42      -9.2914      2.00000
     43      -9.2446      2.00000
     44      -9.2042      2.00000
     45      -8.7071      2.00000
     46      -8.6967      2.00000
     47      -8.5778      2.00000
     48      -8.5745      2.00000
     49      -8.4444      2.00000
     50      -8.4290      2.00000
     51      -8.2641      2.00000
     52      -8.2582      2.00000
     53      -8.2115      2.00000
     54      -8.1834      2.00000
     55      -8.0535      2.00000
     56      -7.9373      2.00000
     57      -7.5538      2.00000
     58      -7.5179      2.00000
     59      -7.4884      2.00000
     60      -7.4615      2.00000
     61      -7.4228      2.00000
     62      -7.3786      2.00000
     63      -7.3588      2.00000
     64      -7.3421      2.00000
     65      -7.1016      2.00000
     66      -7.0995      2.00000
     67      -7.0727      2.00000
     68      -7.0374      2.00000
     69      -6.7312      2.00000
     70      -6.6750      2.00000
     71      -6.6705      2.00000
     72      -6.6218      2.00000
     73      -6.5951      2.00000
     74      -6.5836      2.00000
     75      -6.4889      2.00000
     76      -6.4866      2.00000
     77      -6.3046      2.00000
     78      -6.3007      2.00000
     79      -6.2251      2.00000
     80      -6.2184      2.00000
     81      -6.0019      2.00000
     82      -5.9203      2.00000
     83      -5.7780      2.00000
     84      -5.7513      2.00000
     85      -5.6537      2.00000
     86      -5.5924      2.00000
     87      -5.5793      2.00000
     88      -5.5471      2.00000
     89      -5.5110      2.00000
     90      -5.4608      2.00000
     91      -5.4115      2.00000
     92      -5.3729      2.00000
     93      -5.2123      2.00000
     94      -5.1964      2.00000
     95      -5.0997      2.00000
     96      -5.0973      2.00000
     97      -4.8521      2.00000
     98      -4.8306      2.00000
     99      -4.7711      2.00000
    100      -4.7234      2.00000
    101      -4.6762      2.00000
    102      -4.6628      2.00000
    103      -4.6124      2.00000
    104      -4.5615      2.00000
    105      -4.5481      2.00000
    106      -4.5125      2.00000
    107      -4.4853      2.00000
    108      -4.4492      2.00000
    109      -4.2618      2.00000
    110      -4.2408      2.00000
    111      -4.2062      2.00000
    112      -4.2028      2.00000
    113      -4.1598      2.00000
    114      -4.0605      2.00000
    115      -4.0584      2.00000
    116      -4.0023      2.00000
    117      -3.4909      2.00000
    118      -3.2127      2.00000
    119      -3.0641      2.00000
    120      -2.9919      2.00000
    121      -2.6186      2.00000
    122      -2.6124      2.00000
    123      -2.5435      2.00000
    124      -2.5339      2.00000
    125      -2.4467      2.00000
    126      -2.4230      2.00000
    127      -2.4094      2.00000
    128      -2.3028      2.00000
    129      -2.3019      2.00000
    130      -2.2635      2.00000
    131      -2.2495      2.00000
    132      -2.1941      2.00000
    133      -2.1836      2.00000
    134      -2.1644      2.00000
    135      -2.1171      2.00000
    136      -2.1050      2.00000
    137      -2.0174      2.00000
    138      -2.0168      2.00000
    139      -1.9461      2.00000
    140      -1.9211      2.00000
    141      -1.8354      2.00000
    142      -1.8174      2.00000
    143      -1.7745      2.00000
    144      -1.7217      2.00000
    145      -1.4764      2.00000
    146      -1.4473      2.00000
    147      -1.2748      2.00000
    148      -1.2674      2.00000
    149      -1.1784      2.00000
    150      -1.1452      2.00000
    151      -1.0647      2.00000
    152      -1.0282      2.00001
    153      -1.0067      2.00005
    154      -0.8852      2.01510
    155      -0.8638      2.02852
    156      -0.8229      2.06389
    157       3.5489      0.00000
    158       3.5735      0.00000
    159       3.7213      0.00000
    160       3.7604      0.00000
    161       3.8020      0.00000
    162       3.8603      0.00000
    163       3.9232      0.00000
    164       3.9594      0.00000
    165       4.1969      0.00000
    166       4.2070      0.00000
    167       4.2896      0.00000
    168       4.3673      0.00000
    169       4.9107      0.00000
    170       5.3495      0.00000
    171       5.5834      0.00000
    172       5.7680      0.00000
    173       6.0282      0.00000
    174       6.1438      0.00000
    175       6.1568      0.00000
    176       6.3171      0.00000
    177       6.3361      0.00000
    178       6.4099      0.00000
    179       6.5728      0.00000
    180       6.7097      0.00000
    181       6.9485      0.00000
    182       6.9759      0.00000
    183       7.1224      0.00000
    184       7.1964      0.00000
    185       7.6624      0.00000
    186       7.6806      0.00000
    187       7.8115      0.00000
    188       7.9200      0.00000
    189       7.9323      0.00000
    190       8.0565      0.00000
    191       8.0914      0.00000
    192       8.1268      0.00000
    193       8.2223      0.00000
    194       8.2390      0.00000
    195       8.3938      0.00000
    196       8.5059      0.00000
    197       8.5411      0.00000
    198       8.6661      0.00000
    199       8.8126      0.00000
    200       8.8986      0.00000
    201       8.9004      0.00000
    202       9.0839      0.00000
    203       9.1811      0.00000
    204       9.2035      0.00000
    205       9.2532      0.00000
    206       9.4716      0.00000
    207       9.5545      0.00000
    208       9.6813      0.00000
    209       9.7504      0.00000
    210       9.8041      0.00000
    211       9.8839      0.00000
    212       9.9215      0.00000
    213       9.9905      0.00000
    214      10.0892      0.00000
    215      10.1244      0.00000
    216      10.2161      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9937      2.00000
      3     -21.9659      2.00000
      4     -21.9524      2.00000
      5     -21.8781      2.00000
      6     -21.8762      2.00000
      7     -21.8427      2.00000
      8     -21.8355      2.00000
      9     -21.8123      2.00000
     10     -21.8013      2.00000
     11     -21.7853      2.00000
     12     -21.7759      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0316      2.00000
     17     -19.7782      2.00000
     18     -19.7494      2.00000
     19     -19.6999      2.00000
     20     -19.6828      2.00000
     21     -19.6027      2.00000
     22     -19.6015      2.00000
     23     -19.5473      2.00000
     24     -19.5450      2.00000
     25     -19.5062      2.00000
     26     -19.5009      2.00000
     27     -19.4687      2.00000
     28     -19.4642      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8348      2.00000
     34      -9.8033      2.00000
     35      -9.7515      2.00000
     36      -9.7152      2.00000
     37      -9.6372      2.00000
     38      -9.6264      2.00000
     39      -9.5847      2.00000
     40      -9.5586      2.00000
     41      -9.3845      2.00000
     42      -9.2979      2.00000
     43      -9.2656      2.00000
     44      -9.2204      2.00000
     45      -8.7177      2.00000
     46      -8.7062      2.00000
     47      -8.5845      2.00000
     48      -8.5758      2.00000
     49      -8.4111      2.00000
     50      -8.3598      2.00000
     51      -8.3023      2.00000
     52      -8.2770      2.00000
     53      -8.2106      2.00000
     54      -8.1344      2.00000
     55      -8.1126      2.00000
     56      -7.9858      2.00000
     57      -7.5385      2.00000
     58      -7.5192      2.00000
     59      -7.4921      2.00000
     60      -7.4690      2.00000
     61      -7.3986      2.00000
     62      -7.3756      2.00000
     63      -7.3627      2.00000
     64      -7.3447      2.00000
     65      -7.0975      2.00000
     66      -7.0906      2.00000
     67      -7.0757      2.00000
     68      -7.0473      2.00000
     69      -6.7521      2.00000
     70      -6.6884      2.00000
     71      -6.6777      2.00000
     72      -6.6446      2.00000
     73      -6.5739      2.00000
     74      -6.5544      2.00000
     75      -6.4767      2.00000
     76      -6.4295      2.00000
     77      -6.3222      2.00000
     78      -6.3090      2.00000
     79      -6.2453      2.00000
     80      -6.2016      2.00000
     81      -5.9884      2.00000
     82      -5.9264      2.00000
     83      -5.8109      2.00000
     84      -5.7785      2.00000
     85      -5.6409      2.00000
     86      -5.6083      2.00000
     87      -5.5738      2.00000
     88      -5.5394      2.00000
     89      -5.5033      2.00000
     90      -5.4850      2.00000
     91      -5.4169      2.00000
     92      -5.3654      2.00000
     93      -5.2237      2.00000
     94      -5.1641      2.00000
     95      -5.1189      2.00000
     96      -5.1046      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7761      2.00000
    100      -4.7384      2.00000
    101      -4.6966      2.00000
    102      -4.6695      2.00000
    103      -4.6253      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4627      2.00000
    108      -4.4262      2.00000
    109      -4.2661      2.00000
    110      -4.2484      2.00000
    111      -4.2410      2.00000
    112      -4.2166      2.00000
    113      -4.1151      2.00000
    114      -4.0411      2.00000
    115      -4.0112      2.00000
    116      -3.8819      2.00000
    117      -3.3345      2.00000
    118      -3.1309      2.00000
    119      -2.9353      2.00000
    120      -2.8809      2.00000
    121      -2.8044      2.00000
    122      -2.7642      2.00000
    123      -2.6224      2.00000
    124      -2.5356      2.00000
    125      -2.4784      2.00000
    126      -2.4232      2.00000
    127      -2.3660      2.00000
    128      -2.3334      2.00000
    129      -2.2975      2.00000
    130      -2.2735      2.00000
    131      -2.2434      2.00000
    132      -2.2124      2.00000
    133      -2.1744      2.00000
    134      -2.1131      2.00000
    135      -2.0783      2.00000
    136      -2.0485      2.00000
    137      -2.0133      2.00000
    138      -1.9909      2.00000
    139      -1.9610      2.00000
    140      -1.9280      2.00000
    141      -1.8614      2.00000
    142      -1.8003      2.00000
    143      -1.7548      2.00000
    144      -1.7388      2.00000
    145      -1.4826      2.00000
    146      -1.4479      2.00000
    147      -1.3478      2.00000
    148      -1.2880      2.00000
    149      -1.2336      2.00000
    150      -1.1688      2.00000
    151      -1.1341      2.00000
    152      -1.1051      2.00000
    153      -0.9554      2.00082
    154      -0.8919      2.01203
    155      -0.8303      2.05801
    156      -0.7746      2.02693
    157       3.5958      0.00000
    158       3.6409      0.00000
    159       3.7018      0.00000
    160       3.7619      0.00000
    161       3.8262      0.00000
    162       3.8757      0.00000
    163       3.9050      0.00000
    164       3.9478      0.00000
    165       4.1307      0.00000
    166       4.2149      0.00000
    167       4.2622      0.00000
    168       4.3309      0.00000
    169       5.0680      0.00000
    170       5.4352      0.00000
    171       5.5032      0.00000
    172       5.7119      0.00000
    173       5.8471      0.00000
    174       5.9905      0.00000
    175       6.0465      0.00000
    176       6.1657      0.00000
    177       6.3456      0.00000
    178       6.3960      0.00000
    179       6.4609      0.00000
    180       6.6034      0.00000
    181       7.0556      0.00000
    182       7.1059      0.00000
    183       7.2680      0.00000
    184       7.3397      0.00000
    185       7.6648      0.00000
    186       7.7628      0.00000
    187       7.8526      0.00000
    188       7.9511      0.00000
    189       8.0351      0.00000
    190       8.0692      0.00000
    191       8.1393      0.00000
    192       8.2208      0.00000
    193       8.3412      0.00000
    194       8.3689      0.00000
    195       8.4284      0.00000
    196       8.4785      0.00000
    197       8.6129      0.00000
    198       8.6644      0.00000
    199       8.8266      0.00000
    200       8.9429      0.00000
    201       9.0505      0.00000
    202       9.1140      0.00000
    203       9.1672      0.00000
    204       9.2750      0.00000
    205       9.3030      0.00000
    206       9.4125      0.00000
    207       9.5101      0.00000
    208       9.5719      0.00000
    209       9.6616      0.00000
    210       9.7461      0.00000
    211       9.8146      0.00000
    212       9.8994      0.00000
    213       9.9861      0.00000
    214      10.0332      0.00000
    215      10.1085      0.00000
    216      10.1506      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9937      2.00000
      3     -21.9659      2.00000
      4     -21.9524      2.00000
      5     -21.8782      2.00000
      6     -21.8761      2.00000
      7     -21.8427      2.00000
      8     -21.8354      2.00000
      9     -21.8121      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7759      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0316      2.00000
     17     -19.7782      2.00000
     18     -19.7494      2.00000
     19     -19.7000      2.00000
     20     -19.6827      2.00000
     21     -19.6027      2.00000
     22     -19.6015      2.00000
     23     -19.5473      2.00000
     24     -19.5449      2.00000
     25     -19.5061      2.00000
     26     -19.5010      2.00000
     27     -19.4689      2.00000
     28     -19.4639      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8347      2.00000
     34      -9.8028      2.00000
     35      -9.7528      2.00000
     36      -9.7143      2.00000
     37      -9.6378      2.00000
     38      -9.6264      2.00000
     39      -9.5846      2.00000
     40      -9.5584      2.00000
     41      -9.3841      2.00000
     42      -9.2986      2.00000
     43      -9.2651      2.00000
     44      -9.2204      2.00000
     45      -8.7179      2.00000
     46      -8.7062      2.00000
     47      -8.5841      2.00000
     48      -8.5762      2.00000
     49      -8.4106      2.00000
     50      -8.3599      2.00000
     51      -8.3025      2.00000
     52      -8.2770      2.00000
     53      -8.2102      2.00000
     54      -8.1338      2.00000
     55      -8.1132      2.00000
     56      -7.9867      2.00000
     57      -7.5378      2.00000
     58      -7.5187      2.00000
     59      -7.4927      2.00000
     60      -7.4689      2.00000
     61      -7.3982      2.00000
     62      -7.3756      2.00000
     63      -7.3633      2.00000
     64      -7.3444      2.00000
     65      -7.0976      2.00000
     66      -7.0905      2.00000
     67      -7.0757      2.00000
     68      -7.0474      2.00000
     69      -6.7524      2.00000
     70      -6.6885      2.00000
     71      -6.6777      2.00000
     72      -6.6444      2.00000
     73      -6.5739      2.00000
     74      -6.5543      2.00000
     75      -6.4767      2.00000
     76      -6.4295      2.00000
     77      -6.3224      2.00000
     78      -6.3089      2.00000
     79      -6.2449      2.00000
     80      -6.2018      2.00000
     81      -5.9884      2.00000
     82      -5.9264      2.00000
     83      -5.8110      2.00000
     84      -5.7785      2.00000
     85      -5.6410      2.00000
     86      -5.6083      2.00000
     87      -5.5736      2.00000
     88      -5.5394      2.00000
     89      -5.5034      2.00000
     90      -5.4848      2.00000
     91      -5.4170      2.00000
     92      -5.3655      2.00000
     93      -5.2236      2.00000
     94      -5.1641      2.00000
     95      -5.1189      2.00000
     96      -5.1046      2.00000
     97      -4.8882      2.00000
     98      -4.8299      2.00000
     99      -4.7762      2.00000
    100      -4.7385      2.00000
    101      -4.6968      2.00000
    102      -4.6692      2.00000
    103      -4.6254      2.00000
    104      -4.6129      2.00000
    105      -4.5836      2.00000
    106      -4.5138      2.00000
    107      -4.4628      2.00000
    108      -4.4262      2.00000
    109      -4.2661      2.00000
    110      -4.2483      2.00000
    111      -4.2409      2.00000
    112      -4.2167      2.00000
    113      -4.1154      2.00000
    114      -4.0408      2.00000
    115      -4.0113      2.00000
    116      -3.8817      2.00000
    117      -3.3345      2.00000
    118      -3.1310      2.00000
    119      -2.9353      2.00000
    120      -2.8808      2.00000
    121      -2.8041      2.00000
    122      -2.7642      2.00000
    123      -2.6223      2.00000
    124      -2.5358      2.00000
    125      -2.4784      2.00000
    126      -2.4230      2.00000
    127      -2.3660      2.00000
    128      -2.3338      2.00000
    129      -2.2978      2.00000
    130      -2.2731      2.00000
    131      -2.2434      2.00000
    132      -2.2124      2.00000
    133      -2.1747      2.00000
    134      -2.1129      2.00000
    135      -2.0783      2.00000
    136      -2.0489      2.00000
    137      -2.0133      2.00000
    138      -1.9910      2.00000
    139      -1.9611      2.00000
    140      -1.9283      2.00000
    141      -1.8613      2.00000
    142      -1.8002      2.00000
    143      -1.7543      2.00000
    144      -1.7387      2.00000
    145      -1.4823      2.00000
    146      -1.4482      2.00000
    147      -1.3471      2.00000
    148      -1.2881      2.00000
    149      -1.2335      2.00000
    150      -1.1691      2.00000
    151      -1.1342      2.00000
    152      -1.1053      2.00000
    153      -0.9556      2.00081
    154      -0.8918      2.01207
    155      -0.8304      2.05791
    156      -0.7744      2.02635
    157       3.5958      0.00000
    158       3.6410      0.00000
    159       3.7019      0.00000
    160       3.7619      0.00000
    161       3.8257      0.00000
    162       3.8757      0.00000
    163       3.9052      0.00000
    164       3.9479      0.00000
    165       4.1306      0.00000
    166       4.2148      0.00000
    167       4.2625      0.00000
    168       4.3308      0.00000
    169       5.0679      0.00000
    170       5.4355      0.00000
    171       5.5032      0.00000
    172       5.7122      0.00000
    173       5.8470      0.00000
    174       5.9906      0.00000
    175       6.0460      0.00000
    176       6.1649      0.00000
    177       6.3454      0.00000
    178       6.3967      0.00000
    179       6.4610      0.00000
    180       6.6032      0.00000
    181       7.0560      0.00000
    182       7.1057      0.00000
    183       7.2677      0.00000
    184       7.3398      0.00000
    185       7.6649      0.00000
    186       7.7630      0.00000
    187       7.8530      0.00000
    188       7.9512      0.00000
    189       8.0365      0.00000
    190       8.0680      0.00000
    191       8.1404      0.00000
    192       8.2195      0.00000
    193       8.3408      0.00000
    194       8.3692      0.00000
    195       8.4284      0.00000
    196       8.4789      0.00000
    197       8.6110      0.00000
    198       8.6652      0.00000
    199       8.8266      0.00000
    200       8.9430      0.00000
    201       9.0512      0.00000
    202       9.1137      0.00000
    203       9.1675      0.00000
    204       9.2751      0.00000
    205       9.3024      0.00000
    206       9.4121      0.00000
    207       9.5097      0.00000
    208       9.5720      0.00000
    209       9.6613      0.00000
    210       9.7460      0.00000
    211       9.8146      0.00000
    212       9.8992      0.00000
    213       9.9865      0.00000
    214      10.0335      0.00000
    215      10.1084      0.00000
    216      10.1511      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.512  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.908
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.561   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.706   0.000   2.579
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.626   0.044   0.000   0.669
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.940 131.262  39.663 249.865

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.52: real time    7.52
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.00579 -2964.96108 -3819.39592     0.15351    -0.08009     0.09315
  Hartree  3196.35856  3661.09124  3274.93198     0.11052    -0.03411    -0.01588
  E(xc)   -1437.39160 -1434.99079 -1436.86864     0.00024    -0.00075     0.00007
  Local   -3194.78041 -4500.22108 -3309.05891    -0.28617     0.12234    -0.02611
  n-local  -948.35259  -979.40156  -965.23113    -0.00507    -0.00215     0.00041
  augment   313.69562   319.29935   317.86008     0.00191     0.00004    -0.00102
  Kinetic  5261.18201  5254.14191  5293.28294     0.01284     0.05478    -0.03923
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89955     0.15173     0.71414    -0.01223     0.06006     0.01139
  in kB       1.88608     0.31812     1.49732    -0.02565     0.12592     0.02388
  external pressure =        1.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.909E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.639E-03 0.607E-03 -.421E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.438E-03 -.223E-03 0.230E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.513E-03 0.105E-02 -.486E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.344E-04 0.213E-03 0.606E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.222E-03 0.113E-02 -.437E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.153E-03 0.162E-03 0.353E-03
   0.834E+02 0.987E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.425E-03 -.447E-04 -.433E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.115E-03 -.220E-03 0.566E-03
   -.758E+02 -.890E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.363E+02 0.121E+02 0.195E+02   -.231E-02 0.198E-03 -.439E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.260E-03 0.503E-03 0.736E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.768E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.398E-03 -.730E-03 -.762E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.116E-03 -.424E-04 0.764E-03
   -.641E+02 -.752E+02 0.127E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.137E-02 -.462E-04 -.294E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.259E-03 0.104E-03 0.852E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.402E-03 0.107E-03 -.474E-03
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.303E-03 0.940E-04 0.669E-03
   -.820E+02 -.160E+03 -.484E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.362E-05 -.444E-03 0.256E-03
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.496E-04 0.678E-04 0.810E-05
   -.820E+02 0.160E+03 -.481E+01   0.913E+02 -.183E+03 -.287E+02   -.932E+01 0.228E+02 0.335E+02   -.670E-03 -.180E-03 0.662E-03
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.224E-03 -.949E-04 -.111E-03
   0.995E+01 -.161E+03 0.413E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.339E+02   -.201E-04 -.549E-03 0.911E-03
   -.996E+01 0.161E+03 0.414E+01   0.198E+02 -.185E+03 0.297E+02   -.984E+01 0.245E+02 -.338E+02   -.474E-03 -.274E-03 -.925E-03
   0.995E+01 0.161E+03 0.414E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   -.351E-04 0.254E-03 0.924E-03
   -.996E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   0.150E-03 0.537E-03 -.101E-02
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.494E+01 0.395E+01   -.508E-04 0.248E-03 -.543E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.473E-04 -.210E-03 0.362E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.324E-04 0.313E-03 -.326E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.164E-03 0.113E-03 0.583E-03
   0.426E+02 0.386E+02 -.924E+02   -.457E+02 -.421E+02 0.988E+02   0.300E+01 0.341E+01 -.635E+01   0.782E-03 -.109E-02 -.332E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.124E-03 0.140E-03 0.286E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.237E-03 -.158E-03 -.111E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.106E-04 0.701E-04 0.314E-03
   -.271E+02 0.110E+03 -.468E+01   0.274E+02 -.118E+03 0.454E+01   -.289E+00 0.777E+01 0.151E+00   -.476E-04 -.302E-03 0.263E-03
   0.271E+02 -.110E+03 -.467E+01   -.274E+02 0.118E+03 0.452E+01   0.289E+00 -.777E+01 0.151E+00   -.175E-03 -.918E-05 -.230E-03
   -.271E+02 -.110E+03 -.467E+01   0.274E+02 0.118E+03 0.452E+01   -.289E+00 -.777E+01 0.152E+00   -.128E-03 0.355E-03 0.395E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   0.178E-03 0.980E-04 -.285E-03
   -.327E+02 0.361E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.128E-04 0.819E-04 -.195E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.157E-04 -.238E-04 0.124E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.943E-05 -.439E-04 -.501E-04
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.493E-04 -.283E-04 0.153E-03
   0.202E+02 0.208E+02 -.455E+02   -.224E+02 -.232E+02 0.500E+02   0.219E+01 0.249E+01 -.461E+01   0.332E-05 -.532E-03 -.219E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.918E-05 0.227E-04 0.556E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.299E-04 -.690E-04 -.715E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.170E-04 -.408E-05 0.839E-04
   -.709E+01 0.548E+02 -.745E+00   0.740E+01 -.604E+02 0.647E+00   -.312E+00 0.569E+01 0.946E-01   -.257E-04 -.497E-05 0.945E-04
   0.709E+01 -.548E+02 -.743E+00   -.740E+01 0.604E+02 0.645E+00   0.312E+00 -.569E+01 0.946E-01   -.749E-04 -.119E-04 -.825E-04
   -.709E+01 -.548E+02 -.743E+00   0.740E+01 0.604E+02 0.645E+00   -.312E+00 -.569E+01 0.946E-01   -.193E-04 0.117E-03 0.119E-03
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.647E+00   0.312E+00 0.569E+01 0.946E-01   0.499E-04 0.445E-04 -.147E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.297E-04 -.243E-03 0.133E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.286E-04 0.115E-04 -.129E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.643E-04 -.400E-04 0.674E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.507E-04 0.291E-04 -.309E-04
   0.361E+01 0.244E+02 0.305E+02   -.288E+01 -.290E+02 -.352E+02   -.728E+00 0.464E+01 0.479E+01   0.559E-04 0.399E-04 -.251E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.157E-04 -.130E-04 -.245E-04
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.223E-04 0.828E-04 0.219E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.689E-04 -.348E-04 -.343E-04
   -.389E+02 0.802E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.294E-04 -.582E-04 0.589E-04
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.559E-04 -.616E-04 -.166E-03
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.956E-05 0.455E-04 0.131E-03
   0.389E+02 0.802E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.872E-04 -.403E-04 -.219E-05
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.192E-04 -.129E-03 0.938E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.695E-04 0.121E-04 -.741E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.483E-04 -.210E-04 0.203E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.474E-04 0.929E-04 -.627E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.220E-04 -.722E-05 0.957E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.158E-03 -.988E-04 -.140E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.243E-04 0.106E-03 0.166E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.113E-03 -.384E-04 -.563E-04
   -.511E+02 0.350E+00 0.463E+02   0.560E+02 0.111E+00 -.493E+02   -.495E+01 -.467E+00 0.294E+01   0.191E-03 -.368E-03 0.818E-04
   0.511E+02 -.347E+00 0.463E+02   -.561E+02 -.113E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.266E-03 -.132E-03 -.292E-03
   -.511E+02 -.345E+00 0.464E+02   0.560E+02 -.116E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   0.201E-03 0.208E-03 0.425E-03
   0.511E+02 0.349E+00 0.463E+02   -.561E+02 0.112E+00 -.493E+02   0.494E+01 -.466E+00 0.294E+01   -.453E-03 0.821E-04 -.503E-03
   0.140E+03 0.201E+02 0.403E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.103E-03 -.260E-03 0.329E-03
   -.140E+03 -.201E+02 0.405E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.383E-03 -.106E-03 -.295E-03
   0.140E+03 -.201E+02 0.405E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.361E-03 0.361E-03 0.807E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.239E-03 0.140E-03 -.286E-03
   -.311E+02 0.557E+01 -.110E+01   0.304E+02 -.571E+01 0.974E+00   0.639E+00 0.144E+00 0.118E+00   -.150E-02 -.664E-03 -.824E-03
   0.310E+02 -.555E+01 -.111E+01   -.304E+02 0.569E+01 0.992E+00   -.642E+00 -.145E+00 0.116E+00   -.178E-03 -.155E-03 0.139E-02
   -.311E+02 -.552E+01 -.112E+01   0.304E+02 0.565E+01 0.101E+01   0.644E+00 -.142E+00 0.112E+00   -.191E-03 0.157E-02 -.184E-02
   0.310E+02 0.555E+01 -.111E+01   -.304E+02 -.569E+01 0.989E+00   -.642E+00 0.146E+00 0.117E+00   0.294E-03 0.508E-03 0.190E-02
 -----------------------------------------------------------------------------------------------
   0.222E-01 -.183E-01 -.870E+02   -.316E-12 -.274E-12 -.217E-12   -.203E-01 0.163E-01 0.869E+02   -.263E-02 0.211E-02 -.254E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.007567      0.000107      0.002688
      5.85174      4.41008      7.77832         0.008362     -0.000896      0.003077
      7.23227      0.58482      2.05292        -0.008357     -0.000386      0.002639
      1.49040      7.06570      7.77832         0.008395      0.000834      0.002376
      1.17849      1.78907      2.03720        -0.001242      0.006829      0.001861
      7.54419      5.86146      7.76259         0.001985     -0.006452      0.002821
      5.53982      2.03619      2.03720        -0.002253     -0.006281      0.003086
      3.18285      5.61433      7.76259         0.002350      0.006452      0.001938
      3.88750      5.58035      0.47905         0.007954      0.010403     -0.005881
      4.83517      2.07017      6.20445         0.001218     -0.001229     -0.001056
      8.24884      5.89543      0.47905        -0.001333     -0.001176     -0.000910
      0.47384      1.75509      6.20445         0.001791      0.001291     -0.001764
      2.19921      7.04183      0.44383         0.005074     -0.009226      0.020374
      6.52346      0.60869      6.16923        -0.003053      0.000245     -0.000810
      6.56055      4.43396      0.44383         0.002877      0.000083     -0.000394
      2.16213      3.21657      6.16923        -0.002936     -0.000137     -0.001501
      4.95944      4.93485      3.06032         0.001929     -0.004550     -0.005757
      3.76324      2.71567      8.78572        -0.002018      0.004398     -0.006402
      0.59810      6.54093      3.06032         0.001142      0.005478     -0.005084
      8.12457      1.10959      8.78572        -0.001926     -0.004432     -0.005917
      4.40000      4.87738      5.22096        -0.000046     -0.006239      0.002136
      4.32268      2.77314     10.94636         0.000078      0.006168      0.002631
      0.03866      6.59841      5.22096        -0.000245      0.005928      0.004107
      8.68401      1.05212     10.94636         0.000340     -0.006197      0.001935
      2.37244      2.12406      1.73943         0.013139     -0.017657     -0.014012
      6.35023      5.52646      7.46483        -0.014510      0.016430     -0.013855
      6.73378      1.70120      1.73943         0.014688      0.016156     -0.013740
      1.98889      5.94933      7.46483        -0.014789     -0.016380     -0.014253
      2.81168      6.04831      0.95156        -0.039443     -0.074490      0.068559
      5.91099      1.60222      6.67695         0.005475      0.007488      0.013132
      7.17302      5.42748      0.95156        -0.005161      0.007350      0.013021
      1.54966      2.22304      6.67695         0.005337     -0.007623      0.013328
      4.70718      4.30298      4.13649        -0.000753      0.014544      0.005417
      4.01549      3.34754      9.86189         0.000842     -0.014610      0.005371
      0.34584      7.17281      4.13649        -0.000632     -0.014999      0.003628
      8.37683      0.47772      9.86189         0.000675      0.014468      0.004957
      2.98832      1.39735      1.17067        -0.000882      0.002390      0.001157
      5.73435      6.25318      6.89606         0.001007     -0.002185      0.001079
      7.34966      2.42791      1.17067        -0.000988     -0.002144      0.001063
      1.37301      5.22261      6.89606         0.000994      0.002223      0.001043
      2.37727      5.56455      1.85315         0.021453      0.069543     -0.074998
      6.34540      2.07847      7.57855        -0.000299     -0.001131     -0.000509
      6.73861      5.90374      1.85315         0.000328     -0.001131     -0.000506
      1.98406      1.74679      7.57855        -0.000270      0.001129     -0.000529
      4.76269      3.19589      4.11436        -0.000182      0.000922     -0.001206
      3.95998      4.45464      9.83976         0.000235     -0.000858     -0.001242
      0.40136      0.62937      4.11436        -0.000170     -0.000893     -0.001135
      8.32132      7.02115      9.83976         0.000175      0.000919     -0.001228
      0.71609      4.85159      3.46300        -0.000848      0.003182      0.001328
      8.00658      2.79893      9.18840         0.000751     -0.002376      0.001394
      5.07743      6.62420      3.46300        -0.000830     -0.002302      0.001350
      3.64524      1.02633      9.18840         0.000642      0.002576      0.001416
      0.74117      3.15247      3.13074        -0.002989      0.007498      0.007994
      7.98150      4.49805      8.85614         0.002838     -0.007567      0.007855
      5.10251      0.67279      3.13074        -0.002832     -0.007662      0.007878
      3.62016      6.97773      8.85614         0.002763      0.007460      0.007750
      1.38574      3.72703      4.60455        -0.002692      0.002676     -0.006834
      7.33694      3.92350     10.32994         0.002708     -0.002663     -0.006898
      5.74708      0.09823      4.60455        -0.002699     -0.002711     -0.007007
      2.97560      7.55229     10.32994         0.003730      0.003193     -0.007968
      7.95018      4.68042      4.99747         0.003660     -0.003725     -0.001609
      0.77249      2.97011     10.72287        -0.003639      0.003865     -0.001573
      3.58884      6.79537      4.99747         0.003542      0.003885     -0.001674
      5.13383      0.85515     10.72287        -0.003593     -0.003867     -0.001645
      8.13240      3.03149      5.17369        -0.000598      0.006735     -0.003866
      0.59027      4.61903     10.89909         0.000692     -0.006742     -0.003710
      3.77106      0.79377      5.17369        -0.000583     -0.006872     -0.003838
      4.95161      6.85675     10.89909         0.000408      0.006392     -0.003442
      0.63090      3.88174      3.88237         0.009245     -0.005677     -0.001213
      8.09177      3.76879      9.60776        -0.009245      0.005276     -0.001381
      4.99224      7.59405      3.88237         0.009232      0.005308     -0.001519
      3.73043      0.05648      9.60776        -0.009561     -0.005687     -0.000250
      8.04581      3.79255      4.47702        -0.010659     -0.004208      0.003220
      0.67686      3.85797     10.20242         0.010593      0.004172      0.003553
      3.68447      0.03271      4.47702        -0.010522      0.004331      0.003844
      5.03820      7.61781     10.20242         0.010767     -0.003741      0.002691
      4.72373      3.82033      1.26521         0.001587      0.000919     -0.002370
      3.99894      3.83020      6.99060        -0.000559     -0.000655     -0.001613
      0.36239      0.00493      1.26521         0.000453     -0.001943     -0.000480
      8.36028      7.64559      6.99060        -0.000545      0.000455     -0.002119
 -----------------------------------------------------------------------------------
    total drift:                               -0.000763      0.000039     -0.158929


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62165666 eV

  energy  without entropy=     -482.63890666  energy(sigma->0) =     -482.62740666

 d Force =-0.1934999E-04[-0.104E-02, 0.100E-02]  d Energy =-0.1823531E-04-0.111E-05
 d Force = 0.3485018E+00[ 0.348E+00, 0.349E+00]  d Ewald  = 0.3485364E+00-0.346E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  38/ 66
  Displacement:        2/  2
  Total:              76/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.91: real time    0.91
     LOOP+:  cpu time   40.60: real time   41.32


----------------------------------------- Iteration   78(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.08: real time    5.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.17: real time    5.18

 eigenvalue-minimisations  :  4128
 total energy-change (2. order) : 0.2929634E-03  (-0.3531503E-02)
 number of electron     312.0020659 magnetization 
 augmentation part       51.5864572 magnetization 

 Broyden mixing:
  rms(total) = 0.69498E-02    rms(broyden)= 0.69412E-02
  rms(prec ) = 0.79245E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.48288364
  -Hartree energ DENC   =    -10132.25278064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32256261
  PAW double counting   =     28140.82560390   -28901.96511119
  entropy T*S    EENTRO =         0.01725025
  eigenvalues    EBANDS =     -2544.47520359
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62136383 eV

  energy without entropy =     -482.63861408  energy(sigma->0) =     -482.62711392


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   78(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.46: real time    5.46
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.53: real time    5.55

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.3001536E-04  (-0.2373807E-04)
 number of electron     312.0020659 magnetization 
 augmentation part       51.5863389 magnetization 

 Broyden mixing:
  rms(total) = 0.39417E-02    rms(broyden)= 0.39409E-02
  rms(prec ) = 0.44451E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1341
  2.1341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.48288364
  -Hartree energ DENC   =    -10132.23364740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32131319
  PAW double counting   =     28140.39886974   -28901.53835590
  entropy T*S    EENTRO =         0.01724359
  eigenvalues    EBANDS =     -2544.49307187
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62133382 eV

  energy without entropy =     -482.63857740  energy(sigma->0) =     -482.62708168


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   78(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.65: real time    5.65
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.72: real time    5.74

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.1269418E-04  (-0.4911207E-05)
 number of electron     312.0020659 magnetization 
 augmentation part       51.5864052 magnetization 

 Broyden mixing:
  rms(total) = 0.60980E-03    rms(broyden)= 0.60917E-03
  rms(prec ) = 0.74377E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5908
  0.9817  2.1999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.48288364
  -Hartree energ DENC   =    -10132.20415315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31939815
  PAW double counting   =     28140.01157154   -28901.14960196
  entropy T*S    EENTRO =         0.01724709
  eigenvalues    EBANDS =     -2544.52209763
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62132112 eV

  energy without entropy =     -482.63856822  energy(sigma->0) =     -482.62707015


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   78(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.45: real time    5.45
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.51

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.3879677E-07  (-0.5384717E-06)
 number of electron     312.0020659 magnetization 
 augmentation part       51.5864052 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.48288364
  -Hartree energ DENC   =    -10132.20816649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31959847
  PAW double counting   =     28139.97433894   -28901.11261233
  entropy T*S    EENTRO =         0.01724577
  eigenvalues    EBANDS =     -2544.51804028
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62132108 eV

  energy without entropy =     -482.63856686  energy(sigma->0) =     -482.62706967


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8687
   2-  1s   -505.8694
   3-  1s   -505.8689
   4-  1s   -505.8693
   5-  1s   -506.0265
   6-  1s   -506.0270
   7-  1s   -506.0266
   8-  1s   -506.0270
   9-  1s   -506.0344
  10-  1s   -506.0320
  11-  1s   -506.0317
  12-  1s   -506.0321
  13-  1s   -506.1497
  14-  1s   -506.1469
  15-  1s   -506.1468
  16-  1s   -506.1470
  17-  1s   -505.9739
  18-  1s   -505.9740
  19-  1s   -505.9744
  20-  1s   -505.9740
  21-  1s   -505.9162
  22-  1s   -505.9164
  23-  1s   -505.9165
  24-  1s   -505.9163
  25-  1s   -267.2569
  26-  1s   -267.2573
  27-  1s   -267.2571
  28-  1s   -267.2573
  29-  1s   -267.3890
  30-  1s   -267.3740
  31-  1s   -267.3739
  32-  1s   -267.3741
  33-  1s   -267.2750
  34-  1s   -267.2750
  35-  1s   -267.2752
  36-  1s   -267.2751
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3145
  70-  1s   -378.3143
  71-  1s   -378.3142
  72-  1s   -378.3148
  73-  1s   -376.6141
  74-  1s   -376.6137
  75-  1s   -376.6138
  76-  1s   -376.6147
  77-  1s  -9518.5432  2s  -1151.9872  2p   -997.6375  3s   -123.5716  3p    -77.7690
     
  78-  1s  -9518.5435  2s  -1151.9876  2p   -997.6379  3s   -123.5719  3p    -77.7692
     
  79-  1s  -9518.5431  2s  -1151.9871  2p   -997.6374  3s   -123.5716  3p    -77.7690
     
  80-  1s  -9518.5435  2s  -1151.9876  2p   -997.6378  3s   -123.5719  3p    -77.7692
     

 E-fermi :  -0.6834     XC(G=0):  -8.6687     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0696      2.00000
      2     -22.0260      2.00000
      3     -21.9418      2.00000
      4     -21.9399      2.00000
      5     -21.8683      2.00000
      6     -21.8676      2.00000
      7     -21.8351      2.00000
      8     -21.8231      2.00000
      9     -21.8086      2.00000
     10     -21.7900      2.00000
     11     -21.7842      2.00000
     12     -21.7673      2.00000
     13     -20.0416      2.00000
     14     -20.0344      2.00000
     15     -20.0317      2.00000
     16     -20.0311      2.00000
     17     -19.8459      2.00000
     18     -19.7953      2.00000
     19     -19.6588      2.00000
     20     -19.6544      2.00000
     21     -19.5994      2.00000
     22     -19.5810      2.00000
     23     -19.5562      2.00000
     24     -19.5425      2.00000
     25     -19.5183      2.00000
     26     -19.4684      2.00000
     27     -19.4673      2.00000
     28     -19.4650      2.00000
     29     -14.4694      2.00000
     30     -14.4683      2.00000
     31     -14.4617      2.00000
     32     -14.4609      2.00000
     33      -9.9356      2.00000
     34      -9.8804      2.00000
     35      -9.8607      2.00000
     36      -9.8037      2.00000
     37      -9.7411      2.00000
     38      -9.6704      2.00000
     39      -9.5954      2.00000
     40      -9.5878      2.00000
     41      -9.2681      2.00000
     42      -9.1520      2.00000
     43      -9.1301      2.00000
     44      -9.0370      2.00000
     45      -8.5979      2.00000
     46      -8.5967      2.00000
     47      -8.5916      2.00000
     48      -8.5706      2.00000
     49      -8.5223      2.00000
     50      -8.5207      2.00000
     51      -8.2613      2.00000
     52      -8.2442      2.00000
     53      -8.2308      2.00000
     54      -8.2240      2.00000
     55      -7.8151      2.00000
     56      -7.6439      2.00000
     57      -7.6274      2.00000
     58      -7.6083      2.00000
     59      -7.5384      2.00000
     60      -7.4419      2.00000
     61      -7.4284      2.00000
     62      -7.4189      2.00000
     63      -7.3519      2.00000
     64      -7.3357      2.00000
     65      -7.1525      2.00000
     66      -7.1365      2.00000
     67      -7.1293      2.00000
     68      -7.0485      2.00000
     69      -6.8061      2.00000
     70      -6.7700      2.00000
     71      -6.7394      2.00000
     72      -6.7287      2.00000
     73      -6.6530      2.00000
     74      -6.5487      2.00000
     75      -6.4858      2.00000
     76      -6.3970      2.00000
     77      -6.2658      2.00000
     78      -6.2068      2.00000
     79      -6.1103      2.00000
     80      -6.0830      2.00000
     81      -6.0537      2.00000
     82      -5.9078      2.00000
     83      -5.7575      2.00000
     84      -5.7157      2.00000
     85      -5.6813      2.00000
     86      -5.5978      2.00000
     87      -5.5753      2.00000
     88      -5.5554      2.00000
     89      -5.4952      2.00000
     90      -5.4482      2.00000
     91      -5.4178      2.00000
     92      -5.4024      2.00000
     93      -5.3016      2.00000
     94      -5.2336      2.00000
     95      -5.1430      2.00000
     96      -5.0658      2.00000
     97      -4.9867      2.00000
     98      -4.9594      2.00000
     99      -4.8247      2.00000
    100      -4.7699      2.00000
    101      -4.7549      2.00000
    102      -4.6330      2.00000
    103      -4.5853      2.00000
    104      -4.5693      2.00000
    105      -4.5181      2.00000
    106      -4.4821      2.00000
    107      -4.4394      2.00000
    108      -4.4193      2.00000
    109      -4.2607      2.00000
    110      -4.2433      2.00000
    111      -4.2037      2.00000
    112      -4.1354      2.00000
    113      -4.0993      2.00000
    114      -3.8959      2.00000
    115      -3.7723      2.00000
    116      -3.7670      2.00000
    117      -3.7465      2.00000
    118      -3.3499      2.00000
    119      -2.9820      2.00000
    120      -2.8443      2.00000
    121      -2.8105      2.00000
    122      -2.7219      2.00000
    123      -2.6722      2.00000
    124      -2.6621      2.00000
    125      -2.5902      2.00000
    126      -2.5053      2.00000
    127      -2.4767      2.00000
    128      -2.4442      2.00000
    129      -2.3616      2.00000
    130      -2.3132      2.00000
    131      -2.2925      2.00000
    132      -2.2895      2.00000
    133      -2.2025      2.00000
    134      -2.1682      2.00000
    135      -2.1078      2.00000
    136      -2.0873      2.00000
    137      -2.0754      2.00000
    138      -2.0557      2.00000
    139      -1.8706      2.00000
    140      -1.8646      2.00000
    141      -1.8263      2.00000
    142      -1.6529      2.00000
    143      -1.6408      2.00000
    144      -1.6303      2.00000
    145      -1.3522      2.00000
    146      -1.3061      2.00000
    147      -1.3053      2.00000
    148      -1.2423      2.00000
    149      -1.2415      2.00000
    150      -1.2140      2.00000
    151      -1.1647      2.00000
    152      -1.0575      2.00000
    153      -1.0273      2.00001
    154      -0.8157      2.06834
    155      -0.7470      1.87097
    156      -0.6973      1.23205
    157       3.5928      0.00000
    158       3.6316      0.00000
    159       3.6917      0.00000
    160       3.7631      0.00000
    161       3.7824      0.00000
    162       3.8890      0.00000
    163       4.0249      0.00000
    164       4.0737      0.00000
    165       4.1128      0.00000
    166       4.1258      0.00000
    167       4.2118      0.00000
    168       4.3918      0.00000
    169       4.6195      0.00000
    170       5.1043      0.00000
    171       5.7011      0.00000
    172       5.8599      0.00000
    173       6.0720      0.00000
    174       6.1387      0.00000
    175       6.3170      0.00000
    176       6.3984      0.00000
    177       6.5800      0.00000
    178       6.5968      0.00000
    179       6.7140      0.00000
    180       6.7669      0.00000
    181       6.8681      0.00000
    182       7.1120      0.00000
    183       7.1306      0.00000
    184       7.4112      0.00000
    185       7.4693      0.00000
    186       7.6079      0.00000
    187       7.7294      0.00000
    188       7.7432      0.00000
    189       7.8663      0.00000
    190       7.9202      0.00000
    191       8.0113      0.00000
    192       8.2298      0.00000
    193       8.2317      0.00000
    194       8.2645      0.00000
    195       8.3175      0.00000
    196       8.4359      0.00000
    197       8.5589      0.00000
    198       8.7072      0.00000
    199       8.7356      0.00000
    200       8.7641      0.00000
    201       8.9234      0.00000
    202       9.0846      0.00000
    203       9.2594      0.00000
    204       9.2754      0.00000
    205       9.2798      0.00000
    206       9.3791      0.00000
    207       9.4434      0.00000
    208       9.5957      0.00000
    209       9.7442      0.00000
    210       9.7466      0.00000
    211       9.7586      0.00000
    212       9.9040      0.00000
    213       9.9967      0.00000
    214      10.1721      0.00000
    215      10.1798      0.00000
    216      10.1919      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0048      2.00000
      3     -21.9830      2.00000
      4     -21.9605      2.00000
      5     -21.8561      2.00000
      6     -21.8537      2.00000
      7     -21.8361      2.00000
      8     -21.8295      2.00000
      9     -21.8070      2.00000
     10     -21.7997      2.00000
     11     -21.7815      2.00000
     12     -21.7716      2.00000
     13     -20.0388      2.00000
     14     -20.0341      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8039      2.00000
     18     -19.7604      2.00000
     19     -19.7131      2.00000
     20     -19.6911      2.00000
     21     -19.5784      2.00000
     22     -19.5607      2.00000
     23     -19.5502      2.00000
     24     -19.5419      2.00000
     25     -19.5152      2.00000
     26     -19.4888      2.00000
     27     -19.4732      2.00000
     28     -19.4719      2.00000
     29     -14.4674      2.00000
     30     -14.4663      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9192      2.00000
     34      -9.8888      2.00000
     35      -9.8357      2.00000
     36      -9.8078      2.00000
     37      -9.7181      2.00000
     38      -9.6558      2.00000
     39      -9.6412      2.00000
     40      -9.6151      2.00000
     41      -9.2377      2.00000
     42      -9.1805      2.00000
     43      -9.0569      2.00000
     44      -9.0228      2.00000
     45      -8.6118      2.00000
     46      -8.6028      2.00000
     47      -8.5880      2.00000
     48      -8.5779      2.00000
     49      -8.4769      2.00000
     50      -8.4165      2.00000
     51      -8.2995      2.00000
     52      -8.2587      2.00000
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     54      -8.1897      2.00000
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     56      -7.9636      2.00000
     57      -7.5904      2.00000
     58      -7.5266      2.00000
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     60      -7.4183      2.00000
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     64      -7.3544      2.00000
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    120      -3.1071      2.00000
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    128      -2.3959      2.00000
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    147      -1.2855      2.00000
    148      -1.2707      2.00000
    149      -1.1881      2.00000
    150      -1.1798      2.00000
    151      -1.0918      2.00000
    152      -1.0398      2.00001
    153      -0.9923      2.00011
    154      -0.9056      2.00732
    155      -0.8504      2.03975
    156      -0.8219      2.06465
    157       3.6027      0.00000
    158       3.6736      0.00000
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    213      10.0671      0.00000
    214      10.0991      0.00000
    215      10.1419      0.00000
    216      10.1587      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
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      2     -22.0119      2.00000
      3     -21.9328      2.00000
      4     -21.9312      2.00000
      5     -21.9004      2.00000
      6     -21.8936      2.00000
      7     -21.8297      2.00000
      8     -21.8238      2.00000
      9     -21.8068      2.00000
     10     -21.7992      2.00000
     11     -21.7888      2.00000
     12     -21.7740      2.00000
     13     -20.0365      2.00000
     14     -20.0330      2.00000
     15     -20.0318      2.00000
     16     -20.0317      2.00000
     17     -19.8133      2.00000
     18     -19.7784      2.00000
     19     -19.6555      2.00000
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     21     -19.6376      2.00000
     22     -19.6328      2.00000
     23     -19.5344      2.00000
     24     -19.5311      2.00000
     25     -19.4987      2.00000
     26     -19.4780      2.00000
     27     -19.4730      2.00000
     28     -19.4711      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4632      2.00000
     32     -14.4627      2.00000
     33      -9.8423      2.00000
     34      -9.7924      2.00000
     35      -9.7721      2.00000
     36      -9.7003      2.00000
     37      -9.6736      2.00000
     38      -9.6375      2.00000
     39      -9.5732      2.00000
     40      -9.5244      2.00000
     41      -9.4206      2.00000
     42      -9.2911      2.00000
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     44      -9.2035      2.00000
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     50      -8.4288      2.00000
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     65      -7.1015      2.00000
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     69      -6.7313      2.00000
     70      -6.6750      2.00000
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     75      -6.4888      2.00000
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     78      -6.3006      2.00000
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    157       3.5486      0.00000
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    214      10.0889      0.00000
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    216      10.2166      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9526      2.00000
      5     -21.8781      2.00000
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     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0353      2.00000
     14     -20.0333      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.7784      2.00000
     18     -19.7495      2.00000
     19     -19.7002      2.00000
     20     -19.6829      2.00000
     21     -19.6027      2.00000
     22     -19.6015      2.00000
     23     -19.5473      2.00000
     24     -19.5450      2.00000
     25     -19.5061      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4640      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8313      2.00000
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     35      -9.7547      2.00000
     36      -9.7088      2.00000
     37      -9.6373      2.00000
     38      -9.6258      2.00000
     39      -9.5851      2.00000
     40      -9.5570      2.00000
     41      -9.3834      2.00000
     42      -9.2986      2.00000
     43      -9.2650      2.00000
     44      -9.2193      2.00000
     45      -8.7176      2.00000
     46      -8.7063      2.00000
     47      -8.5842      2.00000
     48      -8.5762      2.00000
     49      -8.4108      2.00000
     50      -8.3594      2.00000
     51      -8.3021      2.00000
     52      -8.2764      2.00000
     53      -8.2097      2.00000
     54      -8.1336      2.00000
     55      -8.1118      2.00000
     56      -7.9867      2.00000
     57      -7.5376      2.00000
     58      -7.5177      2.00000
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     60      -7.4693      2.00000
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     64      -7.3445      2.00000
     65      -7.0971      2.00000
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     69      -6.7523      2.00000
     70      -6.6884      2.00000
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     80      -6.2018      2.00000
     81      -5.9884      2.00000
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     84      -5.7785      2.00000
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     86      -5.6083      2.00000
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     88      -5.5397      2.00000
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    211       9.8142      0.00000
    212       9.8993      0.00000
    213       9.9862      0.00000
    214      10.0328      0.00000
    215      10.1085      0.00000
    216      10.1504      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0048      2.00000
      3     -21.9830      2.00000
      4     -21.9605      2.00000
      5     -21.8562      2.00000
      6     -21.8537      2.00000
      7     -21.8361      2.00000
      8     -21.8296      2.00000
      9     -21.8070      2.00000
     10     -21.7996      2.00000
     11     -21.7815      2.00000
     12     -21.7716      2.00000
     13     -20.0388      2.00000
     14     -20.0341      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8039      2.00000
     18     -19.7604      2.00000
     19     -19.7131      2.00000
     20     -19.6911      2.00000
     21     -19.5784      2.00000
     22     -19.5607      2.00000
     23     -19.5502      2.00000
     24     -19.5419      2.00000
     25     -19.5152      2.00000
     26     -19.4888      2.00000
     27     -19.4732      2.00000
     28     -19.4719      2.00000
     29     -14.4674      2.00000
     30     -14.4663      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9194      2.00000
     34      -9.8884      2.00000
     35      -9.8362      2.00000
     36      -9.8076      2.00000
     37      -9.7183      2.00000
     38      -9.6557      2.00000
     39      -9.6402      2.00000
     40      -9.6160      2.00000
     41      -9.2374      2.00000
     42      -9.1807      2.00000
     43      -9.0567      2.00000
     44      -9.0230      2.00000
     45      -8.6120      2.00000
     46      -8.6027      2.00000
     47      -8.5877      2.00000
     48      -8.5779      2.00000
     49      -8.4766      2.00000
     50      -8.4171      2.00000
     51      -8.2995      2.00000
     52      -8.2587      2.00000
     53      -8.2428      2.00000
     54      -8.1890      2.00000
     55      -8.1104      2.00000
     56      -7.9639      2.00000
     57      -7.5904      2.00000
     58      -7.5261      2.00000
     59      -7.4517      2.00000
     60      -7.4183      2.00000
     61      -7.4165      2.00000
     62      -7.3911      2.00000
     63      -7.3865      2.00000
     64      -7.3545      2.00000
     65      -7.1427      2.00000
     66      -7.1293      2.00000
     67      -7.0798      2.00000
     68      -7.0573      2.00000
     69      -6.7839      2.00000
     70      -6.7304      2.00000
     71      -6.6841      2.00000
     72      -6.6363      2.00000
     73      -6.5885      2.00000
     74      -6.5624      2.00000
     75      -6.4217      2.00000
     76      -6.3952      2.00000
     77      -6.3060      2.00000
     78      -6.2465      2.00000
     79      -6.2125      2.00000
     80      -6.1388      2.00000
     81      -5.9829      2.00000
     82      -5.8488      2.00000
     83      -5.8425      2.00000
     84      -5.7271      2.00000
     85      -5.6902      2.00000
     86      -5.6157      2.00000
     87      -5.5824      2.00000
     88      -5.5567      2.00000
     89      -5.5081      2.00000
     90      -5.4913      2.00000
     91      -5.4289      2.00000
     92      -5.4172      2.00000
     93      -5.1946      2.00000
     94      -5.1612      2.00000
     95      -5.1483      2.00000
     96      -5.0745      2.00000
     97      -4.8651      2.00000
     98      -4.8109      2.00000
     99      -4.7857      2.00000
    100      -4.6899      2.00000
    101      -4.6795      2.00000
    102      -4.6264      2.00000
    103      -4.6243      2.00000
    104      -4.5685      2.00000
    105      -4.5652      2.00000
    106      -4.5116      2.00000
    107      -4.4950      2.00000
    108      -4.4376      2.00000
    109      -4.2508      2.00000
    110      -4.2290      2.00000
    111      -4.1595      2.00000
    112      -4.1436      2.00000
    113      -4.1036      2.00000
    114      -4.0449      2.00000
    115      -4.0237      2.00000
    116      -3.9783      2.00000
    117      -3.6305      2.00000
    118      -3.2887      2.00000
    119      -3.2717      2.00000
    120      -3.1070      2.00000
    121      -2.6445      2.00000
    122      -2.6423      2.00000
    123      -2.5922      2.00000
    124      -2.5393      2.00000
    125      -2.4781      2.00000
    126      -2.4321      2.00000
    127      -2.3999      2.00000
    128      -2.3957      2.00000
    129      -2.3097      2.00000
    130      -2.2703      2.00000
    131      -2.2413      2.00000
    132      -2.2004      2.00000
    133      -2.1934      2.00000
    134      -2.1641      2.00000
    135      -2.1443      2.00000
    136      -2.1195      2.00000
    137      -2.0769      2.00000
    138      -2.0133      2.00000
    139      -1.9755      2.00000
    140      -1.8601      2.00000
    141      -1.8550      2.00000
    142      -1.7254      2.00000
    143      -1.6655      2.00000
    144      -1.6588      2.00000
    145      -1.3641      2.00000
    146      -1.2939      2.00000
    147      -1.2856      2.00000
    148      -1.2704      2.00000
    149      -1.1882      2.00000
    150      -1.1796      2.00000
    151      -1.0918      2.00000
    152      -1.0399      2.00001
    153      -0.9923      2.00011
    154      -0.9056      2.00732
    155      -0.8505      2.03973
    156      -0.8219      2.06466
    157       3.6026      0.00000
    158       3.6735      0.00000
    159       3.7488      0.00000
    160       3.8153      0.00000
    161       3.8481      0.00000
    162       3.8717      0.00000
    163       3.9513      0.00000
    164       3.9864      0.00000
    165       4.0917      0.00000
    166       4.1528      0.00000
    167       4.2195      0.00000
    168       4.3335      0.00000
    169       4.8234      0.00000
    170       5.2869      0.00000
    171       5.2948      0.00000
    172       5.6484      0.00000
    173       6.0278      0.00000
    174       6.0912      0.00000
    175       6.2608      0.00000
    176       6.3017      0.00000
    177       6.5865      0.00000
    178       6.6034      0.00000
    179       6.7453      0.00000
    180       6.8535      0.00000
    181       6.9323      0.00000
    182       7.0509      0.00000
    183       7.1393      0.00000
    184       7.2954      0.00000
    185       7.4430      0.00000
    186       7.5836      0.00000
    187       7.6256      0.00000
    188       7.8723      0.00000
    189       7.9650      0.00000
    190       7.9934      0.00000
    191       8.1626      0.00000
    192       8.1958      0.00000
    193       8.3434      0.00000
    194       8.4215      0.00000
    195       8.4647      0.00000
    196       8.5264      0.00000
    197       8.6281      0.00000
    198       8.7012      0.00000
    199       8.7916      0.00000
    200       8.9021      0.00000
    201       9.0000      0.00000
    202       9.1232      0.00000
    203       9.1613      0.00000
    204       9.2235      0.00000
    205       9.2469      0.00000
    206       9.2974      0.00000
    207       9.3228      0.00000
    208       9.5384      0.00000
    209       9.6528      0.00000
    210       9.7176      0.00000
    211       9.9637      0.00000
    212      10.0205      0.00000
    213      10.0666      0.00000
    214      10.0985      0.00000
    215      10.1428      0.00000
    216      10.1587      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9660      2.00000
      4     -21.9526      2.00000
      5     -21.8780      2.00000
      6     -21.8761      2.00000
      7     -21.8426      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0353      2.00000
     14     -20.0333      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.7783      2.00000
     18     -19.7497      2.00000
     19     -19.7000      2.00000
     20     -19.6831      2.00000
     21     -19.6025      2.00000
     22     -19.6015      2.00000
     23     -19.5473      2.00000
     24     -19.5451      2.00000
     25     -19.5061      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4639      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8324      2.00000
     34      -9.8034      2.00000
     35      -9.7548      2.00000
     36      -9.7093      2.00000
     37      -9.6356      2.00000
     38      -9.6263      2.00000
     39      -9.5851      2.00000
     40      -9.5576      2.00000
     41      -9.3836      2.00000
     42      -9.2979      2.00000
     43      -9.2656      2.00000
     44      -9.2192      2.00000
     45      -8.7178      2.00000
     46      -8.7061      2.00000
     47      -8.5844      2.00000
     48      -8.5757      2.00000
     49      -8.4112      2.00000
     50      -8.3596      2.00000
     51      -8.3020      2.00000
     52      -8.2771      2.00000
     53      -8.2095      2.00000
     54      -8.1344      2.00000
     55      -8.1122      2.00000
     56      -7.9842      2.00000
     57      -7.5383      2.00000
     58      -7.5186      2.00000
     59      -7.4920      2.00000
     60      -7.4686      2.00000
     61      -7.3985      2.00000
     62      -7.3747      2.00000
     63      -7.3629      2.00000
     64      -7.3445      2.00000
     65      -7.0974      2.00000
     66      -7.0907      2.00000
     67      -7.0756      2.00000
     68      -7.0472      2.00000
     69      -6.7523      2.00000
     70      -6.6883      2.00000
     71      -6.6777      2.00000
     72      -6.6444      2.00000
     73      -6.5743      2.00000
     74      -6.5542      2.00000
     75      -6.4764      2.00000
     76      -6.4296      2.00000
     77      -6.3223      2.00000
     78      -6.3090      2.00000
     79      -6.2451      2.00000
     80      -6.2015      2.00000
     81      -5.9884      2.00000
     82      -5.9264      2.00000
     83      -5.8110      2.00000
     84      -5.7786      2.00000
     85      -5.6411      2.00000
     86      -5.6084      2.00000
     87      -5.5736      2.00000
     88      -5.5395      2.00000
     89      -5.5033      2.00000
     90      -5.4848      2.00000
     91      -5.4170      2.00000
     92      -5.3654      2.00000
     93      -5.2237      2.00000
     94      -5.1641      2.00000
     95      -5.1189      2.00000
     96      -5.1046      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7763      2.00000
    100      -4.7382      2.00000
    101      -4.6965      2.00000
    102      -4.6693      2.00000
    103      -4.6252      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5138      2.00000
    107      -4.4628      2.00000
    108      -4.4263      2.00000
    109      -4.2660      2.00000
    110      -4.2483      2.00000
    111      -4.2410      2.00000
    112      -4.2167      2.00000
    113      -4.1151      2.00000
    114      -4.0409      2.00000
    115      -4.0111      2.00000
    116      -3.8818      2.00000
    117      -3.3344      2.00000
    118      -3.1311      2.00000
    119      -2.9353      2.00000
    120      -2.8810      2.00000
    121      -2.8042      2.00000
    122      -2.7641      2.00000
    123      -2.6222      2.00000
    124      -2.5355      2.00000
    125      -2.4784      2.00000
    126      -2.4232      2.00000
    127      -2.3660      2.00000
    128      -2.3338      2.00000
    129      -2.2975      2.00000
    130      -2.2732      2.00000
    131      -2.2433      2.00000
    132      -2.2123      2.00000
    133      -2.1746      2.00000
    134      -2.1128      2.00000
    135      -2.0783      2.00000
    136      -2.0480      2.00000
    137      -2.0134      2.00000
    138      -1.9907      2.00000
    139      -1.9603      2.00000
    140      -1.9283      2.00000
    141      -1.8612      2.00000
    142      -1.8001      2.00000
    143      -1.7547      2.00000
    144      -1.7387      2.00000
    145      -1.4823      2.00000
    146      -1.4482      2.00000
    147      -1.3475      2.00000
    148      -1.2882      2.00000
    149      -1.2334      2.00000
    150      -1.1692      2.00000
    151      -1.1338      2.00000
    152      -1.1049      2.00000
    153      -0.9559      2.00080
    154      -0.8919      2.01204
    155      -0.8304      2.05796
    156      -0.7745      2.02638
    157       3.5957      0.00000
    158       3.6408      0.00000
    159       3.7022      0.00000
    160       3.7620      0.00000
    161       3.8258      0.00000
    162       3.8757      0.00000
    163       3.9053      0.00000
    164       3.9478      0.00000
    165       4.1306      0.00000
    166       4.2149      0.00000
    167       4.2624      0.00000
    168       4.3309      0.00000
    169       5.0681      0.00000
    170       5.4353      0.00000
    171       5.5034      0.00000
    172       5.7105      0.00000
    173       5.8467      0.00000
    174       5.9913      0.00000
    175       6.0468      0.00000
    176       6.1651      0.00000
    177       6.3444      0.00000
    178       6.3966      0.00000
    179       6.4602      0.00000
    180       6.6034      0.00000
    181       7.0554      0.00000
    182       7.1060      0.00000
    183       7.2664      0.00000
    184       7.3401      0.00000
    185       7.6618      0.00000
    186       7.7632      0.00000
    187       7.8533      0.00000
    188       7.9496      0.00000
    189       8.0365      0.00000
    190       8.0691      0.00000
    191       8.1392      0.00000
    192       8.2211      0.00000
    193       8.3390      0.00000
    194       8.3672      0.00000
    195       8.4285      0.00000
    196       8.4785      0.00000
    197       8.6129      0.00000
    198       8.6649      0.00000
    199       8.8267      0.00000
    200       8.9434      0.00000
    201       9.0501      0.00000
    202       9.1139      0.00000
    203       9.1665      0.00000
    204       9.2746      0.00000
    205       9.3035      0.00000
    206       9.4108      0.00000
    207       9.5101      0.00000
    208       9.5720      0.00000
    209       9.6616      0.00000
    210       9.7456      0.00000
    211       9.8143      0.00000
    212       9.8992      0.00000
    213       9.9863      0.00000
    214      10.0330      0.00000
    215      10.1074      0.00000
    216      10.1506      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0119      2.00000
      3     -21.9328      2.00000
      4     -21.9312      2.00000
      5     -21.9004      2.00000
      6     -21.8936      2.00000
      7     -21.8296      2.00000
      8     -21.8239      2.00000
      9     -21.8069      2.00000
     10     -21.7991      2.00000
     11     -21.7888      2.00000
     12     -21.7740      2.00000
     13     -20.0365      2.00000
     14     -20.0328      2.00000
     15     -20.0320      2.00000
     16     -20.0317      2.00000
     17     -19.8133      2.00000
     18     -19.7784      2.00000
     19     -19.6555      2.00000
     20     -19.6466      2.00000
     21     -19.6376      2.00000
     22     -19.6328      2.00000
     23     -19.5345      2.00000
     24     -19.5310      2.00000
     25     -19.4988      2.00000
     26     -19.4780      2.00000
     27     -19.4730      2.00000
     28     -19.4711      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4631      2.00000
     32     -14.4627      2.00000
     33      -9.8440      2.00000
     34      -9.7915      2.00000
     35      -9.7682      2.00000
     36      -9.7047      2.00000
     37      -9.6731      2.00000
     38      -9.6377      2.00000
     39      -9.5718      2.00000
     40      -9.5248      2.00000
     41      -9.4211      2.00000
     42      -9.2905      2.00000
     43      -9.2441      2.00000
     44      -9.2041      2.00000
     45      -8.7072      2.00000
     46      -8.6967      2.00000
     47      -8.5776      2.00000
     48      -8.5743      2.00000
     49      -8.4440      2.00000
     50      -8.4290      2.00000
     51      -8.2639      2.00000
     52      -8.2577      2.00000
     53      -8.2109      2.00000
     54      -8.1828      2.00000
     55      -8.0533      2.00000
     56      -7.9367      2.00000
     57      -7.5535      2.00000
     58      -7.5173      2.00000
     59      -7.4880      2.00000
     60      -7.4612      2.00000
     61      -7.4224      2.00000
     62      -7.3782      2.00000
     63      -7.3585      2.00000
     64      -7.3418      2.00000
     65      -7.1016      2.00000
     66      -7.0994      2.00000
     67      -7.0727      2.00000
     68      -7.0375      2.00000
     69      -6.7313      2.00000
     70      -6.6750      2.00000
     71      -6.6707      2.00000
     72      -6.6218      2.00000
     73      -6.5953      2.00000
     74      -6.5838      2.00000
     75      -6.4889      2.00000
     76      -6.4866      2.00000
     77      -6.3046      2.00000
     78      -6.3006      2.00000
     79      -6.2249      2.00000
     80      -6.2181      2.00000
     81      -6.0020      2.00000
     82      -5.9201      2.00000
     83      -5.7781      2.00000
     84      -5.7512      2.00000
     85      -5.6539      2.00000
     86      -5.5924      2.00000
     87      -5.5796      2.00000
     88      -5.5469      2.00000
     89      -5.5109      2.00000
     90      -5.4605      2.00000
     91      -5.4116      2.00000
     92      -5.3729      2.00000
     93      -5.2123      2.00000
     94      -5.1964      2.00000
     95      -5.0996      2.00000
     96      -5.0974      2.00000
     97      -4.8521      2.00000
     98      -4.8305      2.00000
     99      -4.7711      2.00000
    100      -4.7235      2.00000
    101      -4.6762      2.00000
    102      -4.6626      2.00000
    103      -4.6124      2.00000
    104      -4.5615      2.00000
    105      -4.5478      2.00000
    106      -4.5124      2.00000
    107      -4.4853      2.00000
    108      -4.4492      2.00000
    109      -4.2619      2.00000
    110      -4.2408      2.00000
    111      -4.2062      2.00000
    112      -4.2028      2.00000
    113      -4.1598      2.00000
    114      -4.0605      2.00000
    115      -4.0583      2.00000
    116      -4.0022      2.00000
    117      -3.4909      2.00000
    118      -3.2128      2.00000
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    120      -2.9919      2.00000
    121      -2.6186      2.00000
    122      -2.6126      2.00000
    123      -2.5436      2.00000
    124      -2.5340      2.00000
    125      -2.4468      2.00000
    126      -2.4229      2.00000
    127      -2.4092      2.00000
    128      -2.3027      2.00000
    129      -2.3018      2.00000
    130      -2.2639      2.00000
    131      -2.2497      2.00000
    132      -2.1937      2.00000
    133      -2.1837      2.00000
    134      -2.1638      2.00000
    135      -2.1168      2.00000
    136      -2.1045      2.00000
    137      -2.0173      2.00000
    138      -2.0168      2.00000
    139      -1.9461      2.00000
    140      -1.9212      2.00000
    141      -1.8353      2.00000
    142      -1.8172      2.00000
    143      -1.7744      2.00000
    144      -1.7216      2.00000
    145      -1.4763      2.00000
    146      -1.4472      2.00000
    147      -1.2749      2.00000
    148      -1.2673      2.00000
    149      -1.1785      2.00000
    150      -1.1450      2.00000
    151      -1.0646      2.00000
    152      -1.0280      2.00001
    153      -1.0068      2.00005
    154      -0.8853      2.01506
    155      -0.8639      2.02852
    156      -0.8230      2.06389
    157       3.5487      0.00000
    158       3.5731      0.00000
    159       3.7215      0.00000
    160       3.7606      0.00000
    161       3.8020      0.00000
    162       3.8604      0.00000
    163       3.9232      0.00000
    164       3.9593      0.00000
    165       4.1972      0.00000
    166       4.2071      0.00000
    167       4.2896      0.00000
    168       4.3675      0.00000
    169       4.9107      0.00000
    170       5.3497      0.00000
    171       5.5836      0.00000
    172       5.7678      0.00000
    173       6.0276      0.00000
    174       6.1434      0.00000
    175       6.1562      0.00000
    176       6.3165      0.00000
    177       6.3359      0.00000
    178       6.4091      0.00000
    179       6.5730      0.00000
    180       6.7093      0.00000
    181       6.9484      0.00000
    182       6.9760      0.00000
    183       7.1219      0.00000
    184       7.1961      0.00000
    185       7.6621      0.00000
    186       7.6805      0.00000
    187       7.8111      0.00000
    188       7.9185      0.00000
    189       7.9316      0.00000
    190       8.0565      0.00000
    191       8.0916      0.00000
    192       8.1264      0.00000
    193       8.2222      0.00000
    194       8.2383      0.00000
    195       8.3938      0.00000
    196       8.5063      0.00000
    197       8.5411      0.00000
    198       8.6650      0.00000
    199       8.8126      0.00000
    200       8.8988      0.00000
    201       8.9000      0.00000
    202       9.0839      0.00000
    203       9.1810      0.00000
    204       9.2038      0.00000
    205       9.2533      0.00000
    206       9.4709      0.00000
    207       9.5544      0.00000
    208       9.6811      0.00000
    209       9.7492      0.00000
    210       9.8041      0.00000
    211       9.8834      0.00000
    212       9.9215      0.00000
    213       9.9905      0.00000
    214      10.0888      0.00000
    215      10.1237      0.00000
    216      10.2159      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9660      2.00000
      4     -21.9526      2.00000
      5     -21.8782      2.00000
      6     -21.8759      2.00000
      7     -21.8426      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0316      2.00000
     17     -19.7783      2.00000
     18     -19.7497      2.00000
     19     -19.7000      2.00000
     20     -19.6831      2.00000
     21     -19.6025      2.00000
     22     -19.6015      2.00000
     23     -19.5472      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4639      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8346      2.00000
     34      -9.8022      2.00000
     35      -9.7482      2.00000
     36      -9.7152      2.00000
     37      -9.6361      2.00000
     38      -9.6263      2.00000
     39      -9.5840      2.00000
     40      -9.5580      2.00000
     41      -9.3842      2.00000
     42      -9.2968      2.00000
     43      -9.2651      2.00000
     44      -9.2202      2.00000
     45      -8.7178      2.00000
     46      -8.7062      2.00000
     47      -8.5844      2.00000
     48      -8.5755      2.00000
     49      -8.4109      2.00000
     50      -8.3596      2.00000
     51      -8.3020      2.00000
     52      -8.2769      2.00000
     53      -8.2103      2.00000
     54      -8.1340      2.00000
     55      -8.1120      2.00000
     56      -7.9844      2.00000
     57      -7.5384      2.00000
     58      -7.5191      2.00000
     59      -7.4918      2.00000
     60      -7.4685      2.00000
     61      -7.3980      2.00000
     62      -7.3755      2.00000
     63      -7.3625      2.00000
     64      -7.3443      2.00000
     65      -7.0973      2.00000
     66      -7.0906      2.00000
     67      -7.0757      2.00000
     68      -7.0473      2.00000
     69      -6.7522      2.00000
     70      -6.6882      2.00000
     71      -6.6775      2.00000
     72      -6.6447      2.00000
     73      -6.5741      2.00000
     74      -6.5548      2.00000
     75      -6.4765      2.00000
     76      -6.4293      2.00000
     77      -6.3223      2.00000
     78      -6.3090      2.00000
     79      -6.2451      2.00000
     80      -6.2015      2.00000
     81      -5.9885      2.00000
     82      -5.9264      2.00000
     83      -5.8110      2.00000
     84      -5.7785      2.00000
     85      -5.6411      2.00000
     86      -5.6085      2.00000
     87      -5.5736      2.00000
     88      -5.5394      2.00000
     89      -5.5033      2.00000
     90      -5.4847      2.00000
     91      -5.4169      2.00000
     92      -5.3654      2.00000
     93      -5.2237      2.00000
     94      -5.1641      2.00000
     95      -5.1189      2.00000
     96      -5.1046      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7758      2.00000
    100      -4.7383      2.00000
    101      -4.6968      2.00000
    102      -4.6692      2.00000
    103      -4.6252      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4262      2.00000
    109      -4.2661      2.00000
    110      -4.2484      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1151      2.00000
    114      -4.0408      2.00000
    115      -4.0112      2.00000
    116      -3.8818      2.00000
    117      -3.3345      2.00000
    118      -3.1310      2.00000
    119      -2.9353      2.00000
    120      -2.8809      2.00000
    121      -2.8043      2.00000
    122      -2.7641      2.00000
    123      -2.6222      2.00000
    124      -2.5357      2.00000
    125      -2.4784      2.00000
    126      -2.4232      2.00000
    127      -2.3662      2.00000
    128      -2.3336      2.00000
    129      -2.2975      2.00000
    130      -2.2732      2.00000
    131      -2.2431      2.00000
    132      -2.2124      2.00000
    133      -2.1743      2.00000
    134      -2.1129      2.00000
    135      -2.0779      2.00000
    136      -2.0482      2.00000
    137      -2.0132      2.00000
    138      -1.9910      2.00000
    139      -1.9611      2.00000
    140      -1.9276      2.00000
    141      -1.8611      2.00000
    142      -1.8003      2.00000
    143      -1.7547      2.00000
    144      -1.7387      2.00000
    145      -1.4826      2.00000
    146      -1.4479      2.00000
    147      -1.3476      2.00000
    148      -1.2882      2.00000
    149      -1.2336      2.00000
    150      -1.1686      2.00000
    151      -1.1342      2.00000
    152      -1.1050      2.00000
    153      -0.9557      2.00081
    154      -0.8919      2.01206
    155      -0.8305      2.05786
    156      -0.7745      2.02640
    157       3.5958      0.00000
    158       3.6408      0.00000
    159       3.7021      0.00000
    160       3.7619      0.00000
    161       3.8259      0.00000
    162       3.8758      0.00000
    163       3.9049      0.00000
    164       3.9479      0.00000
    165       4.1308      0.00000
    166       4.2148      0.00000
    167       4.2622      0.00000
    168       4.3311      0.00000
    169       5.0681      0.00000
    170       5.4351      0.00000
    171       5.5032      0.00000
    172       5.7119      0.00000
    173       5.8468      0.00000
    174       5.9903      0.00000
    175       6.0463      0.00000
    176       6.1656      0.00000
    177       6.3455      0.00000
    178       6.3950      0.00000
    179       6.4605      0.00000
    180       6.6027      0.00000
    181       7.0558      0.00000
    182       7.1058      0.00000
    183       7.2681      0.00000
    184       7.3393      0.00000
    185       7.6647      0.00000
    186       7.7620      0.00000
    187       7.8520      0.00000
    188       7.9495      0.00000
    189       8.0345      0.00000
    190       8.0691      0.00000
    191       8.1386      0.00000
    192       8.2208      0.00000
    193       8.3412      0.00000
    194       8.3684      0.00000
    195       8.4280      0.00000
    196       8.4784      0.00000
    197       8.6126      0.00000
    198       8.6641      0.00000
    199       8.8264      0.00000
    200       8.9426      0.00000
    201       9.0504      0.00000
    202       9.1140      0.00000
    203       9.1673      0.00000
    204       9.2750      0.00000
    205       9.3031      0.00000
    206       9.4121      0.00000
    207       9.5100      0.00000
    208       9.5714      0.00000
    209       9.6616      0.00000
    210       9.7459      0.00000
    211       9.8143      0.00000
    212       9.8994      0.00000
    213       9.9861      0.00000
    214      10.0332      0.00000
    215      10.1083      0.00000
    216      10.1508      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9661      2.00000
      4     -21.9525      2.00000
      5     -21.8781      2.00000
      6     -21.8761      2.00000
      7     -21.8425      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0316      2.00000
     17     -19.7785      2.00000
     18     -19.7495      2.00000
     19     -19.7002      2.00000
     20     -19.6828      2.00000
     21     -19.6027      2.00000
     22     -19.6016      2.00000
     23     -19.5472      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5007      2.00000
     27     -19.4687      2.00000
     28     -19.4640      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8344      2.00000
     34      -9.8013      2.00000
     35      -9.7506      2.00000
     36      -9.7135      2.00000
     37      -9.6374      2.00000
     38      -9.6263      2.00000
     39      -9.5839      2.00000
     40      -9.5574      2.00000
     41      -9.3835      2.00000
     42      -9.2984      2.00000
     43      -9.2640      2.00000
     44      -9.2203      2.00000
     45      -8.7179      2.00000
     46      -8.7063      2.00000
     47      -8.5838      2.00000
     48      -8.5762      2.00000
     49      -8.4100      2.00000
     50      -8.3600      2.00000
     51      -8.3023      2.00000
     52      -8.2767      2.00000
     53      -8.2099      2.00000
     54      -8.1321      2.00000
     55      -8.1131      2.00000
     56      -7.9866      2.00000
     57      -7.5375      2.00000
     58      -7.5186      2.00000
     59      -7.4920      2.00000
     60      -7.4687      2.00000
     61      -7.3978      2.00000
     62      -7.3753      2.00000
     63      -7.3631      2.00000
     64      -7.3442      2.00000
     65      -7.0975      2.00000
     66      -7.0905      2.00000
     67      -7.0756      2.00000
     68      -7.0474      2.00000
     69      -6.7524      2.00000
     70      -6.6885      2.00000
     71      -6.6777      2.00000
     72      -6.6446      2.00000
     73      -6.5740      2.00000
     74      -6.5542      2.00000
     75      -6.4767      2.00000
     76      -6.4294      2.00000
     77      -6.3224      2.00000
     78      -6.3085      2.00000
     79      -6.2449      2.00000
     80      -6.2019      2.00000
     81      -5.9885      2.00000
     82      -5.9264      2.00000
     83      -5.8110      2.00000
     84      -5.7785      2.00000
     85      -5.6411      2.00000
     86      -5.6084      2.00000
     87      -5.5738      2.00000
     88      -5.5396      2.00000
     89      -5.5031      2.00000
     90      -5.4848      2.00000
     91      -5.4170      2.00000
     92      -5.3654      2.00000
     93      -5.2237      2.00000
     94      -5.1639      2.00000
     95      -5.1189      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7385      2.00000
    101      -4.6965      2.00000
    102      -4.6693      2.00000
    103      -4.6252      2.00000
    104      -4.6130      2.00000
    105      -4.5835      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4263      2.00000
    109      -4.2661      2.00000
    110      -4.2484      2.00000
    111      -4.2410      2.00000
    112      -4.2166      2.00000
    113      -4.1152      2.00000
    114      -4.0409      2.00000
    115      -4.0112      2.00000
    116      -3.8815      2.00000
    117      -3.3344      2.00000
    118      -3.1311      2.00000
    119      -2.9350      2.00000
    120      -2.8806      2.00000
    121      -2.8044      2.00000
    122      -2.7641      2.00000
    123      -2.6223      2.00000
    124      -2.5360      2.00000
    125      -2.4783      2.00000
    126      -2.4232      2.00000
    127      -2.3661      2.00000
    128      -2.3337      2.00000
    129      -2.2977      2.00000
    130      -2.2733      2.00000
    131      -2.2435      2.00000
    132      -2.2122      2.00000
    133      -2.1745      2.00000
    134      -2.1127      2.00000
    135      -2.0783      2.00000
    136      -2.0488      2.00000
    137      -2.0132      2.00000
    138      -1.9909      2.00000
    139      -1.9611      2.00000
    140      -1.9282      2.00000
    141      -1.8611      2.00000
    142      -1.7998      2.00000
    143      -1.7539      2.00000
    144      -1.7387      2.00000
    145      -1.4822      2.00000
    146      -1.4482      2.00000
    147      -1.3474      2.00000
    148      -1.2881      2.00000
    149      -1.2333      2.00000
    150      -1.1690      2.00000
    151      -1.1341      2.00000
    152      -1.1052      2.00000
    153      -0.9557      2.00081
    154      -0.8919      2.01204
    155      -0.8304      2.05800
    156      -0.7747      2.02695
    157       3.5957      0.00000
    158       3.6409      0.00000
    159       3.7019      0.00000
    160       3.7621      0.00000
    161       3.8259      0.00000
    162       3.8755      0.00000
    163       3.9054      0.00000
    164       3.9479      0.00000
    165       4.1307      0.00000
    166       4.2148      0.00000
    167       4.2622      0.00000
    168       4.3310      0.00000
    169       5.0678      0.00000
    170       5.4355      0.00000
    171       5.5034      0.00000
    172       5.7126      0.00000
    173       5.8467      0.00000
    174       5.9905      0.00000
    175       6.0456      0.00000
    176       6.1640      0.00000
    177       6.3453      0.00000
    178       6.3965      0.00000
    179       6.4607      0.00000
    180       6.6025      0.00000
    181       7.0558      0.00000
    182       7.1055      0.00000
    183       7.2674      0.00000
    184       7.3399      0.00000
    185       7.6648      0.00000
    186       7.7618      0.00000
    187       7.8527      0.00000
    188       7.9510      0.00000
    189       8.0355      0.00000
    190       8.0676      0.00000
    191       8.1406      0.00000
    192       8.2182      0.00000
    193       8.3407      0.00000
    194       8.3692      0.00000
    195       8.4280      0.00000
    196       8.4786      0.00000
    197       8.6109      0.00000
    198       8.6645      0.00000
    199       8.8262      0.00000
    200       8.9427      0.00000
    201       9.0512      0.00000
    202       9.1137      0.00000
    203       9.1677      0.00000
    204       9.2748      0.00000
    205       9.3026      0.00000
    206       9.4118      0.00000
    207       9.5095      0.00000
    208       9.5718      0.00000
    209       9.6615      0.00000
    210       9.7457      0.00000
    211       9.8144      0.00000
    212       9.8992      0.00000
    213       9.9862      0.00000
    214      10.0329      0.00000
    215      10.1083      0.00000
    216      10.1507      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.873   1.704   0.000   2.578
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.623   0.043   0.000   0.667
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.938 131.260  39.663 249.861

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.54: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.11708 -2965.61455 -3818.83400    -0.09107     0.27400     0.16616
  Hartree  3196.24289  3660.75320  3275.22082     0.03099     0.08398     0.03320
  E(xc)   -1437.38304 -1434.98428 -1436.85886    -0.00035     0.00009    -0.00044
  Local   -3194.51973 -4499.24814 -3309.95002     0.03143    -0.30548    -0.15261
  n-local  -948.32845  -979.37769  -965.23438     0.00537    -0.00942    -0.00822
  augment   313.69193   319.29585   317.86772    -0.00143     0.00179     0.00147
  Kinetic  5261.08082  5254.13580  5293.25172    -0.00224     0.03037     0.02610
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.86107     0.15393     0.65674    -0.02730     0.07533     0.06565
  in kB       1.80541     0.32275     1.37697    -0.05724     0.15794     0.13764
  external pressure =        1.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.409E-03 -.179E-02 0.118E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.117E-03 0.244E-03 -.383E-04
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.855E-04 -.491E-03 0.141E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.245E-03 -.339E-04 -.525E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.373E-03 -.892E-03 0.634E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.397E-03 0.630E-04 -.273E-03
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.300E-04 -.310E-03 -.313E-04
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.103E-03 0.367E-03 -.336E-03
   -.757E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.915E-02 0.188E-02 -.143E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.505E-03 -.331E-03 0.387E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.164E-02 0.676E-03 0.551E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.279E-03 0.407E-05 -.113E-03
   -.641E+02 -.752E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.614E-03 0.485E-02 0.227E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.275E-03 0.184E-03 0.171E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.528E-03 0.466E-03 0.138E-03
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.254E-03 -.118E-03 -.884E-04
   -.820E+02 -.160E+03 -.482E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.284E-03 0.649E-03 -.624E-04
   0.820E+02 0.160E+03 -.485E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.367E-03 -.325E-03 -.145E-04
   -.819E+02 0.160E+03 -.483E+01   0.912E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.107E-02 0.151E-06 -.231E-03
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.398E-03 -.122E-03 -.687E-04
   0.994E+01 -.161E+03 0.412E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.338E+02   -.179E-03 0.344E-03 -.298E-03
   -.995E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   0.759E-03 -.477E-03 -.441E-03
   0.996E+01 0.161E+03 0.412E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.339E+02   0.148E-03 -.181E-03 0.265E-04
   -.996E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   -.687E-03 -.212E-03 -.628E-04
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   -.403E-04 -.557E-03 0.686E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.976E-04 0.233E-03 -.857E-04
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.233E-03 -.422E-03 0.148E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.457E-04 0.420E-04 -.407E-03
   0.427E+02 0.390E+02 -.923E+02   -.458E+02 -.425E+02 0.988E+02   0.299E+01 0.341E+01 -.632E+01   0.217E-02 0.360E-02 0.353E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.412E-04 -.198E-04 0.200E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.443E-03 0.322E-03 0.745E-04
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.102E-04 -.107E-03 -.571E-04
   -.271E+02 0.110E+03 -.468E+01   0.274E+02 -.118E+03 0.453E+01   -.289E+00 0.777E+01 0.151E+00   -.127E-03 0.403E-03 0.682E-04
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.454E+01   0.289E+00 -.777E+01 0.151E+00   0.433E-03 -.291E-03 -.346E-03
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.289E+00 -.777E+01 0.151E+00   0.285E-03 0.316E-04 -.922E-04
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   -.453E-03 0.161E-03 -.179E-03
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   0.485E-04 -.479E-04 0.161E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.150E-05 0.139E-04 0.130E-04
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.897E-04 -.559E-04 0.258E-04
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.579E-05 0.410E-04 -.829E-04
   0.198E+02 0.205E+02 -.456E+02   -.219E+02 -.228E+02 0.500E+02   0.217E+01 0.241E+01 -.460E+01   -.136E-03 0.885E-04 0.120E-02
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.623E-04 -.435E-04 -.273E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.502E-04 0.667E-04 -.146E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.251E-05 -.182E-04 -.590E-04
   -.709E+01 0.548E+02 -.744E+00   0.740E+01 -.604E+02 0.646E+00   -.312E+00 0.569E+01 0.946E-01   0.125E-04 0.272E-04 0.102E-04
   0.709E+01 -.548E+02 -.747E+00   -.740E+01 0.604E+02 0.649E+00   0.312E+00 -.569E+01 0.946E-01   0.185E-03 -.298E-04 -.960E-04
   -.709E+01 -.548E+02 -.744E+00   0.740E+01 0.604E+02 0.646E+00   -.312E+00 -.569E+01 0.946E-01   0.331E-04 -.173E-04 -.180E-04
   0.709E+01 0.548E+02 -.745E+00   -.740E+01 -.604E+02 0.647E+00   0.312E+00 0.569E+01 0.946E-01   -.147E-03 0.641E-04 -.344E-04
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.337E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.409E-04 0.156E-03 0.154E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.726E-04 -.606E-04 -.559E-04
   -.117E+02 0.278E+02 0.234E+02   0.123E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.866E-04 0.883E-05 -.632E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.101E-03 -.100E-03 0.544E-05
   0.360E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.389E-04 -.656E-04 0.154E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.736E-04 0.580E-05 -.567E-04
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.176E-04 -.783E-04 -.490E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.352E+02   0.728E+00 0.464E+01 0.479E+01   0.122E-03 0.123E-03 0.255E-04
   -.389E+02 0.804E+00 -.191E+02   0.436E+02 -.180E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.159E-04 0.647E-04 0.166E-04
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.119E-03 0.146E-04 -.432E-05
   -.389E+02 -.802E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.786E-05 -.322E-04 -.369E-04
   0.389E+02 0.803E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.347E-03 0.180E-03 -.284E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.219E-04 0.419E-04 -.376E-05
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.992E-04 -.133E-03 -.103E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.686E-04 -.466E-04 -.103E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.211E-04 -.788E-04 -.229E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.591E-06 0.117E-04 -.113E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.306E-03 -.562E-04 -.170E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.276E-04 -.559E-04 -.226E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.938E-04 0.342E-04 0.375E-04
   -.511E+02 0.362E+00 0.463E+02   0.560E+02 0.972E-01 -.493E+02   -.495E+01 -.465E+00 0.294E+01   -.226E-04 0.272E-03 0.490E-03
   0.511E+02 -.349E+00 0.463E+02   -.560E+02 -.111E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.555E-03 -.794E-04 -.296E-03
   -.511E+02 -.353E+00 0.463E+02   0.561E+02 -.107E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   -.272E-03 -.291E-03 -.315E-03
   0.511E+02 0.352E+00 0.463E+02   -.561E+02 0.108E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.634E-03 0.141E-03 -.189E-03
   0.140E+03 0.201E+02 0.404E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.497E-04 0.118E-03 0.137E-03
   -.140E+03 -.201E+02 0.403E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.660E-03 -.411E-03 -.747E-03
   0.140E+03 -.201E+02 0.403E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.275E-03 -.510E-03 -.448E-03
   -.140E+03 0.201E+02 0.403E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.154E-03 0.169E-04 -.699E-04
   -.310E+02 0.553E+01 -.106E+01   0.303E+02 -.568E+01 0.944E+00   0.641E+00 0.147E+00 0.114E+00   0.250E-02 0.376E-03 0.258E-03
   0.310E+02 -.555E+01 -.113E+01   -.304E+02 0.569E+01 0.101E+01   -.642E+00 -.145E+00 0.116E+00   0.995E-04 0.907E-04 -.102E-03
   -.310E+02 -.553E+01 -.106E+01   0.304E+02 0.567E+01 0.943E+00   0.644E+00 -.145E+00 0.114E+00   -.104E-02 0.618E-04 0.270E-02
   0.310E+02 0.555E+01 -.113E+01   -.304E+02 -.569E+01 0.101E+01   -.642E+00 0.145E+00 0.116E+00   -.405E-04 -.234E-03 -.675E-03
 -----------------------------------------------------------------------------------------------
   0.722E-01 0.968E-01 -.871E+02   -.174E-12 -.295E-12 -.124E-12   -.849E-01 -.105E+00 0.869E+02   0.111E-01 0.741E-02 0.626E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.007772     -0.000956      0.002291
      5.85174      4.41008      7.77832         0.008364     -0.000800      0.003056
      7.23227      0.58482      2.05292        -0.008346     -0.000379      0.002649
      1.49040      7.06570      7.77832         0.008416      0.000802      0.002395
      1.17849      1.78907      2.03720        -0.002554      0.006238      0.002220
      7.54419      5.86146      7.76259         0.001984     -0.006410      0.002830
      5.53982      2.03619      2.03720        -0.001904     -0.006484      0.003057
      3.18285      5.61433      7.76259         0.002227      0.006447      0.001883
      3.88750      5.58035      0.47905        -0.016247     -0.002760      0.000587
      4.83517      2.07017      6.20445         0.001200     -0.001197     -0.001069
      8.24884      5.89543      0.47905        -0.001484     -0.001142     -0.000825
      0.47384      1.75509      6.20445         0.001722      0.001300     -0.001772
      2.19921      7.04183      0.44383         0.000446     -0.014342      0.001924
      6.52346      0.60869      6.16923        -0.002970      0.000266     -0.000716
      6.56055      4.43396      0.44383         0.002775      0.000145     -0.000549
      2.16213      3.21657      6.16923        -0.002953     -0.000210     -0.001422
      4.95944      4.93485      3.06032         0.002115     -0.004680     -0.005415
      3.76324      2.71567      8.78572        -0.002001      0.004328     -0.006493
      0.59810      6.54093      3.06032         0.000876      0.004957     -0.005405
      8.12457      1.10959      8.78572        -0.001926     -0.004471     -0.006050
      4.40000      4.87738      5.22096        -0.000139     -0.006215      0.002419
      4.32268      2.77314     10.94636         0.000066      0.006254      0.002589
      0.03866      6.59841      5.22096         0.000031      0.006222      0.003025
      8.68401      1.05212     10.94636         0.000258     -0.006271      0.001746
      2.37244      2.12406      1.73943         0.014836     -0.015974     -0.013984
      6.35023      5.52646      7.46483        -0.014543      0.016336     -0.013838
      6.73378      1.70120      1.73943         0.014560      0.016289     -0.013714
      1.98889      5.94933      7.46483        -0.014630     -0.016328     -0.014111
      2.81168      6.04831      0.95156        -0.053876     -0.061643      0.160024
      5.91099      1.60222      6.67695         0.005464      0.007463      0.013101
      7.17302      5.42748      0.95156        -0.004945      0.007529      0.013123
      1.54966      2.22304      6.67695         0.005478     -0.007495      0.013344
      4.70718      4.30298      4.13649        -0.000672      0.014472      0.004888
      4.01549      3.34754      9.86189         0.000845     -0.014317      0.005268
      0.34584      7.17281      4.13649        -0.001005     -0.014294      0.005753
      8.37683      0.47772      9.86189         0.000815      0.014434      0.005171
      2.98832      1.39735      1.17067        -0.000886      0.002258      0.000945
      5.73435      6.25318      6.89606         0.000994     -0.002183      0.001067
      7.34966      2.42791      1.17067        -0.000960     -0.002175      0.001083
      1.37301      5.22261      6.89606         0.001009      0.002199      0.001056
      2.37727      5.57205      1.86065         0.065626      0.074519     -0.155326
      6.34540      2.07847      7.57855        -0.000250     -0.001106     -0.000479
      6.73861      5.90374      1.85315         0.000298     -0.001127     -0.000482
      1.98406      1.74679      7.57855        -0.000248      0.001145     -0.000521
      4.76269      3.19589      4.11436        -0.000189      0.000947     -0.001228
      3.95998      4.45464      9.83976         0.000194     -0.001000     -0.001197
      0.40136      0.62937      4.11436        -0.000142     -0.000987     -0.001254
      8.32132      7.02115      9.83976         0.000212      0.000954     -0.001215
      0.71609      4.85159      3.46300        -0.001062      0.002230      0.001361
      8.00658      2.79893      9.18840         0.000761     -0.002353      0.001401
      5.07743      6.62420      3.46300        -0.000849     -0.002369      0.001310
      3.64524      1.02633      9.18840         0.000779      0.002638      0.001305
      0.74117      3.15247      3.13074        -0.002759      0.007528      0.007690
      7.98150      4.49805      8.85614         0.002860     -0.007603      0.007895
      5.10251      0.67279      3.13074        -0.002850     -0.007616      0.007855
      3.62016      6.97773      8.85614         0.002721      0.007391      0.007735
      1.38574      3.72703      4.60455        -0.002663      0.002643     -0.006871
      7.33694      3.92350     10.32994         0.002745     -0.002677     -0.006932
      5.74708      0.09823      4.60455        -0.002752     -0.002694     -0.007018
      2.97560      7.55229     10.32994         0.002864      0.002545     -0.007851
      7.95018      4.68042      4.99747         0.003611     -0.003811     -0.001582
      0.77249      2.97011     10.72287        -0.003615      0.003964     -0.001522
      3.58884      6.79537      4.99747         0.003680      0.003921     -0.001571
      5.13383      0.85515     10.72287        -0.003533     -0.003751     -0.001543
      8.13240      3.03149      5.17369        -0.000594      0.006753     -0.003852
      0.59027      4.61903     10.89909         0.000852     -0.006781     -0.003653
      3.77106      0.79377      5.17369        -0.000615     -0.006837     -0.003857
      4.95161      6.85675     10.89909         0.001053      0.007147     -0.004345
      0.63090      3.88174      3.88237         0.009272     -0.005460     -0.001275
      8.09177      3.76879      9.60776        -0.009233      0.005290     -0.001385
      4.99224      7.59405      3.88237         0.009208      0.005343     -0.001503
      3.73043      0.05648      9.60776        -0.009691     -0.005323     -0.000809
      8.04581      3.79255      4.47702        -0.010658     -0.004122      0.003259
      0.67686      3.85797     10.20242         0.010530      0.004173      0.003605
      3.68447      0.03271      4.47702        -0.010493      0.004238      0.003823
      5.03820      7.61781     10.20242         0.010642     -0.004432      0.003596
      4.72373      3.82033      1.26521         0.000469      0.000330     -0.001199
      3.99894      3.83020      6.99060        -0.000569     -0.000632     -0.001636
      0.36239      0.00493      1.26521         0.000362     -0.000907     -0.001162
      8.36028      7.64559      6.99060        -0.000640      0.000676     -0.001698
 -----------------------------------------------------------------------------------
    total drift:                               -0.001573     -0.000619     -0.158740


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62132108 eV

  energy  without entropy=     -482.63856686  energy(sigma->0) =     -482.62706967

 d Force =-0.3234800E-03[-0.606E-03,-0.409E-04]  d Energy =-0.3355775E-03 0.121E-04
 d Force = 0.2028406E+00[ 0.204E+00, 0.201E+00]  d Ewald  = 0.2028496E+00-0.898E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  39/ 66
  Displacement:        1/  2
  Total:              77/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.93: real time    0.93
     LOOP+:  cpu time   34.82: real time   34.89


----------------------------------------- Iteration   79(   1)  ---------------------------------------


    POTLOK:  cpu time    0.04: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.18: real time    5.18
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.30: real time    5.32

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.2796877E-03  (-0.5223776E-02)
 number of electron     312.0020645 magnetization 
 augmentation part       51.5869766 magnetization 

 Broyden mixing:
  rms(total) = 0.13084E-01    rms(broyden)= 0.13076E-01
  rms(prec ) = 0.15146E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.72605376
  -Hartree energ DENC   =    -10132.65946916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33821173
  PAW double counting   =     28139.91091470   -28901.04921677
  entropy T*S    EENTRO =         0.01724097
  eigenvalues    EBANDS =     -2544.84242700
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62160081 eV

  energy without entropy =     -482.63884178  energy(sigma->0) =     -482.62734780


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   79(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.40: real time    5.41
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.48: real time    5.50

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.1980107E-03  (-0.7532706E-04)
 number of electron     312.0020644 magnetization 
 augmentation part       51.5875966 magnetization 

 Broyden mixing:
  rms(total) = 0.70613E-02    rms(broyden)= 0.70601E-02
  rms(prec ) = 0.79845E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7096
  1.7096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.72605376
  -Hartree energ DENC   =    -10132.72672544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34305652
  PAW double counting   =     28141.79589454   -28902.93375306
  entropy T*S    EENTRO =         0.01725285
  eigenvalues    EBANDS =     -2544.78027293
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62140280 eV

  energy without entropy =     -482.63865565  energy(sigma->0) =     -482.62715375


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   79(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.76: real time    5.76
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.84: real time    5.85

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) : 0.5317258E-04  (-0.1631489E-04)
 number of electron     312.0020644 magnetization 
 augmentation part       51.5872823 magnetization 

 Broyden mixing:
  rms(total) = 0.20371E-02    rms(broyden)= 0.20361E-02
  rms(prec ) = 0.22813E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5002
  0.9151  2.0853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.72605376
  -Hartree energ DENC   =    -10132.83894045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35046737
  PAW double counting   =     28142.98416317   -28904.12782473
  entropy T*S    EENTRO =         0.01723196
  eigenvalues    EBANDS =     -2544.66959167
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62134963 eV

  energy without entropy =     -482.63858159  energy(sigma->0) =     -482.62709362


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   79(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.47: real time    5.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.55: real time    5.56

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.4435769E-06  (-0.3221885E-05)
 number of electron     312.0020644 magnetization 
 augmentation part       51.5872521 magnetization 

 Broyden mixing:
  rms(total) = 0.10151E-02    rms(broyden)= 0.10149E-02
  rms(prec ) = 0.11326E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4406
  2.2004  1.0606  1.0606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.72605376
  -Hartree energ DENC   =    -10132.84882046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35120402
  PAW double counting   =     28143.43608749   -28904.57988549
  entropy T*S    EENTRO =         0.01723223
  eigenvalues    EBANDS =     -2544.66031258
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62135007 eV

  energy without entropy =     -482.63858230  energy(sigma->0) =     -482.62709415


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   79(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.04: real time    6.05
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.08: real time    6.10

 eigenvalue-minimisations  :  5232
 total energy-change (2. order) : 0.6601081E-06  (-0.4682488E-06)
 number of electron     312.0020644 magnetization 
 augmentation part       51.5872521 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.72605376
  -Hartree energ DENC   =    -10132.84050196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35068108
  PAW double counting   =     28143.72731364   -28904.87064964
  entropy T*S    EENTRO =         0.01723658
  eigenvalues    EBANDS =     -2544.66857383
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62134941 eV

  energy without entropy =     -482.63858600  energy(sigma->0) =     -482.62709494


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8693
   2-  1s   -505.8693
   3-  1s   -505.8694
   4-  1s   -505.8693
   5-  1s   -506.0269
   6-  1s   -506.0270
   7-  1s   -506.0271
   8-  1s   -506.0270
   9-  1s   -506.0308
  10-  1s   -506.0321
  11-  1s   -506.0320
  12-  1s   -506.0321
  13-  1s   -506.1453
  14-  1s   -506.1470
  15-  1s   -506.1469
  16-  1s   -506.1469
  17-  1s   -505.9741
  18-  1s   -505.9740
  19-  1s   -505.9737
  20-  1s   -505.9740
  21-  1s   -505.9163
  22-  1s   -505.9163
  23-  1s   -505.9162
  24-  1s   -505.9163
  25-  1s   -267.2575
  26-  1s   -267.2573
  27-  1s   -267.2576
  28-  1s   -267.2573
  29-  1s   -267.3595
  30-  1s   -267.3741
  31-  1s   -267.3743
  32-  1s   -267.3741
  33-  1s   -267.2752
  34-  1s   -267.2753
  35-  1s   -267.2751
  36-  1s   -267.2752
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3143
  70-  1s   -378.3146
  71-  1s   -378.3146
  72-  1s   -378.3139
  73-  1s   -376.6140
  74-  1s   -376.6144
  75-  1s   -376.6143
  76-  1s   -376.6133
  77-  1s  -9518.5427  2s  -1151.9868  2p   -997.6370  3s   -123.5714  3p    -77.7687
     
  78-  1s  -9518.5436  2s  -1151.9876  2p   -997.6379  3s   -123.5719  3p    -77.7693
     
  79-  1s  -9518.5427  2s  -1151.9867  2p   -997.6370  3s   -123.5713  3p    -77.7687
     
  80-  1s  -9518.5436  2s  -1151.9876  2p   -997.6379  3s   -123.5719  3p    -77.7692
     

 E-fermi :  -0.6833     XC(G=0):  -8.6682     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0696      2.00000
      2     -22.0261      2.00000
      3     -21.9418      2.00000
      4     -21.9399      2.00000
      5     -21.8684      2.00000
      6     -21.8677      2.00000
      7     -21.8351      2.00000
      8     -21.8231      2.00000
      9     -21.8086      2.00000
     10     -21.7901      2.00000
     11     -21.7844      2.00000
     12     -21.7673      2.00000
     13     -20.0416      2.00000
     14     -20.0344      2.00000
     15     -20.0316      2.00000
     16     -20.0310      2.00000
     17     -19.8457      2.00000
     18     -19.7950      2.00000
     19     -19.6584      2.00000
     20     -19.6540      2.00000
     21     -19.5994      2.00000
     22     -19.5810      2.00000
     23     -19.5561      2.00000
     24     -19.5425      2.00000
     25     -19.5183      2.00000
     26     -19.4684      2.00000
     27     -19.4674      2.00000
     28     -19.4651      2.00000
     29     -14.4693      2.00000
     30     -14.4683      2.00000
     31     -14.4616      2.00000
     32     -14.4608      2.00000
     33      -9.9390      2.00000
     34      -9.8867      2.00000
     35      -9.8664      2.00000
     36      -9.8070      2.00000
     37      -9.7418      2.00000
     38      -9.6714      2.00000
     39      -9.6000      2.00000
     40      -9.5930      2.00000
     41      -9.2721      2.00000
     42      -9.1528      2.00000
     43      -9.1303      2.00000
     44      -9.0413      2.00000
     45      -8.5987      2.00000
     46      -8.5969      2.00000
     47      -8.5919      2.00000
     48      -8.5710      2.00000
     49      -8.5243      2.00000
     50      -8.5221      2.00000
     51      -8.2624      2.00000
     52      -8.2461      2.00000
     53      -8.2327      2.00000
     54      -8.2251      2.00000
     55      -7.8153      2.00000
     56      -7.6460      2.00000
     57      -7.6288      2.00000
     58      -7.6099      2.00000
     59      -7.5383      2.00000
     60      -7.4435      2.00000
     61      -7.4305      2.00000
     62      -7.4204      2.00000
     63      -7.3523      2.00000
     64      -7.3364      2.00000
     65      -7.1528      2.00000
     66      -7.1369      2.00000
     67      -7.1293      2.00000
     68      -7.0486      2.00000
     69      -6.8059      2.00000
     70      -6.7701      2.00000
     71      -6.7394      2.00000
     72      -6.7287      2.00000
     73      -6.6529      2.00000
     74      -6.5500      2.00000
     75      -6.4864      2.00000
     76      -6.3982      2.00000
     77      -6.2659      2.00000
     78      -6.2071      2.00000
     79      -6.1104      2.00000
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     81      -6.0537      2.00000
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     90      -5.4483      2.00000
     91      -5.4179      2.00000
     92      -5.4025      2.00000
     93      -5.3017      2.00000
     94      -5.2340      2.00000
     95      -5.1432      2.00000
     96      -5.0658      2.00000
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    114      -3.8960      2.00000
    115      -3.7725      2.00000
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    117      -3.7468      2.00000
    118      -3.3498      2.00000
    119      -2.9820      2.00000
    120      -2.8444      2.00000
    121      -2.8107      2.00000
    122      -2.7218      2.00000
    123      -2.6723      2.00000
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    126      -2.5053      2.00000
    127      -2.4767      2.00000
    128      -2.4441      2.00000
    129      -2.3612      2.00000
    130      -2.3131      2.00000
    131      -2.2925      2.00000
    132      -2.2894      2.00000
    133      -2.2027      2.00000
    134      -2.1681      2.00000
    135      -2.1078      2.00000
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    139      -1.8705      2.00000
    140      -1.8647      2.00000
    141      -1.8270      2.00000
    142      -1.6540      2.00000
    143      -1.6420      2.00000
    144      -1.6304      2.00000
    145      -1.3528      2.00000
    146      -1.3067      2.00000
    147      -1.3060      2.00000
    148      -1.2426      2.00000
    149      -1.2415      2.00000
    150      -1.2144      2.00000
    151      -1.1646      2.00000
    152      -1.0576      2.00000
    153      -1.0276      2.00001
    154      -0.8157      2.06830
    155      -0.7469      1.87124
    156      -0.6972      1.23192
    157       3.5923      0.00000
    158       3.6313      0.00000
    159       3.6912      0.00000
    160       3.7626      0.00000
    161       3.7823      0.00000
    162       3.8888      0.00000
    163       4.0240      0.00000
    164       4.0728      0.00000
    165       4.1128      0.00000
    166       4.1258      0.00000
    167       4.2115      0.00000
    168       4.3916      0.00000
    169       4.6191      0.00000
    170       5.1040      0.00000
    171       5.7019      0.00000
    172       5.8627      0.00000
    173       6.0761      0.00000
    174       6.1393      0.00000
    175       6.3219      0.00000
    176       6.3985      0.00000
    177       6.5796      0.00000
    178       6.5968      0.00000
    179       6.7149      0.00000
    180       6.7669      0.00000
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    182       7.1128      0.00000
    183       7.1332      0.00000
    184       7.4114      0.00000
    185       7.4693      0.00000
    186       7.6096      0.00000
    187       7.7297      0.00000
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    198       8.7087      0.00000
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    200       8.7651      0.00000
    201       8.9248      0.00000
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    203       9.2602      0.00000
    204       9.2763      0.00000
    205       9.2809      0.00000
    206       9.3797      0.00000
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    210       9.7473      0.00000
    211       9.7606      0.00000
    212       9.9046      0.00000
    213       9.9975      0.00000
    214      10.1739      0.00000
    215      10.1802      0.00000
    216      10.1926      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0434      2.00000
      2     -22.0049      2.00000
      3     -21.9830      2.00000
      4     -21.9605      2.00000
      5     -21.8562      2.00000
      6     -21.8538      2.00000
      7     -21.8361      2.00000
      8     -21.8296      2.00000
      9     -21.8070      2.00000
     10     -21.7998      2.00000
     11     -21.7816      2.00000
     12     -21.7717      2.00000
     13     -20.0387      2.00000
     14     -20.0341      2.00000
     15     -20.0334      2.00000
     16     -20.0317      2.00000
     17     -19.8037      2.00000
     18     -19.7601      2.00000
     19     -19.7128      2.00000
     20     -19.6908      2.00000
     21     -19.5783      2.00000
     22     -19.5606      2.00000
     23     -19.5501      2.00000
     24     -19.5419      2.00000
     25     -19.5153      2.00000
     26     -19.4889      2.00000
     27     -19.4733      2.00000
     28     -19.4719      2.00000
     29     -14.4674      2.00000
     30     -14.4662      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9232      2.00000
     34      -9.8935      2.00000
     35      -9.8416      2.00000
     36      -9.8116      2.00000
     37      -9.7203      2.00000
     38      -9.6574      2.00000
     39      -9.6441      2.00000
     40      -9.6200      2.00000
     41      -9.2408      2.00000
     42      -9.1826      2.00000
     43      -9.0578      2.00000
     44      -9.0265      2.00000
     45      -8.6124      2.00000
     46      -8.6029      2.00000
     47      -8.5884      2.00000
     48      -8.5784      2.00000
     49      -8.4781      2.00000
     50      -8.4179      2.00000
     51      -8.3005      2.00000
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     53      -8.2443      2.00000
     54      -8.1914      2.00000
     55      -8.1115      2.00000
     56      -7.9658      2.00000
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     59      -7.4526      2.00000
     60      -7.4198      2.00000
     61      -7.4184      2.00000
     62      -7.3914      2.00000
     63      -7.3869      2.00000
     64      -7.3551      2.00000
     65      -7.1430      2.00000
     66      -7.1298      2.00000
     67      -7.0800      2.00000
     68      -7.0574      2.00000
     69      -6.7839      2.00000
     70      -6.7304      2.00000
     71      -6.6842      2.00000
     72      -6.6362      2.00000
     73      -6.5888      2.00000
     74      -6.5633      2.00000
     75      -6.4228      2.00000
     76      -6.3956      2.00000
     77      -6.3064      2.00000
     78      -6.2468      2.00000
     79      -6.2127      2.00000
     80      -6.1388      2.00000
     81      -5.9829      2.00000
     82      -5.8488      2.00000
     83      -5.8425      2.00000
     84      -5.7271      2.00000
     85      -5.6901      2.00000
     86      -5.6156      2.00000
     87      -5.5824      2.00000
     88      -5.5567      2.00000
     89      -5.5081      2.00000
     90      -5.4914      2.00000
     91      -5.4291      2.00000
     92      -5.4173      2.00000
     93      -5.1949      2.00000
     94      -5.1613      2.00000
     95      -5.1485      2.00000
     96      -5.0746      2.00000
     97      -4.8652      2.00000
     98      -4.8113      2.00000
     99      -4.7857      2.00000
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    153      -0.9926      2.00011
    154      -0.9057      2.00727
    155      -0.8504      2.03970
    156      -0.8218      2.06460
    157       3.6023      0.00000
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    200       8.9030      0.00000
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    211       9.9644      0.00000
    212      10.0210      0.00000
    213      10.0675      0.00000
    214      10.0993      0.00000
    215      10.1439      0.00000
    216      10.1594      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0390      2.00000
      2     -22.0119      2.00000
      3     -21.9328      2.00000
      4     -21.9313      2.00000
      5     -21.9005      2.00000
      6     -21.8937      2.00000
      7     -21.8296      2.00000
      8     -21.8239      2.00000
      9     -21.8069      2.00000
     10     -21.7993      2.00000
     11     -21.7889      2.00000
     12     -21.7740      2.00000
     13     -20.0365      2.00000
     14     -20.0327      2.00000
     15     -20.0319      2.00000
     16     -20.0317      2.00000
     17     -19.8130      2.00000
     18     -19.7781      2.00000
     19     -19.6554      2.00000
     20     -19.6462      2.00000
     21     -19.6374      2.00000
     22     -19.6327      2.00000
     23     -19.5344      2.00000
     24     -19.5309      2.00000
     25     -19.4988      2.00000
     26     -19.4781      2.00000
     27     -19.4732      2.00000
     28     -19.4712      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4631      2.00000
     32     -14.4626      2.00000
     33      -9.8487      2.00000
     34      -9.7972      2.00000
     35      -9.7754      2.00000
     36      -9.7113      2.00000
     37      -9.6745      2.00000
     38      -9.6383      2.00000
     39      -9.5739      2.00000
     40      -9.5283      2.00000
     41      -9.4237      2.00000
     42      -9.2932      2.00000
     43      -9.2451      2.00000
     44      -9.2048      2.00000
     45      -8.7075      2.00000
     46      -8.6969      2.00000
     47      -8.5784      2.00000
     48      -8.5750      2.00000
     49      -8.4452      2.00000
     50      -8.4294      2.00000
     51      -8.2650      2.00000
     52      -8.2585      2.00000
     53      -8.2122      2.00000
     54      -8.1851      2.00000
     55      -8.0548      2.00000
     56      -7.9389      2.00000
     57      -7.5548      2.00000
     58      -7.5187      2.00000
     59      -7.4894      2.00000
     60      -7.4628      2.00000
     61      -7.4236      2.00000
     62      -7.3800      2.00000
     63      -7.3592      2.00000
     64      -7.3427      2.00000
     65      -7.1018      2.00000
     66      -7.0996      2.00000
     67      -7.0729      2.00000
     68      -7.0377      2.00000
     69      -6.7313      2.00000
     70      -6.6751      2.00000
     71      -6.6706      2.00000
     72      -6.6223      2.00000
     73      -6.5951      2.00000
     74      -6.5838      2.00000
     75      -6.4892      2.00000
     76      -6.4871      2.00000
     77      -6.3051      2.00000
     78      -6.3007      2.00000
     79      -6.2252      2.00000
     80      -6.2187      2.00000
     81      -6.0021      2.00000
     82      -5.9203      2.00000
     83      -5.7782      2.00000
     84      -5.7512      2.00000
     85      -5.6539      2.00000
     86      -5.5926      2.00000
     87      -5.5796      2.00000
     88      -5.5471      2.00000
     89      -5.5110      2.00000
     90      -5.4607      2.00000
     91      -5.4117      2.00000
     92      -5.3730      2.00000
     93      -5.2123      2.00000
     94      -5.1967      2.00000
     95      -5.0997      2.00000
     96      -5.0974      2.00000
     97      -4.8521      2.00000
     98      -4.8306      2.00000
     99      -4.7711      2.00000
    100      -4.7235      2.00000
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    106      -4.5125      2.00000
    107      -4.4852      2.00000
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    157       3.5482      0.00000
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    198       8.6671      0.00000
    199       8.8134      0.00000
    200       8.8996      0.00000
    201       8.9013      0.00000
    202       9.0846      0.00000
    203       9.1813      0.00000
    204       9.2045      0.00000
    205       9.2551      0.00000
    206       9.4735      0.00000
    207       9.5545      0.00000
    208       9.6827      0.00000
    209       9.7517      0.00000
    210       9.8052      0.00000
    211       9.8843      0.00000
    212       9.9220      0.00000
    213       9.9912      0.00000
    214      10.0901      0.00000
    215      10.1249      0.00000
    216      10.2171      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9661      2.00000
      4     -21.9526      2.00000
      5     -21.8782      2.00000
      6     -21.8761      2.00000
      7     -21.8426      2.00000
      8     -21.8355      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7759      2.00000
     13     -20.0353      2.00000
     14     -20.0331      2.00000
     15     -20.0321      2.00000
     16     -20.0316      2.00000
     17     -19.7781      2.00000
     18     -19.7493      2.00000
     19     -19.6998      2.00000
     20     -19.6827      2.00000
     21     -19.6025      2.00000
     22     -19.6015      2.00000
     23     -19.5472      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5008      2.00000
     27     -19.4688      2.00000
     28     -19.4640      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8404      2.00000
     34      -9.8063      2.00000
     35      -9.7566      2.00000
     36      -9.7216      2.00000
     37      -9.6386      2.00000
     38      -9.6269      2.00000
     39      -9.5854      2.00000
     40      -9.5610      2.00000
     41      -9.3862      2.00000
     42      -9.2989      2.00000
     43      -9.2670      2.00000
     44      -9.2215      2.00000
     45      -8.7181      2.00000
     46      -8.7063      2.00000
     47      -8.5848      2.00000
     48      -8.5762      2.00000
     49      -8.4117      2.00000
     50      -8.3602      2.00000
     51      -8.3028      2.00000
     52      -8.2777      2.00000
     53      -8.2116      2.00000
     54      -8.1360      2.00000
     55      -8.1144      2.00000
     56      -7.9869      2.00000
     57      -7.5396      2.00000
     58      -7.5208      2.00000
     59      -7.4928      2.00000
     60      -7.4700      2.00000
     61      -7.3992      2.00000
     62      -7.3765      2.00000
     63      -7.3637      2.00000
     64      -7.3450      2.00000
     65      -7.0981      2.00000
     66      -7.0908      2.00000
     67      -7.0758      2.00000
     68      -7.0474      2.00000
     69      -6.7523      2.00000
     70      -6.6885      2.00000
     71      -6.6775      2.00000
     72      -6.6448      2.00000
     73      -6.5743      2.00000
     74      -6.5550      2.00000
     75      -6.4767      2.00000
     76      -6.4299      2.00000
     77      -6.3230      2.00000
     78      -6.3091      2.00000
     79      -6.2452      2.00000
     80      -6.2019      2.00000
     81      -5.9885      2.00000
     82      -5.9264      2.00000
     83      -5.8110      2.00000
     84      -5.7785      2.00000
     85      -5.6412      2.00000
     86      -5.6085      2.00000
     87      -5.5739      2.00000
     88      -5.5395      2.00000
     89      -5.5034      2.00000
     90      -5.4849      2.00000
     91      -5.4171      2.00000
     92      -5.3655      2.00000
     93      -5.2238      2.00000
     94      -5.1643      2.00000
     95      -5.1191      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7761      2.00000
    100      -4.7384      2.00000
    101      -4.6968      2.00000
    102      -4.6695      2.00000
    103      -4.6253      2.00000
    104      -4.6130      2.00000
    105      -4.5835      2.00000
    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4261      2.00000
    109      -4.2660      2.00000
    110      -4.2482      2.00000
    111      -4.2408      2.00000
    112      -4.2166      2.00000
    113      -4.1152      2.00000
    114      -4.0410      2.00000
    115      -4.0112      2.00000
    116      -3.8821      2.00000
    117      -3.3345      2.00000
    118      -3.1310      2.00000
    119      -2.9357      2.00000
    120      -2.8811      2.00000
    121      -2.8042      2.00000
    122      -2.7640      2.00000
    123      -2.6222      2.00000
    124      -2.5358      2.00000
    125      -2.4784      2.00000
    126      -2.4232      2.00000
    127      -2.3660      2.00000
    128      -2.3339      2.00000
    129      -2.2976      2.00000
    130      -2.2732      2.00000
    131      -2.2434      2.00000
    132      -2.2125      2.00000
    133      -2.1746      2.00000
    134      -2.1126      2.00000
    135      -2.0782      2.00000
    136      -2.0487      2.00000
    137      -2.0134      2.00000
    138      -1.9912      2.00000
    139      -1.9612      2.00000
    140      -1.9288      2.00000
    141      -1.8621      2.00000
    142      -1.8006      2.00000
    143      -1.7551      2.00000
    144      -1.7397      2.00000
    145      -1.4828      2.00000
    146      -1.4485      2.00000
    147      -1.3480      2.00000
    148      -1.2882      2.00000
    149      -1.2337      2.00000
    150      -1.1692      2.00000
    151      -1.1343      2.00000
    152      -1.1053      2.00000
    153      -0.9557      2.00080
    154      -0.8918      2.01202
    155      -0.8304      2.05784
    156      -0.7745      2.02668
    157       3.5954      0.00000
    158       3.6403      0.00000
    159       3.7016      0.00000
    160       3.7616      0.00000
    161       3.8253      0.00000
    162       3.8752      0.00000
    163       3.9049      0.00000
    164       3.9478      0.00000
    165       4.1304      0.00000
    166       4.2147      0.00000
    167       4.2621      0.00000
    168       4.3309      0.00000
    169       5.0676      0.00000
    170       5.4354      0.00000
    171       5.5038      0.00000
    172       5.7121      0.00000
    173       5.8474      0.00000
    174       5.9915      0.00000
    175       6.0468      0.00000
    176       6.1669      0.00000
    177       6.3459      0.00000
    178       6.3976      0.00000
    179       6.4626      0.00000
    180       6.6039      0.00000
    181       7.0565      0.00000
    182       7.1063      0.00000
    183       7.2692      0.00000
    184       7.3402      0.00000
    185       7.6675      0.00000
    186       7.7633      0.00000
    187       7.8539      0.00000
    188       7.9513      0.00000
    189       8.0371      0.00000
    190       8.0702      0.00000
    191       8.1419      0.00000
    192       8.2212      0.00000
    193       8.3418      0.00000
    194       8.3693      0.00000
    195       8.4305      0.00000
    196       8.4805      0.00000
    197       8.6131      0.00000
    198       8.6650      0.00000
    199       8.8277      0.00000
    200       8.9445      0.00000
    201       9.0523      0.00000
    202       9.1148      0.00000
    203       9.1682      0.00000
    204       9.2753      0.00000
    205       9.3039      0.00000
    206       9.4137      0.00000
    207       9.5107      0.00000
    208       9.5725      0.00000
    209       9.6624      0.00000
    210       9.7462      0.00000
    211       9.8151      0.00000
    212       9.8997      0.00000
    213       9.9866      0.00000
    214      10.0337      0.00000
    215      10.1085      0.00000
    216      10.1514      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0434      2.00000
      2     -22.0049      2.00000
      3     -21.9830      2.00000
      4     -21.9605      2.00000
      5     -21.8562      2.00000
      6     -21.8538      2.00000
      7     -21.8361      2.00000
      8     -21.8296      2.00000
      9     -21.8070      2.00000
     10     -21.7998      2.00000
     11     -21.7816      2.00000
     12     -21.7717      2.00000
     13     -20.0387      2.00000
     14     -20.0341      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8037      2.00000
     18     -19.7601      2.00000
     19     -19.7128      2.00000
     20     -19.6908      2.00000
     21     -19.5783      2.00000
     22     -19.5606      2.00000
     23     -19.5501      2.00000
     24     -19.5419      2.00000
     25     -19.5153      2.00000
     26     -19.4889      2.00000
     27     -19.4733      2.00000
     28     -19.4719      2.00000
     29     -14.4674      2.00000
     30     -14.4662      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9230      2.00000
     34      -9.8940      2.00000
     35      -9.8411      2.00000
     36      -9.8118      2.00000
     37      -9.7201      2.00000
     38      -9.6576      2.00000
     39      -9.6449      2.00000
     40      -9.6191      2.00000
     41      -9.2411      2.00000
     42      -9.1823      2.00000
     43      -9.0580      2.00000
     44      -9.0262      2.00000
     45      -8.6122      2.00000
     46      -8.6030      2.00000
     47      -8.5887      2.00000
     48      -8.5783      2.00000
     49      -8.4784      2.00000
     50      -8.4173      2.00000
     51      -8.3006      2.00000
     52      -8.2592      2.00000
     53      -8.2438      2.00000
     54      -8.1921      2.00000
     55      -8.1117      2.00000
     56      -7.9655      2.00000
     57      -7.5924      2.00000
     58      -7.5286      2.00000
     59      -7.4518      2.00000
     60      -7.4203      2.00000
     61      -7.4183      2.00000
     62      -7.3911      2.00000
     63      -7.3871      2.00000
     64      -7.3549      2.00000
     65      -7.1428      2.00000
     66      -7.1301      2.00000
     67      -7.0799      2.00000
     68      -7.0574      2.00000
     69      -6.7838      2.00000
     70      -6.7303      2.00000
     71      -6.6842      2.00000
     72      -6.6361      2.00000
     73      -6.5890      2.00000
     74      -6.5634      2.00000
     75      -6.4227      2.00000
     76      -6.3957      2.00000
     77      -6.3061      2.00000
     78      -6.2469      2.00000
     79      -6.2128      2.00000
     80      -6.1388      2.00000
     81      -5.9829      2.00000
     82      -5.8488      2.00000
     83      -5.8426      2.00000
     84      -5.7270      2.00000
     85      -5.6901      2.00000
     86      -5.6156      2.00000
     87      -5.5824      2.00000
     88      -5.5567      2.00000
     89      -5.5082      2.00000
     90      -5.4914      2.00000
     91      -5.4290      2.00000
     92      -5.4174      2.00000
     93      -5.1951      2.00000
     94      -5.1612      2.00000
     95      -5.1484      2.00000
     96      -5.0746      2.00000
     97      -4.8651      2.00000
     98      -4.8113      2.00000
     99      -4.7858      2.00000
    100      -4.6900      2.00000
    101      -4.6794      2.00000
    102      -4.6266      2.00000
    103      -4.6242      2.00000
    104      -4.5688      2.00000
    105      -4.5651      2.00000
    106      -4.5116      2.00000
    107      -4.4949      2.00000
    108      -4.4375      2.00000
    109      -4.2508      2.00000
    110      -4.2288      2.00000
    111      -4.1594      2.00000
    112      -4.1436      2.00000
    113      -4.1035      2.00000
    114      -4.0449      2.00000
    115      -4.0239      2.00000
    116      -3.9783      2.00000
    117      -3.6305      2.00000
    118      -3.2885      2.00000
    119      -3.2717      2.00000
    120      -3.1070      2.00000
    121      -2.6448      2.00000
    122      -2.6421      2.00000
    123      -2.5923      2.00000
    124      -2.5401      2.00000
    125      -2.4782      2.00000
    126      -2.4318      2.00000
    127      -2.3999      2.00000
    128      -2.3960      2.00000
    129      -2.3098      2.00000
    130      -2.2704      2.00000
    131      -2.2414      2.00000
    132      -2.2003      2.00000
    133      -2.1938      2.00000
    134      -2.1640      2.00000
    135      -2.1449      2.00000
    136      -2.1201      2.00000
    137      -2.0771      2.00000
    138      -2.0136      2.00000
    139      -1.9757      2.00000
    140      -1.8603      2.00000
    141      -1.8553      2.00000
    142      -1.7269      2.00000
    143      -1.6654      2.00000
    144      -1.6597      2.00000
    145      -1.3646      2.00000
    146      -1.2940      2.00000
    147      -1.2857      2.00000
    148      -1.2711      2.00000
    149      -1.1885      2.00000
    150      -1.1800      2.00000
    151      -1.0919      2.00000
    152      -1.0399      2.00001
    153      -0.9926      2.00011
    154      -0.9057      2.00728
    155      -0.8503      2.03971
    156      -0.8218      2.06459
    157       3.6023      0.00000
    158       3.6732      0.00000
    159       3.7480      0.00000
    160       3.8150      0.00000
    161       3.8478      0.00000
    162       3.8711      0.00000
    163       3.9505      0.00000
    164       3.9858      0.00000
    165       4.0917      0.00000
    166       4.1527      0.00000
    167       4.2195      0.00000
    168       4.3334      0.00000
    169       4.8232      0.00000
    170       5.2866      0.00000
    171       5.2945      0.00000
    172       5.6507      0.00000
    173       6.0320      0.00000
    174       6.0927      0.00000
    175       6.2634      0.00000
    176       6.3023      0.00000
    177       6.5863      0.00000
    178       6.6043      0.00000
    179       6.7466      0.00000
    180       6.8542      0.00000
    181       6.9324      0.00000
    182       7.0520      0.00000
    183       7.1398      0.00000
    184       7.2968      0.00000
    185       7.4429      0.00000
    186       7.5852      0.00000
    187       7.6268      0.00000
    188       7.8735      0.00000
    189       7.9655      0.00000
    190       7.9962      0.00000
    191       8.1638      0.00000
    192       8.1988      0.00000
    193       8.3453      0.00000
    194       8.4215      0.00000
    195       8.4655      0.00000
    196       8.5303      0.00000
    197       8.6294      0.00000
    198       8.7016      0.00000
    199       8.7916      0.00000
    200       8.9028      0.00000
    201       9.0030      0.00000
    202       9.1252      0.00000
    203       9.1625      0.00000
    204       9.2239      0.00000
    205       9.2470      0.00000
    206       9.2981      0.00000
    207       9.3242      0.00000
    208       9.5391      0.00000
    209       9.6534      0.00000
    210       9.7180      0.00000
    211       9.9642      0.00000
    212      10.0210      0.00000
    213      10.0680      0.00000
    214      10.1000      0.00000
    215      10.1430      0.00000
    216      10.1594      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9661      2.00000
      4     -21.9526      2.00000
      5     -21.8782      2.00000
      6     -21.8761      2.00000
      7     -21.8426      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7758      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0316      2.00000
     17     -19.7781      2.00000
     18     -19.7492      2.00000
     19     -19.6999      2.00000
     20     -19.6825      2.00000
     21     -19.6026      2.00000
     22     -19.6015      2.00000
     23     -19.5472      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5009      2.00000
     27     -19.4687      2.00000
     28     -19.4640      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8394      2.00000
     34      -9.8074      2.00000
     35      -9.7564      2.00000
     36      -9.7212      2.00000
     37      -9.6400      2.00000
     38      -9.6264      2.00000
     39      -9.5854      2.00000
     40      -9.5604      2.00000
     41      -9.3860      2.00000
     42      -9.2995      2.00000
     43      -9.2664      2.00000
     44      -9.2216      2.00000
     45      -8.7179      2.00000
     46      -8.7066      2.00000
     47      -8.5846      2.00000
     48      -8.5767      2.00000
     49      -8.4113      2.00000
     50      -8.3600      2.00000
     51      -8.3030      2.00000
     52      -8.2770      2.00000
     53      -8.2118      2.00000
     54      -8.1352      2.00000
     55      -8.1142      2.00000
     56      -7.9893      2.00000
     57      -7.5388      2.00000
     58      -7.5200      2.00000
     59      -7.4934      2.00000
     60      -7.4706      2.00000
     61      -7.3989      2.00000
     62      -7.3768      2.00000
     63      -7.3634      2.00000
     64      -7.3450      2.00000
     65      -7.0978      2.00000
     66      -7.0907      2.00000
     67      -7.0762      2.00000
     68      -7.0474      2.00000
     69      -6.7523      2.00000
     70      -6.6886      2.00000
     71      -6.6778      2.00000
     72      -6.6448      2.00000
     73      -6.5743      2.00000
     74      -6.5550      2.00000
     75      -6.4769      2.00000
     76      -6.4297      2.00000
     77      -6.3226      2.00000
     78      -6.3090      2.00000
     79      -6.2451      2.00000
     80      -6.2021      2.00000
     81      -5.9885      2.00000
     82      -5.9265      2.00000
     83      -5.8111      2.00000
     84      -5.7784      2.00000
     85      -5.6411      2.00000
     86      -5.6084      2.00000
     87      -5.5739      2.00000
     88      -5.5396      2.00000
     89      -5.5033      2.00000
     90      -5.4849      2.00000
     91      -5.4171      2.00000
     92      -5.3655      2.00000
     93      -5.2238      2.00000
     94      -5.1642      2.00000
     95      -5.1190      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7387      2.00000
    101      -4.6967      2.00000
    102      -4.6695      2.00000
    103      -4.6253      2.00000
    104      -4.6129      2.00000
    105      -4.5835      2.00000
    106      -4.5139      2.00000
    107      -4.4627      2.00000
    108      -4.4262      2.00000
    109      -4.2659      2.00000
    110      -4.2483      2.00000
    111      -4.2409      2.00000
    112      -4.2165      2.00000
    113      -4.1152      2.00000
    114      -4.0409      2.00000
    115      -4.0114      2.00000
    116      -3.8818      2.00000
    117      -3.3345      2.00000
    118      -3.1309      2.00000
    119      -2.9353      2.00000
    120      -2.8808      2.00000
    121      -2.8043      2.00000
    122      -2.7640      2.00000
    123      -2.6226      2.00000
    124      -2.5360      2.00000
    125      -2.4783      2.00000
    126      -2.4231      2.00000
    127      -2.3660      2.00000
    128      -2.3338      2.00000
    129      -2.2979      2.00000
    130      -2.2732      2.00000
    131      -2.2435      2.00000
    132      -2.2124      2.00000
    133      -2.1745      2.00000
    134      -2.1130      2.00000
    135      -2.0783      2.00000
    136      -2.0492      2.00000
    137      -2.0132      2.00000
    138      -1.9912      2.00000
    139      -1.9617      2.00000
    140      -1.9288      2.00000
    141      -1.8616      2.00000
    142      -1.8007      2.00000
    143      -1.7551      2.00000
    144      -1.7389      2.00000
    145      -1.4828      2.00000
    146      -1.4483      2.00000
    147      -1.3478      2.00000
    148      -1.2882      2.00000
    149      -1.2337      2.00000
    150      -1.1691      2.00000
    151      -1.1344      2.00000
    152      -1.1055      2.00000
    153      -0.9556      2.00081
    154      -0.8919      2.01199
    155      -0.8303      2.05793
    156      -0.7746      2.02713
    157       3.5953      0.00000
    158       3.6406      0.00000
    159       3.7012      0.00000
    160       3.7616      0.00000
    161       3.8257      0.00000
    162       3.8754      0.00000
    163       3.9045      0.00000
    164       3.9478      0.00000
    165       4.1306      0.00000
    166       4.2146      0.00000
    167       4.2620      0.00000
    168       4.3309      0.00000
    169       5.0677      0.00000
    170       5.4355      0.00000
    171       5.5030      0.00000
    172       5.7135      0.00000
    173       5.8476      0.00000
    174       5.9906      0.00000
    175       6.0467      0.00000
    176       6.1671      0.00000
    177       6.3466      0.00000
    178       6.3969      0.00000
    179       6.4620      0.00000
    180       6.6041      0.00000
    181       7.0567      0.00000
    182       7.1061      0.00000
    183       7.2697      0.00000
    184       7.3399      0.00000
    185       7.6676      0.00000
    186       7.7634      0.00000
    187       7.8532      0.00000
    188       7.9529      0.00000
    189       8.0368      0.00000
    190       8.0695      0.00000
    191       8.1415      0.00000
    192       8.2211      0.00000
    193       8.3433      0.00000
    194       8.3716      0.00000
    195       8.4288      0.00000
    196       8.4795      0.00000
    197       8.6131      0.00000
    198       8.6654      0.00000
    199       8.8267      0.00000
    200       8.9432      0.00000
    201       9.0530      0.00000
    202       9.1144      0.00000
    203       9.1691      0.00000
    204       9.2757      0.00000
    205       9.3041      0.00000
    206       9.4136      0.00000
    207       9.5109      0.00000
    208       9.5721      0.00000
    209       9.6617      0.00000
    210       9.7465      0.00000
    211       9.8150      0.00000
    212       9.8997      0.00000
    213       9.9865      0.00000
    214      10.0335      0.00000
    215      10.1096      0.00000
    216      10.1512      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0390      2.00000
      2     -22.0119      2.00000
      3     -21.9328      2.00000
      4     -21.9313      2.00000
      5     -21.9005      2.00000
      6     -21.8937      2.00000
      7     -21.8296      2.00000
      8     -21.8238      2.00000
      9     -21.8068      2.00000
     10     -21.7993      2.00000
     11     -21.7889      2.00000
     12     -21.7740      2.00000
     13     -20.0364      2.00000
     14     -20.0329      2.00000
     15     -20.0318      2.00000
     16     -20.0316      2.00000
     17     -19.8130      2.00000
     18     -19.7781      2.00000
     19     -19.6554      2.00000
     20     -19.6462      2.00000
     21     -19.6374      2.00000
     22     -19.6327      2.00000
     23     -19.5344      2.00000
     24     -19.5310      2.00000
     25     -19.4987      2.00000
     26     -19.4781      2.00000
     27     -19.4732      2.00000
     28     -19.4712      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4631      2.00000
     32     -14.4626      2.00000
     33      -9.8467      2.00000
     34      -9.7998      2.00000
     35      -9.7780      2.00000
     36      -9.7069      2.00000
     37      -9.6751      2.00000
     38      -9.6381      2.00000
     39      -9.5753      2.00000
     40      -9.5279      2.00000
     41      -9.4233      2.00000
     42      -9.2938      2.00000
     43      -9.2455      2.00000
     44      -9.2042      2.00000
     45      -8.7074      2.00000
     46      -8.6968      2.00000
     47      -8.5786      2.00000
     48      -8.5752      2.00000
     49      -8.4454      2.00000
     50      -8.4292      2.00000
     51      -8.2644      2.00000
     52      -8.2588      2.00000
     53      -8.2128      2.00000
     54      -8.1847      2.00000
     55      -8.0544      2.00000
     56      -7.9393      2.00000
     57      -7.5544      2.00000
     58      -7.5189      2.00000
     59      -7.4896      2.00000
     60      -7.4628      2.00000
     61      -7.4232      2.00000
     62      -7.3802      2.00000
     63      -7.3593      2.00000
     64      -7.3428      2.00000
     65      -7.1018      2.00000
     66      -7.0997      2.00000
     67      -7.0729      2.00000
     68      -7.0376      2.00000
     69      -6.7313      2.00000
     70      -6.6751      2.00000
     71      -6.6707      2.00000
     72      -6.6219      2.00000
     73      -6.5952      2.00000
     74      -6.5837      2.00000
     75      -6.4892      2.00000
     76      -6.4874      2.00000
     77      -6.3053      2.00000
     78      -6.3006      2.00000
     79      -6.2252      2.00000
     80      -6.2187      2.00000
     81      -6.0020      2.00000
     82      -5.9205      2.00000
     83      -5.7781      2.00000
     84      -5.7512      2.00000
     85      -5.6538      2.00000
     86      -5.5925      2.00000
     87      -5.5795      2.00000
     88      -5.5472      2.00000
     89      -5.5110      2.00000
     90      -5.4608      2.00000
     91      -5.4116      2.00000
     92      -5.3730      2.00000
     93      -5.2124      2.00000
     94      -5.1966      2.00000
     95      -5.0998      2.00000
     96      -5.0973      2.00000
     97      -4.8521      2.00000
     98      -4.8306      2.00000
     99      -4.7711      2.00000
    100      -4.7234      2.00000
    101      -4.6762      2.00000
    102      -4.6630      2.00000
    103      -4.6123      2.00000
    104      -4.5614      2.00000
    105      -4.5482      2.00000
    106      -4.5125      2.00000
    107      -4.4852      2.00000
    108      -4.4492      2.00000
    109      -4.2617      2.00000
    110      -4.2407      2.00000
    111      -4.2061      2.00000
    112      -4.2027      2.00000
    113      -4.1598      2.00000
    114      -4.0605      2.00000
    115      -4.0585      2.00000
    116      -4.0023      2.00000
    117      -3.4908      2.00000
    118      -3.2127      2.00000
    119      -3.0639      2.00000
    120      -2.9918      2.00000
    121      -2.6185      2.00000
    122      -2.6130      2.00000
    123      -2.5435      2.00000
    124      -2.5337      2.00000
    125      -2.4466      2.00000
    126      -2.4231      2.00000
    127      -2.4095      2.00000
    128      -2.3029      2.00000
    129      -2.3022      2.00000
    130      -2.2635      2.00000
    131      -2.2497      2.00000
    132      -2.1939      2.00000
    133      -2.1836      2.00000
    134      -2.1652      2.00000
    135      -2.1171      2.00000
    136      -2.1054      2.00000
    137      -2.0173      2.00000
    138      -2.0168      2.00000
    139      -1.9470      2.00000
    140      -1.9215      2.00000
    141      -1.8357      2.00000
    142      -1.8180      2.00000
    143      -1.7750      2.00000
    144      -1.7222      2.00000
    145      -1.4769      2.00000
    146      -1.4478      2.00000
    147      -1.2749      2.00000
    148      -1.2673      2.00000
    149      -1.1786      2.00000
    150      -1.1454      2.00000
    151      -1.0649      2.00000
    152      -1.0287      2.00001
    153      -1.0066      2.00005
    154      -0.8852      2.01505
    155      -0.8640      2.02834
    156      -0.8229      2.06387
    157       3.5481      0.00000
    158       3.5728      0.00000
    159       3.7212      0.00000
    160       3.7602      0.00000
    161       3.8018      0.00000
    162       3.8602      0.00000
    163       3.9230      0.00000
    164       3.9589      0.00000
    165       4.1966      0.00000
    166       4.2068      0.00000
    167       4.2894      0.00000
    168       4.3672      0.00000
    169       4.9104      0.00000
    170       5.3491      0.00000
    171       5.5832      0.00000
    172       5.7689      0.00000
    173       6.0298      0.00000
    174       6.1450      0.00000
    175       6.1586      0.00000
    176       6.3180      0.00000
    177       6.3366      0.00000
    178       6.4111      0.00000
    179       6.5729      0.00000
    180       6.7112      0.00000
    181       6.9492      0.00000
    182       6.9757      0.00000
    183       7.1242      0.00000
    184       7.1967      0.00000
    185       7.6632      0.00000
    186       7.6814      0.00000
    187       7.8118      0.00000
    188       7.9228      0.00000
    189       7.9362      0.00000
    190       8.0561      0.00000
    191       8.0914      0.00000
    192       8.1285      0.00000
    193       8.2228      0.00000
    194       8.2407      0.00000
    195       8.3938      0.00000
    196       8.5065      0.00000
    197       8.5410      0.00000
    198       8.6695      0.00000
    199       8.8132      0.00000
    200       8.8987      0.00000
    201       8.9022      0.00000
    202       9.0840      0.00000
    203       9.1813      0.00000
    204       9.2048      0.00000
    205       9.2536      0.00000
    206       9.4726      0.00000
    207       9.5546      0.00000
    208       9.6840      0.00000
    209       9.7522      0.00000
    210       9.8046      0.00000
    211       9.8852      0.00000
    212       9.9219      0.00000
    213       9.9910      0.00000
    214      10.0902      0.00000
    215      10.1251      0.00000
    216      10.2179      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9661      2.00000
      4     -21.9526      2.00000
      5     -21.8782      2.00000
      6     -21.8761      2.00000
      7     -21.8427      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7758      2.00000
     13     -20.0352      2.00000
     14     -20.0333      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.7781      2.00000
     18     -19.7492      2.00000
     19     -19.6999      2.00000
     20     -19.6825      2.00000
     21     -19.6026      2.00000
     22     -19.6015      2.00000
     23     -19.5472      2.00000
     24     -19.5450      2.00000
     25     -19.5062      2.00000
     26     -19.5009      2.00000
     27     -19.4687      2.00000
     28     -19.4640      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4633      2.00000
     33      -9.8364      2.00000
     34      -9.8098      2.00000
     35      -9.7624      2.00000
     36      -9.7154      2.00000
     37      -9.6397      2.00000
     38      -9.6265      2.00000
     39      -9.5864      2.00000
     40      -9.5600      2.00000
     41      -9.3855      2.00000
     42      -9.3007      2.00000
     43      -9.2669      2.00000
     44      -9.2207      2.00000
     45      -8.7179      2.00000
     46      -8.7064      2.00000
     47      -8.5846      2.00000
     48      -8.5769      2.00000
     49      -8.4115      2.00000
     50      -8.3600      2.00000
     51      -8.3030      2.00000
     52      -8.2772      2.00000
     53      -8.2111      2.00000
     54      -8.1356      2.00000
     55      -8.1143      2.00000
     56      -7.9892      2.00000
     57      -7.5386      2.00000
     58      -7.5195      2.00000
     59      -7.4938      2.00000
     60      -7.4708      2.00000
     61      -7.3993      2.00000
     62      -7.3760      2.00000
     63      -7.3638      2.00000
     64      -7.3452      2.00000
     65      -7.0979      2.00000
     66      -7.0907      2.00000
     67      -7.0761      2.00000
     68      -7.0473      2.00000
     69      -6.7525      2.00000
     70      -6.6887      2.00000
     71      -6.6778      2.00000
     72      -6.6446      2.00000
     73      -6.5745      2.00000
     74      -6.5544      2.00000
     75      -6.4768      2.00000
     76      -6.4300      2.00000
     77      -6.3225      2.00000
     78      -6.3091      2.00000
     79      -6.2452      2.00000
     80      -6.2021      2.00000
     81      -5.9884      2.00000
     82      -5.9265      2.00000
     83      -5.8111      2.00000
     84      -5.7785      2.00000
     85      -5.6411      2.00000
     86      -5.6084      2.00000
     87      -5.5739      2.00000
     88      -5.5396      2.00000
     89      -5.5034      2.00000
     90      -5.4849      2.00000
     91      -5.4171      2.00000
     92      -5.3655      2.00000
     93      -5.2238      2.00000
     94      -5.1641      2.00000
     95      -5.1190      2.00000
     96      -5.1048      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7765      2.00000
    100      -4.7385      2.00000
    101      -4.6967      2.00000
    102      -4.6694      2.00000
    103      -4.6253      2.00000
    104      -4.6129      2.00000
    105      -4.5835      2.00000
    106      -4.5139      2.00000
    107      -4.4627      2.00000
    108      -4.4262      2.00000
    109      -4.2660      2.00000
    110      -4.2482      2.00000
    111      -4.2408      2.00000
    112      -4.2166      2.00000
    113      -4.1152      2.00000
    114      -4.0410      2.00000
    115      -4.0113      2.00000
    116      -3.8818      2.00000
    117      -3.3344      2.00000
    118      -3.1310      2.00000
    119      -2.9353      2.00000
    120      -2.8809      2.00000
    121      -2.8043      2.00000
    122      -2.7640      2.00000
    123      -2.6225      2.00000
    124      -2.5358      2.00000
    125      -2.4783      2.00000
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    127      -2.3658      2.00000
    128      -2.3340      2.00000
    129      -2.2979      2.00000
    130      -2.2732      2.00000
    131      -2.2436      2.00000
    132      -2.2124      2.00000
    133      -2.1748      2.00000
    134      -2.1129      2.00000
    135      -2.0787      2.00000
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    137      -2.0134      2.00000
    138      -1.9910      2.00000
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    140      -1.9295      2.00000
    141      -1.8617      2.00000
    142      -1.8005      2.00000
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    146      -1.4486      2.00000
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    150      -1.1697      2.00000
    151      -1.1340      2.00000
    152      -1.1055      2.00000
    153      -0.9557      2.00080
    154      -0.8920      2.01197
    155      -0.8302      2.05799
    156      -0.7746      2.02708
    157       3.5952      0.00000
    158       3.6406      0.00000
    159       3.7013      0.00000
    160       3.7617      0.00000
    161       3.8255      0.00000
    162       3.8752      0.00000
    163       3.9049      0.00000
    164       3.9477      0.00000
    165       4.1303      0.00000
    166       4.2148      0.00000
    167       4.2621      0.00000
    168       4.3308      0.00000
    169       5.0677      0.00000
    170       5.4357      0.00000
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    172       5.7121      0.00000
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    175       6.0471      0.00000
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    184       7.3406      0.00000
    185       7.6648      0.00000
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    187       7.8545      0.00000
    188       7.9530      0.00000
    189       8.0388      0.00000
    190       8.0695      0.00000
    191       8.1421      0.00000
    192       8.2214      0.00000
    193       8.3414      0.00000
    194       8.3701      0.00000
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    196       8.4796      0.00000
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    198       8.6662      0.00000
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    200       8.9440      0.00000
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    203       9.1684      0.00000
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    206       9.4123      0.00000
    207       9.5109      0.00000
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    211       9.8150      0.00000
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    213       9.9867      0.00000
    214      10.0333      0.00000
    215      10.1087      0.00000
    216      10.1511      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9661      2.00000
      4     -21.9526      2.00000
      5     -21.8782      2.00000
      6     -21.8761      2.00000
      7     -21.8427      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7759      2.00000
     13     -20.0352      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.7781      2.00000
     18     -19.7493      2.00000
     19     -19.6998      2.00000
     20     -19.6827      2.00000
     21     -19.6025      2.00000
     22     -19.6015      2.00000
     23     -19.5473      2.00000
     24     -19.5450      2.00000
     25     -19.5062      2.00000
     26     -19.5009      2.00000
     27     -19.4688      2.00000
     28     -19.4640      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4633      2.00000
     33      -9.8368      2.00000
     34      -9.8106      2.00000
     35      -9.7603      2.00000
     36      -9.7167      2.00000
     37      -9.6384      2.00000
     38      -9.6264      2.00000
     39      -9.5867      2.00000
     40      -9.5606      2.00000
     41      -9.3862      2.00000
     42      -9.2992      2.00000
     43      -9.2679      2.00000
     44      -9.2206      2.00000
     45      -8.7178      2.00000
     46      -8.7063      2.00000
     47      -8.5852      2.00000
     48      -8.5762      2.00000
     49      -8.4124      2.00000
     50      -8.3597      2.00000
     51      -8.3026      2.00000
     52      -8.2774      2.00000
     53      -8.2115      2.00000
     54      -8.1374      2.00000
     55      -8.1133      2.00000
     56      -7.9870      2.00000
     57      -7.5397      2.00000
     58      -7.5200      2.00000
     59      -7.4934      2.00000
     60      -7.4705      2.00000
     61      -7.3995      2.00000
     62      -7.3761      2.00000
     63      -7.3633      2.00000
     64      -7.3452      2.00000
     65      -7.0978      2.00000
     66      -7.0909      2.00000
     67      -7.0761      2.00000
     68      -7.0472      2.00000
     69      -6.7523      2.00000
     70      -6.6884      2.00000
     71      -6.6777      2.00000
     72      -6.6447      2.00000
     73      -6.5746      2.00000
     74      -6.5550      2.00000
     75      -6.4766      2.00000
     76      -6.4299      2.00000
     77      -6.3224      2.00000
     78      -6.3095      2.00000
     79      -6.2454      2.00000
     80      -6.2018      2.00000
     81      -5.9884      2.00000
     82      -5.9265      2.00000
     83      -5.8112      2.00000
     84      -5.7785      2.00000
     85      -5.6411      2.00000
     86      -5.6085      2.00000
     87      -5.5738      2.00000
     88      -5.5395      2.00000
     89      -5.5035      2.00000
     90      -5.4849      2.00000
     91      -5.4170      2.00000
     92      -5.3655      2.00000
     93      -5.2238      2.00000
     94      -5.1644      2.00000
     95      -5.1190      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7763      2.00000
    100      -4.7384      2.00000
    101      -4.6968      2.00000
    102      -4.6694      2.00000
    103      -4.6253      2.00000
    104      -4.6129      2.00000
    105      -4.5836      2.00000
    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4261      2.00000
    109      -4.2659      2.00000
    110      -4.2483      2.00000
    111      -4.2409      2.00000
    112      -4.2165      2.00000
    113      -4.1151      2.00000
    114      -4.0410      2.00000
    115      -4.0112      2.00000
    116      -3.8821      2.00000
    117      -3.3344      2.00000
    118      -3.1310      2.00000
    119      -2.9356      2.00000
    120      -2.8812      2.00000
    121      -2.8042      2.00000
    122      -2.7640      2.00000
    123      -2.6224      2.00000
    124      -2.5356      2.00000
    125      -2.4784      2.00000
    126      -2.4232      2.00000
    127      -2.3659      2.00000
    128      -2.3338      2.00000
    129      -2.2977      2.00000
    130      -2.2731      2.00000
    131      -2.2434      2.00000
    132      -2.2125      2.00000
    133      -2.1746      2.00000
    134      -2.1130      2.00000
    135      -2.0783      2.00000
    136      -2.0485      2.00000
    137      -2.0134      2.00000
    138      -1.9910      2.00000
    139      -1.9610      2.00000
    140      -1.9289      2.00000
    141      -1.8617      2.00000
    142      -1.8010      2.00000
    143      -1.7559      2.00000
    144      -1.7389      2.00000
    145      -1.4830      2.00000
    146      -1.4483      2.00000
    147      -1.3480      2.00000
    148      -1.2883      2.00000
    149      -1.2338      2.00000
    150      -1.1694      2.00000
    151      -1.1341      2.00000
    152      -1.1053      2.00000
    153      -0.9558      2.00080
    154      -0.8919      2.01200
    155      -0.8303      2.05790
    156      -0.7745      2.02672
    157       3.5953      0.00000
    158       3.6404      0.00000
    159       3.7015      0.00000
    160       3.7614      0.00000
    161       3.8256      0.00000
    162       3.8756      0.00000
    163       3.9044      0.00000
    164       3.9477      0.00000
    165       4.1304      0.00000
    166       4.2146      0.00000
    167       4.2622      0.00000
    168       4.3308      0.00000
    169       5.0680      0.00000
    170       5.4354      0.00000
    171       5.5031      0.00000
    172       5.7115      0.00000
    173       5.8477      0.00000
    174       5.9914      0.00000
    175       6.0478      0.00000
    176       6.1682      0.00000
    177       6.3457      0.00000
    178       6.3970      0.00000
    179       6.4614      0.00000
    180       6.6050      0.00000
    181       7.0563      0.00000
    182       7.1066      0.00000
    183       7.2688      0.00000
    184       7.3401      0.00000
    185       7.6648      0.00000
    186       7.7648      0.00000
    187       7.8538      0.00000
    188       7.9516      0.00000
    189       8.0376      0.00000
    190       8.0710      0.00000
    191       8.1401      0.00000
    192       8.2239      0.00000
    193       8.3419      0.00000
    194       8.3693      0.00000
    195       8.4293      0.00000
    196       8.4794      0.00000
    197       8.6150      0.00000
    198       8.6658      0.00000
    199       8.8272      0.00000
    200       8.9440      0.00000
    201       9.0519      0.00000
    202       9.1146      0.00000
    203       9.1679      0.00000
    204       9.2755      0.00000
    205       9.3050      0.00000
    206       9.4126      0.00000
    207       9.5114      0.00000
    208       9.5724      0.00000
    209       9.6619      0.00000
    210       9.7464      0.00000
    211       9.8149      0.00000
    212       9.8998      0.00000
    213       9.9866      0.00000
    214      10.0336      0.00000
    215      10.1088      0.00000
    216      10.1512      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.875   1.710   0.000   2.585
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.633   0.046   0.000   0.679
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.949 131.268  39.663 249.880

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.51: real time    7.52
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.71985 -2965.02267 -3819.06628     0.09471    -0.27448    -0.16670
  Hartree  3196.61907  3661.21138  3275.00732    -0.03488    -0.08408    -0.03100
  E(xc)   -1437.41719 -1435.01765 -1436.89481     0.00035    -0.00001     0.00046
  Local   -3195.32022 -4500.31279 -3309.34546    -0.02882     0.30497     0.14871
  n-local  -948.40647  -979.45852  -965.29653    -0.00543     0.00966     0.00825
  augment   313.69526   319.30033   317.86040     0.00152    -0.00182    -0.00136
  Kinetic  5261.28502  5254.34000  5293.46411     0.00249    -0.03195    -0.02573
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.92936     0.23382     0.92249     0.02993    -0.07771    -0.06737
  in kB       1.94858     0.49025     1.93417     0.06276    -0.16293    -0.14125
  external pressure =        1.46 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.478E-04 0.111E-02 -.116E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.587E-03 0.600E-04 0.186E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.991E-03 -.900E-03 -.173E-04
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.337E-04 -.318E-03 0.218E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   -.443E-03 -.113E-03 -.566E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.720E-04 -.517E-03 0.300E-03
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.837E-03 0.698E-03 0.174E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.366E-03 -.120E-03 0.729E-04
   -.759E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.363E+02 0.121E+02 0.195E+02   -.269E-02 -.217E-02 0.221E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.411E-03 -.415E-03 -.864E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.174E-02 -.378E-04 0.656E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.188E-03 0.347E-03 -.603E-03
   -.641E+02 -.754E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.195E-02 -.320E-02 0.251E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.379E-03 0.226E-03 -.819E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.158E-03 -.256E-03 0.623E-03
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.322E-03 -.166E-03 -.627E-03
   -.819E+02 -.160E+03 -.485E+01   0.912E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.111E-03 -.231E-03 -.125E-02
   0.820E+02 0.160E+03 -.483E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.427E-03 0.239E-03 0.638E-03
   -.820E+02 0.160E+03 -.484E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.379E-03 0.146E-03 -.166E-02
   0.820E+02 -.160E+03 -.483E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.964E-04 0.572E-03 0.736E-03
   0.997E+01 -.161E+03 0.415E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.339E+02   0.226E-03 0.310E-03 -.104E-02
   -.996E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   -.340E-03 0.110E-02 0.186E-02
   0.995E+01 0.161E+03 0.415E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   -.130E-03 -.224E-03 -.121E-02
   -.995E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.984E+01 -.245E+02 -.339E+02   0.503E-03 -.133E-04 0.167E-02
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.494E+01 0.395E+01   -.343E-03 0.803E-03 0.684E-04
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.663E-04 0.948E-04 -.215E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.246E-03 0.538E-04 0.882E-04
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.227E-03 -.361E-03 -.673E-04
   0.422E+02 0.385E+02 -.919E+02   -.452E+02 -.419E+02 0.982E+02   0.302E+01 0.345E+01 -.641E+01   -.245E-02 -.278E-02 0.130E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.251E-03 0.331E-04 -.183E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.685E-03 -.127E-03 -.745E-04
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.922E-04 0.551E-04 -.206E-04
   -.271E+02 0.110E+03 -.467E+01   0.274E+02 -.118E+03 0.453E+01   -.289E+00 0.777E+01 0.151E+00   0.109E-03 -.327E-04 -.760E-03
   0.271E+02 -.110E+03 -.467E+01   -.274E+02 0.118E+03 0.452E+01   0.289E+00 -.777E+01 0.151E+00   -.329E-03 0.259E-03 0.889E-03
   -.271E+02 -.110E+03 -.467E+01   0.274E+02 0.118E+03 0.452E+01   -.290E+00 -.777E+01 0.151E+00   -.124E-03 -.529E-04 -.932E-03
   0.271E+02 0.110E+03 -.467E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   0.192E-03 -.198E-04 0.761E-03
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.936E-04 0.108E-03 0.128E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.327E-05 -.441E-05 -.119E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.129E-03 0.127E-03 -.271E-05
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.483E-04 -.347E-04 -.279E-04
   0.204E+02 0.211E+02 -.460E+02   -.228E+02 -.237E+02 0.509E+02   0.227E+01 0.252E+01 -.473E+01   0.107E-03 0.640E-04 -.730E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.504E-04 0.702E-05 -.281E-05
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.680E-04 -.109E-04 -.201E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.289E-04 0.577E-04 0.324E-04
   -.709E+01 0.548E+02 -.744E+00   0.740E+01 -.604E+02 0.646E+00   -.312E+00 0.569E+01 0.946E-01   -.510E-05 -.114E-04 -.243E-03
   0.709E+01 -.548E+02 -.741E+00   -.740E+01 0.604E+02 0.643E+00   0.312E+00 -.569E+01 0.946E-01   -.103E-03 0.115E-04 0.294E-03
   -.709E+01 -.548E+02 -.743E+00   0.740E+01 0.604E+02 0.646E+00   -.312E+00 -.569E+01 0.946E-01   0.475E-05 -.171E-05 -.264E-03
   0.709E+01 0.548E+02 -.743E+00   -.740E+01 -.604E+02 0.645E+00   0.312E+00 0.569E+01 0.946E-01   0.713E-04 -.112E-03 0.282E-03
   -.117E+02 -.278E+02 0.234E+02   0.123E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.437E-04 0.102E-04 -.315E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.623E-04 0.497E-04 0.159E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.260E-04 -.224E-04 -.139E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.372E-04 0.345E-04 0.130E-03
   0.360E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   0.542E-04 -.326E-04 -.314E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.885E-04 -.453E-04 0.202E-03
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.743E-05 0.304E-04 -.109E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.895E-05 -.153E-04 0.158E-03
   -.389E+02 0.798E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.129E-04 -.230E-04 -.204E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.868E-04 0.459E-04 0.254E-03
   -.389E+02 -.800E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.357E-05 -.205E-04 -.190E-03
   0.389E+02 0.799E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.649E-04 -.552E-04 0.168E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.175E-04 0.381E-04 -.158E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.372E-04 0.145E-03 0.260E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.358E-04 -.535E-06 -.129E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.679E-05 -.124E-04 0.148E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.366E-04 0.207E-04 -.159E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.130E-03 0.898E-04 0.391E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.107E-04 -.150E-04 -.176E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.154E-05 -.659E-04 0.134E-03
   -.511E+02 0.332E+00 0.464E+02   0.561E+02 0.129E+00 -.493E+02   -.495E+01 -.466E+00 0.294E+01   -.839E-04 -.414E-04 -.120E-02
   0.511E+02 -.345E+00 0.464E+02   -.561E+02 -.115E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.419E-03 0.154E-03 0.109E-02
   -.511E+02 -.341E+00 0.463E+02   0.560E+02 -.120E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   0.206E-03 0.158E-04 -.737E-03
   0.511E+02 0.342E+00 0.464E+02   -.560E+02 0.118E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.208E-05 -.173E-03 0.112E-02
   0.140E+03 0.201E+02 0.404E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.119E-03 0.950E-04 -.894E-03
   -.140E+03 -.201E+02 0.405E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.308E-03 0.408E-03 0.148E-02
   0.140E+03 -.201E+02 0.405E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.490E-04 0.143E-03 -.735E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.292E-03 -.352E-03 0.719E-03
   -.310E+02 0.557E+01 -.116E+01   0.304E+02 -.571E+01 0.104E+01   0.642E+00 0.143E+00 0.117E+00   -.113E-02 0.112E-02 0.245E-03
   0.310E+02 -.555E+01 -.108E+01   -.304E+02 0.570E+01 0.966E+00   -.642E+00 -.145E+00 0.116E+00   -.133E-04 0.150E-03 -.937E-03
   -.310E+02 -.557E+01 -.116E+01   0.303E+02 0.571E+01 0.104E+01   0.639E+00 -.145E+00 0.117E+00   0.645E-03 -.109E-02 -.173E-03
   0.310E+02 0.555E+01 -.109E+01   -.304E+02 -.570E+01 0.972E+00   -.642E+00 0.145E+00 0.116E+00   -.302E-03 -.126E-03 -.628E-03
 -----------------------------------------------------------------------------------------------
   -.804E-01 -.102E+00 -.868E+02   -.188E-12 -.403E-12 -.145E-12   0.859E-01 0.108E+00 0.867E+02   -.536E-02 -.528E-02 0.169E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008810      0.002015      0.001691
      5.85174      4.41008      7.77832         0.008309     -0.000643      0.003011
      7.23227      0.58482      2.05292        -0.008511     -0.000222      0.002594
      1.49040      7.06570      7.77832         0.008398      0.000685      0.002331
      1.17849      1.78907      2.03720        -0.001863      0.006724      0.002004
      7.54419      5.86146      7.76259         0.001843     -0.006373      0.002767
      5.53982      2.03619      2.03720        -0.001855     -0.006610      0.003056
      3.18285      5.61433      7.76259         0.002083      0.006396      0.001869
      3.88750      5.58035      0.47905         0.011105      0.005473     -0.003452
      4.83517      2.07017      6.20445         0.001248     -0.001229     -0.000971
      8.24884      5.89543      0.47905        -0.001027     -0.001366     -0.000881
      0.47384      1.75509      6.20445         0.001859      0.001273     -0.001673
      2.19921      7.04183      0.44383         0.005498      0.013426     -0.004542
      6.52346      0.60869      6.16923        -0.003024      0.000336     -0.000662
      6.56055      4.43396      0.44383         0.003224      0.000574     -0.000303
      2.16213      3.21657      6.16923        -0.002995     -0.000334     -0.001303
      4.95944      4.93485      3.06032         0.001783     -0.004229     -0.005630
      3.76324      2.71567      8.78572        -0.001934      0.004725     -0.006324
      0.59810      6.54093      3.06032         0.003053      0.003908     -0.006240
      8.12457      1.10959      8.78572        -0.001932     -0.004584     -0.006027
      4.40000      4.87738      5.22096        -0.000152     -0.006362      0.002187
      4.32268      2.77314     10.94636         0.000022      0.006308      0.002067
      0.03866      6.59841      5.22096        -0.000122      0.006320      0.003089
      8.68401      1.05212     10.94636         0.000106     -0.006331      0.001471
      2.37244      2.12406      1.73943         0.014477     -0.016879     -0.014229
      6.35023      5.52646      7.46483        -0.014476      0.016234     -0.013729
      6.73378      1.70120      1.73943         0.014617      0.016291     -0.013789
      1.98889      5.94933      7.46483        -0.014546     -0.016209     -0.014055
      2.81168      6.04831      0.95156         0.046125      0.049846     -0.138654
      5.91099      1.60222      6.67695         0.005421      0.007410      0.013002
      7.17302      5.42748      0.95156        -0.005876      0.006873      0.013129
      1.54966      2.22304      6.67695         0.005385     -0.007417      0.013160
      4.70718      4.30298      4.13649        -0.000895      0.014598      0.005321
      4.01549      3.34754      9.86189         0.000890     -0.014733      0.005503
      0.34584      7.17281      4.13649        -0.000608     -0.014828      0.004690
      8.37683      0.47772      9.86189         0.000813      0.014629      0.005324
      2.98832      1.39735      1.17067        -0.001065      0.002117      0.001132
      5.73435      6.25318      6.89606         0.000996     -0.002192      0.001081
      7.34966      2.42791      1.17067        -0.001016     -0.002205      0.001081
      1.37301      5.22261      6.89606         0.000994      0.002211      0.001043
      2.37727      5.57205      1.84565        -0.068175     -0.075738      0.158270
      6.34540      2.07847      7.57855        -0.000296     -0.001140     -0.000521
      6.73861      5.90374      1.85315         0.000311     -0.001137     -0.000555
      1.98406      1.74679      7.57855        -0.000275      0.001140     -0.000544
      4.76269      3.19589      4.11436        -0.000160      0.000961     -0.001244
      3.95998      4.45464      9.83976         0.000223     -0.000930     -0.001241
      0.40136      0.62937      4.11436        -0.000226     -0.000935     -0.001187
      8.32132      7.02115      9.83976         0.000174      0.000977     -0.001247
      0.71609      4.85159      3.46300        -0.000379      0.002684      0.001420
      8.00658      2.79893      9.18840         0.000764     -0.002472      0.001379
      5.07743      6.62420      3.46300        -0.000637     -0.002437      0.001477
      3.64524      1.02633      9.18840         0.000700      0.002245      0.001460
      0.74117      3.15247      3.13074        -0.002831      0.007576      0.007944
      7.98150      4.49805      8.85614         0.002812     -0.007510      0.007805
      5.10251      0.67279      3.13074        -0.002798     -0.007527      0.007864
      3.62016      6.97773      8.85614         0.002891      0.007705      0.007849
      1.38574      3.72703      4.60455        -0.002730      0.002748     -0.007044
      7.33694      3.92350     10.32994         0.002697     -0.002667     -0.006899
      5.74708      0.09823      4.60455        -0.002675     -0.002683     -0.006931
      2.97560      7.55229     10.32994         0.002531      0.002834     -0.005980
      7.95018      4.68042      4.99747         0.003629     -0.003838     -0.001613
      0.77249      2.97011     10.72287        -0.003625      0.003726     -0.001617
      3.58884      6.79537      4.99747         0.003589      0.003799     -0.001604
      5.13383      0.85515     10.72287        -0.003652     -0.003917     -0.001612
      8.13240      3.03149      5.17369        -0.000643      0.006806     -0.003891
      0.59027      4.61903     10.89909         0.000427     -0.006752     -0.004030
      3.77106      0.79377      5.17369        -0.000656     -0.006734     -0.003870
      4.95161      6.85675     10.89909         0.000264      0.006399     -0.003353
      0.63090      3.88174      3.88237         0.009452     -0.005210     -0.001427
      8.09177      3.76879      9.60776        -0.009161      0.005355     -0.001354
      4.99224      7.59405      3.88237         0.009257      0.005378     -0.001465
      3.73043      0.05648      9.60776        -0.008963     -0.005300     -0.001658
      8.04581      3.79255      4.47702        -0.010659     -0.004218      0.003268
      0.67686      3.85797     10.20242         0.010466      0.004095      0.003547
      3.68447      0.03271      4.47702        -0.010472      0.004145      0.003595
      5.03820      7.61781     10.20242         0.010739     -0.003795      0.002749
      4.72373      3.82033      1.26521         0.000861      0.001026     -0.002346
      3.99894      3.83020      6.99060        -0.000609     -0.000629     -0.001645
      0.36239      0.00493      1.26521         0.000906     -0.000292     -0.002084
      8.36028      7.64559      6.99060        -0.000616      0.000631     -0.001804
 -----------------------------------------------------------------------------------
    total drift:                                0.000132     -0.000180     -0.157918


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62134941 eV

  energy  without entropy=     -482.63858600  energy(sigma->0) =     -482.62709494

 d Force =-0.2208382E-04[-0.237E-02, 0.233E-02]  d Energy = 0.2832674E-04-0.504E-04
 d Force =-0.7568354E+00[-0.763E+00,-0.751E+00]  d Ewald  =-0.7568299E+00-0.549E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  39/ 66
  Displacement:        2/  2
  Total:              78/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.03: real time    0.02
    ORTHCH:  cpu time    0.91: real time    0.91
     LOOP+:  cpu time   41.09: real time   41.20


----------------------------------------- Iteration   80(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.98: real time    4.98
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.07: real time    5.08

 eigenvalue-minimisations  :  4200
 total energy-change (2. order) :-0.5785552E-03  (-0.3520039E-02)
 number of electron     312.0020671 magnetization 
 augmentation part       51.5869980 magnetization 

 Broyden mixing:
  rms(total) = 0.81746E-02    rms(broyden)= 0.81673E-02
  rms(prec ) = 0.94159E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.16306607
  -Hartree energ DENC   =    -10132.56767460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34066328
  PAW double counting   =     28143.88150580   -28905.02402508
  entropy T*S    EENTRO =         0.01723919
  eigenvalues    EBANDS =     -2544.49576963
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62192863 eV

  energy without entropy =     -482.63916782  energy(sigma->0) =     -482.62767502


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   80(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.50: real time    5.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.58: real time    5.59

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.6023535E-04  (-0.3462343E-04)
 number of electron     312.0020671 magnetization 
 augmentation part       51.5866611 magnetization 

 Broyden mixing:
  rms(total) = 0.45258E-02    rms(broyden)= 0.45249E-02
  rms(prec ) = 0.51097E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8720
  1.8720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.16306607
  -Hartree energ DENC   =    -10132.52985844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33810498
  PAW double counting   =     28142.89819296   -28904.04120933
  entropy T*S    EENTRO =         0.01723447
  eigenvalues    EBANDS =     -2544.53046545
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62186839 eV

  energy without entropy =     -482.63910286  energy(sigma->0) =     -482.62761322


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   80(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.56: real time    5.56
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.64: real time    5.65

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.2022302E-04  (-0.6419698E-05)
 number of electron     312.0020671 magnetization 
 augmentation part       51.5868139 magnetization 

 Broyden mixing:
  rms(total) = 0.10719E-02    rms(broyden)= 0.10714E-02
  rms(prec ) = 0.12164E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5394
  0.9399  2.1388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.16306607
  -Hartree energ DENC   =    -10132.46643064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33398500
  PAW double counting   =     28142.17959051   -28903.31851761
  entropy T*S    EENTRO =         0.01724714
  eigenvalues    EBANDS =     -2544.59385498
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62184817 eV

  energy without entropy =     -482.63909531  energy(sigma->0) =     -482.62759722


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   80(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.64: real time    5.65
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.72: real time    5.73

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) :-0.4882022E-06  (-0.1112233E-05)
 number of electron     312.0020671 magnetization 
 augmentation part       51.5868287 magnetization 

 Broyden mixing:
  rms(total) = 0.57523E-03    rms(broyden)= 0.57513E-03
  rms(prec ) = 0.65027E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4379
  2.2118  1.0510  1.0510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.16306607
  -Hartree energ DENC   =    -10132.46443055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33379396
  PAW double counting   =     28141.98395619   -28903.12316544
  entropy T*S    EENTRO =         0.01724693
  eigenvalues    EBANDS =     -2544.59538215
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62184866 eV

  energy without entropy =     -482.63909559  energy(sigma->0) =     -482.62759763


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   80(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.98: real time    5.98
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.02: real time    6.03

 eigenvalue-minimisations  :  5160
 total energy-change (2. order) : 0.1640988E-06  (-0.1683952E-06)
 number of electron     312.0020671 magnetization 
 augmentation part       51.5868287 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.16306607
  -Hartree energ DENC   =    -10132.46933790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33407917
  PAW double counting   =     28141.84128694   -28902.98105744
  entropy T*S    EENTRO =         0.01724426
  eigenvalues    EBANDS =     -2544.59019594
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62184849 eV

  energy without entropy =     -482.63909275  energy(sigma->0) =     -482.62759658


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8692
   2-  1s   -505.8694
   3-  1s   -505.8695
   4-  1s   -505.8692
   5-  1s   -506.0270
   6-  1s   -506.0271
   7-  1s   -506.0274
   8-  1s   -506.0269
   9-  1s   -506.0318
  10-  1s   -506.0320
  11-  1s   -506.0323
  12-  1s   -506.0319
  13-  1s   -506.1468
  14-  1s   -506.1471
  15-  1s   -506.1471
  16-  1s   -506.1468
  17-  1s   -505.9727
  18-  1s   -505.9741
  19-  1s   -505.9740
  20-  1s   -505.9741
  21-  1s   -505.9177
  22-  1s   -505.9163
  23-  1s   -505.9164
  24-  1s   -505.9164
  25-  1s   -267.2571
  26-  1s   -267.2575
  27-  1s   -267.2575
  28-  1s   -267.2573
  29-  1s   -267.3747
  30-  1s   -267.3741
  31-  1s   -267.3742
  32-  1s   -267.3740
  33-  1s   -267.2756
  34-  1s   -267.2751
  35-  1s   -267.2751
  36-  1s   -267.2751
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3143
  70-  1s   -378.3144
  71-  1s   -378.3144
  72-  1s   -378.3145
  73-  1s   -376.6140
  74-  1s   -376.6140
  75-  1s   -376.6136
  76-  1s   -376.6141
  77-  1s  -9518.5436  2s  -1151.9877  2p   -997.6379  3s   -123.5719  3p    -77.7693
     
  78-  1s  -9518.5431  2s  -1151.9872  2p   -997.6374  3s   -123.5716  3p    -77.7690
     
  79-  1s  -9518.5436  2s  -1151.9876  2p   -997.6379  3s   -123.5719  3p    -77.7693
     
  80-  1s  -9518.5431  2s  -1151.9872  2p   -997.6374  3s   -123.5716  3p    -77.7690
     

 E-fermi :  -0.6834     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0696      2.00000
      2     -22.0260      2.00000
      3     -21.9418      2.00000
      4     -21.9399      2.00000
      5     -21.8684      2.00000
      6     -21.8677      2.00000
      7     -21.8351      2.00000
      8     -21.8231      2.00000
      9     -21.8086      2.00000
     10     -21.7901      2.00000
     11     -21.7844      2.00000
     12     -21.7673      2.00000
     13     -20.0416      2.00000
     14     -20.0344      2.00000
     15     -20.0316      2.00000
     16     -20.0311      2.00000
     17     -19.8457      2.00000
     18     -19.7951      2.00000
     19     -19.6585      2.00000
     20     -19.6542      2.00000
     21     -19.5995      2.00000
     22     -19.5811      2.00000
     23     -19.5562      2.00000
     24     -19.5425      2.00000
     25     -19.5183      2.00000
     26     -19.4684      2.00000
     27     -19.4674      2.00000
     28     -19.4651      2.00000
     29     -14.4693      2.00000
     30     -14.4683      2.00000
     31     -14.4616      2.00000
     32     -14.4608      2.00000
     33      -9.9368      2.00000
     34      -9.8829      2.00000
     35      -9.8639      2.00000
     36      -9.8052      2.00000
     37      -9.7414      2.00000
     38      -9.6706      2.00000
     39      -9.5968      2.00000
     40      -9.5913      2.00000
     41      -9.2701      2.00000
     42      -9.1524      2.00000
     43      -9.1303      2.00000
     44      -9.0390      2.00000
     45      -8.5981      2.00000
     46      -8.5966      2.00000
     47      -8.5917      2.00000
     48      -8.5707      2.00000
     49      -8.5226      2.00000
     50      -8.5220      2.00000
     51      -8.2618      2.00000
     52      -8.2451      2.00000
     53      -8.2318      2.00000
     54      -8.2246      2.00000
     55      -7.8149      2.00000
     56      -7.6449      2.00000
     57      -7.6281      2.00000
     58      -7.6091      2.00000
     59      -7.5380      2.00000
     60      -7.4427      2.00000
     61      -7.4295      2.00000
     62      -7.4197      2.00000
     63      -7.3520      2.00000
     64      -7.3361      2.00000
     65      -7.1526      2.00000
     66      -7.1367      2.00000
     67      -7.1293      2.00000
     68      -7.0485      2.00000
     69      -6.8060      2.00000
     70      -6.7700      2.00000
     71      -6.7394      2.00000
     72      -6.7287      2.00000
     73      -6.6530      2.00000
     74      -6.5493      2.00000
     75      -6.4862      2.00000
     76      -6.3976      2.00000
     77      -6.2659      2.00000
     78      -6.2071      2.00000
     79      -6.1104      2.00000
     80      -6.0830      2.00000
     81      -6.0536      2.00000
     82      -5.9080      2.00000
     83      -5.7577      2.00000
     84      -5.7160      2.00000
     85      -5.6814      2.00000
     86      -5.5980      2.00000
     87      -5.5753      2.00000
     88      -5.5555      2.00000
     89      -5.4953      2.00000
     90      -5.4484      2.00000
     91      -5.4178      2.00000
     92      -5.4023      2.00000
     93      -5.3016      2.00000
     94      -5.2337      2.00000
     95      -5.1430      2.00000
     96      -5.0658      2.00000
     97      -4.9867      2.00000
     98      -4.9594      2.00000
     99      -4.8246      2.00000
    100      -4.7699      2.00000
    101      -4.7548      2.00000
    102      -4.6333      2.00000
    103      -4.5855      2.00000
    104      -4.5693      2.00000
    105      -4.5183      2.00000
    106      -4.4820      2.00000
    107      -4.4395      2.00000
    108      -4.4194      2.00000
    109      -4.2607      2.00000
    110      -4.2433      2.00000
    111      -4.2037      2.00000
    112      -4.1354      2.00000
    113      -4.0993      2.00000
    114      -3.8959      2.00000
    115      -3.7724      2.00000
    116      -3.7674      2.00000
    117      -3.7466      2.00000
    118      -3.3497      2.00000
    119      -2.9820      2.00000
    120      -2.8445      2.00000
    121      -2.8104      2.00000
    122      -2.7218      2.00000
    123      -2.6723      2.00000
    124      -2.6625      2.00000
    125      -2.5901      2.00000
    126      -2.5054      2.00000
    127      -2.4767      2.00000
    128      -2.4441      2.00000
    129      -2.3614      2.00000
    130      -2.3133      2.00000
    131      -2.2925      2.00000
    132      -2.2896      2.00000
    133      -2.2027      2.00000
    134      -2.1681      2.00000
    135      -2.1078      2.00000
    136      -2.0875      2.00000
    137      -2.0760      2.00000
    138      -2.0558      2.00000
    139      -1.8705      2.00000
    140      -1.8645      2.00000
    141      -1.8267      2.00000
    142      -1.6534      2.00000
    143      -1.6413      2.00000
    144      -1.6303      2.00000
    145      -1.3526      2.00000
    146      -1.3062      2.00000
    147      -1.3059      2.00000
    148      -1.2424      2.00000
    149      -1.2415      2.00000
    150      -1.2142      2.00000
    151      -1.1647      2.00000
    152      -1.0575      2.00000
    153      -1.0274      2.00001
    154      -0.8157      2.06831
    155      -0.7470      1.87103
    156      -0.6972      1.23179
    157       3.5926      0.00000
    158       3.6313      0.00000
    159       3.6914      0.00000
    160       3.7628      0.00000
    161       3.7823      0.00000
    162       3.8889      0.00000
    163       4.0244      0.00000
    164       4.0732      0.00000
    165       4.1127      0.00000
    166       4.1260      0.00000
    167       4.2116      0.00000
    168       4.3917      0.00000
    169       4.6192      0.00000
    170       5.1042      0.00000
    171       5.7015      0.00000
    172       5.8614      0.00000
    173       6.0743      0.00000
    174       6.1391      0.00000
    175       6.3196      0.00000
    176       6.3983      0.00000
    177       6.5796      0.00000
    178       6.5969      0.00000
    179       6.7144      0.00000
    180       6.7669      0.00000
    181       6.8680      0.00000
    182       7.1126      0.00000
    183       7.1314      0.00000
    184       7.4113      0.00000
    185       7.4693      0.00000
    186       7.6091      0.00000
    187       7.7298      0.00000
    188       7.7429      0.00000
    189       7.8676      0.00000
    190       7.9216      0.00000
    191       8.0119      0.00000
    192       8.2314      0.00000
    193       8.2320      0.00000
    194       8.2649      0.00000
    195       8.3174      0.00000
    196       8.4373      0.00000
    197       8.5588      0.00000
    198       8.7080      0.00000
    199       8.7356      0.00000
    200       8.7646      0.00000
    201       8.9241      0.00000
    202       9.0864      0.00000
    203       9.2600      0.00000
    204       9.2758      0.00000
    205       9.2803      0.00000
    206       9.3794      0.00000
    207       9.4438      0.00000
    208       9.5962      0.00000
    209       9.7445      0.00000
    210       9.7469      0.00000
    211       9.7597      0.00000
    212       9.9043      0.00000
    213       9.9969      0.00000
    214      10.1727      0.00000
    215      10.1804      0.00000
    216      10.1924      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0048      2.00000
      3     -21.9829      2.00000
      4     -21.9604      2.00000
      5     -21.8562      2.00000
      6     -21.8538      2.00000
      7     -21.8361      2.00000
      8     -21.8296      2.00000
      9     -21.8070      2.00000
     10     -21.7998      2.00000
     11     -21.7816      2.00000
     12     -21.7716      2.00000
     13     -20.0387      2.00000
     14     -20.0341      2.00000
     15     -20.0334      2.00000
     16     -20.0317      2.00000
     17     -19.8038      2.00000
     18     -19.7602      2.00000
     19     -19.7129      2.00000
     20     -19.6909      2.00000
     21     -19.5784      2.00000
     22     -19.5607      2.00000
     23     -19.5502      2.00000
     24     -19.5419      2.00000
     25     -19.5153      2.00000
     26     -19.4890      2.00000
     27     -19.4733      2.00000
     28     -19.4719      2.00000
     29     -14.4673      2.00000
     30     -14.4662      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9207      2.00000
     34      -9.8909      2.00000
     35      -9.8384      2.00000
     36      -9.8097      2.00000
     37      -9.7191      2.00000
     38      -9.6563      2.00000
     39      -9.6426      2.00000
     40      -9.6176      2.00000
     41      -9.2393      2.00000
     42      -9.1816      2.00000
     43      -9.0574      2.00000
     44      -9.0246      2.00000
     45      -8.6119      2.00000
     46      -8.6028      2.00000
     47      -8.5881      2.00000
     48      -8.5781      2.00000
     49      -8.4773      2.00000
     50      -8.4172      2.00000
     51      -8.2999      2.00000
     52      -8.2589      2.00000
     53      -8.2433      2.00000
     54      -8.1906      2.00000
     55      -8.1110      2.00000
     56      -7.9647      2.00000
     57      -7.5913      2.00000
     58      -7.5274      2.00000
     59      -7.4515      2.00000
     60      -7.4185      2.00000
     61      -7.4182      2.00000
     62      -7.3910      2.00000
     63      -7.3867      2.00000
     64      -7.3547      2.00000
     65      -7.1427      2.00000
     66      -7.1297      2.00000
     67      -7.0798      2.00000
     68      -7.0573      2.00000
     69      -6.7838      2.00000
     70      -6.7304      2.00000
     71      -6.6841      2.00000
     72      -6.6361      2.00000
     73      -6.5888      2.00000
     74      -6.5628      2.00000
     75      -6.4222      2.00000
     76      -6.3956      2.00000
     77      -6.3062      2.00000
     78      -6.2467      2.00000
     79      -6.2127      2.00000
     80      -6.1388      2.00000
     81      -5.9827      2.00000
     82      -5.8488      2.00000
     83      -5.8426      2.00000
     84      -5.7271      2.00000
     85      -5.6903      2.00000
     86      -5.6156      2.00000
     87      -5.5825      2.00000
     88      -5.5569      2.00000
     89      -5.5082      2.00000
     90      -5.4914      2.00000
     91      -5.4290      2.00000
     92      -5.4172      2.00000
     93      -5.1948      2.00000
     94      -5.1610      2.00000
     95      -5.1483      2.00000
     96      -5.0745      2.00000
     97      -4.8651      2.00000
     98      -4.8111      2.00000
     99      -4.7858      2.00000
    100      -4.6900      2.00000
    101      -4.6795      2.00000
    102      -4.6265      2.00000
    103      -4.6243      2.00000
    104      -4.5687      2.00000
    105      -4.5654      2.00000
    106      -4.5117      2.00000
    107      -4.4949      2.00000
    108      -4.4377      2.00000
    109      -4.2508      2.00000
    110      -4.2290      2.00000
    111      -4.1595      2.00000
    112      -4.1437      2.00000
    113      -4.1036      2.00000
    114      -4.0449      2.00000
    115      -4.0239      2.00000
    116      -3.9783      2.00000
    117      -3.6305      2.00000
    118      -3.2885      2.00000
    119      -3.2717      2.00000
    120      -3.1069      2.00000
    121      -2.6448      2.00000
    122      -2.6422      2.00000
    123      -2.5922      2.00000
    124      -2.5397      2.00000
    125      -2.4781      2.00000
    126      -2.4319      2.00000
    127      -2.3999      2.00000
    128      -2.3958      2.00000
    129      -2.3098      2.00000
    130      -2.2704      2.00000
    131      -2.2413      2.00000
    132      -2.2004      2.00000
    133      -2.1936      2.00000
    134      -2.1641      2.00000
    135      -2.1446      2.00000
    136      -2.1198      2.00000
    137      -2.0770      2.00000
    138      -2.0134      2.00000
    139      -1.9756      2.00000
    140      -1.8601      2.00000
    141      -1.8551      2.00000
    142      -1.7262      2.00000
    143      -1.6653      2.00000
    144      -1.6590      2.00000
    145      -1.3644      2.00000
    146      -1.2941      2.00000
    147      -1.2857      2.00000
    148      -1.2708      2.00000
    149      -1.1883      2.00000
    150      -1.1797      2.00000
    151      -1.0919      2.00000
    152      -1.0399      2.00001
    153      -0.9924      2.00011
    154      -0.9056      2.00730
    155      -0.8504      2.03971
    156      -0.8219      2.06464
    157       3.6024      0.00000
    158       3.6733      0.00000
    159       3.7484      0.00000
    160       3.8150      0.00000
    161       3.8480      0.00000
    162       3.8714      0.00000
    163       3.9509      0.00000
    164       3.9860      0.00000
    165       4.0916      0.00000
    166       4.1528      0.00000
    167       4.2197      0.00000
    168       4.3335      0.00000
    169       4.8232      0.00000
    170       5.2867      0.00000
    171       5.2947      0.00000
    172       5.6496      0.00000
    173       6.0301      0.00000
    174       6.0920      0.00000
    175       6.2622      0.00000
    176       6.3020      0.00000
    177       6.5865      0.00000
    178       6.6039      0.00000
    179       6.7459      0.00000
    180       6.8539      0.00000
    181       6.9321      0.00000
    182       7.0511      0.00000
    183       7.1396      0.00000
    184       7.2961      0.00000
    185       7.4431      0.00000
    186       7.5844      0.00000
    187       7.6262      0.00000
    188       7.8727      0.00000
    189       7.9656      0.00000
    190       7.9949      0.00000
    191       8.1636      0.00000
    192       8.1974      0.00000
    193       8.3442      0.00000
    194       8.4214      0.00000
    195       8.4650      0.00000
    196       8.5282      0.00000
    197       8.6288      0.00000
    198       8.7016      0.00000
    199       8.7914      0.00000
    200       8.9024      0.00000
    201       9.0016      0.00000
    202       9.1241      0.00000
    203       9.1621      0.00000
    204       9.2239      0.00000
    205       9.2470      0.00000
    206       9.2977      0.00000
    207       9.3236      0.00000
    208       9.5389      0.00000
    209       9.6532      0.00000
    210       9.7179      0.00000
    211       9.9631      0.00000
    212      10.0208      0.00000
    213      10.0671      0.00000
    214      10.0997      0.00000
    215      10.1431      0.00000
    216      10.1592      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0118      2.00000
      3     -21.9327      2.00000
      4     -21.9312      2.00000
      5     -21.9005      2.00000
      6     -21.8937      2.00000
      7     -21.8296      2.00000
      8     -21.8238      2.00000
      9     -21.8069      2.00000
     10     -21.7992      2.00000
     11     -21.7889      2.00000
     12     -21.7740      2.00000
     13     -20.0364      2.00000
     14     -20.0328      2.00000
     15     -20.0318      2.00000
     16     -20.0317      2.00000
     17     -19.8131      2.00000
     18     -19.7782      2.00000
     19     -19.6554      2.00000
     20     -19.6463      2.00000
     21     -19.6375      2.00000
     22     -19.6328      2.00000
     23     -19.5344      2.00000
     24     -19.5310      2.00000
     25     -19.4988      2.00000
     26     -19.4782      2.00000
     27     -19.4732      2.00000
     28     -19.4712      2.00000
     29     -14.4670      2.00000
     30     -14.4664      2.00000
     31     -14.4631      2.00000
     32     -14.4626      2.00000
     33      -9.8449      2.00000
     34      -9.7944      2.00000
     35      -9.7738      2.00000
     36      -9.7058      2.00000
     37      -9.6742      2.00000
     38      -9.6379      2.00000
     39      -9.5731      2.00000
     40      -9.5264      2.00000
     41      -9.4222      2.00000
     42      -9.2921      2.00000
     43      -9.2449      2.00000
     44      -9.2042      2.00000
     45      -8.7073      2.00000
     46      -8.6967      2.00000
     47      -8.5779      2.00000
     48      -8.5747      2.00000
     49      -8.4445      2.00000
     50      -8.4290      2.00000
     51      -8.2641      2.00000
     52      -8.2582      2.00000
     53      -8.2118      2.00000
     54      -8.1838      2.00000
     55      -8.0537      2.00000
     56      -7.9379      2.00000
     57      -7.5540      2.00000
     58      -7.5182      2.00000
     59      -7.4889      2.00000
     60      -7.4620      2.00000
     61      -7.4226      2.00000
     62      -7.3792      2.00000
     63      -7.3588      2.00000
     64      -7.3423      2.00000
     65      -7.1014      2.00000
     66      -7.0995      2.00000
     67      -7.0728      2.00000
     68      -7.0376      2.00000
     69      -6.7313      2.00000
     70      -6.6751      2.00000
     71      -6.6706      2.00000
     72      -6.6218      2.00000
     73      -6.5954      2.00000
     74      -6.5836      2.00000
     75      -6.4890      2.00000
     76      -6.4871      2.00000
     77      -6.3051      2.00000
     78      -6.3006      2.00000
     79      -6.2251      2.00000
     80      -6.2187      2.00000
     81      -6.0019      2.00000
     82      -5.9205      2.00000
     83      -5.7779      2.00000
     84      -5.7513      2.00000
     85      -5.6539      2.00000
     86      -5.5926      2.00000
     87      -5.5798      2.00000
     88      -5.5471      2.00000
     89      -5.5112      2.00000
     90      -5.4608      2.00000
     91      -5.4115      2.00000
     92      -5.3730      2.00000
     93      -5.2123      2.00000
     94      -5.1964      2.00000
     95      -5.0995      2.00000
     96      -5.0973      2.00000
     97      -4.8521      2.00000
     98      -4.8306      2.00000
     99      -4.7710      2.00000
    100      -4.7235      2.00000
    101      -4.6763      2.00000
    102      -4.6629      2.00000
    103      -4.6124      2.00000
    104      -4.5617      2.00000
    105      -4.5480      2.00000
    106      -4.5125      2.00000
    107      -4.4852      2.00000
    108      -4.4493      2.00000
    109      -4.2619      2.00000
    110      -4.2408      2.00000
    111      -4.2062      2.00000
    112      -4.2028      2.00000
    113      -4.1598      2.00000
    114      -4.0605      2.00000
    115      -4.0585      2.00000
    116      -4.0022      2.00000
    117      -3.4908      2.00000
    118      -3.2126      2.00000
    119      -3.0638      2.00000
    120      -2.9918      2.00000
    121      -2.6185      2.00000
    122      -2.6128      2.00000
    123      -2.5435      2.00000
    124      -2.5339      2.00000
    125      -2.4467      2.00000
    126      -2.4233      2.00000
    127      -2.4093      2.00000
    128      -2.3026      2.00000
    129      -2.3022      2.00000
    130      -2.2638      2.00000
    131      -2.2497      2.00000
    132      -2.1939      2.00000
    133      -2.1836      2.00000
    134      -2.1645      2.00000
    135      -2.1170      2.00000
    136      -2.1050      2.00000
    137      -2.0173      2.00000
    138      -2.0166      2.00000
    139      -1.9466      2.00000
    140      -1.9212      2.00000
    141      -1.8354      2.00000
    142      -1.8175      2.00000
    143      -1.7745      2.00000
    144      -1.7220      2.00000
    145      -1.4766      2.00000
    146      -1.4475      2.00000
    147      -1.2749      2.00000
    148      -1.2674      2.00000
    149      -1.1785      2.00000
    150      -1.1452      2.00000
    151      -1.0648      2.00000
    152      -1.0283      2.00001
    153      -1.0068      2.00005
    154      -0.8853      2.01504
    155      -0.8639      2.02846
    156      -0.8229      2.06391
    157       3.5484      0.00000
    158       3.5729      0.00000
    159       3.7214      0.00000
    160       3.7602      0.00000
    161       3.8016      0.00000
    162       3.8602      0.00000
    163       3.9231      0.00000
    164       3.9591      0.00000
    165       4.1968      0.00000
    166       4.2070      0.00000
    167       4.2897      0.00000
    168       4.3673      0.00000
    169       4.9105      0.00000
    170       5.3494      0.00000
    171       5.5834      0.00000
    172       5.7685      0.00000
    173       6.0286      0.00000
    174       6.1441      0.00000
    175       6.1576      0.00000
    176       6.3174      0.00000
    177       6.3361      0.00000
    178       6.4102      0.00000
    179       6.5730      0.00000
    180       6.7101      0.00000
    181       6.9487      0.00000
    182       6.9761      0.00000
    183       7.1231      0.00000
    184       7.1965      0.00000
    185       7.6630      0.00000
    186       7.6814      0.00000
    187       7.8110      0.00000
    188       7.9207      0.00000
    189       7.9336      0.00000
    190       8.0559      0.00000
    191       8.0908      0.00000
    192       8.1275      0.00000
    193       8.2224      0.00000
    194       8.2397      0.00000
    195       8.3938      0.00000
    196       8.5065      0.00000
    197       8.5410      0.00000
    198       8.6673      0.00000
    199       8.8129      0.00000
    200       8.8987      0.00000
    201       8.9012      0.00000
    202       9.0840      0.00000
    203       9.1811      0.00000
    204       9.2044      0.00000
    205       9.2534      0.00000
    206       9.4717      0.00000
    207       9.5545      0.00000
    208       9.6826      0.00000
    209       9.7505      0.00000
    210       9.8044      0.00000
    211       9.8848      0.00000
    212       9.9218      0.00000
    213       9.9909      0.00000
    214      10.0897      0.00000
    215      10.1245      0.00000
    216      10.2169      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9525      2.00000
      5     -21.8782      2.00000
      6     -21.8761      2.00000
      7     -21.8426      2.00000
      8     -21.8355      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7853      2.00000
     12     -21.7759      2.00000
     13     -20.0352      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0315      2.00000
     17     -19.7782      2.00000
     18     -19.7494      2.00000
     19     -19.6999      2.00000
     20     -19.6827      2.00000
     21     -19.6026      2.00000
     22     -19.6015      2.00000
     23     -19.5472      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4641      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4633      2.00000
     33      -9.8352      2.00000
     34      -9.8052      2.00000
     35      -9.7555      2.00000
     36      -9.7153      2.00000
     37      -9.6378      2.00000
     38      -9.6262      2.00000
     39      -9.5850      2.00000
     40      -9.5590      2.00000
     41      -9.3848      2.00000
     42      -9.2987      2.00000
     43      -9.2660      2.00000
     44      -9.2204      2.00000
     45      -8.7178      2.00000
     46      -8.7063      2.00000
     47      -8.5843      2.00000
     48      -8.5762      2.00000
     49      -8.4109      2.00000
     50      -8.3598      2.00000
     51      -8.3024      2.00000
     52      -8.2770      2.00000
     53      -8.2106      2.00000
     54      -8.1348      2.00000
     55      -8.1131      2.00000
     56      -7.9868      2.00000
     57      -7.5385      2.00000
     58      -7.5193      2.00000
     59      -7.4929      2.00000
     60      -7.4697      2.00000
     61      -7.3985      2.00000
     62      -7.3757      2.00000
     63      -7.3629      2.00000
     64      -7.3448      2.00000
     65      -7.0974      2.00000
     66      -7.0906      2.00000
     67      -7.0759      2.00000
     68      -7.0473      2.00000
     69      -6.7524      2.00000
     70      -6.6884      2.00000
     71      -6.6777      2.00000
     72      -6.6446      2.00000
     73      -6.5743      2.00000
     74      -6.5546      2.00000
     75      -6.4767      2.00000
     76      -6.4297      2.00000
     77      -6.3229      2.00000
     78      -6.3090      2.00000
     79      -6.2452      2.00000
     80      -6.2018      2.00000
     81      -5.9882      2.00000
     82      -5.9264      2.00000
     83      -5.8110      2.00000
     84      -5.7786      2.00000
     85      -5.6412      2.00000
     86      -5.6086      2.00000
     87      -5.5737      2.00000
     88      -5.5397      2.00000
     89      -5.5036      2.00000
     90      -5.4850      2.00000
     91      -5.4171      2.00000
     92      -5.3652      2.00000
     93      -5.2237      2.00000
     94      -5.1641      2.00000
     95      -5.1189      2.00000
     96      -5.1046      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7384      2.00000
    101      -4.6967      2.00000
    102      -4.6695      2.00000
    103      -4.6252      2.00000
    104      -4.6129      2.00000
    105      -4.5836      2.00000
    106      -4.5140      2.00000
    107      -4.4627      2.00000
    108      -4.4264      2.00000
    109      -4.2660      2.00000
    110      -4.2484      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1152      2.00000
    114      -4.0410      2.00000
    115      -4.0112      2.00000
    116      -3.8817      2.00000
    117      -3.3345      2.00000
    118      -3.1309      2.00000
    119      -2.9353      2.00000
    120      -2.8809      2.00000
    121      -2.8043      2.00000
    122      -2.7641      2.00000
    123      -2.6224      2.00000
    124      -2.5358      2.00000
    125      -2.4784      2.00000
    126      -2.4233      2.00000
    127      -2.3660      2.00000
    128      -2.3338      2.00000
    129      -2.2978      2.00000
    130      -2.2733      2.00000
    131      -2.2434      2.00000
    132      -2.2124      2.00000
    133      -2.1743      2.00000
    134      -2.1129      2.00000
    135      -2.0783      2.00000
    136      -2.0487      2.00000
    137      -2.0133      2.00000
    138      -1.9909      2.00000
    139      -1.9609      2.00000
    140      -1.9286      2.00000
    141      -1.8614      2.00000
    142      -1.8000      2.00000
    143      -1.7548      2.00000
    144      -1.7388      2.00000
    145      -1.4825      2.00000
    146      -1.4483      2.00000
    147      -1.3477      2.00000
    148      -1.2882      2.00000
    149      -1.2337      2.00000
    150      -1.1692      2.00000
    151      -1.1341      2.00000
    152      -1.1052      2.00000
    153      -0.9557      2.00081
    154      -0.8919      2.01202
    155      -0.8304      2.05792
    156      -0.7746      2.02679
    157       3.5954      0.00000
    158       3.6407      0.00000
    159       3.7017      0.00000
    160       3.7617      0.00000
    161       3.8256      0.00000
    162       3.8755      0.00000
    163       3.9048      0.00000
    164       3.9478      0.00000
    165       4.1305      0.00000
    166       4.2150      0.00000
    167       4.2623      0.00000
    168       4.3309      0.00000
    169       5.0678      0.00000
    170       5.4355      0.00000
    171       5.5032      0.00000
    172       5.7117      0.00000
    173       5.8472      0.00000
    174       5.9911      0.00000
    175       6.0466      0.00000
    176       6.1662      0.00000
    177       6.3457      0.00000
    178       6.3968      0.00000
    179       6.4609      0.00000
    180       6.6036      0.00000
    181       7.0561      0.00000
    182       7.1062      0.00000
    183       7.2681      0.00000
    184       7.3404      0.00000
    185       7.6651      0.00000
    186       7.7634      0.00000
    187       7.8527      0.00000
    188       7.9512      0.00000
    189       8.0365      0.00000
    190       8.0690      0.00000
    191       8.1399      0.00000
    192       8.2209      0.00000
    193       8.3413      0.00000
    194       8.3694      0.00000
    195       8.4287      0.00000
    196       8.4788      0.00000
    197       8.6133      0.00000
    198       8.6651      0.00000
    199       8.8267      0.00000
    200       8.9432      0.00000
    201       9.0515      0.00000
    202       9.1140      0.00000
    203       9.1677      0.00000
    204       9.2753      0.00000
    205       9.3037      0.00000
    206       9.4123      0.00000
    207       9.5107      0.00000
    208       9.5722      0.00000
    209       9.6619      0.00000
    210       9.7460      0.00000
    211       9.8152      0.00000
    212       9.8993      0.00000
    213       9.9864      0.00000
    214      10.0334      0.00000
    215      10.1087      0.00000
    216      10.1508      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0048      2.00000
      3     -21.9829      2.00000
      4     -21.9604      2.00000
      5     -21.8562      2.00000
      6     -21.8538      2.00000
      7     -21.8361      2.00000
      8     -21.8296      2.00000
      9     -21.8070      2.00000
     10     -21.7998      2.00000
     11     -21.7816      2.00000
     12     -21.7717      2.00000
     13     -20.0387      2.00000
     14     -20.0340      2.00000
     15     -20.0334      2.00000
     16     -20.0317      2.00000
     17     -19.8038      2.00000
     18     -19.7602      2.00000
     19     -19.7129      2.00000
     20     -19.6909      2.00000
     21     -19.5784      2.00000
     22     -19.5607      2.00000
     23     -19.5502      2.00000
     24     -19.5419      2.00000
     25     -19.5153      2.00000
     26     -19.4890      2.00000
     27     -19.4733      2.00000
     28     -19.4719      2.00000
     29     -14.4673      2.00000
     30     -14.4662      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9207      2.00000
     34      -9.8909      2.00000
     35      -9.8385      2.00000
     36      -9.8096      2.00000
     37      -9.7192      2.00000
     38      -9.6563      2.00000
     39      -9.6426      2.00000
     40      -9.6177      2.00000
     41      -9.2393      2.00000
     42      -9.1816      2.00000
     43      -9.0574      2.00000
     44      -9.0246      2.00000
     45      -8.6119      2.00000
     46      -8.6028      2.00000
     47      -8.5881      2.00000
     48      -8.5780      2.00000
     49      -8.4773      2.00000
     50      -8.4171      2.00000
     51      -8.2999      2.00000
     52      -8.2589      2.00000
     53      -8.2433      2.00000
     54      -8.1906      2.00000
     55      -8.1110      2.00000
     56      -7.9647      2.00000
     57      -7.5914      2.00000
     58      -7.5274      2.00000
     59      -7.4516      2.00000
     60      -7.4185      2.00000
     61      -7.4182      2.00000
     62      -7.3910      2.00000
     63      -7.3868      2.00000
     64      -7.3547      2.00000
     65      -7.1428      2.00000
     66      -7.1296      2.00000
     67      -7.0798      2.00000
     68      -7.0573      2.00000
     69      -6.7839      2.00000
     70      -6.7304      2.00000
     71      -6.6841      2.00000
     72      -6.6362      2.00000
     73      -6.5887      2.00000
     74      -6.5629      2.00000
     75      -6.4222      2.00000
     76      -6.3956      2.00000
     77      -6.3060      2.00000
     78      -6.2468      2.00000
     79      -6.2128      2.00000
     80      -6.1388      2.00000
     81      -5.9828      2.00000
     82      -5.8488      2.00000
     83      -5.8425      2.00000
     84      -5.7271      2.00000
     85      -5.6902      2.00000
     86      -5.6157      2.00000
     87      -5.5826      2.00000
     88      -5.5569      2.00000
     89      -5.5082      2.00000
     90      -5.4912      2.00000
     91      -5.4290      2.00000
     92      -5.4173      2.00000
     93      -5.1947      2.00000
     94      -5.1612      2.00000
     95      -5.1483      2.00000
     96      -5.0746      2.00000
     97      -4.8650      2.00000
     98      -4.8113      2.00000
     99      -4.7858      2.00000
    100      -4.6900      2.00000
    101      -4.6795      2.00000
    102      -4.6266      2.00000
    103      -4.6242      2.00000
    104      -4.5686      2.00000
    105      -4.5653      2.00000
    106      -4.5117      2.00000
    107      -4.4950      2.00000
    108      -4.4377      2.00000
    109      -4.2508      2.00000
    110      -4.2290      2.00000
    111      -4.1596      2.00000
    112      -4.1436      2.00000
    113      -4.1035      2.00000
    114      -4.0449      2.00000
    115      -4.0239      2.00000
    116      -3.9783      2.00000
    117      -3.6305      2.00000
    118      -3.2885      2.00000
    119      -3.2717      2.00000
    120      -3.1069      2.00000
    121      -2.6446      2.00000
    122      -2.6423      2.00000
    123      -2.5923      2.00000
    124      -2.5397      2.00000
    125      -2.4782      2.00000
    126      -2.4319      2.00000
    127      -2.3998      2.00000
    128      -2.3959      2.00000
    129      -2.3098      2.00000
    130      -2.2703      2.00000
    131      -2.2414      2.00000
    132      -2.2005      2.00000
    133      -2.1936      2.00000
    134      -2.1641      2.00000
    135      -2.1446      2.00000
    136      -2.1198      2.00000
    137      -2.0769      2.00000
    138      -2.0135      2.00000
    139      -1.9755      2.00000
    140      -1.8600      2.00000
    141      -1.8552      2.00000
    142      -1.7262      2.00000
    143      -1.6652      2.00000
    144      -1.6591      2.00000
    145      -1.3644      2.00000
    146      -1.2941      2.00000
    147      -1.2857      2.00000
    148      -1.2708      2.00000
    149      -1.1884      2.00000
    150      -1.1798      2.00000
    151      -1.0918      2.00000
    152      -1.0399      2.00001
    153      -0.9924      2.00011
    154      -0.9057      2.00730
    155      -0.8504      2.03971
    156      -0.8219      2.06464
    157       3.6024      0.00000
    158       3.6732      0.00000
    159       3.7484      0.00000
    160       3.8152      0.00000
    161       3.8477      0.00000
    162       3.8714      0.00000
    163       3.9509      0.00000
    164       3.9861      0.00000
    165       4.0918      0.00000
    166       4.1526      0.00000
    167       4.2196      0.00000
    168       4.3336      0.00000
    169       4.8232      0.00000
    170       5.2867      0.00000
    171       5.2947      0.00000
    172       5.6496      0.00000
    173       6.0301      0.00000
    174       6.0919      0.00000
    175       6.2622      0.00000
    176       6.3020      0.00000
    177       6.5864      0.00000
    178       6.6041      0.00000
    179       6.7458      0.00000
    180       6.8537      0.00000
    181       6.9323      0.00000
    182       7.0512      0.00000
    183       7.1396      0.00000
    184       7.2958      0.00000
    185       7.4430      0.00000
    186       7.5844      0.00000
    187       7.6262      0.00000
    188       7.8731      0.00000
    189       7.9653      0.00000
    190       7.9948      0.00000
    191       8.1635      0.00000
    192       8.1974      0.00000
    193       8.3445      0.00000
    194       8.4215      0.00000
    195       8.4650      0.00000
    196       8.5283      0.00000
    197       8.6289      0.00000
    198       8.7015      0.00000
    199       8.7916      0.00000
    200       8.9027      0.00000
    201       9.0014      0.00000
    202       9.1243      0.00000
    203       9.1619      0.00000
    204       9.2236      0.00000
    205       9.2468      0.00000
    206       9.2977      0.00000
    207       9.3238      0.00000
    208       9.5388      0.00000
    209       9.6528      0.00000
    210       9.7178      0.00000
    211       9.9640      0.00000
    212      10.0207      0.00000
    213      10.0673      0.00000
    214      10.0991      0.00000
    215      10.1430      0.00000
    216      10.1588      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9525      2.00000
      5     -21.8782      2.00000
      6     -21.8761      2.00000
      7     -21.8426      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7759      2.00000
     13     -20.0352      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0316      2.00000
     17     -19.7782      2.00000
     18     -19.7494      2.00000
     19     -19.6999      2.00000
     20     -19.6827      2.00000
     21     -19.6026      2.00000
     22     -19.6015      2.00000
     23     -19.5472      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5009      2.00000
     27     -19.4688      2.00000
     28     -19.4640      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4633      2.00000
     33      -9.8352      2.00000
     34      -9.8051      2.00000
     35      -9.7556      2.00000
     36      -9.7152      2.00000
     37      -9.6380      2.00000
     38      -9.6263      2.00000
     39      -9.5848      2.00000
     40      -9.5591      2.00000
     41      -9.3848      2.00000
     42      -9.2988      2.00000
     43      -9.2659      2.00000
     44      -9.2205      2.00000
     45      -8.7178      2.00000
     46      -8.7062      2.00000
     47      -8.5844      2.00000
     48      -8.5760      2.00000
     49      -8.4112      2.00000
     50      -8.3598      2.00000
     51      -8.3023      2.00000
     52      -8.2770      2.00000
     53      -8.2105      2.00000
     54      -8.1348      2.00000
     55      -8.1132      2.00000
     56      -7.9867      2.00000
     57      -7.5386      2.00000
     58      -7.5194      2.00000
     59      -7.4927      2.00000
     60      -7.4698      2.00000
     61      -7.3984      2.00000
     62      -7.3757      2.00000
     63      -7.3632      2.00000
     64      -7.3446      2.00000
     65      -7.0974      2.00000
     66      -7.0907      2.00000
     67      -7.0759      2.00000
     68      -7.0472      2.00000
     69      -6.7523      2.00000
     70      -6.6885      2.00000
     71      -6.6778      2.00000
     72      -6.6447      2.00000
     73      -6.5743      2.00000
     74      -6.5545      2.00000
     75      -6.4767      2.00000
     76      -6.4297      2.00000
     77      -6.3224      2.00000
     78      -6.3091      2.00000
     79      -6.2452      2.00000
     80      -6.2021      2.00000
     81      -5.9884      2.00000
     82      -5.9264      2.00000
     83      -5.8110      2.00000
     84      -5.7785      2.00000
     85      -5.6412      2.00000
     86      -5.6088      2.00000
     87      -5.5738      2.00000
     88      -5.5396      2.00000
     89      -5.5034      2.00000
     90      -5.4850      2.00000
     91      -5.4170      2.00000
     92      -5.3655      2.00000
     93      -5.2236      2.00000
     94      -5.1641      2.00000
     95      -5.1187      2.00000
     96      -5.1046      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7384      2.00000
    101      -4.6968      2.00000
    102      -4.6694      2.00000
    103      -4.6252      2.00000
    104      -4.6131      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4629      2.00000
    108      -4.4262      2.00000
    109      -4.2661      2.00000
    110      -4.2483      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1152      2.00000
    114      -4.0410      2.00000
    115      -4.0112      2.00000
    116      -3.8818      2.00000
    117      -3.3344      2.00000
    118      -3.1309      2.00000
    119      -2.9353      2.00000
    120      -2.8808      2.00000
    121      -2.8043      2.00000
    122      -2.7641      2.00000
    123      -2.6224      2.00000
    124      -2.5358      2.00000
    125      -2.4783      2.00000
    126      -2.4232      2.00000
    127      -2.3662      2.00000
    128      -2.3337      2.00000
    129      -2.2978      2.00000
    130      -2.2733      2.00000
    131      -2.2434      2.00000
    132      -2.2125      2.00000
    133      -2.1746      2.00000
    134      -2.1130      2.00000
    135      -2.0782      2.00000
    136      -2.0485      2.00000
    137      -2.0133      2.00000
    138      -1.9910      2.00000
    139      -1.9610      2.00000
    140      -1.9285      2.00000
    141      -1.8613      2.00000
    142      -1.8004      2.00000
    143      -1.7547      2.00000
    144      -1.7388      2.00000
    145      -1.4826      2.00000
    146      -1.4483      2.00000
    147      -1.3478      2.00000
    148      -1.2882      2.00000
    149      -1.2336      2.00000
    150      -1.1692      2.00000
    151      -1.1341      2.00000
    152      -1.1053      2.00000
    153      -0.9557      2.00081
    154      -0.8919      2.01203
    155      -0.8304      2.05797
    156      -0.7746      2.02684
    157       3.5955      0.00000
    158       3.6405      0.00000
    159       3.7017      0.00000
    160       3.7616      0.00000
    161       3.8257      0.00000
    162       3.8755      0.00000
    163       3.9049      0.00000
    164       3.9477      0.00000
    165       4.1305      0.00000
    166       4.2148      0.00000
    167       4.2625      0.00000
    168       4.3310      0.00000
    169       5.0679      0.00000
    170       5.4353      0.00000
    171       5.5031      0.00000
    172       5.7120      0.00000
    173       5.8473      0.00000
    174       5.9908      0.00000
    175       6.0468      0.00000
    176       6.1662      0.00000
    177       6.3455      0.00000
    178       6.3969      0.00000
    179       6.4612      0.00000
    180       6.6035      0.00000
    181       7.0562      0.00000
    182       7.1060      0.00000
    183       7.2678      0.00000
    184       7.3404      0.00000
    185       7.6648      0.00000
    186       7.7634      0.00000
    187       7.8532      0.00000
    188       7.9512      0.00000
    189       8.0368      0.00000
    190       8.0688      0.00000
    191       8.1403      0.00000
    192       8.2211      0.00000
    193       8.3416      0.00000
    194       8.3685      0.00000
    195       8.4291      0.00000
    196       8.4786      0.00000
    197       8.6131      0.00000
    198       8.6652      0.00000
    199       8.8268      0.00000
    200       8.9432      0.00000
    201       9.0517      0.00000
    202       9.1143      0.00000
    203       9.1676      0.00000
    204       9.2749      0.00000
    205       9.3037      0.00000
    206       9.4122      0.00000
    207       9.5105      0.00000
    208       9.5724      0.00000
    209       9.6616      0.00000
    210       9.7463      0.00000
    211       9.8147      0.00000
    212       9.8996      0.00000
    213       9.9863      0.00000
    214      10.0332      0.00000
    215      10.1079      0.00000
    216      10.1508      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0118      2.00000
      3     -21.9327      2.00000
      4     -21.9312      2.00000
      5     -21.9005      2.00000
      6     -21.8937      2.00000
      7     -21.8296      2.00000
      8     -21.8238      2.00000
      9     -21.8069      2.00000
     10     -21.7993      2.00000
     11     -21.7890      2.00000
     12     -21.7740      2.00000
     13     -20.0364      2.00000
     14     -20.0328      2.00000
     15     -20.0318      2.00000
     16     -20.0317      2.00000
     17     -19.8131      2.00000
     18     -19.7782      2.00000
     19     -19.6554      2.00000
     20     -19.6464      2.00000
     21     -19.6375      2.00000
     22     -19.6328      2.00000
     23     -19.5344      2.00000
     24     -19.5310      2.00000
     25     -19.4988      2.00000
     26     -19.4781      2.00000
     27     -19.4732      2.00000
     28     -19.4712      2.00000
     29     -14.4670      2.00000
     30     -14.4664      2.00000
     31     -14.4631      2.00000
     32     -14.4626      2.00000
     33      -9.8449      2.00000
     34      -9.7945      2.00000
     35      -9.7738      2.00000
     36      -9.7057      2.00000
     37      -9.6741      2.00000
     38      -9.6377      2.00000
     39      -9.5735      2.00000
     40      -9.5263      2.00000
     41      -9.4222      2.00000
     42      -9.2920      2.00000
     43      -9.2449      2.00000
     44      -9.2042      2.00000
     45      -8.7072      2.00000
     46      -8.6967      2.00000
     47      -8.5779      2.00000
     48      -8.5747      2.00000
     49      -8.4445      2.00000
     50      -8.4290      2.00000
     51      -8.2641      2.00000
     52      -8.2582      2.00000
     53      -8.2117      2.00000
     54      -8.1837      2.00000
     55      -8.0536      2.00000
     56      -7.9380      2.00000
     57      -7.5540      2.00000
     58      -7.5182      2.00000
     59      -7.4889      2.00000
     60      -7.4621      2.00000
     61      -7.4226      2.00000
     62      -7.3791      2.00000
     63      -7.3589      2.00000
     64      -7.3422      2.00000
     65      -7.1016      2.00000
     66      -7.0993      2.00000
     67      -7.0728      2.00000
     68      -7.0375      2.00000
     69      -6.7313      2.00000
     70      -6.6750      2.00000
     71      -6.6707      2.00000
     72      -6.6218      2.00000
     73      -6.5953      2.00000
     74      -6.5837      2.00000
     75      -6.4891      2.00000
     76      -6.4871      2.00000
     77      -6.3051      2.00000
     78      -6.3006      2.00000
     79      -6.2250      2.00000
     80      -6.2187      2.00000
     81      -6.0020      2.00000
     82      -5.9205      2.00000
     83      -5.7781      2.00000
     84      -5.7512      2.00000
     85      -5.6540      2.00000
     86      -5.5926      2.00000
     87      -5.5795      2.00000
     88      -5.5471      2.00000
     89      -5.5111      2.00000
     90      -5.4606      2.00000
     91      -5.4120      2.00000
     92      -5.3729      2.00000
     93      -5.2122      2.00000
     94      -5.1965      2.00000
     95      -5.0997      2.00000
     96      -5.0971      2.00000
     97      -4.8521      2.00000
     98      -4.8306      2.00000
     99      -4.7712      2.00000
    100      -4.7233      2.00000
    101      -4.6762      2.00000
    102      -4.6630      2.00000
    103      -4.6125      2.00000
    104      -4.5616      2.00000
    105      -4.5480      2.00000
    106      -4.5125      2.00000
    107      -4.4853      2.00000
    108      -4.4493      2.00000
    109      -4.2619      2.00000
    110      -4.2408      2.00000
    111      -4.2062      2.00000
    112      -4.2028      2.00000
    113      -4.1598      2.00000
    114      -4.0605      2.00000
    115      -4.0585      2.00000
    116      -4.0022      2.00000
    117      -3.4908      2.00000
    118      -3.2127      2.00000
    119      -3.0640      2.00000
    120      -2.9917      2.00000
    121      -2.6185      2.00000
    122      -2.6128      2.00000
    123      -2.5435      2.00000
    124      -2.5338      2.00000
    125      -2.4467      2.00000
    126      -2.4231      2.00000
    127      -2.4093      2.00000
    128      -2.3028      2.00000
    129      -2.3021      2.00000
    130      -2.2637      2.00000
    131      -2.2498      2.00000
    132      -2.1939      2.00000
    133      -2.1836      2.00000
    134      -2.1646      2.00000
    135      -2.1169      2.00000
    136      -2.1049      2.00000
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    138      -2.0168      2.00000
    139      -1.9463      2.00000
    140      -1.9213      2.00000
    141      -1.8355      2.00000
    142      -1.8175      2.00000
    143      -1.7745      2.00000
    144      -1.7218      2.00000
    145      -1.4765      2.00000
    146      -1.4475      2.00000
    147      -1.2750      2.00000
    148      -1.2673      2.00000
    149      -1.1787      2.00000
    150      -1.1452      2.00000
    151      -1.0647      2.00000
    152      -1.0284      2.00001
    153      -1.0068      2.00005
    154      -0.8853      2.01503
    155      -0.8639      2.02844
    156      -0.8229      2.06392
    157       3.5484      0.00000
    158       3.5729      0.00000
    159       3.7213      0.00000
    160       3.7603      0.00000
    161       3.8018      0.00000
    162       3.8602      0.00000
    163       3.9231      0.00000
    164       3.9590      0.00000
    165       4.1970      0.00000
    166       4.2069      0.00000
    167       4.2894      0.00000
    168       4.3675      0.00000
    169       4.9105      0.00000
    170       5.3495      0.00000
    171       5.5834      0.00000
    172       5.7681      0.00000
    173       6.0288      0.00000
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    175       6.1575      0.00000
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    178       6.4102      0.00000
    179       6.5730      0.00000
    180       6.7102      0.00000
    181       6.9487      0.00000
    182       6.9755      0.00000
    183       7.1230      0.00000
    184       7.1966      0.00000
    185       7.6630      0.00000
    186       7.6814      0.00000
    187       7.8114      0.00000
    188       7.9207      0.00000
    189       7.9337      0.00000
    190       8.0560      0.00000
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    192       8.1272      0.00000
    193       8.2224      0.00000
    194       8.2396      0.00000
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    196       8.5065      0.00000
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    198       8.6672      0.00000
    199       8.8128      0.00000
    200       8.8987      0.00000
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    202       9.0840      0.00000
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    206       9.4717      0.00000
    207       9.5543      0.00000
    208       9.6825      0.00000
    209       9.7507      0.00000
    210       9.8044      0.00000
    211       9.8845      0.00000
    212       9.9222      0.00000
    213       9.9909      0.00000
    214      10.0894      0.00000
    215      10.1245      0.00000
    216      10.2170      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9525      2.00000
      5     -21.8782      2.00000
      6     -21.8761      2.00000
      7     -21.8426      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7758      2.00000
     13     -20.0352      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0315      2.00000
     17     -19.7782      2.00000
     18     -19.7494      2.00000
     19     -19.6999      2.00000
     20     -19.6827      2.00000
     21     -19.6026      2.00000
     22     -19.6016      2.00000
     23     -19.5472      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5009      2.00000
     27     -19.4688      2.00000
     28     -19.4640      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4633      2.00000
     33      -9.8351      2.00000
     34      -9.8054      2.00000
     35      -9.7555      2.00000
     36      -9.7152      2.00000
     37      -9.6379      2.00000
     38      -9.6261      2.00000
     39      -9.5851      2.00000
     40      -9.5590      2.00000
     41      -9.3849      2.00000
     42      -9.2988      2.00000
     43      -9.2659      2.00000
     44      -9.2205      2.00000
     45      -8.7178      2.00000
     46      -8.7062      2.00000
     47      -8.5844      2.00000
     48      -8.5760      2.00000
     49      -8.4111      2.00000
     50      -8.3598      2.00000
     51      -8.3024      2.00000
     52      -8.2770      2.00000
     53      -8.2106      2.00000
     54      -8.1347      2.00000
     55      -8.1131      2.00000
     56      -7.9868      2.00000
     57      -7.5385      2.00000
     58      -7.5195      2.00000
     59      -7.4927      2.00000
     60      -7.4697      2.00000
     61      -7.3985      2.00000
     62      -7.3757      2.00000
     63      -7.3632      2.00000
     64      -7.3446      2.00000
     65      -7.0975      2.00000
     66      -7.0905      2.00000
     67      -7.0759      2.00000
     68      -7.0473      2.00000
     69      -6.7524      2.00000
     70      -6.6885      2.00000
     71      -6.6778      2.00000
     72      -6.6446      2.00000
     73      -6.5743      2.00000
     74      -6.5544      2.00000
     75      -6.4768      2.00000
     76      -6.4297      2.00000
     77      -6.3226      2.00000
     78      -6.3090      2.00000
     79      -6.2451      2.00000
     80      -6.2021      2.00000
     81      -5.9884      2.00000
     82      -5.9265      2.00000
     83      -5.8111      2.00000
     84      -5.7783      2.00000
     85      -5.6413      2.00000
     86      -5.6084      2.00000
     87      -5.5738      2.00000
     88      -5.5397      2.00000
     89      -5.5034      2.00000
     90      -5.4849      2.00000
     91      -5.4171      2.00000
     92      -5.3657      2.00000
     93      -5.2238      2.00000
     94      -5.1639      2.00000
     95      -5.1189      2.00000
     96      -5.1045      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7385      2.00000
    101      -4.6966      2.00000
    102      -4.6694      2.00000
    103      -4.6252      2.00000
    104      -4.6130      2.00000
    105      -4.5837      2.00000
    106      -4.5139      2.00000
    107      -4.4629      2.00000
    108      -4.4262      2.00000
    109      -4.2660      2.00000
    110      -4.2484      2.00000
    111      -4.2410      2.00000
    112      -4.2166      2.00000
    113      -4.1152      2.00000
    114      -4.0409      2.00000
    115      -4.0112      2.00000
    116      -3.8818      2.00000
    117      -3.3344      2.00000
    118      -3.1310      2.00000
    119      -2.9354      2.00000
    120      -2.8808      2.00000
    121      -2.8043      2.00000
    122      -2.7641      2.00000
    123      -2.6224      2.00000
    124      -2.5358      2.00000
    125      -2.4783      2.00000
    126      -2.4231      2.00000
    127      -2.3660      2.00000
    128      -2.3340      2.00000
    129      -2.2977      2.00000
    130      -2.2732      2.00000
    131      -2.2436      2.00000
    132      -2.2124      2.00000
    133      -2.1747      2.00000
    134      -2.1128      2.00000
    135      -2.0783      2.00000
    136      -2.0484      2.00000
    137      -2.0133      2.00000
    138      -1.9909      2.00000
    139      -1.9609      2.00000
    140      -1.9286      2.00000
    141      -1.8613      2.00000
    142      -1.8003      2.00000
    143      -1.7546      2.00000
    144      -1.7388      2.00000
    145      -1.4826      2.00000
    146      -1.4482      2.00000
    147      -1.3477      2.00000
    148      -1.2882      2.00000
    149      -1.2336      2.00000
    150      -1.1692      2.00000
    151      -1.1341      2.00000
    152      -1.1053      2.00000
    153      -0.9556      2.00081
    154      -0.8920      2.01200
    155      -0.8303      2.05799
    156      -0.7746      2.02683
    157       3.5955      0.00000
    158       3.6404      0.00000
    159       3.7016      0.00000
    160       3.7619      0.00000
    161       3.8257      0.00000
    162       3.8755      0.00000
    163       3.9047      0.00000
    164       3.9477      0.00000
    165       4.1307      0.00000
    166       4.2148      0.00000
    167       4.2622      0.00000
    168       4.3311      0.00000
    169       5.0678      0.00000
    170       5.4353      0.00000
    171       5.5033      0.00000
    172       5.7122      0.00000
    173       5.8471      0.00000
    174       5.9907      0.00000
    175       6.0468      0.00000
    176       6.1661      0.00000
    177       6.3453      0.00000
    178       6.3968      0.00000
    179       6.4615      0.00000
    180       6.6037      0.00000
    181       7.0560      0.00000
    182       7.1061      0.00000
    183       7.2682      0.00000
    184       7.3401      0.00000
    185       7.6650      0.00000
    186       7.7633      0.00000
    187       7.8531      0.00000
    188       7.9511      0.00000
    189       8.0368      0.00000
    190       8.0694      0.00000
    191       8.1401      0.00000
    192       8.2209      0.00000
    193       8.3413      0.00000
    194       8.3691      0.00000
    195       8.4281      0.00000
    196       8.4792      0.00000
    197       8.6131      0.00000
    198       8.6652      0.00000
    199       8.8266      0.00000
    200       8.9433      0.00000
    201       9.0517      0.00000
    202       9.1138      0.00000
    203       9.1680      0.00000
    204       9.2755      0.00000
    205       9.3040      0.00000
    206       9.4121      0.00000
    207       9.5107      0.00000
    208       9.5722      0.00000
    209       9.6616      0.00000
    210       9.7458      0.00000
    211       9.8145      0.00000
    212       9.8995      0.00000
    213       9.9865      0.00000
    214      10.0333      0.00000
    215      10.1084      0.00000
    216      10.1507      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9525      2.00000
      5     -21.8782      2.00000
      6     -21.8761      2.00000
      7     -21.8427      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7758      2.00000
     13     -20.0352      2.00000
     14     -20.0331      2.00000
     15     -20.0321      2.00000
     16     -20.0315      2.00000
     17     -19.7782      2.00000
     18     -19.7494      2.00000
     19     -19.6999      2.00000
     20     -19.6827      2.00000
     21     -19.6026      2.00000
     22     -19.6015      2.00000
     23     -19.5473      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4641      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4633      2.00000
     33      -9.8351      2.00000
     34      -9.8053      2.00000
     35      -9.7555      2.00000
     36      -9.7151      2.00000
     37      -9.6379      2.00000
     38      -9.6262      2.00000
     39      -9.5852      2.00000
     40      -9.5589      2.00000
     41      -9.3849      2.00000
     42      -9.2987      2.00000
     43      -9.2660      2.00000
     44      -9.2204      2.00000
     45      -8.7177      2.00000
     46      -8.7063      2.00000
     47      -8.5844      2.00000
     48      -8.5761      2.00000
     49      -8.4111      2.00000
     50      -8.3596      2.00000
     51      -8.3024      2.00000
     52      -8.2771      2.00000
     53      -8.2107      2.00000
     54      -8.1347      2.00000
     55      -8.1131      2.00000
     56      -7.9868      2.00000
     57      -7.5386      2.00000
     58      -7.5193      2.00000
     59      -7.4929      2.00000
     60      -7.4697      2.00000
     61      -7.3986      2.00000
     62      -7.3755      2.00000
     63      -7.3631      2.00000
     64      -7.3447      2.00000
     65      -7.0976      2.00000
     66      -7.0906      2.00000
     67      -7.0757      2.00000
     68      -7.0473      2.00000
     69      -6.7524      2.00000
     70      -6.6884      2.00000
     71      -6.6776      2.00000
     72      -6.6446      2.00000
     73      -6.5743      2.00000
     74      -6.5545      2.00000
     75      -6.4768      2.00000
     76      -6.4297      2.00000
     77      -6.3225      2.00000
     78      -6.3095      2.00000
     79      -6.2452      2.00000
     80      -6.2017      2.00000
     81      -5.9884      2.00000
     82      -5.9264      2.00000
     83      -5.8110      2.00000
     84      -5.7786      2.00000
     85      -5.6411      2.00000
     86      -5.6085      2.00000
     87      -5.5739      2.00000
     88      -5.5397      2.00000
     89      -5.5034      2.00000
     90      -5.4848      2.00000
     91      -5.4173      2.00000
     92      -5.3656      2.00000
     93      -5.2237      2.00000
     94      -5.1640      2.00000
     95      -5.1190      2.00000
     96      -5.1044      2.00000
     97      -4.8882      2.00000
     98      -4.8299      2.00000
     99      -4.7762      2.00000
    100      -4.7385      2.00000
    101      -4.6969      2.00000
    102      -4.6694      2.00000
    103      -4.6252      2.00000
    104      -4.6129      2.00000
    105      -4.5836      2.00000
    106      -4.5140      2.00000
    107      -4.4627      2.00000
    108      -4.4264      2.00000
    109      -4.2661      2.00000
    110      -4.2483      2.00000
    111      -4.2409      2.00000
    112      -4.2167      2.00000
    113      -4.1152      2.00000
    114      -4.0409      2.00000
    115      -4.0113      2.00000
    116      -3.8817      2.00000
    117      -3.3345      2.00000
    118      -3.1310      2.00000
    119      -2.9353      2.00000
    120      -2.8808      2.00000
    121      -2.8043      2.00000
    122      -2.7642      2.00000
    123      -2.6223      2.00000
    124      -2.5357      2.00000
    125      -2.4783      2.00000
    126      -2.4233      2.00000
    127      -2.3660      2.00000
    128      -2.3338      2.00000
    129      -2.2977      2.00000
    130      -2.2733      2.00000
    131      -2.2435      2.00000
    132      -2.2125      2.00000
    133      -2.1746      2.00000
    134      -2.1127      2.00000
    135      -2.0783      2.00000
    136      -2.0485      2.00000
    137      -2.0133      2.00000
    138      -1.9909      2.00000
    139      -1.9610      2.00000
    140      -1.9285      2.00000
    141      -1.8613      2.00000
    142      -1.8003      2.00000
    143      -1.7549      2.00000
    144      -1.7385      2.00000
    145      -1.4825      2.00000
    146      -1.4483      2.00000
    147      -1.3477      2.00000
    148      -1.2883      2.00000
    149      -1.2336      2.00000
    150      -1.1692      2.00000
    151      -1.1341      2.00000
    152      -1.1052      2.00000
    153      -0.9558      2.00081
    154      -0.8919      2.01202
    155      -0.8304      2.05797
    156      -0.7746      2.02679
    157       3.5953      0.00000
    158       3.6408      0.00000
    159       3.7016      0.00000
    160       3.7618      0.00000
    161       3.8256      0.00000
    162       3.8755      0.00000
    163       3.9050      0.00000
    164       3.9475      0.00000
    165       4.1308      0.00000
    166       4.2146      0.00000
    167       4.2622      0.00000
    168       4.3312      0.00000
    169       5.0678      0.00000
    170       5.4355      0.00000
    171       5.5033      0.00000
    172       5.7119      0.00000
    173       5.8470      0.00000
    174       5.9911      0.00000
    175       6.0466      0.00000
    176       6.1661      0.00000
    177       6.3455      0.00000
    178       6.3966      0.00000
    179       6.4611      0.00000
    180       6.6042      0.00000
    181       7.0560      0.00000
    182       7.1061      0.00000
    183       7.2681      0.00000
    184       7.3400      0.00000
    185       7.6649      0.00000
    186       7.7635      0.00000
    187       7.8534      0.00000
    188       7.9510      0.00000
    189       8.0363      0.00000
    190       8.0693      0.00000
    191       8.1400      0.00000
    192       8.2208      0.00000
    193       8.3414      0.00000
    194       8.3694      0.00000
    195       8.4287      0.00000
    196       8.4788      0.00000
    197       8.6128      0.00000
    198       8.6652      0.00000
    199       8.8266      0.00000
    200       8.9435      0.00000
    201       9.0515      0.00000
    202       9.1141      0.00000
    203       9.1677      0.00000
    204       9.2752      0.00000
    205       9.3038      0.00000
    206       9.4124      0.00000
    207       9.5107      0.00000
    208       9.5722      0.00000
    209       9.6614      0.00000
    210       9.7461      0.00000
    211       9.8146      0.00000
    212       9.8995      0.00000
    213       9.9862      0.00000
    214      10.0342      0.00000
    215      10.1085      0.00000
    216      10.1510      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.132
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.264  39.663 249.870

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.77
    STRESS:  cpu time    7.53: real time    7.53
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.86261 -2965.33499 -3819.04821    -0.49460    -0.05067    -0.01865
  Hartree  3196.45426  3660.99871  3275.01879    -0.23080    -0.03902    -0.00574
  E(xc)   -1437.39890 -1434.99977 -1436.87560    -0.00099     0.00001    -0.00023
  Local   -3194.99729 -4499.79107 -3309.44964     0.72772     0.10659     0.02374
  n-local  -948.36340  -979.41036  -965.25980     0.01655     0.00498    -0.00034
  augment   313.69451   319.29719   317.86384    -0.00590    -0.00189     0.00010
  Kinetic  5261.17717  5254.23039  5293.34701    -0.00778    -0.03583     0.00241
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89749     0.18383     0.79013     0.00420    -0.01583     0.00129
  in kB       1.88175     0.38544     1.65666     0.00881    -0.03318     0.00270
  external pressure =        1.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.167E-03 -.730E-03 -.188E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.794E-04 -.419E-04 -.374E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.571E-03 0.530E-03 0.243E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.203E-03 0.924E-04 -.105E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   -.273E-03 -.247E-05 0.162E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.170E-03 0.193E-03 -.295E-03
   0.834E+02 0.987E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.107E-02 -.219E-03 0.305E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.316E-03 0.411E-04 -.491E-04
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.136E-02 0.113E-02 -.129E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.666E-03 0.337E-03 0.362E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.106E-02 -.393E-04 -.278E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.612E-03 -.198E-03 0.295E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.845E-03 0.144E-02 -.136E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.256E-03 -.285E-04 0.204E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.327E-03 0.684E-04 -.192E-03
   0.641E+02 -.753E+02 0.128E+03   -.471E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.148E-03 0.122E-03 0.801E-03
   -.819E+02 -.160E+03 -.482E+01   0.912E+02 0.183E+03 -.287E+02   -.933E+01 -.228E+02 0.335E+02   0.197E-02 -.326E-03 0.137E-02
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.384E-03 -.186E-04 -.348E-03
   -.820E+02 0.160E+03 -.484E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.319E-03 -.343E-04 0.854E-03
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.181E-03 -.303E-03 -.405E-03
   0.100E+02 -.161E+03 0.416E+01   -.199E+02 0.185E+03 0.297E+02   0.981E+01 -.245E+02 -.339E+02   0.179E-02 0.400E-03 0.137E-02
   -.995E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.338E+02   0.381E-03 -.522E-03 -.103E-02
   0.994E+01 0.161E+03 0.413E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   -.415E-03 0.783E-04 0.606E-03
   -.996E+01 -.161E+03 0.414E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   -.495E-03 0.266E-04 -.865E-03
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.248E-04 -.487E-03 -.274E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.101E-04 -.835E-04 -.859E-04
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.751E-04 0.309E-04 0.215E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.312E-04 0.180E-03 0.791E-04
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   0.123E-02 0.149E-02 -.856E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.108E-03 0.674E-04 -.822E-04
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.309E-03 0.330E-04 0.146E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.272E-03 -.564E-04 0.144E-03
   -.267E+02 0.110E+03 -.467E+01   0.271E+02 -.118E+03 0.453E+01   -.283E+00 0.777E+01 0.148E+00   0.224E-02 0.487E-04 0.978E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   0.257E-03 -.106E-03 -.500E-03
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.289E+00 -.777E+01 0.151E+00   -.277E-03 0.163E-04 0.494E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   -.185E-03 0.538E-05 -.398E-03
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   0.600E-04 -.659E-04 -.949E-04
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.372E-04 -.298E-04 0.165E-04
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.881E-04 -.604E-04 0.475E-04
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.262E-04 0.303E-04 0.362E-04
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.107E-03 0.272E-05 0.350E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.489E-05 0.133E-04 -.397E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.680E-05 -.203E-05 0.429E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.798E-05 -.334E-04 0.680E-05
   -.748E+01 0.547E+02 -.792E+00   0.781E+01 -.604E+02 0.699E+00   -.354E+00 0.568E+01 0.964E-01   0.343E-03 -.122E-04 0.199E-03
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   0.721E-04 -.121E-04 -.167E-03
   -.709E+01 -.548E+02 -.744E+00   0.741E+01 0.604E+02 0.646E+00   -.312E+00 -.569E+01 0.946E-01   -.106E-03 -.107E-04 0.135E-03
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   -.573E-04 0.518E-04 -.150E-03
   -.117E+02 -.278E+02 0.234E+02   0.123E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.113E-03 0.164E-05 0.163E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.509E-04 -.750E-05 -.846E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.117E-03 0.429E-04 0.129E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.366E-04 -.947E-05 -.776E-04
   0.360E+01 0.243E+02 0.305E+02   -.287E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.180E-03 0.245E-04 0.160E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.694E-04 0.236E-04 -.114E-03
   0.361E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.137E-03 0.118E-04 0.720E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.243E-04 -.670E-05 -.993E-04
   -.389E+02 0.802E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.164E-03 0.295E-04 0.127E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.366E-04 -.212E-04 -.135E-03
   -.389E+02 -.799E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.794E-04 0.245E-04 0.974E-04
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.266E-04 0.169E-04 -.895E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.116E-03 -.473E-04 0.578E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.597E-04 -.553E-04 -.143E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.581E-04 0.241E-05 0.116E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.369E-04 0.184E-04 -.651E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.125E-03 0.665E-05 0.394E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.102E-03 -.505E-04 -.208E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.915E-04 -.579E-04 0.130E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.357E-04 0.274E-04 -.673E-04
   -.511E+02 0.348E+00 0.463E+02   0.561E+02 0.112E+00 -.493E+02   -.495E+01 -.466E+00 0.294E+01   -.793E-03 0.473E-04 0.653E-03
   0.511E+02 -.347E+00 0.463E+02   -.560E+02 -.113E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.312E-03 -.355E-04 -.584E-03
   -.511E+02 -.345E+00 0.463E+02   0.560E+02 -.116E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   0.498E-03 0.563E-04 0.481E-03
   0.511E+02 0.347E+00 0.463E+02   -.561E+02 0.114E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.105E-03 0.668E-04 -.636E-03
   0.140E+03 0.201E+02 0.403E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.751E-03 -.105E-03 0.383E-03
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.330E-03 -.177E-03 -.760E-03
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.410E-03 -.254E-03 0.522E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.310E-03 0.174E-03 -.402E-03
   -.310E+02 0.555E+01 -.111E+01   0.303E+02 -.569E+01 0.992E+00   0.642E+00 0.144E+00 0.116E+00   0.187E-02 -.957E-03 -.433E-03
   0.310E+02 -.554E+01 -.108E+01   -.304E+02 0.569E+01 0.958E+00   -.642E+00 -.144E+00 0.115E+00   0.114E-02 0.225E-03 0.726E-03
   -.310E+02 -.555E+01 -.111E+01   0.304E+02 0.569E+01 0.990E+00   0.641E+00 -.145E+00 0.115E+00   -.127E-02 0.481E-03 0.204E-03
   0.310E+02 0.555E+01 -.111E+01   -.303E+02 -.570E+01 0.994E+00   -.642E+00 0.145E+00 0.116E+00   -.495E-03 -.120E-03 0.194E-03
 -----------------------------------------------------------------------------------------------
   0.721E-01 0.415E-02 -.869E+02   -.224E-12 -.258E-12 -.217E-12   -.800E-01 -.623E-02 0.868E+02   0.759E-02 0.239E-02 0.397E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008219      0.000584      0.002040
      5.85174      4.41008      7.77832         0.008408     -0.000748      0.003109
      7.23227      0.58482      2.05292        -0.008497     -0.000281      0.002632
      1.49040      7.06570      7.77832         0.008374      0.000800      0.002338
      1.17849      1.78907      2.03720        -0.002349      0.006442      0.002139
      7.54419      5.86146      7.76259         0.001872     -0.006367      0.002787
      5.53982      2.03619      2.03720        -0.002256     -0.006334      0.003448
      3.18285      5.61433      7.76259         0.002275      0.006377      0.001878
      3.88750      5.58035      0.47905        -0.002206      0.001492     -0.001314
      4.83517      2.07017      6.20445         0.001534     -0.001449     -0.000998
      8.24884      5.89543      0.47905        -0.001143     -0.001265     -0.000812
      0.47384      1.75509      6.20445         0.001603      0.001175     -0.001846
      2.19921      7.04183      0.44383         0.003245     -0.000650     -0.000688
      6.52346      0.60869      6.16923        -0.002955      0.000118     -0.000907
      6.56055      4.43396      0.44383         0.003075      0.000335     -0.000409
      2.16213      3.21657      6.16923        -0.003051     -0.000266     -0.001306
      4.95944      4.93485      3.06032        -0.010293      0.001773     -0.010424
      3.76324      2.71567      8.78572        -0.002015      0.004416     -0.006492
      0.59810      6.54093      3.06032         0.001911      0.004471     -0.006042
      8.12457      1.10959      8.78572        -0.001943     -0.004415     -0.006044
      4.40000      4.87738      5.22096        -0.012758     -0.013634     -0.003874
      4.32268      2.77314     10.94636         0.000096      0.006231      0.002560
      0.03866      6.59841      5.22096        -0.000115      0.006179      0.003032
      8.68401      1.05212     10.94636         0.000123     -0.006196      0.001765
      2.37244      2.12406      1.73943         0.014803     -0.016166     -0.013857
      6.35023      5.52646      7.46483        -0.014377      0.016023     -0.013713
      6.73378      1.70120      1.73943         0.015237      0.015923     -0.013964
      1.98889      5.94933      7.46483        -0.014698     -0.016361     -0.014217
      2.81168      6.04831      0.95156        -0.005133     -0.007067      0.013241
      5.91099      1.60222      6.67695         0.005253      0.007593      0.013510
      7.17302      5.42748      0.95156        -0.005425      0.006978      0.012958
      1.54966      2.22304      6.67695         0.005682     -0.007305      0.013289
      4.70718      4.30298      4.13649         0.042600      0.005676      0.008374
      4.01549      3.34754      9.86189         0.000836     -0.014486      0.005309
      0.34584      7.17281      4.13649        -0.000770     -0.014541      0.005216
      8.37683      0.47772      9.86189         0.000772      0.014496      0.005149
      2.98832      1.39735      1.17067        -0.000989      0.002185      0.001023
      5.73435      6.25318      6.89606         0.000976     -0.002060      0.001057
      7.34966      2.42791      1.17067        -0.000984     -0.002193      0.001035
      1.37301      5.22261      6.89606         0.001009      0.002181      0.001035
      2.37727      5.57205      1.85315         0.000412      0.001237     -0.000852
      6.34540      2.07847      7.57855        -0.000242     -0.001169     -0.000513
      6.73861      5.90374      1.85315         0.000260     -0.001111     -0.000489
      1.98406      1.74679      7.57855        -0.000271      0.001119     -0.000547
      4.77019      3.19589      4.11436        -0.019280      0.011793      0.005866
      3.95998      4.45464      9.83976         0.000189     -0.000933     -0.001242
      0.40136      0.62937      4.11436        -0.000164     -0.000945     -0.001226
      8.32132      7.02115      9.83976         0.000191      0.000942     -0.001256
      0.71609      4.85159      3.46300        -0.000714      0.002407      0.001400
      8.00658      2.79893      9.18840         0.000759     -0.002455      0.001368
      5.07743      6.62420      3.46300        -0.001619     -0.002684      0.000820
      3.64524      1.02633      9.18840         0.000745      0.002413      0.001388
      0.74117      3.15247      3.13074        -0.002764      0.007549      0.007826
      7.98150      4.49805      8.85614         0.002839     -0.007577      0.007846
      5.10251      0.67279      3.13074        -0.002958     -0.007812      0.007813
      3.62016      6.97773      8.85614         0.002815      0.007570      0.007830
      1.38574      3.72703      4.60455        -0.002617      0.002664     -0.006967
      7.33694      3.92350     10.32994         0.002716     -0.002691     -0.006961
      5.74708      0.09823      4.60455        -0.002729     -0.002597     -0.006973
      2.97560      7.55229     10.32994         0.002728      0.002685     -0.006954
      7.95018      4.68042      4.99747         0.003616     -0.003832     -0.001601
      0.77249      2.97011     10.72287        -0.003610      0.003826     -0.001572
      3.58884      6.79537      4.99747         0.003457      0.003591     -0.001817
      5.13383      0.85515     10.72287        -0.003621     -0.003848     -0.001621
      8.13240      3.03149      5.17369        -0.000511      0.006776     -0.003791
      0.59027      4.61903     10.89909         0.000669     -0.006781     -0.003854
      3.77106      0.79377      5.17369        -0.000676     -0.006496     -0.004135
      4.95161      6.85675     10.89909         0.000617      0.006793     -0.003879
      0.63090      3.88174      3.88237         0.009378     -0.005378     -0.001337
      8.09177      3.76879      9.60776        -0.009233      0.005344     -0.001366
      4.99224      7.59405      3.88237         0.009389      0.005484     -0.001135
      3.73043      0.05648      9.60776        -0.009314     -0.005335     -0.001166
      8.04581      3.79255      4.47702        -0.010611     -0.004273      0.003088
      0.67686      3.85797     10.20242         0.010559      0.004159      0.003615
      3.68447      0.03271      4.47702        -0.010509      0.004165      0.003913
      5.03820      7.61781     10.20242         0.010684     -0.004193      0.003085
      4.72373      3.82033      1.26521         0.000375      0.000929     -0.001639
      3.99894      3.83020      6.99060        -0.000718     -0.001062     -0.001659
      0.36239      0.00493      1.26521         0.000739     -0.000667     -0.001580
      8.36028      7.64559      6.99060        -0.000480      0.000726     -0.001742
 -----------------------------------------------------------------------------------
    total drift:                               -0.000321      0.000304     -0.157389


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62184849 eV

  energy  without entropy=     -482.63909275  energy(sigma->0) =     -482.62759658

 d Force = 0.5174194E-03[-0.151E-03, 0.119E-02]  d Energy = 0.4990810E-03 0.183E-04
 d Force = 0.4370123E+00[ 0.437E+00, 0.437E+00]  d Ewald  = 0.4370123E+00-0.473E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  40/ 66
  Displacement:        1/  2
  Total:              79/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.88: real time    0.89
     LOOP+:  cpu time   40.87: real time   40.95


----------------------------------------- Iteration   81(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.77: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.86: real time    4.87

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.1071265E-03  (-0.5213592E-02)
 number of electron     312.0020636 magnetization 
 augmentation part       51.5868536 magnetization 

 Broyden mixing:
  rms(total) = 0.98704E-02    rms(broyden)= 0.98564E-02
  rms(prec ) = 0.11242E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05201860
  -Hartree energ DENC   =    -10132.56102079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33527524
  PAW double counting   =     28141.75084744   -28902.89108465
  entropy T*S    EENTRO =         0.01724389
  eigenvalues    EBANDS =     -2544.61039678
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62195578 eV

  energy without entropy =     -482.63919967  energy(sigma->0) =     -482.62770375


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.28: real time    5.28
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.36: real time    5.37

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) : 0.7954880E-04  (-0.2193558E-04)
 number of electron     312.0020636 magnetization 
 augmentation part       51.5868787 magnetization 

 Broyden mixing:
  rms(total) = 0.55376E-02    rms(broyden)= 0.55363E-02
  rms(prec ) = 0.62426E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2363
  2.2363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05201860
  -Hartree energ DENC   =    -10132.56770504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33551826
  PAW double counting   =     28141.85217325   -28902.99262147
  entropy T*S    EENTRO =         0.01724112
  eigenvalues    EBANDS =     -2544.60366223
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62187623 eV

  energy without entropy =     -482.63911735  energy(sigma->0) =     -482.62762327


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.42: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.51

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.2386597E-04  (-0.8143377E-05)
 number of electron     312.0020636 magnetization 
 augmentation part       51.5868743 magnetization 

 Broyden mixing:
  rms(total) = 0.63028E-03    rms(broyden)= 0.62977E-03
  rms(prec ) = 0.79064E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6867
  1.1575  2.2159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05201860
  -Hartree energ DENC   =    -10132.57782280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33602910
  PAW double counting   =     28141.96794472   -28903.10871265
  entropy T*S    EENTRO =         0.01723747
  eigenvalues    EBANDS =     -2544.59370809
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62185237 eV

  energy without entropy =     -482.63908984  energy(sigma->0) =     -482.62759819


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.58: real time    5.58
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.61: real time    5.63

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) : 0.1759081E-06  (-0.5645444E-06)
 number of electron     312.0020636 magnetization 
 augmentation part       51.5868743 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05201860
  -Hartree energ DENC   =    -10132.57686610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33600724
  PAW double counting   =     28141.97562080   -28903.11642242
  entropy T*S    EENTRO =         0.01723730
  eigenvalues    EBANDS =     -2544.59460890
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62185219 eV

  energy without entropy =     -482.63908949  energy(sigma->0) =     -482.62759796


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8693
   2-  1s   -505.8691
   3-  1s   -505.8689
   4-  1s   -505.8693
   5-  1s   -506.0269
   6-  1s   -506.0268
   7-  1s   -506.0264
   8-  1s   -506.0269
   9-  1s   -506.0322
  10-  1s   -506.0321
  11-  1s   -506.0320
  12-  1s   -506.0321
  13-  1s   -506.1471
  14-  1s   -506.1469
  15-  1s   -506.1469
  16-  1s   -506.1471
  17-  1s   -505.9753
  18-  1s   -505.9741
  19-  1s   -505.9741
  20-  1s   -505.9741
  21-  1s   -505.9148
  22-  1s   -505.9164
  23-  1s   -505.9163
  24-  1s   -505.9163
  25-  1s   -267.2573
  26-  1s   -267.2570
  27-  1s   -267.2569
  28-  1s   -267.2573
  29-  1s   -267.3744
  30-  1s   -267.3741
  31-  1s   -267.3740
  32-  1s   -267.3742
  33-  1s   -267.2745
  34-  1s   -267.2751
  35-  1s   -267.2751
  36-  1s   -267.2751
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3145
  70-  1s   -378.3144
  71-  1s   -378.3144
  72-  1s   -378.3144
  73-  1s   -376.6141
  74-  1s   -376.6140
  75-  1s   -376.6144
  76-  1s   -376.6140
  77-  1s  -9518.5431  2s  -1151.9871  2p   -997.6374  3s   -123.5716  3p    -77.7689
     
  78-  1s  -9518.5433  2s  -1151.9874  2p   -997.6376  3s   -123.5717  3p    -77.7691
     
  79-  1s  -9518.5431  2s  -1151.9872  2p   -997.6375  3s   -123.5716  3p    -77.7690
     
  80-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5718  3p    -77.7691
     

 E-fermi :  -0.6833     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0696      2.00000
      2     -22.0260      2.00000
      3     -21.9418      2.00000
      4     -21.9399      2.00000
      5     -21.8683      2.00000
      6     -21.8676      2.00000
      7     -21.8351      2.00000
      8     -21.8231      2.00000
      9     -21.8086      2.00000
     10     -21.7900      2.00000
     11     -21.7842      2.00000
     12     -21.7673      2.00000
     13     -20.0416      2.00000
     14     -20.0344      2.00000
     15     -20.0317      2.00000
     16     -20.0311      2.00000
     17     -19.8457      2.00000
     18     -19.7951      2.00000
     19     -19.6586      2.00000
     20     -19.6542      2.00000
     21     -19.5994      2.00000
     22     -19.5810      2.00000
     23     -19.5562      2.00000
     24     -19.5425      2.00000
     25     -19.5183      2.00000
     26     -19.4684      2.00000
     27     -19.4672      2.00000
     28     -19.4650      2.00000
     29     -14.4694      2.00000
     30     -14.4683      2.00000
     31     -14.4617      2.00000
     32     -14.4609      2.00000
     33      -9.9373      2.00000
     34      -9.8831      2.00000
     35      -9.8639      2.00000
     36      -9.8056      2.00000
     37      -9.7415      2.00000
     38      -9.6711      2.00000
     39      -9.5969      2.00000
     40      -9.5915      2.00000
     41      -9.2702      2.00000
     42      -9.1523      2.00000
     43      -9.1301      2.00000
     44      -9.0393      2.00000
     45      -8.5985      2.00000
     46      -8.5970      2.00000
     47      -8.5918      2.00000
     48      -8.5708      2.00000
     49      -8.5227      2.00000
     50      -8.5220      2.00000
     51      -8.2618      2.00000
     52      -8.2451      2.00000
     53      -8.2318      2.00000
     54      -8.2247      2.00000
     55      -7.8154      2.00000
     56      -7.6449      2.00000
     57      -7.6281      2.00000
     58      -7.6091      2.00000
     59      -7.5387      2.00000
     60      -7.4426      2.00000
     61      -7.4294      2.00000
     62      -7.4198      2.00000
     63      -7.3521      2.00000
     64      -7.3361      2.00000
     65      -7.1527      2.00000
     66      -7.1367      2.00000
     67      -7.1293      2.00000
     68      -7.0486      2.00000
     69      -6.8060      2.00000
     70      -6.7700      2.00000
     71      -6.7394      2.00000
     72      -6.7287      2.00000
     73      -6.6529      2.00000
     74      -6.5494      2.00000
     75      -6.4861      2.00000
     76      -6.3977      2.00000
     77      -6.2658      2.00000
     78      -6.2068      2.00000
     79      -6.1103      2.00000
     80      -6.0830      2.00000
     81      -6.0538      2.00000
     82      -5.9079      2.00000
     83      -5.7573      2.00000
     84      -5.7156      2.00000
     85      -5.6811      2.00000
     86      -5.5976      2.00000
     87      -5.5754      2.00000
     88      -5.5553      2.00000
     89      -5.4952      2.00000
     90      -5.4481      2.00000
     91      -5.4180      2.00000
     92      -5.4026      2.00000
     93      -5.3017      2.00000
     94      -5.2338      2.00000
     95      -5.1432      2.00000
     96      -5.0657      2.00000
     97      -4.9867      2.00000
     98      -4.9594      2.00000
     99      -4.8247      2.00000
    100      -4.7698      2.00000
    101      -4.7550      2.00000
    102      -4.6332      2.00000
    103      -4.5851      2.00000
    104      -4.5692      2.00000
    105      -4.5183      2.00000
    106      -4.4822      2.00000
    107      -4.4394      2.00000
    108      -4.4191      2.00000
    109      -4.2606      2.00000
    110      -4.2431      2.00000
    111      -4.2037      2.00000
    112      -4.1353      2.00000
    113      -4.0992      2.00000
    114      -3.8961      2.00000
    115      -3.7724      2.00000
    116      -3.7673      2.00000
    117      -3.7466      2.00000
    118      -3.3499      2.00000
    119      -2.9820      2.00000
    120      -2.8442      2.00000
    121      -2.8107      2.00000
    122      -2.7219      2.00000
    123      -2.6722      2.00000
    124      -2.6623      2.00000
    125      -2.5901      2.00000
    126      -2.5052      2.00000
    127      -2.4767      2.00000
    128      -2.4441      2.00000
    129      -2.3615      2.00000
    130      -2.3130      2.00000
    131      -2.2925      2.00000
    132      -2.2893      2.00000
    133      -2.2026      2.00000
    134      -2.1682      2.00000
    135      -2.1078      2.00000
    136      -2.0875      2.00000
    137      -2.0760      2.00000
    138      -2.0561      2.00000
    139      -1.8707      2.00000
    140      -1.8647      2.00000
    141      -1.8266      2.00000
    142      -1.6534      2.00000
    143      -1.6416      2.00000
    144      -1.6304      2.00000
    145      -1.3524      2.00000
    146      -1.3061      2.00000
    147      -1.3060      2.00000
    148      -1.2425      2.00000
    149      -1.2415      2.00000
    150      -1.2143      2.00000
    151      -1.1646      2.00000
    152      -1.0576      2.00000
    153      -1.0275      2.00001
    154      -0.8156      2.06832
    155      -0.7469      1.87116
    156      -0.6972      1.23215
    157       3.5925      0.00000
    158       3.6315      0.00000
    159       3.6915      0.00000
    160       3.7630      0.00000
    161       3.7825      0.00000
    162       3.8889      0.00000
    163       4.0245      0.00000
    164       4.0733      0.00000
    165       4.1129      0.00000
    166       4.1255      0.00000
    167       4.2117      0.00000
    168       4.3917      0.00000
    169       4.6194      0.00000
    170       5.1042      0.00000
    171       5.7015      0.00000
    172       5.8613      0.00000
    173       6.0739      0.00000
    174       6.1389      0.00000
    175       6.3193      0.00000
    176       6.3985      0.00000
    177       6.5799      0.00000
    178       6.5967      0.00000
    179       6.7145      0.00000
    180       6.7670      0.00000
    181       6.8681      0.00000
    182       7.1123      0.00000
    183       7.1323      0.00000
    184       7.4114      0.00000
    185       7.4693      0.00000
    186       7.6085      0.00000
    187       7.7294      0.00000
    188       7.7438      0.00000
    189       7.8674      0.00000
    190       7.9211      0.00000
    191       8.0120      0.00000
    192       8.2316      0.00000
    193       8.2321      0.00000
    194       8.2651      0.00000
    195       8.3173      0.00000
    196       8.4375      0.00000
    197       8.5587      0.00000
    198       8.7079      0.00000
    199       8.7356      0.00000
    200       8.7646      0.00000
    201       8.9241      0.00000
    202       9.0863      0.00000
    203       9.2597      0.00000
    204       9.2759      0.00000
    205       9.2803      0.00000
    206       9.3794      0.00000
    207       9.4434      0.00000
    208       9.5957      0.00000
    209       9.7444      0.00000
    210       9.7471      0.00000
    211       9.7595      0.00000
    212       9.9043      0.00000
    213       9.9973      0.00000
    214      10.1733      0.00000
    215      10.1796      0.00000
    216      10.1921      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0048      2.00000
      3     -21.9830      2.00000
      4     -21.9605      2.00000
      5     -21.8561      2.00000
      6     -21.8537      2.00000
      7     -21.8361      2.00000
      8     -21.8295      2.00000
      9     -21.8070      2.00000
     10     -21.7997      2.00000
     11     -21.7815      2.00000
     12     -21.7716      2.00000
     13     -20.0388      2.00000
     14     -20.0341      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8038      2.00000
     18     -19.7603      2.00000
     19     -19.7130      2.00000
     20     -19.6909      2.00000
     21     -19.5783      2.00000
     22     -19.5606      2.00000
     23     -19.5501      2.00000
     24     -19.5419      2.00000
     25     -19.5152      2.00000
     26     -19.4888      2.00000
     27     -19.4732      2.00000
     28     -19.4718      2.00000
     29     -14.4674      2.00000
     30     -14.4663      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9211      2.00000
     34      -9.8911      2.00000
     35      -9.8386      2.00000
     36      -9.8100      2.00000
     37      -9.7192      2.00000
     38      -9.6567      2.00000
     39      -9.6426      2.00000
     40      -9.6179      2.00000
     41      -9.2393      2.00000
     42      -9.1815      2.00000
     43      -9.0573      2.00000
     44      -9.0248      2.00000
     45      -8.6123      2.00000
     46      -8.6029      2.00000
     47      -8.5883      2.00000
     48      -8.5782      2.00000
     49      -8.4776      2.00000
     50      -8.4172      2.00000
     51      -8.3001      2.00000
     52      -8.2590      2.00000
     53      -8.2433      2.00000
     54      -8.1906      2.00000
     55      -8.1112      2.00000
     56      -7.9647      2.00000
     57      -7.5914      2.00000
     58      -7.5273      2.00000
     59      -7.4520      2.00000
     60      -7.4184      2.00000
     61      -7.4182      2.00000
     62      -7.3912      2.00000
     63      -7.3870      2.00000
     64      -7.3548      2.00000
     65      -7.1428      2.00000
     66      -7.1297      2.00000
     67      -7.0799      2.00000
     68      -7.0573      2.00000
     69      -6.7839      2.00000
     70      -6.7303      2.00000
     71      -6.6841      2.00000
     72      -6.6362      2.00000
     73      -6.5887      2.00000
     74      -6.5630      2.00000
     75      -6.4222      2.00000
     76      -6.3954      2.00000
     77      -6.3058      2.00000
     78      -6.2467      2.00000
     79      -6.2125      2.00000
     80      -6.1388      2.00000
     81      -5.9830      2.00000
     82      -5.8488      2.00000
     83      -5.8425      2.00000
     84      -5.7270      2.00000
     85      -5.6900      2.00000
     86      -5.6157      2.00000
     87      -5.5823      2.00000
     88      -5.5566      2.00000
     89      -5.5081      2.00000
     90      -5.4912      2.00000
     91      -5.4288      2.00000
     92      -5.4173      2.00000
     93      -5.1949      2.00000
     94      -5.1613      2.00000
     95      -5.1484      2.00000
     96      -5.0746      2.00000
     97      -4.8650      2.00000
     98      -4.8113      2.00000
     99      -4.7858      2.00000
    100      -4.6900      2.00000
    101      -4.6794      2.00000
    102      -4.6265      2.00000
    103      -4.6242      2.00000
    104      -4.5686      2.00000
    105      -4.5650      2.00000
    106      -4.5116      2.00000
    107      -4.4950      2.00000
    108      -4.4375      2.00000
    109      -4.2507      2.00000
    110      -4.2289      2.00000
    111      -4.1595      2.00000
    112      -4.1436      2.00000
    113      -4.1035      2.00000
    114      -4.0448      2.00000
    115      -4.0238      2.00000
    116      -3.9784      2.00000
    117      -3.6306      2.00000
    118      -3.2887      2.00000
    119      -3.2717      2.00000
    120      -3.1070      2.00000
    121      -2.6446      2.00000
    122      -2.6421      2.00000
    123      -2.5923      2.00000
    124      -2.5396      2.00000
    125      -2.4781      2.00000
    126      -2.4319      2.00000
    127      -2.3999      2.00000
    128      -2.3958      2.00000
    129      -2.3097      2.00000
    130      -2.2704      2.00000
    131      -2.2413      2.00000
    132      -2.2004      2.00000
    133      -2.1936      2.00000
    134      -2.1641      2.00000
    135      -2.1445      2.00000
    136      -2.1198      2.00000
    137      -2.0770      2.00000
    138      -2.0135      2.00000
    139      -1.9756      2.00000
    140      -1.8604      2.00000
    141      -1.8552      2.00000
    142      -1.7261      2.00000
    143      -1.6655      2.00000
    144      -1.6595      2.00000
    145      -1.3643      2.00000
    146      -1.2939      2.00000
    147      -1.2856      2.00000
    148      -1.2707      2.00000
    149      -1.1884      2.00000
    150      -1.1799      2.00000
    151      -1.0919      2.00000
    152      -1.0398      2.00001
    153      -0.9925      2.00011
    154      -0.9056      2.00729
    155      -0.8504      2.03972
    156      -0.8218      2.06461
    157       3.6026      0.00000
    158       3.6734      0.00000
    159       3.7485      0.00000
    160       3.8153      0.00000
    161       3.8479      0.00000
    162       3.8714      0.00000
    163       3.9510      0.00000
    164       3.9862      0.00000
    165       4.0918      0.00000
    166       4.1527      0.00000
    167       4.2193      0.00000
    168       4.3334      0.00000
    169       4.8234      0.00000
    170       5.2868      0.00000
    171       5.2947      0.00000
    172       5.6495      0.00000
    173       6.0299      0.00000
    174       6.0919      0.00000
    175       6.2621      0.00000
    176       6.3020      0.00000
    177       6.5862      0.00000
    178       6.6038      0.00000
    179       6.7459      0.00000
    180       6.8538      0.00000
    181       6.9326      0.00000
    182       7.0518      0.00000
    183       7.1395      0.00000
    184       7.2961      0.00000
    185       7.4429      0.00000
    186       7.5845      0.00000
    187       7.6262      0.00000
    188       7.8732      0.00000
    189       7.9650      0.00000
    190       7.9948      0.00000
    191       8.1629      0.00000
    192       8.1973      0.00000
    193       8.3445      0.00000
    194       8.4215      0.00000
    195       8.4652      0.00000
    196       8.5285      0.00000
    197       8.6286      0.00000
    198       8.7012      0.00000
    199       8.7918      0.00000
    200       8.9025      0.00000
    201       9.0015      0.00000
    202       9.1242      0.00000
    203       9.1617      0.00000
    204       9.2235      0.00000
    205       9.2468      0.00000
    206       9.2978      0.00000
    207       9.3234      0.00000
    208       9.5385      0.00000
    209       9.6530      0.00000
    210       9.7178      0.00000
    211       9.9647      0.00000
    212      10.0208      0.00000
    213      10.0676      0.00000
    214      10.0987      0.00000
    215      10.1427      0.00000
    216      10.1589      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0119      2.00000
      3     -21.9328      2.00000
      4     -21.9312      2.00000
      5     -21.9004      2.00000
      6     -21.8936      2.00000
      7     -21.8296      2.00000
      8     -21.8239      2.00000
      9     -21.8068      2.00000
     10     -21.7992      2.00000
     11     -21.7888      2.00000
     12     -21.7739      2.00000
     13     -20.0365      2.00000
     14     -20.0328      2.00000
     15     -20.0319      2.00000
     16     -20.0318      2.00000
     17     -19.8131      2.00000
     18     -19.7782      2.00000
     19     -19.6554      2.00000
     20     -19.6464      2.00000
     21     -19.6375      2.00000
     22     -19.6327      2.00000
     23     -19.5344      2.00000
     24     -19.5310      2.00000
     25     -19.4987      2.00000
     26     -19.4780      2.00000
     27     -19.4730      2.00000
     28     -19.4711      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4632      2.00000
     32     -14.4627      2.00000
     33      -9.8453      2.00000
     34      -9.7947      2.00000
     35      -9.7739      2.00000
     36      -9.7060      2.00000
     37      -9.6741      2.00000
     38      -9.6380      2.00000
     39      -9.5740      2.00000
     40      -9.5265      2.00000
     41      -9.4223      2.00000
     42      -9.2923      2.00000
     43      -9.2448      2.00000
     44      -9.2041      2.00000
     45      -8.7073      2.00000
     46      -8.6968      2.00000
     47      -8.5783      2.00000
     48      -8.5749      2.00000
     49      -8.4448      2.00000
     50      -8.4291      2.00000
     51      -8.2642      2.00000
     52      -8.2583      2.00000
     53      -8.2118      2.00000
     54      -8.1838      2.00000
     55      -8.0540      2.00000
     56      -7.9381      2.00000
     57      -7.5538      2.00000
     58      -7.5181      2.00000
     59      -7.4887      2.00000
     60      -7.4620      2.00000
     61      -7.4230      2.00000
     62      -7.3793      2.00000
     63      -7.3590      2.00000
     64      -7.3423      2.00000
     65      -7.1020      2.00000
     66      -7.0996      2.00000
     67      -7.0728      2.00000
     68      -7.0375      2.00000
     69      -6.7313      2.00000
     70      -6.6750      2.00000
     71      -6.6707      2.00000
     72      -6.6218      2.00000
     73      -6.5951      2.00000
     74      -6.5838      2.00000
     75      -6.4890      2.00000
     76      -6.4870      2.00000
     77      -6.3048      2.00000
     78      -6.3006      2.00000
     79      -6.2250      2.00000
     80      -6.2182      2.00000
     81      -6.0021      2.00000
     82      -5.9202      2.00000
     83      -5.7783      2.00000
     84      -5.7511      2.00000
     85      -5.6538      2.00000
     86      -5.5924      2.00000
     87      -5.5792      2.00000
     88      -5.5470      2.00000
     89      -5.5107      2.00000
     90      -5.4606      2.00000
     91      -5.4117      2.00000
     92      -5.3729      2.00000
     93      -5.2125      2.00000
     94      -5.1966      2.00000
     95      -5.0999      2.00000
     96      -5.0974      2.00000
     97      -4.8521      2.00000
     98      -4.8305      2.00000
     99      -4.7712      2.00000
    100      -4.7233      2.00000
    101      -4.6762      2.00000
    102      -4.6628      2.00000
    103      -4.6124      2.00000
    104      -4.5612      2.00000
    105      -4.5480      2.00000
    106      -4.5125      2.00000
    107      -4.4853      2.00000
    108      -4.4492      2.00000
    109      -4.2618      2.00000
    110      -4.2407      2.00000
    111      -4.2061      2.00000
    112      -4.2027      2.00000
    113      -4.1598      2.00000
    114      -4.0605      2.00000
    115      -4.0584      2.00000
    116      -4.0023      2.00000
    117      -3.4908      2.00000
    118      -3.2129      2.00000
    119      -3.0640      2.00000
    120      -2.9919      2.00000
    121      -2.6185      2.00000
    122      -2.6128      2.00000
    123      -2.5435      2.00000
    124      -2.5338      2.00000
    125      -2.4467      2.00000
    126      -2.4227      2.00000
    127      -2.4093      2.00000
    128      -2.3028      2.00000
    129      -2.3020      2.00000
    130      -2.2636      2.00000
    131      -2.2497      2.00000
    132      -2.1937      2.00000
    133      -2.1837      2.00000
    134      -2.1645      2.00000
    135      -2.1168      2.00000
    136      -2.1049      2.00000
    137      -2.0173      2.00000
    138      -2.0169      2.00000
    139      -1.9465      2.00000
    140      -1.9215      2.00000
    141      -1.8356      2.00000
    142      -1.8177      2.00000
    143      -1.7750      2.00000
    144      -1.7219      2.00000
    145      -1.4766      2.00000
    146      -1.4475      2.00000
    147      -1.2749      2.00000
    148      -1.2673      2.00000
    149      -1.1786      2.00000
    150      -1.1452      2.00000
    151      -1.0648      2.00000
    152      -1.0284      2.00001
    153      -1.0067      2.00005
    154      -0.8851      2.01507
    155      -0.8639      2.02840
    156      -0.8229      2.06385
    157       3.5484      0.00000
    158       3.5731      0.00000
    159       3.7212      0.00000
    160       3.7606      0.00000
    161       3.8022      0.00000
    162       3.8604      0.00000
    163       3.9230      0.00000
    164       3.9591      0.00000
    165       4.1969      0.00000
    166       4.2070      0.00000
    167       4.2893      0.00000
    168       4.3673      0.00000
    169       4.9106      0.00000
    170       5.3495      0.00000
    171       5.5834      0.00000
    172       5.7682      0.00000
    173       6.0288      0.00000
    174       6.1444      0.00000
    175       6.1572      0.00000
    176       6.3172      0.00000
    177       6.3363      0.00000
    178       6.4100      0.00000
    179       6.5729      0.00000
    180       6.7104      0.00000
    181       6.9489      0.00000
    182       6.9755      0.00000
    183       7.1230      0.00000
    184       7.1964      0.00000
    185       7.6623      0.00000
    186       7.6805      0.00000
    187       7.8119      0.00000
    188       7.9214      0.00000
    189       7.9334      0.00000
    190       8.0567      0.00000
    191       8.0922      0.00000
    192       8.1274      0.00000
    193       8.2226      0.00000
    194       8.2392      0.00000
    195       8.3938      0.00000
    196       8.5064      0.00000
    197       8.5411      0.00000
    198       8.6671      0.00000
    199       8.8129      0.00000
    200       8.8988      0.00000
    201       8.9009      0.00000
    202       9.0839      0.00000
    203       9.1813      0.00000
    204       9.2043      0.00000
    205       9.2535      0.00000
    206       9.4719      0.00000
    207       9.5545      0.00000
    208       9.6825      0.00000
    209       9.7509      0.00000
    210       9.8044      0.00000
    211       9.8838      0.00000
    212       9.9217      0.00000
    213       9.9906      0.00000
    214      10.0893      0.00000
    215      10.1243      0.00000
    216      10.2168      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9660      2.00000
      4     -21.9526      2.00000
      5     -21.8781      2.00000
      6     -21.8760      2.00000
      7     -21.8426      2.00000
      8     -21.8353      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0316      2.00000
     17     -19.7782      2.00000
     18     -19.7494      2.00000
     19     -19.7000      2.00000
     20     -19.6828      2.00000
     21     -19.6025      2.00000
     22     -19.6015      2.00000
     23     -19.5472      2.00000
     24     -19.5450      2.00000
     25     -19.5061      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4639      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8354      2.00000
     34      -9.8056      2.00000
     35      -9.7556      2.00000
     36      -9.7153      2.00000
     37      -9.6380      2.00000
     38      -9.6265      2.00000
     39      -9.5855      2.00000
     40      -9.5591      2.00000
     41      -9.3849      2.00000
     42      -9.2987      2.00000
     43      -9.2660      2.00000
     44      -9.2205      2.00000
     45      -8.7179      2.00000
     46      -8.7063      2.00000
     47      -8.5847      2.00000
     48      -8.5762      2.00000
     49      -8.4115      2.00000
     50      -8.3598      2.00000
     51      -8.3026      2.00000
     52      -8.2771      2.00000
     53      -8.2107      2.00000
     54      -8.1348      2.00000
     55      -8.1133      2.00000
     56      -7.9869      2.00000
     57      -7.5385      2.00000
     58      -7.5193      2.00000
     59      -7.4926      2.00000
     60      -7.4696      2.00000
     61      -7.3988      2.00000
     62      -7.3758      2.00000
     63      -7.3634      2.00000
     64      -7.3447      2.00000
     65      -7.0978      2.00000
     66      -7.0908      2.00000
     67      -7.0759      2.00000
     68      -7.0473      2.00000
     69      -6.7523      2.00000
     70      -6.6885      2.00000
     71      -6.6777      2.00000
     72      -6.6447      2.00000
     73      -6.5743      2.00000
     74      -6.5546      2.00000
     75      -6.4766      2.00000
     76      -6.4296      2.00000
     77      -6.3219      2.00000
     78      -6.3090      2.00000
     79      -6.2450      2.00000
     80      -6.2018      2.00000
     81      -5.9887      2.00000
     82      -5.9264      2.00000
     83      -5.8111      2.00000
     84      -5.7784      2.00000
     85      -5.6409      2.00000
     86      -5.6082      2.00000
     87      -5.5738      2.00000
     88      -5.5395      2.00000
     89      -5.5030      2.00000
     90      -5.4847      2.00000
     91      -5.4169      2.00000
     92      -5.3657      2.00000
     93      -5.2239      2.00000
     94      -5.1642      2.00000
     95      -5.1190      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7762      2.00000
    100      -4.7385      2.00000
    101      -4.6966      2.00000
    102      -4.6692      2.00000
    103      -4.6253      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5138      2.00000
    107      -4.4628      2.00000
    108      -4.4261      2.00000
    109      -4.2660      2.00000
    110      -4.2483      2.00000
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    113      -4.1151      2.00000
    114      -4.0409      2.00000
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    116      -3.8819      2.00000
    117      -3.3344      2.00000
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    122      -2.7640      2.00000
    123      -2.6224      2.00000
    124      -2.5358      2.00000
    125      -2.4783      2.00000
    126      -2.4231      2.00000
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    128      -2.3338      2.00000
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    131      -2.2434      2.00000
    132      -2.2124      2.00000
    133      -2.1748      2.00000
    134      -2.1129      2.00000
    135      -2.0783      2.00000
    136      -2.0485      2.00000
    137      -2.0133      2.00000
    138      -1.9910      2.00000
    139      -1.9611      2.00000
    140      -1.9285      2.00000
    141      -1.8614      2.00000
    142      -1.8007      2.00000
    143      -1.7550      2.00000
    144      -1.7388      2.00000
    145      -1.4827      2.00000
    146      -1.4482      2.00000
    147      -1.3476      2.00000
    148      -1.2882      2.00000
    149      -1.2335      2.00000
    150      -1.1691      2.00000
    151      -1.1342      2.00000
    152      -1.1052      2.00000
    153      -0.9558      2.00080
    154      -0.8919      2.01201
    155      -0.8303      2.05795
    156      -0.7745      2.02680
    157       3.5957      0.00000
    158       3.6406      0.00000
    159       3.7017      0.00000
    160       3.7620      0.00000
    161       3.8259      0.00000
    162       3.8755      0.00000
    163       3.9050      0.00000
    164       3.9478      0.00000
    165       4.1307      0.00000
    166       4.2144      0.00000
    167       4.2621      0.00000
    168       4.3309      0.00000
    169       5.0680      0.00000
    170       5.4354      0.00000
    171       5.5033      0.00000
    172       5.7123      0.00000
    173       5.8471      0.00000
    174       5.9909      0.00000
    175       6.0468      0.00000
    176       6.1660      0.00000
    177       6.3453      0.00000
    178       6.3967      0.00000
    179       6.4612      0.00000
    180       6.6039      0.00000
    181       7.0559      0.00000
    182       7.1059      0.00000
    183       7.2681      0.00000
    184       7.3396      0.00000
    185       7.6644      0.00000
    186       7.7633      0.00000
    187       7.8538      0.00000
    188       7.9514      0.00000
    189       8.0369      0.00000
    190       8.0695      0.00000
    191       8.1408      0.00000
    192       8.2212      0.00000
    193       8.3413      0.00000
    194       8.3691      0.00000
    195       8.4286      0.00000
    196       8.4792      0.00000
    197       8.6127      0.00000
    198       8.6652      0.00000
    199       8.8267      0.00000
    200       8.9435      0.00000
    201       9.0516      0.00000
    202       9.1142      0.00000
    203       9.1680      0.00000
    204       9.2750      0.00000
    205       9.3039      0.00000
    206       9.4121      0.00000
    207       9.5102      0.00000
    208       9.5719      0.00000
    209       9.6615      0.00000
    210       9.7461      0.00000
    211       9.8142      0.00000
    212       9.8997      0.00000
    213       9.9864      0.00000
    214      10.0331      0.00000
    215      10.1083      0.00000
    216      10.1510      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0048      2.00000
      3     -21.9830      2.00000
      4     -21.9605      2.00000
      5     -21.8561      2.00000
      6     -21.8537      2.00000
      7     -21.8361      2.00000
      8     -21.8296      2.00000
      9     -21.8070      2.00000
     10     -21.7996      2.00000
     11     -21.7815      2.00000
     12     -21.7716      2.00000
     13     -20.0388      2.00000
     14     -20.0341      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8038      2.00000
     18     -19.7603      2.00000
     19     -19.7130      2.00000
     20     -19.6909      2.00000
     21     -19.5783      2.00000
     22     -19.5606      2.00000
     23     -19.5501      2.00000
     24     -19.5419      2.00000
     25     -19.5152      2.00000
     26     -19.4888      2.00000
     27     -19.4732      2.00000
     28     -19.4718      2.00000
     29     -14.4674      2.00000
     30     -14.4663      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9211      2.00000
     34      -9.8912      2.00000
     35      -9.8385      2.00000
     36      -9.8101      2.00000
     37      -9.7192      2.00000
     38      -9.6567      2.00000
     39      -9.6427      2.00000
     40      -9.6178      2.00000
     41      -9.2393      2.00000
     42      -9.1815      2.00000
     43      -9.0573      2.00000
     44      -9.0248      2.00000
     45      -8.6123      2.00000
     46      -8.6029      2.00000
     47      -8.5883      2.00000
     48      -8.5782      2.00000
     49      -8.4776      2.00000
     50      -8.4172      2.00000
     51      -8.3002      2.00000
     52      -8.2589      2.00000
     53      -8.2433      2.00000
     54      -8.1906      2.00000
     55      -8.1111      2.00000
     56      -7.9648      2.00000
     57      -7.5913      2.00000
     58      -7.5273      2.00000
     59      -7.4520      2.00000
     60      -7.4184      2.00000
     61      -7.4182      2.00000
     62      -7.3912      2.00000
     63      -7.3869      2.00000
     64      -7.3548      2.00000
     65      -7.1428      2.00000
     66      -7.1298      2.00000
     67      -7.0800      2.00000
     68      -7.0573      2.00000
     69      -6.7838      2.00000
     70      -6.7303      2.00000
     71      -6.6841      2.00000
     72      -6.6361      2.00000
     73      -6.5888      2.00000
     74      -6.5629      2.00000
     75      -6.4223      2.00000
     76      -6.3953      2.00000
     77      -6.3060      2.00000
     78      -6.2466      2.00000
     79      -6.2125      2.00000
     80      -6.1388      2.00000
     81      -5.9829      2.00000
     82      -5.8488      2.00000
     83      -5.8426      2.00000
     84      -5.7269      2.00000
     85      -5.6900      2.00000
     86      -5.6155      2.00000
     87      -5.5822      2.00000
     88      -5.5566      2.00000
     89      -5.5080      2.00000
     90      -5.4914      2.00000
     91      -5.4288      2.00000
     92      -5.4173      2.00000
     93      -5.1950      2.00000
     94      -5.1612      2.00000
     95      -5.1484      2.00000
     96      -5.0745      2.00000
     97      -4.8651      2.00000
     98      -4.8112      2.00000
     99      -4.7858      2.00000
    100      -4.6901      2.00000
    101      -4.6794      2.00000
    102      -4.6265      2.00000
    103      -4.6242      2.00000
    104      -4.5687      2.00000
    105      -4.5650      2.00000
    106      -4.5116      2.00000
    107      -4.4950      2.00000
    108      -4.4375      2.00000
    109      -4.2507      2.00000
    110      -4.2289      2.00000
    111      -4.1595      2.00000
    112      -4.1436      2.00000
    113      -4.1035      2.00000
    114      -4.0448      2.00000
    115      -4.0238      2.00000
    116      -3.9784      2.00000
    117      -3.6306      2.00000
    118      -3.2886      2.00000
    119      -3.2717      2.00000
    120      -3.1070      2.00000
    121      -2.6447      2.00000
    122      -2.6420      2.00000
    123      -2.5922      2.00000
    124      -2.5397      2.00000
    125      -2.4781      2.00000
    126      -2.4319      2.00000
    127      -2.3999      2.00000
    128      -2.3958      2.00000
    129      -2.3097      2.00000
    130      -2.2704      2.00000
    131      -2.2412      2.00000
    132      -2.2003      2.00000
    133      -2.1936      2.00000
    134      -2.1641      2.00000
    135      -2.1445      2.00000
    136      -2.1198      2.00000
    137      -2.0771      2.00000
    138      -2.0134      2.00000
    139      -1.9756      2.00000
    140      -1.8604      2.00000
    141      -1.8551      2.00000
    142      -1.7261      2.00000
    143      -1.6656      2.00000
    144      -1.6594      2.00000
    145      -1.3643      2.00000
    146      -1.2939      2.00000
    147      -1.2857      2.00000
    148      -1.2707      2.00000
    149      -1.1883      2.00000
    150      -1.1798      2.00000
    151      -1.0920      2.00000
    152      -1.0398      2.00001
    153      -0.9925      2.00011
    154      -0.9056      2.00729
    155      -0.8504      2.03972
    156      -0.8218      2.06461
    157       3.6026      0.00000
    158       3.6735      0.00000
    159       3.7484      0.00000
    160       3.8152      0.00000
    161       3.8482      0.00000
    162       3.8714      0.00000
    163       3.9509      0.00000
    164       3.9861      0.00000
    165       4.0916      0.00000
    166       4.1528      0.00000
    167       4.2194      0.00000
    168       4.3334      0.00000
    169       4.8234      0.00000
    170       5.2868      0.00000
    171       5.2947      0.00000
    172       5.6496      0.00000
    173       6.0299      0.00000
    174       6.0919      0.00000
    175       6.2621      0.00000
    176       6.3020      0.00000
    177       6.5864      0.00000
    178       6.6036      0.00000
    179       6.7460      0.00000
    180       6.8540      0.00000
    181       6.9325      0.00000
    182       7.0517      0.00000
    183       7.1395      0.00000
    184       7.2964      0.00000
    185       7.4430      0.00000
    186       7.5844      0.00000
    187       7.6262      0.00000
    188       7.8728      0.00000
    189       7.9653      0.00000
    190       7.9948      0.00000
    191       8.1630      0.00000
    192       8.1973      0.00000
    193       8.3442      0.00000
    194       8.4214      0.00000
    195       8.4653      0.00000
    196       8.5284      0.00000
    197       8.6285      0.00000
    198       8.7012      0.00000
    199       8.7915      0.00000
    200       8.9023      0.00000
    201       9.0017      0.00000
    202       9.1240      0.00000
    203       9.1619      0.00000
    204       9.2237      0.00000
    205       9.2470      0.00000
    206       9.2978      0.00000
    207       9.3233      0.00000
    208       9.5387      0.00000
    209       9.6534      0.00000
    210       9.7178      0.00000
    211       9.9639      0.00000
    212      10.0209      0.00000
    213      10.0673      0.00000
    214      10.0993      0.00000
    215      10.1428      0.00000
    216      10.1594      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9660      2.00000
      4     -21.9526      2.00000
      5     -21.8781      2.00000
      6     -21.8760      2.00000
      7     -21.8426      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0316      2.00000
     17     -19.7782      2.00000
     18     -19.7494      2.00000
     19     -19.6999      2.00000
     20     -19.6828      2.00000
     21     -19.6025      2.00000
     22     -19.6015      2.00000
     23     -19.5472      2.00000
     24     -19.5451      2.00000
     25     -19.5061      2.00000
     26     -19.5007      2.00000
     27     -19.4686      2.00000
     28     -19.4640      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8354      2.00000
     34      -9.8057      2.00000
     35      -9.7556      2.00000
     36      -9.7154      2.00000
     37      -9.6379      2.00000
     38      -9.6265      2.00000
     39      -9.5857      2.00000
     40      -9.5591      2.00000
     41      -9.3849      2.00000
     42      -9.2987      2.00000
     43      -9.2662      2.00000
     44      -9.2204      2.00000
     45      -8.7179      2.00000
     46      -8.7063      2.00000
     47      -8.5846      2.00000
     48      -8.5763      2.00000
     49      -8.4113      2.00000
     50      -8.3599      2.00000
     51      -8.3027      2.00000
     52      -8.2771      2.00000
     53      -8.2107      2.00000
     54      -8.1348      2.00000
     55      -8.1133      2.00000
     56      -7.9869      2.00000
     57      -7.5385      2.00000
     58      -7.5192      2.00000
     59      -7.4928      2.00000
     60      -7.4695      2.00000
     61      -7.3989      2.00000
     62      -7.3758      2.00000
     63      -7.3632      2.00000
     64      -7.3448      2.00000
     65      -7.0979      2.00000
     66      -7.0907      2.00000
     67      -7.0759      2.00000
     68      -7.0473      2.00000
     69      -6.7523      2.00000
     70      -6.6885      2.00000
     71      -6.6776      2.00000
     72      -6.6446      2.00000
     73      -6.5744      2.00000
     74      -6.5546      2.00000
     75      -6.4766      2.00000
     76      -6.4296      2.00000
     77      -6.3224      2.00000
     78      -6.3090      2.00000
     79      -6.2451      2.00000
     80      -6.2015      2.00000
     81      -5.9885      2.00000
     82      -5.9265      2.00000
     83      -5.8111      2.00000
     84      -5.7785      2.00000
     85      -5.6410      2.00000
     86      -5.6080      2.00000
     87      -5.5738      2.00000
     88      -5.5395      2.00000
     89      -5.5032      2.00000
     90      -5.4846      2.00000
     91      -5.4170      2.00000
     92      -5.3654      2.00000
     93      -5.2239      2.00000
     94      -5.1641      2.00000
     95      -5.1192      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7762      2.00000
    100      -4.7385      2.00000
    101      -4.6966      2.00000
    102      -4.6693      2.00000
    103      -4.6253      2.00000
    104      -4.6128      2.00000
    105      -4.5836      2.00000
    106      -4.5138      2.00000
    107      -4.4626      2.00000
    108      -4.4262      2.00000
    109      -4.2660      2.00000
    110      -4.2483      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1152      2.00000
    114      -4.0409      2.00000
    115      -4.0113      2.00000
    116      -3.8818      2.00000
    117      -3.3344      2.00000
    118      -3.1311      2.00000
    119      -2.9353      2.00000
    120      -2.8810      2.00000
    121      -2.8042      2.00000
    122      -2.7640      2.00000
    123      -2.6223      2.00000
    124      -2.5357      2.00000
    125      -2.4784      2.00000
    126      -2.4232      2.00000
    127      -2.3659      2.00000
    128      -2.3338      2.00000
    129      -2.2976      2.00000
    130      -2.2732      2.00000
    131      -2.2434      2.00000
    132      -2.2123      2.00000
    133      -2.1745      2.00000
    134      -2.1128      2.00000
    135      -2.0784      2.00000
    136      -2.0487      2.00000
    137      -2.0133      2.00000
    138      -1.9909      2.00000
    139      -1.9610      2.00000
    140      -1.9286      2.00000
    141      -1.8615      2.00000
    142      -1.8004      2.00000
    143      -1.7551      2.00000
    144      -1.7388      2.00000
    145      -1.4827      2.00000
    146      -1.4482      2.00000
    147      -1.3476      2.00000
    148      -1.2882      2.00000
    149      -1.2335      2.00000
    150      -1.1691      2.00000
    151      -1.1341      2.00000
    152      -1.1052      2.00000
    153      -0.9557      2.00081
    154      -0.8920      2.01198
    155      -0.8303      2.05792
    156      -0.7745      2.02681
    157       3.5955      0.00000
    158       3.6409      0.00000
    159       3.7016      0.00000
    160       3.7620      0.00000
    161       3.8258      0.00000
    162       3.8756      0.00000
    163       3.9049      0.00000
    164       3.9479      0.00000
    165       4.1306      0.00000
    166       4.2148      0.00000
    167       4.2618      0.00000
    168       4.3309      0.00000
    169       5.0679      0.00000
    170       5.4356      0.00000
    171       5.5034      0.00000
    172       5.7120      0.00000
    173       5.8471      0.00000
    174       5.9911      0.00000
    175       6.0466      0.00000
    176       6.1660      0.00000
    177       6.3455      0.00000
    178       6.3966      0.00000
    179       6.4610      0.00000
    180       6.6040      0.00000
    181       7.0559      0.00000
    182       7.1061      0.00000
    183       7.2683      0.00000
    184       7.3396      0.00000
    185       7.6648      0.00000
    186       7.7632      0.00000
    187       7.8533      0.00000
    188       7.9513      0.00000
    189       8.0365      0.00000
    190       8.0698      0.00000
    191       8.1404      0.00000
    192       8.2210      0.00000
    193       8.3410      0.00000
    194       8.3700      0.00000
    195       8.4282      0.00000
    196       8.4794      0.00000
    197       8.6129      0.00000
    198       8.6651      0.00000
    199       8.8266      0.00000
    200       8.9434      0.00000
    201       9.0514      0.00000
    202       9.1140      0.00000
    203       9.1680      0.00000
    204       9.2754      0.00000
    205       9.3038      0.00000
    206       9.4123      0.00000
    207       9.5104      0.00000
    208       9.5717      0.00000
    209       9.6618      0.00000
    210       9.7458      0.00000
    211       9.8146      0.00000
    212       9.8994      0.00000
    213       9.9866      0.00000
    214      10.0333      0.00000
    215      10.1092      0.00000
    216      10.1511      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0119      2.00000
      3     -21.9328      2.00000
      4     -21.9312      2.00000
      5     -21.9004      2.00000
      6     -21.8936      2.00000
      7     -21.8296      2.00000
      8     -21.8239      2.00000
      9     -21.8069      2.00000
     10     -21.7991      2.00000
     11     -21.7888      2.00000
     12     -21.7740      2.00000
     13     -20.0365      2.00000
     14     -20.0328      2.00000
     15     -20.0319      2.00000
     16     -20.0318      2.00000
     17     -19.8131      2.00000
     18     -19.7782      2.00000
     19     -19.6554      2.00000
     20     -19.6464      2.00000
     21     -19.6375      2.00000
     22     -19.6327      2.00000
     23     -19.5344      2.00000
     24     -19.5310      2.00000
     25     -19.4987      2.00000
     26     -19.4780      2.00000
     27     -19.4730      2.00000
     28     -19.4711      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4632      2.00000
     32     -14.4627      2.00000
     33      -9.8453      2.00000
     34      -9.7946      2.00000
     35      -9.7739      2.00000
     36      -9.7061      2.00000
     37      -9.6741      2.00000
     38      -9.6381      2.00000
     39      -9.5736      2.00000
     40      -9.5266      2.00000
     41      -9.4222      2.00000
     42      -9.2923      2.00000
     43      -9.2448      2.00000
     44      -9.2041      2.00000
     45      -8.7073      2.00000
     46      -8.6968      2.00000
     47      -8.5782      2.00000
     48      -8.5749      2.00000
     49      -8.4448      2.00000
     50      -8.4291      2.00000
     51      -8.2641      2.00000
     52      -8.2583      2.00000
     53      -8.2118      2.00000
     54      -8.1838      2.00000
     55      -8.0540      2.00000
     56      -7.9380      2.00000
     57      -7.5539      2.00000
     58      -7.5181      2.00000
     59      -7.4887      2.00000
     60      -7.4620      2.00000
     61      -7.4230      2.00000
     62      -7.3794      2.00000
     63      -7.3589      2.00000
     64      -7.3424      2.00000
     65      -7.1018      2.00000
     66      -7.0998      2.00000
     67      -7.0728      2.00000
     68      -7.0376      2.00000
     69      -6.7313      2.00000
     70      -6.6751      2.00000
     71      -6.6707      2.00000
     72      -6.6219      2.00000
     73      -6.5952      2.00000
     74      -6.5837      2.00000
     75      -6.4890      2.00000
     76      -6.4870      2.00000
     77      -6.3048      2.00000
     78      -6.3006      2.00000
     79      -6.2250      2.00000
     80      -6.2182      2.00000
     81      -6.0020      2.00000
     82      -5.9202      2.00000
     83      -5.7781      2.00000
     84      -5.7513      2.00000
     85      -5.6537      2.00000
     86      -5.5924      2.00000
     87      -5.5795      2.00000
     88      -5.5470      2.00000
     89      -5.5108      2.00000
     90      -5.4607      2.00000
     91      -5.4112      2.00000
     92      -5.3730      2.00000
     93      -5.2125      2.00000
     94      -5.1965      2.00000
     95      -5.0997      2.00000
     96      -5.0976      2.00000
     97      -4.8521      2.00000
     98      -4.8306      2.00000
     99      -4.7711      2.00000
    100      -4.7235      2.00000
    101      -4.6762      2.00000
    102      -4.6627      2.00000
    103      -4.6123      2.00000
    104      -4.5613      2.00000
    105      -4.5480      2.00000
    106      -4.5125      2.00000
    107      -4.4853      2.00000
    108      -4.4491      2.00000
    109      -4.2618      2.00000
    110      -4.2407      2.00000
    111      -4.2062      2.00000
    112      -4.2028      2.00000
    113      -4.1598      2.00000
    114      -4.0605      2.00000
    115      -4.0584      2.00000
    116      -4.0023      2.00000
    117      -3.4908      2.00000
    118      -3.2128      2.00000
    119      -3.0638      2.00000
    120      -2.9920      2.00000
    121      -2.6185      2.00000
    122      -2.6128      2.00000
    123      -2.5434      2.00000
    124      -2.5339      2.00000
    125      -2.4467      2.00000
    126      -2.4229      2.00000
    127      -2.4094      2.00000
    128      -2.3026      2.00000
    129      -2.3021      2.00000
    130      -2.2637      2.00000
    131      -2.2496      2.00000
    132      -2.1937      2.00000
    133      -2.1837      2.00000
    134      -2.1644      2.00000
    135      -2.1169      2.00000
    136      -2.1050      2.00000
    137      -2.0172      2.00000
    138      -2.0167      2.00000
    139      -1.9468      2.00000
    140      -1.9214      2.00000
    141      -1.8355      2.00000
    142      -1.8177      2.00000
    143      -1.7749      2.00000
    144      -1.7221      2.00000
    145      -1.4767      2.00000
    146      -1.4476      2.00000
    147      -1.2748      2.00000
    148      -1.2673      2.00000
    149      -1.1784      2.00000
    150      -1.1453      2.00000
    151      -1.0648      2.00000
    152      -1.0283      2.00001
    153      -1.0067      2.00005
    154      -0.8851      2.01508
    155      -0.8639      2.02842
    156      -0.8229      2.06383
    157       3.5485      0.00000
    158       3.5730      0.00000
    159       3.7214      0.00000
    160       3.7605      0.00000
    161       3.8020      0.00000
    162       3.8604      0.00000
    163       3.9230      0.00000
    164       3.9592      0.00000
    165       4.1967      0.00000
    166       4.2070      0.00000
    167       4.2895      0.00000
    168       4.3672      0.00000
    169       4.9106      0.00000
    170       5.3494      0.00000
    171       5.5834      0.00000
    172       5.7686      0.00000
    173       6.0287      0.00000
    174       6.1440      0.00000
    175       6.1573      0.00000
    176       6.3174      0.00000
    177       6.3360      0.00000
    178       6.4100      0.00000
    179       6.5729      0.00000
    180       6.7104      0.00000
    181       6.9489      0.00000
    182       6.9761      0.00000
    183       7.1231      0.00000
    184       7.1962      0.00000
    185       7.6622      0.00000
    186       7.6805      0.00000
    187       7.8115      0.00000
    188       7.9215      0.00000
    189       7.9334      0.00000
    190       8.0566      0.00000
    191       8.0920      0.00000
    192       8.1278      0.00000
    193       8.2226      0.00000
    194       8.2393      0.00000
    195       8.3935      0.00000
    196       8.5064      0.00000
    197       8.5411      0.00000
    198       8.6673      0.00000
    199       8.8130      0.00000
    200       8.8988      0.00000
    201       8.9010      0.00000
    202       9.0839      0.00000
    203       9.1810      0.00000
    204       9.2045      0.00000
    205       9.2531      0.00000
    206       9.4718      0.00000
    207       9.5547      0.00000
    208       9.6826      0.00000
    209       9.7507      0.00000
    210       9.8044      0.00000
    211       9.8841      0.00000
    212       9.9212      0.00000
    213       9.9906      0.00000
    214      10.0896      0.00000
    215      10.1243      0.00000
    216      10.2168      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9660      2.00000
      4     -21.9526      2.00000
      5     -21.8781      2.00000
      6     -21.8760      2.00000
      7     -21.8426      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0316      2.00000
     17     -19.7782      2.00000
     18     -19.7494      2.00000
     19     -19.6999      2.00000
     20     -19.6828      2.00000
     21     -19.6025      2.00000
     22     -19.6014      2.00000
     23     -19.5472      2.00000
     24     -19.5451      2.00000
     25     -19.5061      2.00000
     26     -19.5007      2.00000
     27     -19.4686      2.00000
     28     -19.4640      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8355      2.00000
     34      -9.8054      2.00000
     35      -9.7556      2.00000
     36      -9.7154      2.00000
     37      -9.6379      2.00000
     38      -9.6266      2.00000
     39      -9.5854      2.00000
     40      -9.5592      2.00000
     41      -9.3848      2.00000
     42      -9.2987      2.00000
     43      -9.2662      2.00000
     44      -9.2204      2.00000
     45      -8.7179      2.00000
     46      -8.7064      2.00000
     47      -8.5846      2.00000
     48      -8.5763      2.00000
     49      -8.4114      2.00000
     50      -8.3598      2.00000
     51      -8.3025      2.00000
     52      -8.2771      2.00000
     53      -8.2107      2.00000
     54      -8.1348      2.00000
     55      -8.1134      2.00000
     56      -7.9868      2.00000
     57      -7.5385      2.00000
     58      -7.5191      2.00000
     59      -7.4928      2.00000
     60      -7.4695      2.00000
     61      -7.3989      2.00000
     62      -7.3758      2.00000
     63      -7.3632      2.00000
     64      -7.3449      2.00000
     65      -7.0978      2.00000
     66      -7.0909      2.00000
     67      -7.0760      2.00000
     68      -7.0472      2.00000
     69      -6.7523      2.00000
     70      -6.6884      2.00000
     71      -6.6777      2.00000
     72      -6.6447      2.00000
     73      -6.5743      2.00000
     74      -6.5547      2.00000
     75      -6.4765      2.00000
     76      -6.4296      2.00000
     77      -6.3222      2.00000
     78      -6.3090      2.00000
     79      -6.2452      2.00000
     80      -6.2015      2.00000
     81      -5.9884      2.00000
     82      -5.9264      2.00000
     83      -5.8110      2.00000
     84      -5.7787      2.00000
     85      -5.6409      2.00000
     86      -5.6084      2.00000
     87      -5.5737      2.00000
     88      -5.5394      2.00000
     89      -5.5033      2.00000
     90      -5.4848      2.00000
     91      -5.4169      2.00000
     92      -5.3652      2.00000
     93      -5.2237      2.00000
     94      -5.1644      2.00000
     95      -5.1190      2.00000
     96      -5.1048      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7762      2.00000
    100      -4.7384      2.00000
    101      -4.6968      2.00000
    102      -4.6693      2.00000
    103      -4.6253      2.00000
    104      -4.6129      2.00000
    105      -4.5835      2.00000
    106      -4.5139      2.00000
    107      -4.4626      2.00000
    108      -4.4262      2.00000
    109      -4.2660      2.00000
    110      -4.2483      2.00000
    111      -4.2408      2.00000
    112      -4.2166      2.00000
    113      -4.1152      2.00000
    114      -4.0409      2.00000
    115      -4.0112      2.00000
    116      -3.8819      2.00000
    117      -3.3345      2.00000
    118      -3.1310      2.00000
    119      -2.9352      2.00000
    120      -2.8810      2.00000
    121      -2.8043      2.00000
    122      -2.7640      2.00000
    123      -2.6224      2.00000
    124      -2.5358      2.00000
    125      -2.4784      2.00000
    126      -2.4232      2.00000
    127      -2.3660      2.00000
    128      -2.3336      2.00000
    129      -2.2976      2.00000
    130      -2.2732      2.00000
    131      -2.2432      2.00000
    132      -2.2123      2.00000
    133      -2.1744      2.00000
    134      -2.1130      2.00000
    135      -2.0783      2.00000
    136      -2.0488      2.00000
    137      -2.0133      2.00000
    138      -1.9910      2.00000
    139      -1.9611      2.00000
    140      -1.9285      2.00000
    141      -1.8614      2.00000
    142      -1.8005      2.00000
    143      -1.7552      2.00000
    144      -1.7388      2.00000
    145      -1.4826      2.00000
    146      -1.4483      2.00000
    147      -1.3476      2.00000
    148      -1.2882      2.00000
    149      -1.2335      2.00000
    150      -1.1691      2.00000
    151      -1.1341      2.00000
    152      -1.1052      2.00000
    153      -0.9557      2.00080
    154      -0.8919      2.01201
    155      -0.8304      2.05790
    156      -0.7745      2.02682
    157       3.5955      0.00000
    158       3.6409      0.00000
    159       3.7018      0.00000
    160       3.7617      0.00000
    161       3.8257      0.00000
    162       3.8755      0.00000
    163       3.9051      0.00000
    164       3.9479      0.00000
    165       4.1305      0.00000
    166       4.2147      0.00000
    167       4.2622      0.00000
    168       4.3307      0.00000
    169       5.0680      0.00000
    170       5.4356      0.00000
    171       5.5032      0.00000
    172       5.7119      0.00000
    173       5.8472      0.00000
    174       5.9912      0.00000
    175       6.0466      0.00000
    176       6.1661      0.00000
    177       6.3457      0.00000
    178       6.3967      0.00000
    179       6.4607      0.00000
    180       6.6039      0.00000
    181       7.0560      0.00000
    182       7.1060      0.00000
    183       7.2680      0.00000
    184       7.3399      0.00000
    185       7.6645      0.00000
    186       7.7633      0.00000
    187       7.8534      0.00000
    188       7.9515      0.00000
    189       8.0365      0.00000
    190       8.0691      0.00000
    191       8.1406      0.00000
    192       8.2213      0.00000
    193       8.3413      0.00000
    194       8.3694      0.00000
    195       8.4292      0.00000
    196       8.4789      0.00000
    197       8.6129      0.00000
    198       8.6650      0.00000
    199       8.8268      0.00000
    200       8.9434      0.00000
    201       9.0514      0.00000
    202       9.1145      0.00000
    203       9.1677      0.00000
    204       9.2748      0.00000
    205       9.3036      0.00000
    206       9.4124      0.00000
    207       9.5102      0.00000
    208       9.5719      0.00000
    209       9.6618      0.00000
    210       9.7463      0.00000
    211       9.8148      0.00000
    212       9.8995      0.00000
    213       9.9863      0.00000
    214      10.0332      0.00000
    215      10.1087      0.00000
    216      10.1511      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9660      2.00000
      4     -21.9526      2.00000
      5     -21.8781      2.00000
      6     -21.8760      2.00000
      7     -21.8426      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0316      2.00000
     17     -19.7782      2.00000
     18     -19.7494      2.00000
     19     -19.7000      2.00000
     20     -19.6828      2.00000
     21     -19.6025      2.00000
     22     -19.6015      2.00000
     23     -19.5472      2.00000
     24     -19.5451      2.00000
     25     -19.5061      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4639      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8355      2.00000
     34      -9.8055      2.00000
     35      -9.7556      2.00000
     36      -9.7156      2.00000
     37      -9.6379      2.00000
     38      -9.6266      2.00000
     39      -9.5853      2.00000
     40      -9.5593      2.00000
     41      -9.3848      2.00000
     42      -9.2987      2.00000
     43      -9.2660      2.00000
     44      -9.2205      2.00000
     45      -8.7179      2.00000
     46      -8.7063      2.00000
     47      -8.5846      2.00000
     48      -8.5763      2.00000
     49      -8.4114      2.00000
     50      -8.3600      2.00000
     51      -8.3025      2.00000
     52      -8.2770      2.00000
     53      -8.2106      2.00000
     54      -8.1349      2.00000
     55      -8.1133      2.00000
     56      -7.9868      2.00000
     57      -7.5385      2.00000
     58      -7.5193      2.00000
     59      -7.4925      2.00000
     60      -7.4696      2.00000
     61      -7.3987      2.00000
     62      -7.3759      2.00000
     63      -7.3632      2.00000
     64      -7.3448      2.00000
     65      -7.0977      2.00000
     66      -7.0908      2.00000
     67      -7.0761      2.00000
     68      -7.0473      2.00000
     69      -6.7522      2.00000
     70      -6.6885      2.00000
     71      -6.6778      2.00000
     72      -6.6446      2.00000
     73      -6.5743      2.00000
     74      -6.5546      2.00000
     75      -6.4766      2.00000
     76      -6.4296      2.00000
     77      -6.3224      2.00000
     78      -6.3086      2.00000
     79      -6.2450      2.00000
     80      -6.2019      2.00000
     81      -5.9885      2.00000
     82      -5.9265      2.00000
     83      -5.8111      2.00000
     84      -5.7785      2.00000
     85      -5.6410      2.00000
     86      -5.6083      2.00000
     87      -5.5736      2.00000
     88      -5.5394      2.00000
     89      -5.5033      2.00000
     90      -5.4849      2.00000
     91      -5.4168      2.00000
     92      -5.3653      2.00000
     93      -5.2238      2.00000
     94      -5.1643      2.00000
     95      -5.1189      2.00000
     96      -5.1049      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7384      2.00000
    101      -4.6966      2.00000
    102      -4.6693      2.00000
    103      -4.6254      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5138      2.00000
    107      -4.4628      2.00000
    108      -4.4261      2.00000
    109      -4.2660      2.00000
    110      -4.2483      2.00000
    111      -4.2409      2.00000
    112      -4.2165      2.00000
    113      -4.1151      2.00000
    114      -4.0409      2.00000
    115      -4.0112      2.00000
    116      -3.8819      2.00000
    117      -3.3344      2.00000
    118      -3.1310      2.00000
    119      -2.9353      2.00000
    120      -2.8810      2.00000
    121      -2.8042      2.00000
    122      -2.7639      2.00000
    123      -2.6224      2.00000
    124      -2.5358      2.00000
    125      -2.4784      2.00000
    126      -2.4231      2.00000
    127      -2.3660      2.00000
    128      -2.3337      2.00000
    129      -2.2977      2.00000
    130      -2.2731      2.00000
    131      -2.2434      2.00000
    132      -2.2123      2.00000
    133      -2.1745      2.00000
    134      -2.1130      2.00000
    135      -2.0783      2.00000
    136      -2.0488      2.00000
    137      -2.0133      2.00000
    138      -1.9910      2.00000
    139      -1.9610      2.00000
    140      -1.9286      2.00000
    141      -1.8614      2.00000
    142      -1.8005      2.00000
    143      -1.7549      2.00000
    144      -1.7390      2.00000
    145      -1.4827      2.00000
    146      -1.4482      2.00000
    147      -1.3476      2.00000
    148      -1.2882      2.00000
    149      -1.2335      2.00000
    150      -1.1691      2.00000
    151      -1.1341      2.00000
    152      -1.1053      2.00000
    153      -0.9557      2.00080
    154      -0.8919      2.01201
    155      -0.8304      2.05790
    156      -0.7745      2.02679
    157       3.5957      0.00000
    158       3.6406      0.00000
    159       3.7017      0.00000
    160       3.7618      0.00000
    161       3.8259      0.00000
    162       3.8756      0.00000
    163       3.9048      0.00000
    164       3.9481      0.00000
    165       4.1304      0.00000
    166       4.2149      0.00000
    167       4.2621      0.00000
    168       4.3307      0.00000
    169       5.0680      0.00000
    170       5.4354      0.00000
    171       5.5032      0.00000
    172       5.7121      0.00000
    173       5.8473      0.00000
    174       5.9908      0.00000
    175       6.0468      0.00000
    176       6.1661      0.00000
    177       6.3455      0.00000
    178       6.3970      0.00000
    179       6.4610      0.00000
    180       6.6033      0.00000
    181       7.0561      0.00000
    182       7.1060      0.00000
    183       7.2680      0.00000
    184       7.3400      0.00000
    185       7.6646      0.00000
    186       7.7632      0.00000
    187       7.8531      0.00000
    188       7.9516      0.00000
    189       8.0370      0.00000
    190       8.0693      0.00000
    191       8.1407      0.00000
    192       8.2213      0.00000
    193       8.3411      0.00000
    194       8.3691      0.00000
    195       8.4286      0.00000
    196       8.4792      0.00000
    197       8.6131      0.00000
    198       8.6650      0.00000
    199       8.8268      0.00000
    200       8.9432      0.00000
    201       9.0516      0.00000
    202       9.1141      0.00000
    203       9.1680      0.00000
    204       9.2751      0.00000
    205       9.3038      0.00000
    206       9.4120      0.00000
    207       9.5102      0.00000
    208       9.5719      0.00000
    209       9.6620      0.00000
    210       9.7460      0.00000
    211       9.8147      0.00000
    212       9.8995      0.00000
    213       9.9866      0.00000
    214      10.0322      0.00000
    215      10.1086      0.00000
    216      10.1509      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.561   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.577
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.630   0.044   0.000   0.674
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.944 131.264  39.663 249.871

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.51: real time    7.52
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.97068 -2965.31470 -3818.84939     0.49674     0.05085     0.01969
  Hartree  3196.40879  3660.96223  3275.20395     0.22916     0.03803     0.00597
  E(xc)   -1437.40113 -1435.00188 -1436.87782     0.00104    -0.00003     0.00022
  Local   -3194.84734 -4499.75598 -3309.84271    -0.72710    -0.10515    -0.02473
  n-local  -948.36615  -979.42016  -965.26600    -0.01651    -0.00497     0.00034
  augment   313.69267   319.29870   317.86436     0.00596     0.00197    -0.00011
  Kinetic  5261.18451  5254.24167  5293.36466     0.00821     0.03659    -0.00210
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89441     0.20362     0.79079    -0.00250     0.01728    -0.00071
  in kB       1.87530     0.42693     1.65805    -0.00525     0.03624    -0.00149
  external pressure =        1.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.782E-03 0.595E-03 0.233E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.273E-03 0.115E-03 0.723E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.160E-03 -.929E-04 -.499E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.507E-03 0.380E-04 -.125E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.114E-02 0.748E-04 0.451E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.297E-03 0.529E-04 0.299E-03
   0.833E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.140E-02 -.427E-03 -.948E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.493E-03 0.523E-04 -.415E-04
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.573E-04 -.361E-03 0.741E-03
   0.757E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.213E-02 -.593E-03 -.979E-04
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.477E-03 0.154E-03 0.217E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.127E-02 0.156E-03 -.348E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.709E-04 0.302E-03 0.463E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.245E-03 -.158E-03 0.211E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.546E-03 0.183E-03 0.138E-04
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.753E-03 -.460E-04 -.175E-02
   -.820E+02 -.160E+03 -.485E+01   0.913E+02 0.183E+03 -.287E+02   -.928E+01 -.228E+02 0.335E+02   -.644E-02 0.141E-02 -.220E-02
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.384E-03 -.118E-03 0.280E-03
   -.819E+02 0.160E+03 -.484E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.127E-02 -.511E-04 -.140E-03
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.328E-03 0.483E-04 0.311E-03
   0.989E+01 -.161E+03 0.411E+01   -.197E+02 0.185E+03 0.297E+02   0.986E+01 -.245E+02 -.338E+02   -.573E-02 -.193E-02 -.362E-02
   -.996E+01 0.161E+03 0.414E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   -.441E-03 0.514E-04 0.651E-03
   0.996E+01 0.161E+03 0.414E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   0.118E-02 0.292E-04 -.467E-03
   -.995E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   0.521E-03 -.641E-04 0.403E-03
   -.587E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.347E-03 0.257E-03 0.804E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.494E+01 0.395E+01   -.276E-04 0.184E-03 0.384E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.172E-03 -.396E-03 -.426E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.967E-04 -.116E-03 -.273E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   0.129E-03 -.222E-03 0.644E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.432E-03 -.300E-03 0.414E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.369E-04 0.106E-03 -.105E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.550E-03 0.916E-04 -.477E-03
   -.274E+02 0.110E+03 -.468E+01   0.277E+02 -.118E+03 0.453E+01   -.297E+00 0.777E+01 0.154E+00   -.742E-02 -.505E-05 -.173E-02
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   -.222E-03 0.334E-04 0.288E-03
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.289E+00 -.777E+01 0.151E+00   0.815E-03 0.194E-04 -.265E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   0.202E-03 0.298E-05 0.203E-03
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.329E-04 0.333E-04 0.144E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.316E+01 -.372E+01 0.292E+01   -.683E-04 0.828E-04 0.839E-04
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.286E-04 -.543E-04 -.469E-04
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.107E-03 -.353E-04 -.101E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.133E-03 -.105E-03 0.213E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.289E-04 -.540E-04 0.887E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.987E-04 0.362E-04 -.633E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.413E-04 0.243E-04 -.812E-04
   -.670E+01 0.548E+02 -.696E+00   0.699E+01 -.605E+02 0.593E+00   -.269E+00 0.570E+01 0.928E-01   -.107E-02 0.135E-03 -.286E-03
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   -.612E-04 0.189E-04 0.106E-03
   -.709E+01 -.548E+02 -.744E+00   0.740E+01 0.604E+02 0.646E+00   -.312E+00 -.569E+01 0.946E-01   0.250E-03 0.594E-05 -.694E-04
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   0.509E-04 0.759E-05 0.700E-04
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.354E-03 -.144E-04 -.338E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.552E-04 -.273E-04 0.442E-04
   -.117E+02 0.278E+02 0.234E+02   0.123E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.330E-03 -.939E-04 -.196E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.432E-04 -.105E-04 0.468E-04
   0.361E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   0.392E-03 -.126E-04 -.148E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.747E-04 -.117E-04 0.637E-04
   0.360E+01 -.243E+02 0.305E+02   -.287E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.322E-03 -.667E-04 -.873E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.451E-04 0.224E-04 0.666E-04
   -.389E+02 0.800E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.441E-03 -.268E-04 -.140E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.259E-06 0.178E-05 0.671E-04
   -.389E+02 -.803E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.198E-03 -.524E-04 -.946E-04
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.763E-05 -.923E-05 0.984E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.347E-03 0.972E-04 0.131E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.875E-04 -.152E-04 0.727E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.204E-03 -.356E-04 -.194E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.792E-04 -.192E-04 0.557E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.374E-03 -.399E-04 0.507E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.888E-04 0.144E-04 0.755E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.229E-03 0.169E-03 -.166E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.959E-04 -.233E-04 0.937E-04
   -.511E+02 0.346E+00 0.463E+02   0.560E+02 0.115E+00 -.493E+02   -.495E+01 -.466E+00 0.294E+01   0.221E-02 -.156E-04 -.296E-03
   0.511E+02 -.347E+00 0.463E+02   -.561E+02 -.113E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.283E-03 -.731E-04 0.296E-03
   -.511E+02 -.350E+00 0.463E+02   0.561E+02 -.111E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   -.132E-02 -.206E-03 -.554E-03
   0.511E+02 0.347E+00 0.463E+02   -.560E+02 0.113E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.233E-03 -.116E-04 0.380E-03
   0.140E+03 0.201E+02 0.404E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.222E-02 0.167E-03 -.567E-04
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.404E-03 -.159E-04 0.283E-03
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.103E-02 0.444E-03 -.668E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.365E-03 -.489E-04 0.396E-03
   -.310E+02 0.555E+01 -.111E+01   0.304E+02 -.569E+01 0.988E+00   0.642E+00 0.146E+00 0.115E+00   -.344E-02 0.113E-02 0.181E-02
   0.310E+02 -.555E+01 -.114E+01   -.303E+02 0.570E+01 0.102E+01   -.641E+00 -.146E+00 0.116E+00   -.311E-02 -.800E-03 -.127E-02
   -.310E+02 -.555E+01 -.111E+01   0.303E+02 0.569E+01 0.990E+00   0.642E+00 -.145E+00 0.115E+00   0.193E-02 0.555E-04 0.396E-03
   0.310E+02 0.555E+01 -.111E+01   -.304E+02 -.569E+01 0.986E+00   -.642E+00 0.145E+00 0.116E+00   0.145E-02 0.352E-03 -.217E-03
 -----------------------------------------------------------------------------------------------
   -.634E-01 -.428E-02 -.870E+02   -.231E-12 -.272E-12 0.600E-13   0.806E-01 0.417E-02 0.868E+02   -.165E-01 -.104E-04 -.330E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008595      0.000357      0.001713
      5.85174      4.41008      7.77832         0.008329     -0.000864      0.002969
      7.23227      0.58482      2.05292        -0.008115     -0.000786      0.002701
      1.49040      7.06570      7.77832         0.008329      0.000802      0.002321
      1.17849      1.78907      2.03720        -0.002138      0.006553      0.002086
      7.54419      5.86146      7.76259         0.002050     -0.006484      0.002831
      5.53982      2.03619      2.03720        -0.001741     -0.006554      0.002669
      3.18285      5.61433      7.76259         0.002129      0.006431      0.001843
      3.88750      5.58035      0.47905        -0.001742      0.001352     -0.001425
      4.83517      2.07017      6.20445         0.000954     -0.001077     -0.001099
      8.24884      5.89543      0.47905        -0.001184     -0.001325     -0.000902
      0.47384      1.75509      6.20445         0.001754      0.001278     -0.001750
      2.19921      7.04183      0.44383         0.003074     -0.000509     -0.000972
      6.52346      0.60869      6.16923        -0.003069      0.000351     -0.000681
      6.56055      4.43396      0.44383         0.003018      0.000347     -0.000385
      2.16213      3.21657      6.16923        -0.002923     -0.000215     -0.001552
      4.95944      4.93485      3.06032         0.014276     -0.010709     -0.000679
      3.76324      2.71567      8.78572        -0.002025      0.004472     -0.006484
      0.59810      6.54093      3.06032         0.002020      0.004383     -0.005995
      8.12457      1.10959      8.78572        -0.001958     -0.004468     -0.006042
      4.40000      4.87738      5.22096         0.012515      0.001426      0.008875
      4.32268      2.77314     10.94636         0.000018      0.006304      0.002353
      0.03866      6.59841      5.22096        -0.000062      0.006260      0.002987
      8.68401      1.05212     10.94636         0.000123     -0.006278      0.001602
      2.37244      2.12406      1.73943         0.014480     -0.016404     -0.014234
      6.35023      5.52646      7.46483        -0.014734      0.016603     -0.013917
      6.73378      1.70120      1.73943         0.013863      0.016727     -0.013625
      1.98889      5.94933      7.46483        -0.014560     -0.016288     -0.014056
      2.81168      6.04831      0.95156        -0.005520     -0.006992      0.013136
      5.91099      1.60222      6.67695         0.005508      0.007380      0.012685
      7.17302      5.42748      0.95156        -0.005440      0.007301      0.013213
      1.54966      2.22304      6.67695         0.005280     -0.007613      0.013261
      4.70718      4.30298      4.13649        -0.043954      0.022129      0.001640
      4.01549      3.34754      9.86189         0.000840     -0.014542      0.005372
      0.34584      7.17281      4.13649        -0.000902     -0.014522      0.005302
      8.37683      0.47772      9.86189         0.000795      0.014536      0.005242
      2.98832      1.39735      1.17067        -0.000973      0.002184      0.001047
      5.73435      6.25318      6.89606         0.000995     -0.002321      0.001078
      7.34966      2.42791      1.17067        -0.000965     -0.002169      0.001068
      1.37301      5.22261      6.89606         0.000967      0.002193      0.001028
      2.37727      5.57205      1.85315         0.000217      0.001131     -0.000550
      6.34540      2.07847      7.57855        -0.000344     -0.001110     -0.000536
      6.73861      5.90374      1.85315         0.000324     -0.001162     -0.000568
      1.98406      1.74679      7.57855        -0.000277      0.001134     -0.000533
      4.75519      3.19589      4.11436         0.018918     -0.008715     -0.008309
      3.95998      4.45464      9.83976         0.000183     -0.000951     -0.001244
      0.40136      0.62937      4.11436        -0.000210     -0.000952     -0.001238
      8.32132      7.02115      9.83976         0.000172      0.000962     -0.001254
      0.71609      4.85159      3.46300        -0.000765      0.002444      0.001375
      8.00658      2.79893      9.18840         0.000744     -0.002419      0.001381
      5.07743      6.62420      3.46300         0.000098     -0.002173      0.001915
      3.64524      1.02633      9.18840         0.000731      0.002431      0.001384
      0.74117      3.15247      3.13074        -0.002835      0.007543      0.007787
      7.98150      4.49805      8.85614         0.002811     -0.007538      0.007812
      5.10251      0.67279      3.13074        -0.002725     -0.007313      0.007859
      3.62016      6.97773      8.85614         0.002799      0.007549      0.007792
      1.38574      3.72703      4.60455        -0.002763      0.002694     -0.006919
      7.33694      3.92350     10.32994         0.002707     -0.002686     -0.006939
      5.74708      0.09823      4.60455        -0.002700     -0.002783     -0.006963
      2.97560      7.55229     10.32994         0.002708      0.002696     -0.006962
      7.95018      4.68042      4.99747         0.003614     -0.003837     -0.001603
      0.77249      2.97011     10.72287        -0.003634      0.003841     -0.001582
      3.58884      6.79537      4.99747         0.003780      0.004090     -0.001374
      5.13383      0.85515     10.72287        -0.003606     -0.003832     -0.001588
      8.13240      3.03149      5.17369        -0.000724      0.006749     -0.003941
      0.59027      4.61903     10.89909         0.000633     -0.006770     -0.003856
      3.77106      0.79377      5.17369        -0.000649     -0.007044     -0.003623
      4.95161      6.85675     10.89909         0.000641      0.006791     -0.003888
      0.63090      3.88174      3.88237         0.009199     -0.005334     -0.001429
      8.09177      3.76879      9.60776        -0.009217      0.005323     -0.001367
      4.99224      7.59405      3.88237         0.009039      0.005229     -0.001908
      3.73043      0.05648      9.60776        -0.009328     -0.005324     -0.001207
      8.04581      3.79255      4.47702        -0.010770     -0.004066      0.003374
      0.67686      3.85797     10.20242         0.010480      0.004133      0.003589
      3.68447      0.03271      4.47702        -0.010514      0.004165      0.003483
      5.03820      7.61781     10.20242         0.010650     -0.004142      0.003140
      4.72373      3.82033      1.26521         0.000763      0.000259     -0.001793
      3.99894      3.83020      6.99060        -0.000587     -0.000271     -0.001609
      0.36239      0.00493      1.26521         0.000417     -0.000589     -0.001590
      8.36028      7.64559      6.99060        -0.000700      0.000595     -0.001739
 -----------------------------------------------------------------------------------
    total drift:                                0.000598     -0.000120     -0.157274


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62185219 eV

  energy  without entropy=     -482.63908949  energy(sigma->0) =     -482.62759796

 d Force = 0.2711671E-05[-0.284E-03, 0.289E-03]  d Energy = 0.3699897E-05-0.988E-06
 d Force =-0.1110419E+00[-0.105E+00,-0.117E+00]  d Ewald  =-0.1110475E+00 0.553E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  40/ 66
  Displacement:        2/  2
  Total:              80/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.01: real time    0.01
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.91: real time    0.92
     LOOP+:  cpu time   34.35: real time   34.44


----------------------------------------- Iteration   82(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.27: real time    5.28
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.36: real time    5.37

 eigenvalue-minimisations  :  4368
 total energy-change (2. order) : 0.6863448E-03  (-0.3581535E-02)
 number of electron     312.0020647 magnetization 
 augmentation part       51.5872265 magnetization 

 Broyden mixing:
  rms(total) = 0.86685E-02    rms(broyden)= 0.86602E-02
  rms(prec ) = 0.99999E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.64942854
  -Hartree energ DENC   =    -10132.79737706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34675210
  PAW double counting   =     28141.98991688   -28903.13066516
  entropy T*S    EENTRO =         0.01722138
  eigenvalues    EBANDS =     -2544.78678409
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62116602 eV

  energy without entropy =     -482.63838740  energy(sigma->0) =     -482.62690648


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.48: real time    5.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.57: real time    5.58

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) : 0.7334068E-04  (-0.3898263E-04)
 number of electron     312.0020648 magnetization 
 augmentation part       51.5875748 magnetization 

 Broyden mixing:
  rms(total) = 0.47899E-02    rms(broyden)= 0.47887E-02
  rms(prec ) = 0.54178E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8148
  1.8148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.64942854
  -Hartree energ DENC   =    -10132.84039035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34989954
  PAW double counting   =     28143.07066969   -28904.21094856
  entropy T*S    EENTRO =         0.01722653
  eigenvalues    EBANDS =     -2544.74731947
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62109268 eV

  energy without entropy =     -482.63831921  energy(sigma->0) =     -482.62683486


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.70: real time    5.71
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.78: real time    5.80

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) : 0.2429733E-04  (-0.7558235E-05)
 number of electron     312.0020648 magnetization 
 augmentation part       51.5873970 magnetization 

 Broyden mixing:
  rms(total) = 0.11686E-02    rms(broyden)= 0.11681E-02
  rms(prec ) = 0.13122E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5281
  0.9458  2.1105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.64942854
  -Hartree energ DENC   =    -10132.90899034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35446719
  PAW double counting   =     28143.84975376   -28904.99349567
  entropy T*S    EENTRO =         0.01723853
  eigenvalues    EBANDS =     -2544.67981179
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62106839 eV

  energy without entropy =     -482.63830692  energy(sigma->0) =     -482.62681456


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.28: real time    5.28
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.35: real time    5.37

 eigenvalue-minimisations  :  4392
 total energy-change (2. order) :-0.4404001E-06  (-0.1216488E-05)
 number of electron     312.0020647 magnetization 
 augmentation part       51.5873747 magnetization 

 Broyden mixing:
  rms(total) = 0.63803E-03    rms(broyden)= 0.63796E-03
  rms(prec ) = 0.71479E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6729
  2.4190  1.2999  1.2999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.64942854
  -Hartree energ DENC   =    -10132.91063222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35459757
  PAW double counting   =     28144.08514366   -28905.22915130
  entropy T*S    EENTRO =         0.01723553
  eigenvalues    EBANDS =     -2544.67803201
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62106883 eV

  energy without entropy =     -482.63830435  energy(sigma->0) =     -482.62681400


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.62: real time    5.62
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.66: real time    5.67

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.2279567E-06  (-0.2676079E-06)
 number of electron     312.0020647 magnetization 
 augmentation part       51.5873747 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.64942854
  -Hartree energ DENC   =    -10132.90444620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35422577
  PAW double counting   =     28144.33812745   -28905.48090082
  entropy T*S    EENTRO =         0.01723124
  eigenvalues    EBANDS =     -2544.68507597
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62106860 eV

  energy without entropy =     -482.63829984  energy(sigma->0) =     -482.62681234


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8697
   2-  1s   -505.8690
   3-  1s   -505.8691
   4-  1s   -505.8691
   5-  1s   -506.0272
   6-  1s   -506.0268
   7-  1s   -506.0267
   8-  1s   -506.0267
   9-  1s   -506.0318
  10-  1s   -506.0316
  11-  1s   -506.0318
  12-  1s   -506.0322
  13-  1s   -506.1468
  14-  1s   -506.1468
  15-  1s   -506.1467
  16-  1s   -506.1471
  17-  1s   -505.9728
  18-  1s   -505.9739
  19-  1s   -505.9741
  20-  1s   -505.9740
  21-  1s   -505.9154
  22-  1s   -505.9162
  23-  1s   -505.9164
  24-  1s   -505.9164
  25-  1s   -267.2578
  26-  1s   -267.2572
  27-  1s   -267.2574
  28-  1s   -267.2572
  29-  1s   -267.3740
  30-  1s   -267.3742
  31-  1s   -267.3739
  32-  1s   -267.3743
  33-  1s   -267.2585
  34-  1s   -267.2752
  35-  1s   -267.2753
  36-  1s   -267.2752
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3150
  70-  1s   -378.3144
  71-  1s   -378.3134
  72-  1s   -378.3144
  73-  1s   -376.6147
  74-  1s   -376.6140
  75-  1s   -376.6133
  76-  1s   -376.6140
  77-  1s  -9518.5432  2s  -1151.9872  2p   -997.6375  3s   -123.5716  3p    -77.7690
     
  78-  1s  -9518.5431  2s  -1151.9872  2p   -997.6374  3s   -123.5715  3p    -77.7689
     
  79-  1s  -9518.5432  2s  -1151.9873  2p   -997.6375  3s   -123.5717  3p    -77.7691
     
  80-  1s  -9518.5433  2s  -1151.9874  2p   -997.6377  3s   -123.5718  3p    -77.7691
     

 E-fermi :  -0.6833     XC(G=0):  -8.6682     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0696      2.00000
      2     -22.0260      2.00000
      3     -21.9417      2.00000
      4     -21.9398      2.00000
      5     -21.8684      2.00000
      6     -21.8677      2.00000
      7     -21.8352      2.00000
      8     -21.8232      2.00000
      9     -21.8087      2.00000
     10     -21.7901      2.00000
     11     -21.7844      2.00000
     12     -21.7674      2.00000
     13     -20.0416      2.00000
     14     -20.0344      2.00000
     15     -20.0316      2.00000
     16     -20.0310      2.00000
     17     -19.8457      2.00000
     18     -19.7950      2.00000
     19     -19.6585      2.00000
     20     -19.6541      2.00000
     21     -19.5994      2.00000
     22     -19.5810      2.00000
     23     -19.5560      2.00000
     24     -19.5424      2.00000
     25     -19.5182      2.00000
     26     -19.4683      2.00000
     27     -19.4674      2.00000
     28     -19.4651      2.00000
     29     -14.4693      2.00000
     30     -14.4683      2.00000
     31     -14.4616      2.00000
     32     -14.4608      2.00000
     33      -9.9401      2.00000
     34      -9.8845      2.00000
     35      -9.8646      2.00000
     36      -9.8081      2.00000
     37      -9.7434      2.00000
     38      -9.6746      2.00000
     39      -9.5979      2.00000
     40      -9.5929      2.00000
     41      -9.2710      2.00000
     42      -9.1529      2.00000
     43      -9.1307      2.00000
     44      -9.0419      2.00000
     45      -8.6020      2.00000
     46      -8.5974      2.00000
     47      -8.5926      2.00000
     48      -8.5719      2.00000
     49      -8.5239      2.00000
     50      -8.5220      2.00000
     51      -8.2618      2.00000
     52      -8.2452      2.00000
     53      -8.2321      2.00000
     54      -8.2246      2.00000
     55      -7.8179      2.00000
     56      -7.6451      2.00000
     57      -7.6281      2.00000
     58      -7.6092      2.00000
     59      -7.5407      2.00000
     60      -7.4426      2.00000
     61      -7.4301      2.00000
     62      -7.4200      2.00000
     63      -7.3547      2.00000
     64      -7.3379      2.00000
     65      -7.1527      2.00000
     66      -7.1367      2.00000
     67      -7.1293      2.00000
     68      -7.0485      2.00000
     69      -6.8061      2.00000
     70      -6.7700      2.00000
     71      -6.7394      2.00000
     72      -6.7286      2.00000
     73      -6.6532      2.00000
     74      -6.5493      2.00000
     75      -6.4864      2.00000
     76      -6.3976      2.00000
     77      -6.2659      2.00000
     78      -6.2073      2.00000
     79      -6.1104      2.00000
     80      -6.0830      2.00000
     81      -6.0538      2.00000
     82      -5.9080      2.00000
     83      -5.7577      2.00000
     84      -5.7161      2.00000
     85      -5.6815      2.00000
     86      -5.5979      2.00000
     87      -5.5754      2.00000
     88      -5.5555      2.00000
     89      -5.4953      2.00000
     90      -5.4483      2.00000
     91      -5.4181      2.00000
     92      -5.4026      2.00000
     93      -5.3017      2.00000
     94      -5.2338      2.00000
     95      -5.1432      2.00000
     96      -5.0658      2.00000
     97      -4.9867      2.00000
     98      -4.9594      2.00000
     99      -4.8247      2.00000
    100      -4.7698      2.00000
    101      -4.7552      2.00000
    102      -4.6332      2.00000
    103      -4.5854      2.00000
    104      -4.5692      2.00000
    105      -4.5183      2.00000
    106      -4.4821      2.00000
    107      -4.4394      2.00000
    108      -4.4192      2.00000
    109      -4.2606      2.00000
    110      -4.2432      2.00000
    111      -4.2037      2.00000
    112      -4.1353      2.00000
    113      -4.0992      2.00000
    114      -3.8963      2.00000
    115      -3.7724      2.00000
    116      -3.7673      2.00000
    117      -3.7466      2.00000
    118      -3.3499      2.00000
    119      -2.9819      2.00000
    120      -2.8442      2.00000
    121      -2.8105      2.00000
    122      -2.7221      2.00000
    123      -2.6718      2.00000
    124      -2.6623      2.00000
    125      -2.5903      2.00000
    126      -2.5052      2.00000
    127      -2.4766      2.00000
    128      -2.4442      2.00000
    129      -2.3616      2.00000
    130      -2.3132      2.00000
    131      -2.2923      2.00000
    132      -2.2895      2.00000
    133      -2.2027      2.00000
    134      -2.1681      2.00000
    135      -2.1078      2.00000
    136      -2.0878      2.00000
    137      -2.0761      2.00000
    138      -2.0563      2.00000
    139      -1.8706      2.00000
    140      -1.8649      2.00000
    141      -1.8269      2.00000
    142      -1.6534      2.00000
    143      -1.6421      2.00000
    144      -1.6315      2.00000
    145      -1.3524      2.00000
    146      -1.3069      2.00000
    147      -1.3059      2.00000
    148      -1.2430      2.00000
    149      -1.2415      2.00000
    150      -1.2143      2.00000
    151      -1.1647      2.00000
    152      -1.0576      2.00000
    153      -1.0275      2.00001
    154      -0.8156      2.06832
    155      -0.7469      1.87114
    156      -0.6972      1.23215
    157       3.5925      0.00000
    158       3.6312      0.00000
    159       3.6911      0.00000
    160       3.7628      0.00000
    161       3.7822      0.00000
    162       3.8884      0.00000
    163       4.0245      0.00000
    164       4.0733      0.00000
    165       4.1122      0.00000
    166       4.1253      0.00000
    167       4.2114      0.00000
    168       4.3915      0.00000
    169       4.6190      0.00000
    170       5.1040      0.00000
    171       5.7015      0.00000
    172       5.8614      0.00000
    173       6.0737      0.00000
    174       6.1390      0.00000
    175       6.3200      0.00000
    176       6.3985      0.00000
    177       6.5824      0.00000
    178       6.5970      0.00000
    179       6.7146      0.00000
    180       6.7695      0.00000
    181       6.8686      0.00000
    182       7.1130      0.00000
    183       7.1352      0.00000
    184       7.4113      0.00000
    185       7.4693      0.00000
    186       7.6103      0.00000
    187       7.7300      0.00000
    188       7.7445      0.00000
    189       7.8675      0.00000
    190       7.9217      0.00000
    191       8.0124      0.00000
    192       8.2320      0.00000
    193       8.2351      0.00000
    194       8.2650      0.00000
    195       8.3176      0.00000
    196       8.4386      0.00000
    197       8.5589      0.00000
    198       8.7082      0.00000
    199       8.7358      0.00000
    200       8.7645      0.00000
    201       8.9242      0.00000
    202       9.0864      0.00000
    203       9.2605      0.00000
    204       9.2766      0.00000
    205       9.2827      0.00000
    206       9.3796      0.00000
    207       9.4443      0.00000
    208       9.5964      0.00000
    209       9.7447      0.00000
    210       9.7475      0.00000
    211       9.7599      0.00000
    212       9.9043      0.00000
    213       9.9973      0.00000
    214      10.1732      0.00000
    215      10.1837      0.00000
    216      10.1927      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0048      2.00000
      3     -21.9829      2.00000
      4     -21.9604      2.00000
      5     -21.8562      2.00000
      6     -21.8538      2.00000
      7     -21.8361      2.00000
      8     -21.8297      2.00000
      9     -21.8071      2.00000
     10     -21.7998      2.00000
     11     -21.7817      2.00000
     12     -21.7717      2.00000
     13     -20.0387      2.00000
     14     -20.0341      2.00000
     15     -20.0334      2.00000
     16     -20.0316      2.00000
     17     -19.8037      2.00000
     18     -19.7602      2.00000
     19     -19.7129      2.00000
     20     -19.6908      2.00000
     21     -19.5783      2.00000
     22     -19.5606      2.00000
     23     -19.5501      2.00000
     24     -19.5418      2.00000
     25     -19.5152      2.00000
     26     -19.4889      2.00000
     27     -19.4732      2.00000
     28     -19.4718      2.00000
     29     -14.4674      2.00000
     30     -14.4662      2.00000
     31     -14.4634      2.00000
     32     -14.4624      2.00000
     33      -9.9240      2.00000
     34      -9.8930      2.00000
     35      -9.8397      2.00000
     36      -9.8118      2.00000
     37      -9.7205      2.00000
     38      -9.6601      2.00000
     39      -9.6436      2.00000
     40      -9.6196      2.00000
     41      -9.2400      2.00000
     42      -9.1821      2.00000
     43      -9.0587      2.00000
     44      -9.0270      2.00000
     45      -8.6149      2.00000
     46      -8.6042      2.00000
     47      -8.5891      2.00000
     48      -8.5789      2.00000
     49      -8.4786      2.00000
     50      -8.4173      2.00000
     51      -8.3002      2.00000
     52      -8.2590      2.00000
     53      -8.2433      2.00000
     54      -8.1911      2.00000
     55      -8.1126      2.00000
     56      -7.9649      2.00000
     57      -7.5915      2.00000
     58      -7.5280      2.00000
     59      -7.4532      2.00000
     60      -7.4197      2.00000
     61      -7.4184      2.00000
     62      -7.3938      2.00000
     63      -7.3879      2.00000
     64      -7.3562      2.00000
     65      -7.1429      2.00000
     66      -7.1297      2.00000
     67      -7.0799      2.00000
     68      -7.0573      2.00000
     69      -6.7838      2.00000
     70      -6.7304      2.00000
     71      -6.6841      2.00000
     72      -6.6362      2.00000
     73      -6.5889      2.00000
     74      -6.5630      2.00000
     75      -6.4224      2.00000
     76      -6.3955      2.00000
     77      -6.3063      2.00000
     78      -6.2469      2.00000
     79      -6.2127      2.00000
     80      -6.1388      2.00000
     81      -5.9831      2.00000
     82      -5.8489      2.00000
     83      -5.8427      2.00000
     84      -5.7272      2.00000
     85      -5.6903      2.00000
     86      -5.6156      2.00000
     87      -5.5824      2.00000
     88      -5.5569      2.00000
     89      -5.5083      2.00000
     90      -5.4914      2.00000
     91      -5.4290      2.00000
     92      -5.4173      2.00000
     93      -5.1948      2.00000
     94      -5.1612      2.00000
     95      -5.1484      2.00000
     96      -5.0746      2.00000
     97      -4.8650      2.00000
     98      -4.8112      2.00000
     99      -4.7857      2.00000
    100      -4.6903      2.00000
    101      -4.6794      2.00000
    102      -4.6265      2.00000
    103      -4.6243      2.00000
    104      -4.5686      2.00000
    105      -4.5653      2.00000
    106      -4.5116      2.00000
    107      -4.4950      2.00000
    108      -4.4376      2.00000
    109      -4.2507      2.00000
    110      -4.2289      2.00000
    111      -4.1596      2.00000
    112      -4.1436      2.00000
    113      -4.1035      2.00000
    114      -4.0448      2.00000
    115      -4.0238      2.00000
    116      -3.9786      2.00000
    117      -3.6305      2.00000
    118      -3.2887      2.00000
    119      -3.2716      2.00000
    120      -3.1070      2.00000
    121      -2.6446      2.00000
    122      -2.6421      2.00000
    123      -2.5922      2.00000
    124      -2.5396      2.00000
    125      -2.4783      2.00000
    126      -2.4319      2.00000
    127      -2.3998      2.00000
    128      -2.3959      2.00000
    129      -2.3097      2.00000
    130      -2.2703      2.00000
    131      -2.2412      2.00000
    132      -2.2005      2.00000
    133      -2.1936      2.00000
    134      -2.1642      2.00000
    135      -2.1447      2.00000
    136      -2.1198      2.00000
    137      -2.0772      2.00000
    138      -2.0136      2.00000
    139      -1.9758      2.00000
    140      -1.8604      2.00000
    141      -1.8554      2.00000
    142      -1.7261      2.00000
    143      -1.6667      2.00000
    144      -1.6602      2.00000
    145      -1.3643      2.00000
    146      -1.2942      2.00000
    147      -1.2857      2.00000
    148      -1.2712      2.00000
    149      -1.1886      2.00000
    150      -1.1802      2.00000
    151      -1.0919      2.00000
    152      -1.0399      2.00001
    153      -0.9925      2.00011
    154      -0.9056      2.00729
    155      -0.8504      2.03971
    156      -0.8218      2.06463
    157       3.6024      0.00000
    158       3.6731      0.00000
    159       3.7483      0.00000
    160       3.8151      0.00000
    161       3.8478      0.00000
    162       3.8711      0.00000
    163       3.9509      0.00000
    164       3.9861      0.00000
    165       4.0911      0.00000
    166       4.1524      0.00000
    167       4.2190      0.00000
    168       4.3331      0.00000
    169       4.8230      0.00000
    170       5.2865      0.00000
    171       5.2945      0.00000
    172       5.6494      0.00000
    173       6.0297      0.00000
    174       6.0920      0.00000
    175       6.2624      0.00000
    176       6.3019      0.00000
    177       6.5888      0.00000
    178       6.6042      0.00000
    179       6.7465      0.00000
    180       6.8562      0.00000
    181       6.9353      0.00000
    182       7.0525      0.00000
    183       7.1402      0.00000
    184       7.2984      0.00000
    185       7.4434      0.00000
    186       7.5853      0.00000
    187       7.6262      0.00000
    188       7.8738      0.00000
    189       7.9657      0.00000
    190       7.9950      0.00000
    191       8.1639      0.00000
    192       8.1975      0.00000
    193       8.3446      0.00000
    194       8.4221      0.00000
    195       8.4657      0.00000
    196       8.5291      0.00000
    197       8.6292      0.00000
    198       8.7021      0.00000
    199       8.7918      0.00000
    200       8.9024      0.00000
    201       9.0015      0.00000
    202       9.1246      0.00000
    203       9.1633      0.00000
    204       9.2245      0.00000
    205       9.2473      0.00000
    206       9.2985      0.00000
    207       9.3238      0.00000
    208       9.5392      0.00000
    209       9.6537      0.00000
    210       9.7179      0.00000
    211       9.9670      0.00000
    212      10.0209      0.00000
    213      10.0675      0.00000
    214      10.0997      0.00000
    215      10.1434      0.00000
    216      10.1595      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0118      2.00000
      3     -21.9327      2.00000
      4     -21.9312      2.00000
      5     -21.9006      2.00000
      6     -21.8937      2.00000
      7     -21.8296      2.00000
      8     -21.8240      2.00000
      9     -21.8070      2.00000
     10     -21.7993      2.00000
     11     -21.7889      2.00000
     12     -21.7740      2.00000
     13     -20.0364      2.00000
     14     -20.0330      2.00000
     15     -20.0318      2.00000
     16     -20.0314      2.00000
     17     -19.8130      2.00000
     18     -19.7782      2.00000
     19     -19.6553      2.00000
     20     -19.6463      2.00000
     21     -19.6374      2.00000
     22     -19.6328      2.00000
     23     -19.5342      2.00000
     24     -19.5310      2.00000
     25     -19.4986      2.00000
     26     -19.4781      2.00000
     27     -19.4731      2.00000
     28     -19.4711      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4631      2.00000
     32     -14.4626      2.00000
     33      -9.8474      2.00000
     34      -9.7973      2.00000
     35      -9.7746      2.00000
     36      -9.7065      2.00000
     37      -9.6752      2.00000
     38      -9.6407      2.00000
     39      -9.5790      2.00000
     40      -9.5274      2.00000
     41      -9.4230      2.00000
     42      -9.2956      2.00000
     43      -9.2455      2.00000
     44      -9.2047      2.00000
     45      -8.7080      2.00000
     46      -8.6974      2.00000
     47      -8.5805      2.00000
     48      -8.5757      2.00000
     49      -8.4462      2.00000
     50      -8.4292      2.00000
     51      -8.2643      2.00000
     52      -8.2586      2.00000
     53      -8.2121      2.00000
     54      -8.1840      2.00000
     55      -8.0555      2.00000
     56      -7.9387      2.00000
     57      -7.5540      2.00000
     58      -7.5182      2.00000
     59      -7.4896      2.00000
     60      -7.4621      2.00000
     61      -7.4241      2.00000
     62      -7.3792      2.00000
     63      -7.3607      2.00000
     64      -7.3438      2.00000
     65      -7.1028      2.00000
     66      -7.0997      2.00000
     67      -7.0730      2.00000
     68      -7.0377      2.00000
     69      -6.7312      2.00000
     70      -6.6750      2.00000
     71      -6.6707      2.00000
     72      -6.6218      2.00000
     73      -6.5954      2.00000
     74      -6.5839      2.00000
     75      -6.4891      2.00000
     76      -6.4872      2.00000
     77      -6.3052      2.00000
     78      -6.3006      2.00000
     79      -6.2250      2.00000
     80      -6.2187      2.00000
     81      -6.0021      2.00000
     82      -5.9206      2.00000
     83      -5.7783      2.00000
     84      -5.7513      2.00000
     85      -5.6539      2.00000
     86      -5.5926      2.00000
     87      -5.5798      2.00000
     88      -5.5471      2.00000
     89      -5.5112      2.00000
     90      -5.4607      2.00000
     91      -5.4118      2.00000
     92      -5.3730      2.00000
     93      -5.2124      2.00000
     94      -5.1966      2.00000
     95      -5.0998      2.00000
     96      -5.0973      2.00000
     97      -4.8522      2.00000
     98      -4.8305      2.00000
     99      -4.7712      2.00000
    100      -4.7235      2.00000
    101      -4.6762      2.00000
    102      -4.6628      2.00000
    103      -4.6126      2.00000
    104      -4.5616      2.00000
    105      -4.5480      2.00000
    106      -4.5124      2.00000
    107      -4.4853      2.00000
    108      -4.4492      2.00000
    109      -4.2617      2.00000
    110      -4.2407      2.00000
    111      -4.2061      2.00000
    112      -4.2027      2.00000
    113      -4.1598      2.00000
    114      -4.0605      2.00000
    115      -4.0584      2.00000
    116      -4.0024      2.00000
    117      -3.4908      2.00000
    118      -3.2129      2.00000
    119      -3.0639      2.00000
    120      -2.9920      2.00000
    121      -2.6187      2.00000
    122      -2.6127      2.00000
    123      -2.5435      2.00000
    124      -2.5338      2.00000
    125      -2.4463      2.00000
    126      -2.4232      2.00000
    127      -2.4096      2.00000
    128      -2.3028      2.00000
    129      -2.3019      2.00000
    130      -2.2635      2.00000
    131      -2.2497      2.00000
    132      -2.1938      2.00000
    133      -2.1837      2.00000
    134      -2.1646      2.00000
    135      -2.1168      2.00000
    136      -2.1050      2.00000
    137      -2.0175      2.00000
    138      -2.0172      2.00000
    139      -1.9468      2.00000
    140      -1.9217      2.00000
    141      -1.8357      2.00000
    142      -1.8180      2.00000
    143      -1.7754      2.00000
    144      -1.7227      2.00000
    145      -1.4771      2.00000
    146      -1.4480      2.00000
    147      -1.2752      2.00000
    148      -1.2673      2.00000
    149      -1.1786      2.00000
    150      -1.1453      2.00000
    151      -1.0650      2.00000
    152      -1.0285      2.00001
    153      -1.0069      2.00005
    154      -0.8852      2.01506
    155      -0.8640      2.02831
    156      -0.8229      2.06383
    157       3.5485      0.00000
    158       3.5728      0.00000
    159       3.7211      0.00000
    160       3.7602      0.00000
    161       3.8015      0.00000
    162       3.8600      0.00000
    163       3.9226      0.00000
    164       3.9588      0.00000
    165       4.1971      0.00000
    166       4.2066      0.00000
    167       4.2890      0.00000
    168       4.3672      0.00000
    169       4.9106      0.00000
    170       5.3495      0.00000
    171       5.5839      0.00000
    172       5.7687      0.00000
    173       6.0290      0.00000
    174       6.1453      0.00000
    175       6.1581      0.00000
    176       6.3177      0.00000
    177       6.3362      0.00000
    178       6.4124      0.00000
    179       6.5731      0.00000
    180       6.7106      0.00000
    181       6.9516      0.00000
    182       6.9764      0.00000
    183       7.1242      0.00000
    184       7.1967      0.00000
    185       7.6631      0.00000
    186       7.6815      0.00000
    187       7.8121      0.00000
    188       7.9223      0.00000
    189       7.9353      0.00000
    190       8.0571      0.00000
    191       8.0927      0.00000
    192       8.1284      0.00000
    193       8.2227      0.00000
    194       8.2406      0.00000
    195       8.3940      0.00000
    196       8.5067      0.00000
    197       8.5412      0.00000
    198       8.6675      0.00000
    199       8.8134      0.00000
    200       8.8988      0.00000
    201       8.9011      0.00000
    202       9.0838      0.00000
    203       9.1819      0.00000
    204       9.2047      0.00000
    205       9.2540      0.00000
    206       9.4720      0.00000
    207       9.5551      0.00000
    208       9.6828      0.00000
    209       9.7511      0.00000
    210       9.8045      0.00000
    211       9.8858      0.00000
    212       9.9218      0.00000
    213       9.9909      0.00000
    214      10.0907      0.00000
    215      10.1248      0.00000
    216      10.2171      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9525      2.00000
      5     -21.8781      2.00000
      6     -21.8762      2.00000
      7     -21.8426      2.00000
      8     -21.8355      2.00000
      9     -21.8123      2.00000
     10     -21.8015      2.00000
     11     -21.7853      2.00000
     12     -21.7759      2.00000
     13     -20.0352      2.00000
     14     -20.0332      2.00000
     15     -20.0323      2.00000
     16     -20.0313      2.00000
     17     -19.7781      2.00000
     18     -19.7494      2.00000
     19     -19.6999      2.00000
     20     -19.6827      2.00000
     21     -19.6025      2.00000
     22     -19.6015      2.00000
     23     -19.5472      2.00000
     24     -19.5449      2.00000
     25     -19.5060      2.00000
     26     -19.5009      2.00000
     27     -19.4687      2.00000
     28     -19.4639      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4639      2.00000
     32     -14.4633      2.00000
     33      -9.8372      2.00000
     34      -9.8083      2.00000
     35      -9.7572      2.00000
     36      -9.7157      2.00000
     37      -9.6399      2.00000
     38      -9.6285      2.00000
     39      -9.5890      2.00000
     40      -9.5608      2.00000
     41      -9.3857      2.00000
     42      -9.3002      2.00000
     43      -9.2690      2.00000
     44      -9.2211      2.00000
     45      -8.7188      2.00000
     46      -8.7065      2.00000
     47      -8.5872      2.00000
     48      -8.5768      2.00000
     49      -8.4129      2.00000
     50      -8.3597      2.00000
     51      -8.3028      2.00000
     52      -8.2774      2.00000
     53      -8.2109      2.00000
     54      -8.1351      2.00000
     55      -8.1145      2.00000
     56      -7.9872      2.00000
     57      -7.5387      2.00000
     58      -7.5193      2.00000
     59      -7.4937      2.00000
     60      -7.4700      2.00000
     61      -7.3998      2.00000
     62      -7.3761      2.00000
     63      -7.3657      2.00000
     64      -7.3450      2.00000
     65      -7.0985      2.00000
     66      -7.0911      2.00000
     67      -7.0760      2.00000
     68      -7.0474      2.00000
     69      -6.7523      2.00000
     70      -6.6885      2.00000
     71      -6.6778      2.00000
     72      -6.6448      2.00000
     73      -6.5743      2.00000
     74      -6.5546      2.00000
     75      -6.4768      2.00000
     76      -6.4296      2.00000
     77      -6.3229      2.00000
     78      -6.3090      2.00000
     79      -6.2454      2.00000
     80      -6.2019      2.00000
     81      -5.9886      2.00000
     82      -5.9265      2.00000
     83      -5.8111      2.00000
     84      -5.7786      2.00000
     85      -5.6412      2.00000
     86      -5.6084      2.00000
     87      -5.5738      2.00000
     88      -5.5396      2.00000
     89      -5.5035      2.00000
     90      -5.4850      2.00000
     91      -5.4171      2.00000
     92      -5.3656      2.00000
     93      -5.2238      2.00000
     94      -5.1642      2.00000
     95      -5.1190      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7384      2.00000
    101      -4.6969      2.00000
    102      -4.6694      2.00000
    103      -4.6254      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4262      2.00000
    109      -4.2660      2.00000
    110      -4.2483      2.00000
    111      -4.2408      2.00000
    112      -4.2166      2.00000
    113      -4.1151      2.00000
    114      -4.0410      2.00000
    115      -4.0113      2.00000
    116      -3.8821      2.00000
    117      -3.3344      2.00000
    118      -3.1311      2.00000
    119      -2.9353      2.00000
    120      -2.8808      2.00000
    121      -2.8043      2.00000
    122      -2.7640      2.00000
    123      -2.6225      2.00000
    124      -2.5358      2.00000
    125      -2.4787      2.00000
    126      -2.4228      2.00000
    127      -2.3659      2.00000
    128      -2.3339      2.00000
    129      -2.2974      2.00000
    130      -2.2734      2.00000
    131      -2.2434      2.00000
    132      -2.2124      2.00000
    133      -2.1747      2.00000
    134      -2.1128      2.00000
    135      -2.0783      2.00000
    136      -2.0488      2.00000
    137      -2.0134      2.00000
    138      -1.9909      2.00000
    139      -1.9612      2.00000
    140      -1.9288      2.00000
    141      -1.8614      2.00000
    142      -1.8019      2.00000
    143      -1.7550      2.00000
    144      -1.7395      2.00000
    145      -1.4832      2.00000
    146      -1.4486      2.00000
    147      -1.3478      2.00000
    148      -1.2884      2.00000
    149      -1.2337      2.00000
    150      -1.1692      2.00000
    151      -1.1341      2.00000
    152      -1.1054      2.00000
    153      -0.9561      2.00079
    154      -0.8920      2.01198
    155      -0.8304      2.05791
    156      -0.7746      2.02692
    157       3.5954      0.00000
    158       3.6406      0.00000
    159       3.7016      0.00000
    160       3.7617      0.00000
    161       3.8253      0.00000
    162       3.8753      0.00000
    163       3.9047      0.00000
    164       3.9476      0.00000
    165       4.1306      0.00000
    166       4.2139      0.00000
    167       4.2620      0.00000
    168       4.3307      0.00000
    169       5.0679      0.00000
    170       5.4352      0.00000
    171       5.5031      0.00000
    172       5.7129      0.00000
    173       5.8471      0.00000
    174       5.9916      0.00000
    175       6.0481      0.00000
    176       6.1661      0.00000
    177       6.3474      0.00000
    178       6.3971      0.00000
    179       6.4623      0.00000
    180       6.6045      0.00000
    181       7.0571      0.00000
    182       7.1078      0.00000
    183       7.2681      0.00000
    184       7.3429      0.00000
    185       7.6654      0.00000
    186       7.7634      0.00000
    187       7.8542      0.00000
    188       7.9519      0.00000
    189       8.0374      0.00000
    190       8.0697      0.00000
    191       8.1412      0.00000
    192       8.2220      0.00000
    193       8.3418      0.00000
    194       8.3700      0.00000
    195       8.4289      0.00000
    196       8.4801      0.00000
    197       8.6137      0.00000
    198       8.6654      0.00000
    199       8.8269      0.00000
    200       8.9444      0.00000
    201       9.0516      0.00000
    202       9.1147      0.00000
    203       9.1682      0.00000
    204       9.2754      0.00000
    205       9.3046      0.00000
    206       9.4128      0.00000
    207       9.5107      0.00000
    208       9.5728      0.00000
    209       9.6619      0.00000
    210       9.7462      0.00000
    211       9.8156      0.00000
    212       9.9001      0.00000
    213       9.9865      0.00000
    214      10.0333      0.00000
    215      10.1089      0.00000
    216      10.1513      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0048      2.00000
      3     -21.9829      2.00000
      4     -21.9604      2.00000
      5     -21.8562      2.00000
      6     -21.8538      2.00000
      7     -21.8361      2.00000
      8     -21.8296      2.00000
      9     -21.8071      2.00000
     10     -21.7998      2.00000
     11     -21.7816      2.00000
     12     -21.7717      2.00000
     13     -20.0387      2.00000
     14     -20.0342      2.00000
     15     -20.0333      2.00000
     16     -20.0316      2.00000
     17     -19.8037      2.00000
     18     -19.7602      2.00000
     19     -19.7129      2.00000
     20     -19.6908      2.00000
     21     -19.5783      2.00000
     22     -19.5606      2.00000
     23     -19.5501      2.00000
     24     -19.5418      2.00000
     25     -19.5152      2.00000
     26     -19.4889      2.00000
     27     -19.4732      2.00000
     28     -19.4718      2.00000
     29     -14.4674      2.00000
     30     -14.4662      2.00000
     31     -14.4634      2.00000
     32     -14.4624      2.00000
     33      -9.9239      2.00000
     34      -9.8931      2.00000
     35      -9.8396      2.00000
     36      -9.8120      2.00000
     37      -9.7206      2.00000
     38      -9.6600      2.00000
     39      -9.6432      2.00000
     40      -9.6200      2.00000
     41      -9.2401      2.00000
     42      -9.1822      2.00000
     43      -9.0584      2.00000
     44      -9.0270      2.00000
     45      -8.6145      2.00000
     46      -8.6039      2.00000
     47      -8.5892      2.00000
     48      -8.5793      2.00000
     49      -8.4786      2.00000
     50      -8.4177      2.00000
     51      -8.3005      2.00000
     52      -8.2590      2.00000
     53      -8.2436      2.00000
     54      -8.1905      2.00000
     55      -8.1121      2.00000
     56      -7.9651      2.00000
     57      -7.5917      2.00000
     58      -7.5275      2.00000
     59      -7.4540      2.00000
     60      -7.4189      2.00000
     61      -7.4182      2.00000
     62      -7.3939      2.00000
     63      -7.3878      2.00000
     64      -7.3567      2.00000
     65      -7.1428      2.00000
     66      -7.1297      2.00000
     67      -7.0801      2.00000
     68      -7.0573      2.00000
     69      -6.7838      2.00000
     70      -6.7303      2.00000
     71      -6.6841      2.00000
     72      -6.6361      2.00000
     73      -6.5887      2.00000
     74      -6.5631      2.00000
     75      -6.4222      2.00000
     76      -6.3959      2.00000
     77      -6.3062      2.00000
     78      -6.2468      2.00000
     79      -6.2127      2.00000
     80      -6.1388      2.00000
     81      -5.9829      2.00000
     82      -5.8490      2.00000
     83      -5.8428      2.00000
     84      -5.7271      2.00000
     85      -5.6903      2.00000
     86      -5.6157      2.00000
     87      -5.5826      2.00000
     88      -5.5569      2.00000
     89      -5.5082      2.00000
     90      -5.4914      2.00000
     91      -5.4290      2.00000
     92      -5.4173      2.00000
     93      -5.1949      2.00000
     94      -5.1611      2.00000
     95      -5.1484      2.00000
     96      -5.0746      2.00000
     97      -4.8650      2.00000
     98      -4.8112      2.00000
     99      -4.7859      2.00000
    100      -4.6902      2.00000
    101      -4.6795      2.00000
    102      -4.6266      2.00000
    103      -4.6242      2.00000
    104      -4.5686      2.00000
    105      -4.5654      2.00000
    106      -4.5116      2.00000
    107      -4.4950      2.00000
    108      -4.4376      2.00000
    109      -4.2507      2.00000
    110      -4.2289      2.00000
    111      -4.1595      2.00000
    112      -4.1436      2.00000
    113      -4.1035      2.00000
    114      -4.0448      2.00000
    115      -4.0238      2.00000
    116      -3.9785      2.00000
    117      -3.6305      2.00000
    118      -3.2887      2.00000
    119      -3.2716      2.00000
    120      -3.1069      2.00000
    121      -2.6446      2.00000
    122      -2.6422      2.00000
    123      -2.5922      2.00000
    124      -2.5396      2.00000
    125      -2.4780      2.00000
    126      -2.4319      2.00000
    127      -2.4000      2.00000
    128      -2.3958      2.00000
    129      -2.3097      2.00000
    130      -2.2704      2.00000
    131      -2.2413      2.00000
    132      -2.2005      2.00000
    133      -2.1935      2.00000
    134      -2.1642      2.00000
    135      -2.1446      2.00000
    136      -2.1200      2.00000
    137      -2.0770      2.00000
    138      -2.0134      2.00000
    139      -1.9755      2.00000
    140      -1.8612      2.00000
    141      -1.8553      2.00000
    142      -1.7262      2.00000
    143      -1.6670      2.00000
    144      -1.6596      2.00000
    145      -1.3644      2.00000
    146      -1.2945      2.00000
    147      -1.2857      2.00000
    148      -1.2710      2.00000
    149      -1.1887      2.00000
    150      -1.1799      2.00000
    151      -1.0920      2.00000
    152      -1.0399      2.00001
    153      -0.9924      2.00011
    154      -0.9056      2.00729
    155      -0.8503      2.03973
    156      -0.8218      2.06461
    157       3.6023      0.00000
    158       3.6730      0.00000
    159       3.7484      0.00000
    160       3.8151      0.00000
    161       3.8477      0.00000
    162       3.8711      0.00000
    163       3.9509      0.00000
    164       3.9861      0.00000
    165       4.0912      0.00000
    166       4.1524      0.00000
    167       4.2190      0.00000
    168       4.3331      0.00000
    169       4.8230      0.00000
    170       5.2865      0.00000
    171       5.2945      0.00000
    172       5.6494      0.00000
    173       6.0297      0.00000
    174       6.0919      0.00000
    175       6.2623      0.00000
    176       6.3020      0.00000
    177       6.5879      0.00000
    178       6.6047      0.00000
    179       6.7479      0.00000
    180       6.8556      0.00000
    181       6.9347      0.00000
    182       7.0522      0.00000
    183       7.1405      0.00000
    184       7.2996      0.00000
    185       7.4430      0.00000
    186       7.5847      0.00000
    187       7.6267      0.00000
    188       7.8732      0.00000
    189       7.9658      0.00000
    190       7.9950      0.00000
    191       8.1636      0.00000
    192       8.1975      0.00000
    193       8.3446      0.00000
    194       8.4217      0.00000
    195       8.4657      0.00000
    196       8.5312      0.00000
    197       8.6290      0.00000
    198       8.7014      0.00000
    199       8.7919      0.00000
    200       8.9025      0.00000
    201       9.0019      0.00000
    202       9.1252      0.00000
    203       9.1622      0.00000
    204       9.2240      0.00000
    205       9.2472      0.00000
    206       9.2985      0.00000
    207       9.3247      0.00000
    208       9.5390      0.00000
    209       9.6540      0.00000
    210       9.7179      0.00000
    211       9.9641      0.00000
    212      10.0216      0.00000
    213      10.0673      0.00000
    214      10.0999      0.00000
    215      10.1437      0.00000
    216      10.1601      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9525      2.00000
      5     -21.8783      2.00000
      6     -21.8761      2.00000
      7     -21.8427      2.00000
      8     -21.8354      2.00000
      9     -21.8123      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7759      2.00000
     13     -20.0352      2.00000
     14     -20.0333      2.00000
     15     -20.0321      2.00000
     16     -20.0313      2.00000
     17     -19.7782      2.00000
     18     -19.7493      2.00000
     19     -19.6999      2.00000
     20     -19.6827      2.00000
     21     -19.6026      2.00000
     22     -19.6014      2.00000
     23     -19.5473      2.00000
     24     -19.5449      2.00000
     25     -19.5061      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4640      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4640      2.00000
     32     -14.4633      2.00000
     33      -9.8365      2.00000
     34      -9.8098      2.00000
     35      -9.7562      2.00000
     36      -9.7156      2.00000
     37      -9.6388      2.00000
     38      -9.6285      2.00000
     39      -9.5919      2.00000
     40      -9.5593      2.00000
     41      -9.3855      2.00000
     42      -9.2996      2.00000
     43      -9.2696      2.00000
     44      -9.2211      2.00000
     45      -8.7181      2.00000
     46      -8.7072      2.00000
     47      -8.5854      2.00000
     48      -8.5786      2.00000
     49      -8.4120      2.00000
     50      -8.3601      2.00000
     51      -8.3031      2.00000
     52      -8.2775      2.00000
     53      -8.2114      2.00000
     54      -8.1352      2.00000
     55      -8.1136      2.00000
     56      -7.9874      2.00000
     57      -7.5387      2.00000
     58      -7.5202      2.00000
     59      -7.4931      2.00000
     60      -7.4699      2.00000
     61      -7.4002      2.00000
     62      -7.3759      2.00000
     63      -7.3634      2.00000
     64      -7.3469      2.00000
     65      -7.0984      2.00000
     66      -7.0909      2.00000
     67      -7.0763      2.00000
     68      -7.0477      2.00000
     69      -6.7523      2.00000
     70      -6.6885      2.00000
     71      -6.6779      2.00000
     72      -6.6447      2.00000
     73      -6.5742      2.00000
     74      -6.5547      2.00000
     75      -6.4766      2.00000
     76      -6.4297      2.00000
     77      -6.3224      2.00000
     78      -6.3091      2.00000
     79      -6.2454      2.00000
     80      -6.2021      2.00000
     81      -5.9885      2.00000
     82      -5.9268      2.00000
     83      -5.8111      2.00000
     84      -5.7785      2.00000
     85      -5.6412      2.00000
     86      -5.6087      2.00000
     87      -5.5739      2.00000
     88      -5.5396      2.00000
     89      -5.5034      2.00000
     90      -5.4849      2.00000
     91      -5.4171      2.00000
     92      -5.3657      2.00000
     93      -5.2237      2.00000
     94      -5.1641      2.00000
     95      -5.1191      2.00000
     96      -5.1047      2.00000
     97      -4.8882      2.00000
     98      -4.8298      2.00000
     99      -4.7763      2.00000
    100      -4.7385      2.00000
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    102      -4.6695      2.00000
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    106      -4.5139      2.00000
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    108      -4.4262      2.00000
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    110      -4.2482      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1152      2.00000
    114      -4.0409      2.00000
    115      -4.0113      2.00000
    116      -3.8820      2.00000
    117      -3.3344      2.00000
    118      -3.1310      2.00000
    119      -2.9353      2.00000
    120      -2.8809      2.00000
    121      -2.8043      2.00000
    122      -2.7641      2.00000
    123      -2.6226      2.00000
    124      -2.5359      2.00000
    125      -2.4785      2.00000
    126      -2.4230      2.00000
    127      -2.3659      2.00000
    128      -2.3338      2.00000
    129      -2.2975      2.00000
    130      -2.2733      2.00000
    131      -2.2434      2.00000
    132      -2.2123      2.00000
    133      -2.1746      2.00000
    134      -2.1129      2.00000
    135      -2.0783      2.00000
    136      -2.0487      2.00000
    137      -2.0134      2.00000
    138      -1.9910      2.00000
    139      -1.9611      2.00000
    140      -1.9290      2.00000
    141      -1.8615      2.00000
    142      -1.8008      2.00000
    143      -1.7560      2.00000
    144      -1.7395      2.00000
    145      -1.4830      2.00000
    146      -1.4484      2.00000
    147      -1.3482      2.00000
    148      -1.2884      2.00000
    149      -1.2336      2.00000
    150      -1.1692      2.00000
    151      -1.1343      2.00000
    152      -1.1053      2.00000
    153      -0.9558      2.00080
    154      -0.8921      2.01194
    155      -0.8304      2.05788
    156      -0.7746      2.02702
    157       3.5956      0.00000
    158       3.6404      0.00000
    159       3.7016      0.00000
    160       3.7616      0.00000
    161       3.8257      0.00000
    162       3.8748      0.00000
    163       3.9050      0.00000
    164       3.9474      0.00000
    165       4.1305      0.00000
    166       4.2147      0.00000
    167       4.2613      0.00000
    168       4.3309      0.00000
    169       5.0679      0.00000
    170       5.4352      0.00000
    171       5.5034      0.00000
    172       5.7128      0.00000
    173       5.8473      0.00000
    174       5.9913      0.00000
    175       6.0478      0.00000
    176       6.1662      0.00000
    177       6.3455      0.00000
    178       6.3977      0.00000
    179       6.4629      0.00000
    180       6.6057      0.00000
    181       7.0583      0.00000
    182       7.1062      0.00000
    183       7.2686      0.00000
    184       7.3427      0.00000
    185       7.6649      0.00000
    186       7.7644      0.00000
    187       7.8533      0.00000
    188       7.9516      0.00000
    189       8.0375      0.00000
    190       8.0707      0.00000
    191       8.1404      0.00000
    192       8.2213      0.00000
    193       8.3416      0.00000
    194       8.3719      0.00000
    195       8.4294      0.00000
    196       8.4795      0.00000
    197       8.6133      0.00000
    198       8.6654      0.00000
    199       8.8271      0.00000
    200       8.9437      0.00000
    201       9.0517      0.00000
    202       9.1145      0.00000
    203       9.1681      0.00000
    204       9.2754      0.00000
    205       9.3040      0.00000
    206       9.4124      0.00000
    207       9.5105      0.00000
    208       9.5728      0.00000
    209       9.6619      0.00000
    210       9.7471      0.00000
    211       9.8164      0.00000
    212       9.8996      0.00000
    213       9.9869      0.00000
    214      10.0339      0.00000
    215      10.1106      0.00000
    216      10.1513      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0118      2.00000
      3     -21.9327      2.00000
      4     -21.9312      2.00000
      5     -21.9005      2.00000
      6     -21.8937      2.00000
      7     -21.8298      2.00000
      8     -21.8239      2.00000
      9     -21.8069      2.00000
     10     -21.7993      2.00000
     11     -21.7889      2.00000
     12     -21.7741      2.00000
     13     -20.0365      2.00000
     14     -20.0328      2.00000
     15     -20.0319      2.00000
     16     -20.0315      2.00000
     17     -19.8131      2.00000
     18     -19.7781      2.00000
     19     -19.6554      2.00000
     20     -19.6463      2.00000
     21     -19.6375      2.00000
     22     -19.6327      2.00000
     23     -19.5344      2.00000
     24     -19.5307      2.00000
     25     -19.4988      2.00000
     26     -19.4781      2.00000
     27     -19.4731      2.00000
     28     -19.4711      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4631      2.00000
     32     -14.4626      2.00000
     33      -9.8480      2.00000
     34      -9.7955      2.00000
     35      -9.7740      2.00000
     36      -9.7093      2.00000
     37      -9.6757      2.00000
     38      -9.6417      2.00000
     39      -9.5749      2.00000
     40      -9.5285      2.00000
     41      -9.4240      2.00000
     42      -9.2943      2.00000
     43      -9.2451      2.00000
     44      -9.2059      2.00000
     45      -8.7080      2.00000
     46      -8.6976      2.00000
     47      -8.5798      2.00000
     48      -8.5758      2.00000
     49      -8.4463      2.00000
     50      -8.4295      2.00000
     51      -8.2643      2.00000
     52      -8.2585      2.00000
     53      -8.2121      2.00000
     54      -8.1838      2.00000
     55      -8.0561      2.00000
     56      -7.9382      2.00000
     57      -7.5541      2.00000
     58      -7.5182      2.00000
     59      -7.4893      2.00000
     60      -7.4623      2.00000
     61      -7.4238      2.00000
     62      -7.3802      2.00000
     63      -7.3601      2.00000
     64      -7.3438      2.00000
     65      -7.1022      2.00000
     66      -7.1001      2.00000
     67      -7.0731      2.00000
     68      -7.0378      2.00000
     69      -6.7312      2.00000
     70      -6.6750      2.00000
     71      -6.6707      2.00000
     72      -6.6218      2.00000
     73      -6.5955      2.00000
     74      -6.5837      2.00000
     75      -6.4891      2.00000
     76      -6.4870      2.00000
     77      -6.3051      2.00000
     78      -6.3007      2.00000
     79      -6.2251      2.00000
     80      -6.2188      2.00000
     81      -6.0022      2.00000
     82      -5.9204      2.00000
     83      -5.7782      2.00000
     84      -5.7513      2.00000
     85      -5.6539      2.00000
     86      -5.5925      2.00000
     87      -5.5796      2.00000
     88      -5.5471      2.00000
     89      -5.5113      2.00000
     90      -5.4607      2.00000
     91      -5.4118      2.00000
     92      -5.3731      2.00000
     93      -5.2125      2.00000
     94      -5.1965      2.00000
     95      -5.0998      2.00000
     96      -5.0975      2.00000
     97      -4.8520      2.00000
     98      -4.8305      2.00000
     99      -4.7711      2.00000
    100      -4.7236      2.00000
    101      -4.6763      2.00000
    102      -4.6628      2.00000
    103      -4.6124      2.00000
    104      -4.5616      2.00000
    105      -4.5480      2.00000
    106      -4.5125      2.00000
    107      -4.4852      2.00000
    108      -4.4492      2.00000
    109      -4.2618      2.00000
    110      -4.2407      2.00000
    111      -4.2061      2.00000
    112      -4.2027      2.00000
    113      -4.1599      2.00000
    114      -4.0606      2.00000
    115      -4.0584      2.00000
    116      -4.0024      2.00000
    117      -3.4908      2.00000
    118      -3.2128      2.00000
    119      -3.0639      2.00000
    120      -2.9920      2.00000
    121      -2.6186      2.00000
    122      -2.6127      2.00000
    123      -2.5434      2.00000
    124      -2.5339      2.00000
    125      -2.4466      2.00000
    126      -2.4230      2.00000
    127      -2.4093      2.00000
    128      -2.3027      2.00000
    129      -2.3020      2.00000
    130      -2.2637      2.00000
    131      -2.2499      2.00000
    132      -2.1940      2.00000
    133      -2.1837      2.00000
    134      -2.1644      2.00000
    135      -2.1169      2.00000
    136      -2.1049      2.00000
    137      -2.0174      2.00000
    138      -2.0168      2.00000
    139      -1.9472      2.00000
    140      -1.9213      2.00000
    141      -1.8357      2.00000
    142      -1.8181      2.00000
    143      -1.7758      2.00000
    144      -1.7226      2.00000
    145      -1.4768      2.00000
    146      -1.4480      2.00000
    147      -1.2751      2.00000
    148      -1.2674      2.00000
    149      -1.1788      2.00000
    150      -1.1454      2.00000
    151      -1.0649      2.00000
    152      -1.0284      2.00001
    153      -1.0068      2.00005
    154      -0.8853      2.01501
    155      -0.8639      2.02840
    156      -0.8230      2.06378
    157       3.5484      0.00000
    158       3.5729      0.00000
    159       3.7210      0.00000
    160       3.7603      0.00000
    161       3.8018      0.00000
    162       3.8598      0.00000
    163       3.9227      0.00000
    164       3.9587      0.00000
    165       4.1965      0.00000
    166       4.2070      0.00000
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    168       4.3671      0.00000
    169       4.9105      0.00000
    170       5.3494      0.00000
    171       5.5842      0.00000
    172       5.7687      0.00000
    173       6.0289      0.00000
    174       6.1444      0.00000
    175       6.1583      0.00000
    176       6.3174      0.00000
    177       6.3378      0.00000
    178       6.4115      0.00000
    179       6.5733      0.00000
    180       6.7110      0.00000
    181       6.9506      0.00000
    182       6.9770      0.00000
    183       7.1236      0.00000
    184       7.1972      0.00000
    185       7.6650      0.00000
    186       7.6812      0.00000
    187       7.8118      0.00000
    188       7.9234      0.00000
    189       7.9334      0.00000
    190       8.0566      0.00000
    191       8.0925      0.00000
    192       8.1284      0.00000
    193       8.2228      0.00000
    194       8.2399      0.00000
    195       8.3942      0.00000
    196       8.5066      0.00000
    197       8.5419      0.00000
    198       8.6674      0.00000
    199       8.8134      0.00000
    200       8.8991      0.00000
    201       8.9011      0.00000
    202       9.0839      0.00000
    203       9.1815      0.00000
    204       9.2055      0.00000
    205       9.2543      0.00000
    206       9.4719      0.00000
    207       9.5547      0.00000
    208       9.6829      0.00000
    209       9.7509      0.00000
    210       9.8046      0.00000
    211       9.8850      0.00000
    212       9.9225      0.00000
    213       9.9911      0.00000
    214      10.0899      0.00000
    215      10.1252      0.00000
    216      10.2173      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9525      2.00000
      5     -21.8781      2.00000
      6     -21.8762      2.00000
      7     -21.8427      2.00000
      8     -21.8355      2.00000
      9     -21.8123      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7759      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0314      2.00000
     17     -19.7782      2.00000
     18     -19.7493      2.00000
     19     -19.6999      2.00000
     20     -19.6826      2.00000
     21     -19.6025      2.00000
     22     -19.6015      2.00000
     23     -19.5471      2.00000
     24     -19.5450      2.00000
     25     -19.5062      2.00000
     26     -19.5007      2.00000
     27     -19.4687      2.00000
     28     -19.4640      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4639      2.00000
     32     -14.4633      2.00000
     33      -9.8387      2.00000
     34      -9.8062      2.00000
     35      -9.7560      2.00000
     36      -9.7171      2.00000
     37      -9.6390      2.00000
     38      -9.6322      2.00000
     39      -9.5872      2.00000
     40      -9.5602      2.00000
     41      -9.3860      2.00000
     42      -9.2991      2.00000
     43      -9.2676      2.00000
     44      -9.2234      2.00000
     45      -8.7182      2.00000
     46      -8.7073      2.00000
     47      -8.5854      2.00000
     48      -8.5783      2.00000
     49      -8.4126      2.00000
     50      -8.3599      2.00000
     51      -8.3027      2.00000
     52      -8.2774      2.00000
     53      -8.2111      2.00000
     54      -8.1351      2.00000
     55      -8.1147      2.00000
     56      -7.9869      2.00000
     57      -7.5387      2.00000
     58      -7.5207      2.00000
     59      -7.4928      2.00000
     60      -7.4701      2.00000
     61      -7.3999      2.00000
     62      -7.3760      2.00000
     63      -7.3645      2.00000
     64      -7.3456      2.00000
     65      -7.0982      2.00000
     66      -7.0918      2.00000
     67      -7.0760      2.00000
     68      -7.0476      2.00000
     69      -6.7523      2.00000
     70      -6.6886      2.00000
     71      -6.6777      2.00000
     72      -6.6446      2.00000
     73      -6.5744      2.00000
     74      -6.5545      2.00000
     75      -6.4767      2.00000
     76      -6.4296      2.00000
     77      -6.3229      2.00000
     78      -6.3090      2.00000
     79      -6.2452      2.00000
     80      -6.2021      2.00000
     81      -5.9886      2.00000
     82      -5.9266      2.00000
     83      -5.8111      2.00000
     84      -5.7786      2.00000
     85      -5.6412      2.00000
     86      -5.6084      2.00000
     87      -5.5738      2.00000
     88      -5.5398      2.00000
     89      -5.5035      2.00000
     90      -5.4851      2.00000
     91      -5.4170      2.00000
     92      -5.3655      2.00000
     93      -5.2237      2.00000
     94      -5.1641      2.00000
     95      -5.1190      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7385      2.00000
    101      -4.6967      2.00000
    102      -4.6693      2.00000
    103      -4.6253      2.00000
    104      -4.6132      2.00000
    105      -4.5836      2.00000
    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4262      2.00000
    109      -4.2660      2.00000
    110      -4.2482      2.00000
    111      -4.2409      2.00000
    112      -4.2165      2.00000
    113      -4.1152      2.00000
    114      -4.0408      2.00000
    115      -4.0114      2.00000
    116      -3.8820      2.00000
    117      -3.3344      2.00000
    118      -3.1310      2.00000
    119      -2.9353      2.00000
    120      -2.8810      2.00000
    121      -2.8043      2.00000
    122      -2.7640      2.00000
    123      -2.6225      2.00000
    124      -2.5361      2.00000
    125      -2.4784      2.00000
    126      -2.4233      2.00000
    127      -2.3658      2.00000
    128      -2.3334      2.00000
    129      -2.2978      2.00000
    130      -2.2734      2.00000
    131      -2.2432      2.00000
    132      -2.2122      2.00000
    133      -2.1747      2.00000
    134      -2.1128      2.00000
    135      -2.0784      2.00000
    136      -2.0491      2.00000
    137      -2.0132      2.00000
    138      -1.9910      2.00000
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    140      -1.9285      2.00000
    141      -1.8620      2.00000
    142      -1.8006      2.00000
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    144      -1.7391      2.00000
    145      -1.4829      2.00000
    146      -1.4487      2.00000
    147      -1.3478      2.00000
    148      -1.2883      2.00000
    149      -1.2338      2.00000
    150      -1.1694      2.00000
    151      -1.1342      2.00000
    152      -1.1053      2.00000
    153      -0.9559      2.00080
    154      -0.8920      2.01196
    155      -0.8304      2.05791
    156      -0.7746      2.02705
    157       3.5955      0.00000
    158       3.6404      0.00000
    159       3.7016      0.00000
    160       3.7617      0.00000
    161       3.8257      0.00000
    162       3.8754      0.00000
    163       3.9044      0.00000
    164       3.9472      0.00000
    165       4.1302      0.00000
    166       4.2146      0.00000
    167       4.2622      0.00000
    168       4.3304      0.00000
    169       5.0679      0.00000
    170       5.4351      0.00000
    171       5.5031      0.00000
    172       5.7133      0.00000
    173       5.8473      0.00000
    174       5.9916      0.00000
    175       6.0470      0.00000
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    177       6.3461      0.00000
    178       6.3973      0.00000
    179       6.4641      0.00000
    180       6.6039      0.00000
    181       7.0564      0.00000
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    183       7.2689      0.00000
    184       7.3415      0.00000
    185       7.6651      0.00000
    186       7.7638      0.00000
    187       7.8542      0.00000
    188       7.9517      0.00000
    189       8.0374      0.00000
    190       8.0696      0.00000
    191       8.1415      0.00000
    192       8.2213      0.00000
    193       8.3413      0.00000
    194       8.3698      0.00000
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    196       8.4796      0.00000
    197       8.6131      0.00000
    198       8.6654      0.00000
    199       8.8270      0.00000
    200       8.9433      0.00000
    201       9.0519      0.00000
    202       9.1147      0.00000
    203       9.1685      0.00000
    204       9.2756      0.00000
    205       9.3042      0.00000
    206       9.4126      0.00000
    207       9.5112      0.00000
    208       9.5723      0.00000
    209       9.6620      0.00000
    210       9.7474      0.00000
    211       9.8148      0.00000
    212       9.8996      0.00000
    213       9.9870      0.00000
    214      10.0336      0.00000
    215      10.1088      0.00000
    216      10.1525      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9525      2.00000
      5     -21.8782      2.00000
      6     -21.8760      2.00000
      7     -21.8428      2.00000
      8     -21.8355      2.00000
      9     -21.8123      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7759      2.00000
     13     -20.0353      2.00000
     14     -20.0330      2.00000
     15     -20.0322      2.00000
     16     -20.0314      2.00000
     17     -19.7781      2.00000
     18     -19.7493      2.00000
     19     -19.6999      2.00000
     20     -19.6827      2.00000
     21     -19.6025      2.00000
     22     -19.6015      2.00000
     23     -19.5471      2.00000
     24     -19.5450      2.00000
     25     -19.5061      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4639      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4639      2.00000
     32     -14.4633      2.00000
     33      -9.8386      2.00000
     34      -9.8061      2.00000
     35      -9.7557      2.00000
     36      -9.7187      2.00000
     37      -9.6402      2.00000
     38      -9.6295      2.00000
     39      -9.5864      2.00000
     40      -9.5613      2.00000
     41      -9.3866      2.00000
     42      -9.2994      2.00000
     43      -9.2673      2.00000
     44      -9.2229      2.00000
     45      -8.7189      2.00000
     46      -8.7066      2.00000
     47      -8.5866      2.00000
     48      -8.5768      2.00000
     49      -8.4119      2.00000
     50      -8.3612      2.00000
     51      -8.3031      2.00000
     52      -8.2769      2.00000
     53      -8.2114      2.00000
     54      -8.1350      2.00000
     55      -8.1142      2.00000
     56      -7.9871      2.00000
     57      -7.5387      2.00000
     58      -7.5193      2.00000
     59      -7.4940      2.00000
     60      -7.4697      2.00000
     61      -7.3994      2.00000
     62      -7.3776      2.00000
     63      -7.3636      2.00000
     64      -7.3461      2.00000
     65      -7.0978      2.00000
     66      -7.0910      2.00000
     67      -7.0768      2.00000
     68      -7.0475      2.00000
     69      -6.7524      2.00000
     70      -6.6883      2.00000
     71      -6.6778      2.00000
     72      -6.6447      2.00000
     73      -6.5744      2.00000
     74      -6.5546      2.00000
     75      -6.4769      2.00000
     76      -6.4296      2.00000
     77      -6.3224      2.00000
     78      -6.3095      2.00000
     79      -6.2452      2.00000
     80      -6.2021      2.00000
     81      -5.9885      2.00000
     82      -5.9265      2.00000
     83      -5.8112      2.00000
     84      -5.7786      2.00000
     85      -5.6411      2.00000
     86      -5.6086      2.00000
     87      -5.5738      2.00000
     88      -5.5397      2.00000
     89      -5.5034      2.00000
     90      -5.4850      2.00000
     91      -5.4172      2.00000
     92      -5.3656      2.00000
     93      -5.2238      2.00000
     94      -5.1643      2.00000
     95      -5.1189      2.00000
     96      -5.1048      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7762      2.00000
    100      -4.7385      2.00000
    101      -4.6969      2.00000
    102      -4.6694      2.00000
    103      -4.6254      2.00000
    104      -4.6131      2.00000
    105      -4.5836      2.00000
    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4262      2.00000
    109      -4.2660      2.00000
    110      -4.2483      2.00000
    111      -4.2408      2.00000
    112      -4.2166      2.00000
    113      -4.1151      2.00000
    114      -4.0409      2.00000
    115      -4.0114      2.00000
    116      -3.8820      2.00000
    117      -3.3344      2.00000
    118      -3.1311      2.00000
    119      -2.9352      2.00000
    120      -2.8809      2.00000
    121      -2.8042      2.00000
    122      -2.7641      2.00000
    123      -2.6224      2.00000
    124      -2.5359      2.00000
    125      -2.4786      2.00000
    126      -2.4228      2.00000
    127      -2.3660      2.00000
    128      -2.3338      2.00000
    129      -2.2976      2.00000
    130      -2.2731      2.00000
    131      -2.2432      2.00000
    132      -2.2120      2.00000
    133      -2.1746      2.00000
    134      -2.1134      2.00000
    135      -2.0783      2.00000
    136      -2.0489      2.00000
    137      -2.0133      2.00000
    138      -1.9916      2.00000
    139      -1.9610      2.00000
    140      -1.9286      2.00000
    141      -1.8613      2.00000
    142      -1.8010      2.00000
    143      -1.7554      2.00000
    144      -1.7399      2.00000
    145      -1.4831      2.00000
    146      -1.4483      2.00000
    147      -1.3479      2.00000
    148      -1.2883      2.00000
    149      -1.2341      2.00000
    150      -1.1692      2.00000
    151      -1.1342      2.00000
    152      -1.1052      2.00000
    153      -0.9558      2.00080
    154      -0.8919      2.01199
    155      -0.8305      2.05775
    156      -0.7745      2.02690
    157       3.5953      0.00000
    158       3.6406      0.00000
    159       3.7016      0.00000
    160       3.7618      0.00000
    161       3.8254      0.00000
    162       3.8755      0.00000
    163       3.9047      0.00000
    164       3.9472      0.00000
    165       4.1301      0.00000
    166       4.2147      0.00000
    167       4.2619      0.00000
    168       4.3305      0.00000
    169       5.0677      0.00000
    170       5.4354      0.00000
    171       5.5034      0.00000
    172       5.7127      0.00000
    173       5.8479      0.00000
    174       5.9913      0.00000
    175       6.0468      0.00000
    176       6.1661      0.00000
    177       6.3465      0.00000
    178       6.3980      0.00000
    179       6.4618      0.00000
    180       6.6059      0.00000
    181       7.0578      0.00000
    182       7.1085      0.00000
    183       7.2691      0.00000
    184       7.3400      0.00000
    185       7.6653      0.00000
    186       7.7638      0.00000
    187       7.8535      0.00000
    188       7.9516      0.00000
    189       8.0379      0.00000
    190       8.0694      0.00000
    191       8.1415      0.00000
    192       8.2221      0.00000
    193       8.3421      0.00000
    194       8.3695      0.00000
    195       8.4295      0.00000
    196       8.4811      0.00000
    197       8.6131      0.00000
    198       8.6660      0.00000
    199       8.8273      0.00000
    200       8.9436      0.00000
    201       9.0515      0.00000
    202       9.1143      0.00000
    203       9.1681      0.00000
    204       9.2755      0.00000
    205       9.3044      0.00000
    206       9.4126      0.00000
    207       9.5113      0.00000
    208       9.5726      0.00000
    209       9.6623      0.00000
    210       9.7464      0.00000
    211       9.8148      0.00000
    212       9.8995      0.00000
    213       9.9867      0.00000
    214      10.0354      0.00000
    215      10.1091      0.00000
    216      10.1509      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.132
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.875   1.706   0.000   2.581
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.635   0.045   0.000   0.681
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.950 131.269  39.663 249.883

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.75: real time    3.76
    STRESS:  cpu time    7.53: real time    7.53
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.96278 -2964.94883 -3818.82056     0.04524     0.05093    -0.05129
  Hartree  3196.48875  3661.03730  3275.38239     0.06506     0.02766    -0.05040
  E(xc)   -1437.42048 -1435.02272 -1436.89809     0.00005     0.00007     0.00001
  Local   -3194.96281 -4500.04759 -3310.09482    -0.11974    -0.07305     0.10703
  n-local  -948.39853  -979.47383  -965.30340     0.00194     0.00005     0.00232
  augment   313.69278   319.29927   317.86464    -0.00069    -0.00005    -0.00036
  Kinetic  5261.26769  5254.42254  5293.47780    -0.00470    -0.00168    -0.01205
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89835     0.45987     0.80170    -0.01283     0.00394    -0.00474
  in kB       1.88356     0.96420     1.68091    -0.02689     0.00826    -0.00994
  external pressure =        1.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.404E-04 0.800E-04 -.164E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.586E-04 -.701E-04 -.370E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.161E-03 0.421E-04 0.269E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.202E-03 0.979E-04 0.213E-04
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   -.553E-03 0.188E-03 0.218E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.728E-04 -.130E-03 -.137E-03
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.293E-03 0.507E-03 0.410E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.599E-04 -.250E-03 -.219E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.667E-04 -.167E-03 0.249E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.416E-03 0.542E-03 -.188E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.163E-04 -.594E-04 0.105E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.486E-03 0.231E-03 -.329E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.158E-03 0.905E-04 -.418E-04
   0.641E+02 0.752E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.307E-03 0.146E-03 -.218E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.573E-05 -.670E-04 0.356E-03
   0.641E+02 -.752E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.942E-04 0.201E-03 -.129E-04
   -.820E+02 -.160E+03 -.474E+01   0.913E+02 0.183E+03 -.288E+02   -.931E+01 -.228E+02 0.335E+02   0.822E-03 -.276E-03 -.167E-02
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.892E-05 -.115E-03 -.311E-03
   -.820E+02 0.160E+03 -.484E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.383E-03 -.241E-03 -.756E-04
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.252E-04 0.132E-03 -.225E-03
   0.999E+01 -.161E+03 0.404E+01   -.198E+02 0.185E+03 0.298E+02   0.983E+01 -.245E+02 -.338E+02   -.157E-03 0.151E-05 0.201E-02
   -.996E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.984E+01 0.245E+02 -.339E+02   0.155E-03 -.212E-03 0.380E-03
   0.995E+01 0.161E+03 0.414E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   -.336E-03 -.296E-03 0.830E-04
   -.995E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   -.108E-04 0.142E-03 0.220E-03
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.494E+01 0.395E+01   -.270E-03 0.175E-03 0.429E-04
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.216E-03 -.179E-03 -.318E-04
   -.587E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.443E-04 0.565E-04 0.363E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.681E-04 0.407E-04 0.479E-04
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   -.629E-04 0.441E-04 -.128E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.607E-04 0.163E-03 -.353E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.920E-04 -.125E-03 0.409E-04
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.248E-03 0.121E-03 -.131E-03
   -.270E+02 0.110E+03 -.469E+01   0.273E+02 -.117E+03 0.455E+01   -.292E+00 0.784E+01 0.152E+00   0.157E-02 -.334E-02 0.105E-04
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.290E+00 -.777E+01 0.151E+00   0.470E-04 -.177E-03 0.320E-04
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.289E+00 -.777E+01 0.151E+00   -.260E-03 0.162E-04 0.583E-05
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   -.161E-04 0.148E-07 -.212E-04
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.588E-05 0.209E-04 -.194E-04
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.316E+01 -.372E+01 0.292E+01   0.690E-04 -.150E-04 0.258E-04
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.861E-05 0.213E-04 0.674E-04
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.447E-04 -.308E-04 -.183E-04
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.506E-04 -.300E-04 -.307E-04
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.217E-04 0.345E-04 -.476E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.743E-04 -.132E-04 -.144E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.215E-04 0.111E-04 -.414E-06
   -.717E+01 0.553E+02 -.756E+00   0.750E+01 -.613E+02 0.651E+00   -.320E+00 0.581E+01 0.980E-01   0.371E-03 -.670E-04 0.151E-04
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   0.118E-04 0.113E-04 -.944E-05
   -.709E+01 -.548E+02 -.744E+00   0.740E+01 0.604E+02 0.646E+00   -.312E+00 -.569E+01 0.946E-01   -.770E-04 0.826E-04 -.474E-05
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   -.671E-05 -.312E-04 -.744E-05
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.960E-04 -.710E-04 0.254E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.538E-05 0.363E-06 -.261E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.337E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.793E-04 0.294E-03 0.166E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.449E-05 0.410E-04 -.137E-04
   0.360E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.894E-04 -.630E-05 0.240E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.176E-04 0.196E-04 -.499E-04
   0.360E+01 -.244E+02 0.305E+02   -.288E+01 0.290E+02 -.352E+02   -.728E+00 -.464E+01 0.479E+01   0.922E-04 0.332E-04 0.195E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.880E-05 -.121E-04 -.240E-04
   -.389E+02 0.803E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.132E-03 -.210E-04 -.303E-05
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.435E-05 0.292E-05 0.141E-04
   -.389E+02 -.808E+00 -.191E+02   0.436E+02 0.180E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.465E-04 0.581E-04 -.214E-04
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.315E-04 0.779E-05 0.212E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.311E-04 -.103E-03 -.398E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.103E-04 -.155E-04 0.289E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.436E-05 0.111E-03 0.569E-05
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.166E-04 0.519E-04 0.298E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.720E-04 0.290E-04 -.699E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.265E-04 0.838E-05 0.300E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.577E-04 0.144E-04 0.102E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.203E-04 -.117E-04 0.191E-04
   -.511E+02 0.354E+00 0.463E+02   0.560E+02 0.107E+00 -.493E+02   -.495E+01 -.466E+00 0.294E+01   -.585E-03 -.174E-03 0.109E-03
   0.511E+02 -.346E+00 0.463E+02   -.561E+02 -.114E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.575E-04 0.142E-04 -.791E-04
   -.511E+02 -.394E+00 0.463E+02   0.560E+02 -.683E-01 -.493E+02   -.495E+01 0.468E+00 0.294E+01   0.207E-03 0.675E-04 -.464E-04
   0.511E+02 0.345E+00 0.463E+02   -.561E+02 0.115E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.473E-04 0.610E-04 -.272E-04
   0.140E+03 0.201E+02 0.404E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.465E-03 -.242E-03 -.149E-03
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.833E-04 -.229E-04 0.339E-04
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.467E-03 -.142E-04 -.954E-04
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.983E-04 0.591E-04 0.242E-04
   -.310E+02 0.559E+01 -.108E+01   0.304E+02 -.573E+01 0.959E+00   0.640E+00 0.142E+00 0.114E+00   0.587E-03 -.132E-03 0.218E-03
   0.310E+02 -.552E+01 -.114E+01   -.304E+02 0.566E+01 0.102E+01   -.643E+00 -.147E+00 0.118E+00   0.303E-03 0.280E-04 -.233E-03
   -.310E+02 -.556E+01 -.111E+01   0.304E+02 0.570E+01 0.992E+00   0.642E+00 -.144E+00 0.116E+00   -.403E-03 0.286E-03 0.328E-03
   0.310E+02 0.554E+01 -.111E+01   -.304E+02 -.569E+01 0.988E+00   -.641E+00 0.145E+00 0.115E+00   -.167E-03 0.749E-04 -.341E-03
 -----------------------------------------------------------------------------------------------
   0.164E-01 -.198E+00 -.869E+02   -.203E-12 -.380E-12 0.315E-13   -.159E-01 0.201E+00 0.868E+02   0.934E-03 -.225E-02 -.767E-04


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.007990      0.000828      0.002897
      5.85174      4.41008      7.77832         0.008481     -0.000786      0.003092
      7.23227      0.58482      2.05292        -0.008388     -0.000161      0.002475
      1.49040      7.06570      7.77832         0.008277      0.000780      0.002259
      1.17849      1.78907      2.03720        -0.001671      0.006797      0.002010
      7.54419      5.86146      7.76259         0.002006     -0.006437      0.002779
      5.53982      2.03619      2.03720        -0.002094     -0.006052      0.003793
      3.18285      5.61433      7.76259         0.001925      0.006420      0.001942
      3.88750      5.58035      0.47905        -0.001988      0.001264     -0.001571
      4.83517      2.07017      6.20445         0.001279     -0.000310     -0.002291
      8.24884      5.89543      0.47905        -0.001188     -0.001265     -0.000844
      0.47384      1.75509      6.20445         0.001790      0.001350     -0.001802
      2.19921      7.04183      0.44383         0.002948     -0.000314     -0.000962
      6.52346      0.60869      6.16923        -0.002990      0.000429     -0.000487
      6.56055      4.43396      0.44383         0.003120      0.000366     -0.000492
      2.16213      3.21657      6.16923        -0.003112     -0.000277     -0.001639
      4.95944      4.93485      3.06032         0.003079      0.006727     -0.012632
      3.76324      2.71567      8.78572        -0.002018      0.004546     -0.006347
      0.59810      6.54093      3.06032         0.001991      0.004409     -0.005882
      8.12457      1.10959      8.78572        -0.001934     -0.004504     -0.005998
      4.40000      4.87738      5.22096        -0.003045      0.003294      0.009807
      4.32268      2.77314     10.94636        -0.000034      0.006359      0.002338
      0.03866      6.59841      5.22096        -0.000076      0.006244      0.002923
      8.68401      1.05212     10.94636         0.000133     -0.006266      0.001632
      2.37244      2.12406      1.73943         0.014014     -0.017089     -0.014024
      6.35023      5.52646      7.46483        -0.014728      0.016403     -0.013879
      6.73378      1.70120      1.73943         0.014497      0.016223     -0.013643
      1.98889      5.94933      7.46483        -0.014387     -0.016388     -0.014097
      2.81168      6.04831      0.95156        -0.005209     -0.007269      0.013229
      5.91099      1.60222      6.67695         0.005416      0.007516      0.012814
      7.17302      5.42748      0.95156        -0.005526      0.007128      0.013118
      1.54966      2.22304      6.67695         0.005300     -0.007653      0.013327
      4.70718      4.30298      4.13649        -0.008181      0.222783      0.008889
      4.01549      3.34754      9.86189         0.000807     -0.014506      0.005317
      0.34584      7.17281      4.13649        -0.000846     -0.014643      0.005275
      8.37683      0.47772      9.86189         0.000775      0.014508      0.005197
      2.98832      1.39735      1.17067        -0.001021      0.002225      0.000992
      5.73435      6.25318      6.89606         0.000959     -0.002248      0.001067
      7.34966      2.42791      1.17067        -0.000987     -0.002201      0.001024
      1.37301      5.22261      6.89606         0.000968      0.002205      0.001046
      2.37727      5.57205      1.85315         0.000257      0.001165     -0.000569
      6.34540      2.07847      7.57855        -0.000329     -0.001217     -0.000478
      6.73861      5.90374      1.85315         0.000202     -0.001185     -0.000526
      1.98406      1.74679      7.57855        -0.000302      0.001152     -0.000558
      4.76269      3.20339      4.11436         0.010163     -0.230055     -0.004766
      3.95998      4.45464      9.83976         0.000178     -0.000986     -0.001248
      0.40136      0.62937      4.11436        -0.000214     -0.000977     -0.001231
      8.32132      7.02115      9.83976         0.000165      0.000959     -0.001252
      0.71609      4.85159      3.46300        -0.000771      0.002606      0.001323
      8.00658      2.79893      9.18840         0.000736     -0.002414      0.001384
      5.07743      6.62420      3.46300        -0.001001     -0.003358      0.001093
      3.64524      1.02633      9.18840         0.000728      0.002398      0.001386
      0.74117      3.15247      3.13074        -0.002852      0.007475      0.007726
      7.98150      4.49805      8.85614         0.002804     -0.007555      0.007826
      5.10251      0.67279      3.13074        -0.002910     -0.007540      0.008144
      3.62016      6.97773      8.85614         0.002786      0.007531      0.007781
      1.38574      3.72703      4.60455        -0.002877      0.002675     -0.006730
      7.33694      3.92350     10.32994         0.002678     -0.002670     -0.006911
      5.74708      0.09823      4.60455        -0.002930     -0.002656     -0.007105
      2.97560      7.55229     10.32994         0.002698      0.002666     -0.006949
      7.95018      4.68042      4.99747         0.003662     -0.003698     -0.001563
      0.77249      2.97011     10.72287        -0.003659      0.003841     -0.001604
      3.58884      6.79537      4.99747         0.003813      0.003477     -0.001569
      5.13383      0.85515     10.72287        -0.003634     -0.003873     -0.001614
      8.13240      3.03149      5.17369        -0.000540      0.006654     -0.003781
      0.59027      4.61903     10.89909         0.000611     -0.006771     -0.003859
      3.77106      0.79377      5.17369        -0.000558     -0.006795     -0.003976
      4.95161      6.85675     10.89909         0.000611      0.006774     -0.003870
      0.63090      3.88174      3.88237         0.009054     -0.005388     -0.001582
      8.09177      3.76879      9.60776        -0.009221      0.005298     -0.001389
      4.99224      7.59405      3.88237         0.009145      0.006109     -0.001502
      3.73043      0.05648      9.60776        -0.009334     -0.005326     -0.001211
      8.04581      3.79255      4.47702        -0.010828     -0.004224      0.003365
      0.67686      3.85797     10.20242         0.010510      0.004119      0.003577
      3.68447      0.03271      4.47702        -0.010301      0.004442      0.003760
      5.03820      7.61781     10.20242         0.010640     -0.004139      0.003160
      4.72373      3.82033      1.26521         0.001098      0.001431     -0.002191
      3.99894      3.83020      6.99060        -0.000408     -0.000081     -0.001713
      0.36239      0.00493      1.26521         0.000483     -0.000844     -0.001771
      8.36028      7.64559      6.99060        -0.000705      0.000546     -0.001658
 -----------------------------------------------------------------------------------
    total drift:                                0.001349      0.000696     -0.157058


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62106860 eV

  energy  without entropy=     -482.63829984  energy(sigma->0) =     -482.62681234

 d Force =-0.7863324E-03[-0.165E-02, 0.765E-04]  d Energy =-0.7835944E-03-0.274E-05
 d Force =-0.4025834E+00[-0.404E+00,-0.402E+00]  d Ewald  =-0.4025901E+00 0.662E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  41/ 66
  Displacement:        1/  2
  Total:              81/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   40.57: real time   40.67


----------------------------------------- Iteration   83(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.44: real time    5.45
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.53: real time    5.54

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.3306298E-03  (-0.5309595E-02)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5866445 magnetization 

 Broyden mixing:
  rms(total) = 0.14364E-01    rms(broyden)= 0.14354E-01
  rms(prec ) = 0.16704E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.55619037
  -Hartree energ DENC   =    -10132.37492095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33162466
  PAW double counting   =     28144.34607576   -28905.48897590
  entropy T*S    EENTRO =         0.01726424
  eigenvalues    EBANDS =     -2544.28547537
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62139946 eV

  energy without entropy =     -482.63866369  energy(sigma->0) =     -482.62715420


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   83(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.43: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.51: real time    5.52

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.2502109E-03  (-0.1125219E-03)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5859543 magnetization 

 Broyden mixing:
  rms(total) = 0.77669E-02    rms(broyden)= 0.77650E-02
  rms(prec ) = 0.87839E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6638
  1.6638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.55619037
  -Hartree energ DENC   =    -10132.28573944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32532962
  PAW double counting   =     28142.08714865   -28903.23013219
  entropy T*S    EENTRO =         0.01725720
  eigenvalues    EBANDS =     -2544.36802118
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62114924 eV

  energy without entropy =     -482.63840644  energy(sigma->0) =     -482.62690164


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   83(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.79: real time    5.79
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.87: real time    5.88

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.7104910E-04  (-0.1941875E-04)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5862700 magnetization 

 Broyden mixing:
  rms(total) = 0.23293E-02    rms(broyden)= 0.23286E-02
  rms(prec ) = 0.25777E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5014
  0.9353  2.0675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.55619037
  -Hartree energ DENC   =    -10132.15504447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31675430
  PAW double counting   =     28140.62694790   -28901.76468816
  entropy T*S    EENTRO =         0.01723896
  eigenvalues    EBANDS =     -2544.49529483
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62107820 eV

  energy without entropy =     -482.63831716  energy(sigma->0) =     -482.62682452


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   83(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.29: real time    5.30
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.37: real time    5.38

 eigenvalue-minimisations  :  4488
 total energy-change (2. order) :-0.1100320E-06  (-0.4017877E-05)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5863367 magnetization 

 Broyden mixing:
  rms(total) = 0.11601E-02    rms(broyden)= 0.11599E-02
  rms(prec ) = 0.12864E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6513
  2.4078  1.2730  1.2730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.55619037
  -Hartree energ DENC   =    -10132.13779316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31562571
  PAW double counting   =     28140.01922438   -28901.15551205
  entropy T*S    EENTRO =         0.01724410
  eigenvalues    EBANDS =     -2544.51287540
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62107831 eV

  energy without entropy =     -482.63832241  energy(sigma->0) =     -482.62682634


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   83(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.86: real time    5.86
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.90: real time    5.91

 eigenvalue-minimisations  :  4848
 total energy-change (2. order) : 0.9257174E-06  (-0.7333087E-06)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5863367 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.55619037
  -Hartree energ DENC   =    -10132.14776962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31624259
  PAW double counting   =     28139.50236281   -28900.64067216
  entropy T*S    EENTRO =         0.01725200
  eigenvalues    EBANDS =     -2544.50150111
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62107738 eV

  energy without entropy =     -482.63832938  energy(sigma->0) =     -482.62682805


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8689
   2-  1s   -505.8695
   3-  1s   -505.8694
   4-  1s   -505.8695
   5-  1s   -506.0268
   6-  1s   -506.0272
   7-  1s   -506.0273
   8-  1s   -506.0272
   9-  1s   -506.0323
  10-  1s   -506.0325
  11-  1s   -506.0324
  12-  1s   -506.0319
  13-  1s   -506.1472
  14-  1s   -506.1472
  15-  1s   -506.1473
  16-  1s   -506.1468
  17-  1s   -505.9744
  18-  1s   -505.9743
  19-  1s   -505.9740
  20-  1s   -505.9740
  21-  1s   -505.9167
  22-  1s   -505.9167
  23-  1s   -505.9163
  24-  1s   -505.9163
  25-  1s   -267.2568
  26-  1s   -267.2574
  27-  1s   -267.2571
  28-  1s   -267.2574
  29-  1s   -267.3742
  30-  1s   -267.3740
  31-  1s   -267.3743
  32-  1s   -267.3739
  33-  1s   -267.2915
  34-  1s   -267.2750
  35-  1s   -267.2749
  36-  1s   -267.2750
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3138
  70-  1s   -378.3144
  71-  1s   -378.3156
  72-  1s   -378.3144
  73-  1s   -376.6133
  74-  1s   -376.6139
  75-  1s   -376.6148
  76-  1s   -376.6139
  77-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5718  3p    -77.7692
     
  78-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5719  3p    -77.7693
     
  79-  1s  -9518.5433  2s  -1151.9874  2p   -997.6377  3s   -123.5717  3p    -77.7691
     
  80-  1s  -9518.5432  2s  -1151.9873  2p   -997.6375  3s   -123.5716  3p    -77.7690
     

 E-fermi :  -0.6834     XC(G=0):  -8.6687     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0696      2.00000
      2     -22.0260      2.00000
      3     -21.9418      2.00000
      4     -21.9399      2.00000
      5     -21.8684      2.00000
      6     -21.8676      2.00000
      7     -21.8350      2.00000
      8     -21.8229      2.00000
      9     -21.8085      2.00000
     10     -21.7900      2.00000
     11     -21.7843      2.00000
     12     -21.7672      2.00000
     13     -20.0417      2.00000
     14     -20.0345      2.00000
     15     -20.0317      2.00000
     16     -20.0311      2.00000
     17     -19.8458      2.00000
     18     -19.7952      2.00000
     19     -19.6586      2.00000
     20     -19.6542      2.00000
     21     -19.5994      2.00000
     22     -19.5811      2.00000
     23     -19.5563      2.00000
     24     -19.5426      2.00000
     25     -19.5184      2.00000
     26     -19.4685      2.00000
     27     -19.4673      2.00000
     28     -19.4650      2.00000
     29     -14.4694      2.00000
     30     -14.4683      2.00000
     31     -14.4617      2.00000
     32     -14.4609      2.00000
     33      -9.9345      2.00000
     34      -9.8817      2.00000
     35      -9.8633      2.00000
     36      -9.8030      2.00000
     37      -9.7397      2.00000
     38      -9.6672      2.00000
     39      -9.5962      2.00000
     40      -9.5892      2.00000
     41      -9.2693      2.00000
     42      -9.1519      2.00000
     43      -9.1297      2.00000
     44      -9.0365      2.00000
     45      -8.5977      2.00000
     46      -8.5946      2.00000
     47      -8.5899      2.00000
     48      -8.5693      2.00000
     49      -8.5222      2.00000
     50      -8.5209      2.00000
     51      -8.2618      2.00000
     52      -8.2450      2.00000
     53      -8.2315      2.00000
     54      -8.2246      2.00000
     55      -7.8125      2.00000
     56      -7.6447      2.00000
     57      -7.6281      2.00000
     58      -7.6091      2.00000
     59      -7.5360      2.00000
     60      -7.4426      2.00000
     61      -7.4289      2.00000
     62      -7.4195      2.00000
     63      -7.3499      2.00000
     64      -7.3335      2.00000
     65      -7.1526      2.00000
     66      -7.1367      2.00000
     67      -7.1293      2.00000
     68      -7.0486      2.00000
     69      -6.8059      2.00000
     70      -6.7700      2.00000
     71      -6.7394      2.00000
     72      -6.7287      2.00000
     73      -6.6526      2.00000
     74      -6.5494      2.00000
     75      -6.4859      2.00000
     76      -6.3976      2.00000
     77      -6.2658      2.00000
     78      -6.2066      2.00000
     79      -6.1104      2.00000
     80      -6.0831      2.00000
     81      -6.0536      2.00000
     82      -5.9078      2.00000
     83      -5.7574      2.00000
     84      -5.7154      2.00000
     85      -5.6811      2.00000
     86      -5.5976      2.00000
     87      -5.5753      2.00000
     88      -5.5553      2.00000
     89      -5.4952      2.00000
     90      -5.4482      2.00000
     91      -5.4177      2.00000
     92      -5.4023      2.00000
     93      -5.3016      2.00000
     94      -5.2338      2.00000
     95      -5.1430      2.00000
     96      -5.0657      2.00000
     97      -4.9867      2.00000
     98      -4.9594      2.00000
     99      -4.8246      2.00000
    100      -4.7699      2.00000
    101      -4.7546      2.00000
    102      -4.6333      2.00000
    103      -4.5852      2.00000
    104      -4.5692      2.00000
    105      -4.5183      2.00000
    106      -4.4821      2.00000
    107      -4.4394      2.00000
    108      -4.4193      2.00000
    109      -4.2607      2.00000
    110      -4.2433      2.00000
    111      -4.2037      2.00000
    112      -4.1354      2.00000
    113      -4.0993      2.00000
    114      -3.8957      2.00000
    115      -3.7725      2.00000
    116      -3.7674      2.00000
    117      -3.7467      2.00000
    118      -3.3497      2.00000
    119      -2.9821      2.00000
    120      -2.8444      2.00000
    121      -2.8106      2.00000
    122      -2.7217      2.00000
    123      -2.6727      2.00000
    124      -2.6625      2.00000
    125      -2.5899      2.00000
    126      -2.5054      2.00000
    127      -2.4768      2.00000
    128      -2.4441      2.00000
    129      -2.3612      2.00000
    130      -2.3130      2.00000
    131      -2.2926      2.00000
    132      -2.2894      2.00000
    133      -2.2026      2.00000
    134      -2.1682      2.00000
    135      -2.1078      2.00000
    136      -2.0873      2.00000
    137      -2.0759      2.00000
    138      -2.0556      2.00000
    139      -1.8706      2.00000
    140      -1.8644      2.00000
    141      -1.8264      2.00000
    142      -1.6534      2.00000
    143      -1.6409      2.00000
    144      -1.6289      2.00000
    145      -1.3525      2.00000
    146      -1.3060      2.00000
    147      -1.3053      2.00000
    148      -1.2420      2.00000
    149      -1.2412      2.00000
    150      -1.2142      2.00000
    151      -1.1646      2.00000
    152      -1.0574      2.00000
    153      -1.0274      2.00001
    154      -0.8157      2.06832
    155      -0.7470      1.87107
    156      -0.6973      1.23180
    157       3.5926      0.00000
    158       3.6316      0.00000
    159       3.6919      0.00000
    160       3.7630      0.00000
    161       3.7825      0.00000
    162       3.8894      0.00000
    163       4.0244      0.00000
    164       4.0732      0.00000
    165       4.1133      0.00000
    166       4.1263      0.00000
    167       4.2119      0.00000
    168       4.3920      0.00000
    169       4.6196      0.00000
    170       5.1043      0.00000
    171       5.7015      0.00000
    172       5.8614      0.00000
    173       6.0744      0.00000
    174       6.1390      0.00000
    175       6.3188      0.00000
    176       6.3984      0.00000
    177       6.5768      0.00000
    178       6.5966      0.00000
    179       6.7143      0.00000
    180       6.7642      0.00000
    181       6.8675      0.00000
    182       7.1116      0.00000
    183       7.1287      0.00000
    184       7.4114      0.00000
    185       7.4692      0.00000
    186       7.6072      0.00000
    187       7.7292      0.00000
    188       7.7422      0.00000
    189       7.8675      0.00000
    190       7.9210      0.00000
    191       8.0115      0.00000
    192       8.2281      0.00000
    193       8.2318      0.00000
    194       8.2650      0.00000
    195       8.3172      0.00000
    196       8.4363      0.00000
    197       8.5587      0.00000
    198       8.7078      0.00000
    199       8.7354      0.00000
    200       8.7647      0.00000
    201       8.9240      0.00000
    202       9.0863      0.00000
    203       9.2588      0.00000
    204       9.2745      0.00000
    205       9.2788      0.00000
    206       9.3792      0.00000
    207       9.4429      0.00000
    208       9.5954      0.00000
    209       9.7442      0.00000
    210       9.7465      0.00000
    211       9.7593      0.00000
    212       9.9042      0.00000
    213       9.9969      0.00000
    214      10.1723      0.00000
    215      10.1764      0.00000
    216      10.1920      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0049      2.00000
      3     -21.9830      2.00000
      4     -21.9605      2.00000
      5     -21.8561      2.00000
      6     -21.8537      2.00000
      7     -21.8360      2.00000
      8     -21.8294      2.00000
      9     -21.8069      2.00000
     10     -21.7997      2.00000
     11     -21.7815      2.00000
     12     -21.7715      2.00000
     13     -20.0388      2.00000
     14     -20.0342      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8038      2.00000
     18     -19.7603      2.00000
     19     -19.7130      2.00000
     20     -19.6910      2.00000
     21     -19.5784      2.00000
     22     -19.5607      2.00000
     23     -19.5502      2.00000
     24     -19.5420      2.00000
     25     -19.5153      2.00000
     26     -19.4889      2.00000
     27     -19.4732      2.00000
     28     -19.4719      2.00000
     29     -14.4674      2.00000
     30     -14.4663      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9185      2.00000
     34      -9.8891      2.00000
     35      -9.8375      2.00000
     36      -9.8079      2.00000
     37      -9.7180      2.00000
     38      -9.6535      2.00000
     39      -9.6414      2.00000
     40      -9.6153      2.00000
     41      -9.2386      2.00000
     42      -9.1811      2.00000
     43      -9.0562      2.00000
     44      -9.0223      2.00000
     45      -8.6103      2.00000
     46      -8.6011      2.00000
     47      -8.5871      2.00000
     48      -8.5770      2.00000
     49      -8.4762      2.00000
     50      -8.4171      2.00000
     51      -8.2999      2.00000
     52      -8.2589      2.00000
     53      -8.2433      2.00000
     54      -8.1901      2.00000
     55      -8.1095      2.00000
     56      -7.9645      2.00000
     57      -7.5913      2.00000
     58      -7.5268      2.00000
     59      -7.4506      2.00000
     60      -7.4182      2.00000
     61      -7.4173      2.00000
     62      -7.3897      2.00000
     63      -7.3842      2.00000
     64      -7.3526      2.00000
     65      -7.1426      2.00000
     66      -7.1297      2.00000
     67      -7.0798      2.00000
     68      -7.0573      2.00000
     69      -6.7839      2.00000
     70      -6.7304      2.00000
     71      -6.6841      2.00000
     72      -6.6362      2.00000
     73      -6.5886      2.00000
     74      -6.5629      2.00000
     75      -6.4221      2.00000
     76      -6.3954      2.00000
     77      -6.3058      2.00000
     78      -6.2466      2.00000
     79      -6.2126      2.00000
     80      -6.1388      2.00000
     81      -5.9826      2.00000
     82      -5.8487      2.00000
     83      -5.8424      2.00000
     84      -5.7268      2.00000
     85      -5.6900      2.00000
     86      -5.6156      2.00000
     87      -5.5824      2.00000
     88      -5.5565      2.00000
     89      -5.5080      2.00000
     90      -5.4912      2.00000
     91      -5.4288      2.00000
     92      -5.4172      2.00000
     93      -5.1949      2.00000
     94      -5.1611      2.00000
     95      -5.1483      2.00000
     96      -5.0745      2.00000
     97      -4.8651      2.00000
     98      -4.8112      2.00000
     99      -4.7858      2.00000
    100      -4.6898      2.00000
    101      -4.6795      2.00000
    102      -4.6266      2.00000
    103      -4.6241      2.00000
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    107      -4.4950      2.00000
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    109      -4.2508      2.00000
    110      -4.2290      2.00000
    111      -4.1595      2.00000
    112      -4.1437      2.00000
    113      -4.1036      2.00000
    114      -4.0449      2.00000
    115      -4.0239      2.00000
    116      -3.9781      2.00000
    117      -3.6306      2.00000
    118      -3.2885      2.00000
    119      -3.2717      2.00000
    120      -3.1070      2.00000
    121      -2.6447      2.00000
    122      -2.6423      2.00000
    123      -2.5924      2.00000
    124      -2.5398      2.00000
    125      -2.4780      2.00000
    126      -2.4320      2.00000
    127      -2.3999      2.00000
    128      -2.3957      2.00000
    129      -2.3098      2.00000
    130      -2.2704      2.00000
    131      -2.2414      2.00000
    132      -2.2003      2.00000
    133      -2.1936      2.00000
    134      -2.1640      2.00000
    135      -2.1445      2.00000
    136      -2.1198      2.00000
    137      -2.0768      2.00000
    138      -2.0133      2.00000
    139      -1.9753      2.00000
    140      -1.8601      2.00000
    141      -1.8548      2.00000
    142      -1.7262      2.00000
    143      -1.6645      2.00000
    144      -1.6579      2.00000
    145      -1.3644      2.00000
    146      -1.2938      2.00000
    147      -1.2856      2.00000
    148      -1.2703      2.00000
    149      -1.1881      2.00000
    150      -1.1794      2.00000
    151      -1.0919      2.00000
    152      -1.0399      2.00001
    153      -0.9924      2.00011
    154      -0.9057      2.00730
    155      -0.8504      2.03974
    156      -0.8219      2.06462
    157       3.6026      0.00000
    158       3.6736      0.00000
    159       3.7485      0.00000
    160       3.8152      0.00000
    161       3.8481      0.00000
    162       3.8718      0.00000
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    167       4.2199      0.00000
    168       4.3338      0.00000
    169       4.8236      0.00000
    170       5.2870      0.00000
    171       5.2949      0.00000
    172       5.6498      0.00000
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    174       6.0918      0.00000
    175       6.2619      0.00000
    176       6.3021      0.00000
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    181       6.9295      0.00000
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    187       7.6262      0.00000
    188       7.8720      0.00000
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    194       8.4208      0.00000
    195       8.4646      0.00000
    196       8.5276      0.00000
    197       8.6281      0.00000
    198       8.7006      0.00000
    199       8.7913      0.00000
    200       8.9026      0.00000
    201       9.0015      0.00000
    202       9.1237      0.00000
    203       9.1604      0.00000
    204       9.2228      0.00000
    205       9.2466      0.00000
    206       9.2970      0.00000
    207       9.3232      0.00000
    208       9.5383      0.00000
    209       9.6525      0.00000
    210       9.7177      0.00000
    211       9.9607      0.00000
    212      10.0206      0.00000
    213      10.0671      0.00000
    214      10.0987      0.00000
    215      10.1425      0.00000
    216      10.1587      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0119      2.00000
      3     -21.9328      2.00000
      4     -21.9313      2.00000
      5     -21.9003      2.00000
      6     -21.8937      2.00000
      7     -21.8296      2.00000
      8     -21.8236      2.00000
      9     -21.8067      2.00000
     10     -21.7992      2.00000
     11     -21.7888      2.00000
     12     -21.7739      2.00000
     13     -20.0366      2.00000
     14     -20.0328      2.00000
     15     -20.0320      2.00000
     16     -20.0317      2.00000
     17     -19.8132      2.00000
     18     -19.7783      2.00000
     19     -19.6555      2.00000
     20     -19.6464      2.00000
     21     -19.6376      2.00000
     22     -19.6328      2.00000
     23     -19.5346      2.00000
     24     -19.5310      2.00000
     25     -19.4989      2.00000
     26     -19.4781      2.00000
     27     -19.4731      2.00000
     28     -19.4712      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4631      2.00000
     32     -14.4627      2.00000
     33      -9.8433      2.00000
     34      -9.7923      2.00000
     35      -9.7730      2.00000
     36      -9.7054      2.00000
     37      -9.6733      2.00000
     38      -9.6355      2.00000
     39      -9.5680      2.00000
     40      -9.5253      2.00000
     41      -9.4215      2.00000
     42      -9.2887      2.00000
     43      -9.2441      2.00000
     44      -9.2036      2.00000
     45      -8.7067      2.00000
     46      -8.6961      2.00000
     47      -8.5769      2.00000
     48      -8.5726      2.00000
     49      -8.4432      2.00000
     50      -8.4289      2.00000
     51      -8.2640      2.00000
     52      -8.2578      2.00000
     53      -8.2115      2.00000
     54      -8.1835      2.00000
     55      -8.0522      2.00000
     56      -7.9373      2.00000
     57      -7.5539      2.00000
     58      -7.5181      2.00000
     59      -7.4881      2.00000
     60      -7.4619      2.00000
     61      -7.4215      2.00000
     62      -7.3792      2.00000
     63      -7.3574      2.00000
     64      -7.3404      2.00000
     65      -7.1006      2.00000
     66      -7.0992      2.00000
     67      -7.0727      2.00000
     68      -7.0374      2.00000
     69      -6.7314      2.00000
     70      -6.6751      2.00000
     71      -6.6707      2.00000
     72      -6.6218      2.00000
     73      -6.5951      2.00000
     74      -6.5835      2.00000
     75      -6.4890      2.00000
     76      -6.4869      2.00000
     77      -6.3047      2.00000
     78      -6.3006      2.00000
     79      -6.2250      2.00000
     80      -6.2182      2.00000
     81      -6.0019      2.00000
     82      -5.9201      2.00000
     83      -5.7780      2.00000
     84      -5.7511      2.00000
     85      -5.6538      2.00000
     86      -5.5924      2.00000
     87      -5.5792      2.00000
     88      -5.5470      2.00000
     89      -5.5107      2.00000
     90      -5.4606      2.00000
     91      -5.4114      2.00000
     92      -5.3729      2.00000
     93      -5.2124      2.00000
     94      -5.1964      2.00000
     95      -5.0996      2.00000
     96      -5.0974      2.00000
     97      -4.8520      2.00000
     98      -4.8306      2.00000
     99      -4.7710      2.00000
    100      -4.7234      2.00000
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    113      -4.1598      2.00000
    114      -4.0605      2.00000
    115      -4.0585      2.00000
    116      -4.0021      2.00000
    117      -3.4909      2.00000
    118      -3.2126      2.00000
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    120      -2.9917      2.00000
    121      -2.6184      2.00000
    122      -2.6129      2.00000
    123      -2.5436      2.00000
    124      -2.5339      2.00000
    125      -2.4471      2.00000
    126      -2.4228      2.00000
    127      -2.4091      2.00000
    128      -2.3027      2.00000
    129      -2.3022      2.00000
    130      -2.2639      2.00000
    131      -2.2497      2.00000
    132      -2.1938      2.00000
    133      -2.1837      2.00000
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    135      -2.1171      2.00000
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    138      -2.0163      2.00000
    139      -1.9462      2.00000
    140      -1.9210      2.00000
    141      -1.8353      2.00000
    142      -1.8173      2.00000
    143      -1.7741      2.00000
    144      -1.7211      2.00000
    145      -1.4761      2.00000
    146      -1.4470      2.00000
    147      -1.2746      2.00000
    148      -1.2674      2.00000
    149      -1.1785      2.00000
    150      -1.1451      2.00000
    151      -1.0646      2.00000
    152      -1.0282      2.00001
    153      -1.0066      2.00005
    154      -0.8852      2.01506
    155      -0.8638      2.02855
    156      -0.8229      2.06394
    157       3.5484      0.00000
    158       3.5731      0.00000
    159       3.7215      0.00000
    160       3.7606      0.00000
    161       3.8023      0.00000
    162       3.8605      0.00000
    163       3.9235      0.00000
    164       3.9595      0.00000
    165       4.1967      0.00000
    166       4.2073      0.00000
    167       4.2899      0.00000
    168       4.3675      0.00000
    169       4.9105      0.00000
    170       5.3494      0.00000
    171       5.5829      0.00000
    172       5.7679      0.00000
    173       6.0284      0.00000
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    175       6.1568      0.00000
    176       6.3168      0.00000
    177       6.3362      0.00000
    178       6.4078      0.00000
    179       6.5729      0.00000
    180       6.7099      0.00000
    181       6.9458      0.00000
    182       6.9753      0.00000
    183       7.1219      0.00000
    184       7.1961      0.00000
    185       7.6621      0.00000
    186       7.6804      0.00000
    187       7.8108      0.00000
    188       7.9193      0.00000
    189       7.9322      0.00000
    190       8.0554      0.00000
    191       8.0902      0.00000
    192       8.1266      0.00000
    193       8.2223      0.00000
    194       8.2384      0.00000
    195       8.3936      0.00000
    196       8.5062      0.00000
    197       8.5408      0.00000
    198       8.6669      0.00000
    199       8.8124      0.00000
    200       8.8986      0.00000
    201       8.9011      0.00000
    202       9.0840      0.00000
    203       9.1804      0.00000
    204       9.2040      0.00000
    205       9.2529      0.00000
    206       9.4715      0.00000
    207       9.5538      0.00000
    208       9.6824      0.00000
    209       9.7504      0.00000
    210       9.8043      0.00000
    211       9.8828      0.00000
    212       9.9216      0.00000
    213       9.9906      0.00000
    214      10.0882      0.00000
    215      10.1240      0.00000
    216      10.2166      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9660      2.00000
      4     -21.9526      2.00000
      5     -21.8781      2.00000
      6     -21.8760      2.00000
      7     -21.8426      2.00000
      8     -21.8353      2.00000
      9     -21.8121      2.00000
     10     -21.8012      2.00000
     11     -21.7852      2.00000
     12     -21.7757      2.00000
     13     -20.0354      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0316      2.00000
     17     -19.7783      2.00000
     18     -19.7495      2.00000
     19     -19.7000      2.00000
     20     -19.6828      2.00000
     21     -19.6026      2.00000
     22     -19.6015      2.00000
     23     -19.5473      2.00000
     24     -19.5452      2.00000
     25     -19.5063      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4641      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4639      2.00000
     32     -14.4634      2.00000
     33      -9.8340      2.00000
     34      -9.8029      2.00000
     35      -9.7539      2.00000
     36      -9.7150      2.00000
     37      -9.6368      2.00000
     38      -9.6242      2.00000
     39      -9.5816      2.00000
     40      -9.5567      2.00000
     41      -9.3840      2.00000
     42      -9.2975      2.00000
     43      -9.2628      2.00000
     44      -9.2197      2.00000
     45      -8.7169      2.00000
     46      -8.7061      2.00000
     47      -8.5822      2.00000
     48      -8.5753      2.00000
     49      -8.4095      2.00000
     50      -8.3599      2.00000
     51      -8.3021      2.00000
     52      -8.2768      2.00000
     53      -8.2104      2.00000
     54      -8.1345      2.00000
     55      -8.1118      2.00000
     56      -7.9864      2.00000
     57      -7.5384      2.00000
     58      -7.5193      2.00000
     59      -7.4918      2.00000
     60      -7.4693      2.00000
     61      -7.3977      2.00000
     62      -7.3754      2.00000
     63      -7.3603      2.00000
     64      -7.3444      2.00000
     65      -7.0967      2.00000
     66      -7.0902      2.00000
     67      -7.0758      2.00000
     68      -7.0472      2.00000
     69      -6.7524      2.00000
     70      -6.6885      2.00000
     71      -6.6776      2.00000
     72      -6.6444      2.00000
     73      -6.5743      2.00000
     74      -6.5545      2.00000
     75      -6.4765      2.00000
     76      -6.4297      2.00000
     77      -6.3219      2.00000
     78      -6.3090      2.00000
     79      -6.2449      2.00000
     80      -6.2017      2.00000
     81      -5.9883      2.00000
     82      -5.9263      2.00000
     83      -5.8110      2.00000
     84      -5.7784      2.00000
     85      -5.6409      2.00000
     86      -5.6084      2.00000
     87      -5.5738      2.00000
     88      -5.5395      2.00000
     89      -5.5031      2.00000
     90      -5.4846      2.00000
     91      -5.4170      2.00000
     92      -5.3653      2.00000
     93      -5.2237      2.00000
     94      -5.1641      2.00000
     95      -5.1189      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7762      2.00000
    100      -4.7385      2.00000
    101      -4.6965      2.00000
    102      -4.6693      2.00000
    103      -4.6251      2.00000
    104      -4.6129      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4263      2.00000
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    110      -4.2484      2.00000
    111      -4.2410      2.00000
    112      -4.2166      2.00000
    113      -4.1153      2.00000
    114      -4.0409      2.00000
    115      -4.0112      2.00000
    116      -3.8815      2.00000
    117      -3.3345      2.00000
    118      -3.1309      2.00000
    119      -2.9353      2.00000
    120      -2.8810      2.00000
    121      -2.8043      2.00000
    122      -2.7641      2.00000
    123      -2.6223      2.00000
    124      -2.5358      2.00000
    125      -2.4780      2.00000
    126      -2.4236      2.00000
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    128      -2.3337      2.00000
    129      -2.2980      2.00000
    130      -2.2730      2.00000
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    132      -2.2124      2.00000
    133      -2.1743      2.00000
    134      -2.1130      2.00000
    135      -2.0783      2.00000
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    138      -1.9910      2.00000
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    140      -1.9284      2.00000
    141      -1.8614      2.00000
    142      -1.7989      2.00000
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    145      -1.4820      2.00000
    146      -1.4479      2.00000
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    148      -1.2880      2.00000
    149      -1.2334      2.00000
    150      -1.1691      2.00000
    151      -1.1342      2.00000
    152      -1.1050      2.00000
    153      -0.9553      2.00082
    154      -0.8919      2.01205
    155      -0.8303      2.05799
    156      -0.7745      2.02663
    157       3.5957      0.00000
    158       3.6408      0.00000
    159       3.7018      0.00000
    160       3.7620      0.00000
    161       3.8262      0.00000
    162       3.8757      0.00000
    163       3.9052      0.00000
    164       3.9480      0.00000
    165       4.1306      0.00000
    166       4.2156      0.00000
    167       4.2624      0.00000
    168       4.3312      0.00000
    169       5.0679      0.00000
    170       5.4357      0.00000
    171       5.5034      0.00000
    172       5.7111      0.00000
    173       5.8472      0.00000
    174       5.9903      0.00000
    175       6.0453      0.00000
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    180       6.6031      0.00000
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    184       7.3370      0.00000
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    187       7.8522      0.00000
    188       7.9506      0.00000
    189       8.0359      0.00000
    190       8.0689      0.00000
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    192       8.2201      0.00000
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    213       9.9863      0.00000
    214      10.0332      0.00000
    215      10.1081      0.00000
    216      10.1505      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0049      2.00000
      3     -21.9830      2.00000
      4     -21.9605      2.00000
      5     -21.8562      2.00000
      6     -21.8537      2.00000
      7     -21.8360      2.00000
      8     -21.8295      2.00000
      9     -21.8069      2.00000
     10     -21.7996      2.00000
     11     -21.7815      2.00000
     12     -21.7715      2.00000
     13     -20.0388      2.00000
     14     -20.0343      2.00000
     15     -20.0334      2.00000
     16     -20.0317      2.00000
     17     -19.8038      2.00000
     18     -19.7603      2.00000
     19     -19.7130      2.00000
     20     -19.6910      2.00000
     21     -19.5784      2.00000
     22     -19.5607      2.00000
     23     -19.5502      2.00000
     24     -19.5420      2.00000
     25     -19.5153      2.00000
     26     -19.4889      2.00000
     27     -19.4732      2.00000
     28     -19.4719      2.00000
     29     -14.4674      2.00000
     30     -14.4663      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9186      2.00000
     34      -9.8890      2.00000
     35      -9.8376      2.00000
     36      -9.8077      2.00000
     37      -9.7179      2.00000
     38      -9.6535      2.00000
     39      -9.6419      2.00000
     40      -9.6150      2.00000
     41      -9.2385      2.00000
     42      -9.1809      2.00000
     43      -9.0564      2.00000
     44      -9.0223      2.00000
     45      -8.6105      2.00000
     46      -8.6017      2.00000
     47      -8.5872      2.00000
     48      -8.5765      2.00000
     49      -8.4762      2.00000
     50      -8.4166      2.00000
     51      -8.2995      2.00000
     52      -8.2589      2.00000
     53      -8.2429      2.00000
     54      -8.1906      2.00000
     55      -8.1101      2.00000
     56      -7.9643      2.00000
     57      -7.5911      2.00000
     58      -7.5272      2.00000
     59      -7.4499      2.00000
     60      -7.4186      2.00000
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     62      -7.3896      2.00000
     63      -7.3847      2.00000
     64      -7.3520      2.00000
     65      -7.1428      2.00000
     66      -7.1296      2.00000
     67      -7.0797      2.00000
     68      -7.0573      2.00000
     69      -6.7839      2.00000
     70      -6.7304      2.00000
     71      -6.6841      2.00000
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     75      -6.4223      2.00000
     76      -6.3950      2.00000
     77      -6.3059      2.00000
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     80      -6.1388      2.00000
     81      -5.9828      2.00000
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    116      -3.9781      2.00000
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    119      -3.2717      2.00000
    120      -3.1071      2.00000
    121      -2.6448      2.00000
    122      -2.6422      2.00000
    123      -2.5924      2.00000
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    126      -2.4319      2.00000
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    128      -2.3958      2.00000
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    130      -2.2703      2.00000
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    140      -1.8593      2.00000
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    144      -1.6586      2.00000
    145      -1.3644      2.00000
    146      -1.2935      2.00000
    147      -1.2856      2.00000
    148      -1.2705      2.00000
    149      -1.1880      2.00000
    150      -1.1797      2.00000
    151      -1.0918      2.00000
    152      -1.0398      2.00001
    153      -0.9925      2.00011
    154      -0.9057      2.00730
    155      -0.8504      2.03972
    156      -0.8219      2.06464
    157       3.6026      0.00000
    158       3.6736      0.00000
    159       3.7485      0.00000
    160       3.8152      0.00000
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    168       4.3338      0.00000
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    170       5.2870      0.00000
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    172       5.6498      0.00000
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    180       6.8520      0.00000
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    182       7.0507      0.00000
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    213      10.0673      0.00000
    214      10.0983      0.00000
    215      10.1420      0.00000
    216      10.1581      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9660      2.00000
      4     -21.9526      2.00000
      5     -21.8780      2.00000
      6     -21.8761      2.00000
      7     -21.8425      2.00000
      8     -21.8354      2.00000
      9     -21.8121      2.00000
     10     -21.8013      2.00000
     11     -21.7851      2.00000
     12     -21.7758      2.00000
     13     -20.0354      2.00000
     14     -20.0331      2.00000
     15     -20.0323      2.00000
     16     -20.0315      2.00000
     17     -19.7783      2.00000
     18     -19.7495      2.00000
     19     -19.7000      2.00000
     20     -19.6828      2.00000
     21     -19.6025      2.00000
     22     -19.6016      2.00000
     23     -19.5472      2.00000
     24     -19.5452      2.00000
     25     -19.5062      2.00000
     26     -19.5009      2.00000
     27     -19.4688      2.00000
     28     -19.4640      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4639      2.00000
     32     -14.4634      2.00000
     33      -9.8345      2.00000
     34      -9.8016      2.00000
     35      -9.7549      2.00000
     36      -9.7151      2.00000
     37      -9.6374      2.00000
     38      -9.6247      2.00000
     39      -9.5781      2.00000
     40      -9.5588      2.00000
     41      -9.3842      2.00000
     42      -9.2980      2.00000
     43      -9.2622      2.00000
     44      -9.2196      2.00000
     45      -8.7176      2.00000
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     49      -8.4104      2.00000
     50      -8.3596      2.00000
     51      -8.3018      2.00000
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     53      -8.2098      2.00000
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     55      -8.1128      2.00000
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     57      -7.5384      2.00000
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     59      -7.4924      2.00000
     60      -7.4694      2.00000
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     63      -7.3630      2.00000
     64      -7.3422      2.00000
     65      -7.0968      2.00000
     66      -7.0904      2.00000
     67      -7.0755      2.00000
     68      -7.0468      2.00000
     69      -6.7524      2.00000
     70      -6.6885      2.00000
     71      -6.6775      2.00000
     72      -6.6446      2.00000
     73      -6.5744      2.00000
     74      -6.5544      2.00000
     75      -6.4767      2.00000
     76      -6.4296      2.00000
     77      -6.3225      2.00000
     78      -6.3090      2.00000
     79      -6.2448      2.00000
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     81      -5.9884      2.00000
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     84      -5.7785      2.00000
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     87      -5.5737      2.00000
     88      -5.5395      2.00000
     89      -5.5033      2.00000
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     91      -5.4169      2.00000
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     93      -5.2238      2.00000
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     95      -5.1188      2.00000
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     97      -4.8881      2.00000
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    153      -0.9556      2.00081
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    157       3.5955      0.00000
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    213       9.9860      0.00000
    214      10.0326      0.00000
    215      10.1064      0.00000
    216      10.1505      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0390      2.00000
      2     -22.0119      2.00000
      3     -21.9328      2.00000
      4     -21.9313      2.00000
      5     -21.9004      2.00000
      6     -21.8936      2.00000
      7     -21.8294      2.00000
      8     -21.8238      2.00000
      9     -21.8068      2.00000
     10     -21.7991      2.00000
     11     -21.7888      2.00000
     12     -21.7739      2.00000
     13     -20.0365      2.00000
     14     -20.0331      2.00000
     15     -20.0318      2.00000
     16     -20.0316      2.00000
     17     -19.8132      2.00000
     18     -19.7783      2.00000
     19     -19.6555      2.00000
     20     -19.6464      2.00000
     21     -19.6375      2.00000
     22     -19.6328      2.00000
     23     -19.5345      2.00000
     24     -19.5312      2.00000
     25     -19.4988      2.00000
     26     -19.4781      2.00000
     27     -19.4731      2.00000
     28     -19.4712      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4631      2.00000
     32     -14.4626      2.00000
     33      -9.8427      2.00000
     34      -9.7938      2.00000
     35      -9.7737      2.00000
     36      -9.7033      2.00000
     37      -9.6728      2.00000
     38      -9.6339      2.00000
     39      -9.5722      2.00000
     40      -9.5242      2.00000
     41      -9.4203      2.00000
     42      -9.2901      2.00000
     43      -9.2446      2.00000
     44      -9.2022      2.00000
     45      -8.7067      2.00000
     46      -8.6958      2.00000
     47      -8.5771      2.00000
     48      -8.5730      2.00000
     49      -8.4431      2.00000
     50      -8.4286      2.00000
     51      -8.2640      2.00000
     52      -8.2580      2.00000
     53      -8.2115      2.00000
     54      -8.1838      2.00000
     55      -8.0515      2.00000
     56      -7.9377      2.00000
     57      -7.5538      2.00000
     58      -7.5180      2.00000
     59      -7.4884      2.00000
     60      -7.4618      2.00000
     61      -7.4218      2.00000
     62      -7.3783      2.00000
     63      -7.3578      2.00000
     64      -7.3404      2.00000
     65      -7.1014      2.00000
     66      -7.0988      2.00000
     67      -7.0725      2.00000
     68      -7.0373      2.00000
     69      -6.7313      2.00000
     70      -6.6751      2.00000
     71      -6.6707      2.00000
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     75      -6.4889      2.00000
     76      -6.4871      2.00000
     77      -6.3048      2.00000
     78      -6.3006      2.00000
     79      -6.2249      2.00000
     80      -6.2180      2.00000
     81      -6.0018      2.00000
     82      -5.9202      2.00000
     83      -5.7780      2.00000
     84      -5.7511      2.00000
     85      -5.6537      2.00000
     86      -5.5925      2.00000
     87      -5.5794      2.00000
     88      -5.5470      2.00000
     89      -5.5106      2.00000
     90      -5.4606      2.00000
     91      -5.4114      2.00000
     92      -5.3728      2.00000
     93      -5.2122      2.00000
     94      -5.1965      2.00000
     95      -5.0997      2.00000
     96      -5.0972      2.00000
     97      -4.8522      2.00000
     98      -4.8306      2.00000
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    157       3.5485      0.00000
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    200       8.8983      0.00000
    201       8.9012      0.00000
    202       9.0839      0.00000
    203       9.1808      0.00000
    204       9.2031      0.00000
    205       9.2526      0.00000
    206       9.4717      0.00000
    207       9.5543      0.00000
    208       9.6822      0.00000
    209       9.7505      0.00000
    210       9.8041      0.00000
    211       9.8835      0.00000
    212       9.9209      0.00000
    213       9.9904      0.00000
    214      10.0890      0.00000
    215      10.1236      0.00000
    216      10.2164      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9661      2.00000
      4     -21.9526      2.00000
      5     -21.8782      2.00000
      6     -21.8760      2.00000
      7     -21.8426      2.00000
      8     -21.8353      2.00000
      9     -21.8121      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7757      2.00000
     13     -20.0353      2.00000
     14     -20.0333      2.00000
     15     -20.0323      2.00000
     16     -20.0314      2.00000
     17     -19.7783      2.00000
     18     -19.7495      2.00000
     19     -19.7000      2.00000
     20     -19.6829      2.00000
     21     -19.6026      2.00000
     22     -19.6015      2.00000
     23     -19.5474      2.00000
     24     -19.5451      2.00000
     25     -19.5061      2.00000
     26     -19.5009      2.00000
     27     -19.4688      2.00000
     28     -19.4640      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4640      2.00000
     32     -14.4633      2.00000
     33      -9.8326      2.00000
     34      -9.8047      2.00000
     35      -9.7552      2.00000
     36      -9.7138      2.00000
     37      -9.6376      2.00000
     38      -9.6206      2.00000
     39      -9.5830      2.00000
     40      -9.5575      2.00000
     41      -9.3837      2.00000
     42      -9.2984      2.00000
     43      -9.2646      2.00000
     44      -9.2172      2.00000
     45      -8.7176      2.00000
     46      -8.7053      2.00000
     47      -8.5839      2.00000
     48      -8.5738      2.00000
     49      -8.4098      2.00000
     50      -8.3597      2.00000
     51      -8.3023      2.00000
     52      -8.2766      2.00000
     53      -8.2102      2.00000
     54      -8.1345      2.00000
     55      -8.1116      2.00000
     56      -7.9866      2.00000
     57      -7.5384      2.00000
     58      -7.5180      2.00000
     59      -7.4927      2.00000
     60      -7.4692      2.00000
     61      -7.3975      2.00000
     62      -7.3754      2.00000
     63      -7.3618      2.00000
     64      -7.3437      2.00000
     65      -7.0972      2.00000
     66      -7.0895      2.00000
     67      -7.0757      2.00000
     68      -7.0470      2.00000
     69      -6.7523      2.00000
     70      -6.6884      2.00000
     71      -6.6777      2.00000
     72      -6.6447      2.00000
     73      -6.5743      2.00000
     74      -6.5546      2.00000
     75      -6.4766      2.00000
     76      -6.4297      2.00000
     77      -6.3220      2.00000
     78      -6.3091      2.00000
     79      -6.2451      2.00000
     80      -6.2015      2.00000
     81      -5.9882      2.00000
     82      -5.9262      2.00000
     83      -5.8110      2.00000
     84      -5.7784      2.00000
     85      -5.6410      2.00000
     86      -5.6084      2.00000
     87      -5.5738      2.00000
     88      -5.5393      2.00000
     89      -5.5031      2.00000
     90      -5.4845      2.00000
     91      -5.4170      2.00000
     92      -5.3653      2.00000
     93      -5.2238      2.00000
     94      -5.1641      2.00000
     95      -5.1189      2.00000
     96      -5.1046      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7762      2.00000
    100      -4.7384      2.00000
    101      -4.6967      2.00000
    102      -4.6694      2.00000
    103      -4.6253      2.00000
    104      -4.6127      2.00000
    105      -4.5835      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4262      2.00000
    109      -4.2661      2.00000
    110      -4.2484      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1152      2.00000
    114      -4.0410      2.00000
    115      -4.0111      2.00000
    116      -3.8816      2.00000
    117      -3.3345      2.00000
    118      -3.1310      2.00000
    119      -2.9353      2.00000
    120      -2.8808      2.00000
    121      -2.8042      2.00000
    122      -2.7641      2.00000
    123      -2.6223      2.00000
    124      -2.5355      2.00000
    125      -2.4783      2.00000
    126      -2.4231      2.00000
    127      -2.3662      2.00000
    128      -2.3341      2.00000
    129      -2.2976      2.00000
    130      -2.2730      2.00000
    131      -2.2436      2.00000
    132      -2.2125      2.00000
    133      -2.1744      2.00000
    134      -2.1130      2.00000
    135      -2.0783      2.00000
    136      -2.0482      2.00000
    137      -2.0134      2.00000
    138      -1.9909      2.00000
    139      -1.9610      2.00000
    140      -1.9286      2.00000
    141      -1.8608      2.00000
    142      -1.8002      2.00000
    143      -1.7532      2.00000
    144      -1.7384      2.00000
    145      -1.4823      2.00000
    146      -1.4478      2.00000
    147      -1.3476      2.00000
    148      -1.2881      2.00000
    149      -1.2334      2.00000
    150      -1.1689      2.00000
    151      -1.1340      2.00000
    152      -1.1052      2.00000
    153      -0.9555      2.00081
    154      -0.8918      2.01207
    155      -0.8303      2.05799
    156      -0.7745      2.02653
    157       3.5956      0.00000
    158       3.6410      0.00000
    159       3.7018      0.00000
    160       3.7620      0.00000
    161       3.8258      0.00000
    162       3.8756      0.00000
    163       3.9054      0.00000
    164       3.9484      0.00000
    165       4.1309      0.00000
    166       4.2149      0.00000
    167       4.2622      0.00000
    168       4.3315      0.00000
    169       5.0679      0.00000
    170       5.4358      0.00000
    171       5.5033      0.00000
    172       5.7106      0.00000
    173       5.8471      0.00000
    174       5.9903      0.00000
    175       6.0465      0.00000
    176       6.1657      0.00000
    177       6.3448      0.00000
    178       6.3962      0.00000
    179       6.4581      0.00000
    180       6.6036      0.00000
    181       7.0556      0.00000
    182       7.1028      0.00000
    183       7.2673      0.00000
    184       7.3385      0.00000
    185       7.6645      0.00000
    186       7.7628      0.00000
    187       7.8523      0.00000
    188       7.9509      0.00000
    189       8.0358      0.00000
    190       8.0689      0.00000
    191       8.1392      0.00000
    192       8.2209      0.00000
    193       8.3413      0.00000
    194       8.3686      0.00000
    195       8.4259      0.00000
    196       8.4784      0.00000
    197       8.6129      0.00000
    198       8.6648      0.00000
    199       8.8264      0.00000
    200       8.9434      0.00000
    201       9.0512      0.00000
    202       9.1136      0.00000
    203       9.1671      0.00000
    204       9.2746      0.00000
    205       9.3034      0.00000
    206       9.4118      0.00000
    207       9.5097      0.00000
    208       9.5718      0.00000
    209       9.6614      0.00000
    210       9.7446      0.00000
    211       9.8145      0.00000
    212       9.8993      0.00000
    213       9.9858      0.00000
    214      10.0329      0.00000
    215      10.1082      0.00000
    216      10.1493      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9661      2.00000
      4     -21.9526      2.00000
      5     -21.8781      2.00000
      6     -21.8761      2.00000
      7     -21.8425      2.00000
      8     -21.8354      2.00000
      9     -21.8121      2.00000
     10     -21.8012      2.00000
     11     -21.7852      2.00000
     12     -21.7757      2.00000
     13     -20.0353      2.00000
     14     -20.0334      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.7783      2.00000
     18     -19.7495      2.00000
     19     -19.7000      2.00000
     20     -19.6828      2.00000
     21     -19.6026      2.00000
     22     -19.6015      2.00000
     23     -19.5473      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4641      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4640      2.00000
     32     -14.4633      2.00000
     33      -9.8327      2.00000
     34      -9.8048      2.00000
     35      -9.7555      2.00000
     36      -9.7125      2.00000
     37      -9.6367      2.00000
     38      -9.6226      2.00000
     39      -9.5841      2.00000
     40      -9.5564      2.00000
     41      -9.3831      2.00000
     42      -9.2981      2.00000
     43      -9.2648      2.00000
     44      -9.2177      2.00000
     45      -8.7168      2.00000
     46      -8.7060      2.00000
     47      -8.5827      2.00000
     48      -8.5753      2.00000
     49      -8.4106      2.00000
     50      -8.3583      2.00000
     51      -8.3018      2.00000
     52      -8.2772      2.00000
     53      -8.2099      2.00000
     54      -8.1346      2.00000
     55      -8.1121      2.00000
     56      -7.9865      2.00000
     57      -7.5384      2.00000
     58      -7.5193      2.00000
     59      -7.4915      2.00000
     60      -7.4696      2.00000
     61      -7.3981      2.00000
     62      -7.3739      2.00000
     63      -7.3627      2.00000
     64      -7.3431      2.00000
     65      -7.0975      2.00000
     66      -7.0904      2.00000
     67      -7.0749      2.00000
     68      -7.0471      2.00000
     69      -6.7522      2.00000
     70      -6.6886      2.00000
     71      -6.6776      2.00000
     72      -6.6446      2.00000
     73      -6.5742      2.00000
     74      -6.5546      2.00000
     75      -6.4764      2.00000
     76      -6.4297      2.00000
     77      -6.3224      2.00000
     78      -6.3086      2.00000
     79      -6.2451      2.00000
     80      -6.2014      2.00000
     81      -5.9884      2.00000
     82      -5.9264      2.00000
     83      -5.8109      2.00000
     84      -5.7784      2.00000
     85      -5.6411      2.00000
     86      -5.6082      2.00000
     87      -5.5737      2.00000
     88      -5.5394      2.00000
     89      -5.5033      2.00000
     90      -5.4847      2.00000
     91      -5.4169      2.00000
     92      -5.3653      2.00000
     93      -5.2237      2.00000
     94      -5.1640      2.00000
     95      -5.1190      2.00000
     96      -5.1046      2.00000
     97      -4.8882      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7384      2.00000
    101      -4.6966      2.00000
    102      -4.6693      2.00000
    103      -4.6252      2.00000
    104      -4.6129      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4263      2.00000
    109      -4.2661      2.00000
    110      -4.2483      2.00000
    111      -4.2410      2.00000
    112      -4.2166      2.00000
    113      -4.1153      2.00000
    114      -4.0409      2.00000
    115      -4.0111      2.00000
    116      -3.8816      2.00000
    117      -3.3345      2.00000
    118      -3.1309      2.00000
    119      -2.9354      2.00000
    120      -2.8809      2.00000
    121      -2.8043      2.00000
    122      -2.7639      2.00000
    123      -2.6224      2.00000
    124      -2.5357      2.00000
    125      -2.4781      2.00000
    126      -2.4236      2.00000
    127      -2.3660      2.00000
    128      -2.3337      2.00000
    129      -2.2977      2.00000
    130      -2.2733      2.00000
    131      -2.2436      2.00000
    132      -2.2127      2.00000
    133      -2.1745      2.00000
    134      -2.1124      2.00000
    135      -2.0783      2.00000
    136      -2.0483      2.00000
    137      -2.0133      2.00000
    138      -1.9903      2.00000
    139      -1.9610      2.00000
    140      -1.9285      2.00000
    141      -1.8615      2.00000
    142      -1.7998      2.00000
    143      -1.7544      2.00000
    144      -1.7375      2.00000
    145      -1.4821      2.00000
    146      -1.4482      2.00000
    147      -1.3474      2.00000
    148      -1.2881      2.00000
    149      -1.2330      2.00000
    150      -1.1691      2.00000
    151      -1.1341      2.00000
    152      -1.1053      2.00000
    153      -0.9556      2.00081
    154      -0.8919      2.01205
    155      -0.8302      2.05813
    156      -0.7746      2.02665
    157       3.5958      0.00000
    158       3.6408      0.00000
    159       3.7018      0.00000
    160       3.7618      0.00000
    161       3.8261      0.00000
    162       3.8756      0.00000
    163       3.9051      0.00000
    164       3.9484      0.00000
    165       4.1310      0.00000
    166       4.2148      0.00000
    167       4.2625      0.00000
    168       4.3313      0.00000
    169       5.0681      0.00000
    170       5.4355      0.00000
    171       5.5030      0.00000
    172       5.7113      0.00000
    173       5.8464      0.00000
    174       5.9906      0.00000
    175       6.0467      0.00000
    176       6.1661      0.00000
    177       6.3444      0.00000
    178       6.3954      0.00000
    179       6.4603      0.00000
    180       6.6016      0.00000
    181       7.0540      0.00000
    182       7.1037      0.00000
    183       7.2670      0.00000
    184       7.3399      0.00000
    185       7.6643      0.00000
    186       7.7629      0.00000
    187       7.8530      0.00000
    188       7.9510      0.00000
    189       8.0353      0.00000
    190       8.0692      0.00000
    191       8.1392      0.00000
    192       8.2201      0.00000
    193       8.3405      0.00000
    194       8.3690      0.00000
    195       8.4277      0.00000
    196       8.4770      0.00000
    197       8.6129      0.00000
    198       8.6643      0.00000
    199       8.8261      0.00000
    200       8.9431      0.00000
    201       9.0516      0.00000
    202       9.1140      0.00000
    203       9.1676      0.00000
    204       9.2748      0.00000
    205       9.3032      0.00000
    206       9.4119      0.00000
    207       9.5096      0.00000
    208       9.5715      0.00000
    209       9.6611      0.00000
    210       9.7457      0.00000
    211       9.8145      0.00000
    212       9.8995      0.00000
    213       9.9861      0.00000
    214      10.0310      0.00000
    215      10.1080      0.00000
    216      10.1509      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.561   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.562   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.873   1.699   0.000   2.572
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.623   0.043   0.000   0.666
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.936 131.259  39.663 249.858

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.53: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.87812 -2965.68718 -3819.07364    -0.04550    -0.05083     0.05022
  Hartree  3196.36988  3660.92516  3274.84737    -0.06436    -0.02820     0.04932
  E(xc)   -1437.38001 -1434.97932 -1436.85576    -0.00007    -0.00007    -0.00003
  Local   -3194.87145 -4499.50863 -3309.21046     0.11858     0.07358    -0.10476
  n-local  -948.33291  -979.35898  -965.22432    -0.00199     0.00000    -0.00231
  augment   313.69428   319.29606   317.86340     0.00065     0.00003     0.00034
  Kinetic  5261.09670  5254.05226  5293.23486     0.00468     0.00162     0.01212
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89211    -0.06688     0.77519     0.01198    -0.00387     0.00490
  in kB       1.87048    -0.14022     1.62534     0.02512    -0.00811     0.01027
  external pressure =        1.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.921E-04 -.119E-03 -.450E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.139E-03 0.606E-04 0.765E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.564E-03 0.425E-04 -.293E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.202E-03 -.264E-03 0.762E-04
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.490E-03 -.425E-03 -.525E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.244E-03 0.196E-03 0.273E-03
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.127E-03 -.836E-03 -.295E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.181E-04 0.480E-03 0.587E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.946E-04 0.355E-03 -.471E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.205E-04 -.101E-02 0.289E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.275E-03 0.595E-04 -.267E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.351E-03 -.459E-03 0.656E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.254E-03 -.252E-03 -.108E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.525E-03 -.159E-03 0.231E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.122E-03 0.124E-03 -.607E-03
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.109E-03 -.271E-03 0.616E-03
   -.819E+02 -.160E+03 -.494E+01   0.913E+02 0.183E+03 -.286E+02   -.931E+01 -.228E+02 0.335E+02   -.445E-03 0.747E-03 0.212E-02
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.285E-03 0.410E-03 0.724E-03
   -.820E+02 0.160E+03 -.484E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.153E-03 0.540E-03 0.261E-03
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.133E-03 -.315E-03 0.425E-03
   0.992E+01 -.161E+03 0.423E+01   -.198E+02 0.185E+03 0.296E+02   0.984E+01 -.245E+02 -.339E+02   0.848E-03 0.874E-03 -.283E-02
   -.996E+01 0.161E+03 0.414E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   -.402E-04 0.472E-03 -.995E-03
   0.996E+01 0.161E+03 0.414E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   0.164E-03 0.574E-03 -.141E-03
   -.996E+01 -.161E+03 0.414E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   -.287E-03 -.297E-03 -.584E-03
   -.587E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.367E-03 -.465E-03 -.348E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.262E-03 0.269E-03 0.127E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.185E-04 -.600E-04 -.395E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.845E-04 -.313E-04 0.747E-04
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   0.151E-03 -.245E-04 0.118E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.205E-04 -.239E-03 0.423E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.251E-03 0.192E-03 -.359E-04
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.221E-03 -.224E-03 0.351E-03
   -.271E+02 0.111E+03 -.466E+01   0.274E+02 -.119E+03 0.451E+01   -.287E+00 0.770E+01 0.150E+00   -.218E-03 0.599E-02 -.427E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   0.394E-04 0.488E-03 -.111E-03
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.289E+00 -.777E+01 0.151E+00   0.130E-03 -.571E-05 0.543E-04
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   -.982E-04 -.412E-04 -.284E-04
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   0.432E-04 -.645E-04 -.131E-04
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.649E-04 0.360E-04 -.225E-04
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.646E-04 -.423E-04 -.808E-04
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.352E-04 0.695E-04 0.778E-04
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.851E-04 0.839E-04 0.663E-05
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.288E-04 -.496E-04 0.562E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.137E-03 0.143E-04 0.461E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.185E-04 -.365E-04 0.290E-04
   -.702E+01 0.542E+02 -.732E+00   0.731E+01 -.596E+02 0.641E+00   -.304E+00 0.558E+01 0.913E-01   -.130E-04 -.592E-04 -.253E-04
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   0.166E-04 -.263E-04 -.122E-04
   -.709E+01 -.548E+02 -.744E+00   0.740E+01 0.604E+02 0.646E+00   -.312E+00 -.569E+01 0.946E-01   0.270E-04 -.163E-03 0.258E-04
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   -.182E-04 0.551E-04 -.733E-05
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.409E-04 0.110E-03 -.262E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.219E-04 0.209E-04 0.422E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.469E-04 -.506E-03 -.461E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.343E-04 -.109E-03 0.261E-04
   0.360E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.206E-05 0.340E-04 -.203E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.893E-05 -.240E-04 0.740E-04
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.238E-04 -.253E-04 -.111E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.394E-04 0.131E-04 0.327E-04
   -.389E+02 0.799E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.422E-04 0.566E-04 0.426E-04
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.814E-06 0.138E-05 -.442E-04
   -.389E+02 -.794E+00 -.191E+02   0.436E+02 0.178E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.938E-05 -.441E-04 0.372E-04
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.739E-04 -.155E-04 -.764E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.456E-04 0.144E-03 0.544E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.261E-04 0.425E-04 -.836E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.581E-04 -.161E-03 0.231E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.139E-04 -.105E-03 -.634E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.689E-05 -.481E-04 0.900E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.599E-06 -.183E-04 -.855E-04
   0.157E+02 -.323E+02 -.306E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.837E-05 -.713E-04 0.348E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.137E-04 0.316E-04 -.597E-04
   -.511E+02 0.340E+00 0.463E+02   0.561E+02 0.119E+00 -.493E+02   -.495E+01 -.466E+00 0.294E+01   0.191E-03 0.304E-03 -.781E-04
   0.511E+02 -.348E+00 0.463E+02   -.561E+02 -.112E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.634E-04 0.380E-04 0.699E-04
   -.511E+02 -.301E+00 0.463E+02   0.561E+02 -.159E+00 -.493E+02   -.495E+01 0.464E+00 0.294E+01   0.188E-03 0.701E-04 0.634E-04
   0.511E+02 0.349E+00 0.463E+02   -.561E+02 0.112E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.227E-03 -.148E-03 -.451E-04
   0.140E+03 0.201E+02 0.404E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.139E-03 0.298E-03 0.152E-03
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.726E-04 0.707E-04 -.167E-03
   0.140E+03 -.201E+02 0.403E+01   -.168E+03 0.250E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.378E-03 -.694E-04 0.265E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.562E-05 -.122E-03 -.126E-03
   -.310E+02 0.551E+01 -.114E+01   0.304E+02 -.566E+01 0.102E+01   0.644E+00 0.148E+00 0.117E+00   0.333E-03 0.474E-03 -.220E-03
   0.310E+02 -.558E+01 -.108E+01   -.303E+02 0.572E+01 0.964E+00   -.641E+00 -.142E+00 0.112E+00   0.310E-03 -.257E-03 0.148E-02
   -.310E+02 -.554E+01 -.111E+01   0.304E+02 0.569E+01 0.988E+00   0.642E+00 -.146E+00 0.115E+00   -.252E-03 -.596E-03 -.738E-03
   0.310E+02 0.556E+01 -.111E+01   -.304E+02 -.570E+01 0.993E+00   -.642E+00 0.145E+00 0.116E+00   -.404E-03 -.342E-03 0.775E-03
 -----------------------------------------------------------------------------------------------
   -.177E-01 0.189E+00 -.869E+02   -.888E-13 -.258E-12 0.679E-13   0.163E-01 -.195E+00 0.868E+02   0.115E-02 0.524E-02 0.712E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008768     -0.000031      0.000973
      5.85174      4.41008      7.77832         0.008219     -0.000832      0.002977
      7.23227      0.58482      2.05292        -0.008257     -0.000836      0.002858
      1.49040      7.06570      7.77832         0.008404      0.000853      0.002391
      1.17849      1.78907      2.03720        -0.002731      0.006185      0.002230
      7.54419      5.86146      7.76259         0.001992     -0.006357      0.002821
      5.53982      2.03619      2.03720        -0.001879     -0.006921      0.002342
      3.18285      5.61433      7.76259         0.002462      0.006413      0.001782
      3.88750      5.58035      0.47905        -0.001516      0.001292     -0.001547
      4.83517      2.07017      6.20445         0.001110     -0.002168      0.000134
      8.24884      5.89543      0.47905        -0.001141     -0.001223     -0.000862
      0.47384      1.75509      6.20445         0.001669      0.001157     -0.001757
      2.19921      7.04183      0.44383         0.002975     -0.000332     -0.001128
      6.52346      0.60869      6.16923        -0.002977     -0.000003     -0.001105
      6.56055      4.43396      0.44383         0.002892      0.000306     -0.000325
      2.16213      3.21657      6.16923        -0.002913     -0.000264     -0.001192
      4.95944      4.93485      3.06032         0.001158     -0.015718      0.001983
      3.76324      2.71567      8.78572        -0.002032      0.004272     -0.006635
      0.59810      6.54093      3.06032         0.002019      0.004410     -0.006104
      8.12457      1.10959      8.78572        -0.001955     -0.004434     -0.006119
      4.40000      4.87738      5.22096         0.003197     -0.015726     -0.005272
      4.32268      2.77314     10.94636         0.000180      0.006057      0.002636
      0.03866      6.59841      5.22096        -0.000066      0.006209      0.003128
      8.68401      1.05212     10.94636         0.000164     -0.006227      0.001741
      2.37244      2.12406      1.73943         0.015191     -0.015543     -0.014080
      6.35023      5.52646      7.46483        -0.014381      0.016197     -0.013749
      6.73378      1.70120      1.73943         0.014539      0.016442     -0.013872
      1.98889      5.94933      7.46483        -0.014859     -0.016242     -0.014146
      2.81168      6.04831      0.95156        -0.005641     -0.007076      0.013325
      5.91099      1.60222      6.67695         0.005387      0.007461      0.013328
      7.17302      5.42748      0.95156        -0.005324      0.007155      0.013019
      1.54966      2.22304      6.67695         0.005555     -0.007331      0.013237
      4.70718      4.30298      4.13649         0.006069     -0.183928      0.001589
      4.01549      3.34754      9.86189         0.000855     -0.014574      0.005345
      0.34584      7.17281      4.13649        -0.000846     -0.014427      0.005269
      8.37683      0.47772      9.86189         0.000787      0.014516      0.005212
      2.98832      1.39735      1.17067        -0.000967      0.002160      0.001073
      5.73435      6.25318      6.89606         0.001004     -0.002114      0.001060
      7.34966      2.42791      1.17067        -0.000992     -0.002159      0.001092
      1.37301      5.22261      6.89606         0.000991      0.002186      0.001024
      2.37727      5.57205      1.85315         0.000280      0.001109     -0.000518
      6.34540      2.07847      7.57855        -0.000274     -0.001046     -0.000572
      6.73861      5.90374      1.85315         0.000383     -0.001069     -0.000513
      1.98406      1.74679      7.57855        -0.000265      0.001122     -0.000537
      4.76269      3.18839      4.11436        -0.010055      0.222787      0.002077
      3.95998      4.45464      9.83976         0.000196     -0.000902     -0.001237
      0.40136      0.62937      4.11436        -0.000185     -0.000917     -0.001236
      8.32132      7.02115      9.83976         0.000186      0.000941     -0.001255
      0.71609      4.85159      3.46300        -0.000718      0.002268      0.001435
      8.00658      2.79893      9.18840         0.000753     -0.002429      0.001373
      5.07743      6.62420      3.46300        -0.000534     -0.001487      0.001647
      3.64524      1.02633      9.18840         0.000736      0.002439      0.001381
      0.74117      3.15247      3.13074        -0.002774      0.007634      0.007883
      7.98150      4.49805      8.85614         0.002835     -0.007563      0.007842
      5.10251      0.67279      3.13074        -0.002750     -0.007586      0.007515
      3.62016      6.97773      8.85614         0.002816      0.007588      0.007833
      1.38574      3.72703      4.60455        -0.002524      0.002701     -0.007190
      7.33694      3.92350     10.32994         0.002736     -0.002703     -0.006990
      5.74708      0.09823      4.60455        -0.002513     -0.002723     -0.006832
      2.97560      7.55229     10.32994         0.002698      0.002708     -0.006942
      7.95018      4.68042      4.99747         0.003534     -0.003975     -0.001646
      0.77249      2.97011     10.72287        -0.003604      0.003832     -0.001551
      3.58884      6.79537      4.99747         0.003415      0.004197     -0.001599
      5.13383      0.85515     10.72287        -0.003590     -0.003800     -0.001580
      8.13240      3.03149      5.17369        -0.000743      0.006888     -0.003979
      0.59027      4.61903     10.89909         0.000675     -0.006780     -0.003849
      3.77106      0.79377      5.17369        -0.000739     -0.006736     -0.003739
      4.95161      6.85675     10.89909         0.000641      0.006780     -0.003872
      0.63090      3.88174      3.88237         0.009631     -0.005315     -0.001137
      8.09177      3.76879      9.60776        -0.009251      0.005348     -0.001353
      4.99224      7.59405      3.88237         0.009263      0.004563     -0.001543
      3.73043      0.05648      9.60776        -0.009349     -0.005316     -0.001219
      8.04581      3.79255      4.47702        -0.010487     -0.004115      0.003147
      0.67686      3.85797     10.20242         0.010547      0.004166      0.003565
      3.68447      0.03271      4.47702        -0.010757      0.003875      0.003504
      5.03820      7.61781     10.20242         0.010714     -0.004146      0.003104
      4.72373      3.82033      1.26521         0.000176     -0.000185     -0.001340
      3.99894      3.83020      6.99060        -0.000775     -0.001260     -0.001442
      0.36239      0.00493      1.26521         0.000671     -0.000442     -0.001521
      8.36028      7.64559      6.99060        -0.000571      0.000746     -0.001789
 -----------------------------------------------------------------------------------
    total drift:                               -0.000317     -0.000704     -0.157593


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62107738 eV

  energy  without entropy=     -482.63832938  energy(sigma->0) =     -482.62682805

 d Force = 0.5450895E-04[-0.334E-02, 0.345E-02]  d Energy = 0.8782105E-05 0.457E-04
 d Force = 0.9068294E+00[ 0.894E+00, 0.920E+00]  d Ewald  = 0.9067618E+00 0.676E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  41/ 66
  Displacement:        2/  2
  Total:              82/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   41.04: real time   41.12


----------------------------------------- Iteration   84(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.23: real time    5.23
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.32: real time    5.33

 eigenvalue-minimisations  :  4344
 total energy-change (2. order) :-0.7429628E-03  (-0.3577164E-02)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5866694 magnetization 

 Broyden mixing:
  rms(total) = 0.84235E-02    rms(broyden)= 0.84151E-02
  rms(prec ) = 0.97317E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.11044143
  -Hartree energ DENC   =    -10132.40221306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32758638
  PAW double counting   =     28139.47647749   -28900.61460993
  entropy T*S    EENTRO =         0.01723472
  eigenvalues    EBANDS =     -2544.70505391
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62182127 eV

  energy without entropy =     -482.63905599  energy(sigma->0) =     -482.62756618


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   84(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.44: real time    5.44
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.52: real time    5.53

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.6375499E-04  (-0.4395134E-04)
 number of electron     312.0020656 magnetization 
 augmentation part       51.5870393 magnetization 

 Broyden mixing:
  rms(total) = 0.45848E-02    rms(broyden)= 0.45835E-02
  rms(prec ) = 0.51688E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7335
  1.7335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.11044143
  -Hartree energ DENC   =    -10132.44871068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33088761
  PAW double counting   =     28140.61035632   -28901.74802910
  entropy T*S    EENTRO =         0.01723799
  eigenvalues    EBANDS =     -2544.66225671
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62175751 eV

  energy without entropy =     -482.63899551  energy(sigma->0) =     -482.62750351


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   84(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.72: real time    5.72
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.80: real time    5.81

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) : 0.1954178E-04  (-0.7810535E-05)
 number of electron     312.0020656 magnetization 
 augmentation part       51.5868665 magnetization 

 Broyden mixing:
  rms(total) = 0.13099E-02    rms(broyden)= 0.13095E-02
  rms(prec ) = 0.14501E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5131
  0.9336  2.0925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.11044143
  -Hartree energ DENC   =    -10132.51761571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33540658
  PAW double counting   =     28141.35663249   -28902.49791149
  entropy T*S    EENTRO =         0.01724723
  eigenvalues    EBANDS =     -2544.59425411
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62173797 eV

  energy without entropy =     -482.63898520  energy(sigma->0) =     -482.62748705


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   84(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.37: real time    5.37
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.44: real time    5.46

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.4556346E-06  (-0.1224035E-05)
 number of electron     312.0020656 magnetization 
 augmentation part       51.5868383 magnetization 

 Broyden mixing:
  rms(total) = 0.66544E-03    rms(broyden)= 0.66533E-03
  rms(prec ) = 0.74172E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6477
  2.4115  1.2658  1.2658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.11044143
  -Hartree energ DENC   =    -10132.52372781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33580746
  PAW double counting   =     28141.64393410   -28902.78566319
  entropy T*S    EENTRO =         0.01724418
  eigenvalues    EBANDS =     -2544.58809022
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62173843 eV

  energy without entropy =     -482.63898261  energy(sigma->0) =     -482.62748649


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   84(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.50: real time    5.51
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.55: real time    5.56

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) : 0.2451352E-06  (-0.2724990E-06)
 number of electron     312.0020656 magnetization 
 augmentation part       51.5868383 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.11044143
  -Hartree energ DENC   =    -10132.51880505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33553055
  PAW double counting   =     28141.89084892   -28903.03104777
  entropy T*S    EENTRO =         0.01724062
  eigenvalues    EBANDS =     -2544.59426250
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62173818 eV

  energy without entropy =     -482.63897880  energy(sigma->0) =     -482.62748506


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8688
   2-  1s   -505.8691
   3-  1s   -505.8687
   4-  1s   -505.8689
   5-  1s   -506.0267
   6-  1s   -506.0267
   7-  1s   -506.0257
   8-  1s   -506.0266
   9-  1s   -506.0322
  10-  1s   -506.0333
  11-  1s   -506.0321
  12-  1s   -506.0319
  13-  1s   -506.1470
  14-  1s   -506.1475
  15-  1s   -506.1470
  16-  1s   -506.1470
  17-  1s   -505.9788
  18-  1s   -505.9740
  19-  1s   -505.9739
  20-  1s   -505.9741
  21-  1s   -505.9130
  22-  1s   -505.9162
  23-  1s   -505.9162
  24-  1s   -505.9163
  25-  1s   -267.2571
  26-  1s   -267.2572
  27-  1s   -267.2565
  28-  1s   -267.2571
  29-  1s   -267.3743
  30-  1s   -267.3752
  31-  1s   -267.3743
  32-  1s   -267.3742
  33-  1s   -267.2745
  34-  1s   -267.2752
  35-  1s   -267.2751
  36-  1s   -267.2752
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3143
  70-  1s   -378.3145
  71-  1s   -378.3147
  72-  1s   -378.3145
  73-  1s   -376.6138
  74-  1s   -376.6141
  75-  1s   -376.6136
  76-  1s   -376.6142
  77-  1s  -9518.5435  2s  -1151.9875  2p   -997.6378  3s   -123.5718  3p    -77.7691
     
  78-  1s  -9518.5431  2s  -1151.9871  2p   -997.6374  3s   -123.5715  3p    -77.7689
     
  79-  1s  -9518.5435  2s  -1151.9875  2p   -997.6378  3s   -123.5718  3p    -77.7692
     
  80-  1s  -9518.5432  2s  -1151.9872  2p   -997.6375  3s   -123.5716  3p    -77.7690
     

 E-fermi :  -0.6833     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0698      2.00000
      2     -22.0262      2.00000
      3     -21.9421      2.00000
      4     -21.9401      2.00000
      5     -21.8683      2.00000
      6     -21.8674      2.00000
      7     -21.8352      2.00000
      8     -21.8231      2.00000
      9     -21.8086      2.00000
     10     -21.7897      2.00000
     11     -21.7840      2.00000
     12     -21.7672      2.00000
     13     -20.0416      2.00000
     14     -20.0344      2.00000
     15     -20.0317      2.00000
     16     -20.0311      2.00000
     17     -19.8459      2.00000
     18     -19.7953      2.00000
     19     -19.6588      2.00000
     20     -19.6545      2.00000
     21     -19.5993      2.00000
     22     -19.5808      2.00000
     23     -19.5562      2.00000
     24     -19.5426      2.00000
     25     -19.5183      2.00000
     26     -19.4683      2.00000
     27     -19.4670      2.00000
     28     -19.4647      2.00000
     29     -14.4694      2.00000
     30     -14.4683      2.00000
     31     -14.4617      2.00000
     32     -14.4609      2.00000
     33      -9.9372      2.00000
     34      -9.8832      2.00000
     35      -9.8641      2.00000
     36      -9.8055      2.00000
     37      -9.7413      2.00000
     38      -9.6708      2.00000
     39      -9.5967      2.00000
     40      -9.5913      2.00000
     41      -9.2701      2.00000
     42      -9.1523      2.00000
     43      -9.1301      2.00000
     44      -9.0391      2.00000
     45      -8.5984      2.00000
     46      -8.5970      2.00000
     47      -8.5919      2.00000
     48      -8.5710      2.00000
     49      -8.5227      2.00000
     50      -8.5221      2.00000
     51      -8.2619      2.00000
     52      -8.2451      2.00000
     53      -8.2318      2.00000
     54      -8.2248      2.00000
     55      -7.8150      2.00000
     56      -7.6451      2.00000
     57      -7.6282      2.00000
     58      -7.6092      2.00000
     59      -7.5384      2.00000
     60      -7.4425      2.00000
     61      -7.4295      2.00000
     62      -7.4197      2.00000
     63      -7.3519      2.00000
     64      -7.3360      2.00000
     65      -7.1526      2.00000
     66      -7.1368      2.00000
     67      -7.1292      2.00000
     68      -7.0486      2.00000
     69      -6.8059      2.00000
     70      -6.7700      2.00000
     71      -6.7394      2.00000
     72      -6.7288      2.00000
     73      -6.6530      2.00000
     74      -6.5497      2.00000
     75      -6.4866      2.00000
     76      -6.3978      2.00000
     77      -6.2658      2.00000
     78      -6.2070      2.00000
     79      -6.1103      2.00000
     80      -6.0830      2.00000
     81      -6.0537      2.00000
     82      -5.9080      2.00000
     83      -5.7576      2.00000
     84      -5.7158      2.00000
     85      -5.6814      2.00000
     86      -5.5978      2.00000
     87      -5.5754      2.00000
     88      -5.5556      2.00000
     89      -5.4952      2.00000
     90      -5.4481      2.00000
     91      -5.4177      2.00000
     92      -5.4023      2.00000
     93      -5.3017      2.00000
     94      -5.2337      2.00000
     95      -5.1431      2.00000
     96      -5.0658      2.00000
     97      -4.9867      2.00000
     98      -4.9594      2.00000
     99      -4.8246      2.00000
    100      -4.7698      2.00000
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    102      -4.6332      2.00000
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    109      -4.2607      2.00000
    110      -4.2432      2.00000
    111      -4.2036      2.00000
    112      -4.1353      2.00000
    113      -4.0992      2.00000
    114      -3.8959      2.00000
    115      -3.7725      2.00000
    116      -3.7674      2.00000
    117      -3.7467      2.00000
    118      -3.3499      2.00000
    119      -2.9822      2.00000
    120      -2.8444      2.00000
    121      -2.8107      2.00000
    122      -2.7219      2.00000
    123      -2.6722      2.00000
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    125      -2.5901      2.00000
    126      -2.5051      2.00000
    127      -2.4770      2.00000
    128      -2.4444      2.00000
    129      -2.3614      2.00000
    130      -2.3129      2.00000
    131      -2.2928      2.00000
    132      -2.2892      2.00000
    133      -2.2023      2.00000
    134      -2.1681      2.00000
    135      -2.1077      2.00000
    136      -2.0876      2.00000
    137      -2.0760      2.00000
    138      -2.0558      2.00000
    139      -1.8708      2.00000
    140      -1.8648      2.00000
    141      -1.8266      2.00000
    142      -1.6534      2.00000
    143      -1.6413      2.00000
    144      -1.6304      2.00000
    145      -1.3523      2.00000
    146      -1.3061      2.00000
    147      -1.3058      2.00000
    148      -1.2425      2.00000
    149      -1.2414      2.00000
    150      -1.2142      2.00000
    151      -1.1645      2.00000
    152      -1.0573      2.00000
    153      -1.0273      2.00001
    154      -0.8156      2.06834
    155      -0.7470      1.87129
    156      -0.6972      1.23236
    157       3.5923      0.00000
    158       3.6312      0.00000
    159       3.6915      0.00000
    160       3.7629      0.00000
    161       3.7826      0.00000
    162       3.8889      0.00000
    163       4.0242      0.00000
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    166       4.1259      0.00000
    167       4.2118      0.00000
    168       4.3918      0.00000
    169       4.6193      0.00000
    170       5.1043      0.00000
    171       5.7015      0.00000
    172       5.8613      0.00000
    173       6.0740      0.00000
    174       6.1391      0.00000
    175       6.3192      0.00000
    176       6.3984      0.00000
    177       6.5801      0.00000
    178       6.5970      0.00000
    179       6.7144      0.00000
    180       6.7674      0.00000
    181       6.8681      0.00000
    182       7.1125      0.00000
    183       7.1317      0.00000
    184       7.4114      0.00000
    185       7.4692      0.00000
    186       7.6087      0.00000
    187       7.7296      0.00000
    188       7.7436      0.00000
    189       7.8674      0.00000
    190       7.9214      0.00000
    191       8.0122      0.00000
    192       8.2315      0.00000
    193       8.2323      0.00000
    194       8.2652      0.00000
    195       8.3176      0.00000
    196       8.4376      0.00000
    197       8.5588      0.00000
    198       8.7078      0.00000
    199       8.7357      0.00000
    200       8.7646      0.00000
    201       8.9242      0.00000
    202       9.0861      0.00000
    203       9.2599      0.00000
    204       9.2756      0.00000
    205       9.2803      0.00000
    206       9.3792      0.00000
    207       9.4432      0.00000
    208       9.5951      0.00000
    209       9.7446      0.00000
    210       9.7474      0.00000
    211       9.7595      0.00000
    212       9.9042      0.00000
    213       9.9971      0.00000
    214      10.1730      0.00000
    215      10.1795      0.00000
    216      10.1924      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0435      2.00000
      2     -22.0051      2.00000
      3     -21.9832      2.00000
      4     -21.9607      2.00000
      5     -21.8561      2.00000
      6     -21.8536      2.00000
      7     -21.8361      2.00000
      8     -21.8295      2.00000
      9     -21.8069      2.00000
     10     -21.7995      2.00000
     11     -21.7814      2.00000
     12     -21.7715      2.00000
     13     -20.0388      2.00000
     14     -20.0341      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8039      2.00000
     18     -19.7605      2.00000
     19     -19.7132      2.00000
     20     -19.6911      2.00000
     21     -19.5783      2.00000
     22     -19.5605      2.00000
     23     -19.5502      2.00000
     24     -19.5419      2.00000
     25     -19.5151      2.00000
     26     -19.4886      2.00000
     27     -19.4730      2.00000
     28     -19.4718      2.00000
     29     -14.4674      2.00000
     30     -14.4662      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9210      2.00000
     34      -9.8912      2.00000
     35      -9.8387      2.00000
     36      -9.8100      2.00000
     37      -9.7190      2.00000
     38      -9.6564      2.00000
     39      -9.6425      2.00000
     40      -9.6177      2.00000
     41      -9.2392      2.00000
     42      -9.1815      2.00000
     43      -9.0573      2.00000
     44      -9.0246      2.00000
     45      -8.6123      2.00000
     46      -8.6030      2.00000
     47      -8.5883      2.00000
     48      -8.5783      2.00000
     49      -8.4776      2.00000
     50      -8.4173      2.00000
     51      -8.3002      2.00000
     52      -8.2591      2.00000
     53      -8.2434      2.00000
     54      -8.1904      2.00000
     55      -8.1109      2.00000
     56      -7.9647      2.00000
     57      -7.5916      2.00000
     58      -7.5274      2.00000
     59      -7.4517      2.00000
     60      -7.4183      2.00000
     61      -7.4181      2.00000
     62      -7.3911      2.00000
     63      -7.3869      2.00000
     64      -7.3547      2.00000
     65      -7.1428      2.00000
     66      -7.1298      2.00000
     67      -7.0799      2.00000
     68      -7.0572      2.00000
     69      -6.7840      2.00000
     70      -6.7303      2.00000
     71      -6.6841      2.00000
     72      -6.6363      2.00000
     73      -6.5891      2.00000
     74      -6.5633      2.00000
     75      -6.4223      2.00000
     76      -6.3955      2.00000
     77      -6.3057      2.00000
     78      -6.2469      2.00000
     79      -6.2126      2.00000
     80      -6.1389      2.00000
     81      -5.9829      2.00000
     82      -5.8489      2.00000
     83      -5.8425      2.00000
     84      -5.7271      2.00000
     85      -5.6901      2.00000
     86      -5.6157      2.00000
     87      -5.5824      2.00000
     88      -5.5568      2.00000
     89      -5.5081      2.00000
     90      -5.4912      2.00000
     91      -5.4288      2.00000
     92      -5.4172      2.00000
     93      -5.1948      2.00000
     94      -5.1611      2.00000
     95      -5.1484      2.00000
     96      -5.0746      2.00000
     97      -4.8651      2.00000
     98      -4.8112      2.00000
     99      -4.7857      2.00000
    100      -4.6900      2.00000
    101      -4.6794      2.00000
    102      -4.6265      2.00000
    103      -4.6242      2.00000
    104      -4.5686      2.00000
    105      -4.5651      2.00000
    106      -4.5116      2.00000
    107      -4.4949      2.00000
    108      -4.4376      2.00000
    109      -4.2508      2.00000
    110      -4.2289      2.00000
    111      -4.1594      2.00000
    112      -4.1436      2.00000
    113      -4.1035      2.00000
    114      -4.0449      2.00000
    115      -4.0238      2.00000
    116      -3.9782      2.00000
    117      -3.6306      2.00000
    118      -3.2887      2.00000
    119      -3.2717      2.00000
    120      -3.1072      2.00000
    121      -2.6442      2.00000
    122      -2.6424      2.00000
    123      -2.5925      2.00000
    124      -2.5396      2.00000
    125      -2.4783      2.00000
    126      -2.4320      2.00000
    127      -2.4000      2.00000
    128      -2.3961      2.00000
    129      -2.3096      2.00000
    130      -2.2703      2.00000
    131      -2.2410      2.00000
    132      -2.2003      2.00000
    133      -2.1936      2.00000
    134      -2.1642      2.00000
    135      -2.1444      2.00000
    136      -2.1199      2.00000
    137      -2.0770      2.00000
    138      -2.0135      2.00000
    139      -1.9756      2.00000
    140      -1.8604      2.00000
    141      -1.8552      2.00000
    142      -1.7262      2.00000
    143      -1.6654      2.00000
    144      -1.6591      2.00000
    145      -1.3643      2.00000
    146      -1.2939      2.00000
    147      -1.2856      2.00000
    148      -1.2706      2.00000
    149      -1.1883      2.00000
    150      -1.1797      2.00000
    151      -1.0918      2.00000
    152      -1.0397      2.00001
    153      -0.9923      2.00011
    154      -0.9057      2.00728
    155      -0.8503      2.03975
    156      -0.8218      2.06462
    157       3.6024      0.00000
    158       3.6734      0.00000
    159       3.7481      0.00000
    160       3.8151      0.00000
    161       3.8482      0.00000
    162       3.8713      0.00000
    163       3.9508      0.00000
    164       3.9860      0.00000
    165       4.0918      0.00000
    166       4.1529      0.00000
    167       4.2196      0.00000
    168       4.3336      0.00000
    169       4.8233      0.00000
    170       5.2868      0.00000
    171       5.2947      0.00000
    172       5.6496      0.00000
    173       6.0299      0.00000
    174       6.0919      0.00000
    175       6.2621      0.00000
    176       6.3019      0.00000
    177       6.5868      0.00000
    178       6.6041      0.00000
    179       6.7459      0.00000
    180       6.8539      0.00000
    181       6.9327      0.00000
    182       7.0514      0.00000
    183       7.1396      0.00000
    184       7.2966      0.00000
    185       7.4430      0.00000
    186       7.5841      0.00000
    187       7.6261      0.00000
    188       7.8731      0.00000
    189       7.9653      0.00000
    190       7.9948      0.00000
    191       8.1632      0.00000
    192       8.1973      0.00000
    193       8.3444      0.00000
    194       8.4216      0.00000
    195       8.4652      0.00000
    196       8.5286      0.00000
    197       8.6285      0.00000
    198       8.7012      0.00000
    199       8.7917      0.00000
    200       8.9024      0.00000
    201       9.0015      0.00000
    202       9.1244      0.00000
    203       9.1618      0.00000
    204       9.2235      0.00000
    205       9.2467      0.00000
    206       9.2979      0.00000
    207       9.3237      0.00000
    208       9.5387      0.00000
    209       9.6532      0.00000
    210       9.7184      0.00000
    211       9.9628      0.00000
    212      10.0208      0.00000
    213      10.0673      0.00000
    214      10.0988      0.00000
    215      10.1429      0.00000
    216      10.1599      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0392      2.00000
      2     -22.0122      2.00000
      3     -21.9331      2.00000
      4     -21.9315      2.00000
      5     -21.9002      2.00000
      6     -21.8935      2.00000
      7     -21.8296      2.00000
      8     -21.8239      2.00000
      9     -21.8068      2.00000
     10     -21.7990      2.00000
     11     -21.7886      2.00000
     12     -21.7738      2.00000
     13     -20.0365      2.00000
     14     -20.0328      2.00000
     15     -20.0319      2.00000
     16     -20.0318      2.00000
     17     -19.8134      2.00000
     18     -19.7785      2.00000
     19     -19.6555      2.00000
     20     -19.6466      2.00000
     21     -19.6375      2.00000
     22     -19.6327      2.00000
     23     -19.5345      2.00000
     24     -19.5310      2.00000
     25     -19.4987      2.00000
     26     -19.4778      2.00000
     27     -19.4728      2.00000
     28     -19.4710      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4631      2.00000
     32     -14.4627      2.00000
     33      -9.8452      2.00000
     34      -9.7949      2.00000
     35      -9.7740      2.00000
     36      -9.7059      2.00000
     37      -9.6740      2.00000
     38      -9.6377      2.00000
     39      -9.5737      2.00000
     40      -9.5264      2.00000
     41      -9.4222      2.00000
     42      -9.2920      2.00000
     43      -9.2448      2.00000
     44      -9.2040      2.00000
     45      -8.7074      2.00000
     46      -8.6969      2.00000
     47      -8.5782      2.00000
     48      -8.5749      2.00000
     49      -8.4448      2.00000
     50      -8.4291      2.00000
     51      -8.2641      2.00000
     52      -8.2583      2.00000
     53      -8.2119      2.00000
     54      -8.1837      2.00000
     55      -8.0537      2.00000
     56      -7.9383      2.00000
     57      -7.5540      2.00000
     58      -7.5181      2.00000
     59      -7.4889      2.00000
     60      -7.4620      2.00000
     61      -7.4223      2.00000
     62      -7.3793      2.00000
     63      -7.3589      2.00000
     64      -7.3423      2.00000
     65      -7.1019      2.00000
     66      -7.0996      2.00000
     67      -7.0728      2.00000
     68      -7.0375      2.00000
     69      -6.7313      2.00000
     70      -6.6750      2.00000
     71      -6.6710      2.00000
     72      -6.6219      2.00000
     73      -6.5953      2.00000
     74      -6.5839      2.00000
     75      -6.4894      2.00000
     76      -6.4872      2.00000
     77      -6.3048      2.00000
     78      -6.3006      2.00000
     79      -6.2250      2.00000
     80      -6.2182      2.00000
     81      -6.0021      2.00000
     82      -5.9204      2.00000
     83      -5.7781      2.00000
     84      -5.7512      2.00000
     85      -5.6540      2.00000
     86      -5.5925      2.00000
     87      -5.5798      2.00000
     88      -5.5472      2.00000
     89      -5.5109      2.00000
     90      -5.4604      2.00000
     91      -5.4115      2.00000
     92      -5.3728      2.00000
     93      -5.2124      2.00000
     94      -5.1964      2.00000
     95      -5.0997      2.00000
     96      -5.0974      2.00000
     97      -4.8521      2.00000
     98      -4.8306      2.00000
     99      -4.7711      2.00000
    100      -4.7234      2.00000
    101      -4.6762      2.00000
    102      -4.6628      2.00000
    103      -4.6123      2.00000
    104      -4.5614      2.00000
    105      -4.5480      2.00000
    106      -4.5125      2.00000
    107      -4.4852      2.00000
    108      -4.4492      2.00000
    109      -4.2619      2.00000
    110      -4.2407      2.00000
    111      -4.2061      2.00000
    112      -4.2028      2.00000
    113      -4.1598      2.00000
    114      -4.0605      2.00000
    115      -4.0584      2.00000
    116      -4.0022      2.00000
    117      -3.4909      2.00000
    118      -3.2128      2.00000
    119      -3.0641      2.00000
    120      -2.9918      2.00000
    121      -2.6185      2.00000
    122      -2.6129      2.00000
    123      -2.5437      2.00000
    124      -2.5341      2.00000
    125      -2.4466      2.00000
    126      -2.4229      2.00000
    127      -2.4091      2.00000
    128      -2.3029      2.00000
    129      -2.3021      2.00000
    130      -2.2638      2.00000
    131      -2.2496      2.00000
    132      -2.1936      2.00000
    133      -2.1836      2.00000
    134      -2.1645      2.00000
    135      -2.1168      2.00000
    136      -2.1049      2.00000
    137      -2.0175      2.00000
    138      -2.0166      2.00000
    139      -1.9463      2.00000
    140      -1.9217      2.00000
    141      -1.8355      2.00000
    142      -1.8177      2.00000
    143      -1.7749      2.00000
    144      -1.7219      2.00000
    145      -1.4766      2.00000
    146      -1.4474      2.00000
    147      -1.2748      2.00000
    148      -1.2672      2.00000
    149      -1.1787      2.00000
    150      -1.1451      2.00000
    151      -1.0645      2.00000
    152      -1.0283      2.00001
    153      -1.0065      2.00005
    154      -0.8851      2.01509
    155      -0.8639      2.02841
    156      -0.8228      2.06392
    157       3.5482      0.00000
    158       3.5727      0.00000
    159       3.7214      0.00000
    160       3.7604      0.00000
    161       3.8019      0.00000
    162       3.8603      0.00000
    163       3.9231      0.00000
    164       3.9590      0.00000
    165       4.1970      0.00000
    166       4.2070      0.00000
    167       4.2896      0.00000
    168       4.3675      0.00000
    169       4.9106      0.00000
    170       5.3493      0.00000
    171       5.5835      0.00000
    172       5.7683      0.00000
    173       6.0288      0.00000
    174       6.1445      0.00000
    175       6.1577      0.00000
    176       6.3174      0.00000
    177       6.3362      0.00000
    178       6.4095      0.00000
    179       6.5729      0.00000
    180       6.7102      0.00000
    181       6.9491      0.00000
    182       6.9759      0.00000
    183       7.1232      0.00000
    184       7.1964      0.00000
    185       7.6627      0.00000
    186       7.6809      0.00000
    187       7.8120      0.00000
    188       7.9214      0.00000
    189       7.9343      0.00000
    190       8.0561      0.00000
    191       8.0915      0.00000
    192       8.1273      0.00000
    193       8.2225      0.00000
    194       8.2391      0.00000
    195       8.3937      0.00000
    196       8.5065      0.00000
    197       8.5414      0.00000
    198       8.6671      0.00000
    199       8.8129      0.00000
    200       8.8989      0.00000
    201       8.9008      0.00000
    202       9.0837      0.00000
    203       9.1811      0.00000
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    205       9.2538      0.00000
    206       9.4719      0.00000
    207       9.5544      0.00000
    208       9.6825      0.00000
    209       9.7507      0.00000
    210       9.8045      0.00000
    211       9.8845      0.00000
    212       9.9215      0.00000
    213       9.9908      0.00000
    214      10.0906      0.00000
    215      10.1252      0.00000
    216      10.2172      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0174      2.00000
      2     -21.9941      2.00000
      3     -21.9664      2.00000
      4     -21.9528      2.00000
      5     -21.8781      2.00000
      6     -21.8758      2.00000
      7     -21.8425      2.00000
      8     -21.8352      2.00000
      9     -21.8121      2.00000
     10     -21.8013      2.00000
     11     -21.7851      2.00000
     12     -21.7757      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0316      2.00000
     17     -19.7785      2.00000
     18     -19.7496      2.00000
     19     -19.7003      2.00000
     20     -19.6829      2.00000
     21     -19.6025      2.00000
     22     -19.6014      2.00000
     23     -19.5472      2.00000
     24     -19.5450      2.00000
     25     -19.5059      2.00000
     26     -19.5006      2.00000
     27     -19.4686      2.00000
     28     -19.4638      2.00000
     29     -14.4661      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8354      2.00000
     34      -9.8058      2.00000
     35      -9.7556      2.00000
     36      -9.7153      2.00000
     37      -9.6378      2.00000
     38      -9.6262      2.00000
     39      -9.5853      2.00000
     40      -9.5590      2.00000
     41      -9.3849      2.00000
     42      -9.2987      2.00000
     43      -9.2658      2.00000
     44      -9.2203      2.00000
     45      -8.7180      2.00000
     46      -8.7063      2.00000
     47      -8.5847      2.00000
     48      -8.5762      2.00000
     49      -8.4114      2.00000
     50      -8.3600      2.00000
     51      -8.3025      2.00000
     52      -8.2771      2.00000
     53      -8.2107      2.00000
     54      -8.1347      2.00000
     55      -8.1132      2.00000
     56      -7.9869      2.00000
     57      -7.5387      2.00000
     58      -7.5192      2.00000
     59      -7.4927      2.00000
     60      -7.4697      2.00000
     61      -7.3986      2.00000
     62      -7.3758      2.00000
     63      -7.3629      2.00000
     64      -7.3446      2.00000
     65      -7.0980      2.00000
     66      -7.0906      2.00000
     67      -7.0759      2.00000
     68      -7.0473      2.00000
     69      -6.7524      2.00000
     70      -6.6888      2.00000
     71      -6.6776      2.00000
     72      -6.6451      2.00000
     73      -6.5746      2.00000
     74      -6.5546      2.00000
     75      -6.4766      2.00000
     76      -6.4297      2.00000
     77      -6.3223      2.00000
     78      -6.3091      2.00000
     79      -6.2450      2.00000
     80      -6.2017      2.00000
     81      -5.9885      2.00000
     82      -5.9265      2.00000
     83      -5.8112      2.00000
     84      -5.7785      2.00000
     85      -5.6412      2.00000
     86      -5.6085      2.00000
     87      -5.5738      2.00000
     88      -5.5396      2.00000
     89      -5.5033      2.00000
     90      -5.4847      2.00000
     91      -5.4169      2.00000
     92      -5.3653      2.00000
     93      -5.2237      2.00000
     94      -5.1641      2.00000
     95      -5.1189      2.00000
     96      -5.1047      2.00000
     97      -4.8880      2.00000
     98      -4.8298      2.00000
     99      -4.7763      2.00000
    100      -4.7384      2.00000
    101      -4.6966      2.00000
    102      -4.6694      2.00000
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    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4262      2.00000
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    110      -4.2484      2.00000
    111      -4.2409      2.00000
    112      -4.2165      2.00000
    113      -4.1152      2.00000
    114      -4.0408      2.00000
    115      -4.0113      2.00000
    116      -3.8817      2.00000
    117      -3.3344      2.00000
    118      -3.1312      2.00000
    119      -2.9354      2.00000
    120      -2.8812      2.00000
    121      -2.8043      2.00000
    122      -2.7640      2.00000
    123      -2.6224      2.00000
    124      -2.5361      2.00000
    125      -2.4779      2.00000
    126      -2.4234      2.00000
    127      -2.3660      2.00000
    128      -2.3337      2.00000
    129      -2.2975      2.00000
    130      -2.2729      2.00000
    131      -2.2433      2.00000
    132      -2.2124      2.00000
    133      -2.1747      2.00000
    134      -2.1130      2.00000
    135      -2.0782      2.00000
    136      -2.0485      2.00000
    137      -2.0133      2.00000
    138      -1.9910      2.00000
    139      -1.9612      2.00000
    140      -1.9285      2.00000
    141      -1.8613      2.00000
    142      -1.8006      2.00000
    143      -1.7552      2.00000
    144      -1.7386      2.00000
    145      -1.4826      2.00000
    146      -1.4481      2.00000
    147      -1.3475      2.00000
    148      -1.2882      2.00000
    149      -1.2334      2.00000
    150      -1.1692      2.00000
    151      -1.1341      2.00000
    152      -1.1050      2.00000
    153      -0.9556      2.00081
    154      -0.8919      2.01199
    155      -0.8302      2.05804
    156      -0.7745      2.02661
    157       3.5953      0.00000
    158       3.6406      0.00000
    159       3.7017      0.00000
    160       3.7617      0.00000
    161       3.8257      0.00000
    162       3.8756      0.00000
    163       3.9047      0.00000
    164       3.9478      0.00000
    165       4.1306      0.00000
    166       4.2149      0.00000
    167       4.2623      0.00000
    168       4.3311      0.00000
    169       5.0679      0.00000
    170       5.4354      0.00000
    171       5.5032      0.00000
    172       5.7122      0.00000
    173       5.8472      0.00000
    174       5.9909      0.00000
    175       6.0468      0.00000
    176       6.1662      0.00000
    177       6.3458      0.00000
    178       6.3968      0.00000
    179       6.4609      0.00000
    180       6.6037      0.00000
    181       7.0562      0.00000
    182       7.1065      0.00000
    183       7.2682      0.00000
    184       7.3399      0.00000
    185       7.6648      0.00000
    186       7.7633      0.00000
    187       7.8534      0.00000
    188       7.9513      0.00000
    189       8.0369      0.00000
    190       8.0694      0.00000
    191       8.1402      0.00000
    192       8.2210      0.00000
    193       8.3414      0.00000
    194       8.3694      0.00000
    195       8.4287      0.00000
    196       8.4785      0.00000
    197       8.6130      0.00000
    198       8.6650      0.00000
    199       8.8269      0.00000
    200       8.9434      0.00000
    201       9.0515      0.00000
    202       9.1140      0.00000
    203       9.1678      0.00000
    204       9.2748      0.00000
    205       9.3042      0.00000
    206       9.4127      0.00000
    207       9.5101      0.00000
    208       9.5720      0.00000
    209       9.6617      0.00000
    210       9.7462      0.00000
    211       9.8153      0.00000
    212       9.8998      0.00000
    213       9.9867      0.00000
    214      10.0330      0.00000
    215      10.1088      0.00000
    216      10.1512      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0435      2.00000
      2     -22.0051      2.00000
      3     -21.9832      2.00000
      4     -21.9607      2.00000
      5     -21.8562      2.00000
      6     -21.8535      2.00000
      7     -21.8361      2.00000
      8     -21.8296      2.00000
      9     -21.8070      2.00000
     10     -21.7995      2.00000
     11     -21.7814      2.00000
     12     -21.7715      2.00000
     13     -20.0388      2.00000
     14     -20.0341      2.00000
     15     -20.0335      2.00000
     16     -20.0317      2.00000
     17     -19.8040      2.00000
     18     -19.7605      2.00000
     19     -19.7132      2.00000
     20     -19.6912      2.00000
     21     -19.5783      2.00000
     22     -19.5605      2.00000
     23     -19.5502      2.00000
     24     -19.5419      2.00000
     25     -19.5152      2.00000
     26     -19.4886      2.00000
     27     -19.4730      2.00000
     28     -19.4718      2.00000
     29     -14.4674      2.00000
     30     -14.4662      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9210      2.00000
     34      -9.8912      2.00000
     35      -9.8387      2.00000
     36      -9.8100      2.00000
     37      -9.7190      2.00000
     38      -9.6564      2.00000
     39      -9.6425      2.00000
     40      -9.6176      2.00000
     41      -9.2392      2.00000
     42      -9.1815      2.00000
     43      -9.0573      2.00000
     44      -9.0246      2.00000
     45      -8.6123      2.00000
     46      -8.6030      2.00000
     47      -8.5883      2.00000
     48      -8.5783      2.00000
     49      -8.4777      2.00000
     50      -8.4172      2.00000
     51      -8.3002      2.00000
     52      -8.2591      2.00000
     53      -8.2432      2.00000
     54      -8.1906      2.00000
     55      -8.1110      2.00000
     56      -7.9647      2.00000
     57      -7.5915      2.00000
     58      -7.5275      2.00000
     59      -7.4516      2.00000
     60      -7.4184      2.00000
     61      -7.4181      2.00000
     62      -7.3911      2.00000
     63      -7.3869      2.00000
     64      -7.3548      2.00000
     65      -7.1428      2.00000
     66      -7.1297      2.00000
     67      -7.0798      2.00000
     68      -7.0573      2.00000
     69      -6.7839      2.00000
     70      -6.7304      2.00000
     71      -6.6842      2.00000
     72      -6.6362      2.00000
     73      -6.5889      2.00000
     74      -6.5633      2.00000
     75      -6.4223      2.00000
     76      -6.3960      2.00000
     77      -6.3062      2.00000
     78      -6.2465      2.00000
     79      -6.2125      2.00000
     80      -6.1388      2.00000
     81      -5.9828      2.00000
     82      -5.8489      2.00000
     83      -5.8426      2.00000
     84      -5.7272      2.00000
     85      -5.6902      2.00000
     86      -5.6156      2.00000
     87      -5.5824      2.00000
     88      -5.5568      2.00000
     89      -5.5080      2.00000
     90      -5.4913      2.00000
     91      -5.4288      2.00000
     92      -5.4170      2.00000
     93      -5.1949      2.00000
     94      -5.1612      2.00000
     95      -5.1483      2.00000
     96      -5.0746      2.00000
     97      -4.8650      2.00000
     98      -4.8112      2.00000
     99      -4.7858      2.00000
    100      -4.6899      2.00000
    101      -4.6795      2.00000
    102      -4.6265      2.00000
    103      -4.6242      2.00000
    104      -4.5686      2.00000
    105      -4.5651      2.00000
    106      -4.5116      2.00000
    107      -4.4950      2.00000
    108      -4.4376      2.00000
    109      -4.2508      2.00000
    110      -4.2289      2.00000
    111      -4.1595      2.00000
    112      -4.1435      2.00000
    113      -4.1035      2.00000
    114      -4.0448      2.00000
    115      -4.0238      2.00000
    116      -3.9783      2.00000
    117      -3.6306      2.00000
    118      -3.2887      2.00000
    119      -3.2718      2.00000
    120      -3.1072      2.00000
    121      -2.6450      2.00000
    122      -2.6421      2.00000
    123      -2.5920      2.00000
    124      -2.5399      2.00000
    125      -2.4781      2.00000
    126      -2.4319      2.00000
    127      -2.4001      2.00000
    128      -2.3959      2.00000
    129      -2.3098      2.00000
    130      -2.2703      2.00000
    131      -2.2410      2.00000
    132      -2.2002      2.00000
    133      -2.1937      2.00000
    134      -2.1641      2.00000
    135      -2.1445      2.00000
    136      -2.1198      2.00000
    137      -2.0768      2.00000
    138      -2.0134      2.00000
    139      -1.9758      2.00000
    140      -1.8603      2.00000
    141      -1.8551      2.00000
    142      -1.7261      2.00000
    143      -1.6655      2.00000
    144      -1.6592      2.00000
    145      -1.3644      2.00000
    146      -1.2937      2.00000
    147      -1.2856      2.00000
    148      -1.2706      2.00000
    149      -1.1882      2.00000
    150      -1.1798      2.00000
    151      -1.0919      2.00000
    152      -1.0397      2.00001
    153      -0.9923      2.00011
    154      -0.9056      2.00730
    155      -0.8503      2.03977
    156      -0.8218      2.06460
    157       3.6024      0.00000
    158       3.6733      0.00000
    159       3.7482      0.00000
    160       3.8150      0.00000
    161       3.8481      0.00000
    162       3.8714      0.00000
    163       3.9508      0.00000
    164       3.9860      0.00000
    165       4.0918      0.00000
    166       4.1528      0.00000
    167       4.2196      0.00000
    168       4.3336      0.00000
    169       4.8233      0.00000
    170       5.2868      0.00000
    171       5.2947      0.00000
    172       5.6496      0.00000
    173       6.0299      0.00000
    174       6.0919      0.00000
    175       6.2621      0.00000
    176       6.3020      0.00000
    177       6.5868      0.00000
    178       6.6041      0.00000
    179       6.7459      0.00000
    180       6.8539      0.00000
    181       6.9326      0.00000
    182       7.0516      0.00000
    183       7.1397      0.00000
    184       7.2961      0.00000
    185       7.4428      0.00000
    186       7.5844      0.00000
    187       7.6264      0.00000
    188       7.8729      0.00000
    189       7.9653      0.00000
    190       7.9948      0.00000
    191       8.1633      0.00000
    192       8.1972      0.00000
    193       8.3443      0.00000
    194       8.4216      0.00000
    195       8.4650      0.00000
    196       8.5290      0.00000
    197       8.6288      0.00000
    198       8.7013      0.00000
    199       8.7913      0.00000
    200       8.9022      0.00000
    201       9.0015      0.00000
    202       9.1235      0.00000
    203       9.1619      0.00000
    204       9.2237      0.00000
    205       9.2468      0.00000
    206       9.2986      0.00000
    207       9.3239      0.00000
    208       9.5383      0.00000
    209       9.6531      0.00000
    210       9.7177      0.00000
    211       9.9639      0.00000
    212      10.0206      0.00000
    213      10.0675      0.00000
    214      10.0995      0.00000
    215      10.1431      0.00000
    216      10.1595      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0173      2.00000
      2     -21.9942      2.00000
      3     -21.9662      2.00000
      4     -21.9529      2.00000
      5     -21.8779      2.00000
      6     -21.8760      2.00000
      7     -21.8425      2.00000
      8     -21.8354      2.00000
      9     -21.8121      2.00000
     10     -21.8012      2.00000
     11     -21.7851      2.00000
     12     -21.7757      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0316      2.00000
     17     -19.7784      2.00000
     18     -19.7498      2.00000
     19     -19.7001      2.00000
     20     -19.6831      2.00000
     21     -19.6024      2.00000
     22     -19.6014      2.00000
     23     -19.5472      2.00000
     24     -19.5451      2.00000
     25     -19.5061      2.00000
     26     -19.5005      2.00000
     27     -19.4685      2.00000
     28     -19.4639      2.00000
     29     -14.4661      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8354      2.00000
     34      -9.8057      2.00000
     35      -9.7558      2.00000
     36      -9.7153      2.00000
     37      -9.6378      2.00000
     38      -9.6263      2.00000
     39      -9.5852      2.00000
     40      -9.5591      2.00000
     41      -9.3848      2.00000
     42      -9.2988      2.00000
     43      -9.2658      2.00000
     44      -9.2203      2.00000
     45      -8.7178      2.00000
     46      -8.7065      2.00000
     47      -8.5845      2.00000
     48      -8.5764      2.00000
     49      -8.4114      2.00000
     50      -8.3598      2.00000
     51      -8.3027      2.00000
     52      -8.2770      2.00000
     53      -8.2106      2.00000
     54      -8.1347      2.00000
     55      -8.1132      2.00000
     56      -7.9870      2.00000
     57      -7.5386      2.00000
     58      -7.5196      2.00000
     59      -7.4926      2.00000
     60      -7.4694      2.00000
     61      -7.3984      2.00000
     62      -7.3756      2.00000
     63      -7.3632      2.00000
     64      -7.3446      2.00000
     65      -7.0980      2.00000
     66      -7.0908      2.00000
     67      -7.0758      2.00000
     68      -7.0474      2.00000
     69      -6.7523      2.00000
     70      -6.6885      2.00000
     71      -6.6778      2.00000
     72      -6.6446      2.00000
     73      -6.5747      2.00000
     74      -6.5550      2.00000
     75      -6.4766      2.00000
     76      -6.4296      2.00000
     77      -6.3223      2.00000
     78      -6.3087      2.00000
     79      -6.2453      2.00000
     80      -6.2018      2.00000
     81      -5.9885      2.00000
     82      -5.9265      2.00000
     83      -5.8110      2.00000
     84      -5.7785      2.00000
     85      -5.6412      2.00000
     86      -5.6087      2.00000
     87      -5.5737      2.00000
     88      -5.5396      2.00000
     89      -5.5033      2.00000
     90      -5.4847      2.00000
     91      -5.4169      2.00000
     92      -5.3653      2.00000
     93      -5.2237      2.00000
     94      -5.1642      2.00000
     95      -5.1189      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7762      2.00000
    100      -4.7384      2.00000
    101      -4.6967      2.00000
    102      -4.6693      2.00000
    103      -4.6253      2.00000
    104      -4.6130      2.00000
    105      -4.5835      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4262      2.00000
    109      -4.2660      2.00000
    110      -4.2483      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1152      2.00000
    114      -4.0407      2.00000
    115      -4.0114      2.00000
    116      -3.8817      2.00000
    117      -3.3345      2.00000
    118      -3.1312      2.00000
    119      -2.9354      2.00000
    120      -2.8811      2.00000
    121      -2.8042      2.00000
    122      -2.7641      2.00000
    123      -2.6222      2.00000
    124      -2.5358      2.00000
    125      -2.4781      2.00000
    126      -2.4234      2.00000
    127      -2.3661      2.00000
    128      -2.3339      2.00000
    129      -2.2977      2.00000
    130      -2.2731      2.00000
    131      -2.2434      2.00000
    132      -2.2121      2.00000
    133      -2.1745      2.00000
    134      -2.1129      2.00000
    135      -2.0784      2.00000
    136      -2.0487      2.00000
    137      -2.0131      2.00000
    138      -1.9908      2.00000
    139      -1.9609      2.00000
    140      -1.9287      2.00000
    141      -1.8616      2.00000
    142      -1.8002      2.00000
    143      -1.7551      2.00000
    144      -1.7389      2.00000
    145      -1.4825      2.00000
    146      -1.4482      2.00000
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    148      -1.2881      2.00000
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    150      -1.1692      2.00000
    151      -1.1339      2.00000
    152      -1.1052      2.00000
    153      -0.9555      2.00081
    154      -0.8919      2.01201
    155      -0.8302      2.05801
    156      -0.7744      2.02648
    157       3.5954      0.00000
    158       3.6406      0.00000
    159       3.7015      0.00000
    160       3.7618      0.00000
    161       3.8257      0.00000
    162       3.8754      0.00000
    163       3.9049      0.00000
    164       3.9479      0.00000
    165       4.1307      0.00000
    166       4.2148      0.00000
    167       4.2623      0.00000
    168       4.3311      0.00000
    169       5.0680      0.00000
    170       5.4355      0.00000
    171       5.5031      0.00000
    172       5.7122      0.00000
    173       5.8471      0.00000
    174       5.9909      0.00000
    175       6.0466      0.00000
    176       6.1662      0.00000
    177       6.3457      0.00000
    178       6.3972      0.00000
    179       6.4610      0.00000
    180       6.6036      0.00000
    181       7.0564      0.00000
    182       7.1061      0.00000
    183       7.2682      0.00000
    184       7.3399      0.00000
    185       7.6648      0.00000
    186       7.7637      0.00000
    187       7.8534      0.00000
    188       7.9512      0.00000
    189       8.0366      0.00000
    190       8.0692      0.00000
    191       8.1405      0.00000
    192       8.2211      0.00000
    193       8.3413      0.00000
    194       8.3693      0.00000
    195       8.4285      0.00000
    196       8.4791      0.00000
    197       8.6131      0.00000
    198       8.6651      0.00000
    199       8.8266      0.00000
    200       8.9429      0.00000
    201       9.0514      0.00000
    202       9.1141      0.00000
    203       9.1680      0.00000
    204       9.2751      0.00000
    205       9.3037      0.00000
    206       9.4122      0.00000
    207       9.5104      0.00000
    208       9.5720      0.00000
    209       9.6617      0.00000
    210       9.7459      0.00000
    211       9.8154      0.00000
    212       9.8995      0.00000
    213       9.9865      0.00000
    214      10.0339      0.00000
    215      10.1097      0.00000
    216      10.1508      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0392      2.00000
      2     -22.0122      2.00000
      3     -21.9331      2.00000
      4     -21.9315      2.00000
      5     -21.9002      2.00000
      6     -21.8935      2.00000
      7     -21.8296      2.00000
      8     -21.8239      2.00000
      9     -21.8068      2.00000
     10     -21.7990      2.00000
     11     -21.7886      2.00000
     12     -21.7739      2.00000
     13     -20.0365      2.00000
     14     -20.0329      2.00000
     15     -20.0319      2.00000
     16     -20.0317      2.00000
     17     -19.8133      2.00000
     18     -19.7785      2.00000
     19     -19.6555      2.00000
     20     -19.6467      2.00000
     21     -19.6376      2.00000
     22     -19.6326      2.00000
     23     -19.5345      2.00000
     24     -19.5311      2.00000
     25     -19.4986      2.00000
     26     -19.4778      2.00000
     27     -19.4728      2.00000
     28     -19.4710      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4632      2.00000
     32     -14.4627      2.00000
     33      -9.8452      2.00000
     34      -9.7947      2.00000
     35      -9.7739      2.00000
     36      -9.7063      2.00000
     37      -9.6739      2.00000
     38      -9.6378      2.00000
     39      -9.5735      2.00000
     40      -9.5265      2.00000
     41      -9.4219      2.00000
     42      -9.2922      2.00000
     43      -9.2446      2.00000
     44      -9.2042      2.00000
     45      -8.7074      2.00000
     46      -8.6969      2.00000
     47      -8.5781      2.00000
     48      -8.5750      2.00000
     49      -8.4447      2.00000
     50      -8.4293      2.00000
     51      -8.2642      2.00000
     52      -8.2583      2.00000
     53      -8.2117      2.00000
     54      -8.1839      2.00000
     55      -8.0539      2.00000
     56      -7.9377      2.00000
     57      -7.5541      2.00000
     58      -7.5181      2.00000
     59      -7.4889      2.00000
     60      -7.4620      2.00000
     61      -7.4230      2.00000
     62      -7.3787      2.00000
     63      -7.3589      2.00000
     64      -7.3423      2.00000
     65      -7.1017      2.00000
     66      -7.0997      2.00000
     67      -7.0729      2.00000
     68      -7.0376      2.00000
     69      -6.7313      2.00000
     70      -6.6752      2.00000
     71      -6.6706      2.00000
     72      -6.6221      2.00000
     73      -6.5953      2.00000
     74      -6.5839      2.00000
     75      -6.4894      2.00000
     76      -6.4870      2.00000
     77      -6.3047      2.00000
     78      -6.3007      2.00000
     79      -6.2250      2.00000
     80      -6.2183      2.00000
     81      -6.0021      2.00000
     82      -5.9205      2.00000
     83      -5.7780      2.00000
     84      -5.7512      2.00000
     85      -5.6539      2.00000
     86      -5.5926      2.00000
     87      -5.5796      2.00000
     88      -5.5472      2.00000
     89      -5.5111      2.00000
     90      -5.4605      2.00000
     91      -5.4115      2.00000
     92      -5.3728      2.00000
     93      -5.2123      2.00000
     94      -5.1965      2.00000
     95      -5.0998      2.00000
     96      -5.0973      2.00000
     97      -4.8521      2.00000
     98      -4.8306      2.00000
     99      -4.7711      2.00000
    100      -4.7235      2.00000
    101      -4.6762      2.00000
    102      -4.6629      2.00000
    103      -4.6123      2.00000
    104      -4.5614      2.00000
    105      -4.5480      2.00000
    106      -4.5125      2.00000
    107      -4.4852      2.00000
    108      -4.4492      2.00000
    109      -4.2618      2.00000
    110      -4.2408      2.00000
    111      -4.2062      2.00000
    112      -4.2028      2.00000
    113      -4.1597      2.00000
    114      -4.0605      2.00000
    115      -4.0584      2.00000
    116      -4.0022      2.00000
    117      -3.4909      2.00000
    118      -3.2128      2.00000
    119      -3.0637      2.00000
    120      -2.9921      2.00000
    121      -2.6186      2.00000
    122      -2.6130      2.00000
    123      -2.5437      2.00000
    124      -2.5339      2.00000
    125      -2.4466      2.00000
    126      -2.4230      2.00000
    127      -2.4095      2.00000
    128      -2.3027      2.00000
    129      -2.3022      2.00000
    130      -2.2638      2.00000
    131      -2.2494      2.00000
    132      -2.1935      2.00000
    133      -2.1836      2.00000
    134      -2.1645      2.00000
    135      -2.1168      2.00000
    136      -2.1050      2.00000
    137      -2.0171      2.00000
    138      -2.0165      2.00000
    139      -1.9469      2.00000
    140      -1.9215      2.00000
    141      -1.8354      2.00000
    142      -1.8177      2.00000
    143      -1.7748      2.00000
    144      -1.7220      2.00000
    145      -1.4767      2.00000
    146      -1.4476      2.00000
    147      -1.2748      2.00000
    148      -1.2675      2.00000
    149      -1.1780      2.00000
    150      -1.1452      2.00000
    151      -1.0647      2.00000
    152      -1.0281      2.00001
    153      -1.0066      2.00005
    154      -0.8852      2.01504
    155      -0.8639      2.02844
    156      -0.8228      2.06391
    157       3.5482      0.00000
    158       3.5727      0.00000
    159       3.7213      0.00000
    160       3.7605      0.00000
    161       3.8021      0.00000
    162       3.8602      0.00000
    163       3.9229      0.00000
    164       3.9591      0.00000
    165       4.1970      0.00000
    166       4.2070      0.00000
    167       4.2897      0.00000
    168       4.3674      0.00000
    169       4.9105      0.00000
    170       5.3495      0.00000
    171       5.5835      0.00000
    172       5.7683      0.00000
    173       6.0288      0.00000
    174       6.1441      0.00000
    175       6.1570      0.00000
    176       6.3172      0.00000
    177       6.3363      0.00000
    178       6.4106      0.00000
    179       6.5728      0.00000
    180       6.7105      0.00000
    181       6.9490      0.00000
    182       6.9758      0.00000
    183       7.1233      0.00000
    184       7.1964      0.00000
    185       7.6625      0.00000
    186       7.6810      0.00000
    187       7.8113      0.00000
    188       7.9217      0.00000
    189       7.9335      0.00000
    190       8.0566      0.00000
    191       8.0918      0.00000
    192       8.1275      0.00000
    193       8.2223      0.00000
    194       8.2393      0.00000
    195       8.3937      0.00000
    196       8.5065      0.00000
    197       8.5410      0.00000
    198       8.6674      0.00000
    199       8.8132      0.00000
    200       8.8985      0.00000
    201       8.9010      0.00000
    202       9.0836      0.00000
    203       9.1810      0.00000
    204       9.2039      0.00000
    205       9.2529      0.00000
    206       9.4719      0.00000
    207       9.5546      0.00000
    208       9.6830      0.00000
    209       9.7508      0.00000
    210       9.8049      0.00000
    211       9.8845      0.00000
    212       9.9223      0.00000
    213       9.9909      0.00000
    214      10.0897      0.00000
    215      10.1254      0.00000
    216      10.2166      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0173      2.00000
      2     -21.9942      2.00000
      3     -21.9662      2.00000
      4     -21.9529      2.00000
      5     -21.8780      2.00000
      6     -21.8758      2.00000
      7     -21.8427      2.00000
      8     -21.8352      2.00000
      9     -21.8121      2.00000
     10     -21.8012      2.00000
     11     -21.7851      2.00000
     12     -21.7757      2.00000
     13     -20.0353      2.00000
     14     -20.0332      2.00000
     15     -20.0322      2.00000
     16     -20.0316      2.00000
     17     -19.7784      2.00000
     18     -19.7498      2.00000
     19     -19.7001      2.00000
     20     -19.6831      2.00000
     21     -19.6024      2.00000
     22     -19.6013      2.00000
     23     -19.5473      2.00000
     24     -19.5450      2.00000
     25     -19.5060      2.00000
     26     -19.5005      2.00000
     27     -19.4685      2.00000
     28     -19.4639      2.00000
     29     -14.4661      2.00000
     30     -14.4653      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8354      2.00000
     34      -9.8055      2.00000
     35      -9.7556      2.00000
     36      -9.7157      2.00000
     37      -9.6379      2.00000
     38      -9.6262      2.00000
     39      -9.5852      2.00000
     40      -9.5590      2.00000
     41      -9.3845      2.00000
     42      -9.2985      2.00000
     43      -9.2660      2.00000
     44      -9.2206      2.00000
     45      -8.7178      2.00000
     46      -8.7065      2.00000
     47      -8.5845      2.00000
     48      -8.5765      2.00000
     49      -8.4114      2.00000
     50      -8.3599      2.00000
     51      -8.3025      2.00000
     52      -8.2771      2.00000
     53      -8.2106      2.00000
     54      -8.1348      2.00000
     55      -8.1132      2.00000
     56      -7.9868      2.00000
     57      -7.5385      2.00000
     58      -7.5196      2.00000
     59      -7.4928      2.00000
     60      -7.4696      2.00000
     61      -7.3985      2.00000
     62      -7.3755      2.00000
     63      -7.3630      2.00000
     64      -7.3447      2.00000
     65      -7.0976      2.00000
     66      -7.0909      2.00000
     67      -7.0762      2.00000
     68      -7.0474      2.00000
     69      -6.7522      2.00000
     70      -6.6887      2.00000
     71      -6.6778      2.00000
     72      -6.6449      2.00000
     73      -6.5743      2.00000
     74      -6.5551      2.00000
     75      -6.4766      2.00000
     76      -6.4296      2.00000
     77      -6.3221      2.00000
     78      -6.3091      2.00000
     79      -6.2452      2.00000
     80      -6.2019      2.00000
     81      -5.9885      2.00000
     82      -5.9264      2.00000
     83      -5.8110      2.00000
     84      -5.7787      2.00000
     85      -5.6411      2.00000
     86      -5.6084      2.00000
     87      -5.5738      2.00000
     88      -5.5397      2.00000
     89      -5.5033      2.00000
     90      -5.4847      2.00000
     91      -5.4169      2.00000
     92      -5.3653      2.00000
     93      -5.2238      2.00000
     94      -5.1640      2.00000
     95      -5.1189      2.00000
     96      -5.1046      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7384      2.00000
    101      -4.6967      2.00000
    102      -4.6693      2.00000
    103      -4.6252      2.00000
    104      -4.6129      2.00000
    105      -4.5835      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4262      2.00000
    109      -4.2660      2.00000
    110      -4.2483      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1152      2.00000
    114      -4.0410      2.00000
    115      -4.0110      2.00000
    116      -3.8818      2.00000
    117      -3.3345      2.00000
    118      -3.1311      2.00000
    119      -2.9353      2.00000
    120      -2.8810      2.00000
    121      -2.8043      2.00000
    122      -2.7642      2.00000
    123      -2.6224      2.00000
    124      -2.5358      2.00000
    125      -2.4783      2.00000
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    127      -2.3663      2.00000
    128      -2.3336      2.00000
    129      -2.2977      2.00000
    130      -2.2732      2.00000
    131      -2.2433      2.00000
    132      -2.2122      2.00000
    133      -2.1744      2.00000
    134      -2.1129      2.00000
    135      -2.0782      2.00000
    136      -2.0486      2.00000
    137      -2.0132      2.00000
    138      -1.9911      2.00000
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    140      -1.9284      2.00000
    141      -1.8613      2.00000
    142      -1.8007      2.00000
    143      -1.7550      2.00000
    144      -1.7388      2.00000
    145      -1.4828      2.00000
    146      -1.4481      2.00000
    147      -1.3477      2.00000
    148      -1.2882      2.00000
    149      -1.2333      2.00000
    150      -1.1689      2.00000
    151      -1.1340      2.00000
    152      -1.1052      2.00000
    153      -0.9557      2.00080
    154      -0.8917      2.01206
    155      -0.8303      2.05792
    156      -0.7744      2.02630
    157       3.5954      0.00000
    158       3.6406      0.00000
    159       3.7014      0.00000
    160       3.7619      0.00000
    161       3.8258      0.00000
    162       3.8755      0.00000
    163       3.9047      0.00000
    164       3.9479      0.00000
    165       4.1306      0.00000
    166       4.2149      0.00000
    167       4.2623      0.00000
    168       4.3311      0.00000
    169       5.0679      0.00000
    170       5.4355      0.00000
    171       5.5033      0.00000
    172       5.7121      0.00000
    173       5.8473      0.00000
    174       5.9909      0.00000
    175       6.0467      0.00000
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    177       6.3453      0.00000
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    179       6.4615      0.00000
    180       6.6040      0.00000
    181       7.0560      0.00000
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    183       7.2681      0.00000
    184       7.3402      0.00000
    185       7.6648      0.00000
    186       7.7638      0.00000
    187       7.8528      0.00000
    188       7.9515      0.00000
    189       8.0366      0.00000
    190       8.0694      0.00000
    191       8.1408      0.00000
    192       8.2211      0.00000
    193       8.3412      0.00000
    194       8.3693      0.00000
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    196       8.4789      0.00000
    197       8.6129      0.00000
    198       8.6651      0.00000
    199       8.8269      0.00000
    200       8.9433      0.00000
    201       9.0516      0.00000
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    203       9.1676      0.00000
    204       9.2746      0.00000
    205       9.3039      0.00000
    206       9.4123      0.00000
    207       9.5105      0.00000
    208       9.5719      0.00000
    209       9.6617      0.00000
    210       9.7473      0.00000
    211       9.8147      0.00000
    212       9.8997      0.00000
    213       9.9874      0.00000
    214      10.0336      0.00000
    215      10.1088      0.00000
    216      10.1512      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0174      2.00000
      2     -21.9941      2.00000
      3     -21.9663      2.00000
      4     -21.9528      2.00000
      5     -21.8779      2.00000
      6     -21.8761      2.00000
      7     -21.8425      2.00000
      8     -21.8353      2.00000
      9     -21.8121      2.00000
     10     -21.8012      2.00000
     11     -21.7851      2.00000
     12     -21.7757      2.00000
     13     -20.0353      2.00000
     14     -20.0333      2.00000
     15     -20.0322      2.00000
     16     -20.0316      2.00000
     17     -19.7785      2.00000
     18     -19.7496      2.00000
     19     -19.7002      2.00000
     20     -19.6830      2.00000
     21     -19.6025      2.00000
     22     -19.6014      2.00000
     23     -19.5471      2.00000
     24     -19.5450      2.00000
     25     -19.5059      2.00000
     26     -19.5007      2.00000
     27     -19.4686      2.00000
     28     -19.4638      2.00000
     29     -14.4661      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8355      2.00000
     34      -9.8055      2.00000
     35      -9.7556      2.00000
     36      -9.7158      2.00000
     37      -9.6377      2.00000
     38      -9.6263      2.00000
     39      -9.5852      2.00000
     40      -9.5591      2.00000
     41      -9.3845      2.00000
     42      -9.2985      2.00000
     43      -9.2660      2.00000
     44      -9.2206      2.00000
     45      -8.7180      2.00000
     46      -8.7063      2.00000
     47      -8.5847      2.00000
     48      -8.5762      2.00000
     49      -8.4114      2.00000
     50      -8.3599      2.00000
     51      -8.3025      2.00000
     52      -8.2772      2.00000
     53      -8.2106      2.00000
     54      -8.1348      2.00000
     55      -8.1133      2.00000
     56      -7.9867      2.00000
     57      -7.5384      2.00000
     58      -7.5196      2.00000
     59      -7.4928      2.00000
     60      -7.4695      2.00000
     61      -7.3987      2.00000
     62      -7.3754      2.00000
     63      -7.3632      2.00000
     64      -7.3446      2.00000
     65      -7.0976      2.00000
     66      -7.0907      2.00000
     67      -7.0763      2.00000
     68      -7.0473      2.00000
     69      -6.7523      2.00000
     70      -6.6886      2.00000
     71      -6.6780      2.00000
     72      -6.6447      2.00000
     73      -6.5745      2.00000
     74      -6.5548      2.00000
     75      -6.4769      2.00000
     76      -6.4296      2.00000
     77      -6.3224      2.00000
     78      -6.3088      2.00000
     79      -6.2451      2.00000
     80      -6.2018      2.00000
     81      -5.9885      2.00000
     82      -5.9265      2.00000
     83      -5.8112      2.00000
     84      -5.7785      2.00000
     85      -5.6411      2.00000
     86      -5.6085      2.00000
     87      -5.5738      2.00000
     88      -5.5398      2.00000
     89      -5.5032      2.00000
     90      -5.4847      2.00000
     91      -5.4169      2.00000
     92      -5.3654      2.00000
     93      -5.2237      2.00000
     94      -5.1641      2.00000
     95      -5.1190      2.00000
     96      -5.1046      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7762      2.00000
    100      -4.7384      2.00000
    101      -4.6968      2.00000
    102      -4.6693      2.00000
    103      -4.6252      2.00000
    104      -4.6129      2.00000
    105      -4.5835      2.00000
    106      -4.5139      2.00000
    107      -4.4627      2.00000
    108      -4.4263      2.00000
    109      -4.2660      2.00000
    110      -4.2483      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1151      2.00000
    114      -4.0410      2.00000
    115      -4.0112      2.00000
    116      -3.8818      2.00000
    117      -3.3345      2.00000
    118      -3.1310      2.00000
    119      -2.9353      2.00000
    120      -2.8812      2.00000
    121      -2.8042      2.00000
    122      -2.7640      2.00000
    123      -2.6227      2.00000
    124      -2.5359      2.00000
    125      -2.4784      2.00000
    126      -2.4233      2.00000
    127      -2.3660      2.00000
    128      -2.3337      2.00000
    129      -2.2978      2.00000
    130      -2.2730      2.00000
    131      -2.2433      2.00000
    132      -2.2120      2.00000
    133      -2.1744      2.00000
    134      -2.1129      2.00000
    135      -2.0783      2.00000
    136      -2.0488      2.00000
    137      -2.0133      2.00000
    138      -1.9908      2.00000
    139      -1.9611      2.00000
    140      -1.9287      2.00000
    141      -1.8615      2.00000
    142      -1.8003      2.00000
    143      -1.7549      2.00000
    144      -1.7390      2.00000
    145      -1.4828      2.00000
    146      -1.4483      2.00000
    147      -1.3475      2.00000
    148      -1.2880      2.00000
    149      -1.2333      2.00000
    150      -1.1689      2.00000
    151      -1.1341      2.00000
    152      -1.1052      2.00000
    153      -0.9557      2.00081
    154      -0.8917      2.01208
    155      -0.8303      2.05799
    156      -0.7745      2.02680
    157       3.5954      0.00000
    158       3.6405      0.00000
    159       3.7018      0.00000
    160       3.7618      0.00000
    161       3.8256      0.00000
    162       3.8754      0.00000
    163       3.9050      0.00000
    164       3.9478      0.00000
    165       4.1306      0.00000
    166       4.2148      0.00000
    167       4.2624      0.00000
    168       4.3311      0.00000
    169       5.0679      0.00000
    170       5.4354      0.00000
    171       5.5034      0.00000
    172       5.7121      0.00000
    173       5.8475      0.00000
    174       5.9909      0.00000
    175       6.0466      0.00000
    176       6.1659      0.00000
    177       6.3453      0.00000
    178       6.3966      0.00000
    179       6.4615      0.00000
    180       6.6041      0.00000
    181       7.0563      0.00000
    182       7.1067      0.00000
    183       7.2678      0.00000
    184       7.3400      0.00000
    185       7.6648      0.00000
    186       7.7634      0.00000
    187       7.8531      0.00000
    188       7.9512      0.00000
    189       8.0370      0.00000
    190       8.0693      0.00000
    191       8.1403      0.00000
    192       8.2211      0.00000
    193       8.3414      0.00000
    194       8.3691      0.00000
    195       8.4283      0.00000
    196       8.4796      0.00000
    197       8.6130      0.00000
    198       8.6655      0.00000
    199       8.8261      0.00000
    200       8.9432      0.00000
    201       9.0515      0.00000
    202       9.1141      0.00000
    203       9.1679      0.00000
    204       9.2754      0.00000
    205       9.3039      0.00000
    206       9.4120      0.00000
    207       9.5109      0.00000
    208       9.5717      0.00000
    209       9.6623      0.00000
    210       9.7463      0.00000
    211       9.8147      0.00000
    212       9.8995      0.00000
    213       9.9864      0.00000
    214      10.0340      0.00000
    215      10.1083      0.00000
    216      10.1511      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.570   3.561   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.264  39.663 249.871

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.77: real time    3.77
    STRESS:  cpu time    7.51: real time    7.52
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.94370 -2965.27634 -3818.97315    -0.05098    -0.32728    -0.04412
  Hartree  3196.41571  3661.00059  3275.10522    -0.04368    -0.08694    -0.04412
  E(xc)   -1437.40062 -1435.00125 -1436.87724     0.00001    -0.00126     0.00008
  Local   -3194.87995 -4499.83530 -3309.61828     0.11300     0.35694     0.09080
  n-local  -948.36542  -979.41605  -965.26366     0.00535    -0.00206     0.00009
  augment   313.69408   319.29836   317.86433    -0.00206     0.00080     0.00001
  Kinetic  5261.18649  5254.23588  5293.36072    -0.03672     0.11589    -0.00498
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.90034     0.19963     0.79168    -0.01509     0.05610    -0.00225
  in kB       1.88774     0.41856     1.65991    -0.03165     0.11763    -0.00471
  external pressure =        1.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.319E-03 0.295E-04 -.742E-04
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.154E-03 -.145E-03 -.559E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.134E-03 -.121E-04 0.140E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.206E-03 0.204E-03 -.469E-04
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   -.242E-03 0.207E-03 0.187E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.672E-04 -.486E-05 -.140E-03
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.911E+02 0.117E+03   0.392E+02 -.746E+01 -.117E+02   0.836E-04 0.124E-03 -.461E-04
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.150E-03 -.324E-03 -.381E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.692E-04 -.264E-05 -.212E-03
   0.758E+02 0.890E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.194E+02   0.217E-03 0.733E-03 -.171E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.795E-04 -.165E-03 -.195E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.430E-03 0.122E-03 -.648E-04
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.466E-04 0.826E-04 -.293E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.160E-03 0.221E-03 0.140E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.726E-04 -.208E-04 -.155E-03
   0.642E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.380E-03 0.137E-03 -.996E-04
   -.819E+02 -.160E+03 -.483E+01   0.913E+02 0.183E+03 -.287E+02   -.932E+01 -.229E+02 0.335E+02   0.298E-03 0.394E-03 -.743E-03
   0.820E+02 0.160E+03 -.485E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.497E-05 -.244E-03 -.605E-03
   -.820E+02 0.160E+03 -.483E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.403E-04 -.344E-03 -.256E-04
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.664E-04 0.209E-03 -.523E-03
   0.998E+01 -.161E+03 0.414E+01   -.198E+02 0.186E+03 0.297E+02   0.982E+01 -.244E+02 -.338E+02   -.313E-03 -.140E-02 0.216E-02
   -.996E+01 0.161E+03 0.412E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   0.720E-04 -.351E-03 0.693E-04
   0.995E+01 0.161E+03 0.414E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   -.238E-03 -.205E-03 0.528E-03
   -.995E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   0.150E-03 0.229E-03 -.636E-04
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   -.193E-03 0.190E-03 0.191E-04
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.115E-03 -.159E-03 -.605E-04
   -.587E+02 -.811E+02 0.410E+02   0.631E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.449E-04 0.125E-03 0.398E-04
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.472E-04 0.636E-04 0.173E-05
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   -.724E-04 0.487E-04 -.259E-03
   -.425E+02 -.387E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.301E+01 -.343E+01 -.637E+01   0.594E-04 0.140E-04 -.299E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.120E-03 -.126E-03 -.194E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.157E-03 0.813E-04 -.120E-03
   -.271E+02 0.110E+03 -.435E+01   0.274E+02 -.118E+03 0.421E+01   -.294E+00 0.777E+01 0.171E+00   0.104E-03 -.343E-02 0.207E-02
   0.271E+02 -.110E+03 -.469E+01   -.274E+02 0.118E+03 0.454E+01   0.289E+00 -.777E+01 0.151E+00   0.500E-04 -.328E-03 -.814E-04
   -.271E+02 -.110E+03 -.467E+01   0.274E+02 0.118E+03 0.452E+01   -.289E+00 -.777E+01 0.151E+00   -.948E-04 -.430E-04 0.193E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   0.207E-04 0.780E-04 -.162E-03
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.146E-04 0.581E-05 -.559E-04
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.316E+01 -.372E+01 0.292E+01   0.402E-04 0.226E-05 0.207E-04
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.408E-04 0.424E-04 -.273E-04
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.180E-04 -.366E-04 -.130E-04
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.616E-04 -.164E-04 -.326E-04
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.367E-05 0.139E-05 -.748E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.881E-04 -.197E-05 -.618E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.165E-05 0.161E-04 -.879E-05
   -.714E+01 0.547E+02 -.629E+00   0.746E+01 -.604E+02 0.537E+00   -.310E+00 0.570E+01 0.460E-01   0.310E-04 0.109E-04 0.391E-03
   0.709E+01 -.548E+02 -.746E+00   -.740E+01 0.604E+02 0.648E+00   0.312E+00 -.569E+01 0.946E-01   0.487E-05 0.781E-05 -.365E-04
   -.709E+01 -.548E+02 -.742E+00   0.740E+01 0.604E+02 0.644E+00   -.312E+00 -.569E+01 0.946E-01   -.232E-04 0.842E-04 0.670E-04
   0.709E+01 0.548E+02 -.745E+00   -.740E+01 -.604E+02 0.647E+00   0.312E+00 0.569E+01 0.946E-01   -.309E-05 -.330E-04 -.458E-04
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.332E-04 -.403E-04 0.431E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.334E-05 -.194E-04 -.595E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.305E-04 0.364E-03 0.969E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.794E-05 0.608E-04 -.499E-04
   0.360E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.130E-04 -.276E-05 0.537E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.138E-04 0.126E-04 -.617E-04
   0.360E+01 -.244E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.124E-04 -.376E-04 0.973E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.385E-05 0.876E-05 -.331E-04
   -.389E+02 0.801E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.233E-04 -.391E-04 0.530E-04
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.579E-05 0.174E-05 -.280E-04
   -.389E+02 -.800E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.369E-05 0.636E-04 0.893E-04
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.238E-04 0.788E-05 -.626E-05
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.228E-05 -.730E-04 0.411E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.240E-05 -.202E-04 -.200E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.863E-06 0.871E-04 0.553E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.120E-04 0.505E-04 -.438E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.317E-04 -.733E-05 0.402E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.537E-05 0.717E-05 -.128E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.568E-04 0.819E-04 0.688E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.451E-05 -.124E-04 -.331E-04
   -.511E+02 0.347E+00 0.464E+02   0.561E+02 0.113E+00 -.493E+02   -.495E+01 -.466E+00 0.294E+01   -.175E-03 -.148E-03 0.323E-03
   0.511E+02 -.347E+00 0.463E+02   -.561E+02 -.113E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.199E-04 -.310E-04 -.221E-03
   -.511E+02 -.346E+00 0.464E+02   0.561E+02 -.111E+00 -.493E+02   -.495E+01 0.461E+00 0.294E+01   -.934E-05 0.901E-04 0.382E-03
   0.511E+02 0.347E+00 0.463E+02   -.561E+02 0.113E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.675E-06 0.105E-03 -.157E-03
   0.140E+03 0.201E+02 0.405E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.126E-03 -.197E-03 0.292E-03
   -.140E+03 -.201E+02 0.403E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.178E-05 -.325E-04 -.142E-03
   0.140E+03 -.201E+02 0.406E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.429E-03 0.360E-04 0.234E-03
   -.140E+03 0.201E+02 0.403E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.366E-04 0.642E-04 -.236E-03
   -.310E+02 0.557E+01 -.121E+01   0.304E+02 -.572E+01 0.109E+01   0.642E+00 0.150E+00 0.114E+00   -.628E-04 -.295E-03 -.136E-02
   0.310E+02 -.557E+01 -.119E+01   -.304E+02 0.572E+01 0.107E+01   -.641E+00 -.151E+00 0.117E+00   0.425E-03 -.175E-04 -.125E-02
   -.310E+02 -.555E+01 -.111E+01   0.304E+02 0.570E+01 0.992E+00   0.642E+00 -.146E+00 0.115E+00   0.302E-03 0.821E-04 -.229E-03
   0.310E+02 0.555E+01 -.111E+01   -.303E+02 -.570E+01 0.993E+00   -.643E+00 0.146E+00 0.115E+00   -.276E-03 0.411E-03 -.194E-03
 -----------------------------------------------------------------------------------------------
   0.172E-01 0.941E-03 -.869E+02   -.224E-12 -.382E-12 0.888E-13   -.168E-01 0.263E-02 0.868E+02   0.140E-03 -.336E-02 -.217E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008519      0.000469      0.001740
      5.85174      4.41008      7.77832         0.008425     -0.000920      0.003046
      7.23227      0.58482      2.05292        -0.007736     -0.001327      0.002808
      1.49040      7.06570      7.77832         0.008302      0.000793      0.002285
      1.17849      1.78907      2.03720        -0.002299      0.006354      0.002137
      7.54419      5.86146      7.76259         0.001874     -0.006413      0.002773
      5.53982      2.03619      2.03720        -0.000703     -0.006929      0.002287
      3.18285      5.61433      7.76259         0.001907      0.006434      0.002005
      3.88750      5.58035      0.47905        -0.001536      0.001230     -0.001529
      4.83517      2.07017      6.20445         0.000249     -0.000701     -0.001763
      8.24884      5.89543      0.47905        -0.001332     -0.001299     -0.000757
      0.47384      1.75509      6.20445         0.001832      0.001314     -0.001671
      2.19921      7.04183      0.44383         0.003066     -0.000508     -0.001042
      6.52346      0.60869      6.16923        -0.003832      0.001463     -0.000386
      6.56055      4.43396      0.44383         0.002935      0.000541     -0.000310
      2.16213      3.21657      6.16923        -0.002816     -0.000335     -0.001523
      4.95944      4.93485      3.06032        -0.001728     -0.028764     -0.000827
      3.76324      2.71567      8.78572        -0.001927      0.004459     -0.006489
      0.59810      6.54093      3.06032         0.001975      0.004473     -0.005915
      8.12457      1.10959      8.78572        -0.002027     -0.004451     -0.006062
      4.40000      4.87738      5.22096        -0.006560      0.017946      0.008502
      4.32268      2.77314     10.94636        -0.000030      0.006485      0.002105
      0.03866      6.59841      5.22096        -0.000119      0.006324      0.002929
      8.68401      1.05212     10.94636         0.000127     -0.006369      0.001459
      2.37244      2.12406      1.73943         0.015061     -0.015989     -0.014007
      6.35023      5.52646      7.46483        -0.014535      0.016345     -0.013821
      6.73378      1.70120      1.73943         0.012768      0.017446     -0.013810
      1.98889      5.94933      7.46483        -0.014312     -0.016350     -0.014062
      2.81168      6.04831      0.95156        -0.005684     -0.007110      0.013403
      5.91099      1.60222      6.67695         0.007450      0.005842      0.013303
      7.17302      5.42748      0.95156        -0.005435      0.007059      0.012991
      1.54966      2.22304      6.67695         0.005209     -0.007630      0.013220
      4.70718      4.30298      4.13649         0.002323      0.017383      0.036368
      4.01549      3.34754      9.86189         0.000876     -0.014458      0.005479
      0.34584      7.17281      4.13649        -0.000822     -0.014494      0.005227
      8.37683      0.47772      9.86189         0.000821      0.014497      0.005338
      2.98832      1.39735      1.17067        -0.000986      0.002237      0.001031
      5.73435      6.25318      6.89606         0.000875     -0.002313      0.001024
      7.34966      2.42791      1.17067        -0.000880     -0.002231      0.001105
      1.37301      5.22261      6.89606         0.000988      0.002210      0.001035
      2.37727      5.57205      1.85315         0.000273      0.001118     -0.000552
      6.34540      2.07847      7.57855        -0.000505     -0.001140     -0.000501
      6.73861      5.90374      1.85315         0.000440     -0.001064     -0.000583
      1.98406      1.74679      7.57855        -0.000296      0.001119     -0.000541
      4.76269      3.19589      4.12186         0.006976     -0.002251     -0.043702
      3.95998      4.45464      9.83976         0.000176     -0.000980     -0.001264
      0.40136      0.62937      4.11436        -0.000193     -0.000970     -0.001261
      8.32132      7.02115      9.83976         0.000174      0.000970     -0.001280
      0.71609      4.85159      3.46300        -0.000735      0.002374      0.001404
      8.00658      2.79893      9.18840         0.000763     -0.002418      0.001398
      5.07743      6.62420      3.46300        -0.000855     -0.000502      0.002470
      3.64524      1.02633      9.18840         0.000709      0.002418      0.001417
      0.74117      3.15247      3.13074        -0.002825      0.007563      0.007791
      7.98150      4.49805      8.85614         0.002807     -0.007519      0.007790
      5.10251      0.67279      3.13074        -0.002762     -0.006943      0.007455
      3.62016      6.97773      8.85614         0.002748      0.007453      0.007718
      1.38574      3.72703      4.60455        -0.002744      0.002742     -0.007036
      7.33694      3.92350     10.32994         0.002717     -0.002706     -0.006958
      5.74708      0.09823      4.60455        -0.002666     -0.002943     -0.007119
      2.97560      7.55229     10.32994         0.002700      0.002694     -0.006951
      7.95018      4.68042      4.99747         0.003642     -0.003860     -0.001580
      0.77249      2.97011     10.72287        -0.003625      0.003831     -0.001571
      3.58884      6.79537      4.99747         0.003970      0.003078     -0.001333
      5.13383      0.85515     10.72287        -0.003587     -0.003821     -0.001567
      8.13240      3.03149      5.17369        -0.000551      0.006823     -0.003902
      0.59027      4.61903     10.89909         0.000660     -0.006786     -0.003875
      3.77106      0.79377      5.17369        -0.000830     -0.007222     -0.004079
      4.95161      6.85675     10.89909         0.000651      0.006778     -0.003905
      0.63090      3.88174      3.88237         0.009341     -0.005375     -0.001342
      8.09177      3.76879      9.60776        -0.009187      0.005321     -0.001360
      4.99224      7.59405      3.88237         0.009197      0.004037     -0.001854
      3.73043      0.05648      9.60776        -0.009283     -0.005304     -0.001201
      8.04581      3.79255      4.47702        -0.010724     -0.004111      0.003242
      0.67686      3.85797     10.20242         0.010450      0.004123      0.003595
      3.68447      0.03271      4.47702        -0.010778      0.004803      0.003605
      5.03820      7.61781     10.20242         0.010561     -0.004113      0.003163
      4.72373      3.82033      1.26521         0.000649     -0.000907     -0.000840
      3.99894      3.83020      6.99060        -0.000900      0.000996     -0.001448
      0.36239      0.00493      1.26521         0.000409     -0.000420     -0.001440
      8.36028      7.64559      6.99060        -0.000210      0.000405     -0.001629
 -----------------------------------------------------------------------------------
    total drift:                                0.000527      0.000206     -0.156833


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62173818 eV

  energy  without entropy=     -482.63897880  energy(sigma->0) =     -482.62748506

 d Force = 0.6709118E-03[-0.345E-03, 0.169E-02]  d Energy = 0.6608023E-03 0.101E-04
 d Force =-0.4457466E+00[-0.449E+00,-0.442E+00]  d Ewald  =-0.4457489E+00 0.230E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  42/ 66
  Displacement:        1/  2
  Total:              83/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.92: real time    0.93
     LOOP+:  cpu time   40.53: real time   40.62


----------------------------------------- Iteration   85(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.01
     EDDAV:  cpu time    4.91: real time    4.92
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.01: real time    5.01

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) :-0.7485201E-04  (-0.5370705E-02)
 number of electron     312.0020657 magnetization 
 augmentation part       51.5867960 magnetization 

 Broyden mixing:
  rms(total) = 0.82294E-02    rms(broyden)= 0.82127E-02
  rms(prec ) = 0.92292E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10074956
  -Hartree energ DENC   =    -10132.53601136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33502335
  PAW double counting   =     28141.91170608   -28903.05207994
  entropy T*S    EENTRO =         0.01723842
  eigenvalues    EBANDS =     -2544.58613874
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62181328 eV

  energy without entropy =     -482.63905170  energy(sigma->0) =     -482.62755942


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   85(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.42: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.51

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.1686899E-04  (-0.2878683E-04)
 number of electron     312.0020656 magnetization 
 augmentation part       51.5868122 magnetization 

 Broyden mixing:
  rms(total) = 0.48420E-02    rms(broyden)= 0.48402E-02
  rms(prec ) = 0.53973E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2920
  2.2920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10074956
  -Hartree energ DENC   =    -10132.53201567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33470065
  PAW double counting   =     28141.85489929   -28902.99515421
  entropy T*S    EENTRO =         0.01723853
  eigenvalues    EBANDS =     -2544.58991393
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62179641 eV

  energy without entropy =     -482.63903494  energy(sigma->0) =     -482.62754259


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   85(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.35: real time    5.36
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.43: real time    5.44

 eigenvalue-minimisations  :  4368
 total energy-change (2. order) : 0.1039323E-04  (-0.7288129E-05)
 number of electron     312.0020656 magnetization 
 augmentation part       51.5868115 magnetization 

 Broyden mixing:
  rms(total) = 0.59798E-03    rms(broyden)= 0.59713E-03
  rms(prec ) = 0.73765E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6854
  1.0181  2.3526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10074956
  -Hartree energ DENC   =    -10132.53064229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33459586
  PAW double counting   =     28141.81814337   -28902.95841452
  entropy T*S    EENTRO =         0.01723924
  eigenvalues    EBANDS =     -2544.59115659
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62178602 eV

  energy without entropy =     -482.63902525  energy(sigma->0) =     -482.62753243


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   85(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.50: real time    5.50
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.53: real time    5.55

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) :-0.1909302E-06  (-0.5914259E-06)
 number of electron     312.0020656 magnetization 
 augmentation part       51.5868115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10074956
  -Hartree energ DENC   =    -10132.53096628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33463930
  PAW double counting   =     28141.81481475   -28902.95514278
  entropy T*S    EENTRO =         0.01723903
  eigenvalues    EBANDS =     -2544.59081914
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62178621 eV

  energy without entropy =     -482.63902524  energy(sigma->0) =     -482.62753255


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8695
   2-  1s   -505.8694
   3-  1s   -505.8699
   4-  1s   -505.8695
   5-  1s   -506.0270
   6-  1s   -506.0270
   7-  1s   -506.0283
   8-  1s   -506.0274
   9-  1s   -506.0318
  10-  1s   -506.0303
  11-  1s   -506.0319
  12-  1s   -506.0320
  13-  1s   -506.1468
  14-  1s   -506.1460
  15-  1s   -506.1468
  16-  1s   -506.1469
  17-  1s   -505.9703
  18-  1s   -505.9740
  19-  1s   -505.9740
  20-  1s   -505.9740
  21-  1s   -505.9213
  22-  1s   -505.9162
  23-  1s   -505.9163
  24-  1s   -505.9163
  25-  1s   -267.2575
  26-  1s   -267.2574
  27-  1s   -267.2583
  28-  1s   -267.2576
  29-  1s   -267.3739
  30-  1s   -267.3727
  31-  1s   -267.3739
  32-  1s   -267.3740
  33-  1s   -267.2763
  34-  1s   -267.2751
  35-  1s   -267.2751
  36-  1s   -267.2751
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3145
  70-  1s   -378.3144
  71-  1s   -378.3137
  72-  1s   -378.3144
  73-  1s   -376.6142
  74-  1s   -376.6139
  75-  1s   -376.6144
  76-  1s   -376.6139
  77-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5718  3p    -77.7692
     
  78-  1s  -9518.5433  2s  -1151.9874  2p   -997.6376  3s   -123.5718  3p    -77.7691
     
  79-  1s  -9518.5433  2s  -1151.9873  2p   -997.6376  3s   -123.5717  3p    -77.7691
     
  80-  1s  -9518.5432  2s  -1151.9872  2p   -997.6375  3s   -123.5716  3p    -77.7690
     

 E-fermi :  -0.6834     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0694      2.00000
      2     -22.0257      2.00000
      3     -21.9415      2.00000
      4     -21.9395      2.00000
      5     -21.8685      2.00000
      6     -21.8678      2.00000
      7     -21.8352      2.00000
      8     -21.8231      2.00000
      9     -21.8087      2.00000
     10     -21.7903      2.00000
     11     -21.7846      2.00000
     12     -21.7675      2.00000
     13     -20.0415      2.00000
     14     -20.0344      2.00000
     15     -20.0316      2.00000
     16     -20.0311      2.00000
     17     -19.8456      2.00000
     18     -19.7948      2.00000
     19     -19.6582      2.00000
     20     -19.6538      2.00000
     21     -19.5995      2.00000
     22     -19.5812      2.00000
     23     -19.5562      2.00000
     24     -19.5426      2.00000
     25     -19.5184      2.00000
     26     -19.4685      2.00000
     27     -19.4676      2.00000
     28     -19.4653      2.00000
     29     -14.4693      2.00000
     30     -14.4683      2.00000
     31     -14.4616      2.00000
     32     -14.4608      2.00000
     33      -9.9369      2.00000
     34      -9.8828      2.00000
     35      -9.8638      2.00000
     36      -9.8053      2.00000
     37      -9.7417      2.00000
     38      -9.6710      2.00000
     39      -9.5969      2.00000
     40      -9.5915      2.00000
     41      -9.2702      2.00000
     42      -9.1524      2.00000
     43      -9.1302      2.00000
     44      -9.0392      2.00000
     45      -8.5981      2.00000
     46      -8.5966      2.00000
     47      -8.5916      2.00000
     48      -8.5706      2.00000
     49      -8.5227      2.00000
     50      -8.5219      2.00000
     51      -8.2618      2.00000
     52      -8.2451      2.00000
     53      -8.2318      2.00000
     54      -8.2245      2.00000
     55      -7.8154      2.00000
     56      -7.6447      2.00000
     57      -7.6279      2.00000
     58      -7.6090      2.00000
     59      -7.5384      2.00000
     60      -7.4427      2.00000
     61      -7.4293      2.00000
     62      -7.4197      2.00000
     63      -7.3523      2.00000
     64      -7.3362      2.00000
     65      -7.1526      2.00000
     66      -7.1367      2.00000
     67      -7.1293      2.00000
     68      -7.0485      2.00000
     69      -6.8060      2.00000
     70      -6.7700      2.00000
     71      -6.7393      2.00000
     72      -6.7286      2.00000
     73      -6.6529      2.00000
     74      -6.5491      2.00000
     75      -6.4857      2.00000
     76      -6.3975      2.00000
     77      -6.2659      2.00000
     78      -6.2069      2.00000
     79      -6.1104      2.00000
     80      -6.0830      2.00000
     81      -6.0537      2.00000
     82      -5.9078      2.00000
     83      -5.7574      2.00000
     84      -5.7158      2.00000
     85      -5.6812      2.00000
     86      -5.5978      2.00000
     87      -5.5753      2.00000
     88      -5.5552      2.00000
     89      -5.4953      2.00000
     90      -5.4483      2.00000
     91      -5.4180      2.00000
     92      -5.4026      2.00000
     93      -5.3017      2.00000
     94      -5.2338      2.00000
     95      -5.1432      2.00000
     96      -5.0658      2.00000
     97      -4.9867      2.00000
     98      -4.9594      2.00000
     99      -4.8247      2.00000
    100      -4.7699      2.00000
    101      -4.7550      2.00000
    102      -4.6332      2.00000
    103      -4.5853      2.00000
    104      -4.5693      2.00000
    105      -4.5183      2.00000
    106      -4.4822      2.00000
    107      -4.4394      2.00000
    108      -4.4192      2.00000
    109      -4.2607      2.00000
    110      -4.2432      2.00000
    111      -4.2038      2.00000
    112      -4.1355      2.00000
    113      -4.0993      2.00000
    114      -3.8961      2.00000
    115      -3.7724      2.00000
    116      -3.7673      2.00000
    117      -3.7466      2.00000
    118      -3.3498      2.00000
    119      -2.9818      2.00000
    120      -2.8442      2.00000
    121      -2.8105      2.00000
    122      -2.7219      2.00000
    123      -2.6722      2.00000
    124      -2.6624      2.00000
    125      -2.5901      2.00000
    126      -2.5055      2.00000
    127      -2.4763      2.00000
    128      -2.4439      2.00000
    129      -2.3614      2.00000
    130      -2.3134      2.00000
    131      -2.2921      2.00000
    132      -2.2897      2.00000
    133      -2.2029      2.00000
    134      -2.1682      2.00000
    135      -2.1078      2.00000
    136      -2.0874      2.00000
    137      -2.0760      2.00000
    138      -2.0561      2.00000
    139      -1.8704      2.00000
    140      -1.8645      2.00000
    141      -1.8266      2.00000
    142      -1.6534      2.00000
    143      -1.6415      2.00000
    144      -1.6303      2.00000
    145      -1.3526      2.00000
    146      -1.3063      2.00000
    147      -1.3059      2.00000
    148      -1.2426      2.00000
    149      -1.2415      2.00000
    150      -1.2143      2.00000
    151      -1.1648      2.00000
    152      -1.0577      2.00000
    153      -1.0275      2.00001
    154      -0.8158      2.06825
    155      -0.7470      1.87086
    156      -0.6972      1.23150
    157       3.5928      0.00000
    158       3.6316      0.00000
    159       3.6915      0.00000
    160       3.7629      0.00000
    161       3.7822      0.00000
    162       3.8889      0.00000
    163       4.0247      0.00000
    164       4.0734      0.00000
    165       4.1127      0.00000
    166       4.1256      0.00000
    167       4.2115      0.00000
    168       4.3916      0.00000
    169       4.6193      0.00000
    170       5.1041      0.00000
    171       5.7015      0.00000
    172       5.8614      0.00000
    173       6.0742      0.00000
    174       6.1389      0.00000
    175       6.3197      0.00000
    176       6.3984      0.00000
    177       6.5794      0.00000
    178       6.5966      0.00000
    179       6.7145      0.00000
    180       6.7664      0.00000
    181       6.8681      0.00000
    182       7.1124      0.00000
    183       7.1320      0.00000
    184       7.4113      0.00000
    185       7.4693      0.00000
    186       7.6089      0.00000
    187       7.7296      0.00000
    188       7.7431      0.00000
    189       7.8675      0.00000
    190       7.9213      0.00000
    191       8.0117      0.00000
    192       8.2312      0.00000
    193       8.2321      0.00000
    194       8.2648      0.00000
    195       8.3171      0.00000
    196       8.4372      0.00000
    197       8.5588      0.00000
    198       8.7081      0.00000
    199       8.7355      0.00000
    200       8.7646      0.00000
    201       8.9241      0.00000
    202       9.0865      0.00000
    203       9.2598      0.00000
    204       9.2760      0.00000
    205       9.2804      0.00000
    206       9.3795      0.00000
    207       9.4440      0.00000
    208       9.5967      0.00000
    209       9.7442      0.00000
    210       9.7466      0.00000
    211       9.7597      0.00000
    212       9.9043      0.00000
    213       9.9972      0.00000
    214      10.1729      0.00000
    215      10.1805      0.00000
    216      10.1921      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0431      2.00000
      2     -22.0045      2.00000
      3     -21.9827      2.00000
      4     -21.9601      2.00000
      5     -21.8563      2.00000
      6     -21.8538      2.00000
      7     -21.8361      2.00000
      8     -21.8297      2.00000
      9     -21.8072      2.00000
     10     -21.7999      2.00000
     11     -21.7818      2.00000
     12     -21.7718      2.00000
     13     -20.0387      2.00000
     14     -20.0340      2.00000
     15     -20.0334      2.00000
     16     -20.0317      2.00000
     17     -19.8036      2.00000
     18     -19.7600      2.00000
     19     -19.7127      2.00000
     20     -19.6906      2.00000
     21     -19.5784      2.00000
     22     -19.5608      2.00000
     23     -19.5502      2.00000
     24     -19.5419      2.00000
     25     -19.5154      2.00000
     26     -19.4892      2.00000
     27     -19.4735      2.00000
     28     -19.4720      2.00000
     29     -14.4673      2.00000
     30     -14.4662      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9208      2.00000
     34      -9.8908      2.00000
     35      -9.8384      2.00000
     36      -9.8097      2.00000
     37      -9.7194      2.00000
     38      -9.6566      2.00000
     39      -9.6428      2.00000
     40      -9.6179      2.00000
     41      -9.2393      2.00000
     42      -9.1816      2.00000
     43      -9.0574      2.00000
     44      -9.0247      2.00000
     45      -8.6120      2.00000
     46      -8.6027      2.00000
     47      -8.5881      2.00000
     48      -8.5780      2.00000
     49      -8.4773      2.00000
     50      -8.4171      2.00000
     51      -8.2998      2.00000
     52      -8.2588      2.00000
     53      -8.2432      2.00000
     54      -8.1907      2.00000
     55      -8.1112      2.00000
     56      -7.9647      2.00000
     57      -7.5912      2.00000
     58      -7.5273      2.00000
     59      -7.4519      2.00000
     60      -7.4186      2.00000
     61      -7.4182      2.00000
     62      -7.3911      2.00000
     63      -7.3868      2.00000
     64      -7.3548      2.00000
     65      -7.1428      2.00000
     66      -7.1296      2.00000
     67      -7.0799      2.00000
     68      -7.0574      2.00000
     69      -6.7838      2.00000
     70      -6.7304      2.00000
     71      -6.6841      2.00000
     72      -6.6360      2.00000
     73      -6.5884      2.00000
     74      -6.5625      2.00000
     75      -6.4222      2.00000
     76      -6.3955      2.00000
     77      -6.3063      2.00000
     78      -6.2465      2.00000
     79      -6.2126      2.00000
     80      -6.1387      2.00000
     81      -5.9828      2.00000
     82      -5.8487      2.00000
     83      -5.8426      2.00000
     84      -5.7269      2.00000
     85      -5.6902      2.00000
     86      -5.6156      2.00000
     87      -5.5824      2.00000
     88      -5.5566      2.00000
     89      -5.5082      2.00000
     90      -5.4914      2.00000
     91      -5.4290      2.00000
     92      -5.4174      2.00000
     93      -5.1949      2.00000
     94      -5.1612      2.00000
     95      -5.1484      2.00000
     96      -5.0746      2.00000
     97      -4.8651      2.00000
     98      -4.8112      2.00000
     99      -4.7859      2.00000
    100      -4.6901      2.00000
    101      -4.6795      2.00000
    102      -4.6266      2.00000
    103      -4.6242      2.00000
    104      -4.5686      2.00000
    105      -4.5652      2.00000
    106      -4.5116      2.00000
    107      -4.4950      2.00000
    108      -4.4376      2.00000
    109      -4.2508      2.00000
    110      -4.2289      2.00000
    111      -4.1596      2.00000
    112      -4.1437      2.00000
    113      -4.1035      2.00000
    114      -4.0448      2.00000
    115      -4.0238      2.00000
    116      -3.9784      2.00000
    117      -3.6305      2.00000
    118      -3.2885      2.00000
    119      -3.2716      2.00000
    120      -3.1067      2.00000
    121      -2.6451      2.00000
    122      -2.6419      2.00000
    123      -2.5920      2.00000
    124      -2.5397      2.00000
    125      -2.4780      2.00000
    126      -2.4318      2.00000
    127      -2.3997      2.00000
    128      -2.3955      2.00000
    129      -2.3099      2.00000
    130      -2.2704      2.00000
    131      -2.2416      2.00000
    132      -2.2005      2.00000
    133      -2.1937      2.00000
    134      -2.1640      2.00000
    135      -2.1447      2.00000
    136      -2.1197      2.00000
    137      -2.0770      2.00000
    138      -2.0134      2.00000
    139      -1.9756      2.00000
    140      -1.8602      2.00000
    141      -1.8551      2.00000
    142      -1.7261      2.00000
    143      -1.6655      2.00000
    144      -1.6594      2.00000
    145      -1.3644      2.00000
    146      -1.2942      2.00000
    147      -1.2857      2.00000
    148      -1.2709      2.00000
    149      -1.1883      2.00000
    150      -1.1799      2.00000
    151      -1.0919      2.00000
    152      -1.0400      2.00001
    153      -0.9926      2.00011
    154      -0.9056      2.00731
    155      -0.8505      2.03962
    156      -0.8219      2.06462
    157       3.6026      0.00000
    158       3.6733      0.00000
    159       3.7487      0.00000
    160       3.8152      0.00000
    161       3.8478      0.00000
    162       3.8715      0.00000
    163       3.9511      0.00000
    164       3.9863      0.00000
    165       4.0916      0.00000
    166       4.1526      0.00000
    167       4.2193      0.00000
    168       4.3333      0.00000
    169       4.8233      0.00000
    170       5.2868      0.00000
    171       5.2946      0.00000
    172       5.6496      0.00000
    173       6.0301      0.00000
    174       6.0919      0.00000
    175       6.2622      0.00000
    176       6.3021      0.00000
    177       6.5859      0.00000
    178       6.6036      0.00000
    179       6.7459      0.00000
    180       6.8538      0.00000
    181       6.9321      0.00000
    182       7.0516      0.00000
    183       7.1395      0.00000
    184       7.2955      0.00000
    185       7.4430      0.00000
    186       7.5847      0.00000
    187       7.6263      0.00000
    188       7.8728      0.00000
    189       7.9653      0.00000
    190       7.9948      0.00000
    191       8.1633      0.00000
    192       8.1974      0.00000
    193       8.3444      0.00000
    194       8.4214      0.00000
    195       8.4651      0.00000
    196       8.5281      0.00000
    197       8.6289      0.00000
    198       8.7016      0.00000
    199       8.7915      0.00000
    200       8.9025      0.00000
    201       9.0016      0.00000
    202       9.1239      0.00000
    203       9.1620      0.00000
    204       9.2239      0.00000
    205       9.2472      0.00000
    206       9.2975      0.00000
    207       9.3233      0.00000
    208       9.5387      0.00000
    209       9.6530      0.00000
    210       9.7172      0.00000
    211       9.9651      0.00000
    212      10.0208      0.00000
    213      10.0673      0.00000
    214      10.0995      0.00000
    215      10.1430      0.00000
    216      10.1582      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0387      2.00000
      2     -22.0115      2.00000
      3     -21.9324      2.00000
      4     -21.9308      2.00000
      5     -21.9007      2.00000
      6     -21.8938      2.00000
      7     -21.8296      2.00000
      8     -21.8240      2.00000
      9     -21.8071      2.00000
     10     -21.7994      2.00000
     11     -21.7891      2.00000
     12     -21.7742      2.00000
     13     -20.0364      2.00000
     14     -20.0328      2.00000
     15     -20.0318      2.00000
     16     -20.0317      2.00000
     17     -19.8129      2.00000
     18     -19.7779      2.00000
     19     -19.6554      2.00000
     20     -19.6461      2.00000
     21     -19.6375      2.00000
     22     -19.6328      2.00000
     23     -19.5345      2.00000
     24     -19.5310      2.00000
     25     -19.4990      2.00000
     26     -19.4783      2.00000
     27     -19.4734      2.00000
     28     -19.4713      2.00000
     29     -14.4670      2.00000
     30     -14.4665      2.00000
     31     -14.4631      2.00000
     32     -14.4627      2.00000
     33      -9.8450      2.00000
     34      -9.7943      2.00000
     35      -9.7737      2.00000
     36      -9.7058      2.00000
     37      -9.6743      2.00000
     38      -9.6381      2.00000
     39      -9.5734      2.00000
     40      -9.5265      2.00000
     41      -9.4222      2.00000
     42      -9.2924      2.00000
     43      -9.2449      2.00000
     44      -9.2043      2.00000
     45      -8.7072      2.00000
     46      -8.6967      2.00000
     47      -8.5779      2.00000
     48      -8.5747      2.00000
     49      -8.4445      2.00000
     50      -8.4290      2.00000
     51      -8.2641      2.00000
     52      -8.2582      2.00000
     53      -8.2117      2.00000
     54      -8.1838      2.00000
     55      -8.0540      2.00000
     56      -7.9377      2.00000
     57      -7.5539      2.00000
     58      -7.5181      2.00000
     59      -7.4887      2.00000
     60      -7.4620      2.00000
     61      -7.4233      2.00000
     62      -7.3792      2.00000
     63      -7.3590      2.00000
     64      -7.3424      2.00000
     65      -7.1015      2.00000
     66      -7.0995      2.00000
     67      -7.0728      2.00000
     68      -7.0375      2.00000
     69      -6.7313      2.00000
     70      -6.6750      2.00000
     71      -6.6704      2.00000
     72      -6.6218      2.00000
     73      -6.5952      2.00000
     74      -6.5835      2.00000
     75      -6.4888      2.00000
     76      -6.4868      2.00000
     77      -6.3051      2.00000
     78      -6.3006      2.00000
     79      -6.2250      2.00000
     80      -6.2186      2.00000
     81      -6.0019      2.00000
     82      -5.9202      2.00000
     83      -5.7782      2.00000
     84      -5.7512      2.00000
     85      -5.6537      2.00000
     86      -5.5925      2.00000
     87      -5.5792      2.00000
     88      -5.5469      2.00000
     89      -5.5110      2.00000
     90      -5.4609      2.00000
     91      -5.4116      2.00000
     92      -5.3731      2.00000
     93      -5.2124      2.00000
     94      -5.1966      2.00000
     95      -5.0998      2.00000
     96      -5.0974      2.00000
     97      -4.8521      2.00000
     98      -4.8306      2.00000
     99      -4.7712      2.00000
    100      -4.7235      2.00000
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    102      -4.6629      2.00000
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    110      -4.2408      2.00000
    111      -4.2063      2.00000
    112      -4.2028      2.00000
    113      -4.1598      2.00000
    114      -4.0605      2.00000
    115      -4.0584      2.00000
    116      -4.0023      2.00000
    117      -3.4908      2.00000
    118      -3.2127      2.00000
    119      -3.0637      2.00000
    120      -2.9918      2.00000
    121      -2.6186      2.00000
    122      -2.6127      2.00000
    123      -2.5433      2.00000
    124      -2.5336      2.00000
    125      -2.4468      2.00000
    126      -2.4231      2.00000
    127      -2.4095      2.00000
    128      -2.3026      2.00000
    129      -2.3020      2.00000
    130      -2.2636      2.00000
    131      -2.2498      2.00000
    132      -2.1940      2.00000
    133      -2.1837      2.00000
    134      -2.1644      2.00000
    135      -2.1170      2.00000
    136      -2.1050      2.00000
    137      -2.0173      2.00000
    138      -2.0168      2.00000
    139      -1.9468      2.00000
    140      -1.9210      2.00000
    141      -1.8355      2.00000
    142      -1.8175      2.00000
    143      -1.7745      2.00000
    144      -1.7219      2.00000
    145      -1.4766      2.00000
    146      -1.4476      2.00000
    147      -1.2749      2.00000
    148      -1.2675      2.00000
    149      -1.1784      2.00000
    150      -1.1453      2.00000
    151      -1.0650      2.00000
    152      -1.0284      2.00001
    153      -1.0069      2.00005
    154      -0.8854      2.01499
    155      -0.8639      2.02846
    156      -0.8230      2.06383
    157       3.5487      0.00000
    158       3.5732      0.00000
    159       3.7212      0.00000
    160       3.7604      0.00000
    161       3.8019      0.00000
    162       3.8603      0.00000
    163       3.9230      0.00000
    164       3.9593      0.00000
    165       4.1968      0.00000
    166       4.2069      0.00000
    167       4.2894      0.00000
    168       4.3672      0.00000
    169       4.9105      0.00000
    170       5.3495      0.00000
    171       5.5833      0.00000
    172       5.7684      0.00000
    173       6.0286      0.00000
    174       6.1440      0.00000
    175       6.1570      0.00000
    176       6.3172      0.00000
    177       6.3362      0.00000
    178       6.4107      0.00000
    179       6.5730      0.00000
    180       6.7103      0.00000
    181       6.9485      0.00000
    182       6.9757      0.00000
    183       7.1229      0.00000
    184       7.1965      0.00000
    185       7.6626      0.00000
    186       7.6810      0.00000
    187       7.8110      0.00000
    188       7.9206      0.00000
    189       7.9328      0.00000
    190       8.0565      0.00000
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    192       8.1276      0.00000
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    194       8.2399      0.00000
    195       8.3939      0.00000
    196       8.5064      0.00000
    197       8.5407      0.00000
    198       8.6673      0.00000
    199       8.8129      0.00000
    200       8.8986      0.00000
    201       8.9014      0.00000
    202       9.0841      0.00000
    203       9.1813      0.00000
    204       9.2048      0.00000
    205       9.2531      0.00000
    206       9.4716      0.00000
    207       9.5546      0.00000
    208       9.6827      0.00000
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    210       9.8042      0.00000
    211       9.8840      0.00000
    212       9.9219      0.00000
    213       9.9907      0.00000
    214      10.0882      0.00000
    215      10.1237      0.00000
    216      10.2166      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0168      2.00000
      2     -21.9936      2.00000
      3     -21.9657      2.00000
      4     -21.9523      2.00000
      5     -21.8782      2.00000
      6     -21.8763      2.00000
      7     -21.8427      2.00000
      8     -21.8357      2.00000
      9     -21.8124      2.00000
     10     -21.8015      2.00000
     11     -21.7854      2.00000
     12     -21.7761      2.00000
     13     -20.0352      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0315      2.00000
     17     -19.7780      2.00000
     18     -19.7491      2.00000
     19     -19.6996      2.00000
     20     -19.6825      2.00000
     21     -19.6026      2.00000
     22     -19.6016      2.00000
     23     -19.5473      2.00000
     24     -19.5453      2.00000
     25     -19.5065      2.00000
     26     -19.5009      2.00000
     27     -19.4689      2.00000
     28     -19.4642      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8352      2.00000
     34      -9.8051      2.00000
     35      -9.7555      2.00000
     36      -9.7153      2.00000
     37      -9.6380      2.00000
     38      -9.6265      2.00000
     39      -9.5852      2.00000
     40      -9.5592      2.00000
     41      -9.3848      2.00000
     42      -9.2987      2.00000
     43      -9.2662      2.00000
     44      -9.2206      2.00000
     45      -8.7177      2.00000
     46      -8.7063      2.00000
     47      -8.5843      2.00000
     48      -8.5762      2.00000
     49      -8.4111      2.00000
     50      -8.3597      2.00000
     51      -8.3024      2.00000
     52      -8.2770      2.00000
     53      -8.2106      2.00000
     54      -8.1349      2.00000
     55      -8.1132      2.00000
     56      -7.9867      2.00000
     57      -7.5384      2.00000
     58      -7.5193      2.00000
     59      -7.4927      2.00000
     60      -7.4696      2.00000
     61      -7.3988      2.00000
     62      -7.3757      2.00000
     63      -7.3635      2.00000
     64      -7.3448      2.00000
     65      -7.0973      2.00000
     66      -7.0908      2.00000
     67      -7.0759      2.00000
     68      -7.0473      2.00000
     69      -6.7522      2.00000
     70      -6.6882      2.00000
     71      -6.6778      2.00000
     72      -6.6442      2.00000
     73      -6.5741      2.00000
     74      -6.5546      2.00000
     75      -6.4767      2.00000
     76      -6.4297      2.00000
     77      -6.3225      2.00000
     78      -6.3089      2.00000
     79      -6.2452      2.00000
     80      -6.2019      2.00000
     81      -5.9883      2.00000
     82      -5.9264      2.00000
     83      -5.8109      2.00000
     84      -5.7785      2.00000
     85      -5.6410      2.00000
     86      -5.6083      2.00000
     87      -5.5737      2.00000
     88      -5.5395      2.00000
     89      -5.5033      2.00000
     90      -5.4849      2.00000
     91      -5.4171      2.00000
     92      -5.3656      2.00000
     93      -5.2238      2.00000
     94      -5.1641      2.00000
     95      -5.1190      2.00000
     96      -5.1047      2.00000
     97      -4.8882      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7385      2.00000
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    110      -4.2483      2.00000
    111      -4.2409      2.00000
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    116      -3.8819      2.00000
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    150      -1.1691      2.00000
    151      -1.1342      2.00000
    152      -1.1054      2.00000
    153      -0.9558      2.00080
    154      -0.8919      2.01202
    155      -0.8305      2.05779
    156      -0.7747      2.02713
    157       3.5957      0.00000
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    159       3.7017      0.00000
    160       3.7619      0.00000
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    170       5.4355      0.00000
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    184       7.3401      0.00000
    185       7.6648      0.00000
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    187       7.8531      0.00000
    188       7.9513      0.00000
    189       8.0364      0.00000
    190       8.0692      0.00000
    191       8.1405      0.00000
    192       8.2212      0.00000
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    194       8.3691      0.00000
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    196       8.4795      0.00000
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    200       8.9432      0.00000
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    203       9.1678      0.00000
    204       9.2755      0.00000
    205       9.3034      0.00000
    206       9.4117      0.00000
    207       9.5108      0.00000
    208       9.5721      0.00000
    209       9.6617      0.00000
    210       9.7459      0.00000
    211       9.8140      0.00000
    212       9.8992      0.00000
    213       9.9861      0.00000
    214      10.0335      0.00000
    215      10.1083      0.00000
    216      10.1506      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0431      2.00000
      2     -22.0045      2.00000
      3     -21.9827      2.00000
      4     -21.9601      2.00000
      5     -21.8562      2.00000
      6     -21.8539      2.00000
      7     -21.8361      2.00000
      8     -21.8296      2.00000
      9     -21.8072      2.00000
     10     -21.8000      2.00000
     11     -21.7818      2.00000
     12     -21.7718      2.00000
     13     -20.0387      2.00000
     14     -20.0340      2.00000
     15     -20.0334      2.00000
     16     -20.0317      2.00000
     17     -19.8036      2.00000
     18     -19.7600      2.00000
     19     -19.7127      2.00000
     20     -19.6906      2.00000
     21     -19.5784      2.00000
     22     -19.5608      2.00000
     23     -19.5502      2.00000
     24     -19.5420      2.00000
     25     -19.5154      2.00000
     26     -19.4891      2.00000
     27     -19.4735      2.00000
     28     -19.4720      2.00000
     29     -14.4673      2.00000
     30     -14.4662      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9207      2.00000
     34      -9.8908      2.00000
     35      -9.8384      2.00000
     36      -9.8097      2.00000
     37      -9.7194      2.00000
     38      -9.6566      2.00000
     39      -9.6428      2.00000
     40      -9.6179      2.00000
     41      -9.2393      2.00000
     42      -9.1816      2.00000
     43      -9.0574      2.00000
     44      -9.0247      2.00000
     45      -8.6120      2.00000
     46      -8.6027      2.00000
     47      -8.5881      2.00000
     48      -8.5779      2.00000
     49      -8.4773      2.00000
     50      -8.4172      2.00000
     51      -8.2998      2.00000
     52      -8.2588      2.00000
     53      -8.2433      2.00000
     54      -8.1905      2.00000
     55      -8.1112      2.00000
     56      -7.9647      2.00000
     57      -7.5913      2.00000
     58      -7.5272      2.00000
     59      -7.4520      2.00000
     60      -7.4186      2.00000
     61      -7.4182      2.00000
     62      -7.3912      2.00000
     63      -7.3868      2.00000
     64      -7.3547      2.00000
     65      -7.1428      2.00000
     66      -7.1296      2.00000
     67      -7.0800      2.00000
     68      -7.0573      2.00000
     69      -6.7838      2.00000
     70      -6.7304      2.00000
     71      -6.6840      2.00000
     72      -6.6362      2.00000
     73      -6.5886      2.00000
     74      -6.5626      2.00000
     75      -6.4222      2.00000
     76      -6.3950      2.00000
     77      -6.3059      2.00000
     78      -6.2470      2.00000
     79      -6.2127      2.00000
     80      -6.1388      2.00000
     81      -5.9829      2.00000
     82      -5.8487      2.00000
     83      -5.8425      2.00000
     84      -5.7268      2.00000
     85      -5.6901      2.00000
     86      -5.6156      2.00000
     87      -5.5824      2.00000
     88      -5.5567      2.00000
     89      -5.5082      2.00000
     90      -5.4913      2.00000
     91      -5.4290      2.00000
     92      -5.4175      2.00000
     93      -5.1948      2.00000
     94      -5.1612      2.00000
     95      -5.1484      2.00000
     96      -5.0745      2.00000
     97      -4.8650      2.00000
     98      -4.8113      2.00000
     99      -4.7858      2.00000
    100      -4.6901      2.00000
    101      -4.6794      2.00000
    102      -4.6265      2.00000
    103      -4.6243      2.00000
    104      -4.5686      2.00000
    105      -4.5652      2.00000
    106      -4.5117      2.00000
    107      -4.4950      2.00000
    108      -4.4376      2.00000
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    110      -4.2290      2.00000
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    116      -3.9784      2.00000
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    128      -2.3957      2.00000
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    140      -1.8602      2.00000
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    156      -0.8218      2.06465
    157       3.6026      0.00000
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    160       3.8153      0.00000
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    212      10.0209      0.00000
    213      10.0672      0.00000
    214      10.0988      0.00000
    215      10.1427      0.00000
    216      10.1586      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0169      2.00000
      2     -21.9934      2.00000
      3     -21.9658      2.00000
      4     -21.9521      2.00000
      5     -21.8784      2.00000
      6     -21.8762      2.00000
      7     -21.8427      2.00000
      8     -21.8355      2.00000
      9     -21.8124      2.00000
     10     -21.8015      2.00000
     11     -21.7855      2.00000
     12     -21.7760      2.00000
     13     -20.0352      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0315      2.00000
     17     -19.7780      2.00000
     18     -19.7490      2.00000
     19     -19.6998      2.00000
     20     -19.6823      2.00000
     21     -19.6027      2.00000
     22     -19.6017      2.00000
     23     -19.5473      2.00000
     24     -19.5452      2.00000
     25     -19.5063      2.00000
     26     -19.5011      2.00000
     27     -19.4690      2.00000
     28     -19.4641      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8352      2.00000
     34      -9.8052      2.00000
     35      -9.7553      2.00000
     36      -9.7153      2.00000
     37      -9.6381      2.00000
     38      -9.6265      2.00000
     39      -9.5853      2.00000
     40      -9.5591      2.00000
     41      -9.3849      2.00000
     42      -9.2987      2.00000
     43      -9.2662      2.00000
     44      -9.2205      2.00000
     45      -8.7178      2.00000
     46      -8.7061      2.00000
     47      -8.5845      2.00000
     48      -8.5759      2.00000
     49      -8.4111      2.00000
     50      -8.3598      2.00000
     51      -8.3022      2.00000
     52      -8.2771      2.00000
     53      -8.2107      2.00000
     54      -8.1349      2.00000
     55      -8.1132      2.00000
     56      -7.9866      2.00000
     57      -7.5384      2.00000
     58      -7.5190      2.00000
     59      -7.4928      2.00000
     60      -7.4698      2.00000
     61      -7.3989      2.00000
     62      -7.3759      2.00000
     63      -7.3631      2.00000
     64      -7.3449      2.00000
     65      -7.0973      2.00000
     66      -7.0906      2.00000
     67      -7.0760      2.00000
     68      -7.0471      2.00000
     69      -6.7524      2.00000
     70      -6.6885      2.00000
     71      -6.6775      2.00000
     72      -6.6446      2.00000
     73      -6.5740      2.00000
     74      -6.5541      2.00000
     75      -6.4767      2.00000
     76      -6.4297      2.00000
     77      -6.3225      2.00000
     78      -6.3094      2.00000
     79      -6.2449      2.00000
     80      -6.2017      2.00000
     81      -5.9884      2.00000
     82      -5.9263      2.00000
     83      -5.8111      2.00000
     84      -5.7785      2.00000
     85      -5.6409      2.00000
     86      -5.6082      2.00000
     87      -5.5738      2.00000
     88      -5.5395      2.00000
     89      -5.5033      2.00000
     90      -5.4850      2.00000
     91      -5.4171      2.00000
     92      -5.3655      2.00000
     93      -5.2238      2.00000
     94      -5.1641      2.00000
     95      -5.1190      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8300      2.00000
     99      -4.7762      2.00000
    100      -4.7385      2.00000
    101      -4.6968      2.00000
    102      -4.6694      2.00000
    103      -4.6253      2.00000
    104      -4.6129      2.00000
    105      -4.5837      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4263      2.00000
    109      -4.2660      2.00000
    110      -4.2483      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1152      2.00000
    114      -4.0411      2.00000
    115      -4.0111      2.00000
    116      -3.8819      2.00000
    117      -3.3344      2.00000
    118      -3.1308      2.00000
    119      -2.9352      2.00000
    120      -2.8807      2.00000
    121      -2.8043      2.00000
    122      -2.7639      2.00000
    123      -2.6225      2.00000
    124      -2.5358      2.00000
    125      -2.4785      2.00000
    126      -2.4230      2.00000
    127      -2.3660      2.00000
    128      -2.3336      2.00000
    129      -2.2976      2.00000
    130      -2.2733      2.00000
    131      -2.2434      2.00000
    132      -2.2127      2.00000
    133      -2.1746      2.00000
    134      -2.1128      2.00000
    135      -2.0782      2.00000
    136      -2.0485      2.00000
    137      -2.0136      2.00000
    138      -1.9911      2.00000
    139      -1.9611      2.00000
    140      -1.9284      2.00000
    141      -1.8612      2.00000
    142      -1.8006      2.00000
    143      -1.7547      2.00000
    144      -1.7387      2.00000
    145      -1.4827      2.00000
    146      -1.4483      2.00000
    147      -1.3478      2.00000
    148      -1.2883      2.00000
    149      -1.2336      2.00000
    150      -1.1691      2.00000
    151      -1.1343      2.00000
    152      -1.1053      2.00000
    153      -0.9559      2.00080
    154      -0.8919      2.01202
    155      -0.8305      2.05784
    156      -0.7747      2.02726
    157       3.5957      0.00000
    158       3.6408      0.00000
    159       3.7019      0.00000
    160       3.7618      0.00000
    161       3.8258      0.00000
    162       3.8756      0.00000
    163       3.9049      0.00000
    164       3.9477      0.00000
    165       4.1305      0.00000
    166       4.2147      0.00000
    167       4.2620      0.00000
    168       4.3308      0.00000
    169       5.0678      0.00000
    170       5.4354      0.00000
    171       5.5034      0.00000
    172       5.7119      0.00000
    173       5.8473      0.00000
    174       5.9910      0.00000
    175       6.0468      0.00000
    176       6.1660      0.00000
    177       6.3453      0.00000
    178       6.3963      0.00000
    179       6.4612      0.00000
    180       6.6040      0.00000
    181       7.0557      0.00000
    182       7.1060      0.00000
    183       7.2679      0.00000
    184       7.3401      0.00000
    185       7.6648      0.00000
    186       7.7630      0.00000
    187       7.8531      0.00000
    188       7.9514      0.00000
    189       8.0367      0.00000
    190       8.0694      0.00000
    191       8.1402      0.00000
    192       8.2211      0.00000
    193       8.3413      0.00000
    194       8.3692      0.00000
    195       8.4288      0.00000
    196       8.4789      0.00000
    197       8.6129      0.00000
    198       8.6652      0.00000
    199       8.8268      0.00000
    200       8.9438      0.00000
    201       9.0517      0.00000
    202       9.1141      0.00000
    203       9.1676      0.00000
    204       9.2752      0.00000
    205       9.3039      0.00000
    206       9.4122      0.00000
    207       9.5104      0.00000
    208       9.5721      0.00000
    209       9.6617      0.00000
    210       9.7461      0.00000
    211       9.8139      0.00000
    212       9.8995      0.00000
    213       9.9863      0.00000
    214      10.0326      0.00000
    215      10.1073      0.00000
    216      10.1510      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0387      2.00000
      2     -22.0115      2.00000
      3     -21.9324      2.00000
      4     -21.9308      2.00000
      5     -21.9007      2.00000
      6     -21.8938      2.00000
      7     -21.8298      2.00000
      8     -21.8239      2.00000
      9     -21.8069      2.00000
     10     -21.7995      2.00000
     11     -21.7892      2.00000
     12     -21.7742      2.00000
     13     -20.0364      2.00000
     14     -20.0327      2.00000
     15     -20.0318      2.00000
     16     -20.0317      2.00000
     17     -19.8129      2.00000
     18     -19.7779      2.00000
     19     -19.6554      2.00000
     20     -19.6460      2.00000
     21     -19.6374      2.00000
     22     -19.6329      2.00000
     23     -19.5344      2.00000
     24     -19.5311      2.00000
     25     -19.4989      2.00000
     26     -19.4784      2.00000
     27     -19.4734      2.00000
     28     -19.4713      2.00000
     29     -14.4670      2.00000
     30     -14.4665      2.00000
     31     -14.4631      2.00000
     32     -14.4627      2.00000
     33      -9.8450      2.00000
     34      -9.7944      2.00000
     35      -9.7738      2.00000
     36      -9.7055      2.00000
     37      -9.6743      2.00000
     38      -9.6380      2.00000
     39      -9.5736      2.00000
     40      -9.5264      2.00000
     41      -9.4225      2.00000
     42      -9.2921      2.00000
     43      -9.2451      2.00000
     44      -9.2041      2.00000
     45      -8.7072      2.00000
     46      -8.6966      2.00000
     47      -8.5780      2.00000
     48      -8.5746      2.00000
     49      -8.4446      2.00000
     50      -8.4289      2.00000
     51      -8.2641      2.00000
     52      -8.2582      2.00000
     53      -8.2118      2.00000
     54      -8.1837      2.00000
     55      -8.0537      2.00000
     56      -7.9382      2.00000
     57      -7.5537      2.00000
     58      -7.5181      2.00000
     59      -7.4887      2.00000
     60      -7.4620      2.00000
     61      -7.4226      2.00000
     62      -7.3798      2.00000
     63      -7.3589      2.00000
     64      -7.3424      2.00000
     65      -7.1017      2.00000
     66      -7.0994      2.00000
     67      -7.0728      2.00000
     68      -7.0374      2.00000
     69      -6.7313      2.00000
     70      -6.6749      2.00000
     71      -6.6707      2.00000
     72      -6.6216      2.00000
     73      -6.5951      2.00000
     74      -6.5835      2.00000
     75      -6.4887      2.00000
     76      -6.4871      2.00000
     77      -6.3052      2.00000
     78      -6.3005      2.00000
     79      -6.2250      2.00000
     80      -6.2185      2.00000
     81      -6.0019      2.00000
     82      -5.9202      2.00000
     83      -5.7782      2.00000
     84      -5.7512      2.00000
     85      -5.6538      2.00000
     86      -5.5924      2.00000
     87      -5.5794      2.00000
     88      -5.5469      2.00000
     89      -5.5108      2.00000
     90      -5.4608      2.00000
     91      -5.4117      2.00000
     92      -5.3731      2.00000
     93      -5.2125      2.00000
     94      -5.1965      2.00000
     95      -5.0997      2.00000
     96      -5.0975      2.00000
     97      -4.8521      2.00000
     98      -4.8306      2.00000
     99      -4.7712      2.00000
    100      -4.7234      2.00000
    101      -4.6763      2.00000
    102      -4.6628      2.00000
    103      -4.6125      2.00000
    104      -4.5615      2.00000
    105      -4.5480      2.00000
    106      -4.5125      2.00000
    107      -4.4853      2.00000
    108      -4.4492      2.00000
    109      -4.2618      2.00000
    110      -4.2407      2.00000
    111      -4.2062      2.00000
    112      -4.2027      2.00000
    113      -4.1600      2.00000
    114      -4.0606      2.00000
    115      -4.0584      2.00000
    116      -4.0023      2.00000
    117      -3.4908      2.00000
    118      -3.2127      2.00000
    119      -3.0641      2.00000
    120      -2.9916      2.00000
    121      -2.6185      2.00000
    122      -2.6126      2.00000
    123      -2.5433      2.00000
    124      -2.5337      2.00000
    125      -2.4468      2.00000
    126      -2.4230      2.00000
    127      -2.4092      2.00000
    128      -2.3028      2.00000
    129      -2.3020      2.00000
    130      -2.2636      2.00000
    131      -2.2499      2.00000
    132      -2.1940      2.00000
    133      -2.1837      2.00000
    134      -2.1644      2.00000
    135      -2.1170      2.00000
    136      -2.1050      2.00000
    137      -2.0177      2.00000
    138      -2.0169      2.00000
    139      -1.9461      2.00000
    140      -1.9212      2.00000
    141      -1.8356      2.00000
    142      -1.8175      2.00000
    143      -1.7746      2.00000
    144      -1.7218      2.00000
    145      -1.4765      2.00000
    146      -1.4474      2.00000
    147      -1.2750      2.00000
    148      -1.2672      2.00000
    149      -1.1791      2.00000
    150      -1.1452      2.00000
    151      -1.0648      2.00000
    152      -1.0286      2.00001
    153      -1.0069      2.00005
    154      -0.8852      2.01505
    155      -0.8640      2.02842
    156      -0.8230      2.06385
    157       3.5487      0.00000
    158       3.5732      0.00000
    159       3.7213      0.00000
    160       3.7603      0.00000
    161       3.8017      0.00000
    162       3.8603      0.00000
    163       3.9232      0.00000
    164       3.9591      0.00000
    165       4.1969      0.00000
    166       4.2069      0.00000
    167       4.2893      0.00000
    168       4.3672      0.00000
    169       4.9106      0.00000
    170       5.3493      0.00000
    171       5.5833      0.00000
    172       5.7684      0.00000
    173       6.0287      0.00000
    174       6.1444      0.00000
    175       6.1578      0.00000
    176       6.3174      0.00000
    177       6.3361      0.00000
    178       6.4095      0.00000
    179       6.5731      0.00000
    180       6.7101      0.00000
    181       6.9486      0.00000
    182       6.9759      0.00000
    183       7.1228      0.00000
    184       7.1965      0.00000
    185       7.6628      0.00000
    186       7.6809      0.00000
    187       7.8117      0.00000
    188       7.9204      0.00000
    189       7.9336      0.00000
    190       8.0560      0.00000
    191       8.0912      0.00000
    192       8.1274      0.00000
    193       8.2227      0.00000
    194       8.2396      0.00000
    195       8.3939      0.00000
    196       8.5064      0.00000
    197       8.5410      0.00000
    198       8.6670      0.00000
    199       8.8126      0.00000
    200       8.8989      0.00000
    201       8.9012      0.00000
    202       9.0842      0.00000
    203       9.1813      0.00000
    204       9.2048      0.00000
    205       9.2540      0.00000
    206       9.4716      0.00000
    207       9.5544      0.00000
    208       9.6822      0.00000
    209       9.7506      0.00000
    210       9.8038      0.00000
    211       9.8841      0.00000
    212       9.9211      0.00000
    213       9.9905      0.00000
    214      10.0893      0.00000
    215      10.1234      0.00000
    216      10.2171      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0169      2.00000
      2     -21.9935      2.00000
      3     -21.9658      2.00000
      4     -21.9521      2.00000
      5     -21.8783      2.00000
      6     -21.8763      2.00000
      7     -21.8427      2.00000
      8     -21.8356      2.00000
      9     -21.8123      2.00000
     10     -21.8016      2.00000
     11     -21.7855      2.00000
     12     -21.7760      2.00000
     13     -20.0352      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0316      2.00000
     17     -19.7780      2.00000
     18     -19.7490      2.00000
     19     -19.6998      2.00000
     20     -19.6823      2.00000
     21     -19.6027      2.00000
     22     -19.6016      2.00000
     23     -19.5473      2.00000
     24     -19.5452      2.00000
     25     -19.5062      2.00000
     26     -19.5012      2.00000
     27     -19.4690      2.00000
     28     -19.4641      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8352      2.00000
     34      -9.8053      2.00000
     35      -9.7555      2.00000
     36      -9.7149      2.00000
     37      -9.6379      2.00000
     38      -9.6265      2.00000
     39      -9.5853      2.00000
     40      -9.5591      2.00000
     41      -9.3852      2.00000
     42      -9.2989      2.00000
     43      -9.2660      2.00000
     44      -9.2203      2.00000
     45      -8.7178      2.00000
     46      -8.7061      2.00000
     47      -8.5845      2.00000
     48      -8.5759      2.00000
     49      -8.4111      2.00000
     50      -8.3597      2.00000
     51      -8.3024      2.00000
     52      -8.2770      2.00000
     53      -8.2107      2.00000
     54      -8.1348      2.00000
     55      -8.1132      2.00000
     56      -7.9868      2.00000
     57      -7.5385      2.00000
     58      -7.5190      2.00000
     59      -7.4927      2.00000
     60      -7.4697      2.00000
     61      -7.3989      2.00000
     62      -7.3760      2.00000
     63      -7.3633      2.00000
     64      -7.3448      2.00000
     65      -7.0976      2.00000
     66      -7.0905      2.00000
     67      -7.0757      2.00000
     68      -7.0471      2.00000
     69      -6.7525      2.00000
     70      -6.6882      2.00000
     71      -6.6776      2.00000
     72      -6.6444      2.00000
     73      -6.5743      2.00000
     74      -6.5542      2.00000
     75      -6.4768      2.00000
     76      -6.4297      2.00000
     77      -6.3227      2.00000
     78      -6.3090      2.00000
     79      -6.2450      2.00000
     80      -6.2017      2.00000
     81      -5.9884      2.00000
     82      -5.9264      2.00000
     83      -5.8111      2.00000
     84      -5.7784      2.00000
     85      -5.6410      2.00000
     86      -5.6084      2.00000
     87      -5.5737      2.00000
     88      -5.5394      2.00000
     89      -5.5033      2.00000
     90      -5.4849      2.00000
     91      -5.4171      2.00000
     92      -5.3656      2.00000
     93      -5.2237      2.00000
     94      -5.1643      2.00000
     95      -5.1190      2.00000
     96      -5.1047      2.00000
     97      -4.8882      2.00000
     98      -4.8298      2.00000
     99      -4.7763      2.00000
    100      -4.7385      2.00000
    101      -4.6967      2.00000
    102      -4.6694      2.00000
    103      -4.6253      2.00000
    104      -4.6130      2.00000
    105      -4.5837      2.00000
    106      -4.5139      2.00000
    107      -4.4627      2.00000
    108      -4.4263      2.00000
    109      -4.2660      2.00000
    110      -4.2483      2.00000
    111      -4.2409      2.00000
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    113      -4.1152      2.00000
    114      -4.0409      2.00000
    115      -4.0115      2.00000
    116      -3.8818      2.00000
    117      -3.3344      2.00000
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    122      -2.7639      2.00000
    123      -2.6223      2.00000
    124      -2.5357      2.00000
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    126      -2.4234      2.00000
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    128      -2.3339      2.00000
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    132      -2.2125      2.00000
    133      -2.1747      2.00000
    134      -2.1128      2.00000
    135      -2.0784      2.00000
    136      -2.0486      2.00000
    137      -2.0135      2.00000
    138      -1.9908      2.00000
    139      -1.9608      2.00000
    140      -1.9287      2.00000
    141      -1.8615      2.00000
    142      -1.8001      2.00000
    143      -1.7548      2.00000
    144      -1.7387      2.00000
    145      -1.4824      2.00000
    146      -1.4484      2.00000
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    148      -1.2882      2.00000
    149      -1.2338      2.00000
    150      -1.1694      2.00000
    151      -1.1342      2.00000
    152      -1.1053      2.00000
    153      -0.9557      2.00081
    154      -0.8921      2.01195
    155      -0.8304      2.05794
    156      -0.7748      2.02742
    157       3.5957      0.00000
    158       3.6408      0.00000
    159       3.7021      0.00000
    160       3.7617      0.00000
    161       3.8257      0.00000
    162       3.8756      0.00000
    163       3.9051      0.00000
    164       3.9477      0.00000
    165       4.1305      0.00000
    166       4.2146      0.00000
    167       4.2621      0.00000
    168       4.3308      0.00000
    169       5.0679      0.00000
    170       5.4354      0.00000
    171       5.5032      0.00000
    172       5.7119      0.00000
    173       5.8470      0.00000
    174       5.9911      0.00000
    175       6.0468      0.00000
    176       6.1663      0.00000
    177       6.3457      0.00000
    178       6.3968      0.00000
    179       6.4606      0.00000
    180       6.6035      0.00000
    181       7.0561      0.00000
    182       7.1059      0.00000
    183       7.2681      0.00000
    184       7.3398      0.00000
    185       7.6648      0.00000
    186       7.7629      0.00000
    187       7.8537      0.00000
    188       7.9511      0.00000
    189       8.0368      0.00000
    190       8.0692      0.00000
    191       8.1399      0.00000
    192       8.2210      0.00000
    193       8.3414      0.00000
    194       8.3692      0.00000
    195       8.4291      0.00000
    196       8.4791      0.00000
    197       8.6130      0.00000
    198       8.6652      0.00000
    199       8.8265      0.00000
    200       8.9433      0.00000
    201       9.0515      0.00000
    202       9.1142      0.00000
    203       9.1681      0.00000
    204       9.2757      0.00000
    205       9.3037      0.00000
    206       9.4120      0.00000
    207       9.5104      0.00000
    208       9.5722      0.00000
    209       9.6617      0.00000
    210       9.7448      0.00000
    211       9.8147      0.00000
    212       9.8993      0.00000
    213       9.9854      0.00000
    214      10.0329      0.00000
    215      10.1083      0.00000
    216      10.1506      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0168      2.00000
      2     -21.9936      2.00000
      3     -21.9657      2.00000
      4     -21.9523      2.00000
      5     -21.8784      2.00000
      6     -21.8761      2.00000
      7     -21.8429      2.00000
      8     -21.8355      2.00000
      9     -21.8123      2.00000
     10     -21.8015      2.00000
     11     -21.7854      2.00000
     12     -21.7760      2.00000
     13     -20.0352      2.00000
     14     -20.0331      2.00000
     15     -20.0321      2.00000
     16     -20.0316      2.00000
     17     -19.7779      2.00000
     18     -19.7491      2.00000
     19     -19.6996      2.00000
     20     -19.6825      2.00000
     21     -19.6027      2.00000
     22     -19.6015      2.00000
     23     -19.5475      2.00000
     24     -19.5451      2.00000
     25     -19.5064      2.00000
     26     -19.5010      2.00000
     27     -19.4689      2.00000
     28     -19.4642      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8352      2.00000
     34      -9.8053      2.00000
     35      -9.7555      2.00000
     36      -9.7149      2.00000
     37      -9.6381      2.00000
     38      -9.6264      2.00000
     39      -9.5853      2.00000
     40      -9.5591      2.00000
     41      -9.3852      2.00000
     42      -9.2989      2.00000
     43      -9.2660      2.00000
     44      -9.2203      2.00000
     45      -8.7177      2.00000
     46      -8.7063      2.00000
     47      -8.5843      2.00000
     48      -8.5762      2.00000
     49      -8.4111      2.00000
     50      -8.3597      2.00000
     51      -8.3024      2.00000
     52      -8.2770      2.00000
     53      -8.2106      2.00000
     54      -8.1348      2.00000
     55      -8.1132      2.00000
     56      -7.9869      2.00000
     57      -7.5386      2.00000
     58      -7.5190      2.00000
     59      -7.4927      2.00000
     60      -7.4697      2.00000
     61      -7.3986      2.00000
     62      -7.3761      2.00000
     63      -7.3632      2.00000
     64      -7.3449      2.00000
     65      -7.0976      2.00000
     66      -7.0907      2.00000
     67      -7.0755      2.00000
     68      -7.0473      2.00000
     69      -6.7523      2.00000
     70      -6.6884      2.00000
     71      -6.6774      2.00000
     72      -6.6445      2.00000
     73      -6.5742      2.00000
     74      -6.5544      2.00000
     75      -6.4764      2.00000
     76      -6.4298      2.00000
     77      -6.3224      2.00000
     78      -6.3093      2.00000
     79      -6.2451      2.00000
     80      -6.2018      2.00000
     81      -5.9884      2.00000
     82      -5.9264      2.00000
     83      -5.8109      2.00000
     84      -5.7785      2.00000
     85      -5.6411      2.00000
     86      -5.6083      2.00000
     87      -5.5737      2.00000
     88      -5.5393      2.00000
     89      -5.5034      2.00000
     90      -5.4849      2.00000
     91      -5.4171      2.00000
     92      -5.3655      2.00000
     93      -5.2238      2.00000
     94      -5.1642      2.00000
     95      -5.1189      2.00000
     96      -5.1048      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7762      2.00000
    100      -4.7385      2.00000
    101      -4.6967      2.00000
    102      -4.6693      2.00000
    103      -4.6253      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4262      2.00000
    109      -4.2660      2.00000
    110      -4.2483      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1153      2.00000
    114      -4.0408      2.00000
    115      -4.0113      2.00000
    116      -3.8819      2.00000
    117      -3.3344      2.00000
    118      -3.1310      2.00000
    119      -2.9353      2.00000
    120      -2.8806      2.00000
    121      -2.8043      2.00000
    122      -2.7640      2.00000
    123      -2.6221      2.00000
    124      -2.5357      2.00000
    125      -2.4783      2.00000
    126      -2.4231      2.00000
    127      -2.3660      2.00000
    128      -2.3338      2.00000
    129      -2.2976      2.00000
    130      -2.2735      2.00000
    131      -2.2435      2.00000
    132      -2.2127      2.00000
    133      -2.1747      2.00000
    134      -2.1128      2.00000
    135      -2.0784      2.00000
    136      -2.0484      2.00000
    137      -2.0133      2.00000
    138      -1.9911      2.00000
    139      -1.9609      2.00000
    140      -1.9284      2.00000
    141      -1.8613      2.00000
    142      -1.8005      2.00000
    143      -1.7549      2.00000
    144      -1.7386      2.00000
    145      -1.4824      2.00000
    146      -1.4482      2.00000
    147      -1.3478      2.00000
    148      -1.2883      2.00000
    149      -1.2338      2.00000
    150      -1.1693      2.00000
    151      -1.1341      2.00000
    152      -1.1053      2.00000
    153      -0.9558      2.00080
    154      -0.8921      2.01193
    155      -0.8304      2.05788
    156      -0.7746      2.02694
    157       3.5957      0.00000
    158       3.6409      0.00000
    159       3.7017      0.00000
    160       3.7618      0.00000
    161       3.8259      0.00000
    162       3.8757      0.00000
    163       3.9049      0.00000
    164       3.9478      0.00000
    165       4.1305      0.00000
    166       4.2147      0.00000
    167       4.2620      0.00000
    168       4.3308      0.00000
    169       5.0679      0.00000
    170       5.4355      0.00000
    171       5.5031      0.00000
    172       5.7120      0.00000
    173       5.8469      0.00000
    174       5.9910      0.00000
    175       6.0468      0.00000
    176       6.1663      0.00000
    177       6.3457      0.00000
    178       6.3969      0.00000
    179       6.4606      0.00000
    180       6.6035      0.00000
    181       7.0558      0.00000
    182       7.1054      0.00000
    183       7.2683      0.00000
    184       7.3400      0.00000
    185       7.6648      0.00000
    186       7.7632      0.00000
    187       7.8534      0.00000
    188       7.9514      0.00000
    189       8.0363      0.00000
    190       8.0693      0.00000
    191       8.1404      0.00000
    192       8.2211      0.00000
    193       8.3412      0.00000
    194       8.3694      0.00000
    195       8.4290      0.00000
    196       8.4784      0.00000
    197       8.6130      0.00000
    198       8.6648      0.00000
    199       8.8273      0.00000
    200       8.9435      0.00000
    201       9.0516      0.00000
    202       9.1142      0.00000
    203       9.1678      0.00000
    204       9.2749      0.00000
    205       9.3037      0.00000
    206       9.4124      0.00000
    207       9.5100      0.00000
    208       9.5724      0.00000
    209       9.6610      0.00000
    210       9.7458      0.00000
    211       9.8146      0.00000
    212       9.8994      0.00000
    213       9.9864      0.00000
    214      10.0325      0.00000
    215      10.1087      0.00000
    216      10.1507      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.132
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.562   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.264  39.663 249.870

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.54: real time    7.55
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.89566 -2965.36841 -3818.91943     0.05053     0.32634     0.04366
  Hartree  3196.44268  3660.96171  3275.12659     0.04390     0.08821     0.04211
  E(xc)   -1437.39946 -1435.00050 -1436.87629    -0.00002     0.00139    -0.00006
  Local   -3194.95300 -4499.71755 -3309.68803    -0.11238    -0.35796    -0.08740
  n-local  -948.36403  -979.41487  -965.26245    -0.00526     0.00205     0.00001
  augment   313.69337   319.29789   317.86404     0.00216    -0.00113     0.00004
  Kinetic  5261.17675  5254.23943  5293.35025     0.03677    -0.11684     0.00492
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89439     0.19144     0.78843     0.01569    -0.05792     0.00329
  in kB       1.87526     0.40138     1.65310     0.03289    -0.12145     0.00689
  external pressure =        1.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.884E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.110E-02 -.136E-03 0.166E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.480E-03 0.375E-03 -.272E-04
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.211E-03 -.201E-04 0.413E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.614E-04 -.111E-04 -.385E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.202E-03 0.387E-03 0.464E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.477E-03 0.122E-03 -.265E-03
   0.833E+02 0.987E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.190E-02 0.106E-02 0.113E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.185E-03 -.108E-03 -.849E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.513E-03 -.570E-04 -.879E-04
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.768E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.759E-03 -.144E-02 0.987E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.133E-03 -.195E-03 0.241E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.249E-03 -.206E-03 -.305E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.119E-03 0.667E-04 0.278E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.359E-03 0.288E-03 0.299E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.306E-03 -.342E-03 0.298E-03
   0.641E+02 -.753E+02 0.128E+03   -.471E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.325E-03 0.667E-03 -.184E-03
   -.820E+02 -.160E+03 -.485E+01   0.913E+02 0.183E+03 -.287E+02   -.930E+01 -.228E+02 0.335E+02   -.302E-02 -.838E-02 0.349E-02
   0.820E+02 0.160E+03 -.482E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.183E-03 0.240E-03 -.742E-04
   -.820E+02 0.160E+03 -.485E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.284E-03 -.129E-03 0.492E-03
   0.820E+02 -.160E+03 -.483E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.429E-03 -.172E-03 -.130E-03
   0.993E+01 -.161E+03 0.413E+01   -.198E+02 0.185E+03 0.297E+02   0.985E+01 -.245E+02 -.339E+02   -.410E-02 0.888E-02 0.428E-02
   -.995E+01 0.161E+03 0.415E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.338E+02   -.956E-04 -.157E-03 0.416E-03
   0.996E+01 0.161E+03 0.413E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   0.567E-03 -.910E-04 0.565E-04
   -.996E+01 -.161E+03 0.414E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   0.947E-05 0.174E-03 0.187E-03
   -.587E+02 0.811E+02 0.410E+02   0.631E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.386E-03 0.995E-04 0.485E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.123E-03 0.825E-04 -.184E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.494E+01 0.395E+01   -.129E-03 0.584E-03 0.138E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.741E-04 -.249E-04 -.391E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   -.226E-03 -.166E-04 0.180E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.636E+01   -.123E-03 -.537E-03 -.203E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.140E-03 -.200E-03 0.267E-04
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.148E-03 -.230E-04 -.207E-03
   -.271E+02 0.110E+03 -.500E+01   0.274E+02 -.118E+03 0.485E+01   -.285E+00 0.777E+01 0.131E+00   -.172E-02 0.781E-04 -.607E-02
   0.271E+02 -.110E+03 -.467E+01   -.274E+02 0.118E+03 0.452E+01   0.290E+00 -.777E+01 0.151E+00   -.702E-05 -.522E-04 0.189E-03
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.454E+01   -.289E+00 -.777E+01 0.151E+00   0.252E-03 -.135E-04 0.918E-04
   0.271E+02 0.110E+03 -.467E+01   -.274E+02 -.118E+03 0.452E+01   0.289E+00 0.777E+01 0.151E+00   0.153E-03 0.141E-04 0.231E-04
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   0.636E-04 0.861E-04 0.128E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.152E-03 -.654E-04 -.111E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   0.445E-04 0.771E-04 0.319E-04
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.544E-04 0.249E-04 -.845E-04
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.403E-04 -.659E-04 0.103E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.435E-04 -.675E-04 -.107E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.148E-03 0.166E-04 -.550E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.410E-04 -.379E-04 -.364E-04
   -.704E+01 0.548E+02 -.859E+00   0.735E+01 -.605E+02 0.756E+00   -.314E+00 0.569E+01 0.143E+00   -.302E-03 -.179E-03 -.109E-02
   0.709E+01 -.548E+02 -.741E+00   -.740E+01 0.604E+02 0.644E+00   0.312E+00 -.569E+01 0.946E-01   -.166E-04 0.424E-06 -.280E-04
   -.709E+01 -.548E+02 -.745E+00   0.740E+01 0.604E+02 0.648E+00   -.312E+00 -.569E+01 0.946E-01   0.463E-04 0.112E-04 0.565E-05
   0.709E+01 0.548E+02 -.743E+00   -.740E+01 -.604E+02 0.645E+00   0.312E+00 0.569E+01 0.946E-01   0.368E-04 -.114E-05 -.401E-04
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.862E-04 -.235E-04 0.457E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.412E-04 0.141E-04 0.171E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.993E-04 0.289E-03 0.261E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.442E-04 -.242E-04 0.768E-05
   0.360E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   0.551E-04 -.981E-05 0.661E-05
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.300E-04 0.385E-04 -.470E-04
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.352E+02   -.728E+00 -.464E+01 0.479E+01   -.101E-03 0.140E-03 0.162E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.543E-04 -.575E-04 -.893E-04
   -.389E+02 0.801E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.665E-04 0.552E-04 -.449E-04
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.107E-04 -.201E-04 0.157E-04
   -.389E+02 -.802E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.118E-03 -.794E-04 -.964E-04
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.160E-04 0.159E-04 -.343E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.135E-03 0.362E-04 0.229E-07
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.811E-05 -.511E-05 0.415E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.456E-05 -.305E-03 0.126E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.140E-04 0.231E-04 0.620E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.153E-03 0.245E-05 -.561E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.234E-04 -.451E-04 -.440E-05
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.758E-04 -.121E-03 -.608E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.376E-05 0.596E-04 -.355E-04
   -.511E+02 0.347E+00 0.463E+02   0.561E+02 0.114E+00 -.493E+02   -.495E+01 -.466E+00 0.294E+01   0.483E-03 -.191E-04 -.587E-04
   0.511E+02 -.347E+00 0.464E+02   -.561E+02 -.113E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.164E-03 0.572E-04 -.156E-04
   -.511E+02 -.348E+00 0.463E+02   0.561E+02 -.116E+00 -.493E+02   -.495E+01 0.470E+00 0.294E+01   -.266E-03 0.104E-03 -.111E-03
   0.511E+02 0.347E+00 0.464E+02   -.561E+02 0.114E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.999E-04 -.116E-03 -.147E-03
   0.140E+03 0.201E+02 0.402E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.544E-03 -.375E-04 -.325E-03
   -.140E+03 -.201E+02 0.405E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.727E-04 -.399E-04 -.716E-05
   0.140E+03 -.201E+02 0.402E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.730E-04 -.258E-03 -.199E-03
   -.140E+03 0.201E+02 0.405E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.113E-03 0.753E-04 0.471E-04
   -.310E+02 0.553E+01 -.101E+01   0.304E+02 -.566E+01 0.887E+00   0.642E+00 0.141E+00 0.116E+00   -.706E-03 -.339E-02 0.358E-02
   0.310E+02 -.553E+01 -.103E+01   -.303E+02 0.567E+01 0.907E+00   -.642E+00 -.140E+00 0.114E+00   -.160E-02 0.312E-02 0.609E-03
   -.310E+02 -.555E+01 -.111E+01   0.304E+02 0.569E+01 0.988E+00   0.641E+00 -.144E+00 0.116E+00   -.102E-04 0.797E-03 0.951E-03
   0.310E+02 0.555E+01 -.111E+01   -.304E+02 -.569E+01 0.988E+00   -.641E+00 0.144E+00 0.116E+00   0.152E-02 -.710E-03 -.246E-03
 -----------------------------------------------------------------------------------------------
   -.970E-02 0.370E-02 -.870E+02   -.288E-12 -.288E-12 0.888E-13   0.190E-01 -.377E-02 0.868E+02   -.794E-02 0.162E-03 0.938E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008388      0.000415      0.001911
      5.85174      4.41008      7.77832         0.008278     -0.000650      0.002980
      7.23227      0.58482      2.05292        -0.009073      0.000645      0.002427
      1.49040      7.06570      7.77832         0.008461      0.000655      0.002345
      1.17849      1.78907      2.03720        -0.002015      0.006600      0.002050
      7.54419      5.86146      7.76259         0.001875     -0.006458      0.002838
      5.53982      2.03619      2.03720        -0.002993     -0.006163      0.003687
      3.18285      5.61433      7.76259         0.002422      0.006410      0.001778
      3.88750      5.58035      0.47905        -0.001900      0.001273     -0.001499
      4.83517      2.07017      6.20445         0.002068     -0.001644     -0.000355
      8.24884      5.89543      0.47905        -0.001204     -0.001249     -0.000848
      0.47384      1.75509      6.20445         0.001694      0.001198     -0.001776
      2.19921      7.04183      0.44383         0.002930     -0.000288     -0.000999
      6.52346      0.60869      6.16923        -0.002167     -0.001023     -0.001170
      6.56055      4.43396      0.44383         0.003014      0.000206     -0.000443
      2.16213      3.21657      6.16923        -0.003093     -0.000208     -0.001290
      4.95944      4.93485      3.06032         0.006310      0.021564     -0.011721
      3.76324      2.71567      8.78572        -0.002043      0.004535     -0.006243
      0.59810      6.54093      3.06032         0.001979      0.004457     -0.005987
      8.12457      1.10959      8.78572        -0.001912     -0.004538     -0.005902
      4.40000      4.87738      5.22096         0.007128     -0.032040     -0.005694
      4.32268      2.77314     10.94636         0.000094      0.006281      0.002585
      0.03866      6.59841      5.22096        -0.000058      0.006221      0.003042
      8.68401      1.05212     10.94636         0.000112     -0.006265      0.001758
      2.37244      2.12406      1.73943         0.014129     -0.016603     -0.014088
      6.35023      5.52646      7.46483        -0.014560      0.016271     -0.013805
      6.73378      1.70120      1.73943         0.016190      0.015124     -0.013593
      1.98889      5.94933      7.46483        -0.014990     -0.016244     -0.014157
      2.81168      6.04831      0.95156        -0.005254     -0.007188      0.013208
      5.91099      1.60222      6.67695         0.003459      0.009201      0.013025
      7.17302      5.42748      0.95156        -0.005405      0.007259      0.013208
      1.54966      2.22304      6.67695         0.005593     -0.007382      0.013335
      4.70718      4.30298      4.13649        -0.003782      0.010818     -0.024862
      4.01549      3.34754      9.86189         0.000801     -0.014554      0.005286
      0.34584      7.17281      4.13649        -0.000884     -0.014559      0.005349
      8.37683      0.47772      9.86189         0.000744      0.014551      0.005125
      2.98832      1.39735      1.17067        -0.001026      0.002144      0.001064
      5.73435      6.25318      6.89606         0.001097     -0.002099      0.001162
      7.34966      2.42791      1.17067        -0.001143     -0.002208      0.001086
      1.37301      5.22261      6.89606         0.000978      0.002191      0.001072
      2.37727      5.57205      1.85315         0.000255      0.001144     -0.000510
      6.34540      2.07847      7.57855        -0.000096     -0.001095     -0.000471
      6.73861      5.90374      1.85315         0.000131     -0.001206     -0.000440
      1.98406      1.74679      7.57855        -0.000278      0.001146     -0.000524
      4.76269      3.19589      4.10686        -0.007164      0.004880      0.041501
      3.95998      4.45464      9.83976         0.000180     -0.000964     -0.001189
      0.40136      0.62937      4.11436        -0.000212     -0.000940     -0.001176
      8.32132      7.02115      9.83976         0.000166      0.000956     -0.001203
      0.71609      4.85159      3.46300        -0.000764      0.002443      0.001405
      8.00658      2.79893      9.18840         0.000724     -0.002427      0.001387
      5.07743      6.62420      3.46300        -0.000665     -0.004362      0.000322
      3.64524      1.02633      9.18840         0.000741      0.002428      0.001386
      0.74117      3.15247      3.13074        -0.002812      0.007549      0.007852
      7.98150      4.49805      8.85614         0.002825     -0.007604      0.007898
      5.10251      0.67279      3.13074        -0.002914     -0.008094      0.008177
      3.62016      6.97773      8.85614         0.002830      0.007653      0.007912
      1.38574      3.72703      4.60455        -0.002697      0.002638     -0.006877
      7.33694      3.92350     10.32994         0.002692     -0.002669     -0.006907
      5.74708      0.09823      4.60455        -0.002722     -0.002433     -0.006754
      2.97560      7.55229     10.32994         0.002688      0.002674     -0.006898
      7.95018      4.68042      4.99747         0.003570     -0.003822     -0.001595
      0.77249      2.97011     10.72287        -0.003646      0.003847     -0.001551
      3.58884      6.79537      4.99747         0.003229      0.004692     -0.001834
      5.13383      0.85515     10.72287        -0.003659     -0.003851     -0.001593
      8.13240      3.03149      5.17369        -0.000725      0.006718     -0.003838
      0.59027      4.61903     10.89909         0.000612     -0.006777     -0.003807
      3.77106      0.79377      5.17369        -0.000525     -0.006382     -0.003679
      4.95161      6.85675     10.89909         0.000583      0.006775     -0.003808
      0.63090      3.88174      3.88237         0.009261     -0.005317     -0.001357
      8.09177      3.76879      9.60776        -0.009267      0.005326     -0.001359
      4.99224      7.59405      3.88237         0.009197      0.006636     -0.001179
      3.73043      0.05648      9.60776        -0.009385     -0.005342     -0.001205
      8.04581      3.79255      4.47702        -0.010657     -0.004221      0.003270
      0.67686      3.85797     10.20242         0.010560      0.004145      0.003594
      3.68447      0.03271      4.47702        -0.010221      0.003499      0.003948
      5.03820      7.61781     10.20242         0.010760     -0.004169      0.003158
      4.72373      3.82033      1.26521         0.000566      0.002209     -0.002640
      3.99894      3.83020      6.99060        -0.000388     -0.002368     -0.001665
      0.36239      0.00493      1.26521         0.000830     -0.000882     -0.001769
      8.36028      7.64559      6.99060        -0.001066      0.000910     -0.001878
 -----------------------------------------------------------------------------------
    total drift:                                0.001357      0.000092     -0.159985


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62178621 eV

  energy  without entropy=     -482.63902524  energy(sigma->0) =     -482.62753255

 d Force = 0.1650959E-04[-0.623E-03, 0.656E-03]  d Energy = 0.4802585E-04-0.315E-04
 d Force =-0.9693819E-02[-0.113E-01,-0.805E-02]  d Ewald  =-0.9691870E-02-0.195E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  42/ 66
  Displacement:        2/  2
  Total:              84/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   34.35: real time   35.79


----------------------------------------- Iteration   86(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.78: real time    4.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.87: real time    4.88

 eigenvalue-minimisations  :  3912
 total energy-change (2. order) : 0.7579849E-04  (-0.3333728E-02)
 number of electron     312.0020647 magnetization 
 augmentation part       51.5867774 magnetization 

 Broyden mixing:
  rms(total) = 0.52877E-02    rms(broyden)= 0.52780E-02
  rms(prec ) = 0.58889E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.19953689
  -Hartree energ DENC   =    -10132.45497350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33275711
  PAW double counting   =     28141.81233391   -28902.95269058
  entropy T*S    EENTRO =         0.01725072
  eigenvalues    EBANDS =     -2544.56604946
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62171022 eV

  energy without entropy =     -482.63896094  energy(sigma->0) =     -482.62746046


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   86(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.50: real time    5.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.58: real time    5.59

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.1077824E-04  (-0.2211933E-04)
 number of electron     312.0020647 magnetization 
 augmentation part       51.5867948 magnetization 

 Broyden mixing:
  rms(total) = 0.31439E-02    rms(broyden)= 0.31427E-02
  rms(prec ) = 0.34912E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2100
  2.2100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.19953689
  -Hartree energ DENC   =    -10132.45015095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33239534
  PAW double counting   =     28141.68507204   -28902.82560809
  entropy T*S    EENTRO =         0.01724737
  eigenvalues    EBANDS =     -2544.57033830
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62172100 eV

  energy without entropy =     -482.63896837  energy(sigma->0) =     -482.62747012


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   86(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.36: real time    5.36
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.43: real time    5.45

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) :-0.3702248E-06  (-0.3023040E-05)
 number of electron     312.0020647 magnetization 
 augmentation part       51.5868139 magnetization 

 Broyden mixing:
  rms(total) = 0.47545E-03    rms(broyden)= 0.47492E-03
  rms(prec ) = 0.58416E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6656
  0.9797  2.3515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.19953689
  -Hartree energ DENC   =    -10132.44960177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33221267
  PAW double counting   =     28141.61000794   -28902.75043613
  entropy T*S    EENTRO =         0.01724060
  eigenvalues    EBANDS =     -2544.57080628
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62172137 eV

  energy without entropy =     -482.63896197  energy(sigma->0) =     -482.62746824


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   86(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.50: real time    5.50
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.54: real time    5.55

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.2026832E-06  (-0.3003949E-06)
 number of electron     312.0020647 magnetization 
 augmentation part       51.5868139 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.19953689
  -Hartree energ DENC   =    -10132.45292899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33232469
  PAW double counting   =     28141.60717647   -28902.74782999
  entropy T*S    EENTRO =         0.01724344
  eigenvalues    EBANDS =     -2544.56736878
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62172157 eV

  energy without entropy =     -482.63896501  energy(sigma->0) =     -482.62746938


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8700
   2-  1s   -505.8693
   3-  1s   -505.8689
   4-  1s   -505.8691
   5-  1s   -506.0270
   6-  1s   -506.0269
   7-  1s   -506.0267
   8-  1s   -506.0269
   9-  1s   -506.0326
  10-  1s   -506.0322
  11-  1s   -506.0315
  12-  1s   -506.0317
  13-  1s   -506.1474
  14-  1s   -506.1471
  15-  1s   -506.1465
  16-  1s   -506.1463
  17-  1s   -505.9743
  18-  1s   -505.9741
  19-  1s   -505.9729
  20-  1s   -505.9740
  21-  1s   -505.9163
  22-  1s   -505.9165
  23-  1s   -505.9156
  24-  1s   -505.9163
  25-  1s   -267.2576
  26-  1s   -267.2573
  27-  1s   -267.2570
  28-  1s   -267.2572
  29-  1s   -267.3750
  30-  1s   -267.3743
  31-  1s   -267.3736
  32-  1s   -267.3738
  33-  1s   -267.2751
  34-  1s   -267.2752
  35-  1s   -267.2744
  36-  1s   -267.2751
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3161
  70-  1s   -378.3143
  71-  1s   -378.3146
  72-  1s   -378.3144
  73-  1s   -376.6163
  74-  1s   -376.6140
  75-  1s   -376.6142
  76-  1s   -376.6141
  77-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5718  3p    -77.7692
     
  78-  1s  -9518.5432  2s  -1151.9873  2p   -997.6375  3s   -123.5717  3p    -77.7690
     
  79-  1s  -9518.5430  2s  -1151.9871  2p   -997.6373  3s   -123.5715  3p    -77.7688
     
  80-  1s  -9518.5431  2s  -1151.9872  2p   -997.6374  3s   -123.5716  3p    -77.7689
     

 E-fermi :  -0.6833     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0695      2.00000
      2     -22.0259      2.00000
      3     -21.9417      2.00000
      4     -21.9398      2.00000
      5     -21.8683      2.00000
      6     -21.8676      2.00000
      7     -21.8349      2.00000
      8     -21.8229      2.00000
      9     -21.8085      2.00000
     10     -21.7901      2.00000
     11     -21.7844      2.00000
     12     -21.7672      2.00000
     13     -20.0410      2.00000
     14     -20.0339      2.00000
     15     -20.0314      2.00000
     16     -20.0293      2.00000
     17     -19.8456      2.00000
     18     -19.7950      2.00000
     19     -19.6585      2.00000
     20     -19.6541      2.00000
     21     -19.5994      2.00000
     22     -19.5810      2.00000
     23     -19.5560      2.00000
     24     -19.5424      2.00000
     25     -19.5182      2.00000
     26     -19.4683      2.00000
     27     -19.4674      2.00000
     28     -19.4651      2.00000
     29     -14.4716      2.00000
     30     -14.4687      2.00000
     31     -14.4630      2.00000
     32     -14.4612      2.00000
     33      -9.9362      2.00000
     34      -9.8824      2.00000
     35      -9.8632      2.00000
     36      -9.8045      2.00000
     37      -9.7414      2.00000
     38      -9.6708      2.00000
     39      -9.5969      2.00000
     40      -9.5915      2.00000
     41      -9.2702      2.00000
     42      -9.1524      2.00000
     43      -9.1302      2.00000
     44      -9.0392      2.00000
     45      -8.5979      2.00000
     46      -8.5955      2.00000
     47      -8.5896      2.00000
     48      -8.5686      2.00000
     49      -8.5227      2.00000
     50      -8.5209      2.00000
     51      -8.2614      2.00000
     52      -8.2450      2.00000
     53      -8.2313      2.00000
     54      -8.2240      2.00000
     55      -7.8152      2.00000
     56      -7.6452      2.00000
     57      -7.6281      2.00000
     58      -7.6091      2.00000
     59      -7.5385      2.00000
     60      -7.4430      2.00000
     61      -7.4297      2.00000
     62      -7.4200      2.00000
     63      -7.3520      2.00000
     64      -7.3361      2.00000
     65      -7.1539      2.00000
     66      -7.1378      2.00000
     67      -7.1301      2.00000
     68      -7.0494      2.00000
     69      -6.8060      2.00000
     70      -6.7700      2.00000
     71      -6.7394      2.00000
     72      -6.7286      2.00000
     73      -6.6529      2.00000
     74      -6.5493      2.00000
     75      -6.4862      2.00000
     76      -6.3976      2.00000
     77      -6.2658      2.00000
     78      -6.2069      2.00000
     79      -6.1104      2.00000
     80      -6.0830      2.00000
     81      -6.0537      2.00000
     82      -5.9080      2.00000
     83      -5.7576      2.00000
     84      -5.7159      2.00000
     85      -5.6815      2.00000
     86      -5.5978      2.00000
     87      -5.5753      2.00000
     88      -5.5553      2.00000
     89      -5.4952      2.00000
     90      -5.4484      2.00000
     91      -5.4179      2.00000
     92      -5.4024      2.00000
     93      -5.3014      2.00000
     94      -5.2336      2.00000
     95      -5.1430      2.00000
     96      -5.0656      2.00000
     97      -4.9866      2.00000
     98      -4.9593      2.00000
     99      -4.8246      2.00000
    100      -4.7698      2.00000
    101      -4.7548      2.00000
    102      -4.6332      2.00000
    103      -4.5852      2.00000
    104      -4.5692      2.00000
    105      -4.5182      2.00000
    106      -4.4820      2.00000
    107      -4.4393      2.00000
    108      -4.4192      2.00000
    109      -4.2606      2.00000
    110      -4.2431      2.00000
    111      -4.2036      2.00000
    112      -4.1353      2.00000
    113      -4.0991      2.00000
    114      -3.8959      2.00000
    115      -3.7723      2.00000
    116      -3.7673      2.00000
    117      -3.7465      2.00000
    118      -3.3497      2.00000
    119      -2.9819      2.00000
    120      -2.8443      2.00000
    121      -2.8106      2.00000
    122      -2.7219      2.00000
    123      -2.6722      2.00000
    124      -2.6624      2.00000
    125      -2.5901      2.00000
    126      -2.5053      2.00000
    127      -2.4766      2.00000
    128      -2.4440      2.00000
    129      -2.3614      2.00000
    130      -2.3130      2.00000
    131      -2.2924      2.00000
    132      -2.2895      2.00000
    133      -2.2026      2.00000
    134      -2.1680      2.00000
    135      -2.1078      2.00000
    136      -2.0874      2.00000
    137      -2.0759      2.00000
    138      -2.0560      2.00000
    139      -1.8704      2.00000
    140      -1.8644      2.00000
    141      -1.8266      2.00000
    142      -1.6534      2.00000
    143      -1.6413      2.00000
    144      -1.6301      2.00000
    145      -1.3524      2.00000
    146      -1.3060      2.00000
    147      -1.3059      2.00000
    148      -1.2423      2.00000
    149      -1.2414      2.00000
    150      -1.2143      2.00000
    151      -1.1646      2.00000
    152      -1.0575      2.00000
    153      -1.0274      2.00001
    154      -0.8155      2.06836
    155      -0.7469      1.87104
    156      -0.6972      1.23220
    157       3.5926      0.00000
    158       3.6314      0.00000
    159       3.6916      0.00000
    160       3.7629      0.00000
    161       3.7823      0.00000
    162       3.8890      0.00000
    163       4.0245      0.00000
    164       4.0733      0.00000
    165       4.1128      0.00000
    166       4.1258      0.00000
    167       4.2117      0.00000
    168       4.3917      0.00000
    169       4.6193      0.00000
    170       5.1042      0.00000
    171       5.7007      0.00000
    172       5.8606      0.00000
    173       6.0730      0.00000
    174       6.1391      0.00000
    175       6.3183      0.00000
    176       6.3980      0.00000
    177       6.5798      0.00000
    178       6.5971      0.00000
    179       6.7145      0.00000
    180       6.7667      0.00000
    181       6.8680      0.00000
    182       7.1121      0.00000
    183       7.1318      0.00000
    184       7.4117      0.00000
    185       7.4701      0.00000
    186       7.6085      0.00000
    187       7.7291      0.00000
    188       7.7440      0.00000
    189       7.8672      0.00000
    190       7.9225      0.00000
    191       8.0119      0.00000
    192       8.2313      0.00000
    193       8.2321      0.00000
    194       8.2656      0.00000
    195       8.3172      0.00000
    196       8.4357      0.00000
    197       8.5590      0.00000
    198       8.7078      0.00000
    199       8.7363      0.00000
    200       8.7645      0.00000
    201       8.9233      0.00000
    202       9.0854      0.00000
    203       9.2593      0.00000
    204       9.2759      0.00000
    205       9.2801      0.00000
    206       9.3807      0.00000
    207       9.4434      0.00000
    208       9.5957      0.00000
    209       9.7446      0.00000
    210       9.7467      0.00000
    211       9.7598      0.00000
    212       9.9045      0.00000
    213       9.9970      0.00000
    214      10.1729      0.00000
    215      10.1789      0.00000
    216      10.1920      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0432      2.00000
      2     -22.0047      2.00000
      3     -21.9828      2.00000
      4     -21.9604      2.00000
      5     -21.8561      2.00000
      6     -21.8537      2.00000
      7     -21.8359      2.00000
      8     -21.8294      2.00000
      9     -21.8069      2.00000
     10     -21.7997      2.00000
     11     -21.7816      2.00000
     12     -21.7715      2.00000
     13     -20.0382      2.00000
     14     -20.0339      2.00000
     15     -20.0328      2.00000
     16     -20.0300      2.00000
     17     -19.8037      2.00000
     18     -19.7602      2.00000
     19     -19.7128      2.00000
     20     -19.6908      2.00000
     21     -19.5783      2.00000
     22     -19.5606      2.00000
     23     -19.5500      2.00000
     24     -19.5417      2.00000
     25     -19.5152      2.00000
     26     -19.4889      2.00000
     27     -19.4732      2.00000
     28     -19.4718      2.00000
     29     -14.4699      2.00000
     30     -14.4667      2.00000
     31     -14.4644      2.00000
     32     -14.4628      2.00000
     33      -9.9201      2.00000
     34      -9.8901      2.00000
     35      -9.8379      2.00000
     36      -9.8088      2.00000
     37      -9.7192      2.00000
     38      -9.6564      2.00000
     39      -9.6427      2.00000
     40      -9.6178      2.00000
     41      -9.2393      2.00000
     42      -9.1816      2.00000
     43      -9.0573      2.00000
     44      -9.0247      2.00000
     45      -8.6111      2.00000
     46      -8.6013      2.00000
     47      -8.5868      2.00000
     48      -8.5761      2.00000
     49      -8.4769      2.00000
     50      -8.4166      2.00000
     51      -8.2990      2.00000
     52      -8.2584      2.00000
     53      -8.2431      2.00000
     54      -8.1904      2.00000
     55      -8.1114      2.00000
     56      -7.9647      2.00000
     57      -7.5918      2.00000
     58      -7.5276      2.00000
     59      -7.4519      2.00000
     60      -7.4186      2.00000
     61      -7.4182      2.00000
     62      -7.3911      2.00000
     63      -7.3871      2.00000
     64      -7.3547      2.00000
     65      -7.1445      2.00000
     66      -7.1304      2.00000
     67      -7.0804      2.00000
     68      -7.0583      2.00000
     69      -6.7839      2.00000
     70      -6.7303      2.00000
     71      -6.6841      2.00000
     72      -6.6361      2.00000
     73      -6.5888      2.00000
     74      -6.5628      2.00000
     75      -6.4222      2.00000
     76      -6.3954      2.00000
     77      -6.3060      2.00000
     78      -6.2467      2.00000
     79      -6.2126      2.00000
     80      -6.1388      2.00000
     81      -5.9829      2.00000
     82      -5.8488      2.00000
     83      -5.8426      2.00000
     84      -5.7270      2.00000
     85      -5.6903      2.00000
     86      -5.6156      2.00000
     87      -5.5824      2.00000
     88      -5.5567      2.00000
     89      -5.5081      2.00000
     90      -5.4913      2.00000
     91      -5.4290      2.00000
     92      -5.4173      2.00000
     93      -5.1947      2.00000
     94      -5.1609      2.00000
     95      -5.1482      2.00000
     96      -5.0744      2.00000
     97      -4.8650      2.00000
     98      -4.8111      2.00000
     99      -4.7857      2.00000
    100      -4.6900      2.00000
    101      -4.6794      2.00000
    102      -4.6265      2.00000
    103      -4.6242      2.00000
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    105      -4.5651      2.00000
    106      -4.5116      2.00000
    107      -4.4949      2.00000
    108      -4.4375      2.00000
    109      -4.2507      2.00000
    110      -4.2288      2.00000
    111      -4.1595      2.00000
    112      -4.1435      2.00000
    113      -4.1034      2.00000
    114      -4.0448      2.00000
    115      -4.0237      2.00000
    116      -3.9783      2.00000
    117      -3.6304      2.00000
    118      -3.2885      2.00000
    119      -3.2715      2.00000
    120      -3.1070      2.00000
    121      -2.6446      2.00000
    122      -2.6422      2.00000
    123      -2.5922      2.00000
    124      -2.5396      2.00000
    125      -2.4780      2.00000
    126      -2.4318      2.00000
    127      -2.3998      2.00000
    128      -2.3958      2.00000
    129      -2.3097      2.00000
    130      -2.2703      2.00000
    131      -2.2413      2.00000
    132      -2.2004      2.00000
    133      -2.1935      2.00000
    134      -2.1640      2.00000
    135      -2.1445      2.00000
    136      -2.1198      2.00000
    137      -2.0770      2.00000
    138      -2.0134      2.00000
    139      -1.9754      2.00000
    140      -1.8600      2.00000
    141      -1.8550      2.00000
    142      -1.7261      2.00000
    143      -1.6653      2.00000
    144      -1.6590      2.00000
    145      -1.3643      2.00000
    146      -1.2939      2.00000
    147      -1.2857      2.00000
    148      -1.2706      2.00000
    149      -1.1882      2.00000
    150      -1.1798      2.00000
    151      -1.0919      2.00000
    152      -1.0398      2.00001
    153      -0.9924      2.00011
    154      -0.9056      2.00730
    155      -0.8503      2.03978
    156      -0.8218      2.06462
    157       3.6025      0.00000
    158       3.6734      0.00000
    159       3.7485      0.00000
    160       3.8152      0.00000
    161       3.8480      0.00000
    162       3.8715      0.00000
    163       3.9510      0.00000
    164       3.9862      0.00000
    165       4.0917      0.00000
    166       4.1527      0.00000
    167       4.2195      0.00000
    168       4.3335      0.00000
    169       4.8233      0.00000
    170       5.2863      0.00000
    171       5.2944      0.00000
    172       5.6494      0.00000
    173       6.0294      0.00000
    174       6.0914      0.00000
    175       6.2613      0.00000
    176       6.3014      0.00000
    177       6.5863      0.00000
    178       6.6039      0.00000
    179       6.7459      0.00000
    180       6.8537      0.00000
    181       6.9321      0.00000
    182       7.0514      0.00000
    183       7.1396      0.00000
    184       7.2961      0.00000
    185       7.4431      0.00000
    186       7.5853      0.00000
    187       7.6267      0.00000
    188       7.8734      0.00000
    189       7.9644      0.00000
    190       7.9942      0.00000
    191       8.1637      0.00000
    192       8.1969      0.00000
    193       8.3439      0.00000
    194       8.4215      0.00000
    195       8.4647      0.00000
    196       8.5281      0.00000
    197       8.6286      0.00000
    198       8.7015      0.00000
    199       8.7915      0.00000
    200       8.9028      0.00000
    201       9.0014      0.00000
    202       9.1235      0.00000
    203       9.1611      0.00000
    204       9.2237      0.00000
    205       9.2476      0.00000
    206       9.2971      0.00000
    207       9.3246      0.00000
    208       9.5394      0.00000
    209       9.6533      0.00000
    210       9.7179      0.00000
    211       9.9638      0.00000
    212      10.0198      0.00000
    213      10.0673      0.00000
    214      10.0992      0.00000
    215      10.1427      0.00000
    216      10.1591      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0388      2.00000
      2     -22.0117      2.00000
      3     -21.9326      2.00000
      4     -21.9311      2.00000
      5     -21.9005      2.00000
      6     -21.8936      2.00000
      7     -21.8293      2.00000
      8     -21.8238      2.00000
      9     -21.8069      2.00000
     10     -21.7991      2.00000
     11     -21.7889      2.00000
     12     -21.7739      2.00000
     13     -20.0361      2.00000
     14     -20.0325      2.00000
     15     -20.0318      2.00000
     16     -20.0294      2.00000
     17     -19.8130      2.00000
     18     -19.7781      2.00000
     19     -19.6554      2.00000
     20     -19.6463      2.00000
     21     -19.6375      2.00000
     22     -19.6327      2.00000
     23     -19.5344      2.00000
     24     -19.5307      2.00000
     25     -19.4988      2.00000
     26     -19.4781      2.00000
     27     -19.4732      2.00000
     28     -19.4711      2.00000
     29     -14.4698      2.00000
     30     -14.4667      2.00000
     31     -14.4642      2.00000
     32     -14.4629      2.00000
     33      -9.8441      2.00000
     34      -9.7941      2.00000
     35      -9.7736      2.00000
     36      -9.7059      2.00000
     37      -9.6741      2.00000
     38      -9.6369      2.00000
     39      -9.5730      2.00000
     40      -9.5265      2.00000
     41      -9.4218      2.00000
     42      -9.2920      2.00000
     43      -9.2448      2.00000
     44      -9.2038      2.00000
     45      -8.7062      2.00000
     46      -8.6953      2.00000
     47      -8.5775      2.00000
     48      -8.5730      2.00000
     49      -8.4448      2.00000
     50      -8.4292      2.00000
     51      -8.2631      2.00000
     52      -8.2578      2.00000
     53      -8.2113      2.00000
     54      -8.1834      2.00000
     55      -8.0535      2.00000
     56      -7.9379      2.00000
     57      -7.5540      2.00000
     58      -7.5182      2.00000
     59      -7.4890      2.00000
     60      -7.4625      2.00000
     61      -7.4229      2.00000
     62      -7.3791      2.00000
     63      -7.3589      2.00000
     64      -7.3423      2.00000
     65      -7.1026      2.00000
     66      -7.1006      2.00000
     67      -7.0745      2.00000
     68      -7.0382      2.00000
     69      -6.7312      2.00000
     70      -6.6750      2.00000
     71      -6.6706      2.00000
     72      -6.6219      2.00000
     73      -6.5952      2.00000
     74      -6.5836      2.00000
     75      -6.4891      2.00000
     76      -6.4870      2.00000
     77      -6.3049      2.00000
     78      -6.3007      2.00000
     79      -6.2250      2.00000
     80      -6.2184      2.00000
     81      -6.0021      2.00000
     82      -5.9203      2.00000
     83      -5.7781      2.00000
     84      -5.7513      2.00000
     85      -5.6539      2.00000
     86      -5.5924      2.00000
     87      -5.5794      2.00000
     88      -5.5470      2.00000
     89      -5.5110      2.00000
     90      -5.4607      2.00000
     91      -5.4116      2.00000
     92      -5.3729      2.00000
     93      -5.2122      2.00000
     94      -5.1964      2.00000
     95      -5.0996      2.00000
     96      -5.0972      2.00000
     97      -4.8520      2.00000
     98      -4.8305      2.00000
     99      -4.7711      2.00000
    100      -4.7233      2.00000
    101      -4.6761      2.00000
    102      -4.6628      2.00000
    103      -4.6124      2.00000
    104      -4.5614      2.00000
    105      -4.5480      2.00000
    106      -4.5124      2.00000
    107      -4.4852      2.00000
    108      -4.4491      2.00000
    109      -4.2617      2.00000
    110      -4.2406      2.00000
    111      -4.2061      2.00000
    112      -4.2026      2.00000
    113      -4.1598      2.00000
    114      -4.0604      2.00000
    115      -4.0584      2.00000
    116      -4.0022      2.00000
    117      -3.4907      2.00000
    118      -3.2126      2.00000
    119      -3.0638      2.00000
    120      -2.9919      2.00000
    121      -2.6184      2.00000
    122      -2.6127      2.00000
    123      -2.5434      2.00000
    124      -2.5338      2.00000
    125      -2.4467      2.00000
    126      -2.4230      2.00000
    127      -2.4093      2.00000
    128      -2.3027      2.00000
    129      -2.3020      2.00000
    130      -2.2636      2.00000
    131      -2.2497      2.00000
    132      -2.1938      2.00000
    133      -2.1836      2.00000
    134      -2.1644      2.00000
    135      -2.1169      2.00000
    136      -2.1049      2.00000
    137      -2.0173      2.00000
    138      -2.0167      2.00000
    139      -1.9463      2.00000
    140      -1.9212      2.00000
    141      -1.8354      2.00000
    142      -1.8175      2.00000
    143      -1.7745      2.00000
    144      -1.7217      2.00000
    145      -1.4765      2.00000
    146      -1.4474      2.00000
    147      -1.2749      2.00000
    148      -1.2672      2.00000
    149      -1.1785      2.00000
    150      -1.1451      2.00000
    151      -1.0648      2.00000
    152      -1.0283      2.00001
    153      -1.0067      2.00005
    154      -0.8851      2.01511
    155      -0.8639      2.02845
    156      -0.8229      2.06388
    157       3.5485      0.00000
    158       3.5730      0.00000
    159       3.7213      0.00000
    160       3.7604      0.00000
    161       3.8019      0.00000
    162       3.8603      0.00000
    163       3.9231      0.00000
    164       3.9592      0.00000
    165       4.1970      0.00000
    166       4.2069      0.00000
    167       4.2894      0.00000
    168       4.3674      0.00000
    169       4.9106      0.00000
    170       5.3493      0.00000
    171       5.5831      0.00000
    172       5.7685      0.00000
    173       6.0290      0.00000
    174       6.1430      0.00000
    175       6.1570      0.00000
    176       6.3160      0.00000
    177       6.3362      0.00000
    178       6.4100      0.00000
    179       6.5729      0.00000
    180       6.7090      0.00000
    181       6.9487      0.00000
    182       6.9760      0.00000
    183       7.1230      0.00000
    184       7.1969      0.00000
    185       7.6632      0.00000
    186       7.6803      0.00000
    187       7.8104      0.00000
    188       7.9212      0.00000
    189       7.9336      0.00000
    190       8.0558      0.00000
    191       8.0917      0.00000
    192       8.1276      0.00000
    193       8.2232      0.00000
    194       8.2392      0.00000
    195       8.3943      0.00000
    196       8.5072      0.00000
    197       8.5405      0.00000
    198       8.6672      0.00000
    199       8.8136      0.00000
    200       8.8993      0.00000
    201       8.9016      0.00000
    202       9.0827      0.00000
    203       9.1809      0.00000
    204       9.2042      0.00000
    205       9.2532      0.00000
    206       9.4717      0.00000
    207       9.5550      0.00000
    208       9.6817      0.00000
    209       9.7510      0.00000
    210       9.8051      0.00000
    211       9.8845      0.00000
    212       9.9217      0.00000
    213       9.9909      0.00000
    214      10.0898      0.00000
    215      10.1235      0.00000
    216      10.2170      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9937      2.00000
      3     -21.9660      2.00000
      4     -21.9524      2.00000
      5     -21.8781      2.00000
      6     -21.8761      2.00000
      7     -21.8424      2.00000
      8     -21.8354      2.00000
      9     -21.8121      2.00000
     10     -21.8013      2.00000
     11     -21.7851      2.00000
     12     -21.7758      2.00000
     13     -20.0349      2.00000
     14     -20.0330      2.00000
     15     -20.0318      2.00000
     16     -20.0294      2.00000
     17     -19.7782      2.00000
     18     -19.7492      2.00000
     19     -19.7000      2.00000
     20     -19.6825      2.00000
     21     -19.6025      2.00000
     22     -19.6015      2.00000
     23     -19.5470      2.00000
     24     -19.5450      2.00000
     25     -19.5062      2.00000
     26     -19.5008      2.00000
     27     -19.4688      2.00000
     28     -19.4638      2.00000
     29     -14.4691      2.00000
     30     -14.4657      2.00000
     31     -14.4646      2.00000
     32     -14.4636      2.00000
     33      -9.8343      2.00000
     34      -9.8049      2.00000
     35      -9.7554      2.00000
     36      -9.7153      2.00000
     37      -9.6378      2.00000
     38      -9.6252      2.00000
     39      -9.5848      2.00000
     40      -9.5592      2.00000
     41      -9.3846      2.00000
     42      -9.2986      2.00000
     43      -9.2660      2.00000
     44      -9.2200      2.00000
     45      -8.7178      2.00000
     46      -8.7040      2.00000
     47      -8.5844      2.00000
     48      -8.5740      2.00000
     49      -8.4111      2.00000
     50      -8.3597      2.00000
     51      -8.3017      2.00000
     52      -8.2769      2.00000
     53      -8.2095      2.00000
     54      -8.1348      2.00000
     55      -8.1129      2.00000
     56      -7.9864      2.00000
     57      -7.5386      2.00000
     58      -7.5195      2.00000
     59      -7.4930      2.00000
     60      -7.4695      2.00000
     61      -7.3987      2.00000
     62      -7.3758      2.00000
     63      -7.3633      2.00000
     64      -7.3450      2.00000
     65      -7.0979      2.00000
     66      -7.0934      2.00000
     67      -7.0761      2.00000
     68      -7.0482      2.00000
     69      -6.7523      2.00000
     70      -6.6884      2.00000
     71      -6.6778      2.00000
     72      -6.6446      2.00000
     73      -6.5742      2.00000
     74      -6.5545      2.00000
     75      -6.4766      2.00000
     76      -6.4297      2.00000
     77      -6.3226      2.00000
     78      -6.3090      2.00000
     79      -6.2450      2.00000
     80      -6.2018      2.00000
     81      -5.9885      2.00000
     82      -5.9264      2.00000
     83      -5.8111      2.00000
     84      -5.7786      2.00000
     85      -5.6412      2.00000
     86      -5.6083      2.00000
     87      -5.5738      2.00000
     88      -5.5396      2.00000
     89      -5.5032      2.00000
     90      -5.4849      2.00000
     91      -5.4171      2.00000
     92      -5.3654      2.00000
     93      -5.2237      2.00000
     94      -5.1639      2.00000
     95      -5.1188      2.00000
     96      -5.1046      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7762      2.00000
    100      -4.7384      2.00000
    101      -4.6966      2.00000
    102      -4.6693      2.00000
    103      -4.6252      2.00000
    104      -4.6129      2.00000
    105      -4.5835      2.00000
    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4262      2.00000
    109      -4.2659      2.00000
    110      -4.2482      2.00000
    111      -4.2408      2.00000
    112      -4.2165      2.00000
    113      -4.1151      2.00000
    114      -4.0407      2.00000
    115      -4.0111      2.00000
    116      -3.8817      2.00000
    117      -3.3344      2.00000
    118      -3.1309      2.00000
    119      -2.9352      2.00000
    120      -2.8810      2.00000
    121      -2.8042      2.00000
    122      -2.7640      2.00000
    123      -2.6224      2.00000
    124      -2.5357      2.00000
    125      -2.4783      2.00000
    126      -2.4232      2.00000
    127      -2.3659      2.00000
    128      -2.3337      2.00000
    129      -2.2975      2.00000
    130      -2.2732      2.00000
    131      -2.2433      2.00000
    132      -2.2124      2.00000
    133      -2.1745      2.00000
    134      -2.1128      2.00000
    135      -2.0783      2.00000
    136      -2.0484      2.00000
    137      -2.0131      2.00000
    138      -1.9910      2.00000
    139      -1.9607      2.00000
    140      -1.9284      2.00000
    141      -1.8613      2.00000
    142      -1.8003      2.00000
    143      -1.7546      2.00000
    144      -1.7388      2.00000
    145      -1.4825      2.00000
    146      -1.4481      2.00000
    147      -1.3477      2.00000
    148      -1.2881      2.00000
    149      -1.2335      2.00000
    150      -1.1692      2.00000
    151      -1.1342      2.00000
    152      -1.1052      2.00000
    153      -0.9555      2.00081
    154      -0.8919      2.01201
    155      -0.8303      2.05797
    156      -0.7745      2.02668
    157       3.5956      0.00000
    158       3.6406      0.00000
    159       3.7019      0.00000
    160       3.7618      0.00000
    161       3.8257      0.00000
    162       3.8755      0.00000
    163       3.9049      0.00000
    164       3.9478      0.00000
    165       4.1306      0.00000
    166       4.2147      0.00000
    167       4.2622      0.00000
    168       4.3310      0.00000
    169       5.0678      0.00000
    170       5.4354      0.00000
    171       5.5028      0.00000
    172       5.7117      0.00000
    173       5.8473      0.00000
    174       5.9910      0.00000
    175       6.0466      0.00000
    176       6.1654      0.00000
    177       6.3460      0.00000
    178       6.3960      0.00000
    179       6.4597      0.00000
    180       6.6034      0.00000
    181       7.0558      0.00000
    182       7.1064      0.00000
    183       7.2682      0.00000
    184       7.3399      0.00000
    185       7.6642      0.00000
    186       7.7634      0.00000
    187       7.8529      0.00000
    188       7.9515      0.00000
    189       8.0360      0.00000
    190       8.0688      0.00000
    191       8.1405      0.00000
    192       8.2208      0.00000
    193       8.3416      0.00000
    194       8.3701      0.00000
    195       8.4273      0.00000
    196       8.4787      0.00000
    197       8.6133      0.00000
    198       8.6651      0.00000
    199       8.8272      0.00000
    200       8.9435      0.00000
    201       9.0518      0.00000
    202       9.1141      0.00000
    203       9.1671      0.00000
    204       9.2754      0.00000
    205       9.3041      0.00000
    206       9.4134      0.00000
    207       9.5103      0.00000
    208       9.5726      0.00000
    209       9.6629      0.00000
    210       9.7451      0.00000
    211       9.8147      0.00000
    212       9.8997      0.00000
    213       9.9862      0.00000
    214      10.0331      0.00000
    215      10.1086      0.00000
    216      10.1511      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0432      2.00000
      2     -22.0047      2.00000
      3     -21.9828      2.00000
      4     -21.9604      2.00000
      5     -21.8561      2.00000
      6     -21.8537      2.00000
      7     -21.8359      2.00000
      8     -21.8294      2.00000
      9     -21.8069      2.00000
     10     -21.7997      2.00000
     11     -21.7816      2.00000
     12     -21.7715      2.00000
     13     -20.0383      2.00000
     14     -20.0339      2.00000
     15     -20.0326      2.00000
     16     -20.0301      2.00000
     17     -19.8037      2.00000
     18     -19.7602      2.00000
     19     -19.7128      2.00000
     20     -19.6908      2.00000
     21     -19.5783      2.00000
     22     -19.5606      2.00000
     23     -19.5500      2.00000
     24     -19.5417      2.00000
     25     -19.5152      2.00000
     26     -19.4889      2.00000
     27     -19.4732      2.00000
     28     -19.4718      2.00000
     29     -14.4699      2.00000
     30     -14.4667      2.00000
     31     -14.4644      2.00000
     32     -14.4628      2.00000
     33      -9.9200      2.00000
     34      -9.8904      2.00000
     35      -9.8376      2.00000
     36      -9.8090      2.00000
     37      -9.7192      2.00000
     38      -9.6565      2.00000
     39      -9.6427      2.00000
     40      -9.6178      2.00000
     41      -9.2393      2.00000
     42      -9.1815      2.00000
     43      -9.0573      2.00000
     44      -9.0247      2.00000
     45      -8.6111      2.00000
     46      -8.6015      2.00000
     47      -8.5870      2.00000
     48      -8.5758      2.00000
     49      -8.4763      2.00000
     50      -8.4172      2.00000
     51      -8.2993      2.00000
     52      -8.2583      2.00000
     53      -8.2428      2.00000
     54      -8.1905      2.00000
     55      -8.1112      2.00000
     56      -7.9648      2.00000
     57      -7.5918      2.00000
     58      -7.5276      2.00000
     59      -7.4518      2.00000
     60      -7.4188      2.00000
     61      -7.4182      2.00000
     62      -7.3912      2.00000
     63      -7.3870      2.00000
     64      -7.3546      2.00000
     65      -7.1437      2.00000
     66      -7.1311      2.00000
     67      -7.0810      2.00000
     68      -7.0578      2.00000
     69      -6.7838      2.00000
     70      -6.7304      2.00000
     71      -6.6841      2.00000
     72      -6.6361      2.00000
     73      -6.5887      2.00000
     74      -6.5629      2.00000
     75      -6.4221      2.00000
     76      -6.3956      2.00000
     77      -6.3060      2.00000
     78      -6.2467      2.00000
     79      -6.2126      2.00000
     80      -6.1388      2.00000
     81      -5.9829      2.00000
     82      -5.8488      2.00000
     83      -5.8426      2.00000
     84      -5.7270      2.00000
     85      -5.6903      2.00000
     86      -5.6157      2.00000
     87      -5.5824      2.00000
     88      -5.5567      2.00000
     89      -5.5081      2.00000
     90      -5.4913      2.00000
     91      -5.4290      2.00000
     92      -5.4173      2.00000
     93      -5.1945      2.00000
     94      -5.1611      2.00000
     95      -5.1482      2.00000
     96      -5.0743      2.00000
     97      -4.8649      2.00000
     98      -4.8112      2.00000
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    110      -4.2288      2.00000
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    114      -4.0447      2.00000
    115      -4.0238      2.00000
    116      -3.9783      2.00000
    117      -3.6304      2.00000
    118      -3.2885      2.00000
    119      -3.2716      2.00000
    120      -3.1069      2.00000
    121      -2.6446      2.00000
    122      -2.6422      2.00000
    123      -2.5922      2.00000
    124      -2.5396      2.00000
    125      -2.4781      2.00000
    126      -2.4319      2.00000
    127      -2.3997      2.00000
    128      -2.3958      2.00000
    129      -2.3097      2.00000
    130      -2.2703      2.00000
    131      -2.2413      2.00000
    132      -2.2003      2.00000
    133      -2.1934      2.00000
    134      -2.1640      2.00000
    135      -2.1446      2.00000
    136      -2.1198      2.00000
    137      -2.0770      2.00000
    138      -2.0134      2.00000
    139      -1.9754      2.00000
    140      -1.8600      2.00000
    141      -1.8551      2.00000
    142      -1.7261      2.00000
    143      -1.6651      2.00000
    144      -1.6591      2.00000
    145      -1.3643      2.00000
    146      -1.2938      2.00000
    147      -1.2857      2.00000
    148      -1.2707      2.00000
    149      -1.1883      2.00000
    150      -1.1797      2.00000
    151      -1.0918      2.00000
    152      -1.0398      2.00001
    153      -0.9924      2.00011
    154      -0.9056      2.00729
    155      -0.8503      2.03981
    156      -0.8218      2.06463
    157       3.6025      0.00000
    158       3.6734      0.00000
    159       3.7485      0.00000
    160       3.8152      0.00000
    161       3.8479      0.00000
    162       3.8715      0.00000
    163       3.9510      0.00000
    164       3.9862      0.00000
    165       4.0917      0.00000
    166       4.1527      0.00000
    167       4.2195      0.00000
    168       4.3335      0.00000
    169       4.8232      0.00000
    170       5.2866      0.00000
    171       5.2948      0.00000
    172       5.6487      0.00000
    173       6.0286      0.00000
    174       6.0915      0.00000
    175       6.2616      0.00000
    176       6.3022      0.00000
    177       6.5865      0.00000
    178       6.6036      0.00000
    179       6.7456      0.00000
    180       6.8536      0.00000
    181       6.9322      0.00000
    182       7.0518      0.00000
    183       7.1400      0.00000
    184       7.2959      0.00000
    185       7.4437      0.00000
    186       7.5846      0.00000
    187       7.6256      0.00000
    188       7.8728      0.00000
    189       7.9660      0.00000
    190       7.9947      0.00000
    191       8.1637      0.00000
    192       8.1972      0.00000
    193       8.3438      0.00000
    194       8.4213      0.00000
    195       8.4640      0.00000
    196       8.5274      0.00000
    197       8.6284      0.00000
    198       8.7016      0.00000
    199       8.7915      0.00000
    200       8.9033      0.00000
    201       9.0009      0.00000
    202       9.1234      0.00000
    203       9.1616      0.00000
    204       9.2235      0.00000
    205       9.2482      0.00000
    206       9.2981      0.00000
    207       9.3231      0.00000
    208       9.5401      0.00000
    209       9.6536      0.00000
    210       9.7173      0.00000
    211       9.9634      0.00000
    212      10.0207      0.00000
    213      10.0675      0.00000
    214      10.0991      0.00000
    215      10.1428      0.00000
    216      10.1591      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9938      2.00000
      3     -21.9658      2.00000
      4     -21.9525      2.00000
      5     -21.8782      2.00000
      6     -21.8759      2.00000
      7     -21.8425      2.00000
      8     -21.8353      2.00000
      9     -21.8121      2.00000
     10     -21.8012      2.00000
     11     -21.7852      2.00000
     12     -21.7757      2.00000
     13     -20.0350      2.00000
     14     -20.0327      2.00000
     15     -20.0319      2.00000
     16     -20.0295      2.00000
     17     -19.7781      2.00000
     18     -19.7494      2.00000
     19     -19.6998      2.00000
     20     -19.6827      2.00000
     21     -19.6024      2.00000
     22     -19.6015      2.00000
     23     -19.5471      2.00000
     24     -19.5450      2.00000
     25     -19.5062      2.00000
     26     -19.5007      2.00000
     27     -19.4686      2.00000
     28     -19.4640      2.00000
     29     -14.4691      2.00000
     30     -14.4657      2.00000
     31     -14.4647      2.00000
     32     -14.4636      2.00000
     33      -9.8341      2.00000
     34      -9.8052      2.00000
     35      -9.7553      2.00000
     36      -9.7154      2.00000
     37      -9.6378      2.00000
     38      -9.6252      2.00000
     39      -9.5849      2.00000
     40      -9.5591      2.00000
     41      -9.3845      2.00000
     42      -9.2988      2.00000
     43      -9.2658      2.00000
     44      -9.2202      2.00000
     45      -8.7157      2.00000
     46      -8.7062      2.00000
     47      -8.5824      2.00000
     48      -8.5759      2.00000
     49      -8.4109      2.00000
     50      -8.3601      2.00000
     51      -8.3023      2.00000
     52      -8.2760      2.00000
     53      -8.2098      2.00000
     54      -8.1345      2.00000
     55      -8.1126      2.00000
     56      -7.9869      2.00000
     57      -7.5389      2.00000
     58      -7.5192      2.00000
     59      -7.4929      2.00000
     60      -7.4698      2.00000
     61      -7.3989      2.00000
     62      -7.3756      2.00000
     63      -7.3632      2.00000
     64      -7.3448      2.00000
     65      -7.0977      2.00000
     66      -7.0909      2.00000
     67      -7.0793      2.00000
     68      -7.0477      2.00000
     69      -6.7522      2.00000
     70      -6.6884      2.00000
     71      -6.6776      2.00000
     72      -6.6446      2.00000
     73      -6.5744      2.00000
     74      -6.5546      2.00000
     75      -6.4768      2.00000
     76      -6.4296      2.00000
     77      -6.3224      2.00000
     78      -6.3089      2.00000
     79      -6.2451      2.00000
     80      -6.2018      2.00000
     81      -5.9884      2.00000
     82      -5.9264      2.00000
     83      -5.8110      2.00000
     84      -5.7786      2.00000
     85      -5.6412      2.00000
     86      -5.6084      2.00000
     87      -5.5737      2.00000
     88      -5.5395      2.00000
     89      -5.5034      2.00000
     90      -5.4848      2.00000
     91      -5.4170      2.00000
     92      -5.3655      2.00000
     93      -5.2237      2.00000
     94      -5.1640      2.00000
     95      -5.1189      2.00000
     96      -5.1043      2.00000
     97      -4.8880      2.00000
     98      -4.8298      2.00000
     99      -4.7762      2.00000
    100      -4.7383      2.00000
    101      -4.6967      2.00000
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    103      -4.6252      2.00000
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    105      -4.5835      2.00000
    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4261      2.00000
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    110      -4.2483      2.00000
    111      -4.2408      2.00000
    112      -4.2166      2.00000
    113      -4.1150      2.00000
    114      -4.0409      2.00000
    115      -4.0112      2.00000
    116      -3.8817      2.00000
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    125      -2.4783      2.00000
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    150      -1.1691      2.00000
    151      -1.1341      2.00000
    152      -1.1052      2.00000
    153      -0.9557      2.00080
    154      -0.8918      2.01203
    155      -0.8303      2.05796
    156      -0.7744      2.02648
    157       3.5956      0.00000
    158       3.6408      0.00000
    159       3.7016      0.00000
    160       3.7619      0.00000
    161       3.8257      0.00000
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    165       4.1306      0.00000
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    168       4.3310      0.00000
    169       5.0680      0.00000
    170       5.4351      0.00000
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    172       5.7115      0.00000
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    175       6.0463      0.00000
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    177       6.3447      0.00000
    178       6.3968      0.00000
    179       6.4606      0.00000
    180       6.6035      0.00000
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    183       7.2674      0.00000
    184       7.3403      0.00000
    185       7.6638      0.00000
    186       7.7632      0.00000
    187       7.8536      0.00000
    188       7.9512      0.00000
    189       8.0371      0.00000
    190       8.0686      0.00000
    191       8.1406      0.00000
    192       8.2211      0.00000
    193       8.3409      0.00000
    194       8.3692      0.00000
    195       8.4282      0.00000
    196       8.4785      0.00000
    197       8.6135      0.00000
    198       8.6651      0.00000
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    200       8.9440      0.00000
    201       9.0510      0.00000
    202       9.1153      0.00000
    203       9.1667      0.00000
    204       9.2745      0.00000
    205       9.3042      0.00000
    206       9.4128      0.00000
    207       9.5105      0.00000
    208       9.5729      0.00000
    209       9.6616      0.00000
    210       9.7457      0.00000
    211       9.8147      0.00000
    212       9.8999      0.00000
    213       9.9865      0.00000
    214      10.0332      0.00000
    215      10.1083      0.00000
    216      10.1505      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0388      2.00000
      2     -22.0118      2.00000
      3     -21.9326      2.00000
      4     -21.9311      2.00000
      5     -21.9004      2.00000
      6     -21.8937      2.00000
      7     -21.8297      2.00000
      8     -21.8235      2.00000
      9     -21.8066      2.00000
     10     -21.7992      2.00000
     11     -21.7888      2.00000
     12     -21.7739      2.00000
     13     -20.0359      2.00000
     14     -20.0327      2.00000
     15     -20.0318      2.00000
     16     -20.0293      2.00000
     17     -19.8130      2.00000
     18     -19.7781      2.00000
     19     -19.6553      2.00000
     20     -19.6463      2.00000
     21     -19.6374      2.00000
     22     -19.6328      2.00000
     23     -19.5342      2.00000
     24     -19.5310      2.00000
     25     -19.4986      2.00000
     26     -19.4781      2.00000
     27     -19.4731      2.00000
     28     -19.4711      2.00000
     29     -14.4698      2.00000
     30     -14.4668      2.00000
     31     -14.4642      2.00000
     32     -14.4629      2.00000
     33      -9.8446      2.00000
     34      -9.7942      2.00000
     35      -9.7728      2.00000
     36      -9.7054      2.00000
     37      -9.6739      2.00000
     38      -9.6376      2.00000
     39      -9.5734      2.00000
     40      -9.5263      2.00000
     41      -9.4223      2.00000
     42      -9.2914      2.00000
     43      -9.2448      2.00000
     44      -9.2039      2.00000
     45      -8.7060      2.00000
     46      -8.6953      2.00000
     47      -8.5774      2.00000
     48      -8.5735      2.00000
     49      -8.4449      2.00000
     50      -8.4287      2.00000
     51      -8.2639      2.00000
     52      -8.2580      2.00000
     53      -8.2108      2.00000
     54      -8.1831      2.00000
     55      -8.0534      2.00000
     56      -7.9381      2.00000
     57      -7.5540      2.00000
     58      -7.5182      2.00000
     59      -7.4889      2.00000
     60      -7.4623      2.00000
     61      -7.4228      2.00000
     62      -7.3795      2.00000
     63      -7.3590      2.00000
     64      -7.3422      2.00000
     65      -7.1041      2.00000
     66      -7.0999      2.00000
     67      -7.0731      2.00000
     68      -7.0387      2.00000
     69      -6.7313      2.00000
     70      -6.6750      2.00000
     71      -6.6706      2.00000
     72      -6.6218      2.00000
     73      -6.5952      2.00000
     74      -6.5837      2.00000
     75      -6.4890      2.00000
     76      -6.4871      2.00000
     77      -6.3049      2.00000
     78      -6.3006      2.00000
     79      -6.2250      2.00000
     80      -6.2184      2.00000
     81      -6.0020      2.00000
     82      -5.9205      2.00000
     83      -5.7782      2.00000
     84      -5.7512      2.00000
     85      -5.6538      2.00000
     86      -5.5925      2.00000
     87      -5.5795      2.00000
     88      -5.5470      2.00000
     89      -5.5109      2.00000
     90      -5.4608      2.00000
     91      -5.4116      2.00000
     92      -5.3729      2.00000
     93      -5.2122      2.00000
     94      -5.1965      2.00000
     95      -5.0995      2.00000
     96      -5.0973      2.00000
     97      -4.8520      2.00000
     98      -4.8305      2.00000
     99      -4.7710      2.00000
    100      -4.7234      2.00000
    101      -4.6761      2.00000
    102      -4.6628      2.00000
    103      -4.6123      2.00000
    104      -4.5614      2.00000
    105      -4.5479      2.00000
    106      -4.5124      2.00000
    107      -4.4852      2.00000
    108      -4.4491      2.00000
    109      -4.2618      2.00000
    110      -4.2406      2.00000
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    114      -4.0604      2.00000
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    117      -3.4907      2.00000
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    120      -2.9917      2.00000
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    123      -2.5434      2.00000
    124      -2.5338      2.00000
    125      -2.4466      2.00000
    126      -2.4230      2.00000
    127      -2.4092      2.00000
    128      -2.3027      2.00000
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    130      -2.2636      2.00000
    131      -2.2496      2.00000
    132      -2.1938      2.00000
    133      -2.1836      2.00000
    134      -2.1644      2.00000
    135      -2.1169      2.00000
    136      -2.1049      2.00000
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    138      -2.0167      2.00000
    139      -1.9465      2.00000
    140      -1.9211      2.00000
    141      -1.8354      2.00000
    142      -1.8175      2.00000
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    144      -1.7218      2.00000
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    150      -1.1453      2.00000
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    152      -1.0283      2.00001
    153      -1.0066      2.00005
    154      -0.8851      2.01509
    155      -0.8639      2.02845
    156      -0.8229      2.06387
    157       3.5485      0.00000
    158       3.5730      0.00000
    159       3.7213      0.00000
    160       3.7604      0.00000
    161       3.8019      0.00000
    162       3.8602      0.00000
    163       3.9232      0.00000
    164       3.9591      0.00000
    165       4.1968      0.00000
    166       4.2070      0.00000
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    169       4.9105      0.00000
    170       5.3496      0.00000
    171       5.5835      0.00000
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    173       6.0283      0.00000
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    175       6.1566      0.00000
    176       6.3165      0.00000
    177       6.3358      0.00000
    178       6.4100      0.00000
    179       6.5726      0.00000
    180       6.7094      0.00000
    181       6.9487      0.00000
    182       6.9759      0.00000
    183       7.1230      0.00000
    184       7.1966      0.00000
    185       7.6624      0.00000
    186       7.6810      0.00000
    187       7.8116      0.00000
    188       7.9210      0.00000
    189       7.9329      0.00000
    190       8.0566      0.00000
    191       8.0919      0.00000
    192       8.1270      0.00000
    193       8.2225      0.00000
    194       8.2390      0.00000
    195       8.3950      0.00000
    196       8.5071      0.00000
    197       8.5409      0.00000
    198       8.6665      0.00000
    199       8.8128      0.00000
    200       8.8995      0.00000
    201       8.9007      0.00000
    202       9.0844      0.00000
    203       9.1809      0.00000
    204       9.2035      0.00000
    205       9.2536      0.00000
    206       9.4713      0.00000
    207       9.5545      0.00000
    208       9.6826      0.00000
    209       9.7531      0.00000
    210       9.8041      0.00000
    211       9.8845      0.00000
    212       9.9208      0.00000
    213       9.9904      0.00000
    214      10.0893      0.00000
    215      10.1242      0.00000
    216      10.2169      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0169      2.00000
      2     -21.9938      2.00000
      3     -21.9658      2.00000
      4     -21.9525      2.00000
      5     -21.8781      2.00000
      6     -21.8760      2.00000
      7     -21.8426      2.00000
      8     -21.8353      2.00000
      9     -21.8121      2.00000
     10     -21.8012      2.00000
     11     -21.7852      2.00000
     12     -21.7757      2.00000
     13     -20.0348      2.00000
     14     -20.0329      2.00000
     15     -20.0321      2.00000
     16     -20.0293      2.00000
     17     -19.7781      2.00000
     18     -19.7494      2.00000
     19     -19.6997      2.00000
     20     -19.6828      2.00000
     21     -19.6025      2.00000
     22     -19.6014      2.00000
     23     -19.5473      2.00000
     24     -19.5449      2.00000
     25     -19.5061      2.00000
     26     -19.5008      2.00000
     27     -19.4686      2.00000
     28     -19.4640      2.00000
     29     -14.4691      2.00000
     30     -14.4657      2.00000
     31     -14.4646      2.00000
     32     -14.4636      2.00000
     33      -9.8349      2.00000
     34      -9.8049      2.00000
     35      -9.7544      2.00000
     36      -9.7149      2.00000
     37      -9.6379      2.00000
     38      -9.6262      2.00000
     39      -9.5850      2.00000
     40      -9.5589      2.00000
     41      -9.3849      2.00000
     42      -9.2986      2.00000
     43      -9.2653      2.00000
     44      -9.2203      2.00000
     45      -8.7152      2.00000
     46      -8.7063      2.00000
     47      -8.5830      2.00000
     48      -8.5762      2.00000
     49      -8.4107      2.00000
     50      -8.3592      2.00000
     51      -8.3022      2.00000
     52      -8.2768      2.00000
     53      -8.2101      2.00000
     54      -8.1338      2.00000
     55      -8.1131      2.00000
     56      -7.9869      2.00000
     57      -7.5389      2.00000
     58      -7.5192      2.00000
     59      -7.4928      2.00000
     60      -7.4697      2.00000
     61      -7.3986      2.00000
     62      -7.3759      2.00000
     63      -7.3632      2.00000
     64      -7.3448      2.00000
     65      -7.1005      2.00000
     66      -7.0909      2.00000
     67      -7.0760      2.00000
     68      -7.0483      2.00000
     69      -6.7523      2.00000
     70      -6.6884      2.00000
     71      -6.6776      2.00000
     72      -6.6446      2.00000
     73      -6.5743      2.00000
     74      -6.5547      2.00000
     75      -6.4767      2.00000
     76      -6.4297      2.00000
     77      -6.3224      2.00000
     78      -6.3090      2.00000
     79      -6.2452      2.00000
     80      -6.2018      2.00000
     81      -5.9885      2.00000
     82      -5.9264      2.00000
     83      -5.8111      2.00000
     84      -5.7786      2.00000
     85      -5.6411      2.00000
     86      -5.6085      2.00000
     87      -5.5737      2.00000
     88      -5.5394      2.00000
     89      -5.5034      2.00000
     90      -5.4849      2.00000
     91      -5.4171      2.00000
     92      -5.3654      2.00000
     93      -5.2236      2.00000
     94      -5.1640      2.00000
     95      -5.1189      2.00000
     96      -5.1045      2.00000
     97      -4.8880      2.00000
     98      -4.8298      2.00000
     99      -4.7762      2.00000
    100      -4.7383      2.00000
    101      -4.6966      2.00000
    102      -4.6693      2.00000
    103      -4.6252      2.00000
    104      -4.6129      2.00000
    105      -4.5835      2.00000
    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4261      2.00000
    109      -4.2660      2.00000
    110      -4.2483      2.00000
    111      -4.2408      2.00000
    112      -4.2165      2.00000
    113      -4.1149      2.00000
    114      -4.0409      2.00000
    115      -4.0112      2.00000
    116      -3.8818      2.00000
    117      -3.3344      2.00000
    118      -3.1309      2.00000
    119      -2.9352      2.00000
    120      -2.8806      2.00000
    121      -2.8043      2.00000
    122      -2.7640      2.00000
    123      -2.6223      2.00000
    124      -2.5357      2.00000
    125      -2.4783      2.00000
    126      -2.4231      2.00000
    127      -2.3660      2.00000
    128      -2.3339      2.00000
    129      -2.2976      2.00000
    130      -2.2732      2.00000
    131      -2.2434      2.00000
    132      -2.2123      2.00000
    133      -2.1744      2.00000
    134      -2.1129      2.00000
    135      -2.0783      2.00000
    136      -2.0486      2.00000
    137      -2.0133      2.00000
    138      -1.9908      2.00000
    139      -1.9607      2.00000
    140      -1.9286      2.00000
    141      -1.8614      2.00000
    142      -1.8001      2.00000
    143      -1.7547      2.00000
    144      -1.7387      2.00000
    145      -1.4825      2.00000
    146      -1.4482      2.00000
    147      -1.3476      2.00000
    148      -1.2882      2.00000
    149      -1.2335      2.00000
    150      -1.1691      2.00000
    151      -1.1340      2.00000
    152      -1.1051      2.00000
    153      -0.9558      2.00080
    154      -0.8918      2.01205
    155      -0.8303      2.05798
    156      -0.7745      2.02668
    157       3.5956      0.00000
    158       3.6408      0.00000
    159       3.7016      0.00000
    160       3.7619      0.00000
    161       3.8258      0.00000
    162       3.8756      0.00000
    163       3.9049      0.00000
    164       3.9478      0.00000
    165       4.1305      0.00000
    166       4.2149      0.00000
    167       4.2622      0.00000
    168       4.3309      0.00000
    169       5.0680      0.00000
    170       5.4348      0.00000
    171       5.5031      0.00000
    172       5.7123      0.00000
    173       5.8469      0.00000
    174       5.9909      0.00000
    175       6.0465      0.00000
    176       6.1660      0.00000
    177       6.3452      0.00000
    178       6.3953      0.00000
    179       6.4609      0.00000
    180       6.6031      0.00000
    181       7.0559      0.00000
    182       7.1064      0.00000
    183       7.2683      0.00000
    184       7.3396      0.00000
    185       7.6648      0.00000
    186       7.7632      0.00000
    187       7.8535      0.00000
    188       7.9505      0.00000
    189       8.0365      0.00000
    190       8.0696      0.00000
    191       8.1402      0.00000
    192       8.2214      0.00000
    193       8.3403      0.00000
    194       8.3688      0.00000
    195       8.4286      0.00000
    196       8.4789      0.00000
    197       8.6126      0.00000
    198       8.6663      0.00000
    199       8.8266      0.00000
    200       8.9433      0.00000
    201       9.0525      0.00000
    202       9.1141      0.00000
    203       9.1680      0.00000
    204       9.2765      0.00000
    205       9.3036      0.00000
    206       9.4119      0.00000
    207       9.5108      0.00000
    208       9.5720      0.00000
    209       9.6608      0.00000
    210       9.7474      0.00000
    211       9.8144      0.00000
    212       9.9000      0.00000
    213       9.9860      0.00000
    214      10.0330      0.00000
    215      10.1080      0.00000
    216      10.1508      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9937      2.00000
      3     -21.9660      2.00000
      4     -21.9524      2.00000
      5     -21.8781      2.00000
      6     -21.8761      2.00000
      7     -21.8426      2.00000
      8     -21.8353      2.00000
      9     -21.8120      2.00000
     10     -21.8013      2.00000
     11     -21.7851      2.00000
     12     -21.7758      2.00000
     13     -20.0348      2.00000
     14     -20.0330      2.00000
     15     -20.0319      2.00000
     16     -20.0293      2.00000
     17     -19.7782      2.00000
     18     -19.7492      2.00000
     19     -19.6999      2.00000
     20     -19.6826      2.00000
     21     -19.6026      2.00000
     22     -19.6014      2.00000
     23     -19.5472      2.00000
     24     -19.5449      2.00000
     25     -19.5060      2.00000
     26     -19.5009      2.00000
     27     -19.4688      2.00000
     28     -19.4638      2.00000
     29     -14.4691      2.00000
     30     -14.4657      2.00000
     31     -14.4646      2.00000
     32     -14.4636      2.00000
     33      -9.8351      2.00000
     34      -9.8047      2.00000
     35      -9.7542      2.00000
     36      -9.7152      2.00000
     37      -9.6375      2.00000
     38      -9.6263      2.00000
     39      -9.5850      2.00000
     40      -9.5590      2.00000
     41      -9.3849      2.00000
     42      -9.2988      2.00000
     43      -9.2653      2.00000
     44      -9.2202      2.00000
     45      -8.7179      2.00000
     46      -8.7037      2.00000
     47      -8.5845      2.00000
     48      -8.5743      2.00000
     49      -8.4112      2.00000
     50      -8.3597      2.00000
     51      -8.3017      2.00000
     52      -8.2765      2.00000
     53      -8.2098      2.00000
     54      -8.1346      2.00000
     55      -8.1130      2.00000
     56      -7.9866      2.00000
     57      -7.5387      2.00000
     58      -7.5193      2.00000
     59      -7.4927      2.00000
     60      -7.4700      2.00000
     61      -7.3985      2.00000
     62      -7.3758      2.00000
     63      -7.3634      2.00000
     64      -7.3448      2.00000
     65      -7.0992      2.00000
     66      -7.0916      2.00000
     67      -7.0760      2.00000
     68      -7.0489      2.00000
     69      -6.7523      2.00000
     70      -6.6885      2.00000
     71      -6.6777      2.00000
     72      -6.6446      2.00000
     73      -6.5741      2.00000
     74      -6.5545      2.00000
     75      -6.4766      2.00000
     76      -6.4296      2.00000
     77      -6.3224      2.00000
     78      -6.3093      2.00000
     79      -6.2451      2.00000
     80      -6.2018      2.00000
     81      -5.9884      2.00000
     82      -5.9265      2.00000
     83      -5.8112      2.00000
     84      -5.7785      2.00000
     85      -5.6410      2.00000
     86      -5.6084      2.00000
     87      -5.5737      2.00000
     88      -5.5396      2.00000
     89      -5.5033      2.00000
     90      -5.4848      2.00000
     91      -5.4170      2.00000
     92      -5.3654      2.00000
     93      -5.2237      2.00000
     94      -5.1640      2.00000
     95      -5.1187      2.00000
     96      -5.1046      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7762      2.00000
    100      -4.7384      2.00000
    101      -4.6966      2.00000
    102      -4.6692      2.00000
    103      -4.6252      2.00000
    104      -4.6128      2.00000
    105      -4.5835      2.00000
    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4262      2.00000
    109      -4.2659      2.00000
    110      -4.2482      2.00000
    111      -4.2408      2.00000
    112      -4.2165      2.00000
    113      -4.1151      2.00000
    114      -4.0407      2.00000
    115      -4.0111      2.00000
    116      -3.8817      2.00000
    117      -3.3343      2.00000
    118      -3.1309      2.00000
    119      -2.9353      2.00000
    120      -2.8809      2.00000
    121      -2.8042      2.00000
    122      -2.7640      2.00000
    123      -2.6223      2.00000
    124      -2.5358      2.00000
    125      -2.4783      2.00000
    126      -2.4232      2.00000
    127      -2.3659      2.00000
    128      -2.3336      2.00000
    129      -2.2976      2.00000
    130      -2.2732      2.00000
    131      -2.2433      2.00000
    132      -2.2124      2.00000
    133      -2.1745      2.00000
    134      -2.1128      2.00000
    135      -2.0782      2.00000
    136      -2.0485      2.00000
    137      -2.0132      2.00000
    138      -1.9910      2.00000
    139      -1.9609      2.00000
    140      -1.9284      2.00000
    141      -1.8611      2.00000
    142      -1.8003      2.00000
    143      -1.7548      2.00000
    144      -1.7386      2.00000
    145      -1.4826      2.00000
    146      -1.4482      2.00000
    147      -1.3476      2.00000
    148      -1.2880      2.00000
    149      -1.2336      2.00000
    150      -1.1691      2.00000
    151      -1.1340      2.00000
    152      -1.1052      2.00000
    153      -0.9555      2.00081
    154      -0.8920      2.01197
    155      -0.8303      2.05799
    156      -0.7745      2.02669
    157       3.5956      0.00000
    158       3.6407      0.00000
    159       3.7019      0.00000
    160       3.7618      0.00000
    161       3.8257      0.00000
    162       3.8756      0.00000
    163       3.9050      0.00000
    164       3.9478      0.00000
    165       4.1305      0.00000
    166       4.2147      0.00000
    167       4.2623      0.00000
    168       4.3309      0.00000
    169       5.0677      0.00000
    170       5.4354      0.00000
    171       5.5034      0.00000
    172       5.7121      0.00000
    173       5.8467      0.00000
    174       5.9908      0.00000
    175       6.0460      0.00000
    176       6.1650      0.00000
    177       6.3455      0.00000
    178       6.3964      0.00000
    179       6.4613      0.00000
    180       6.6030      0.00000
    181       7.0563      0.00000
    182       7.1059      0.00000
    183       7.2679      0.00000
    184       7.3399      0.00000
    185       7.6649      0.00000
    186       7.7627      0.00000
    187       7.8532      0.00000
    188       7.9520      0.00000
    189       8.0359      0.00000
    190       8.0694      0.00000
    191       8.1403      0.00000
    192       8.2207      0.00000
    193       8.3406      0.00000
    194       8.3694      0.00000
    195       8.4280      0.00000
    196       8.4793      0.00000
    197       8.6132      0.00000
    198       8.6652      0.00000
    199       8.8264      0.00000
    200       8.9428      0.00000
    201       9.0514      0.00000
    202       9.1135      0.00000
    203       9.1681      0.00000
    204       9.2760      0.00000
    205       9.3031      0.00000
    206       9.4121      0.00000
    207       9.5125      0.00000
    208       9.5732      0.00000
    209       9.6619      0.00000
    210       9.7457      0.00000
    211       9.8144      0.00000
    212       9.8995      0.00000
    213       9.9869      0.00000
    214      10.0333      0.00000
    215      10.1084      0.00000
    216      10.1509      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.655
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.756   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.263  39.663 249.869

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.53: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.70536 -2965.55938 -3819.01755     0.09282     0.08684    -0.18695
  Hartree  3196.50204  3660.87020  3275.08383    -0.06718     0.02132    -0.05485
  E(xc)   -1437.39689 -1434.99826 -1436.87405     0.00054     0.00002    -0.00051
  Local   -3195.17624 -4499.46087 -3309.55622     0.04139    -0.08883     0.20731
  n-local  -948.36176  -979.41135  -965.26282    -0.00274    -0.00112    -0.00243
  augment   313.69266   319.29882   317.86445    -0.00072    -0.00032     0.00092
  Kinetic  5261.12551  5254.24879  5293.34936    -0.10697    -0.00831     0.06095
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.87369     0.18171     0.78075    -0.04285     0.00959     0.02445
  in kB       1.83186     0.38098     1.63699    -0.08985     0.02010     0.05127
  external pressure =        1.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.720E-03 0.671E-03 0.161E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.252E-03 -.305E-03 -.327E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.383E-03 0.299E-03 0.673E-04
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.182E-03 0.236E-04 -.139E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.680E-03 0.220E-04 0.244E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.188E-03 0.607E-04 -.113E-03
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.426E-03 -.724E-03 -.205E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.474E-04 -.895E-04 0.877E-05
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.687E-04 0.113E-03 0.233E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.969E-03 0.106E-02 -.712E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.241E-03 0.976E-04 -.361E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.431E-03 0.574E-04 0.215E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.446E-03 0.575E-04 -.533E-04
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.742E-04 -.176E-03 -.697E-04
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.547E-03 0.180E-03 -.342E-03
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.425E-03 -.154E-03 -.567E-03
   -.820E+02 -.160E+03 -.484E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.272E-03 0.464E-02 -.111E-02
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.146E-03 0.265E-04 -.375E-03
   -.819E+02 0.160E+03 -.484E+01   0.912E+02 -.183E+03 -.287E+02   -.928E+01 0.228E+02 0.335E+02   0.116E-02 0.524E-03 0.800E-03
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.144E-03 -.431E-04 -.392E-03
   0.993E+01 -.161E+03 0.413E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.338E+02   0.141E-02 -.500E-02 -.275E-02
   -.996E+01 0.161E+03 0.414E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.338E+02   -.328E-03 -.259E-04 -.405E-03
   0.998E+01 0.161E+03 0.415E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.338E+02   0.574E-03 0.421E-03 0.572E-04
   -.995E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   0.300E-03 0.202E-04 -.367E-03
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.494E+01 0.395E+01   0.119E-03 -.168E-04 0.158E-05
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.106E-03 -.159E-03 0.313E-04
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.170E-03 -.357E-03 0.277E-04
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.165E-03 0.829E-04 -.323E-04
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.636E+01   0.117E-03 -.143E-03 0.451E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.293E-03 0.344E-03 -.355E-04
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.308E-03 0.137E-03 -.263E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.226E-03 0.107E-03 -.277E-03
   -.271E+02 0.110E+03 -.468E+01   0.274E+02 -.118E+03 0.453E+01   -.289E+00 0.777E+01 0.151E+00   0.161E-03 0.108E-04 0.342E-02
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   -.703E-04 0.794E-04 -.237E-03
   -.270E+02 -.110E+03 -.467E+01   0.273E+02 0.118E+03 0.453E+01   -.290E+00 -.777E+01 0.151E+00   0.492E-03 0.167E-05 0.347E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   0.407E-04 0.103E-04 -.261E-03
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.115E-04 -.554E-04 -.239E-04
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.147E-04 0.203E-04 0.421E-04
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.472E-04 -.105E-03 -.249E-04
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.604E-04 -.350E-05 -.274E-04
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.504E+02   0.222E+01 0.247E+01 -.466E+01   0.685E-04 -.654E-04 0.219E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.349E-04 0.550E-04 0.141E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.232E-03 0.290E-04 0.133E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.473E-04 0.226E-04 -.697E-04
   -.710E+01 0.548E+02 -.745E+00   0.741E+01 -.604E+02 0.646E+00   -.312E+00 0.569E+01 0.944E-01   0.919E-05 0.166E-03 0.663E-03
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   -.203E-04 0.309E-05 -.578E-04
   -.709E+01 -.548E+02 -.744E+00   0.740E+01 0.604E+02 0.646E+00   -.312E+00 -.569E+01 0.946E-01   0.773E-04 -.850E-04 0.631E-04
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   0.103E-04 0.120E-04 -.906E-04
   -.122E+02 -.278E+02 0.233E+02   0.127E+02 0.337E+02 -.259E+02   -.560E+00 -.591E+01 0.257E+01   0.707E-03 0.314E-03 -.115E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.232E-04 0.868E-06 -.749E-04
   -.117E+02 0.278E+02 0.234E+02   0.123E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.142E-03 -.184E-03 -.670E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.182E-04 -.196E-04 -.343E-04
   0.362E+01 0.243E+02 0.305E+02   -.290E+01 -.290E+02 -.353E+02   -.727E+00 0.464E+01 0.479E+01   0.518E-03 -.152E-03 0.320E-05
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.232E-04 -.786E-05 -.660E-04
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.828E-04 -.940E-04 0.850E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.101E-04 0.229E-04 0.114E-05
   -.389E+02 0.804E+00 -.191E+02   0.436E+02 -.181E+01 0.236E+02   -.472E+01 0.991E+00 -.457E+01   0.438E-03 0.131E-04 -.457E-04
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.163E-04 -.133E-04 -.116E-03
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.694E-04 0.555E-04 0.951E-04
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.366E-04 -.724E-05 -.165E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.831E+00 -.615E+01 -.346E+01   -.177E-03 0.244E-03 0.456E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.734E-04 -.995E-05 -.456E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.824E-04 0.803E-04 -.115E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.658E-04 -.222E-04 -.681E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.433E+00 0.528E+01 -.467E+01   -.430E-04 -.322E-03 0.392E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.102E-03 0.491E-05 -.500E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.232E-04 0.601E-04 0.247E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.859E-04 -.462E-05 -.215E-04
   -.507E+02 0.244E+00 0.464E+02   0.556E+02 0.218E+00 -.493E+02   -.485E+01 -.457E+00 0.295E+01   0.617E-02 -.220E-02 0.601E-03
   0.511E+02 -.347E+00 0.463E+02   -.561E+02 -.113E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.228E-04 -.482E-04 -.413E-03
   -.511E+02 -.347E+00 0.463E+02   0.561E+02 -.113E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   -.524E-03 -.123E-03 0.335E-03
   0.511E+02 0.347E+00 0.463E+02   -.560E+02 0.114E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.451E-04 0.207E-04 -.886E-04
   0.140E+03 0.200E+02 0.410E+01   -.168E+03 -.250E+02 -.197E+02   0.276E+02 0.498E+01 0.156E+02   -.150E-02 -.829E-03 0.197E-02
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.280E-03 -.957E-05 -.251E-03
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.258E-03 -.125E-03 0.132E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.304E-03 -.216E-04 -.226E-03
   -.310E+02 0.555E+01 -.110E+01   0.304E+02 -.570E+01 0.984E+00   0.640E+00 0.145E+00 0.116E+00   -.140E-02 0.191E-02 -.967E-03
   0.310E+02 -.555E+01 -.112E+01   -.303E+02 0.569E+01 0.100E+01   -.641E+00 -.144E+00 0.115E+00   0.770E-03 -.156E-02 -.118E-02
   -.310E+02 -.555E+01 -.111E+01   0.303E+02 0.569E+01 0.995E+00   0.642E+00 -.144E+00 0.114E+00   0.151E-02 0.102E-03 -.106E-03
   0.310E+02 0.555E+01 -.110E+01   -.304E+02 -.570E+01 0.984E+00   -.642E+00 0.145E+00 0.117E+00   -.383E-03 0.233E-03 0.603E-04
 -----------------------------------------------------------------------------------------------
   -.865E-01 -.475E-01 -.869E+02   -.153E-12 -.220E-12 0.231E-12   0.776E-01 0.486E-01 0.868E+02   0.879E-02 -.843E-03 -.251E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008246      0.001345      0.002403
      5.85174      4.41008      7.77832         0.008316     -0.000885      0.003041
      7.23227      0.58482      2.05292        -0.008417     -0.000400      0.002671
      1.49040      7.06570      7.77832         0.008457      0.000678      0.002382
      1.17849      1.78907      2.03720        -0.001441      0.006701      0.001712
      7.54419      5.86146      7.76259         0.001885     -0.006457      0.002825
      5.53982      2.03619      2.03720        -0.002342     -0.006379      0.003163
      3.18285      5.61433      7.76259         0.002279      0.006423      0.001859
      3.88750      5.58035      0.47905        -0.002229      0.001152     -0.001069
      4.83517      2.07017      6.20445         0.001354     -0.001343     -0.001045
      8.24884      5.89543      0.47905        -0.001288     -0.001289     -0.001018
      0.47384      1.75509      6.20445         0.001062      0.001248     -0.001637
      2.19921      7.04183      0.44383         0.003189     -0.000914     -0.000565
      6.52346      0.60869      6.16923        -0.003150      0.000415     -0.000744
      6.56055      4.43396      0.44383         0.002870      0.000128     -0.000554
      2.16213      3.21657      6.16923        -0.002268     -0.000098     -0.000045
      4.95944      4.93485      3.06032         0.001464     -0.005048     -0.004982
      3.76324      2.71567      8.78572        -0.001957      0.004508     -0.006311
      0.59810      6.54093      3.06032         0.008232      0.006119     -0.006589
      8.12457      1.10959      8.78572        -0.001950     -0.004491     -0.006007
      4.40000      4.87738      5.22096        -0.000719     -0.005336      0.003164
      4.32268      2.77314     10.94636         0.000052      0.006215      0.002576
      0.03866      6.59841      5.22096         0.000808      0.006288      0.003918
      8.68401      1.05212     10.94636         0.000170     -0.006248      0.001651
      2.37244      2.12406      1.73943         0.013373     -0.017115     -0.013931
      6.35023      5.52646      7.46483        -0.014483      0.016436     -0.013859
      6.73378      1.70120      1.73943         0.014911      0.016201     -0.013846
      1.98889      5.94933      7.46483        -0.014740     -0.016232     -0.014106
      2.81168      6.04831      0.95156        -0.004879     -0.006339      0.011927
      5.91099      1.60222      6.67695         0.005354      0.007396      0.013032
      7.17302      5.42748      0.95156        -0.005149      0.007493      0.013569
      1.54966      2.22304      6.67695         0.005796     -0.007119      0.013058
      4.70718      4.30298      4.13649        -0.000539      0.014323      0.004220
      4.01549      3.34754      9.86189         0.000801     -0.014564      0.005191
      0.34584      7.17281      4.13649        -0.001656     -0.015662      0.004849
      8.37683      0.47772      9.86189         0.000789      0.014518      0.005197
      2.98832      1.39735      1.17067        -0.000901      0.002293      0.001045
      5.73435      6.25318      6.89606         0.000995     -0.002191      0.001061
      7.34966      2.42791      1.17067        -0.001004     -0.002134      0.001073
      1.37301      5.22261      6.89606         0.000972      0.002163      0.001040
      2.37727      5.57205      1.85315         0.000517      0.001259     -0.000911
      6.34540      2.07847      7.57855        -0.000298     -0.001151     -0.000554
      6.73861      5.90374      1.85315         0.000464     -0.001222     -0.000633
      1.98406      1.74679      7.57855        -0.000235      0.001018     -0.000573
      4.76269      3.19589      4.11436        -0.000250      0.000834     -0.001419
      3.95998      4.45464      9.83976         0.000200     -0.000947     -0.001261
      0.40136      0.62937      4.11436        -0.001043     -0.000697     -0.001341
      8.32132      7.02115      9.83976         0.000184      0.000951     -0.001237
      0.72359      4.85159      3.46300        -0.052553     -0.013358      0.011878
      8.00658      2.79893      9.18840         0.000767     -0.002427      0.001375
      5.07743      6.62420      3.46300        -0.000640     -0.002355      0.001382
      3.64524      1.02633      9.18840         0.000726      0.002445      0.001361
      0.74117      3.15247      3.13074        -0.002419      0.006869      0.009340
      7.98150      4.49805      8.85614         0.002842     -0.007573      0.007853
      5.10251      0.67279      3.13074        -0.002794     -0.007554      0.007816
      3.62016      6.97773      8.85614         0.002803      0.007553      0.007791
      1.38574      3.72703      4.60455        -0.006710     -0.012772     -0.003371
      7.33694      3.92350     10.32994         0.002685     -0.002652     -0.006850
      5.74708      0.09823      4.60455        -0.002687     -0.002715     -0.006973
      2.97560      7.55229     10.32994         0.002740      0.002709     -0.007035
      7.95018      4.68042      4.99747         0.002553     -0.003154     -0.002246
      0.77249      2.97011     10.72287        -0.003642      0.003836     -0.001593
      3.58884      6.79537      4.99747         0.003769      0.003877     -0.001445
      5.13383      0.85515     10.72287        -0.003587     -0.003843     -0.001604
      8.13240      3.03149      5.17369         0.004244      0.006623     -0.004804
      0.59027      4.61903     10.89909         0.000562     -0.006744     -0.003813
      3.77106      0.79377      5.17369        -0.000719     -0.006699     -0.003822
      4.95161      6.85675     10.89909         0.000706      0.006820     -0.003912
      0.63090      3.88174      3.88237         0.047167      0.001894     -0.002940
      8.09177      3.76879      9.60776        -0.009178      0.005318     -0.001402
      4.99224      7.59405      3.88237         0.009222      0.005284     -0.001524
      3.73043      0.05648      9.60776        -0.009359     -0.005342     -0.001186
      8.04581      3.79255      4.47702        -0.002688      0.018643     -0.010206
      0.67686      3.85797     10.20242         0.010545      0.004117      0.003539
      3.68447      0.03271      4.47702        -0.010526      0.004088      0.003549
      5.03820      7.61781     10.20242         0.010659     -0.004179      0.003168
      4.72373      3.82033      1.26521         0.001154      0.000613     -0.001906
      3.99894      3.83020      6.99060        -0.000821     -0.000809     -0.001572
      0.36239      0.00493      1.26521         0.000340     -0.000984     -0.001212
      8.36028      7.64559      6.99060        -0.000477      0.000623     -0.002021
 -----------------------------------------------------------------------------------
    total drift:                               -0.000161      0.000236     -0.157176


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62172157 eV

  energy  without entropy=     -482.63896501  energy(sigma->0) =     -482.62746938

 d Force =-0.4962876E-04[-0.405E-03, 0.306E-03]  d Energy =-0.6463827E-04 0.150E-04
 d Force = 0.9878564E-01[ 0.100E+00, 0.975E-01]  d Ewald  = 0.9878733E-01-0.169E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  43/ 66
  Displacement:        1/  2
  Total:              85/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   34.29: real time   34.35


----------------------------------------- Iteration   87(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.78: real time    4.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.87: real time    4.87

 eigenvalue-minimisations  :  3912
 total energy-change (2. order) : 0.3260420E-04  (-0.4441466E-02)
 number of electron     312.0020666 magnetization 
 augmentation part       51.5869379 magnetization 

 Broyden mixing:
  rms(total) = 0.66676E-02    rms(broyden)= 0.66578E-02
  rms(prec ) = 0.73344E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.01582357
  -Hartree energ DENC   =    -10132.58538075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33655099
  PAW double counting   =     28141.59838716   -28902.73885623
  entropy T*S    EENTRO =         0.01722543
  eigenvalues    EBANDS =     -2544.62299027
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62168876 eV

  energy without entropy =     -482.63891419  energy(sigma->0) =     -482.62743057


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   87(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.43: real time    5.44
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.51: real time    5.52

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) :-0.2947658E-04  (-0.2561105E-04)
 number of electron     312.0020666 magnetization 
 augmentation part       51.5868995 magnetization 

 Broyden mixing:
  rms(total) = 0.39841E-02    rms(broyden)= 0.39829E-02
  rms(prec ) = 0.43838E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2645
  2.2645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.01582357
  -Hartree energ DENC   =    -10132.59629826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33741848
  PAW double counting   =     28141.89733238   -28903.03762116
  entropy T*S    EENTRO =         0.01723285
  eigenvalues    EBANDS =     -2544.61315744
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62171824 eV

  energy without entropy =     -482.63895109  energy(sigma->0) =     -482.62746252


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   87(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.36: real time    5.37
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.44: real time    5.45

 eigenvalue-minimisations  :  4440
 total energy-change (2. order) :-0.1372658E-04  (-0.3448524E-05)
 number of electron     312.0020666 magnetization 
 augmentation part       51.5868591 magnetization 

 Broyden mixing:
  rms(total) = 0.59961E-03    rms(broyden)= 0.59906E-03
  rms(prec ) = 0.75428E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6953
  0.9916  2.3989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.01582357
  -Hartree energ DENC   =    -10132.60299583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33818426
  PAW double counting   =     28142.09650568   -28903.23653808
  entropy T*S    EENTRO =         0.01724520
  eigenvalues    EBANDS =     -2544.60750810
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62173197 eV

  energy without entropy =     -482.63897717  energy(sigma->0) =     -482.62748037


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   87(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.57: real time    5.57
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.62: real time    5.63

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) :-0.5728161E-06  (-0.5328269E-06)
 number of electron     312.0020666 magnetization 
 augmentation part       51.5868591 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.01582357
  -Hartree energ DENC   =    -10132.59544192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33785777
  PAW double counting   =     28142.10412541   -28903.24424332
  entropy T*S    EENTRO =         0.01723929
  eigenvalues    EBANDS =     -2544.61464466
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62173254 eV

  energy without entropy =     -482.63897183  energy(sigma->0) =     -482.62747897


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8686
   2-  1s   -505.8691
   3-  1s   -505.8695
   4-  1s   -505.8693
   5-  1s   -506.0269
   6-  1s   -506.0269
   7-  1s   -506.0271
   8-  1s   -506.0269
   9-  1s   -506.0315
  10-  1s   -506.0319
  11-  1s   -506.0327
  12-  1s   -506.0324
  13-  1s   -506.1465
  14-  1s   -506.1469
  15-  1s   -506.1475
  16-  1s   -506.1476
  17-  1s   -505.9738
  18-  1s   -505.9740
  19-  1s   -505.9753
  20-  1s   -505.9741
  21-  1s   -505.9160
  22-  1s   -505.9163
  23-  1s   -505.9172
  24-  1s   -505.9164
  25-  1s   -267.2570
  26-  1s   -267.2572
  27-  1s   -267.2574
  28-  1s   -267.2573
  29-  1s   -267.3732
  30-  1s   -267.3741
  31-  1s   -267.3747
  32-  1s   -267.3745
  33-  1s   -267.2749
  34-  1s   -267.2751
  35-  1s   -267.2760
  36-  1s   -267.2751
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3125
  70-  1s   -378.3144
  71-  1s   -378.3144
  72-  1s   -378.3144
  73-  1s   -376.6114
  74-  1s   -376.6140
  75-  1s   -376.6139
  76-  1s   -376.6140
  77-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5717  3p    -77.7691
     
  78-  1s  -9518.5432  2s  -1151.9873  2p   -997.6376  3s   -123.5717  3p    -77.7691
     
  79-  1s  -9518.5435  2s  -1151.9876  2p   -997.6378  3s   -123.5719  3p    -77.7693
     
  80-  1s  -9518.5433  2s  -1151.9874  2p   -997.6376  3s   -123.5718  3p    -77.7691
     

 E-fermi :  -0.6834     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0697      2.00000
      2     -22.0261      2.00000
      3     -21.9418      2.00000
      4     -21.9399      2.00000
      5     -21.8684      2.00000
      6     -21.8677      2.00000
      7     -21.8353      2.00000
      8     -21.8233      2.00000
      9     -21.8088      2.00000
     10     -21.7900      2.00000
     11     -21.7843      2.00000
     12     -21.7674      2.00000
     13     -20.0425      2.00000
     14     -20.0354      2.00000
     15     -20.0324      2.00000
     16     -20.0313      2.00000
     17     -19.8458      2.00000
     18     -19.7952      2.00000
     19     -19.6586      2.00000
     20     -19.6542      2.00000
     21     -19.5994      2.00000
     22     -19.5811      2.00000
     23     -19.5563      2.00000
     24     -19.5427      2.00000
     25     -19.5184      2.00000
     26     -19.4685      2.00000
     27     -19.4673      2.00000
     28     -19.4650      2.00000
     29     -14.4690      2.00000
     30     -14.4670      2.00000
     31     -14.4613      2.00000
     32     -14.4584      2.00000
     33      -9.9379      2.00000
     34      -9.8836      2.00000
     35      -9.8646      2.00000
     36      -9.8063      2.00000
     37      -9.7416      2.00000
     38      -9.6710      2.00000
     39      -9.5968      2.00000
     40      -9.5913      2.00000
     41      -9.2701      2.00000
     42      -9.1524      2.00000
     43      -9.1302      2.00000
     44      -9.0392      2.00000
     45      -8.6012      2.00000
     46      -8.5975      2.00000
     47      -8.5928      2.00000
     48      -8.5724      2.00000
     49      -8.5231      2.00000
     50      -8.5223      2.00000
     51      -8.2623      2.00000
     52      -8.2452      2.00000
     53      -8.2323      2.00000
     54      -8.2252      2.00000
     55      -7.8152      2.00000
     56      -7.6446      2.00000
     57      -7.6281      2.00000
     58      -7.6091      2.00000
     59      -7.5382      2.00000
     60      -7.4423      2.00000
     61      -7.4292      2.00000
     62      -7.4194      2.00000
     63      -7.3521      2.00000
     64      -7.3361      2.00000
     65      -7.1516      2.00000
     66      -7.1357      2.00000
     67      -7.1281      2.00000
     68      -7.0476      2.00000
     69      -6.8060      2.00000
     70      -6.7700      2.00000
     71      -6.7394      2.00000
     72      -6.7287      2.00000
     73      -6.6529      2.00000
     74      -6.5494      2.00000
     75      -6.4861      2.00000
     76      -6.3976      2.00000
     77      -6.2659      2.00000
     78      -6.2070      2.00000
     79      -6.1103      2.00000
     80      -6.0830      2.00000
     81      -6.0537      2.00000
     82      -5.9079      2.00000
     83      -5.7575      2.00000
     84      -5.7156      2.00000
     85      -5.6810      2.00000
     86      -5.5978      2.00000
     87      -5.5754      2.00000
     88      -5.5555      2.00000
     89      -5.4952      2.00000
     90      -5.4481      2.00000
     91      -5.4179      2.00000
     92      -5.4025      2.00000
     93      -5.3019      2.00000
     94      -5.2339      2.00000
     95      -5.1432      2.00000
     96      -5.0659      2.00000
     97      -4.9868      2.00000
     98      -4.9594      2.00000
     99      -4.8248      2.00000
    100      -4.7699      2.00000
    101      -4.7550      2.00000
    102      -4.6333      2.00000
    103      -4.5854      2.00000
    104      -4.5693      2.00000
    105      -4.5184      2.00000
    106      -4.4822      2.00000
    107      -4.4395      2.00000
    108      -4.4193      2.00000
    109      -4.2607      2.00000
    110      -4.2433      2.00000
    111      -4.2038      2.00000
    112      -4.1355      2.00000
    113      -4.0994      2.00000
    114      -3.8961      2.00000
    115      -3.7725      2.00000
    116      -3.7674      2.00000
    117      -3.7467      2.00000
    118      -3.3499      2.00000
    119      -2.9821      2.00000
    120      -2.8444      2.00000
    121      -2.8106      2.00000
    122      -2.7219      2.00000
    123      -2.6723      2.00000
    124      -2.6624      2.00000
    125      -2.5901      2.00000
    126      -2.5054      2.00000
    127      -2.4768      2.00000
    128      -2.4442      2.00000
    129      -2.3614      2.00000
    130      -2.3132      2.00000
    131      -2.2926      2.00000
    132      -2.2894      2.00000
    133      -2.2026      2.00000
    134      -2.1683      2.00000
    135      -2.1078      2.00000
    136      -2.0876      2.00000
    137      -2.0761      2.00000
    138      -2.0559      2.00000
    139      -1.8708      2.00000
    140      -1.8649      2.00000
    141      -1.8267      2.00000
    142      -1.6534      2.00000
    143      -1.6415      2.00000
    144      -1.6306      2.00000
    145      -1.3525      2.00000
    146      -1.3063      2.00000
    147      -1.3060      2.00000
    148      -1.2426      2.00000
    149      -1.2416      2.00000
    150      -1.2142      2.00000
    151      -1.1646      2.00000
    152      -1.0575      2.00000
    153      -1.0275      2.00001
    154      -0.8158      2.06826
    155      -0.7470      1.87115
    156      -0.6972      1.23168
    157       3.5926      0.00000
    158       3.6315      0.00000
    159       3.6914      0.00000
    160       3.7628      0.00000
    161       3.7824      0.00000
    162       3.8888      0.00000
    163       4.0244      0.00000
    164       4.0732      0.00000
    165       4.1128      0.00000
    166       4.1257      0.00000
    167       4.2117      0.00000
    168       4.3917      0.00000
    169       4.6193      0.00000
    170       5.1042      0.00000
    171       5.7023      0.00000
    172       5.8621      0.00000
    173       6.0751      0.00000
    174       6.1389      0.00000
    175       6.3206      0.00000
    176       6.3989      0.00000
    177       6.5798      0.00000
    178       6.5965      0.00000
    179       6.7145      0.00000
    180       6.7671      0.00000
    181       6.8682      0.00000
    182       7.1128      0.00000
    183       7.1320      0.00000
    184       7.4109      0.00000
    185       7.4684      0.00000
    186       7.6091      0.00000
    187       7.7301      0.00000
    188       7.7427      0.00000
    189       7.8677      0.00000
    190       7.9202      0.00000
    191       8.0120      0.00000
    192       8.2313      0.00000
    193       8.2324      0.00000
    194       8.2644      0.00000
    195       8.3175      0.00000
    196       8.4392      0.00000
    197       8.5586      0.00000
    198       8.7081      0.00000
    199       8.7349      0.00000
    200       8.7647      0.00000
    201       8.9249      0.00000
    202       9.0873      0.00000
    203       9.2601      0.00000
    204       9.2758      0.00000
    205       9.2806      0.00000
    206       9.3781      0.00000
    207       9.4439      0.00000
    208       9.5962      0.00000
    209       9.7443      0.00000
    210       9.7472      0.00000
    211       9.7596      0.00000
    212       9.9040      0.00000
    213       9.9972      0.00000
    214      10.1731      0.00000
    215      10.1810      0.00000
    216      10.1926      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0434      2.00000
      2     -22.0049      2.00000
      3     -21.9830      2.00000
      4     -21.9605      2.00000
      5     -21.8562      2.00000
      6     -21.8538      2.00000
      7     -21.8362      2.00000
      8     -21.8297      2.00000
      9     -21.8072      2.00000
     10     -21.7997      2.00000
     11     -21.7816      2.00000
     12     -21.7717      2.00000
     13     -20.0399      2.00000
     14     -20.0352      2.00000
     15     -20.0337      2.00000
     16     -20.0321      2.00000
     17     -19.8039      2.00000
     18     -19.7603      2.00000
     19     -19.7130      2.00000
     20     -19.6910      2.00000
     21     -19.5784      2.00000
     22     -19.5607      2.00000
     23     -19.5503      2.00000
     24     -19.5420      2.00000
     25     -19.5154      2.00000
     26     -19.4889      2.00000
     27     -19.4733      2.00000
     28     -19.4719      2.00000
     29     -14.4670      2.00000
     30     -14.4654      2.00000
     31     -14.4631      2.00000
     32     -14.4597      2.00000
     33      -9.9217      2.00000
     34      -9.8919      2.00000
     35      -9.8392      2.00000
     36      -9.8108      2.00000
     37      -9.7191      2.00000
     38      -9.6566      2.00000
     39      -9.6426      2.00000
     40      -9.6177      2.00000
     41      -9.2393      2.00000
     42      -9.1815      2.00000
     43      -9.0573      2.00000
     44      -9.0247      2.00000
     45      -8.6139      2.00000
     46      -8.6045      2.00000
     47      -8.5896      2.00000
     48      -8.5794      2.00000
     49      -8.4780      2.00000
     50      -8.4177      2.00000
     51      -8.3009      2.00000
     52      -8.2594      2.00000
     53      -8.2434      2.00000
     54      -8.1907      2.00000
     55      -8.1108      2.00000
     56      -7.9647      2.00000
     57      -7.5910      2.00000
     58      -7.5271      2.00000
     59      -7.4517      2.00000
     60      -7.4185      2.00000
     61      -7.4180      2.00000
     62      -7.3911      2.00000
     63      -7.3866      2.00000
     64      -7.3547      2.00000
     65      -7.1413      2.00000
     66      -7.1287      2.00000
     67      -7.0793      2.00000
     68      -7.0561      2.00000
     69      -6.7838      2.00000
     70      -6.7304      2.00000
     71      -6.6841      2.00000
     72      -6.6362      2.00000
     73      -6.5887      2.00000
     74      -6.5630      2.00000
     75      -6.4222      2.00000
     76      -6.3955      2.00000
     77      -6.3060      2.00000
     78      -6.2467      2.00000
     79      -6.2126      2.00000
     80      -6.1388      2.00000
     81      -5.9828      2.00000
     82      -5.8488      2.00000
     83      -5.8425      2.00000
     84      -5.7270      2.00000
     85      -5.6900      2.00000
     86      -5.6156      2.00000
     87      -5.5824      2.00000
     88      -5.5567      2.00000
     89      -5.5081      2.00000
     90      -5.4914      2.00000
     91      -5.4288      2.00000
     92      -5.4172      2.00000
     93      -5.1949      2.00000
     94      -5.1613      2.00000
     95      -5.1485      2.00000
     96      -5.0747      2.00000
     97      -4.8651      2.00000
     98      -4.8112      2.00000
     99      -4.7859      2.00000
    100      -4.6901      2.00000
    101      -4.6795      2.00000
    102      -4.6266      2.00000
    103      -4.6243      2.00000
    104      -4.5687      2.00000
    105      -4.5652      2.00000
    106      -4.5117      2.00000
    107      -4.4951      2.00000
    108      -4.4377      2.00000
    109      -4.2509      2.00000
    110      -4.2290      2.00000
    111      -4.1596      2.00000
    112      -4.1437      2.00000
    113      -4.1036      2.00000
    114      -4.0449      2.00000
    115      -4.0239      2.00000
    116      -3.9784      2.00000
    117      -3.6306      2.00000
    118      -3.2887      2.00000
    119      -3.2718      2.00000
    120      -3.1070      2.00000
    121      -2.6447      2.00000
    122      -2.6422      2.00000
    123      -2.5923      2.00000
    124      -2.5397      2.00000
    125      -2.4782      2.00000
    126      -2.4320      2.00000
    127      -2.3999      2.00000
    128      -2.3959      2.00000
    129      -2.3098      2.00000
    130      -2.2704      2.00000
    131      -2.2413      2.00000
    132      -2.2004      2.00000
    133      -2.1937      2.00000
    134      -2.1642      2.00000
    135      -2.1446      2.00000
    136      -2.1198      2.00000
    137      -2.0770      2.00000
    138      -2.0135      2.00000
    139      -1.9758      2.00000
    140      -1.8604      2.00000
    141      -1.8553      2.00000
    142      -1.7262      2.00000
    143      -1.6656      2.00000
    144      -1.6595      2.00000
    145      -1.3644      2.00000
    146      -1.2941      2.00000
    147      -1.2856      2.00000
    148      -1.2709      2.00000
    149      -1.1885      2.00000
    150      -1.1798      2.00000
    151      -1.0919      2.00000
    152      -1.0400      2.00001
    153      -0.9924      2.00011
    154      -0.9057      2.00729
    155      -0.8505      2.03964
    156      -0.8219      2.06464
    157       3.6025      0.00000
    158       3.6733      0.00000
    159       3.7484      0.00000
    160       3.8151      0.00000
    161       3.8479      0.00000
    162       3.8713      0.00000
    163       3.9509      0.00000
    164       3.9861      0.00000
    165       4.0917      0.00000
    166       4.1527      0.00000
    167       4.2195      0.00000
    168       4.3334      0.00000
    169       4.8233      0.00000
    170       5.2871      0.00000
    171       5.2949      0.00000
    172       5.6498      0.00000
    173       6.0306      0.00000
    174       6.0924      0.00000
    175       6.2630      0.00000
    176       6.3027      0.00000
    177       6.5864      0.00000
    178       6.6038      0.00000
    179       6.7460      0.00000
    180       6.8541      0.00000
    181       6.9326      0.00000
    182       7.0515      0.00000
    183       7.1395      0.00000
    184       7.2961      0.00000
    185       7.4429      0.00000
    186       7.5835      0.00000
    187       7.6257      0.00000
    188       7.8725      0.00000
    189       7.9661      0.00000
    190       7.9955      0.00000
    191       8.1628      0.00000
    192       8.1978      0.00000
    193       8.3448      0.00000
    194       8.4214      0.00000
    195       8.4656      0.00000
    196       8.5287      0.00000
    197       8.6288      0.00000
    198       8.7013      0.00000
    199       8.7917      0.00000
    200       8.9022      0.00000
    201       9.0016      0.00000
    202       9.1248      0.00000
    203       9.1626      0.00000
    204       9.2237      0.00000
    205       9.2463      0.00000
    206       9.2985      0.00000
    207       9.3225      0.00000
    208       9.5381      0.00000
    209       9.6529      0.00000
    210       9.7177      0.00000
    211       9.9640      0.00000
    212      10.0218      0.00000
    213      10.0674      0.00000
    214      10.0992      0.00000
    215      10.1432      0.00000
    216      10.1590      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0390      2.00000
      2     -22.0119      2.00000
      3     -21.9328      2.00000
      4     -21.9313      2.00000
      5     -21.9004      2.00000
      6     -21.8938      2.00000
      7     -21.8300      2.00000
      8     -21.8239      2.00000
      9     -21.8069      2.00000
     10     -21.7993      2.00000
     11     -21.7889      2.00000
     12     -21.7741      2.00000
     13     -20.0376      2.00000
     14     -20.0342      2.00000
     15     -20.0322      2.00000
     16     -20.0318      2.00000
     17     -19.8132      2.00000
     18     -19.7783      2.00000
     19     -19.6554      2.00000
     20     -19.6464      2.00000
     21     -19.6375      2.00000
     22     -19.6328      2.00000
     23     -19.5345      2.00000
     24     -19.5313      2.00000
     25     -19.4987      2.00000
     26     -19.4781      2.00000
     27     -19.4731      2.00000
     28     -19.4712      2.00000
     29     -14.4668      2.00000
     30     -14.4655      2.00000
     31     -14.4629      2.00000
     32     -14.4597      2.00000
     33      -9.8461      2.00000
     34      -9.7950      2.00000
     35      -9.7741      2.00000
     36      -9.7059      2.00000
     37      -9.6742      2.00000
     38      -9.6389      2.00000
     39      -9.5741      2.00000
     40      -9.5264      2.00000
     41      -9.4226      2.00000
     42      -9.2923      2.00000
     43      -9.2449      2.00000
     44      -9.2045      2.00000
     45      -8.7087      2.00000
     46      -8.6980      2.00000
     47      -8.5794      2.00000
     48      -8.5758      2.00000
     49      -8.4446      2.00000
     50      -8.4289      2.00000
     51      -8.2653      2.00000
     52      -8.2585      2.00000
     53      -8.2123      2.00000
     54      -8.1841      2.00000
     55      -8.0542      2.00000
     56      -7.9381      2.00000
     57      -7.5539      2.00000
     58      -7.5180      2.00000
     59      -7.4886      2.00000
     60      -7.4616      2.00000
     61      -7.4227      2.00000
     62      -7.3793      2.00000
     63      -7.3589      2.00000
     64      -7.3424      2.00000
     65      -7.1014      2.00000
     66      -7.0981      2.00000
     67      -7.0709      2.00000
     68      -7.0368      2.00000
     69      -6.7314      2.00000
     70      -6.6751      2.00000
     71      -6.6708      2.00000
     72      -6.6218      2.00000
     73      -6.5953      2.00000
     74      -6.5838      2.00000
     75      -6.4889      2.00000
     76      -6.4871      2.00000
     77      -6.3050      2.00000
     78      -6.3005      2.00000
     79      -6.2250      2.00000
     80      -6.2185      2.00000
     81      -6.0019      2.00000
     82      -5.9203      2.00000
     83      -5.7781      2.00000
     84      -5.7510      2.00000
     85      -5.6537      2.00000
     86      -5.5926      2.00000
     87      -5.5795      2.00000
     88      -5.5471      2.00000
     89      -5.5109      2.00000
     90      -5.4606      2.00000
     91      -5.4116      2.00000
     92      -5.3730      2.00000
     93      -5.2125      2.00000
     94      -5.1965      2.00000
     95      -5.0998      2.00000
     96      -5.0975      2.00000
     97      -4.8522      2.00000
     98      -4.8307      2.00000
     99      -4.7712      2.00000
    100      -4.7235      2.00000
    101      -4.6763      2.00000
    102      -4.6629      2.00000
    103      -4.6124      2.00000
    104      -4.5615      2.00000
    105      -4.5481      2.00000
    106      -4.5125      2.00000
    107      -4.4853      2.00000
    108      -4.4493      2.00000
    109      -4.2619      2.00000
    110      -4.2408      2.00000
    111      -4.2063      2.00000
    112      -4.2029      2.00000
    113      -4.1599      2.00000
    114      -4.0606      2.00000
    115      -4.0585      2.00000
    116      -4.0023      2.00000
    117      -3.4909      2.00000
    118      -3.2129      2.00000
    119      -3.0640      2.00000
    120      -2.9918      2.00000
    121      -2.6186      2.00000
    122      -2.6128      2.00000
    123      -2.5436      2.00000
    124      -2.5339      2.00000
    125      -2.4467      2.00000
    126      -2.4230      2.00000
    127      -2.4094      2.00000
    128      -2.3027      2.00000
    129      -2.3021      2.00000
    130      -2.2637      2.00000
    131      -2.2497      2.00000
    132      -2.1938      2.00000
    133      -2.1837      2.00000
    134      -2.1645      2.00000
    135      -2.1170      2.00000
    136      -2.1050      2.00000
    137      -2.0174      2.00000
    138      -2.0169      2.00000
    139      -1.9468      2.00000
    140      -1.9215      2.00000
    141      -1.8355      2.00000
    142      -1.8177      2.00000
    143      -1.7749      2.00000
    144      -1.7221      2.00000
    145      -1.4767      2.00000
    146      -1.4476      2.00000
    147      -1.2749      2.00000
    148      -1.2674      2.00000
    149      -1.1786      2.00000
    150      -1.1453      2.00000
    151      -1.0648      2.00000
    152      -1.0284      2.00001
    153      -1.0068      2.00005
    154      -0.8854      2.01500
    155      -0.8640      2.02842
    156      -0.8229      2.06388
    157       3.5484      0.00000
    158       3.5729      0.00000
    159       3.7213      0.00000
    160       3.7604      0.00000
    161       3.8019      0.00000
    162       3.8603      0.00000
    163       3.9231      0.00000
    164       3.9591      0.00000
    165       4.1968      0.00000
    166       4.2070      0.00000
    167       4.2895      0.00000
    168       4.3673      0.00000
    169       4.9105      0.00000
    170       5.3496      0.00000
    171       5.5837      0.00000
    172       5.7682      0.00000
    173       6.0285      0.00000
    174       6.1454      0.00000
    175       6.1578      0.00000
    176       6.3185      0.00000
    177       6.3363      0.00000
    178       6.4102      0.00000
    179       6.5731      0.00000
    180       6.7115      0.00000
    181       6.9490      0.00000
    182       6.9756      0.00000
    183       7.1231      0.00000
    184       7.1960      0.00000
    185       7.6621      0.00000
    186       7.6816      0.00000
    187       7.8125      0.00000
    188       7.9210      0.00000
    189       7.9335      0.00000
    190       8.0568      0.00000
    191       8.0913      0.00000
    192       8.1273      0.00000
    193       8.2218      0.00000
    194       8.2397      0.00000
    195       8.3932      0.00000
    196       8.5057      0.00000
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    198       8.6673      0.00000
    199       8.8121      0.00000
    200       8.8977      0.00000
    201       8.9010      0.00000
    202       9.0851      0.00000
    203       9.1815      0.00000
    204       9.2045      0.00000
    205       9.2537      0.00000
    206       9.4718      0.00000
    207       9.5541      0.00000
    208       9.6835      0.00000
    209       9.7505      0.00000
    210       9.8037      0.00000
    211       9.8841      0.00000
    212       9.9217      0.00000
    213       9.9906      0.00000
    214      10.0892      0.00000
    215      10.1253      0.00000
    216      10.2168      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9940      2.00000
      3     -21.9660      2.00000
      4     -21.9527      2.00000
      5     -21.8782      2.00000
      6     -21.8761      2.00000
      7     -21.8428      2.00000
      8     -21.8354      2.00000
      9     -21.8123      2.00000
     10     -21.8014      2.00000
     11     -21.7854      2.00000
     12     -21.7759      2.00000
     13     -20.0367      2.00000
     14     -20.0340      2.00000
     15     -20.0327      2.00000
     16     -20.0317      2.00000
     17     -19.7783      2.00000
     18     -19.7496      2.00000
     19     -19.6999      2.00000
     20     -19.6829      2.00000
     21     -19.6026      2.00000
     22     -19.6015      2.00000
     23     -19.5475      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5009      2.00000
     27     -19.4687      2.00000
     28     -19.4641      2.00000
     29     -14.4658      2.00000
     30     -14.4648      2.00000
     31     -14.4637      2.00000
     32     -14.4601      2.00000
     33      -9.8363      2.00000
     34      -9.8059      2.00000
     35      -9.7557      2.00000
     36      -9.7153      2.00000
     37      -9.6381      2.00000
     38      -9.6275      2.00000
     39      -9.5857      2.00000
     40      -9.5590      2.00000
     41      -9.3851      2.00000
     42      -9.2989      2.00000
     43      -9.2661      2.00000
     44      -9.2209      2.00000
     45      -8.7179      2.00000
     46      -8.7086      2.00000
     47      -8.5847      2.00000
     48      -8.5782      2.00000
     49      -8.4113      2.00000
     50      -8.3599      2.00000
     51      -8.3032      2.00000
     52      -8.2771      2.00000
     53      -8.2117      2.00000
     54      -8.1348      2.00000
     55      -8.1134      2.00000
     56      -7.9871      2.00000
     57      -7.5384      2.00000
     58      -7.5191      2.00000
     59      -7.4924      2.00000
     60      -7.4698      2.00000
     61      -7.3986      2.00000
     62      -7.3757      2.00000
     63      -7.3631      2.00000
     64      -7.3445      2.00000
     65      -7.0975      2.00000
     66      -7.0879      2.00000
     67      -7.0756      2.00000
     68      -7.0462      2.00000
     69      -6.7524      2.00000
     70      -6.6886      2.00000
     71      -6.6776      2.00000
     72      -6.6446      2.00000
     73      -6.5744      2.00000
     74      -6.5547      2.00000
     75      -6.4767      2.00000
     76      -6.4296      2.00000
     77      -6.3223      2.00000
     78      -6.3090      2.00000
     79      -6.2452      2.00000
     80      -6.2018      2.00000
     81      -5.9884      2.00000
     82      -5.9264      2.00000
     83      -5.8110      2.00000
     84      -5.7784      2.00000
     85      -5.6409      2.00000
     86      -5.6085      2.00000
     87      -5.5738      2.00000
     88      -5.5395      2.00000
     89      -5.5034      2.00000
     90      -5.4848      2.00000
     91      -5.4169      2.00000
     92      -5.3655      2.00000
     93      -5.2238      2.00000
     94      -5.1643      2.00000
     95      -5.1190      2.00000
     96      -5.1048      2.00000
     97      -4.8882      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7385      2.00000
    101      -4.6968      2.00000
    102      -4.6694      2.00000
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    106      -4.5139      2.00000
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    108      -4.4263      2.00000
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    110      -4.2484      2.00000
    111      -4.2410      2.00000
    112      -4.2167      2.00000
    113      -4.1152      2.00000
    114      -4.0411      2.00000
    115      -4.0114      2.00000
    116      -3.8819      2.00000
    117      -3.3345      2.00000
    118      -3.1311      2.00000
    119      -2.9354      2.00000
    120      -2.8808      2.00000
    121      -2.8043      2.00000
    122      -2.7641      2.00000
    123      -2.6223      2.00000
    124      -2.5358      2.00000
    125      -2.4783      2.00000
    126      -2.4232      2.00000
    127      -2.3661      2.00000
    128      -2.3339      2.00000
    129      -2.2978      2.00000
    130      -2.2732      2.00000
    131      -2.2435      2.00000
    132      -2.2123      2.00000
    133      -2.1746      2.00000
    134      -2.1129      2.00000
    135      -2.0783      2.00000
    136      -2.0488      2.00000
    137      -2.0135      2.00000
    138      -1.9909      2.00000
    139      -1.9613      2.00000
    140      -1.9287      2.00000
    141      -1.8614      2.00000
    142      -1.8005      2.00000
    143      -1.7552      2.00000
    144      -1.7388      2.00000
    145      -1.4827      2.00000
    146      -1.4484      2.00000
    147      -1.3477      2.00000
    148      -1.2883      2.00000
    149      -1.2336      2.00000
    150      -1.1691      2.00000
    151      -1.1341      2.00000
    152      -1.1053      2.00000
    153      -0.9559      2.00080
    154      -0.8920      2.01201
    155      -0.8304      2.05792
    156      -0.7746      2.02695
    157       3.5955      0.00000
    158       3.6407      0.00000
    159       3.7015      0.00000
    160       3.7618      0.00000
    161       3.8257      0.00000
    162       3.8755      0.00000
    163       3.9050      0.00000
    164       3.9478      0.00000
    165       4.1306      0.00000
    166       4.2148      0.00000
    167       4.2622      0.00000
    168       4.3309      0.00000
    169       5.0680      0.00000
    170       5.4355      0.00000
    171       5.5037      0.00000
    172       5.7124      0.00000
    173       5.8471      0.00000
    174       5.9909      0.00000
    175       6.0468      0.00000
    176       6.1668      0.00000
    177       6.3450      0.00000
    178       6.3975      0.00000
    179       6.4625      0.00000
    180       6.6041      0.00000
    181       7.0563      0.00000
    182       7.1057      0.00000
    183       7.2679      0.00000
    184       7.3401      0.00000
    185       7.6653      0.00000
    186       7.7633      0.00000
    187       7.8537      0.00000
    188       7.9511      0.00000
    189       8.0372      0.00000
    190       8.0698      0.00000
    191       8.1402      0.00000
    192       8.2214      0.00000
    193       8.3409      0.00000
    194       8.3685      0.00000
    195       8.4299      0.00000
    196       8.4793      0.00000
    197       8.6127      0.00000
    198       8.6651      0.00000
    199       8.8262      0.00000
    200       8.9432      0.00000
    201       9.0513      0.00000
    202       9.1141      0.00000
    203       9.1686      0.00000
    204       9.2749      0.00000
    205       9.3035      0.00000
    206       9.4111      0.00000
    207       9.5106      0.00000
    208       9.5715      0.00000
    209       9.6606      0.00000
    210       9.7470      0.00000
    211       9.8147      0.00000
    212       9.8993      0.00000
    213       9.9867      0.00000
    214      10.0334      0.00000
    215      10.1085      0.00000
    216      10.1508      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0434      2.00000
      2     -22.0049      2.00000
      3     -21.9830      2.00000
      4     -21.9605      2.00000
      5     -21.8562      2.00000
      6     -21.8538      2.00000
      7     -21.8362      2.00000
      8     -21.8297      2.00000
      9     -21.8072      2.00000
     10     -21.7997      2.00000
     11     -21.7816      2.00000
     12     -21.7717      2.00000
     13     -20.0398      2.00000
     14     -20.0354      2.00000
     15     -20.0337      2.00000
     16     -20.0320      2.00000
     17     -19.8039      2.00000
     18     -19.7603      2.00000
     19     -19.7130      2.00000
     20     -19.6910      2.00000
     21     -19.5784      2.00000
     22     -19.5607      2.00000
     23     -19.5503      2.00000
     24     -19.5420      2.00000
     25     -19.5153      2.00000
     26     -19.4889      2.00000
     27     -19.4733      2.00000
     28     -19.4719      2.00000
     29     -14.4670      2.00000
     30     -14.4654      2.00000
     31     -14.4630      2.00000
     32     -14.4597      2.00000
     33      -9.9218      2.00000
     34      -9.8917      2.00000
     35      -9.8394      2.00000
     36      -9.8106      2.00000
     37      -9.7192      2.00000
     38      -9.6565      2.00000
     39      -9.6426      2.00000
     40      -9.6177      2.00000
     41      -9.2392      2.00000
     42      -9.1816      2.00000
     43      -9.0574      2.00000
     44      -9.0247      2.00000
     45      -8.6138      2.00000
     46      -8.6043      2.00000
     47      -8.5896      2.00000
     48      -8.5796      2.00000
     49      -8.4786      2.00000
     50      -8.4171      2.00000
     51      -8.3007      2.00000
     52      -8.2595      2.00000
     53      -8.2437      2.00000
     54      -8.1906      2.00000
     55      -8.1110      2.00000
     56      -7.9646      2.00000
     57      -7.5910      2.00000
     58      -7.5271      2.00000
     59      -7.4518      2.00000
     60      -7.4184      2.00000
     61      -7.4179      2.00000
     62      -7.3910      2.00000
     63      -7.3868      2.00000
     64      -7.3548      2.00000
     65      -7.1421      2.00000
     66      -7.1281      2.00000
     67      -7.0787      2.00000
     68      -7.0567      2.00000
     69      -6.7838      2.00000
     70      -6.7303      2.00000
     71      -6.6841      2.00000
     72      -6.6362      2.00000
     73      -6.5888      2.00000
     74      -6.5629      2.00000
     75      -6.4223      2.00000
     76      -6.3954      2.00000
     77      -6.3061      2.00000
     78      -6.2468      2.00000
     79      -6.2127      2.00000
     80      -6.1388      2.00000
     81      -5.9829      2.00000
     82      -5.8488      2.00000
     83      -5.8425      2.00000
     84      -5.7270      2.00000
     85      -5.6900      2.00000
     86      -5.6155      2.00000
     87      -5.5824      2.00000
     88      -5.5568      2.00000
     89      -5.5081      2.00000
     90      -5.4913      2.00000
     91      -5.4288      2.00000
     92      -5.4172      2.00000
     93      -5.1952      2.00000
     94      -5.1611      2.00000
     95      -5.1484      2.00000
     96      -5.0747      2.00000
     97      -4.8651      2.00000
     98      -4.8113      2.00000
     99      -4.7858      2.00000
    100      -4.6901      2.00000
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    102      -4.6266      2.00000
    103      -4.6243      2.00000
    104      -4.5687      2.00000
    105      -4.5652      2.00000
    106      -4.5117      2.00000
    107      -4.4951      2.00000
    108      -4.4377      2.00000
    109      -4.2508      2.00000
    110      -4.2290      2.00000
    111      -4.1596      2.00000
    112      -4.1437      2.00000
    113      -4.1036      2.00000
    114      -4.0450      2.00000
    115      -4.0239      2.00000
    116      -3.9784      2.00000
    117      -3.6307      2.00000
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    120      -3.1071      2.00000
    121      -2.6447      2.00000
    122      -2.6421      2.00000
    123      -2.5923      2.00000
    124      -2.5397      2.00000
    125      -2.4782      2.00000
    126      -2.4319      2.00000
    127      -2.3999      2.00000
    128      -2.3958      2.00000
    129      -2.3098      2.00000
    130      -2.2704      2.00000
    131      -2.2413      2.00000
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    133      -2.1938      2.00000
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    135      -2.1445      2.00000
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    139      -1.9758      2.00000
    140      -1.8604      2.00000
    141      -1.8552      2.00000
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    143      -1.6658      2.00000
    144      -1.6594      2.00000
    145      -1.3644      2.00000
    146      -1.2941      2.00000
    147      -1.2856      2.00000
    148      -1.2708      2.00000
    149      -1.1884      2.00000
    150      -1.1799      2.00000
    151      -1.0919      2.00000
    152      -1.0399      2.00001
    153      -0.9924      2.00011
    154      -0.9057      2.00730
    155      -0.8505      2.03962
    156      -0.8219      2.06463
    157       3.6025      0.00000
    158       3.6733      0.00000
    159       3.7484      0.00000
    160       3.8151      0.00000
    161       3.8480      0.00000
    162       3.8714      0.00000
    163       3.9509      0.00000
    164       3.9861      0.00000
    165       4.0917      0.00000
    166       4.1527      0.00000
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    168       4.3334      0.00000
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    170       5.2869      0.00000
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    172       5.6504      0.00000
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    177       6.5863      0.00000
    178       6.6041      0.00000
    179       6.7462      0.00000
    180       6.8542      0.00000
    181       6.9325      0.00000
    182       7.0511      0.00000
    183       7.1391      0.00000
    184       7.2962      0.00000
    185       7.4423      0.00000
    186       7.5842      0.00000
    187       7.6268      0.00000
    188       7.8731      0.00000
    189       7.9646      0.00000
    190       7.9950      0.00000
    191       8.1628      0.00000
    192       8.1975      0.00000
    193       8.3449      0.00000
    194       8.4217      0.00000
    195       8.4662      0.00000
    196       8.5294      0.00000
    197       8.6290      0.00000
    198       8.7012      0.00000
    199       8.7917      0.00000
    200       8.9016      0.00000
    201       9.0022      0.00000
    202       9.1250      0.00000
    203       9.1622      0.00000
    204       9.2239      0.00000
    205       9.2456      0.00000
    206       9.2974      0.00000
    207       9.3239      0.00000
    208       9.5372      0.00000
    209       9.6526      0.00000
    210       9.7184      0.00000
    211       9.9645      0.00000
    212      10.0208      0.00000
    213      10.0672      0.00000
    214      10.0994      0.00000
    215      10.1431      0.00000
    216      10.1590      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9939      2.00000
      3     -21.9662      2.00000
      4     -21.9526      2.00000
      5     -21.8781      2.00000
      6     -21.8762      2.00000
      7     -21.8428      2.00000
      8     -21.8355      2.00000
      9     -21.8123      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7760      2.00000
     13     -20.0366      2.00000
     14     -20.0343      2.00000
     15     -20.0324      2.00000
     16     -20.0317      2.00000
     17     -19.7784      2.00000
     18     -19.7494      2.00000
     19     -19.7001      2.00000
     20     -19.6827      2.00000
     21     -19.6027      2.00000
     22     -19.6015      2.00000
     23     -19.5474      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5009      2.00000
     27     -19.4689      2.00000
     28     -19.4640      2.00000
     29     -14.4658      2.00000
     30     -14.4648      2.00000
     31     -14.4637      2.00000
     32     -14.4601      2.00000
     33      -9.8366      2.00000
     34      -9.8056      2.00000
     35      -9.7558      2.00000
     36      -9.7152      2.00000
     37      -9.6381      2.00000
     38      -9.6275      2.00000
     39      -9.5856      2.00000
     40      -9.5591      2.00000
     41      -9.3852      2.00000
     42      -9.2987      2.00000
     43      -9.2663      2.00000
     44      -9.2207      2.00000
     45      -8.7200      2.00000
     46      -8.7064      2.00000
     47      -8.5866      2.00000
     48      -8.5764      2.00000
     49      -8.4115      2.00000
     50      -8.3595      2.00000
     51      -8.3026      2.00000
     52      -8.2780      2.00000
     53      -8.2115      2.00000
     54      -8.1350      2.00000
     55      -8.1137      2.00000
     56      -7.9867      2.00000
     57      -7.5382      2.00000
     58      -7.5193      2.00000
     59      -7.4925      2.00000
     60      -7.4695      2.00000
     61      -7.3984      2.00000
     62      -7.3758      2.00000
     63      -7.3632      2.00000
     64      -7.3447      2.00000
     65      -7.0976      2.00000
     66      -7.0906      2.00000
     67      -7.0724      2.00000
     68      -7.0468      2.00000
     69      -6.7524      2.00000
     70      -6.6885      2.00000
     71      -6.6778      2.00000
     72      -6.6446      2.00000
     73      -6.5742      2.00000
     74      -6.5546      2.00000
     75      -6.4765      2.00000
     76      -6.4296      2.00000
     77      -6.3224      2.00000
     78      -6.3091      2.00000
     79      -6.2451      2.00000
     80      -6.2018      2.00000
     81      -5.9884      2.00000
     82      -5.9264      2.00000
     83      -5.8111      2.00000
     84      -5.7784      2.00000
     85      -5.6409      2.00000
     86      -5.6083      2.00000
     87      -5.5739      2.00000
     88      -5.5396      2.00000
     89      -5.5032      2.00000
     90      -5.4848      2.00000
     91      -5.4170      2.00000
     92      -5.3654      2.00000
     93      -5.2237      2.00000
     94      -5.1642      2.00000
     95      -5.1189      2.00000
     96      -5.1050      2.00000
     97      -4.8882      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7386      2.00000
    101      -4.6968      2.00000
    102      -4.6694      2.00000
    103      -4.6254      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5140      2.00000
    107      -4.4628      2.00000
    108      -4.4263      2.00000
    109      -4.2661      2.00000
    110      -4.2484      2.00000
    111      -4.2410      2.00000
    112      -4.2166      2.00000
    113      -4.1154      2.00000
    114      -4.0410      2.00000
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    116      -3.8819      2.00000
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    120      -2.8810      2.00000
    121      -2.8043      2.00000
    122      -2.7640      2.00000
    123      -2.6225      2.00000
    124      -2.5358      2.00000
    125      -2.4784      2.00000
    126      -2.4234      2.00000
    127      -2.3660      2.00000
    128      -2.3337      2.00000
    129      -2.2977      2.00000
    130      -2.2732      2.00000
    131      -2.2434      2.00000
    132      -2.2125      2.00000
    133      -2.1746      2.00000
    134      -2.1129      2.00000
    135      -2.0783      2.00000
    136      -2.0487      2.00000
    137      -2.0134      2.00000
    138      -1.9913      2.00000
    139      -1.9610      2.00000
    140      -1.9286      2.00000
    141      -1.8616      2.00000
    142      -1.8006      2.00000
    143      -1.7550      2.00000
    144      -1.7391      2.00000
    145      -1.4828      2.00000
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    152      -1.1053      2.00000
    153      -0.9557      2.00081
    154      -0.8920      2.01200
    155      -0.8304      2.05790
    156      -0.7747      2.02711
    157       3.5955      0.00000
    158       3.6406      0.00000
    159       3.7018      0.00000
    160       3.7617      0.00000
    161       3.8258      0.00000
    162       3.8756      0.00000
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    164       3.9478      0.00000
    165       4.1305      0.00000
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    179       6.4616      0.00000
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    187       7.8529      0.00000
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    189       8.0362      0.00000
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    192       8.2211      0.00000
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    206       9.4116      0.00000
    207       9.5105      0.00000
    208       9.5713      0.00000
    209       9.6618      0.00000
    210       9.7465      0.00000
    211       9.8146      0.00000
    212       9.8991      0.00000
    213       9.9863      0.00000
    214      10.0333      0.00000
    215      10.1088      0.00000
    216      10.1513      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0390      2.00000
      2     -22.0119      2.00000
      3     -21.9328      2.00000
      4     -21.9313      2.00000
      5     -21.9006      2.00000
      6     -21.8936      2.00000
      7     -21.8296      2.00000
      8     -21.8242      2.00000
      9     -21.8071      2.00000
     10     -21.7992      2.00000
     11     -21.7889      2.00000
     12     -21.7741      2.00000
     13     -20.0378      2.00000
     14     -20.0337      2.00000
     15     -20.0325      2.00000
     16     -20.0318      2.00000
     17     -19.8132      2.00000
     18     -19.7783      2.00000
     19     -19.6555      2.00000
     20     -19.6464      2.00000
     21     -19.6376      2.00000
     22     -19.6327      2.00000
     23     -19.5347      2.00000
     24     -19.5310      2.00000
     25     -19.4990      2.00000
     26     -19.4781      2.00000
     27     -19.4731      2.00000
     28     -19.4712      2.00000
     29     -14.4668      2.00000
     30     -14.4655      2.00000
     31     -14.4629      2.00000
     32     -14.4597      2.00000
     33      -9.8455      2.00000
     34      -9.7950      2.00000
     35      -9.7749      2.00000
     36      -9.7063      2.00000
     37      -9.6744      2.00000
     38      -9.6382      2.00000
     39      -9.5737      2.00000
     40      -9.5266      2.00000
     41      -9.4221      2.00000
     42      -9.2929      2.00000
     43      -9.2449      2.00000
     44      -9.2044      2.00000
     45      -8.7089      2.00000
     46      -8.6979      2.00000
     47      -8.5793      2.00000
     48      -8.5755      2.00000
     49      -8.4445      2.00000
     50      -8.4295      2.00000
     51      -8.2645      2.00000
     52      -8.2585      2.00000
     53      -8.2127      2.00000
     54      -8.1843      2.00000
     55      -8.0542      2.00000
     56      -7.9379      2.00000
     57      -7.5539      2.00000
     58      -7.5180      2.00000
     59      -7.4887      2.00000
     60      -7.4617      2.00000
     61      -7.4228      2.00000
     62      -7.3790      2.00000
     63      -7.3588      2.00000
     64      -7.3424      2.00000
     65      -7.1006      2.00000
     66      -7.0980      2.00000
     67      -7.0725      2.00000
     68      -7.0361      2.00000
     69      -6.7313      2.00000
     70      -6.6751      2.00000
     71      -6.6707      2.00000
     72      -6.6219      2.00000
     73      -6.5953      2.00000
     74      -6.5837      2.00000
     75      -6.4890      2.00000
     76      -6.4870      2.00000
     77      -6.3050      2.00000
     78      -6.3006      2.00000
     79      -6.2250      2.00000
     80      -6.2185      2.00000
     81      -6.0020      2.00000
     82      -5.9201      2.00000
     83      -5.7781      2.00000
     84      -5.7512      2.00000
     85      -5.6539      2.00000
     86      -5.5925      2.00000
     87      -5.5794      2.00000
     88      -5.5471      2.00000
     89      -5.5110      2.00000
     90      -5.4606      2.00000
     91      -5.4116      2.00000
     92      -5.3730      2.00000
     93      -5.2125      2.00000
     94      -5.1965      2.00000
     95      -5.1000      2.00000
     96      -5.0974      2.00000
     97      -4.8522      2.00000
     98      -4.8306      2.00000
     99      -4.7712      2.00000
    100      -4.7235      2.00000
    101      -4.6763      2.00000
    102      -4.6629      2.00000
    103      -4.6125      2.00000
    104      -4.5615      2.00000
    105      -4.5481      2.00000
    106      -4.5125      2.00000
    107      -4.4853      2.00000
    108      -4.4493      2.00000
    109      -4.2619      2.00000
    110      -4.2408      2.00000
    111      -4.2063      2.00000
    112      -4.2029      2.00000
    113      -4.1599      2.00000
    114      -4.0606      2.00000
    115      -4.0585      2.00000
    116      -4.0023      2.00000
    117      -3.4909      2.00000
    118      -3.2128      2.00000
    119      -3.0639      2.00000
    120      -2.9919      2.00000
    121      -2.6186      2.00000
    122      -2.6129      2.00000
    123      -2.5435      2.00000
    124      -2.5339      2.00000
    125      -2.4467      2.00000
    126      -2.4230      2.00000
    127      -2.4094      2.00000
    128      -2.3028      2.00000
    129      -2.3021      2.00000
    130      -2.2638      2.00000
    131      -2.2498      2.00000
    132      -2.1938      2.00000
    133      -2.1837      2.00000
    134      -2.1645      2.00000
    135      -2.1170      2.00000
    136      -2.1050      2.00000
    137      -2.0175      2.00000
    138      -2.0169      2.00000
    139      -1.9465      2.00000
    140      -1.9217      2.00000
    141      -1.8356      2.00000
    142      -1.8177      2.00000
    143      -1.7750      2.00000
    144      -1.7220      2.00000
    145      -1.4766      2.00000
    146      -1.4476      2.00000
    147      -1.2750      2.00000
    148      -1.2675      2.00000
    149      -1.1786      2.00000
    150      -1.1452      2.00000
    151      -1.0648      2.00000
    152      -1.0284      2.00001
    153      -1.0068      2.00005
    154      -0.8853      2.01502
    155      -0.8640      2.02842
    156      -0.8229      2.06390
    157       3.5484      0.00000
    158       3.5730      0.00000
    159       3.7213      0.00000
    160       3.7604      0.00000
    161       3.8019      0.00000
    162       3.8603      0.00000
    163       3.9229      0.00000
    164       3.9591      0.00000
    165       4.1969      0.00000
    166       4.2069      0.00000
    167       4.2894      0.00000
    168       4.3673      0.00000
    169       4.9106      0.00000
    170       5.3492      0.00000
    171       5.5833      0.00000
    172       5.7689      0.00000
    173       6.0291      0.00000
    174       6.1443      0.00000
    175       6.1582      0.00000
    176       6.3181      0.00000
    177       6.3366      0.00000
    178       6.4102      0.00000
    179       6.5734      0.00000
    180       6.7111      0.00000
    181       6.9489      0.00000
    182       6.9757      0.00000
    183       7.1231      0.00000
    184       7.1962      0.00000
    185       7.6629      0.00000
    186       7.6809      0.00000
    187       7.8113      0.00000
    188       7.9211      0.00000
    189       7.9342      0.00000
    190       8.0560      0.00000
    191       8.0911      0.00000
    192       8.1279      0.00000
    193       8.2225      0.00000
    194       8.2398      0.00000
    195       8.3925      0.00000
    196       8.5058      0.00000
    197       8.5412      0.00000
    198       8.6679      0.00000
    199       8.8129      0.00000
    200       8.8979      0.00000
    201       8.9017      0.00000
    202       9.0835      0.00000
    203       9.1814      0.00000
    204       9.2052      0.00000
    205       9.2533      0.00000
    206       9.4722      0.00000
    207       9.5545      0.00000
    208       9.6826      0.00000
    209       9.7483      0.00000
    210       9.8047      0.00000
    211       9.8841      0.00000
    212       9.9226      0.00000
    213       9.9911      0.00000
    214      10.0897      0.00000
    215      10.1246      0.00000
    216      10.2169      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9938      2.00000
      3     -21.9662      2.00000
      4     -21.9526      2.00000
      5     -21.8782      2.00000
      6     -21.8761      2.00000
      7     -21.8426      2.00000
      8     -21.8356      2.00000
      9     -21.8123      2.00000
     10     -21.8015      2.00000
     11     -21.7853      2.00000
     12     -21.7760      2.00000
     13     -20.0369      2.00000
     14     -20.0338      2.00000
     15     -20.0325      2.00000
     16     -20.0319      2.00000
     17     -19.7784      2.00000
     18     -19.7494      2.00000
     19     -19.7001      2.00000
     20     -19.6827      2.00000
     21     -19.6026      2.00000
     22     -19.6016      2.00000
     23     -19.5472      2.00000
     24     -19.5452      2.00000
     25     -19.5063      2.00000
     26     -19.5008      2.00000
     27     -19.4689      2.00000
     28     -19.4640      2.00000
     29     -14.4658      2.00000
     30     -14.4648      2.00000
     31     -14.4637      2.00000
     32     -14.4601      2.00000
     33      -9.8357      2.00000
     34      -9.8060      2.00000
     35      -9.7567      2.00000
     36      -9.7157      2.00000
     37      -9.6380      2.00000
     38      -9.6266      2.00000
     39      -9.5855      2.00000
     40      -9.5593      2.00000
     41      -9.3848      2.00000
     42      -9.2989      2.00000
     43      -9.2667      2.00000
     44      -9.2206      2.00000
     45      -8.7205      2.00000
     46      -8.7063      2.00000
     47      -8.5860      2.00000
     48      -8.5762      2.00000
     49      -8.4117      2.00000
     50      -8.3603      2.00000
     51      -8.3027      2.00000
     52      -8.2773      2.00000
     53      -8.2112      2.00000
     54      -8.1357      2.00000
     55      -8.1133      2.00000
     56      -7.9867      2.00000
     57      -7.5382      2.00000
     58      -7.5194      2.00000
     59      -7.4927      2.00000
     60      -7.4696      2.00000
     61      -7.3987      2.00000
     62      -7.3755      2.00000
     63      -7.3631      2.00000
     64      -7.3447      2.00000
     65      -7.0950      2.00000
     66      -7.0904      2.00000
     67      -7.0757      2.00000
     68      -7.0461      2.00000
     69      -6.7523      2.00000
     70      -6.6885      2.00000
     71      -6.6778      2.00000
     72      -6.6447      2.00000
     73      -6.5743      2.00000
     74      -6.5545      2.00000
     75      -6.4766      2.00000
     76      -6.4296      2.00000
     77      -6.3225      2.00000
     78      -6.3091      2.00000
     79      -6.2451      2.00000
     80      -6.2018      2.00000
     81      -5.9883      2.00000
     82      -5.9264      2.00000
     83      -5.8110      2.00000
     84      -5.7784      2.00000
     85      -5.6411      2.00000
     86      -5.6083      2.00000
     87      -5.5738      2.00000
     88      -5.5397      2.00000
     89      -5.5032      2.00000
     90      -5.4847      2.00000
     91      -5.4169      2.00000
     92      -5.3655      2.00000
     93      -5.2238      2.00000
     94      -5.1642      2.00000
     95      -5.1190      2.00000
     96      -5.1048      2.00000
     97      -4.8882      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7386      2.00000
    101      -4.6967      2.00000
    102      -4.6694      2.00000
    103      -4.6253      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5140      2.00000
    107      -4.4628      2.00000
    108      -4.4263      2.00000
    109      -4.2661      2.00000
    110      -4.2484      2.00000
    111      -4.2410      2.00000
    112      -4.2166      2.00000
    113      -4.1154      2.00000
    114      -4.0410      2.00000
    115      -4.0113      2.00000
    116      -3.8819      2.00000
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    119      -2.9354      2.00000
    120      -2.8811      2.00000
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    122      -2.7640      2.00000
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    125      -2.4784      2.00000
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    133      -2.1747      2.00000
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    146      -1.4483      2.00000
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    150      -1.1692      2.00000
    151      -1.1342      2.00000
    152      -1.1053      2.00000
    153      -0.9557      2.00081
    154      -0.8920      2.01199
    155      -0.8304      2.05789
    156      -0.7746      2.02691
    157       3.5955      0.00000
    158       3.6406      0.00000
    159       3.7018      0.00000
    160       3.7618      0.00000
    161       3.8257      0.00000
    162       3.8754      0.00000
    163       3.9050      0.00000
    164       3.9478      0.00000
    165       4.1306      0.00000
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    168       4.3310      0.00000
    169       5.0678      0.00000
    170       5.4361      0.00000
    171       5.5034      0.00000
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    175       6.0470      0.00000
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    187       7.8530      0.00000
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    189       8.0368      0.00000
    190       8.0690      0.00000
    191       8.1405      0.00000
    192       8.2207      0.00000
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    194       8.3698      0.00000
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    196       8.4791      0.00000
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    198       8.6640      0.00000
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    200       8.9434      0.00000
    201       9.0506      0.00000
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    203       9.1676      0.00000
    204       9.2737      0.00000
    205       9.3041      0.00000
    206       9.4125      0.00000
    207       9.5101      0.00000
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    209       9.6626      0.00000
    210       9.7448      0.00000
    211       9.8149      0.00000
    212       9.8991      0.00000
    213       9.9868      0.00000
    214      10.0335      0.00000
    215      10.1091      0.00000
    216      10.1510      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9940      2.00000
      3     -21.9660      2.00000
      4     -21.9527      2.00000
      5     -21.8782      2.00000
      6     -21.8760      2.00000
      7     -21.8427      2.00000
      8     -21.8355      2.00000
      9     -21.8124      2.00000
     10     -21.8014      2.00000
     11     -21.7854      2.00000
     12     -21.7759      2.00000
     13     -20.0368      2.00000
     14     -20.0338      2.00000
     15     -20.0327      2.00000
     16     -20.0318      2.00000
     17     -19.7783      2.00000
     18     -19.7495      2.00000
     19     -19.7000      2.00000
     20     -19.6829      2.00000
     21     -19.6025      2.00000
     22     -19.6016      2.00000
     23     -19.5473      2.00000
     24     -19.5453      2.00000
     25     -19.5063      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4641      2.00000
     29     -14.4658      2.00000
     30     -14.4648      2.00000
     31     -14.4637      2.00000
     32     -14.4601      2.00000
     33      -9.8356      2.00000
     34      -9.8061      2.00000
     35      -9.7568      2.00000
     36      -9.7154      2.00000
     37      -9.6383      2.00000
     38      -9.6265      2.00000
     39      -9.5855      2.00000
     40      -9.5591      2.00000
     41      -9.3848      2.00000
     42      -9.2987      2.00000
     43      -9.2668      2.00000
     44      -9.2207      2.00000
     45      -8.7179      2.00000
     46      -8.7089      2.00000
     47      -8.5846      2.00000
     48      -8.5780      2.00000
     49      -8.4112      2.00000
     50      -8.3599      2.00000
     51      -8.3033      2.00000
     52      -8.2775      2.00000
     53      -8.2114      2.00000
     54      -8.1350      2.00000
     55      -8.1134      2.00000
     56      -7.9869      2.00000
     57      -7.5384      2.00000
     58      -7.5193      2.00000
     59      -7.4927      2.00000
     60      -7.4693      2.00000
     61      -7.3988      2.00000
     62      -7.3756      2.00000
     63      -7.3630      2.00000
     64      -7.3447      2.00000
     65      -7.0965      2.00000
     66      -7.0895      2.00000
     67      -7.0758      2.00000
     68      -7.0455      2.00000
     69      -6.7523      2.00000
     70      -6.6885      2.00000
     71      -6.6777      2.00000
     72      -6.6447      2.00000
     73      -6.5745      2.00000
     74      -6.5546      2.00000
     75      -6.4767      2.00000
     76      -6.4297      2.00000
     77      -6.3224      2.00000
     78      -6.3088      2.00000
     79      -6.2452      2.00000
     80      -6.2018      2.00000
     81      -5.9885      2.00000
     82      -5.9263      2.00000
     83      -5.8109      2.00000
     84      -5.7784      2.00000
     85      -5.6411      2.00000
     86      -5.6084      2.00000
     87      -5.5738      2.00000
     88      -5.5395      2.00000
     89      -5.5033      2.00000
     90      -5.4848      2.00000
     91      -5.4170      2.00000
     92      -5.3654      2.00000
     93      -5.2238      2.00000
     94      -5.1642      2.00000
     95      -5.1192      2.00000
     96      -5.1047      2.00000
     97      -4.8882      2.00000
     98      -4.8300      2.00000
     99      -4.7763      2.00000
    100      -4.7385      2.00000
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    105      -4.5837      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
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    116      -3.8819      2.00000
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    138      -1.9910      2.00000
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    140      -1.9287      2.00000
    141      -1.8616      2.00000
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    147      -1.3477      2.00000
    148      -1.2884      2.00000
    149      -1.2335      2.00000
    150      -1.1692      2.00000
    151      -1.1342      2.00000
    152      -1.1053      2.00000
    153      -0.9558      2.00080
    154      -0.8919      2.01204
    155      -0.8304      2.05791
    156      -0.7746      2.02694
    157       3.5955      0.00000
    158       3.6407      0.00000
    159       3.7015      0.00000
    160       3.7618      0.00000
    161       3.8258      0.00000
    162       3.8755      0.00000
    163       3.9049      0.00000
    164       3.9478      0.00000
    165       4.1307      0.00000
    166       4.2148      0.00000
    167       4.2621      0.00000
    168       4.3310      0.00000
    169       5.0681      0.00000
    170       5.4355      0.00000
    171       5.5031      0.00000
    172       5.7119      0.00000
    173       5.8477      0.00000
    174       5.9911      0.00000
    175       6.0475      0.00000
    176       6.1672      0.00000
    177       6.3455      0.00000
    178       6.3971      0.00000
    179       6.4608      0.00000
    180       6.6045      0.00000
    181       7.0557      0.00000
    182       7.1062      0.00000
    183       7.2682      0.00000
    184       7.3401      0.00000
    185       7.6647      0.00000
    186       7.7639      0.00000
    187       7.8533      0.00000
    188       7.9505      0.00000
    189       8.0373      0.00000
    190       8.0692      0.00000
    191       8.1404      0.00000
    192       8.2215      0.00000
    193       8.3420      0.00000
    194       8.3691      0.00000
    195       8.4293      0.00000
    196       8.4787      0.00000
    197       8.6127      0.00000
    198       8.6651      0.00000
    199       8.8270      0.00000
    200       8.9438      0.00000
    201       9.0517      0.00000
    202       9.1148      0.00000
    203       9.1675      0.00000
    204       9.2743      0.00000
    205       9.3045      0.00000
    206       9.4123      0.00000
    207       9.5083      0.00000
    208       9.5710      0.00000
    209       9.6615      0.00000
    210       9.7464      0.00000
    211       9.8150      0.00000
    212       9.8996      0.00000
    213       9.9859      0.00000
    214      10.0332      0.00000
    215      10.1087      0.00000
    216      10.1510      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.574   0.083   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.663
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.217   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.944 131.265  39.663 249.872

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.54: real time    7.54
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.12783 -2965.09252 -3818.87822    -0.09342    -0.08354     0.18775
  Hartree  3196.35662  3661.08813  3275.14535     0.06753    -0.02092     0.05515
  E(xc)   -1437.40326 -1435.00347 -1436.87950    -0.00056    -0.00012     0.00054
  Local   -3194.66302 -4500.08247 -3309.74622    -0.04205     0.08611    -0.20825
  n-local  -948.36810  -979.41945  -965.26329     0.00275     0.00106     0.00251
  augment   313.69471   319.29731   317.86369     0.00065     0.00050    -0.00097
  Kinetic  5261.23366  5254.22361  5293.36095     0.10710     0.00788    -0.06210
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.91653     0.20488     0.79650     0.04200    -0.00902    -0.02537
  in kB       1.92168     0.42958     1.67001     0.08807    -0.01892    -0.05320
  external pressure =        1.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.488E-04 -.110E-02 -.116E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.574E-03 -.213E-04 0.201E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.206E-03 -.170E-03 -.863E-04
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.580E-03 0.135E-03 0.155E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   -.133E-02 -.526E-04 -.408E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.171E-03 -.144E-04 0.157E-05
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.131E-02 0.476E-04 -.236E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.166E-03 -.387E-04 0.396E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.272E-03 0.151E-03 -.260E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.587E-03 -.175E-04 0.318E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.373E-03 -.205E-03 0.248E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.121E-02 -.101E-03 -.699E-04
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.637E-03 -.247E-03 -.172E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.728E-03 0.110E-03 -.341E-04
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.947E-03 -.646E-04 0.257E-03
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.120E-03 -.173E-03 0.135E-02
   -.819E+02 -.160E+03 -.484E+01   0.912E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.223E-02 -.267E-03 -.230E-03
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.168E-04 0.291E-04 0.782E-04
   -.821E+02 0.160E+03 -.483E+01   0.914E+02 -.183E+03 -.287E+02   -.934E+01 0.228E+02 0.335E+02   -.160E-02 -.115E-02 -.115E-02
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.950E-04 0.140E-04 0.170E-03
   0.998E+01 -.161E+03 0.414E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.338E+02   0.135E-02 -.247E-04 0.514E-03
   -.995E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   0.576E-03 0.568E-05 -.241E-03
   0.993E+01 0.161E+03 0.412E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   -.140E-02 -.669E-03 0.434E-03
   -.996E+01 -.161E+03 0.414E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   -.563E-03 -.723E-05 0.506E-04
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   -.500E-03 -.205E-03 -.320E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.400E-03 -.312E-04 0.506E-04
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.552E-03 0.271E-03 -.506E-04
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.361E-03 0.267E-04 0.304E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.301E+01 0.343E+01 -.637E+01   -.119E-03 0.245E-03 -.653E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.430E-03 0.433E-04 0.162E-04
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.255E-03 -.544E-04 0.742E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.402E-03 -.157E-03 0.452E-03
   -.271E+02 0.110E+03 -.468E+01   0.273E+02 -.118E+03 0.453E+01   -.289E+00 0.777E+01 0.151E+00   0.129E-02 0.168E-04 -.173E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   0.157E-03 -.784E-04 -.620E-04
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.289E+00 -.777E+01 0.151E+00   -.955E-03 0.117E-03 -.264E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   -.131E-03 -.767E-05 0.114E-03
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.335E-04 0.163E-04 -.454E-04
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.124E-03 -.229E-05 0.227E-04
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.545E-04 0.104E-03 0.612E-04
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.152E-03 -.145E-04 0.102E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.467E+01   -.873E-04 0.179E-03 -.390E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.918E-04 0.496E-05 0.122E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.240E-03 -.787E-04 0.133E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.588E-04 -.173E-04 0.843E-04
   -.709E+01 0.548E+02 -.744E+00   0.740E+01 -.604E+02 0.646E+00   -.312E+00 0.569E+01 0.946E-01   0.248E-03 -.364E-04 -.222E-04
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   0.430E-04 -.287E-04 -.316E-04
   -.709E+01 -.548E+02 -.744E+00   0.741E+01 0.604E+02 0.646E+00   -.312E+00 -.569E+01 0.946E-01   -.165E-03 0.167E-03 -.421E-05
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   -.394E-04 -.663E-05 0.612E-04
   -.113E+02 -.278E+02 0.235E+02   0.118E+02 0.338E+02 -.261E+02   -.457E+00 -.595E+01 0.258E+01   -.148E-02 -.566E-03 0.261E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.135E-04 0.597E-05 0.445E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.321E-03 -.444E-05 -.578E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.808E-05 0.382E-04 -.216E-04
   0.358E+01 0.243E+02 0.305E+02   -.286E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.104E-02 0.303E-03 0.269E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.121E-04 -.102E-04 0.571E-04
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.206E-03 0.222E-04 -.690E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.525E-06 -.430E-05 -.196E-04
   -.389E+02 0.798E+00 -.191E+02   0.436E+02 -.178E+01 0.236E+02   -.472E+01 0.997E+00 -.457E+01   -.797E-03 -.535E-04 0.271E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.422E-04 0.184E-04 0.919E-04
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.216E-03 -.157E-04 -.237E-04
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.463E-04 0.169E-04 -.411E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.833E+00 -.615E+01 -.346E+01   0.207E-03 -.471E-03 -.773E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.143E-03 0.872E-05 -.550E-05
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.116E-03 0.132E-03 0.119E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.124E-03 0.329E-04 0.184E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.436E+00 0.528E+01 -.467E+01   -.635E-04 0.543E-03 -.565E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.187E-03 0.298E-05 0.275E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.279E-04 0.442E-04 0.704E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.158E-03 -.154E-04 0.997E-05
   -.515E+02 0.441E+00 0.463E+02   0.565E+02 0.177E-01 -.492E+02   -.504E+01 -.476E+00 0.293E+01   -.125E-01 0.484E-02 -.105E-02
   0.511E+02 -.347E+00 0.463E+02   -.560E+02 -.114E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.309E-05 -.224E-05 0.325E-03
   -.511E+02 -.347E+00 0.463E+02   0.560E+02 -.114E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   0.103E-02 0.878E-04 -.173E-03
   0.511E+02 0.347E+00 0.463E+02   -.561E+02 0.113E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.115E-03 0.982E-04 -.153E-03
   0.140E+03 0.202E+02 0.398E+01   -.168E+03 -.251E+02 -.195E+02   0.275E+02 0.496E+01 0.156E+02   0.220E-02 0.162E-02 -.293E-02
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.657E-03 0.230E-05 0.388E-04
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.420E-03 0.452E-03 0.173E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.544E-03 0.378E-04 0.439E-05
   -.310E+02 0.555E+01 -.111E+01   0.303E+02 -.569E+01 0.996E+00   0.643E+00 0.145E+00 0.115E+00   0.303E-02 -.381E-03 -.759E-03
   0.310E+02 -.555E+01 -.110E+01   -.304E+02 0.570E+01 0.981E+00   -.643E+00 -.146E+00 0.116E+00   0.102E-03 -.438E-03 0.123E-02
   -.310E+02 -.555E+01 -.111E+01   0.304E+02 0.570E+01 0.985E+00   0.642E+00 -.146E+00 0.117E+00   -.262E-02 -.558E-03 -.282E-03
   0.310E+02 0.555E+01 -.111E+01   -.303E+02 -.569E+01 0.997E+00   -.641E+00 0.145E+00 0.114E+00   -.132E-03 0.196E-03 -.101E-03
 -----------------------------------------------------------------------------------------------
   0.867E-01 0.443E-01 -.869E+02   -.533E-13 -.270E-12 0.355E-14   -.776E-01 -.473E-01 0.868E+02   -.888E-02 0.263E-02 -.398E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008382     -0.000346      0.001534
      5.85174      4.41008      7.77832         0.008375     -0.000677      0.003032
      7.23227      0.58482      2.05292        -0.008273     -0.000545      0.002641
      1.49040      7.06570      7.77832         0.008304      0.000856      0.002270
      1.17849      1.78907      2.03720        -0.002795      0.006276      0.002435
      7.54419      5.86146      7.76259         0.002018     -0.006358      0.002767
      5.53982      2.03619      2.03720        -0.001812     -0.006528      0.003019
      3.18285      5.61433      7.76259         0.002122      0.006418      0.001847
      3.88750      5.58035      0.47905        -0.001167      0.001325     -0.002074
      4.83517      2.07017      6.20445         0.001209     -0.001272     -0.001024
      8.24884      5.89543      0.47905        -0.001246     -0.001272     -0.000589
      0.47384      1.75509      6.20445         0.002510      0.001266     -0.001888
      2.19921      7.04183      0.44383         0.002782      0.000207     -0.001479
      6.52346      0.60869      6.16923        -0.002987      0.000199     -0.000771
      6.56055      4.43396      0.44383         0.003172      0.000624     -0.000205
      2.16213      3.21657      6.16923        -0.003738     -0.000385     -0.002826
      4.95944      4.93485      3.06032         0.002163     -0.004383     -0.005622
      3.76324      2.71567      8.78572        -0.002041      0.004464     -0.006504
      0.59810      6.54093      3.06032        -0.004267      0.002956     -0.005232
      8.12457      1.10959      8.78572        -0.001946     -0.004443     -0.006099
      4.40000      4.87738      5.22096         0.000024     -0.006319      0.002237
      4.32268      2.77314     10.94636         0.000088      0.006261      0.002357
      0.03866      6.59841      5.22096        -0.000876      0.006262      0.001941
      8.68401      1.05212     10.94636         0.000126     -0.006264      0.001726
      2.37244      2.12406      1.73943         0.015682     -0.015643     -0.014196
      6.35023      5.52646      7.46483        -0.014607      0.016187     -0.013799
      6.73378      1.70120      1.73943         0.014339      0.016392     -0.013717
      1.98889      5.94933      7.46483        -0.014565     -0.016377     -0.014153
      2.81168      6.04831      0.95156        -0.005982     -0.007938      0.014576
      5.91099      1.60222      6.67695         0.005434      0.007559      0.013044
      7.17302      5.42748      0.95156        -0.005594      0.006817      0.012579
      1.54966      2.22304      6.67695         0.005016     -0.007888      0.013476
      4.70718      4.30298      4.13649        -0.001009      0.014578      0.005274
      4.01549      3.34754      9.86189         0.000860     -0.014487      0.005417
      0.34584      7.17281      4.13649        -0.000032     -0.013519      0.005663
      8.37683      0.47772      9.86189         0.000785      0.014512      0.005202
      2.98832      1.39735      1.17067        -0.001064      0.002089      0.001011
      5.73435      6.25318      6.89606         0.000981     -0.002188      0.001062
      7.34966      2.42791      1.17067        -0.000962     -0.002205      0.001030
      1.37301      5.22261      6.89606         0.001004      0.002223      0.001031
      2.37727      5.57205      1.85315         0.000005      0.001014     -0.000168
      6.34540      2.07847      7.57855        -0.000307     -0.001137     -0.000544
      6.73861      5.90374      1.85315         0.000153     -0.001058     -0.000432
      1.98406      1.74679      7.57855        -0.000317      0.001269     -0.000529
      4.76269      3.19589      4.11436        -0.000193      0.000985     -0.001248
      3.95998      4.45464      9.83976         0.000189     -0.000956     -0.001226
      0.40136      0.62937      4.11436         0.000646     -0.001220     -0.001118
      8.32132      7.02115      9.83976         0.000182      0.000952     -0.001269
      0.70859      4.85159      3.46300         0.051280      0.017501     -0.008868
      8.00658      2.79893      9.18840         0.000735     -0.002421      0.001374
      5.07743      6.62420      3.46300        -0.000852     -0.002449      0.001375
      3.64524      1.02633      9.18840         0.000748      0.002409      0.001402
      0.74117      3.15247      3.13074        -0.003176      0.008252      0.006328
      7.98150      4.49805      8.85614         0.002814     -0.007556      0.007825
      5.10251      0.67279      3.13074        -0.002845     -0.007578      0.007871
      3.62016      6.97773      8.85614         0.002811      0.007573      0.007827
      1.38574      3.72703      4.60455         0.001265      0.018129     -0.010532
      7.33694      3.92350     10.32994         0.002747     -0.002713     -0.007041
      5.74708      0.09823      4.60455        -0.002740     -0.002645     -0.006955
      2.97560      7.55229     10.32994         0.002665      0.002662     -0.006849
      7.95018      4.68042      4.99747         0.004602     -0.004401     -0.000864
      0.77249      2.97011     10.72287        -0.003616      0.003852     -0.001575
      3.58884      6.79537      4.99747         0.003486      0.003763     -0.001710
      5.13383      0.85515     10.72287        -0.003626     -0.003847     -0.001612
      8.13240      3.03149      5.17369        -0.005504      0.006791     -0.002804
      0.59027      4.61903     10.89909         0.000723     -0.006815     -0.003899
      3.77106      0.79377      5.17369        -0.000573     -0.006813     -0.003878
      4.95161      6.85675     10.89909         0.000564      0.006750     -0.003846
      0.63090      3.88174      3.88237        -0.027396     -0.011888     -0.000350
      8.09177      3.76879      9.60776        -0.009265      0.005343     -0.001357
      4.99224      7.59405      3.88237         0.009217      0.005397     -0.001524
      3.73043      0.05648      9.60776        -0.009288     -0.005313     -0.001232
      8.04581      3.79255      4.47702        -0.019262     -0.027133      0.016743
      0.67686      3.85797     10.20242         0.010503      0.004168      0.003613
      3.68447      0.03271      4.47702        -0.010514      0.004245      0.003771
      5.03820      7.61781     10.20242         0.010635     -0.004106      0.003145
      4.72373      3.82033      1.26521         0.000221      0.000721     -0.001678
      3.99894      3.83020      6.99060        -0.000366     -0.000516     -0.001647
      0.36239      0.00493      1.26521         0.000785     -0.000333     -0.002074
      8.36028      7.64559      6.99060        -0.000784      0.000690     -0.001438
 -----------------------------------------------------------------------------------
    total drift:                                0.000213     -0.000377     -0.157487


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62173254 eV

  energy  without entropy=     -482.63897183  energy(sigma->0) =     -482.62747897

 d Force = 0.9546660E-05[-0.769E-03, 0.788E-03]  d Energy = 0.1096909E-04-0.142E-05
 d Force =-0.1836977E+00[-0.177E+00,-0.190E+00]  d Ewald  =-0.1837133E+00 0.157E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  43/ 66
  Displacement:        2/  2
  Total:              86/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.91: real time    0.91
     LOOP+:  cpu time   34.33: real time   35.53


----------------------------------------- Iteration   88(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.20: real time    5.20
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.28: real time    5.29

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) : 0.4458209E-03  (-0.3165793E-02)
 number of electron     312.0020641 magnetization 
 augmentation part       51.5857624 magnetization 

 Broyden mixing:
  rms(total) = 0.69374E-02    rms(broyden)= 0.69315E-02
  rms(prec ) = 0.77885E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.35483631
  -Hartree energ DENC   =    -10132.47566040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32728007
  PAW double counting   =     28142.13724276   -28903.27773660
  entropy T*S    EENTRO =         0.01727491
  eigenvalues    EBANDS =     -2544.38404906
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62128615 eV

  energy without entropy =     -482.63856106  energy(sigma->0) =     -482.62704445


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   88(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.42: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.51

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) : 0.8033370E-05  (-0.4213948E-04)
 number of electron     312.0020641 magnetization 
 augmentation part       51.5860995 magnetization 

 Broyden mixing:
  rms(total) = 0.38731E-02    rms(broyden)= 0.38713E-02
  rms(prec ) = 0.43447E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6126
  1.6126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.35483631
  -Hartree energ DENC   =    -10132.38463669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32230542
  PAW double counting   =     28141.06715594   -28902.20545693
  entropy T*S    EENTRO =         0.01727462
  eigenvalues    EBANDS =     -2544.47228263
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62127811 eV

  energy without entropy =     -482.63855273  energy(sigma->0) =     -482.62703632


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   88(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.76: real time    5.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.84: real time    5.85

 eigenvalue-minimisations  :  4824
 total energy-change (2. order) : 0.8432224E-05  (-0.6660061E-05)
 number of electron     312.0020641 magnetization 
 augmentation part       51.5861832 magnetization 

 Broyden mixing:
  rms(total) = 0.13835E-02    rms(broyden)= 0.13828E-02
  rms(prec ) = 0.16040E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4789
  0.9452  2.0126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.35483631
  -Hartree energ DENC   =    -10132.33410249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32005923
  PAW double counting   =     28140.24408544   -28901.38034813
  entropy T*S    EENTRO =         0.01728345
  eigenvalues    EBANDS =     -2544.52260933
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62126968 eV

  energy without entropy =     -482.63855313  energy(sigma->0) =     -482.62703083


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   88(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.63: real time    5.63
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.67: real time    5.68

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) : 0.6486675E-06  (-0.9925186E-06)
 number of electron     312.0020641 magnetization 
 augmentation part       51.5861832 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.35483631
  -Hartree energ DENC   =    -10132.32966022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32005750
  PAW double counting   =     28139.97242433   -28901.10966962
  entropy T*S    EENTRO =         0.01728842
  eigenvalues    EBANDS =     -2544.52607160
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62126903 eV

  energy without entropy =     -482.63855745  energy(sigma->0) =     -482.62703184


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8675
   2-  1s   -505.8695
   3-  1s   -505.8700
   4-  1s   -505.8698
   5-  1s   -506.0260
   6-  1s   -506.0275
   7-  1s   -506.0269
   8-  1s   -506.0271
   9-  1s   -506.0322
  10-  1s   -506.0320
  11-  1s   -506.0330
  12-  1s   -506.0311
  13-  1s   -506.1477
  14-  1s   -506.1473
  15-  1s   -506.1472
  16-  1s   -506.1451
  17-  1s   -505.9733
  18-  1s   -505.9737
  19-  1s   -505.9897
  20-  1s   -505.9742
  21-  1s   -505.9156
  22-  1s   -505.9160
  23-  1s   -505.9231
  24-  1s   -505.9167
  25-  1s   -267.2562
  26-  1s   -267.2574
  27-  1s   -267.2576
  28-  1s   -267.2575
  29-  1s   -267.3747
  30-  1s   -267.3741
  31-  1s   -267.3747
  32-  1s   -267.3730
  33-  1s   -267.2745
  34-  1s   -267.2749
  35-  1s   -267.2841
  36-  1s   -267.2753
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3094
  70-  1s   -378.3144
  71-  1s   -378.3147
  72-  1s   -378.3144
  73-  1s   -376.6062
  74-  1s   -376.6139
  75-  1s   -376.6146
  76-  1s   -376.6140
  77-  1s  -9518.5428  2s  -1151.9869  2p   -997.6371  3s   -123.5713  3p    -77.7687
     
  78-  1s  -9518.5433  2s  -1151.9874  2p   -997.6376  3s   -123.5716  3p    -77.7690
     
  79-  1s  -9518.5458  2s  -1151.9898  2p   -997.6401  3s   -123.5741  3p    -77.7715
     
  80-  1s  -9518.5447  2s  -1151.9888  2p   -997.6390  3s   -123.5730  3p    -77.7703
     

 E-fermi :  -0.6835     XC(G=0):  -8.6686     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0699      2.00000
      2     -22.0261      2.00000
      3     -21.9418      2.00000
      4     -21.9398      2.00000
      5     -21.8689      2.00000
      6     -21.8679      2.00000
      7     -21.8379      2.00000
      8     -21.8253      2.00000
      9     -21.8099      2.00000
     10     -21.7900      2.00000
     11     -21.7842      2.00000
     12     -21.7687      2.00000
     13     -20.0401      2.00000
     14     -20.0337      2.00000
     15     -20.0314      2.00000
     16     -20.0136      2.00000
     17     -19.8459      2.00000
     18     -19.7952      2.00000
     19     -19.6586      2.00000
     20     -19.6541      2.00000
     21     -19.5997      2.00000
     22     -19.5814      2.00000
     23     -19.5588      2.00000
     24     -19.5446      2.00000
     25     -19.5198      2.00000
     26     -19.4699      2.00000
     27     -19.4673      2.00000
     28     -19.4649      2.00000
     29     -14.4689      2.00000
     30     -14.4660      2.00000
     31     -14.4612      2.00000
     32     -14.4428      2.00000
     33      -9.9368      2.00000
     34      -9.8826      2.00000
     35      -9.8630      2.00000
     36      -9.8048      2.00000
     37      -9.7413      2.00000
     38      -9.6716      2.00000
     39      -9.5968      2.00000
     40      -9.5919      2.00000
     41      -9.2700      2.00000
     42      -9.1524      2.00000
     43      -9.1307      2.00000
     44      -9.0397      2.00000
     45      -8.5977      2.00000
     46      -8.5945      2.00000
     47      -8.5858      2.00000
     48      -8.5642      2.00000
     49      -8.5226      2.00000
     50      -8.5198      2.00000
     51      -8.2599      2.00000
     52      -8.2435      2.00000
     53      -8.2301      2.00000
     54      -8.2207      2.00000
     55      -7.8158      2.00000
     56      -7.6447      2.00000
     57      -7.6282      2.00000
     58      -7.6091      2.00000
     59      -7.5391      2.00000
     60      -7.4421      2.00000
     61      -7.4292      2.00000
     62      -7.4188      2.00000
     63      -7.3531      2.00000
     64      -7.3364      2.00000
     65      -7.1505      2.00000
     66      -7.1350      2.00000
     67      -7.1253      2.00000
     68      -7.0457      2.00000
     69      -6.8056      2.00000
     70      -6.7699      2.00000
     71      -6.7393      2.00000
     72      -6.7304      2.00000
     73      -6.6526      2.00000
     74      -6.5510      2.00000
     75      -6.4873      2.00000
     76      -6.3985      2.00000
     77      -6.2665      2.00000
     78      -6.2069      2.00000
     79      -6.1105      2.00000
     80      -6.0832      2.00000
     81      -6.0543      2.00000
     82      -5.9082      2.00000
     83      -5.7585      2.00000
     84      -5.7152      2.00000
     85      -5.6805      2.00000
     86      -5.5974      2.00000
     87      -5.5754      2.00000
     88      -5.5553      2.00000
     89      -5.4957      2.00000
     90      -5.4481      2.00000
     91      -5.4182      2.00000
     92      -5.4029      2.00000
     93      -5.3015      2.00000
     94      -5.2316      2.00000
     95      -5.1430      2.00000
     96      -5.0642      2.00000
     97      -4.9872      2.00000
     98      -4.9594      2.00000
     99      -4.8244      2.00000
    100      -4.7706      2.00000
    101      -4.7555      2.00000
    102      -4.6340      2.00000
    103      -4.5861      2.00000
    104      -4.5695      2.00000
    105      -4.5190      2.00000
    106      -4.4828      2.00000
    107      -4.4401      2.00000
    108      -4.4200      2.00000
    109      -4.2614      2.00000
    110      -4.2437      2.00000
    111      -4.2040      2.00000
    112      -4.1351      2.00000
    113      -4.0991      2.00000
    114      -3.8968      2.00000
    115      -3.7732      2.00000
    116      -3.7678      2.00000
    117      -3.7474      2.00000
    118      -3.3509      2.00000
    119      -2.9826      2.00000
    120      -2.8446      2.00000
    121      -2.8111      2.00000
    122      -2.7225      2.00000
    123      -2.6727      2.00000
    124      -2.6625      2.00000
    125      -2.5901      2.00000
    126      -2.5057      2.00000
    127      -2.4769      2.00000
    128      -2.4442      2.00000
    129      -2.3622      2.00000
    130      -2.3145      2.00000
    131      -2.2930      2.00000
    132      -2.2901      2.00000
    133      -2.2028      2.00000
    134      -2.1693      2.00000
    135      -2.1079      2.00000
    136      -2.0879      2.00000
    137      -2.0770      2.00000
    138      -2.0570      2.00000
    139      -1.8720      2.00000
    140      -1.8658      2.00000
    141      -1.8273      2.00000
    142      -1.6533      2.00000
    143      -1.6416      2.00000
    144      -1.6315      2.00000
    145      -1.3526      2.00000
    146      -1.3073      2.00000
    147      -1.3055      2.00000
    148      -1.2430      2.00000
    149      -1.2411      2.00000
    150      -1.2132      2.00000
    151      -1.1647      2.00000
    152      -1.0568      2.00000
    153      -1.0262      2.00001
    154      -0.8170      2.06770
    155      -0.7470      1.87010
    156      -0.6970      1.22730
    157       3.5925      0.00000
    158       3.6312      0.00000
    159       3.6907      0.00000
    160       3.7627      0.00000
    161       3.7822      0.00000
    162       3.8879      0.00000
    163       4.0244      0.00000
    164       4.0733      0.00000
    165       4.1116      0.00000
    166       4.1249      0.00000
    167       4.2113      0.00000
    168       4.3911      0.00000
    169       4.6188      0.00000
    170       5.1038      0.00000
    171       5.7020      0.00000
    172       5.8619      0.00000
    173       6.0735      0.00000
    174       6.1389      0.00000
    175       6.3196      0.00000
    176       6.3987      0.00000
    177       6.5801      0.00000
    178       6.5966      0.00000
    179       6.7146      0.00000
    180       6.7670      0.00000
    181       6.8686      0.00000
    182       7.1127      0.00000
    183       7.1318      0.00000
    184       7.4117      0.00000
    185       7.4695      0.00000
    186       7.6088      0.00000
    187       7.7295      0.00000
    188       7.7432      0.00000
    189       7.8671      0.00000
    190       7.9204      0.00000
    191       8.0123      0.00000
    192       8.2306      0.00000
    193       8.2322      0.00000
    194       8.2654      0.00000
    195       8.3173      0.00000
    196       8.4376      0.00000
    197       8.5600      0.00000
    198       8.7086      0.00000
    199       8.7354      0.00000
    200       8.7648      0.00000
    201       8.9235      0.00000
    202       9.0860      0.00000
    203       9.2602      0.00000
    204       9.2753      0.00000
    205       9.2791      0.00000
    206       9.3774      0.00000
    207       9.4414      0.00000
    208       9.5933      0.00000
    209       9.7429      0.00000
    210       9.7464      0.00000
    211       9.7596      0.00000
    212       9.9053      0.00000
    213       9.9953      0.00000
    214      10.1731      0.00000
    215      10.1760      0.00000
    216      10.1925      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0437      2.00000
      2     -22.0049      2.00000
      3     -21.9832      2.00000
      4     -21.9604      2.00000
      5     -21.8570      2.00000
      6     -21.8542      2.00000
      7     -21.8376      2.00000
      8     -21.8311      2.00000
      9     -21.8086      2.00000
     10     -21.8001      2.00000
     11     -21.7822      2.00000
     12     -21.7727      2.00000
     13     -20.0376      2.00000
     14     -20.0339      2.00000
     15     -20.0326      2.00000
     16     -20.0138      2.00000
     17     -19.8040      2.00000
     18     -19.7603      2.00000
     19     -19.7133      2.00000
     20     -19.6909      2.00000
     21     -19.5789      2.00000
     22     -19.5617      2.00000
     23     -19.5517      2.00000
     24     -19.5435      2.00000
     25     -19.5165      2.00000
     26     -19.4890      2.00000
     27     -19.4745      2.00000
     28     -19.4723      2.00000
     29     -14.4669      2.00000
     30     -14.4653      2.00000
     31     -14.4630      2.00000
     32     -14.4431      2.00000
     33      -9.9206      2.00000
     34      -9.8904      2.00000
     35      -9.8379      2.00000
     36      -9.8090      2.00000
     37      -9.7192      2.00000
     38      -9.6570      2.00000
     39      -9.6425      2.00000
     40      -9.6185      2.00000
     41      -9.2392      2.00000
     42      -9.1814      2.00000
     43      -9.0579      2.00000
     44      -9.0251      2.00000
     45      -8.6106      2.00000
     46      -8.5998      2.00000
     47      -8.5847      2.00000
     48      -8.5709      2.00000
     49      -8.4767      2.00000
     50      -8.4156      2.00000
     51      -8.2977      2.00000
     52      -8.2573      2.00000
     53      -8.2419      2.00000
     54      -8.1880      2.00000
     55      -8.1101      2.00000
     56      -7.9649      2.00000
     57      -7.5912      2.00000
     58      -7.5272      2.00000
     59      -7.4523      2.00000
     60      -7.4186      2.00000
     61      -7.4176      2.00000
     62      -7.3917      2.00000
     63      -7.3869      2.00000
     64      -7.3554      2.00000
     65      -7.1396      2.00000
     66      -7.1269      2.00000
     67      -7.0782      2.00000
     68      -7.0531      2.00000
     69      -6.7846      2.00000
     70      -6.7306      2.00000
     71      -6.6842      2.00000
     72      -6.6358      2.00000
     73      -6.5901      2.00000
     74      -6.5643      2.00000
     75      -6.4228      2.00000
     76      -6.3961      2.00000
     77      -6.3065      2.00000
     78      -6.2474      2.00000
     79      -6.2129      2.00000
     80      -6.1395      2.00000
     81      -5.9833      2.00000
     82      -5.8493      2.00000
     83      -5.8431      2.00000
     84      -5.7266      2.00000
     85      -5.6895      2.00000
     86      -5.6156      2.00000
     87      -5.5817      2.00000
     88      -5.5561      2.00000
     89      -5.5087      2.00000
     90      -5.4914      2.00000
     91      -5.4285      2.00000
     92      -5.4177      2.00000
     93      -5.1943      2.00000
     94      -5.1596      2.00000
     95      -5.1478      2.00000
     96      -5.0735      2.00000
     97      -4.8658      2.00000
     98      -4.8116      2.00000
     99      -4.7857      2.00000
    100      -4.6907      2.00000
    101      -4.6801      2.00000
    102      -4.6272      2.00000
    103      -4.6246      2.00000
    104      -4.5693      2.00000
    105      -4.5658      2.00000
    106      -4.5123      2.00000
    107      -4.4957      2.00000
    108      -4.4384      2.00000
    109      -4.2515      2.00000
    110      -4.2293      2.00000
    111      -4.1599      2.00000
    112      -4.1437      2.00000
    113      -4.1033      2.00000
    114      -4.0451      2.00000
    115      -4.0240      2.00000
    116      -3.9791      2.00000
    117      -3.6313      2.00000
    118      -3.2897      2.00000
    119      -3.2723      2.00000
    120      -3.1076      2.00000
    121      -2.6453      2.00000
    122      -2.6425      2.00000
    123      -2.5929      2.00000
    124      -2.5403      2.00000
    125      -2.4783      2.00000
    126      -2.4325      2.00000
    127      -2.4001      2.00000
    128      -2.3960      2.00000
    129      -2.3101      2.00000
    130      -2.2710      2.00000
    131      -2.2425      2.00000
    132      -2.2013      2.00000
    133      -2.1946      2.00000
    134      -2.1645      2.00000
    135      -2.1446      2.00000
    136      -2.1201      2.00000
    137      -2.0775      2.00000
    138      -2.0144      2.00000
    139      -1.9766      2.00000
    140      -1.8614      2.00000
    141      -1.8558      2.00000
    142      -1.7262      2.00000
    143      -1.6664      2.00000
    144      -1.6598      2.00000
    145      -1.3642      2.00000
    146      -1.2943      2.00000
    147      -1.2853      2.00000
    148      -1.2711      2.00000
    149      -1.1887      2.00000
    150      -1.1789      2.00000
    151      -1.0909      2.00000
    152      -1.0409      2.00001
    153      -0.9918      2.00012
    154      -0.9055      2.00737
    155      -0.8514      2.03897
    156      -0.8215      2.06497
    157       3.6022      0.00000
    158       3.6727      0.00000
    159       3.7484      0.00000
    160       3.8150      0.00000
    161       3.8478      0.00000
    162       3.8707      0.00000
    163       3.9509      0.00000
    164       3.9860      0.00000
    165       4.0906      0.00000
    166       4.1521      0.00000
    167       4.2186      0.00000
    168       4.3327      0.00000
    169       4.8229      0.00000
    170       5.2867      0.00000
    171       5.2945      0.00000
    172       5.6498      0.00000
    173       6.0296      0.00000
    174       6.0925      0.00000
    175       6.2630      0.00000
    176       6.3024      0.00000
    177       6.5865      0.00000
    178       6.6034      0.00000
    179       6.7459      0.00000
    180       6.8539      0.00000
    181       6.9325      0.00000
    182       7.0518      0.00000
    183       7.1397      0.00000
    184       7.2963      0.00000
    185       7.4433      0.00000
    186       7.5840      0.00000
    187       7.6255      0.00000
    188       7.8721      0.00000
    189       7.9655      0.00000
    190       7.9949      0.00000
    191       8.1622      0.00000
    192       8.1983      0.00000
    193       8.3450      0.00000
    194       8.4205      0.00000
    195       8.4645      0.00000
    196       8.5287      0.00000
    197       8.6294      0.00000
    198       8.7024      0.00000
    199       8.7911      0.00000
    200       8.9031      0.00000
    201       9.0022      0.00000
    202       9.1241      0.00000
    203       9.1601      0.00000
    204       9.2229      0.00000
    205       9.2460      0.00000
    206       9.2966      0.00000
    207       9.3233      0.00000
    208       9.5373      0.00000
    209       9.6525      0.00000
    210       9.7181      0.00000
    211       9.9569      0.00000
    212      10.0206      0.00000
    213      10.0675      0.00000
    214      10.0995      0.00000
    215      10.1433      0.00000
    216      10.1591      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0392      2.00000
      2     -22.0120      2.00000
      3     -21.9328      2.00000
      4     -21.9310      2.00000
      5     -21.9005      2.00000
      6     -21.8946      2.00000
      7     -21.8339      2.00000
      8     -21.8244      2.00000
      9     -21.8072      2.00000
     10     -21.8001      2.00000
     11     -21.7891      2.00000
     12     -21.7750      2.00000
     13     -20.0358      2.00000
     14     -20.0325      2.00000
     15     -20.0318      2.00000
     16     -20.0125      2.00000
     17     -19.8134      2.00000
     18     -19.7785      2.00000
     19     -19.6556      2.00000
     20     -19.6466      2.00000
     21     -19.6375      2.00000
     22     -19.6336      2.00000
     23     -19.5377      2.00000
     24     -19.5328      2.00000
     25     -19.4988      2.00000
     26     -19.4788      2.00000
     27     -19.4735      2.00000
     28     -19.4718      2.00000
     29     -14.4668      2.00000
     30     -14.4653      2.00000
     31     -14.4629      2.00000
     32     -14.4431      2.00000
     33      -9.8445      2.00000
     34      -9.7943      2.00000
     35      -9.7736      2.00000
     36      -9.7065      2.00000
     37      -9.6742      2.00000
     38      -9.6371      2.00000
     39      -9.5732      2.00000
     40      -9.5268      2.00000
     41      -9.4221      2.00000
     42      -9.2922      2.00000
     43      -9.2447      2.00000
     44      -9.2038      2.00000
     45      -8.7055      2.00000
     46      -8.6928      2.00000
     47      -8.5769      2.00000
     48      -8.5684      2.00000
     49      -8.4435      2.00000
     50      -8.4282      2.00000
     51      -8.2614      2.00000
     52      -8.2561      2.00000
     53      -8.2106      2.00000
     54      -8.1817      2.00000
     55      -8.0526      2.00000
     56      -7.9378      2.00000
     57      -7.5541      2.00000
     58      -7.5179      2.00000
     59      -7.4884      2.00000
     60      -7.4613      2.00000
     61      -7.4234      2.00000
     62      -7.3804      2.00000
     63      -7.3595      2.00000
     64      -7.3429      2.00000
     65      -7.1014      2.00000
     66      -7.0958      2.00000
     67      -7.0670      2.00000
     68      -7.0349      2.00000
     69      -6.7322      2.00000
     70      -6.6757      2.00000
     71      -6.6711      2.00000
     72      -6.6228      2.00000
     73      -6.5954      2.00000
     74      -6.5841      2.00000
     75      -6.4900      2.00000
     76      -6.4874      2.00000
     77      -6.3055      2.00000
     78      -6.3005      2.00000
     79      -6.2253      2.00000
     80      -6.2188      2.00000
     81      -6.0024      2.00000
     82      -5.9207      2.00000
     83      -5.7782      2.00000
     84      -5.7510      2.00000
     85      -5.6544      2.00000
     86      -5.5925      2.00000
     87      -5.5795      2.00000
     88      -5.5471      2.00000
     89      -5.5110      2.00000
     90      -5.4607      2.00000
     91      -5.4121      2.00000
     92      -5.3733      2.00000
     93      -5.2114      2.00000
     94      -5.1938      2.00000
     95      -5.0993      2.00000
     96      -5.0961      2.00000
     97      -4.8525      2.00000
     98      -4.8306      2.00000
     99      -4.7714      2.00000
    100      -4.7242      2.00000
    101      -4.6767      2.00000
    102      -4.6637      2.00000
    103      -4.6129      2.00000
    104      -4.5622      2.00000
    105      -4.5487      2.00000
    106      -4.5131      2.00000
    107      -4.4860      2.00000
    108      -4.4499      2.00000
    109      -4.2625      2.00000
    110      -4.2414      2.00000
    111      -4.2065      2.00000
    112      -4.2032      2.00000
    113      -4.1603      2.00000
    114      -4.0608      2.00000
    115      -4.0588      2.00000
    116      -4.0030      2.00000
    117      -3.4912      2.00000
    118      -3.2133      2.00000
    119      -3.0638      2.00000
    120      -2.9922      2.00000
    121      -2.6192      2.00000
    122      -2.6135      2.00000
    123      -2.5440      2.00000
    124      -2.5342      2.00000
    125      -2.4471      2.00000
    126      -2.4232      2.00000
    127      -2.4098      2.00000
    128      -2.3033      2.00000
    129      -2.3026      2.00000
    130      -2.2642      2.00000
    131      -2.2500      2.00000
    132      -2.1940      2.00000
    133      -2.1840      2.00000
    134      -2.1649      2.00000
    135      -2.1176      2.00000
    136      -2.1060      2.00000
    137      -2.0180      2.00000
    138      -2.0177      2.00000
    139      -1.9477      2.00000
    140      -1.9222      2.00000
    141      -1.8355      2.00000
    142      -1.8179      2.00000
    143      -1.7759      2.00000
    144      -1.7229      2.00000
    145      -1.4768      2.00000
    146      -1.4481      2.00000
    147      -1.2749      2.00000
    148      -1.2676      2.00000
    149      -1.1790      2.00000
    150      -1.1443      2.00000
    151      -1.0641      2.00000
    152      -1.0283      2.00001
    153      -1.0069      2.00005
    154      -0.8858      2.01480
    155      -0.8634      2.02893
    156      -0.8227      2.06411
    157       3.5483      0.00000
    158       3.5729      0.00000
    159       3.7206      0.00000
    160       3.7604      0.00000
    161       3.8017      0.00000
    162       3.8592      0.00000
    163       3.9222      0.00000
    164       3.9583      0.00000
    165       4.1961      0.00000
    166       4.2069      0.00000
    167       4.2893      0.00000
    168       4.3666      0.00000
    169       4.9102      0.00000
    170       5.3493      0.00000
    171       5.5835      0.00000
    172       5.7688      0.00000
    173       6.0284      0.00000
    174       6.1440      0.00000
    175       6.1562      0.00000
    176       6.3178      0.00000
    177       6.3364      0.00000
    178       6.4098      0.00000
    179       6.5730      0.00000
    180       6.7105      0.00000
    181       6.9491      0.00000
    182       6.9762      0.00000
    183       7.1225      0.00000
    184       7.1965      0.00000
    185       7.6620      0.00000
    186       7.6808      0.00000
    187       7.8112      0.00000
    188       7.9212      0.00000
    189       7.9332      0.00000
    190       8.0564      0.00000
    191       8.0923      0.00000
    192       8.1276      0.00000
    193       8.2219      0.00000
    194       8.2405      0.00000
    195       8.3954      0.00000
    196       8.5067      0.00000
    197       8.5407      0.00000
    198       8.6670      0.00000
    199       8.8123      0.00000
    200       8.8974      0.00000
    201       8.9014      0.00000
    202       9.0825      0.00000
    203       9.1807      0.00000
    204       9.2041      0.00000
    205       9.2537      0.00000
    206       9.4715      0.00000
    207       9.5542      0.00000
    208       9.6816      0.00000
    209       9.7506      0.00000
    210       9.8022      0.00000
    211       9.8833      0.00000
    212       9.9205      0.00000
    213       9.9910      0.00000
    214      10.0887      0.00000
    215      10.1220      0.00000
    216      10.2170      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0174      2.00000
      2     -21.9940      2.00000
      3     -21.9661      2.00000
      4     -21.9525      2.00000
      5     -21.8791      2.00000
      6     -21.8764      2.00000
      7     -21.8448      2.00000
      8     -21.8357      2.00000
      9     -21.8135      2.00000
     10     -21.8025      2.00000
     11     -21.7866      2.00000
     12     -21.7763      2.00000
     13     -20.0348      2.00000
     14     -20.0329      2.00000
     15     -20.0319      2.00000
     16     -20.0124      2.00000
     17     -19.7785      2.00000
     18     -19.7498      2.00000
     19     -19.7001      2.00000
     20     -19.6829      2.00000
     21     -19.6038      2.00000
     22     -19.6015      2.00000
     23     -19.5505      2.00000
     24     -19.5453      2.00000
     25     -19.5065      2.00000
     26     -19.5018      2.00000
     27     -19.4691      2.00000
     28     -19.4653      2.00000
     29     -14.4658      2.00000
     30     -14.4650      2.00000
     31     -14.4637      2.00000
     32     -14.4431      2.00000
     33      -9.8347      2.00000
     34      -9.8051      2.00000
     35      -9.7558      2.00000
     36      -9.7153      2.00000
     37      -9.6378      2.00000
     38      -9.6257      2.00000
     39      -9.5853      2.00000
     40      -9.5591      2.00000
     41      -9.3846      2.00000
     42      -9.2987      2.00000
     43      -9.2661      2.00000
     44      -9.2201      2.00000
     45      -8.7178      2.00000
     46      -8.7006      2.00000
     47      -8.5840      2.00000
     48      -8.5690      2.00000
     49      -8.4106      2.00000
     50      -8.3594      2.00000
     51      -8.3011      2.00000
     52      -8.2737      2.00000
     53      -8.2079      2.00000
     54      -8.1351      2.00000
     55      -8.1109      2.00000
     56      -7.9855      2.00000
     57      -7.5388      2.00000
     58      -7.5195      2.00000
     59      -7.4922      2.00000
     60      -7.4701      2.00000
     61      -7.3996      2.00000
     62      -7.3760      2.00000
     63      -7.3637      2.00000
     64      -7.3445      2.00000
     65      -7.0977      2.00000
     66      -7.0832      2.00000
     67      -7.0746      2.00000
     68      -7.0440      2.00000
     69      -6.7531      2.00000
     70      -6.6885      2.00000
     71      -6.6777      2.00000
     72      -6.6453      2.00000
     73      -6.5742      2.00000
     74      -6.5562      2.00000
     75      -6.4775      2.00000
     76      -6.4302      2.00000
     77      -6.3219      2.00000
     78      -6.3099      2.00000
     79      -6.2457      2.00000
     80      -6.2024      2.00000
     81      -5.9890      2.00000
     82      -5.9267      2.00000
     83      -5.8112      2.00000
     84      -5.7783      2.00000
     85      -5.6412      2.00000
     86      -5.6085      2.00000
     87      -5.5740      2.00000
     88      -5.5399      2.00000
     89      -5.5033      2.00000
     90      -5.4846      2.00000
     91      -5.4167      2.00000
     92      -5.3664      2.00000
     93      -5.2226      2.00000
     94      -5.1613      2.00000
     95      -5.1177      2.00000
     96      -5.1041      2.00000
     97      -4.8887      2.00000
     98      -4.8303      2.00000
     99      -4.7771      2.00000
    100      -4.7388      2.00000
    101      -4.6973      2.00000
    102      -4.6700      2.00000
    103      -4.6255      2.00000
    104      -4.6138      2.00000
    105      -4.5843      2.00000
    106      -4.5146      2.00000
    107      -4.4634      2.00000
    108      -4.4269      2.00000
    109      -4.2668      2.00000
    110      -4.2492      2.00000
    111      -4.2416      2.00000
    112      -4.2169      2.00000
    113      -4.1152      2.00000
    114      -4.0406      2.00000
    115      -4.0115      2.00000
    116      -3.8827      2.00000
    117      -3.3349      2.00000
    118      -3.1315      2.00000
    119      -2.9356      2.00000
    120      -2.8815      2.00000
    121      -2.8049      2.00000
    122      -2.7644      2.00000
    123      -2.6228      2.00000
    124      -2.5359      2.00000
    125      -2.4793      2.00000
    126      -2.4235      2.00000
    127      -2.3663      2.00000
    128      -2.3342      2.00000
    129      -2.2979      2.00000
    130      -2.2736      2.00000
    131      -2.2440      2.00000
    132      -2.2128      2.00000
    133      -2.1748      2.00000
    134      -2.1139      2.00000
    135      -2.0787      2.00000
    136      -2.0492      2.00000
    137      -2.0142      2.00000
    138      -1.9916      2.00000
    139      -1.9619      2.00000
    140      -1.9287      2.00000
    141      -1.8619      2.00000
    142      -1.8010      2.00000
    143      -1.7566      2.00000
    144      -1.7396      2.00000
    145      -1.4832      2.00000
    146      -1.4482      2.00000
    147      -1.3483      2.00000
    148      -1.2880      2.00000
    149      -1.2333      2.00000
    150      -1.1692      2.00000
    151      -1.1340      2.00000
    152      -1.1056      2.00000
    153      -0.9537      2.00090
    154      -0.8920      2.01201
    155      -0.8300      2.05830
    156      -0.7756      2.02992
    157       3.5955      0.00000
    158       3.6401      0.00000
    159       3.7015      0.00000
    160       3.7617      0.00000
    161       3.8258      0.00000
    162       3.8752      0.00000
    163       3.9040      0.00000
    164       3.9465      0.00000
    165       4.1298      0.00000
    166       4.2146      0.00000
    167       4.2621      0.00000
    168       4.3298      0.00000
    169       5.0677      0.00000
    170       5.4351      0.00000
    171       5.5035      0.00000
    172       5.7123      0.00000
    173       5.8470      0.00000
    174       5.9909      0.00000
    175       6.0472      0.00000
    176       6.1652      0.00000
    177       6.3454      0.00000
    178       6.3965      0.00000
    179       6.4608      0.00000
    180       6.6044      0.00000
    181       7.0563      0.00000
    182       7.1059      0.00000
    183       7.2672      0.00000
    184       7.3403      0.00000
    185       7.6651      0.00000
    186       7.7630      0.00000
    187       7.8529      0.00000
    188       7.9515      0.00000
    189       8.0363      0.00000
    190       8.0703      0.00000
    191       8.1399      0.00000
    192       8.2212      0.00000
    193       8.3418      0.00000
    194       8.3695      0.00000
    195       8.4286      0.00000
    196       8.4780      0.00000
    197       8.6136      0.00000
    198       8.6656      0.00000
    199       8.8274      0.00000
    200       8.9410      0.00000
    201       9.0520      0.00000
    202       9.1135      0.00000
    203       9.1672      0.00000
    204       9.2754      0.00000
    205       9.3043      0.00000
    206       9.4108      0.00000
    207       9.5103      0.00000
    208       9.5725      0.00000
    209       9.6596      0.00000
    210       9.7453      0.00000
    211       9.8136      0.00000
    212       9.9006      0.00000
    213       9.9842      0.00000
    214      10.0335      0.00000
    215      10.1079      0.00000
    216      10.1491      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0437      2.00000
      2     -22.0049      2.00000
      3     -21.9832      2.00000
      4     -21.9605      2.00000
      5     -21.8569      2.00000
      6     -21.8543      2.00000
      7     -21.8379      2.00000
      8     -21.8307      2.00000
      9     -21.8086      2.00000
     10     -21.8001      2.00000
     11     -21.7823      2.00000
     12     -21.7727      2.00000
     13     -20.0378      2.00000
     14     -20.0339      2.00000
     15     -20.0324      2.00000
     16     -20.0138      2.00000
     17     -19.8040      2.00000
     18     -19.7603      2.00000
     19     -19.7133      2.00000
     20     -19.6909      2.00000
     21     -19.5789      2.00000
     22     -19.5616      2.00000
     23     -19.5517      2.00000
     24     -19.5436      2.00000
     25     -19.5165      2.00000
     26     -19.4890      2.00000
     27     -19.4745      2.00000
     28     -19.4722      2.00000
     29     -14.4669      2.00000
     30     -14.4653      2.00000
     31     -14.4629      2.00000
     32     -14.4431      2.00000
     33      -9.9205      2.00000
     34      -9.8908      2.00000
     35      -9.8374      2.00000
     36      -9.8092      2.00000
     37      -9.7190      2.00000
     38      -9.6574      2.00000
     39      -9.6426      2.00000
     40      -9.6182      2.00000
     41      -9.2391      2.00000
     42      -9.1817      2.00000
     43      -9.0577      2.00000
     44      -9.0252      2.00000
     45      -8.6101      2.00000
     46      -8.6001      2.00000
     47      -8.5855      2.00000
     48      -8.5705      2.00000
     49      -8.4753      2.00000
     50      -8.4172      2.00000
     51      -8.2987      2.00000
     52      -8.2565      2.00000
     53      -8.2395      2.00000
     54      -8.1894      2.00000
     55      -8.1110      2.00000
     56      -7.9645      2.00000
     57      -7.5910      2.00000
     58      -7.5275      2.00000
     59      -7.4520      2.00000
     60      -7.4186      2.00000
     61      -7.4181      2.00000
     62      -7.3915      2.00000
     63      -7.3868      2.00000
     64      -7.3552      2.00000
     65      -7.1415      2.00000
     66      -7.1258      2.00000
     67      -7.0761      2.00000
     68      -7.0546      2.00000
     69      -6.7843      2.00000
     70      -6.7310      2.00000
     71      -6.6839      2.00000
     72      -6.6365      2.00000
     73      -6.5893      2.00000
     74      -6.5638      2.00000
     75      -6.4233      2.00000
     76      -6.3964      2.00000
     77      -6.3063      2.00000
     78      -6.2476      2.00000
     79      -6.2131      2.00000
     80      -6.1393      2.00000
     81      -5.9834      2.00000
     82      -5.8489      2.00000
     83      -5.8430      2.00000
     84      -5.7272      2.00000
     85      -5.6893      2.00000
     86      -5.6150      2.00000
     87      -5.5819      2.00000
     88      -5.5565      2.00000
     89      -5.5085      2.00000
     90      -5.4916      2.00000
     91      -5.4291      2.00000
     92      -5.4169      2.00000
     93      -5.1946      2.00000
     94      -5.1598      2.00000
     95      -5.1480      2.00000
     96      -5.0728      2.00000
     97      -4.8656      2.00000
     98      -4.8118      2.00000
     99      -4.7860      2.00000
    100      -4.6907      2.00000
    101      -4.6802      2.00000
    102      -4.6272      2.00000
    103      -4.6244      2.00000
    104      -4.5692      2.00000
    105      -4.5659      2.00000
    106      -4.5124      2.00000
    107      -4.4958      2.00000
    108      -4.4384      2.00000
    109      -4.2514      2.00000
    110      -4.2295      2.00000
    111      -4.1599      2.00000
    112      -4.1438      2.00000
    113      -4.1034      2.00000
    114      -4.0449      2.00000
    115      -4.0242      2.00000
    116      -3.9789      2.00000
    117      -3.6315      2.00000
    118      -3.2894      2.00000
    119      -3.2722      2.00000
    120      -3.1077      2.00000
    121      -2.6453      2.00000
    122      -2.6427      2.00000
    123      -2.5929      2.00000
    124      -2.5402      2.00000
    125      -2.4786      2.00000
    126      -2.4324      2.00000
    127      -2.3996      2.00000
    128      -2.3963      2.00000
    129      -2.3108      2.00000
    130      -2.2704      2.00000
    131      -2.2416      2.00000
    132      -2.2016      2.00000
    133      -2.1943      2.00000
    134      -2.1652      2.00000
    135      -2.1449      2.00000
    136      -2.1203      2.00000
    137      -2.0780      2.00000
    138      -2.0139      2.00000
    139      -1.9765      2.00000
    140      -1.8613      2.00000
    141      -1.8555      2.00000
    142      -1.7261      2.00000
    143      -1.6671      2.00000
    144      -1.6596      2.00000
    145      -1.3641      2.00000
    146      -1.2943      2.00000
    147      -1.2852      2.00000
    148      -1.2705      2.00000
    149      -1.1890      2.00000
    150      -1.1794      2.00000
    151      -1.0911      2.00000
    152      -1.0407      2.00001
    153      -0.9915      2.00012
    154      -0.9055      2.00736
    155      -0.8514      2.03889
    156      -0.8214      2.06498
    157       3.6022      0.00000
    158       3.6727      0.00000
    159       3.7483      0.00000
    160       3.8151      0.00000
    161       3.8477      0.00000
    162       3.8708      0.00000
    163       3.9507      0.00000
    164       3.9862      0.00000
    165       4.0907      0.00000
    166       4.1521      0.00000
    167       4.2185      0.00000
    168       4.3327      0.00000
    169       4.8229      0.00000
    170       5.2868      0.00000
    171       5.2944      0.00000
    172       5.6499      0.00000
    173       6.0302      0.00000
    174       6.0922      0.00000
    175       6.2621      0.00000
    176       6.3019      0.00000
    177       6.5865      0.00000
    178       6.6043      0.00000
    179       6.7464      0.00000
    180       6.8541      0.00000
    181       6.9324      0.00000
    182       7.0513      0.00000
    183       7.1395      0.00000
    184       7.2963      0.00000
    185       7.4430      0.00000
    186       7.5842      0.00000
    187       7.6264      0.00000
    188       7.8728      0.00000
    189       7.9640      0.00000
    190       7.9947      0.00000
    191       8.1634      0.00000
    192       8.1975      0.00000
    193       8.3453      0.00000
    194       8.4211      0.00000
    195       8.4653      0.00000
    196       8.5271      0.00000
    197       8.6288      0.00000
    198       8.7018      0.00000
    199       8.7928      0.00000
    200       8.9021      0.00000
    201       8.9998      0.00000
    202       9.1239      0.00000
    203       9.1617      0.00000
    204       9.2241      0.00000
    205       9.2458      0.00000
    206       9.2981      0.00000
    207       9.3227      0.00000
    208       9.5384      0.00000
    209       9.6501      0.00000
    210       9.7180      0.00000
    211       9.9636      0.00000
    212      10.0217      0.00000
    213      10.0662      0.00000
    214      10.0977      0.00000
    215      10.1421      0.00000
    216      10.1578      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0173      2.00000
      2     -21.9941      2.00000
      3     -21.9661      2.00000
      4     -21.9527      2.00000
      5     -21.8781      2.00000
      6     -21.8770      2.00000
      7     -21.8449      2.00000
      8     -21.8361      2.00000
      9     -21.8133      2.00000
     10     -21.8024      2.00000
     11     -21.7859      2.00000
     12     -21.7770      2.00000
     13     -20.0349      2.00000
     14     -20.0326      2.00000
     15     -20.0319      2.00000
     16     -20.0125      2.00000
     17     -19.7785      2.00000
     18     -19.7499      2.00000
     19     -19.7000      2.00000
     20     -19.6830      2.00000
     21     -19.6037      2.00000
     22     -19.6014      2.00000
     23     -19.5502      2.00000
     24     -19.5452      2.00000
     25     -19.5069      2.00000
     26     -19.5017      2.00000
     27     -19.4703      2.00000
     28     -19.4642      2.00000
     29     -14.4658      2.00000
     30     -14.4650      2.00000
     31     -14.4636      2.00000
     32     -14.4431      2.00000
     33      -9.8344      2.00000
     34      -9.8054      2.00000
     35      -9.7554      2.00000
     36      -9.7160      2.00000
     37      -9.6376      2.00000
     38      -9.6256      2.00000
     39      -9.5849      2.00000
     40      -9.5595      2.00000
     41      -9.3847      2.00000
     42      -9.2986      2.00000
     43      -9.2661      2.00000
     44      -9.2202      2.00000
     45      -8.7127      2.00000
     46      -8.7059      2.00000
     47      -8.5795      2.00000
     48      -8.5741      2.00000
     49      -8.4096      2.00000
     50      -8.3581      2.00000
     51      -8.3020      2.00000
     52      -8.2737      2.00000
     53      -8.2089      2.00000
     54      -8.1347      2.00000
     55      -8.1098      2.00000
     56      -7.9871      2.00000
     57      -7.5376      2.00000
     58      -7.5196      2.00000
     59      -7.4929      2.00000
     60      -7.4695      2.00000
     61      -7.3983      2.00000
     62      -7.3772      2.00000
     63      -7.3634      2.00000
     64      -7.3451      2.00000
     65      -7.0975      2.00000
     66      -7.0907      2.00000
     67      -7.0655      2.00000
     68      -7.0457      2.00000
     69      -6.7524      2.00000
     70      -6.6904      2.00000
     71      -6.6770      2.00000
     72      -6.6449      2.00000
     73      -6.5747      2.00000
     74      -6.5557      2.00000
     75      -6.4772      2.00000
     76      -6.4311      2.00000
     77      -6.3226      2.00000
     78      -6.3099      2.00000
     79      -6.2452      2.00000
     80      -6.2016      2.00000
     81      -5.9888      2.00000
     82      -5.9270      2.00000
     83      -5.8109      2.00000
     84      -5.7784      2.00000
     85      -5.6409      2.00000
     86      -5.6089      2.00000
     87      -5.5738      2.00000
     88      -5.5396      2.00000
     89      -5.5034      2.00000
     90      -5.4850      2.00000
     91      -5.4175      2.00000
     92      -5.3654      2.00000
     93      -5.2218      2.00000
     94      -5.1644      2.00000
     95      -5.1180      2.00000
     96      -5.1027      2.00000
     97      -4.8877      2.00000
     98      -4.8304      2.00000
     99      -4.7767      2.00000
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    110      -4.2488      2.00000
    111      -4.2412      2.00000
    112      -4.2171      2.00000
    113      -4.1154      2.00000
    114      -4.0412      2.00000
    115      -4.0119      2.00000
    116      -3.8825      2.00000
    117      -3.3347      2.00000
    118      -3.1317      2.00000
    119      -2.9357      2.00000
    120      -2.8815      2.00000
    121      -2.8041      2.00000
    122      -2.7639      2.00000
    123      -2.6228      2.00000
    124      -2.5362      2.00000
    125      -2.4789      2.00000
    126      -2.4239      2.00000
    127      -2.3665      2.00000
    128      -2.3340      2.00000
    129      -2.2985      2.00000
    130      -2.2739      2.00000
    131      -2.2442      2.00000
    132      -2.2128      2.00000
    133      -2.1753      2.00000
    134      -2.1135      2.00000
    135      -2.0790      2.00000
    136      -2.0493      2.00000
    137      -2.0139      2.00000
    138      -1.9925      2.00000
    139      -1.9617      2.00000
    140      -1.9286      2.00000
    141      -1.8618      2.00000
    142      -1.8010      2.00000
    143      -1.7555      2.00000
    144      -1.7398      2.00000
    145      -1.4832      2.00000
    146      -1.4483      2.00000
    147      -1.3471      2.00000
    148      -1.2883      2.00000
    149      -1.2344      2.00000
    150      -1.1682      2.00000
    151      -1.1345      2.00000
    152      -1.1044      2.00000
    153      -0.9560      2.00080
    154      -0.8910      2.01244
    155      -0.8312      2.05731
    156      -0.7745      2.02629
    157       3.5951      0.00000
    158       3.6407      0.00000
    159       3.7015      0.00000
    160       3.7618      0.00000
    161       3.8248      0.00000
    162       3.8757      0.00000
    163       3.9041      0.00000
    164       3.9467      0.00000
    165       4.1298      0.00000
    166       4.2146      0.00000
    167       4.2619      0.00000
    168       4.3299      0.00000
    169       5.0675      0.00000
    170       5.4357      0.00000
    171       5.5031      0.00000
    172       5.7125      0.00000
    173       5.8475      0.00000
    174       5.9906      0.00000
    175       6.0465      0.00000
    176       6.1660      0.00000
    177       6.3452      0.00000
    178       6.3964      0.00000
    179       6.4615      0.00000
    180       6.6036      0.00000
    181       7.0558      0.00000
    182       7.1056      0.00000
    183       7.2679      0.00000
    184       7.3405      0.00000
    185       7.6647      0.00000
    186       7.7642      0.00000
    187       7.8530      0.00000
    188       7.9517      0.00000
    189       8.0358      0.00000
    190       8.0688      0.00000
    191       8.1402      0.00000
    192       8.2216      0.00000
    193       8.3417      0.00000
    194       8.3687      0.00000
    195       8.4293      0.00000
    196       8.4796      0.00000
    197       8.6126      0.00000
    198       8.6658      0.00000
    199       8.8259      0.00000
    200       8.9431      0.00000
    201       9.0515      0.00000
    202       9.1132      0.00000
    203       9.1681      0.00000
    204       9.2751      0.00000
    205       9.3035      0.00000
    206       9.4119      0.00000
    207       9.5079      0.00000
    208       9.5723      0.00000
    209       9.6613      0.00000
    210       9.7461      0.00000
    211       9.8145      0.00000
    212       9.8985      0.00000
    213       9.9861      0.00000
    214      10.0337      0.00000
    215      10.1069      0.00000
    216      10.1494      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0393      2.00000
      2     -22.0118      2.00000
      3     -21.9328      2.00000
      4     -21.9311      2.00000
      5     -21.9019      2.00000
      6     -21.8936      2.00000
      7     -21.8298      2.00000
      8     -21.8274      2.00000
      9     -21.8092      2.00000
     10     -21.7992      2.00000
     11     -21.7891      2.00000
     12     -21.7747      2.00000
     13     -20.0355      2.00000
     14     -20.0328      2.00000
     15     -20.0318      2.00000
     16     -20.0125      2.00000
     17     -19.8135      2.00000
     18     -19.7782      2.00000
     19     -19.6564      2.00000
     20     -19.6463      2.00000
     21     -19.6381      2.00000
     22     -19.6327      2.00000
     23     -19.5381      2.00000
     24     -19.5310      2.00000
     25     -19.5010      2.00000
     26     -19.4782      2.00000
     27     -19.4734      2.00000
     28     -19.4716      2.00000
     29     -14.4668      2.00000
     30     -14.4653      2.00000
     31     -14.4629      2.00000
     32     -14.4431      2.00000
     33      -9.8451      2.00000
     34      -9.7947      2.00000
     35      -9.7722      2.00000
     36      -9.7057      2.00000
     37      -9.6735      2.00000
     38      -9.6383      2.00000
     39      -9.5747      2.00000
     40      -9.5262      2.00000
     41      -9.4221      2.00000
     42      -9.2919      2.00000
     43      -9.2444      2.00000
     44      -9.2040      2.00000
     45      -8.7054      2.00000
     46      -8.6933      2.00000
     47      -8.5767      2.00000
     48      -8.5680      2.00000
     49      -8.4441      2.00000
     50      -8.4280      2.00000
     51      -8.2637      2.00000
     52      -8.2558      2.00000
     53      -8.2079      2.00000
     54      -8.1816      2.00000
     55      -8.0534      2.00000
     56      -7.9377      2.00000
     57      -7.5540      2.00000
     58      -7.5180      2.00000
     59      -7.4887      2.00000
     60      -7.4616      2.00000
     61      -7.4236      2.00000
     62      -7.3792      2.00000
     63      -7.3598      2.00000
     64      -7.3429      2.00000
     65      -7.1006      2.00000
     66      -7.0940      2.00000
     67      -7.0719      2.00000
     68      -7.0326      2.00000
     69      -6.7327      2.00000
     70      -6.6755      2.00000
     71      -6.6713      2.00000
     72      -6.6225      2.00000
     73      -6.5952      2.00000
     74      -6.5834      2.00000
     75      -6.4912      2.00000
     76      -6.4873      2.00000
     77      -6.3050      2.00000
     78      -6.3010      2.00000
     79      -6.2251      2.00000
     80      -6.2188      2.00000
     81      -6.0024      2.00000
     82      -5.9203      2.00000
     83      -5.7786      2.00000
     84      -5.7511      2.00000
     85      -5.6537      2.00000
     86      -5.5932      2.00000
     87      -5.5792      2.00000
     88      -5.5473      2.00000
     89      -5.5114      2.00000
     90      -5.4604      2.00000
     91      -5.4120      2.00000
     92      -5.3736      2.00000
     93      -5.2111      2.00000
     94      -5.1945      2.00000
     95      -5.0997      2.00000
     96      -5.0949      2.00000
     97      -4.8526      2.00000
     98      -4.8308      2.00000
     99      -4.7715      2.00000
    100      -4.7241      2.00000
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    103      -4.6132      2.00000
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    105      -4.5487      2.00000
    106      -4.5131      2.00000
    107      -4.4861      2.00000
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    109      -4.2625      2.00000
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    111      -4.2068      2.00000
    112      -4.2034      2.00000
    113      -4.1600      2.00000
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    116      -4.0027      2.00000
    117      -3.4909      2.00000
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    126      -2.4237      2.00000
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    128      -2.3030      2.00000
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    147      -1.2750      2.00000
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    149      -1.1786      2.00000
    150      -1.1449      2.00000
    151      -1.0646      2.00000
    152      -1.0280      2.00001
    153      -1.0064      2.00005
    154      -0.8860      2.01472
    155      -0.8638      2.02861
    156      -0.8224      2.06430
    157       3.5484      0.00000
    158       3.5728      0.00000
    159       3.7210      0.00000
    160       3.7601      0.00000
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    162       3.8597      0.00000
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    165       4.1970      0.00000
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    168       4.3670      0.00000
    169       4.9102      0.00000
    170       5.3490      0.00000
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    179       6.5738      0.00000
    180       6.7111      0.00000
    181       6.9482      0.00000
    182       6.9760      0.00000
    183       7.1228      0.00000
    184       7.1966      0.00000
    185       7.6624      0.00000
    186       7.6807      0.00000
    187       7.8116      0.00000
    188       7.9209      0.00000
    189       7.9339      0.00000
    190       8.0567      0.00000
    191       8.0917      0.00000
    192       8.1265      0.00000
    193       8.2234      0.00000
    194       8.2397      0.00000
    195       8.3943      0.00000
    196       8.5078      0.00000
    197       8.5410      0.00000
    198       8.6667      0.00000
    199       8.8117      0.00000
    200       8.8972      0.00000
    201       8.9009      0.00000
    202       9.0839      0.00000
    203       9.1812      0.00000
    204       9.2036      0.00000
    205       9.2531      0.00000
    206       9.4718      0.00000
    207       9.5551      0.00000
    208       9.6827      0.00000
    209       9.7490      0.00000
    210       9.8041      0.00000
    211       9.8807      0.00000
    212       9.9204      0.00000
    213       9.9895      0.00000
    214      10.0885      0.00000
    215      10.1242      0.00000
    216      10.2159      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0174      2.00000
      2     -21.9938      2.00000
      3     -21.9663      2.00000
      4     -21.9526      2.00000
      5     -21.8793      2.00000
      6     -21.8762      2.00000
      7     -21.8433      2.00000
      8     -21.8372      2.00000
      9     -21.8136      2.00000
     10     -21.8025      2.00000
     11     -21.7857      2.00000
     12     -21.7771      2.00000
     13     -20.0346      2.00000
     14     -20.0328      2.00000
     15     -20.0321      2.00000
     16     -20.0124      2.00000
     17     -19.7787      2.00000
     18     -19.7494      2.00000
     19     -19.7005      2.00000
     20     -19.6828      2.00000
     21     -19.6032      2.00000
     22     -19.6021      2.00000
     23     -19.5489      2.00000
     24     -19.5462      2.00000
     25     -19.5078      2.00000
     26     -19.5009      2.00000
     27     -19.4703      2.00000
     28     -19.4642      2.00000
     29     -14.4658      2.00000
     30     -14.4650      2.00000
     31     -14.4637      2.00000
     32     -14.4431      2.00000
     33      -9.8354      2.00000
     34      -9.8052      2.00000
     35      -9.7541      2.00000
     36      -9.7151      2.00000
     37      -9.6379      2.00000
     38      -9.6266      2.00000
     39      -9.5858      2.00000
     40      -9.5589      2.00000
     41      -9.3848      2.00000
     42      -9.2981      2.00000
     43      -9.2659      2.00000
     44      -9.2204      2.00000
     45      -8.7124      2.00000
     46      -8.7062      2.00000
     47      -8.5786      2.00000
     48      -8.5752      2.00000
     49      -8.4095      2.00000
     50      -8.3572      2.00000
     51      -8.3009      2.00000
     52      -8.2762      2.00000
     53      -8.2098      2.00000
     54      -8.1301      2.00000
     55      -8.1131      2.00000
     56      -7.9870      2.00000
     57      -7.5379      2.00000
     58      -7.5198      2.00000
     59      -7.4929      2.00000
     60      -7.4695      2.00000
     61      -7.3990      2.00000
     62      -7.3758      2.00000
     63      -7.3644      2.00000
     64      -7.3447      2.00000
     65      -7.0926      2.00000
     66      -7.0884      2.00000
     67      -7.0755      2.00000
     68      -7.0425      2.00000
     69      -6.7526      2.00000
     70      -6.6893      2.00000
     71      -6.6782      2.00000
     72      -6.6451      2.00000
     73      -6.5755      2.00000
     74      -6.5547      2.00000
     75      -6.4769      2.00000
     76      -6.4311      2.00000
     77      -6.3233      2.00000
     78      -6.3094      2.00000
     79      -6.2450      2.00000
     80      -6.2018      2.00000
     81      -5.9885      2.00000
     82      -5.9266      2.00000
     83      -5.8119      2.00000
     84      -5.7785      2.00000
     85      -5.6407      2.00000
     86      -5.6082      2.00000
     87      -5.5736      2.00000
     88      -5.5398      2.00000
     89      -5.5041      2.00000
     90      -5.4846      2.00000
     91      -5.4168      2.00000
     92      -5.3661      2.00000
     93      -5.2234      2.00000
     94      -5.1628      2.00000
     95      -5.1170      2.00000
     96      -5.1035      2.00000
     97      -4.8881      2.00000
     98      -4.8304      2.00000
     99      -4.7763      2.00000
    100      -4.7391      2.00000
    101      -4.6971      2.00000
    102      -4.6699      2.00000
    103      -4.6263      2.00000
    104      -4.6136      2.00000
    105      -4.5841      2.00000
    106      -4.5145      2.00000
    107      -4.4636      2.00000
    108      -4.4270      2.00000
    109      -4.2664      2.00000
    110      -4.2489      2.00000
    111      -4.2413      2.00000
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    116      -3.8824      2.00000
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    122      -2.7639      2.00000
    123      -2.6229      2.00000
    124      -2.5362      2.00000
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    126      -2.4235      2.00000
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    134      -2.1142      2.00000
    135      -2.0790      2.00000
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    138      -1.9918      2.00000
    139      -1.9626      2.00000
    140      -1.9287      2.00000
    141      -1.8615      2.00000
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    143      -1.7553      2.00000
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    153      -0.9560      2.00080
    154      -0.8913      2.01231
    155      -0.8312      2.05731
    156      -0.7745      2.02624
    157       3.5952      0.00000
    158       3.6408      0.00000
    159       3.7015      0.00000
    160       3.7616      0.00000
    161       3.8246      0.00000
    162       3.8749      0.00000
    163       3.9045      0.00000
    164       3.9475      0.00000
    165       4.1304      0.00000
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    167       4.2621      0.00000
    168       4.3305      0.00000
    169       5.0675      0.00000
    170       5.4356      0.00000
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    173       5.8473      0.00000
    174       5.9917      0.00000
    175       6.0469      0.00000
    176       6.1658      0.00000
    177       6.3448      0.00000
    178       6.3965      0.00000
    179       6.4603      0.00000
    180       6.6040      0.00000
    181       7.0568      0.00000
    182       7.1058      0.00000
    183       7.2684      0.00000
    184       7.3387      0.00000
    185       7.6648      0.00000
    186       7.7642      0.00000
    187       7.8539      0.00000
    188       7.9505      0.00000
    189       8.0365      0.00000
    190       8.0691      0.00000
    191       8.1404      0.00000
    192       8.2210      0.00000
    193       8.3422      0.00000
    194       8.3695      0.00000
    195       8.4285      0.00000
    196       8.4786      0.00000
    197       8.6136      0.00000
    198       8.6644      0.00000
    199       8.8261      0.00000
    200       8.9442      0.00000
    201       9.0516      0.00000
    202       9.1143      0.00000
    203       9.1673      0.00000
    204       9.2754      0.00000
    205       9.3031      0.00000
    206       9.4110      0.00000
    207       9.5101      0.00000
    208       9.5723      0.00000
    209       9.6599      0.00000
    210       9.7441      0.00000
    211       9.8132      0.00000
    212       9.8999      0.00000
    213       9.9845      0.00000
    214      10.0332      0.00000
    215      10.1075      0.00000
    216      10.1507      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0175      2.00000
      2     -21.9937      2.00000
      3     -21.9663      2.00000
      4     -21.9524      2.00000
      5     -21.8797      2.00000
      6     -21.8762      2.00000
      7     -21.8430      2.00000
      8     -21.8367      2.00000
      9     -21.8145      2.00000
     10     -21.8020      2.00000
     11     -21.7865      2.00000
     12     -21.7764      2.00000
     13     -20.0346      2.00000
     14     -20.0330      2.00000
     15     -20.0319      2.00000
     16     -20.0124      2.00000
     17     -19.7787      2.00000
     18     -19.7493      2.00000
     19     -19.7006      2.00000
     20     -19.6826      2.00000
     21     -19.6030      2.00000
     22     -19.6024      2.00000
     23     -19.5489      2.00000
     24     -19.5464      2.00000
     25     -19.5078      2.00000
     26     -19.5008      2.00000
     27     -19.4691      2.00000
     28     -19.4653      2.00000
     29     -14.4658      2.00000
     30     -14.4650      2.00000
     31     -14.4637      2.00000
     32     -14.4431      2.00000
     33      -9.8354      2.00000
     34      -9.8056      2.00000
     35      -9.7535      2.00000
     36      -9.7154      2.00000
     37      -9.6371      2.00000
     38      -9.6269      2.00000
     39      -9.5865      2.00000
     40      -9.5587      2.00000
     41      -9.3847      2.00000
     42      -9.2985      2.00000
     43      -9.2656      2.00000
     44      -9.2204      2.00000
     45      -8.7179      2.00000
     46      -8.7004      2.00000
     47      -8.5844      2.00000
     48      -8.5688      2.00000
     49      -8.4104      2.00000
     50      -8.3599      2.00000
     51      -8.2993      2.00000
     52      -8.2759      2.00000
     53      -8.2066      2.00000
     54      -8.1343      2.00000
     55      -8.1125      2.00000
     56      -7.9852      2.00000
     57      -7.5388      2.00000
     58      -7.5198      2.00000
     59      -7.4930      2.00000
     60      -7.4689      2.00000
     61      -7.3998      2.00000
     62      -7.3760      2.00000
     63      -7.3626      2.00000
     64      -7.3454      2.00000
     65      -7.0959      2.00000
     66      -7.0870      2.00000
     67      -7.0758      2.00000
     68      -7.0406      2.00000
     69      -6.7534      2.00000
     70      -6.6887      2.00000
     71      -6.6782      2.00000
     72      -6.6446      2.00000
     73      -6.5762      2.00000
     74      -6.5541      2.00000
     75      -6.4775      2.00000
     76      -6.4304      2.00000
     77      -6.3226      2.00000
     78      -6.3092      2.00000
     79      -6.2458      2.00000
     80      -6.2024      2.00000
     81      -5.9891      2.00000
     82      -5.9264      2.00000
     83      -5.8113      2.00000
     84      -5.7784      2.00000
     85      -5.6411      2.00000
     86      -5.6082      2.00000
     87      -5.5742      2.00000
     88      -5.5398      2.00000
     89      -5.5033      2.00000
     90      -5.4853      2.00000
     91      -5.4175      2.00000
     92      -5.3659      2.00000
     93      -5.2212      2.00000
     94      -5.1622      2.00000
     95      -5.1191      2.00000
     96      -5.1026      2.00000
     97      -4.8886      2.00000
     98      -4.8305      2.00000
     99      -4.7769      2.00000
    100      -4.7387      2.00000
    101      -4.6976      2.00000
    102      -4.6699      2.00000
    103      -4.6257      2.00000
    104      -4.6138      2.00000
    105      -4.5842      2.00000
    106      -4.5146      2.00000
    107      -4.4634      2.00000
    108      -4.4269      2.00000
    109      -4.2668      2.00000
    110      -4.2490      2.00000
    111      -4.2415      2.00000
    112      -4.2172      2.00000
    113      -4.1152      2.00000
    114      -4.0410      2.00000
    115      -4.0111      2.00000
    116      -3.8826      2.00000
    117      -3.3348      2.00000
    118      -3.1317      2.00000
    119      -2.9357      2.00000
    120      -2.8814      2.00000
    121      -2.8050      2.00000
    122      -2.7643      2.00000
    123      -2.6229      2.00000
    124      -2.5360      2.00000
    125      -2.4788      2.00000
    126      -2.4237      2.00000
    127      -2.3663      2.00000
    128      -2.3346      2.00000
    129      -2.2978      2.00000
    130      -2.2743      2.00000
    131      -2.2438      2.00000
    132      -2.2129      2.00000
    133      -2.1749      2.00000
    134      -2.1135      2.00000
    135      -2.0788      2.00000
    136      -2.0493      2.00000
    137      -2.0145      2.00000
    138      -1.9909      2.00000
    139      -1.9611      2.00000
    140      -1.9297      2.00000
    141      -1.8621      2.00000
    142      -1.8012      2.00000
    143      -1.7562      2.00000
    144      -1.7395      2.00000
    145      -1.4830      2.00000
    146      -1.4480      2.00000
    147      -1.3486      2.00000
    148      -1.2881      2.00000
    149      -1.2331      2.00000
    150      -1.1694      2.00000
    151      -1.1333      2.00000
    152      -1.1052      2.00000
    153      -0.9551      2.00083
    154      -0.8923      2.01191
    155      -0.8292      2.05900
    156      -0.7757      2.03014
    157       3.5955      0.00000
    158       3.6402      0.00000
    159       3.7014      0.00000
    160       3.7616      0.00000
    161       3.8260      0.00000
    162       3.8738      0.00000
    163       3.9047      0.00000
    164       3.9471      0.00000
    165       4.1305      0.00000
    166       4.2147      0.00000
    167       4.2600      0.00000
    168       4.3309      0.00000
    169       5.0678      0.00000
    170       5.4351      0.00000
    171       5.5030      0.00000
    172       5.7122      0.00000
    173       5.8471      0.00000
    174       5.9912      0.00000
    175       6.0465      0.00000
    176       6.1670      0.00000
    177       6.3455      0.00000
    178       6.3967      0.00000
    179       6.4605      0.00000
    180       6.6027      0.00000
    181       7.0562      0.00000
    182       7.1063      0.00000
    183       7.2686      0.00000
    184       7.3394      0.00000
    185       7.6650      0.00000
    186       7.7634      0.00000
    187       7.8540      0.00000
    188       7.9510      0.00000
    189       8.0365      0.00000
    190       8.0681      0.00000
    191       8.1404      0.00000
    192       8.2211      0.00000
    193       8.3419      0.00000
    194       8.3693      0.00000
    195       8.4286      0.00000
    196       8.4793      0.00000
    197       8.6146      0.00000
    198       8.6653      0.00000
    199       8.8252      0.00000
    200       8.9424      0.00000
    201       9.0507      0.00000
    202       9.1140      0.00000
    203       9.1677      0.00000
    204       9.2752      0.00000
    205       9.3042      0.00000
    206       9.4115      0.00000
    207       9.5099      0.00000
    208       9.5710      0.00000
    209       9.6620      0.00000
    210       9.7450      0.00000
    211       9.8135      0.00000
    212       9.8995      0.00000
    213       9.9843      0.00000
    214      10.0300      0.00000
    215      10.1071      0.00000
    216      10.1501      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.379  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.624   0.022   0.094
  0.037  -0.046  -0.017  -9.408  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.482
 -0.127   0.162  11.624   0.022   0.094 -14.097  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.482  -0.126  -0.054 -13.906
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.562   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.567   0.080   0.000   0.647
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.754   0.000   3.969
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.936 131.259  39.663 249.858

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.75: real time    3.75
    STRESS:  cpu time    7.54: real time    7.55
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.08028 -2965.31776 -3819.03955    -0.14153     0.18731     0.08428
  Hartree  3196.29229  3661.00616  3275.02136    -0.03356    -0.03487     0.03062
  E(xc)   -1437.38420 -1434.98195 -1436.86103    -0.00005    -0.00055    -0.00010
  Local   -3194.59838 -4499.91500 -3309.48524     0.14111    -0.02738    -0.09539
  n-local  -948.32133  -979.34235  -965.21722     0.00179    -0.00552     0.00050
  augment   313.69466   319.29438   317.86306     0.00066    -0.00094    -0.00070
  Kinetic  5261.09707  5254.06174  5293.30855     0.01197    -0.04282    -0.01752
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89357    -0.00104     0.78369    -0.01961     0.07523     0.00168
  in kB       1.87354    -0.00218     1.64314    -0.04112     0.15773     0.00353
  external pressure =        1.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.884E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.688E-03 -.446E-03 -.124E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.135E-03 0.866E-03 0.113E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.340E-03 -.152E-02 -.429E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.273E-03 -.534E-03 -.106E-03
   0.834E+02 -.987E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.744E+01 -.117E+02   0.132E-02 -.296E-02 -.823E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.166E-04 0.131E-02 0.489E-03
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.450E-03 -.173E-02 -.976E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.264E-03 0.109E-02 0.400E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.322E-03 0.991E-03 -.413E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.558E-04 -.155E-02 0.703E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.326E-03 0.174E-02 -.749E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.979E-03 -.287E-02 0.111E-02
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.444E-03 -.105E-03 0.546E-05
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.753E-04 -.140E-02 0.517E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.361E-03 0.983E-03 -.149E-02
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.255E-03 -.713E-03 0.126E-02
   -.820E+02 -.160E+03 -.484E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.167E-02 0.175E-02 -.736E-03
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.344E-03 -.162E-03 0.627E-03
   -.819E+02 0.160E+03 -.479E+01   0.912E+02 -.182E+03 -.288E+02   -.930E+01 0.227E+02 0.336E+02   0.310E-02 0.150E-02 -.363E-02
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.114E-03 -.113E-02 0.635E-03
   0.996E+01 -.161E+03 0.413E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.338E+02   -.900E-03 0.164E-02 0.376E-03
   -.995E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   0.680E-04 -.121E-03 -.491E-03
   0.997E+01 0.161E+03 0.409E+01   -.198E+02 -.185E+03 0.298E+02   0.984E+01 0.245E+02 -.339E+02   0.461E-03 0.156E-02 0.293E-02
   -.995E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   -.165E-04 -.136E-02 -.324E-03
   -.587E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.350E-03 -.723E-03 -.352E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.718E-04 0.747E-03 0.716E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.494E+01 0.395E+01   -.391E-03 -.161E-02 -.780E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.494E+01 0.395E+01   -.721E-04 0.695E-03 0.658E-04
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.636E+01   -.331E-03 0.581E-03 0.250E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.291E-03 -.103E-02 0.572E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.170E-03 0.119E-02 -.126E-02
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.636E+01   -.210E-03 -.105E-02 0.277E-03
   -.271E+02 0.110E+03 -.468E+01   0.274E+02 -.118E+03 0.453E+01   -.289E+00 0.777E+01 0.151E+00   -.105E-02 0.104E-02 -.459E-04
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   0.652E-04 0.850E-04 0.687E-04
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.455E+01   -.289E+00 -.778E+01 0.147E+00   0.106E-02 0.100E-02 -.747E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.290E+00 0.777E+01 0.151E+00   0.390E-04 -.350E-03 0.152E-03
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.261E-04 -.241E-03 -.469E-04
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.316E+01 -.372E+01 0.292E+01   0.188E-04 0.147E-03 0.128E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   -.145E-03 -.340E-03 -.367E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.569E-04 0.459E-03 0.139E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.566E-04 0.521E-03 0.951E-04
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.610E-04 -.188E-03 0.152E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.313E-04 0.407E-03 -.252E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.384E-04 -.202E-03 0.626E-04
   -.709E+01 0.548E+02 -.744E+00   0.740E+01 -.604E+02 0.646E+00   -.312E+00 0.569E+01 0.946E-01   -.217E-03 -.839E-04 -.142E-05
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   0.229E-05 0.105E-03 0.271E-04
   -.709E+01 -.548E+02 -.746E+00   0.740E+01 0.605E+02 0.647E+00   -.312E+00 -.569E+01 0.937E-01   0.152E-03 -.160E-03 -.420E-04
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   0.263E-04 0.595E-04 0.241E-04
   -.117E+02 -.270E+02 0.229E+02   0.122E+02 0.326E+02 -.254E+02   -.494E+00 -.579E+01 0.250E+01   0.404E-03 0.192E-02 -.659E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.233E-04 -.298E-04 0.117E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.162E-03 0.259E-03 -.112E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.280E-04 -.173E-03 0.747E-04
   0.360E+01 0.243E+02 0.305E+02   -.288E+01 -.289E+02 -.352E+02   -.728E+00 0.464E+01 0.479E+01   0.618E-03 -.147E-02 -.722E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.254E-04 0.111E-03 0.145E-03
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.734E-04 -.263E-03 0.141E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.229E-04 0.249E-06 0.633E-04
   -.389E+02 0.796E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.992E+00 -.457E+01   0.119E-02 -.230E-03 0.907E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.194E-04 0.625E-04 -.970E-04
   -.389E+02 -.802E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.457E-04 -.106E-03 -.489E-05
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.222E-04 -.997E-04 0.360E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.427E+02 0.321E+02   0.831E+00 -.615E+01 -.346E+01   -.159E-03 0.820E-03 0.640E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.282E-04 -.287E-04 -.162E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.223E-03 0.133E-03 -.103E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.718E-05 -.153E-03 -.507E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.270E-04 -.550E-03 0.466E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.142E-04 0.171E-03 -.172E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.332E-04 -.326E-03 -.489E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.375E-04 0.235E-04 -.326E-04
   -.512E+02 -.738E-01 0.467E+02   0.561E+02 0.799E+00 -.498E+02   -.497E+01 -.553E+00 0.303E+01   0.348E-02 -.137E-02 0.125E-02
   0.511E+02 -.346E+00 0.463E+02   -.561E+02 -.115E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.414E-04 0.289E-03 0.129E-03
   -.511E+02 -.351E+00 0.463E+02   0.561E+02 -.109E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   -.568E-03 -.177E-03 0.138E-03
   0.511E+02 0.347E+00 0.463E+02   -.561E+02 0.114E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.507E-04 -.498E-03 0.281E-03
   0.140E+03 0.201E+02 0.407E+01   -.168E+03 -.251E+02 -.197E+02   0.275E+02 0.497E+01 0.156E+02   -.167E-02 -.954E-03 0.362E-02
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.183E-03 0.390E-03 -.226E-03
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.938E-03 -.772E-03 -.342E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.799E-04 -.321E-03 0.366E-05
   -.310E+02 0.555E+01 -.111E+01   0.304E+02 -.570E+01 0.994E+00   0.644E+00 0.146E+00 0.114E+00   -.495E-03 0.133E-02 -.232E-02
   0.310E+02 -.555E+01 -.111E+01   -.304E+02 0.569E+01 0.986E+00   -.639E+00 -.144E+00 0.117E+00   0.120E-02 0.142E-02 0.206E-02
   -.310E+02 -.557E+01 -.111E+01   0.303E+02 0.573E+01 0.958E+00   0.644E+00 -.159E+00 0.139E+00   0.775E-03 -.294E-02 0.134E-03
   0.310E+02 0.555E+01 -.111E+01   -.304E+02 -.568E+01 0.100E+01   -.640E+00 0.139E+00 0.107E+00   0.367E-04 -.282E-02 -.700E-03
 -----------------------------------------------------------------------------------------------
   -.211E-01 0.124E+00 -.870E+02   -.217E-12 -.387E-12 -.365E-12   0.153E-01 -.116E+00 0.868E+02   0.443E-02 -.846E-02 0.204E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.007604     -0.000678      0.000864
      5.85174      4.41008      7.77832         0.008655     -0.000467      0.003200
      7.23227      0.58482      2.05292        -0.006848     -0.002325      0.003459
      1.49040      7.06570      7.77832         0.007832      0.001286      0.002114
      1.17849      1.78907      2.03720        -0.003011      0.003024      0.001535
      7.54419      5.86146      7.76259         0.002605     -0.006014      0.002663
      5.53982      2.03619      2.03720        -0.001002     -0.007262      0.002917
      3.18285      5.61433      7.76259         0.001929      0.006752      0.001974
      3.88750      5.58035      0.47905        -0.002438      0.001665     -0.001268
      4.83517      2.07017      6.20445         0.001622     -0.001710     -0.000980
      8.24884      5.89543      0.47905        -0.000113     -0.000340     -0.000229
      0.47384      1.75509      6.20445         0.000961     -0.000861     -0.002070
      2.19921      7.04183      0.44383         0.001932     -0.000053     -0.000403
      6.52346      0.60869      6.16923        -0.002405     -0.000532     -0.001114
      6.56055      4.43396      0.44383         0.003533      0.001187     -0.000227
      2.16213      3.21657      6.16923        -0.002212     -0.001462      0.001456
      4.95944      4.93485      3.06032         0.001919     -0.004011     -0.005808
      3.76324      2.71567      8.78572        -0.001893      0.004500     -0.006341
      0.59810      6.54093      3.06032         0.005944     -0.010199     -0.007482
      8.12457      1.10959      8.78572        -0.001924     -0.004583     -0.005898
      4.40000      4.87738      5.22096        -0.000058     -0.006000      0.002318
      4.32268      2.77314     10.94636         0.000218      0.006332      0.002342
      0.03866      6.59841      5.22096         0.002677      0.009239     -0.006765
      8.68401      1.05212     10.94636         0.000165     -0.006292      0.001969
      2.37244      2.12406      1.73943         0.015686     -0.014956     -0.013791
      6.35023      5.52646      7.46483        -0.015285      0.016092     -0.014156
      6.73378      1.70120      1.73943         0.013677      0.017956     -0.013864
      1.98889      5.94933      7.46483        -0.014187     -0.017032     -0.014300
      2.81168      6.04831      0.95156        -0.004421     -0.007617      0.013024
      5.91099      1.60222      6.67695         0.005129      0.008238      0.013233
      7.17302      5.42748      0.95156        -0.006477      0.005995      0.013101
      1.54966      2.22304      6.67695         0.007102     -0.006066      0.013074
      4.70718      4.30298      4.13649        -0.000740      0.014205      0.005351
      4.01549      3.34754      9.86189         0.000872     -0.014659      0.005378
      0.34584      7.17281      4.13649        -0.005645     -0.009268      0.024442
      8.37683      0.47772      9.86189         0.000715      0.014457      0.004945
      2.98832      1.39735      1.17067        -0.000858      0.002116      0.000951
      5.73435      6.25318      6.89606         0.001007     -0.002224      0.001080
      7.34966      2.42791      1.17067        -0.000946     -0.002308      0.001186
      1.37301      5.22261      6.89606         0.001095      0.001937      0.000979
      2.37727      5.57205      1.85315         0.000882      0.000361     -0.000764
      6.34540      2.07847      7.57855        -0.000262     -0.001157     -0.000572
      6.73861      5.90374      1.85315         0.000103     -0.001238     -0.000504
      1.98406      1.74679      7.57855        -0.000321      0.001018     -0.000375
      4.76269      3.19589      4.11436        -0.000184      0.001127     -0.001254
      3.95998      4.45464      9.83976         0.000207     -0.000933     -0.001234
      0.40136      0.62937      4.11436         0.000104     -0.002174     -0.003088
      8.32132      7.02115      9.83976         0.000208      0.000928     -0.001259
      0.71609      4.85909      3.46300        -0.015686     -0.174525      0.061917
      8.00658      2.79893      9.18840         0.000766     -0.002346      0.001338
      5.07743      6.62420      3.46300        -0.000809     -0.002776      0.001345
      3.64524      1.02633      9.18840         0.000742      0.002559      0.001367
      0.74117      3.15247      3.13074        -0.003501      0.021892      0.005862
      7.98150      4.49805      8.85614         0.002892     -0.007706      0.007881
      5.10251      0.67279      3.13074        -0.002846     -0.007335      0.007784
      3.62016      6.97773      8.85614         0.002850      0.007567      0.007831
      1.38574      3.72703      4.60455        -0.007220      0.002378     -0.010381
      7.33694      3.92350     10.32994         0.002754     -0.002742     -0.007029
      5.74708      0.09823      4.60455        -0.002876     -0.002547     -0.006799
      2.97560      7.55229     10.32994         0.002799      0.002777     -0.007080
      7.95018      4.68042      4.99747         0.002577     -0.006226     -0.000892
      0.77249      2.97011     10.72287        -0.003573      0.003938     -0.001479
      3.58884      6.79537      4.99747         0.003917      0.003627     -0.001440
      5.13383      0.85515     10.72287        -0.003627     -0.003777     -0.001582
      8.13240      3.03149      5.17369        -0.002487      0.007978     -0.002661
      0.59027      4.61903     10.89909         0.000747     -0.006964     -0.003856
      3.77106      0.79377      5.17369        -0.000711     -0.006532     -0.003845
      4.95161      6.85675     10.89909         0.000629      0.006812     -0.003876
      0.63090      3.88174      3.88237         0.024896      0.170731     -0.064948
      8.09177      3.76879      9.60776        -0.009301      0.005386     -0.001403
      4.99224      7.59405      3.88237         0.008972      0.005386     -0.001636
      3.73043      0.05648      9.60776        -0.009351     -0.005364     -0.001111
      8.04581      3.79255      4.47702        -0.009218     -0.006469      0.004478
      0.67686      3.85797     10.20242         0.010591      0.004224      0.003595
      3.68447      0.03271      4.47702        -0.010699      0.004034      0.003622
      5.03820      7.61781     10.20242         0.010762     -0.004178      0.003108
      4.72373      3.82033      1.26521         0.000006      0.000377     -0.001299
      3.99894      3.83020      6.99060        -0.001184     -0.000907     -0.002105
      0.36239      0.00493      1.26521         0.000180      0.002587     -0.006826
      8.36028      7.64559      6.99060        -0.000937      0.002148      0.000312
 -----------------------------------------------------------------------------------
    total drift:                               -0.001386     -0.000819     -0.158228


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62126903 eV

  energy  without entropy=     -482.63855745  energy(sigma->0) =     -482.62703184

 d Force =-0.4553634E-03[-0.143E-02, 0.516E-03]  d Energy =-0.4635080E-03 0.814E-05
 d Force = 0.3390092E+00[ 0.336E+00, 0.342E+00]  d Ewald  = 0.3390127E+00-0.354E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  44/ 66
  Displacement:        1/  2
  Total:              87/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.88: real time    0.88
     LOOP+:  cpu time   34.93: real time   47.61


----------------------------------------- Iteration   89(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.27: real time    5.28
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.37: real time    5.37

 eigenvalue-minimisations  :  4392
 total energy-change (2. order) :-0.4467168E-04  (-0.4763308E-02)
 number of electron     312.0020663 magnetization 
 augmentation part       51.5882289 magnetization 

 Broyden mixing:
  rms(total) = 0.11248E-01    rms(broyden)= 0.11239E-01
  rms(prec ) = 0.12738E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.84850797
  -Hartree energ DENC   =    -10132.43385771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33705052
  PAW double counting   =     28139.78789520   -28900.92571987
  entropy T*S    EENTRO =         0.01723549
  eigenvalues    EBANDS =     -2544.94460849
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62131435 eV

  energy without entropy =     -482.63854984  energy(sigma->0) =     -482.62705951


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   89(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.58: real time    5.58
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.65: real time    5.67

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) : 0.6541642E-04  (-0.1033246E-03)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5877153 magnetization 

 Broyden mixing:
  rms(total) = 0.62576E-02    rms(broyden)= 0.62548E-02
  rms(prec ) = 0.70688E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6157
  1.6157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.84850797
  -Hartree energ DENC   =    -10132.59695028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34577711
  PAW double counting   =     28141.67465731   -28902.81724052
  entropy T*S    EENTRO =         0.01722684
  eigenvalues    EBANDS =     -2544.78540991
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62124893 eV

  energy without entropy =     -482.63847577  energy(sigma->0) =     -482.62699121


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   89(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.76: real time    5.76
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.84: real time    5.85

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) : 0.3476075E-04  (-0.2046419E-04)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5874650 magnetization 

 Broyden mixing:
  rms(total) = 0.23366E-02    rms(broyden)= 0.23351E-02
  rms(prec ) = 0.27146E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4616
  1.0002  1.9230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.84850797
  -Hartree energ DENC   =    -10132.70393123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35053318
  PAW double counting   =     28143.20734765   -28904.35402713
  entropy T*S    EENTRO =         0.01720346
  eigenvalues    EBANDS =     -2544.67903060
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62121417 eV

  energy without entropy =     -482.63841763  energy(sigma->0) =     -482.62694866


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   89(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.56: real time    5.57
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.64: real time    5.65

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) : 0.3676551E-05  (-0.3580042E-05)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5875083 magnetization 

 Broyden mixing:
  rms(total) = 0.13188E-02    rms(broyden)= 0.13186E-02
  rms(prec ) = 0.14776E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4946
  2.3623  1.0607  1.0607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.84850797
  -Hartree energ DENC   =    -10132.71104012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35032783
  PAW double counting   =     28143.64563669   -28904.79043296
  entropy T*S    EENTRO =         0.01719652
  eigenvalues    EBANDS =     -2544.67358897
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62121050 eV

  energy without entropy =     -482.63840702  energy(sigma->0) =     -482.62694267


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   89(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.91: real time    5.91
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.96: real time    5.97

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) : 0.6228956E-06  (-0.7979864E-06)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5875083 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.84850797
  -Hartree energ DENC   =    -10132.72392987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35056071
  PAW double counting   =     28143.98594808   -28905.12960039
  entropy T*S    EENTRO =         0.01718845
  eigenvalues    EBANDS =     -2544.66206735
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62120987 eV

  energy without entropy =     -482.63839832  energy(sigma->0) =     -482.62693936


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8705
   2-  1s   -505.8690
   3-  1s   -505.8685
   4-  1s   -505.8687
   5-  1s   -506.0278
   6-  1s   -506.0264
   7-  1s   -506.0268
   8-  1s   -506.0267
   9-  1s   -506.0317
  10-  1s   -506.0320
  11-  1s   -506.0311
  12-  1s   -506.0326
  13-  1s   -506.1462
  14-  1s   -506.1466
  15-  1s   -506.1466
  16-  1s   -506.1485
  17-  1s   -505.9745
  18-  1s   -505.9743
  19-  1s   -505.9599
  20-  1s   -505.9738
  21-  1s   -505.9169
  22-  1s   -505.9166
  23-  1s   -505.9105
  24-  1s   -505.9161
  25-  1s   -267.2582
  26-  1s   -267.2571
  27-  1s   -267.2570
  28-  1s   -267.2570
  29-  1s   -267.3735
  30-  1s   -267.3741
  31-  1s   -267.3735
  32-  1s   -267.3751
  33-  1s   -267.2757
  34-  1s   -267.2754
  35-  1s   -267.2667
  36-  1s   -267.2751
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3202
  70-  1s   -378.3144
  71-  1s   -378.3140
  72-  1s   -378.3143
  73-  1s   -376.6212
  74-  1s   -376.6141
  75-  1s   -376.6133
  76-  1s   -376.6140
  77-  1s  -9518.5436  2s  -1151.9876  2p   -997.6379  3s   -123.5720  3p    -77.7694
     
  78-  1s  -9518.5432  2s  -1151.9872  2p   -997.6375  3s   -123.5717  3p    -77.7691
     
  79-  1s  -9518.5409  2s  -1151.9850  2p   -997.6353  3s   -123.5694  3p    -77.7667
     
  80-  1s  -9518.5420  2s  -1151.9861  2p   -997.6363  3s   -123.5705  3p    -77.7679
     

 E-fermi :  -0.6832     XC(G=0):  -8.6683     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0693      2.00000
      2     -22.0259      2.00000
      3     -21.9419      2.00000
      4     -21.9397      2.00000
      5     -21.8682      2.00000
      6     -21.8673      2.00000
      7     -21.8335      2.00000
      8     -21.8210      2.00000
      9     -21.8064      2.00000
     10     -21.7901      2.00000
     11     -21.7844      2.00000
     12     -21.7656      2.00000
     13     -20.0564      2.00000
     14     -20.0386      2.00000
     15     -20.0329      2.00000
     16     -20.0314      2.00000
     17     -19.8456      2.00000
     18     -19.7950      2.00000
     19     -19.6585      2.00000
     20     -19.6541      2.00000
     21     -19.5992      2.00000
     22     -19.5808      2.00000
     23     -19.5545      2.00000
     24     -19.5403      2.00000
     25     -19.5163      2.00000
     26     -19.4676      2.00000
     27     -19.4666      2.00000
     28     -19.4649      2.00000
     29     -14.4875      2.00000
     30     -14.4689      2.00000
     31     -14.4641      2.00000
     32     -14.4613      2.00000
     33      -9.9374      2.00000
     34      -9.8835      2.00000
     35      -9.8648      2.00000
     36      -9.8061      2.00000
     37      -9.7417      2.00000
     38      -9.6703      2.00000
     39      -9.5969      2.00000
     40      -9.5909      2.00000
     41      -9.2703      2.00000
     42      -9.1523      2.00000
     43      -9.1297      2.00000
     44      -9.0387      2.00000
     45      -8.6095      2.00000
     46      -8.5976      2.00000
     47      -8.5931      2.00000
     48      -8.5736      2.00000
     49      -8.5237      2.00000
     50      -8.5225      2.00000
     51      -8.2652      2.00000
     52      -8.2473      2.00000
     53      -8.2342      2.00000
     54      -8.2260      2.00000
     55      -7.8146      2.00000
     56      -7.6451      2.00000
     57      -7.6280      2.00000
     58      -7.6091      2.00000
     59      -7.5377      2.00000
     60      -7.4433      2.00000
     61      -7.4298      2.00000
     62      -7.4206      2.00000
     63      -7.3511      2.00000
     64      -7.3357      2.00000
     65      -7.1566      2.00000
     66      -7.1394      2.00000
     67      -7.1310      2.00000
     68      -7.0509      2.00000
     69      -6.8063      2.00000
     70      -6.7701      2.00000
     71      -6.7395      2.00000
     72      -6.7271      2.00000
     73      -6.6532      2.00000
     74      -6.5478      2.00000
     75      -6.4849      2.00000
     76      -6.3968      2.00000
     77      -6.2652      2.00000
     78      -6.2070      2.00000
     79      -6.1102      2.00000
     80      -6.0828      2.00000
     81      -6.0531      2.00000
     82      -5.9076      2.00000
     83      -5.7566      2.00000
     84      -5.7164      2.00000
     85      -5.6821      2.00000
     86      -5.5983      2.00000
     87      -5.5753      2.00000
     88      -5.5554      2.00000
     89      -5.4947      2.00000
     90      -5.4484      2.00000
     91      -5.4175      2.00000
     92      -5.4020      2.00000
     93      -5.3019      2.00000
     94      -5.2359      2.00000
     95      -5.1432      2.00000
     96      -5.0673      2.00000
     97      -4.9862      2.00000
     98      -4.9593      2.00000
     99      -4.8249      2.00000
    100      -4.7691      2.00000
    101      -4.7543      2.00000
    102      -4.6325      2.00000
    103      -4.5845      2.00000
    104      -4.5690      2.00000
    105      -4.5176      2.00000
    106      -4.4814      2.00000
    107      -4.4387      2.00000
    108      -4.4185      2.00000
    109      -4.2599      2.00000
    110      -4.2427      2.00000
    111      -4.2034      2.00000
    112      -4.1356      2.00000
    113      -4.0993      2.00000
    114      -3.8952      2.00000
    115      -3.7717      2.00000
    116      -3.7668      2.00000
    117      -3.7458      2.00000
    118      -3.3488      2.00000
    119      -2.9814      2.00000
    120      -2.8440      2.00000
    121      -2.8100      2.00000
    122      -2.7213      2.00000
    123      -2.6718      2.00000
    124      -2.6622      2.00000
    125      -2.5900      2.00000
    126      -2.5050      2.00000
    127      -2.4765      2.00000
    128      -2.4440      2.00000
    129      -2.3607      2.00000
    130      -2.3118      2.00000
    131      -2.2920      2.00000
    132      -2.2887      2.00000
    133      -2.2024      2.00000
    134      -2.1670      2.00000
    135      -2.1077      2.00000
    136      -2.0871      2.00000
    137      -2.0750      2.00000
    138      -2.0548      2.00000
    139      -1.8696      2.00000
    140      -1.8631      2.00000
    141      -1.8259      2.00000
    142      -1.6535      2.00000
    143      -1.6413      2.00000
    144      -1.6291      2.00000
    145      -1.3524      2.00000
    146      -1.3064      2.00000
    147      -1.3049      2.00000
    148      -1.2424      2.00000
    149      -1.2414      2.00000
    150      -1.2152      2.00000
    151      -1.1645      2.00000
    152      -1.0583      2.00000
    153      -1.0285      2.00001
    154      -0.8144      2.06884
    155      -0.7469      1.87221
    156      -0.6973      1.23685
    157       3.5926      0.00000
    158       3.6316      0.00000
    159       3.6923      0.00000
    160       3.7631      0.00000
    161       3.7825      0.00000
    162       3.8899      0.00000
    163       4.0245      0.00000
    164       4.0733      0.00000
    165       4.1138      0.00000
    166       4.1267      0.00000
    167       4.2121      0.00000
    168       4.3923      0.00000
    169       4.6198      0.00000
    170       5.1046      0.00000
    171       5.7009      0.00000
    172       5.8608      0.00000
    173       6.0746      0.00000
    174       6.1391      0.00000
    175       6.3192      0.00000
    176       6.3981      0.00000
    177       6.5795      0.00000
    178       6.5970      0.00000
    179       6.7143      0.00000
    180       6.7668      0.00000
    181       6.8675      0.00000
    182       7.1122      0.00000
    183       7.1319      0.00000
    184       7.4109      0.00000
    185       7.4690      0.00000
    186       7.6087      0.00000
    187       7.7296      0.00000
    188       7.7435      0.00000
    189       7.8678      0.00000
    190       7.9223      0.00000
    191       8.0116      0.00000
    192       8.2316      0.00000
    193       8.2326      0.00000
    194       8.2645      0.00000
    195       8.3174      0.00000
    196       8.4373      0.00000
    197       8.5575      0.00000
    198       8.7072      0.00000
    199       8.7358      0.00000
    200       8.7644      0.00000
    201       8.9247      0.00000
    202       9.0865      0.00000
    203       9.2593      0.00000
    204       9.2757      0.00000
    205       9.2820      0.00000
    206       9.3812      0.00000
    207       9.4458      0.00000
    208       9.5986      0.00000
    209       9.7456      0.00000
    210       9.7479      0.00000
    211       9.7596      0.00000
    212       9.9032      0.00000
    213       9.9989      0.00000
    214      10.1726      0.00000
    215      10.1836      0.00000
    216      10.1925      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0430      2.00000
      2     -22.0047      2.00000
      3     -21.9827      2.00000
      4     -21.9604      2.00000
      5     -21.8558      2.00000
      6     -21.8533      2.00000
      7     -21.8352      2.00000
      8     -21.8279      2.00000
      9     -21.8056      2.00000
     10     -21.7989      2.00000
     11     -21.7809      2.00000
     12     -21.7699      2.00000
     13     -20.0558      2.00000
     14     -20.0369      2.00000
     15     -20.0337      2.00000
     16     -20.0323      2.00000
     17     -19.8035      2.00000
     18     -19.7601      2.00000
     19     -19.7127      2.00000
     20     -19.6908      2.00000
     21     -19.5780      2.00000
     22     -19.5601      2.00000
     23     -19.5491      2.00000
     24     -19.5398      2.00000
     25     -19.5138      2.00000
     26     -19.4887      2.00000
     27     -19.4732      2.00000
     28     -19.4699      2.00000
     29     -14.4869      2.00000
     30     -14.4669      2.00000
     31     -14.4644      2.00000
     32     -14.4629      2.00000
     33      -9.9213      2.00000
     34      -9.8918      2.00000
     35      -9.8392      2.00000
     36      -9.8107      2.00000
     37      -9.7192      2.00000
     38      -9.6561      2.00000
     39      -9.6427      2.00000
     40      -9.6171      2.00000
     41      -9.2393      2.00000
     42      -9.1817      2.00000
     43      -9.0568      2.00000
     44      -9.0243      2.00000
     45      -8.6187      2.00000
     46      -8.6063      2.00000
     47      -8.5918      2.00000
     48      -8.5802      2.00000
     49      -8.4781      2.00000
     50      -8.4188      2.00000
     51      -8.3027      2.00000
     52      -8.2608      2.00000
     53      -8.2444      2.00000
     54      -8.1928      2.00000
     55      -8.1120      2.00000
     56      -7.9645      2.00000
     57      -7.5916      2.00000
     58      -7.5275      2.00000
     59      -7.4514      2.00000
     60      -7.4191      2.00000
     61      -7.4181      2.00000
     62      -7.3906      2.00000
     63      -7.3868      2.00000
     64      -7.3541      2.00000
     65      -7.1482      2.00000
     66      -7.1313      2.00000
     67      -7.0818      2.00000
     68      -7.0602      2.00000
     69      -6.7831      2.00000
     70      -6.7301      2.00000
     71      -6.6840      2.00000
     72      -6.6365      2.00000
     73      -6.5876      2.00000
     74      -6.5615      2.00000
     75      -6.4217      2.00000
     76      -6.3948      2.00000
     77      -6.3055      2.00000
     78      -6.2460      2.00000
     79      -6.2124      2.00000
     80      -6.1381      2.00000
     81      -5.9825      2.00000
     82      -5.8485      2.00000
     83      -5.8419      2.00000
     84      -5.7275      2.00000
     85      -5.6908      2.00000
     86      -5.6158      2.00000
     87      -5.5831      2.00000
     88      -5.5573      2.00000
     89      -5.5076      2.00000
     90      -5.4912      2.00000
     91      -5.4293      2.00000
     92      -5.4169      2.00000
     93      -5.1955      2.00000
     94      -5.1627      2.00000
     95      -5.1486      2.00000
     96      -5.0755      2.00000
     97      -4.8643      2.00000
     98      -4.8109      2.00000
     99      -4.7858      2.00000
    100      -4.6894      2.00000
    101      -4.6788      2.00000
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    103      -4.6238      2.00000
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    105      -4.5645      2.00000
    106      -4.5110      2.00000
    107      -4.4942      2.00000
    108      -4.4368      2.00000
    109      -4.2501      2.00000
    110      -4.2286      2.00000
    111      -4.1591      2.00000
    112      -4.1435      2.00000
    113      -4.1037      2.00000
    114      -4.0445      2.00000
    115      -4.0237      2.00000
    116      -3.9776      2.00000
    117      -3.6298      2.00000
    118      -3.2876      2.00000
    119      -3.2710      2.00000
    120      -3.1063      2.00000
    121      -2.6440      2.00000
    122      -2.6419      2.00000
    123      -2.5916      2.00000
    124      -2.5390      2.00000
    125      -2.4780      2.00000
    126      -2.4314      2.00000
    127      -2.3996      2.00000
    128      -2.3956      2.00000
    129      -2.3094      2.00000
    130      -2.2698      2.00000
    131      -2.2402      2.00000
    132      -2.1996      2.00000
    133      -2.1924      2.00000
    134      -2.1636      2.00000
    135      -2.1445      2.00000
    136      -2.1195      2.00000
    137      -2.0765      2.00000
    138      -2.0125      2.00000
    139      -1.9746      2.00000
    140      -1.8593      2.00000
    141      -1.8542      2.00000
    142      -1.7261      2.00000
    143      -1.6647      2.00000
    144      -1.6584      2.00000
    145      -1.3646      2.00000
    146      -1.2938      2.00000
    147      -1.2861      2.00000
    148      -1.2703      2.00000
    149      -1.1883      2.00000
    150      -1.1804      2.00000
    151      -1.0928      2.00000
    152      -1.0389      2.00001
    153      -0.9930      2.00011
    154      -0.9057      2.00722
    155      -0.8495      2.04041
    156      -0.8222      2.06429
    157       3.6028      0.00000
    158       3.6739      0.00000
    159       3.7485      0.00000
    160       3.8154      0.00000
    161       3.8481      0.00000
    162       3.8721      0.00000
    163       3.9509      0.00000
    164       3.9863      0.00000
    165       4.0928      0.00000
    166       4.1534      0.00000
    167       4.2204      0.00000
    168       4.3342      0.00000
    169       4.8237      0.00000
    170       5.2868      0.00000
    171       5.2949      0.00000
    172       5.6493      0.00000
    173       6.0304      0.00000
    174       6.0913      0.00000
    175       6.2612      0.00000
    176       6.3016      0.00000
    177       6.5862      0.00000
    178       6.6043      0.00000
    179       6.7460      0.00000
    180       6.8538      0.00000
    181       6.9322      0.00000
    182       7.0511      0.00000
    183       7.1394      0.00000
    184       7.2959      0.00000
    185       7.4427      0.00000
    186       7.5848      0.00000
    187       7.6270      0.00000
    188       7.8738      0.00000
    189       7.9650      0.00000
    190       7.9947      0.00000
    191       8.1642      0.00000
    192       8.1964      0.00000
    193       8.3437      0.00000
    194       8.4223      0.00000
    195       8.4658      0.00000
    196       8.5280      0.00000
    197       8.6280      0.00000
    198       8.7004      0.00000
    199       8.7920      0.00000
    200       8.9018      0.00000
    201       9.0008      0.00000
    202       9.1241      0.00000
    203       9.1634      0.00000
    204       9.2243      0.00000
    205       9.2478      0.00000
    206       9.2990      0.00000
    207       9.3238      0.00000
    208       9.5402      0.00000
    209       9.6536      0.00000
    210       9.7175      0.00000
    211       9.9703      0.00000
    212      10.0212      0.00000
    213      10.0672      0.00000
    214      10.0989      0.00000
    215      10.1425      0.00000
    216      10.1591      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0387      2.00000
      2     -22.0116      2.00000
      3     -21.9329      2.00000
      4     -21.9311      2.00000
      5     -21.9005      2.00000
      6     -21.8928      2.00000
      7     -21.8273      2.00000
      8     -21.8222      2.00000
      9     -21.8065      2.00000
     10     -21.7982      2.00000
     11     -21.7883      2.00000
     12     -21.7724      2.00000
     13     -20.0544      2.00000
     14     -20.0353      2.00000
     15     -20.0321      2.00000
     16     -20.0318      2.00000
     17     -19.8129      2.00000
     18     -19.7779      2.00000
     19     -19.6553      2.00000
     20     -19.6462      2.00000
     21     -19.6375      2.00000
     22     -19.6319      2.00000
     23     -19.5341      2.00000
     24     -19.5267      2.00000
     25     -19.4987      2.00000
     26     -19.4775      2.00000
     27     -19.4731      2.00000
     28     -19.4694      2.00000
     29     -14.4868      2.00000
     30     -14.4668      2.00000
     31     -14.4643      2.00000
     32     -14.4629      2.00000
     33      -9.8459      2.00000
     34      -9.7950      2.00000
     35      -9.7741      2.00000
     36      -9.7053      2.00000
     37      -9.6741      2.00000
     38      -9.6388      2.00000
     39      -9.5740      2.00000
     40      -9.5261      2.00000
     41      -9.4223      2.00000
     42      -9.2922      2.00000
     43      -9.2450      2.00000
     44      -9.2046      2.00000
     45      -8.7110      2.00000
     46      -8.6995      2.00000
     47      -8.5837      2.00000
     48      -8.5761      2.00000
     49      -8.4458      2.00000
     50      -8.4300      2.00000
     51      -8.2692      2.00000
     52      -8.2588      2.00000
     53      -8.2129      2.00000
     54      -8.1854      2.00000
     55      -8.0549      2.00000
     56      -7.9381      2.00000
     57      -7.5538      2.00000
     58      -7.5184      2.00000
     59      -7.4893      2.00000
     60      -7.4628      2.00000
     61      -7.4224      2.00000
     62      -7.3782      2.00000
     63      -7.3584      2.00000
     64      -7.3416      2.00000
     65      -7.1068      2.00000
     66      -7.1009      2.00000
     67      -7.0771      2.00000
     68      -7.0391      2.00000
     69      -6.7305      2.00000
     70      -6.6745      2.00000
     71      -6.6702      2.00000
     72      -6.6209      2.00000
     73      -6.5952      2.00000
     74      -6.5832      2.00000
     75      -6.4885      2.00000
     76      -6.4863      2.00000
     77      -6.3044      2.00000
     78      -6.3007      2.00000
     79      -6.2247      2.00000
     80      -6.2180      2.00000
     81      -6.0016      2.00000
     82      -5.9199      2.00000
     83      -5.7781      2.00000
     84      -5.7514      2.00000
     85      -5.6534      2.00000
     86      -5.5924      2.00000
     87      -5.5794      2.00000
     88      -5.5470      2.00000
     89      -5.5109      2.00000
     90      -5.4607      2.00000
     91      -5.4111      2.00000
     92      -5.3725      2.00000
     93      -5.2141      2.00000
     94      -5.1986      2.00000
     95      -5.1011      2.00000
     96      -5.0975      2.00000
     97      -4.8517      2.00000
     98      -4.8305      2.00000
     99      -4.7708      2.00000
    100      -4.7226      2.00000
    101      -4.6757      2.00000
    102      -4.6620      2.00000
    103      -4.6119      2.00000
    104      -4.5607      2.00000
    105      -4.5473      2.00000
    106      -4.5118      2.00000
    107      -4.4846      2.00000
    108      -4.4485      2.00000
    109      -4.2612      2.00000
    110      -4.2401      2.00000
    111      -4.2059      2.00000
    112      -4.2022      2.00000
    113      -4.1593      2.00000
    114      -4.0602      2.00000
    115      -4.0581      2.00000
    116      -4.0015      2.00000
    117      -3.4904      2.00000
    118      -3.2122      2.00000
    119      -3.0640      2.00000
    120      -2.9915      2.00000
    121      -2.6180      2.00000
    122      -2.6119      2.00000
    123      -2.5431      2.00000
    124      -2.5334      2.00000
    125      -2.4463      2.00000
    126      -2.4228      2.00000
    127      -2.4089      2.00000
    128      -2.3026      2.00000
    129      -2.3013      2.00000
    130      -2.2632      2.00000
    131      -2.2493      2.00000
    132      -2.1936      2.00000
    133      -2.1833      2.00000
    134      -2.1640      2.00000
    135      -2.1164      2.00000
    136      -2.1039      2.00000
    137      -2.0167      2.00000
    138      -2.0158      2.00000
    139      -1.9454      2.00000
    140      -1.9205      2.00000
    141      -1.8355      2.00000
    142      -1.8173      2.00000
    143      -1.7736      2.00000
    144      -1.7209      2.00000
    145      -1.4765      2.00000
    146      -1.4470      2.00000
    147      -1.2750      2.00000
    148      -1.2669      2.00000
    149      -1.1781      2.00000
    150      -1.1461      2.00000
    151      -1.0654      2.00000
    152      -1.0284      2.00001
    153      -1.0065      2.00005
    154      -0.8846      2.01527
    155      -0.8644      2.02797
    156      -0.8231      2.06365
    157       3.5486      0.00000
    158       3.5730      0.00000
    159       3.7220      0.00000
    160       3.7604      0.00000
    161       3.8021      0.00000
    162       3.8613      0.00000
    163       3.9239      0.00000
    164       3.9600      0.00000
    165       4.1976      0.00000
    166       4.2071      0.00000
    167       4.2897      0.00000
    168       4.3682      0.00000
    169       4.9109      0.00000
    170       5.3495      0.00000
    171       5.5832      0.00000
    172       5.7679      0.00000
    173       6.0290      0.00000
    174       6.1444      0.00000
    175       6.1586      0.00000
    176       6.3167      0.00000
    177       6.3360      0.00000
    178       6.4104      0.00000
    179       6.5729      0.00000
    180       6.7100      0.00000
    181       6.9485      0.00000
    182       6.9754      0.00000
    183       7.1235      0.00000
    184       7.1964      0.00000
    185       7.6632      0.00000
    186       7.6811      0.00000
    187       7.8117      0.00000
    188       7.9209      0.00000
    189       7.9338      0.00000
    190       8.0562      0.00000
    191       8.0906      0.00000
    192       8.1274      0.00000
    193       8.2231      0.00000
    194       8.2384      0.00000
    195       8.3922      0.00000
    196       8.5062      0.00000
    197       8.5413      0.00000
    198       8.6674      0.00000
    199       8.8134      0.00000
    200       8.8999      0.00000
    201       8.9008      0.00000
    202       9.0853      0.00000
    203       9.1817      0.00000
    204       9.2045      0.00000
    205       9.2533      0.00000
    206       9.4720      0.00000
    207       9.5548      0.00000
    208       9.6833      0.00000
    209       9.7508      0.00000
    210       9.8064      0.00000
    211       9.8852      0.00000
    212       9.9231      0.00000
    213       9.9905      0.00000
    214      10.0902      0.00000
    215      10.1269      0.00000
    216      10.2167      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0168      2.00000
      2     -21.9936      2.00000
      3     -21.9660      2.00000
      4     -21.9526      2.00000
      5     -21.8779      2.00000
      6     -21.8753      2.00000
      7     -21.8411      2.00000
      8     -21.8349      2.00000
      9     -21.8112      2.00000
     10     -21.8000      2.00000
     11     -21.7836      2.00000
     12     -21.7747      2.00000
     13     -20.0541      2.00000
     14     -20.0344      2.00000
     15     -20.0328      2.00000
     16     -20.0316      2.00000
     17     -19.7779      2.00000
     18     -19.7490      2.00000
     19     -19.6998      2.00000
     20     -19.6826      2.00000
     21     -19.6020      2.00000
     22     -19.6010      2.00000
     23     -19.5462      2.00000
     24     -19.5430      2.00000
     25     -19.5060      2.00000
     26     -19.4995      2.00000
     27     -19.4686      2.00000
     28     -19.4620      2.00000
     29     -14.4866      2.00000
     30     -14.4658      2.00000
     31     -14.4643      2.00000
     32     -14.4636      2.00000
     33      -9.8361      2.00000
     34      -9.8058      2.00000
     35      -9.7553      2.00000
     36      -9.7153      2.00000
     37      -9.6383      2.00000
     38      -9.6270      2.00000
     39      -9.5853      2.00000
     40      -9.5590      2.00000
     41      -9.3850      2.00000
     42      -9.2988      2.00000
     43      -9.2660      2.00000
     44      -9.2208      2.00000
     45      -8.7181      2.00000
     46      -8.7126      2.00000
     47      -8.5866      2.00000
     48      -8.5810      2.00000
     49      -8.4120      2.00000
     50      -8.3603      2.00000
     51      -8.3043      2.00000
     52      -8.2803      2.00000
     53      -8.2131      2.00000
     54      -8.1345      2.00000
     55      -8.1153      2.00000
     56      -7.9880      2.00000
     57      -7.5382      2.00000
     58      -7.5191      2.00000
     59      -7.4933      2.00000
     60      -7.4692      2.00000
     61      -7.3979      2.00000
     62      -7.3755      2.00000
     63      -7.3627      2.00000
     64      -7.3448      2.00000
     65      -7.1015      2.00000
     66      -7.0967      2.00000
     67      -7.0761      2.00000
     68      -7.0493      2.00000
     69      -6.7516      2.00000
     70      -6.6885      2.00000
     71      -6.6776      2.00000
     72      -6.6440      2.00000
     73      -6.5745      2.00000
     74      -6.5530      2.00000
     75      -6.4758      2.00000
     76      -6.4290      2.00000
     77      -6.3228      2.00000
     78      -6.3082      2.00000
     79      -6.2446      2.00000
     80      -6.2012      2.00000
     81      -5.9879      2.00000
     82      -5.9262      2.00000
     83      -5.8109      2.00000
     84      -5.7788      2.00000
     85      -5.6409      2.00000
     86      -5.6083      2.00000
     87      -5.5736      2.00000
     88      -5.5392      2.00000
     89      -5.5033      2.00000
     90      -5.4851      2.00000
     91      -5.4174      2.00000
     92      -5.3644      2.00000
     93      -5.2250      2.00000
     94      -5.1670      2.00000
     95      -5.1201      2.00000
     96      -5.1049      2.00000
     97      -4.8876      2.00000
     98      -4.8294      2.00000
     99      -4.7754      2.00000
    100      -4.7381      2.00000
    101      -4.6961      2.00000
    102      -4.6687      2.00000
    103      -4.6251      2.00000
    104      -4.6122      2.00000
    105      -4.5829      2.00000
    106      -4.5131      2.00000
    107      -4.4621      2.00000
    108      -4.4256      2.00000
    109      -4.2653      2.00000
    110      -4.2474      2.00000
    111      -4.2402      2.00000
    112      -4.2163      2.00000
    113      -4.1152      2.00000
    114      -4.0412      2.00000
    115      -4.0110      2.00000
    116      -3.8809      2.00000
    117      -3.3340      2.00000
    118      -3.1305      2.00000
    119      -2.9350      2.00000
    120      -2.8803      2.00000
    121      -2.8036      2.00000
    122      -2.7637      2.00000
    123      -2.6219      2.00000
    124      -2.5357      2.00000
    125      -2.4774      2.00000
    126      -2.4229      2.00000
    127      -2.3657      2.00000
    128      -2.3334      2.00000
    129      -2.2974      2.00000
    130      -2.2728      2.00000
    131      -2.2428      2.00000
    132      -2.2119      2.00000
    133      -2.1742      2.00000
    134      -2.1119      2.00000
    135      -2.0779      2.00000
    136      -2.0480      2.00000
    137      -2.0125      2.00000
    138      -1.9903      2.00000
    139      -1.9602      2.00000
    140      -1.9284      2.00000
    141      -1.8608      2.00000
    142      -1.7998      2.00000
    143      -1.7533      2.00000
    144      -1.7379      2.00000
    145      -1.4820      2.00000
    146      -1.4484      2.00000
    147      -1.3470      2.00000
    148      -1.2884      2.00000
    149      -1.2338      2.00000
    150      -1.1691      2.00000
    151      -1.1342      2.00000
    152      -1.1048      2.00000
    153      -0.9577      2.00072
    154      -0.8917      2.01201
    155      -0.8306      2.05758
    156      -0.7735      2.02375
    157       3.5956      0.00000
    158       3.6413      0.00000
    159       3.7019      0.00000
    160       3.7620      0.00000
    161       3.8257      0.00000
    162       3.8758      0.00000
    163       3.9058      0.00000
    164       3.9491      0.00000
    165       4.1314      0.00000
    166       4.2150      0.00000
    167       4.2623      0.00000
    168       4.3321      0.00000
    169       5.0681      0.00000
    170       5.4357      0.00000
    171       5.5029      0.00000
    172       5.7117      0.00000
    173       5.8473      0.00000
    174       5.9910      0.00000
    175       6.0463      0.00000
    176       6.1669      0.00000
    177       6.3456      0.00000
    178       6.3970      0.00000
    179       6.4613      0.00000
    180       6.6031      0.00000
    181       7.0558      0.00000
    182       7.1062      0.00000
    183       7.2689      0.00000
    184       7.3397      0.00000
    185       7.6644      0.00000
    186       7.7636      0.00000
    187       7.8535      0.00000
    188       7.9511      0.00000
    189       8.0370      0.00000
    190       8.0682      0.00000
    191       8.1408      0.00000
    192       8.2209      0.00000
    193       8.3407      0.00000
    194       8.3690      0.00000
    195       8.4286      0.00000
    196       8.4800      0.00000
    197       8.6124      0.00000
    198       8.6646      0.00000
    199       8.8260      0.00000
    200       8.9456      0.00000
    201       9.0511      0.00000
    202       9.1147      0.00000
    203       9.1685      0.00000
    204       9.2749      0.00000
    205       9.3033      0.00000
    206       9.4136      0.00000
    207       9.5106      0.00000
    208       9.5716      0.00000
    209       9.6635      0.00000
    210       9.7468      0.00000
    211       9.8157      0.00000
    212       9.8984      0.00000
    213       9.9886      0.00000
    214      10.0330      0.00000
    215      10.1090      0.00000
    216      10.1528      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0430      2.00000
      2     -22.0048      2.00000
      3     -21.9827      2.00000
      4     -21.9604      2.00000
      5     -21.8559      2.00000
      6     -21.8533      2.00000
      7     -21.8350      2.00000
      8     -21.8281      2.00000
      9     -21.8055      2.00000
     10     -21.7990      2.00000
     11     -21.7809      2.00000
     12     -21.7699      2.00000
     13     -20.0557      2.00000
     14     -20.0372      2.00000
     15     -20.0336      2.00000
     16     -20.0321      2.00000
     17     -19.8035      2.00000
     18     -19.7601      2.00000
     19     -19.7126      2.00000
     20     -19.6908      2.00000
     21     -19.5780      2.00000
     22     -19.5601      2.00000
     23     -19.5492      2.00000
     24     -19.5397      2.00000
     25     -19.5137      2.00000
     26     -19.4888      2.00000
     27     -19.4731      2.00000
     28     -19.4699      2.00000
     29     -14.4869      2.00000
     30     -14.4669      2.00000
     31     -14.4644      2.00000
     32     -14.4629      2.00000
     33      -9.9214      2.00000
     34      -9.8914      2.00000
     35      -9.8397      2.00000
     36      -9.8105      2.00000
     37      -9.7194      2.00000
     38      -9.6558      2.00000
     39      -9.6427      2.00000
     40      -9.6173      2.00000
     41      -9.2395      2.00000
     42      -9.1814      2.00000
     43      -9.0570      2.00000
     44      -9.0242      2.00000
     45      -8.6190      2.00000
     46      -8.6057      2.00000
     47      -8.5915      2.00000
     48      -8.5807      2.00000
     49      -8.4794      2.00000
     50      -8.4172      2.00000
     51      -8.3018      2.00000
     52      -8.2626      2.00000
     53      -8.2457      2.00000
     54      -8.1915      2.00000
     55      -8.1112      2.00000
     56      -7.9649      2.00000
     57      -7.5918      2.00000
     58      -7.5272      2.00000
     59      -7.4517      2.00000
     60      -7.4187      2.00000
     61      -7.4180      2.00000
     62      -7.3907      2.00000
     63      -7.3869      2.00000
     64      -7.3542      2.00000
     65      -7.1458      2.00000
     66      -7.1331      2.00000
     67      -7.0835      2.00000
     68      -7.0589      2.00000
     69      -6.7834      2.00000
     70      -6.7298      2.00000
     71      -6.6843      2.00000
     72      -6.6358      2.00000
     73      -6.5882      2.00000
     74      -6.5620      2.00000
     75      -6.4212      2.00000
     76      -6.3945      2.00000
     77      -6.3058      2.00000
     78      -6.2459      2.00000
     79      -6.2122      2.00000
     80      -6.1383      2.00000
     81      -5.9823      2.00000
     82      -5.8487      2.00000
     83      -5.8421      2.00000
     84      -5.7269      2.00000
     85      -5.6910      2.00000
     86      -5.6163      2.00000
     87      -5.5829      2.00000
     88      -5.5569      2.00000
     89      -5.5077      2.00000
     90      -5.4910      2.00000
     91      -5.4288      2.00000
     92      -5.4176      2.00000
     93      -5.1952      2.00000
     94      -5.1626      2.00000
     95      -5.1485      2.00000
     96      -5.0761      2.00000
     97      -4.8645      2.00000
     98      -4.8106      2.00000
     99      -4.7855      2.00000
    100      -4.6894      2.00000
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    108      -4.4368      2.00000
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    110      -4.2284      2.00000
    111      -4.1592      2.00000
    112      -4.1434      2.00000
    113      -4.1036      2.00000
    114      -4.0448      2.00000
    115      -4.0235      2.00000
    116      -3.9778      2.00000
    117      -3.6296      2.00000
    118      -3.2878      2.00000
    119      -3.2711      2.00000
    120      -3.1063      2.00000
    121      -2.6440      2.00000
    122      -2.6417      2.00000
    123      -2.5916      2.00000
    124      -2.5392      2.00000
    125      -2.4776      2.00000
    126      -2.4315      2.00000
    127      -2.4001      2.00000
    128      -2.3954      2.00000
    129      -2.3087      2.00000
    130      -2.2703      2.00000
    131      -2.2410      2.00000
    132      -2.1995      2.00000
    133      -2.1928      2.00000
    134      -2.1629      2.00000
    135      -2.1443      2.00000
    136      -2.1192      2.00000
    137      -2.0759      2.00000
    138      -2.0130      2.00000
    139      -1.9747      2.00000
    140      -1.8593      2.00000
    141      -1.8548      2.00000
    142      -1.7262      2.00000
    143      -1.6640      2.00000
    144      -1.6587      2.00000
    145      -1.3647      2.00000
    146      -1.2939      2.00000
    147      -1.2860      2.00000
    148      -1.2708      2.00000
    149      -1.1878      2.00000
    150      -1.1801      2.00000
    151      -1.0927      2.00000
    152      -1.0390      2.00001
    153      -0.9933      2.00010
    154      -0.9057      2.00723
    155      -0.8494      2.04048
    156      -0.8222      2.06428
    157       3.6028      0.00000
    158       3.6740      0.00000
    159       3.7486      0.00000
    160       3.8152      0.00000
    161       3.8482      0.00000
    162       3.8720      0.00000
    163       3.9511      0.00000
    164       3.9861      0.00000
    165       4.0927      0.00000
    166       4.1534      0.00000
    167       4.2205      0.00000
    168       4.3342      0.00000
    169       4.8237      0.00000
    170       5.2867      0.00000
    171       5.2949      0.00000
    172       5.6492      0.00000
    173       6.0297      0.00000
    174       6.0916      0.00000
    175       6.2621      0.00000
    176       6.3021      0.00000
    177       6.5862      0.00000
    178       6.6034      0.00000
    179       6.7454      0.00000
    180       6.8537      0.00000
    181       6.9324      0.00000
    182       7.0516      0.00000
    183       7.1396      0.00000
    184       7.2958      0.00000
    185       7.4429      0.00000
    186       7.5845      0.00000
    187       7.6260      0.00000
    188       7.8731      0.00000
    189       7.9665      0.00000
    190       7.9950      0.00000
    191       8.1631      0.00000
    192       8.1971      0.00000
    193       8.3434      0.00000
    194       8.4217      0.00000
    195       8.4649      0.00000
    196       8.5296      0.00000
    197       8.6286      0.00000
    198       8.7010      0.00000
    199       8.7904      0.00000
    200       8.9028      0.00000
    201       9.0032      0.00000
    202       9.1245      0.00000
    203       9.1621      0.00000
    204       9.2232      0.00000
    205       9.2480      0.00000
    206       9.2974      0.00000
    207       9.3243      0.00000
    208       9.5390      0.00000
    209       9.6558      0.00000
    210       9.7178      0.00000
    211       9.9642      0.00000
    212      10.0198      0.00000
    213      10.0681      0.00000
    214      10.1007      0.00000
    215      10.1437      0.00000
    216      10.1605      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0169      2.00000
      2     -21.9935      2.00000
      3     -21.9660      2.00000
      4     -21.9524      2.00000
      5     -21.8783      2.00000
      6     -21.8753      2.00000
      7     -21.8412      2.00000
      8     -21.8344      2.00000
      9     -21.8114      2.00000
     10     -21.8000      2.00000
     11     -21.7846      2.00000
     12     -21.7739      2.00000
     13     -20.0542      2.00000
     14     -20.0347      2.00000
     15     -20.0325      2.00000
     16     -20.0316      2.00000
     17     -19.7780      2.00000
     18     -19.7489      2.00000
     19     -19.6999      2.00000
     20     -19.6824      2.00000
     21     -19.6019      2.00000
     22     -19.6013      2.00000
     23     -19.5462      2.00000
     24     -19.5433      2.00000
     25     -19.5057      2.00000
     26     -19.4996      2.00000
     27     -19.4675      2.00000
     28     -19.4631      2.00000
     29     -14.4866      2.00000
     30     -14.4657      2.00000
     31     -14.4644      2.00000
     32     -14.4636      2.00000
     33      -9.8364      2.00000
     34      -9.8055      2.00000
     35      -9.7557      2.00000
     36      -9.7147      2.00000
     37      -9.6383      2.00000
     38      -9.6273      2.00000
     39      -9.5856      2.00000
     40      -9.5587      2.00000
     41      -9.3850      2.00000
     42      -9.2989      2.00000
     43      -9.2660      2.00000
     44      -9.2207      2.00000
     45      -8.7239      2.00000
     46      -8.7064      2.00000
     47      -8.5908      2.00000
     48      -8.5765      2.00000
     49      -8.4128      2.00000
     50      -8.3615      2.00000
     51      -8.3032      2.00000
     52      -8.2805      2.00000
     53      -8.2123      2.00000
     54      -8.1350      2.00000
     55      -8.1162      2.00000
     56      -7.9864      2.00000
     57      -7.5395      2.00000
     58      -7.5190      2.00000
     59      -7.4926      2.00000
     60      -7.4698      2.00000
     61      -7.3992      2.00000
     62      -7.3743      2.00000
     63      -7.3629      2.00000
     64      -7.3443      2.00000
     65      -7.0985      2.00000
     66      -7.0921      2.00000
     67      -7.0851      2.00000
     68      -7.0479      2.00000
     69      -6.7523      2.00000
     70      -6.6868      2.00000
     71      -6.6783      2.00000
     72      -6.6444      2.00000
     73      -6.5740      2.00000
     74      -6.5535      2.00000
     75      -6.4761      2.00000
     76      -6.4281      2.00000
     77      -6.3222      2.00000
     78      -6.3082      2.00000
     79      -6.2450      2.00000
     80      -6.2020      2.00000
     81      -5.9881      2.00000
     82      -5.9258      2.00000
     83      -5.8112      2.00000
     84      -5.7787      2.00000
     85      -5.6413      2.00000
     86      -5.6079      2.00000
     87      -5.5737      2.00000
     88      -5.5395      2.00000
     89      -5.5033      2.00000
     90      -5.4846      2.00000
     91      -5.4166      2.00000
     92      -5.3655      2.00000
     93      -5.2258      2.00000
     94      -5.1638      2.00000
     95      -5.1202      2.00000
     96      -5.1061      2.00000
     97      -4.8885      2.00000
     98      -4.8294      2.00000
     99      -4.7758      2.00000
    100      -4.7378      2.00000
    101      -4.6961      2.00000
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    105      -4.5828      2.00000
    106      -4.5134      2.00000
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    109      -4.2653      2.00000
    110      -4.2478      2.00000
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    113      -4.1149      2.00000
    114      -4.0406      2.00000
    115      -4.0106      2.00000
    116      -3.8811      2.00000
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    119      -2.9349      2.00000
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    149      -1.2327      2.00000
    150      -1.1702      2.00000
    151      -1.1338      2.00000
    152      -1.1060      2.00000
    153      -0.9554      2.00081
    154      -0.8928      2.01158
    155      -0.8295      2.05852
    156      -0.7745      2.02730
    157       3.5959      0.00000
    158       3.6407      0.00000
    159       3.7019      0.00000
    160       3.7618      0.00000
    161       3.8266      0.00000
    162       3.8754      0.00000
    163       3.9057      0.00000
    164       3.9490      0.00000
    165       4.1313      0.00000
    166       4.2149      0.00000
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    168       4.3320      0.00000
    169       5.0683      0.00000
    170       5.4352      0.00000
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    172       5.7115      0.00000
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    174       5.9913      0.00000
    175       6.0469      0.00000
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    177       6.3457      0.00000
    178       6.3971      0.00000
    179       6.4607      0.00000
    180       6.6039      0.00000
    181       7.0563      0.00000
    182       7.1064      0.00000
    183       7.2682      0.00000
    184       7.3395      0.00000
    185       7.6649      0.00000
    186       7.7624      0.00000
    187       7.8535      0.00000
    188       7.9508      0.00000
    189       8.0374      0.00000
    190       8.0698      0.00000
    191       8.1406      0.00000
    192       8.2205      0.00000
    193       8.3408      0.00000
    194       8.3698      0.00000
    195       8.4279      0.00000
    196       8.4784      0.00000
    197       8.6134      0.00000
    198       8.6644      0.00000
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    200       8.9435      0.00000
    201       9.0515      0.00000
    202       9.1150      0.00000
    203       9.1676      0.00000
    204       9.2751      0.00000
    205       9.3041      0.00000
    206       9.4125      0.00000
    207       9.5129      0.00000
    208       9.5718      0.00000
    209       9.6621      0.00000
    210       9.7460      0.00000
    211       9.8148      0.00000
    212       9.9005      0.00000
    213       9.9867      0.00000
    214      10.0327      0.00000
    215      10.1100      0.00000
    216      10.1524      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0386      2.00000
      2     -22.0119      2.00000
      3     -21.9329      2.00000
      4     -21.9311      2.00000
      5     -21.8993      2.00000
      6     -21.8937      2.00000
      7     -21.8297      2.00000
      8     -21.8213      2.00000
      9     -21.8039      2.00000
     10     -21.7992      2.00000
     11     -21.7884      2.00000
     12     -21.7728      2.00000
     13     -20.0544      2.00000
     14     -20.0350      2.00000
     15     -20.0324      2.00000
     16     -20.0318      2.00000
     17     -19.8127      2.00000
     18     -19.7782      2.00000
     19     -19.6546      2.00000
     20     -19.6463      2.00000
     21     -19.6369      2.00000
     22     -19.6328      2.00000
     23     -19.5325      2.00000
     24     -19.5298      2.00000
     25     -19.4963      2.00000
     26     -19.4780      2.00000
     27     -19.4731      2.00000
     28     -19.4700      2.00000
     29     -14.4868      2.00000
     30     -14.4668      2.00000
     31     -14.4643      2.00000
     32     -14.4629      2.00000
     33      -9.8451      2.00000
     34      -9.7948      2.00000
     35      -9.7753      2.00000
     36      -9.7061      2.00000
     37      -9.6748      2.00000
     38      -9.6376      2.00000
     39      -9.5725      2.00000
     40      -9.5267      2.00000
     41      -9.4224      2.00000
     42      -9.2925      2.00000
     43      -9.2454      2.00000
     44      -9.2043      2.00000
     45      -8.7111      2.00000
     46      -8.6992      2.00000
     47      -8.5843      2.00000
     48      -8.5760      2.00000
     49      -8.4453      2.00000
     50      -8.4302      2.00000
     51      -8.2658      2.00000
     52      -8.2604      2.00000
     53      -8.2154      2.00000
     54      -8.1853      2.00000
     55      -8.0542      2.00000
     56      -7.9383      2.00000
     57      -7.5540      2.00000
     58      -7.5182      2.00000
     59      -7.4889      2.00000
     60      -7.4625      2.00000
     61      -7.4222      2.00000
     62      -7.3793      2.00000
     63      -7.3582      2.00000
     64      -7.3415      2.00000
     65      -7.1095      2.00000
     66      -7.0999      2.00000
     67      -7.0735      2.00000
     68      -7.0411      2.00000
     69      -6.7300      2.00000
     70      -6.6749      2.00000
     71      -6.6699      2.00000
     72      -6.6211      2.00000
     73      -6.5954      2.00000
     74      -6.5839      2.00000
     75      -6.4879      2.00000
     76      -6.4858      2.00000
     77      -6.3049      2.00000
     78      -6.3001      2.00000
     79      -6.2249      2.00000
     80      -6.2180      2.00000
     81      -6.0016      2.00000
     82      -5.9204      2.00000
     83      -5.7777      2.00000
     84      -5.7514      2.00000
     85      -5.6540      2.00000
     86      -5.5919      2.00000
     87      -5.5798      2.00000
     88      -5.5468      2.00000
     89      -5.5105      2.00000
     90      -5.4609      2.00000
     91      -5.4112      2.00000
     92      -5.3723      2.00000
     93      -5.2142      2.00000
     94      -5.1981      2.00000
     95      -5.1014      2.00000
     96      -5.0979      2.00000
     97      -4.8516      2.00000
     98      -4.8303      2.00000
     99      -4.7707      2.00000
    100      -4.7228      2.00000
    101      -4.6759      2.00000
    102      -4.6622      2.00000
    103      -4.6116      2.00000
    104      -4.5608      2.00000
    105      -4.5473      2.00000
    106      -4.5118      2.00000
    107      -4.4845      2.00000
    108      -4.4485      2.00000
    109      -4.2612      2.00000
    110      -4.2403      2.00000
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    114      -4.0600      2.00000
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    116      -4.0018      2.00000
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    120      -2.9914      2.00000
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    122      -2.6122      2.00000
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    124      -2.5336      2.00000
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    126      -2.4223      2.00000
    127      -2.4089      2.00000
    128      -2.3026      2.00000
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    131      -2.2489      2.00000
    132      -2.1939      2.00000
    133      -2.1831      2.00000
    134      -2.1643      2.00000
    135      -2.1164      2.00000
    136      -2.1040      2.00000
    137      -2.0168      2.00000
    138      -2.0155      2.00000
    139      -1.9462      2.00000
    140      -1.9199      2.00000
    141      -1.8350      2.00000
    142      -1.8174      2.00000
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    144      -1.7213      2.00000
    145      -1.4764      2.00000
    146      -1.4472      2.00000
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    148      -1.2671      2.00000
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    150      -1.1455      2.00000
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    152      -1.0287      2.00001
    153      -1.0070      2.00005
    154      -0.8844      2.01536
    155      -0.8640      2.02825
    156      -0.8233      2.06345
    157       3.5485      0.00000
    158       3.5731      0.00000
    159       3.7216      0.00000
    160       3.7607      0.00000
    161       3.8026      0.00000
    162       3.8609      0.00000
    163       3.9239      0.00000
    164       3.9599      0.00000
    165       4.1968      0.00000
    166       4.2076      0.00000
    167       4.2904      0.00000
    168       4.3677      0.00000
    169       4.9109      0.00000
    170       5.3498      0.00000
    171       5.5835      0.00000
    172       5.7675      0.00000
    173       6.0285      0.00000
    174       6.1446      0.00000
    175       6.1576      0.00000
    176       6.3173      0.00000
    177       6.3365      0.00000
    178       6.4114      0.00000
    179       6.5721      0.00000
    180       6.7095      0.00000
    181       6.9494      0.00000
    182       6.9756      0.00000
    183       7.1232      0.00000
    184       7.1962      0.00000
    185       7.6629      0.00000
    186       7.6811      0.00000
    187       7.8113      0.00000
    188       7.9212      0.00000
    189       7.9331      0.00000
    190       8.0559      0.00000
    191       8.0913      0.00000
    192       8.1284      0.00000
    193       8.2215      0.00000
    194       8.2393      0.00000
    195       8.3933      0.00000
    196       8.5051      0.00000
    197       8.5411      0.00000
    198       8.6677      0.00000
    199       8.8139      0.00000
    200       8.8987      0.00000
    201       8.9029      0.00000
    202       9.0839      0.00000
    203       9.1812      0.00000
    204       9.2050      0.00000
    205       9.2538      0.00000
    206       9.4717      0.00000
    207       9.5539      0.00000
    208       9.6824      0.00000
    209       9.7522      0.00000
    210       9.8045      0.00000
    211       9.8874      0.00000
    212       9.9233      0.00000
    213       9.9920      0.00000
    214      10.0906      0.00000
    215      10.1246      0.00000
    216      10.2179      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0168      2.00000
      2     -21.9938      2.00000
      3     -21.9657      2.00000
      4     -21.9525      2.00000
      5     -21.8777      2.00000
      6     -21.8756      2.00000
      7     -21.8423      2.00000
      8     -21.8338      2.00000
      9     -21.8110      2.00000
     10     -21.7998      2.00000
     11     -21.7849      2.00000
     12     -21.7738      2.00000
     13     -20.0542      2.00000
     14     -20.0342      2.00000
     15     -20.0327      2.00000
     16     -20.0318      2.00000
     17     -19.7778      2.00000
     18     -19.7493      2.00000
     19     -19.6995      2.00000
     20     -19.6826      2.00000
     21     -19.6027      2.00000
     22     -19.6004      2.00000
     23     -19.5472      2.00000
     24     -19.5426      2.00000
     25     -19.5045      2.00000
     26     -19.5006      2.00000
     27     -19.4675      2.00000
     28     -19.4631      2.00000
     29     -14.4866      2.00000
     30     -14.4658      2.00000
     31     -14.4643      2.00000
     32     -14.4637      2.00000
     33      -9.8353      2.00000
     34      -9.8059      2.00000
     35      -9.7569      2.00000
     36      -9.7156      2.00000
     37      -9.6380      2.00000
     38      -9.6262      2.00000
     39      -9.5847      2.00000
     40      -9.5592      2.00000
     41      -9.3849      2.00000
     42      -9.2994      2.00000
     43      -9.2662      2.00000
     44      -9.2205      2.00000
     45      -8.7241      2.00000
     46      -8.7063      2.00000
     47      -8.5908      2.00000
     48      -8.5762      2.00000
     49      -8.4128      2.00000
     50      -8.3629      2.00000
     51      -8.3041      2.00000
     52      -8.2778      2.00000
     53      -8.2115      2.00000
     54      -8.1395      2.00000
     55      -8.1131      2.00000
     56      -7.9866      2.00000
     57      -7.5393      2.00000
     58      -7.5189      2.00000
     59      -7.4926      2.00000
     60      -7.4698      2.00000
     61      -7.3985      2.00000
     62      -7.3758      2.00000
     63      -7.3620      2.00000
     64      -7.3446      2.00000
     65      -7.1067      2.00000
     66      -7.0906      2.00000
     67      -7.0761      2.00000
     68      -7.0505      2.00000
     69      -6.7521      2.00000
     70      -6.6879      2.00000
     71      -6.6771      2.00000
     72      -6.6441      2.00000
     73      -6.5731      2.00000
     74      -6.5544      2.00000
     75      -6.4764      2.00000
     76      -6.4282      2.00000
     77      -6.3215      2.00000
     78      -6.3087      2.00000
     79      -6.2452      2.00000
     80      -6.2017      2.00000
     81      -5.9884      2.00000
     82      -5.9262      2.00000
     83      -5.8103      2.00000
     84      -5.7785      2.00000
     85      -5.6415      2.00000
     86      -5.6087      2.00000
     87      -5.5739      2.00000
     88      -5.5393      2.00000
     89      -5.5026      2.00000
     90      -5.4850      2.00000
     91      -5.4173      2.00000
     92      -5.3648      2.00000
     93      -5.2242      2.00000
     94      -5.1656      2.00000
     95      -5.1211      2.00000
     96      -5.1053      2.00000
     97      -4.8881      2.00000
     98      -4.8293      2.00000
     99      -4.7762      2.00000
    100      -4.7378      2.00000
    101      -4.6963      2.00000
    102      -4.6687      2.00000
    103      -4.6243      2.00000
    104      -4.6123      2.00000
    105      -4.5830      2.00000
    106      -4.5132      2.00000
    107      -4.4620      2.00000
    108      -4.4254      2.00000
    109      -4.2656      2.00000
    110      -4.2477      2.00000
    111      -4.2404      2.00000
    112      -4.2160      2.00000
    113      -4.1150      2.00000
    114      -4.0404      2.00000
    115      -4.0107      2.00000
    116      -3.8812      2.00000
    117      -3.3342      2.00000
    118      -3.1303      2.00000
    119      -2.9350      2.00000
    120      -2.8804      2.00000
    121      -2.8045      2.00000
    122      -2.7641      2.00000
    123      -2.6219      2.00000
    124      -2.5354      2.00000
    125      -2.4778      2.00000
    126      -2.4229      2.00000
    127      -2.3652      2.00000
    128      -2.3328      2.00000
    129      -2.2972      2.00000
    130      -2.2727      2.00000
    131      -2.2429      2.00000
    132      -2.2121      2.00000
    133      -2.1737      2.00000
    134      -2.1116      2.00000
    135      -2.0776      2.00000
    136      -2.0482      2.00000
    137      -2.0130      2.00000
    138      -1.9902      2.00000
    139      -1.9594      2.00000
    140      -1.9284      2.00000
    141      -1.8612      2.00000
    142      -1.7991      2.00000
    143      -1.7545      2.00000
    144      -1.7382      2.00000
    145      -1.4824      2.00000
    146      -1.4482      2.00000
    147      -1.3479      2.00000
    148      -1.2877      2.00000
    149      -1.2331      2.00000
    150      -1.1689      2.00000
    151      -1.1354      2.00000
    152      -1.1059      2.00000
    153      -0.9554      2.00081
    154      -0.8925      2.01170
    155      -0.8295      2.05851
    156      -0.7745      2.02731
    157       3.5959      0.00000
    158       3.6406      0.00000
    159       3.7020      0.00000
    160       3.7620      0.00000
    161       3.8268      0.00000
    162       3.8761      0.00000
    163       3.9054      0.00000
    164       3.9481      0.00000
    165       4.1308      0.00000
    166       4.2165      0.00000
    167       4.2623      0.00000
    168       4.3314      0.00000
    169       5.0683      0.00000
    170       5.4352      0.00000
    171       5.5036      0.00000
    172       5.7118      0.00000
    173       5.8471      0.00000
    174       5.9902      0.00000
    175       6.0465      0.00000
    176       6.1664      0.00000
    177       6.3462      0.00000
    178       6.3969      0.00000
    179       6.4618      0.00000
    180       6.6035      0.00000
    181       7.0553      0.00000
    182       7.1063      0.00000
    183       7.2678      0.00000
    184       7.3412      0.00000
    185       7.6648      0.00000
    186       7.7624      0.00000
    187       7.8526      0.00000
    188       7.9520      0.00000
    189       8.0368      0.00000
    190       8.0694      0.00000
    191       8.1403      0.00000
    192       8.2212      0.00000
    193       8.3402      0.00000
    194       8.3691      0.00000
    195       8.4287      0.00000
    196       8.4794      0.00000
    197       8.6124      0.00000
    198       8.6658      0.00000
    199       8.8273      0.00000
    200       8.9424      0.00000
    201       9.0515      0.00000
    202       9.1139      0.00000
    203       9.1683      0.00000
    204       9.2748      0.00000
    205       9.3044      0.00000
    206       9.4133      0.00000
    207       9.5108      0.00000
    208       9.5718      0.00000
    209       9.6633      0.00000
    210       9.7478      0.00000
    211       9.8162      0.00000
    212       9.8991      0.00000
    213       9.9884      0.00000
    214      10.0333      0.00000
    215      10.1096      0.00000
    216      10.1511      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0167      2.00000
      2     -21.9939      2.00000
      3     -21.9657      2.00000
      4     -21.9526      2.00000
      5     -21.8774      2.00000
      6     -21.8755      2.00000
      7     -21.8424      2.00000
      8     -21.8343      2.00000
      9     -21.8104      2.00000
     10     -21.8003      2.00000
     11     -21.7839      2.00000
     12     -21.7746      2.00000
     13     -20.0542      2.00000
     14     -20.0343      2.00000
     15     -20.0328      2.00000
     16     -20.0317      2.00000
     17     -19.7777      2.00000
     18     -19.7494      2.00000
     19     -19.6993      2.00000
     20     -19.6828      2.00000
     21     -19.6025      2.00000
     22     -19.6004      2.00000
     23     -19.5471      2.00000
     24     -19.5425      2.00000
     25     -19.5049      2.00000
     26     -19.5003      2.00000
     27     -19.4686      2.00000
     28     -19.4621      2.00000
     29     -14.4866      2.00000
     30     -14.4658      2.00000
     31     -14.4643      2.00000
     32     -14.4637      2.00000
     33      -9.8353      2.00000
     34      -9.8055      2.00000
     35      -9.7576      2.00000
     36      -9.7152      2.00000
     37      -9.6387      2.00000
     38      -9.6260      2.00000
     39      -9.5841      2.00000
     40      -9.5594      2.00000
     41      -9.3850      2.00000
     42      -9.2989      2.00000
     43      -9.2665      2.00000
     44      -9.2205      2.00000
     45      -8.7179      2.00000
     46      -8.7128      2.00000
     47      -8.5856      2.00000
     48      -8.5820      2.00000
     49      -8.4123      2.00000
     50      -8.3597      2.00000
     51      -8.3062      2.00000
     52      -8.2781      2.00000
     53      -8.2144      2.00000
     54      -8.1352      2.00000
     55      -8.1138      2.00000
     56      -7.9883      2.00000
     57      -7.5382      2.00000
     58      -7.5188      2.00000
     59      -7.4925      2.00000
     60      -7.4704      2.00000
     61      -7.3976      2.00000
     62      -7.3755      2.00000
     63      -7.3639      2.00000
     64      -7.3440      2.00000
     65      -7.1030      2.00000
     66      -7.0927      2.00000
     67      -7.0759      2.00000
     68      -7.0522      2.00000
     69      -6.7514      2.00000
     70      -6.6883      2.00000
     71      -6.6772      2.00000
     72      -6.6447      2.00000
     73      -6.5726      2.00000
     74      -6.5549      2.00000
     75      -6.4759      2.00000
     76      -6.4289      2.00000
     77      -6.3223      2.00000
     78      -6.3089      2.00000
     79      -6.2444      2.00000
     80      -6.2012      2.00000
     81      -5.9878      2.00000
     82      -5.9265      2.00000
     83      -5.8108      2.00000
     84      -5.7787      2.00000
     85      -5.6411      2.00000
     86      -5.6086      2.00000
     87      -5.5734      2.00000
     88      -5.5393      2.00000
     89      -5.5033      2.00000
     90      -5.4844      2.00000
     91      -5.4166      2.00000
     92      -5.3650      2.00000
     93      -5.2265      2.00000
     94      -5.1660      2.00000
     95      -5.1189      2.00000
     96      -5.1063      2.00000
     97      -4.8876      2.00000
     98      -4.8292      2.00000
     99      -4.7756      2.00000
    100      -4.7382      2.00000
    101      -4.6958      2.00000
    102      -4.6688      2.00000
    103      -4.6248      2.00000
    104      -4.6120      2.00000
    105      -4.5830      2.00000
    106      -4.5131      2.00000
    107      -4.4621      2.00000
    108      -4.4256      2.00000
    109      -4.2652      2.00000
    110      -4.2476      2.00000
    111      -4.2403      2.00000
    112      -4.2160      2.00000
    113      -4.1151      2.00000
    114      -4.0408      2.00000
    115      -4.0113      2.00000
    116      -3.8811      2.00000
    117      -3.3341      2.00000
    118      -3.1303      2.00000
    119      -2.9349      2.00000
    120      -2.8804      2.00000
    121      -2.8036      2.00000
    122      -2.7638      2.00000
    123      -2.6219      2.00000
    124      -2.5356      2.00000
    125      -2.4779      2.00000
    126      -2.4227      2.00000
    127      -2.3657      2.00000
    128      -2.3330      2.00000
    129      -2.2975      2.00000
    130      -2.2722      2.00000
    131      -2.2431      2.00000
    132      -2.2119      2.00000
    133      -2.1741      2.00000
    134      -2.1123      2.00000
    135      -2.0778      2.00000
    136      -2.0480      2.00000
    137      -2.0121      2.00000
    138      -1.9910      2.00000
    139      -1.9609      2.00000
    140      -1.9274      2.00000
    141      -1.8607      2.00000
    142      -1.7996      2.00000
    143      -1.7538      2.00000
    144      -1.7379      2.00000
    145      -1.4822      2.00000
    146      -1.4485      2.00000
    147      -1.3468      2.00000
    148      -1.2883      2.00000
    149      -1.2340      2.00000
    150      -1.1689      2.00000
    151      -1.1349      2.00000
    152      -1.1052      2.00000
    153      -0.9563      2.00078
    154      -0.8915      2.01210
    155      -0.8314      2.05688
    156      -0.7734      2.02353
    157       3.5956      0.00000
    158       3.6412      0.00000
    159       3.7020      0.00000
    160       3.7620      0.00000
    161       3.8255      0.00000
    162       3.8771      0.00000
    163       3.9052      0.00000
    164       3.9485      0.00000
    165       4.1307      0.00000
    166       4.2148      0.00000
    167       4.2643      0.00000
    168       4.3310      0.00000
    169       5.0679      0.00000
    170       5.4357      0.00000
    171       5.5035      0.00000
    172       5.7118      0.00000
    173       5.8473      0.00000
    174       5.9907      0.00000
    175       6.0469      0.00000
    176       6.1651      0.00000
    177       6.3455      0.00000
    178       6.3968      0.00000
    179       6.4616      0.00000
    180       6.6048      0.00000
    181       7.0559      0.00000
    182       7.1058      0.00000
    183       7.2675      0.00000
    184       7.3406      0.00000
    185       7.6646      0.00000
    186       7.7632      0.00000
    187       7.8525      0.00000
    188       7.9516      0.00000
    189       8.0368      0.00000
    190       8.0704      0.00000
    191       8.1403      0.00000
    192       8.2210      0.00000
    193       8.3406      0.00000
    194       8.3692      0.00000
    195       8.4286      0.00000
    196       8.4787      0.00000
    197       8.6114      0.00000
    198       8.6649      0.00000
    199       8.8281      0.00000
    200       8.9442      0.00000
    201       9.0523      0.00000
    202       9.1142      0.00000
    203       9.1680      0.00000
    204       9.2751      0.00000
    205       9.3034      0.00000
    206       9.4129      0.00000
    207       9.5108      0.00000
    208       9.5732      0.00000
    209       9.6614      0.00000
    210       9.7470      0.00000
    211       9.8157      0.00000
    212       9.8995      0.00000
    213       9.9880      0.00000
    214      10.0366      0.00000
    215      10.1099      0.00000
    216      10.1521      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.512  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.908
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.561   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.580   0.085   0.000   0.664
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.663
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.217   2.760   0.000   3.977
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.950 131.270  39.663 249.883

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.53: real time    7.53
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.76026 -2965.32301 -3818.84798     0.14164    -0.19153    -0.08612
  Hartree  3196.56669  3660.95539  3275.21168     0.03226     0.03671    -0.03143
  E(xc)   -1437.41640 -1435.02033 -1436.89302     0.00012     0.00059     0.00003
  Local   -3195.23646 -4499.63508 -3309.82750    -0.13967     0.02582     0.09729
  n-local  -948.40909  -979.49000  -965.31016    -0.00197     0.00599    -0.00060
  augment   313.69283   319.30175   317.86529    -0.00063     0.00101     0.00076
  Kinetic  5261.26755  5254.41634  5293.40405    -0.01148     0.04203     0.01791
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89861     0.39881     0.79611     0.02026    -0.07938    -0.00216
  in kB       1.88410     0.83618     1.66919     0.04248    -0.16644    -0.00453
  external pressure =        1.46 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.582E-03 0.960E-03 0.172E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.634E-04 -.753E-03 -.157E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.212E-04 0.194E-02 0.578E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.419E-03 0.262E-03 -.407E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.747E+01 -.117E+02   -.375E-03 0.276E-02 0.119E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.397E-03 -.140E-02 -.101E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.122E-03 0.181E-02 0.123E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.269E-03 -.111E-02 -.703E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.199E-04 -.116E-02 0.839E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.106E-03 0.168E-02 -.992E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.187E-03 -.147E-02 0.860E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.768E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.802E-03 0.247E-02 -.132E-02
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.580E-03 0.122E-03 0.552E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.303E-04 0.164E-02 -.581E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.181E-03 -.930E-03 0.151E-02
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.236E-03 0.616E-03 -.176E-02
   -.820E+02 -.160E+03 -.484E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.550E-03 -.182E-02 0.757E-03
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.389E-03 0.705E-05 -.795E-03
   -.820E+02 0.160E+03 -.489E+01   0.913E+02 -.183E+03 -.286E+02   -.931E+01 0.229E+02 0.335E+02   -.132E-02 -.231E-02 0.439E-02
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.554E-04 0.131E-02 -.101E-02
   0.996E+01 -.161E+03 0.414E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.339E+02   0.335E-03 -.160E-02 -.595E-03
   -.996E+01 0.161E+03 0.414E+01   0.198E+02 -.185E+03 0.297E+02   -.984E+01 0.245E+02 -.339E+02   -.429E-03 -.475E-04 0.101E-02
   0.994E+01 0.161E+03 0.418E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   0.142E-03 -.828E-03 -.226E-02
   -.996E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   0.401E-03 0.142E-02 0.795E-03
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.494E+01 0.395E+01   0.570E-04 0.143E-02 0.728E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.160E-03 -.953E-03 -.923E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.728E-04 0.163E-02 0.986E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.312E-03 -.827E-03 -.334E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.301E+01 0.343E+01 -.637E+01   0.407E-03 -.911E-03 0.310E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.104E-03 0.125E-02 -.768E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.281E-03 -.129E-02 0.921E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.778E-04 0.108E-02 -.834E-03
   -.271E+02 0.110E+03 -.468E+01   0.274E+02 -.118E+03 0.453E+01   -.290E+00 0.777E+01 0.151E+00   0.521E-03 -.809E-03 0.950E-05
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.290E+00 -.777E+01 0.151E+00   -.168E-03 -.283E-03 0.499E-04
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.451E+01   -.290E+00 -.776E+01 0.155E+00   -.285E-03 0.438E-03 0.196E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   0.835E-05 0.531E-03 -.222E-03
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.168E-05 0.322E-03 0.125E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.393E-04 -.204E-03 -.154E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.942E-04 0.254E-03 0.380E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.197E-04 -.439E-03 -.181E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.115E-03 -.612E-03 0.976E-04
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.291E-04 0.203E-03 -.223E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.130E-03 -.385E-03 0.178E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.180E-04 0.242E-03 -.149E-03
   -.709E+01 0.548E+02 -.744E+00   0.740E+01 -.604E+02 0.646E+00   -.312E+00 0.569E+01 0.946E-01   0.144E-03 0.109E-03 -.101E-04
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   -.284E-04 -.885E-04 0.944E-05
   -.709E+01 -.547E+02 -.742E+00   0.740E+01 0.604E+02 0.645E+00   -.312E+00 -.569E+01 0.955E-01   -.798E-04 0.250E-03 0.575E-05
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   -.992E-05 -.569E-04 -.441E-04
   -.118E+02 -.287E+02 0.239E+02   0.123E+02 0.349E+02 -.266E+02   -.526E+00 -.607E+01 0.266E+01   -.142E-03 -.125E-02 0.178E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.396E-04 0.129E-03 -.124E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.732E-05 -.287E-03 0.500E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.975E-05 0.162E-03 -.380E-04
   0.360E+01 0.244E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.727E+00 0.464E+01 0.479E+01   -.114E-03 0.469E-03 -.249E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.383E-04 -.224E-03 -.122E-03
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.149E-04 0.270E-03 0.353E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.432E-04 0.251E-04 -.209E-04
   -.389E+02 0.806E+00 -.191E+02   0.436E+02 -.180E+01 0.237E+02   -.472E+01 0.995E+00 -.457E+01   0.135E-03 0.146E-03 -.938E-04
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.272E-04 -.103E-03 -.997E-05
   -.389E+02 -.800E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.606E-04 0.127E-03 -.255E-04
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.780E-04 0.111E-03 -.105E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.210E-03 -.122E-02 -.435E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.992E-04 0.540E-04 0.154E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.168E-03 -.239E-03 0.507E-05
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.878E-04 0.160E-03 0.549E-04
   0.157E+02 0.323E+02 -.306E+02   -.152E+02 -.375E+02 0.352E+02   -.434E+00 0.528E+01 -.467E+01   -.340E-03 0.619E-03 -.458E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.963E-04 -.233E-03 0.126E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.288E-04 0.327E-03 -.108E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.579E-04 -.172E-04 0.400E-04
   -.510E+02 0.769E+00 0.460E+02   0.559E+02 -.583E+00 -.488E+02   -.493E+01 -.382E+00 0.285E+01   -.137E-02 0.514E-02 -.364E-02
   0.511E+02 -.348E+00 0.463E+02   -.561E+02 -.112E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.257E-03 -.426E-03 -.413E-03
   -.511E+02 -.343E+00 0.463E+02   0.561E+02 -.118E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   0.628E-04 0.133E-03 -.101E-03
   0.511E+02 0.347E+00 0.463E+02   -.561E+02 0.112E+00 -.493E+02   0.495E+01 -.465E+00 0.294E+01   0.820E-04 0.527E-03 -.111E-03
   0.140E+03 0.201E+02 0.400E+01   -.168E+03 -.251E+02 -.196E+02   0.276E+02 0.497E+01 0.156E+02   -.370E-02 -.548E-03 -.169E-03
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.316E-03 -.462E-03 0.654E-04
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.808E-03 0.529E-03 0.198E-04
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.337E-03 0.336E-03 -.857E-05
   -.310E+02 0.555E+01 -.111E+01   0.304E+02 -.569E+01 0.986E+00   0.640E+00 0.144E+00 0.117E+00   -.160E-02 -.128E-02 0.335E-02
   0.310E+02 -.555E+01 -.111E+01   -.304E+02 0.570E+01 0.994E+00   -.644E+00 -.146E+00 0.114E+00   -.930E-03 -.117E-02 -.309E-02
   -.310E+02 -.553E+01 -.111E+01   0.304E+02 0.565E+01 0.102E+01   0.639E+00 -.132E+00 0.917E-01   0.104E-02 0.341E-02 0.127E-02
   0.310E+02 0.555E+01 -.111E+01   -.303E+02 -.570E+01 0.980E+00   -.643E+00 0.151E+00 0.125E+00   0.121E-03 0.310E-02 -.691E-03
 -----------------------------------------------------------------------------------------------
   0.220E-01 -.120E+00 -.869E+02   -.238E-12 -.401E-12 0.103E-12   -.160E-01 0.109E+00 0.867E+02   -.722E-02 0.128E-01 -.190E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.009026      0.001711      0.003028
      5.85174      4.41008      7.77832         0.008090     -0.001125      0.002901
      7.23227      0.58482      2.05292        -0.009785      0.001402      0.001844
      1.49040      7.06570      7.77832         0.008911      0.000340      0.002585
      1.17849      1.78907      2.03720        -0.001794      0.010010      0.002912
      7.54419      5.86146      7.76259         0.001432     -0.006815      0.003016
      5.53982      2.03619      2.03720        -0.002821     -0.005758      0.003180
      3.18285      5.61433      7.76259         0.002466      0.006064      0.001758
      3.88750      5.58035      0.47905        -0.000907      0.000876     -0.001898
      4.83517      2.07017      6.20445         0.000843     -0.000804     -0.001111
      8.24884      5.89543      0.47905        -0.002334     -0.002248     -0.001407
      0.47384      1.75509      6.20445         0.002434      0.003283     -0.001519
      2.19921      7.04183      0.44383         0.004062     -0.000676     -0.001663
      6.52346      0.60869      6.16923        -0.003592      0.000998     -0.000434
      6.56055      4.43396      0.44383         0.002553     -0.000467     -0.000565
      2.16213      3.21657      6.16923        -0.003650      0.001299     -0.004616
      4.95944      4.93485      3.06032         0.002024     -0.004767     -0.005410
      3.76324      2.71567      8.78572        -0.002057      0.004420     -0.006554
      0.59810      6.54093      3.06032        -0.001874      0.018401     -0.004463
      8.12457      1.10959      8.78572        -0.001924     -0.004331     -0.006098
      4.40000      4.87738      5.22096        -0.000199     -0.006433      0.002297
      4.32268      2.77314     10.94636        -0.000030      0.006201      0.002454
      0.03866      6.59841      5.22096        -0.002593      0.003599      0.011905
      8.68401      1.05212     10.94636         0.000076     -0.006292      0.001127
      2.37244      2.12406      1.73943         0.013780     -0.017623     -0.014355
      6.35023      5.52646      7.46483        -0.013860      0.016454     -0.013507
      6.73378      1.70120      1.73943         0.015374      0.014691     -0.013605
      1.98889      5.94933      7.46483        -0.014961     -0.015678     -0.013926
      2.81168      6.04831      0.95156        -0.006441     -0.006782      0.013653
      5.91099      1.60222      6.67695         0.005693      0.006754      0.012884
      7.17302      5.42748      0.95156        -0.004359      0.008264      0.013053
      1.54966      2.22304      6.67695         0.003815     -0.008973      0.013547
      4.70718      4.30298      4.13649        -0.000858      0.014797      0.004962
      4.01549      3.34754      9.86189         0.000850     -0.014402      0.005342
      0.34584      7.17281      4.13649         0.003886     -0.019839     -0.013231
      8.37683      0.47772      9.86189         0.000907      0.014595      0.005504
      2.98832      1.39735      1.17067        -0.001086      0.002215      0.001119
      5.73435      6.25318      6.89606         0.000995     -0.002180      0.001057
      7.34966      2.42791      1.17067        -0.000976     -0.002093      0.000948
      1.37301      5.22261      6.89606         0.000929      0.002419      0.001114
      2.37727      5.57205      1.85315        -0.000283      0.001877     -0.000301
      6.34540      2.07847      7.57855        -0.000290     -0.001122     -0.000472
      6.73861      5.90374      1.85315         0.000502     -0.001056     -0.000524
      1.98406      1.74679      7.57855        -0.000173      0.001244     -0.000692
      4.76269      3.19589      4.11436        -0.000163      0.000773     -0.001228
      3.95998      4.45464      9.83976         0.000211     -0.001006     -0.001229
      0.40136      0.62937      4.11436        -0.000443      0.000226      0.000630
      8.32132      7.02115      9.83976         0.000195      0.000994     -0.001237
      0.71609      4.84409      3.46300         0.014942      0.188696     -0.064012
      8.00658      2.79893      9.18840         0.000758     -0.002538      0.001404
      5.07743      6.62420      3.46300        -0.000692     -0.002165      0.001412
      3.64524      1.02633      9.18840         0.000767      0.002303      0.001407
      0.74117      3.15247      3.13074        -0.002185     -0.006180      0.010481
      7.98150      4.49805      8.85614         0.002781     -0.007398      0.007751
      5.10251      0.67279      3.13074        -0.002792     -0.007771      0.007899
      3.62016      6.97773      8.85614         0.002795      0.007516      0.007782
      1.38574      3.72703      4.60455         0.001061      0.003111     -0.004228
      7.33694      3.92350     10.32994         0.002680     -0.002647     -0.006847
      5.74708      0.09823      4.60455        -0.002518     -0.002831     -0.007110
      2.97560      7.55229     10.32994         0.002623      0.002567     -0.006747
      7.95018      4.68042      4.99747         0.004691     -0.001110     -0.002088
      0.77249      2.97011     10.72287        -0.003616      0.003719     -0.001656
      3.58884      6.79537      4.99747         0.003370      0.003997     -0.001733
      5.13383      0.85515     10.72287        -0.003566     -0.003900     -0.001605
      8.13240      3.03149      5.17369         0.001321      0.005207     -0.004778
      0.59027      4.61903     10.89909         0.000611     -0.006609     -0.003840
      3.77106      0.79377      5.17369        -0.000552     -0.007003     -0.003873
      4.95161      6.85675     10.89909         0.000639      0.006706     -0.003837
      0.63090      3.88174      3.88237        -0.007940     -0.190658      0.067201
      8.09177      3.76879      9.60776        -0.009162      0.005244     -0.001329
      4.99224      7.59405      3.88237         0.009519      0.005307     -0.001411
      3.73043      0.05648      9.60776        -0.009262     -0.005292     -0.001326
      8.04581      3.79255      4.47702        -0.012523     -0.001791      0.001180
      0.67686      3.85797     10.20242         0.010452      0.004030      0.003583
      3.68447      0.03271      4.47702        -0.010309      0.004288      0.003818
      5.03820      7.61781     10.20242         0.010604     -0.004111      0.003185
      4.72373      3.82033      1.26521         0.001071      0.000877     -0.002082
      3.99894      3.83020      6.99060        -0.000012     -0.000410     -0.001187
      0.36239      0.00493      1.26521         0.001156     -0.003778      0.003557
      8.36028      7.64559      6.99060        -0.000262     -0.000814     -0.003745
 -----------------------------------------------------------------------------------
    total drift:                               -0.001171      0.002105     -0.157480


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62120987 eV

  energy  without entropy=     -482.63839832  energy(sigma->0) =     -482.62693936

 d Force =-0.1062852E-03[-0.283E-02, 0.262E-02]  d Energy =-0.5915627E-04-0.471E-04
 d Force =-0.5063650E+00[-0.524E+00,-0.489E+00]  d Ewald  =-0.5063283E+00-0.366E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  44/ 66
  Displacement:        2/  2
  Total:              88/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.91: real time    0.91
     LOOP+:  cpu time   41.14: real time   43.24


----------------------------------------- Iteration   90(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.36: real time    5.36
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.44: real time    5.45

 eigenvalue-minimisations  :  4392
 total energy-change (2. order) :-0.3837545E-03  (-0.3141154E-02)
 number of electron     312.0020659 magnetization 
 augmentation part       51.5868905 magnetization 

 Broyden mixing:
  rms(total) = 0.52859E-02    rms(broyden)= 0.52785E-02
  rms(prec ) = 0.58825E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.91180048
  -Hartree energ DENC   =    -10132.76951762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34726041
  PAW double counting   =     28144.03867257   -28905.18200793
  entropy T*S    EENTRO =         0.01720841
  eigenvalues    EBANDS =     -2544.55060810
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62159425 eV

  energy without entropy =     -482.63880267  energy(sigma->0) =     -482.62733039


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   90(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.42: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.51

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.3518107E-04  (-0.4568172E-04)
 number of electron     312.0020659 magnetization 
 augmentation part       51.5870875 magnetization 

 Broyden mixing:
  rms(total) = 0.30887E-02    rms(broyden)= 0.30879E-02
  rms(prec ) = 0.34333E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7560
  1.7560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.91180048
  -Hartree energ DENC   =    -10132.71523855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34445696
  PAW double counting   =     28143.60256552   -28904.74392254
  entropy T*S    EENTRO =         0.01721140
  eigenvalues    EBANDS =     -2544.60410022
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62162943 eV

  energy without entropy =     -482.63884084  energy(sigma->0) =     -482.62736657


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   90(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.98: real time    5.99
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.06: real time    6.07

 eigenvalue-minimisations  :  5136
 total energy-change (2. order) :-0.2084966E-05  (-0.2805212E-05)
 number of electron     312.0020659 magnetization 
 augmentation part       51.5871303 magnetization 

 Broyden mixing:
  rms(total) = 0.10627E-02    rms(broyden)= 0.10624E-02
  rms(prec ) = 0.12043E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6118
  1.0002  2.2235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.91180048
  -Hartree energ DENC   =    -10132.68132493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34323724
  PAW double counting   =     28143.11095352   -28904.25074033
  entropy T*S    EENTRO =         0.01722117
  eigenvalues    EBANDS =     -2544.63837619
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62163152 eV

  energy without entropy =     -482.63885268  energy(sigma->0) =     -482.62737191


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   90(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.77: real time    5.77
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.81: real time    5.82

 eigenvalue-minimisations  :  4824
 total energy-change (2. order) :-0.8798829E-06  (-0.6493888E-06)
 number of electron     312.0020659 magnetization 
 augmentation part       51.5871303 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.91180048
  -Hartree energ DENC   =    -10132.67435116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34314967
  PAW double counting   =     28142.94672540   -28904.08700297
  entropy T*S    EENTRO =         0.01722254
  eigenvalues    EBANDS =     -2544.64477388
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62163240 eV

  energy without entropy =     -482.63885494  energy(sigma->0) =     -482.62737324


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8691
   2-  1s   -505.8692
   3-  1s   -505.8692
   4-  1s   -505.8693
   5-  1s   -506.0276
   6-  1s   -506.0270
   7-  1s   -506.0269
   8-  1s   -506.0269
   9-  1s   -506.0314
  10-  1s   -506.0320
  11-  1s   -506.0311
  12-  1s   -506.0322
  13-  1s   -506.1463
  14-  1s   -506.1469
  15-  1s   -506.1463
  16-  1s   -506.1471
  17-  1s   -505.9741
  18-  1s   -505.9739
  19-  1s   -505.9720
  20-  1s   -505.9738
  21-  1s   -505.9165
  22-  1s   -505.9160
  23-  1s   -505.9176
  24-  1s   -505.9157
  25-  1s   -267.2574
  26-  1s   -267.2572
  27-  1s   -267.2571
  28-  1s   -267.2574
  29-  1s   -267.3731
  30-  1s   -267.3740
  31-  1s   -267.3733
  32-  1s   -267.3743
  33-  1s   -267.2753
  34-  1s   -267.2750
  35-  1s   -267.2751
  36-  1s   -267.2747
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3148
  70-  1s   -378.3146
  71-  1s   -378.3145
  72-  1s   -378.3144
  73-  1s   -376.6156
  74-  1s   -376.6136
  75-  1s   -376.6140
  76-  1s   -376.6137
  77-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5718  3p    -77.7691
     
  78-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5718  3p    -77.7692
     
  79-  1s  -9518.5426  2s  -1151.9866  2p   -997.6369  3s   -123.5710  3p    -77.7684
     
  80-  1s  -9518.5431  2s  -1151.9871  2p   -997.6374  3s   -123.5715  3p    -77.7689
     

 E-fermi :  -0.6833     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0694      2.00000
      2     -22.0258      2.00000
      3     -21.9416      2.00000
      4     -21.9395      2.00000
      5     -21.8683      2.00000
      6     -21.8676      2.00000
      7     -21.8349      2.00000
      8     -21.8229      2.00000
      9     -21.8085      2.00000
     10     -21.7901      2.00000
     11     -21.7844      2.00000
     12     -21.7672      2.00000
     13     -20.0466      2.00000
     14     -20.0374      2.00000
     15     -20.0330      2.00000
     16     -20.0312      2.00000
     17     -19.8456      2.00000
     18     -19.7949      2.00000
     19     -19.6583      2.00000
     20     -19.6539      2.00000
     21     -19.5993      2.00000
     22     -19.5810      2.00000
     23     -19.5558      2.00000
     24     -19.5422      2.00000
     25     -19.5181      2.00000
     26     -19.4682      2.00000
     27     -19.4674      2.00000
     28     -19.4651      2.00000
     29     -14.4730      2.00000
     30     -14.4686      2.00000
     31     -14.4632      2.00000
     32     -14.4610      2.00000
     33      -9.9375      2.00000
     34      -9.8830      2.00000
     35      -9.8644      2.00000
     36      -9.8061      2.00000
     37      -9.7424      2.00000
     38      -9.6713      2.00000
     39      -9.5972      2.00000
     40      -9.5914      2.00000
     41      -9.2703      2.00000
     42      -9.1523      2.00000
     43      -9.1300      2.00000
     44      -9.0391      2.00000
     45      -8.6067      2.00000
     46      -8.5974      2.00000
     47      -8.5931      2.00000
     48      -8.5730      2.00000
     49      -8.5231      2.00000
     50      -8.5222      2.00000
     51      -8.2623      2.00000
     52      -8.2458      2.00000
     53      -8.2321      2.00000
     54      -8.2249      2.00000
     55      -7.8156      2.00000
     56      -7.6448      2.00000
     57      -7.6279      2.00000
     58      -7.6090      2.00000
     59      -7.5385      2.00000
     60      -7.4427      2.00000
     61      -7.4293      2.00000
     62      -7.4196      2.00000
     63      -7.3520      2.00000
     64      -7.3361      2.00000
     65      -7.1525      2.00000
     66      -7.1366      2.00000
     67      -7.1292      2.00000
     68      -7.0482      2.00000
     69      -6.8061      2.00000
     70      -6.7700      2.00000
     71      -6.7395      2.00000
     72      -6.7282      2.00000
     73      -6.6531      2.00000
     74      -6.5489      2.00000
     75      -6.4858      2.00000
     76      -6.3971      2.00000
     77      -6.2656      2.00000
     78      -6.2071      2.00000
     79      -6.1105      2.00000
     80      -6.0829      2.00000
     81      -6.0535      2.00000
     82      -5.9079      2.00000
     83      -5.7574      2.00000
     84      -5.7161      2.00000
     85      -5.6814      2.00000
     86      -5.5981      2.00000
     87      -5.5754      2.00000
     88      -5.5553      2.00000
     89      -5.4951      2.00000
     90      -5.4484      2.00000
     91      -5.4178      2.00000
     92      -5.4024      2.00000
     93      -5.3021      2.00000
     94      -5.2350      2.00000
     95      -5.1434      2.00000
     96      -5.0668      2.00000
     97      -4.9866      2.00000
     98      -4.9593      2.00000
     99      -4.8249      2.00000
    100      -4.7697      2.00000
    101      -4.7547      2.00000
    102      -4.6330      2.00000
    103      -4.5852      2.00000
    104      -4.5692      2.00000
    105      -4.5181      2.00000
    106      -4.4819      2.00000
    107      -4.4392      2.00000
    108      -4.4191      2.00000
    109      -4.2605      2.00000
    110      -4.2430      2.00000
    111      -4.2036      2.00000
    112      -4.1357      2.00000
    113      -4.0995      2.00000
    114      -3.8959      2.00000
    115      -3.7722      2.00000
    116      -3.7672      2.00000
    117      -3.7464      2.00000
    118      -3.3496      2.00000
    119      -2.9818      2.00000
    120      -2.8442      2.00000
    121      -2.8104      2.00000
    122      -2.7217      2.00000
    123      -2.6721      2.00000
    124      -2.6623      2.00000
    125      -2.5900      2.00000
    126      -2.5052      2.00000
    127      -2.4764      2.00000
    128      -2.4439      2.00000
    129      -2.3612      2.00000
    130      -2.3131      2.00000
    131      -2.2924      2.00000
    132      -2.2894      2.00000
    133      -2.2026      2.00000
    134      -2.1679      2.00000
    135      -2.1077      2.00000
    136      -2.0873      2.00000
    137      -2.0758      2.00000
    138      -2.0559      2.00000
    139      -1.8704      2.00000
    140      -1.8644      2.00000
    141      -1.8266      2.00000
    142      -1.6534      2.00000
    143      -1.6414      2.00000
    144      -1.6302      2.00000
    145      -1.3525      2.00000
    146      -1.3061      2.00000
    147      -1.3059      2.00000
    148      -1.2425      2.00000
    149      -1.2417      2.00000
    150      -1.2145      2.00000
    151      -1.1648      2.00000
    152      -1.0578      2.00000
    153      -1.0277      2.00001
    154      -0.8156      2.06832
    155      -0.7469      1.87113
    156      -0.6972      1.23280
    157       3.5929      0.00000
    158       3.6317      0.00000
    159       3.6917      0.00000
    160       3.7630      0.00000
    161       3.7824      0.00000
    162       3.8891      0.00000
    163       4.0247      0.00000
    164       4.0735      0.00000
    165       4.1130      0.00000
    166       4.1259      0.00000
    167       4.2117      0.00000
    168       4.3918      0.00000
    169       4.6193      0.00000
    170       5.1044      0.00000
    171       5.7018      0.00000
    172       5.8617      0.00000
    173       6.0742      0.00000
    174       6.1389      0.00000
    175       6.3198      0.00000
    176       6.3983      0.00000
    177       6.5794      0.00000
    178       6.5968      0.00000
    179       6.7145      0.00000
    180       6.7667      0.00000
    181       6.8680      0.00000
    182       7.1124      0.00000
    183       7.1322      0.00000
    184       7.4114      0.00000
    185       7.4699      0.00000
    186       7.6091      0.00000
    187       7.7293      0.00000
    188       7.7442      0.00000
    189       7.8687      0.00000
    190       7.9227      0.00000
    191       8.0119      0.00000
    192       8.2312      0.00000
    193       8.2335      0.00000
    194       8.2653      0.00000
    195       8.3165      0.00000
    196       8.4381      0.00000
    197       8.5585      0.00000
    198       8.7079      0.00000
    199       8.7356      0.00000
    200       8.7639      0.00000
    201       8.9242      0.00000
    202       9.0869      0.00000
    203       9.2601      0.00000
    204       9.2757      0.00000
    205       9.2805      0.00000
    206       9.3815      0.00000
    207       9.4439      0.00000
    208       9.5960      0.00000
    209       9.7446      0.00000
    210       9.7475      0.00000
    211       9.7602      0.00000
    212       9.9043      0.00000
    213       9.9978      0.00000
    214      10.1732      0.00000
    215      10.1795      0.00000
    216      10.1922      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0431      2.00000
      2     -22.0046      2.00000
      3     -21.9827      2.00000
      4     -21.9602      2.00000
      5     -21.8560      2.00000
      6     -21.8537      2.00000
      7     -21.8359      2.00000
      8     -21.8294      2.00000
      9     -21.8069      2.00000
     10     -21.7997      2.00000
     11     -21.7816      2.00000
     12     -21.7715      2.00000
     13     -20.0452      2.00000
     14     -20.0364      2.00000
     15     -20.0337      2.00000
     16     -20.0322      2.00000
     17     -19.8036      2.00000
     18     -19.7600      2.00000
     19     -19.7127      2.00000
     20     -19.6906      2.00000
     21     -19.5782      2.00000
     22     -19.5605      2.00000
     23     -19.5499      2.00000
     24     -19.5416      2.00000
     25     -19.5151      2.00000
     26     -19.4889      2.00000
     27     -19.4732      2.00000
     28     -19.4717      2.00000
     29     -14.4716      2.00000
     30     -14.4666      2.00000
     31     -14.4644      2.00000
     32     -14.4627      2.00000
     33      -9.9213      2.00000
     34      -9.8914      2.00000
     35      -9.8388      2.00000
     36      -9.8106      2.00000
     37      -9.7197      2.00000
     38      -9.6571      2.00000
     39      -9.6431      2.00000
     40      -9.6177      2.00000
     41      -9.2393      2.00000
     42      -9.1816      2.00000
     43      -9.0572      2.00000
     44      -9.0246      2.00000
     45      -8.6165      2.00000
     46      -8.6060      2.00000
     47      -8.5915      2.00000
     48      -8.5798      2.00000
     49      -8.4777      2.00000
     50      -8.4173      2.00000
     51      -8.3001      2.00000
     52      -8.2591      2.00000
     53      -8.2435      2.00000
     54      -8.1915      2.00000
     55      -8.1121      2.00000
     56      -7.9645      2.00000
     57      -7.5913      2.00000
     58      -7.5274      2.00000
     59      -7.4518      2.00000
     60      -7.4184      2.00000
     61      -7.4181      2.00000
     62      -7.3910      2.00000
     63      -7.3869      2.00000
     64      -7.3547      2.00000
     65      -7.1425      2.00000
     66      -7.1295      2.00000
     67      -7.0797      2.00000
     68      -7.0570      2.00000
     69      -6.7837      2.00000
     70      -6.7307      2.00000
     71      -6.6839      2.00000
     72      -6.6365      2.00000
     73      -6.5884      2.00000
     74      -6.5625      2.00000
     75      -6.4218      2.00000
     76      -6.3953      2.00000
     77      -6.3059      2.00000
     78      -6.2465      2.00000
     79      -6.2128      2.00000
     80      -6.1386      2.00000
     81      -5.9827      2.00000
     82      -5.8487      2.00000
     83      -5.8423      2.00000
     84      -5.7270      2.00000
     85      -5.6906      2.00000
     86      -5.6159      2.00000
     87      -5.5828      2.00000
     88      -5.5570      2.00000
     89      -5.5080      2.00000
     90      -5.4912      2.00000
     91      -5.4291      2.00000
     92      -5.4174      2.00000
     93      -5.1953      2.00000
     94      -5.1622      2.00000
     95      -5.1487      2.00000
     96      -5.0752      2.00000
     97      -4.8648      2.00000
     98      -4.8111      2.00000
     99      -4.7860      2.00000
    100      -4.6899      2.00000
    101      -4.6793      2.00000
    102      -4.6263      2.00000
    103      -4.6241      2.00000
    104      -4.5684      2.00000
    105      -4.5650      2.00000
    106      -4.5115      2.00000
    107      -4.4948      2.00000
    108      -4.4374      2.00000
    109      -4.2506      2.00000
    110      -4.2288      2.00000
    111      -4.1594      2.00000
    112      -4.1438      2.00000
    113      -4.1038      2.00000
    114      -4.0447      2.00000
    115      -4.0238      2.00000
    116      -3.9782      2.00000
    117      -3.6303      2.00000
    118      -3.2884      2.00000
    119      -3.2715      2.00000
    120      -3.1068      2.00000
    121      -2.6446      2.00000
    122      -2.6420      2.00000
    123      -2.5920      2.00000
    124      -2.5396      2.00000
    125      -2.4781      2.00000
    126      -2.4317      2.00000
    127      -2.3994      2.00000
    128      -2.3958      2.00000
    129      -2.3098      2.00000
    130      -2.2701      2.00000
    131      -2.2412      2.00000
    132      -2.2003      2.00000
    133      -2.1933      2.00000
    134      -2.1640      2.00000
    135      -2.1446      2.00000
    136      -2.1197      2.00000
    137      -2.0769      2.00000
    138      -2.0133      2.00000
    139      -1.9755      2.00000
    140      -1.8600      2.00000
    141      -1.8552      2.00000
    142      -1.7261      2.00000
    143      -1.6654      2.00000
    144      -1.6592      2.00000
    145      -1.3644      2.00000
    146      -1.2940      2.00000
    147      -1.2858      2.00000
    148      -1.2707      2.00000
    149      -1.1883      2.00000
    150      -1.1802      2.00000
    151      -1.0922      2.00000
    152      -1.0398      2.00001
    153      -0.9926      2.00011
    154      -0.9056      2.00729
    155      -0.8504      2.03967
    156      -0.8219      2.06454
    157       3.6027      0.00000
    158       3.6735      0.00000
    159       3.7486      0.00000
    160       3.8155      0.00000
    161       3.8480      0.00000
    162       3.8716      0.00000
    163       3.9511      0.00000
    164       3.9864      0.00000
    165       4.0918      0.00000
    166       4.1528      0.00000
    167       4.2196      0.00000
    168       4.3335      0.00000
    169       4.8232      0.00000
    170       5.2869      0.00000
    171       5.2950      0.00000
    172       5.6493      0.00000
    173       6.0299      0.00000
    174       6.0926      0.00000
    175       6.2624      0.00000
    176       6.3019      0.00000
    177       6.5862      0.00000
    178       6.6039      0.00000
    179       6.7460      0.00000
    180       6.8538      0.00000
    181       6.9322      0.00000
    182       7.0518      0.00000
    183       7.1399      0.00000
    184       7.2957      0.00000
    185       7.4430      0.00000
    186       7.5851      0.00000
    187       7.6269      0.00000
    188       7.8733      0.00000
    189       7.9655      0.00000
    190       7.9951      0.00000
    191       8.1644      0.00000
    192       8.1973      0.00000
    193       8.3441      0.00000
    194       8.4219      0.00000
    195       8.4667      0.00000
    196       8.5276      0.00000
    197       8.6288      0.00000
    198       8.7013      0.00000
    199       8.7917      0.00000
    200       8.9021      0.00000
    201       9.0015      0.00000
    202       9.1242      0.00000
    203       9.1632      0.00000
    204       9.2243      0.00000
    205       9.2465      0.00000
    206       9.2989      0.00000
    207       9.3248      0.00000
    208       9.5388      0.00000
    209       9.6532      0.00000
    210       9.7179      0.00000
    211       9.9657      0.00000
    212      10.0213      0.00000
    213      10.0681      0.00000
    214      10.0990      0.00000
    215      10.1428      0.00000
    216      10.1592      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0387      2.00000
      2     -22.0116      2.00000
      3     -21.9326      2.00000
      4     -21.9308      2.00000
      5     -21.9005      2.00000
      6     -21.8935      2.00000
      7     -21.8293      2.00000
      8     -21.8237      2.00000
      9     -21.8068      2.00000
     10     -21.7992      2.00000
     11     -21.7889      2.00000
     12     -21.7739      2.00000
     13     -20.0434      2.00000
     14     -20.0351      2.00000
     15     -20.0322      2.00000
     16     -20.0317      2.00000
     17     -19.8129      2.00000
     18     -19.7779      2.00000
     19     -19.6553      2.00000
     20     -19.6461      2.00000
     21     -19.6374      2.00000
     22     -19.6326      2.00000
     23     -19.5343      2.00000
     24     -19.5304      2.00000
     25     -19.4987      2.00000
     26     -19.4780      2.00000
     27     -19.4731      2.00000
     28     -19.4710      2.00000
     29     -14.4715      2.00000
     30     -14.4666      2.00000
     31     -14.4642      2.00000
     32     -14.4627      2.00000
     33      -9.8455      2.00000
     34      -9.7945      2.00000
     35      -9.7739      2.00000
     36      -9.7056      2.00000
     37      -9.6745      2.00000
     38      -9.6395      2.00000
     39      -9.5741      2.00000
     40      -9.5265      2.00000
     41      -9.4220      2.00000
     42      -9.2926      2.00000
     43      -9.2450      2.00000
     44      -9.2049      2.00000
     45      -8.7106      2.00000
     46      -8.6992      2.00000
     47      -8.5826      2.00000
     48      -8.5758      2.00000
     49      -8.4460      2.00000
     50      -8.4295      2.00000
     51      -8.2647      2.00000
     52      -8.2583      2.00000
     53      -8.2118      2.00000
     54      -8.1841      2.00000
     55      -8.0543      2.00000
     56      -7.9380      2.00000
     57      -7.5538      2.00000
     58      -7.5180      2.00000
     59      -7.4886      2.00000
     60      -7.4621      2.00000
     61      -7.4227      2.00000
     62      -7.3791      2.00000
     63      -7.3588      2.00000
     64      -7.3422      2.00000
     65      -7.1016      2.00000
     66      -7.0993      2.00000
     67      -7.0726      2.00000
     68      -7.0371      2.00000
     69      -6.7311      2.00000
     70      -6.6748      2.00000
     71      -6.6705      2.00000
     72      -6.6216      2.00000
     73      -6.5952      2.00000
     74      -6.5837      2.00000
     75      -6.4890      2.00000
     76      -6.4871      2.00000
     77      -6.3048      2.00000
     78      -6.3004      2.00000
     79      -6.2250      2.00000
     80      -6.2183      2.00000
     81      -6.0019      2.00000
     82      -5.9204      2.00000
     83      -5.7780      2.00000
     84      -5.7516      2.00000
     85      -5.6539      2.00000
     86      -5.5925      2.00000
     87      -5.5793      2.00000
     88      -5.5469      2.00000
     89      -5.5110      2.00000
     90      -5.4610      2.00000
     91      -5.4116      2.00000
     92      -5.3729      2.00000
     93      -5.2134      2.00000
     94      -5.1978      2.00000
     95      -5.1004      2.00000
     96      -5.0977      2.00000
     97      -4.8521      2.00000
     98      -4.8307      2.00000
     99      -4.7710      2.00000
    100      -4.7232      2.00000
    101      -4.6761      2.00000
    102      -4.6626      2.00000
    103      -4.6123      2.00000
    104      -4.5613      2.00000
    105      -4.5478      2.00000
    106      -4.5123      2.00000
    107      -4.4851      2.00000
    108      -4.4491      2.00000
    109      -4.2617      2.00000
    110      -4.2405      2.00000
    111      -4.2061      2.00000
    112      -4.2028      2.00000
    113      -4.1597      2.00000
    114      -4.0605      2.00000
    115      -4.0584      2.00000
    116      -4.0020      2.00000
    117      -3.4909      2.00000
    118      -3.2126      2.00000
    119      -3.0640      2.00000
    120      -2.9918      2.00000
    121      -2.6184      2.00000
    122      -2.6126      2.00000
    123      -2.5433      2.00000
    124      -2.5335      2.00000
    125      -2.4466      2.00000
    126      -2.4230      2.00000
    127      -2.4094      2.00000
    128      -2.3027      2.00000
    129      -2.3018      2.00000
    130      -2.2636      2.00000
    131      -2.2497      2.00000
    132      -2.1937      2.00000
    133      -2.1836      2.00000
    134      -2.1644      2.00000
    135      -2.1169      2.00000
    136      -2.1047      2.00000
    137      -2.0173      2.00000
    138      -2.0167      2.00000
    139      -1.9464      2.00000
    140      -1.9211      2.00000
    141      -1.8354      2.00000
    142      -1.8176      2.00000
    143      -1.7745      2.00000
    144      -1.7217      2.00000
    145      -1.4767      2.00000
    146      -1.4475      2.00000
    147      -1.2749      2.00000
    148      -1.2673      2.00000
    149      -1.1786      2.00000
    150      -1.1456      2.00000
    151      -1.0650      2.00000
    152      -1.0284      2.00001
    153      -1.0067      2.00005
    154      -0.8851      2.01506
    155      -0.8640      2.02831
    156      -0.8229      2.06380
    157       3.5487      0.00000
    158       3.5732      0.00000
    159       3.7215      0.00000
    160       3.7605      0.00000
    161       3.8019      0.00000
    162       3.8605      0.00000
    163       3.9233      0.00000
    164       3.9594      0.00000
    165       4.1971      0.00000
    166       4.2070      0.00000
    167       4.2895      0.00000
    168       4.3675      0.00000
    169       4.9107      0.00000
    170       5.3496      0.00000
    171       5.5836      0.00000
    172       5.7684      0.00000
    173       6.0287      0.00000
    174       6.1446      0.00000
    175       6.1578      0.00000
    176       6.3175      0.00000
    177       6.3360      0.00000
    178       6.4100      0.00000
    179       6.5731      0.00000
    180       6.7107      0.00000
    181       6.9485      0.00000
    182       6.9761      0.00000
    183       7.1229      0.00000
    184       7.1971      0.00000
    185       7.6619      0.00000
    186       7.6813      0.00000
    187       7.8122      0.00000
    188       7.9208      0.00000
    189       7.9343      0.00000
    190       8.0567      0.00000
    191       8.0910      0.00000
    192       8.1277      0.00000
    193       8.2236      0.00000
    194       8.2391      0.00000
    195       8.3940      0.00000
    196       8.5074      0.00000
    197       8.5401      0.00000
    198       8.6671      0.00000
    199       8.8138      0.00000
    200       8.9003      0.00000
    201       8.9014      0.00000
    202       9.0844      0.00000
    203       9.1807      0.00000
    204       9.2045      0.00000
    205       9.2538      0.00000
    206       9.4718      0.00000
    207       9.5564      0.00000
    208       9.6822      0.00000
    209       9.7507      0.00000
    210       9.8055      0.00000
    211       9.8848      0.00000
    212       9.9211      0.00000
    213       9.9915      0.00000
    214      10.0890      0.00000
    215      10.1244      0.00000
    216      10.2172      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0169      2.00000
      2     -21.9936      2.00000
      3     -21.9658      2.00000
      4     -21.9523      2.00000
      5     -21.8781      2.00000
      6     -21.8760      2.00000
      7     -21.8425      2.00000
      8     -21.8354      2.00000
      9     -21.8121      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0431      2.00000
     14     -20.0344      2.00000
     15     -20.0327      2.00000
     16     -20.0316      2.00000
     17     -19.7780      2.00000
     18     -19.7491      2.00000
     19     -19.6997      2.00000
     20     -19.6825      2.00000
     21     -19.6024      2.00000
     22     -19.6014      2.00000
     23     -19.5469      2.00000
     24     -19.5449      2.00000
     25     -19.5061      2.00000
     26     -19.5007      2.00000
     27     -19.4688      2.00000
     28     -19.4637      2.00000
     29     -14.4710      2.00000
     30     -14.4656      2.00000
     31     -14.4645      2.00000
     32     -14.4635      2.00000
     33      -9.8357      2.00000
     34      -9.8054      2.00000
     35      -9.7553      2.00000
     36      -9.7151      2.00000
     37      -9.6381      2.00000
     38      -9.6286      2.00000
     39      -9.5857      2.00000
     40      -9.5593      2.00000
     41      -9.3847      2.00000
     42      -9.2987      2.00000
     43      -9.2664      2.00000
     44      -9.2213      2.00000
     45      -8.7179      2.00000
     46      -8.7122      2.00000
     47      -8.5863      2.00000
     48      -8.5804      2.00000
     49      -8.4115      2.00000
     50      -8.3599      2.00000
     51      -8.3023      2.00000
     52      -8.2784      2.00000
     53      -8.2108      2.00000
     54      -8.1347      2.00000
     55      -8.1142      2.00000
     56      -7.9871      2.00000
     57      -7.5383      2.00000
     58      -7.5191      2.00000
     59      -7.4927      2.00000
     60      -7.4695      2.00000
     61      -7.3986      2.00000
     62      -7.3756      2.00000
     63      -7.3631      2.00000
     64      -7.3447      2.00000
     65      -7.0975      2.00000
     66      -7.0902      2.00000
     67      -7.0756      2.00000
     68      -7.0469      2.00000
     69      -6.7521      2.00000
     70      -6.6888      2.00000
     71      -6.6775      2.00000
     72      -6.6446      2.00000
     73      -6.5746      2.00000
     74      -6.5541      2.00000
     75      -6.4765      2.00000
     76      -6.4295      2.00000
     77      -6.3226      2.00000
     78      -6.3088      2.00000
     79      -6.2449      2.00000
     80      -6.2017      2.00000
     81      -5.9884      2.00000
     82      -5.9264      2.00000
     83      -5.8111      2.00000
     84      -5.7787      2.00000
     85      -5.6411      2.00000
     86      -5.6083      2.00000
     87      -5.5737      2.00000
     88      -5.5394      2.00000
     89      -5.5033      2.00000
     90      -5.4851      2.00000
     91      -5.4173      2.00000
     92      -5.3654      2.00000
     93      -5.2243      2.00000
     94      -5.1660      2.00000
     95      -5.1198      2.00000
     96      -5.1049      2.00000
     97      -4.8880      2.00000
     98      -4.8298      2.00000
     99      -4.7760      2.00000
    100      -4.7384      2.00000
    101      -4.6966      2.00000
    102      -4.6692      2.00000
    103      -4.6252      2.00000
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    106      -4.5137      2.00000
    107      -4.4627      2.00000
    108      -4.4261      2.00000
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    110      -4.2481      2.00000
    111      -4.2407      2.00000
    112      -4.2165      2.00000
    113      -4.1152      2.00000
    114      -4.0413      2.00000
    115      -4.0112      2.00000
    116      -3.8816      2.00000
    117      -3.3345      2.00000
    118      -3.1309      2.00000
    119      -2.9352      2.00000
    120      -2.8808      2.00000
    121      -2.8040      2.00000
    122      -2.7639      2.00000
    123      -2.6221      2.00000
    124      -2.5357      2.00000
    125      -2.4782      2.00000
    126      -2.4231      2.00000
    127      -2.3659      2.00000
    128      -2.3337      2.00000
    129      -2.2977      2.00000
    130      -2.2731      2.00000
    131      -2.2434      2.00000
    132      -2.2123      2.00000
    133      -2.1745      2.00000
    134      -2.1127      2.00000
    135      -2.0782      2.00000
    136      -2.0485      2.00000
    137      -2.0132      2.00000
    138      -1.9909      2.00000
    139      -1.9608      2.00000
    140      -1.9286      2.00000
    141      -1.8613      2.00000
    142      -1.8002      2.00000
    143      -1.7547      2.00000
    144      -1.7386      2.00000
    145      -1.4825      2.00000
    146      -1.4484      2.00000
    147      -1.3475      2.00000
    148      -1.2884      2.00000
    149      -1.2338      2.00000
    150      -1.1691      2.00000
    151      -1.1341      2.00000
    152      -1.1052      2.00000
    153      -0.9563      2.00078
    154      -0.8919      2.01198
    155      -0.8304      2.05784
    156      -0.7744      2.02661
    157       3.5957      0.00000
    158       3.6410      0.00000
    159       3.7019      0.00000
    160       3.7619      0.00000
    161       3.8259      0.00000
    162       3.8759      0.00000
    163       3.9051      0.00000
    164       3.9481      0.00000
    165       4.1308      0.00000
    166       4.2147      0.00000
    167       4.2622      0.00000
    168       4.3311      0.00000
    169       5.0680      0.00000
    170       5.4355      0.00000
    171       5.5034      0.00000
    172       5.7120      0.00000
    173       5.8471      0.00000
    174       5.9915      0.00000
    175       6.0467      0.00000
    176       6.1662      0.00000
    177       6.3459      0.00000
    178       6.3971      0.00000
    179       6.4615      0.00000
    180       6.6035      0.00000
    181       7.0560      0.00000
    182       7.1056      0.00000
    183       7.2688      0.00000
    184       7.3397      0.00000
    185       7.6654      0.00000
    186       7.7635      0.00000
    187       7.8532      0.00000
    188       7.9514      0.00000
    189       8.0371      0.00000
    190       8.0693      0.00000
    191       8.1400      0.00000
    192       8.2214      0.00000
    193       8.3412      0.00000
    194       8.3705      0.00000
    195       8.4294      0.00000
    196       8.4787      0.00000
    197       8.6130      0.00000
    198       8.6650      0.00000
    199       8.8267      0.00000
    200       8.9452      0.00000
    201       9.0516      0.00000
    202       9.1148      0.00000
    203       9.1682      0.00000
    204       9.2755      0.00000
    205       9.3038      0.00000
    206       9.4139      0.00000
    207       9.5105      0.00000
    208       9.5724      0.00000
    209       9.6638      0.00000
    210       9.7464      0.00000
    211       9.8149      0.00000
    212       9.8996      0.00000
    213       9.9866      0.00000
    214      10.0330      0.00000
    215      10.1089      0.00000
    216      10.1501      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0431      2.00000
      2     -22.0046      2.00000
      3     -21.9827      2.00000
      4     -21.9602      2.00000
      5     -21.8561      2.00000
      6     -21.8537      2.00000
      7     -21.8359      2.00000
      8     -21.8294      2.00000
      9     -21.8069      2.00000
     10     -21.7997      2.00000
     11     -21.7816      2.00000
     12     -21.7715      2.00000
     13     -20.0450      2.00000
     14     -20.0368      2.00000
     15     -20.0337      2.00000
     16     -20.0321      2.00000
     17     -19.8036      2.00000
     18     -19.7600      2.00000
     19     -19.7127      2.00000
     20     -19.6906      2.00000
     21     -19.5782      2.00000
     22     -19.5605      2.00000
     23     -19.5499      2.00000
     24     -19.5416      2.00000
     25     -19.5151      2.00000
     26     -19.4889      2.00000
     27     -19.4732      2.00000
     28     -19.4717      2.00000
     29     -14.4716      2.00000
     30     -14.4666      2.00000
     31     -14.4644      2.00000
     32     -14.4627      2.00000
     33      -9.9213      2.00000
     34      -9.8911      2.00000
     35      -9.8392      2.00000
     36      -9.8104      2.00000
     37      -9.7200      2.00000
     38      -9.6566      2.00000
     39      -9.6429      2.00000
     40      -9.6181      2.00000
     41      -9.2394      2.00000
     42      -9.1815      2.00000
     43      -9.0572      2.00000
     44      -9.0246      2.00000
     45      -8.6173      2.00000
     46      -8.6051      2.00000
     47      -8.5909      2.00000
     48      -8.5804      2.00000
     49      -8.4779      2.00000
     50      -8.4174      2.00000
     51      -8.2999      2.00000
     52      -8.2596      2.00000
     53      -8.2440      2.00000
     54      -8.1908      2.00000
     55      -8.1114      2.00000
     56      -7.9650      2.00000
     57      -7.5914      2.00000
     58      -7.5271      2.00000
     59      -7.4520      2.00000
     60      -7.4183      2.00000
     61      -7.4182      2.00000
     62      -7.3910      2.00000
     63      -7.3868      2.00000
     64      -7.3548      2.00000
     65      -7.1426      2.00000
     66      -7.1294      2.00000
     67      -7.0797      2.00000
     68      -7.0570      2.00000
     69      -6.7839      2.00000
     70      -6.7301      2.00000
     71      -6.6846      2.00000
     72      -6.6360      2.00000
     73      -6.5886      2.00000
     74      -6.5626      2.00000
     75      -6.4219      2.00000
     76      -6.3950      2.00000
     77      -6.3060      2.00000
     78      -6.2465      2.00000
     79      -6.2127      2.00000
     80      -6.1386      2.00000
     81      -5.9827      2.00000
     82      -5.8487      2.00000
     83      -5.8424      2.00000
     84      -5.7269      2.00000
     85      -5.6907      2.00000
     86      -5.6159      2.00000
     87      -5.5827      2.00000
     88      -5.5568      2.00000
     89      -5.5080      2.00000
     90      -5.4915      2.00000
     91      -5.4291      2.00000
     92      -5.4176      2.00000
     93      -5.1954      2.00000
     94      -5.1618      2.00000
     95      -5.1487      2.00000
     96      -5.0755      2.00000
     97      -4.8650      2.00000
     98      -4.8110      2.00000
     99      -4.7858      2.00000
    100      -4.6899      2.00000
    101      -4.6793      2.00000
    102      -4.6263      2.00000
    103      -4.6242      2.00000
    104      -4.5685      2.00000
    105      -4.5650      2.00000
    106      -4.5114      2.00000
    107      -4.4948      2.00000
    108      -4.4374      2.00000
    109      -4.2507      2.00000
    110      -4.2288      2.00000
    111      -4.1596      2.00000
    112      -4.1436      2.00000
    113      -4.1037      2.00000
    114      -4.0449      2.00000
    115      -4.0237      2.00000
    116      -3.9783      2.00000
    117      -3.6303      2.00000
    118      -3.2884      2.00000
    119      -3.2715      2.00000
    120      -3.1069      2.00000
    121      -2.6445      2.00000
    122      -2.6422      2.00000
    123      -2.5922      2.00000
    124      -2.5394      2.00000
    125      -2.4778      2.00000
    126      -2.4318      2.00000
    127      -2.3998      2.00000
    128      -2.3955      2.00000
    129      -2.3095      2.00000
    130      -2.2704      2.00000
    131      -2.2413      2.00000
    132      -2.2003      2.00000
    133      -2.1934      2.00000
    134      -2.1639      2.00000
    135      -2.1444      2.00000
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    138      -2.0133      2.00000
    139      -1.9754      2.00000
    140      -1.8601      2.00000
    141      -1.8552      2.00000
    142      -1.7262      2.00000
    143      -1.6653      2.00000
    144      -1.6592      2.00000
    145      -1.3644      2.00000
    146      -1.2942      2.00000
    147      -1.2859      2.00000
    148      -1.2709      2.00000
    149      -1.1883      2.00000
    150      -1.1798      2.00000
    151      -1.0920      2.00000
    152      -1.0399      2.00001
    153      -0.9928      2.00011
    154      -0.9056      2.00727
    155      -0.8503      2.03973
    156      -0.8219      2.06455
    157       3.6027      0.00000
    158       3.6735      0.00000
    159       3.7488      0.00000
    160       3.8152      0.00000
    161       3.8480      0.00000
    162       3.8716      0.00000
    163       3.9511      0.00000
    164       3.9864      0.00000
    165       4.0918      0.00000
    166       4.1528      0.00000
    167       4.2196      0.00000
    168       4.3336      0.00000
    169       4.8234      0.00000
    170       5.2866      0.00000
    171       5.2947      0.00000
    172       5.6500      0.00000
    173       6.0304      0.00000
    174       6.0920      0.00000
    175       6.2623      0.00000
    176       6.3023      0.00000
    177       6.5861      0.00000
    178       6.6035      0.00000
    179       6.7458      0.00000
    180       6.8537      0.00000
    181       6.9323      0.00000
    182       7.0518      0.00000
    183       7.1398      0.00000
    184       7.2963      0.00000
    185       7.4435      0.00000
    186       7.5844      0.00000
    187       7.6263      0.00000
    188       7.8735      0.00000
    189       7.9661      0.00000
    190       7.9959      0.00000
    191       8.1643      0.00000
    192       8.1974      0.00000
    193       8.3442      0.00000
    194       8.4205      0.00000
    195       8.4657      0.00000
    196       8.5284      0.00000
    197       8.6295      0.00000
    198       8.7013      0.00000
    199       8.7912      0.00000
    200       8.9025      0.00000
    201       9.0031      0.00000
    202       9.1248      0.00000
    203       9.1614      0.00000
    204       9.2234      0.00000
    205       9.2475      0.00000
    206       9.2978      0.00000
    207       9.3244      0.00000
    208       9.5400      0.00000
    209       9.6538      0.00000
    210       9.7173      0.00000
    211       9.9642      0.00000
    212      10.0207      0.00000
    213      10.0684      0.00000
    214      10.0995      0.00000
    215      10.1434      0.00000
    216      10.1598      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0169      2.00000
      2     -21.9935      2.00000
      3     -21.9658      2.00000
      4     -21.9523      2.00000
      5     -21.8781      2.00000
      6     -21.8760      2.00000
      7     -21.8425      2.00000
      8     -21.8353      2.00000
      9     -21.8121      2.00000
     10     -21.8012      2.00000
     11     -21.7852      2.00000
     12     -21.7757      2.00000
     13     -20.0431      2.00000
     14     -20.0346      2.00000
     15     -20.0324      2.00000
     16     -20.0317      2.00000
     17     -19.7780      2.00000
     18     -19.7491      2.00000
     19     -19.6997      2.00000
     20     -19.6825      2.00000
     21     -19.6024      2.00000
     22     -19.6015      2.00000
     23     -19.5469      2.00000
     24     -19.5449      2.00000
     25     -19.5061      2.00000
     26     -19.5007      2.00000
     27     -19.4685      2.00000
     28     -19.4640      2.00000
     29     -14.4710      2.00000
     30     -14.4655      2.00000
     31     -14.4645      2.00000
     32     -14.4634      2.00000
     33      -9.8358      2.00000
     34      -9.8053      2.00000
     35      -9.7555      2.00000
     36      -9.7150      2.00000
     37      -9.6389      2.00000
     38      -9.6277      2.00000
     39      -9.5857      2.00000
     40      -9.5592      2.00000
     41      -9.3846      2.00000
     42      -9.2990      2.00000
     43      -9.2661      2.00000
     44      -9.2213      2.00000
     45      -8.7236      2.00000
     46      -8.7064      2.00000
     47      -8.5896      2.00000
     48      -8.5763      2.00000
     49      -8.4120      2.00000
     50      -8.3615      2.00000
     51      -8.3026      2.00000
     52      -8.2774      2.00000
     53      -8.2106      2.00000
     54      -8.1347      2.00000
     55      -8.1141      2.00000
     56      -7.9867      2.00000
     57      -7.5386      2.00000
     58      -7.5191      2.00000
     59      -7.4925      2.00000
     60      -7.4696      2.00000
     61      -7.3986      2.00000
     62      -7.3756      2.00000
     63      -7.3630      2.00000
     64      -7.3447      2.00000
     65      -7.0975      2.00000
     66      -7.0906      2.00000
     67      -7.0751      2.00000
     68      -7.0472      2.00000
     69      -6.7525      2.00000
     70      -6.6880      2.00000
     71      -6.6783      2.00000
     72      -6.6443      2.00000
     73      -6.5741      2.00000
     74      -6.5543      2.00000
     75      -6.4764      2.00000
     76      -6.4292      2.00000
     77      -6.3223      2.00000
     78      -6.3090      2.00000
     79      -6.2452      2.00000
     80      -6.2021      2.00000
     81      -5.9883      2.00000
     82      -5.9264      2.00000
     83      -5.8110      2.00000
     84      -5.7789      2.00000
     85      -5.6412      2.00000
     86      -5.6083      2.00000
     87      -5.5738      2.00000
     88      -5.5395      2.00000
     89      -5.5033      2.00000
     90      -5.4849      2.00000
     91      -5.4172      2.00000
     92      -5.3656      2.00000
     93      -5.2248      2.00000
     94      -5.1641      2.00000
     95      -5.1197      2.00000
     96      -5.1058      2.00000
     97      -4.8884      2.00000
     98      -4.8297      2.00000
     99      -4.7762      2.00000
    100      -4.7383      2.00000
    101      -4.6965      2.00000
    102      -4.6692      2.00000
    103      -4.6250      2.00000
    104      -4.6129      2.00000
    105      -4.5834      2.00000
    106      -4.5138      2.00000
    107      -4.4626      2.00000
    108      -4.4261      2.00000
    109      -4.2659      2.00000
    110      -4.2482      2.00000
    111      -4.2408      2.00000
    112      -4.2164      2.00000
    113      -4.1153      2.00000
    114      -4.0409      2.00000
    115      -4.0111      2.00000
    116      -3.8816      2.00000
    117      -3.3345      2.00000
    118      -3.1308      2.00000
    119      -2.9354      2.00000
    120      -2.8807      2.00000
    121      -2.8043      2.00000
    122      -2.7641      2.00000
    123      -2.6224      2.00000
    124      -2.5354      2.00000
    125      -2.4783      2.00000
    126      -2.4230      2.00000
    127      -2.3658      2.00000
    128      -2.3337      2.00000
    129      -2.2975      2.00000
    130      -2.2732      2.00000
    131      -2.2433      2.00000
    132      -2.2124      2.00000
    133      -2.1744      2.00000
    134      -2.1128      2.00000
    135      -2.0782      2.00000
    136      -2.0484      2.00000
    137      -2.0132      2.00000
    138      -1.9908      2.00000
    139      -1.9608      2.00000
    140      -1.9286      2.00000
    141      -1.8613      2.00000
    142      -1.8003      2.00000
    143      -1.7548      2.00000
    144      -1.7387      2.00000
    145      -1.4826      2.00000
    146      -1.4482      2.00000
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    148      -1.2881      2.00000
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    150      -1.1696      2.00000
    151      -1.1341      2.00000
    152      -1.1055      2.00000
    153      -0.9556      2.00081
    154      -0.8923      2.01183
    155      -0.8302      2.05800
    156      -0.7746      2.02714
    157       3.5958      0.00000
    158       3.6408      0.00000
    159       3.7020      0.00000
    160       3.7620      0.00000
    161       3.8260      0.00000
    162       3.8755      0.00000
    163       3.9054      0.00000
    164       3.9480      0.00000
    165       4.1307      0.00000
    166       4.2149      0.00000
    167       4.2622      0.00000
    168       4.3311      0.00000
    169       5.0680      0.00000
    170       5.4353      0.00000
    171       5.5032      0.00000
    172       5.7127      0.00000
    173       5.8469      0.00000
    174       5.9914      0.00000
    175       6.0467      0.00000
    176       6.1661      0.00000
    177       6.3463      0.00000
    178       6.3973      0.00000
    179       6.4608      0.00000
    180       6.6035      0.00000
    181       7.0558      0.00000
    182       7.1059      0.00000
    183       7.2682      0.00000
    184       7.3407      0.00000
    185       7.6651      0.00000
    186       7.7630      0.00000
    187       7.8533      0.00000
    188       7.9511      0.00000
    189       8.0361      0.00000
    190       8.0708      0.00000
    191       8.1415      0.00000
    192       8.2208      0.00000
    193       8.3413      0.00000
    194       8.3710      0.00000
    195       8.4289      0.00000
    196       8.4781      0.00000
    197       8.6133      0.00000
    198       8.6643      0.00000
    199       8.8285      0.00000
    200       8.9432      0.00000
    201       9.0520      0.00000
    202       9.1143      0.00000
    203       9.1688      0.00000
    204       9.2747      0.00000
    205       9.3044      0.00000
    206       9.4126      0.00000
    207       9.5135      0.00000
    208       9.5727      0.00000
    209       9.6613      0.00000
    210       9.7457      0.00000
    211       9.8148      0.00000
    212       9.9007      0.00000
    213       9.9863      0.00000
    214      10.0323      0.00000
    215      10.1084      0.00000
    216      10.1516      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0387      2.00000
      2     -22.0116      2.00000
      3     -21.9326      2.00000
      4     -21.9308      2.00000
      5     -21.9004      2.00000
      6     -21.8936      2.00000
      7     -21.8296      2.00000
      8     -21.8236      2.00000
      9     -21.8067      2.00000
     10     -21.7992      2.00000
     11     -21.7888      2.00000
     12     -21.7739      2.00000
     13     -20.0435      2.00000
     14     -20.0347      2.00000
     15     -20.0325      2.00000
     16     -20.0317      2.00000
     17     -19.8129      2.00000
     18     -19.7780      2.00000
     19     -19.6552      2.00000
     20     -19.6461      2.00000
     21     -19.6373      2.00000
     22     -19.6327      2.00000
     23     -19.5340      2.00000
     24     -19.5309      2.00000
     25     -19.4985      2.00000
     26     -19.4781      2.00000
     27     -19.4731      2.00000
     28     -19.4710      2.00000
     29     -14.4715      2.00000
     30     -14.4666      2.00000
     31     -14.4642      2.00000
     32     -14.4627      2.00000
     33      -9.8453      2.00000
     34      -9.7946      2.00000
     35      -9.7744      2.00000
     36      -9.7059      2.00000
     37      -9.6750      2.00000
     38      -9.6380      2.00000
     39      -9.5738      2.00000
     40      -9.5269      2.00000
     41      -9.4226      2.00000
     42      -9.2924      2.00000
     43      -9.2457      2.00000
     44      -9.2043      2.00000
     45      -8.7103      2.00000
     46      -8.6989      2.00000
     47      -8.5838      2.00000
     48      -8.5760      2.00000
     49      -8.4456      2.00000
     50      -8.4290      2.00000
     51      -8.2642      2.00000
     52      -8.2590      2.00000
     53      -8.2123      2.00000
     54      -8.1840      2.00000
     55      -8.0539      2.00000
     56      -7.9381      2.00000
     57      -7.5538      2.00000
     58      -7.5180      2.00000
     59      -7.4886      2.00000
     60      -7.4620      2.00000
     61      -7.4228      2.00000
     62      -7.3792      2.00000
     63      -7.3588      2.00000
     64      -7.3422      2.00000
     65      -7.1013      2.00000
     66      -7.0993      2.00000
     67      -7.0726      2.00000
     68      -7.0372      2.00000
     69      -6.7309      2.00000
     70      -6.6750      2.00000
     71      -6.6703      2.00000
     72      -6.6217      2.00000
     73      -6.5953      2.00000
     74      -6.5840      2.00000
     75      -6.4885      2.00000
     76      -6.4869      2.00000
     77      -6.3051      2.00000
     78      -6.3005      2.00000
     79      -6.2249      2.00000
     80      -6.2183      2.00000
     81      -6.0020      2.00000
     82      -5.9204      2.00000
     83      -5.7781      2.00000
     84      -5.7514      2.00000
     85      -5.6541      2.00000
     86      -5.5924      2.00000
     87      -5.5796      2.00000
     88      -5.5469      2.00000
     89      -5.5109      2.00000
     90      -5.4608      2.00000
     91      -5.4115      2.00000
     92      -5.3729      2.00000
     93      -5.2134      2.00000
     94      -5.1974      2.00000
     95      -5.1007      2.00000
     96      -5.0978      2.00000
     97      -4.8521      2.00000
     98      -4.8306      2.00000
     99      -4.7710      2.00000
    100      -4.7233      2.00000
    101      -4.6762      2.00000
    102      -4.6627      2.00000
    103      -4.6122      2.00000
    104      -4.5613      2.00000
    105      -4.5478      2.00000
    106      -4.5123      2.00000
    107      -4.4851      2.00000
    108      -4.4491      2.00000
    109      -4.2616      2.00000
    110      -4.2407      2.00000
    111      -4.2061      2.00000
    112      -4.2026      2.00000
    113      -4.1597      2.00000
    114      -4.0604      2.00000
    115      -4.0583      2.00000
    116      -4.0022      2.00000
    117      -3.4909      2.00000
    118      -3.2127      2.00000
    119      -3.0640      2.00000
    120      -2.9918      2.00000
    121      -2.6183      2.00000
    122      -2.6127      2.00000
    123      -2.5433      2.00000
    124      -2.5337      2.00000
    125      -2.4466      2.00000
    126      -2.4229      2.00000
    127      -2.4093      2.00000
    128      -2.3026      2.00000
    129      -2.3020      2.00000
    130      -2.2635      2.00000
    131      -2.2496      2.00000
    132      -2.1938      2.00000
    133      -2.1835      2.00000
    134      -2.1645      2.00000
    135      -2.1169      2.00000
    136      -2.1048      2.00000
    137      -2.0172      2.00000
    138      -2.0167      2.00000
    139      -1.9465      2.00000
    140      -1.9211      2.00000
    141      -1.8353      2.00000
    142      -1.8176      2.00000
    143      -1.7745      2.00000
    144      -1.7219      2.00000
    145      -1.4767      2.00000
    146      -1.4476      2.00000
    147      -1.2750      2.00000
    148      -1.2674      2.00000
    149      -1.1786      2.00000
    150      -1.1452      2.00000
    151      -1.0648      2.00000
    152      -1.0284      2.00001
    153      -1.0069      2.00005
    154      -0.8851      2.01504
    155      -0.8639      2.02840
    156      -0.8230      2.06374
    157       3.5487      0.00000
    158       3.5733      0.00000
    159       3.7214      0.00000
    160       3.7605      0.00000
    161       3.8020      0.00000
    162       3.8604      0.00000
    163       3.9233      0.00000
    164       3.9593      0.00000
    165       4.1969      0.00000
    166       4.2072      0.00000
    167       4.2897      0.00000
    168       4.3674      0.00000
    169       4.9106      0.00000
    170       5.3497      0.00000
    171       5.5836      0.00000
    172       5.7683      0.00000
    173       6.0285      0.00000
    174       6.1444      0.00000
    175       6.1574      0.00000
    176       6.3171      0.00000
    177       6.3365      0.00000
    178       6.4110      0.00000
    179       6.5730      0.00000
    180       6.7103      0.00000
    181       6.9485      0.00000
    182       6.9760      0.00000
    183       7.1227      0.00000
    184       7.1972      0.00000
    185       7.6628      0.00000
    186       7.6810      0.00000
    187       7.8114      0.00000
    188       7.9217      0.00000
    189       7.9330      0.00000
    190       8.0565      0.00000
    191       8.0912      0.00000
    192       8.1290      0.00000
    193       8.2228      0.00000
    194       8.2400      0.00000
    195       8.3944      0.00000
    196       8.5065      0.00000
    197       8.5410      0.00000
    198       8.6670      0.00000
    199       8.8136      0.00000
    200       8.8989      0.00000
    201       8.9017      0.00000
    202       9.0845      0.00000
    203       9.1809      0.00000
    204       9.2046      0.00000
    205       9.2543      0.00000
    206       9.4722      0.00000
    207       9.5550      0.00000
    208       9.6826      0.00000
    209       9.7516      0.00000
    210       9.8037      0.00000
    211       9.8839      0.00000
    212       9.9223      0.00000
    213       9.9925      0.00000
    214      10.0887      0.00000
    215      10.1239      0.00000
    216      10.2188      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0169      2.00000
      2     -21.9936      2.00000
      3     -21.9658      2.00000
      4     -21.9523      2.00000
      5     -21.8781      2.00000
      6     -21.8760      2.00000
      7     -21.8426      2.00000
      8     -21.8353      2.00000
      9     -21.8121      2.00000
     10     -21.8012      2.00000
     11     -21.7852      2.00000
     12     -21.7757      2.00000
     13     -20.0432      2.00000
     14     -20.0341      2.00000
     15     -20.0326      2.00000
     16     -20.0319      2.00000
     17     -19.7780      2.00000
     18     -19.7491      2.00000
     19     -19.6997      2.00000
     20     -19.6825      2.00000
     21     -19.6025      2.00000
     22     -19.6013      2.00000
     23     -19.5472      2.00000
     24     -19.5447      2.00000
     25     -19.5060      2.00000
     26     -19.5008      2.00000
     27     -19.4685      2.00000
     28     -19.4640      2.00000
     29     -14.4710      2.00000
     30     -14.4656      2.00000
     31     -14.4645      2.00000
     32     -14.4635      2.00000
     33      -9.8354      2.00000
     34      -9.8057      2.00000
     35      -9.7560      2.00000
     36      -9.7152      2.00000
     37      -9.6386      2.00000
     38      -9.6266      2.00000
     39      -9.5852      2.00000
     40      -9.5598      2.00000
     41      -9.3851      2.00000
     42      -9.2999      2.00000
     43      -9.2660      2.00000
     44      -9.2206      2.00000
     45      -8.7231      2.00000
     46      -8.7063      2.00000
     47      -8.5907      2.00000
     48      -8.5763      2.00000
     49      -8.4123      2.00000
     50      -8.3604      2.00000
     51      -8.3028      2.00000
     52      -8.2772      2.00000
     53      -8.2106      2.00000
     54      -8.1360      2.00000
     55      -8.1132      2.00000
     56      -7.9867      2.00000
     57      -7.5385      2.00000
     58      -7.5192      2.00000
     59      -7.4926      2.00000
     60      -7.4695      2.00000
     61      -7.3986      2.00000
     62      -7.3756      2.00000
     63      -7.3632      2.00000
     64      -7.3447      2.00000
     65      -7.0970      2.00000
     66      -7.0906      2.00000
     67      -7.0758      2.00000
     68      -7.0470      2.00000
     69      -6.7523      2.00000
     70      -6.6887      2.00000
     71      -6.6774      2.00000
     72      -6.6446      2.00000
     73      -6.5739      2.00000
     74      -6.5543      2.00000
     75      -6.4766      2.00000
     76      -6.4292      2.00000
     77      -6.3223      2.00000
     78      -6.3089      2.00000
     79      -6.2454      2.00000
     80      -6.2019      2.00000
     81      -5.9884      2.00000
     82      -5.9264      2.00000
     83      -5.8110      2.00000
     84      -5.7786      2.00000
     85      -5.6413      2.00000
     86      -5.6087      2.00000
     87      -5.5737      2.00000
     88      -5.5394      2.00000
     89      -5.5033      2.00000
     90      -5.4850      2.00000
     91      -5.4172      2.00000
     92      -5.3654      2.00000
     93      -5.2240      2.00000
     94      -5.1650      2.00000
     95      -5.1200      2.00000
     96      -5.1052      2.00000
     97      -4.8884      2.00000
     98      -4.8297      2.00000
     99      -4.7763      2.00000
    100      -4.7383      2.00000
    101      -4.6966      2.00000
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    103      -4.6250      2.00000
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    105      -4.5835      2.00000
    106      -4.5137      2.00000
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    110      -4.2481      2.00000
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    113      -4.1153      2.00000
    114      -4.0407      2.00000
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    116      -3.8817      2.00000
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    119      -2.9353      2.00000
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    149      -1.2335      2.00000
    150      -1.1690      2.00000
    151      -1.1345      2.00000
    152      -1.1055      2.00000
    153      -0.9556      2.00081
    154      -0.8921      2.01191
    155      -0.8302      2.05796
    156      -0.7746      2.02733
    157       3.5958      0.00000
    158       3.6409      0.00000
    159       3.7019      0.00000
    160       3.7619      0.00000
    161       3.8262      0.00000
    162       3.8759      0.00000
    163       3.9050      0.00000
    164       3.9479      0.00000
    165       4.1307      0.00000
    166       4.2150      0.00000
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    168       4.3310      0.00000
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    170       5.4355      0.00000
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    187       7.8527      0.00000
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    189       8.0379      0.00000
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    192       8.2206      0.00000
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    213       9.9877      0.00000
    214      10.0335      0.00000
    215      10.1080      0.00000
    216      10.1510      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0168      2.00000
      2     -21.9936      2.00000
      3     -21.9658      2.00000
      4     -21.9523      2.00000
      5     -21.8780      2.00000
      6     -21.8760      2.00000
      7     -21.8426      2.00000
      8     -21.8353      2.00000
      9     -21.8121      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0431      2.00000
     14     -20.0342      2.00000
     15     -20.0328      2.00000
     16     -20.0317      2.00000
     17     -19.7780      2.00000
     18     -19.7492      2.00000
     19     -19.6996      2.00000
     20     -19.6825      2.00000
     21     -19.6025      2.00000
     22     -19.6013      2.00000
     23     -19.5471      2.00000
     24     -19.5447      2.00000
     25     -19.5060      2.00000
     26     -19.5008      2.00000
     27     -19.4688      2.00000
     28     -19.4637      2.00000
     29     -14.4710      2.00000
     30     -14.4655      2.00000
     31     -14.4645      2.00000
     32     -14.4635      2.00000
     33      -9.8353      2.00000
     34      -9.8057      2.00000
     35      -9.7562      2.00000
     36      -9.7151      2.00000
     37      -9.6385      2.00000
     38      -9.6263      2.00000
     39      -9.5861      2.00000
     40      -9.5594      2.00000
     41      -9.3853      2.00000
     42      -9.2993      2.00000
     43      -9.2666      2.00000
     44      -9.2204      2.00000
     45      -8.7178      2.00000
     46      -8.7120      2.00000
     47      -8.5851      2.00000
     48      -8.5821      2.00000
     49      -8.4116      2.00000
     50      -8.3596      2.00000
     51      -8.3033      2.00000
     52      -8.2770      2.00000
     53      -8.2116      2.00000
     54      -8.1349      2.00000
     55      -8.1133      2.00000
     56      -7.9873      2.00000
     57      -7.5384      2.00000
     58      -7.5190      2.00000
     59      -7.4926      2.00000
     60      -7.4697      2.00000
     61      -7.3985      2.00000
     62      -7.3757      2.00000
     63      -7.3632      2.00000
     64      -7.3447      2.00000
     65      -7.0972      2.00000
     66      -7.0904      2.00000
     67      -7.0758      2.00000
     68      -7.0468      2.00000
     69      -6.7522      2.00000
     70      -6.6883      2.00000
     71      -6.6777      2.00000
     72      -6.6446      2.00000
     73      -6.5737      2.00000
     74      -6.5553      2.00000
     75      -6.4765      2.00000
     76      -6.4294      2.00000
     77      -6.3224      2.00000
     78      -6.3091      2.00000
     79      -6.2449      2.00000
     80      -6.2017      2.00000
     81      -5.9884      2.00000
     82      -5.9264      2.00000
     83      -5.8111      2.00000
     84      -5.7787      2.00000
     85      -5.6413      2.00000
     86      -5.6085      2.00000
     87      -5.5736      2.00000
     88      -5.5393      2.00000
     89      -5.5032      2.00000
     90      -5.4849      2.00000
     91      -5.4169      2.00000
     92      -5.3655      2.00000
     93      -5.2251      2.00000
     94      -5.1652      2.00000
     95      -5.1192      2.00000
     96      -5.1056      2.00000
     97      -4.8880      2.00000
     98      -4.8298      2.00000
     99      -4.7762      2.00000
    100      -4.7384      2.00000
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    102      -4.6692      2.00000
    103      -4.6251      2.00000
    104      -4.6127      2.00000
    105      -4.5835      2.00000
    106      -4.5137      2.00000
    107      -4.4626      2.00000
    108      -4.4261      2.00000
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    116      -3.8817      2.00000
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    125      -2.4783      2.00000
    126      -2.4230      2.00000
    127      -2.3660      2.00000
    128      -2.3336      2.00000
    129      -2.2977      2.00000
    130      -2.2731      2.00000
    131      -2.2433      2.00000
    132      -2.2123      2.00000
    133      -2.1744      2.00000
    134      -2.1128      2.00000
    135      -2.0782      2.00000
    136      -2.0485      2.00000
    137      -2.0131      2.00000
    138      -1.9910      2.00000
    139      -1.9609      2.00000
    140      -1.9284      2.00000
    141      -1.8612      2.00000
    142      -1.8002      2.00000
    143      -1.7546      2.00000
    144      -1.7387      2.00000
    145      -1.4826      2.00000
    146      -1.4485      2.00000
    147      -1.3475      2.00000
    148      -1.2884      2.00000
    149      -1.2336      2.00000
    150      -1.1691      2.00000
    151      -1.1344      2.00000
    152      -1.1052      2.00000
    153      -0.9559      2.00079
    154      -0.8918      2.01203
    155      -0.8307      2.05759
    156      -0.7744      2.02655
    157       3.5957      0.00000
    158       3.6409      0.00000
    159       3.7020      0.00000
    160       3.7620      0.00000
    161       3.8257      0.00000
    162       3.8758      0.00000
    163       3.9053      0.00000
    164       3.9479      0.00000
    165       4.1306      0.00000
    166       4.2148      0.00000
    167       4.2625      0.00000
    168       4.3309      0.00000
    169       5.0680      0.00000
    170       5.4353      0.00000
    171       5.5034      0.00000
    172       5.7122      0.00000
    173       5.8472      0.00000
    174       5.9910      0.00000
    175       6.0479      0.00000
    176       6.1659      0.00000
    177       6.3455      0.00000
    178       6.3964      0.00000
    179       6.4613      0.00000
    180       6.6042      0.00000
    181       7.0553      0.00000
    182       7.1060      0.00000
    183       7.2681      0.00000
    184       7.3405      0.00000
    185       7.6649      0.00000
    186       7.7635      0.00000
    187       7.8533      0.00000
    188       7.9520      0.00000
    189       8.0367      0.00000
    190       8.0705      0.00000
    191       8.1401      0.00000
    192       8.2222      0.00000
    193       8.3415      0.00000
    194       8.3686      0.00000
    195       8.4287      0.00000
    196       8.4792      0.00000
    197       8.6134      0.00000
    198       8.6653      0.00000
    199       8.8265      0.00000
    200       8.9446      0.00000
    201       9.0523      0.00000
    202       9.1137      0.00000
    203       9.1682      0.00000
    204       9.2758      0.00000
    205       9.3041      0.00000
    206       9.4127      0.00000
    207       9.5114      0.00000
    208       9.5743      0.00000
    209       9.6617      0.00000
    210       9.7467      0.00000
    211       9.8144      0.00000
    212       9.8996      0.00000
    213       9.9879      0.00000
    214      10.0324      0.00000
    215      10.1069      0.00000
    216      10.1513      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.561   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.576   0.083   0.000   0.659
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.217   2.758   0.000   3.975
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.946 131.267  39.663 249.876

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.75: real time    3.76
    STRESS:  cpu time    7.53: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.91218 -2964.93699 -3819.14538     0.08500     0.16203     0.02297
  Hartree  3196.46004  3661.04850  3275.15998     0.01703     0.03829     0.01934
  E(xc)   -1437.40842 -1435.00938 -1436.88601     0.00005     0.00086     0.00022
  Local   -3194.96735 -4500.09088 -3309.57358    -0.07984    -0.18419    -0.04412
  n-local  -948.38135  -979.44260  -965.28196     0.00062     0.00469    -0.00075
  augment   313.69353   319.29688   317.86630    -0.00071    -0.00082     0.00034
  Kinetic  5261.23123  5254.20727  5293.49756    -0.01095    -0.07871    -0.00735
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.90925     0.26653     0.83066     0.01119    -0.05784    -0.00936
  in kB       1.90641     0.55883     1.74164     0.02347    -0.12128    -0.01961
  external pressure =        1.40 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.884E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.426E-03 -.117E-02 0.342E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.481E-04 0.634E-03 -.519E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.215E-03 -.689E-03 0.805E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.260E-03 -.494E-03 -.136E-02
   0.834E+02 -.987E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.746E+01 -.117E+02   0.589E-03 -.205E-02 0.568E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.214E-03 0.604E-03 -.119E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.955E-04 -.111E-02 0.467E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.432E-03 0.672E-03 -.963E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.131E-03 0.587E-03 0.216E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.354E-04 -.941E-03 -.330E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.227E-03 0.150E-02 0.366E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.675E-03 -.106E-02 -.629E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.398E-03 0.174E-03 0.554E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.292E-03 -.864E-03 -.548E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.170E-03 0.397E-03 -.150E-03
   0.641E+02 -.752E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.890E-03 -.143E-03 -.463E-03
   -.820E+02 -.160E+03 -.483E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.445E-03 0.857E-03 0.977E-03
   0.820E+02 0.160E+03 -.485E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.155E-03 0.545E-04 -.426E-03
   -.820E+02 0.160E+03 -.474E+01   0.913E+02 -.183E+03 -.288E+02   -.931E+01 0.229E+02 0.335E+02   0.140E-02 0.426E-04 -.227E-02
   0.820E+02 -.160E+03 -.485E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.198E-03 -.105E-02 -.143E-03
   0.995E+01 -.161E+03 0.414E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.339E+02   -.554E-03 0.980E-03 0.112E-03
   -.995E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   0.146E-03 -.103E-03 -.196E-03
   0.997E+01 0.161E+03 0.412E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.339E+02   -.147E-03 -.867E-03 0.295E-02
   -.996E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   -.784E-04 -.891E-03 0.142E-03
   -.587E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.137E-04 -.658E-03 0.463E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.745E-04 0.497E-03 -.461E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.130E-03 -.922E-03 0.272E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.317E-03 0.252E-03 -.920E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.301E+01 0.343E+01 -.637E+01   -.102E-04 0.597E-03 0.354E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.560E-04 -.594E-03 -.331E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.216E-03 0.768E-03 0.737E-04
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.401E-03 -.358E-03 -.806E-03
   -.271E+02 0.110E+03 -.467E+01   0.274E+02 -.118E+03 0.452E+01   -.289E+00 0.777E+01 0.151E+00   -.406E-03 0.728E-03 0.466E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.454E+01   0.289E+00 -.777E+01 0.151E+00   0.649E-04 -.137E-03 -.301E-03
   -.271E+02 -.110E+03 -.466E+01   0.274E+02 0.118E+03 0.451E+01   -.290E+00 -.777E+01 0.154E+00   0.390E-03 0.960E-03 0.462E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.454E+01   0.289E+00 0.777E+01 0.151E+00   0.125E-03 0.831E-04 0.306E-04
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.316E+01 0.372E+01 0.292E+01   -.431E-04 -.107E-03 0.125E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.421E-04 0.622E-04 -.104E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.952E-04 -.261E-03 -.260E-04
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.391E-04 0.229E-03 -.232E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.603E-04 0.425E-03 0.184E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.304E-04 -.105E-03 -.128E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.379E-04 0.238E-03 0.123E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.677E-04 -.934E-04 -.212E-03
   -.709E+01 0.548E+02 -.742E+00   0.740E+01 -.604E+02 0.644E+00   -.312E+00 0.569E+01 0.946E-01   -.832E-04 -.367E-05 0.982E-04
   0.709E+01 -.548E+02 -.745E+00   -.740E+01 0.604E+02 0.648E+00   0.312E+00 -.569E+01 0.946E-01   0.726E-05 0.202E-04 -.101E-03
   -.709E+01 -.548E+02 -.740E+00   0.740E+01 0.604E+02 0.643E+00   -.312E+00 -.569E+01 0.950E-01   0.746E-04 0.253E-03 0.111E-03
   0.709E+01 0.548E+02 -.746E+00   -.740E+01 -.604E+02 0.648E+00   0.312E+00 0.569E+01 0.946E-01   0.280E-04 0.112E-03 -.720E-04
   -.118E+02 -.283E+02 0.232E+02   0.124E+02 0.344E+02 -.258E+02   -.516E+00 -.601E+01 0.256E+01   0.106E-03 0.752E-03 0.359E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.309E-04 -.310E-03 -.184E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.123E-04 0.442E-04 0.125E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.127E-04 0.180E-04 -.137E-03
   0.360E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.727E+00 0.465E+01 0.479E+01   0.932E-04 -.728E-03 0.353E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.352E+02   0.728E+00 -.464E+01 0.479E+01   -.409E-04 0.314E-03 -.334E-03
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.211E-04 -.607E-04 0.867E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.505E-04 -.963E-04 -.222E-03
   -.389E+02 0.815E+00 -.191E+02   0.436E+02 -.182E+01 0.236E+02   -.472E+01 0.992E+00 -.457E+01   -.487E-05 0.153E-03 0.434E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.215E-03 0.752E-04 0.109E-03
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.985E-04 -.612E-04 0.971E-04
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.103E-03 -.523E-04 0.220E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.833E+00 -.615E+01 -.346E+01   0.336E-03 0.302E-03 0.299E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.294E-04 -.108E-03 -.756E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.188E-03 0.404E-04 -.238E-05
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.495E-04 -.598E-04 0.637E-06
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.233E-03 0.463E-05 -.663E-04
   -.157E+02 -.323E+02 -.306E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.311E-04 0.904E-04 -.146E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.779E-04 -.182E-03 -.235E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.264E-04 0.479E-04 -.163E-04
   -.511E+02 0.708E+00 0.466E+02   0.560E+02 -.378E+00 -.495E+02   -.493E+01 -.395E+00 0.302E+01   -.114E-03 -.705E-04 0.582E-02
   0.511E+02 -.348E+00 0.463E+02   -.560E+02 -.113E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.958E-04 0.368E-03 -.390E-03
   -.511E+02 -.348E+00 0.464E+02   0.561E+02 -.113E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   -.818E-04 -.138E-04 0.676E-03
   0.511E+02 0.348E+00 0.463E+02   -.561E+02 0.113E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.634E-04 -.332E-03 -.407E-03
   0.140E+03 0.201E+02 0.405E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.203E-02 0.573E-03 0.131E-02
   -.140E+03 -.201E+02 0.402E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.705E-03 0.161E-03 -.953E-04
   0.140E+03 -.201E+02 0.405E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.953E-03 -.394E-03 0.410E-03
   -.140E+03 0.201E+02 0.403E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.334E-03 -.110E-03 -.723E-04
   -.310E+02 0.555E+01 -.111E+01   0.303E+02 -.569E+01 0.987E+00   0.641E+00 0.144E+00 0.117E+00   0.528E-03 0.270E-04 0.389E-03
   0.310E+02 -.555E+01 -.112E+01   -.303E+02 0.569E+01 0.100E+01   -.643E+00 -.145E+00 0.114E+00   0.359E-03 0.120E-02 -.850E-03
   -.310E+02 -.552E+01 -.111E+01   0.304E+02 0.566E+01 0.996E+00   0.642E+00 -.139E+00 0.113E+00   -.220E-03 -.144E-02 0.229E-02
   0.310E+02 0.554E+01 -.112E+01   -.304E+02 -.568E+01 0.101E+01   -.641E+00 0.146E+00 0.115E+00   0.664E-03 -.241E-02 -.360E-02
 -----------------------------------------------------------------------------------------------
   -.108E-01 -.284E-01 -.870E+02   -.117E-12 -.291E-12 -.167E-12   0.675E-02 0.339E-01 0.869E+02   0.316E-02 -.519E-02 0.326E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008176     -0.000132      0.002188
      5.85174      4.41008      7.77832         0.008344     -0.000829      0.002967
      7.23227      0.58482      2.05292        -0.008511     -0.000060      0.002618
      1.49040      7.06570      7.77832         0.008300      0.000642      0.002198
      1.17849      1.78907      2.03720        -0.003166      0.007717      0.004185
      7.54419      5.86146      7.76259         0.002076     -0.006405      0.002700
      5.53982      2.03619      2.03720        -0.002296     -0.006388      0.003248
      3.18285      5.61433      7.76259         0.002164      0.006264      0.001761
      3.88750      5.58035      0.47905        -0.001055      0.001203     -0.002137
      4.83517      2.07017      6.20445         0.001093     -0.001122     -0.001143
      8.24884      5.89543      0.47905        -0.002129     -0.001274     -0.000967
      0.47384      1.75509      6.20445         0.001515      0.001575     -0.001888
      2.19921      7.04183      0.44383         0.003169     -0.000015     -0.001419
      6.52346      0.60869      6.16923        -0.002915      0.000277     -0.000739
      6.56055      4.43396      0.44383         0.002701     -0.000263     -0.000608
      2.16213      3.21657      6.16923        -0.002648      0.000395     -0.001358
      4.95944      4.93485      3.06032         0.001992     -0.004550     -0.005331
      3.76324      2.71567      8.78572        -0.002065      0.004322     -0.006679
      0.59810      6.54093      3.06032         0.000786      0.008188      0.004255
      8.12457      1.10959      8.78572        -0.002030     -0.004116     -0.006645
      4.40000      4.87738      5.22096        -0.000322     -0.006199      0.002423
      4.32268      2.77314     10.94636        -0.000000      0.006225      0.002307
      0.03866      6.59841      5.22096         0.000091      0.003646      0.004742
      8.68401      1.05212     10.94636         0.000112     -0.006283      0.001482
      2.37244      2.12406      1.73943         0.015625     -0.015639     -0.014238
      6.35023      5.52646      7.46483        -0.014470      0.016262     -0.013638
      6.73378      1.70120      1.73943         0.014900      0.015996     -0.013904
      1.98889      5.94933      7.46483        -0.014373     -0.015838     -0.013805
      2.81168      6.04831      0.95156        -0.006186     -0.007612      0.014615
      5.91099      1.60222      6.67695         0.005480      0.007294      0.013070
      7.17302      5.42748      0.95156        -0.004218      0.007949      0.013254
      1.54966      2.22304      6.67695         0.005299     -0.007747      0.013344
      4.70718      4.30298      4.13649        -0.000727      0.014632      0.004719
      4.01549      3.34754      9.86189         0.000879     -0.014406      0.005522
      0.34584      7.17281      4.13649         0.000639     -0.010755     -0.003336
      8.37683      0.47772      9.86189         0.000920      0.014367      0.005689
      2.98832      1.39735      1.17067        -0.001203      0.002124      0.000946
      5.73435      6.25318      6.89606         0.000976     -0.002144      0.001067
      7.34966      2.42791      1.17067        -0.000985     -0.002098      0.001045
      1.37301      5.22261      6.89606         0.000946      0.002133      0.001146
      2.37727      5.57205      1.85315        -0.000348      0.001242     -0.000565
      6.34540      2.07847      7.57855        -0.000275     -0.001127     -0.000464
      6.73861      5.90374      1.85315         0.000394     -0.001140     -0.000577
      1.98406      1.74679      7.57855        -0.000221      0.001107     -0.000604
      4.76269      3.19589      4.11436        -0.000164      0.000854     -0.001213
      3.95998      4.45464      9.83976         0.000209     -0.000974     -0.001200
      0.40136      0.62937      4.11436        -0.000730     -0.000887     -0.000143
      8.32132      7.02115      9.83976         0.000194      0.000955     -0.001197
      0.71609      4.85159      3.47050         0.009531      0.065772     -0.074411
      8.00658      2.79893      9.18840         0.000774     -0.002358      0.001469
      5.07743      6.62420      3.46300        -0.000736     -0.002282      0.001368
      3.64524      1.02633      9.18840         0.000770      0.002333      0.001435
      0.74117      3.15247      3.13074         0.000101      0.021813     -0.004061
      7.98150      4.49805      8.85614         0.002832     -0.007640      0.007984
      5.10251      0.67279      3.13074        -0.002818     -0.007646      0.007849
      3.62016      6.97773      8.85614         0.002827      0.007615      0.007885
      1.38574      3.72703      4.60455        -0.004762     -0.011326     -0.001559
      7.33694      3.92350     10.32994         0.002764     -0.002654     -0.006900
      5.74708      0.09823      4.60455        -0.002692     -0.002708     -0.006974
      2.97560      7.55229     10.32994         0.002644      0.002621     -0.006795
      7.95018      4.68042      4.99747         0.003246     -0.003694     -0.001277
      0.77249      2.97011     10.72287        -0.003677      0.003832     -0.001547
      3.58884      6.79537      4.99747         0.003680      0.003933     -0.001540
      5.13383      0.85515     10.72287        -0.003602     -0.003855     -0.001582
      8.13240      3.03149      5.17369        -0.002438      0.006187     -0.003000
      0.59027      4.61903     10.89909         0.000605     -0.006670     -0.003656
      3.77106      0.79377      5.17369        -0.000600     -0.006811     -0.003789
      4.95161      6.85675     10.89909         0.000608      0.006693     -0.003792
      0.63090      3.88174      3.88237         0.005103     -0.064959      0.065385
      8.09177      3.76879      9.60776        -0.009199      0.005267     -0.001388
      4.99224      7.59405      3.88237         0.009188      0.005276     -0.001489
      3.73043      0.05648      9.60776        -0.009288     -0.005262     -0.001302
      8.04581      3.79255      4.47702        -0.015421     -0.013799      0.009507
      0.67686      3.85797     10.20242         0.010606      0.004114      0.003472
      3.68447      0.03271      4.47702        -0.010589      0.004213      0.003562
      5.03820      7.61781     10.20242         0.010715     -0.004100      0.003099
      4.72373      3.82033      1.26521         0.000737      0.000940     -0.002072
      3.99894      3.83020      6.99060        -0.000409     -0.000687     -0.001277
      0.36239      0.00493      1.26521         0.000650     -0.002163     -0.000860
      8.36028      7.64559      6.99060        -0.000740      0.000638     -0.001438
 -----------------------------------------------------------------------------------
    total drift:                               -0.000874      0.000334     -0.158518


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62163240 eV

  energy  without entropy=     -482.63885494  energy(sigma->0) =     -482.62737324

 d Force = 0.4351696E-03[-0.648E-04, 0.935E-03]  d Energy = 0.4225233E-03 0.126E-04
 d Force = 0.6327891E-01[ 0.641E-01, 0.625E-01]  d Ewald  = 0.6329251E-01-0.136E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  45/ 66
  Displacement:        1/  2
  Total:              89/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.03: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   35.61: real time   35.74


----------------------------------------- Iteration   91(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.99: real time    4.99
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.08: real time    5.08

 eigenvalue-minimisations  :  4128
 total energy-change (2. order) : 0.1300534E-04  (-0.4534411E-02)
 number of electron     312.0020645 magnetization 
 augmentation part       51.5863380 magnetization 

 Broyden mixing:
  rms(total) = 0.77882E-02    rms(broyden)= 0.77790E-02
  rms(prec ) = 0.86242E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.30138969
  -Hartree energ DENC   =    -10132.47413581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33243704
  PAW double counting   =     28142.88784040   -28904.02873105
  entropy T*S    EENTRO =         0.01723891
  eigenvalues    EBANDS =     -2544.44407678
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62161851 eV

  energy without entropy =     -482.63885742  energy(sigma->0) =     -482.62736482


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   91(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.43: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.51: real time    5.53

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.1365158E-04  (-0.3814295E-04)
 number of electron     312.0020645 magnetization 
 augmentation part       51.5864907 magnetization 

 Broyden mixing:
  rms(total) = 0.44670E-02    rms(broyden)= 0.44658E-02
  rms(prec ) = 0.49331E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8730
  1.8730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.30138969
  -Hartree energ DENC   =    -10132.41483383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32886171
  PAW double counting   =     28141.95357447   -28903.09407186
  entropy T*S    EENTRO =         0.01724131
  eigenvalues    EBANDS =     -2544.50021275
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62163216 eV

  energy without entropy =     -482.63887348  energy(sigma->0) =     -482.62737927


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   91(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.42: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.49: real time    5.50

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.6384014E-05  (-0.6438831E-05)
 number of electron     312.0020645 magnetization 
 augmentation part       51.5866156 magnetization 

 Broyden mixing:
  rms(total) = 0.12966E-02    rms(broyden)= 0.12960E-02
  rms(prec ) = 0.15121E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5917
  0.9859  2.1975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.30138969
  -Hartree energ DENC   =    -10132.37523881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32661137
  PAW double counting   =     28141.15629332   -28902.29511011
  entropy T*S    EENTRO =         0.01724720
  eigenvalues    EBANDS =     -2544.53925030
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62163855 eV

  energy without entropy =     -482.63888575  energy(sigma->0) =     -482.62738762


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   91(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.49: real time    5.49
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.53: real time    5.54

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) :-0.5786264E-06  (-0.8858507E-06)
 number of electron     312.0020645 magnetization 
 augmentation part       51.5866156 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.30138969
  -Hartree energ DENC   =    -10132.38081737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32695314
  PAW double counting   =     28140.99551784   -28902.13548497
  entropy T*S    EENTRO =         0.01725063
  eigenvalues    EBANDS =     -2544.53286717
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62163913 eV

  energy without entropy =     -482.63888975  energy(sigma->0) =     -482.62738934


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8691
   2-  1s   -505.8692
   3-  1s   -505.8693
   4-  1s   -505.8691
   5-  1s   -506.0263
   6-  1s   -506.0268
   7-  1s   -506.0268
   8-  1s   -506.0268
   9-  1s   -506.0326
  10-  1s   -506.0320
  11-  1s   -506.0330
  12-  1s   -506.0317
  13-  1s   -506.1476
  14-  1s   -506.1469
  15-  1s   -506.1475
  16-  1s   -506.1468
  17-  1s   -505.9738
  18-  1s   -505.9739
  19-  1s   -505.9782
  20-  1s   -505.9739
  21-  1s   -505.9160
  22-  1s   -505.9163
  23-  1s   -505.9166
  24-  1s   -505.9163
  25-  1s   -267.2570
  26-  1s   -267.2571
  27-  1s   -267.2573
  28-  1s   -267.2570
  29-  1s   -267.3750
  30-  1s   -267.3740
  31-  1s   -267.3748
  32-  1s   -267.3739
  33-  1s   -267.2749
  34-  1s   -267.2751
  35-  1s   -267.2771
  36-  1s   -267.2750
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3155
  70-  1s   -378.3145
  71-  1s   -378.3144
  72-  1s   -378.3144
  73-  1s   -376.6126
  74-  1s   -376.6141
  75-  1s   -376.6139
  76-  1s   -376.6140
  77-  1s  -9518.5433  2s  -1151.9874  2p   -997.6376  3s   -123.5718  3p    -77.7691
     
  78-  1s  -9518.5433  2s  -1151.9873  2p   -997.6376  3s   -123.5717  3p    -77.7690
     
  79-  1s  -9518.5435  2s  -1151.9875  2p   -997.6378  3s   -123.5720  3p    -77.7694
     
  80-  1s  -9518.5432  2s  -1151.9872  2p   -997.6375  3s   -123.5716  3p    -77.7690
     

 E-fermi :  -0.6834     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0697      2.00000
      2     -22.0261      2.00000
      3     -21.9420      2.00000
      4     -21.9400      2.00000
      5     -21.8684      2.00000
      6     -21.8676      2.00000
      7     -21.8353      2.00000
      8     -21.8233      2.00000
      9     -21.8087      2.00000
     10     -21.7900      2.00000
     11     -21.7842      2.00000
     12     -21.7674      2.00000
     13     -20.0404      2.00000
     14     -20.0336      2.00000
     15     -20.0314      2.00000
     16     -20.0247      2.00000
     17     -19.8458      2.00000
     18     -19.7952      2.00000
     19     -19.6587      2.00000
     20     -19.6543      2.00000
     21     -19.5994      2.00000
     22     -19.5810      2.00000
     23     -19.5565      2.00000
     24     -19.5428      2.00000
     25     -19.5185      2.00000
     26     -19.4686      2.00000
     27     -19.4672      2.00000
     28     -19.4650      2.00000
     29     -14.4689      2.00000
     30     -14.4669      2.00000
     31     -14.4613      2.00000
     32     -14.4580      2.00000
     33      -9.9367      2.00000
     34      -9.8830      2.00000
     35      -9.8634      2.00000
     36      -9.8047      2.00000
     37      -9.7406      2.00000
     38      -9.6705      2.00000
     39      -9.5966      2.00000
     40      -9.5913      2.00000
     41      -9.2700      2.00000
     42      -9.1524      2.00000
     43      -9.1303      2.00000
     44      -9.0393      2.00000
     45      -8.5977      2.00000
     46      -8.5946      2.00000
     47      -8.5871      2.00000
     48      -8.5663      2.00000
     49      -8.5224      2.00000
     50      -8.5214      2.00000
     51      -8.2615      2.00000
     52      -8.2445      2.00000
     53      -8.2315      2.00000
     54      -8.2245      2.00000
     55      -7.8148      2.00000
     56      -7.6449      2.00000
     57      -7.6281      2.00000
     58      -7.6092      2.00000
     59      -7.5382      2.00000
     60      -7.4425      2.00000
     61      -7.4295      2.00000
     62      -7.4198      2.00000
     63      -7.3521      2.00000
     64      -7.3361      2.00000
     65      -7.1529      2.00000
     66      -7.1369      2.00000
     67      -7.1295      2.00000
     68      -7.0490      2.00000
     69      -6.8059      2.00000
     70      -6.7699      2.00000
     71      -6.7392      2.00000
     72      -6.7292      2.00000
     73      -6.6528      2.00000
     74      -6.5497      2.00000
     75      -6.4864      2.00000
     76      -6.3981      2.00000
     77      -6.2660      2.00000
     78      -6.2068      2.00000
     79      -6.1101      2.00000
     80      -6.0831      2.00000
     81      -6.0538      2.00000
     82      -5.9079      2.00000
     83      -5.7577      2.00000
     84      -5.7154      2.00000
     85      -5.6811      2.00000
     86      -5.5975      2.00000
     87      -5.5753      2.00000
     88      -5.5554      2.00000
     89      -5.4953      2.00000
     90      -5.4481      2.00000
     91      -5.4178      2.00000
     92      -5.4025      2.00000
     93      -5.3012      2.00000
     94      -5.2325      2.00000
     95      -5.1428      2.00000
     96      -5.0648      2.00000
     97      -4.9867      2.00000
     98      -4.9593      2.00000
     99      -4.8243      2.00000
    100      -4.7699      2.00000
    101      -4.7550      2.00000
    102      -4.6333      2.00000
    103      -4.5854      2.00000
    104      -4.5691      2.00000
    105      -4.5183      2.00000
    106      -4.4821      2.00000
    107      -4.4395      2.00000
    108      -4.4193      2.00000
    109      -4.2608      2.00000
    110      -4.2433      2.00000
    111      -4.2037      2.00000
    112      -4.1350      2.00000
    113      -4.0989      2.00000
    114      -3.8960      2.00000
    115      -3.7725      2.00000
    116      -3.7674      2.00000
    117      -3.7468      2.00000
    118      -3.3500      2.00000
    119      -2.9821      2.00000
    120      -2.8444      2.00000
    121      -2.8106      2.00000
    122      -2.7220      2.00000
    123      -2.6723      2.00000
    124      -2.6624      2.00000
    125      -2.5901      2.00000
    126      -2.5054      2.00000
    127      -2.4768      2.00000
    128      -2.4443      2.00000
    129      -2.3616      2.00000
    130      -2.3131      2.00000
    131      -2.2925      2.00000
    132      -2.2895      2.00000
    133      -2.2026      2.00000
    134      -2.1683      2.00000
    135      -2.1078      2.00000
    136      -2.0876      2.00000
    137      -2.0762      2.00000
    138      -2.0560      2.00000
    139      -1.8707      2.00000
    140      -1.8649      2.00000
    141      -1.8266      2.00000
    142      -1.6534      2.00000
    143      -1.6414      2.00000
    144      -1.6304      2.00000
    145      -1.3524      2.00000
    146      -1.3062      2.00000
    147      -1.3059      2.00000
    148      -1.2424      2.00000
    149      -1.2414      2.00000
    150      -1.2140      2.00000
    151      -1.1645      2.00000
    152      -1.0573      2.00000
    153      -1.0273      2.00001
    154      -0.8157      2.06830
    155      -0.7470      1.87104
    156      -0.6972      1.23145
    157       3.5923      0.00000
    158       3.6312      0.00000
    159       3.6914      0.00000
    160       3.7628      0.00000
    161       3.7824      0.00000
    162       3.8887      0.00000
    163       4.0243      0.00000
    164       4.0731      0.00000
    165       4.1127      0.00000
    166       4.1257      0.00000
    167       4.2117      0.00000
    168       4.3917      0.00000
    169       4.6193      0.00000
    170       5.1040      0.00000
    171       5.7011      0.00000
    172       5.8610      0.00000
    173       6.0739      0.00000
    174       6.1391      0.00000
    175       6.3191      0.00000
    176       6.3985      0.00000
    177       6.5801      0.00000
    178       6.5968      0.00000
    179       6.7144      0.00000
    180       6.7671      0.00000
    181       6.8681      0.00000
    182       7.1124      0.00000
    183       7.1316      0.00000
    184       7.4112      0.00000
    185       7.4686      0.00000
    186       7.6084      0.00000
    187       7.7296      0.00000
    188       7.7426      0.00000
    189       7.8661      0.00000
    190       7.9200      0.00000
    191       8.0120      0.00000
    192       8.2298      0.00000
    193       8.2324      0.00000
    194       8.2647      0.00000
    195       8.3182      0.00000
    196       8.4368      0.00000
    197       8.5590      0.00000
    198       8.7079      0.00000
    199       8.7356      0.00000
    200       8.7652      0.00000
    201       8.9241      0.00000
    202       9.0857      0.00000
    203       9.2594      0.00000
    204       9.2761      0.00000
    205       9.2801      0.00000
    206       9.3772      0.00000
    207       9.4433      0.00000
    208       9.5959      0.00000
    209       9.7443      0.00000
    210       9.7465      0.00000
    211       9.7590      0.00000
    212       9.9042      0.00000
    213       9.9965      0.00000
    214      10.1725      0.00000
    215      10.1806      0.00000
    216      10.1923      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0435      2.00000
      2     -22.0050      2.00000
      3     -21.9831      2.00000
      4     -21.9606      2.00000
      5     -21.8562      2.00000
      6     -21.8537      2.00000
      7     -21.8362      2.00000
      8     -21.8297      2.00000
      9     -21.8071      2.00000
     10     -21.7997      2.00000
     11     -21.7816      2.00000
     12     -21.7717      2.00000
     13     -20.0378      2.00000
     14     -20.0338      2.00000
     15     -20.0326      2.00000
     16     -20.0253      2.00000
     17     -19.8039      2.00000
     18     -19.7604      2.00000
     19     -19.7131      2.00000
     20     -19.6910      2.00000
     21     -19.5784      2.00000
     22     -19.5607      2.00000
     23     -19.5504      2.00000
     24     -19.5421      2.00000
     25     -19.5154      2.00000
     26     -19.4888      2.00000
     27     -19.4732      2.00000
     28     -19.4720      2.00000
     29     -14.4669      2.00000
     30     -14.4653      2.00000
     31     -14.4630      2.00000
     32     -14.4593      2.00000
     33      -9.9205      2.00000
     34      -9.8907      2.00000
     35      -9.8382      2.00000
     36      -9.8091      2.00000
     37      -9.7187      2.00000
     38      -9.6560      2.00000
     39      -9.6421      2.00000
     40      -9.6178      2.00000
     41      -9.2392      2.00000
     42      -9.1814      2.00000
     43      -9.0574      2.00000
     44      -9.0248      2.00000
     45      -8.6108      2.00000
     46      -8.6003      2.00000
     47      -8.5849      2.00000
     48      -8.5732      2.00000
     49      -8.4771      2.00000
     50      -8.4171      2.00000
     51      -8.3001      2.00000
     52      -8.2588      2.00000
     53      -8.2431      2.00000
     54      -8.1898      2.00000
     55      -8.1100      2.00000
     56      -7.9648      2.00000
     57      -7.5914      2.00000
     58      -7.5273      2.00000
     59      -7.4517      2.00000
     60      -7.4185      2.00000
     61      -7.4183      2.00000
     62      -7.3911      2.00000
     63      -7.3868      2.00000
     64      -7.3547      2.00000
     65      -7.1432      2.00000
     66      -7.1299      2.00000
     67      -7.0801      2.00000
     68      -7.0578      2.00000
     69      -6.7840      2.00000
     70      -6.7300      2.00000
     71      -6.6842      2.00000
     72      -6.6358      2.00000
     73      -6.5891      2.00000
     74      -6.5633      2.00000
     75      -6.4226      2.00000
     76      -6.3956      2.00000
     77      -6.3061      2.00000
     78      -6.2469      2.00000
     79      -6.2124      2.00000
     80      -6.1390      2.00000
     81      -5.9830      2.00000
     82      -5.8489      2.00000
     83      -5.8428      2.00000
     84      -5.7270      2.00000
     85      -5.6897      2.00000
     86      -5.6153      2.00000
     87      -5.5819      2.00000
     88      -5.5564      2.00000
     89      -5.5082      2.00000
     90      -5.4914      2.00000
     91      -5.4287      2.00000
     92      -5.4171      2.00000
     93      -5.1944      2.00000
     94      -5.1602      2.00000
     95      -5.1479      2.00000
     96      -5.0738      2.00000
     97      -4.8652      2.00000
     98      -4.8112      2.00000
     99      -4.7854      2.00000
    100      -4.6901      2.00000
    101      -4.6794      2.00000
    102      -4.6266      2.00000
    103      -4.6242      2.00000
    104      -4.5687      2.00000
    105      -4.5652      2.00000
    106      -4.5117      2.00000
    107      -4.4950      2.00000
    108      -4.4377      2.00000
    109      -4.2509      2.00000
    110      -4.2290      2.00000
    111      -4.1596      2.00000
    112      -4.1433      2.00000
    113      -4.1031      2.00000
    114      -4.0449      2.00000
    115      -4.0237      2.00000
    116      -3.9783      2.00000
    117      -3.6307      2.00000
    118      -3.2888      2.00000
    119      -3.2718      2.00000
    120      -3.1072      2.00000
    121      -2.6447      2.00000
    122      -2.6423      2.00000
    123      -2.5924      2.00000
    124      -2.5397      2.00000
    125      -2.4782      2.00000
    126      -2.4320      2.00000
    127      -2.4001      2.00000
    128      -2.3959      2.00000
    129      -2.3097      2.00000
    130      -2.2705      2.00000
    131      -2.2414      2.00000
    132      -2.2004      2.00000
    133      -2.1939      2.00000
    134      -2.1642      2.00000
    135      -2.1446      2.00000
    136      -2.1198      2.00000
    137      -2.0770      2.00000
    138      -2.0136      2.00000
    139      -1.9757      2.00000
    140      -1.8604      2.00000
    141      -1.8551      2.00000
    142      -1.7261      2.00000
    143      -1.6654      2.00000
    144      -1.6593      2.00000
    145      -1.3643      2.00000
    146      -1.2939      2.00000
    147      -1.2855      2.00000
    148      -1.2707      2.00000
    149      -1.1883      2.00000
    150      -1.1796      2.00000
    151      -1.0917      2.00000
    152      -1.0399      2.00001
    153      -0.9923      2.00011
    154      -0.9056      2.00730
    155      -0.8504      2.03971
    156      -0.8218      2.06467
    157       3.6023      0.00000
    158       3.6732      0.00000
    159       3.7483      0.00000
    160       3.8150      0.00000
    161       3.8480      0.00000
    162       3.8712      0.00000
    163       3.9508      0.00000
    164       3.9859      0.00000
    165       4.0916      0.00000
    166       4.1527      0.00000
    167       4.2194      0.00000
    168       4.3334      0.00000
    169       4.8234      0.00000
    170       5.2865      0.00000
    171       5.2944      0.00000
    172       5.6498      0.00000
    173       6.0301      0.00000
    174       6.0912      0.00000
    175       6.2618      0.00000
    176       6.3021      0.00000
    177       6.5865      0.00000
    178       6.6039      0.00000
    179       6.7459      0.00000
    180       6.8539      0.00000
    181       6.9326      0.00000
    182       7.0511      0.00000
    183       7.1391      0.00000
    184       7.2964      0.00000
    185       7.4428      0.00000
    186       7.5836      0.00000
    187       7.6255      0.00000
    188       7.8725      0.00000
    189       7.9650      0.00000
    190       7.9945      0.00000
    191       8.1620      0.00000
    192       8.1973      0.00000
    193       8.3446      0.00000
    194       8.4210      0.00000
    195       8.4636      0.00000
    196       8.5291      0.00000
    197       8.6285      0.00000
    198       8.7015      0.00000
    199       8.7915      0.00000
    200       8.9028      0.00000
    201       9.0015      0.00000
    202       9.1241      0.00000
    203       9.1605      0.00000
    204       9.2231      0.00000
    205       9.2474      0.00000
    206       9.2964      0.00000
    207       9.3224      0.00000
    208       9.5386      0.00000
    209       9.6530      0.00000
    210       9.7177      0.00000
    211       9.9618      0.00000
    212      10.0203      0.00000
    213      10.0666      0.00000
    214      10.0994      0.00000
    215      10.1430      0.00000
    216      10.1590      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0391      2.00000
      2     -22.0120      2.00000
      3     -21.9330      2.00000
      4     -21.9313      2.00000
      5     -21.9004      2.00000
      6     -21.8937      2.00000
      7     -21.8300      2.00000
      8     -21.8239      2.00000
      9     -21.8068      2.00000
     10     -21.7992      2.00000
     11     -21.7888      2.00000
     12     -21.7741      2.00000
     13     -20.0358      2.00000
     14     -20.0323      2.00000
     15     -20.0318      2.00000
     16     -20.0243      2.00000
     17     -19.8133      2.00000
     18     -19.7784      2.00000
     19     -19.6555      2.00000
     20     -19.6465      2.00000
     21     -19.6375      2.00000
     22     -19.6329      2.00000
     23     -19.5346      2.00000
     24     -19.5316      2.00000
     25     -19.4987      2.00000
     26     -19.4781      2.00000
     27     -19.4730      2.00000
     28     -19.4713      2.00000
     29     -14.4668      2.00000
     30     -14.4654      2.00000
     31     -14.4629      2.00000
     32     -14.4592      2.00000
     33      -9.8447      2.00000
     34      -9.7946      2.00000
     35      -9.7737      2.00000
     36      -9.7062      2.00000
     37      -9.6738      2.00000
     38      -9.6364      2.00000
     39      -9.5730      2.00000
     40      -9.5264      2.00000
     41      -9.4225      2.00000
     42      -9.2918      2.00000
     43      -9.2446      2.00000
     44      -9.2034      2.00000
     45      -8.7056      2.00000
     46      -8.6934      2.00000
     47      -8.5768      2.00000
     48      -8.5702      2.00000
     49      -8.4433      2.00000
     50      -8.4284      2.00000
     51      -8.2638      2.00000
     52      -8.2581      2.00000
     53      -8.2118      2.00000
     54      -8.1835      2.00000
     55      -8.0534      2.00000
     56      -7.9380      2.00000
     57      -7.5540      2.00000
     58      -7.5181      2.00000
     59      -7.4890      2.00000
     60      -7.4620      2.00000
     61      -7.4228      2.00000
     62      -7.3793      2.00000
     63      -7.3590      2.00000
     64      -7.3424      2.00000
     65      -7.1018      2.00000
     66      -7.1000      2.00000
     67      -7.0733      2.00000
     68      -7.0379      2.00000
     69      -6.7314      2.00000
     70      -6.6752      2.00000
     71      -6.6708      2.00000
     72      -6.6220      2.00000
     73      -6.5953      2.00000
     74      -6.5836      2.00000
     75      -6.4890      2.00000
     76      -6.4870      2.00000
     77      -6.3050      2.00000
     78      -6.3008      2.00000
     79      -6.2250      2.00000
     80      -6.2185      2.00000
     81      -6.0020      2.00000
     82      -5.9202      2.00000
     83      -5.7782      2.00000
     84      -5.7508      2.00000
     85      -5.6537      2.00000
     86      -5.5925      2.00000
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     88      -5.5472      2.00000
     89      -5.5109      2.00000
     90      -5.4603      2.00000
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     92      -5.3729      2.00000
     93      -5.2116      2.00000
     94      -5.1951      2.00000
     95      -5.0994      2.00000
     96      -5.0967      2.00000
     97      -4.8520      2.00000
     98      -4.8304      2.00000
     99      -4.7711      2.00000
    100      -4.7235      2.00000
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    110      -4.2408      2.00000
    111      -4.2062      2.00000
    112      -4.2027      2.00000
    113      -4.1598      2.00000
    114      -4.0604      2.00000
    115      -4.0584      2.00000
    116      -4.0024      2.00000
    117      -3.4907      2.00000
    118      -3.2128      2.00000
    119      -3.0638      2.00000
    120      -2.9918      2.00000
    121      -2.6186      2.00000
    122      -2.6129      2.00000
    123      -2.5436      2.00000
    124      -2.5340      2.00000
    125      -2.4467      2.00000
    126      -2.4230      2.00000
    127      -2.4092      2.00000
    128      -2.3028      2.00000
    129      -2.3022      2.00000
    130      -2.2638      2.00000
    131      -2.2496      2.00000
    132      -2.1938      2.00000
    133      -2.1837      2.00000
    134      -2.1645      2.00000
    135      -2.1170      2.00000
    136      -2.1051      2.00000
    137      -2.0173      2.00000
    138      -2.0169      2.00000
    139      -1.9466      2.00000
    140      -1.9215      2.00000
    141      -1.8355      2.00000
    142      -1.8176      2.00000
    143      -1.7749      2.00000
    144      -1.7221      2.00000
    145      -1.4766      2.00000
    146      -1.4476      2.00000
    147      -1.2748      2.00000
    148      -1.2673      2.00000
    149      -1.1785      2.00000
    150      -1.1450      2.00000
    151      -1.0646      2.00000
    152      -1.0283      2.00001
    153      -1.0067      2.00005
    154      -0.8853      2.01504
    155      -0.8639      2.02849
    156      -0.8229      2.06393
    157       3.5482      0.00000
    158       3.5728      0.00000
    159       3.7211      0.00000
    160       3.7604      0.00000
    161       3.8019      0.00000
    162       3.8601      0.00000
    163       3.9228      0.00000
    164       3.9589      0.00000
    165       4.1968      0.00000
    166       4.2069      0.00000
    167       4.2895      0.00000
    168       4.3672      0.00000
    169       4.9105      0.00000
    170       5.3493      0.00000
    171       5.5832      0.00000
    172       5.7683      0.00000
    173       6.0288      0.00000
    174       6.1438      0.00000
    175       6.1570      0.00000
    176       6.3170      0.00000
    177       6.3364      0.00000
    178       6.4102      0.00000
    179       6.5729      0.00000
    180       6.7098      0.00000
    181       6.9491      0.00000
    182       6.9754      0.00000
    183       7.1232      0.00000
    184       7.1957      0.00000
    185       7.6633      0.00000
    186       7.6805      0.00000
    187       7.8107      0.00000
    188       7.9213      0.00000
    189       7.9327      0.00000
    190       8.0558      0.00000
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    192       8.1272      0.00000
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    194       8.2397      0.00000
    195       8.3935      0.00000
    196       8.5055      0.00000
    197       8.5418      0.00000
    198       8.6674      0.00000
    199       8.8119      0.00000
    200       8.8966      0.00000
    201       8.9012      0.00000
    202       9.0833      0.00000
    203       9.1817      0.00000
    204       9.2042      0.00000
    205       9.2531      0.00000
    206       9.4718      0.00000
    207       9.5525      0.00000
    208       9.6829      0.00000
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    210       9.8032      0.00000
    211       9.8837      0.00000
    212       9.9223      0.00000
    213       9.9900      0.00000
    214      10.0900      0.00000
    215      10.1244      0.00000
    216      10.2165      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9940      2.00000
      3     -21.9662      2.00000
      4     -21.9527      2.00000
      5     -21.8781      2.00000
      6     -21.8761      2.00000
      7     -21.8427      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7758      2.00000
     13     -20.0347      2.00000
     14     -20.0328      2.00000
     15     -20.0317      2.00000
     16     -20.0242      2.00000
     17     -19.7784      2.00000
     18     -19.7496      2.00000
     19     -19.7001      2.00000
     20     -19.6830      2.00000
     21     -19.6027      2.00000
     22     -19.6015      2.00000
     23     -19.5476      2.00000
     24     -19.5451      2.00000
     25     -19.5061      2.00000
     26     -19.5009      2.00000
     27     -19.4687      2.00000
     28     -19.4642      2.00000
     29     -14.4658      2.00000
     30     -14.4648      2.00000
     31     -14.4637      2.00000
     32     -14.4596      2.00000
     33      -9.8350      2.00000
     34      -9.8054      2.00000
     35      -9.7557      2.00000
     36      -9.7155      2.00000
     37      -9.6378      2.00000
     38      -9.6244      2.00000
     39      -9.5848      2.00000
     40      -9.5589      2.00000
     41      -9.3850      2.00000
     42      -9.2987      2.00000
     43      -9.2657      2.00000
     44      -9.2196      2.00000
     45      -8.7178      2.00000
     46      -8.7011      2.00000
     47      -8.5839      2.00000
     48      -8.5703      2.00000
     49      -8.4109      2.00000
     50      -8.3597      2.00000
     51      -8.3026      2.00000
     52      -8.2759      2.00000
     53      -8.2106      2.00000
     54      -8.1348      2.00000
     55      -8.1123      2.00000
     56      -7.9866      2.00000
     57      -7.5386      2.00000
     58      -7.5195      2.00000
     59      -7.4927      2.00000
     60      -7.4697      2.00000
     61      -7.3987      2.00000
     62      -7.3758      2.00000
     63      -7.3632      2.00000
     64      -7.3447      2.00000
     65      -7.0977      2.00000
     66      -7.0917      2.00000
     67      -7.0761      2.00000
     68      -7.0477      2.00000
     69      -6.7525      2.00000
     70      -6.6882      2.00000
     71      -6.6778      2.00000
     72      -6.6446      2.00000
     73      -6.5740      2.00000
     74      -6.5550      2.00000
     75      -6.4768      2.00000
     76      -6.4298      2.00000
     77      -6.3223      2.00000
     78      -6.3092      2.00000
     79      -6.2452      2.00000
     80      -6.2018      2.00000
     81      -5.9884      2.00000
     82      -5.9264      2.00000
     83      -5.8110      2.00000
     84      -5.7783      2.00000
     85      -5.6410      2.00000
     86      -5.6084      2.00000
     87      -5.5738      2.00000
     88      -5.5397      2.00000
     89      -5.5033      2.00000
     90      -5.4846      2.00000
     91      -5.4167      2.00000
     92      -5.3655      2.00000
     93      -5.2232      2.00000
     94      -5.1624      2.00000
     95      -5.1181      2.00000
     96      -5.1043      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7764      2.00000
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    113      -4.1151      2.00000
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    116      -3.8819      2.00000
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    150      -1.1691      2.00000
    151      -1.1341      2.00000
    152      -1.1052      2.00000
    153      -0.9554      2.00082
    154      -0.8919      2.01204
    155      -0.8303      2.05798
    156      -0.7746      2.02692
    157       3.5954      0.00000
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    159       3.7015      0.00000
    160       3.7617      0.00000
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    165       4.1304      0.00000
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    170       5.4354      0.00000
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    179       6.4606      0.00000
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    184       7.3403      0.00000
    185       7.6641      0.00000
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    187       7.8532      0.00000
    188       7.9511      0.00000
    189       8.0362      0.00000
    190       8.0691      0.00000
    191       8.1407      0.00000
    192       8.2207      0.00000
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    194       8.3679      0.00000
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    196       8.4793      0.00000
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    200       8.9414      0.00000
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    203       9.1674      0.00000
    204       9.2747      0.00000
    205       9.3038      0.00000
    206       9.4105      0.00000
    207       9.5104      0.00000
    208       9.5717      0.00000
    209       9.6595      0.00000
    210       9.7457      0.00000
    211       9.8144      0.00000
    212       9.8994      0.00000
    213       9.9862      0.00000
    214      10.0335      0.00000
    215      10.1082      0.00000
    216      10.1518      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0435      2.00000
      2     -22.0050      2.00000
      3     -21.9831      2.00000
      4     -21.9606      2.00000
      5     -21.8562      2.00000
      6     -21.8538      2.00000
      7     -21.8362      2.00000
      8     -21.8296      2.00000
      9     -21.8071      2.00000
     10     -21.7997      2.00000
     11     -21.7816      2.00000
     12     -21.7717      2.00000
     13     -20.0379      2.00000
     14     -20.0338      2.00000
     15     -20.0324      2.00000
     16     -20.0253      2.00000
     17     -19.8039      2.00000
     18     -19.7604      2.00000
     19     -19.7131      2.00000
     20     -19.6910      2.00000
     21     -19.5784      2.00000
     22     -19.5607      2.00000
     23     -19.5504      2.00000
     24     -19.5422      2.00000
     25     -19.5154      2.00000
     26     -19.4888      2.00000
     27     -19.4733      2.00000
     28     -19.4720      2.00000
     29     -14.4670      2.00000
     30     -14.4653      2.00000
     31     -14.4630      2.00000
     32     -14.4593      2.00000
     33      -9.9205      2.00000
     34      -9.8909      2.00000
     35      -9.8379      2.00000
     36      -9.8093      2.00000
     37      -9.7184      2.00000
     38      -9.6564      2.00000
     39      -9.6424      2.00000
     40      -9.6174      2.00000
     41      -9.2391      2.00000
     42      -9.1815      2.00000
     43      -9.0574      2.00000
     44      -9.0248      2.00000
     45      -8.6102      2.00000
     46      -8.6006      2.00000
     47      -8.5858      2.00000
     48      -8.5728      2.00000
     49      -8.4770      2.00000
     50      -8.4169      2.00000
     51      -8.3001      2.00000
     52      -8.2585      2.00000
     53      -8.2427      2.00000
     54      -8.1903      2.00000
     55      -8.1108      2.00000
     56      -7.9644      2.00000
     57      -7.5914      2.00000
     58      -7.5275      2.00000
     59      -7.4516      2.00000
     60      -7.4185      2.00000
     61      -7.4182      2.00000
     62      -7.3911      2.00000
     63      -7.3869      2.00000
     64      -7.3547      2.00000
     65      -7.1430      2.00000
     66      -7.1301      2.00000
     67      -7.0803      2.00000
     68      -7.0576      2.00000
     69      -6.7838      2.00000
     70      -6.7306      2.00000
     71      -6.6837      2.00000
     72      -6.6362      2.00000
     73      -6.5888      2.00000
     74      -6.5632      2.00000
     75      -6.4225      2.00000
     76      -6.3959      2.00000
     77      -6.3059      2.00000
     78      -6.2469      2.00000
     79      -6.2126      2.00000
     80      -6.1390      2.00000
     81      -5.9830      2.00000
     82      -5.8488      2.00000
     83      -5.8427      2.00000
     84      -5.7271      2.00000
     85      -5.6896      2.00000
     86      -5.6153      2.00000
     87      -5.5821      2.00000
     88      -5.5566      2.00000
     89      -5.5082      2.00000
     90      -5.4911      2.00000
     91      -5.4287      2.00000
     92      -5.4169      2.00000
     93      -5.1944      2.00000
     94      -5.1605      2.00000
     95      -5.1479      2.00000
     96      -5.0735      2.00000
     97      -4.8650      2.00000
     98      -4.8113      2.00000
     99      -4.7857      2.00000
    100      -4.6900      2.00000
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    102      -4.6266      2.00000
    103      -4.6241      2.00000
    104      -4.5686      2.00000
    105      -4.5652      2.00000
    106      -4.5117      2.00000
    107      -4.4950      2.00000
    108      -4.4377      2.00000
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    116      -3.9783      2.00000
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    156      -0.8218      2.06466
    157       3.6024      0.00000
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    212      10.0208      0.00000
    213      10.0661      0.00000
    214      10.0989      0.00000
    215      10.1424      0.00000
    216      10.1584      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9940      2.00000
      3     -21.9662      2.00000
      4     -21.9527      2.00000
      5     -21.8781      2.00000
      6     -21.8761      2.00000
      7     -21.8428      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7852      2.00000
     12     -21.7759      2.00000
     13     -20.0349      2.00000
     14     -20.0326      2.00000
     15     -20.0318      2.00000
     16     -20.0243      2.00000
     17     -19.7784      2.00000
     18     -19.7496      2.00000
     19     -19.7001      2.00000
     20     -19.6829      2.00000
     21     -19.6027      2.00000
     22     -19.6015      2.00000
     23     -19.5476      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5009      2.00000
     27     -19.4689      2.00000
     28     -19.4640      2.00000
     29     -14.4657      2.00000
     30     -14.4648      2.00000
     31     -14.4636      2.00000
     32     -14.4596      2.00000
     33      -9.8349      2.00000
     34      -9.8055      2.00000
     35      -9.7555      2.00000
     36      -9.7156      2.00000
     37      -9.6372      2.00000
     38      -9.6250      2.00000
     39      -9.5848      2.00000
     40      -9.5589      2.00000
     41      -9.3851      2.00000
     42      -9.2985      2.00000
     43      -9.2659      2.00000
     44      -9.2196      2.00000
     45      -8.7129      2.00000
     46      -8.7060      2.00000
     47      -8.5798      2.00000
     48      -8.5753      2.00000
     49      -8.4105      2.00000
     50      -8.3581      2.00000
     51      -8.3023      2.00000
     52      -8.2768      2.00000
     53      -8.2107      2.00000
     54      -8.1349      2.00000
     55      -8.1125      2.00000
     56      -7.9868      2.00000
     57      -7.5385      2.00000
     58      -7.5194      2.00000
     59      -7.4929      2.00000
     60      -7.4697      2.00000
     61      -7.3987      2.00000
     62      -7.3758      2.00000
     63      -7.3632      2.00000
     64      -7.3447      2.00000
     65      -7.0977      2.00000
     66      -7.0907      2.00000
     67      -7.0774      2.00000
     68      -7.0473      2.00000
     69      -6.7522      2.00000
     70      -6.6890      2.00000
     71      -6.6771      2.00000
     72      -6.6448      2.00000
     73      -6.5744      2.00000
     74      -6.5548      2.00000
     75      -6.4769      2.00000
     76      -6.4301      2.00000
     77      -6.3225      2.00000
     78      -6.3090      2.00000
     79      -6.2451      2.00000
     80      -6.2015      2.00000
     81      -5.9885      2.00000
     82      -5.9264      2.00000
     83      -5.8110      2.00000
     84      -5.7781      2.00000
     85      -5.6410      2.00000
     86      -5.6085      2.00000
     87      -5.5737      2.00000
     88      -5.5396      2.00000
     89      -5.5032      2.00000
     90      -5.4848      2.00000
     91      -5.4168      2.00000
     92      -5.3653      2.00000
     93      -5.2228      2.00000
     94      -5.1641      2.00000
     95      -5.1183      2.00000
     96      -5.1034      2.00000
     97      -4.8877      2.00000
     98      -4.8300      2.00000
     99      -4.7762      2.00000
    100      -4.7384      2.00000
    101      -4.6968      2.00000
    102      -4.6694      2.00000
    103      -4.6253      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4262      2.00000
    109      -4.2661      2.00000
    110      -4.2483      2.00000
    111      -4.2409      2.00000
    112      -4.2167      2.00000
    113      -4.1149      2.00000
    114      -4.0408      2.00000
    115      -4.0113      2.00000
    116      -3.8819      2.00000
    117      -3.3344      2.00000
    118      -3.1311      2.00000
    119      -2.9352      2.00000
    120      -2.8810      2.00000
    121      -2.8042      2.00000
    122      -2.7640      2.00000
    123      -2.6224      2.00000
    124      -2.5360      2.00000
    125      -2.4783      2.00000
    126      -2.4233      2.00000
    127      -2.3661      2.00000
    128      -2.3337      2.00000
    129      -2.2978      2.00000
    130      -2.2732      2.00000
    131      -2.2435      2.00000
    132      -2.2123      2.00000
    133      -2.1746      2.00000
    134      -2.1129      2.00000
    135      -2.0784      2.00000
    136      -2.0488      2.00000
    137      -2.0134      2.00000
    138      -1.9912      2.00000
    139      -1.9611      2.00000
    140      -1.9285      2.00000
    141      -1.8615      2.00000
    142      -1.8005      2.00000
    143      -1.7550      2.00000
    144      -1.7389      2.00000
    145      -1.4826      2.00000
    146      -1.4482      2.00000
    147      -1.3475      2.00000
    148      -1.2882      2.00000
    149      -1.2336      2.00000
    150      -1.1689      2.00000
    151      -1.1341      2.00000
    152      -1.1051      2.00000
    153      -0.9557      2.00081
    154      -0.8917      2.01210
    155      -0.8304      2.05791
    156      -0.7745      2.02671
    157       3.5954      0.00000
    158       3.6406      0.00000
    159       3.7015      0.00000
    160       3.7617      0.00000
    161       3.8255      0.00000
    162       3.8756      0.00000
    163       3.9046      0.00000
    164       3.9476      0.00000
    165       4.1304      0.00000
    166       4.2148      0.00000
    167       4.2621      0.00000
    168       4.3308      0.00000
    169       5.0678      0.00000
    170       5.4356      0.00000
    171       5.5034      0.00000
    172       5.7113      0.00000
    173       5.8474      0.00000
    174       5.9906      0.00000
    175       6.0468      0.00000
    176       6.1661      0.00000
    177       6.3446      0.00000
    178       6.3962      0.00000
    179       6.4613      0.00000
    180       6.6041      0.00000
    181       7.0562      0.00000
    182       7.1063      0.00000
    183       7.2679      0.00000
    184       7.3393      0.00000
    185       7.6645      0.00000
    186       7.7634      0.00000
    187       7.8532      0.00000
    188       7.9514      0.00000
    189       8.0372      0.00000
    190       8.0676      0.00000
    191       8.1392      0.00000
    192       8.2213      0.00000
    193       8.3412      0.00000
    194       8.3674      0.00000
    195       8.4284      0.00000
    196       8.4798      0.00000
    197       8.6127      0.00000
    198       8.6659      0.00000
    199       8.8248      0.00000
    200       8.9435      0.00000
    201       9.0512      0.00000
    202       9.1139      0.00000
    203       9.1667      0.00000
    204       9.2756      0.00000
    205       9.3031      0.00000
    206       9.4118      0.00000
    207       9.5074      0.00000
    208       9.5714      0.00000
    209       9.6621      0.00000
    210       9.7464      0.00000
    211       9.8145      0.00000
    212       9.8983      0.00000
    213       9.9865      0.00000
    214      10.0341      0.00000
    215      10.1087      0.00000
    216      10.1502      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0391      2.00000
      2     -22.0120      2.00000
      3     -21.9329      2.00000
      4     -21.9313      2.00000
      5     -21.9005      2.00000
      6     -21.8936      2.00000
      7     -21.8295      2.00000
      8     -21.8242      2.00000
      9     -21.8071      2.00000
     10     -21.7991      2.00000
     11     -21.7888      2.00000
     12     -21.7740      2.00000
     13     -20.0356      2.00000
     14     -20.0326      2.00000
     15     -20.0318      2.00000
     16     -20.0242      2.00000
     17     -19.8133      2.00000
     18     -19.7784      2.00000
     19     -19.6556      2.00000
     20     -19.6465      2.00000
     21     -19.6377      2.00000
     22     -19.6327      2.00000
     23     -19.5349      2.00000
     24     -19.5310      2.00000
     25     -19.4991      2.00000
     26     -19.4780      2.00000
     27     -19.4730      2.00000
     28     -19.4712      2.00000
     29     -14.4668      2.00000
     30     -14.4654      2.00000
     31     -14.4629      2.00000
     32     -14.4592      2.00000
     33      -9.8449      2.00000
     34      -9.7946      2.00000
     35      -9.7733      2.00000
     36      -9.7059      2.00000
     37      -9.6733      2.00000
     38      -9.6379      2.00000
     39      -9.5734      2.00000
     40      -9.5260      2.00000
     41      -9.4218      2.00000
     42      -9.2920      2.00000
     43      -9.2440      2.00000
     44      -9.2040      2.00000
     45      -8.7057      2.00000
     46      -8.6939      2.00000
     47      -8.5768      2.00000
     48      -8.5689      2.00000
     49      -8.4437      2.00000
     50      -8.4291      2.00000
     51      -8.2641      2.00000
     52      -8.2576      2.00000
     53      -8.2115      2.00000
     54      -8.1835      2.00000
     55      -8.0538      2.00000
     56      -7.9378      2.00000
     57      -7.5540      2.00000
     58      -7.5181      2.00000
     59      -7.4890      2.00000
     60      -7.4620      2.00000
     61      -7.4228      2.00000
     62      -7.3792      2.00000
     63      -7.3590      2.00000
     64      -7.3424      2.00000
     65      -7.1024      2.00000
     66      -7.0998      2.00000
     67      -7.0729      2.00000
     68      -7.0380      2.00000
     69      -6.7317      2.00000
     70      -6.6751      2.00000
     71      -6.6709      2.00000
     72      -6.6219      2.00000
     73      -6.5951      2.00000
     74      -6.5833      2.00000
     75      -6.4896      2.00000
     76      -6.4871      2.00000
     77      -6.3048      2.00000
     78      -6.3006      2.00000
     79      -6.2251      2.00000
     80      -6.2185      2.00000
     81      -6.0020      2.00000
     82      -5.9202      2.00000
     83      -5.7781      2.00000
     84      -5.7510      2.00000
     85      -5.6535      2.00000
     86      -5.5925      2.00000
     87      -5.5794      2.00000
     88      -5.5472      2.00000
     89      -5.5110      2.00000
     90      -5.4605      2.00000
     91      -5.4116      2.00000
     92      -5.3729      2.00000
     93      -5.2115      2.00000
     94      -5.1955      2.00000
     95      -5.0993      2.00000
     96      -5.0963      2.00000
     97      -4.8520      2.00000
     98      -4.8305      2.00000
     99      -4.7711      2.00000
    100      -4.7235      2.00000
    101      -4.6761      2.00000
    102      -4.6629      2.00000
    103      -4.6124      2.00000
    104      -4.5615      2.00000
    105      -4.5481      2.00000
    106      -4.5125      2.00000
    107      -4.4853      2.00000
    108      -4.4492      2.00000
    109      -4.2619      2.00000
    110      -4.2406      2.00000
    111      -4.2061      2.00000
    112      -4.2028      2.00000
    113      -4.1598      2.00000
    114      -4.0605      2.00000
    115      -4.0585      2.00000
    116      -4.0022      2.00000
    117      -3.4907      2.00000
    118      -3.2128      2.00000
    119      -3.0637      2.00000
    120      -2.9918      2.00000
    121      -2.6187      2.00000
    122      -2.6129      2.00000
    123      -2.5436      2.00000
    124      -2.5339      2.00000
    125      -2.4467      2.00000
    126      -2.4231      2.00000
    127      -2.4094      2.00000
    128      -2.3028      2.00000
    129      -2.3021      2.00000
    130      -2.2639      2.00000
    131      -2.2498      2.00000
    132      -2.1938      2.00000
    133      -2.1837      2.00000
    134      -2.1644      2.00000
    135      -2.1170      2.00000
    136      -2.1050      2.00000
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    138      -2.0168      2.00000
    139      -1.9465      2.00000
    140      -1.9216      2.00000
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    142      -1.8176      2.00000
    143      -1.7749      2.00000
    144      -1.7219      2.00000
    145      -1.4765      2.00000
    146      -1.4474      2.00000
    147      -1.2748      2.00000
    148      -1.2673      2.00000
    149      -1.1785      2.00000
    150      -1.1451      2.00000
    151      -1.0647      2.00000
    152      -1.0283      2.00001
    153      -1.0066      2.00005
    154      -0.8853      2.01504
    155      -0.8639      2.02845
    156      -0.8228      2.06395
    157       3.5482      0.00000
    158       3.5727      0.00000
    159       3.7212      0.00000
    160       3.7603      0.00000
    161       3.8018      0.00000
    162       3.8602      0.00000
    163       3.9228      0.00000
    164       3.9589      0.00000
    165       4.1969      0.00000
    166       4.2068      0.00000
    167       4.2893      0.00000
    168       4.3673      0.00000
    169       4.9105      0.00000
    170       5.3492      0.00000
    171       5.5832      0.00000
    172       5.7683      0.00000
    173       6.0289      0.00000
    174       6.1442      0.00000
    175       6.1573      0.00000
    176       6.3174      0.00000
    177       6.3359      0.00000
    178       6.4091      0.00000
    179       6.5729      0.00000
    180       6.7101      0.00000
    181       6.9492      0.00000
    182       6.9756      0.00000
    183       7.1234      0.00000
    184       7.1956      0.00000
    185       7.6625      0.00000
    186       7.6808      0.00000
    187       7.8116      0.00000
    188       7.9204      0.00000
    189       7.9339      0.00000
    190       8.0561      0.00000
    191       8.0918      0.00000
    192       8.1258      0.00000
    193       8.2220      0.00000
    194       8.2389      0.00000
    195       8.3932      0.00000
    196       8.5063      0.00000
    197       8.5411      0.00000
    198       8.6673      0.00000
    199       8.8121      0.00000
    200       8.8980      0.00000
    201       8.9010      0.00000
    202       9.0833      0.00000
    203       9.1814      0.00000
    204       9.2040      0.00000
    205       9.2526      0.00000
    206       9.4713      0.00000
    207       9.5540      0.00000
    208       9.6826      0.00000
    209       9.7498      0.00000
    210       9.8050      0.00000
    211       9.8845      0.00000
    212       9.9211      0.00000
    213       9.9890      0.00000
    214      10.0902      0.00000
    215      10.1249      0.00000
    216      10.2150      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9940      2.00000
      3     -21.9662      2.00000
      4     -21.9527      2.00000
      5     -21.8782      2.00000
      6     -21.8761      2.00000
      7     -21.8426      2.00000
      8     -21.8356      2.00000
      9     -21.8123      2.00000
     10     -21.8014      2.00000
     11     -21.7852      2.00000
     12     -21.7759      2.00000
     13     -20.0346      2.00000
     14     -20.0328      2.00000
     15     -20.0320      2.00000
     16     -20.0242      2.00000
     17     -19.7784      2.00000
     18     -19.7495      2.00000
     19     -19.7001      2.00000
     20     -19.6829      2.00000
     21     -19.6025      2.00000
     22     -19.6017      2.00000
     23     -19.5472      2.00000
     24     -19.5454      2.00000
     25     -19.5064      2.00000
     26     -19.5007      2.00000
     27     -19.4689      2.00000
     28     -19.4640      2.00000
     29     -14.4658      2.00000
     30     -14.4648      2.00000
     31     -14.4637      2.00000
     32     -14.4595      2.00000
     33      -9.8352      2.00000
     34      -9.8052      2.00000
     35      -9.7551      2.00000
     36      -9.7153      2.00000
     37      -9.6373      2.00000
     38      -9.6261      2.00000
     39      -9.5853      2.00000
     40      -9.5584      2.00000
     41      -9.3845      2.00000
     42      -9.2977      2.00000
     43      -9.2661      2.00000
     44      -9.2203      2.00000
     45      -8.7133      2.00000
     46      -8.7062      2.00000
     47      -8.5788      2.00000
     48      -8.5754      2.00000
     49      -8.4100      2.00000
     50      -8.3594      2.00000
     51      -8.3022      2.00000
     52      -8.2769      2.00000
     53      -8.2107      2.00000
     54      -8.1338      2.00000
     55      -8.1132      2.00000
     56      -7.9868      2.00000
     57      -7.5385      2.00000
     58      -7.5194      2.00000
     59      -7.4928      2.00000
     60      -7.4697      2.00000
     61      -7.3987      2.00000
     62      -7.3758      2.00000
     63      -7.3632      2.00000
     64      -7.3447      2.00000
     65      -7.0987      2.00000
     66      -7.0907      2.00000
     67      -7.0759      2.00000
     68      -7.0477      2.00000
     69      -6.7523      2.00000
     70      -6.6883      2.00000
     71      -6.6779      2.00000
     72      -6.6446      2.00000
     73      -6.5747      2.00000
     74      -6.5547      2.00000
     75      -6.4767      2.00000
     76      -6.4301      2.00000
     77      -6.3224      2.00000
     78      -6.3091      2.00000
     79      -6.2448      2.00000
     80      -6.2017      2.00000
     81      -5.9885      2.00000
     82      -5.9263      2.00000
     83      -5.8111      2.00000
     84      -5.7784      2.00000
     85      -5.6408      2.00000
     86      -5.6080      2.00000
     87      -5.5737      2.00000
     88      -5.5397      2.00000
     89      -5.5033      2.00000
     90      -5.4847      2.00000
     91      -5.4168      2.00000
     92      -5.3655      2.00000
     93      -5.2235      2.00000
     94      -5.1633      2.00000
     95      -5.1180      2.00000
     96      -5.1039      2.00000
     97      -4.8877      2.00000
     98      -4.8299      2.00000
     99      -4.7761      2.00000
    100      -4.7385      2.00000
    101      -4.6967      2.00000
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    103      -4.6253      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4262      2.00000
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    116      -3.8818      2.00000
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    134      -2.1131      2.00000
    135      -2.0784      2.00000
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    138      -1.9910      2.00000
    139      -1.9614      2.00000
    140      -1.9286      2.00000
    141      -1.8614      2.00000
    142      -1.8007      2.00000
    143      -1.7550      2.00000
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    150      -1.1692      2.00000
    151      -1.1339      2.00000
    152      -1.1051      2.00000
    153      -0.9557      2.00081
    154      -0.8918      2.01207
    155      -0.8304      2.05792
    156      -0.7745      2.02664
    157       3.5954      0.00000
    158       3.6406      0.00000
    159       3.7016      0.00000
    160       3.7617      0.00000
    161       3.8254      0.00000
    162       3.8753      0.00000
    163       3.9049      0.00000
    164       3.9478      0.00000
    165       4.1305      0.00000
    166       4.2145      0.00000
    167       4.2622      0.00000
    168       4.3309      0.00000
    169       5.0680      0.00000
    170       5.4353      0.00000
    171       5.5028      0.00000
    172       5.7118      0.00000
    173       5.8472      0.00000
    174       5.9913      0.00000
    175       6.0465      0.00000
    176       6.1660      0.00000
    177       6.3453      0.00000
    178       6.3965      0.00000
    179       6.4608      0.00000
    180       6.6034      0.00000
    181       7.0560      0.00000
    182       7.1066      0.00000
    183       7.2676      0.00000
    184       7.3399      0.00000
    185       7.6642      0.00000
    186       7.7633      0.00000
    187       7.8537      0.00000
    188       7.9511      0.00000
    189       8.0352      0.00000
    190       8.0691      0.00000
    191       8.1393      0.00000
    192       8.2216      0.00000
    193       8.3415      0.00000
    194       8.3686      0.00000
    195       8.4293      0.00000
    196       8.4777      0.00000
    197       8.6131      0.00000
    198       8.6641      0.00000
    199       8.8261      0.00000
    200       8.9433      0.00000
    201       9.0511      0.00000
    202       9.1139      0.00000
    203       9.1666      0.00000
    204       9.2742      0.00000
    205       9.3032      0.00000
    206       9.4126      0.00000
    207       9.5101      0.00000
    208       9.5718      0.00000
    209       9.6614      0.00000
    210       9.7439      0.00000
    211       9.8154      0.00000
    212       9.8996      0.00000
    213       9.9851      0.00000
    214      10.0331      0.00000
    215      10.1090      0.00000
    216      10.1508      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9940      2.00000
      3     -21.9662      2.00000
      4     -21.9527      2.00000
      5     -21.8783      2.00000
      6     -21.8760      2.00000
      7     -21.8426      2.00000
      8     -21.8355      2.00000
      9     -21.8123      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7758      2.00000
     13     -20.0346      2.00000
     14     -20.0329      2.00000
     15     -20.0318      2.00000
     16     -20.0241      2.00000
     17     -19.7784      2.00000
     18     -19.7495      2.00000
     19     -19.7002      2.00000
     20     -19.6829      2.00000
     21     -19.6025      2.00000
     22     -19.6017      2.00000
     23     -19.5473      2.00000
     24     -19.5454      2.00000
     25     -19.5063      2.00000
     26     -19.5007      2.00000
     27     -19.4687      2.00000
     28     -19.4642      2.00000
     29     -14.4658      2.00000
     30     -14.4648      2.00000
     31     -14.4637      2.00000
     32     -14.4595      2.00000
     33      -9.8352      2.00000
     34      -9.8052      2.00000
     35      -9.7550      2.00000
     36      -9.7154      2.00000
     37      -9.6374      2.00000
     38      -9.6264      2.00000
     39      -9.5846      2.00000
     40      -9.5587      2.00000
     41      -9.3844      2.00000
     42      -9.2982      2.00000
     43      -9.2655      2.00000
     44      -9.2204      2.00000
     45      -8.7178      2.00000
     46      -8.7013      2.00000
     47      -8.5844      2.00000
     48      -8.5695      2.00000
     49      -8.4108      2.00000
     50      -8.3599      2.00000
     51      -8.3018      2.00000
     52      -8.2770      2.00000
     53      -8.2100      2.00000
     54      -8.1346      2.00000
     55      -8.1131      2.00000
     56      -7.9863      2.00000
     57      -7.5386      2.00000
     58      -7.5195      2.00000
     59      -7.4928      2.00000
     60      -7.4696      2.00000
     61      -7.3987      2.00000
     62      -7.3757      2.00000
     63      -7.3632      2.00000
     64      -7.3448      2.00000
     65      -7.0982      2.00000
     66      -7.0911      2.00000
     67      -7.0760      2.00000
     68      -7.0480      2.00000
     69      -6.7524      2.00000
     70      -6.6886      2.00000
     71      -6.6777      2.00000
     72      -6.6446      2.00000
     73      -6.5749      2.00000
     74      -6.5539      2.00000
     75      -6.4768      2.00000
     76      -6.4299      2.00000
     77      -6.3224      2.00000
     78      -6.3090      2.00000
     79      -6.2453      2.00000
     80      -6.2018      2.00000
     81      -5.9885      2.00000
     82      -5.9264      2.00000
     83      -5.8109      2.00000
     84      -5.7783      2.00000
     85      -5.6408      2.00000
     86      -5.6083      2.00000
     87      -5.5738      2.00000
     88      -5.5397      2.00000
     89      -5.5033      2.00000
     90      -5.4848      2.00000
     91      -5.4170      2.00000
     92      -5.3654      2.00000
     93      -5.2226      2.00000
     94      -5.1630      2.00000
     95      -5.1187      2.00000
     96      -5.1037      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7762      2.00000
    100      -4.7385      2.00000
    101      -4.6968      2.00000
    102      -4.6693      2.00000
    103      -4.6254      2.00000
    104      -4.6131      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4263      2.00000
    109      -4.2661      2.00000
    110      -4.2483      2.00000
    111      -4.2409      2.00000
    112      -4.2167      2.00000
    113      -4.1151      2.00000
    114      -4.0407      2.00000
    115      -4.0111      2.00000
    116      -3.8818      2.00000
    117      -3.3344      2.00000
    118      -3.1310      2.00000
    119      -2.9353      2.00000
    120      -2.8809      2.00000
    121      -2.8044      2.00000
    122      -2.7641      2.00000
    123      -2.6224      2.00000
    124      -2.5359      2.00000
    125      -2.4784      2.00000
    126      -2.4233      2.00000
    127      -2.3660      2.00000
    128      -2.3339      2.00000
    129      -2.2977      2.00000
    130      -2.2733      2.00000
    131      -2.2434      2.00000
    132      -2.2124      2.00000
    133      -2.1746      2.00000
    134      -2.1129      2.00000
    135      -2.0784      2.00000
    136      -2.0487      2.00000
    137      -2.0135      2.00000
    138      -1.9909      2.00000
    139      -1.9610      2.00000
    140      -1.9287      2.00000
    141      -1.8615      2.00000
    142      -1.8005      2.00000
    143      -1.7551      2.00000
    144      -1.7388      2.00000
    145      -1.4826      2.00000
    146      -1.4481      2.00000
    147      -1.3477      2.00000
    148      -1.2881      2.00000
    149      -1.2336      2.00000
    150      -1.1691      2.00000
    151      -1.1339      2.00000
    152      -1.1052      2.00000
    153      -0.9556      2.00081
    154      -0.8919      2.01201
    155      -0.8302      2.05809
    156      -0.7746      2.02696
    157       3.5954      0.00000
    158       3.6405      0.00000
    159       3.7015      0.00000
    160       3.7617      0.00000
    161       3.8258      0.00000
    162       3.8752      0.00000
    163       3.9047      0.00000
    164       3.9477      0.00000
    165       4.1306      0.00000
    166       4.2148      0.00000
    167       4.2618      0.00000
    168       4.3310      0.00000
    169       5.0678      0.00000
    170       5.4356      0.00000
    171       5.5031      0.00000
    172       5.7119      0.00000
    173       5.8471      0.00000
    174       5.9909      0.00000
    175       6.0455      0.00000
    176       6.1662      0.00000
    177       6.3456      0.00000
    178       6.3971      0.00000
    179       6.4608      0.00000
    180       6.6034      0.00000
    181       7.0567      0.00000
    182       7.1061      0.00000
    183       7.2680      0.00000
    184       7.3394      0.00000
    185       7.6646      0.00000
    186       7.7631      0.00000
    187       7.8532      0.00000
    188       7.9505      0.00000
    189       8.0365      0.00000
    190       8.0680      0.00000
    191       8.1406      0.00000
    192       8.2199      0.00000
    193       8.3410      0.00000
    194       8.3699      0.00000
    195       8.4286      0.00000
    196       8.4787      0.00000
    197       8.6124      0.00000
    198       8.6650      0.00000
    199       8.8268      0.00000
    200       8.9420      0.00000
    201       9.0507      0.00000
    202       9.1145      0.00000
    203       9.1675      0.00000
    204       9.2745      0.00000
    205       9.3035      0.00000
    206       9.4117      0.00000
    207       9.5093      0.00000
    208       9.5698      0.00000
    209       9.6617      0.00000
    210       9.7454      0.00000
    211       9.8149      0.00000
    212       9.8994      0.00000
    213       9.9849      0.00000
    214      10.0340      0.00000
    215      10.1102      0.00000
    216      10.1505      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.570   0.081   0.000   0.652
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.663
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.755   0.000   3.972
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.940 131.262  39.663 249.865

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.55: real time    7.56
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.92706 -2965.70536 -3818.75171    -0.08538    -0.15279    -0.02142
  Hartree  3196.39653  3660.91435  3275.07109    -0.01904    -0.03612    -0.02147
  E(xc)   -1437.39158 -1434.99225 -1436.86741    -0.00007    -0.00090    -0.00019
  Local   -3194.86232 -4499.46094 -3309.72831     0.08247     0.17483     0.04628
  n-local  -948.34785  -979.38825  -965.24399    -0.00062    -0.00489     0.00077
  augment   313.69341   319.29897   317.86168     0.00059     0.00070    -0.00016
  Kinetic  5261.13504  5254.26963  5293.21680     0.01146     0.07625     0.00799
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.88992     0.12988     0.75189    -0.01060     0.05709     0.01180
  in kB       1.86588     0.27232     1.57648    -0.02222     0.11969     0.02475
  external pressure =        1.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.775E-03 0.614E-03 -.230E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.227E-03 0.311E-03 0.211E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.167E-04 -.915E-03 -.200E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.102E-03 0.233E-04 0.192E-02
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.293E-03 0.254E-03 -.185E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.466E-03 0.645E-03 0.232E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.180E-03 -.520E-03 -.199E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.260E-03 0.335E-03 0.204E-02
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.619E-04 0.274E-03 -.875E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.409E-04 -.655E-03 0.127E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.768E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.850E-03 -.383E-03 -.378E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.335E-03 -.145E-02 0.157E-02
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.603E-03 -.533E-03 -.763E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.342E-03 -.335E-03 0.117E-02
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.644E-03 0.580E-03 -.102E-02
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.116E-02 -.143E-02 0.231E-02
   -.820E+02 -.160E+03 -.485E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.106E-03 0.776E-03 -.240E-02
   0.820E+02 0.160E+03 -.483E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.276E-03 0.301E-04 0.168E-02
   -.820E+02 0.160E+03 -.493E+01   0.913E+02 -.183E+03 -.286E+02   -.931E+01 0.228E+02 0.335E+02   0.458E-03 0.616E-03 -.686E-02
   0.820E+02 -.160E+03 -.483E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.969E-04 -.405E-03 0.201E-02
   0.996E+01 -.161E+03 0.413E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.339E+02   0.410E-03 0.427E-03 0.378E-03
   -.996E+01 0.161E+03 0.414E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.338E+02   0.166E-03 0.261E-03 -.218E-03
   0.994E+01 0.161E+03 0.415E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   -.107E-02 0.233E-02 0.130E-02
   -.995E+01 -.161E+03 0.414E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   -.132E-03 -.531E-03 0.608E-05
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   -.103E-03 0.367E-03 -.101E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.154E-03 0.239E-03 0.152E-02
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.576E-04 -.302E-03 -.139E-02
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.494E+01 0.395E+01   0.328E-03 0.571E-03 0.173E-02
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.636E+01   -.648E-03 -.278E-03 -.355E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.306E-03 -.495E-03 0.878E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.495E-03 0.288E-03 -.572E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.864E-05 -.769E-03 0.107E-02
   -.271E+02 0.110E+03 -.468E+01   0.274E+02 -.118E+03 0.454E+01   -.289E+00 0.777E+01 0.151E+00   -.143E-03 0.462E-03 -.952E-03
   0.271E+02 -.110E+03 -.467E+01   -.274E+02 0.118E+03 0.452E+01   0.289E+00 -.777E+01 0.151E+00   0.499E-04 0.953E-04 0.661E-03
   -.271E+02 -.110E+03 -.469E+01   0.274E+02 0.118E+03 0.455E+01   -.289E+00 -.777E+01 0.148E+00   0.734E-05 0.141E-02 -.191E-02
   0.271E+02 0.110E+03 -.467E+01   -.274E+02 -.118E+03 0.452E+01   0.290E+00 0.777E+01 0.151E+00   -.419E-04 -.142E-03 0.807E-03
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.216E-04 -.822E-04 -.215E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.427E-07 0.744E-04 0.294E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.382E-04 0.613E-04 -.314E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.106E-03 0.180E-03 0.620E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.354E-03 -.744E-05 -.332E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.641E-04 -.956E-04 0.293E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.137E-03 0.501E-04 -.372E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.158E-04 -.727E-04 0.292E-03
   -.709E+01 0.548E+02 -.745E+00   0.740E+01 -.604E+02 0.648E+00   -.312E+00 0.569E+01 0.946E-01   -.744E-04 -.712E-04 -.180E-03
   0.709E+01 -.548E+02 -.743E+00   -.740E+01 0.604E+02 0.644E+00   0.312E+00 -.569E+01 0.946E-01   0.846E-05 0.274E-04 0.211E-03
   -.709E+01 -.548E+02 -.747E+00   0.740E+01 0.604E+02 0.649E+00   -.312E+00 -.569E+01 0.942E-01   0.422E-04 0.975E-04 -.259E-03
   0.709E+01 0.548E+02 -.742E+00   -.740E+01 -.604E+02 0.644E+00   0.312E+00 0.569E+01 0.946E-01   -.407E-05 -.863E-05 0.278E-03
   -.116E+02 -.274E+02 0.236E+02   0.121E+02 0.332E+02 -.261E+02   -.503E+00 -.585E+01 0.259E+01   0.180E-03 0.121E-02 -.147E-02
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.646E-05 -.492E-04 0.313E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.111E-04 0.771E-04 -.315E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.349E-04 -.473E-04 0.236E-03
   0.360E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.352E+02   -.728E+00 0.464E+01 0.480E+01   0.182E-03 -.547E-03 -.127E-02
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.338E-04 0.734E-04 0.384E-03
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.272E-05 -.107E-03 -.259E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.165E-04 -.540E-06 0.282E-03
   -.389E+02 0.788E+00 -.191E+02   0.436E+02 -.177E+01 0.236E+02   -.472E+01 0.996E+00 -.457E+01   0.857E-03 -.932E-03 0.355E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.147E-04 0.963E-04 0.222E-03
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.278E-04 -.514E-05 -.768E-04
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.216E-04 -.766E-04 0.147E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.831E+00 -.615E+01 -.346E+01   -.525E-03 0.292E-03 0.205E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.521E-04 0.139E-03 0.961E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.121E-03 0.200E-03 -.571E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.290E-04 -.999E-04 0.138E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.434E+00 0.528E+01 -.467E+01   -.477E-04 -.497E-03 0.235E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.218E-04 0.622E-04 0.215E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.611E-04 -.724E-04 -.139E-05
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.381E-04 -.342E-04 0.399E-04
   -.511E+02 -.972E-02 0.461E+02   0.561E+02 0.606E+00 -.491E+02   -.497E+01 -.536E+00 0.286E+01   0.618E-03 -.575E-02 -.497E-02
   0.511E+02 -.347E+00 0.464E+02   -.561E+02 -.114E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.518E-04 0.320E-03 0.158E-02
   -.511E+02 -.347E+00 0.463E+02   0.561E+02 -.114E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   -.105E-04 -.249E-04 -.954E-03
   0.511E+02 0.347E+00 0.464E+02   -.561E+02 0.114E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.103E-03 -.219E-03 0.113E-02
   0.140E+03 0.201E+02 0.402E+01   -.168E+03 -.250E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.198E-02 -.154E-02 -.479E-03
   -.140E+03 -.201E+02 0.405E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.578E-05 0.455E-03 0.141E-02
   0.140E+03 -.201E+02 0.403E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.176E-03 0.170E-03 -.701E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.166E-03 -.310E-03 0.698E-03
   -.310E+02 0.555E+01 -.111E+01   0.304E+02 -.570E+01 0.993E+00   0.642E+00 0.146E+00 0.115E+00   0.672E-03 0.145E-02 -.393E-02
   0.310E+02 -.555E+01 -.110E+01   -.304E+02 0.570E+01 0.977E+00   -.642E+00 -.145E+00 0.116E+00   0.122E-02 -.179E-03 0.400E-02
   -.310E+02 -.557E+01 -.110E+01   0.303E+02 0.573E+01 0.984E+00   0.642E+00 -.149E+00 0.119E+00   -.423E-03 -.318E-02 -.343E-02
   0.310E+02 0.556E+01 -.110E+01   -.303E+02 -.570E+01 0.972E+00   -.642E+00 0.145E+00 0.116E+00   -.878E-03 -.217E-04 0.386E-02
 -----------------------------------------------------------------------------------------------
   0.109E-01 0.389E-01 -.869E+02   -.203E-12 -.286E-12 -.259E-12   -.127E-01 -.300E-01 0.867E+02   0.112E-02 -.724E-02 -.226E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008454      0.001196      0.001871
      5.85174      4.41008      7.77832         0.008359     -0.000904      0.003053
      7.23227      0.58482      2.05292        -0.008133     -0.000750      0.002703
      1.49040      7.06570      7.77832         0.008395      0.000919      0.002352
      1.17849      1.78907      2.03720        -0.001348      0.005447      0.000358
      7.54419      5.86146      7.76259         0.001992     -0.006456      0.002836
      5.53982      2.03619      2.03720        -0.001890     -0.006525      0.003019
      3.18285      5.61433      7.76259         0.002333      0.006452      0.001913
      3.88750      5.58035      0.47905        -0.002217      0.001233     -0.001054
      4.83517      2.07017      6.20445         0.001171     -0.001265     -0.001124
      8.24884      5.89543      0.47905        -0.000414     -0.001337     -0.000495
      0.47384      1.75509      6.20445         0.001783      0.000974     -0.001808
      2.19921      7.04183      0.44383         0.002873     -0.000779     -0.000528
      6.52346      0.60869      6.16923        -0.003005      0.000188     -0.000864
      6.56055      4.43396      0.44383         0.003272      0.000739     -0.000284
      2.16213      3.21657      6.16923        -0.003358     -0.000618     -0.001931
      4.95944      4.93485      3.06032         0.002010     -0.004322     -0.005919
      3.76324      2.71567      8.78572        -0.002011      0.004393     -0.006494
      0.59810      6.54093      3.06032         0.002948      0.000936     -0.014735
      8.12457      1.10959      8.78572        -0.001955     -0.004394     -0.006134
      4.40000      4.87738      5.22096         0.000026     -0.006355      0.002057
      4.32268      2.77314     10.94636         0.000095      0.006252      0.002518
      0.03866      6.59841      5.22096         0.000105      0.009085      0.000293
      8.68401      1.05212     10.94636         0.000184     -0.006292      0.001819
      2.37244      2.12406      1.73943         0.013702     -0.017186     -0.013979
      6.35023      5.52646      7.46483        -0.014536      0.016405     -0.013946
      6.73378      1.70120      1.73943         0.014425      0.016409     -0.013692
      1.98889      5.94933      7.46483        -0.014854     -0.016660     -0.014378
      2.81168      6.04831      0.95156        -0.004801     -0.006652      0.011971
      5.91099      1.60222      6.67695         0.005456      0.007522      0.013139
      7.17302      5.42748      0.95156        -0.006311      0.006502      0.012819
      1.54966      2.22304      6.67695         0.005534     -0.007460      0.013318
      4.70718      4.30298      4.13649        -0.000881      0.014461      0.005493
      4.01549      3.34754      9.86189         0.000837     -0.014518      0.005274
      0.34584      7.17281      4.13649        -0.002199     -0.019230      0.013391
      8.37683      0.47772      9.86189         0.000768      0.014472      0.005118
      2.98832      1.39735      1.17067        -0.000787      0.002233      0.001121
      5.73435      6.25318      6.89606         0.000988     -0.002222      0.001050
      7.34966      2.42791      1.17067        -0.000953     -0.002256      0.001035
      1.37301      5.22261      6.89606         0.001027      0.002217      0.000940
      2.37727      5.57205      1.85315         0.000900      0.001045     -0.000542
      6.34540      2.07847      7.57855        -0.000284     -0.001150     -0.000533
      6.73861      5.90374      1.85315         0.000209     -0.001105     -0.000443
      1.98406      1.74679      7.57855        -0.000297      0.001142     -0.000507
      4.76269      3.19589      4.11436        -0.000177      0.000970     -0.001266
      3.95998      4.45464      9.83976         0.000200     -0.000964     -0.001279
      0.40136      0.62937      4.11436         0.000359     -0.001372     -0.002301
      8.32132      7.02115      9.83976         0.000191      0.000914     -0.001304
      0.71609      4.85159      3.45550        -0.010982     -0.060266      0.077919
      8.00658      2.79893      9.18840         0.000764     -0.002479      0.001360
      5.07743      6.62420      3.46300        -0.000753     -0.002466      0.001398
      3.64524      1.02633      9.18840         0.000738      0.002423      0.001365
      0.74117      3.15247      3.13074        -0.005613     -0.006229      0.019882
      7.98150      4.49805      8.85614         0.002841     -0.007572      0.007796
      5.10251      0.67279      3.13074        -0.002816     -0.007566      0.007832
      3.62016      6.97773      8.85614         0.002808      0.007521      0.007767
      1.38574      3.72703      4.60455        -0.001027      0.016764     -0.012669
      7.33694      3.92350     10.32994         0.002757     -0.002748     -0.007061
      5.74708      0.09823      4.60455        -0.002704     -0.002708     -0.006956
      2.97560      7.55229     10.32994         0.002764      0.002716     -0.007086
      7.95018      4.68042      4.99747         0.003932     -0.003687     -0.001761
      0.77249      2.97011     10.72287        -0.003597      0.003715     -0.001582
      3.58884      6.79537      4.99747         0.003560      0.003741     -0.001618
      5.13383      0.85515     10.72287        -0.003592     -0.003828     -0.001600
      8.13240      3.03149      5.17369         0.001225      0.007014     -0.004415
      0.59027      4.61903     10.89909         0.000681     -0.006807     -0.004002
      3.77106      0.79377      5.17369        -0.000653     -0.006763     -0.003890
      4.95161      6.85675     10.89909         0.000671      0.006801     -0.003917
      0.63090      3.88174      3.88237         0.012780      0.055143     -0.068372
      8.09177      3.76879      9.60776        -0.009232      0.005334     -0.001385
      4.99224      7.59405      3.88237         0.009224      0.005340     -0.001547
      3.73043      0.05648      9.60776        -0.009354     -0.005358     -0.001197
      8.04581      3.79255      4.47702        -0.006357      0.005515     -0.002634
      0.67686      3.85797     10.20242         0.010616      0.004163      0.003488
      3.68447      0.03271      4.47702        -0.010555      0.004107      0.003649
      5.03820      7.61781     10.20242         0.010732     -0.004194      0.003083
      4.72373      3.82033      1.26521         0.000599      0.000419     -0.001685
      3.99894      3.83020      6.99060        -0.000681     -0.000576     -0.001741
      0.36239      0.00493      1.26521         0.000503      0.000624     -0.002560
      8.36028      7.64559      6.99060        -0.000549      0.000573     -0.001782
 -----------------------------------------------------------------------------------
    total drift:                               -0.000700      0.001675     -0.156350


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62163913 eV

  energy  without entropy=     -482.63888975  energy(sigma->0) =     -482.62738934

 d Force =-0.2630861E-04[-0.117E-02, 0.112E-02]  d Energy = 0.6728993E-05-0.330E-04
 d Force = 0.3895494E+00[ 0.392E+00, 0.387E+00]  d Ewald  = 0.3895892E+00-0.398E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  45/ 66
  Displacement:        2/  2
  Total:              90/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.92: real time    0.92
     LOOP+:  cpu time   34.69: real time   34.78


----------------------------------------- Iteration   92(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.84: real time    4.85
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.94: real time    4.94

 eigenvalue-minimisations  :  3984
 total energy-change (2. order) :-0.4877772E-04  (-0.3112849E-02)
 number of electron     312.0020669 magnetization 
 augmentation part       51.5867961 magnetization 

 Broyden mixing:
  rms(total) = 0.52870E-02    rms(broyden)= 0.52800E-02
  rms(prec ) = 0.58550E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.08565360
  -Hartree energ DENC   =    -10132.52025298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33231144
  PAW double counting   =     28140.88526800   -28902.02494580
  entropy T*S    EENTRO =         0.01727659
  eigenvalues    EBANDS =     -2544.61488945
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62168733 eV

  energy without entropy =     -482.63896392  energy(sigma->0) =     -482.62744619


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   92(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.43: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.51: real time    5.52

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.1622461E-04  (-0.2528614E-04)
 number of electron     312.0020669 magnetization 
 augmentation part       51.5868327 magnetization 

 Broyden mixing:
  rms(total) = 0.30864E-02    rms(broyden)= 0.30854E-02
  rms(prec ) = 0.34082E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8754
  1.8754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.08565360
  -Hartree energ DENC   =    -10132.52550882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33304960
  PAW double counting   =     28141.12177556   -28902.26073282
  entropy T*S    EENTRO =         0.01728431
  eigenvalues    EBANDS =     -2544.61111624
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62170355 eV

  energy without entropy =     -482.63898786  energy(sigma->0) =     -482.62746499


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   92(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.50: real time    5.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.58: real time    5.59

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.2998583E-05  (-0.2594244E-05)
 number of electron     312.0020669 magnetization 
 augmentation part       51.5868301 magnetization 

 Broyden mixing:
  rms(total) = 0.79713E-03    rms(broyden)= 0.79671E-03
  rms(prec ) = 0.91042E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6687
  1.0489  2.2886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.08565360
  -Hartree energ DENC   =    -10132.52615518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33362878
  PAW double counting   =     28141.47188211   -28902.61166714
  entropy T*S    EENTRO =         0.01728593
  eigenvalues    EBANDS =     -2544.61022592
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62170655 eV

  energy without entropy =     -482.63899248  energy(sigma->0) =     -482.62746853


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   92(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.50: real time    5.50
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.54: real time    5.55

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.9784462E-06  (-0.4848550E-06)
 number of electron     312.0020669 magnetization 
 augmentation part       51.5868301 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.08565360
  -Hartree energ DENC   =    -10132.52527513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33372311
  PAW double counting   =     28141.56753844   -28902.70770686
  entropy T*S    EENTRO =         0.01728733
  eigenvalues    EBANDS =     -2544.61081929
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62170753 eV

  energy without entropy =     -482.63899486  energy(sigma->0) =     -482.62746997


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8723
   2-  1s   -505.8697
   3-  1s   -505.8685
   4-  1s   -505.8695
   5-  1s   -506.0297
   6-  1s   -506.0274
   7-  1s   -506.0265
   8-  1s   -506.0272
   9-  1s   -506.0323
  10-  1s   -506.0324
  11-  1s   -506.0315
  12-  1s   -506.0318
  13-  1s   -506.1473
  14-  1s   -506.1473
  15-  1s   -506.1464
  16-  1s   -506.1464
  17-  1s   -505.9742
  18-  1s   -505.9743
  19-  1s   -505.9730
  20-  1s   -505.9743
  21-  1s   -505.9165
  22-  1s   -505.9168
  23-  1s   -505.9155
  24-  1s   -505.9168
  25-  1s   -267.2599
  26-  1s   -267.2576
  27-  1s   -267.2566
  28-  1s   -267.2574
  29-  1s   -267.3744
  30-  1s   -267.3744
  31-  1s   -267.3737
  32-  1s   -267.3738
  33-  1s   -267.2752
  34-  1s   -267.2754
  35-  1s   -267.2743
  36-  1s   -267.2754
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3114
  70-  1s   -378.3144
  71-  1s   -378.3145
  72-  1s   -378.3146
  73-  1s   -376.6146
  74-  1s   -376.6141
  75-  1s   -376.6143
  76-  1s   -376.6141
  77-  1s  -9518.5435  2s  -1151.9875  2p   -997.6378  3s   -123.5720  3p    -77.7693
     
  78-  1s  -9518.5437  2s  -1151.9878  2p   -997.6380  3s   -123.5721  3p    -77.7694
     
  79-  1s  -9518.5434  2s  -1151.9875  2p   -997.6377  3s   -123.5719  3p    -77.7693
     
  80-  1s  -9518.5438  2s  -1151.9878  2p   -997.6381  3s   -123.5721  3p    -77.7695
     

 E-fermi :  -0.6837     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0697      2.00000
      2     -22.0261      2.00000
      3     -21.9418      2.00000
      4     -21.9399      2.00000
      5     -21.8690      2.00000
      6     -21.8681      2.00000
      7     -21.8351      2.00000
      8     -21.8231      2.00000
      9     -21.8088      2.00000
     10     -21.7909      2.00000
     11     -21.7851      2.00000
     12     -21.7676      2.00000
     13     -20.0408      2.00000
     14     -20.0338      2.00000
     15     -20.0315      2.00000
     16     -20.0274      2.00000
     17     -19.8458      2.00000
     18     -19.7952      2.00000
     19     -19.6586      2.00000
     20     -19.6542      2.00000
     21     -19.5998      2.00000
     22     -19.5815      2.00000
     23     -19.5562      2.00000
     24     -19.5425      2.00000
     25     -19.5185      2.00000
     26     -19.4690      2.00000
     27     -19.4678      2.00000
     28     -19.4656      2.00000
     29     -14.4700      2.00000
     30     -14.4687      2.00000
     31     -14.4622      2.00000
     32     -14.4612      2.00000
     33      -9.9370      2.00000
     34      -9.8830      2.00000
     35      -9.8640      2.00000
     36      -9.8054      2.00000
     37      -9.7412      2.00000
     38      -9.6706      2.00000
     39      -9.5967      2.00000
     40      -9.5910      2.00000
     41      -9.2698      2.00000
     42      -9.1526      2.00000
     43      -9.1304      2.00000
     44      -9.0392      2.00000
     45      -8.5982      2.00000
     46      -8.5965      2.00000
     47      -8.5916      2.00000
     48      -8.5706      2.00000
     49      -8.5226      2.00000
     50      -8.5213      2.00000
     51      -8.2596      2.00000
     52      -8.2427      2.00000
     53      -8.2297      2.00000
     54      -8.2194      2.00000
     55      -7.8147      2.00000
     56      -7.6452      2.00000
     57      -7.6282      2.00000
     58      -7.6094      2.00000
     59      -7.5381      2.00000
     60      -7.4435      2.00000
     61      -7.4299      2.00000
     62      -7.4204      2.00000
     63      -7.3522      2.00000
     64      -7.3362      2.00000
     65      -7.1537      2.00000
     66      -7.1376      2.00000
     67      -7.1301      2.00000
     68      -7.0490      2.00000
     69      -6.8062      2.00000
     70      -6.7701      2.00000
     71      -6.7395      2.00000
     72      -6.7288      2.00000
     73      -6.6531      2.00000
     74      -6.5494      2.00000
     75      -6.4862      2.00000
     76      -6.3978      2.00000
     77      -6.2661      2.00000
     78      -6.2072      2.00000
     79      -6.1105      2.00000
     80      -6.0833      2.00000
     81      -6.0539      2.00000
     82      -5.9081      2.00000
     83      -5.7577      2.00000
     84      -5.7160      2.00000
     85      -5.6814      2.00000
     86      -5.5979      2.00000
     87      -5.5755      2.00000
     88      -5.5555      2.00000
     89      -5.4955      2.00000
     90      -5.4486      2.00000
     91      -5.4182      2.00000
     92      -5.4028      2.00000
     93      -5.3018      2.00000
     94      -5.2338      2.00000
     95      -5.1432      2.00000
     96      -5.0658      2.00000
     97      -4.9870      2.00000
     98      -4.9596      2.00000
     99      -4.8249      2.00000
    100      -4.7701      2.00000
    101      -4.7552      2.00000
    102      -4.6335      2.00000
    103      -4.5856      2.00000
    104      -4.5695      2.00000
    105      -4.5186      2.00000
    106      -4.4824      2.00000
    107      -4.4397      2.00000
    108      -4.4195      2.00000
    109      -4.2610      2.00000
    110      -4.2435      2.00000
    111      -4.2040      2.00000
    112      -4.1356      2.00000
    113      -4.0994      2.00000
    114      -3.8962      2.00000
    115      -3.7727      2.00000
    116      -3.7676      2.00000
    117      -3.7469      2.00000
    118      -3.3500      2.00000
    119      -2.9823      2.00000
    120      -2.8445      2.00000
    121      -2.8108      2.00000
    122      -2.7221      2.00000
    123      -2.6725      2.00000
    124      -2.6626      2.00000
    125      -2.5905      2.00000
    126      -2.5055      2.00000
    127      -2.4767      2.00000
    128      -2.4441      2.00000
    129      -2.3615      2.00000
    130      -2.3132      2.00000
    131      -2.2926      2.00000
    132      -2.2897      2.00000
    133      -2.2031      2.00000
    134      -2.1684      2.00000
    135      -2.1081      2.00000
    136      -2.0877      2.00000
    137      -2.0762      2.00000
    138      -2.0561      2.00000
    139      -1.8707      2.00000
    140      -1.8648      2.00000
    141      -1.8268      2.00000
    142      -1.6537      2.00000
    143      -1.6416      2.00000
    144      -1.6304      2.00000
    145      -1.3528      2.00000
    146      -1.3064      2.00000
    147      -1.3061      2.00000
    148      -1.2425      2.00000
    149      -1.2415      2.00000
    150      -1.2139      2.00000
    151      -1.1643      2.00000
    152      -1.0572      2.00000
    153      -1.0269      2.00001
    154      -0.8158      2.06838
    155      -0.7473      1.87141
    156      -0.6974      1.23051
    157       3.5926      0.00000
    158       3.6314      0.00000
    159       3.6914      0.00000
    160       3.7628      0.00000
    161       3.7821      0.00000
    162       3.8888      0.00000
    163       4.0243      0.00000
    164       4.0732      0.00000
    165       4.1127      0.00000
    166       4.1256      0.00000
    167       4.2115      0.00000
    168       4.3916      0.00000
    169       4.6192      0.00000
    170       5.1040      0.00000
    171       5.7011      0.00000
    172       5.8614      0.00000
    173       6.0741      0.00000
    174       6.1395      0.00000
    175       6.3195      0.00000
    176       6.3983      0.00000
    177       6.5799      0.00000
    178       6.5974      0.00000
    179       6.7146      0.00000
    180       6.7668      0.00000
    181       6.8678      0.00000
    182       7.1122      0.00000
    183       7.1318      0.00000
    184       7.4118      0.00000
    185       7.4701      0.00000
    186       7.6093      0.00000
    187       7.7307      0.00000
    188       7.7439      0.00000
    189       7.8675      0.00000
    190       7.9214      0.00000
    191       8.0122      0.00000
    192       8.2317      0.00000
    193       8.2332      0.00000
    194       8.2647      0.00000
    195       8.3186      0.00000
    196       8.4390      0.00000
    197       8.5591      0.00000
    198       8.7081      0.00000
    199       8.7356      0.00000
    200       8.7650      0.00000
    201       8.9242      0.00000
    202       9.0863      0.00000
    203       9.2604      0.00000
    204       9.2764      0.00000
    205       9.2805      0.00000
    206       9.3791      0.00000
    207       9.4437      0.00000
    208       9.5956      0.00000
    209       9.7442      0.00000
    210       9.7465      0.00000
    211       9.7593      0.00000
    212       9.9050      0.00000
    213       9.9973      0.00000
    214      10.1720      0.00000
    215      10.1800      0.00000
    216      10.1912      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0435      2.00000
      2     -22.0049      2.00000
      3     -21.9830      2.00000
      4     -21.9605      2.00000
      5     -21.8567      2.00000
      6     -21.8541      2.00000
      7     -21.8362      2.00000
      8     -21.8298      2.00000
      9     -21.8073      2.00000
     10     -21.8002      2.00000
     11     -21.7822      2.00000
     12     -21.7719      2.00000
     13     -20.0380      2.00000
     14     -20.0339      2.00000
     15     -20.0327      2.00000
     16     -20.0280      2.00000
     17     -19.8038      2.00000
     18     -19.7603      2.00000
     19     -19.7130      2.00000
     20     -19.6909      2.00000
     21     -19.5787      2.00000
     22     -19.5610      2.00000
     23     -19.5503      2.00000
     24     -19.5419      2.00000
     25     -19.5155      2.00000
     26     -19.4895      2.00000
     27     -19.4739      2.00000
     28     -19.4720      2.00000
     29     -14.4681      2.00000
     30     -14.4666      2.00000
     31     -14.4640      2.00000
     32     -14.4628      2.00000
     33      -9.9208      2.00000
     34      -9.8910      2.00000
     35      -9.8386      2.00000
     36      -9.8099      2.00000
     37      -9.7191      2.00000
     38      -9.6561      2.00000
     39      -9.6423      2.00000
     40      -9.6176      2.00000
     41      -9.2391      2.00000
     42      -9.1815      2.00000
     43      -9.0575      2.00000
     44      -9.0246      2.00000
     45      -8.6122      2.00000
     46      -8.6027      2.00000
     47      -8.5876      2.00000
     48      -8.5778      2.00000
     49      -8.4775      2.00000
     50      -8.4162      2.00000
     51      -8.2979      2.00000
     52      -8.2572      2.00000
     53      -8.2412      2.00000
     54      -8.1870      2.00000
     55      -8.1088      2.00000
     56      -7.9650      2.00000
     57      -7.5917      2.00000
     58      -7.5278      2.00000
     59      -7.4517      2.00000
     60      -7.4194      2.00000
     61      -7.4183      2.00000
     62      -7.3913      2.00000
     63      -7.3871      2.00000
     64      -7.3548      2.00000
     65      -7.1442      2.00000
     66      -7.1303      2.00000
     67      -7.0805      2.00000
     68      -7.0581      2.00000
     69      -6.7839      2.00000
     70      -6.7304      2.00000
     71      -6.6843      2.00000
     72      -6.6362      2.00000
     73      -6.5887      2.00000
     74      -6.5629      2.00000
     75      -6.4224      2.00000
     76      -6.3955      2.00000
     77      -6.3064      2.00000
     78      -6.2469      2.00000
     79      -6.2128      2.00000
     80      -6.1389      2.00000
     81      -5.9831      2.00000
     82      -5.8490      2.00000
     83      -5.8428      2.00000
     84      -5.7272      2.00000
     85      -5.6903      2.00000
     86      -5.6158      2.00000
     87      -5.5825      2.00000
     88      -5.5569      2.00000
     89      -5.5084      2.00000
     90      -5.4917      2.00000
     91      -5.4294      2.00000
     92      -5.4175      2.00000
     93      -5.1949      2.00000
     94      -5.1612      2.00000
     95      -5.1484      2.00000
     96      -5.0746      2.00000
     97      -4.8653      2.00000
     98      -4.8115      2.00000
     99      -4.7860      2.00000
    100      -4.6903      2.00000
    101      -4.6797      2.00000
    102      -4.6268      2.00000
    103      -4.6245      2.00000
    104      -4.5689      2.00000
    105      -4.5655      2.00000
    106      -4.5119      2.00000
    107      -4.4952      2.00000
    108      -4.4379      2.00000
    109      -4.2511      2.00000
    110      -4.2292      2.00000
    111      -4.1598      2.00000
    112      -4.1438      2.00000
    113      -4.1037      2.00000
    114      -4.0451      2.00000
    115      -4.0241      2.00000
    116      -3.9786      2.00000
    117      -3.6308      2.00000
    118      -3.2888      2.00000
    119      -3.2720      2.00000
    120      -3.1072      2.00000
    121      -2.6449      2.00000
    122      -2.6424      2.00000
    123      -2.5924      2.00000
    124      -2.5397      2.00000
    125      -2.4783      2.00000
    126      -2.4320      2.00000
    127      -2.3999      2.00000
    128      -2.3958      2.00000
    129      -2.3100      2.00000
    130      -2.2706      2.00000
    131      -2.2416      2.00000
    132      -2.2006      2.00000
    133      -2.1938      2.00000
    134      -2.1643      2.00000
    135      -2.1450      2.00000
    136      -2.1201      2.00000
    137      -2.0773      2.00000
    138      -2.0136      2.00000
    139      -1.9757      2.00000
    140      -1.8604      2.00000
    141      -1.8553      2.00000
    142      -1.7264      2.00000
    143      -1.6656      2.00000
    144      -1.6594      2.00000
    145      -1.3646      2.00000
    146      -1.2941      2.00000
    147      -1.2855      2.00000
    148      -1.2708      2.00000
    149      -1.1886      2.00000
    150      -1.1795      2.00000
    151      -1.0915      2.00000
    152      -1.0401      2.00001
    153      -0.9922      2.00011
    154      -0.9058      2.00734
    155      -0.8504      2.04000
    156      -0.8219      2.06481
    157       3.6024      0.00000
    158       3.6732      0.00000
    159       3.7484      0.00000
    160       3.8150      0.00000
    161       3.8478      0.00000
    162       3.8714      0.00000
    163       3.9508      0.00000
    164       3.9860      0.00000
    165       4.0916      0.00000
    166       4.1526      0.00000
    167       4.2194      0.00000
    168       4.3334      0.00000
    169       4.8233      0.00000
    170       5.2866      0.00000
    171       5.2945      0.00000
    172       5.6496      0.00000
    173       6.0298      0.00000
    174       6.0922      0.00000
    175       6.2624      0.00000
    176       6.3018      0.00000
    177       6.5863      0.00000
    178       6.6039      0.00000
    179       6.7460      0.00000
    180       6.8540      0.00000
    181       6.9327      0.00000
    182       7.0517      0.00000
    183       7.1392      0.00000
    184       7.2968      0.00000
    185       7.4433      0.00000
    186       7.5846      0.00000
    187       7.6264      0.00000
    188       7.8734      0.00000
    189       7.9657      0.00000
    190       7.9957      0.00000
    191       8.1631      0.00000
    192       8.1992      0.00000
    193       8.3461      0.00000
    194       8.4221      0.00000
    195       8.4653      0.00000
    196       8.5291      0.00000
    197       8.6289      0.00000
    198       8.7018      0.00000
    199       8.7915      0.00000
    200       8.9028      0.00000
    201       9.0015      0.00000
    202       9.1248      0.00000
    203       9.1625      0.00000
    204       9.2236      0.00000
    205       9.2469      0.00000
    206       9.2967      0.00000
    207       9.3232      0.00000
    208       9.5388      0.00000
    209       9.6534      0.00000
    210       9.7176      0.00000
    211       9.9643      0.00000
    212      10.0221      0.00000
    213      10.0672      0.00000
    214      10.0993      0.00000
    215      10.1411      0.00000
    216      10.1581      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0390      2.00000
      2     -22.0118      2.00000
      3     -21.9327      2.00000
      4     -21.9312      2.00000
      5     -21.9012      2.00000
      6     -21.8941      2.00000
      7     -21.8296      2.00000
      8     -21.8240      2.00000
      9     -21.8071      2.00000
     10     -21.8000      2.00000
     11     -21.7897      2.00000
     12     -21.7742      2.00000
     13     -20.0360      2.00000
     14     -20.0325      2.00000
     15     -20.0319      2.00000
     16     -20.0272      2.00000
     17     -19.8132      2.00000
     18     -19.7782      2.00000
     19     -19.6557      2.00000
     20     -19.6464      2.00000
     21     -19.6378      2.00000
     22     -19.6331      2.00000
     23     -19.5345      2.00000
     24     -19.5309      2.00000
     25     -19.4991      2.00000
     26     -19.4787      2.00000
     27     -19.4738      2.00000
     28     -19.4714      2.00000
     29     -14.4678      2.00000
     30     -14.4668      2.00000
     31     -14.4637      2.00000
     32     -14.4629      2.00000
     33      -9.8450      2.00000
     34      -9.7946      2.00000
     35      -9.7739      2.00000
     36      -9.7056      2.00000
     37      -9.6741      2.00000
     38      -9.6377      2.00000
     39      -9.5736      2.00000
     40      -9.5263      2.00000
     41      -9.4222      2.00000
     42      -9.2921      2.00000
     43      -9.2450      2.00000
     44      -9.2043      2.00000
     45      -8.7072      2.00000
     46      -8.6965      2.00000
     47      -8.5775      2.00000
     48      -8.5744      2.00000
     49      -8.4436      2.00000
     50      -8.4276      2.00000
     51      -8.2613      2.00000
     52      -8.2559      2.00000
     53      -8.2109      2.00000
     54      -8.1808      2.00000
     55      -8.0522      2.00000
     56      -7.9381      2.00000
     57      -7.5542      2.00000
     58      -7.5187      2.00000
     59      -7.4894      2.00000
     60      -7.4628      2.00000
     61      -7.4229      2.00000
     62      -7.3794      2.00000
     63      -7.3591      2.00000
     64      -7.3427      2.00000
     65      -7.1023      2.00000
     66      -7.1004      2.00000
     67      -7.0742      2.00000
     68      -7.0379      2.00000
     69      -6.7314      2.00000
     70      -6.6752      2.00000
     71      -6.6707      2.00000
     72      -6.6218      2.00000
     73      -6.5952      2.00000
     74      -6.5838      2.00000
     75      -6.4891      2.00000
     76      -6.4872      2.00000
     77      -6.3053      2.00000
     78      -6.3007      2.00000
     79      -6.2253      2.00000
     80      -6.2187      2.00000
     81      -6.0021      2.00000
     82      -5.9206      2.00000
     83      -5.7784      2.00000
     84      -5.7513      2.00000
     85      -5.6539      2.00000
     86      -5.5928      2.00000
     87      -5.5796      2.00000
     88      -5.5472      2.00000
     89      -5.5113      2.00000
     90      -5.4608      2.00000
     91      -5.4122      2.00000
     92      -5.3733      2.00000
     93      -5.2124      2.00000
     94      -5.1965      2.00000
     95      -5.0998      2.00000
     96      -5.0974      2.00000
     97      -4.8524      2.00000
     98      -4.8308      2.00000
     99      -4.7714      2.00000
    100      -4.7237      2.00000
    101      -4.6765      2.00000
    102      -4.6631      2.00000
    103      -4.6127      2.00000
    104      -4.5618      2.00000
    105      -4.5483      2.00000
    106      -4.5127      2.00000
    107      -4.4855      2.00000
    108      -4.4495      2.00000
    109      -4.2621      2.00000
    110      -4.2410      2.00000
    111      -4.2064      2.00000
    112      -4.2030      2.00000
    113      -4.1602      2.00000
    114      -4.0608      2.00000
    115      -4.0587      2.00000
    116      -4.0025      2.00000
    117      -3.4910      2.00000
    118      -3.2129      2.00000
    119      -3.0642      2.00000
    120      -2.9920      2.00000
    121      -2.6186      2.00000
    122      -2.6130      2.00000
    123      -2.5437      2.00000
    124      -2.5339      2.00000
    125      -2.4470      2.00000
    126      -2.4232      2.00000
    127      -2.4094      2.00000
    128      -2.3029      2.00000
    129      -2.3022      2.00000
    130      -2.2638      2.00000
    131      -2.2502      2.00000
    132      -2.1940      2.00000
    133      -2.1840      2.00000
    134      -2.1648      2.00000
    135      -2.1172      2.00000
    136      -2.1052      2.00000
    137      -2.0174      2.00000
    138      -2.0169      2.00000
    139      -1.9467      2.00000
    140      -1.9216      2.00000
    141      -1.8356      2.00000
    142      -1.8178      2.00000
    143      -1.7749      2.00000
    144      -1.7219      2.00000
    145      -1.4765      2.00000
    146      -1.4476      2.00000
    147      -1.2751      2.00000
    148      -1.2672      2.00000
    149      -1.1789      2.00000
    150      -1.1447      2.00000
    151      -1.0648      2.00000
    152      -1.0285      2.00001
    153      -1.0067      2.00005
    154      -0.8853      2.01517
    155      -0.8639      2.02871
    156      -0.8230      2.06405
    157       3.5485      0.00000
    158       3.5729      0.00000
    159       3.7212      0.00000
    160       3.7602      0.00000
    161       3.8016      0.00000
    162       3.8603      0.00000
    163       3.9230      0.00000
    164       3.9590      0.00000
    165       4.1970      0.00000
    166       4.2067      0.00000
    167       4.2890      0.00000
    168       4.3674      0.00000
    169       4.9105      0.00000
    170       5.3493      0.00000
    171       5.5835      0.00000
    172       5.7680      0.00000
    173       6.0287      0.00000
    174       6.1443      0.00000
    175       6.1574      0.00000
    176       6.3170      0.00000
    177       6.3370      0.00000
    178       6.4101      0.00000
    179       6.5728      0.00000
    180       6.7104      0.00000
    181       6.9495      0.00000
    182       6.9758      0.00000
    183       7.1232      0.00000
    184       7.1968      0.00000
    185       7.6630      0.00000
    186       7.6816      0.00000
    187       7.8119      0.00000
    188       7.9213      0.00000
    189       7.9336      0.00000
    190       8.0567      0.00000
    191       8.0914      0.00000
    192       8.1281      0.00000
    193       8.2229      0.00000
    194       8.2416      0.00000
    195       8.3945      0.00000
    196       8.5062      0.00000
    197       8.5423      0.00000
    198       8.6673      0.00000
    199       8.8128      0.00000
    200       8.8986      0.00000
    201       8.9015      0.00000
    202       9.0842      0.00000
    203       9.1813      0.00000
    204       9.2042      0.00000
    205       9.2536      0.00000
    206       9.4716      0.00000
    207       9.5543      0.00000
    208       9.6825      0.00000
    209       9.7508      0.00000
    210       9.8052      0.00000
    211       9.8844      0.00000
    212       9.9210      0.00000
    213       9.9892      0.00000
    214      10.0897      0.00000
    215      10.1232      0.00000
    216      10.2166      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9937      2.00000
      3     -21.9662      2.00000
      4     -21.9525      2.00000
      5     -21.8786      2.00000
      6     -21.8768      2.00000
      7     -21.8426      2.00000
      8     -21.8359      2.00000
      9     -21.8124      2.00000
     10     -21.8021      2.00000
     11     -21.7858      2.00000
     12     -21.7760      2.00000
     13     -20.0349      2.00000
     14     -20.0330      2.00000
     15     -20.0319      2.00000
     16     -20.0272      2.00000
     17     -19.7783      2.00000
     18     -19.7493      2.00000
     19     -19.7002      2.00000
     20     -19.6827      2.00000
     21     -19.6028      2.00000
     22     -19.6020      2.00000
     23     -19.5472      2.00000
     24     -19.5453      2.00000
     25     -19.5063      2.00000
     26     -19.5017      2.00000
     27     -19.4695      2.00000
     28     -19.4639      2.00000
     29     -14.4669      2.00000
     30     -14.4657      2.00000
     31     -14.4644      2.00000
     32     -14.4637      2.00000
     33      -9.8353      2.00000
     34      -9.8054      2.00000
     35      -9.7555      2.00000
     36      -9.7152      2.00000
     37      -9.6379      2.00000
     38      -9.6259      2.00000
     39      -9.5852      2.00000
     40      -9.5590      2.00000
     41      -9.3849      2.00000
     42      -9.2986      2.00000
     43      -9.2661      2.00000
     44      -9.2206      2.00000
     45      -8.7180      2.00000
     46      -8.7056      2.00000
     47      -8.5843      2.00000
     48      -8.5751      2.00000
     49      -8.4100      2.00000
     50      -8.3592      2.00000
     51      -8.3019      2.00000
     52      -8.2718      2.00000
     53      -8.2089      2.00000
     54      -8.1348      2.00000
     55      -8.1107      2.00000
     56      -7.9860      2.00000
     57      -7.5387      2.00000
     58      -7.5197      2.00000
     59      -7.4935      2.00000
     60      -7.4698      2.00000
     61      -7.3990      2.00000
     62      -7.3762      2.00000
     63      -7.3633      2.00000
     64      -7.3454      2.00000
     65      -7.0978      2.00000
     66      -7.0930      2.00000
     67      -7.0761      2.00000
     68      -7.0479      2.00000
     69      -6.7525      2.00000
     70      -6.6886      2.00000
     71      -6.6778      2.00000
     72      -6.6445      2.00000
     73      -6.5743      2.00000
     74      -6.5545      2.00000
     75      -6.4768      2.00000
     76      -6.4297      2.00000
     77      -6.3230      2.00000
     78      -6.3093      2.00000
     79      -6.2452      2.00000
     80      -6.2019      2.00000
     81      -5.9885      2.00000
     82      -5.9266      2.00000
     83      -5.8114      2.00000
     84      -5.7786      2.00000
     85      -5.6414      2.00000
     86      -5.6085      2.00000
     87      -5.5741      2.00000
     88      -5.5398      2.00000
     89      -5.5034      2.00000
     90      -5.4852      2.00000
     91      -5.4175      2.00000
     92      -5.3659      2.00000
     93      -5.2238      2.00000
     94      -5.1640      2.00000
     95      -5.1189      2.00000
     96      -5.1048      2.00000
     97      -4.8883      2.00000
     98      -4.8302      2.00000
     99      -4.7766      2.00000
    100      -4.7387      2.00000
    101      -4.6970      2.00000
    102      -4.6696      2.00000
    103      -4.6255      2.00000
    104      -4.6132      2.00000
    105      -4.5839      2.00000
    106      -4.5141      2.00000
    107      -4.4630      2.00000
    108      -4.4265      2.00000
    109      -4.2663      2.00000
    110      -4.2486      2.00000
    111      -4.2411      2.00000
    112      -4.2169      2.00000
    113      -4.1154      2.00000
    114      -4.0413      2.00000
    115      -4.0115      2.00000
    116      -3.8820      2.00000
    117      -3.3347      2.00000
    118      -3.1313      2.00000
    119      -2.9355      2.00000
    120      -2.8810      2.00000
    121      -2.8044      2.00000
    122      -2.7641      2.00000
    123      -2.6226      2.00000
    124      -2.5359      2.00000
    125      -2.4784      2.00000
    126      -2.4234      2.00000
    127      -2.3661      2.00000
    128      -2.3342      2.00000
    129      -2.2980      2.00000
    130      -2.2732      2.00000
    131      -2.2438      2.00000
    132      -2.2127      2.00000
    133      -2.1749      2.00000
    134      -2.1130      2.00000
    135      -2.0788      2.00000
    136      -2.0487      2.00000
    137      -2.0135      2.00000
    138      -1.9912      2.00000
    139      -1.9610      2.00000
    140      -1.9290      2.00000
    141      -1.8616      2.00000
    142      -1.8006      2.00000
    143      -1.7549      2.00000
    144      -1.7388      2.00000
    145      -1.4826      2.00000
    146      -1.4483      2.00000
    147      -1.3478      2.00000
    148      -1.2880      2.00000
    149      -1.2336      2.00000
    150      -1.1696      2.00000
    151      -1.1343      2.00000
    152      -1.1053      2.00000
    153      -0.9548      2.00086
    154      -0.8920      2.01212
    155      -0.8304      2.05817
    156      -0.7746      2.02594
    157       3.5954      0.00000
    158       3.6407      0.00000
    159       3.7019      0.00000
    160       3.7615      0.00000
    161       3.8255      0.00000
    162       3.8755      0.00000
    163       3.9049      0.00000
    164       3.9477      0.00000
    165       4.1306      0.00000
    166       4.2145      0.00000
    167       4.2617      0.00000
    168       4.3311      0.00000
    169       5.0678      0.00000
    170       5.4350      0.00000
    171       5.5031      0.00000
    172       5.7127      0.00000
    173       5.8472      0.00000
    174       5.9913      0.00000
    175       6.0465      0.00000
    176       6.1660      0.00000
    177       6.3454      0.00000
    178       6.3966      0.00000
    179       6.4613      0.00000
    180       6.6034      0.00000
    181       7.0564      0.00000
    182       7.1063      0.00000
    183       7.2682      0.00000
    184       7.3403      0.00000
    185       7.6663      0.00000
    186       7.7635      0.00000
    187       7.8535      0.00000
    188       7.9516      0.00000
    189       8.0379      0.00000
    190       8.0698      0.00000
    191       8.1413      0.00000
    192       8.2209      0.00000
    193       8.3415      0.00000
    194       8.3693      0.00000
    195       8.4301      0.00000
    196       8.4798      0.00000
    197       8.6132      0.00000
    198       8.6651      0.00000
    199       8.8268      0.00000
    200       8.9432      0.00000
    201       9.0516      0.00000
    202       9.1140      0.00000
    203       9.1680      0.00000
    204       9.2750      0.00000
    205       9.3041      0.00000
    206       9.4119      0.00000
    207       9.5103      0.00000
    208       9.5720      0.00000
    209       9.6631      0.00000
    210       9.7451      0.00000
    211       9.8140      0.00000
    212       9.9001      0.00000
    213       9.9863      0.00000
    214      10.0330      0.00000
    215      10.1078      0.00000
    216      10.1516      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0434      2.00000
      2     -22.0049      2.00000
      3     -21.9830      2.00000
      4     -21.9605      2.00000
      5     -21.8565      2.00000
      6     -21.8544      2.00000
      7     -21.8363      2.00000
      8     -21.8297      2.00000
      9     -21.8073      2.00000
     10     -21.8003      2.00000
     11     -21.7821      2.00000
     12     -21.7719      2.00000
     13     -20.0382      2.00000
     14     -20.0339      2.00000
     15     -20.0326      2.00000
     16     -20.0281      2.00000
     17     -19.8038      2.00000
     18     -19.7603      2.00000
     19     -19.7130      2.00000
     20     -19.6909      2.00000
     21     -19.5787      2.00000
     22     -19.5610      2.00000
     23     -19.5503      2.00000
     24     -19.5419      2.00000
     25     -19.5155      2.00000
     26     -19.4895      2.00000
     27     -19.4739      2.00000
     28     -19.4720      2.00000
     29     -14.4680      2.00000
     30     -14.4666      2.00000
     31     -14.4640      2.00000
     32     -14.4628      2.00000
     33      -9.9209      2.00000
     34      -9.8910      2.00000
     35      -9.8386      2.00000
     36      -9.8099      2.00000
     37      -9.7189      2.00000
     38      -9.6564      2.00000
     39      -9.6426      2.00000
     40      -9.6173      2.00000
     41      -9.2389      2.00000
     42      -9.1817      2.00000
     43      -9.0574      2.00000
     44      -9.0248      2.00000
     45      -8.6118      2.00000
     46      -8.6028      2.00000
     47      -8.5879      2.00000
     48      -8.5778      2.00000
     49      -8.4770      2.00000
     50      -8.4171      2.00000
     51      -8.2989      2.00000
     52      -8.2560      2.00000
     53      -8.2385      2.00000
     54      -8.1886      2.00000
     55      -8.1107      2.00000
     56      -7.9641      2.00000
     57      -7.5918      2.00000
     58      -7.5275      2.00000
     59      -7.4517      2.00000
     60      -7.4191      2.00000
     61      -7.4184      2.00000
     62      -7.3913      2.00000
     63      -7.3874      2.00000
     64      -7.3548      2.00000
     65      -7.1436      2.00000
     66      -7.1308      2.00000
     67      -7.0809      2.00000
     68      -7.0578      2.00000
     69      -6.7840      2.00000
     70      -6.7305      2.00000
     71      -6.6840      2.00000
     72      -6.6362      2.00000
     73      -6.5888      2.00000
     74      -6.5631      2.00000
     75      -6.4224      2.00000
     76      -6.3957      2.00000
     77      -6.3062      2.00000
     78      -6.2469      2.00000
     79      -6.2128      2.00000
     80      -6.1390      2.00000
     81      -5.9831      2.00000
     82      -5.8490      2.00000
     83      -5.8427      2.00000
     84      -5.7272      2.00000
     85      -5.6904      2.00000
     86      -5.6157      2.00000
     87      -5.5825      2.00000
     88      -5.5569      2.00000
     89      -5.5085      2.00000
     90      -5.4915      2.00000
     91      -5.4293      2.00000
     92      -5.4177      2.00000
     93      -5.1949      2.00000
     94      -5.1612      2.00000
     95      -5.1484      2.00000
     96      -5.0746      2.00000
     97      -4.8653      2.00000
     98      -4.8115      2.00000
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    110      -4.2293      2.00000
    111      -4.1597      2.00000
    112      -4.1439      2.00000
    113      -4.1037      2.00000
    114      -4.0451      2.00000
    115      -4.0241      2.00000
    116      -3.9786      2.00000
    117      -3.6308      2.00000
    118      -3.2888      2.00000
    119      -3.2719      2.00000
    120      -3.1072      2.00000
    121      -2.6448      2.00000
    122      -2.6424      2.00000
    123      -2.5924      2.00000
    124      -2.5398      2.00000
    125      -2.4782      2.00000
    126      -2.4320      2.00000
    127      -2.3999      2.00000
    128      -2.3960      2.00000
    129      -2.3098      2.00000
    130      -2.2706      2.00000
    131      -2.2417      2.00000
    132      -2.2007      2.00000
    133      -2.1937      2.00000
    134      -2.1643      2.00000
    135      -2.1448      2.00000
    136      -2.1201      2.00000
    137      -2.0772      2.00000
    138      -2.0138      2.00000
    139      -1.9758      2.00000
    140      -1.8603      2.00000
    141      -1.8554      2.00000
    142      -1.7265      2.00000
    143      -1.6655      2.00000
    144      -1.6594      2.00000
    145      -1.3645      2.00000
    146      -1.2939      2.00000
    147      -1.2856      2.00000
    148      -1.2710      2.00000
    149      -1.1885      2.00000
    150      -1.1797      2.00000
    151      -1.0916      2.00000
    152      -1.0400      2.00001
    153      -0.9920      2.00012
    154      -0.9060      2.00729
    155      -0.8505      2.03987
    156      -0.8218      2.06490
    157       3.6024      0.00000
    158       3.6732      0.00000
    159       3.7484      0.00000
    160       3.8151      0.00000
    161       3.8477      0.00000
    162       3.8714      0.00000
    163       3.9508      0.00000
    164       3.9860      0.00000
    165       4.0916      0.00000
    166       4.1527      0.00000
    167       4.2194      0.00000
    168       4.3333      0.00000
    169       4.8232      0.00000
    170       5.2867      0.00000
    171       5.2946      0.00000
    172       5.6495      0.00000
    173       6.0298      0.00000
    174       6.0918      0.00000
    175       6.2621      0.00000
    176       6.3022      0.00000
    177       6.5865      0.00000
    178       6.6038      0.00000
    179       6.7461      0.00000
    180       6.8545      0.00000
    181       6.9323      0.00000
    182       7.0513      0.00000
    183       7.1399      0.00000
    184       7.2962      0.00000
    185       7.4432      0.00000
    186       7.5846      0.00000
    187       7.6265      0.00000
    188       7.8739      0.00000
    189       7.9661      0.00000
    190       7.9948      0.00000
    191       8.1631      0.00000
    192       8.1980      0.00000
    193       8.3451      0.00000
    194       8.4237      0.00000
    195       8.4663      0.00000
    196       8.5288      0.00000
    197       8.6288      0.00000
    198       8.7021      0.00000
    199       8.7915      0.00000
    200       8.9024      0.00000
    201       9.0019      0.00000
    202       9.1240      0.00000
    203       9.1621      0.00000
    204       9.2234      0.00000
    205       9.2467      0.00000
    206       9.2980      0.00000
    207       9.3231      0.00000
    208       9.5385      0.00000
    209       9.6527      0.00000
    210       9.7186      0.00000
    211       9.9642      0.00000
    212      10.0213      0.00000
    213      10.0674      0.00000
    214      10.0993      0.00000
    215      10.1426      0.00000
    216      10.1591      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9659      2.00000
      4     -21.9526      2.00000
      5     -21.8790      2.00000
      6     -21.8762      2.00000
      7     -21.8433      2.00000
      8     -21.8356      2.00000
      9     -21.8124      2.00000
     10     -21.8018      2.00000
     11     -21.7858      2.00000
     12     -21.7761      2.00000
     13     -20.0350      2.00000
     14     -20.0327      2.00000
     15     -20.0319      2.00000
     16     -20.0272      2.00000
     17     -19.7782      2.00000
     18     -19.7495      2.00000
     19     -19.6998      2.00000
     20     -19.6828      2.00000
     21     -19.6030      2.00000
     22     -19.6017      2.00000
     23     -19.5476      2.00000
     24     -19.5452      2.00000
     25     -19.5069      2.00000
     26     -19.5009      2.00000
     27     -19.4687      2.00000
     28     -19.4647      2.00000
     29     -14.4669      2.00000
     30     -14.4657      2.00000
     31     -14.4645      2.00000
     32     -14.4637      2.00000
     33      -9.8353      2.00000
     34      -9.8054      2.00000
     35      -9.7556      2.00000
     36      -9.7149      2.00000
     37      -9.6378      2.00000
     38      -9.6263      2.00000
     39      -9.5853      2.00000
     40      -9.5589      2.00000
     41      -9.3848      2.00000
     42      -9.2989      2.00000
     43      -9.2659      2.00000
     44      -9.2204      2.00000
     45      -8.7173      2.00000
     46      -8.7064      2.00000
     47      -8.5836      2.00000
     48      -8.5762      2.00000
     49      -8.4101      2.00000
     50      -8.3575      2.00000
     51      -8.3015      2.00000
     52      -8.2735      2.00000
     53      -8.2099      2.00000
     54      -8.1345      2.00000
     55      -8.1091      2.00000
     56      -7.9867      2.00000
     57      -7.5395      2.00000
     58      -7.5195      2.00000
     59      -7.4930      2.00000
     60      -7.4703      2.00000
     61      -7.3991      2.00000
     62      -7.3758      2.00000
     63      -7.3635      2.00000
     64      -7.3450      2.00000
     65      -7.0978      2.00000
     66      -7.0910      2.00000
     67      -7.0783      2.00000
     68      -7.0477      2.00000
     69      -6.7525      2.00000
     70      -6.6886      2.00000
     71      -6.6774      2.00000
     72      -6.6449      2.00000
     73      -6.5745      2.00000
     74      -6.5546      2.00000
     75      -6.4769      2.00000
     76      -6.4298      2.00000
     77      -6.3226      2.00000
     78      -6.3089      2.00000
     79      -6.2453      2.00000
     80      -6.2021      2.00000
     81      -5.9886      2.00000
     82      -5.9266      2.00000
     83      -5.8111      2.00000
     84      -5.7788      2.00000
     85      -5.6413      2.00000
     86      -5.6085      2.00000
     87      -5.5741      2.00000
     88      -5.5398      2.00000
     89      -5.5036      2.00000
     90      -5.4849      2.00000
     91      -5.4173      2.00000
     92      -5.3660      2.00000
     93      -5.2238      2.00000
     94      -5.1642      2.00000
     95      -5.1191      2.00000
     96      -5.1047      2.00000
     97      -4.8884      2.00000
     98      -4.8302      2.00000
     99      -4.7765      2.00000
    100      -4.7387      2.00000
    101      -4.6970      2.00000
    102      -4.6696      2.00000
    103      -4.6255      2.00000
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    105      -4.5838      2.00000
    106      -4.5142      2.00000
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    108      -4.4265      2.00000
    109      -4.2663      2.00000
    110      -4.2486      2.00000
    111      -4.2411      2.00000
    112      -4.2168      2.00000
    113      -4.1154      2.00000
    114      -4.0411      2.00000
    115      -4.0115      2.00000
    116      -3.8821      2.00000
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    150      -1.1687      2.00000
    151      -1.1342      2.00000
    152      -1.1048      2.00000
    153      -0.9559      2.00081
    154      -0.8915      2.01232
    155      -0.8304      2.05813
    156      -0.7747      2.02627
    157       3.5957      0.00000
    158       3.6406      0.00000
    159       3.7013      0.00000
    160       3.7617      0.00000
    161       3.8258      0.00000
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    165       4.1306      0.00000
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    168       4.3310      0.00000
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    170       5.4354      0.00000
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    175       6.0468      0.00000
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    177       6.3455      0.00000
    178       6.3967      0.00000
    179       6.4607      0.00000
    180       6.6046      0.00000
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    183       7.2680      0.00000
    184       7.3405      0.00000
    185       7.6654      0.00000
    186       7.7639      0.00000
    187       7.8533      0.00000
    188       7.9523      0.00000
    189       8.0371      0.00000
    190       8.0694      0.00000
    191       8.1416      0.00000
    192       8.2212      0.00000
    193       8.3413      0.00000
    194       8.3688      0.00000
    195       8.4296      0.00000
    196       8.4803      0.00000
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    198       8.6657      0.00000
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    200       8.9440      0.00000
    201       9.0516      0.00000
    202       9.1140      0.00000
    203       9.1684      0.00000
    204       9.2758      0.00000
    205       9.3037      0.00000
    206       9.4120      0.00000
    207       9.5105      0.00000
    208       9.5712      0.00000
    209       9.6623      0.00000
    210       9.7451      0.00000
    211       9.8132      0.00000
    212       9.8998      0.00000
    213       9.9864      0.00000
    214      10.0324      0.00000
    215      10.1079      0.00000
    216      10.1502      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0390      2.00000
      2     -22.0118      2.00000
      3     -21.9327      2.00000
      4     -21.9312      2.00000
      5     -21.9010      2.00000
      6     -21.8942      2.00000
      7     -21.8300      2.00000
      8     -21.8238      2.00000
      9     -21.8073      2.00000
     10     -21.7997      2.00000
     11     -21.7894      2.00000
     12     -21.7745      2.00000
     13     -20.0358      2.00000
     14     -20.0327      2.00000
     15     -20.0319      2.00000
     16     -20.0271      2.00000
     17     -19.8131      2.00000
     18     -19.7782      2.00000
     19     -19.6556      2.00000
     20     -19.6464      2.00000
     21     -19.6377      2.00000
     22     -19.6331      2.00000
     23     -19.5344      2.00000
     24     -19.5311      2.00000
     25     -19.4990      2.00000
     26     -19.4787      2.00000
     27     -19.4738      2.00000
     28     -19.4714      2.00000
     29     -14.4678      2.00000
     30     -14.4668      2.00000
     31     -14.4637      2.00000
     32     -14.4629      2.00000
     33      -9.8450      2.00000
     34      -9.7943      2.00000
     35      -9.7739      2.00000
     36      -9.7059      2.00000
     37      -9.6740      2.00000
     38      -9.6379      2.00000
     39      -9.5734      2.00000
     40      -9.5262      2.00000
     41      -9.4220      2.00000
     42      -9.2924      2.00000
     43      -9.2449      2.00000
     44      -9.2043      2.00000
     45      -8.7073      2.00000
     46      -8.6966      2.00000
     47      -8.5775      2.00000
     48      -8.5738      2.00000
     49      -8.4437      2.00000
     50      -8.4281      2.00000
     51      -8.2638      2.00000
     52      -8.2543      2.00000
     53      -8.2076      2.00000
     54      -8.1821      2.00000
     55      -8.0537      2.00000
     56      -7.9373      2.00000
     57      -7.5544      2.00000
     58      -7.5186      2.00000
     59      -7.4891      2.00000
     60      -7.4627      2.00000
     61      -7.4231      2.00000
     62      -7.3796      2.00000
     63      -7.3595      2.00000
     64      -7.3424      2.00000
     65      -7.1032      2.00000
     66      -7.1000      2.00000
     67      -7.0731      2.00000
     68      -7.0385      2.00000
     69      -6.7314      2.00000
     70      -6.6751      2.00000
     71      -6.6708      2.00000
     72      -6.6219      2.00000
     73      -6.5953      2.00000
     74      -6.5836      2.00000
     75      -6.4891      2.00000
     76      -6.4871      2.00000
     77      -6.3051      2.00000
     78      -6.3008      2.00000
     79      -6.2252      2.00000
     80      -6.2188      2.00000
     81      -6.0022      2.00000
     82      -5.9203      2.00000
     83      -5.7784      2.00000
     84      -5.7515      2.00000
     85      -5.6540      2.00000
     86      -5.5925      2.00000
     87      -5.5796      2.00000
     88      -5.5473      2.00000
     89      -5.5112      2.00000
     90      -5.4614      2.00000
     91      -5.4116      2.00000
     92      -5.3733      2.00000
     93      -5.2124      2.00000
     94      -5.1965      2.00000
     95      -5.0997      2.00000
     96      -5.0975      2.00000
     97      -4.8524      2.00000
     98      -4.8309      2.00000
     99      -4.7714      2.00000
    100      -4.7237      2.00000
    101      -4.6765      2.00000
    102      -4.6631      2.00000
    103      -4.6127      2.00000
    104      -4.5617      2.00000
    105      -4.5483      2.00000
    106      -4.5128      2.00000
    107      -4.4855      2.00000
    108      -4.4495      2.00000
    109      -4.2620      2.00000
    110      -4.2410      2.00000
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    112      -4.2030      2.00000
    113      -4.1600      2.00000
    114      -4.0608      2.00000
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    116      -4.0025      2.00000
    117      -3.4911      2.00000
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    120      -2.9921      2.00000
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    124      -2.5340      2.00000
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    126      -2.4234      2.00000
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    128      -2.3029      2.00000
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    130      -2.2639      2.00000
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    132      -2.1943      2.00000
    133      -2.1837      2.00000
    134      -2.1645      2.00000
    135      -2.1172      2.00000
    136      -2.1051      2.00000
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    138      -2.0169      2.00000
    139      -1.9466      2.00000
    140      -1.9215      2.00000
    141      -1.8357      2.00000
    142      -1.8179      2.00000
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    144      -1.7219      2.00000
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    150      -1.1454      2.00000
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    152      -1.0282      2.00001
    153      -1.0064      2.00005
    154      -0.8852      2.01522
    155      -0.8642      2.02849
    156      -0.8229      2.06412
    157       3.5484      0.00000
    158       3.5730      0.00000
    159       3.7211      0.00000
    160       3.7602      0.00000
    161       3.8018      0.00000
    162       3.8600      0.00000
    163       3.9230      0.00000
    164       3.9591      0.00000
    165       4.1965      0.00000
    166       4.2069      0.00000
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    168       4.3671      0.00000
    169       4.9105      0.00000
    170       5.3493      0.00000
    171       5.5834      0.00000
    172       5.7682      0.00000
    173       6.0289      0.00000
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    175       6.1574      0.00000
    176       6.3177      0.00000
    177       6.3360      0.00000
    178       6.4103      0.00000
    179       6.5727      0.00000
    180       6.7100      0.00000
    181       6.9494      0.00000
    182       6.9763      0.00000
    183       7.1236      0.00000
    184       7.1968      0.00000
    185       7.6629      0.00000
    186       7.6813      0.00000
    187       7.8117      0.00000
    188       7.9212      0.00000
    189       7.9338      0.00000
    190       8.0568      0.00000
    191       8.0916      0.00000
    192       8.1280      0.00000
    193       8.2240      0.00000
    194       8.2413      0.00000
    195       8.3944      0.00000
    196       8.5066      0.00000
    197       8.5413      0.00000
    198       8.6674      0.00000
    199       8.8128      0.00000
    200       8.8986      0.00000
    201       8.9013      0.00000
    202       9.0841      0.00000
    203       9.1813      0.00000
    204       9.2042      0.00000
    205       9.2535      0.00000
    206       9.4717      0.00000
    207       9.5560      0.00000
    208       9.6827      0.00000
    209       9.7503      0.00000
    210       9.8041      0.00000
    211       9.8838      0.00000
    212       9.9216      0.00000
    213       9.9901      0.00000
    214      10.0875      0.00000
    215      10.1239      0.00000
    216      10.2172      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9659      2.00000
      4     -21.9526      2.00000
      5     -21.8784      2.00000
      6     -21.8768      2.00000
      7     -21.8429      2.00000
      8     -21.8361      2.00000
      9     -21.8127      2.00000
     10     -21.8013      2.00000
     11     -21.7855      2.00000
     12     -21.7764      2.00000
     13     -20.0348      2.00000
     14     -20.0329      2.00000
     15     -20.0321      2.00000
     16     -20.0271      2.00000
     17     -19.7782      2.00000
     18     -19.7495      2.00000
     19     -19.6998      2.00000
     20     -19.6828      2.00000
     21     -19.6030      2.00000
     22     -19.6017      2.00000
     23     -19.5476      2.00000
     24     -19.5452      2.00000
     25     -19.5068      2.00000
     26     -19.5009      2.00000
     27     -19.4687      2.00000
     28     -19.4647      2.00000
     29     -14.4669      2.00000
     30     -14.4657      2.00000
     31     -14.4644      2.00000
     32     -14.4637      2.00000
     33      -9.8353      2.00000
     34      -9.8052      2.00000
     35      -9.7556      2.00000
     36      -9.7152      2.00000
     37      -9.6378      2.00000
     38      -9.6263      2.00000
     39      -9.5854      2.00000
     40      -9.5587      2.00000
     41      -9.3846      2.00000
     42      -9.2988      2.00000
     43      -9.2660      2.00000
     44      -9.2206      2.00000
     45      -8.7175      2.00000
     46      -8.7064      2.00000
     47      -8.5829      2.00000
     48      -8.5762      2.00000
     49      -8.4108      2.00000
     50      -8.3569      2.00000
     51      -8.3001      2.00000
     52      -8.2760      2.00000
     53      -8.2105      2.00000
     54      -8.1299      2.00000
     55      -8.1125      2.00000
     56      -7.9865      2.00000
     57      -7.5394      2.00000
     58      -7.5194      2.00000
     59      -7.4929      2.00000
     60      -7.4701      2.00000
     61      -7.3989      2.00000
     62      -7.3764      2.00000
     63      -7.3635      2.00000
     64      -7.3451      2.00000
     65      -7.0996      2.00000
     66      -7.0909      2.00000
     67      -7.0762      2.00000
     68      -7.0482      2.00000
     69      -6.7524      2.00000
     70      -6.6884      2.00000
     71      -6.6779      2.00000
     72      -6.6445      2.00000
     73      -6.5744      2.00000
     74      -6.5548      2.00000
     75      -6.4770      2.00000
     76      -6.4297      2.00000
     77      -6.3224      2.00000
     78      -6.3092      2.00000
     79      -6.2453      2.00000
     80      -6.2020      2.00000
     81      -5.9887      2.00000
     82      -5.9266      2.00000
     83      -5.8111      2.00000
     84      -5.7788      2.00000
     85      -5.6412      2.00000
     86      -5.6086      2.00000
     87      -5.5740      2.00000
     88      -5.5396      2.00000
     89      -5.5037      2.00000
     90      -5.4854      2.00000
     91      -5.4174      2.00000
     92      -5.3656      2.00000
     93      -5.2239      2.00000
     94      -5.1642      2.00000
     95      -5.1190      2.00000
     96      -5.1047      2.00000
     97      -4.8884      2.00000
     98      -4.8301      2.00000
     99      -4.7765      2.00000
    100      -4.7387      2.00000
    101      -4.6970      2.00000
    102      -4.6696      2.00000
    103      -4.6255      2.00000
    104      -4.6132      2.00000
    105      -4.5838      2.00000
    106      -4.5142      2.00000
    107      -4.4630      2.00000
    108      -4.4265      2.00000
    109      -4.2663      2.00000
    110      -4.2485      2.00000
    111      -4.2413      2.00000
    112      -4.2169      2.00000
    113      -4.1154      2.00000
    114      -4.0411      2.00000
    115      -4.0115      2.00000
    116      -3.8821      2.00000
    117      -3.3346      2.00000
    118      -3.1311      2.00000
    119      -2.9355      2.00000
    120      -2.8810      2.00000
    121      -2.8046      2.00000
    122      -2.7645      2.00000
    123      -2.6225      2.00000
    124      -2.5358      2.00000
    125      -2.4786      2.00000
    126      -2.4234      2.00000
    127      -2.3662      2.00000
    128      -2.3338      2.00000
    129      -2.2980      2.00000
    130      -2.2737      2.00000
    131      -2.2435      2.00000
    132      -2.2125      2.00000
    133      -2.1746      2.00000
    134      -2.1131      2.00000
    135      -2.0785      2.00000
    136      -2.0488      2.00000
    137      -2.0135      2.00000
    138      -1.9910      2.00000
    139      -1.9612      2.00000
    140      -1.9288      2.00000
    141      -1.8616      2.00000
    142      -1.8005      2.00000
    143      -1.7550      2.00000
    144      -1.7390      2.00000
    145      -1.4824      2.00000
    146      -1.4484      2.00000
    147      -1.3482      2.00000
    148      -1.2884      2.00000
    149      -1.2337      2.00000
    150      -1.1694      2.00000
    151      -1.1335      2.00000
    152      -1.1048      2.00000
    153      -0.9559      2.00081
    154      -0.8918      2.01220
    155      -0.8303      2.05825
    156      -0.7746      2.02605
    157       3.5956      0.00000
    158       3.6406      0.00000
    159       3.7013      0.00000
    160       3.7619      0.00000
    161       3.8258      0.00000
    162       3.8753      0.00000
    163       3.9048      0.00000
    164       3.9476      0.00000
    165       4.1303      0.00000
    166       4.2149      0.00000
    167       4.2622      0.00000
    168       4.3306      0.00000
    169       5.0679      0.00000
    170       5.4353      0.00000
    171       5.5030      0.00000
    172       5.7119      0.00000
    173       5.8473      0.00000
    174       5.9909      0.00000
    175       6.0473      0.00000
    176       6.1660      0.00000
    177       6.3459      0.00000
    178       6.3965      0.00000
    179       6.4610      0.00000
    180       6.6036      0.00000
    181       7.0568      0.00000
    182       7.1062      0.00000
    183       7.2683      0.00000
    184       7.3402      0.00000
    185       7.6652      0.00000
    186       7.7643      0.00000
    187       7.8541      0.00000
    188       7.9515      0.00000
    189       8.0374      0.00000
    190       8.0691      0.00000
    191       8.1400      0.00000
    192       8.2213      0.00000
    193       8.3427      0.00000
    194       8.3693      0.00000
    195       8.4294      0.00000
    196       8.4789      0.00000
    197       8.6140      0.00000
    198       8.6661      0.00000
    199       8.8273      0.00000
    200       8.9437      0.00000
    201       9.0517      0.00000
    202       9.1141      0.00000
    203       9.1681      0.00000
    204       9.2749      0.00000
    205       9.3038      0.00000
    206       9.4133      0.00000
    207       9.5105      0.00000
    208       9.5721      0.00000
    209       9.6613      0.00000
    210       9.7453      0.00000
    211       9.8131      0.00000
    212       9.8981      0.00000
    213       9.9860      0.00000
    214      10.0329      0.00000
    215      10.1079      0.00000
    216      10.1507      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9662      2.00000
      4     -21.9525      2.00000
      5     -21.8789      2.00000
      6     -21.8763      2.00000
      7     -21.8431      2.00000
      8     -21.8357      2.00000
      9     -21.8125      2.00000
     10     -21.8018      2.00000
     11     -21.7857      2.00000
     12     -21.7762      2.00000
     13     -20.0348      2.00000
     14     -20.0331      2.00000
     15     -20.0320      2.00000
     16     -20.0271      2.00000
     17     -19.7783      2.00000
     18     -19.7493      2.00000
     19     -19.7002      2.00000
     20     -19.6827      2.00000
     21     -19.6030      2.00000
     22     -19.6018      2.00000
     23     -19.5474      2.00000
     24     -19.5452      2.00000
     25     -19.5062      2.00000
     26     -19.5017      2.00000
     27     -19.4696      2.00000
     28     -19.4639      2.00000
     29     -14.4669      2.00000
     30     -14.4657      2.00000
     31     -14.4644      2.00000
     32     -14.4637      2.00000
     33      -9.8353      2.00000
     34      -9.8052      2.00000
     35      -9.7555      2.00000
     36      -9.7154      2.00000
     37      -9.6378      2.00000
     38      -9.6265      2.00000
     39      -9.5848      2.00000
     40      -9.5591      2.00000
     41      -9.3846      2.00000
     42      -9.2985      2.00000
     43      -9.2665      2.00000
     44      -9.2205      2.00000
     45      -8.7180      2.00000
     46      -8.7058      2.00000
     47      -8.5846      2.00000
     48      -8.5746      2.00000
     49      -8.4095      2.00000
     50      -8.3599      2.00000
     51      -8.2990      2.00000
     52      -8.2762      2.00000
     53      -8.2058      2.00000
     54      -8.1350      2.00000
     55      -8.1130      2.00000
     56      -7.9851      2.00000
     57      -7.5387      2.00000
     58      -7.5194      2.00000
     59      -7.4932      2.00000
     60      -7.4706      2.00000
     61      -7.3987      2.00000
     62      -7.3761      2.00000
     63      -7.3640      2.00000
     64      -7.3451      2.00000
     65      -7.0986      2.00000
     66      -7.0915      2.00000
     67      -7.0760      2.00000
     68      -7.0486      2.00000
     69      -6.7523      2.00000
     70      -6.6886      2.00000
     71      -6.6779      2.00000
     72      -6.6448      2.00000
     73      -6.5743      2.00000
     74      -6.5543      2.00000
     75      -6.4769      2.00000
     76      -6.4296      2.00000
     77      -6.3227      2.00000
     78      -6.3096      2.00000
     79      -6.2453      2.00000
     80      -6.2018      2.00000
     81      -5.9886      2.00000
     82      -5.9266      2.00000
     83      -5.8114      2.00000
     84      -5.7786      2.00000
     85      -5.6413      2.00000
     86      -5.6086      2.00000
     87      -5.5738      2.00000
     88      -5.5397      2.00000
     89      -5.5038      2.00000
     90      -5.4853      2.00000
     91      -5.4173      2.00000
     92      -5.3657      2.00000
     93      -5.2238      2.00000
     94      -5.1642      2.00000
     95      -5.1189      2.00000
     96      -5.1047      2.00000
     97      -4.8883      2.00000
     98      -4.8301      2.00000
     99      -4.7765      2.00000
    100      -4.7388      2.00000
    101      -4.6970      2.00000
    102      -4.6696      2.00000
    103      -4.6255      2.00000
    104      -4.6133      2.00000
    105      -4.5839      2.00000
    106      -4.5141      2.00000
    107      -4.4630      2.00000
    108      -4.4265      2.00000
    109      -4.2662      2.00000
    110      -4.2485      2.00000
    111      -4.2412      2.00000
    112      -4.2170      2.00000
    113      -4.1155      2.00000
    114      -4.0412      2.00000
    115      -4.0115      2.00000
    116      -3.8820      2.00000
    117      -3.3348      2.00000
    118      -3.1312      2.00000
    119      -2.9355      2.00000
    120      -2.8811      2.00000
    121      -2.8044      2.00000
    122      -2.7641      2.00000
    123      -2.6226      2.00000
    124      -2.5360      2.00000
    125      -2.4785      2.00000
    126      -2.4233      2.00000
    127      -2.3663      2.00000
    128      -2.3339      2.00000
    129      -2.2979      2.00000
    130      -2.2733      2.00000
    131      -2.2436      2.00000
    132      -2.2128      2.00000
    133      -2.1748      2.00000
    134      -2.1131      2.00000
    135      -2.0785      2.00000
    136      -2.0489      2.00000
    137      -2.0135      2.00000
    138      -1.9913      2.00000
    139      -1.9612      2.00000
    140      -1.9285      2.00000
    141      -1.8616      2.00000
    142      -1.8004      2.00000
    143      -1.7552      2.00000
    144      -1.7387      2.00000
    145      -1.4827      2.00000
    146      -1.4480      2.00000
    147      -1.3478      2.00000
    148      -1.2882      2.00000
    149      -1.2341      2.00000
    150      -1.1694      2.00000
    151      -1.1339      2.00000
    152      -1.1051      2.00000
    153      -0.9555      2.00083
    154      -0.8922      2.01200
    155      -0.8299      2.05863
    156      -0.7746      2.02594
    157       3.5953      0.00000
    158       3.6407      0.00000
    159       3.7019      0.00000
    160       3.7617      0.00000
    161       3.8254      0.00000
    162       3.8757      0.00000
    163       3.9048      0.00000
    164       3.9475      0.00000
    165       4.1303      0.00000
    166       4.2146      0.00000
    167       4.2625      0.00000
    168       4.3306      0.00000
    169       5.0678      0.00000
    170       5.4351      0.00000
    171       5.5031      0.00000
    172       5.7125      0.00000
    173       5.8472      0.00000
    174       5.9909      0.00000
    175       6.0469      0.00000
    176       6.1659      0.00000
    177       6.3452      0.00000
    178       6.3971      0.00000
    179       6.4614      0.00000
    180       6.6036      0.00000
    181       7.0567      0.00000
    182       7.1062      0.00000
    183       7.2686      0.00000
    184       7.3402      0.00000
    185       7.6647      0.00000
    186       7.7642      0.00000
    187       7.8543      0.00000
    188       7.9511      0.00000
    189       8.0368      0.00000
    190       8.0694      0.00000
    191       8.1412      0.00000
    192       8.2224      0.00000
    193       8.3420      0.00000
    194       8.3696      0.00000
    195       8.4288      0.00000
    196       8.4793      0.00000
    197       8.6138      0.00000
    198       8.6652      0.00000
    199       8.8270      0.00000
    200       8.9431      0.00000
    201       9.0516      0.00000
    202       9.1156      0.00000
    203       9.1676      0.00000
    204       9.2751      0.00000
    205       9.3042      0.00000
    206       9.4123      0.00000
    207       9.5087      0.00000
    208       9.5724      0.00000
    209       9.6613      0.00000
    210       9.7463      0.00000
    211       9.8136      0.00000
    212       9.9001      0.00000
    213       9.9886      0.00000
    214      10.0338      0.00000
    215      10.1084      0.00000
    216      10.1498      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.968 -15.843   0.101   0.036   0.031  -0.127  -0.046  -0.039
-15.843  19.381  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.512  -0.017  -0.070  11.626   0.022   0.094
  0.036  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.406   0.094   0.040  11.484
 -0.127   0.162  11.626   0.022   0.094 -14.099  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.917  -0.054
 -0.039   0.049   0.094   0.040  11.484  -0.126  -0.054 -13.908
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.581
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.582   0.082   0.000   0.664
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.756   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.942 131.263  39.663 249.869

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.52: real time    7.53
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.79093 -2965.42328 -3818.95419    -0.18169    -0.03646    -0.39247
  Hartree  3196.45932  3660.91924  3275.13970    -0.00382    -0.00098    -0.11235
  E(xc)   -1437.39828 -1434.99922 -1436.87514    -0.00067     0.00019    -0.00102
  Local   -3195.05573 -4499.62836 -3309.69369     0.12442     0.01669     0.43655
  n-local  -948.36480  -979.41167  -965.25965     0.00090     0.00279    -0.00123
  augment   313.69349   319.29793   317.86452     0.00097    -0.00013     0.00133
  Kinetic  5261.13924  5254.23857  5293.35783     0.08957     0.01130     0.10262
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.87604     0.18695     0.77313     0.02969    -0.00661     0.03343
  in kB       1.83678     0.39199     1.62101     0.06226    -0.01386     0.07010
  external pressure =        1.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.101E-02 0.945E-03 0.907E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.395E-03 -.156E-03 -.385E-04
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.515E-03 0.844E-04 -.224E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.245E-03 0.867E-04 0.766E-04
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.911E+02 0.117E+03   0.392E+02 0.746E+01 -.117E+02   0.860E-03 -.104E-02 -.378E-04
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.286E-04 -.843E-05 0.489E-04
   0.833E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.128E-02 -.184E-03 -.217E-04
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.311E-03 -.726E-04 -.867E-04
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.651E-03 0.584E-04 -.200E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.605E-03 0.190E-03 0.245E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.247E-03 0.284E-03 -.101E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.417E-03 -.491E-04 0.815E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.978E-03 0.140E-03 -.295E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.434E-03 -.312E-03 0.655E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.878E-03 0.222E-03 -.862E-03
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.309E-03 0.432E-03 -.444E-03
   -.820E+02 -.160E+03 -.484E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.131E-02 0.131E-04 0.590E-03
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.598E-04 -.152E-04 -.223E-03
   -.819E+02 0.160E+03 -.484E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.899E-03 -.570E-04 0.260E-02
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.119E-03 0.107E-03 -.610E-03
   0.994E+01 -.161E+03 0.413E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.339E+02   -.524E-03 -.153E-04 0.379E-03
   -.996E+01 0.161E+03 0.414E+01   0.198E+02 -.185E+03 0.297E+02   -.984E+01 0.245E+02 -.338E+02   -.610E-03 -.169E-03 -.568E-03
   0.996E+01 0.161E+03 0.414E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   0.836E-03 -.156E-03 0.194E-03
   -.995E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   0.547E-03 0.155E-03 -.908E-03
   -.588E+02 0.811E+02 0.411E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.494E+01 0.395E+01   0.591E-03 -.256E-03 0.489E-04
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.259E-03 0.156E-04 0.191E-06
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.494E+01 0.395E+01   -.803E-03 -.385E-03 -.232E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.494E+01 0.395E+01   0.170E-03 -.674E-04 -.890E-04
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   0.407E-03 0.890E-04 -.218E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.272E-03 0.679E-04 0.388E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.479E-03 0.577E-04 -.824E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.361E-03 0.179E-03 0.458E-04
   -.271E+02 0.110E+03 -.468E+01   0.274E+02 -.118E+03 0.453E+01   -.289E+00 0.777E+01 0.151E+00   -.695E-03 -.100E-03 0.414E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.290E+00 -.777E+01 0.151E+00   -.108E-03 -.134E-04 -.296E-03
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.289E+00 -.777E+01 0.151E+00   0.503E-03 -.738E-03 0.852E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   0.702E-04 -.743E-05 -.625E-03
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.316E+01 0.372E+01 0.292E+01   0.106E-03 -.826E-04 -.905E-04
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.722E-04 -.226E-05 0.323E-04
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   -.123E-03 -.146E-03 -.203E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.398E-04 -.170E-04 -.403E-04
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.285E-03 -.241E-04 -.501E-06
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.385E-04 0.258E-04 0.591E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.188E-03 0.353E-04 -.500E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.657E-04 -.990E-05 0.302E-04
   -.710E+01 0.548E+02 -.744E+00   0.741E+01 -.604E+02 0.647E+00   -.312E+00 0.569E+01 0.946E-01   -.222E-03 0.520E-05 0.978E-04
   0.709E+01 -.548E+02 -.743E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   -.269E-04 -.130E-04 -.934E-04
   -.709E+01 -.548E+02 -.743E+00   0.740E+01 0.605E+02 0.645E+00   -.312E+00 -.569E+01 0.946E-01   0.202E-03 -.217E-03 0.134E-03
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   0.189E-04 0.602E-05 -.192E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.470E-03 -.334E-03 0.696E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.496E-05 0.247E-04 -.936E-04
   -.117E+02 0.278E+02 0.234E+02   0.123E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.172E-03 -.589E-06 0.120E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.861E-05 -.846E-05 -.289E-04
   0.327E+01 0.242E+02 0.302E+02   -.255E+01 -.288E+02 -.350E+02   -.780E+00 0.462E+01 0.477E+01   0.646E-03 0.823E-04 0.178E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.245E-05 -.275E-04 -.828E-04
   0.360E+01 -.243E+02 0.305E+02   -.287E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.213E-03 -.146E-04 0.912E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.124E-04 0.138E-04 -.338E-04
   -.389E+02 0.804E+00 -.191E+02   0.436E+02 -.178E+01 0.237E+02   -.472E+01 0.996E+00 -.457E+01   0.102E-03 0.461E-03 -.239E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.286E-05 -.446E-04 -.253E-03
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.161E-03 -.380E-04 0.133E-03
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.509E-04 0.341E-04 -.785E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.833E+00 -.615E+01 -.346E+01   0.129E-03 0.156E-03 0.271E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.125E-03 -.495E-04 -.151E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.198E-04 -.403E-04 0.664E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.119E-03 0.128E-05 -.131E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.206E-04 0.648E-04 0.410E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.132E-03 -.402E-04 -.246E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.354E-04 0.281E-04 0.385E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.117E-03 0.437E-04 -.133E-03
   -.507E+02 0.436E+00 0.464E+02   0.556E+02 0.958E-02 -.494E+02   -.486E+01 -.462E+00 0.296E+01   0.534E-02 0.582E-02 0.319E-02
   0.511E+02 -.347E+00 0.463E+02   -.561E+02 -.114E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.761E-04 -.172E-03 -.775E-03
   -.511E+02 -.347E+00 0.463E+02   0.561E+02 -.114E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   -.754E-03 -.931E-04 0.532E-03
   0.511E+02 0.347E+00 0.463E+02   -.560E+02 0.113E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.190E-05 0.885E-04 -.317E-03
   0.140E+03 0.201E+02 0.412E+01   -.168E+03 -.251E+02 -.197E+02   0.276E+02 0.496E+01 0.156E+02   0.255E-04 0.138E-02 0.273E-02
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.328E-03 -.215E-03 -.893E-03
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.190E-03 0.356E-04 0.300E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.435E-03 0.123E-03 -.611E-03
   -.310E+02 0.555E+01 -.110E+01   0.304E+02 -.569E+01 0.983E+00   0.635E+00 0.143E+00 0.117E+00   -.295E-02 -.227E-03 0.432E-04
   0.310E+02 -.555E+01 -.112E+01   -.303E+02 0.569E+01 0.998E+00   -.640E+00 -.145E+00 0.116E+00   0.495E-04 0.200E-03 0.205E-03
   -.310E+02 -.556E+01 -.111E+01   0.303E+02 0.570E+01 0.995E+00   0.647E+00 -.139E+00 0.115E+00   0.224E-02 0.150E-02 -.826E-03
   0.310E+02 0.555E+01 -.111E+01   -.304E+02 -.569E+01 0.986E+00   -.642E+00 0.145E+00 0.117E+00   0.298E-04 -.216E-03 0.112E-02
 -----------------------------------------------------------------------------------------------
   -.502E-01 -.433E-02 -.870E+02   -.252E-12 -.449E-12 0.217E-12   0.485E-01 -.376E-02 0.868E+02   0.304E-02 0.742E-02 0.536E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.010104     -0.000106      0.003359
      5.85174      4.41008      7.77832         0.008397     -0.000837      0.003067
      7.23227      0.58482      2.05292        -0.008472     -0.000488      0.002516
      1.49040      7.06570      7.77832         0.008455      0.000872      0.002454
      1.17849      1.78907      2.03720         0.002825      0.010074      0.004632
      7.54419      5.86146      7.76259         0.001900     -0.006482      0.002832
      5.53982      2.03619      2.03720        -0.002790     -0.006408      0.003201
      3.18285      5.61433      7.76259         0.002332      0.006536      0.001966
      3.88750      5.58035      0.47905        -0.001887      0.001113     -0.001432
      4.83517      2.07017      6.20445         0.001207     -0.001275     -0.001070
      8.24884      5.89543      0.47905        -0.001064     -0.001161     -0.000981
      0.47384      1.75509      6.20445         0.001705      0.001062     -0.001685
      2.19921      7.04183      0.44383         0.002877      0.000039     -0.000882
      6.52346      0.60869      6.16923        -0.003184      0.000306     -0.000674
      6.56055      4.43396      0.44383         0.002834      0.000446     -0.000484
      2.16213      3.21657      6.16923        -0.002233     -0.001373     -0.000193
      4.95944      4.93485      3.06032         0.001633     -0.004516     -0.005736
      3.76324      2.71567      8.78572        -0.001896      0.004573     -0.006220
      0.59810      6.54093      3.06032         0.001929      0.005369     -0.006748
      8.12457      1.10959      8.78572        -0.001920     -0.004577     -0.005779
      4.40000      4.87738      5.22096        -0.000005     -0.006215      0.002308
      4.32268      2.77314     10.94636        -0.000111      0.006169      0.002881
      0.03866      6.59841      5.22096        -0.000510      0.006403      0.003434
      8.68401      1.05212     10.94636         0.000374     -0.006075      0.001942
      2.37244      2.12406      1.73943         0.017349     -0.020270     -0.018068
      6.35023      5.52646      7.46483        -0.014723      0.016563     -0.013963
      6.73378      1.70120      1.73943         0.015515      0.016615     -0.014036
      1.98889      5.94933      7.46483        -0.014988     -0.016706     -0.014423
      2.81168      6.04831      0.95156        -0.005281     -0.007218      0.013150
      5.91099      1.60222      6.67695         0.005581      0.007513      0.013184
      7.17302      5.42748      0.95156        -0.005437      0.006917      0.013129
      1.54966      2.22304      6.67695         0.005931     -0.007123      0.013523
      4.70718      4.30298      4.13649        -0.000713      0.014579      0.005331
      4.01549      3.34754      9.86189         0.000719     -0.014443      0.005028
      0.34584      7.17281      4.13649        -0.000705     -0.014383      0.005300
      8.37683      0.47772      9.86189         0.000732      0.014420      0.005006
      2.98832      1.39735      1.17067        -0.001047      0.002697      0.000846
      5.73435      6.25318      6.89606         0.000980     -0.002207      0.001080
      7.34966      2.42791      1.17067        -0.001144     -0.002312      0.001382
      1.37301      5.22261      6.89606         0.001039      0.002224      0.000981
      2.37727      5.57205      1.85315         0.000131      0.001315     -0.000466
      6.34540      2.07847      7.57855        -0.000320     -0.001132     -0.000541
      6.73861      5.90374      1.85315         0.000323     -0.001146     -0.000554
      1.98406      1.74679      7.57855        -0.000388      0.001084     -0.000447
      4.76269      3.19589      4.11436        -0.000155      0.000937     -0.001246
      3.95998      4.45464      9.83976         0.000186     -0.000935     -0.001221
      0.40136      0.62937      4.11436        -0.000333     -0.000810     -0.001162
      8.32132      7.02115      9.83976         0.000162      0.000969     -0.001199
      0.71609      4.85159      3.46300        -0.000289      0.002029      0.004021
      8.00658      2.79893      9.18840         0.000749     -0.002374      0.001367
      5.07743      6.62420      3.46300        -0.000741     -0.002407      0.001395
      3.64524      1.02633      9.18840         0.000709      0.002418      0.001367
      0.74867      3.15247      3.13074        -0.054247      0.015883      0.018462
      7.98150      4.49805      8.85614         0.002865     -0.007605      0.007882
      5.10251      0.67279      3.13074        -0.002685     -0.007447      0.007777
      3.62016      6.97773      8.85614         0.002795      0.007584      0.007822
      1.38574      3.72703      4.60455        -0.006522      0.016362      0.002623
      7.33694      3.92350     10.32994         0.002648     -0.002630     -0.006788
      5.74708      0.09823      4.60455        -0.002708     -0.002665     -0.007014
      2.97560      7.55229     10.32994         0.002720      0.002692     -0.007024
      7.95018      4.68042      4.99747         0.007574     -0.002970     -0.004237
      0.77249      2.97011     10.72287        -0.003708      0.003878     -0.001638
      3.58884      6.79537      4.99747         0.003480      0.003787     -0.001619
      5.13383      0.85515     10.72287        -0.003582     -0.003856     -0.001574
      8.13240      3.03149      5.17369        -0.000859      0.007002     -0.004698
      0.59027      4.61903     10.89909         0.000523     -0.006750     -0.003797
      3.77106      0.79377      5.17369        -0.000659     -0.006773     -0.003817
      4.95161      6.85675     10.89909         0.000654      0.006812     -0.003870
      0.63090      3.88174      3.88237         0.047575     -0.010213     -0.004643
      8.09177      3.76879      9.60776        -0.009216      0.005336     -0.001415
      4.99224      7.59405      3.88237         0.009200      0.005312     -0.001480
      3.73043      0.05648      9.60776        -0.009386     -0.005328     -0.001187
      8.04581      3.79255      4.47702        -0.003515     -0.022135     -0.014110
      0.67686      3.85797     10.20242         0.010560      0.004140      0.003571
      3.68447      0.03271      4.47702        -0.010481      0.004307      0.003630
      5.03820      7.61781     10.20242         0.010700     -0.004151      0.003155
      4.72373      3.82033      1.26521         0.002183      0.001005     -0.002029
      3.99894      3.83020      6.99060        -0.000980     -0.000681     -0.001803
      0.36239      0.00493      1.26521        -0.000622     -0.001870     -0.001533
      8.36028      7.64559      6.99060        -0.000444      0.000711     -0.002119
 -----------------------------------------------------------------------------------
    total drift:                                0.001351     -0.000673     -0.158079


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62170753 eV

  energy  without entropy=     -482.63899486  energy(sigma->0) =     -482.62746997

 d Force = 0.8279667E-04[-0.377E-03, 0.542E-03]  d Energy = 0.6840073E-04 0.144E-04
 d Force =-0.2157330E+00[-0.214E+00,-0.218E+00]  d Ewald  =-0.2157361E+00 0.309E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  46/ 66
  Displacement:        1/  2
  Total:              91/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   34.39: real time   34.50


----------------------------------------- Iteration   93(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.83: real time    4.83
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.93: real time    4.94

 eigenvalue-minimisations  :  3912
 total energy-change (2. order) :-0.2484392E-05  (-0.4556913E-02)
 number of electron     312.0020643 magnetization 
 augmentation part       51.5870716 magnetization 

 Broyden mixing:
  rms(total) = 0.69232E-02    rms(broyden)= 0.69123E-02
  rms(prec ) = 0.76351E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.12882720
  -Hartree energ DENC   =    -10132.43970099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33368651
  PAW double counting   =     28141.58977323   -28902.72971798
  entropy T*S    EENTRO =         0.01722916
  eigenvalues    EBANDS =     -2544.65335025
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62170903 eV

  energy without entropy =     -482.63893819  energy(sigma->0) =     -482.62745209


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   93(   2)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.48: real time    5.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.56: real time    5.57

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.2934989E-04  (-0.2787134E-04)
 number of electron     312.0020643 magnetization 
 augmentation part       51.5868994 magnetization 

 Broyden mixing:
  rms(total) = 0.41450E-02    rms(broyden)= 0.41437E-02
  rms(prec ) = 0.45804E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2212
  2.2212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.12882720
  -Hartree energ DENC   =    -10132.48458228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33563276
  PAW double counting   =     28141.93663890   -28903.07846072
  entropy T*S    EENTRO =         0.01721412
  eigenvalues    EBANDS =     -2544.60855244
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62173838 eV

  energy without entropy =     -482.63895250  energy(sigma->0) =     -482.62747642


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   93(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.62: real time    5.62
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.70: real time    5.71

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) :-0.1154549E-04  (-0.3693925E-05)
 number of electron     312.0020643 magnetization 
 augmentation part       51.5868199 magnetization 

 Broyden mixing:
  rms(total) = 0.61604E-03    rms(broyden)= 0.61541E-03
  rms(prec ) = 0.77640E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7061
  1.0048  2.4075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.12882720
  -Hartree energ DENC   =    -10132.52630628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33692457
  PAW double counting   =     28142.12682946   -28903.26912798
  entropy T*S    EENTRO =         0.01720349
  eigenvalues    EBANDS =     -2544.56764447
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62174993 eV

  energy without entropy =     -482.63895342  energy(sigma->0) =     -482.62748443


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   93(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.40: real time    5.41
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.44: real time    5.46

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) :-0.9039381E-06  (-0.6772829E-06)
 number of electron     312.0020643 magnetization 
 augmentation part       51.5868199 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.12882720
  -Hartree energ DENC   =    -10132.52213550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33655034
  PAW double counting   =     28142.10851248   -28903.24975716
  entropy T*S    EENTRO =         0.01719821
  eigenvalues    EBANDS =     -2544.57249047
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62175083 eV

  energy without entropy =     -482.63894904  energy(sigma->0) =     -482.62748357


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8657
   2-  1s   -505.8689
   3-  1s   -505.8701
   4-  1s   -505.8690
   5-  1s   -506.0236
   6-  1s   -506.0265
   7-  1s   -506.0275
   8-  1s   -506.0267
   9-  1s   -506.0318
  10-  1s   -506.0316
  11-  1s   -506.0328
  12-  1s   -506.0322
  13-  1s   -506.1466
  14-  1s   -506.1466
  15-  1s   -506.1477
  16-  1s   -506.1476
  17-  1s   -505.9739
  18-  1s   -505.9739
  19-  1s   -505.9747
  20-  1s   -505.9739
  21-  1s   -505.9163
  22-  1s   -505.9161
  23-  1s   -505.9168
  24-  1s   -505.9161
  25-  1s   -267.2542
  26-  1s   -267.2570
  27-  1s   -267.2581
  28-  1s   -267.2572
  29-  1s   -267.3739
  30-  1s   -267.3739
  31-  1s   -267.3747
  32-  1s   -267.3744
  33-  1s   -267.2750
  34-  1s   -267.2750
  35-  1s   -267.2756
  36-  1s   -267.2750
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3167
  70-  1s   -378.3143
  71-  1s   -378.3143
  72-  1s   -378.3144
  73-  1s   -376.6126
  74-  1s   -376.6140
  75-  1s   -376.6137
  76-  1s   -376.6142
  77-  1s  -9518.5431  2s  -1151.9872  2p   -997.6375  3s   -123.5715  3p    -77.7689
     
  78-  1s  -9518.5428  2s  -1151.9869  2p   -997.6372  3s   -123.5714  3p    -77.7687
     
  79-  1s  -9518.5431  2s  -1151.9872  2p   -997.6374  3s   -123.5715  3p    -77.7689
     
  80-  1s  -9518.5428  2s  -1151.9868  2p   -997.6371  3s   -123.5713  3p    -77.7687
     

 E-fermi :  -0.6831     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0695      2.00000
      2     -22.0260      2.00000
      3     -21.9418      2.00000
      4     -21.9399      2.00000
      5     -21.8681      2.00000
      6     -21.8670      2.00000
      7     -21.8351      2.00000
      8     -21.8231      2.00000
      9     -21.8084      2.00000
     10     -21.7893      2.00000
     11     -21.7834      2.00000
     12     -21.7670      2.00000
     13     -20.0433      2.00000
     14     -20.0361      2.00000
     15     -20.0327      2.00000
     16     -20.0314      2.00000
     17     -19.8457      2.00000
     18     -19.7950      2.00000
     19     -19.6585      2.00000
     20     -19.6542      2.00000
     21     -19.5991      2.00000
     22     -19.5806      2.00000
     23     -19.5562      2.00000
     24     -19.5425      2.00000
     25     -19.5182      2.00000
     26     -19.4683      2.00000
     27     -19.4667      2.00000
     28     -19.4642      2.00000
     29     -14.4691      2.00000
     30     -14.4676      2.00000
     31     -14.4614      2.00000
     32     -14.4598      2.00000
     33      -9.9371      2.00000
     34      -9.8830      2.00000
     35      -9.8638      2.00000
     36      -9.8054      2.00000
     37      -9.7418      2.00000
     38      -9.6712      2.00000
     39      -9.5971      2.00000
     40      -9.5917      2.00000
     41      -9.2705      2.00000
     42      -9.1522      2.00000
     43      -9.1300      2.00000
     44      -9.0392      2.00000
     45      -8.5986      2.00000
     46      -8.5969      2.00000
     47      -8.5919      2.00000
     48      -8.5709      2.00000
     49      -8.5234      2.00000
     50      -8.5220      2.00000
     51      -8.2663      2.00000
     52      -8.2483      2.00000
     53      -8.2343      2.00000
     54      -8.2262      2.00000
     55      -7.8156      2.00000
     56      -7.6446      2.00000
     57      -7.6280      2.00000
     58      -7.6089      2.00000
     59      -7.5386      2.00000
     60      -7.4418      2.00000
     61      -7.4290      2.00000
     62      -7.4190      2.00000
     63      -7.3520      2.00000
     64      -7.3360      2.00000
     65      -7.1516      2.00000
     66      -7.1359      2.00000
     67      -7.1281      2.00000
     68      -7.0479      2.00000
     69      -6.8057      2.00000
     70      -6.7699      2.00000
     71      -6.7393      2.00000
     72      -6.7286      2.00000
     73      -6.6528      2.00000
     74      -6.5493      2.00000
     75      -6.4861      2.00000
     76      -6.3975      2.00000
     77      -6.2656      2.00000
     78      -6.2067      2.00000
     79      -6.1102      2.00000
     80      -6.0828      2.00000
     81      -6.0535      2.00000
     82      -5.9078      2.00000
     83      -5.7573      2.00000
     84      -5.7155      2.00000
     85      -5.6811      2.00000
     86      -5.5976      2.00000
     87      -5.5752      2.00000
     88      -5.5554      2.00000
     89      -5.4950      2.00000
     90      -5.4478      2.00000
     91      -5.4175      2.00000
     92      -5.4021      2.00000
     93      -5.3015      2.00000
     94      -5.2337      2.00000
     95      -5.1430      2.00000
     96      -5.0657      2.00000
     97      -4.9864      2.00000
     98      -4.9591      2.00000
     99      -4.8244      2.00000
    100      -4.7696      2.00000
    101      -4.7546      2.00000
    102      -4.6330      2.00000
    103      -4.5851      2.00000
    104      -4.5690      2.00000
    105      -4.5181      2.00000
    106      -4.4819      2.00000
    107      -4.4391      2.00000
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    109      -4.2604      2.00000
    110      -4.2430      2.00000
    111      -4.2034      2.00000
    112      -4.1352      2.00000
    113      -4.0991      2.00000
    114      -3.8958      2.00000
    115      -3.7722      2.00000
    116      -3.7671      2.00000
    117      -3.7464      2.00000
    118      -3.3497      2.00000
    119      -2.9818      2.00000
    120      -2.8441      2.00000
    121      -2.8104      2.00000
    122      -2.7217      2.00000
    123      -2.6720      2.00000
    124      -2.6622      2.00000
    125      -2.5897      2.00000
    126      -2.5051      2.00000
    127      -2.4767      2.00000
    128      -2.4442      2.00000
    129      -2.3614      2.00000
    130      -2.3131      2.00000
    131      -2.2923      2.00000
    132      -2.2892      2.00000
    133      -2.2021      2.00000
    134      -2.1679      2.00000
    135      -2.1075      2.00000
    136      -2.0874      2.00000
    137      -2.0758      2.00000
    138      -2.0558      2.00000
    139      -1.8705      2.00000
    140      -1.8645      2.00000
    141      -1.8265      2.00000
    142      -1.6531      2.00000
    143      -1.6412      2.00000
    144      -1.6302      2.00000
    145      -1.3522      2.00000
    146      -1.3061      2.00000
    147      -1.3055      2.00000
    148      -1.2424      2.00000
    149      -1.2414      2.00000
    150      -1.2145      2.00000
    151      -1.1649      2.00000
    152      -1.0578      2.00000
    153      -1.0279      2.00001
    154      -0.8155      2.06823
    155      -0.7466      1.87084
    156      -0.6970      1.23323
    157       3.5925      0.00000
    158       3.6314      0.00000
    159       3.6916      0.00000
    160       3.7630      0.00000
    161       3.7826      0.00000
    162       3.8890      0.00000
    163       4.0245      0.00000
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    166       4.1259      0.00000
    167       4.2118      0.00000
    168       4.3918      0.00000
    169       4.6194      0.00000
    170       5.1044      0.00000
    171       5.7019      0.00000
    172       5.8613      0.00000
    173       6.0740      0.00000
    174       6.1385      0.00000
    175       6.3193      0.00000
    176       6.3985      0.00000
    177       6.5796      0.00000
    178       6.5962      0.00000
    179       6.7143      0.00000
    180       6.7670      0.00000
    181       6.8684      0.00000
    182       7.1126      0.00000
    183       7.1319      0.00000
    184       7.4109      0.00000
    185       7.4684      0.00000
    186       7.6082      0.00000
    187       7.7284      0.00000
    188       7.7428      0.00000
    189       7.8675      0.00000
    190       7.9213      0.00000
    191       8.0117      0.00000
    192       8.2304      0.00000
    193       8.2316      0.00000
    194       8.2653      0.00000
    195       8.3161      0.00000
    196       8.4359      0.00000
    197       8.5586      0.00000
    198       8.7078      0.00000
    199       8.7356      0.00000
    200       8.7643      0.00000
    201       8.9240      0.00000
    202       9.0864      0.00000
    203       9.2593      0.00000
    204       9.2752      0.00000
    205       9.2803      0.00000
    206       9.3797      0.00000
    207       9.4436      0.00000
    208       9.5962      0.00000
    209       9.7447      0.00000
    210       9.7474      0.00000
    211       9.7599      0.00000
    212       9.9035      0.00000
    213       9.9969      0.00000
    214      10.1738      0.00000
    215      10.1799      0.00000
    216      10.1934      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0048      2.00000
      3     -21.9829      2.00000
      4     -21.9604      2.00000
      5     -21.8558      2.00000
      6     -21.8533      2.00000
      7     -21.8359      2.00000
      8     -21.8293      2.00000
      9     -21.8068      2.00000
     10     -21.7991      2.00000
     11     -21.7810      2.00000
     12     -21.7713      2.00000
     13     -20.0410      2.00000
     14     -20.0358      2.00000
     15     -20.0337      2.00000
     16     -20.0322      2.00000
     17     -19.8038      2.00000
     18     -19.7602      2.00000
     19     -19.7129      2.00000
     20     -19.6909      2.00000
     21     -19.5781      2.00000
     22     -19.5603      2.00000
     23     -19.5500      2.00000
     24     -19.5419      2.00000
     25     -19.5150      2.00000
     26     -19.4882      2.00000
     27     -19.4729      2.00000
     28     -19.4714      2.00000
     29     -14.4671      2.00000
     30     -14.4656      2.00000
     31     -14.4632      2.00000
     32     -14.4613      2.00000
     33      -9.9209      2.00000
     34      -9.8910      2.00000
     35      -9.8385      2.00000
     36      -9.8098      2.00000
     37      -9.7193      2.00000
     38      -9.6570      2.00000
     39      -9.6429      2.00000
     40      -9.6179      2.00000
     41      -9.2394      2.00000
     42      -9.1816      2.00000
     43      -9.0572      2.00000
     44      -9.0248      2.00000
     45      -8.6120      2.00000
     46      -8.6030      2.00000
     47      -8.5888      2.00000
     48      -8.5783      2.00000
     49      -8.4775      2.00000
     50      -8.4183      2.00000
     51      -8.3026      2.00000
     52      -8.2612      2.00000
     53      -8.2450      2.00000
     54      -8.1936      2.00000
     55      -8.1128      2.00000
     56      -7.9645      2.00000
     57      -7.5911      2.00000
     58      -7.5269      2.00000
     59      -7.4519      2.00000
     60      -7.4184      2.00000
     61      -7.4173      2.00000
     62      -7.3909      2.00000
     63      -7.3866      2.00000
     64      -7.3547      2.00000
     65      -7.1414      2.00000
     66      -7.1289      2.00000
     67      -7.0793      2.00000
     68      -7.0562      2.00000
     69      -6.7838      2.00000
     70      -6.7303      2.00000
     71      -6.6840      2.00000
     72      -6.6361      2.00000
     73      -6.5888      2.00000
     74      -6.5629      2.00000
     75      -6.4220      2.00000
     76      -6.3954      2.00000
     77      -6.3056      2.00000
     78      -6.2466      2.00000
     79      -6.2125      2.00000
     80      -6.1387      2.00000
     81      -5.9827      2.00000
     82      -5.8486      2.00000
     83      -5.8423      2.00000
     84      -5.7269      2.00000
     85      -5.6900      2.00000
     86      -5.6154      2.00000
     87      -5.5822      2.00000
     88      -5.5566      2.00000
     89      -5.5079      2.00000
     90      -5.4909      2.00000
     91      -5.4285      2.00000
     92      -5.4170      2.00000
     93      -5.1948      2.00000
     94      -5.1610      2.00000
     95      -5.1483      2.00000
     96      -5.0745      2.00000
     97      -4.8648      2.00000
     98      -4.8109      2.00000
     99      -4.7855      2.00000
    100      -4.6898      2.00000
    101      -4.6792      2.00000
    102      -4.6263      2.00000
    103      -4.6240      2.00000
    104      -4.5684      2.00000
    105      -4.5649      2.00000
    106      -4.5114      2.00000
    107      -4.4948      2.00000
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    109      -4.2505      2.00000
    110      -4.2287      2.00000
    111      -4.1592      2.00000
    112      -4.1434      2.00000
    113      -4.1033      2.00000
    114      -4.0446      2.00000
    115      -4.0235      2.00000
    116      -3.9781      2.00000
    117      -3.6303      2.00000
    118      -3.2884      2.00000
    119      -3.2714      2.00000
    120      -3.1068      2.00000
    121      -2.6444      2.00000
    122      -2.6420      2.00000
    123      -2.5921      2.00000
    124      -2.5397      2.00000
    125      -2.4779      2.00000
    126      -2.4318      2.00000
    127      -2.3999      2.00000
    128      -2.3959      2.00000
    129      -2.3095      2.00000
    130      -2.2701      2.00000
    131      -2.2410      2.00000
    132      -2.2002      2.00000
    133      -2.1934      2.00000
    134      -2.1639      2.00000
    135      -2.1441      2.00000
    136      -2.1195      2.00000
    137      -2.0767      2.00000
    138      -2.0133      2.00000
    139      -1.9754      2.00000
    140      -1.8601      2.00000
    141      -1.8550      2.00000
    142      -1.7260      2.00000
    143      -1.6653      2.00000
    144      -1.6591      2.00000
    145      -1.3641      2.00000
    146      -1.2939      2.00000
    147      -1.2858      2.00000
    148      -1.2707      2.00000
    149      -1.1881      2.00000
    150      -1.1800      2.00000
    151      -1.0922      2.00000
    152      -1.0396      2.00001
    153      -0.9926      2.00011
    154      -0.9055      2.00725
    155      -0.8504      2.03944
    156      -0.8218      2.06446
    157       3.6026      0.00000
    158       3.6734      0.00000
    159       3.7484      0.00000
    160       3.8153      0.00000
    161       3.8481      0.00000
    162       3.8715      0.00000
    163       3.9510      0.00000
    164       3.9862      0.00000
    165       4.0918      0.00000
    166       4.1529      0.00000
    167       4.2196      0.00000
    168       4.3335      0.00000
    169       4.8233      0.00000
    170       5.2869      0.00000
    171       5.2949      0.00000
    172       5.6496      0.00000
    173       6.0302      0.00000
    174       6.0917      0.00000
    175       6.2619      0.00000
    176       6.3022      0.00000
    177       6.5864      0.00000
    178       6.6038      0.00000
    179       6.7458      0.00000
    180       6.8538      0.00000
    181       6.9321      0.00000
    182       7.0512      0.00000
    183       7.1399      0.00000
    184       7.2954      0.00000
    185       7.4427      0.00000
    186       7.5843      0.00000
    187       7.6260      0.00000
    188       7.8725      0.00000
    189       7.9648      0.00000
    190       7.9940      0.00000
    191       8.1634      0.00000
    192       8.1954      0.00000
    193       8.3426      0.00000
    194       8.4208      0.00000
    195       8.4649      0.00000
    196       8.5276      0.00000
    197       8.6285      0.00000
    198       8.7010      0.00000
    199       8.7917      0.00000
    200       8.9022      0.00000
    201       9.0016      0.00000
    202       9.1235      0.00000
    203       9.1614      0.00000
    204       9.2237      0.00000
    205       9.2470      0.00000
    206       9.2987      0.00000
    207       9.3238      0.00000
    208       9.5387      0.00000
    209       9.6527      0.00000
    210       9.7179      0.00000
    211       9.9636      0.00000
    212      10.0194      0.00000
    213      10.0675      0.00000
    214      10.0991      0.00000
    215      10.1444      0.00000
    216      10.1603      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0119      2.00000
      3     -21.9328      2.00000
      4     -21.9313      2.00000
      5     -21.8998      2.00000
      6     -21.8932      2.00000
      7     -21.8296      2.00000
      8     -21.8238      2.00000
      9     -21.8068      2.00000
     10     -21.7984      2.00000
     11     -21.7879      2.00000
     12     -21.7737      2.00000
     13     -20.0389      2.00000
     14     -20.0347      2.00000
     15     -20.0322      2.00000
     16     -20.0318      2.00000
     17     -19.8131      2.00000
     18     -19.7783      2.00000
     19     -19.6552      2.00000
     20     -19.6464      2.00000
     21     -19.6373      2.00000
     22     -19.6324      2.00000
     23     -19.5344      2.00000
     24     -19.5311      2.00000
     25     -19.4985      2.00000
     26     -19.4776      2.00000
     27     -19.4726      2.00000
     28     -19.4706      2.00000
     29     -14.4669      2.00000
     30     -14.4658      2.00000
     31     -14.4630      2.00000
     32     -14.4614      2.00000
     33      -9.8451      2.00000
     34      -9.7946      2.00000
     35      -9.7739      2.00000
     36      -9.7062      2.00000
     37      -9.6742      2.00000
     38      -9.6381      2.00000
     39      -9.5736      2.00000
     40      -9.5266      2.00000
     41      -9.4222      2.00000
     42      -9.2923      2.00000
     43      -9.2447      2.00000
     44      -9.2040      2.00000
     45      -8.7073      2.00000
     46      -8.6970      2.00000
     47      -8.5788      2.00000
     48      -8.5751      2.00000
     49      -8.4462      2.00000
     50      -8.4304      2.00000
     51      -8.2691      2.00000
     52      -8.2588      2.00000
     53      -8.2127      2.00000
     54      -8.1860      2.00000
     55      -8.0553      2.00000
     56      -7.9378      2.00000
     57      -7.5537      2.00000
     58      -7.5175      2.00000
     59      -7.4882      2.00000
     60      -7.4613      2.00000
     61      -7.4227      2.00000
     62      -7.3790      2.00000
     63      -7.3588      2.00000
     64      -7.3419      2.00000
     65      -7.1014      2.00000
     66      -7.0983      2.00000
     67      -7.0711      2.00000
     68      -7.0371      2.00000
     69      -6.7312      2.00000
     70      -6.6749      2.00000
     71      -6.6707      2.00000
     72      -6.6218      2.00000
     73      -6.5953      2.00000
     74      -6.5836      2.00000
     75      -6.4890      2.00000
     76      -6.4868      2.00000
     77      -6.3046      2.00000
     78      -6.3006      2.00000
     79      -6.2248      2.00000
     80      -6.2182      2.00000
     81      -6.0019      2.00000
     82      -5.9201      2.00000
     83      -5.7778      2.00000
     84      -5.7511      2.00000
     85      -5.6538      2.00000
     86      -5.5922      2.00000
     87      -5.5794      2.00000
     88      -5.5470      2.00000
     89      -5.5106      2.00000
     90      -5.4605      2.00000
     91      -5.4110      2.00000
     92      -5.3726      2.00000
     93      -5.2123      2.00000
     94      -5.1965      2.00000
     95      -5.0996      2.00000
     96      -5.0973      2.00000
     97      -4.8519      2.00000
     98      -4.8303      2.00000
     99      -4.7708      2.00000
    100      -4.7232      2.00000
    101      -4.6760      2.00000
    102      -4.6626      2.00000
    103      -4.6121      2.00000
    104      -4.5612      2.00000
    105      -4.5478      2.00000
    106      -4.5122      2.00000
    107      -4.4850      2.00000
    108      -4.4490      2.00000
    109      -4.2616      2.00000
    110      -4.2405      2.00000
    111      -4.2060      2.00000
    112      -4.2026      2.00000
    113      -4.1595      2.00000
    114      -4.0602      2.00000
    115      -4.0582      2.00000
    116      -4.0020      2.00000
    117      -3.4906      2.00000
    118      -3.2126      2.00000
    119      -3.0637      2.00000
    120      -2.9917      2.00000
    121      -2.6184      2.00000
    122      -2.6126      2.00000
    123      -2.5433      2.00000
    124      -2.5338      2.00000
    125      -2.4464      2.00000
    126      -2.4228      2.00000
    127      -2.4093      2.00000
    128      -2.3026      2.00000
    129      -2.3020      2.00000
    130      -2.2636      2.00000
    131      -2.2492      2.00000
    132      -2.1936      2.00000
    133      -2.1833      2.00000
    134      -2.1642      2.00000
    135      -2.1166      2.00000
    136      -2.1047      2.00000
    137      -2.0172      2.00000
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    139      -1.9464      2.00000
    140      -1.9211      2.00000
    141      -1.8353      2.00000
    142      -1.8175      2.00000
    143      -1.7746      2.00000
    144      -1.7219      2.00000
    145      -1.4766      2.00000
    146      -1.4474      2.00000
    147      -1.2747      2.00000
    148      -1.2674      2.00000
    149      -1.1782      2.00000
    150      -1.1456      2.00000
    151      -1.0647      2.00000
    152      -1.0282      2.00001
    153      -1.0068      2.00005
    154      -0.8851      2.01494
    155      -0.8639      2.02818
    156      -0.8228      2.06372
    157       3.5484      0.00000
    158       3.5730      0.00000
    159       3.7214      0.00000
    160       3.7606      0.00000
    161       3.8022      0.00000
    162       3.8603      0.00000
    163       3.9231      0.00000
    164       3.9592      0.00000
    165       4.1968      0.00000
    166       4.2072      0.00000
    167       4.2900      0.00000
    168       4.3673      0.00000
    169       4.9106      0.00000
    170       5.3495      0.00000
    171       5.5833      0.00000
    172       5.7687      0.00000
    173       6.0287      0.00000
    174       6.1443      0.00000
    175       6.1573      0.00000
    176       6.3176      0.00000
    177       6.3354      0.00000
    178       6.4101      0.00000
    179       6.5732      0.00000
    180       6.7102      0.00000
    181       6.9481      0.00000
    182       6.9758      0.00000
    183       7.1229      0.00000
    184       7.1961      0.00000
    185       7.6622      0.00000
    186       7.6803      0.00000
    187       7.8110      0.00000
    188       7.9208      0.00000
    189       7.9334      0.00000
    190       8.0559      0.00000
    191       8.0916      0.00000
    192       8.1268      0.00000
    193       8.2219      0.00000
    194       8.2375      0.00000
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    198       8.6671      0.00000
    199       8.8130      0.00000
    200       8.8987      0.00000
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    202       9.0836      0.00000
    203       9.1811      0.00000
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    207       9.5547      0.00000
    208       9.6826      0.00000
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    210       9.8036      0.00000
    211       9.8841      0.00000
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    213       9.9922      0.00000
    214      10.0893      0.00000
    215      10.1256      0.00000
    216      10.2171      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9940      2.00000
      3     -21.9659      2.00000
      4     -21.9526      2.00000
      5     -21.8779      2.00000
      6     -21.8753      2.00000
      7     -21.8426      2.00000
      8     -21.8350      2.00000
      9     -21.8121      2.00000
     10     -21.8006      2.00000
     11     -21.7846      2.00000
     12     -21.7756      2.00000
     13     -20.0383      2.00000
     14     -20.0342      2.00000
     15     -20.0328      2.00000
     16     -20.0317      2.00000
     17     -19.7782      2.00000
     18     -19.7495      2.00000
     19     -19.6997      2.00000
     20     -19.6828      2.00000
     21     -19.6024      2.00000
     22     -19.6010      2.00000
     23     -19.5473      2.00000
     24     -19.5449      2.00000
     25     -19.5061      2.00000
     26     -19.4999      2.00000
     27     -19.4679      2.00000
     28     -19.4641      2.00000
     29     -14.4659      2.00000
     30     -14.4648      2.00000
     31     -14.4638      2.00000
     32     -14.4620      2.00000
     33      -9.8353      2.00000
     34      -9.8054      2.00000
     35      -9.7557      2.00000
     36      -9.7154      2.00000
     37      -9.6379      2.00000
     38      -9.6267      2.00000
     39      -9.5853      2.00000
     40      -9.5591      2.00000
     41      -9.3848      2.00000
     42      -9.2989      2.00000
     43      -9.2660      2.00000
     44      -9.2203      2.00000
     45      -8.7178      2.00000
     46      -8.7069      2.00000
     47      -8.5848      2.00000
     48      -8.5771      2.00000
     49      -8.4127      2.00000
     50      -8.3606      2.00000
     51      -8.3035      2.00000
     52      -8.2819      2.00000
     53      -8.2121      2.00000
     54      -8.1348      2.00000
     55      -8.1154      2.00000
     56      -7.9874      2.00000
     57      -7.5384      2.00000
     58      -7.5189      2.00000
     59      -7.4919      2.00000
     60      -7.4695      2.00000
     61      -7.3983      2.00000
     62      -7.3753      2.00000
     63      -7.3631      2.00000
     64      -7.3441      2.00000
     65      -7.0975      2.00000
     66      -7.0881      2.00000
     67      -7.0757      2.00000
     68      -7.0465      2.00000
     69      -6.7522      2.00000
     70      -6.6883      2.00000
     71      -6.6776      2.00000
     72      -6.6448      2.00000
     73      -6.5743      2.00000
     74      -6.5547      2.00000
     75      -6.4765      2.00000
     76      -6.4296      2.00000
     77      -6.3217      2.00000
     78      -6.3088      2.00000
     79      -6.2451      2.00000
     80      -6.2017      2.00000
     81      -5.9884      2.00000
     82      -5.9263      2.00000
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     84      -5.7784      2.00000
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     92      -5.3650      2.00000
     93      -5.2237      2.00000
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     95      -5.1189      2.00000
     96      -5.1046      2.00000
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     98      -4.8296      2.00000
     99      -4.7760      2.00000
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    114      -4.0406      2.00000
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    116      -3.8816      2.00000
    117      -3.3342      2.00000
    118      -3.1307      2.00000
    119      -2.9352      2.00000
    120      -2.8808      2.00000
    121      -2.8042      2.00000
    122      -2.7640      2.00000
    123      -2.6222      2.00000
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    125      -2.4783      2.00000
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    127      -2.3659      2.00000
    128      -2.3333      2.00000
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    131      -2.2430      2.00000
    132      -2.2121      2.00000
    133      -2.1742      2.00000
    134      -2.1128      2.00000
    135      -2.0778      2.00000
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    138      -1.9907      2.00000
    139      -1.9610      2.00000
    140      -1.9280      2.00000
    141      -1.8612      2.00000
    142      -1.8003      2.00000
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    144      -1.7388      2.00000
    145      -1.4826      2.00000
    146      -1.4481      2.00000
    147      -1.3476      2.00000
    148      -1.2883      2.00000
    149      -1.2335      2.00000
    150      -1.1687      2.00000
    151      -1.1339      2.00000
    152      -1.1052      2.00000
    153      -0.9563      2.00077
    154      -0.8919      2.01190
    155      -0.8303      2.05772
    156      -0.7745      2.02772
    157       3.5957      0.00000
    158       3.6407      0.00000
    159       3.7015      0.00000
    160       3.7621      0.00000
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    162       3.8755      0.00000
    163       3.9050      0.00000
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    165       4.1305      0.00000
    166       4.2151      0.00000
    167       4.2626      0.00000
    168       4.3308      0.00000
    169       5.0680      0.00000
    170       5.4358      0.00000
    171       5.5034      0.00000
    172       5.7113      0.00000
    173       5.8471      0.00000
    174       5.9906      0.00000
    175       6.0469      0.00000
    176       6.1662      0.00000
    177       6.3457      0.00000
    178       6.3969      0.00000
    179       6.4609      0.00000
    180       6.6041      0.00000
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    183       7.2679      0.00000
    184       7.3397      0.00000
    185       7.6633      0.00000
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    210       9.7470      0.00000
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    213       9.9865      0.00000
    214      10.0334      0.00000
    215      10.1092      0.00000
    216      10.1502      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0048      2.00000
      3     -21.9829      2.00000
      4     -21.9605      2.00000
      5     -21.8559      2.00000
      6     -21.8531      2.00000
      7     -21.8359      2.00000
      8     -21.8294      2.00000
      9     -21.8068      2.00000
     10     -21.7990      2.00000
     11     -21.7810      2.00000
     12     -21.7712      2.00000
     13     -20.0409      2.00000
     14     -20.0361      2.00000
     15     -20.0337      2.00000
     16     -20.0321      2.00000
     17     -19.8037      2.00000
     18     -19.7602      2.00000
     19     -19.7129      2.00000
     20     -19.6909      2.00000
     21     -19.5781      2.00000
     22     -19.5603      2.00000
     23     -19.5501      2.00000
     24     -19.5418      2.00000
     25     -19.5150      2.00000
     26     -19.4883      2.00000
     27     -19.4729      2.00000
     28     -19.4714      2.00000
     29     -14.4671      2.00000
     30     -14.4656      2.00000
     31     -14.4632      2.00000
     32     -14.4613      2.00000
     33      -9.9209      2.00000
     34      -9.8911      2.00000
     35      -9.8384      2.00000
     36      -9.8098      2.00000
     37      -9.7195      2.00000
     38      -9.6567      2.00000
     39      -9.6427      2.00000
     40      -9.6182      2.00000
     41      -9.2397      2.00000
     42      -9.1814      2.00000
     43      -9.0573      2.00000
     44      -9.0246      2.00000
     45      -8.6124      2.00000
     46      -8.6029      2.00000
     47      -8.5885      2.00000
     48      -8.5784      2.00000
     49      -8.4780      2.00000
     50      -8.4174      2.00000
     51      -8.3017      2.00000
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     53      -8.2462      2.00000
     54      -8.1920      2.00000
     55      -8.1114      2.00000
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     57      -7.5909      2.00000
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     59      -7.4519      2.00000
     60      -7.4184      2.00000
     61      -7.4175      2.00000
     62      -7.3910      2.00000
     63      -7.3863      2.00000
     64      -7.3546      2.00000
     65      -7.1421      2.00000
     66      -7.1284      2.00000
     67      -7.0787      2.00000
     68      -7.0567      2.00000
     69      -6.7837      2.00000
     70      -6.7302      2.00000
     71      -6.6841      2.00000
     72      -6.6362      2.00000
     73      -6.5887      2.00000
     74      -6.5628      2.00000
     75      -6.4221      2.00000
     76      -6.3952      2.00000
     77      -6.3059      2.00000
     78      -6.2465      2.00000
     79      -6.2125      2.00000
     80      -6.1386      2.00000
     81      -5.9826      2.00000
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     83      -5.8424      2.00000
     84      -5.7268      2.00000
     85      -5.6899      2.00000
     86      -5.6155      2.00000
     87      -5.5823      2.00000
     88      -5.5566      2.00000
     89      -5.5078      2.00000
     90      -5.4911      2.00000
     91      -5.4286      2.00000
     92      -5.4168      2.00000
     93      -5.1948      2.00000
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     95      -5.1483      2.00000
     96      -5.0745      2.00000
     97      -4.8648      2.00000
     98      -4.8110      2.00000
     99      -4.7855      2.00000
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    153      -0.9928      2.00011
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    155      -0.8503      2.03954
    156      -0.8219      2.06437
    157       3.6026      0.00000
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    211       9.9636      0.00000
    212      10.0201      0.00000
    213      10.0673      0.00000
    214      10.0991      0.00000
    215      10.1432      0.00000
    216      10.1591      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9661      2.00000
      4     -21.9526      2.00000
      5     -21.8774      2.00000
      6     -21.8759      2.00000
      7     -21.8419      2.00000
      8     -21.8353      2.00000
      9     -21.8120      2.00000
     10     -21.8009      2.00000
     11     -21.7847      2.00000
     12     -21.7755      2.00000
     13     -20.0383      2.00000
     14     -20.0345      2.00000
     15     -20.0325      2.00000
     16     -20.0317      2.00000
     17     -19.7782      2.00000
     18     -19.7494      2.00000
     19     -19.7001      2.00000
     20     -19.6827      2.00000
     21     -19.6022      2.00000
     22     -19.6012      2.00000
     23     -19.5469      2.00000
     24     -19.5450      2.00000
     25     -19.5055      2.00000
     26     -19.5007      2.00000
     27     -19.4687      2.00000
     28     -19.4632      2.00000
     29     -14.4658      2.00000
     30     -14.4649      2.00000
     31     -14.4637      2.00000
     32     -14.4620      2.00000
     33      -9.8353      2.00000
     34      -9.8054      2.00000
     35      -9.7555      2.00000
     36      -9.7158      2.00000
     37      -9.6380      2.00000
     38      -9.6264      2.00000
     39      -9.5853      2.00000
     40      -9.5593      2.00000
     41      -9.3849      2.00000
     42      -9.2986      2.00000
     43      -9.2662      2.00000
     44      -9.2205      2.00000
     45      -8.7183      2.00000
     46      -8.7062      2.00000
     47      -8.5854      2.00000
     48      -8.5762      2.00000
     49      -8.4126      2.00000
     50      -8.3623      2.00000
     51      -8.3036      2.00000
     52      -8.2802      2.00000
     53      -8.2114      2.00000
     54      -8.1352      2.00000
     55      -8.1167      2.00000
     56      -7.9869      2.00000
     57      -7.5375      2.00000
     58      -7.5191      2.00000
     59      -7.4925      2.00000
     60      -7.4690      2.00000
     61      -7.3983      2.00000
     62      -7.3756      2.00000
     63      -7.3629      2.00000
     64      -7.3444      2.00000
     65      -7.0975      2.00000
     66      -7.0905      2.00000
     67      -7.0730      2.00000
     68      -7.0468      2.00000
     69      -6.7522      2.00000
     70      -6.6883      2.00000
     71      -6.6779      2.00000
     72      -6.6444      2.00000
     73      -6.5742      2.00000
     74      -6.5546      2.00000
     75      -6.4764      2.00000
     76      -6.4295      2.00000
     77      -6.3223      2.00000
     78      -6.3092      2.00000
     79      -6.2449      2.00000
     80      -6.2015      2.00000
     81      -5.9883      2.00000
     82      -5.9263      2.00000
     83      -5.8110      2.00000
     84      -5.7783      2.00000
     85      -5.6409      2.00000
     86      -5.6083      2.00000
     87      -5.5734      2.00000
     88      -5.5394      2.00000
     89      -5.5030      2.00000
     90      -5.4848      2.00000
     91      -5.4167      2.00000
     92      -5.3649      2.00000
     93      -5.2237      2.00000
     94      -5.1641      2.00000
     95      -5.1188      2.00000
     96      -5.1046      2.00000
     97      -4.8878      2.00000
     98      -4.8296      2.00000
     99      -4.7760      2.00000
    100      -4.7382      2.00000
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    106      -4.5136      2.00000
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    116      -3.8816      2.00000
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    157       3.5954      0.00000
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    206       9.4124      0.00000
    207       9.5104      0.00000
    208       9.5728      0.00000
    209       9.6611      0.00000
    210       9.7469      0.00000
    211       9.8161      0.00000
    212       9.8992      0.00000
    213       9.9864      0.00000
    214      10.0341      0.00000
    215      10.1091      0.00000
    216      10.1517      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0119      2.00000
      3     -21.9328      2.00000
      4     -21.9313      2.00000
      5     -21.9000      2.00000
      6     -21.8931      2.00000
      7     -21.8293      2.00000
      8     -21.8239      2.00000
      9     -21.8065      2.00000
     10     -21.7987      2.00000
     11     -21.7883      2.00000
     12     -21.7734      2.00000
     13     -20.0391      2.00000
     14     -20.0343      2.00000
     15     -20.0325      2.00000
     16     -20.0318      2.00000
     17     -19.8131      2.00000
     18     -19.7782      2.00000
     19     -19.6553      2.00000
     20     -19.6464      2.00000
     21     -19.6373      2.00000
     22     -19.6324      2.00000
     23     -19.5345      2.00000
     24     -19.5309      2.00000
     25     -19.4985      2.00000
     26     -19.4775      2.00000
     27     -19.4726      2.00000
     28     -19.4706      2.00000
     29     -14.4669      2.00000
     30     -14.4658      2.00000
     31     -14.4630      2.00000
     32     -14.4614      2.00000
     33      -9.8451      2.00000
     34      -9.7948      2.00000
     35      -9.7737      2.00000
     36      -9.7059      2.00000
     37      -9.6743      2.00000
     38      -9.6379      2.00000
     39      -9.5738      2.00000
     40      -9.5267      2.00000
     41      -9.4225      2.00000
     42      -9.2920      2.00000
     43      -9.2448      2.00000
     44      -9.2040      2.00000
     45      -8.7072      2.00000
     46      -8.6969      2.00000
     47      -8.5791      2.00000
     48      -8.5754      2.00000
     49      -8.4459      2.00000
     50      -8.4300      2.00000
     51      -8.2661      2.00000
     52      -8.2614      2.00000
     53      -8.2154      2.00000
     54      -8.1847      2.00000
     55      -8.0539      2.00000
     56      -7.9386      2.00000
     57      -7.5535      2.00000
     58      -7.5177      2.00000
     59      -7.4885      2.00000
     60      -7.4614      2.00000
     61      -7.4225      2.00000
     62      -7.3788      2.00000
     63      -7.3583      2.00000
     64      -7.3422      2.00000
     65      -7.1008      2.00000
     66      -7.0983      2.00000
     67      -7.0725      2.00000
     68      -7.0363      2.00000
     69      -6.7312      2.00000
     70      -6.6749      2.00000
     71      -6.6706      2.00000
     72      -6.6217      2.00000
     73      -6.5952      2.00000
     74      -6.5838      2.00000
     75      -6.4889      2.00000
     76      -6.4870      2.00000
     77      -6.3048      2.00000
     78      -6.3004      2.00000
     79      -6.2249      2.00000
     80      -6.2181      2.00000
     81      -6.0018      2.00000
     82      -5.9204      2.00000
     83      -5.7779      2.00000
     84      -5.7509      2.00000
     85      -5.6536      2.00000
     86      -5.5925      2.00000
     87      -5.5794      2.00000
     88      -5.5469      2.00000
     89      -5.5107      2.00000
     90      -5.4599      2.00000
     91      -5.4116      2.00000
     92      -5.3726      2.00000
     93      -5.2123      2.00000
     94      -5.1965      2.00000
     95      -5.0997      2.00000
     96      -5.0972      2.00000
     97      -4.8519      2.00000
     98      -4.8303      2.00000
     99      -4.7709      2.00000
    100      -4.7232      2.00000
    101      -4.6760      2.00000
    102      -4.6626      2.00000
    103      -4.6121      2.00000
    104      -4.5612      2.00000
    105      -4.5478      2.00000
    106      -4.5122      2.00000
    107      -4.4850      2.00000
    108      -4.4490      2.00000
    109      -4.2616      2.00000
    110      -4.2404      2.00000
    111      -4.2059      2.00000
    112      -4.2026      2.00000
    113      -4.1596      2.00000
    114      -4.0602      2.00000
    115      -4.0581      2.00000
    116      -4.0021      2.00000
    117      -3.4906      2.00000
    118      -3.2126      2.00000
    119      -3.0637      2.00000
    120      -2.9916      2.00000
    121      -2.6184      2.00000
    122      -2.6127      2.00000
    123      -2.5434      2.00000
    124      -2.5337      2.00000
    125      -2.4464      2.00000
    126      -2.4226      2.00000
    127      -2.4091      2.00000
    128      -2.3027      2.00000
    129      -2.3018      2.00000
    130      -2.2635      2.00000
    131      -2.2496      2.00000
    132      -2.1933      2.00000
    133      -2.1836      2.00000
    134      -2.1644      2.00000
    135      -2.1167      2.00000
    136      -2.1048      2.00000
    137      -2.0171      2.00000
    138      -2.0166      2.00000
    139      -1.9464      2.00000
    140      -1.9213      2.00000
    141      -1.8353      2.00000
    142      -1.8173      2.00000
    143      -1.7746      2.00000
    144      -1.7219      2.00000
    145      -1.4766      2.00000
    146      -1.4476      2.00000
    147      -1.2748      2.00000
    148      -1.2671      2.00000
    149      -1.1787      2.00000
    150      -1.1451      2.00000
    151      -1.0646      2.00000
    152      -1.0284      2.00001
    153      -1.0070      2.00005
    154      -0.8852      2.01489
    155      -0.8637      2.02836
    156      -0.8229      2.06368
    157       3.5485      0.00000
    158       3.5729      0.00000
    159       3.7215      0.00000
    160       3.7606      0.00000
    161       3.8020      0.00000
    162       3.8605      0.00000
    163       3.9231      0.00000
    164       3.9591      0.00000
    165       4.1973      0.00000
    166       4.2070      0.00000
    167       4.2893      0.00000
    168       4.3676      0.00000
    169       4.9106      0.00000
    170       5.3496      0.00000
    171       5.5834      0.00000
    172       5.7685      0.00000
    173       6.0285      0.00000
    174       6.1443      0.00000
    175       6.1574      0.00000
    176       6.3168      0.00000
    177       6.3364      0.00000
    178       6.4099      0.00000
    179       6.5733      0.00000
    180       6.7105      0.00000
    181       6.9483      0.00000
    182       6.9753      0.00000
    183       7.1225      0.00000
    184       7.1960      0.00000
    185       7.6624      0.00000
    186       7.6806      0.00000
    187       7.8112      0.00000
    188       7.9209      0.00000
    189       7.9333      0.00000
    190       8.0558      0.00000
    191       8.0914      0.00000
    192       8.1269      0.00000
    193       8.2206      0.00000
    194       8.2380      0.00000
    195       8.3933      0.00000
    196       8.5064      0.00000
    197       8.5408      0.00000
    198       8.6671      0.00000
    199       8.8130      0.00000
    200       8.8987      0.00000
    201       8.9011      0.00000
    202       9.0837      0.00000
    203       9.1810      0.00000
    204       9.2044      0.00000
    205       9.2534      0.00000
    206       9.4719      0.00000
    207       9.5530      0.00000
    208       9.6824      0.00000
    209       9.7511      0.00000
    210       9.8046      0.00000
    211       9.8848      0.00000
    212       9.9219      0.00000
    213       9.9913      0.00000
    214      10.0913      0.00000
    215      10.1250      0.00000
    216      10.2166      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9662      2.00000
      4     -21.9526      2.00000
      5     -21.8780      2.00000
      6     -21.8753      2.00000
      7     -21.8424      2.00000
      8     -21.8347      2.00000
      9     -21.8116      2.00000
     10     -21.8013      2.00000
     11     -21.7851      2.00000
     12     -21.7751      2.00000
     13     -20.0384      2.00000
     14     -20.0340      2.00000
     15     -20.0326      2.00000
     16     -20.0319      2.00000
     17     -19.7782      2.00000
     18     -19.7493      2.00000
     19     -19.7001      2.00000
     20     -19.6827      2.00000
     21     -19.6022      2.00000
     22     -19.6012      2.00000
     23     -19.5470      2.00000
     24     -19.5449      2.00000
     25     -19.5055      2.00000
     26     -19.5007      2.00000
     27     -19.4688      2.00000
     28     -19.4632      2.00000
     29     -14.4659      2.00000
     30     -14.4648      2.00000
     31     -14.4638      2.00000
     32     -14.4619      2.00000
     33      -9.8354      2.00000
     34      -9.8056      2.00000
     35      -9.7554      2.00000
     36      -9.7155      2.00000
     37      -9.6381      2.00000
     38      -9.6265      2.00000
     39      -9.5851      2.00000
     40      -9.5594      2.00000
     41      -9.3851      2.00000
     42      -9.2986      2.00000
     43      -9.2660      2.00000
     44      -9.2204      2.00000
     45      -8.7180      2.00000
     46      -8.7062      2.00000
     47      -8.5861      2.00000
     48      -8.5762      2.00000
     49      -8.4117      2.00000
     50      -8.3631      2.00000
     51      -8.3048      2.00000
     52      -8.2779      2.00000
     53      -8.2109      2.00000
     54      -8.1394      2.00000
     55      -8.1135      2.00000
     56      -7.9871      2.00000
     57      -7.5376      2.00000
     58      -7.5192      2.00000
     59      -7.4925      2.00000
     60      -7.4692      2.00000
     61      -7.3985      2.00000
     62      -7.3751      2.00000
     63      -7.3628      2.00000
     64      -7.3444      2.00000
     65      -7.0956      2.00000
     66      -7.0904      2.00000
     67      -7.0757      2.00000
     68      -7.0461      2.00000
     69      -6.7522      2.00000
     70      -6.6885      2.00000
     71      -6.6776      2.00000
     72      -6.6447      2.00000
     73      -6.5742      2.00000
     74      -6.5544      2.00000
     75      -6.4763      2.00000
     76      -6.4296      2.00000
     77      -6.3224      2.00000
     78      -6.3089      2.00000
     79      -6.2449      2.00000
     80      -6.2016      2.00000
     81      -5.9882      2.00000
     82      -5.9263      2.00000
     83      -5.8110      2.00000
     84      -5.7782      2.00000
     85      -5.6409      2.00000
     86      -5.6082      2.00000
     87      -5.5736      2.00000
     88      -5.5395      2.00000
     89      -5.5029      2.00000
     90      -5.4843      2.00000
     91      -5.4166      2.00000
     92      -5.3653      2.00000
     93      -5.2237      2.00000
     94      -5.1641      2.00000
     95      -5.1189      2.00000
     96      -5.1046      2.00000
     97      -4.8878      2.00000
     98      -4.8296      2.00000
     99      -4.7760      2.00000
    100      -4.7382      2.00000
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    106      -4.5136      2.00000
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    116      -3.8816      2.00000
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    150      -1.1689      2.00000
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    153      -0.9556      2.00080
    154      -0.8920      2.01185
    155      -0.8304      2.05762
    156      -0.7744      2.02740
    157       3.5955      0.00000
    158       3.6407      0.00000
    159       3.7020      0.00000
    160       3.7617      0.00000
    161       3.8257      0.00000
    162       3.8757      0.00000
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    164       3.9479      0.00000
    165       4.1308      0.00000
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    168       4.3313      0.00000
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    170       5.4356      0.00000
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    190       8.0695      0.00000
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    192       8.2208      0.00000
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    200       8.9431      0.00000
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    211       9.8161      0.00000
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    213       9.9869      0.00000
    214      10.0336      0.00000
    215      10.1091      0.00000
    216      10.1511      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9940      2.00000
      3     -21.9659      2.00000
      4     -21.9526      2.00000
      5     -21.8775      2.00000
      6     -21.8758      2.00000
      7     -21.8422      2.00000
      8     -21.8351      2.00000
      9     -21.8119      2.00000
     10     -21.8009      2.00000
     11     -21.7848      2.00000
     12     -21.7754      2.00000
     13     -20.0384      2.00000
     14     -20.0340      2.00000
     15     -20.0328      2.00000
     16     -20.0318      2.00000
     17     -19.7782      2.00000
     18     -19.7495      2.00000
     19     -19.6998      2.00000
     20     -19.6828      2.00000
     21     -19.6023      2.00000
     22     -19.6011      2.00000
     23     -19.5471      2.00000
     24     -19.5450      2.00000
     25     -19.5062      2.00000
     26     -19.4999      2.00000
     27     -19.4678      2.00000
     28     -19.4641      2.00000
     29     -14.4658      2.00000
     30     -14.4649      2.00000
     31     -14.4638      2.00000
     32     -14.4619      2.00000
     33      -9.8353      2.00000
     34      -9.8056      2.00000
     35      -9.7555      2.00000
     36      -9.7153      2.00000
     37      -9.6380      2.00000
     38      -9.6263      2.00000
     39      -9.5857      2.00000
     40      -9.5591      2.00000
     41      -9.3851      2.00000
     42      -9.2990      2.00000
     43      -9.2656      2.00000
     44      -9.2204      2.00000
     45      -8.7178      2.00000
     46      -8.7067      2.00000
     47      -8.5845      2.00000
     48      -8.5777      2.00000
     49      -8.4131      2.00000
     50      -8.3599      2.00000
     51      -8.3064      2.00000
     52      -8.2777      2.00000
     53      -8.2149      2.00000
     54      -8.1346      2.00000
     55      -8.1134      2.00000
     56      -7.9883      2.00000
     57      -7.5384      2.00000
     58      -7.5193      2.00000
     59      -7.4923      2.00000
     60      -7.4687      2.00000
     61      -7.3986      2.00000
     62      -7.3754      2.00000
     63      -7.3624      2.00000
     64      -7.3443      2.00000
     65      -7.0968      2.00000
     66      -7.0897      2.00000
     67      -7.0758      2.00000
     68      -7.0456      2.00000
     69      -6.7523      2.00000
     70      -6.6884      2.00000
     71      -6.6775      2.00000
     72      -6.6445      2.00000
     73      -6.5743      2.00000
     74      -6.5548      2.00000
     75      -6.4764      2.00000
     76      -6.4297      2.00000
     77      -6.3222      2.00000
     78      -6.3084      2.00000
     79      -6.2450      2.00000
     80      -6.2018      2.00000
     81      -5.9883      2.00000
     82      -5.9263      2.00000
     83      -5.8107      2.00000
     84      -5.7784      2.00000
     85      -5.6409      2.00000
     86      -5.6081      2.00000
     87      -5.5737      2.00000
     88      -5.5395      2.00000
     89      -5.5029      2.00000
     90      -5.4844      2.00000
     91      -5.4167      2.00000
     92      -5.3652      2.00000
     93      -5.2236      2.00000
     94      -5.1640      2.00000
     95      -5.1189      2.00000
     96      -5.1046      2.00000
     97      -4.8879      2.00000
     98      -4.8296      2.00000
     99      -4.7760      2.00000
    100      -4.7382      2.00000
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    138      -1.9906      2.00000
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    140      -1.9285      2.00000
    141      -1.8612      2.00000
    142      -1.8004      2.00000
    143      -1.7547      2.00000
    144      -1.7388      2.00000
    145      -1.4825      2.00000
    146      -1.4484      2.00000
    147      -1.3476      2.00000
    148      -1.2882      2.00000
    149      -1.2330      2.00000
    150      -1.1689      2.00000
    151      -1.1342      2.00000
    152      -1.1053      2.00000
    153      -0.9559      2.00079
    154      -0.8916      2.01200
    155      -0.8307      2.05735
    156      -0.7745      2.02774
    157       3.5958      0.00000
    158       3.6407      0.00000
    159       3.7014      0.00000
    160       3.7619      0.00000
    161       3.8261      0.00000
    162       3.8754      0.00000
    163       3.9049      0.00000
    164       3.9481      0.00000
    165       4.1309      0.00000
    166       4.2148      0.00000
    167       4.2620      0.00000
    168       4.3313      0.00000
    169       5.0680      0.00000
    170       5.4357      0.00000
    171       5.5033      0.00000
    172       5.7115      0.00000
    173       5.8472      0.00000
    174       5.9910      0.00000
    175       6.0466      0.00000
    176       6.1664      0.00000
    177       6.3459      0.00000
    178       6.3964      0.00000
    179       6.4608      0.00000
    180       6.6039      0.00000
    181       7.0554      0.00000
    182       7.1059      0.00000
    183       7.2675      0.00000
    184       7.3398      0.00000
    185       7.6648      0.00000
    186       7.7624      0.00000
    187       7.8522      0.00000
    188       7.9514      0.00000
    189       8.0365      0.00000
    190       8.0691      0.00000
    191       8.1395      0.00000
    192       8.2199      0.00000
    193       8.3405      0.00000
    194       8.3690      0.00000
    195       8.4285      0.00000
    196       8.4787      0.00000
    197       8.6123      0.00000
    198       8.6650      0.00000
    199       8.8264      0.00000
    200       8.9436      0.00000
    201       9.0515      0.00000
    202       9.1126      0.00000
    203       9.1680      0.00000
    204       9.2752      0.00000
    205       9.3034      0.00000
    206       9.4121      0.00000
    207       9.5122      0.00000
    208       9.5718      0.00000
    209       9.6621      0.00000
    210       9.7458      0.00000
    211       9.8157      0.00000
    212       9.8989      0.00000
    213       9.9842      0.00000
    214      10.0327      0.00000
    215      10.1086      0.00000
    216      10.1522      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.379  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.624   0.022   0.094
  0.037  -0.046  -0.017  -9.408  -0.029   0.022  11.487   0.040
  0.031  -0.039  -0.070  -0.029  -9.404   0.094   0.040  11.482
 -0.127   0.162  11.624   0.022   0.094 -14.096  -0.029  -0.126
 -0.046   0.059   0.022  11.487   0.040  -0.029 -13.914  -0.054
 -0.039   0.049   0.094   0.040  11.482  -0.126  -0.054 -13.906
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.584   0.082   0.000   0.666
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.663
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.217   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.944 131.264  39.663 249.872

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.77
    STRESS:  cpu time    7.54: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.04349 -2965.22345 -3818.94464     0.18530     0.03108     0.39483
  Hartree  3196.39801  3661.03939  3275.08833     0.00332    -0.00125     0.11396
  E(xc)   -1437.40194 -1435.00258 -1436.87860     0.00073    -0.00010     0.00106
  Local   -3194.78213 -4499.92052 -3309.60700    -0.12621    -0.01003    -0.44048
  n-local  -948.36680  -979.42083  -965.26798    -0.00099    -0.00261     0.00122
  augment   313.69370   319.29803   317.86352    -0.00091     0.00018    -0.00141
  Kinetic  5261.21953  5254.23174  5293.35146    -0.08982    -0.00993    -0.10396
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.91061     0.19553     0.79884    -0.02860     0.00734    -0.03478
  in kB       1.90926     0.40996     1.67491    -0.05997     0.01540    -0.07292
  external pressure =        1.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.884E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.202E-02 -.281E-02 -.255E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.746E-03 -.995E-04 -.896E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.785E-03 0.184E-04 0.134E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.531E-03 0.756E-05 -.986E-03
   0.833E+02 -.987E+02 -.105E+03   -.122E+03 0.913E+02 0.117E+03   0.392E+02 0.744E+01 -.117E+02   -.432E-03 0.163E-02 0.923E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.522E-03 -.218E-03 -.124E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.183E-02 0.456E-03 0.946E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.533E-03 -.278E-04 -.708E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.990E-03 -.106E-03 0.549E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.910E-03 0.101E-03 -.753E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.411E-03 -.242E-03 0.155E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.126E-02 0.515E-03 -.176E-02
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.122E-02 0.184E-03 0.705E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.110E-02 0.510E-03 -.144E-02
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.116E-02 -.567E-03 0.163E-02
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.806E-03 -.370E-05 0.199E-03
   -.819E+02 -.160E+03 -.484E+01   0.912E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.236E-02 -.256E-03 0.201E-03
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.261E-03 -.889E-04 -.681E-03
   -.820E+02 0.160E+03 -.484E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.203E-02 -.317E-03 0.167E-03
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.158E-03 0.144E-03 -.483E-03
   0.997E+01 -.161E+03 0.414E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.339E+02   0.735E-03 -.620E-04 -.406E-03
   -.995E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   0.947E-03 -.806E-05 0.792E-03
   0.995E+01 0.161E+03 0.413E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.339E+02   -.922E-03 -.921E-03 -.827E-03
   -.996E+01 -.161E+03 0.414E+01   0.198E+02 0.185E+03 0.297E+02   -.984E+01 -.245E+02 -.339E+02   -.834E-03 0.114E-03 0.113E-02
   -.587E+02 0.811E+02 0.410E+02   0.631E+02 -.860E+02 -.449E+02   -.439E+01 0.493E+01 0.395E+01   -.147E-02 0.518E-03 0.853E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.553E-03 -.111E-03 -.756E-03
   -.587E+02 -.811E+02 0.410E+02   0.631E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.129E-02 0.867E-03 0.857E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.533E-03 -.963E-04 -.640E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   -.235E-03 0.102E-03 0.363E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.636E-03 0.129E-03 -.947E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.279E-03 -.214E-03 0.159E-02
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.662E-03 -.413E-04 -.333E-03
   -.271E+02 0.110E+03 -.468E+01   0.273E+02 -.118E+03 0.453E+01   -.290E+00 0.777E+01 0.151E+00   0.136E-02 -.652E-04 -.140E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   0.153E-03 -.198E-04 -.130E-04
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.289E+00 -.777E+01 0.151E+00   -.917E-03 0.280E-03 -.149E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   -.167E-03 0.662E-04 0.206E-03
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.251E-03 0.260E-03 0.319E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.118E-03 -.830E-05 -.189E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.187E-03 0.225E-03 0.426E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.161E-03 -.394E-04 -.233E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.225E-03 0.801E-04 0.145E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.128E-03 0.912E-05 -.192E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.224E-03 -.731E-04 0.265E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.112E-03 0.176E-04 -.126E-03
   -.709E+01 0.548E+02 -.743E+00   0.740E+01 -.604E+02 0.646E+00   -.312E+00 0.569E+01 0.946E-01   0.435E-03 -.102E-04 -.418E-04
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   0.395E-04 0.313E-04 -.765E-05
   -.710E+01 -.548E+02 -.745E+00   0.741E+01 0.604E+02 0.647E+00   -.312E+00 -.569E+01 0.946E-01   -.371E-03 0.202E-03 -.569E-04
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   -.416E-04 -.268E-04 0.923E-04
   -.118E+02 -.278E+02 0.234E+02   0.123E+02 0.338E+02 -.260E+02   -.510E+00 -.593E+01 0.257E+01   -.113E-02 -.226E-03 -.136E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.383E-04 0.744E-04 0.784E-05
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.287E-03 -.435E-05 -.153E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.223E-04 0.194E-05 -.840E-04
   0.393E+01 0.245E+02 0.307E+02   -.321E+01 -.292E+02 -.355E+02   -.675E+00 0.466E+01 0.481E+01   -.161E-02 0.194E-03 0.376E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.558E-04 -.778E-04 0.174E-04
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.341E-03 0.424E-04 0.173E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.217E-04 0.582E-06 -.817E-04
   -.389E+02 0.798E+00 -.191E+02   0.436E+02 -.180E+01 0.236E+02   -.472E+01 0.991E+00 -.457E+01   -.711E-03 -.138E-03 0.328E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.868E-04 -.606E-05 0.168E-03
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.280E-03 0.515E-04 -.157E-03
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.395E-04 -.360E-05 -.306E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.831E+00 -.615E+01 -.346E+01   0.740E-04 -.524E-03 -.628E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.213E-03 0.287E-04 0.101E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.447E-04 -.334E-04 -.436E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.187E-03 0.514E-04 0.159E-03
   0.157E+02 0.323E+02 -.306E+02   -.152E+02 -.375E+02 0.352E+02   -.434E+00 0.528E+01 -.467E+01   -.301E-04 0.319E-03 -.863E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.230E-03 -.798E-05 0.159E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.408E-04 -.200E-04 -.219E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.186E-03 -.439E-04 0.146E-03
   -.515E+02 0.262E+00 0.463E+02   0.565E+02 0.211E+00 -.492E+02   -.503E+01 -.470E+00 0.292E+01   -.134E-01 -.469E-02 -.341E-02
   0.511E+02 -.347E+00 0.463E+02   -.560E+02 -.113E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.813E-04 0.556E-04 0.291E-03
   -.511E+02 -.348E+00 0.463E+02   0.560E+02 -.113E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   0.120E-02 0.163E-03 -.301E-03
   0.511E+02 0.347E+00 0.463E+02   -.561E+02 0.114E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.289E-04 -.110E-04 -.268E-03
   0.140E+03 0.201E+02 0.396E+01   -.168E+03 -.250E+02 -.195E+02   0.275E+02 0.498E+01 0.156E+02   0.128E-02 -.825E-03 -.471E-02
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.990E-03 0.459E-04 0.156E-03
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.325E-03 -.183E-03 -.959E-04
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.591E-03 -.296E-05 0.348E-03
   -.310E+02 0.555E+01 -.112E+01   0.303E+02 -.570E+01 0.997E+00   0.648E+00 0.147E+00 0.114E+00   0.429E-02 -.667E-03 0.173E-02
   0.310E+02 -.555E+01 -.110E+01   -.304E+02 0.569E+01 0.982E+00   -.643E+00 -.145E+00 0.115E+00   -.597E-03 -.304E-03 -.165E-02
   -.310E+02 -.554E+01 -.111E+01   0.304E+02 0.569E+01 0.986E+00   0.637E+00 -.151E+00 0.114E+00   -.312E-02 -.252E-03 0.328E-02
   0.310E+02 0.555E+01 -.111E+01   -.303E+02 -.570E+01 0.995E+00   -.641E+00 0.145E+00 0.115E+00   0.522E-03 0.306E-03 -.336E-02
 -----------------------------------------------------------------------------------------------
   0.550E-01 0.319E-02 -.869E+02   -.210E-12 -.275E-12 0.320E-13   -.452E-01 0.370E-02 0.868E+02   -.110E-01 -.665E-02 -.757E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.006310      0.001608      0.000632
      5.85174      4.41008      7.77832         0.008322     -0.000599      0.002988
      7.23227      0.58482      2.05292        -0.008365     -0.000239      0.002691
      1.49040      7.06570      7.77832         0.008324      0.000678      0.002266
      1.17849      1.78907      2.03720        -0.007515      0.002660     -0.000516
      7.54419      5.86146      7.76259         0.001794     -0.006342      0.002764
      5.53982      2.03619      2.03720        -0.001035     -0.006607      0.002838
      3.18285      5.61433      7.76259         0.002101      0.006320      0.001809
      3.88750      5.58035      0.47905        -0.001685      0.001483     -0.001623
      4.83517      2.07017      6.20445         0.001227     -0.001202     -0.000993
      8.24884      5.89543      0.47905        -0.001390     -0.001442     -0.000754
      0.47384      1.75509      6.20445         0.001992      0.001413     -0.001669
      2.19921      7.04183      0.44383         0.003151     -0.000816     -0.001196
      6.52346      0.60869      6.16923        -0.002909      0.000240     -0.000781
      6.56055      4.43396      0.44383         0.003227      0.000373     -0.000327
      2.16213      3.21657      6.16923        -0.003643      0.000726     -0.002431
      4.95944      4.93485      3.06032         0.002163     -0.004363     -0.005356
      3.76324      2.71567      8.78572        -0.002046      0.004512     -0.006457
      0.59810      6.54093      3.06032         0.002101      0.003626     -0.005472
      8.12457      1.10959      8.78572        -0.001930     -0.004516     -0.006059
      4.40000      4.87738      5.22096        -0.000242     -0.006284      0.002187
      4.32268      2.77314     10.94636         0.000207      0.006360      0.001959
      0.03866      6.59841      5.22096         0.000377      0.006152      0.002622
      8.68401      1.05212     10.94636        -0.000064     -0.006381      0.001436
      2.37244      2.12406      1.73943         0.011832     -0.012755     -0.010222
      6.35023      5.52646      7.46483        -0.014309      0.016062     -0.013692
      6.73378      1.70120      1.73943         0.013544      0.015913     -0.013370
      1.98889      5.94933      7.46483        -0.014354     -0.015943     -0.013867
      2.81168      6.04831      0.95156        -0.005610     -0.007111      0.013442
      5.91099      1.60222      6.67695         0.005289      0.007427      0.012923
      7.17302      5.42748      0.95156        -0.005463      0.007373      0.013051
      1.54966      2.22304      6.67695         0.004820     -0.007858      0.012960
      4.70718      4.30298      4.13649        -0.000836      0.014494      0.004987
      4.01549      3.34754      9.86189         0.000945     -0.014656      0.005575
      0.34584      7.17281      4.13649        -0.001006     -0.014636      0.005475
      8.37683      0.47772      9.86189         0.000807      0.014682      0.005255
      2.98832      1.39735      1.17067        -0.000825      0.001631      0.001174
      5.73435      6.25318      6.89606         0.001014     -0.002199      0.001073
      7.34966      2.42791      1.17067        -0.000850     -0.002081      0.000784
      1.37301      5.22261      6.89606         0.000949      0.002185      0.001095
      2.37727      5.57205      1.85315         0.000411      0.000965     -0.000613
      6.34540      2.07847      7.57855        -0.000278     -0.001138     -0.000526
      6.73861      5.90374      1.85315         0.000284     -0.001129     -0.000502
      1.98406      1.74679      7.57855        -0.000168      0.001193     -0.000629
      4.76269      3.19589      4.11436        -0.000212      0.001001     -0.001240
      3.95998      4.45464      9.83976         0.000199     -0.000991     -0.001251
      0.40136      0.62937      4.11436        -0.000052     -0.001011     -0.001312
      8.32132      7.02115      9.83976         0.000201      0.000962     -0.001292
      0.71609      4.85159      3.46300        -0.001159      0.002980     -0.001383
      8.00658      2.79893      9.18840         0.000751     -0.002500      0.001364
      5.07743      6.62420      3.46300        -0.000754     -0.002435      0.001390
      3.64524      1.02633      9.18840         0.000759      0.002439      0.001403
      0.73367      3.15247      3.13074         0.048437     -0.000125     -0.002284
      7.98150      4.49805      8.85614         0.002784     -0.007469      0.007738
      5.10251      0.67279      3.13074        -0.002954     -0.007653      0.007910
      3.62016      6.97773      8.85614         0.002801      0.007508      0.007766
      1.38574      3.72703      4.60455         0.001125     -0.011049     -0.016468
      7.33694      3.92350     10.32994         0.002752     -0.002729     -0.007055
      5.74708      0.09823      4.60455        -0.002706     -0.002709     -0.006932
      2.97560      7.55229     10.32994         0.002697      0.002686     -0.006847
      7.95018      4.68042      4.99747        -0.000368     -0.004581      0.001166
      0.77249      2.97011     10.72287        -0.003535      0.003826     -0.001517
      3.58884      6.79537      4.99747         0.003749      0.003909     -0.001553
      5.13383      0.85515     10.72287        -0.003625     -0.003842     -0.001625
      8.13240      3.03149      5.17369        -0.000410      0.006530     -0.003065
      0.59027      4.61903     10.89909         0.000772     -0.006819     -0.003916
      3.77106      0.79377      5.17369        -0.000655     -0.006770     -0.003912
      4.95161      6.85675     10.89909         0.000616      0.006775     -0.003883
      0.63090      3.88174      3.88237        -0.027792     -0.001640      0.000845
      8.09177      3.76879      9.60776        -0.009248      0.005332     -0.001336
      4.99224      7.59405      3.88237         0.009258      0.005391     -0.001548
      3.73043      0.05648      9.60776        -0.009233     -0.005305     -0.001191
      8.04581      3.79255      4.47702        -0.018569      0.013611      0.020368
      0.67686      3.85797     10.20242         0.010434      0.004130      0.003686
      3.68447      0.03271      4.47702        -0.010522      0.004034      0.003762
      5.03820      7.61781     10.20242         0.010562     -0.004123      0.003206
      4.72373      3.82033      1.26521        -0.000905      0.000220     -0.001347
      3.99894      3.83020      6.99060        -0.000273     -0.000597     -0.001535
      0.36239      0.00493      1.26521         0.001761      0.000652     -0.001498
      8.36028      7.64559      6.99060        -0.000732      0.000582     -0.001547
 -----------------------------------------------------------------------------------
    total drift:                               -0.001203      0.000245     -0.157582


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62175083 eV

  energy  without entropy=     -482.63894904  energy(sigma->0) =     -482.62748357

 d Force = 0.4357528E-04[-0.727E-03, 0.814E-03]  d Energy = 0.4330527E-04 0.270E-06
 d Force = 0.4318698E-01[ 0.481E-01, 0.383E-01]  d Ewald  = 0.4317359E-01 0.134E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  46/ 66
  Displacement:        2/  2
  Total:              92/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.03: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   34.52: real time   34.60


----------------------------------------- Iteration   94(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.99: real time    4.99
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.08: real time    5.08

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.2812993E-03  (-0.3158579E-02)
 number of electron     312.0020669 magnetization 
 augmentation part       51.5875914 magnetization 

 Broyden mixing:
  rms(total) = 0.59645E-02    rms(broyden)= 0.59584E-02
  rms(prec ) = 0.65977E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.88704301
  -Hartree energ DENC   =    -10132.62527059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34353144
  PAW double counting   =     28142.13394718   -28903.27507339
  entropy T*S    EENTRO =         0.01714563
  eigenvalues    EBANDS =     -2544.71790436
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62146863 eV

  energy without entropy =     -482.63861426  energy(sigma->0) =     -482.62718384


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   94(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.56: real time    5.57
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.64: real time    5.65

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) :-0.1318447E-04  (-0.3032789E-04)
 number of electron     312.0020669 magnetization 
 augmentation part       51.5874752 magnetization 

 Broyden mixing:
  rms(total) = 0.34032E-02    rms(broyden)= 0.34019E-02
  rms(prec ) = 0.37549E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6348
  1.6348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.88704301
  -Hartree energ DENC   =    -10132.66455721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34589079
  PAW double counting   =     28142.74248634   -28903.88450504
  entropy T*S    EENTRO =         0.01712697
  eigenvalues    EBANDS =     -2544.68007913
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62148181 eV

  energy without entropy =     -482.63860878  energy(sigma->0) =     -482.62719080


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   94(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.63: real time    5.63
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.70: real time    5.73

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) :-0.1572625E-05  (-0.3541087E-05)
 number of electron     312.0020669 magnetization 
 augmentation part       51.5874276 magnetization 

 Broyden mixing:
  rms(total) = 0.12048E-02    rms(broyden)= 0.12045E-02
  rms(prec ) = 0.13733E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5403
  0.9603  2.1202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.88704301
  -Hartree energ DENC   =    -10132.68990593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34723059
  PAW double counting   =     28143.26515395   -28904.40850610
  entropy T*S    EENTRO =         0.01711470
  eigenvalues    EBANDS =     -2544.65472606
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62148339 eV

  energy without entropy =     -482.63859809  energy(sigma->0) =     -482.62718829


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   94(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.76: real time    5.76
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.80: real time    5.81

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) :-0.3661553E-06  (-0.4737094E-06)
 number of electron     312.0020669 magnetization 
 augmentation part       51.5874276 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.88704301
  -Hartree energ DENC   =    -10132.69364261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34733772
  PAW double counting   =     28143.47594346   -28904.61864052
  entropy T*S    EENTRO =         0.01711507
  eigenvalues    EBANDS =     -2544.65175234
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62148375 eV

  energy without entropy =     -482.63859883  energy(sigma->0) =     -482.62718878


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8668
   2-  1s   -505.8687
   3-  1s   -505.8688
   4-  1s   -505.8687
   5-  1s   -506.0182
   6-  1s   -506.0264
   7-  1s   -506.0267
   8-  1s   -506.0264
   9-  1s   -506.0320
  10-  1s   -506.0315
  11-  1s   -506.0328
  12-  1s   -506.0326
  13-  1s   -506.1465
  14-  1s   -506.1465
  15-  1s   -506.1477
  16-  1s   -506.1478
  17-  1s   -505.9744
  18-  1s   -505.9738
  19-  1s   -505.9742
  20-  1s   -505.9735
  21-  1s   -505.9167
  22-  1s   -505.9159
  23-  1s   -505.9168
  24-  1s   -505.9154
  25-  1s   -267.2526
  26-  1s   -267.2570
  27-  1s   -267.2569
  28-  1s   -267.2571
  29-  1s   -267.3740
  30-  1s   -267.3738
  31-  1s   -267.3748
  32-  1s   -267.3747
  33-  1s   -267.2754
  34-  1s   -267.2748
  35-  1s   -267.2751
  36-  1s   -267.2746
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3159
  70-  1s   -378.3145
  71-  1s   -378.3142
  72-  1s   -378.3142
  73-  1s   -376.6214
  74-  1s   -376.6140
  75-  1s   -376.6136
  76-  1s   -376.6139
  77-  1s  -9518.5433  2s  -1151.9874  2p   -997.6376  3s   -123.5717  3p    -77.7690
     
  78-  1s  -9518.5424  2s  -1151.9865  2p   -997.6367  3s   -123.5710  3p    -77.7684
     
  79-  1s  -9518.5423  2s  -1151.9864  2p   -997.6367  3s   -123.5707  3p    -77.7680
     
  80-  1s  -9518.5423  2s  -1151.9863  2p   -997.6366  3s   -123.5709  3p    -77.7683
     

 E-fermi :  -0.6828     XC(G=0):  -8.6683     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0694      2.00000
      2     -22.0259      2.00000
      3     -21.9418      2.00000
      4     -21.9399      2.00000
      5     -21.8679      2.00000
      6     -21.8664      2.00000
      7     -21.8351      2.00000
      8     -21.8230      2.00000
      9     -21.8082      2.00000
     10     -21.7888      2.00000
     11     -21.7827      2.00000
     12     -21.7667      2.00000
     13     -20.0507      2.00000
     14     -20.0381      2.00000
     15     -20.0329      2.00000
     16     -20.0312      2.00000
     17     -19.8457      2.00000
     18     -19.7950      2.00000
     19     -19.6585      2.00000
     20     -19.6542      2.00000
     21     -19.5987      2.00000
     22     -19.5800      2.00000
     23     -19.5561      2.00000
     24     -19.5424      2.00000
     25     -19.5179      2.00000
     26     -19.4681      2.00000
     27     -19.4662      2.00000
     28     -19.4630      2.00000
     29     -14.4848      2.00000
     30     -14.4687      2.00000
     31     -14.4641      2.00000
     32     -14.4611      2.00000
     33      -9.9372      2.00000
     34      -9.8832      2.00000
     35      -9.8638      2.00000
     36      -9.8055      2.00000
     37      -9.7409      2.00000
     38      -9.6709      2.00000
     39      -9.5968      2.00000
     40      -9.5915      2.00000
     41      -9.2699      2.00000
     42      -9.1515      2.00000
     43      -9.1295      2.00000
     44      -9.0389      2.00000
     45      -8.5999      2.00000
     46      -8.5972      2.00000
     47      -8.5924      2.00000
     48      -8.5716      2.00000
     49      -8.5236      2.00000
     50      -8.5220      2.00000
     51      -8.2676      2.00000
     52      -8.2484      2.00000
     53      -8.2348      2.00000
     54      -8.2263      2.00000
     55      -7.8156      2.00000
     56      -7.6447      2.00000
     57      -7.6279      2.00000
     58      -7.6089      2.00000
     59      -7.5384      2.00000
     60      -7.4428      2.00000
     61      -7.4293      2.00000
     62      -7.4199      2.00000
     63      -7.3520      2.00000
     64      -7.3360      2.00000
     65      -7.1574      2.00000
     66      -7.1396      2.00000
     67      -7.1311      2.00000
     68      -7.0511      2.00000
     69      -6.8070      2.00000
     70      -6.7698      2.00000
     71      -6.7405      2.00000
     72      -6.7287      2.00000
     73      -6.6541      2.00000
     74      -6.5496      2.00000
     75      -6.4862      2.00000
     76      -6.3974      2.00000
     77      -6.2652      2.00000
     78      -6.2067      2.00000
     79      -6.1105      2.00000
     80      -6.0825      2.00000
     81      -6.0533      2.00000
     82      -5.9077      2.00000
     83      -5.7573      2.00000
     84      -5.7155      2.00000
     85      -5.6811      2.00000
     86      -5.5977      2.00000
     87      -5.5752      2.00000
     88      -5.5554      2.00000
     89      -5.4947      2.00000
     90      -5.4476      2.00000
     91      -5.4172      2.00000
     92      -5.4016      2.00000
     93      -5.3018      2.00000
     94      -5.2343      2.00000
     95      -5.1430      2.00000
     96      -5.0661      2.00000
     97      -4.9863      2.00000
     98      -4.9589      2.00000
     99      -4.8244      2.00000
    100      -4.7693      2.00000
    101      -4.7543      2.00000
    102      -4.6327      2.00000
    103      -4.5848      2.00000
    104      -4.5687      2.00000
    105      -4.5178      2.00000
    106      -4.4815      2.00000
    107      -4.4388      2.00000
    108      -4.4186      2.00000
    109      -4.2600      2.00000
    110      -4.2426      2.00000
    111      -4.2031      2.00000
    112      -4.1351      2.00000
    113      -4.0990      2.00000
    114      -3.8956      2.00000
    115      -3.7718      2.00000
    116      -3.7667      2.00000
    117      -3.7461      2.00000
    118      -3.3494      2.00000
    119      -2.9813      2.00000
    120      -2.8436      2.00000
    121      -2.8102      2.00000
    122      -2.7215      2.00000
    123      -2.6717      2.00000
    124      -2.6620      2.00000
    125      -2.5893      2.00000
    126      -2.5051      2.00000
    127      -2.4767      2.00000
    128      -2.4442      2.00000
    129      -2.3613      2.00000
    130      -2.3130      2.00000
    131      -2.2921      2.00000
    132      -2.2887      2.00000
    133      -2.2015      2.00000
    134      -2.1676      2.00000
    135      -2.1071      2.00000
    136      -2.0871      2.00000
    137      -2.0756      2.00000
    138      -2.0554      2.00000
    139      -1.8703      2.00000
    140      -1.8643      2.00000
    141      -1.8260      2.00000
    142      -1.6530      2.00000
    143      -1.6412      2.00000
    144      -1.6299      2.00000
    145      -1.3522      2.00000
    146      -1.3060      2.00000
    147      -1.3057      2.00000
    148      -1.2430      2.00000
    149      -1.2417      2.00000
    150      -1.2155      2.00000
    151      -1.1654      2.00000
    152      -1.0588      2.00000
    153      -1.0289      2.00001
    154      -0.8154      2.06821
    155      -0.7464      1.87046
    156      -0.6970      1.23681
    157       3.5925      0.00000
    158       3.6315      0.00000
    159       3.6918      0.00000
    160       3.7634      0.00000
    161       3.7832      0.00000
    162       3.8891      0.00000
    163       4.0246      0.00000
    164       4.0734      0.00000
    165       4.1131      0.00000
    166       4.1262      0.00000
    167       4.2124      0.00000
    168       4.3923      0.00000
    169       4.6196      0.00000
    170       5.1043      0.00000
    171       5.7009      0.00000
    172       5.8608      0.00000
    173       6.0739      0.00000
    174       6.1395      0.00000
    175       6.3190      0.00000
    176       6.3982      0.00000
    177       6.5809      0.00000
    178       6.5976      0.00000
    179       6.7144      0.00000
    180       6.7672      0.00000
    181       6.8676      0.00000
    182       7.1125      0.00000
    183       7.1329      0.00000
    184       7.4108      0.00000
    185       7.4689      0.00000
    186       7.6098      0.00000
    187       7.7305      0.00000
    188       7.7436      0.00000
    189       7.8669      0.00000
    190       7.9208      0.00000
    191       8.0117      0.00000
    192       8.2314      0.00000
    193       8.2336      0.00000
    194       8.2640      0.00000
    195       8.3188      0.00000
    196       8.4370      0.00000
    197       8.5577      0.00000
    198       8.7073      0.00000
    199       8.7353      0.00000
    200       8.7644      0.00000
    201       8.9238      0.00000
    202       9.0857      0.00000
    203       9.2592      0.00000
    204       9.2759      0.00000
    205       9.2820      0.00000
    206       9.3789      0.00000
    207       9.4432      0.00000
    208       9.5964      0.00000
    209       9.7446      0.00000
    210       9.7475      0.00000
    211       9.7600      0.00000
    212       9.9052      0.00000
    213       9.9970      0.00000
    214      10.1744      0.00000
    215      10.1800      0.00000
    216      10.1956      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0432      2.00000
      2     -22.0048      2.00000
      3     -21.9829      2.00000
      4     -21.9605      2.00000
      5     -21.8555      2.00000
      6     -21.8530      2.00000
      7     -21.8358      2.00000
      8     -21.8291      2.00000
      9     -21.8065      2.00000
     10     -21.7986      2.00000
     11     -21.7804      2.00000
     12     -21.7709      2.00000
     13     -20.0498      2.00000
     14     -20.0367      2.00000
     15     -20.0336      2.00000
     16     -20.0322      2.00000
     17     -19.8038      2.00000
     18     -19.7602      2.00000
     19     -19.7129      2.00000
     20     -19.6909      2.00000
     21     -19.5777      2.00000
     22     -19.5599      2.00000
     23     -19.5499      2.00000
     24     -19.5418      2.00000
     25     -19.5147      2.00000
     26     -19.4876      2.00000
     27     -19.4724      2.00000
     28     -19.4707      2.00000
     29     -14.4842      2.00000
     30     -14.4667      2.00000
     31     -14.4645      2.00000
     32     -14.4628      2.00000
     33      -9.9211      2.00000
     34      -9.8913      2.00000
     35      -9.8385      2.00000
     36      -9.8099      2.00000
     37      -9.7187      2.00000
     38      -9.6565      2.00000
     39      -9.6425      2.00000
     40      -9.6178      2.00000
     41      -9.2389      2.00000
     42      -9.1809      2.00000
     43      -9.0568      2.00000
     44      -9.0244      2.00000
     45      -8.6128      2.00000
     46      -8.6039      2.00000
     47      -8.5895      2.00000
     48      -8.5788      2.00000
     49      -8.4775      2.00000
     50      -8.4188      2.00000
     51      -8.3035      2.00000
     52      -8.2616      2.00000
     53      -8.2450      2.00000
     54      -8.1938      2.00000
     55      -8.1129      2.00000
     56      -7.9643      2.00000
     57      -7.5914      2.00000
     58      -7.5277      2.00000
     59      -7.4518      2.00000
     60      -7.4185      2.00000
     61      -7.4180      2.00000
     62      -7.3907      2.00000
     63      -7.3867      2.00000
     64      -7.3545      2.00000
     65      -7.1491      2.00000
     66      -7.1314      2.00000
     67      -7.0825      2.00000
     68      -7.0608      2.00000
     69      -6.7841      2.00000
     70      -6.7311      2.00000
     71      -6.6836      2.00000
     72      -6.6370      2.00000
     73      -6.5891      2.00000
     74      -6.5635      2.00000
     75      -6.4218      2.00000
     76      -6.3955      2.00000
     77      -6.3050      2.00000
     78      -6.2463      2.00000
     79      -6.2125      2.00000
     80      -6.1384      2.00000
     81      -5.9826      2.00000
     82      -5.8488      2.00000
     83      -5.8424      2.00000
     84      -5.7269      2.00000
     85      -5.6899      2.00000
     86      -5.6159      2.00000
     87      -5.5825      2.00000
     88      -5.5567      2.00000
     89      -5.5077      2.00000
     90      -5.4904      2.00000
     91      -5.4282      2.00000
     92      -5.4168      2.00000
     93      -5.1949      2.00000
     94      -5.1615      2.00000
     95      -5.1483      2.00000
     96      -5.0747      2.00000
     97      -4.8645      2.00000
     98      -4.8107      2.00000
     99      -4.7855      2.00000
    100      -4.6895      2.00000
    101      -4.6790      2.00000
    102      -4.6259      2.00000
    103      -4.6237      2.00000
    104      -4.5681      2.00000
    105      -4.5645      2.00000
    106      -4.5110      2.00000
    107      -4.4945      2.00000
    108      -4.4370      2.00000
    109      -4.2501      2.00000
    110      -4.2284      2.00000
    111      -4.1589      2.00000
    112      -4.1433      2.00000
    113      -4.1033      2.00000
    114      -4.0443      2.00000
    115      -4.0233      2.00000
    116      -3.9779      2.00000
    117      -3.6300      2.00000
    118      -3.2880      2.00000
    119      -3.2709      2.00000
    120      -3.1065      2.00000
    121      -2.6442      2.00000
    122      -2.6418      2.00000
    123      -2.5920      2.00000
    124      -2.5395      2.00000
    125      -2.4778      2.00000
    126      -2.4317      2.00000
    127      -2.3999      2.00000
    128      -2.3958      2.00000
    129      -2.3093      2.00000
    130      -2.2699      2.00000
    131      -2.2405      2.00000
    132      -2.2000      2.00000
    133      -2.1932      2.00000
    134      -2.1637      2.00000
    135      -2.1434      2.00000
    136      -2.1194      2.00000
    137      -2.0763      2.00000
    138      -2.0131      2.00000
    139      -1.9751      2.00000
    140      -1.8600      2.00000
    141      -1.8546      2.00000
    142      -1.7257      2.00000
    143      -1.6649      2.00000
    144      -1.6589      2.00000
    145      -1.3645      2.00000
    146      -1.2943      2.00000
    147      -1.2864      2.00000
    148      -1.2708      2.00000
    149      -1.1881      2.00000
    150      -1.1811      2.00000
    151      -1.0933      2.00000
    152      -1.0393      2.00001
    153      -0.9932      2.00010
    154      -0.9055      2.00720
    155      -0.8505      2.03919
    156      -0.8221      2.06407
    157       3.6027      0.00000
    158       3.6736      0.00000
    159       3.7484      0.00000
    160       3.8155      0.00000
    161       3.8486      0.00000
    162       3.8717      0.00000
    163       3.9512      0.00000
    164       3.9863      0.00000
    165       4.0921      0.00000
    166       4.1533      0.00000
    167       4.2199      0.00000
    168       4.3340      0.00000
    169       4.8236      0.00000
    170       5.2868      0.00000
    171       5.2947      0.00000
    172       5.6495      0.00000
    173       6.0301      0.00000
    174       6.0914      0.00000
    175       6.2613      0.00000
    176       6.3014      0.00000
    177       6.5868      0.00000
    178       6.6047      0.00000
    179       6.7463      0.00000
    180       6.8543      0.00000
    181       6.9330      0.00000
    182       7.0515      0.00000
    183       7.1391      0.00000
    184       7.2973      0.00000
    185       7.4425      0.00000
    186       7.5842      0.00000
    187       7.6260      0.00000
    188       7.8738      0.00000
    189       7.9649      0.00000
    190       7.9951      0.00000
    191       8.1628      0.00000
    192       8.1980      0.00000
    193       8.3448      0.00000
    194       8.4218      0.00000
    195       8.4648      0.00000
    196       8.5289      0.00000
    197       8.6279      0.00000
    198       8.7008      0.00000
    199       8.7920      0.00000
    200       8.9020      0.00000
    201       9.0011      0.00000
    202       9.1251      0.00000
    203       9.1617      0.00000
    204       9.2232      0.00000
    205       9.2466      0.00000
    206       9.2976      0.00000
    207       9.3235      0.00000
    208       9.5386      0.00000
    209       9.6532      0.00000
    210       9.7185      0.00000
    211       9.9635      0.00000
    212      10.0226      0.00000
    213      10.0675      0.00000
    214      10.0989      0.00000
    215      10.1453      0.00000
    216      10.1609      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0119      2.00000
      3     -21.9328      2.00000
      4     -21.9314      2.00000
      5     -21.8994      2.00000
      6     -21.8928      2.00000
      7     -21.8295      2.00000
      8     -21.8237      2.00000
      9     -21.8066      2.00000
     10     -21.7980      2.00000
     11     -21.7872      2.00000
     12     -21.7733      2.00000
     13     -20.0482      2.00000
     14     -20.0352      2.00000
     15     -20.0321      2.00000
     16     -20.0317      2.00000
     17     -19.8131      2.00000
     18     -19.7783      2.00000
     19     -19.6550      2.00000
     20     -19.6464      2.00000
     21     -19.6371      2.00000
     22     -19.6319      2.00000
     23     -19.5343      2.00000
     24     -19.5310      2.00000
     25     -19.4981      2.00000
     26     -19.4771      2.00000
     27     -19.4720      2.00000
     28     -19.4698      2.00000
     29     -14.4841      2.00000
     30     -14.4667      2.00000
     31     -14.4644      2.00000
     32     -14.4627      2.00000
     33      -9.8455      2.00000
     34      -9.7948      2.00000
     35      -9.7738      2.00000
     36      -9.7063      2.00000
     37      -9.6735      2.00000
     38      -9.6379      2.00000
     39      -9.5736      2.00000
     40      -9.5263      2.00000
     41      -9.4218      2.00000
     42      -9.2921      2.00000
     43      -9.2440      2.00000
     44      -9.2034      2.00000
     45      -8.7080      2.00000
     46      -8.6975      2.00000
     47      -8.5793      2.00000
     48      -8.5753      2.00000
     49      -8.4460      2.00000
     50      -8.4307      2.00000
     51      -8.2705      2.00000
     52      -8.2588      2.00000
     53      -8.2130      2.00000
     54      -8.1861      2.00000
     55      -8.0553      2.00000
     56      -7.9377      2.00000
     57      -7.5537      2.00000
     58      -7.5179      2.00000
     59      -7.4890      2.00000
     60      -7.4622      2.00000
     61      -7.4229      2.00000
     62      -7.3794      2.00000
     63      -7.3589      2.00000
     64      -7.3426      2.00000
     65      -7.1075      2.00000
     66      -7.1009      2.00000
     67      -7.0776      2.00000
     68      -7.0392      2.00000
     69      -6.7315      2.00000
     70      -6.6748      2.00000
     71      -6.6707      2.00000
     72      -6.6220      2.00000
     73      -6.5960      2.00000
     74      -6.5841      2.00000
     75      -6.4895      2.00000
     76      -6.4874      2.00000
     77      -6.3043      2.00000
     78      -6.3004      2.00000
     79      -6.2247      2.00000
     80      -6.2178      2.00000
     81      -6.0018      2.00000
     82      -5.9202      2.00000
     83      -5.7775      2.00000
     84      -5.7512      2.00000
     85      -5.6538      2.00000
     86      -5.5921      2.00000
     87      -5.5794      2.00000
     88      -5.5469      2.00000
     89      -5.5104      2.00000
     90      -5.4607      2.00000
     91      -5.4106      2.00000
     92      -5.3722      2.00000
     93      -5.2129      2.00000
     94      -5.1970      2.00000
     95      -5.0996      2.00000
     96      -5.0976      2.00000
     97      -4.8517      2.00000
     98      -4.8302      2.00000
     99      -4.7705      2.00000
    100      -4.7228      2.00000
    101      -4.6756      2.00000
    102      -4.6623      2.00000
    103      -4.6119      2.00000
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    105      -4.5475      2.00000
    106      -4.5119      2.00000
    107      -4.4848      2.00000
    108      -4.4487      2.00000
    109      -4.2612      2.00000
    110      -4.2403      2.00000
    111      -4.2057      2.00000
    112      -4.2023      2.00000
    113      -4.1591      2.00000
    114      -4.0600      2.00000
    115      -4.0579      2.00000
    116      -4.0017      2.00000
    117      -3.4905      2.00000
    118      -3.2123      2.00000
    119      -3.0636      2.00000
    120      -2.9916      2.00000
    121      -2.6184      2.00000
    122      -2.6124      2.00000
    123      -2.5430      2.00000
    124      -2.5338      2.00000
    125      -2.4460      2.00000
    126      -2.4226      2.00000
    127      -2.4090      2.00000
    128      -2.3024      2.00000
    129      -2.3019      2.00000
    130      -2.2634      2.00000
    131      -2.2487      2.00000
    132      -2.1932      2.00000
    133      -2.1829      2.00000
    134      -2.1639      2.00000
    135      -2.1162      2.00000
    136      -2.1045      2.00000
    137      -2.0170      2.00000
    138      -2.0165      2.00000
    139      -1.9459      2.00000
    140      -1.9209      2.00000
    141      -1.8353      2.00000
    142      -1.8174      2.00000
    143      -1.7745      2.00000
    144      -1.7217      2.00000
    145      -1.4768      2.00000
    146      -1.4474      2.00000
    147      -1.2747      2.00000
    148      -1.2677      2.00000
    149      -1.1782      2.00000
    150      -1.1469      2.00000
    151      -1.0655      2.00000
    152      -1.0284      2.00001
    153      -1.0070      2.00005
    154      -0.8853      2.01474
    155      -0.8643      2.02774
    156      -0.8230      2.06342
    157       3.5484      0.00000
    158       3.5730      0.00000
    159       3.7217      0.00000
    160       3.7611      0.00000
    161       3.8026      0.00000
    162       3.8604      0.00000
    163       3.9231      0.00000
    164       3.9592      0.00000
    165       4.1970      0.00000
    166       4.2075      0.00000
    167       4.2904      0.00000
    168       4.3678      0.00000
    169       4.9108      0.00000
    170       5.3495      0.00000
    171       5.5835      0.00000
    172       5.7680      0.00000
    173       6.0289      0.00000
    174       6.1441      0.00000
    175       6.1576      0.00000
    176       6.3166      0.00000
    177       6.3366      0.00000
    178       6.4109      0.00000
    179       6.5727      0.00000
    180       6.7101      0.00000
    181       6.9495      0.00000
    182       6.9755      0.00000
    183       7.1229      0.00000
    184       7.1963      0.00000
    185       7.6638      0.00000
    186       7.6818      0.00000
    187       7.8110      0.00000
    188       7.9213      0.00000
    189       7.9336      0.00000
    190       8.0561      0.00000
    191       8.0915      0.00000
    192       8.1276      0.00000
    193       8.2225      0.00000
    194       8.2390      0.00000
    195       8.3925      0.00000
    196       8.5064      0.00000
    197       8.5407      0.00000
    198       8.6673      0.00000
    199       8.8125      0.00000
    200       8.8978      0.00000
    201       8.9014      0.00000
    202       9.0832      0.00000
    203       9.1820      0.00000
    204       9.2048      0.00000
    205       9.2538      0.00000
    206       9.4718      0.00000
    207       9.5561      0.00000
    208       9.6829      0.00000
    209       9.7504      0.00000
    210       9.8050      0.00000
    211       9.8854      0.00000
    212       9.9244      0.00000
    213       9.9920      0.00000
    214      10.0900      0.00000
    215      10.1273      0.00000
    216      10.2168      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9941      2.00000
      3     -21.9658      2.00000
      4     -21.9527      2.00000
      5     -21.8777      2.00000
      6     -21.8746      2.00000
      7     -21.8426      2.00000
      8     -21.8346      2.00000
      9     -21.8118      2.00000
     10     -21.8002      2.00000
     11     -21.7841      2.00000
     12     -21.7753      2.00000
     13     -20.0480      2.00000
     14     -20.0343      2.00000
     15     -20.0327      2.00000
     16     -20.0316      2.00000
     17     -19.7782      2.00000
     18     -19.7496      2.00000
     19     -19.6996      2.00000
     20     -19.6829      2.00000
     21     -19.6021      2.00000
     22     -19.6004      2.00000
     23     -19.5471      2.00000
     24     -19.5446      2.00000
     25     -19.5058      2.00000
     26     -19.4992      2.00000
     27     -19.4672      2.00000
     28     -19.4638      2.00000
     29     -14.4838      2.00000
     30     -14.4656      2.00000
     31     -14.4644      2.00000
     32     -14.4635      2.00000
     33      -9.8358      2.00000
     34      -9.8056      2.00000
     35      -9.7557      2.00000
     36      -9.7155      2.00000
     37      -9.6376      2.00000
     38      -9.6263      2.00000
     39      -9.5853      2.00000
     40      -9.5587      2.00000
     41      -9.3841      2.00000
     42      -9.2984      2.00000
     43      -9.2657      2.00000
     44      -9.2198      2.00000
     45      -8.7177      2.00000
     46      -8.7080      2.00000
     47      -8.5848      2.00000
     48      -8.5780      2.00000
     49      -8.4127      2.00000
     50      -8.3607      2.00000
     51      -8.3042      2.00000
     52      -8.2821      2.00000
     53      -8.2128      2.00000
     54      -8.1345      2.00000
     55      -8.1156      2.00000
     56      -7.9874      2.00000
     57      -7.5381      2.00000
     58      -7.5191      2.00000
     59      -7.4930      2.00000
     60      -7.4694      2.00000
     61      -7.3988      2.00000
     62      -7.3758      2.00000
     63      -7.3633      2.00000
     64      -7.3451      2.00000
     65      -7.1029      2.00000
     66      -7.0969      2.00000
     67      -7.0764      2.00000
     68      -7.0493      2.00000
     69      -6.7526      2.00000
     70      -6.6899      2.00000
     71      -6.6773      2.00000
     72      -6.6450      2.00000
     73      -6.5744      2.00000
     74      -6.5550      2.00000
     75      -6.4761      2.00000
     76      -6.4297      2.00000
     77      -6.3211      2.00000
     78      -6.3087      2.00000
     79      -6.2449      2.00000
     80      -6.2016      2.00000
     81      -5.9883      2.00000
     82      -5.9262      2.00000
     83      -5.8110      2.00000
     84      -5.7785      2.00000
     85      -5.6407      2.00000
     86      -5.6084      2.00000
     87      -5.5734      2.00000
     88      -5.5393      2.00000
     89      -5.5033      2.00000
     90      -5.4843      2.00000
     91      -5.4163      2.00000
     92      -5.3646      2.00000
     93      -5.2237      2.00000
     94      -5.1652      2.00000
     95      -5.1192      2.00000
     96      -5.1047      2.00000
     97      -4.8877      2.00000
     98      -4.8293      2.00000
     99      -4.7755      2.00000
    100      -4.7379      2.00000
    101      -4.6961      2.00000
    102      -4.6688      2.00000
    103      -4.6248      2.00000
    104      -4.6124      2.00000
    105      -4.5829      2.00000
    106      -4.5133      2.00000
    107      -4.4623      2.00000
    108      -4.4257      2.00000
    109      -4.2654      2.00000
    110      -4.2476      2.00000
    111      -4.2404      2.00000
    112      -4.2160      2.00000
    113      -4.1148      2.00000
    114      -4.0406      2.00000
    115      -4.0108      2.00000
    116      -3.8814      2.00000
    117      -3.3340      2.00000
    118      -3.1302      2.00000
    119      -2.9350      2.00000
    120      -2.8806      2.00000
    121      -2.8040      2.00000
    122      -2.7638      2.00000
    123      -2.6221      2.00000
    124      -2.5357      2.00000
    125      -2.4782      2.00000
    126      -2.4228      2.00000
    127      -2.3658      2.00000
    128      -2.3329      2.00000
    129      -2.2971      2.00000
    130      -2.2730      2.00000
    131      -2.2424      2.00000
    132      -2.2117      2.00000
    133      -2.1738      2.00000
    134      -2.1126      2.00000
    135      -2.0776      2.00000
    136      -2.0484      2.00000
    137      -2.0130      2.00000
    138      -1.9905      2.00000
    139      -1.9609      2.00000
    140      -1.9270      2.00000
    141      -1.8612      2.00000
    142      -1.8002      2.00000
    143      -1.7547      2.00000
    144      -1.7387      2.00000
    145      -1.4825      2.00000
    146      -1.4484      2.00000
    147      -1.3474      2.00000
    148      -1.2891      2.00000
    149      -1.2339      2.00000
    150      -1.1686      2.00000
    151      -1.1341      2.00000
    152      -1.1051      2.00000
    153      -0.9588      2.00067
    154      -0.8919      2.01182
    155      -0.8306      2.05725
    156      -0.7744      2.02786
    157       3.5958      0.00000
    158       3.6410      0.00000
    159       3.7015      0.00000
    160       3.7625      0.00000
    161       3.8262      0.00000
    162       3.8757      0.00000
    163       3.9051      0.00000
    164       3.9481      0.00000
    165       4.1307      0.00000
    166       4.2155      0.00000
    167       4.2631      0.00000
    168       4.3312      0.00000
    169       5.0680      0.00000
    170       5.4357      0.00000
    171       5.5029      0.00000
    172       5.7122      0.00000
    173       5.8474      0.00000
    174       5.9909      0.00000
    175       6.0465      0.00000
    176       6.1663      0.00000
    177       6.3453      0.00000
    178       6.3964      0.00000
    179       6.4617      0.00000
    180       6.6033      0.00000
    181       7.0565      0.00000
    182       7.1068      0.00000
    183       7.2676      0.00000
    184       7.3400      0.00000
    185       7.6655      0.00000
    186       7.7639      0.00000
    187       7.8526      0.00000
    188       7.9514      0.00000
    189       8.0369      0.00000
    190       8.0689      0.00000
    191       8.1414      0.00000
    192       8.2212      0.00000
    193       8.3409      0.00000
    194       8.3691      0.00000
    195       8.4279      0.00000
    196       8.4792      0.00000
    197       8.6128      0.00000
    198       8.6650      0.00000
    199       8.8262      0.00000
    200       8.9429      0.00000
    201       9.0511      0.00000
    202       9.1139      0.00000
    203       9.1679      0.00000
    204       9.2755      0.00000
    205       9.3060      0.00000
    206       9.4118      0.00000
    207       9.5101      0.00000
    208       9.5721      0.00000
    209       9.6622      0.00000
    210       9.7479      0.00000
    211       9.8157      0.00000
    212       9.9021      0.00000
    213       9.9862      0.00000
    214      10.0357      0.00000
    215      10.1093      0.00000
    216      10.1520      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0432      2.00000
      2     -22.0048      2.00000
      3     -21.9829      2.00000
      4     -21.9605      2.00000
      5     -21.8558      2.00000
      6     -21.8526      2.00000
      7     -21.8357      2.00000
      8     -21.8293      2.00000
      9     -21.8066      2.00000
     10     -21.7985      2.00000
     11     -21.7805      2.00000
     12     -21.7709      2.00000
     13     -20.0497      2.00000
     14     -20.0370      2.00000
     15     -20.0336      2.00000
     16     -20.0321      2.00000
     17     -19.8037      2.00000
     18     -19.7602      2.00000
     19     -19.7129      2.00000
     20     -19.6909      2.00000
     21     -19.5777      2.00000
     22     -19.5599      2.00000
     23     -19.5499      2.00000
     24     -19.5417      2.00000
     25     -19.5146      2.00000
     26     -19.4876      2.00000
     27     -19.4724      2.00000
     28     -19.4707      2.00000
     29     -14.4842      2.00000
     30     -14.4667      2.00000
     31     -14.4645      2.00000
     32     -14.4628      2.00000
     33      -9.9211      2.00000
     34      -9.8913      2.00000
     35      -9.8384      2.00000
     36      -9.8099      2.00000
     37      -9.7187      2.00000
     38      -9.6565      2.00000
     39      -9.6422      2.00000
     40      -9.6179      2.00000
     41      -9.2390      2.00000
     42      -9.1809      2.00000
     43      -9.0567      2.00000
     44      -9.0243      2.00000
     45      -8.6133      2.00000
     46      -8.6036      2.00000
     47      -8.5890      2.00000
     48      -8.5790      2.00000
     49      -8.4784      2.00000
     50      -8.4173      2.00000
     51      -8.3023      2.00000
     52      -8.2647      2.00000
     53      -8.2465      2.00000
     54      -8.1920      2.00000
     55      -8.1114      2.00000
     56      -7.9651      2.00000
     57      -7.5914      2.00000
     58      -7.5276      2.00000
     59      -7.4518      2.00000
     60      -7.4189      2.00000
     61      -7.4179      2.00000
     62      -7.3911      2.00000
     63      -7.3863      2.00000
     64      -7.3545      2.00000
     65      -7.1464      2.00000
     66      -7.1334      2.00000
     67      -7.0848      2.00000
     68      -7.0593      2.00000
     69      -6.7848      2.00000
     70      -6.7300      2.00000
     71      -6.6852      2.00000
     72      -6.6365      2.00000
     73      -6.5890      2.00000
     74      -6.5627      2.00000
     75      -6.4221      2.00000
     76      -6.3949      2.00000
     77      -6.3059      2.00000
     78      -6.2461      2.00000
     79      -6.2124      2.00000
     80      -6.1383      2.00000
     81      -5.9828      2.00000
     82      -5.8486      2.00000
     83      -5.8425      2.00000
     84      -5.7270      2.00000
     85      -5.6902      2.00000
     86      -5.6155      2.00000
     87      -5.5823      2.00000
     88      -5.5566      2.00000
     89      -5.5074      2.00000
     90      -5.4910      2.00000
     91      -5.4285      2.00000
     92      -5.4166      2.00000
     93      -5.1951      2.00000
     94      -5.1612      2.00000
     95      -5.1484      2.00000
     96      -5.0749      2.00000
     97      -4.8646      2.00000
     98      -4.8107      2.00000
     99      -4.7853      2.00000
    100      -4.6895      2.00000
    101      -4.6789      2.00000
    102      -4.6259      2.00000
    103      -4.6237      2.00000
    104      -4.5681      2.00000
    105      -4.5646      2.00000
    106      -4.5110      2.00000
    107      -4.4945      2.00000
    108      -4.4370      2.00000
    109      -4.2502      2.00000
    110      -4.2283      2.00000
    111      -4.1591      2.00000
    112      -4.1431      2.00000
    113      -4.1032      2.00000
    114      -4.0444      2.00000
    115      -4.0233      2.00000
    116      -3.9778      2.00000
    117      -3.6298      2.00000
    118      -3.2882      2.00000
    119      -3.2711      2.00000
    120      -3.1064      2.00000
    121      -2.6444      2.00000
    122      -2.6416      2.00000
    123      -2.5917      2.00000
    124      -2.5394      2.00000
    125      -2.4780      2.00000
    126      -2.4317      2.00000
    127      -2.3998      2.00000
    128      -2.3957      2.00000
    129      -2.3096      2.00000
    130      -2.2698      2.00000
    131      -2.2405      2.00000
    132      -2.1994      2.00000
    133      -2.1934      2.00000
    134      -2.1635      2.00000
    135      -2.1443      2.00000
    136      -2.1191      2.00000
    137      -2.0765      2.00000
    138      -2.0128      2.00000
    139      -1.9752      2.00000
    140      -1.8602      2.00000
    141      -1.8543      2.00000
    142      -1.7255      2.00000
    143      -1.6652      2.00000
    144      -1.6588      2.00000
    145      -1.3647      2.00000
    146      -1.2946      2.00000
    147      -1.2863      2.00000
    148      -1.2705      2.00000
    149      -1.1882      2.00000
    150      -1.1806      2.00000
    151      -1.0929      2.00000
    152      -1.0397      2.00001
    153      -0.9938      2.00010
    154      -0.9053      2.00725
    155      -0.8502      2.03941
    156      -0.8222      2.06400
    157       3.6027      0.00000
    158       3.6737      0.00000
    159       3.7483      0.00000
    160       3.8155      0.00000
    161       3.8488      0.00000
    162       3.8716      0.00000
    163       3.9511      0.00000
    164       3.9864      0.00000
    165       4.0920      0.00000
    166       4.1534      0.00000
    167       4.2199      0.00000
    168       4.3340      0.00000
    169       4.8236      0.00000
    170       5.2869      0.00000
    171       5.2949      0.00000
    172       5.6491      0.00000
    173       6.0292      0.00000
    174       6.0917      0.00000
    175       6.2619      0.00000
    176       6.3022      0.00000
    177       6.5874      0.00000
    178       6.6038      0.00000
    179       6.7457      0.00000
    180       6.8544      0.00000
    181       6.9328      0.00000
    182       7.0517      0.00000
    183       7.1399      0.00000
    184       7.2968      0.00000
    185       7.4425      0.00000
    186       7.5841      0.00000
    187       7.6255      0.00000
    188       7.8736      0.00000
    189       7.9656      0.00000
    190       7.9945      0.00000
    191       8.1630      0.00000
    192       8.1980      0.00000
    193       8.3442      0.00000
    194       8.4235      0.00000
    195       8.4643      0.00000
    196       8.5286      0.00000
    197       8.6282      0.00000
    198       8.7022      0.00000
    199       8.7908      0.00000
    200       8.9024      0.00000
    201       9.0008      0.00000
    202       9.1238      0.00000
    203       9.1622      0.00000
    204       9.2233      0.00000
    205       9.2466      0.00000
    206       9.2979      0.00000
    207       9.3233      0.00000
    208       9.5381      0.00000
    209       9.6532      0.00000
    210       9.7181      0.00000
    211       9.9643      0.00000
    212      10.0251      0.00000
    213      10.0674      0.00000
    214      10.0999      0.00000
    215      10.1435      0.00000
    216      10.1590      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9662      2.00000
      4     -21.9526      2.00000
      5     -21.8769      2.00000
      6     -21.8757      2.00000
      7     -21.8415      2.00000
      8     -21.8351      2.00000
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     10     -21.8005      2.00000
     11     -21.7842      2.00000
     12     -21.7751      2.00000
     13     -20.0480      2.00000
     14     -20.0346      2.00000
     15     -20.0324      2.00000
     16     -20.0316      2.00000
     17     -19.7782      2.00000
     18     -19.7493      2.00000
     19     -19.7001      2.00000
     20     -19.6827      2.00000
     21     -19.6020      2.00000
     22     -19.6007      2.00000
     23     -19.5466      2.00000
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     26     -19.5002      2.00000
     27     -19.4684      2.00000
     28     -19.4626      2.00000
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     30     -14.4656      2.00000
     31     -14.4645      2.00000
     32     -14.4635      2.00000
     33      -9.8358      2.00000
     34      -9.8055      2.00000
     35      -9.7554      2.00000
     36      -9.7159      2.00000
     37      -9.6372      2.00000
     38      -9.6264      2.00000
     39      -9.5852      2.00000
     40      -9.5589      2.00000
     41      -9.3843      2.00000
     42      -9.2978      2.00000
     43      -9.2660      2.00000
     44      -9.2199      2.00000
     45      -8.7195      2.00000
     46      -8.7062      2.00000
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     48      -8.5761      2.00000
     49      -8.4128      2.00000
     50      -8.3623      2.00000
     51      -8.3037      2.00000
     52      -8.2810      2.00000
     53      -8.2118      2.00000
     54      -8.1350      2.00000
     55      -8.1171      2.00000
     56      -7.9868      2.00000
     57      -7.5385      2.00000
     58      -7.5191      2.00000
     59      -7.4927      2.00000
     60      -7.4693      2.00000
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     62      -7.3759      2.00000
     63      -7.3631      2.00000
     64      -7.3448      2.00000
     65      -7.0991      2.00000
     66      -7.0929      2.00000
     67      -7.0859      2.00000
     68      -7.0480      2.00000
     69      -6.7526      2.00000
     70      -6.6890      2.00000
     71      -6.6785      2.00000
     72      -6.6442      2.00000
     73      -6.5741      2.00000
     74      -6.5549      2.00000
     75      -6.4762      2.00000
     76      -6.4296      2.00000
     77      -6.3220      2.00000
     78      -6.3091      2.00000
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     81      -5.9883      2.00000
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    116      -3.8813      2.00000
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    119      -2.9349      2.00000
    120      -2.8806      2.00000
    121      -2.8038      2.00000
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    128      -2.3333      2.00000
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    130      -2.2726      2.00000
    131      -2.2431      2.00000
    132      -2.2115      2.00000
    133      -2.1736      2.00000
    134      -2.1126      2.00000
    135      -2.0777      2.00000
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    138      -1.9904      2.00000
    139      -1.9608      2.00000
    140      -1.9283      2.00000
    141      -1.8611      2.00000
    142      -1.7998      2.00000
    143      -1.7546      2.00000
    144      -1.7385      2.00000
    145      -1.4826      2.00000
    146      -1.4482      2.00000
    147      -1.3477      2.00000
    148      -1.2879      2.00000
    149      -1.2333      2.00000
    150      -1.1707      2.00000
    151      -1.1341      2.00000
    152      -1.1067      2.00000
    153      -0.9555      2.00079
    154      -0.8935      2.01118
    155      -0.8302      2.05761
    156      -0.7745      2.02840
    157       3.5955      0.00000
    158       3.6409      0.00000
    159       3.7024      0.00000
    160       3.7623      0.00000
    161       3.8259      0.00000
    162       3.8759      0.00000
    163       3.9050      0.00000
    164       3.9480      0.00000
    165       4.1309      0.00000
    166       4.2154      0.00000
    167       4.2629      0.00000
    168       4.3314      0.00000
    169       5.0682      0.00000
    170       5.4354      0.00000
    171       5.5035      0.00000
    172       5.7114      0.00000
    173       5.8473      0.00000
    174       5.9913      0.00000
    175       6.0468      0.00000
    176       6.1656      0.00000
    177       6.3452      0.00000
    178       6.3968      0.00000
    179       6.4611      0.00000
    180       6.6048      0.00000
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    182       7.1064      0.00000
    183       7.2677      0.00000
    184       7.3396      0.00000
    185       7.6656      0.00000
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    213       9.9866      0.00000
    214      10.0387      0.00000
    215      10.1097      0.00000
    216      10.1539      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0120      2.00000
      3     -21.9328      2.00000
      4     -21.9313      2.00000
      5     -21.8996      2.00000
      6     -21.8927      2.00000
      7     -21.8292      2.00000
      8     -21.8238      2.00000
      9     -21.8063      2.00000
     10     -21.7983      2.00000
     11     -21.7878      2.00000
     12     -21.7729      2.00000
     13     -20.0483      2.00000
     14     -20.0348      2.00000
     15     -20.0324      2.00000
     16     -20.0316      2.00000
     17     -19.8131      2.00000
     18     -19.7783      2.00000
     19     -19.6551      2.00000
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     21     -19.6371      2.00000
     22     -19.6319      2.00000
     23     -19.5344      2.00000
     24     -19.5309      2.00000
     25     -19.4982      2.00000
     26     -19.4770      2.00000
     27     -19.4720      2.00000
     28     -19.4697      2.00000
     29     -14.4841      2.00000
     30     -14.4667      2.00000
     31     -14.4644      2.00000
     32     -14.4628      2.00000
     33      -9.8452      2.00000
     34      -9.7950      2.00000
     35      -9.7741      2.00000
     36      -9.7060      2.00000
     37      -9.6736      2.00000
     38      -9.6377      2.00000
     39      -9.5735      2.00000
     40      -9.5264      2.00000
     41      -9.4219      2.00000
     42      -9.2919      2.00000
     43      -9.2440      2.00000
     44      -9.2035      2.00000
     45      -8.7078      2.00000
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     47      -8.5798      2.00000
     48      -8.5756      2.00000
     49      -8.4458      2.00000
     50      -8.4303      2.00000
     51      -8.2669      2.00000
     52      -8.2611      2.00000
     53      -8.2162      2.00000
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     55      -8.0540      2.00000
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     57      -7.5537      2.00000
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     59      -7.4888      2.00000
     60      -7.4623      2.00000
     61      -7.4228      2.00000
     62      -7.3794      2.00000
     63      -7.3595      2.00000
     64      -7.3422      2.00000
     65      -7.1100      2.00000
     66      -7.1000      2.00000
     67      -7.0735      2.00000
     68      -7.0418      2.00000
     69      -6.7316      2.00000
     70      -6.6750      2.00000
     71      -6.6703      2.00000
     72      -6.6222      2.00000
     73      -6.5955      2.00000
     74      -6.5846      2.00000
     75      -6.4892      2.00000
     76      -6.4869      2.00000
     77      -6.3051      2.00000
     78      -6.3002      2.00000
     79      -6.2248      2.00000
     80      -6.2176      2.00000
     81      -6.0017      2.00000
     82      -5.9203      2.00000
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     84      -5.7509      2.00000
     85      -5.6540      2.00000
     86      -5.5924      2.00000
     87      -5.5795      2.00000
     88      -5.5468      2.00000
     89      -5.5105      2.00000
     90      -5.4594      2.00000
     91      -5.4114      2.00000
     92      -5.3723      2.00000
     93      -5.2128      2.00000
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     95      -5.0999      2.00000
     96      -5.0974      2.00000
     97      -4.8516      2.00000
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     99      -4.7706      2.00000
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    153      -1.0077      2.00004
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    157       3.5485      0.00000
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    190       8.0560      0.00000
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    211       9.8861      0.00000
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    213       9.9907      0.00000
    214      10.0936      0.00000
    215      10.1257      0.00000
    216      10.2169      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9662      2.00000
      4     -21.9526      2.00000
      5     -21.8779      2.00000
      6     -21.8747      2.00000
      7     -21.8423      2.00000
      8     -21.8342      2.00000
      9     -21.8113      2.00000
     10     -21.8011      2.00000
     11     -21.7848      2.00000
     12     -21.7746      2.00000
     13     -20.0481      2.00000
     14     -20.0341      2.00000
     15     -20.0326      2.00000
     16     -20.0318      2.00000
     17     -19.7782      2.00000
     18     -19.7493      2.00000
     19     -19.7001      2.00000
     20     -19.6827      2.00000
     21     -19.6021      2.00000
     22     -19.6006      2.00000
     23     -19.5468      2.00000
     24     -19.5446      2.00000
     25     -19.5049      2.00000
     26     -19.5003      2.00000
     27     -19.4684      2.00000
     28     -19.4626      2.00000
     29     -14.4838      2.00000
     30     -14.4656      2.00000
     31     -14.4644      2.00000
     32     -14.4635      2.00000
     33      -9.8354      2.00000
     34      -9.8059      2.00000
     35      -9.7560      2.00000
     36      -9.7154      2.00000
     37      -9.6376      2.00000
     38      -9.6262      2.00000
     39      -9.5849      2.00000
     40      -9.5589      2.00000
     41      -9.3845      2.00000
     42      -9.2977      2.00000
     43      -9.2659      2.00000
     44      -9.2200      2.00000
     45      -8.7192      2.00000
     46      -8.7062      2.00000
     47      -8.5870      2.00000
     48      -8.5761      2.00000
     49      -8.4117      2.00000
     50      -8.3642      2.00000
     51      -8.3049      2.00000
     52      -8.2779      2.00000
     53      -8.2110      2.00000
     54      -8.1401      2.00000
     55      -8.1136      2.00000
     56      -7.9869      2.00000
     57      -7.5383      2.00000
     58      -7.5192      2.00000
     59      -7.4926      2.00000
     60      -7.4694      2.00000
     61      -7.3986      2.00000
     62      -7.3761      2.00000
     63      -7.3633      2.00000
     64      -7.3446      2.00000
     65      -7.1079      2.00000
     66      -7.0909      2.00000
     67      -7.0761      2.00000
     68      -7.0515      2.00000
     69      -6.7522      2.00000
     70      -6.6895      2.00000
     71      -6.6772      2.00000
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     78      -6.3087      2.00000
     79      -6.2451      2.00000
     80      -6.2011      2.00000
     81      -5.9882      2.00000
     82      -5.9264      2.00000
     83      -5.8110      2.00000
     84      -5.7784      2.00000
     85      -5.6411      2.00000
     86      -5.6085      2.00000
     87      -5.5735      2.00000
     88      -5.5394      2.00000
     89      -5.5028      2.00000
     90      -5.4838      2.00000
     91      -5.4164      2.00000
     92      -5.3650      2.00000
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     95      -5.1190      2.00000
     96      -5.1049      2.00000
     97      -4.8879      2.00000
     98      -4.8293      2.00000
     99      -4.7760      2.00000
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    157       3.5956      0.00000
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    159       3.7023      0.00000
    160       3.7621      0.00000
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    162       3.8759      0.00000
    163       3.9052      0.00000
    164       3.9481      0.00000
    165       4.1311      0.00000
    166       4.2152      0.00000
    167       4.2624      0.00000
    168       4.3317      0.00000
    169       5.0682      0.00000
    170       5.4353      0.00000
    171       5.5032      0.00000
    172       5.7119      0.00000
    173       5.8473      0.00000
    174       5.9903      0.00000
    175       6.0469      0.00000
    176       6.1664      0.00000
    177       6.3461      0.00000
    178       6.3968      0.00000
    179       6.4612      0.00000
    180       6.6032      0.00000
    181       7.0561      0.00000
    182       7.1068      0.00000
    183       7.2677      0.00000
    184       7.3405      0.00000
    185       7.6651      0.00000
    186       7.7634      0.00000
    187       7.8536      0.00000
    188       7.9513      0.00000
    189       8.0367      0.00000
    190       8.0693      0.00000
    191       8.1402      0.00000
    192       8.2216      0.00000
    193       8.3403      0.00000
    194       8.3686      0.00000
    195       8.4284      0.00000
    196       8.4789      0.00000
    197       8.6129      0.00000
    198       8.6647      0.00000
    199       8.8277      0.00000
    200       8.9426      0.00000
    201       9.0518      0.00000
    202       9.1141      0.00000
    203       9.1676      0.00000
    204       9.2746      0.00000
    205       9.3035      0.00000
    206       9.4144      0.00000
    207       9.5108      0.00000
    208       9.5722      0.00000
    209       9.6622      0.00000
    210       9.7457      0.00000
    211       9.8174      0.00000
    212       9.9041      0.00000
    213       9.9863      0.00000
    214      10.0338      0.00000
    215      10.1099      0.00000
    216      10.1516      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9941      2.00000
      3     -21.9658      2.00000
      4     -21.9528      2.00000
      5     -21.8770      2.00000
      6     -21.8755      2.00000
      7     -21.8419      2.00000
      8     -21.8349      2.00000
      9     -21.8116      2.00000
     10     -21.8005      2.00000
     11     -21.7844      2.00000
     12     -21.7750      2.00000
     13     -20.0480      2.00000
     14     -20.0342      2.00000
     15     -20.0327      2.00000
     16     -20.0317      2.00000
     17     -19.7782      2.00000
     18     -19.7496      2.00000
     19     -19.6996      2.00000
     20     -19.6829      2.00000
     21     -19.6020      2.00000
     22     -19.6005      2.00000
     23     -19.5469      2.00000
     24     -19.5448      2.00000
     25     -19.5059      2.00000
     26     -19.4992      2.00000
     27     -19.4672      2.00000
     28     -19.4638      2.00000
     29     -14.4838      2.00000
     30     -14.4656      2.00000
     31     -14.4644      2.00000
     32     -14.4635      2.00000
     33      -9.8354      2.00000
     34      -9.8059      2.00000
     35      -9.7561      2.00000
     36      -9.7153      2.00000
     37      -9.6375      2.00000
     38      -9.6261      2.00000
     39      -9.5852      2.00000
     40      -9.5588      2.00000
     41      -9.3845      2.00000
     42      -9.2984      2.00000
     43      -9.2651      2.00000
     44      -9.2201      2.00000
     45      -8.7177      2.00000
     46      -8.7079      2.00000
     47      -8.5844      2.00000
     48      -8.5787      2.00000
     49      -8.4133      2.00000
     50      -8.3597      2.00000
     51      -8.3071      2.00000
     52      -8.2780      2.00000
     53      -8.2158      2.00000
     54      -8.1345      2.00000
     55      -8.1133      2.00000
     56      -7.9882      2.00000
     57      -7.5384      2.00000
     58      -7.5192      2.00000
     59      -7.4924      2.00000
     60      -7.4698      2.00000
     61      -7.3985      2.00000
     62      -7.3758      2.00000
     63      -7.3638      2.00000
     64      -7.3450      2.00000
     65      -7.1037      2.00000
     66      -7.0929      2.00000
     67      -7.0760      2.00000
     68      -7.0533      2.00000
     69      -6.7526      2.00000
     70      -6.6884      2.00000
     71      -6.6777      2.00000
     72      -6.6448      2.00000
     73      -6.5743      2.00000
     74      -6.5556      2.00000
     75      -6.4765      2.00000
     76      -6.4297      2.00000
     77      -6.3219      2.00000
     78      -6.3078      2.00000
     79      -6.2447      2.00000
     80      -6.2017      2.00000
     81      -5.9882      2.00000
     82      -5.9264      2.00000
     83      -5.8107      2.00000
     84      -5.7785      2.00000
     85      -5.6414      2.00000
     86      -5.6082      2.00000
     87      -5.5737      2.00000
     88      -5.5393      2.00000
     89      -5.5026      2.00000
     90      -5.4840      2.00000
     91      -5.4164      2.00000
     92      -5.3649      2.00000
     93      -5.2241      2.00000
     94      -5.1646      2.00000
     95      -5.1190      2.00000
     96      -5.1050      2.00000
     97      -4.8877      2.00000
     98      -4.8293      2.00000
     99      -4.7758      2.00000
    100      -4.7380      2.00000
    101      -4.6961      2.00000
    102      -4.6688      2.00000
    103      -4.6248      2.00000
    104      -4.6123      2.00000
    105      -4.5829      2.00000
    106      -4.5133      2.00000
    107      -4.4622      2.00000
    108      -4.4257      2.00000
    109      -4.2655      2.00000
    110      -4.2478      2.00000
    111      -4.2403      2.00000
    112      -4.2157      2.00000
    113      -4.1148      2.00000
    114      -4.0405      2.00000
    115      -4.0109      2.00000
    116      -3.8814      2.00000
    117      -3.3338      2.00000
    118      -3.1307      2.00000
    119      -2.9349      2.00000
    120      -2.8806      2.00000
    121      -2.8040      2.00000
    122      -2.7638      2.00000
    123      -2.6221      2.00000
    124      -2.5355      2.00000
    125      -2.4780      2.00000
    126      -2.4229      2.00000
    127      -2.3654      2.00000
    128      -2.3333      2.00000
    129      -2.2973      2.00000
    130      -2.2727      2.00000
    131      -2.2432      2.00000
    132      -2.2113      2.00000
    133      -2.1741      2.00000
    134      -2.1124      2.00000
    135      -2.0780      2.00000
    136      -2.0480      2.00000
    137      -2.0128      2.00000
    138      -1.9901      2.00000
    139      -1.9607      2.00000
    140      -1.9284      2.00000
    141      -1.8609      2.00000
    142      -1.8002      2.00000
    143      -1.7545      2.00000
    144      -1.7387      2.00000
    145      -1.4823      2.00000
    146      -1.4487      2.00000
    147      -1.3474      2.00000
    148      -1.2886      2.00000
    149      -1.2338      2.00000
    150      -1.1688      2.00000
    151      -1.1353      2.00000
    152      -1.1055      2.00000
    153      -0.9566      2.00075
    154      -0.8916      2.01195
    155      -0.8319      2.05614
    156      -0.7743      2.02782
    157       3.5959      0.00000
    158       3.6408      0.00000
    159       3.7015      0.00000
    160       3.7624      0.00000
    161       3.8263      0.00000
    162       3.8755      0.00000
    163       3.9050      0.00000
    164       3.9484      0.00000
    165       4.1314      0.00000
    166       4.2151      0.00000
    167       4.2623      0.00000
    168       4.3317      0.00000
    169       5.0680      0.00000
    170       5.4357      0.00000
    171       5.5033      0.00000
    172       5.7123      0.00000
    173       5.8469      0.00000
    174       5.9909      0.00000
    175       6.0462      0.00000
    176       6.1652      0.00000
    177       6.3457      0.00000
    178       6.3977      0.00000
    179       6.4613      0.00000
    180       6.6041      0.00000
    181       7.0567      0.00000
    182       7.1057      0.00000
    183       7.2677      0.00000
    184       7.3404      0.00000
    185       7.6641      0.00000
    186       7.7644      0.00000
    187       7.8534      0.00000
    188       7.9512      0.00000
    189       8.0366      0.00000
    190       8.0692      0.00000
    191       8.1409      0.00000
    192       8.2219      0.00000
    193       8.3407      0.00000
    194       8.3691      0.00000
    195       8.4282      0.00000
    196       8.4787      0.00000
    197       8.6114      0.00000
    198       8.6650      0.00000
    199       8.8273      0.00000
    200       8.9432      0.00000
    201       9.0511      0.00000
    202       9.1157      0.00000
    203       9.1692      0.00000
    204       9.2749      0.00000
    205       9.3037      0.00000
    206       9.4122      0.00000
    207       9.5113      0.00000
    208       9.5716      0.00000
    209       9.6616      0.00000
    210       9.7467      0.00000
    211       9.8166      0.00000
    212       9.9001      0.00000
    213       9.9869      0.00000
    214      10.0331      0.00000
    215      10.1129      0.00000
    216      10.1525      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.379  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.624   0.022   0.094
  0.037  -0.046  -0.017  -9.408  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.482
 -0.127   0.162  11.624   0.022   0.094 -14.097  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.914  -0.054
 -0.039   0.049   0.094   0.040  11.482  -0.126  -0.054 -13.906
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.588   0.084   0.000   0.672
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.663
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.217   2.759   0.000   3.976
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.949 131.268  39.663 249.880

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.77
    STRESS:  cpu time    7.54: real time    7.54
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.88701 -2965.46511 -3818.61768    -0.12097    -0.03611    -0.03461
  Hartree  3196.53213  3661.02046  3275.14459    -0.06152    -0.09379    -0.00589
  E(xc)   -1437.41293 -1435.01565 -1436.89001     0.00019    -0.00135     0.00022
  Local   -3195.08794 -4499.69063 -3309.86858     0.17176     0.21890     0.01945
  n-local  -948.40064  -979.46330  -965.30971     0.00266    -0.00961     0.00223
  augment   313.69474   319.30109   317.86210     0.00006     0.00041     0.00038
  Kinetic  5261.25253  5254.42666  5293.33829    -0.00312     0.01488     0.01470
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.88461     0.30726     0.85275    -0.01095     0.09334    -0.00352
  in kB       1.85476     0.64422     1.78795    -0.02295     0.19570    -0.00739
  external pressure =        1.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.156E-02 0.149E-02 0.216E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.526E-03 -.126E-04 -.138E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.295E-03 -.721E-03 0.763E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.900E-04 -.288E-03 -.995E-03
   0.834E+02 -.987E+02 -.105E+03   -.123E+03 0.913E+02 0.117E+03   0.392E+02 0.740E+01 -.118E+02   0.276E-02 0.250E-02 0.813E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.119E-04 -.872E-03 -.131E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.273E-03 0.108E-02 0.120E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.219E-03 -.316E-03 -.108E-02
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.271E-04 -.671E-03 0.110E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.189E-03 0.638E-03 -.963E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.467E-03 -.826E-03 0.122E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.102E-03 0.141E-02 -.887E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.219E-03 -.897E-03 0.782E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.546E-04 0.301E-03 -.751E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.544E-04 0.315E-03 0.968E-03
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.475E-03 0.736E-03 -.161E-02
   -.820E+02 -.160E+03 -.484E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.193E-03 -.431E-03 0.860E-03
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.231E-03 0.150E-03 -.879E-03
   -.820E+02 0.160E+03 -.484E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.333E-04 -.254E-02 0.615E-03
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.327E-04 0.321E-03 -.914E-03
   0.995E+01 -.161E+03 0.413E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.339E+02   0.671E-04 -.433E-03 -.847E-03
   -.996E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   -.226E-05 0.593E-03 0.583E-03
   0.996E+01 0.161E+03 0.413E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   -.985E-04 -.174E-02 -.899E-03
   -.996E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.984E+01 -.245E+02 -.339E+02   0.450E-04 -.184E-03 -.609E-04
   -.587E+02 0.811E+02 0.410E+02   0.631E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.573E-03 0.209E-02 0.119E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.213E-03 -.385E-03 -.958E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.579E-03 0.199E-03 0.739E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.167E-03 -.448E-03 -.827E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   -.209E-03 -.763E-03 0.915E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.241E-03 0.477E-03 -.649E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.292E-03 -.254E-03 0.939E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.165E-03 0.766E-03 -.675E-03
   -.271E+02 0.110E+03 -.468E+01   0.274E+02 -.118E+03 0.453E+01   -.290E+00 0.777E+01 0.151E+00   0.104E-03 -.131E-03 0.124E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   -.401E-04 0.224E-03 -.968E-04
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.290E+00 -.777E+01 0.151E+00   0.261E-04 -.130E-02 -.981E-04
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.150E+00   -.208E-04 -.136E-03 -.306E-03
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.243E-04 0.218E-03 0.210E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.476E-04 -.121E-03 -.197E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   -.113E-03 0.204E-03 0.109E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.812E-04 -.156E-03 -.283E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.183E-03 -.324E-03 0.337E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.519E-04 0.108E-03 -.216E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.652E-04 -.185E-03 0.258E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.127E-04 0.100E-03 -.192E-03
   -.709E+01 0.548E+02 -.744E+00   0.740E+01 -.604E+02 0.646E+00   -.312E+00 0.569E+01 0.946E-01   0.193E-04 0.158E-03 0.454E-04
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   -.239E-05 0.471E-04 0.991E-05
   -.709E+01 -.548E+02 -.740E+00   0.741E+01 0.605E+02 0.641E+00   -.312E+00 -.569E+01 0.949E-01   0.123E-04 -.162E-03 0.216E-03
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   -.826E-05 -.109E-03 -.147E-04
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.258E+01   0.122E-03 -.112E-02 0.115E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.386E-05 0.167E-04 -.194E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.389E-04 -.244E-03 0.822E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.215E-04 0.455E-04 -.125E-03
   0.345E+01 0.246E+02 0.312E+02   -.269E+01 -.294E+02 -.362E+02   -.748E+00 0.470E+01 0.491E+01   0.434E-05 0.105E-02 0.862E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.299E-05 0.385E-04 -.233E-03
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.387E-05 0.358E-04 0.111E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.354E-05 -.591E-04 -.119E-03
   -.389E+02 0.810E+00 -.191E+02   0.436E+02 -.181E+01 0.237E+02   -.472E+01 0.992E+00 -.457E+01   -.500E-03 0.199E-03 -.975E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.624E-04 0.918E-04 0.749E-04
   -.389E+02 -.802E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.553E-04 -.767E-04 0.383E-04
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.300E-04 -.719E-04 0.239E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.201E-04 -.177E-03 -.691E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.437E-04 0.127E-03 0.375E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.369E-04 -.178E-03 -.497E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.672E-05 0.115E-05 0.131E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.434E+00 0.528E+01 -.467E+01   -.440E-04 0.398E-03 0.278E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.119E-04 0.650E-04 0.208E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.387E-04 0.724E-04 -.206E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.206E-05 -.124E-03 0.838E-04
   -.510E+02 0.265E+00 0.459E+02   0.559E+02 0.320E+00 -.486E+02   -.494E+01 -.459E+00 0.282E+01   0.258E-02 0.119E-02 -.132E-02
   0.511E+02 -.346E+00 0.463E+02   -.561E+02 -.115E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.855E-04 0.246E-03 -.434E-03
   -.511E+02 -.351E+00 0.463E+02   0.561E+02 -.108E+00 -.493E+02   -.495E+01 0.465E+00 0.294E+01   0.823E-04 -.550E-03 0.375E-03
   0.511E+02 0.346E+00 0.463E+02   -.561E+02 0.115E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.592E-04 -.136E-03 -.290E-03
   0.140E+03 0.201E+02 0.402E+01   -.168E+03 -.251E+02 -.196E+02   0.276E+02 0.497E+01 0.156E+02   0.199E-03 0.128E-02 0.365E-03
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.266E-03 0.340E-03 0.197E-03
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.136E-03 -.335E-03 0.211E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.850E-04 -.283E-03 -.443E-05
   -.310E+02 0.556E+01 -.111E+01   0.304E+02 -.570E+01 0.987E+00   0.647E+00 0.147E+00 0.115E+00   -.815E-03 0.131E-02 0.266E-02
   0.310E+02 -.554E+01 -.111E+01   -.304E+02 0.569E+01 0.992E+00   -.644E+00 -.145E+00 0.114E+00   -.623E-03 0.156E-03 -.311E-02
   -.310E+02 -.558E+01 -.113E+01   0.304E+02 0.575E+01 0.101E+01   0.633E+00 -.161E+00 0.112E+00   0.281E-03 -.337E-02 0.159E-02
   0.310E+02 0.554E+01 -.110E+01   -.304E+02 -.568E+01 0.985E+00   -.641E+00 0.145E+00 0.114E+00   0.190E-03 -.188E-03 -.226E-02
 -----------------------------------------------------------------------------------------------
   -.258E-01 0.555E-02 -.868E+02   -.345E-12 -.446E-12 0.816E-13   0.231E-01 -.534E-02 0.867E+02   0.276E-02 -.527E-03 -.305E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.006561      0.007227      0.003647
      5.85174      4.41008      7.77832         0.008274     -0.000684      0.002905
      7.23227      0.58482      2.05292        -0.009111     -0.000392      0.002485
      1.49040      7.06570      7.77832         0.008241      0.000535      0.002133
      1.17849      1.78907      2.03720         0.004802      0.004560     -0.006053
      7.54419      5.86146      7.76259         0.002044     -0.006372      0.002637
      5.53982      2.03619      2.03720        -0.001868     -0.006258      0.003295
      3.18285      5.61433      7.76259         0.001984      0.006167      0.001687
      3.88750      5.58035      0.47905        -0.001421      0.001216     -0.001491
      4.83517      2.07017      6.20445         0.001198     -0.001084     -0.000982
      8.24884      5.89543      0.47905        -0.001169     -0.001543     -0.000711
      0.47384      1.75509      6.20445         0.001714      0.002198     -0.001886
      2.19921      7.04183      0.44383         0.003427     -0.001569     -0.001100
      6.52346      0.60869      6.16923        -0.002895      0.000328     -0.000735
      6.56055      4.43396      0.44383         0.003152      0.000465     -0.000303
      2.16213      3.21657      6.16923        -0.003934      0.001043     -0.003432
      4.95944      4.93485      3.06032         0.002338     -0.004351     -0.005409
      3.76324      2.71567      8.78572        -0.002130      0.004431     -0.006630
      0.59810      6.54093      3.06032         0.001854      0.002776     -0.006140
      8.12457      1.10959      8.78572        -0.001998     -0.004416     -0.006448
      4.40000      4.87738      5.22096        -0.000278     -0.006239      0.002198
      4.32268      2.77314     10.94636         0.000265      0.006491      0.001943
      0.03866      6.59841      5.22096        -0.000560      0.004937      0.003399
      8.68401      1.05212     10.94636        -0.000344     -0.006665      0.000745
      2.37244      2.12406      1.73943         0.002899     -0.026277     -0.013386
      6.35023      5.52646      7.46483        -0.014354      0.015886     -0.013343
      6.73378      1.70120      1.73943         0.015214      0.015918     -0.013908
      1.98889      5.94933      7.46483        -0.014064     -0.015503     -0.013536
      2.81168      6.04831      0.95156        -0.005796     -0.006331      0.012729
      5.91099      1.60222      6.67695         0.005105      0.007179      0.012720
      7.17302      5.42748      0.95156        -0.005721      0.007291      0.013007
      1.54966      2.22304      6.67695         0.004583     -0.008175      0.013065
      4.70718      4.30298      4.13649        -0.000969      0.014529      0.005023
      4.01549      3.34754      9.86189         0.000958     -0.014604      0.005715
      0.34584      7.17281      4.13649        -0.000636     -0.013479      0.005018
      8.37683      0.47772      9.86189         0.000938      0.014931      0.005852
      2.98832      1.39735      1.17067         0.000690      0.002555      0.001260
      5.73435      6.25318      6.89606         0.000954     -0.002106      0.001047
      7.34966      2.42791      1.17067        -0.000811     -0.002435      0.001092
      1.37301      5.22261      6.89606         0.000945      0.002198      0.001132
      2.37727      5.57205      1.85315         0.000499      0.001198     -0.000566
      6.34540      2.07847      7.57855        -0.000280     -0.001132     -0.000464
      6.73861      5.90374      1.85315         0.000250     -0.001019     -0.000495
      1.98406      1.74679      7.57855        -0.000183      0.001216     -0.000672
      4.76269      3.19589      4.11436        -0.000208      0.000888     -0.001249
      3.95998      4.45464      9.83976         0.000161     -0.000966     -0.001272
      0.40136      0.62937      4.11436         0.000080     -0.000895     -0.001816
      8.32132      7.02115      9.83976         0.000176      0.000963     -0.001355
      0.71609      4.85159      3.46300        -0.001527      0.016977      0.015440
      8.00658      2.79893      9.18840         0.000738     -0.002575      0.001436
      5.07743      6.62420      3.46300        -0.000807     -0.002206      0.001396
      3.64524      1.02633      9.18840         0.000747      0.002428      0.001443
      0.74117      3.15997      3.13074         0.005327     -0.124786     -0.086230
      7.98150      4.49805      8.85614         0.002739     -0.007444      0.007815
      5.10251      0.67279      3.13074        -0.002970     -0.007614      0.007813
      3.62016      6.97773      8.85614         0.002776      0.007519      0.007774
      1.38574      3.72703      4.60455         0.001110     -0.003159     -0.008106
      7.33694      3.92350     10.32994         0.002794     -0.002784     -0.007153
      5.74708      0.09823      4.60455        -0.002739     -0.002665     -0.006957
      2.97560      7.55229     10.32994         0.002680      0.002744     -0.006824
      7.95018      4.68042      4.99747         0.004968     -0.002821     -0.003344
      0.77249      2.97011     10.72287        -0.003547      0.003704     -0.001405
      3.58884      6.79537      4.99747         0.003760      0.004010     -0.001496
      5.13383      0.85515     10.72287        -0.003656     -0.003820     -0.001576
      8.13240      3.03149      5.17369        -0.000140      0.005366     -0.004450
      0.59027      4.61903     10.89909         0.000773     -0.006811     -0.004030
      3.77106      0.79377      5.17369        -0.000624     -0.006833     -0.003901
      4.95161      6.85675     10.89909         0.000597      0.006809     -0.003881
      0.63090      3.88174      3.88237        -0.005328      0.126355      0.095666
      8.09177      3.76879      9.60776        -0.009230      0.005389     -0.001240
      4.99224      7.59405      3.88237         0.009258      0.005358     -0.001542
      3.73043      0.05648      9.60776        -0.009284     -0.005313     -0.001196
      8.04581      3.79255      4.47702        -0.007291     -0.009746     -0.002629
      0.67686      3.85797     10.20242         0.010375      0.004172      0.003608
      3.68447      0.03271      4.47702        -0.010628      0.003955      0.003750
      5.03820      7.61781     10.20242         0.010589     -0.004143      0.003151
      4.72373      3.82033      1.26521        -0.000628      0.000005     -0.001671
      3.99894      3.83020      6.99060        -0.000071     -0.000555     -0.001121
      0.36239      0.00493      1.26521         0.002634      0.003289     -0.000651
      8.36028      7.64559      6.99060        -0.000849      0.000564     -0.001238
 -----------------------------------------------------------------------------------
    total drift:                                0.000110     -0.000316     -0.157675


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62148375 eV

  energy  without entropy=     -482.63859883  energy(sigma->0) =     -482.62718878

 d Force =-0.2668001E-03[-0.896E-03, 0.362E-03]  d Energy =-0.2670799E-03 0.280E-06
 d Force =-0.2417700E+00[-0.241E+00,-0.243E+00]  d Ewald  =-0.2417842E+00 0.142E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  47/ 66
  Displacement:        1/  2
  Total:              93/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.92: real time    0.93
     LOOP+:  cpu time   35.13: real time   35.22


----------------------------------------- Iteration   95(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.21: real time    5.22
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.30: real time    5.31

 eigenvalue-minimisations  :  4296
 total energy-change (2. order) : 0.6412347E-04  (-0.4715460E-02)
 number of electron     312.0020636 magnetization 
 augmentation part       51.5857567 magnetization 

 Broyden mixing:
  rms(total) = 0.10022E-01    rms(broyden)= 0.10014E-01
  rms(prec ) = 0.11213E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.32179024
  -Hartree energ DENC   =    -10132.57531265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33332928
  PAW double counting   =     28143.56600609   -28904.70875258
  entropy T*S    EENTRO =         0.01727406
  eigenvalues    EBANDS =     -2544.32137171
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62141926 eV

  energy without entropy =     -482.63869332  energy(sigma->0) =     -482.62717728


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   95(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.52: real time    5.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.60: real time    5.61

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) : 0.2572535E-04  (-0.7065459E-04)
 number of electron     312.0020636 magnetization 
 augmentation part       51.5861300 magnetization 

 Broyden mixing:
  rms(total) = 0.55689E-02    rms(broyden)= 0.55672E-02
  rms(prec ) = 0.62104E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6295
  1.6295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.32179024
  -Hartree energ DENC   =    -10132.45356956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32668712
  PAW double counting   =     28142.09551091   -28903.23413100
  entropy T*S    EENTRO =         0.01732313
  eigenvalues    EBANDS =     -2544.44062237
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62139354 eV

  energy without entropy =     -482.63871666  energy(sigma->0) =     -482.62716791


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   95(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.57: real time    5.57
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.64: real time    5.66

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.1284826E-04  (-0.1314059E-04)
 number of electron     312.0020636 magnetization 
 augmentation part       51.5863010 magnetization 

 Broyden mixing:
  rms(total) = 0.20507E-02    rms(broyden)= 0.20499E-02
  rms(prec ) = 0.23704E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4937
  1.0091  1.9782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.32179024
  -Hartree energ DENC   =    -10132.37513425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32309779
  PAW double counting   =     28140.87630713   -28902.01240808
  entropy T*S    EENTRO =         0.01735665
  eigenvalues    EBANDS =     -2544.51800817
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62138069 eV

  energy without entropy =     -482.63873734  energy(sigma->0) =     -482.62716624


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   95(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.78: real time    5.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.86: real time    5.87

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.1804488E-05  (-0.1901343E-05)
 number of electron     312.0020636 magnetization 
 augmentation part       51.5862868 magnetization 

 Broyden mixing:
  rms(total) = 0.10425E-02    rms(broyden)= 0.10424E-02
  rms(prec ) = 0.11699E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5113
  2.4175  1.0582  1.0582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.32179024
  -Hartree energ DENC   =    -10132.36819268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32318683
  PAW double counting   =     28140.49355810   -28901.63089231
  entropy T*S    EENTRO =         0.01735992
  eigenvalues    EBANDS =     -2544.52380699
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62137889 eV

  energy without entropy =     -482.63873880  energy(sigma->0) =     -482.62716552


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   95(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.57: real time    5.57
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.61: real time    5.62

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) :-0.3317891E-06  (-0.5447232E-06)
 number of electron     312.0020636 magnetization 
 augmentation part       51.5862868 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.32179024
  -Hartree energ DENC   =    -10132.35876364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32305606
  PAW double counting   =     28140.23410478   -28901.37188179
  entropy T*S    EENTRO =         0.01736596
  eigenvalues    EBANDS =     -2544.53266882
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62137922 eV

  energy without entropy =     -482.63874517  energy(sigma->0) =     -482.62716787


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8713
   2-  1s   -505.8697
   3-  1s   -505.8697
   4-  1s   -505.8697
   5-  1s   -506.0356
   6-  1s   -506.0275
   7-  1s   -506.0272
   8-  1s   -506.0274
   9-  1s   -506.0320
  10-  1s   -506.0326
  11-  1s   -506.0313
  12-  1s   -506.0318
  13-  1s   -506.1473
  14-  1s   -506.1475
  15-  1s   -506.1463
  16-  1s   -506.1460
  17-  1s   -505.9738
  18-  1s   -505.9743
  19-  1s   -505.9738
  20-  1s   -505.9746
  21-  1s   -505.9161
  22-  1s   -505.9167
  23-  1s   -505.9162
  24-  1s   -505.9172
  25-  1s   -267.2622
  26-  1s   -267.2575
  27-  1s   -267.2577
  28-  1s   -267.2574
  29-  1s   -267.3742
  30-  1s   -267.3745
  31-  1s   -267.3735
  32-  1s   -267.3736
  33-  1s   -267.2748
  34-  1s   -267.2753
  35-  1s   -267.2753
  36-  1s   -267.2757
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3113
  70-  1s   -378.3145
  71-  1s   -378.3147
  72-  1s   -378.3145
  73-  1s   -376.6072
  74-  1s   -376.6141
  75-  1s   -376.6145
  76-  1s   -376.6140
  77-  1s  -9518.5429  2s  -1151.9869  2p   -997.6372  3s   -123.5715  3p    -77.7688
     
  78-  1s  -9518.5444  2s  -1151.9884  2p   -997.6387  3s   -123.5725  3p    -77.7698
     
  79-  1s  -9518.5442  2s  -1151.9882  2p   -997.6385  3s   -123.5727  3p    -77.7701
     
  80-  1s  -9518.5446  2s  -1151.9887  2p   -997.6389  3s   -123.5727  3p    -77.7701
     

 E-fermi :  -0.6838     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0697      2.00000
      2     -22.0261      2.00000
      3     -21.9418      2.00000
      4     -21.9398      2.00000
      5     -21.8696      2.00000
      6     -21.8682      2.00000
      7     -21.8352      2.00000
      8     -21.8231      2.00000
      9     -21.8090      2.00000
     10     -21.7917      2.00000
     11     -21.7855      2.00000
     12     -21.7678      2.00000
     13     -20.0403      2.00000
     14     -20.0337      2.00000
     15     -20.0314      2.00000
     16     -20.0191      2.00000
     17     -19.8457      2.00000
     18     -19.7952      2.00000
     19     -19.6585      2.00000
     20     -19.6541      2.00000
     21     -19.6002      2.00000
     22     -19.5820      2.00000
     23     -19.5563      2.00000
     24     -19.5426      2.00000
     25     -19.5187      2.00000
     26     -19.4699      2.00000
     27     -19.4682      2.00000
     28     -19.4660      2.00000
     29     -14.4689      2.00000
     30     -14.4660      2.00000
     31     -14.4613      2.00000
     32     -14.4455      2.00000
     33      -9.9368      2.00000
     34      -9.8827      2.00000
     35      -9.8641      2.00000
     36      -9.8053      2.00000
     37      -9.7421      2.00000
     38      -9.6709      2.00000
     39      -9.5970      2.00000
     40      -9.5912      2.00000
     41      -9.2704      2.00000
     42      -9.1533      2.00000
     43      -9.1308      2.00000
     44      -9.0395      2.00000
     45      -8.5980      2.00000
     46      -8.5959      2.00000
     47      -8.5905      2.00000
     48      -8.5696      2.00000
     49      -8.5228      2.00000
     50      -8.5210      2.00000
     51      -8.2593      2.00000
     52      -8.2427      2.00000
     53      -8.2296      2.00000
     54      -8.2179      2.00000
     55      -7.8147      2.00000
     56      -7.6451      2.00000
     57      -7.6282      2.00000
     58      -7.6094      2.00000
     59      -7.5383      2.00000
     60      -7.4426      2.00000
     61      -7.4296      2.00000
     62      -7.4196      2.00000
     63      -7.3522      2.00000
     64      -7.3362      2.00000
     65      -7.1503      2.00000
     66      -7.1349      2.00000
     67      -7.1245      2.00000
     68      -7.0453      2.00000
     69      -6.8051      2.00000
     70      -6.7702      2.00000
     71      -6.7382      2.00000
     72      -6.7287      2.00000
     73      -6.6516      2.00000
     74      -6.5491      2.00000
     75      -6.4860      2.00000
     76      -6.3978      2.00000
     77      -6.2665      2.00000
     78      -6.2071      2.00000
     79      -6.1101      2.00000
     80      -6.0835      2.00000
     81      -6.0541      2.00000
     82      -5.9081      2.00000
     83      -5.7578      2.00000
     84      -5.7160      2.00000
     85      -5.6814      2.00000
     86      -5.5978      2.00000
     87      -5.5755      2.00000
     88      -5.5554      2.00000
     89      -5.4958      2.00000
     90      -5.4489      2.00000
     91      -5.4185      2.00000
     92      -5.4032      2.00000
     93      -5.3015      2.00000
     94      -5.2332      2.00000
     95      -5.1432      2.00000
     96      -5.0654      2.00000
     97      -4.9871      2.00000
     98      -4.9598      2.00000
     99      -4.8249      2.00000
    100      -4.7704      2.00000
    101      -4.7555      2.00000
    102      -4.6338      2.00000
    103      -4.5859      2.00000
    104      -4.5697      2.00000
    105      -4.5188      2.00000
    106      -4.4827      2.00000
    107      -4.4400      2.00000
    108      -4.4199      2.00000
    109      -4.2613      2.00000
    110      -4.2438      2.00000
    111      -4.2043      2.00000
    112      -4.1356      2.00000
    113      -4.0995      2.00000
    114      -3.8965      2.00000
    115      -3.7730      2.00000
    116      -3.7680      2.00000
    117      -3.7471      2.00000
    118      -3.3503      2.00000
    119      -2.9827      2.00000
    120      -2.8451      2.00000
    121      -2.8109      2.00000
    122      -2.7222      2.00000
    123      -2.6727      2.00000
    124      -2.6627      2.00000
    125      -2.5909      2.00000
    126      -2.5056      2.00000
    127      -2.4767      2.00000
    128      -2.4441      2.00000
    129      -2.3616      2.00000
    130      -2.3133      2.00000
    131      -2.2928      2.00000
    132      -2.2902      2.00000
    133      -2.2037      2.00000
    134      -2.1687      2.00000
    135      -2.1085      2.00000
    136      -2.0879      2.00000
    137      -2.0764      2.00000
    138      -2.0565      2.00000
    139      -1.8708      2.00000
    140      -1.8649      2.00000
    141      -1.8272      2.00000
    142      -1.6539      2.00000
    143      -1.6417      2.00000
    144      -1.6308      2.00000
    145      -1.3528      2.00000
    146      -1.3064      2.00000
    147      -1.3061      2.00000
    148      -1.2426      2.00000
    149      -1.2408      2.00000
    150      -1.2129      2.00000
    151      -1.1638      2.00000
    152      -1.0563      2.00000
    153      -1.0257      2.00001
    154      -0.8160      2.06839
    155      -0.7476      1.87194
    156      -0.6974      1.22703
    157       3.5927      0.00000
    158       3.6314      0.00000
    159       3.6912      0.00000
    160       3.7624      0.00000
    161       3.7816      0.00000
    162       3.8887      0.00000
    163       4.0243      0.00000
    164       4.0731      0.00000
    165       4.1125      0.00000
    166       4.1254      0.00000
    167       4.2109      0.00000
    168       4.3911      0.00000
    169       4.6190      0.00000
    170       5.1040      0.00000
    171       5.7021      0.00000
    172       5.8619      0.00000
    173       6.0743      0.00000
    174       6.1385      0.00000
    175       6.3199      0.00000
    176       6.3987      0.00000
    177       6.5786      0.00000
    178       6.5961      0.00000
    179       6.7145      0.00000
    180       6.7667      0.00000
    181       6.8686      0.00000
    182       7.1123      0.00000
    183       7.1309      0.00000
    184       7.4119      0.00000
    185       7.4697      0.00000
    186       7.6077      0.00000
    187       7.7286      0.00000
    188       7.7432      0.00000
    189       7.8681      0.00000
    190       7.9219      0.00000
    191       8.0122      0.00000
    192       8.2299      0.00000
    193       8.2322      0.00000
    194       8.2660      0.00000
    195       8.3160      0.00000
    196       8.4379      0.00000
    197       8.5599      0.00000
    198       8.7086      0.00000
    199       8.7360      0.00000
    200       8.7649      0.00000
    201       8.9245      0.00000
    202       9.0870      0.00000
    203       9.2604      0.00000
    204       9.2755      0.00000
    205       9.2789      0.00000
    206       9.3799      0.00000
    207       9.4440      0.00000
    208       9.5955      0.00000
    209       9.7443      0.00000
    210       9.7465      0.00000
    211       9.7592      0.00000
    212       9.9033      0.00000
    213       9.9973      0.00000
    214      10.1706      0.00000
    215      10.1801      0.00000
    216      10.1894      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0435      2.00000
      2     -22.0049      2.00000
      3     -21.9830      2.00000
      4     -21.9604      2.00000
      5     -21.8572      2.00000
      6     -21.8543      2.00000
      7     -21.8363      2.00000
      8     -21.8300      2.00000
      9     -21.8076      2.00000
     10     -21.8007      2.00000
     11     -21.7827      2.00000
     12     -21.7722      2.00000
     13     -20.0377      2.00000
     14     -20.0339      2.00000
     15     -20.0326      2.00000
     16     -20.0194      2.00000
     17     -19.8038      2.00000
     18     -19.7604      2.00000
     19     -19.7130      2.00000
     20     -19.6909      2.00000
     21     -19.5791      2.00000
     22     -19.5614      2.00000
     23     -19.5504      2.00000
     24     -19.5420      2.00000
     25     -19.5159      2.00000
     26     -19.4903      2.00000
     27     -19.4744      2.00000
     28     -19.4723      2.00000
     29     -14.4669      2.00000
     30     -14.4652      2.00000
     31     -14.4630      2.00000
     32     -14.4459      2.00000
     33      -9.9206      2.00000
     34      -9.8908      2.00000
     35      -9.8385      2.00000
     36      -9.8098      2.00000
     37      -9.7197      2.00000
     38      -9.6565      2.00000
     39      -9.6428      2.00000
     40      -9.6178      2.00000
     41      -9.2397      2.00000
     42      -9.1823      2.00000
     43      -9.0578      2.00000
     44      -9.0250      2.00000
     45      -8.6117      2.00000
     46      -8.6019      2.00000
     47      -8.5869      2.00000
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    128      -2.3959      2.00000
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    147      -1.2849      2.00000
    148      -1.2707      2.00000
    149      -1.1887      2.00000
    150      -1.1785      2.00000
    151      -1.0904      2.00000
    152      -1.0404      2.00001
    153      -0.9916      2.00012
    154      -0.9058      2.00739
    155      -0.8503      2.04020
    156      -0.8215      2.06519
    157       3.6023      0.00000
    158       3.6730      0.00000
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    170       5.2867      0.00000
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    213      10.0671      0.00000
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    215      10.1400      0.00000
    216      10.1577      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
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      2     -22.0118      2.00000
      3     -21.9326      2.00000
      4     -21.9311      2.00000
      5     -21.9017      2.00000
      6     -21.8944      2.00000
      7     -21.8298      2.00000
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      9     -21.8072      2.00000
     10     -21.8007      2.00000
     11     -21.7902      2.00000
     12     -21.7745      2.00000
     13     -20.0358      2.00000
     14     -20.0325      2.00000
     15     -20.0319      2.00000
     16     -20.0183      2.00000
     17     -19.8131      2.00000
     18     -19.7781      2.00000
     19     -19.6559      2.00000
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     21     -19.6380      2.00000
     22     -19.6335      2.00000
     23     -19.5346      2.00000
     24     -19.5310      2.00000
     25     -19.4995      2.00000
     26     -19.4795      2.00000
     27     -19.4744      2.00000
     28     -19.4717      2.00000
     29     -14.4668      2.00000
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     31     -14.4629      2.00000
     32     -14.4459      2.00000
     33      -9.8447      2.00000
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     35      -9.7739      2.00000
     36      -9.7055      2.00000
     37      -9.6748      2.00000
     38      -9.6379      2.00000
     39      -9.5736      2.00000
     40      -9.5266      2.00000
     41      -9.4227      2.00000
     42      -9.2923      2.00000
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     44      -9.2049      2.00000
     45      -8.7067      2.00000
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     70      -6.6753      2.00000
     71      -6.6706      2.00000
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    157       3.5485      0.00000
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    214      10.0890      0.00000
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    216      10.2170      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
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      3     -21.9662      2.00000
      4     -21.9524      2.00000
      5     -21.8790      2.00000
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     10     -21.8025      2.00000
     11     -21.7862      2.00000
     12     -21.7762      2.00000
     13     -20.0348      2.00000
     14     -20.0329      2.00000
     15     -20.0319      2.00000
     16     -20.0181      2.00000
     17     -19.7783      2.00000
     18     -19.7492      2.00000
     19     -19.7003      2.00000
     20     -19.6826      2.00000
     21     -19.6034      2.00000
     22     -19.6023      2.00000
     23     -19.5474      2.00000
     24     -19.5456      2.00000
     25     -19.5066      2.00000
     26     -19.5024      2.00000
     27     -19.4701      2.00000
     28     -19.4642      2.00000
     29     -14.4658      2.00000
     30     -14.4649      2.00000
     31     -14.4637      2.00000
     32     -14.4459      2.00000
     33      -9.8348      2.00000
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     35      -9.7554      2.00000
     36      -9.7151      2.00000
     37      -9.6383      2.00000
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     40      -9.5595      2.00000
     41      -9.3856      2.00000
     42      -9.2991      2.00000
     43      -9.2663      2.00000
     44      -9.2211      2.00000
     45      -8.7180      2.00000
     46      -8.7047      2.00000
     47      -8.5843      2.00000
     48      -8.5741      2.00000
     49      -8.4100      2.00000
     50      -8.3591      2.00000
     51      -8.3015      2.00000
     52      -8.2716      2.00000
     53      -8.2081      2.00000
     54      -8.1350      2.00000
     55      -8.1105      2.00000
     56      -7.9860      2.00000
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     58      -7.5195      2.00000
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     60      -7.4699      2.00000
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     62      -7.3757      2.00000
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     64      -7.3445      2.00000
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     69      -6.7521      2.00000
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     80      -6.2020      2.00000
     81      -5.9885      2.00000
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     88      -5.5398      2.00000
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    205       9.3017      0.00000
    206       9.4126      0.00000
    207       9.5108      0.00000
    208       9.5721      0.00000
    209       9.6612      0.00000
    210       9.7440      0.00000
    211       9.8135      0.00000
    212       9.8969      0.00000
    213       9.9866      0.00000
    214      10.0308      0.00000
    215      10.1078      0.00000
    216      10.1500      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0435      2.00000
      2     -22.0049      2.00000
      3     -21.9830      2.00000
      4     -21.9604      2.00000
      5     -21.8568      2.00000
      6     -21.8547      2.00000
      7     -21.8364      2.00000
      8     -21.8299      2.00000
      9     -21.8076      2.00000
     10     -21.8009      2.00000
     11     -21.7826      2.00000
     12     -21.7722      2.00000
     13     -20.0379      2.00000
     14     -20.0339      2.00000
     15     -20.0324      2.00000
     16     -20.0194      2.00000
     17     -19.8038      2.00000
     18     -19.7603      2.00000
     19     -19.7130      2.00000
     20     -19.6909      2.00000
     21     -19.5791      2.00000
     22     -19.5614      2.00000
     23     -19.5504      2.00000
     24     -19.5421      2.00000
     25     -19.5159      2.00000
     26     -19.4902      2.00000
     27     -19.4745      2.00000
     28     -19.4723      2.00000
     29     -14.4670      2.00000
     30     -14.4652      2.00000
     31     -14.4630      2.00000
     32     -14.4459      2.00000
     33      -9.9207      2.00000
     34      -9.8907      2.00000
     35      -9.8386      2.00000
     36      -9.8098      2.00000
     37      -9.7197      2.00000
     38      -9.6565      2.00000
     39      -9.6430      2.00000
     40      -9.6176      2.00000
     41      -9.2396      2.00000
     42      -9.1822      2.00000
     43      -9.0579      2.00000
     44      -9.0251      2.00000
     45      -8.6113      2.00000
     46      -8.6021      2.00000
     47      -8.5874      2.00000
     48      -8.5767      2.00000
     49      -8.4767      2.00000
     50      -8.4171      2.00000
     51      -8.2985      2.00000
     52      -8.2556      2.00000
     53      -8.2375      2.00000
     54      -8.1885      2.00000
     55      -8.1106      2.00000
     56      -7.9643      2.00000
     57      -7.5913      2.00000
     58      -7.5271      2.00000
     59      -7.4518      2.00000
     60      -7.4188      2.00000
     61      -7.4179      2.00000
     62      -7.3911      2.00000
     63      -7.3874      2.00000
     64      -7.3550      2.00000
     65      -7.1413      2.00000
     66      -7.1256      2.00000
     67      -7.0751      2.00000
     68      -7.0534      2.00000
     69      -6.7829      2.00000
     70      -6.7307      2.00000
     71      -6.6830      2.00000
     72      -6.6358      2.00000
     73      -6.5884      2.00000
     74      -6.5631      2.00000
     75      -6.4224      2.00000
     76      -6.3960      2.00000
     77      -6.3061      2.00000
     78      -6.2473      2.00000
     79      -6.2129      2.00000
     80      -6.1392      2.00000
     81      -5.9829      2.00000
     82      -5.8490      2.00000
     83      -5.8426      2.00000
     84      -5.7271      2.00000
     85      -5.6901      2.00000
     86      -5.6158      2.00000
     87      -5.5825      2.00000
     88      -5.5569      2.00000
     89      -5.5089      2.00000
     90      -5.4916      2.00000
     91      -5.4295      2.00000
     92      -5.4178      2.00000
     93      -5.1946      2.00000
     94      -5.1611      2.00000
     95      -5.1483      2.00000
     96      -5.0742      2.00000
     97      -4.8656      2.00000
     98      -4.8116      2.00000
     99      -4.7863      2.00000
    100      -4.6906      2.00000
    101      -4.6800      2.00000
    102      -4.6271      2.00000
    103      -4.6247      2.00000
    104      -4.5692      2.00000
    105      -4.5658      2.00000
    106      -4.5122      2.00000
    107      -4.4955      2.00000
    108      -4.4382      2.00000
    109      -4.2514      2.00000
    110      -4.2295      2.00000
    111      -4.1599      2.00000
    112      -4.1442      2.00000
    113      -4.1038      2.00000
    114      -4.0453      2.00000
    115      -4.0243      2.00000
    116      -3.9789      2.00000
    117      -3.6313      2.00000
    118      -3.2890      2.00000
    119      -3.2722      2.00000
    120      -3.1076      2.00000
    121      -2.6449      2.00000
    122      -2.6427      2.00000
    123      -2.5928      2.00000
    124      -2.5399      2.00000
    125      -2.4783      2.00000
    126      -2.4321      2.00000
    127      -2.3999      2.00000
    128      -2.3960      2.00000
    129      -2.3099      2.00000
    130      -2.2709      2.00000
    131      -2.2420      2.00000
    132      -2.2014      2.00000
    133      -2.1938      2.00000
    134      -2.1647      2.00000
    135      -2.1448      2.00000
    136      -2.1205      2.00000
    137      -2.0775      2.00000
    138      -2.0141      2.00000
    139      -1.9759      2.00000
    140      -1.8603      2.00000
    141      -1.8560      2.00000
    142      -1.7268      2.00000
    143      -1.6658      2.00000
    144      -1.6596      2.00000
    145      -1.3641      2.00000
    146      -1.2936      2.00000
    147      -1.2850      2.00000
    148      -1.2709      2.00000
    149      -1.1885      2.00000
    150      -1.1791      2.00000
    151      -1.0909      2.00000
    152      -1.0400      2.00001
    153      -0.9910      2.00012
    154      -0.9060      2.00734
    155      -0.8506      2.03999
    156      -0.8214      2.06525
    157       3.6023      0.00000
    158       3.6730      0.00000
    159       3.7486      0.00000
    160       3.8148      0.00000
    161       3.8471      0.00000
    162       3.8712      0.00000
    163       3.9507      0.00000
    164       3.9859      0.00000
    165       4.0914      0.00000
    166       4.1521      0.00000
    167       4.2190      0.00000
    168       4.3329      0.00000
    169       4.8230      0.00000
    170       5.2866      0.00000
    171       5.2945      0.00000
    172       5.6501      0.00000
    173       6.0308      0.00000
    174       6.0922      0.00000
    175       6.2625      0.00000
    176       6.3018      0.00000
    177       6.5852      0.00000
    178       6.6040      0.00000
    179       6.7461      0.00000
    180       6.8533      0.00000
    181       6.9319      0.00000
    182       7.0513      0.00000
    183       7.1392      0.00000
    184       7.2954      0.00000
    185       7.4435      0.00000
    186       7.5847      0.00000
    187       7.6270      0.00000
    188       7.8723      0.00000
    189       7.9649      0.00000
    190       7.9952      0.00000
    191       8.1635      0.00000
    192       8.1966      0.00000
    193       8.3445      0.00000
    194       8.4194      0.00000
    195       8.4660      0.00000
    196       8.5281      0.00000
    197       8.6292      0.00000
    198       8.7006      0.00000
    199       8.7924      0.00000
    200       8.9026      0.00000
    201       9.0023      0.00000
    202       9.1245      0.00000
    203       9.1617      0.00000
    204       9.2240      0.00000
    205       9.2473      0.00000
    206       9.2976      0.00000
    207       9.3237      0.00000
    208       9.5394      0.00000
    209       9.6530      0.00000
    210       9.7175      0.00000
    211       9.9634      0.00000
    212      10.0161      0.00000
    213      10.0673      0.00000
    214      10.0985      0.00000
    215      10.1424      0.00000
    216      10.1591      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9658      2.00000
      4     -21.9525      2.00000
      5     -21.8797      2.00000
      6     -21.8763      2.00000
      7     -21.8439      2.00000
      8     -21.8357      2.00000
      9     -21.8126      2.00000
     10     -21.8022      2.00000
     11     -21.7862      2.00000
     12     -21.7764      2.00000
     13     -20.0350      2.00000
     14     -20.0326      2.00000
     15     -20.0319      2.00000
     16     -20.0182      2.00000
     17     -19.7782      2.00000
     18     -19.7494      2.00000
     19     -19.6998      2.00000
     20     -19.6828      2.00000
     21     -19.6037      2.00000
     22     -19.6018      2.00000
     23     -19.5480      2.00000
     24     -19.5453      2.00000
     25     -19.5075      2.00000
     26     -19.5013      2.00000
     27     -19.4691      2.00000
     28     -19.4652      2.00000
     29     -14.4658      2.00000
     30     -14.4650      2.00000
     31     -14.4637      2.00000
     32     -14.4459      2.00000
     33      -9.8348      2.00000
     34      -9.8053      2.00000
     35      -9.7556      2.00000
     36      -9.7148      2.00000
     37      -9.6387      2.00000
     38      -9.6263      2.00000
     39      -9.5853      2.00000
     40      -9.5593      2.00000
     41      -9.3854      2.00000
     42      -9.2997      2.00000
     43      -9.2661      2.00000
     44      -9.2209      2.00000
     45      -8.7163      2.00000
     46      -8.7064      2.00000
     47      -8.5827      2.00000
     48      -8.5762      2.00000
     49      -8.4100      2.00000
     50      -8.3576      2.00000
     51      -8.3016      2.00000
     52      -8.2727      2.00000
     53      -8.2094      2.00000
     54      -8.1347      2.00000
     55      -8.1086      2.00000
     56      -7.9868      2.00000
     57      -7.5386      2.00000
     58      -7.5195      2.00000
     59      -7.4928      2.00000
     60      -7.4700      2.00000
     61      -7.3985      2.00000
     62      -7.3756      2.00000
     63      -7.3633      2.00000
     64      -7.3447      2.00000
     65      -7.0974      2.00000
     66      -7.0903      2.00000
     67      -7.0641      2.00000
     68      -7.0451      2.00000
     69      -6.7520      2.00000
     70      -6.6880      2.00000
     71      -6.6768      2.00000
     72      -6.6450      2.00000
     73      -6.5745      2.00000
     74      -6.5542      2.00000
     75      -6.4770      2.00000
     76      -6.4297      2.00000
     77      -6.3228      2.00000
     78      -6.3090      2.00000
     79      -6.2459      2.00000
     80      -6.2022      2.00000
     81      -5.9886      2.00000
     82      -5.9266      2.00000
     83      -5.8112      2.00000
     84      -5.7783      2.00000
     85      -5.6412      2.00000
     86      -5.6086      2.00000
     87      -5.5742      2.00000
     88      -5.5398      2.00000
     89      -5.5038      2.00000
     90      -5.4851      2.00000
     91      -5.4175      2.00000
     92      -5.3664      2.00000
     93      -5.2236      2.00000
     94      -5.1642      2.00000
     95      -5.1189      2.00000
     96      -5.1039      2.00000
     97      -4.8885      2.00000
     98      -4.8304      2.00000
     99      -4.7768      2.00000
    100      -4.7390      2.00000
    101      -4.6971      2.00000
    102      -4.6699      2.00000
    103      -4.6259      2.00000
    104      -4.6134      2.00000
    105      -4.5842      2.00000
    106      -4.5145      2.00000
    107      -4.4633      2.00000
    108      -4.4268      2.00000
    109      -4.2667      2.00000
    110      -4.2490      2.00000
    111      -4.2414      2.00000
    112      -4.2170      2.00000
    113      -4.1155      2.00000
    114      -4.0413      2.00000
    115      -4.0117      2.00000
    116      -3.8823      2.00000
    117      -3.3348      2.00000
    118      -3.1314      2.00000
    119      -2.9357      2.00000
    120      -2.8812      2.00000
    121      -2.8048      2.00000
    122      -2.7649      2.00000
    123      -2.6224      2.00000
    124      -2.5362      2.00000
    125      -2.4788      2.00000
    126      -2.4238      2.00000
    127      -2.3662      2.00000
    128      -2.3342      2.00000
    129      -2.2978      2.00000
    130      -2.2738      2.00000
    131      -2.2437      2.00000
    132      -2.2133      2.00000
    133      -2.1754      2.00000
    134      -2.1132      2.00000
    135      -2.0790      2.00000
    136      -2.0490      2.00000
    137      -2.0138      2.00000
    138      -1.9916      2.00000
    139      -1.9611      2.00000
    140      -1.9288      2.00000
    141      -1.8616      2.00000
    142      -1.8010      2.00000
    143      -1.7552      2.00000
    144      -1.7390      2.00000
    145      -1.4826      2.00000
    146      -1.4483      2.00000
    147      -1.3477      2.00000
    148      -1.2884      2.00000
    149      -1.2339      2.00000
    150      -1.1678      2.00000
    151      -1.1341      2.00000
    152      -1.1036      2.00000
    153      -0.9558      2.00082
    154      -0.8904      2.01287
    155      -0.8305      2.05826
    156      -0.7745      2.02519
    157       3.5956      0.00000
    158       3.6405      0.00000
    159       3.7011      0.00000
    160       3.7613      0.00000
    161       3.8256      0.00000
    162       3.8752      0.00000
    163       3.9048      0.00000
    164       3.9475      0.00000
    165       4.1303      0.00000
    166       4.2142      0.00000
    167       4.2615      0.00000
    168       4.3305      0.00000
    169       5.0676      0.00000
    170       5.4355      0.00000
    171       5.5030      0.00000
    172       5.7126      0.00000
    173       5.8471      0.00000
    174       5.9906      0.00000
    175       6.0467      0.00000
    176       6.1666      0.00000
    177       6.3458      0.00000
    178       6.3967      0.00000
    179       6.4611      0.00000
    180       6.6027      0.00000
    181       7.0556      0.00000
    182       7.1057      0.00000
    183       7.2684      0.00000
    184       7.3404      0.00000
    185       7.6640      0.00000
    186       7.7639      0.00000
    187       7.8530      0.00000
    188       7.9515      0.00000
    189       8.0351      0.00000
    190       8.0697      0.00000
    191       8.1403      0.00000
    192       8.2214      0.00000
    193       8.3415      0.00000
    194       8.3700      0.00000
    195       8.4293      0.00000
    196       8.4792      0.00000
    197       8.6129      0.00000
    198       8.6654      0.00000
    199       8.8263      0.00000
    200       8.9432      0.00000
    201       9.0512      0.00000
    202       9.1145      0.00000
    203       9.1678      0.00000
    204       9.2740      0.00000
    205       9.3035      0.00000
    206       9.4123      0.00000
    207       9.5100      0.00000
    208       9.5725      0.00000
    209       9.6613      0.00000
    210       9.7455      0.00000
    211       9.8130      0.00000
    212       9.8993      0.00000
    213       9.9862      0.00000
    214      10.0273      0.00000
    215      10.1075      0.00000
    216      10.1483      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0390      2.00000
      2     -22.0117      2.00000
      3     -21.9326      2.00000
      4     -21.9311      2.00000
      5     -21.9016      2.00000
      6     -21.8945      2.00000
      7     -21.8301      2.00000
      8     -21.8239      2.00000
      9     -21.8076      2.00000
     10     -21.8002      2.00000
     11     -21.7898      2.00000
     12     -21.7749      2.00000
     13     -20.0356      2.00000
     14     -20.0328      2.00000
     15     -20.0319      2.00000
     16     -20.0182      2.00000
     17     -19.8131      2.00000
     18     -19.7782      2.00000
     19     -19.6559      2.00000
     20     -19.6464      2.00000
     21     -19.6380      2.00000
     22     -19.6334      2.00000
     23     -19.5345      2.00000
     24     -19.5311      2.00000
     25     -19.4995      2.00000
     26     -19.4796      2.00000
     27     -19.4744      2.00000
     28     -19.4717      2.00000
     29     -14.4669      2.00000
     30     -14.4652      2.00000
     31     -14.4629      2.00000
     32     -14.4459      2.00000
     33      -9.8449      2.00000
     34      -9.7941      2.00000
     35      -9.7736      2.00000
     36      -9.7057      2.00000
     37      -9.6748      2.00000
     38      -9.6382      2.00000
     39      -9.5736      2.00000
     40      -9.5265      2.00000
     41      -9.4225      2.00000
     42      -9.2925      2.00000
     43      -9.2457      2.00000
     44      -9.2047      2.00000
     45      -8.7068      2.00000
     46      -8.6960      2.00000
     47      -8.5773      2.00000
     48      -8.5730      2.00000
     49      -8.4439      2.00000
     50      -8.4278      2.00000
     51      -8.2637      2.00000
     52      -8.2542      2.00000
     53      -8.2067      2.00000
     54      -8.1817      2.00000
     55      -8.0536      2.00000
     56      -7.9376      2.00000
     57      -7.5542      2.00000
     58      -7.5184      2.00000
     59      -7.4889      2.00000
     60      -7.4619      2.00000
     61      -7.4228      2.00000
     62      -7.3791      2.00000
     63      -7.3585      2.00000
     64      -7.3425      2.00000
     65      -7.1005      2.00000
     66      -7.0938      2.00000
     67      -7.0717      2.00000
     68      -7.0316      2.00000
     69      -6.7310      2.00000
     70      -6.6752      2.00000
     71      -6.6711      2.00000
     72      -6.6215      2.00000
     73      -6.5950      2.00000
     74      -6.5826      2.00000
     75      -6.4889      2.00000
     76      -6.4871      2.00000
     77      -6.3048      2.00000
     78      -6.3010      2.00000
     79      -6.2252      2.00000
     80      -6.2192      2.00000
     81      -6.0023      2.00000
     82      -5.9203      2.00000
     83      -5.7786      2.00000
     84      -5.7515      2.00000
     85      -5.6537      2.00000
     86      -5.5926      2.00000
     87      -5.5795      2.00000
     88      -5.5474      2.00000
     89      -5.5114      2.00000
     90      -5.4619      2.00000
     91      -5.4118      2.00000
     92      -5.3736      2.00000
     93      -5.2120      2.00000
     94      -5.1961      2.00000
     95      -5.0996      2.00000
     96      -5.0971      2.00000
     97      -4.8526      2.00000
     98      -4.8309      2.00000
     99      -4.7717      2.00000
    100      -4.7240      2.00000
    101      -4.6767      2.00000
    102      -4.6634      2.00000
    103      -4.6131      2.00000
    104      -4.5619      2.00000
    105      -4.5486      2.00000
    106      -4.5131      2.00000
    107      -4.4859      2.00000
    108      -4.4498      2.00000
    109      -4.2623      2.00000
    110      -4.2413      2.00000
    111      -4.2068      2.00000
    112      -4.2032      2.00000
    113      -4.1604      2.00000
    114      -4.0611      2.00000
    115      -4.0591      2.00000
    116      -4.0027      2.00000
    117      -3.4912      2.00000
    118      -3.2130      2.00000
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    120      -2.9922      2.00000
    121      -2.6188      2.00000
    122      -2.6130      2.00000
    123      -2.5437      2.00000
    124      -2.5340      2.00000
    125      -2.4474      2.00000
    126      -2.4240      2.00000
    127      -2.4098      2.00000
    128      -2.3032      2.00000
    129      -2.3025      2.00000
    130      -2.2641      2.00000
    131      -2.2500      2.00000
    132      -2.1949      2.00000
    133      -2.1840      2.00000
    134      -2.1647      2.00000
    135      -2.1174      2.00000
    136      -2.1052      2.00000
    137      -2.0181      2.00000
    138      -2.0171      2.00000
    139      -1.9468      2.00000
    140      -1.9216      2.00000
    141      -1.8360      2.00000
    142      -1.8181      2.00000
    143      -1.7749      2.00000
    144      -1.7220      2.00000
    145      -1.4768      2.00000
    146      -1.4473      2.00000
    147      -1.2749      2.00000
    148      -1.2673      2.00000
    149      -1.1779      2.00000
    150      -1.1449      2.00000
    151      -1.0647      2.00000
    152      -1.0278      2.00001
    153      -1.0056      2.00005
    154      -0.8851      2.01535
    155      -0.8642      2.02862
    156      -0.8223      2.06463
    157       3.5484      0.00000
    158       3.5730      0.00000
    159       3.7209      0.00000
    160       3.7598      0.00000
    161       3.8014      0.00000
    162       3.8599      0.00000
    163       3.9230      0.00000
    164       3.9591      0.00000
    165       4.1960      0.00000
    166       4.2067      0.00000
    167       4.2893      0.00000
    168       4.3667      0.00000
    169       4.9103      0.00000
    170       5.3494      0.00000
    171       5.5833      0.00000
    172       5.7690      0.00000
    173       6.0284      0.00000
    174       6.1437      0.00000
    175       6.1571      0.00000
    176       6.3172      0.00000
    177       6.3361      0.00000
    178       6.4100      0.00000
    179       6.5737      0.00000
    180       6.7110      0.00000
    181       6.9479      0.00000
    182       6.9756      0.00000
    183       7.1229      0.00000
    184       7.1965      0.00000
    185       7.6621      0.00000
    186       7.6806      0.00000
    187       7.8113      0.00000
    188       7.9209      0.00000
    189       7.9329      0.00000
    190       8.0567      0.00000
    191       8.0915      0.00000
    192       8.1281      0.00000
    193       8.2223      0.00000
    194       8.2396      0.00000
    195       8.3945      0.00000
    196       8.5072      0.00000
    197       8.5411      0.00000
    198       8.6683      0.00000
    199       8.8134      0.00000
    200       8.8975      0.00000
    201       8.9016      0.00000
    202       9.0841      0.00000
    203       9.1810      0.00000
    204       9.2046      0.00000
    205       9.2530      0.00000
    206       9.4715      0.00000
    207       9.5522      0.00000
    208       9.6825      0.00000
    209       9.7510      0.00000
    210       9.8021      0.00000
    211       9.8824      0.00000
    212       9.9217      0.00000
    213       9.9908      0.00000
    214      10.0850      0.00000
    215      10.1235      0.00000
    216      10.2169      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9658      2.00000
      4     -21.9525      2.00000
      5     -21.8787      2.00000
      6     -21.8773      2.00000
      7     -21.8430      2.00000
      8     -21.8366      2.00000
      9     -21.8130      2.00000
     10     -21.8016      2.00000
     11     -21.7857      2.00000
     12     -21.7769      2.00000
     13     -20.0346      2.00000
     14     -20.0328      2.00000
     15     -20.0321      2.00000
     16     -20.0182      2.00000
     17     -19.7782      2.00000
     18     -19.7495      2.00000
     19     -19.6998      2.00000
     20     -19.6828      2.00000
     21     -19.6036      2.00000
     22     -19.6019      2.00000
     23     -19.5478      2.00000
     24     -19.5455      2.00000
     25     -19.5075      2.00000
     26     -19.5013      2.00000
     27     -19.4691      2.00000
     28     -19.4652      2.00000
     29     -14.4658      2.00000
     30     -14.4649      2.00000
     31     -14.4637      2.00000
     32     -14.4459      2.00000
     33      -9.8352      2.00000
     34      -9.8049      2.00000
     35      -9.7551      2.00000
     36      -9.7152      2.00000
     37      -9.6383      2.00000
     38      -9.6266      2.00000
     39      -9.5857      2.00000
     40      -9.5593      2.00000
     41      -9.3852      2.00000
     42      -9.2998      2.00000
     43      -9.2661      2.00000
     44      -9.2209      2.00000
     45      -8.7165      2.00000
     46      -8.7064      2.00000
     47      -8.5821      2.00000
     48      -8.5762      2.00000
     49      -8.4108      2.00000
     50      -8.3562      2.00000
     51      -8.3000      2.00000
     52      -8.2759      2.00000
     53      -8.2103      2.00000
     54      -8.1294      2.00000
     55      -8.1123      2.00000
     56      -7.9866      2.00000
     57      -7.5388      2.00000
     58      -7.5194      2.00000
     59      -7.4929      2.00000
     60      -7.4699      2.00000
     61      -7.3988      2.00000
     62      -7.3755      2.00000
     63      -7.3631      2.00000
     64      -7.3448      2.00000
     65      -7.0926      2.00000
     66      -7.0876      2.00000
     67      -7.0755      2.00000
     68      -7.0408      2.00000
     69      -6.7525      2.00000
     70      -6.6874      2.00000
     71      -6.6782      2.00000
     72      -6.6441      2.00000
     73      -6.5743      2.00000
     74      -6.5546      2.00000
     75      -6.4769      2.00000
     76      -6.4297      2.00000
     77      -6.3228      2.00000
     78      -6.3094      2.00000
     79      -6.2451      2.00000
     80      -6.2024      2.00000
     81      -5.9887      2.00000
     82      -5.9264      2.00000
     83      -5.8111      2.00000
     84      -5.7785      2.00000
     85      -5.6411      2.00000
     86      -5.6083      2.00000
     87      -5.5741      2.00000
     88      -5.5397      2.00000
     89      -5.5039      2.00000
     90      -5.4858      2.00000
     91      -5.4176      2.00000
     92      -5.3659      2.00000
     93      -5.2239      2.00000
     94      -5.1637      2.00000
     95      -5.1189      2.00000
     96      -5.1044      2.00000
     97      -4.8883      2.00000
     98      -4.8305      2.00000
     99      -4.7765      2.00000
    100      -4.7391      2.00000
    101      -4.6973      2.00000
    102      -4.6698      2.00000
    103      -4.6259      2.00000
    104      -4.6135      2.00000
    105      -4.5841      2.00000
    106      -4.5145      2.00000
    107      -4.4633      2.00000
    108      -4.4268      2.00000
    109      -4.2665      2.00000
    110      -4.2487      2.00000
    111      -4.2415      2.00000
    112      -4.2172      2.00000
    113      -4.1156      2.00000
    114      -4.0414      2.00000
    115      -4.0117      2.00000
    116      -3.8824      2.00000
    117      -3.3348      2.00000
    118      -3.1312      2.00000
    119      -2.9359      2.00000
    120      -2.8813      2.00000
    121      -2.8047      2.00000
    122      -2.7646      2.00000
    123      -2.6227      2.00000
    124      -2.5358      2.00000
    125      -2.4790      2.00000
    126      -2.4237      2.00000
    127      -2.3666      2.00000
    128      -2.3340      2.00000
    129      -2.2984      2.00000
    130      -2.2741      2.00000
    131      -2.2439      2.00000
    132      -2.2127      2.00000
    133      -2.1748      2.00000
    134      -2.1131      2.00000
    135      -2.0788      2.00000
    136      -2.0491      2.00000
    137      -2.0137      2.00000
    138      -1.9912      2.00000
    139      -1.9616      2.00000
    140      -1.9289      2.00000
    141      -1.8618      2.00000
    142      -1.8010      2.00000
    143      -1.7550      2.00000
    144      -1.7393      2.00000
    145      -1.4824      2.00000
    146      -1.4484      2.00000
    147      -1.3480      2.00000
    148      -1.2883      2.00000
    149      -1.2337      2.00000
    150      -1.1694      2.00000
    151      -1.1323      2.00000
    152      -1.1037      2.00000
    153      -0.9559      2.00082
    154      -0.8911      2.01256
    155      -0.8303      2.05844
    156      -0.7743      2.02438
    157       3.5955      0.00000
    158       3.6405      0.00000
    159       3.7011      0.00000
    160       3.7616      0.00000
    161       3.8256      0.00000
    162       3.8752      0.00000
    163       3.9046      0.00000
    164       3.9475      0.00000
    165       4.1301      0.00000
    166       4.2142      0.00000
    167       4.2620      0.00000
    168       4.3302      0.00000
    169       5.0676      0.00000
    170       5.4356      0.00000
    171       5.5033      0.00000
    172       5.7122      0.00000
    173       5.8471      0.00000
    174       5.9916      0.00000
    175       6.0465      0.00000
    176       6.1659      0.00000
    177       6.3449      0.00000
    178       6.3967      0.00000
    179       6.4610      0.00000
    180       6.6044      0.00000
    181       7.0560      0.00000
    182       7.1053      0.00000
    183       7.2685      0.00000
    184       7.3394      0.00000
    185       7.6644      0.00000
    186       7.7632      0.00000
    187       7.8529      0.00000
    188       7.9513      0.00000
    189       8.0366      0.00000
    190       8.0693      0.00000
    191       8.1406      0.00000
    192       8.2206      0.00000
    193       8.3423      0.00000
    194       8.3699      0.00000
    195       8.4289      0.00000
    196       8.4791      0.00000
    197       8.6131      0.00000
    198       8.6656      0.00000
    199       8.8256      0.00000
    200       8.9441      0.00000
    201       9.0513      0.00000
    202       9.1141      0.00000
    203       9.1680      0.00000
    204       9.2758      0.00000
    205       9.3041      0.00000
    206       9.4098      0.00000
    207       9.5102      0.00000
    208       9.5719      0.00000
    209       9.6612      0.00000
    210       9.7464      0.00000
    211       9.8116      0.00000
    212       9.8949      0.00000
    213       9.9866      0.00000
    214      10.0327      0.00000
    215      10.1072      0.00000
    216      10.1503      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9936      2.00000
      3     -21.9662      2.00000
      4     -21.9524      2.00000
      5     -21.8796      2.00000
      6     -21.8764      2.00000
      7     -21.8435      2.00000
      8     -21.8359      2.00000
      9     -21.8128      2.00000
     10     -21.8021      2.00000
     11     -21.7861      2.00000
     12     -21.7765      2.00000
     13     -20.0347      2.00000
     14     -20.0330      2.00000
     15     -20.0320      2.00000
     16     -20.0181      2.00000
     17     -19.7783      2.00000
     18     -19.7492      2.00000
     19     -19.7002      2.00000
     20     -19.6826      2.00000
     21     -19.6036      2.00000
     22     -19.6021      2.00000
     23     -19.5477      2.00000
     24     -19.5454      2.00000
     25     -19.5065      2.00000
     26     -19.5024      2.00000
     27     -19.4701      2.00000
     28     -19.4642      2.00000
     29     -14.4658      2.00000
     30     -14.4649      2.00000
     31     -14.4637      2.00000
     32     -14.4459      2.00000
     33      -9.8352      2.00000
     34      -9.8049      2.00000
     35      -9.7550      2.00000
     36      -9.7153      2.00000
     37      -9.6384      2.00000
     38      -9.6266      2.00000
     39      -9.5854      2.00000
     40      -9.5594      2.00000
     41      -9.3852      2.00000
     42      -9.2991      2.00000
     43      -9.2668      2.00000
     44      -9.2208      2.00000
     45      -8.7180      2.00000
     46      -8.7048      2.00000
     47      -8.5846      2.00000
     48      -8.5737      2.00000
     49      -8.4095      2.00000
     50      -8.3599      2.00000
     51      -8.2986      2.00000
     52      -8.2759      2.00000
     53      -8.2048      2.00000
     54      -8.1350      2.00000
     55      -8.1130      2.00000
     56      -7.9852      2.00000
     57      -7.5387      2.00000
     58      -7.5194      2.00000
     59      -7.4931      2.00000
     60      -7.4696      2.00000
     61      -7.3989      2.00000
     62      -7.3758      2.00000
     63      -7.3627      2.00000
     64      -7.3446      2.00000
     65      -7.0958      2.00000
     66      -7.0866      2.00000
     67      -7.0757      2.00000
     68      -7.0387      2.00000
     69      -6.7520      2.00000
     70      -6.6885      2.00000
     71      -6.6777      2.00000
     72      -6.6444      2.00000
     73      -6.5744      2.00000
     74      -6.5535      2.00000
     75      -6.4768      2.00000
     76      -6.4296      2.00000
     77      -6.3230      2.00000
     78      -6.3101      2.00000
     79      -6.2455      2.00000
     80      -6.2019      2.00000
     81      -5.9886      2.00000
     82      -5.9265      2.00000
     83      -5.8113      2.00000
     84      -5.7785      2.00000
     85      -5.6408      2.00000
     86      -5.6086      2.00000
     87      -5.5739      2.00000
     88      -5.5398      2.00000
     89      -5.5041      2.00000
     90      -5.4856      2.00000
     91      -5.4176      2.00000
     92      -5.3659      2.00000
     93      -5.2234      2.00000
     94      -5.1637      2.00000
     95      -5.1189      2.00000
     96      -5.1043      2.00000
     97      -4.8885      2.00000
     98      -4.8304      2.00000
     99      -4.7768      2.00000
    100      -4.7388      2.00000
    101      -4.6973      2.00000
    102      -4.6700      2.00000
    103      -4.6257      2.00000
    104      -4.6137      2.00000
    105      -4.5842      2.00000
    106      -4.5144      2.00000
    107      -4.4633      2.00000
    108      -4.4267      2.00000
    109      -4.2665      2.00000
    110      -4.2488      2.00000
    111      -4.2415      2.00000
    112      -4.2174      2.00000
    113      -4.1155      2.00000
    114      -4.0414      2.00000
    115      -4.0116      2.00000
    116      -3.8822      2.00000
    117      -3.3351      2.00000
    118      -3.1313      2.00000
    119      -2.9357      2.00000
    120      -2.8812      2.00000
    121      -2.8045      2.00000
    122      -2.7642      2.00000
    123      -2.6227      2.00000
    124      -2.5360      2.00000
    125      -2.4787      2.00000
    126      -2.4235      2.00000
    127      -2.3667      2.00000
    128      -2.3343      2.00000
    129      -2.2981      2.00000
    130      -2.2737      2.00000
    131      -2.2437      2.00000
    132      -2.2134      2.00000
    133      -2.1750      2.00000
    134      -2.1133      2.00000
    135      -2.0786      2.00000
    136      -2.0492      2.00000
    137      -2.0138      2.00000
    138      -1.9918      2.00000
    139      -1.9613      2.00000
    140      -1.9287      2.00000
    141      -1.8619      2.00000
    142      -1.8006      2.00000
    143      -1.7553      2.00000
    144      -1.7388      2.00000
    145      -1.4829      2.00000
    146      -1.4479      2.00000
    147      -1.3480      2.00000
    148      -1.2879      2.00000
    149      -1.2333      2.00000
    150      -1.1695      2.00000
    151      -1.1330      2.00000
    152      -1.1049      2.00000
    153      -0.9548      2.00086
    154      -0.8922      2.01209
    155      -0.8288      2.05969
    156      -0.7747      2.02584
    157       3.5952      0.00000
    158       3.6405      0.00000
    159       3.7018      0.00000
    160       3.7612      0.00000
    161       3.8252      0.00000
    162       3.8755      0.00000
    163       3.9049      0.00000
    164       3.9472      0.00000
    165       4.1298      0.00000
    166       4.2144      0.00000
    167       4.2620      0.00000
    168       4.3302      0.00000
    169       5.0678      0.00000
    170       5.4352      0.00000
    171       5.5032      0.00000
    172       5.7118      0.00000
    173       5.8474      0.00000
    174       5.9910      0.00000
    175       6.0473      0.00000
    176       6.1671      0.00000
    177       6.3453      0.00000
    178       6.3958      0.00000
    179       6.4609      0.00000
    180       6.6034      0.00000
    181       7.0554      0.00000
    182       7.1064      0.00000
    183       7.2684      0.00000
    184       7.3396      0.00000
    185       7.6655      0.00000
    186       7.7622      0.00000
    187       7.8532      0.00000
    188       7.9514      0.00000
    189       8.0367      0.00000
    190       8.0693      0.00000
    191       8.1398      0.00000
    192       8.2204      0.00000
    193       8.3418      0.00000
    194       8.3694      0.00000
    195       8.4291      0.00000
    196       8.4793      0.00000
    197       8.6146      0.00000
    198       8.6653      0.00000
    199       8.8261      0.00000
    200       8.9435      0.00000
    201       9.0520      0.00000
    202       9.1123      0.00000
    203       9.1665      0.00000
    204       9.2754      0.00000
    205       9.3039      0.00000
    206       9.4122      0.00000
    207       9.5096      0.00000
    208       9.5725      0.00000
    209       9.6618      0.00000
    210       9.7453      0.00000
    211       9.8126      0.00000
    212       9.8989      0.00000
    213       9.9859      0.00000
    214      10.0333      0.00000
    215      10.1038      0.00000
    216      10.1497      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.843   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.843  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.512  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.030   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.030  -9.406   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.099  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.908
 total augmentation occupancy for first ion, spin component:           1
  2.764   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.165   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.165   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.581
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.578   0.081   0.000   0.659
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.754   0.000   3.970
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.938 131.260  39.663 249.861

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.77
    STRESS:  cpu time    7.54: real time    7.54
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.95474 -2965.18152 -3819.26829     0.12203     0.03179     0.03295
  Hartree  3196.32390  3660.94245  3275.08482     0.06193     0.09271     0.00689
  E(xc)   -1437.38739 -1434.98635 -1436.86372    -0.00027     0.00127    -0.00033
  Local   -3194.74127 -4499.86220 -3309.43960    -0.17305    -0.21379    -0.01976
  n-local  -948.32782  -979.36643  -965.21544    -0.00264     0.00944    -0.00217
  augment   313.69260   319.29508   317.86593    -0.00008    -0.00048    -0.00033
  Kinetic  5261.11061  5254.04669  5293.37182     0.00294    -0.01382    -0.01386
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.90964     0.08146     0.72927     0.01086    -0.09287     0.00339
  in kB       1.90724     0.17079     1.52905     0.02277    -0.19471     0.00710
  external pressure =        1.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.175E-02 0.120E-03 -.167E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.668E-03 0.225E-03 0.218E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.415E-03 0.121E-03 -.186E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.616E-03 0.133E-03 0.200E-02
   0.833E+02 -.986E+02 -.105E+03   -.122E+03 0.911E+02 0.117E+03   0.391E+02 0.750E+01 -.117E+02   -.683E-03 -.359E-02 -.239E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.538E-03 0.646E-03 0.232E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.128E-02 -.111E-02 -.197E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.378E-03 0.573E-03 0.176E-02
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.276E-03 0.267E-03 -.118E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.832E-03 -.986E-03 0.108E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.194E-03 0.118E-02 -.179E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.113E-02 -.112E-02 0.168E-02
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.670E-03 0.560E-03 -.126E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.116E-02 -.605E-03 0.133E-02
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.870E-03 0.110E-03 -.165E-02
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.123E-02 -.692E-03 0.142E-02
   -.820E+02 -.160E+03 -.484E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.179E-02 0.437E-03 -.159E-02
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.244E-03 -.336E-03 0.174E-02
   -.820E+02 0.160E+03 -.483E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.123E-02 0.267E-02 -.210E-02
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.291E-03 -.142E-03 0.177E-02
   0.996E+01 -.161E+03 0.414E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.338E+02   -.544E-03 0.578E-03 0.491E-03
   -.995E+01 0.161E+03 0.414E+01   0.198E+02 -.185E+03 0.297E+02   -.984E+01 0.245E+02 -.338E+02   -.411E-03 -.404E-03 -.327E-03
   0.995E+01 0.161E+03 0.414E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.338E+02   0.501E-03 0.177E-02 0.849E-03
   -.996E+01 -.161E+03 0.414E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   0.320E-03 0.133E-03 -.259E-03
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.440E+01 0.494E+01 0.395E+01   0.518E-03 -.566E-03 -.941E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.597E-03 0.486E-03 0.144E-02
   -.587E+02 -.811E+02 0.410E+02   0.631E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.481E-03 -.822E-03 -.139E-02
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.494E+01 0.395E+01   0.529E-03 0.406E-03 0.130E-02
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   0.399E-03 0.474E-03 -.110E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.679E-03 -.615E-03 0.124E-02
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.456E-03 0.599E-03 -.169E-02
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.822E-03 -.484E-03 0.112E-02
   -.271E+02 0.110E+03 -.468E+01   0.274E+02 -.118E+03 0.453E+01   -.289E+00 0.777E+01 0.151E+00   -.107E-02 -.171E-04 -.428E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.290E+00 -.777E+01 0.151E+00   -.759E-04 -.153E-03 0.510E-03
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.289E+00 -.777E+01 0.151E+00   0.592E-03 0.115E-02 -.642E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.290E+00 0.777E+01 0.151E+00   0.620E-04 0.186E-03 0.537E-03
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.316E+01 0.372E+01 0.292E+01   0.171E-03 -.173E-03 -.292E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.130E-03 0.131E-03 0.309E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.323E-04 -.318E-03 -.408E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.187E-03 0.150E-03 0.426E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.302E-03 0.164E-03 -.411E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.125E-03 -.125E-03 0.393E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.186E-03 0.260E-03 -.450E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.140E-03 -.986E-04 0.344E-03
   -.709E+01 0.548E+02 -.744E+00   0.740E+01 -.604E+02 0.646E+00   -.312E+00 0.569E+01 0.946E-01   -.328E-03 -.180E-03 -.153E-03
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   -.270E-04 -.417E-04 0.111E-03
   -.709E+01 -.547E+02 -.748E+00   0.740E+01 0.604E+02 0.651E+00   -.312E+00 -.569E+01 0.943E-01   0.225E-03 0.107E-03 -.304E-03
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   0.247E-04 0.111E-03 0.658E-04
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.337E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.322E-03 0.262E-03 0.195E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.301E-04 -.172E-03 0.236E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.201E-03 0.241E-03 -.161E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.348E-04 -.209E-04 0.220E-03
   0.376E+01 0.241E+02 0.298E+02   -.306E+01 -.286E+02 -.343E+02   -.708E+00 0.459E+01 0.468E+01   0.430E-03 -.861E-03 -.398E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.275E-04 0.572E-04 0.242E-03
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.193E-03 -.591E-05 -.234E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.248E-04 0.498E-04 0.213E-03
   -.389E+02 0.792E+00 -.191E+02   0.436E+02 -.178E+01 0.236E+02   -.472E+01 0.995E+00 -.457E+01   0.958E-04 -.741E-04 0.182E-04
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.379E-04 -.816E-04 -.457E-04
   -.389E+02 -.800E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.218E-03 0.501E-04 -.772E-05
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.334E-04 0.537E-04 0.717E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.831E+00 -.615E+01 -.346E+01   0.140E-03 0.593E-03 0.386E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.990E-04 -.164E-03 -.869E-05
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.652E-04 0.207E-03 0.234E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.843E-04 -.234E-04 -.299E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.299E-03 -.609E-03 0.391E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.134E-03 -.342E-04 -.202E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.601E-05 -.587E-04 -.297E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.100E-03 0.126E-03 -.857E-04
   -.512E+02 0.431E+00 0.468E+02   0.562E+02 -.974E-01 -.500E+02   -.496E+01 -.470E+00 0.305E+01   0.177E-02 0.136E-02 0.519E-02
   0.511E+02 -.349E+00 0.463E+02   -.561E+02 -.111E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.207E-04 -.327E-03 0.763E-03
   -.511E+02 -.343E+00 0.463E+02   0.561E+02 -.119E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   -.799E-03 0.500E-03 -.579E-03
   0.511E+02 0.348E+00 0.463E+02   -.561E+02 0.112E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.788E-04 0.153E-03 0.767E-03
   0.140E+03 0.201E+02 0.406E+01   -.168E+03 -.250E+02 -.197E+02   0.275E+02 0.498E+01 0.156E+02   0.357E-02 -.260E-03 -.407E-03
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.558E-03 -.332E-03 0.259E-03
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.127E-03 0.509E-03 -.400E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.265E-03 0.276E-03 0.212E-03
   -.310E+02 0.554E+01 -.111E+01   0.304E+02 -.568E+01 0.993E+00   0.637E+00 0.143E+00 0.117E+00   -.248E-02 -.113E-02 -.357E-02
   0.310E+02 -.555E+01 -.111E+01   -.304E+02 0.570E+01 0.988E+00   -.640E+00 -.145E+00 0.117E+00   0.528E-03 -.175E-03 0.393E-02
   -.310E+02 -.552E+01 -.109E+01   0.303E+02 0.564E+01 0.968E+00   0.651E+00 -.129E+00 0.120E+00   0.584E-03 0.176E-02 -.417E-02
   0.310E+02 0.556E+01 -.112E+01   -.304E+02 -.570E+01 0.996E+00   -.642E+00 0.145E+00 0.117E+00   -.941E-03 -.775E-04 0.504E-02
 -----------------------------------------------------------------------------------------------
   0.248E-01 -.103E-01 -.871E+02   -.274E-12 -.409E-12 -.355E-14   -.250E-01 0.754E-02 0.869E+02   0.118E-02 0.297E-02 0.797E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.010051     -0.006664      0.000032
      5.85174      4.41008      7.77832         0.008372     -0.000968      0.003181
      7.23227      0.58482      2.05292        -0.007547     -0.000550      0.002879
      1.49040      7.06570      7.77832         0.008394      0.001076      0.002467
      1.17849      1.78907      2.03720        -0.009723      0.008405      0.010674
      7.54419      5.86146      7.76259         0.001991     -0.006361      0.002958
      5.53982      2.03619      2.03720        -0.001870     -0.006781      0.002818
      3.18285      5.61433      7.76259         0.002346      0.006611      0.001994
      3.88750      5.58035      0.47905        -0.002077      0.001375     -0.001614
      4.83517      2.07017      6.20445         0.001241     -0.001395     -0.001125
      8.24884      5.89543      0.47905        -0.001290     -0.000993     -0.000935
      0.47384      1.75509      6.20445         0.001586      0.000274     -0.001747
      2.19921      7.04183      0.44383         0.002490      0.000996     -0.001018
      6.52346      0.60869      6.16923        -0.003041      0.000139     -0.000845
      6.56055      4.43396      0.44383         0.002950      0.000223     -0.000479
      2.16213      3.21657      6.16923        -0.002126     -0.001790      0.000890
      4.95944      4.93485      3.06032         0.001613     -0.004480     -0.005664
      3.76324      2.71567      8.78572        -0.001901      0.004503     -0.006379
      0.59810      6.54093      3.06032         0.002018      0.006473     -0.005424
      8.12457      1.10959      8.78572        -0.001878     -0.004552     -0.005695
      4.40000      4.87738      5.22096        -0.000039     -0.006270      0.002336
      4.32268      2.77314     10.94636        -0.000139      0.005947      0.002903
      0.03866      6.59841      5.22096         0.000428      0.007583      0.002604
      8.68401      1.05212     10.94636         0.000599     -0.005769      0.002651
      2.37244      2.12406      1.73943         0.026563     -0.006196     -0.014718
      6.35023      5.52646      7.46483        -0.014816      0.016707     -0.014265
      6.73378      1.70120      1.73943         0.013717      0.016789     -0.013645
      1.98889      5.94933      7.46483        -0.015077     -0.017101     -0.014644
      2.81168      6.04831      0.95156        -0.005035     -0.008050      0.013868
      5.91099      1.60222      6.67695         0.005625      0.007801      0.013437
      7.17302      5.42748      0.95156        -0.005134      0.007042      0.013123
      1.54966      2.22304      6.67695         0.006470     -0.006627      0.013483
      4.70718      4.30298      4.13649        -0.000650      0.014536      0.005255
      4.01549      3.34754      9.86189         0.000720     -0.014408      0.005034
      0.34584      7.17281      4.13649        -0.001006     -0.015629      0.005359
      8.37683      0.47772      9.86189         0.000623      0.014086      0.004568
      2.98832      1.39735      1.17067        -0.002823      0.001826      0.000853
      5.73435      6.25318      6.89606         0.000997     -0.002262      0.001088
      7.34966      2.42791      1.17067        -0.001152     -0.001938      0.001038
      1.37301      5.22261      6.89606         0.001017      0.002182      0.000949
      2.37727      5.57205      1.85315         0.000051      0.001059     -0.000499
      6.34540      2.07847      7.57855        -0.000328     -0.001140     -0.000568
      6.73861      5.90374      1.85315         0.000301     -0.001237     -0.000537
      1.98406      1.74679      7.57855        -0.000399      0.001041     -0.000411
      4.76269      3.19589      4.11436        -0.000178      0.000993     -0.001230
      3.95998      4.45464      9.83976         0.000211     -0.000924     -0.001191
      0.40136      0.62937      4.11436        -0.000462     -0.001018     -0.000624
      8.32132      7.02115      9.83976         0.000181      0.000956     -0.001146
      0.71609      4.85159      3.46300         0.000024     -0.011156     -0.012579
      8.00658      2.79893      9.18840         0.000754     -0.002246      0.001358
      5.07743      6.62420      3.46300        -0.000730     -0.002622      0.001371
      3.64524      1.02633      9.18840         0.000723      0.002421      0.001348
      0.74117      3.14497      3.13074        -0.010471      0.136357      0.096773
      7.98150      4.49805      8.85614         0.002897     -0.007695      0.007897
      5.10251      0.67279      3.13074        -0.002729     -0.007535      0.007902
      3.62016      6.97773      8.85614         0.002835      0.007615      0.007880
      1.38574      3.72703      4.60455        -0.005917      0.008386     -0.005263
      7.33694      3.92350     10.32994         0.002665     -0.002606     -0.006808
      5.74708      0.09823      4.60455        -0.002724     -0.002712     -0.006956
      2.97560      7.55229     10.32994         0.002725      0.002622     -0.007050
      7.95018      4.68042      4.99747         0.002238     -0.005237     -0.000069
      0.77249      2.97011     10.72287        -0.003702      0.003957     -0.001748
      3.58884      6.79537      4.99747         0.003493      0.003658     -0.001649
      5.13383      0.85515     10.72287        -0.003584     -0.003829     -0.001611
      8.13240      3.03149      5.17369        -0.001172      0.008559     -0.003622
      0.59027      4.61903     10.89909         0.000538     -0.006743     -0.003695
      3.77106      0.79377      5.17369        -0.000679     -0.006697     -0.003813
      4.95161      6.85675     10.89909         0.000628      0.006726     -0.003834
      0.63090      3.88174      3.88237         0.023007     -0.134753     -0.094502
      8.09177      3.76879      9.60776        -0.009200      0.005255     -0.001469
      4.99224      7.59405      3.88237         0.009150      0.005354     -0.001504
      3.73043      0.05648      9.60776        -0.009376     -0.005361     -0.001231
      8.04581      3.79255      4.47702        -0.013164      0.001452      0.009426
      0.67686      3.85797     10.20242         0.010642      0.004120      0.003503
      3.68447      0.03271      4.47702        -0.010451      0.004369      0.003559
      5.03820      7.61781     10.20242         0.010811     -0.004171      0.003066
      4.72373      3.82033      1.26521         0.001776      0.001339     -0.001939
      3.99894      3.83020      6.99060        -0.001106     -0.000744     -0.001985
      0.36239      0.00493      1.26521        -0.001228     -0.004325     -0.002707
      8.36028      7.64559      6.99060        -0.000438      0.000726     -0.002085
 -----------------------------------------------------------------------------------
    total drift:                                0.000913      0.000238     -0.158121


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62137922 eV

  energy  without entropy=     -482.63874517  energy(sigma->0) =     -482.62716787

 d Force =-0.8678697E-04[-0.205E-02, 0.187E-02]  d Energy =-0.1045359E-03 0.177E-04
 d Force = 0.4347275E+00[ 0.428E+00, 0.441E+00]  d Ewald  = 0.4347472E+00-0.197E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  47/ 66
  Displacement:        2/  2
  Total:              94/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.89: real time    0.89
     LOOP+:  cpu time   40.79: real time   40.95


----------------------------------------- Iteration   96(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.36: real time    5.36
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.44: real time    5.45

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) :-0.1192425E-03  (-0.3272290E-02)
 number of electron     312.0020652 magnetization 
 augmentation part       51.5879059 magnetization 

 Broyden mixing:
  rms(total) = 0.90248E-02    rms(broyden)= 0.90199E-02
  rms(prec ) = 0.10166E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.83990266
  -Hartree energ DENC   =    -10132.51417339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33798752
  PAW double counting   =     28140.21068389   -28901.34901489
  entropy T*S    EENTRO =         0.01723558
  eigenvalues    EBANDS =     -2544.87351267
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62149813 eV

  energy without entropy =     -482.63873371  energy(sigma->0) =     -482.62724332


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   96(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.57: real time    5.58
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.65: real time    5.66

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) : 0.4399215E-04  (-0.6406330E-04)
 number of electron     312.0020652 magnetization 
 augmentation part       51.5875539 magnetization 

 Broyden mixing:
  rms(total) = 0.48403E-02    rms(broyden)= 0.48387E-02
  rms(prec ) = 0.54211E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5728
  1.5728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.83990266
  -Hartree energ DENC   =    -10132.63243161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34460891
  PAW double counting   =     28141.74020887   -28902.88244198
  entropy T*S    EENTRO =         0.01718924
  eigenvalues    EBANDS =     -2544.75788338
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62145414 eV

  energy without entropy =     -482.63864338  energy(sigma->0) =     -482.62718388


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   96(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.43: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.54

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.1853240E-04  (-0.1285651E-04)
 number of electron     312.0020652 magnetization 
 augmentation part       51.5873543 magnetization 

 Broyden mixing:
  rms(total) = 0.18273E-02    rms(broyden)= 0.18264E-02
  rms(prec ) = 0.21160E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4331
  1.0161  1.8502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.83990266
  -Hartree energ DENC   =    -10132.70741137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34825386
  PAW double counting   =     28142.95026408   -28904.09544827
  entropy T*S    EENTRO =         0.01715854
  eigenvalues    EBANDS =     -2544.68354827
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62143560 eV

  energy without entropy =     -482.63859415  energy(sigma->0) =     -482.62715512


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   96(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.78: real time    5.79
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.86: real time    5.90

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) : 0.2873970E-05  (-0.1772865E-05)
 number of electron     312.0020652 magnetization 
 augmentation part       51.5873832 magnetization 

 Broyden mixing:
  rms(total) = 0.10077E-02    rms(broyden)= 0.10076E-02
  rms(prec ) = 0.11237E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4896
  2.3548  1.0570  1.0570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.83990266
  -Hartree energ DENC   =    -10132.70981345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34805521
  PAW double counting   =     28143.29585031   -28904.43950172
  entropy T*S    EENTRO =         0.01715632
  eigenvalues    EBANDS =     -2544.68247522
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62143273 eV

  energy without entropy =     -482.63858905  energy(sigma->0) =     -482.62715150


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   96(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.78: real time    5.78
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.82: real time    5.83

 eigenvalue-minimisations  :  4872
 total energy-change (2. order) : 0.3143041E-06  (-0.4728547E-06)
 number of electron     312.0020652 magnetization 
 augmentation part       51.5873832 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.83990266
  -Hartree energ DENC   =    -10132.71972526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34829036
  PAW double counting   =     28143.59892570   -28904.74206329
  entropy T*S    EENTRO =         0.01715036
  eigenvalues    EBANDS =     -2544.67330610
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62143241 eV

  energy without entropy =     -482.63858278  energy(sigma->0) =     -482.62714920


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8665
   2-  1s   -505.8687
   3-  1s   -505.8690
   4-  1s   -505.8688
   5-  1s   -506.0194
   6-  1s   -506.0265
   7-  1s   -506.0267
   8-  1s   -506.0265
   9-  1s   -506.0318
  10-  1s   -506.0316
  11-  1s   -506.0323
  12-  1s   -506.0328
  13-  1s   -506.1465
  14-  1s   -506.1466
  15-  1s   -506.1472
  16-  1s   -506.1478
  17-  1s   -505.9741
  18-  1s   -505.9737
  19-  1s   -505.9756
  20-  1s   -505.9736
  21-  1s   -505.9166
  22-  1s   -505.9158
  23-  1s   -505.9176
  24-  1s   -505.9155
  25-  1s   -267.2527
  26-  1s   -267.2570
  27-  1s   -267.2568
  28-  1s   -267.2572
  29-  1s   -267.3737
  30-  1s   -267.3739
  31-  1s   -267.3743
  32-  1s   -267.3750
  33-  1s   -267.2753
  34-  1s   -267.2748
  35-  1s   -267.2765
  36-  1s   -267.2746
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3162
  70-  1s   -378.3140
  71-  1s   -378.3144
  72-  1s   -378.3142
  73-  1s   -376.6188
  74-  1s   -376.6135
  75-  1s   -376.6140
  76-  1s   -376.6139
  77-  1s  -9518.5435  2s  -1151.9876  2p   -997.6379  3s   -123.5718  3p    -77.7691
     
  78-  1s  -9518.5421  2s  -1151.9862  2p   -997.6364  3s   -123.5709  3p    -77.7682
     
  79-  1s  -9518.5429  2s  -1151.9870  2p   -997.6373  3s   -123.5711  3p    -77.7685
     
  80-  1s  -9518.5422  2s  -1151.9863  2p   -997.6365  3s   -123.5710  3p    -77.7684
     

 E-fermi :  -0.6828     XC(G=0):  -8.6683     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0695      2.00000
      2     -22.0259      2.00000
      3     -21.9418      2.00000
      4     -21.9399      2.00000
      5     -21.8680      2.00000
      6     -21.8664      2.00000
      7     -21.8353      2.00000
      8     -21.8233      2.00000
      9     -21.8084      2.00000
     10     -21.7888      2.00000
     11     -21.7827      2.00000
     12     -21.7669      2.00000
     13     -20.0518      2.00000
     14     -20.0382      2.00000
     15     -20.0331      2.00000
     16     -20.0311      2.00000
     17     -19.8458      2.00000
     18     -19.7950      2.00000
     19     -19.6585      2.00000
     20     -19.6542      2.00000
     21     -19.5987      2.00000
     22     -19.5801      2.00000
     23     -19.5563      2.00000
     24     -19.5426      2.00000
     25     -19.5181      2.00000
     26     -19.4683      2.00000
     27     -19.4663      2.00000
     28     -19.4632      2.00000
     29     -14.4813      2.00000
     30     -14.4686      2.00000
     31     -14.4642      2.00000
     32     -14.4610      2.00000
     33      -9.9383      2.00000
     34      -9.8836      2.00000
     35      -9.8643      2.00000
     36      -9.8066      2.00000
     37      -9.7418      2.00000
     38      -9.6717      2.00000
     39      -9.5970      2.00000
     40      -9.5918      2.00000
     41      -9.2698      2.00000
     42      -9.1515      2.00000
     43      -9.1296      2.00000
     44      -9.0390      2.00000
     45      -8.6086      2.00000
     46      -8.5973      2.00000
     47      -8.5931      2.00000
     48      -8.5733      2.00000
     49      -8.5232      2.00000
     50      -8.5220      2.00000
     51      -8.2641      2.00000
     52      -8.2471      2.00000
     53      -8.2332      2.00000
     54      -8.2258      2.00000
     55      -7.8159      2.00000
     56      -7.6447      2.00000
     57      -7.6279      2.00000
     58      -7.6089      2.00000
     59      -7.5388      2.00000
     60      -7.4424      2.00000
     61      -7.4291      2.00000
     62      -7.4193      2.00000
     63      -7.3522      2.00000
     64      -7.3362      2.00000
     65      -7.1542      2.00000
     66      -7.1379      2.00000
     67      -7.1302      2.00000
     68      -7.0495      2.00000
     69      -6.8065      2.00000
     70      -6.7698      2.00000
     71      -6.7399      2.00000
     72      -6.7288      2.00000
     73      -6.6537      2.00000
     74      -6.5497      2.00000
     75      -6.4863      2.00000
     76      -6.3977      2.00000
     77      -6.2653      2.00000
     78      -6.2067      2.00000
     79      -6.1105      2.00000
     80      -6.0826      2.00000
     81      -6.0534      2.00000
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     84      -5.7162      2.00000
     85      -5.6816      2.00000
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     89      -5.4948      2.00000
     90      -5.4479      2.00000
     91      -5.4173      2.00000
     92      -5.4018      2.00000
     93      -5.3024      2.00000
     94      -5.2355      2.00000
     95      -5.1434      2.00000
     96      -5.0669      2.00000
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     98      -4.9591      2.00000
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    114      -3.8958      2.00000
    115      -3.7719      2.00000
    116      -3.7668      2.00000
    117      -3.7462      2.00000
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    119      -2.9815      2.00000
    120      -2.8437      2.00000
    121      -2.8103      2.00000
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    123      -2.6719      2.00000
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    125      -2.5895      2.00000
    126      -2.5051      2.00000
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    128      -2.4442      2.00000
    129      -2.3614      2.00000
    130      -2.3132      2.00000
    131      -2.2923      2.00000
    132      -2.2888      2.00000
    133      -2.2016      2.00000
    134      -2.1678      2.00000
    135      -2.1071      2.00000
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    138      -2.0556      2.00000
    139      -1.8706      2.00000
    140      -1.8645      2.00000
    141      -1.8262      2.00000
    142      -1.6530      2.00000
    143      -1.6413      2.00000
    144      -1.6303      2.00000
    145      -1.3520      2.00000
    146      -1.3063      2.00000
    147      -1.3054      2.00000
    148      -1.2426      2.00000
    149      -1.2416      2.00000
    150      -1.2150      2.00000
    151      -1.1653      2.00000
    152      -1.0584      2.00000
    153      -1.0283      2.00001
    154      -0.8156      2.06809
    155      -0.7463      1.87044
    156      -0.6968      1.23478
    157       3.5925      0.00000
    158       3.6315      0.00000
    159       3.6916      0.00000
    160       3.7634      0.00000
    161       3.7831      0.00000
    162       3.8889      0.00000
    163       4.0246      0.00000
    164       4.0735      0.00000
    165       4.1130      0.00000
    166       4.1260      0.00000
    167       4.2122      0.00000
    168       4.3921      0.00000
    169       4.6196      0.00000
    170       5.1046      0.00000
    171       5.7015      0.00000
    172       5.8616      0.00000
    173       6.0738      0.00000
    174       6.1397      0.00000
    175       6.3191      0.00000
    176       6.3984      0.00000
    177       6.5792      0.00000
    178       6.5975      0.00000
    179       6.7148      0.00000
    180       6.7667      0.00000
    181       6.8679      0.00000
    182       7.1119      0.00000
    183       7.1315      0.00000
    184       7.4121      0.00000
    185       7.4701      0.00000
    186       7.6090      0.00000
    187       7.7303      0.00000
    188       7.7438      0.00000
    189       7.8673      0.00000
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    191       8.0116      0.00000
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    193       8.2331      0.00000
    194       8.2641      0.00000
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    198       8.7073      0.00000
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    200       8.7638      0.00000
    201       8.9240      0.00000
    202       9.0861      0.00000
    203       9.2600      0.00000
    204       9.2758      0.00000
    205       9.2833      0.00000
    206       9.3801      0.00000
    207       9.4436      0.00000
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    210       9.7486      0.00000
    211       9.7604      0.00000
    212       9.9055      0.00000
    213       9.9971      0.00000
    214      10.1741      0.00000
    215      10.1799      0.00000
    216      10.1976      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0432      2.00000
      2     -22.0048      2.00000
      3     -21.9829      2.00000
      4     -21.9604      2.00000
      5     -21.8555      2.00000
      6     -21.8531      2.00000
      7     -21.8360      2.00000
      8     -21.8293      2.00000
      9     -21.8067      2.00000
     10     -21.7987      2.00000
     11     -21.7805      2.00000
     12     -21.7711      2.00000
     13     -20.0509      2.00000
     14     -20.0367      2.00000
     15     -20.0337      2.00000
     16     -20.0322      2.00000
     17     -19.8038      2.00000
     18     -19.7602      2.00000
     19     -19.7129      2.00000
     20     -19.6909      2.00000
     21     -19.5778      2.00000
     22     -19.5600      2.00000
     23     -19.5500      2.00000
     24     -19.5420      2.00000
     25     -19.5148      2.00000
     26     -19.4877      2.00000
     27     -19.4726      2.00000
     28     -19.4709      2.00000
     29     -14.4805      2.00000
     30     -14.4666      2.00000
     31     -14.4647      2.00000
     32     -14.4627      2.00000
     33      -9.9221      2.00000
     34      -9.8921      2.00000
     35      -9.8390      2.00000
     36      -9.8109      2.00000
     37      -9.7191      2.00000
     38      -9.6575      2.00000
     39      -9.6427      2.00000
     40      -9.6181      2.00000
     41      -9.2387      2.00000
     42      -9.1808      2.00000
     43      -9.0570      2.00000
     44      -9.0244      2.00000
     45      -8.6177      2.00000
     46      -8.6064      2.00000
     47      -8.5919      2.00000
     48      -8.5800      2.00000
     49      -8.4778      2.00000
     50      -8.4176      2.00000
     51      -8.3013      2.00000
     52      -8.2602      2.00000
     53      -8.2443      2.00000
     54      -8.1926      2.00000
     55      -8.1127      2.00000
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     59      -7.4520      2.00000
     60      -7.4184      2.00000
     61      -7.4176      2.00000
     62      -7.3909      2.00000
     63      -7.3868      2.00000
     64      -7.3547      2.00000
     65      -7.1449      2.00000
     66      -7.1305      2.00000
     67      -7.0808      2.00000
     68      -7.0588      2.00000
     69      -6.7842      2.00000
     70      -6.7311      2.00000
     71      -6.6837      2.00000
     72      -6.6368      2.00000
     73      -6.5892      2.00000
     74      -6.5634      2.00000
     75      -6.4218      2.00000
     76      -6.3955      2.00000
     77      -6.3050      2.00000
     78      -6.2464      2.00000
     79      -6.2126      2.00000
     80      -6.1385      2.00000
     81      -5.9827      2.00000
     82      -5.8489      2.00000
     83      -5.8423      2.00000
     84      -5.7270      2.00000
     85      -5.6906      2.00000
     86      -5.6164      2.00000
     87      -5.5830      2.00000
     88      -5.5571      2.00000
     89      -5.5078      2.00000
     90      -5.4907      2.00000
     91      -5.4287      2.00000
     92      -5.4170      2.00000
     93      -5.1954      2.00000
     94      -5.1625      2.00000
     95      -5.1488      2.00000
     96      -5.0753      2.00000
     97      -4.8646      2.00000
     98      -4.8108      2.00000
     99      -4.7859      2.00000
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    107      -4.4946      2.00000
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    116      -3.9780      2.00000
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    153      -0.9928      2.00011
    154      -0.9053      2.00722
    155      -0.8505      2.03909
    156      -0.8218      2.06426
    157       3.6027      0.00000
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    170       5.2871      0.00000
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    192       8.1996      0.00000
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    200       8.9019      0.00000
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    203       9.1610      0.00000
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    207       9.3255      0.00000
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    209       9.6536      0.00000
    210       9.7194      0.00000
    211       9.9637      0.00000
    212      10.0244      0.00000
    213      10.0686      0.00000
    214      10.0991      0.00000
    215      10.1459      0.00000
    216      10.1610      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0119      2.00000
      3     -21.9328      2.00000
      4     -21.9313      2.00000
      5     -21.8995      2.00000
      6     -21.8929      2.00000
      7     -21.8299      2.00000
      8     -21.8238      2.00000
      9     -21.8066      2.00000
     10     -21.7981      2.00000
     11     -21.7873      2.00000
     12     -21.7735      2.00000
     13     -20.0494      2.00000
     14     -20.0352      2.00000
     15     -20.0322      2.00000
     16     -20.0316      2.00000
     17     -19.8131      2.00000
     18     -19.7783      2.00000
     19     -19.6550      2.00000
     20     -19.6464      2.00000
     21     -19.6371      2.00000
     22     -19.6321      2.00000
     23     -19.5344      2.00000
     24     -19.5314      2.00000
     25     -19.4982      2.00000
     26     -19.4772      2.00000
     27     -19.4722      2.00000
     28     -19.4699      2.00000
     29     -14.4804      2.00000
     30     -14.4666      2.00000
     31     -14.4647      2.00000
     32     -14.4626      2.00000
     33      -9.8465      2.00000
     34      -9.7950      2.00000
     35      -9.7738      2.00000
     36      -9.7064      2.00000
     37      -9.6738      2.00000
     38      -9.6398      2.00000
     39      -9.5743      2.00000
     40      -9.5264      2.00000
     41      -9.4216      2.00000
     42      -9.2925      2.00000
     43      -9.2441      2.00000
     44      -9.2044      2.00000
     45      -8.7113      2.00000
     46      -8.6995      2.00000
     47      -8.5837      2.00000
     48      -8.5759      2.00000
     49      -8.4468      2.00000
     50      -8.4300      2.00000
     51      -8.2667      2.00000
     52      -8.2586      2.00000
     53      -8.2121      2.00000
     54      -8.1851      2.00000
     55      -8.0550      2.00000
     56      -7.9377      2.00000
     57      -7.5537      2.00000
     58      -7.5176      2.00000
     59      -7.4885      2.00000
     60      -7.4618      2.00000
     61      -7.4229      2.00000
     62      -7.3793      2.00000
     63      -7.3589      2.00000
     64      -7.3425      2.00000
     65      -7.1028      2.00000
     66      -7.1006      2.00000
     67      -7.0750      2.00000
     68      -7.0381      2.00000
     69      -6.7316      2.00000
     70      -6.6749      2.00000
     71      -6.6708      2.00000
     72      -6.6221      2.00000
     73      -6.5958      2.00000
     74      -6.5842      2.00000
     75      -6.4898      2.00000
     76      -6.4873      2.00000
     77      -6.3043      2.00000
     78      -6.3005      2.00000
     79      -6.2247      2.00000
     80      -6.2178      2.00000
     81      -6.0019      2.00000
     82      -5.9205      2.00000
     83      -5.7777      2.00000
     84      -5.7518      2.00000
     85      -5.6541      2.00000
     86      -5.5923      2.00000
     87      -5.5794      2.00000
     88      -5.5469      2.00000
     89      -5.5106      2.00000
     90      -5.4610      2.00000
     91      -5.4110      2.00000
     92      -5.3723      2.00000
     93      -5.2140      2.00000
     94      -5.1981      2.00000
     95      -5.1004      2.00000
     96      -5.0979      2.00000
     97      -4.8519      2.00000
     98      -4.8305      2.00000
     99      -4.7707      2.00000
    100      -4.7230      2.00000
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    106      -4.5120      2.00000
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    128      -2.3024      2.00000
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    157       3.5484      0.00000
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    190       8.0569      0.00000
    191       8.0913      0.00000
    192       8.1270      0.00000
    193       8.2229      0.00000
    194       8.2399      0.00000
    195       8.3933      0.00000
    196       8.5074      0.00000
    197       8.5405      0.00000
    198       8.6672      0.00000
    199       8.8126      0.00000
    200       8.8980      0.00000
    201       8.9018      0.00000
    202       9.0827      0.00000
    203       9.1812      0.00000
    204       9.2048      0.00000
    205       9.2545      0.00000
    206       9.4719      0.00000
    207       9.5570      0.00000
    208       9.6831      0.00000
    209       9.7504      0.00000
    210       9.8062      0.00000
    211       9.8862      0.00000
    212       9.9229      0.00000
    213       9.9937      0.00000
    214      10.0898      0.00000
    215      10.1262      0.00000
    216      10.2165      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9940      2.00000
      3     -21.9658      2.00000
      4     -21.9527      2.00000
      5     -21.8778      2.00000
      6     -21.8747      2.00000
      7     -21.8428      2.00000
      8     -21.8346      2.00000
      9     -21.8119      2.00000
     10     -21.8004      2.00000
     11     -21.7843      2.00000
     12     -21.7754      2.00000
     13     -20.0491      2.00000
     14     -20.0344      2.00000
     15     -20.0326      2.00000
     16     -20.0316      2.00000
     17     -19.7782      2.00000
     18     -19.7496      2.00000
     19     -19.6996      2.00000
     20     -19.6829      2.00000
     21     -19.6023      2.00000
     22     -19.6004      2.00000
     23     -19.5474      2.00000
     24     -19.5447      2.00000
     25     -19.5059      2.00000
     26     -19.4994      2.00000
     27     -19.4673      2.00000
     28     -19.4640      2.00000
     29     -14.4801      2.00000
     30     -14.4655      2.00000
     31     -14.4646      2.00000
     32     -14.4634      2.00000
     33      -9.8369      2.00000
     34      -9.8058      2.00000
     35      -9.7556      2.00000
     36      -9.7154      2.00000
     37      -9.6376      2.00000
     38      -9.6290      2.00000
     39      -9.5860      2.00000
     40      -9.5588      2.00000
     41      -9.3839      2.00000
     42      -9.2982      2.00000
     43      -9.2661      2.00000
     44      -9.2209      2.00000
     45      -8.7179      2.00000
     46      -8.7132      2.00000
     47      -8.5871      2.00000
     48      -8.5810      2.00000
     49      -8.4122      2.00000
     50      -8.3602      2.00000
     51      -8.3027      2.00000
     52      -8.2804      2.00000
     53      -8.2113      2.00000
     54      -8.1346      2.00000
     55      -8.1151      2.00000
     56      -7.9871      2.00000
     57      -7.5382      2.00000
     58      -7.5190      2.00000
     59      -7.4925      2.00000
     60      -7.4694      2.00000
     61      -7.3987      2.00000
     62      -7.3754      2.00000
     63      -7.3633      2.00000
     64      -7.3447      2.00000
     65      -7.0979      2.00000
     66      -7.0946      2.00000
     67      -7.0762      2.00000
     68      -7.0481      2.00000
     69      -6.7524      2.00000
     70      -6.6897      2.00000
     71      -6.6774      2.00000
     72      -6.6450      2.00000
     73      -6.5746      2.00000
     74      -6.5551      2.00000
     75      -6.4762      2.00000
     76      -6.4298      2.00000
     77      -6.3211      2.00000
     78      -6.3091      2.00000
     79      -6.2450      2.00000
     80      -6.2017      2.00000
     81      -5.9885      2.00000
     82      -5.9264      2.00000
     83      -5.8110      2.00000
     84      -5.7789      2.00000
     85      -5.6411      2.00000
     86      -5.6085      2.00000
     87      -5.5735      2.00000
     88      -5.5393      2.00000
     89      -5.5033      2.00000
     90      -5.4846      2.00000
     91      -5.4167      2.00000
     92      -5.3649      2.00000
     93      -5.2243      2.00000
     94      -5.1669      2.00000
     95      -5.1200      2.00000
     96      -5.1050      2.00000
     97      -4.8879      2.00000
     98      -4.8295      2.00000
     99      -4.7758      2.00000
    100      -4.7380      2.00000
    101      -4.6962      2.00000
    102      -4.6690      2.00000
    103      -4.6249      2.00000
    104      -4.6126      2.00000
    105      -4.5830      2.00000
    106      -4.5134      2.00000
    107      -4.4624      2.00000
    108      -4.4259      2.00000
    109      -4.2655      2.00000
    110      -4.2477      2.00000
    111      -4.2406      2.00000
    112      -4.2161      2.00000
    113      -4.1150      2.00000
    114      -4.0410      2.00000
    115      -4.0110      2.00000
    116      -3.8815      2.00000
    117      -3.3341      2.00000
    118      -3.1305      2.00000
    119      -2.9351      2.00000
    120      -2.8808      2.00000
    121      -2.8041      2.00000
    122      -2.7639      2.00000
    123      -2.6221      2.00000
    124      -2.5357      2.00000
    125      -2.4783      2.00000
    126      -2.4229      2.00000
    127      -2.3659      2.00000
    128      -2.3331      2.00000
    129      -2.2973      2.00000
    130      -2.2731      2.00000
    131      -2.2425      2.00000
    132      -2.2118      2.00000
    133      -2.1740      2.00000
    134      -2.1128      2.00000
    135      -2.0778      2.00000
    136      -2.0487      2.00000
    137      -2.0131      2.00000
    138      -1.9907      2.00000
    139      -1.9610      2.00000
    140      -1.9269      2.00000
    141      -1.8614      2.00000
    142      -1.8003      2.00000
    143      -1.7551      2.00000
    144      -1.7388      2.00000
    145      -1.4825      2.00000
    146      -1.4480      2.00000
    147      -1.3475      2.00000
    148      -1.2886      2.00000
    149      -1.2339      2.00000
    150      -1.1686      2.00000
    151      -1.1340      2.00000
    152      -1.1051      2.00000
    153      -0.9572      2.00073
    154      -0.8919      2.01180
    155      -0.8303      2.05748
    156      -0.7745      2.02852
    157       3.5958      0.00000
    158       3.6409      0.00000
    159       3.7016      0.00000
    160       3.7624      0.00000
    161       3.8262      0.00000
    162       3.8758      0.00000
    163       3.9049      0.00000
    164       3.9479      0.00000
    165       4.1307      0.00000
    166       4.2153      0.00000
    167       4.2629      0.00000
    168       4.3310      0.00000
    169       5.0681      0.00000
    170       5.4358      0.00000
    171       5.5034      0.00000
    172       5.7122      0.00000
    173       5.8474      0.00000
    174       5.9911      0.00000
    175       6.0466      0.00000
    176       6.1662      0.00000
    177       6.3453      0.00000
    178       6.3965      0.00000
    179       6.4610      0.00000
    180       6.6035      0.00000
    181       7.0567      0.00000
    182       7.1055      0.00000
    183       7.2675      0.00000
    184       7.3400      0.00000
    185       7.6666      0.00000
    186       7.7636      0.00000
    187       7.8533      0.00000
    188       7.9509      0.00000
    189       8.0380      0.00000
    190       8.0690      0.00000
    191       8.1408      0.00000
    192       8.2209      0.00000
    193       8.3410      0.00000
    194       8.3688      0.00000
    195       8.4293      0.00000
    196       8.4781      0.00000
    197       8.6135      0.00000
    198       8.6649      0.00000
    199       8.8262      0.00000
    200       8.9427      0.00000
    201       9.0513      0.00000
    202       9.1134      0.00000
    203       9.1675      0.00000
    204       9.2751      0.00000
    205       9.3067      0.00000
    206       9.4124      0.00000
    207       9.5103      0.00000
    208       9.5719      0.00000
    209       9.6632      0.00000
    210       9.7494      0.00000
    211       9.8158      0.00000
    212       9.9068      0.00000
    213       9.9865      0.00000
    214      10.0350      0.00000
    215      10.1100      0.00000
    216      10.1511      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0432      2.00000
      2     -22.0048      2.00000
      3     -21.9829      2.00000
      4     -21.9605      2.00000
      5     -21.8559      2.00000
      6     -21.8527      2.00000
      7     -21.8359      2.00000
      8     -21.8294      2.00000
      9     -21.8067      2.00000
     10     -21.7986      2.00000
     11     -21.7806      2.00000
     12     -21.7710      2.00000
     13     -20.0508      2.00000
     14     -20.0370      2.00000
     15     -20.0337      2.00000
     16     -20.0320      2.00000
     17     -19.8037      2.00000
     18     -19.7602      2.00000
     19     -19.7130      2.00000
     20     -19.6908      2.00000
     21     -19.5778      2.00000
     22     -19.5600      2.00000
     23     -19.5501      2.00000
     24     -19.5419      2.00000
     25     -19.5148      2.00000
     26     -19.4877      2.00000
     27     -19.4726      2.00000
     28     -19.4709      2.00000
     29     -14.4805      2.00000
     30     -14.4666      2.00000
     31     -14.4647      2.00000
     32     -14.4627      2.00000
     33      -9.9222      2.00000
     34      -9.8919      2.00000
     35      -9.8392      2.00000
     36      -9.8108      2.00000
     37      -9.7193      2.00000
     38      -9.6572      2.00000
     39      -9.6423      2.00000
     40      -9.6185      2.00000
     41      -9.2389      2.00000
     42      -9.1809      2.00000
     43      -9.0568      2.00000
     44      -9.0244      2.00000
     45      -8.6186      2.00000
     46      -8.6054      2.00000
     47      -8.5911      2.00000
     48      -8.5806      2.00000
     49      -8.4782      2.00000
     50      -8.4173      2.00000
     51      -8.3008      2.00000
     52      -8.2616      2.00000
     53      -8.2452      2.00000
     54      -8.1915      2.00000
     55      -8.1113      2.00000
     56      -7.9651      2.00000
     57      -7.5913      2.00000
     58      -7.5275      2.00000
     59      -7.4521      2.00000
     60      -7.4184      2.00000
     61      -7.4179      2.00000
     62      -7.3912      2.00000
     63      -7.3861      2.00000
     64      -7.3548      2.00000
     65      -7.1439      2.00000
     66      -7.1313      2.00000
     67      -7.0818      2.00000
     68      -7.0581      2.00000
     69      -6.7848      2.00000
     70      -6.7300      2.00000
     71      -6.6849      2.00000
     72      -6.6364      2.00000
     73      -6.5889      2.00000
     74      -6.5628      2.00000
     75      -6.4223      2.00000
     76      -6.3950      2.00000
     77      -6.3059      2.00000
     78      -6.2462      2.00000
     79      -6.2125      2.00000
     80      -6.1384      2.00000
     81      -5.9827      2.00000
     82      -5.8486      2.00000
     83      -5.8425      2.00000
     84      -5.7272      2.00000
     85      -5.6910      2.00000
     86      -5.6159      2.00000
     87      -5.5828      2.00000
     88      -5.5567      2.00000
     89      -5.5076      2.00000
     90      -5.4913      2.00000
     91      -5.4288      2.00000
     92      -5.4171      2.00000
     93      -5.1958      2.00000
     94      -5.1619      2.00000
     95      -5.1488      2.00000
     96      -5.0757      2.00000
     97      -4.8647      2.00000
     98      -4.8109      2.00000
     99      -4.7856      2.00000
    100      -4.6897      2.00000
    101      -4.6790      2.00000
    102      -4.6260      2.00000
    103      -4.6240      2.00000
    104      -4.5682      2.00000
    105      -4.5647      2.00000
    106      -4.5112      2.00000
    107      -4.4946      2.00000
    108      -4.4372      2.00000
    109      -4.2503      2.00000
    110      -4.2285      2.00000
    111      -4.1594      2.00000
    112      -4.1433      2.00000
    113      -4.1036      2.00000
    114      -4.0446      2.00000
    115      -4.0234      2.00000
    116      -3.9781      2.00000
    117      -3.6300      2.00000
    118      -3.2884      2.00000
    119      -3.2712      2.00000
    120      -3.1066      2.00000
    121      -2.6445      2.00000
    122      -2.6418      2.00000
    123      -2.5921      2.00000
    124      -2.5394      2.00000
    125      -2.4779      2.00000
    126      -2.4318      2.00000
    127      -2.3999      2.00000
    128      -2.3955      2.00000
    129      -2.3096      2.00000
    130      -2.2700      2.00000
    131      -2.2407      2.00000
    132      -2.1995      2.00000
    133      -2.1936      2.00000
    134      -2.1635      2.00000
    135      -2.1443      2.00000
    136      -2.1191      2.00000
    137      -2.0766      2.00000
    138      -2.0130      2.00000
    139      -1.9754      2.00000
    140      -1.8605      2.00000
    141      -1.8544      2.00000
    142      -1.7255      2.00000
    143      -1.6656      2.00000
    144      -1.6591      2.00000
    145      -1.3644      2.00000
    146      -1.2944      2.00000
    147      -1.2861      2.00000
    148      -1.2703      2.00000
    149      -1.1883      2.00000
    150      -1.1801      2.00000
    151      -1.0923      2.00000
    152      -1.0399      2.00001
    153      -0.9933      2.00010
    154      -0.9052      2.00728
    155      -0.8503      2.03931
    156      -0.8219      2.06416
    157       3.6027      0.00000
    158       3.6735      0.00000
    159       3.7484      0.00000
    160       3.8154      0.00000
    161       3.8488      0.00000
    162       3.8716      0.00000
    163       3.9511      0.00000
    164       3.9864      0.00000
    165       4.0919      0.00000
    166       4.1532      0.00000
    167       4.2198      0.00000
    168       4.3338      0.00000
    169       4.8236      0.00000
    170       5.2868      0.00000
    171       5.2949      0.00000
    172       5.6498      0.00000
    173       6.0297      0.00000
    174       6.0920      0.00000
    175       6.2623      0.00000
    176       6.3028      0.00000
    177       6.5863      0.00000
    178       6.6035      0.00000
    179       6.7451      0.00000
    180       6.8541      0.00000
    181       6.9323      0.00000
    182       7.0514      0.00000
    183       7.1397      0.00000
    184       7.2958      0.00000
    185       7.4431      0.00000
    186       7.5842      0.00000
    187       7.6262      0.00000
    188       7.8738      0.00000
    189       7.9649      0.00000
    190       7.9948      0.00000
    191       8.1630      0.00000
    192       8.1985      0.00000
    193       8.3448      0.00000
    194       8.4228      0.00000
    195       8.4656      0.00000
    196       8.5279      0.00000
    197       8.6286      0.00000
    198       8.7030      0.00000
    199       8.7908      0.00000
    200       8.9022      0.00000
    201       9.0011      0.00000
    202       9.1241      0.00000
    203       9.1616      0.00000
    204       9.2237      0.00000
    205       9.2468      0.00000
    206       9.2983      0.00000
    207       9.3242      0.00000
    208       9.5389      0.00000
    209       9.6541      0.00000
    210       9.7197      0.00000
    211       9.9654      0.00000
    212      10.0268      0.00000
    213      10.0685      0.00000
    214      10.0997      0.00000
    215      10.1435      0.00000
    216      10.1591      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9662      2.00000
      4     -21.9526      2.00000
      5     -21.8769      2.00000
      6     -21.8759      2.00000
      7     -21.8417      2.00000
      8     -21.8352      2.00000
      9     -21.8119      2.00000
     10     -21.8006      2.00000
     11     -21.7844      2.00000
     12     -21.7753      2.00000
     13     -20.0492      2.00000
     14     -20.0346      2.00000
     15     -20.0324      2.00000
     16     -20.0317      2.00000
     17     -19.7782      2.00000
     18     -19.7494      2.00000
     19     -19.7001      2.00000
     20     -19.6827      2.00000
     21     -19.6021      2.00000
     22     -19.6007      2.00000
     23     -19.5469      2.00000
     24     -19.5449      2.00000
     25     -19.5051      2.00000
     26     -19.5004      2.00000
     27     -19.4686      2.00000
     28     -19.4628      2.00000
     29     -14.4801      2.00000
     30     -14.4655      2.00000
     31     -14.4647      2.00000
     32     -14.4634      2.00000
     33      -9.8370      2.00000
     34      -9.8056      2.00000
     35      -9.7555      2.00000
     36      -9.7159      2.00000
     37      -9.6381      2.00000
     38      -9.6280      2.00000
     39      -9.5858      2.00000
     40      -9.5591      2.00000
     41      -9.3841      2.00000
     42      -9.2980      2.00000
     43      -9.2662      2.00000
     44      -9.2209      2.00000
     45      -8.7245      2.00000
     46      -8.7063      2.00000
     47      -8.5907      2.00000
     48      -8.5764      2.00000
     49      -8.4127      2.00000
     50      -8.3624      2.00000
     51      -8.3031      2.00000
     52      -8.2788      2.00000
     53      -8.2109      2.00000
     54      -8.1347      2.00000
     55      -8.1155      2.00000
     56      -7.9868      2.00000
     57      -7.5380      2.00000
     58      -7.5191      2.00000
     59      -7.4925      2.00000
     60      -7.4692      2.00000
     61      -7.3986      2.00000
     62      -7.3760      2.00000
     63      -7.3629      2.00000
     64      -7.3448      2.00000
     65      -7.0977      2.00000
     66      -7.0912      2.00000
     67      -7.0805      2.00000
     68      -7.0476      2.00000
     69      -6.7527      2.00000
     70      -6.6890      2.00000
     71      -6.6785      2.00000
     72      -6.6442      2.00000
     73      -6.5742      2.00000
     74      -6.5549      2.00000
     75      -6.4764      2.00000
     76      -6.4297      2.00000
     77      -6.3222      2.00000
     78      -6.3092      2.00000
     79      -6.2446      2.00000
     80      -6.2013      2.00000
     81      -5.9882      2.00000
     82      -5.9265      2.00000
     83      -5.8111      2.00000
     84      -5.7791      2.00000
     85      -5.6414      2.00000
     86      -5.6082      2.00000
     87      -5.5736      2.00000
     88      -5.5394      2.00000
     89      -5.5032      2.00000
     90      -5.4847      2.00000
     91      -5.4168      2.00000
     92      -5.3647      2.00000
     93      -5.2249      2.00000
     94      -5.1643      2.00000
     95      -5.1198      2.00000
     96      -5.1065      2.00000
     97      -4.8883      2.00000
     98      -4.8294      2.00000
     99      -4.7758      2.00000
    100      -4.7382      2.00000
    101      -4.6964      2.00000
    102      -4.6689      2.00000
    103      -4.6248      2.00000
    104      -4.6126      2.00000
    105      -4.5831      2.00000
    106      -4.5135      2.00000
    107      -4.4624      2.00000
    108      -4.4258      2.00000
    109      -4.2655      2.00000
    110      -4.2477      2.00000
    111      -4.2405      2.00000
    112      -4.2162      2.00000
    113      -4.1153      2.00000
    114      -4.0407      2.00000
    115      -4.0109      2.00000
    116      -3.8814      2.00000
    117      -3.3343      2.00000
    118      -3.1308      2.00000
    119      -2.9350      2.00000
    120      -2.8807      2.00000
    121      -2.8038      2.00000
    122      -2.7634      2.00000
    123      -2.6225      2.00000
    124      -2.5353      2.00000
    125      -2.4782      2.00000
    126      -2.4229      2.00000
    127      -2.3659      2.00000
    128      -2.3334      2.00000
    129      -2.2977      2.00000
    130      -2.2726      2.00000
    131      -2.2432      2.00000
    132      -2.2118      2.00000
    133      -2.1738      2.00000
    134      -2.1128      2.00000
    135      -2.0778      2.00000
    136      -2.0483      2.00000
    137      -2.0129      2.00000
    138      -1.9906      2.00000
    139      -1.9609      2.00000
    140      -1.9284      2.00000
    141      -1.8613      2.00000
    142      -1.7998      2.00000
    143      -1.7547      2.00000
    144      -1.7388      2.00000
    145      -1.4825      2.00000
    146      -1.4481      2.00000
    147      -1.3473      2.00000
    148      -1.2879      2.00000
    149      -1.2333      2.00000
    150      -1.1701      2.00000
    151      -1.1341      2.00000
    152      -1.1060      2.00000
    153      -0.9556      2.00079
    154      -0.8927      2.01146
    155      -0.8303      2.05753
    156      -0.7743      2.02777
    157       3.5956      0.00000
    158       3.6409      0.00000
    159       3.7023      0.00000
    160       3.7623      0.00000
    161       3.8258      0.00000
    162       3.8757      0.00000
    163       3.9051      0.00000
    164       3.9478      0.00000
    165       4.1308      0.00000
    166       4.2153      0.00000
    167       4.2627      0.00000
    168       4.3312      0.00000
    169       5.0682      0.00000
    170       5.4353      0.00000
    171       5.5034      0.00000
    172       5.7123      0.00000
    173       5.8471      0.00000
    174       5.9916      0.00000
    175       6.0470      0.00000
    176       6.1658      0.00000
    177       6.3451      0.00000
    178       6.3965      0.00000
    179       6.4614      0.00000
    180       6.6036      0.00000
    181       7.0554      0.00000
    182       7.1062      0.00000
    183       7.2675      0.00000
    184       7.3407      0.00000
    185       7.6655      0.00000
    186       7.7624      0.00000
    187       7.8535      0.00000
    188       7.9532      0.00000
    189       8.0366      0.00000
    190       8.0690      0.00000
    191       8.1414      0.00000
    192       8.2207      0.00000
    193       8.3409      0.00000
    194       8.3687      0.00000
    195       8.4289      0.00000
    196       8.4786      0.00000
    197       8.6135      0.00000
    198       8.6641      0.00000
    199       8.8277      0.00000
    200       8.9426      0.00000
    201       9.0527      0.00000
    202       9.1139      0.00000
    203       9.1693      0.00000
    204       9.2756      0.00000
    205       9.3041      0.00000
    206       9.4120      0.00000
    207       9.5113      0.00000
    208       9.5724      0.00000
    209       9.6621      0.00000
    210       9.7468      0.00000
    211       9.8166      0.00000
    212       9.8999      0.00000
    213       9.9865      0.00000
    214      10.0376      0.00000
    215      10.1093      0.00000
    216      10.1538      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0119      2.00000
      3     -21.9329      2.00000
      4     -21.9313      2.00000
      5     -21.8998      2.00000
      6     -21.8927      2.00000
      7     -21.8292      2.00000
      8     -21.8241      2.00000
      9     -21.8066      2.00000
     10     -21.7983      2.00000
     11     -21.7879      2.00000
     12     -21.7730      2.00000
     13     -20.0495      2.00000
     14     -20.0348      2.00000
     15     -20.0325      2.00000
     16     -20.0316      2.00000
     17     -19.8131      2.00000
     18     -19.7782      2.00000
     19     -19.6552      2.00000
     20     -19.6463      2.00000
     21     -19.6372      2.00000
     22     -19.6320      2.00000
     23     -19.5347      2.00000
     24     -19.5309      2.00000
     25     -19.4985      2.00000
     26     -19.4771      2.00000
     27     -19.4722      2.00000
     28     -19.4699      2.00000
     29     -14.4804      2.00000
     30     -14.4666      2.00000
     31     -14.4646      2.00000
     32     -14.4626      2.00000
     33      -9.8458      2.00000
     34      -9.7955      2.00000
     35      -9.7749      2.00000
     36      -9.7063      2.00000
     37      -9.6742      2.00000
     38      -9.6381      2.00000
     39      -9.5743      2.00000
     40      -9.5268      2.00000
     41      -9.4221      2.00000
     42      -9.2924      2.00000
     43      -9.2447      2.00000
     44      -9.2038      2.00000
     45      -8.7108      2.00000
     46      -8.6992      2.00000
     47      -8.5852      2.00000
     48      -8.5760      2.00000
     49      -8.4461      2.00000
     50      -8.4293      2.00000
     51      -8.2649      2.00000
     52      -8.2604      2.00000
     53      -8.2139      2.00000
     54      -8.1842      2.00000
     55      -8.0540      2.00000
     56      -7.9383      2.00000
     57      -7.5535      2.00000
     58      -7.5177      2.00000
     59      -7.4885      2.00000
     60      -7.4619      2.00000
     61      -7.4228      2.00000
     62      -7.3791      2.00000
     63      -7.3591      2.00000
     64      -7.3423      2.00000
     65      -7.1044      2.00000
     66      -7.0999      2.00000
     67      -7.0731      2.00000
     68      -7.0394      2.00000
     69      -6.7317      2.00000
     70      -6.6751      2.00000
     71      -6.6704      2.00000
     72      -6.6222      2.00000
     73      -6.5955      2.00000
     74      -6.5844      2.00000
     75      -6.4896      2.00000
     76      -6.4870      2.00000
     77      -6.3049      2.00000
     78      -6.3005      2.00000
     79      -6.2247      2.00000
     80      -6.2177      2.00000
     81      -6.0019      2.00000
     82      -5.9205      2.00000
     83      -5.7779      2.00000
     84      -5.7514      2.00000
     85      -5.6545      2.00000
     86      -5.5926      2.00000
     87      -5.5797      2.00000
     88      -5.5467      2.00000
     89      -5.5106      2.00000
     90      -5.4595      2.00000
     91      -5.4115      2.00000
     92      -5.3726      2.00000
     93      -5.2140      2.00000
     94      -5.1976      2.00000
     95      -5.1010      2.00000
     96      -5.0978      2.00000
     97      -4.8517      2.00000
     98      -4.8304      2.00000
     99      -4.7708      2.00000
    100      -4.7230      2.00000
    101      -4.6760      2.00000
    102      -4.6624      2.00000
    103      -4.6119      2.00000
    104      -4.5611      2.00000
    105      -4.5476      2.00000
    106      -4.5120      2.00000
    107      -4.4848      2.00000
    108      -4.4489      2.00000
    109      -4.2615      2.00000
    110      -4.2404      2.00000
    111      -4.2058      2.00000
    112      -4.2025      2.00000
    113      -4.1595      2.00000
    114      -4.0601      2.00000
    115      -4.0579      2.00000
    116      -4.0020      2.00000
    117      -3.4908      2.00000
    118      -3.2126      2.00000
    119      -3.0638      2.00000
    120      -2.9916      2.00000
    121      -2.6184      2.00000
    122      -2.6127      2.00000
    123      -2.5434      2.00000
    124      -2.5337      2.00000
    125      -2.4463      2.00000
    126      -2.4224      2.00000
    127      -2.4089      2.00000
    128      -2.3025      2.00000
    129      -2.3014      2.00000
    130      -2.2635      2.00000
    131      -2.2494      2.00000
    132      -2.1927      2.00000
    133      -2.1834      2.00000
    134      -2.1643      2.00000
    135      -2.1166      2.00000
    136      -2.1047      2.00000
    137      -2.0170      2.00000
    138      -2.0165      2.00000
    139      -1.9463      2.00000
    140      -1.9213      2.00000
    141      -1.8350      2.00000
    142      -1.8173      2.00000
    143      -1.7748      2.00000
    144      -1.7220      2.00000
    145      -1.4765      2.00000
    146      -1.4478      2.00000
    147      -1.2747      2.00000
    148      -1.2671      2.00000
    149      -1.1789      2.00000
    150      -1.1453      2.00000
    151      -1.0647      2.00000
    152      -1.0285      2.00001
    153      -1.0074      2.00004
    154      -0.8853      2.01473
    155      -0.8635      2.02830
    156      -0.8230      2.06340
    157       3.5485      0.00000
    158       3.5730      0.00000
    159       3.7217      0.00000
    160       3.7610      0.00000
    161       3.8023      0.00000
    162       3.8605      0.00000
    163       3.9230      0.00000
    164       3.9591      0.00000
    165       4.1976      0.00000
    166       4.2072      0.00000
    167       4.2896      0.00000
    168       4.3678      0.00000
    169       4.9108      0.00000
    170       5.3496      0.00000
    171       5.5836      0.00000
    172       5.7684      0.00000
    173       6.0289      0.00000
    174       6.1444      0.00000
    175       6.1574      0.00000
    176       6.3175      0.00000
    177       6.3364      0.00000
    178       6.4098      0.00000
    179       6.5725      0.00000
    180       6.7097      0.00000
    181       6.9486      0.00000
    182       6.9762      0.00000
    183       7.1233      0.00000
    184       7.1972      0.00000
    185       7.6626      0.00000
    186       7.6810      0.00000
    187       7.8120      0.00000
    188       7.9209      0.00000
    189       7.9330      0.00000
    190       8.0570      0.00000
    191       8.0918      0.00000
    192       8.1276      0.00000
    193       8.2223      0.00000
    194       8.2402      0.00000
    195       8.3939      0.00000
    196       8.5058      0.00000
    197       8.5411      0.00000
    198       8.6660      0.00000
    199       8.8129      0.00000
    200       8.9002      0.00000
    201       8.9009      0.00000
    202       9.0842      0.00000
    203       9.1813      0.00000
    204       9.2036      0.00000
    205       9.2540      0.00000
    206       9.4721      0.00000
    207       9.5583      0.00000
    208       9.6829      0.00000
    209       9.7512      0.00000
    210       9.8059      0.00000
    211       9.8853      0.00000
    212       9.9219      0.00000
    213       9.9904      0.00000
    214      10.0929      0.00000
    215      10.1252      0.00000
    216      10.2169      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9662      2.00000
      4     -21.9526      2.00000
      5     -21.8781      2.00000
      6     -21.8747      2.00000
      7     -21.8424      2.00000
      8     -21.8344      2.00000
      9     -21.8114      2.00000
     10     -21.8013      2.00000
     11     -21.7848      2.00000
     12     -21.7748      2.00000
     13     -20.0492      2.00000
     14     -20.0342      2.00000
     15     -20.0325      2.00000
     16     -20.0319      2.00000
     17     -19.7783      2.00000
     18     -19.7493      2.00000
     19     -19.7001      2.00000
     20     -19.6827      2.00000
     21     -19.6022      2.00000
     22     -19.6006      2.00000
     23     -19.5469      2.00000
     24     -19.5448      2.00000
     25     -19.5052      2.00000
     26     -19.5003      2.00000
     27     -19.4686      2.00000
     28     -19.4627      2.00000
     29     -14.4801      2.00000
     30     -14.4655      2.00000
     31     -14.4646      2.00000
     32     -14.4634      2.00000
     33      -9.8359      2.00000
     34      -9.8065      2.00000
     35      -9.7570      2.00000
     36      -9.7155      2.00000
     37      -9.6382      2.00000
     38      -9.6266      2.00000
     39      -9.5853      2.00000
     40      -9.5595      2.00000
     41      -9.3846      2.00000
     42      -9.2987      2.00000
     43      -9.2661      2.00000
     44      -9.2202      2.00000
     45      -8.7239      2.00000
     46      -8.7062      2.00000
     47      -8.5921      2.00000
     48      -8.5763      2.00000
     49      -8.4128      2.00000
     50      -8.3615      2.00000
     51      -8.3038      2.00000
     52      -8.2775      2.00000
     53      -8.2107      2.00000
     54      -8.1378      2.00000
     55      -8.1133      2.00000
     56      -7.9868      2.00000
     57      -7.5380      2.00000
     58      -7.5192      2.00000
     59      -7.4926      2.00000
     60      -7.4692      2.00000
     61      -7.3985      2.00000
     62      -7.3756      2.00000
     63      -7.3634      2.00000
     64      -7.3446      2.00000
     65      -7.1013      2.00000
     66      -7.0909      2.00000
     67      -7.0758      2.00000
     68      -7.0493      2.00000
     69      -6.7524      2.00000
     70      -6.6896      2.00000
     71      -6.6772      2.00000
     72      -6.6452      2.00000
     73      -6.5745      2.00000
     74      -6.5545      2.00000
     75      -6.4763      2.00000
     76      -6.4299      2.00000
     77      -6.3223      2.00000
     78      -6.3087      2.00000
     79      -6.2450      2.00000
     80      -6.2013      2.00000
     81      -5.9883      2.00000
     82      -5.9265      2.00000
     83      -5.8113      2.00000
     84      -5.7785      2.00000
     85      -5.6415      2.00000
     86      -5.6090      2.00000
     87      -5.5736      2.00000
     88      -5.5394      2.00000
     89      -5.5030      2.00000
     90      -5.4841      2.00000
     91      -5.4169      2.00000
     92      -5.3651      2.00000
     93      -5.2241      2.00000
     94      -5.1655      2.00000
     95      -5.1201      2.00000
     96      -5.1055      2.00000
     97      -4.8883      2.00000
     98      -4.8294      2.00000
     99      -4.7762      2.00000
    100      -4.7381      2.00000
    101      -4.6962      2.00000
    102      -4.6689      2.00000
    103      -4.6248      2.00000
    104      -4.6126      2.00000
    105      -4.5832      2.00000
    106      -4.5134      2.00000
    107      -4.4624      2.00000
    108      -4.4259      2.00000
    109      -4.2656      2.00000
    110      -4.2480      2.00000
    111      -4.2405      2.00000
    112      -4.2161      2.00000
    113      -4.1153      2.00000
    114      -4.0406      2.00000
    115      -4.0109      2.00000
    116      -3.8814      2.00000
    117      -3.3343      2.00000
    118      -3.1310      2.00000
    119      -2.9349      2.00000
    120      -2.8808      2.00000
    121      -2.8039      2.00000
    122      -2.7635      2.00000
    123      -2.6220      2.00000
    124      -2.5358      2.00000
    125      -2.4779      2.00000
    126      -2.4229      2.00000
    127      -2.3656      2.00000
    128      -2.3336      2.00000
    129      -2.2971      2.00000
    130      -2.2724      2.00000
    131      -2.2431      2.00000
    132      -2.2120      2.00000
    133      -2.1745      2.00000
    134      -2.1128      2.00000
    135      -2.0779      2.00000
    136      -2.0482      2.00000
    137      -2.0131      2.00000
    138      -1.9909      2.00000
    139      -1.9607      2.00000
    140      -1.9282      2.00000
    141      -1.8610      2.00000
    142      -1.8001      2.00000
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    144      -1.7384      2.00000
    145      -1.4828      2.00000
    146      -1.4481      2.00000
    147      -1.3471      2.00000
    148      -1.2883      2.00000
    149      -1.2335      2.00000
    150      -1.1687      2.00000
    151      -1.1352      2.00000
    152      -1.1059      2.00000
    153      -0.9556      2.00079
    154      -0.8922      2.01168
    155      -0.8305      2.05735
    156      -0.7745      2.02843
    157       3.5956      0.00000
    158       3.6410      0.00000
    159       3.7021      0.00000
    160       3.7621      0.00000
    161       3.8258      0.00000
    162       3.8759      0.00000
    163       3.9050      0.00000
    164       3.9480      0.00000
    165       4.1310      0.00000
    166       4.2150      0.00000
    167       4.2624      0.00000
    168       4.3315      0.00000
    169       5.0681      0.00000
    170       5.4356      0.00000
    171       5.5035      0.00000
    172       5.7120      0.00000
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    174       5.9903      0.00000
    175       6.0469      0.00000
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    177       6.3454      0.00000
    178       6.3973      0.00000
    179       6.4608      0.00000
    180       6.6029      0.00000
    181       7.0569      0.00000
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    183       7.2683      0.00000
    184       7.3392      0.00000
    185       7.6645      0.00000
    186       7.7654      0.00000
    187       7.8534      0.00000
    188       7.9519      0.00000
    189       8.0365      0.00000
    190       8.0691      0.00000
    191       8.1400      0.00000
    192       8.2208      0.00000
    193       8.3411      0.00000
    194       8.3687      0.00000
    195       8.4284      0.00000
    196       8.4795      0.00000
    197       8.6135      0.00000
    198       8.6655      0.00000
    199       8.8273      0.00000
    200       8.9423      0.00000
    201       9.0520      0.00000
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    203       9.1682      0.00000
    204       9.2756      0.00000
    205       9.3038      0.00000
    206       9.4132      0.00000
    207       9.5112      0.00000
    208       9.5719      0.00000
    209       9.6627      0.00000
    210       9.7462      0.00000
    211       9.8161      0.00000
    212       9.9060      0.00000
    213       9.9863      0.00000
    214      10.0344      0.00000
    215      10.1093      0.00000
    216      10.1509      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9940      2.00000
      3     -21.9658      2.00000
      4     -21.9527      2.00000
      5     -21.8772      2.00000
      6     -21.8756      2.00000
      7     -21.8419      2.00000
      8     -21.8351      2.00000
      9     -21.8119      2.00000
     10     -21.8006      2.00000
     11     -21.7845      2.00000
     12     -21.7751      2.00000
     13     -20.0492      2.00000
     14     -20.0342      2.00000
     15     -20.0327      2.00000
     16     -20.0317      2.00000
     17     -19.7782      2.00000
     18     -19.7496      2.00000
     19     -19.6997      2.00000
     20     -19.6828      2.00000
     21     -19.6020      2.00000
     22     -19.6007      2.00000
     23     -19.5469      2.00000
     24     -19.5451      2.00000
     25     -19.5061      2.00000
     26     -19.4993      2.00000
     27     -19.4673      2.00000
     28     -19.4640      2.00000
     29     -14.4801      2.00000
     30     -14.4655      2.00000
     31     -14.4646      2.00000
     32     -14.4634      2.00000
     33      -9.8357      2.00000
     34      -9.8070      2.00000
     35      -9.7568      2.00000
     36      -9.7153      2.00000
     37      -9.6379      2.00000
     38      -9.6263      2.00000
     39      -9.5866      2.00000
     40      -9.5590      2.00000
     41      -9.3847      2.00000
     42      -9.2987      2.00000
     43      -9.2660      2.00000
     44      -9.2202      2.00000
     45      -8.7177      2.00000
     46      -8.7130      2.00000
     47      -8.5857      2.00000
     48      -8.5828      2.00000
     49      -8.4124      2.00000
     50      -8.3597      2.00000
     51      -8.3051      2.00000
     52      -8.2773      2.00000
     53      -8.2133      2.00000
     54      -8.1346      2.00000
     55      -8.1133      2.00000
     56      -7.9878      2.00000
     57      -7.5383      2.00000
     58      -7.5192      2.00000
     59      -7.4923      2.00000
     60      -7.4693      2.00000
     61      -7.3987      2.00000
     62      -7.3756      2.00000
     63      -7.3631      2.00000
     64      -7.3448      2.00000
     65      -7.0994      2.00000
     66      -7.0917      2.00000
     67      -7.0760      2.00000
     68      -7.0499      2.00000
     69      -6.7528      2.00000
     70      -6.6883      2.00000
     71      -6.6779      2.00000
     72      -6.6448      2.00000
     73      -6.5744      2.00000
     74      -6.5558      2.00000
     75      -6.4765      2.00000
     76      -6.4298      2.00000
     77      -6.3220      2.00000
     78      -6.3080      2.00000
     79      -6.2449      2.00000
     80      -6.2018      2.00000
     81      -5.9884      2.00000
     82      -5.9264      2.00000
     83      -5.8110      2.00000
     84      -5.7790      2.00000
     85      -5.6417      2.00000
     86      -5.6086      2.00000
     87      -5.5737      2.00000
     88      -5.5393      2.00000
     89      -5.5026      2.00000
     90      -5.4842      2.00000
     91      -5.4165      2.00000
     92      -5.3651      2.00000
     93      -5.2256      2.00000
     94      -5.1656      2.00000
     95      -5.1195      2.00000
     96      -5.1057      2.00000
     97      -4.8878      2.00000
     98      -4.8295      2.00000
     99      -4.7759      2.00000
    100      -4.7381      2.00000
    101      -4.6962      2.00000
    102      -4.6690      2.00000
    103      -4.6249      2.00000
    104      -4.6125      2.00000
    105      -4.5831      2.00000
    106      -4.5134      2.00000
    107      -4.4624      2.00000
    108      -4.4258      2.00000
    109      -4.2657      2.00000
    110      -4.2479      2.00000
    111      -4.2404      2.00000
    112      -4.2159      2.00000
    113      -4.1149      2.00000
    114      -4.0407      2.00000
    115      -4.0111      2.00000
    116      -3.8816      2.00000
    117      -3.3341      2.00000
    118      -3.1308      2.00000
    119      -2.9351      2.00000
    120      -2.8807      2.00000
    121      -2.8041      2.00000
    122      -2.7639      2.00000
    123      -2.6222      2.00000
    124      -2.5354      2.00000
    125      -2.4781      2.00000
    126      -2.4230      2.00000
    127      -2.3656      2.00000
    128      -2.3336      2.00000
    129      -2.2973      2.00000
    130      -2.2728      2.00000
    131      -2.2432      2.00000
    132      -2.2113      2.00000
    133      -2.1742      2.00000
    134      -2.1126      2.00000
    135      -2.0780      2.00000
    136      -2.0482      2.00000
    137      -2.0129      2.00000
    138      -1.9902      2.00000
    139      -1.9608      2.00000
    140      -1.9286      2.00000
    141      -1.8610      2.00000
    142      -1.8003      2.00000
    143      -1.7546      2.00000
    144      -1.7390      2.00000
    145      -1.4824      2.00000
    146      -1.4485      2.00000
    147      -1.3476      2.00000
    148      -1.2882      2.00000
    149      -1.2332      2.00000
    150      -1.1689      2.00000
    151      -1.1347      2.00000
    152      -1.1053      2.00000
    153      -0.9560      2.00077
    154      -0.8916      2.01190
    155      -0.8312      2.05674
    156      -0.7745      2.02853
    157       3.5959      0.00000
    158       3.6408      0.00000
    159       3.7017      0.00000
    160       3.7624      0.00000
    161       3.8262      0.00000
    162       3.8753      0.00000
    163       3.9051      0.00000
    164       3.9482      0.00000
    165       4.1312      0.00000
    166       4.2152      0.00000
    167       4.2620      0.00000
    168       4.3315      0.00000
    169       5.0681      0.00000
    170       5.4356      0.00000
    171       5.5035      0.00000
    172       5.7125      0.00000
    173       5.8470      0.00000
    174       5.9909      0.00000
    175       6.0469      0.00000
    176       6.1655      0.00000
    177       6.3459      0.00000
    178       6.3971      0.00000
    179       6.4608      0.00000
    180       6.6033      0.00000
    181       7.0557      0.00000
    182       7.1062      0.00000
    183       7.2683      0.00000
    184       7.3396      0.00000
    185       7.6644      0.00000
    186       7.7645      0.00000
    187       7.8551      0.00000
    188       7.9516      0.00000
    189       8.0364      0.00000
    190       8.0685      0.00000
    191       8.1407      0.00000
    192       8.2215      0.00000
    193       8.3411      0.00000
    194       8.3685      0.00000
    195       8.4282      0.00000
    196       8.4790      0.00000
    197       8.6122      0.00000
    198       8.6650      0.00000
    199       8.8269      0.00000
    200       8.9438      0.00000
    201       9.0517      0.00000
    202       9.1152      0.00000
    203       9.1682      0.00000
    204       9.2751      0.00000
    205       9.3041      0.00000
    206       9.4126      0.00000
    207       9.5135      0.00000
    208       9.5719      0.00000
    209       9.6623      0.00000
    210       9.7468      0.00000
    211       9.8169      0.00000
    212       9.8999      0.00000
    213       9.9886      0.00000
    214      10.0328      0.00000
    215      10.1103      0.00000
    216      10.1561      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.379  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.624   0.022   0.094
  0.037  -0.046  -0.017  -9.408  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.482
 -0.127   0.162  11.624   0.022   0.094 -14.097  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.914  -0.054
 -0.039   0.049   0.094   0.040  11.482  -0.126  -0.054 -13.906
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.132
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.655
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.588   0.084   0.000   0.672
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.217   2.759   0.000   3.976
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.949 131.269  39.663 249.881

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.53: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.04857 -2965.08487 -3818.78921    -0.03472     0.10549    -0.02534
  Hartree  3196.45512  3660.99521  3275.27616     0.01508    -0.03663     0.00792
  E(xc)   -1437.41430 -1435.01527 -1436.89200     0.00029    -0.00101     0.00033
  Local   -3194.85531 -4499.90332 -3309.96145    -0.00102     0.03376    -0.00313
  n-local  -948.40267  -979.46148  -965.31205     0.00335    -0.01178     0.00004
  augment   313.69535   319.29799   317.86459    -0.00003    -0.00013     0.00055
  Kinetic  5261.27083  5254.23890  5293.52739     0.00760     0.00328     0.00782
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89419     0.26090     0.90717    -0.00945     0.09298    -0.01181
  in kB       1.87484     0.54704     1.90205    -0.01981     0.19495    -0.02476
  external pressure =        1.44 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.884E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.146E-02 -.562E-03 0.275E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.523E-03 -.271E-03 -.265E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.384E-03 -.103E-03 0.272E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.615E-03 0.130E-03 -.271E-02
   0.834E+02 -.987E+02 -.105E+03   -.123E+03 0.913E+02 0.117E+03   0.392E+02 0.740E+01 -.117E+02   0.962E-03 0.255E-02 0.367E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.586E-03 -.380E-03 -.296E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.107E-02 0.649E-03 0.255E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.411E-03 -.454E-03 -.233E-02
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.250E-03 0.936E-06 0.118E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.496E-03 0.743E-03 -.131E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.203E-04 -.514E-03 0.171E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.768E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.845E-03 0.104E-02 -.256E-02
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.445E-03 -.316E-03 0.132E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.132E-02 0.568E-03 -.159E-02
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.459E-03 0.177E-04 0.149E-02
   0.641E+02 -.753E+02 0.128E+03   -.471E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.150E-02 0.351E-03 -.215E-02
   -.820E+02 -.160E+03 -.483E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.145E-02 -.236E-03 0.237E-02
   0.820E+02 0.160E+03 -.485E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.271E-03 0.181E-03 -.245E-02
   -.820E+02 0.160E+03 -.482E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.887E-03 -.149E-02 0.280E-02
   0.820E+02 -.160E+03 -.485E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.338E-03 0.198E-04 -.262E-02
   0.995E+01 -.161E+03 0.414E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.339E+02   0.264E-03 -.517E-03 -.225E-03
   -.995E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   0.384E-03 0.174E-03 -.535E-05
   0.996E+01 0.161E+03 0.414E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.339E+02   -.376E-03 -.125E-02 -.438E-03
   -.996E+01 -.161E+03 0.412E+01   0.198E+02 0.185E+03 0.297E+02   -.984E+01 -.245E+02 -.339E+02   -.301E-03 -.292E-03 -.114E-03
   -.587E+02 0.811E+02 0.410E+02   0.631E+02 -.860E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   -.252E-03 0.221E-03 0.158E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.541E-03 -.410E-03 -.172E-02
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.494E+01 0.395E+01   0.368E-03 0.450E-03 0.178E-02
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.528E-03 -.246E-03 -.169E-02
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   -.256E-03 -.187E-03 0.127E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.635E-03 0.474E-03 -.148E-02
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.187E-03 -.243E-03 0.172E-02
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.880E-03 0.347E-03 -.173E-02
   -.271E+02 0.110E+03 -.467E+01   0.274E+02 -.118E+03 0.452E+01   -.290E+00 0.777E+01 0.151E+00   0.835E-03 -.458E-04 0.853E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.454E+01   0.289E+00 -.777E+01 0.151E+00   0.895E-04 0.768E-04 -.890E-03
   -.271E+02 -.110E+03 -.467E+01   0.274E+02 0.118E+03 0.452E+01   -.289E+00 -.777E+01 0.151E+00   -.401E-03 -.552E-03 0.104E-02
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.454E+01   0.289E+00 0.777E+01 0.151E+00   -.415E-04 -.140E-03 -.951E-03
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.133E-03 0.114E-03 0.359E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.120E-03 -.870E-04 -.362E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   -.460E-04 0.171E-03 0.436E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.172E-03 -.139E-03 -.512E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.219E-03 -.335E-04 0.525E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.122E-03 0.884E-04 -.482E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.135E-03 -.155E-03 0.541E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.153E-03 0.776E-04 -.495E-03
   -.709E+01 0.548E+02 -.742E+00   0.740E+01 -.604E+02 0.644E+00   -.312E+00 0.569E+01 0.946E-01   0.247E-03 0.117E-03 0.270E-03
   0.709E+01 -.548E+02 -.745E+00   -.740E+01 0.604E+02 0.648E+00   0.312E+00 -.569E+01 0.946E-01   0.289E-04 0.450E-04 -.219E-03
   -.709E+01 -.548E+02 -.741E+00   0.740E+01 0.604E+02 0.643E+00   -.312E+00 -.569E+01 0.947E-01   -.146E-03 0.608E-04 0.418E-03
   0.709E+01 0.548E+02 -.745E+00   -.740E+01 -.604E+02 0.648E+00   0.312E+00 0.569E+01 0.946E-01   -.198E-04 -.705E-04 -.191E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.253E-03 -.228E-03 0.171E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.216E-04 0.121E-03 -.370E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.155E-03 -.151E-03 0.289E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.402E-04 0.142E-05 -.325E-03
   0.336E+01 0.251E+02 0.307E+02   -.261E+01 -.299E+02 -.357E+02   -.747E+00 0.476E+01 0.485E+01   -.377E-03 0.536E-03 0.959E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.352E+02   0.728E+00 -.464E+01 0.479E+01   0.194E-04 -.493E-04 -.379E-03
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.143E-03 -.196E-04 0.381E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.334E-04 -.267E-04 -.321E-03
   -.389E+02 0.792E+00 -.191E+02   0.437E+02 -.177E+01 0.237E+02   -.472E+01 0.995E+00 -.457E+01   -.249E-03 -.230E-03 -.384E-05
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.691E-05 0.546E-04 -.946E-04
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.201E-03 -.238E-04 0.739E-04
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.170E-04 -.338E-04 -.163E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.476E-04 -.567E-03 -.273E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.697E-04 0.698E-04 -.123E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.106E-03 -.118E-03 0.374E-05
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.711E-04 0.160E-04 -.247E-04
   0.157E+02 0.323E+02 -.306E+02   -.153E+02 -.375E+02 0.352E+02   -.434E+00 0.528E+01 -.467E+01   -.720E-04 0.447E-03 -.420E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.106E-03 0.749E-04 0.502E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.856E-04 0.724E-04 0.271E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.822E-04 -.798E-04 0.269E-04
   -.510E+02 -.139E+00 0.462E+02   0.559E+02 0.804E+00 -.490E+02   -.492E+01 -.574E+00 0.295E+01   -.141E-02 -.401E-02 -.184E-02
   0.511E+02 -.347E+00 0.463E+02   -.560E+02 -.114E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.117E-03 0.196E-03 -.146E-02
   -.511E+02 -.346E+00 0.464E+02   0.561E+02 -.114E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   0.547E-03 -.320E-03 0.114E-02
   0.511E+02 0.347E+00 0.463E+02   -.561E+02 0.114E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.103E-03 -.103E-03 -.125E-02
   0.140E+03 0.201E+02 0.402E+01   -.168E+03 -.250E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.210E-02 -.565E-03 0.915E-03
   -.140E+03 -.201E+02 0.402E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.491E-03 0.223E-03 -.100E-02
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.254E-03 -.206E-03 0.687E-03
   -.140E+03 0.201E+02 0.403E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.193E-03 -.184E-03 -.604E-03
   -.310E+02 0.555E+01 -.110E+01   0.303E+02 -.570E+01 0.982E+00   0.647E+00 0.148E+00 0.114E+00   0.205E-02 0.766E-03 0.413E-02
   0.310E+02 -.555E+01 -.112E+01   -.303E+02 0.570E+01 0.101E+01   -.644E+00 -.146E+00 0.114E+00   -.102E-02 -.193E-03 -.477E-02
   -.310E+02 -.555E+01 -.111E+01   0.304E+02 0.572E+01 0.984E+00   0.634E+00 -.160E+00 0.114E+00   -.440E-03 -.164E-02 0.540E-02
   0.310E+02 0.555E+01 -.112E+01   -.304E+02 -.570E+01 0.101E+01   -.641E+00 0.146E+00 0.112E+00   0.134E-02 0.512E-03 -.635E-02
 -----------------------------------------------------------------------------------------------
   -.443E-01 0.784E-01 -.870E+02   -.231E-12 -.400E-12 0.675E-13   0.446E-01 -.719E-01 0.868E+02   -.115E-02 -.568E-02 -.702E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.005640      0.004511      0.004141
      5.85174      4.41008      7.77832         0.008378     -0.000526      0.002883
      7.23227      0.58482      2.05292        -0.008712     -0.000862      0.002974
      1.49040      7.06570      7.77832         0.008208      0.000636      0.002122
      1.17849      1.78907      2.03720         0.003133     -0.000675      0.000878
      7.54419      5.86146      7.76259         0.001988     -0.006350      0.002591
      5.53982      2.03619      2.03720        -0.001927     -0.006628      0.003413
      3.18285      5.61433      7.76259         0.001930      0.006240      0.001702
      3.88750      5.58035      0.47905        -0.001410      0.001269     -0.001630
      4.83517      2.07017      6.20445         0.001277     -0.001248     -0.000993
      8.24884      5.89543      0.47905        -0.001357     -0.001203     -0.000762
      0.47384      1.75509      6.20445         0.001480      0.001693     -0.002815
      2.19921      7.04183      0.44383         0.003321     -0.001343     -0.001197
      6.52346      0.60869      6.16923        -0.002818      0.000217     -0.000854
      6.56055      4.43396      0.44383         0.002978      0.000555     -0.000365
      2.16213      3.21657      6.16923        -0.003455     -0.000289     -0.002637
      4.95944      4.93485      3.06032         0.002214     -0.004389     -0.005287
      3.76324      2.71567      8.78572        -0.002101      0.004392     -0.006598
      0.59810      6.54093      3.06032         0.002359      0.000837     -0.004326
      8.12457      1.10959      8.78572        -0.001976     -0.004411     -0.006425
      4.40000      4.87738      5.22096        -0.000282     -0.006163      0.002328
      4.32268      2.77314     10.94636         0.000229      0.006575      0.001780
      0.03866      6.59841      5.22096         0.000128      0.005750      0.002512
      8.68401      1.05212     10.94636        -0.000268     -0.006791      0.000742
      2.37244      2.12406      1.73943         0.005106     -0.020711     -0.013476
      6.35023      5.52646      7.46483        -0.014401      0.015807     -0.013397
      6.73378      1.70120      1.73943         0.015177      0.016869     -0.014501
      1.98889      5.94933      7.46483        -0.014019     -0.015709     -0.013583
      2.81168      6.04831      0.95156        -0.005895     -0.006728      0.013272
      5.91099      1.60222      6.67695         0.005047      0.007347      0.012804
      7.17302      5.42748      0.95156        -0.005380      0.007059      0.013191
      1.54966      2.22304      6.67695         0.005666     -0.007451      0.013629
      4.70718      4.30298      4.13649        -0.000868      0.014631      0.004746
      4.01549      3.34754      9.86189         0.000986     -0.014655      0.005856
      0.34584      7.17281      4.13649        -0.000998     -0.014612      0.005623
      8.37683      0.47772      9.86189         0.000991      0.014795      0.005945
      2.98832      1.39735      1.17067         0.000061      0.002679      0.000241
      5.73435      6.25318      6.89606         0.000976     -0.002154      0.001062
      7.34966      2.42791      1.17067        -0.000804     -0.002455      0.001286
      1.37301      5.22261      6.89606         0.000970      0.002154      0.001112
      2.37727      5.57205      1.85315         0.000444      0.000966     -0.000706
      6.34540      2.07847      7.57855        -0.000275     -0.001144     -0.000485
      6.73861      5.90374      1.85315         0.000303     -0.001129     -0.000553
      1.98406      1.74679      7.57855        -0.000347      0.001194     -0.000564
      4.76269      3.19589      4.11436        -0.000177      0.000889     -0.001271
      3.95998      4.45464      9.83976         0.000173     -0.001008     -0.001269
      0.40136      0.62937      4.11436        -0.000198     -0.001232     -0.001585
      8.32132      7.02115      9.83976         0.000181      0.000950     -0.001329
      0.71609      4.85159      3.46300         0.000745     -0.000215     -0.010464
      8.00658      2.79893      9.18840         0.000737     -0.002478      0.001441
      5.07743      6.62420      3.46300        -0.000789     -0.002405      0.001339
      3.64524      1.02633      9.18840         0.000759      0.002429      0.001448
      0.74117      3.15247      3.13824         0.007881     -0.086446     -0.134783
      7.98150      4.49805      8.85614         0.002763     -0.007531      0.007846
      5.10251      0.67279      3.13074        -0.002906     -0.007502      0.007700
      3.62016      6.97773      8.85614         0.002785      0.007492      0.007774
      1.38574      3.72703      4.60455        -0.002253      0.013507      0.004656
      7.33694      3.92350     10.32994         0.002756     -0.002771     -0.007011
      5.74708      0.09823      4.60455        -0.002765     -0.002670     -0.006896
      2.97560      7.55229     10.32994         0.002666      0.002718     -0.006785
      7.95018      4.68042      4.99747         0.003458     -0.003520     -0.001740
      0.77249      2.97011     10.72287        -0.003590      0.003921     -0.001302
      3.58884      6.79537      4.99747         0.003738      0.003905     -0.001504
      5.13383      0.85515     10.72287        -0.003647     -0.003843     -0.001587
      8.13240      3.03149      5.17369        -0.000476      0.005983     -0.002327
      0.59027      4.61903     10.89909         0.000749     -0.006996     -0.003835
      3.77106      0.79377      5.17369        -0.000504     -0.006842     -0.003801
      4.95161      6.85675     10.89909         0.000621      0.006777     -0.003885
      0.63090      3.88174      3.88237         0.000324      0.087597      0.135823
      8.09177      3.76879      9.60776        -0.009249      0.005355     -0.001320
      4.99224      7.59405      3.88237         0.009150      0.005356     -0.001566
      3.73043      0.05648      9.60776        -0.009254     -0.005299     -0.001190
      8.04581      3.79255      4.47702        -0.015055     -0.001319      0.005936
      0.67686      3.85797     10.20242         0.010429      0.004131      0.003587
      3.68447      0.03271      4.47702        -0.010589      0.004072      0.003788
      5.03820      7.61781     10.20242         0.010514     -0.004122      0.003207
      4.72373      3.82033      1.26521        -0.000752     -0.000089     -0.001501
      3.99894      3.83020      6.99060        -0.000053     -0.000506     -0.001141
      0.36239      0.00493      1.26521         0.002382      0.002699     -0.001369
      8.36028      7.64559      6.99060        -0.000973      0.000459     -0.000762
 -----------------------------------------------------------------------------------
    total drift:                               -0.000780      0.000841     -0.157345


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62143241 eV

  energy  without entropy=     -482.63858278  energy(sigma->0) =     -482.62714920

 d Force = 0.4462759E-04[-0.166E-02, 0.175E-02]  d Energy = 0.5319793E-04-0.857E-05
 d Force =-0.4819174E+00[-0.492E+00,-0.472E+00]  d Ewald  =-0.4818876E+00-0.299E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  48/ 66
  Displacement:        1/  2
  Total:              95/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   41.15: real time   41.30


----------------------------------------- Iteration   97(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.42: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.52: real time    5.52

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) : 0.4170975E-04  (-0.4683598E-02)
 number of electron     312.0020653 magnetization 
 augmentation part       51.5857720 magnetization 

 Broyden mixing:
  rms(total) = 0.10228E-01    rms(broyden)= 0.10221E-01
  rms(prec ) = 0.11440E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.36867869
  -Hartree energ DENC   =    -10132.52627287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33239057
  PAW double counting   =     28143.63632971   -28904.77919504
  entropy T*S    EENTRO =         0.01725628
  eigenvalues    EBANDS =     -2544.32241945
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62139102 eV

  energy without entropy =     -482.63864730  energy(sigma->0) =     -482.62714311


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   97(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.42: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.51

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.2466917E-04  (-0.7736506E-04)
 number of electron     312.0020653 magnetization 
 augmentation part       51.5861374 magnetization 

 Broyden mixing:
  rms(total) = 0.56820E-02    rms(broyden)= 0.56804E-02
  rms(prec ) = 0.63296E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6574
  1.6574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.36867869
  -Hartree energ DENC   =    -10132.40632239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32547328
  PAW double counting   =     28142.07154667   -28903.21078138
  entropy T*S    EENTRO =         0.01729487
  eigenvalues    EBANDS =     -2544.43909719
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62136635 eV

  energy without entropy =     -482.63866122  energy(sigma->0) =     -482.62713131


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   97(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.42: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.49: real time    5.51

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.1280368E-04  (-0.1438007E-04)
 number of electron     312.0020653 magnetization 
 augmentation part       51.5863553 magnetization 

 Broyden mixing:
  rms(total) = 0.20165E-02    rms(broyden)= 0.20155E-02
  rms(prec ) = 0.23394E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4953
  1.0222  1.9684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.36867869
  -Hartree energ DENC   =    -10132.33236214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32173288
  PAW double counting   =     28140.78470322   -28901.92034995
  entropy T*S    EENTRO =         0.01732350
  eigenvalues    EBANDS =     -2544.51292085
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62135355 eV

  energy without entropy =     -482.63867704  energy(sigma->0) =     -482.62712805


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   97(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.56: real time    5.56
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.63: real time    5.64

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) : 0.1580843E-05  (-0.2142223E-05)
 number of electron     312.0020653 magnetization 
 augmentation part       51.5863124 magnetization 

 Broyden mixing:
  rms(total) = 0.10565E-02    rms(broyden)= 0.10563E-02
  rms(prec ) = 0.11860E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5190
  2.4160  1.0705  1.0705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.36867869
  -Hartree energ DENC   =    -10132.33531136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32215437
  PAW double counting   =     28140.45071805   -28901.58817924
  entropy T*S    EENTRO =         0.01732661
  eigenvalues    EBANDS =     -2544.50858017
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62135197 eV

  energy without entropy =     -482.63867857  energy(sigma->0) =     -482.62712750


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   97(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.04: real time    6.05
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.08: real time    6.11

 eigenvalue-minimisations  :  4968
 total energy-change (2. order) :-0.4384165E-06  (-0.6092008E-06)
 number of electron     312.0020653 magnetization 
 augmentation part       51.5863124 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.36867869
  -Hartree energ DENC   =    -10132.32897286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32203676
  PAW double counting   =     28140.16883791   -28901.30674391
  entropy T*S    EENTRO =         0.01733189
  eigenvalues    EBANDS =     -2544.51436198
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62135240 eV

  energy without entropy =     -482.63868429  energy(sigma->0) =     -482.62712970


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8721
   2-  1s   -505.8698
   3-  1s   -505.8695
   4-  1s   -505.8697
   5-  1s   -506.0346
   6-  1s   -506.0274
   7-  1s   -506.0272
   8-  1s   -506.0274
   9-  1s   -506.0322
  10-  1s   -506.0325
  11-  1s   -506.0316
  12-  1s   -506.0313
  13-  1s   -506.1474
  14-  1s   -506.1473
  15-  1s   -506.1467
  16-  1s   -506.1461
  17-  1s   -505.9740
  18-  1s   -505.9743
  19-  1s   -505.9726
  20-  1s   -505.9745
  21-  1s   -505.9162
  22-  1s   -505.9169
  23-  1s   -505.9151
  24-  1s   -505.9172
  25-  1s   -267.2619
  26-  1s   -267.2575
  27-  1s   -267.2578
  28-  1s   -267.2574
  29-  1s   -267.3745
  30-  1s   -267.3743
  31-  1s   -267.3738
  32-  1s   -267.3733
  33-  1s   -267.2750
  34-  1s   -267.2754
  35-  1s   -267.2738
  36-  1s   -267.2757
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3121
  70-  1s   -378.3147
  71-  1s   -378.3145
  72-  1s   -378.3146
  73-  1s   -376.6092
  74-  1s   -376.6145
  75-  1s   -376.6141
  76-  1s   -376.6140
  77-  1s  -9518.5430  2s  -1151.9870  2p   -997.6373  3s   -123.5716  3p    -77.7690
     
  78-  1s  -9518.5445  2s  -1151.9885  2p   -997.6388  3s   -123.5726  3p    -77.7699
     
  79-  1s  -9518.5436  2s  -1151.9877  2p   -997.6379  3s   -123.5723  3p    -77.7697
     
  80-  1s  -9518.5445  2s  -1151.9885  2p   -997.6387  3s   -123.5725  3p    -77.7698
     

 E-fermi :  -0.6839     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0697      2.00000
      2     -22.0261      2.00000
      3     -21.9418      2.00000
      4     -21.9398      2.00000
      5     -21.8696      2.00000
      6     -21.8681      2.00000
      7     -21.8350      2.00000
      8     -21.8229      2.00000
      9     -21.8089      2.00000
     10     -21.7917      2.00000
     11     -21.7855      2.00000
     12     -21.7677      2.00000
     13     -20.0403      2.00000
     14     -20.0336      2.00000
     15     -20.0315      2.00000
     16     -20.0179      2.00000
     17     -19.8457      2.00000
     18     -19.7952      2.00000
     19     -19.6586      2.00000
     20     -19.6541      2.00000
     21     -19.6002      2.00000
     22     -19.5819      2.00000
     23     -19.5561      2.00000
     24     -19.5424      2.00000
     25     -19.5185      2.00000
     26     -19.4698      2.00000
     27     -19.4681      2.00000
     28     -19.4659      2.00000
     29     -14.4690      2.00000
     30     -14.4659      2.00000
     31     -14.4614      2.00000
     32     -14.4487      2.00000
     33      -9.9359      2.00000
     34      -9.8825      2.00000
     35      -9.8635      2.00000
     36      -9.8043      2.00000
     37      -9.7412      2.00000
     38      -9.6701      2.00000
     39      -9.5970      2.00000
     40      -9.5907      2.00000
     41      -9.2706      2.00000
     42      -9.1533      2.00000
     43      -9.1307      2.00000
     44      -9.0394      2.00000
     45      -8.5979      2.00000
     46      -8.5946      2.00000
     47      -8.5862      2.00000
     48      -8.5649      2.00000
     49      -8.5223      2.00000
     50      -8.5214      2.00000
     51      -8.2603      2.00000
     52      -8.2434      2.00000
     53      -8.2304      2.00000
     54      -8.2220      2.00000
     55      -7.8144      2.00000
     56      -7.6451      2.00000
     57      -7.6282      2.00000
     58      -7.6094      2.00000
     59      -7.5379      2.00000
     60      -7.4429      2.00000
     61      -7.4298      2.00000
     62      -7.4202      2.00000
     63      -7.3520      2.00000
     64      -7.3360      2.00000
     65      -7.1515      2.00000
     66      -7.1357      2.00000
     67      -7.1277      2.00000
     68      -7.0474      2.00000
     69      -6.8055      2.00000
     70      -6.7703      2.00000
     71      -6.7388      2.00000
     72      -6.7286      2.00000
     73      -6.6521      2.00000
     74      -6.5490      2.00000
     75      -6.4859      2.00000
     76      -6.3976      2.00000
     77      -6.2664      2.00000
     78      -6.2072      2.00000
     79      -6.1102      2.00000
     80      -6.0835      2.00000
     81      -6.0540      2.00000
     82      -5.9080      2.00000
     83      -5.7576      2.00000
     84      -5.7154      2.00000
     85      -5.6810      2.00000
     86      -5.5974      2.00000
     87      -5.5754      2.00000
     88      -5.5553      2.00000
     89      -5.4957      2.00000
     90      -5.4486      2.00000
     91      -5.4184      2.00000
     92      -5.4031      2.00000
     93      -5.3010      2.00000
     94      -5.2321      2.00000
     95      -5.1428      2.00000
     96      -5.0646      2.00000
     97      -4.9869      2.00000
     98      -4.9596      2.00000
     99      -4.8245      2.00000
    100      -4.7702      2.00000
    101      -4.7554      2.00000
    102      -4.6337      2.00000
    103      -4.5857      2.00000
    104      -4.5695      2.00000
    105      -4.5187      2.00000
    106      -4.4825      2.00000
    107      -4.4399      2.00000
    108      -4.4197      2.00000
    109      -4.2612      2.00000
    110      -4.2437      2.00000
    111      -4.2042      2.00000
    112      -4.1352      2.00000
    113      -4.0991      2.00000
    114      -3.8963      2.00000
    115      -3.7729      2.00000
    116      -3.7679      2.00000
    117      -3.7471      2.00000
    118      -3.3500      2.00000
    119      -2.9825      2.00000
    120      -2.8450      2.00000
    121      -2.8108      2.00000
    122      -2.7222      2.00000
    123      -2.6725      2.00000
    124      -2.6627      2.00000
    125      -2.5908      2.00000
    126      -2.5056      2.00000
    127      -2.4767      2.00000
    128      -2.4441      2.00000
    129      -2.3615      2.00000
    130      -2.3131      2.00000
    131      -2.2927      2.00000
    132      -2.2902      2.00000
    133      -2.2037      2.00000
    134      -2.1685      2.00000
    135      -2.1085      2.00000
    136      -2.0879      2.00000
    137      -2.0763      2.00000
    138      -2.0563      2.00000
    139      -1.8706      2.00000
    140      -1.8648      2.00000
    141      -1.8271      2.00000
    142      -1.6539      2.00000
    143      -1.6415      2.00000
    144      -1.6304      2.00000
    145      -1.3530      2.00000
    146      -1.3065      2.00000
    147      -1.3059      2.00000
    148      -1.2425      2.00000
    149      -1.2414      2.00000
    150      -1.2135      2.00000
    151      -1.1639      2.00000
    152      -1.0567      2.00000
    153      -1.0265      2.00001
    154      -0.8158      2.06851
    155      -0.7476      1.87193
    156      -0.6976      1.22904
    157       3.5926      0.00000
    158       3.6313      0.00000
    159       3.6913      0.00000
    160       3.7623      0.00000
    161       3.7816      0.00000
    162       3.8888      0.00000
    163       4.0242      0.00000
    164       4.0730      0.00000
    165       4.1126      0.00000
    166       4.1255      0.00000
    167       4.2111      0.00000
    168       4.3913      0.00000
    169       4.6190      0.00000
    170       5.1038      0.00000
    171       5.7015      0.00000
    172       5.8611      0.00000
    173       6.0743      0.00000
    174       6.1383      0.00000
    175       6.3198      0.00000
    176       6.3984      0.00000
    177       6.5804      0.00000
    178       6.5961      0.00000
    179       6.7141      0.00000
    180       6.7671      0.00000
    181       6.8683      0.00000
    182       7.1130      0.00000
    183       7.1322      0.00000
    184       7.4104      0.00000
    185       7.4685      0.00000
    186       7.6086      0.00000
    187       7.7287      0.00000
    188       7.7430      0.00000
    189       7.8677      0.00000
    190       7.9218      0.00000
    191       8.0123      0.00000
    192       8.2306      0.00000
    193       8.2324      0.00000
    194       8.2659      0.00000
    195       8.3169      0.00000
    196       8.4357      0.00000
    197       8.5593      0.00000
    198       8.7085      0.00000
    199       8.7356      0.00000
    200       8.7654      0.00000
    201       8.9242      0.00000
    202       9.0865      0.00000
    203       9.2592      0.00000
    204       9.2751      0.00000
    205       9.2782      0.00000
    206       9.3787      0.00000
    207       9.4436      0.00000
    208       9.5954      0.00000
    209       9.7435      0.00000
    210       9.7458      0.00000
    211       9.7591      0.00000
    212       9.9030      0.00000
    213       9.9971      0.00000
    214      10.1707      0.00000
    215      10.1799      0.00000
    216      10.1878      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0435      2.00000
      2     -22.0049      2.00000
      3     -21.9830      2.00000
      4     -21.9605      2.00000
      5     -21.8572      2.00000
      6     -21.8543      2.00000
      7     -21.8362      2.00000
      8     -21.8299      2.00000
      9     -21.8075      2.00000
     10     -21.8006      2.00000
     11     -21.7826      2.00000
     12     -21.7721      2.00000
     13     -20.0377      2.00000
     14     -20.0339      2.00000
     15     -20.0326      2.00000
     16     -20.0182      2.00000
     17     -19.8037      2.00000
     18     -19.7604      2.00000
     19     -19.7130      2.00000
     20     -19.6909      2.00000
     21     -19.5790      2.00000
     22     -19.5613      2.00000
     23     -19.5503      2.00000
     24     -19.5418      2.00000
     25     -19.5158      2.00000
     26     -19.4902      2.00000
     27     -19.4744      2.00000
     28     -19.4721      2.00000
     29     -14.4671      2.00000
     30     -14.4651      2.00000
     31     -14.4631      2.00000
     32     -14.4492      2.00000
     33      -9.9198      2.00000
     34      -9.8900      2.00000
     35      -9.8381      2.00000
     36      -9.8088      2.00000
     37      -9.7193      2.00000
     38      -9.6557      2.00000
     39      -9.6425      2.00000
     40      -9.6174      2.00000
     41      -9.2398      2.00000
     42      -9.1823      2.00000
     43      -9.0577      2.00000
     44      -9.0250      2.00000
     45      -8.6108      2.00000
     46      -8.6001      2.00000
     47      -8.5847      2.00000
     48      -8.5714      2.00000
     49      -8.4771      2.00000
     50      -8.4168      2.00000
     51      -8.2989      2.00000
     52      -8.2578      2.00000
     53      -8.2421      2.00000
     54      -8.1883      2.00000
     55      -8.1092      2.00000
     56      -7.9651      2.00000
     57      -7.5914      2.00000
     58      -7.5271      2.00000
     59      -7.4516      2.00000
     60      -7.4190      2.00000
     61      -7.4185      2.00000
     62      -7.3914      2.00000
     63      -7.3869      2.00000
     64      -7.3547      2.00000
     65      -7.1411      2.00000
     66      -7.1285      2.00000
     67      -7.0790      2.00000
     68      -7.0554      2.00000
     69      -6.7836      2.00000
     70      -6.7297      2.00000
     71      -6.6845      2.00000
     72      -6.6356      2.00000
     73      -6.5883      2.00000
     74      -6.5624      2.00000
     75      -6.4226      2.00000
     76      -6.3955      2.00000
     77      -6.3070      2.00000
     78      -6.2471      2.00000
     79      -6.2127      2.00000
     80      -6.1391      2.00000
     81      -5.9831      2.00000
     82      -5.8488      2.00000
     83      -5.8428      2.00000
     84      -5.7270      2.00000
     85      -5.6897      2.00000
     86      -5.6149      2.00000
     87      -5.5818      2.00000
     88      -5.5563      2.00000
     89      -5.5085      2.00000
     90      -5.4920      2.00000
     91      -5.4293      2.00000
     92      -5.4174      2.00000
     93      -5.1944      2.00000
     94      -5.1600      2.00000
     95      -5.1477      2.00000
     96      -5.0737      2.00000
     97      -4.8655      2.00000
     98      -4.8117      2.00000
     99      -4.7857      2.00000
    100      -4.6905      2.00000
    101      -4.6798      2.00000
    102      -4.6271      2.00000
    103      -4.6245      2.00000
    104      -4.5690      2.00000
    105      -4.5657      2.00000
    106      -4.5122      2.00000
    107      -4.4954      2.00000
    108      -4.4380      2.00000
    109      -4.2513      2.00000
    110      -4.2294      2.00000
    111      -4.1601      2.00000
    112      -4.1436      2.00000
    113      -4.1033      2.00000
    114      -4.0452      2.00000
    115      -4.0242      2.00000
    116      -3.9787      2.00000
    117      -3.6310      2.00000
    118      -3.2889      2.00000
    119      -3.2723      2.00000
    120      -3.1073      2.00000
    121      -2.6449      2.00000
    122      -2.6425      2.00000
    123      -2.5925      2.00000
    124      -2.5397      2.00000
    125      -2.4784      2.00000
    126      -2.4321      2.00000
    127      -2.3999      2.00000
    128      -2.3958      2.00000
    129      -2.3101      2.00000
    130      -2.2708      2.00000
    131      -2.2420      2.00000
    132      -2.2007      2.00000
    133      -2.1939      2.00000
    134      -2.1644      2.00000
    135      -2.1458      2.00000
    136      -2.1201      2.00000
    137      -2.0776      2.00000
    138      -2.0137      2.00000
    139      -1.9760      2.00000
    140      -1.8604      2.00000
    141      -1.8554      2.00000
    142      -1.7265      2.00000
    143      -1.6657      2.00000
    144      -1.6593      2.00000
    145      -1.3645      2.00000
    146      -1.2940      2.00000
    147      -1.2850      2.00000
    148      -1.2708      2.00000
    149      -1.1888      2.00000
    150      -1.1790      2.00000
    151      -1.0909      2.00000
    152      -1.0403      2.00001
    153      -0.9921      2.00012
    154      -0.9059      2.00737
    155      -0.8503      2.04033
    156      -0.8218      2.06500
    157       3.6023      0.00000
    158       3.6731      0.00000
    159       3.7484      0.00000
    160       3.8147      0.00000
    161       3.8473      0.00000
    162       3.8713      0.00000
    163       3.9506      0.00000
    164       3.9860      0.00000
    165       4.0915      0.00000
    166       4.1523      0.00000
    167       4.2192      0.00000
    168       4.3331      0.00000
    169       4.8230      0.00000
    170       5.2864      0.00000
    171       5.2943      0.00000
    172       5.6498      0.00000
    173       6.0301      0.00000
    174       6.0909      0.00000
    175       6.2623      0.00000
    176       6.3024      0.00000
    177       6.5867      0.00000
    178       6.6034      0.00000
    179       6.7458      0.00000
    180       6.8540      0.00000
    181       6.9327      0.00000
    182       7.0514      0.00000
    183       7.1400      0.00000
    184       7.2959      0.00000
    185       7.4425      0.00000
    186       7.5849      0.00000
    187       7.6265      0.00000
    188       7.8735      0.00000
    189       7.9644      0.00000
    190       7.9945      0.00000
    191       8.1638      0.00000
    192       8.1950      0.00000
    193       8.3431      0.00000
    194       8.4217      0.00000
    195       8.4648      0.00000
    196       8.5288      0.00000
    197       8.6293      0.00000
    198       8.7008      0.00000
    199       8.7913      0.00000
    200       8.9031      0.00000
    201       9.0017      0.00000
    202       9.1232      0.00000
    203       9.1628      0.00000
    204       9.2241      0.00000
    205       9.2476      0.00000
    206       9.2948      0.00000
    207       9.3218      0.00000
    208       9.5389      0.00000
    209       9.6525      0.00000
    210       9.7162      0.00000
    211       9.9640      0.00000
    212      10.0166      0.00000
    213      10.0660      0.00000
    214      10.0993      0.00000
    215      10.1397      0.00000
    216      10.1578      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0390      2.00000
      2     -22.0118      2.00000
      3     -21.9327      2.00000
      4     -21.9311      2.00000
      5     -21.9017      2.00000
      6     -21.8943      2.00000
      7     -21.8295      2.00000
      8     -21.8239      2.00000
      9     -21.8072      2.00000
     10     -21.8006      2.00000
     11     -21.7902      2.00000
     12     -21.7744      2.00000
     13     -20.0359      2.00000
     14     -20.0324      2.00000
     15     -20.0320      2.00000
     16     -20.0170      2.00000
     17     -19.8131      2.00000
     18     -19.7781      2.00000
     19     -19.6559      2.00000
     20     -19.6463      2.00000
     21     -19.6380      2.00000
     22     -19.6334      2.00000
     23     -19.5345      2.00000
     24     -19.5307      2.00000
     25     -19.4995      2.00000
     26     -19.4794      2.00000
     27     -19.4744      2.00000
     28     -19.4715      2.00000
     29     -14.4670      2.00000
     30     -14.4651      2.00000
     31     -14.4630      2.00000
     32     -14.4492      2.00000
     33      -9.8438      2.00000
     34      -9.7941      2.00000
     35      -9.7738      2.00000
     36      -9.7054      2.00000
     37      -9.6745      2.00000
     38      -9.6362      2.00000
     39      -9.5728      2.00000
     40      -9.5265      2.00000
     41      -9.4229      2.00000
     42      -9.2919      2.00000
     43      -9.2456      2.00000
     44      -9.2040      2.00000
     45      -8.7055      2.00000
     46      -8.6927      2.00000
     47      -8.5768      2.00000
     48      -8.5689      2.00000
     49      -8.4428      2.00000
     50      -8.4277      2.00000
     51      -8.2623      2.00000
     52      -8.2572      2.00000
     53      -8.2114      2.00000
     54      -8.1821      2.00000
     55      -8.0525      2.00000
     56      -7.9383      2.00000
     57      -7.5542      2.00000
     58      -7.5186      2.00000
     59      -7.4891      2.00000
     60      -7.4623      2.00000
     61      -7.4227      2.00000
     62      -7.3792      2.00000
     63      -7.3590      2.00000
     64      -7.3422      2.00000
     65      -7.1016      2.00000
     66      -7.0978      2.00000
     67      -7.0702      2.00000
     68      -7.0367      2.00000
     69      -6.7311      2.00000
     70      -6.6753      2.00000
     71      -6.6706      2.00000
     72      -6.6216      2.00000
     73      -6.5948      2.00000
     74      -6.5831      2.00000
     75      -6.4888      2.00000
     76      -6.4862      2.00000
     77      -6.3057      2.00000
     78      -6.3007      2.00000
     79      -6.2253      2.00000
     80      -6.2190      2.00000
     81      -6.0021      2.00000
     82      -5.9202      2.00000
     83      -5.7786      2.00000
     84      -5.7507      2.00000
     85      -5.6536      2.00000
     86      -5.5927      2.00000
     87      -5.5796      2.00000
     88      -5.5472      2.00000
     89      -5.5113      2.00000
     90      -5.4604      2.00000
     91      -5.4122      2.00000
     92      -5.3736      2.00000
     93      -5.2112      2.00000
     94      -5.1946      2.00000
     95      -5.0996      2.00000
     96      -5.0962      2.00000
     97      -4.8523      2.00000
     98      -4.8306      2.00000
     99      -4.7716      2.00000
    100      -4.7239      2.00000
    101      -4.6767      2.00000
    102      -4.6633      2.00000
    103      -4.6128      2.00000
    104      -4.5620      2.00000
    105      -4.5485      2.00000
    106      -4.5129      2.00000
    107      -4.4856      2.00000
    108      -4.4496      2.00000
    109      -4.2623      2.00000
    110      -4.2410      2.00000
    111      -4.2065      2.00000
    112      -4.2030      2.00000
    113      -4.1605      2.00000
    114      -4.0608      2.00000
    115      -4.0589      2.00000
    116      -4.0027      2.00000
    117      -3.4910      2.00000
    118      -3.2129      2.00000
    119      -3.0641      2.00000
    120      -2.9920      2.00000
    121      -2.6186      2.00000
    122      -2.6130      2.00000
    123      -2.5438      2.00000
    124      -2.5339      2.00000
    125      -2.4472      2.00000
    126      -2.4234      2.00000
    127      -2.4093      2.00000
    128      -2.3032      2.00000
    129      -2.3022      2.00000
    130      -2.2640      2.00000
    131      -2.2506      2.00000
    132      -2.1944      2.00000
    133      -2.1844      2.00000
    134      -2.1650      2.00000
    135      -2.1174      2.00000
    136      -2.1052      2.00000
    137      -2.0175      2.00000
    138      -2.0170      2.00000
    139      -1.9467      2.00000
    140      -1.9218      2.00000
    141      -1.8357      2.00000
    142      -1.8178      2.00000
    143      -1.7748      2.00000
    144      -1.7218      2.00000
    145      -1.4766      2.00000
    146      -1.4477      2.00000
    147      -1.2752      2.00000
    148      -1.2671      2.00000
    149      -1.1789      2.00000
    150      -1.1442      2.00000
    151      -1.0645      2.00000
    152      -1.0285      2.00001
    153      -1.0065      2.00005
    154      -0.8853      2.01530
    155      -0.8639      2.02889
    156      -0.8229      2.06424
    157       3.5485      0.00000
    158       3.5729      0.00000
    159       3.7211      0.00000
    160       3.7596      0.00000
    161       3.8012      0.00000
    162       3.8603      0.00000
    163       3.9231      0.00000
    164       3.9591      0.00000
    165       4.1968      0.00000
    166       4.2065      0.00000
    167       4.2887      0.00000
    168       4.3671      0.00000
    169       4.9103      0.00000
    170       5.3491      0.00000
    171       5.5832      0.00000
    172       5.7683      0.00000
    173       6.0282      0.00000
    174       6.1444      0.00000
    175       6.1578      0.00000
    176       6.3177      0.00000
    177       6.3362      0.00000
    178       6.4098      0.00000
    179       6.5732      0.00000
    180       6.7101      0.00000
    181       6.9486      0.00000
    182       6.9757      0.00000
    183       7.1230      0.00000
    184       7.1962      0.00000
    185       7.6634      0.00000
    186       7.6805      0.00000
    187       7.8106      0.00000
    188       7.9208      0.00000
    189       7.9334      0.00000
    190       8.0557      0.00000
    191       8.0916      0.00000
    192       8.1280      0.00000
    193       8.2221      0.00000
    194       8.2391      0.00000
    195       8.3943      0.00000
    196       8.5055      0.00000
    197       8.5416      0.00000
    198       8.6673      0.00000
    199       8.8132      0.00000
    200       8.8995      0.00000
    201       8.9004      0.00000
    202       9.0851      0.00000
    203       9.1811      0.00000
    204       9.2038      0.00000
    205       9.2524      0.00000
    206       9.4716      0.00000
    207       9.5518      0.00000
    208       9.6820      0.00000
    209       9.7510      0.00000
    210       9.8023      0.00000
    211       9.8822      0.00000
    212       9.9205      0.00000
    213       9.9879      0.00000
    214      10.0892      0.00000
    215      10.1227      0.00000
    216      10.2173      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9936      2.00000
      3     -21.9662      2.00000
      4     -21.9524      2.00000
      5     -21.8790      2.00000
      6     -21.8771      2.00000
      7     -21.8425      2.00000
      8     -21.8363      2.00000
      9     -21.8125      2.00000
     10     -21.8024      2.00000
     11     -21.7861      2.00000
     12     -21.7762      2.00000
     13     -20.0348      2.00000
     14     -20.0330      2.00000
     15     -20.0319      2.00000
     16     -20.0169      2.00000
     17     -19.7782      2.00000
     18     -19.7492      2.00000
     19     -19.7003      2.00000
     20     -19.6826      2.00000
     21     -19.6033      2.00000
     22     -19.6022      2.00000
     23     -19.5471      2.00000
     24     -19.5455      2.00000
     25     -19.5066      2.00000
     26     -19.5022      2.00000
     27     -19.4700      2.00000
     28     -19.4640      2.00000
     29     -14.4659      2.00000
     30     -14.4648      2.00000
     31     -14.4638      2.00000
     32     -14.4492      2.00000
     33      -9.8339      2.00000
     34      -9.8050      2.00000
     35      -9.7555      2.00000
     36      -9.7152      2.00000
     37      -9.6383      2.00000
     38      -9.6240      2.00000
     39      -9.5844      2.00000
     40      -9.5594      2.00000
     41      -9.3858      2.00000
     42      -9.2993      2.00000
     43      -9.2660      2.00000
     44      -9.2200      2.00000
     45      -8.7179      2.00000
     46      -8.7002      2.00000
     47      -8.5840      2.00000
     48      -8.5687      2.00000
     49      -8.4102      2.00000
     50      -8.3595      2.00000
     51      -8.3023      2.00000
     52      -8.2735      2.00000
     53      -8.2099      2.00000
     54      -8.1350      2.00000
     55      -8.1111      2.00000
     56      -7.9864      2.00000
     57      -7.5389      2.00000
     58      -7.5196      2.00000
     59      -7.4930      2.00000
     60      -7.4699      2.00000
     61      -7.3986      2.00000
     62      -7.3760      2.00000
     63      -7.3631      2.00000
     64      -7.3448      2.00000
     65      -7.0977      2.00000
     66      -7.0868      2.00000
     67      -7.0754      2.00000
     68      -7.0461      2.00000
     69      -6.7522      2.00000
     70      -6.6873      2.00000
     71      -6.6780      2.00000
     72      -6.6442      2.00000
     73      -6.5741      2.00000
     74      -6.5540      2.00000
     75      -6.4771      2.00000
     76      -6.4295      2.00000
     77      -6.3238      2.00000
     78      -6.3089      2.00000
     79      -6.2453      2.00000
     80      -6.2019      2.00000
     81      -5.9884      2.00000
     82      -5.9265      2.00000
     83      -5.8111      2.00000
     84      -5.7781      2.00000
     85      -5.6411      2.00000
     86      -5.6083      2.00000
     87      -5.5741      2.00000
     88      -5.5398      2.00000
     89      -5.5033      2.00000
     90      -5.4851      2.00000
     91      -5.4173      2.00000
     92      -5.3660      2.00000
     93      -5.2233      2.00000
     94      -5.1615      2.00000
     95      -5.1178      2.00000
     96      -5.1042      2.00000
     97      -4.8884      2.00000
     98      -4.8303      2.00000
     99      -4.7767      2.00000
    100      -4.7389      2.00000
    101      -4.6972      2.00000
    102      -4.6696      2.00000
    103      -4.6257      2.00000
    104      -4.6134      2.00000
    105      -4.5842      2.00000
    106      -4.5144      2.00000
    107      -4.4631      2.00000
    108      -4.4266      2.00000
    109      -4.2666      2.00000
    110      -4.2489      2.00000
    111      -4.2412      2.00000
    112      -4.2171      2.00000
    113      -4.1154      2.00000
    114      -4.0408      2.00000
    115      -4.0115      2.00000
    116      -3.8821      2.00000
    117      -3.3348      2.00000
    118      -3.1315      2.00000
    119      -2.9355      2.00000
    120      -2.8810      2.00000
    121      -2.8045      2.00000
    122      -2.7642      2.00000
    123      -2.6226      2.00000
    124      -2.5358      2.00000
    125      -2.4784      2.00000
    126      -2.4234      2.00000
    127      -2.3662      2.00000
    128      -2.3344      2.00000
    129      -2.2981      2.00000
    130      -2.2733      2.00000
    131      -2.2444      2.00000
    132      -2.2130      2.00000
    133      -2.1751      2.00000
    134      -2.1130      2.00000
    135      -2.0788      2.00000
    136      -2.0486      2.00000
    137      -2.0135      2.00000
    138      -1.9912      2.00000
    139      -1.9610      2.00000
    140      -1.9301      2.00000
    141      -1.8614      2.00000
    142      -1.8005      2.00000
    143      -1.7548      2.00000
    144      -1.7388      2.00000
    145      -1.4827      2.00000
    146      -1.4485      2.00000
    147      -1.3479      2.00000
    148      -1.2878      2.00000
    149      -1.2333      2.00000
    150      -1.1697      2.00000
    151      -1.1343      2.00000
    152      -1.1054      2.00000
    153      -0.9541      2.00090
    154      -0.8920      2.01222
    155      -0.8303      2.05842
    156      -0.7746      2.02515
    157       3.5953      0.00000
    158       3.6405      0.00000
    159       3.7018      0.00000
    160       3.7612      0.00000
    161       3.8253      0.00000
    162       3.8753      0.00000
    163       3.9049      0.00000
    164       3.9477      0.00000
    165       4.1305      0.00000
    166       4.2142      0.00000
    167       4.2615      0.00000
    168       4.3308      0.00000
    169       5.0677      0.00000
    170       5.4351      0.00000
    171       5.5031      0.00000
    172       5.7118      0.00000
    173       5.8470      0.00000
    174       5.9908      0.00000
    175       6.0468      0.00000
    176       6.1661      0.00000
    177       6.3457      0.00000
    178       6.3969      0.00000
    179       6.4612      0.00000
    180       6.6040      0.00000
    181       7.0553      0.00000
    182       7.1067      0.00000
    183       7.2686      0.00000
    184       7.3399      0.00000
    185       7.6628      0.00000
    186       7.7630      0.00000
    187       7.8532      0.00000
    188       7.9517      0.00000
    189       8.0352      0.00000
    190       8.0696      0.00000
    191       8.1400      0.00000
    192       8.2213      0.00000
    193       8.3416      0.00000
    194       8.3697      0.00000
    195       8.4279      0.00000
    196       8.4800      0.00000
    197       8.6125      0.00000
    198       8.6654      0.00000
    199       8.8272      0.00000
    200       8.9439      0.00000
    201       9.0518      0.00000
    202       9.1149      0.00000
    203       9.1681      0.00000
    204       9.2751      0.00000
    205       9.3007      0.00000
    206       9.4120      0.00000
    207       9.5106      0.00000
    208       9.5722      0.00000
    209       9.6599      0.00000
    210       9.7423      0.00000
    211       9.8134      0.00000
    212       9.8925      0.00000
    213       9.9864      0.00000
    214      10.0317      0.00000
    215      10.1072      0.00000
    216      10.1508      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0434      2.00000
      2     -22.0049      2.00000
      3     -21.9830      2.00000
      4     -21.9604      2.00000
      5     -21.8568      2.00000
      6     -21.8547      2.00000
      7     -21.8363      2.00000
      8     -21.8297      2.00000
      9     -21.8074      2.00000
     10     -21.8008      2.00000
     11     -21.7825      2.00000
     12     -21.7721      2.00000
     13     -20.0379      2.00000
     14     -20.0339      2.00000
     15     -20.0325      2.00000
     16     -20.0182      2.00000
     17     -19.8038      2.00000
     18     -19.7603      2.00000
     19     -19.7129      2.00000
     20     -19.6909      2.00000
     21     -19.5790      2.00000
     22     -19.5613      2.00000
     23     -19.5503      2.00000
     24     -19.5419      2.00000
     25     -19.5158      2.00000
     26     -19.4901      2.00000
     27     -19.4744      2.00000
     28     -19.4721      2.00000
     29     -14.4671      2.00000
     30     -14.4651      2.00000
     31     -14.4631      2.00000
     32     -14.4492      2.00000
     33      -9.9198      2.00000
     34      -9.8901      2.00000
     35      -9.8379      2.00000
     36      -9.8089      2.00000
     37      -9.7192      2.00000
     38      -9.6559      2.00000
     39      -9.6429      2.00000
     40      -9.6170      2.00000
     41      -9.2397      2.00000
     42      -9.1822      2.00000
     43      -9.0579      2.00000
     44      -9.0250      2.00000
     45      -8.6101      2.00000
     46      -8.6004      2.00000
     47      -8.5856      2.00000
     48      -8.5711      2.00000
     49      -8.4767      2.00000
     50      -8.4170      2.00000
     51      -8.2993      2.00000
     52      -8.2569      2.00000
     53      -8.2407      2.00000
     54      -8.1894      2.00000
     55      -8.1108      2.00000
     56      -7.9643      2.00000
     57      -7.5915      2.00000
     58      -7.5272      2.00000
     59      -7.4515      2.00000
     60      -7.4189      2.00000
     61      -7.4182      2.00000
     62      -7.3911      2.00000
     63      -7.3876      2.00000
     64      -7.3547      2.00000
     65      -7.1420      2.00000
     66      -7.1278      2.00000
     67      -7.0779      2.00000
     68      -7.0561      2.00000
     69      -6.7830      2.00000
     70      -6.7307      2.00000
     71      -6.6833      2.00000
     72      -6.6359      2.00000
     73      -6.5886      2.00000
     74      -6.5631      2.00000
     75      -6.4221      2.00000
     76      -6.3959      2.00000
     77      -6.3061      2.00000
     78      -6.2473      2.00000
     79      -6.2128      2.00000
     80      -6.1392      2.00000
     81      -5.9830      2.00000
     82      -5.8490      2.00000
     83      -5.8426      2.00000
     84      -5.7268      2.00000
     85      -5.6893      2.00000
     86      -5.6154      2.00000
     87      -5.5820      2.00000
     88      -5.5567      2.00000
     89      -5.5087      2.00000
     90      -5.4914      2.00000
     91      -5.4292      2.00000
     92      -5.4174      2.00000
     93      -5.1940      2.00000
     94      -5.1605      2.00000
     95      -5.1478      2.00000
     96      -5.0733      2.00000
     97      -4.8654      2.00000
     98      -4.8115      2.00000
     99      -4.7860      2.00000
    100      -4.6904      2.00000
    101      -4.6799      2.00000
    102      -4.6270      2.00000
    103      -4.6244      2.00000
    104      -4.5691      2.00000
    105      -4.5657      2.00000
    106      -4.5121      2.00000
    107      -4.4954      2.00000
    108      -4.4381      2.00000
    109      -4.2513      2.00000
    110      -4.2294      2.00000
    111      -4.1597      2.00000
    112      -4.1440      2.00000
    113      -4.1034      2.00000
    114      -4.0451      2.00000
    115      -4.0242      2.00000
    116      -3.9786      2.00000
    117      -3.6311      2.00000
    118      -3.2888      2.00000
    119      -3.2721      2.00000
    120      -3.1074      2.00000
    121      -2.6449      2.00000
    122      -2.6426      2.00000
    123      -2.5925      2.00000
    124      -2.5399      2.00000
    125      -2.4783      2.00000
    126      -2.4321      2.00000
    127      -2.3999      2.00000
    128      -2.3961      2.00000
    129      -2.3099      2.00000
    130      -2.2707      2.00000
    131      -2.2420      2.00000
    132      -2.2014      2.00000
    133      -2.1937      2.00000
    134      -2.1648      2.00000
    135      -2.1449      2.00000
    136      -2.1205      2.00000
    137      -2.0774      2.00000
    138      -2.0139      2.00000
    139      -1.9758      2.00000
    140      -1.8600      2.00000
    141      -1.8559      2.00000
    142      -1.7268      2.00000
    143      -1.6653      2.00000
    144      -1.6594      2.00000
    145      -1.3643      2.00000
    146      -1.2938      2.00000
    147      -1.2852      2.00000
    148      -1.2711      2.00000
    149      -1.1884      2.00000
    150      -1.1796      2.00000
    151      -1.0914      2.00000
    152      -1.0399      2.00001
    153      -0.9915      2.00012
    154      -0.9061      2.00731
    155      -0.8505      2.04010
    156      -0.8217      2.06509
    157       3.6023      0.00000
    158       3.6731      0.00000
    159       3.7485      0.00000
    160       3.8149      0.00000
    161       3.8471      0.00000
    162       3.8712      0.00000
    163       3.9507      0.00000
    164       3.9859      0.00000
    165       4.0915      0.00000
    166       4.1523      0.00000
    167       4.2192      0.00000
    168       4.3331      0.00000
    169       4.8229      0.00000
    170       5.2867      0.00000
    171       5.2944      0.00000
    172       5.6493      0.00000
    173       6.0303      0.00000
    174       6.0918      0.00000
    175       6.2620      0.00000
    176       6.3012      0.00000
    177       6.5864      0.00000
    178       6.6042      0.00000
    179       6.7467      0.00000
    180       6.8536      0.00000
    181       6.9324      0.00000
    182       7.0515      0.00000
    183       7.1394      0.00000
    184       7.2964      0.00000
    185       7.4429      0.00000
    186       7.5846      0.00000
    187       7.6262      0.00000
    188       7.8721      0.00000
    189       7.9657      0.00000
    190       7.9948      0.00000
    191       8.1635      0.00000
    192       8.1961      0.00000
    193       8.3438      0.00000
    194       8.4200      0.00000
    195       8.4648      0.00000
    196       8.5289      0.00000
    197       8.6288      0.00000
    198       8.6998      0.00000
    199       8.7924      0.00000
    200       8.9027      0.00000
    201       9.0019      0.00000
    202       9.1242      0.00000
    203       9.1622      0.00000
    204       9.2236      0.00000
    205       9.2470      0.00000
    206       9.2971      0.00000
    207       9.3228      0.00000
    208       9.5385      0.00000
    209       9.6519      0.00000
    210       9.7158      0.00000
    211       9.9619      0.00000
    212      10.0147      0.00000
    213      10.0664      0.00000
    214      10.0988      0.00000
    215      10.1424      0.00000
    216      10.1590      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9658      2.00000
      4     -21.9525      2.00000
      5     -21.8797      2.00000
      6     -21.8761      2.00000
      7     -21.8437      2.00000
      8     -21.8356      2.00000
      9     -21.8125      2.00000
     10     -21.8020      2.00000
     11     -21.7861      2.00000
     12     -21.7762      2.00000
     13     -20.0350      2.00000
     14     -20.0327      2.00000
     15     -20.0319      2.00000
     16     -20.0170      2.00000
     17     -19.7782      2.00000
     18     -19.7494      2.00000
     19     -19.6998      2.00000
     20     -19.6828      2.00000
     21     -19.6036      2.00000
     22     -19.6018      2.00000
     23     -19.5478      2.00000
     24     -19.5452      2.00000
     25     -19.5074      2.00000
     26     -19.5012      2.00000
     27     -19.4690      2.00000
     28     -19.4651      2.00000
     29     -14.4659      2.00000
     30     -14.4649      2.00000
     31     -14.4638      2.00000
     32     -14.4492      2.00000
     33      -9.8338      2.00000
     34      -9.8052      2.00000
     35      -9.7556      2.00000
     36      -9.7147      2.00000
     37      -9.6382      2.00000
     38      -9.6245      2.00000
     39      -9.5847      2.00000
     40      -9.5591      2.00000
     41      -9.3857      2.00000
     42      -9.2995      2.00000
     43      -9.2659      2.00000
     44      -9.2200      2.00000
     45      -8.7123      2.00000
     46      -8.7060      2.00000
     47      -8.5791      2.00000
     48      -8.5748      2.00000
     49      -8.4099      2.00000
     50      -8.3569      2.00000
     51      -8.3019      2.00000
     52      -8.2751      2.00000
     53      -8.2104      2.00000
     54      -8.1348      2.00000
     55      -8.1106      2.00000
     56      -7.9868      2.00000
     57      -7.5391      2.00000
     58      -7.5195      2.00000
     59      -7.4929      2.00000
     60      -7.4701      2.00000
     61      -7.3987      2.00000
     62      -7.3755      2.00000
     63      -7.3635      2.00000
     64      -7.3447      2.00000
     65      -7.0977      2.00000
     66      -7.0904      2.00000
     67      -7.0709      2.00000
     68      -7.0467      2.00000
     69      -6.7520      2.00000
     70      -6.6880      2.00000
     71      -6.6768      2.00000
     72      -6.6450      2.00000
     73      -6.5745      2.00000
     74      -6.5543      2.00000
     75      -6.4769      2.00000
     76      -6.4296      2.00000
     77      -6.3226      2.00000
     78      -6.3089      2.00000
     79      -6.2456      2.00000
     80      -6.2022      2.00000
     81      -5.9887      2.00000
     82      -5.9264      2.00000
     83      -5.8110      2.00000
     84      -5.7779      2.00000
     85      -5.6408      2.00000
     86      -5.6086      2.00000
     87      -5.5740      2.00000
     88      -5.5397      2.00000
     89      -5.5035      2.00000
     90      -5.4850      2.00000
     91      -5.4172      2.00000
     92      -5.3662      2.00000
     93      -5.2227      2.00000
     94      -5.1640      2.00000
     95      -5.1184      2.00000
     96      -5.1024      2.00000
     97      -4.8879      2.00000
     98      -4.8304      2.00000
     99      -4.7768      2.00000
    100      -4.7387      2.00000
    101      -4.6971      2.00000
    102      -4.6698      2.00000
    103      -4.6257      2.00000
    104      -4.6133      2.00000
    105      -4.5841      2.00000
    106      -4.5143      2.00000
    107      -4.4632      2.00000
    108      -4.4267      2.00000
    109      -4.2666      2.00000
    110      -4.2489      2.00000
    111      -4.2413      2.00000
    112      -4.2169      2.00000
    113      -4.1151      2.00000
    114      -4.0412      2.00000
    115      -4.0116      2.00000
    116      -3.8822      2.00000
    117      -3.3346      2.00000
    118      -3.1312      2.00000
    119      -2.9356      2.00000
    120      -2.8811      2.00000
    121      -2.8048      2.00000
    122      -2.7646      2.00000
    123      -2.6223      2.00000
    124      -2.5363      2.00000
    125      -2.4785      2.00000
    126      -2.4235      2.00000
    127      -2.3662      2.00000
    128      -2.3341      2.00000
    129      -2.2977      2.00000
    130      -2.2738      2.00000
    131      -2.2437      2.00000
    132      -2.2130      2.00000
    133      -2.1753      2.00000
    134      -2.1130      2.00000
    135      -2.0788      2.00000
    136      -2.0489      2.00000
    137      -2.0137      2.00000
    138      -1.9913      2.00000
    139      -1.9611      2.00000
    140      -1.9287      2.00000
    141      -1.8615      2.00000
    142      -1.8010      2.00000
    143      -1.7551      2.00000
    144      -1.7387      2.00000
    145      -1.4827      2.00000
    146      -1.4484      2.00000
    147      -1.3480      2.00000
    148      -1.2885      2.00000
    149      -1.2338      2.00000
    150      -1.1682      2.00000
    151      -1.1342      2.00000
    152      -1.1044      2.00000
    153      -0.9558      2.00082
    154      -0.8911      2.01260
    155      -0.8305      2.05831
    156      -0.7748      2.02579
    157       3.5955      0.00000
    158       3.6405      0.00000
    159       3.7011      0.00000
    160       3.7613      0.00000
    161       3.8257      0.00000
    162       3.8753      0.00000
    163       3.9048      0.00000
    164       3.9477      0.00000
    165       4.1303      0.00000
    166       4.2142      0.00000
    167       4.2616      0.00000
    168       4.3307      0.00000
    169       5.0676      0.00000
    170       5.4356      0.00000
    171       5.5031      0.00000
    172       5.7117      0.00000
    173       5.8472      0.00000
    174       5.9903      0.00000
    175       6.0464      0.00000
    176       6.1664      0.00000
    177       6.3459      0.00000
    178       6.3970      0.00000
    179       6.4608      0.00000
    180       6.6040      0.00000
    181       7.0567      0.00000
    182       7.1059      0.00000
    183       7.2686      0.00000
    184       7.3393      0.00000
    185       7.6640      0.00000
    186       7.7642      0.00000
    187       7.8530      0.00000
    188       7.9491      0.00000
    189       8.0367      0.00000
    190       8.0696      0.00000
    191       8.1394      0.00000
    192       8.2214      0.00000
    193       8.3417      0.00000
    194       8.3698      0.00000
    195       8.4284      0.00000
    196       8.4794      0.00000
    197       8.6124      0.00000
    198       8.6661      0.00000
    199       8.8256      0.00000
    200       8.9441      0.00000
    201       9.0503      0.00000
    202       9.1143      0.00000
    203       9.1663      0.00000
    204       9.2747      0.00000
    205       9.3036      0.00000
    206       9.4124      0.00000
    207       9.5096      0.00000
    208       9.5717      0.00000
    209       9.6613      0.00000
    210       9.7452      0.00000
    211       9.8126      0.00000
    212       9.8991      0.00000
    213       9.9863      0.00000
    214      10.0285      0.00000
    215      10.1078      0.00000
    216      10.1482      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0390      2.00000
      2     -22.0118      2.00000
      3     -21.9327      2.00000
      4     -21.9311      2.00000
      5     -21.9014      2.00000
      6     -21.8945      2.00000
      7     -21.8301      2.00000
      8     -21.8236      2.00000
      9     -21.8073      2.00000
     10     -21.8002      2.00000
     11     -21.7898      2.00000
     12     -21.7748      2.00000
     13     -20.0356      2.00000
     14     -20.0328      2.00000
     15     -20.0319      2.00000
     16     -20.0170      2.00000
     17     -19.8131      2.00000
     18     -19.7782      2.00000
     19     -19.6558      2.00000
     20     -19.6464      2.00000
     21     -19.6380      2.00000
     22     -19.6334      2.00000
     23     -19.5342      2.00000
     24     -19.5311      2.00000
     25     -19.4992      2.00000
     26     -19.4795      2.00000
     27     -19.4743      2.00000
     28     -19.4716      2.00000
     29     -14.4670      2.00000
     30     -14.4651      2.00000
     31     -14.4630      2.00000
     32     -14.4492      2.00000
     33      -9.8444      2.00000
     34      -9.7938      2.00000
     35      -9.7728      2.00000
     36      -9.7055      2.00000
     37      -9.6742      2.00000
     38      -9.6378      2.00000
     39      -9.5729      2.00000
     40      -9.5262      2.00000
     41      -9.4224      2.00000
     42      -9.2920      2.00000
     43      -9.2450      2.00000
     44      -9.2045      2.00000
     45      -8.7056      2.00000
     46      -8.6934      2.00000
     47      -8.5768      2.00000
     48      -8.5671      2.00000
     49      -8.4432      2.00000
     50      -8.4287      2.00000
     51      -8.2640      2.00000
     52      -8.2556      2.00000
     53      -8.2094      2.00000
     54      -8.1830      2.00000
     55      -8.0537      2.00000
     56      -7.9377      2.00000
     57      -7.5544      2.00000
     58      -7.5185      2.00000
     59      -7.4891      2.00000
     60      -7.4622      2.00000
     61      -7.4229      2.00000
     62      -7.3793      2.00000
     63      -7.3587      2.00000
     64      -7.3424      2.00000
     65      -7.1007      2.00000
     66      -7.0977      2.00000
     67      -7.0725      2.00000
     68      -7.0354      2.00000
     69      -6.7309      2.00000
     70      -6.6750      2.00000
     71      -6.6710      2.00000
     72      -6.6216      2.00000
     73      -6.5951      2.00000
     74      -6.5829      2.00000
     75      -6.4887      2.00000
     76      -6.4868      2.00000
     77      -6.3050      2.00000
     78      -6.3008      2.00000
     79      -6.2253      2.00000
     80      -6.2191      2.00000
     81      -6.0021      2.00000
     82      -5.9202      2.00000
     83      -5.7784      2.00000
     84      -5.7510      2.00000
     85      -5.6532      2.00000
     86      -5.5924      2.00000
     87      -5.5792      2.00000
     88      -5.5474      2.00000
     89      -5.5113      2.00000
     90      -5.4618      2.00000
     91      -5.4117      2.00000
     92      -5.3733      2.00000
     93      -5.2111      2.00000
     94      -5.1951      2.00000
     95      -5.0994      2.00000
     96      -5.0958      2.00000
     97      -4.8525      2.00000
     98      -4.8307      2.00000
     99      -4.7715      2.00000
    100      -4.7239      2.00000
    101      -4.6765      2.00000
    102      -4.6633      2.00000
    103      -4.6129      2.00000
    104      -4.5618      2.00000
    105      -4.5485      2.00000
    106      -4.5130      2.00000
    107      -4.4857      2.00000
    108      -4.4496      2.00000
    109      -4.2622      2.00000
    110      -4.2411      2.00000
    111      -4.2066      2.00000
    112      -4.2031      2.00000
    113      -4.1601      2.00000
    114      -4.0610      2.00000
    115      -4.0590      2.00000
    116      -4.0025      2.00000
    117      -3.4909      2.00000
    118      -3.2129      2.00000
    119      -3.0640      2.00000
    120      -2.9921      2.00000
    121      -2.6187      2.00000
    122      -2.6129      2.00000
    123      -2.5437      2.00000
    124      -2.5339      2.00000
    125      -2.4471      2.00000
    126      -2.4237      2.00000
    127      -2.4097      2.00000
    128      -2.3032      2.00000
    129      -2.3026      2.00000
    130      -2.2639      2.00000
    131      -2.2500      2.00000
    132      -2.1949      2.00000
    133      -2.1839      2.00000
    134      -2.1647      2.00000
    135      -2.1173      2.00000
    136      -2.1052      2.00000
    137      -2.0179      2.00000
    138      -2.0169      2.00000
    139      -1.9467      2.00000
    140      -1.9214      2.00000
    141      -1.8360      2.00000
    142      -1.8180      2.00000
    143      -1.7746      2.00000
    144      -1.7218      2.00000
    145      -1.4768      2.00000
    146      -1.4473      2.00000
    147      -1.2751      2.00000
    148      -1.2676      2.00000
    149      -1.1782      2.00000
    150      -1.1452      2.00000
    151      -1.0649      2.00000
    152      -1.0282      2.00001
    153      -1.0060      2.00005
    154      -0.8851      2.01537
    155      -0.8643      2.02855
    156      -0.8227      2.06438
    157       3.5484      0.00000
    158       3.5730      0.00000
    159       3.7209      0.00000
    160       3.7598      0.00000
    161       3.8014      0.00000
    162       3.8600      0.00000
    163       3.9231      0.00000
    164       3.9592      0.00000
    165       4.1962      0.00000
    166       4.2067      0.00000
    167       4.2894      0.00000
    168       4.3668      0.00000
    169       4.9103      0.00000
    170       5.3492      0.00000
    171       5.5831      0.00000
    172       5.7683      0.00000
    173       6.0285      0.00000
    174       6.1441      0.00000
    175       6.1573      0.00000
    176       6.3171      0.00000
    177       6.3360      0.00000
    178       6.4104      0.00000
    179       6.5735      0.00000
    180       6.7109      0.00000
    181       6.9490      0.00000
    182       6.9754      0.00000
    183       7.1228      0.00000
    184       7.1956      0.00000
    185       7.6627      0.00000
    186       7.6808      0.00000
    187       7.8109      0.00000
    188       7.9213      0.00000
    189       7.9340      0.00000
    190       8.0555      0.00000
    191       8.0912      0.00000
    192       8.1274      0.00000
    193       8.2226      0.00000
    194       8.2389      0.00000
    195       8.3937      0.00000
    196       8.5071      0.00000
    197       8.5410      0.00000
    198       8.6685      0.00000
    199       8.8129      0.00000
    200       8.8965      0.00000
    201       8.9019      0.00000
    202       9.0836      0.00000
    203       9.1809      0.00000
    204       9.2050      0.00000
    205       9.2530      0.00000
    206       9.4713      0.00000
    207       9.5505      0.00000
    208       9.6822      0.00000
    209       9.7501      0.00000
    210       9.8028      0.00000
    211       9.8832      0.00000
    212       9.9215      0.00000
    213       9.9910      0.00000
    214      10.0858      0.00000
    215      10.1238      0.00000
    216      10.2168      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9658      2.00000
      4     -21.9525      2.00000
      5     -21.8786      2.00000
      6     -21.8772      2.00000
      7     -21.8430      2.00000
      8     -21.8365      2.00000
      9     -21.8129      2.00000
     10     -21.8014      2.00000
     11     -21.7857      2.00000
     12     -21.7767      2.00000
     13     -20.0346      2.00000
     14     -20.0329      2.00000
     15     -20.0321      2.00000
     16     -20.0169      2.00000
     17     -19.7782      2.00000
     18     -19.7495      2.00000
     19     -19.6997      2.00000
     20     -19.6828      2.00000
     21     -19.6036      2.00000
     22     -19.6018      2.00000
     23     -19.5478      2.00000
     24     -19.5453      2.00000
     25     -19.5073      2.00000
     26     -19.5012      2.00000
     27     -19.4689      2.00000
     28     -19.4651      2.00000
     29     -14.4659      2.00000
     30     -14.4648      2.00000
     31     -14.4638      2.00000
     32     -14.4492      2.00000
     33      -9.8348      2.00000
     34      -9.8044      2.00000
     35      -9.7542      2.00000
     36      -9.7151      2.00000
     37      -9.6378      2.00000
     38      -9.6261      2.00000
     39      -9.5853      2.00000
     40      -9.5587      2.00000
     41      -9.3851      2.00000
     42      -9.2989      2.00000
     43      -9.2659      2.00000
     44      -9.2207      2.00000
     45      -8.7127      2.00000
     46      -8.7063      2.00000
     47      -8.5780      2.00000
     48      -8.5747      2.00000
     49      -8.4095      2.00000
     50      -8.3581      2.00000
     51      -8.3010      2.00000
     52      -8.2764      2.00000
     53      -8.2106      2.00000
     54      -8.1316      2.00000
     55      -8.1129      2.00000
     56      -7.9868      2.00000
     57      -7.5391      2.00000
     58      -7.5194      2.00000
     59      -7.4929      2.00000
     60      -7.4701      2.00000
     61      -7.3988      2.00000
     62      -7.3758      2.00000
     63      -7.3630      2.00000
     64      -7.3449      2.00000
     65      -7.0946      2.00000
     66      -7.0901      2.00000
     67      -7.0759      2.00000
     68      -7.0449      2.00000
     69      -6.7523      2.00000
     70      -6.6874      2.00000
     71      -6.6781      2.00000
     72      -6.6441      2.00000
     73      -6.5741      2.00000
     74      -6.5547      2.00000
     75      -6.4770      2.00000
     76      -6.4294      2.00000
     77      -6.3225      2.00000
     78      -6.3094      2.00000
     79      -6.2452      2.00000
     80      -6.2022      2.00000
     81      -5.9886      2.00000
     82      -5.9263      2.00000
     83      -5.8108      2.00000
     84      -5.7785      2.00000
     85      -5.6407      2.00000
     86      -5.6078      2.00000
     87      -5.5739      2.00000
     88      -5.5398      2.00000
     89      -5.5037      2.00000
     90      -5.4856      2.00000
     91      -5.4172      2.00000
     92      -5.3658      2.00000
     93      -5.2235      2.00000
     94      -5.1629      2.00000
     95      -5.1180      2.00000
     96      -5.1035      2.00000
     97      -4.8879      2.00000
     98      -4.8304      2.00000
     99      -4.7763      2.00000
    100      -4.7388      2.00000
    101      -4.6972      2.00000
    102      -4.6698      2.00000
    103      -4.6258      2.00000
    104      -4.6134      2.00000
    105      -4.5840      2.00000
    106      -4.5144      2.00000
    107      -4.4632      2.00000
    108      -4.4266      2.00000
    109      -4.2665      2.00000
    110      -4.2487      2.00000
    111      -4.2413      2.00000
    112      -4.2171      2.00000
    113      -4.1151      2.00000
    114      -4.0413      2.00000
    115      -4.0116      2.00000
    116      -3.8822      2.00000
    117      -3.3346      2.00000
    118      -3.1311      2.00000
    119      -2.9358      2.00000
    120      -2.8810      2.00000
    121      -2.8046      2.00000
    122      -2.7646      2.00000
    123      -2.6227      2.00000
    124      -2.5358      2.00000
    125      -2.4788      2.00000
    126      -2.4235      2.00000
    127      -2.3664      2.00000
    128      -2.3339      2.00000
    129      -2.2983      2.00000
    130      -2.2740      2.00000
    131      -2.2438      2.00000
    132      -2.2127      2.00000
    133      -2.1746      2.00000
    134      -2.1130      2.00000
    135      -2.0787      2.00000
    136      -2.0490      2.00000
    137      -2.0135      2.00000
    138      -1.9911      2.00000
    139      -1.9613      2.00000
    140      -1.9289      2.00000
    141      -1.8618      2.00000
    142      -1.8007      2.00000
    143      -1.7548      2.00000
    144      -1.7391      2.00000
    145      -1.4824      2.00000
    146      -1.4485      2.00000
    147      -1.3483      2.00000
    148      -1.2881      2.00000
    149      -1.2336      2.00000
    150      -1.1696      2.00000
    151      -1.1331      2.00000
    152      -1.1045      2.00000
    153      -0.9558      2.00082
    154      -0.8916      2.01236
    155      -0.8302      2.05850
    156      -0.7746      2.02507
    157       3.5955      0.00000
    158       3.6403      0.00000
    159       3.7013      0.00000
    160       3.7615      0.00000
    161       3.8256      0.00000
    162       3.8752      0.00000
    163       3.9048      0.00000
    164       3.9475      0.00000
    165       4.1302      0.00000
    166       4.2145      0.00000
    167       4.2620      0.00000
    168       4.3304      0.00000
    169       5.0677      0.00000
    170       5.4353      0.00000
    171       5.5030      0.00000
    172       5.7120      0.00000
    173       5.8466      0.00000
    174       5.9916      0.00000
    175       6.0465      0.00000
    176       6.1659      0.00000
    177       6.3456      0.00000
    178       6.3962      0.00000
    179       6.4613      0.00000
    180       6.6046      0.00000
    181       7.0551      0.00000
    182       7.1067      0.00000
    183       7.2679      0.00000
    184       7.3408      0.00000
    185       7.6651      0.00000
    186       7.7610      0.00000
    187       7.8531      0.00000
    188       7.9507      0.00000
    189       8.0369      0.00000
    190       8.0695      0.00000
    191       8.1408      0.00000
    192       8.2213      0.00000
    193       8.3415      0.00000
    194       8.3698      0.00000
    195       8.4288      0.00000
    196       8.4785      0.00000
    197       8.6125      0.00000
    198       8.6647      0.00000
    199       8.8261      0.00000
    200       8.9444      0.00000
    201       9.0510      0.00000
    202       9.1139      0.00000
    203       9.1675      0.00000
    204       9.2746      0.00000
    205       9.3037      0.00000
    206       9.4111      0.00000
    207       9.5097      0.00000
    208       9.5722      0.00000
    209       9.6606      0.00000
    210       9.7459      0.00000
    211       9.8129      0.00000
    212       9.8931      0.00000
    213       9.9865      0.00000
    214      10.0321      0.00000
    215      10.1079      0.00000
    216      10.1509      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9936      2.00000
      3     -21.9662      2.00000
      4     -21.9524      2.00000
      5     -21.8795      2.00000
      6     -21.8764      2.00000
      7     -21.8435      2.00000
      8     -21.8358      2.00000
      9     -21.8126      2.00000
     10     -21.8020      2.00000
     11     -21.7859      2.00000
     12     -21.7764      2.00000
     13     -20.0347      2.00000
     14     -20.0331      2.00000
     15     -20.0320      2.00000
     16     -20.0169      2.00000
     17     -19.7782      2.00000
     18     -19.7492      2.00000
     19     -19.7002      2.00000
     20     -19.6826      2.00000
     21     -19.6035      2.00000
     22     -19.6020      2.00000
     23     -19.5476      2.00000
     24     -19.5451      2.00000
     25     -19.5064      2.00000
     26     -19.5023      2.00000
     27     -19.4700      2.00000
     28     -19.4640      2.00000
     29     -14.4659      2.00000
     30     -14.4648      2.00000
     31     -14.4638      2.00000
     32     -14.4492      2.00000
     33      -9.8350      2.00000
     34      -9.8040      2.00000
     35      -9.7543      2.00000
     36      -9.7153      2.00000
     37      -9.6381      2.00000
     38      -9.6264      2.00000
     39      -9.5841      2.00000
     40      -9.5592      2.00000
     41      -9.3850      2.00000
     42      -9.2989      2.00000
     43      -9.2660      2.00000
     44      -9.2207      2.00000
     45      -8.7180      2.00000
     46      -8.7006      2.00000
     47      -8.5845      2.00000
     48      -8.5677      2.00000
     49      -8.4101      2.00000
     50      -8.3599      2.00000
     51      -8.2998      2.00000
     52      -8.2767      2.00000
     53      -8.2077      2.00000
     54      -8.1350      2.00000
     55      -8.1131      2.00000
     56      -7.9857      2.00000
     57      -7.5387      2.00000
     58      -7.5194      2.00000
     59      -7.4931      2.00000
     60      -7.4700      2.00000
     61      -7.3987      2.00000
     62      -7.3759      2.00000
     63      -7.3633      2.00000
     64      -7.3447      2.00000
     65      -7.0965      2.00000
     66      -7.0892      2.00000
     67      -7.0759      2.00000
     68      -7.0442      2.00000
     69      -6.7519      2.00000
     70      -6.6886      2.00000
     71      -6.6776      2.00000
     72      -6.6444      2.00000
     73      -6.5743      2.00000
     74      -6.5533      2.00000
     75      -6.4768      2.00000
     76      -6.4295      2.00000
     77      -6.3229      2.00000
     78      -6.3100      2.00000
     79      -6.2453      2.00000
     80      -6.2019      2.00000
     81      -5.9885      2.00000
     82      -5.9265      2.00000
     83      -5.8111      2.00000
     84      -5.7780      2.00000
     85      -5.6405      2.00000
     86      -5.6082      2.00000
     87      -5.5738      2.00000
     88      -5.5398      2.00000
     89      -5.5041      2.00000
     90      -5.4854      2.00000
     91      -5.4175      2.00000
     92      -5.3658      2.00000
     93      -5.2221      2.00000
     94      -5.1627      2.00000
     95      -5.1185      2.00000
     96      -5.1033      2.00000
     97      -4.8884      2.00000
     98      -4.8302      2.00000
     99      -4.7766      2.00000
    100      -4.7388      2.00000
    101      -4.6972      2.00000
    102      -4.6697      2.00000
    103      -4.6257      2.00000
    104      -4.6135      2.00000
    105      -4.5841      2.00000
    106      -4.5143      2.00000
    107      -4.4632      2.00000
    108      -4.4266      2.00000
    109      -4.2664      2.00000
    110      -4.2487      2.00000
    111      -4.2414      2.00000
    112      -4.2173      2.00000
    113      -4.1155      2.00000
    114      -4.0411      2.00000
    115      -4.0113      2.00000
    116      -3.8820      2.00000
    117      -3.3348      2.00000
    118      -3.1312      2.00000
    119      -2.9355      2.00000
    120      -2.8811      2.00000
    121      -2.8045      2.00000
    122      -2.7642      2.00000
    123      -2.6226      2.00000
    124      -2.5361      2.00000
    125      -2.4786      2.00000
    126      -2.4233      2.00000
    127      -2.3664      2.00000
    128      -2.3340      2.00000
    129      -2.2981      2.00000
    130      -2.2736      2.00000
    131      -2.2436      2.00000
    132      -2.2135      2.00000
    133      -2.1749      2.00000
    134      -2.1132      2.00000
    135      -2.0786      2.00000
    136      -2.0491      2.00000
    137      -2.0137      2.00000
    138      -1.9917      2.00000
    139      -1.9612      2.00000
    140      -1.9285      2.00000
    141      -1.8617      2.00000
    142      -1.8006      2.00000
    143      -1.7552      2.00000
    144      -1.7385      2.00000
    145      -1.4828      2.00000
    146      -1.4480      2.00000
    147      -1.3478      2.00000
    148      -1.2882      2.00000
    149      -1.2339      2.00000
    150      -1.1695      2.00000
    151      -1.1335      2.00000
    152      -1.1052      2.00000
    153      -0.9554      2.00084
    154      -0.8922      2.01211
    155      -0.8295      2.05916
    156      -0.7746      2.02513
    157       3.5952      0.00000
    158       3.6406      0.00000
    159       3.7017      0.00000
    160       3.7612      0.00000
    161       3.8252      0.00000
    162       3.8758      0.00000
    163       3.9048      0.00000
    164       3.9474      0.00000
    165       4.1300      0.00000
    166       4.2143      0.00000
    167       4.2623      0.00000
    168       4.3303      0.00000
    169       5.0677      0.00000
    170       5.4353      0.00000
    171       5.5030      0.00000
    172       5.7115      0.00000
    173       5.8473      0.00000
    174       5.9910      0.00000
    175       6.0466      0.00000
    176       6.1667      0.00000
    177       6.3450      0.00000
    178       6.3964      0.00000
    179       6.4614      0.00000
    180       6.6042      0.00000
    181       7.0564      0.00000
    182       7.1059      0.00000
    183       7.2678      0.00000
    184       7.3404      0.00000
    185       7.6652      0.00000
    186       7.7619      0.00000
    187       7.8514      0.00000
    188       7.9510      0.00000
    189       8.0369      0.00000
    190       8.0701      0.00000
    191       8.1400      0.00000
    192       8.2207      0.00000
    193       8.3415      0.00000
    194       8.3700      0.00000
    195       8.4291      0.00000
    196       8.4790      0.00000
    197       8.6138      0.00000
    198       8.6652      0.00000
    199       8.8264      0.00000
    200       8.9429      0.00000
    201       9.0514      0.00000
    202       9.1130      0.00000
    203       9.1675      0.00000
    204       9.2752      0.00000
    205       9.3035      0.00000
    206       9.4118      0.00000
    207       9.5072      0.00000
    208       9.5722      0.00000
    209       9.6610      0.00000
    210       9.7453      0.00000
    211       9.8123      0.00000
    212       9.8991      0.00000
    213       9.9839      0.00000
    214      10.0337      0.00000
    215      10.1061      0.00000
    216      10.1467      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.968 -15.843   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.843  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.512  -0.017  -0.070  11.626   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.406   0.094   0.040  11.484
 -0.127   0.162  11.626   0.022   0.094 -14.099  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.484  -0.126  -0.054 -13.908
 total augmentation occupancy for first ion, spin component:           1
  2.764   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.581
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.578   0.080   0.000   0.658
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.663
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.754   0.000   3.970
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.938 131.260  39.663 249.860

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.54: real time    7.54
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.79001 -2965.54583 -3819.11559     0.03283    -0.11031     0.02739
  Hartree  3196.40391  3660.96774  3274.95277    -0.01517     0.03416    -0.00613
  E(xc)   -1437.38601 -1434.98671 -1436.86170    -0.00029     0.00097    -0.00031
  Local   -3194.98033 -4499.65896 -3309.33357     0.00207    -0.02580    -0.00111
  n-local  -948.32864  -979.37152  -965.21560    -0.00333     0.01165    -0.00003
  augment   313.69195   319.29802   317.86343     0.00008     0.00008    -0.00052
  Kinetic  5261.09261  5254.23308  5293.18715    -0.00737    -0.00174    -0.00803
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89723     0.12957     0.67063     0.00881    -0.09099     0.01126
  in kB       1.88121     0.27166     1.40611     0.01848    -0.19079     0.02360
  external pressure =        1.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.971E-03 0.141E-02 -.329E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.436E-03 0.349E-03 0.312E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.527E-03 -.357E-04 -.350E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.723E-03 -.369E-03 0.337E-02
   0.833E+02 -.985E+02 -.105E+03   -.122E+03 0.910E+02 0.117E+03   0.392E+02 0.751E+01 -.117E+02   -.118E-02 -.168E-02 -.466E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.736E-03 0.768E-04 0.355E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.910E-03 -.244E-03 -.310E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.465E-03 0.378E-03 0.286E-02
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.182E-03 -.221E-03 -.130E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.311E-03 -.558E-03 0.159E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.146E-03 -.189E-03 -.168E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.752E-03 -.776E-03 0.321E-02
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.327E-03 -.662E-04 -.156E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.156E-02 -.571E-03 0.191E-02
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.126E-03 -.103E-04 -.143E-02
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.173E-02 -.656E-04 0.272E-02
   -.820E+02 -.160E+03 -.485E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.127E-02 0.140E-03 -.299E-02
   0.820E+02 0.160E+03 -.483E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.303E-03 -.826E-04 0.305E-02
   -.820E+02 0.160E+03 -.485E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.649E-03 0.202E-03 -.328E-02
   0.820E+02 -.160E+03 -.483E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.422E-03 0.154E-03 0.333E-02
   0.996E+01 -.161E+03 0.413E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.338E+02   -.125E-03 0.489E-03 0.392E-04
   -.996E+01 0.161E+03 0.414E+01   0.198E+02 -.185E+03 0.297E+02   -.984E+01 0.245E+02 -.338E+02   -.287E-03 0.551E-04 0.102E-03
   0.995E+01 0.161E+03 0.413E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   0.366E-03 0.641E-03 0.409E-04
   -.995E+01 -.161E+03 0.415E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   0.250E-03 0.457E-03 0.208E-03
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.494E+01 0.395E+01   0.197E-03 0.374E-03 -.201E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.494E+01 0.395E+01   -.597E-03 0.334E-03 0.200E-02
   -.587E+02 -.811E+02 0.410E+02   0.631E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.340E-03 -.126E-03 -.219E-02
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.494E+01 0.395E+01   0.560E-03 0.928E-04 0.204E-02
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   0.141E-03 -.135E-03 -.142E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.648E-03 -.370E-03 0.177E-02
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.509E-04 -.874E-04 -.181E-02
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.984E+02   -.300E+01 0.343E+01 -.637E+01   0.994E-03 -.157E-03 0.220E-02
   -.271E+02 0.110E+03 -.468E+01   0.274E+02 -.118E+03 0.454E+01   -.289E+00 0.777E+01 0.151E+00   -.744E-03 0.134E-03 -.117E-02
   0.271E+02 -.110E+03 -.467E+01   -.274E+02 0.118E+03 0.452E+01   0.290E+00 -.777E+01 0.151E+00   -.908E-04 0.289E-04 0.116E-02
   -.271E+02 -.110E+03 -.469E+01   0.274E+02 0.118E+03 0.454E+01   -.290E+00 -.777E+01 0.151E+00   0.292E-03 -.108E-03 -.132E-02
   0.271E+02 0.110E+03 -.467E+01   -.274E+02 -.118E+03 0.452E+01   0.290E+00 0.777E+01 0.151E+00   0.102E-04 0.892E-04 0.126E-02
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.316E+01 0.372E+01 0.292E+01   0.144E-03 -.939E-04 -.453E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.125E-03 0.468E-04 0.425E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.101E-03 -.213E-04 -.488E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.171E-03 0.120E-03 0.584E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.135E-03 -.108E-03 -.602E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.130E-03 -.582E-04 0.578E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.932E-04 0.504E-04 -.639E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.176E-03 -.516E-04 0.624E-03
   -.709E+01 0.548E+02 -.745E+00   0.740E+01 -.604E+02 0.648E+00   -.312E+00 0.569E+01 0.945E-01   -.209E-03 -.550E-04 -.351E-03
   0.709E+01 -.548E+02 -.743E+00   -.740E+01 0.604E+02 0.645E+00   0.312E+00 -.569E+01 0.946E-01   -.285E-04 -.378E-04 0.303E-03
   -.709E+01 -.548E+02 -.746E+00   0.740E+01 0.605E+02 0.650E+00   -.312E+00 -.569E+01 0.945E-01   0.979E-04 -.199E-03 -.479E-03
   0.709E+01 0.548E+02 -.742E+00   -.740E+01 -.604E+02 0.644E+00   0.312E+00 0.569E+01 0.946E-01   0.127E-04 0.229E-04 0.291E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.337E+02 -.260E+02   -.510E+00 -.593E+01 0.258E+01   0.201E-03 -.119E-03 -.392E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.143E-04 -.461E-04 0.487E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.136E-03 0.798E-04 -.387E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.558E-04 -.340E-05 0.414E-03
   0.384E+01 0.236E+02 0.302E+02   -.315E+01 -.281E+02 -.348E+02   -.709E+00 0.453E+01 0.473E+01   0.348E-03 -.103E-03 -.133E-02
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.144E-04 0.166E-04 0.503E-03
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.119E-03 0.169E-04 -.484E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.507E-04 0.168E-04 0.422E-03
   -.389E+02 0.810E+00 -.191E+02   0.436E+02 -.181E+01 0.236E+02   -.472E+01 0.992E+00 -.457E+01   0.167E-03 0.519E-03 -.232E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.124E-04 -.413E-04 0.186E-03
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.210E-03 -.121E-04 -.120E-03
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.207E-04 0.111E-04 0.206E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.831E+00 -.615E+01 -.346E+01   0.719E-04 0.565E-03 0.162E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.442E-04 0.189E-04 0.202E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.139E-03 0.408E-04 -.214E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.637E-04 -.235E-04 0.343E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.331E-06 -.305E-03 0.425E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.904E-04 -.101E-03 0.754E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.144E-03 -.872E-04 -.149E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.687E-04 0.418E-04 -.650E-05
   -.512E+02 0.824E+00 0.465E+02   0.562E+02 -.567E+00 -.495E+02   -.498E+01 -.358E+00 0.293E+01   0.122E-02 0.694E-02 -.332E-03
   0.511E+02 -.348E+00 0.464E+02   -.561E+02 -.113E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.167E-03 -.244E-03 0.189E-02
   -.511E+02 -.348E+00 0.463E+02   0.561E+02 -.113E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   -.414E-03 0.715E-04 -.158E-02
   0.511E+02 0.347E+00 0.464E+02   -.560E+02 0.113E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.171E-03 0.717E-04 0.159E-02
   0.140E+03 0.201E+02 0.406E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.235E-02 0.132E-02 -.180E-02
   -.140E+03 -.201E+02 0.405E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.458E-03 -.152E-03 0.151E-02
   0.140E+03 -.201E+02 0.403E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.559E-03 -.892E-04 -.871E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.147E-03 0.890E-04 0.820E-03
   -.310E+02 0.555E+01 -.111E+01   0.304E+02 -.569E+01 0.998E+00   0.636E+00 0.142E+00 0.117E+00   -.150E-02 -.128E-03 -.489E-02
   0.310E+02 -.555E+01 -.110E+01   -.304E+02 0.569E+01 0.974E+00   -.640E+00 -.145E+00 0.117E+00   0.137E-02 0.538E-03 0.557E-02
   -.310E+02 -.555E+01 -.111E+01   0.303E+02 0.567E+01 0.997E+00   0.650E+00 -.130E+00 0.118E+00   0.105E-03 0.836E-03 -.691E-02
   0.310E+02 0.555E+01 -.110E+01   -.303E+02 -.569E+01 0.972E+00   -.643E+00 0.145E+00 0.119E+00   -.168E-02 -.856E-03 0.761E-02
 -----------------------------------------------------------------------------------------------
   0.449E-01 -.835E-01 -.869E+02   -.245E-12 -.272E-12 0.117E-12   -.461E-01 0.747E-01 0.868E+02   0.207E-02 0.804E-02 0.535E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.011182     -0.003678     -0.000262
      5.85174      4.41008      7.77832         0.008308     -0.001057      0.003176
      7.23227      0.58482      2.05292        -0.008012     -0.000042      0.002393
      1.49040      7.06570      7.77832         0.008490      0.000952      0.002483
      1.17849      1.78907      2.03720        -0.007453      0.013829      0.003231
      7.54419      5.86146      7.76259         0.001948     -0.006424      0.002977
      5.53982      2.03619      2.03720        -0.001978     -0.006413      0.002743
      3.18285      5.61433      7.76259         0.002419      0.006584      0.001979
      3.88750      5.58035      0.47905        -0.002069      0.001289     -0.001485
      4.83517      2.07017      6.20445         0.001151     -0.001286     -0.001135
      8.24884      5.89543      0.47905        -0.001042     -0.001295     -0.000955
      0.47384      1.75509      6.20445         0.002017      0.000755     -0.000757
      2.19921      7.04183      0.44383         0.002654      0.000687     -0.000908
      6.52346      0.60869      6.16923        -0.003190      0.000287     -0.000719
      6.56055      4.43396      0.44383         0.003012      0.000107     -0.000461
      2.16213      3.21657      6.16923        -0.002518     -0.000266     -0.000177
      4.95944      4.93485      3.06032         0.001656     -0.004454     -0.005804
      3.76324      2.71567      8.78572        -0.001904      0.004537     -0.006335
      0.59810      6.54093      3.06032         0.001639      0.008073     -0.007546
      8.12457      1.10959      8.78572        -0.001901     -0.004549     -0.005703
      4.40000      4.87738      5.22096        -0.000026     -0.006298      0.002221
      4.32268      2.77314     10.94636        -0.000120      0.005920      0.003051
      0.03866      6.59841      5.22096        -0.000252      0.006818      0.003506
      8.68401      1.05212     10.94636         0.000531     -0.005716      0.002558
      2.37244      2.12406      1.73943         0.024298     -0.011785     -0.014680
      6.35023      5.52646      7.46483        -0.014687      0.016773     -0.014223
      6.73378      1.70120      1.73943         0.013918      0.015827     -0.013062
      1.98889      5.94933      7.46483        -0.015185     -0.016910     -0.014628
      2.81168      6.04831      0.95156        -0.004960     -0.007641      0.013327
      5.91099      1.60222      6.67695         0.005767      0.007623      0.013335
      7.17302      5.42748      0.95156        -0.005441      0.007246      0.012999
      1.54966      2.22304      6.67695         0.005226     -0.007492      0.012929
      4.70718      4.30298      4.13649        -0.000692      0.014457      0.005470
      4.01549      3.34754      9.86189         0.000697     -0.014365      0.004873
      0.34584      7.17281      4.13649        -0.000668     -0.014490      0.004850
      8.37683      0.47772      9.86189         0.000595      0.014201      0.004519
      2.98832      1.39735      1.17067        -0.002061      0.001704      0.001844
      5.73435      6.25318      6.89606         0.000995     -0.002229      0.001074
      7.34966      2.42791      1.17067        -0.001188     -0.001925      0.000841
      1.37301      5.22261      6.89606         0.001000      0.002236      0.000966
      2.37727      5.57205      1.85315         0.000100      0.001301     -0.000373
      6.34540      2.07847      7.57855        -0.000321     -0.001130     -0.000568
      6.73861      5.90374      1.85315         0.000285     -0.001146     -0.000486
      1.98406      1.74679      7.57855        -0.000215      0.001079     -0.000517
      4.76269      3.19589      4.11436        -0.000189      0.001009     -0.001215
      3.95998      4.45464      9.83976         0.000213     -0.000906     -0.001201
      0.40136      0.62937      4.11436        -0.000191     -0.000667     -0.000873
      8.32132      7.02115      9.83976         0.000183      0.000958     -0.001163
      0.71609      4.85159      3.46300        -0.002161      0.004918      0.013020
      8.00658      2.79893      9.18840         0.000761     -0.002339      0.001331
      5.07743      6.62420      3.46300        -0.000716     -0.002481      0.001407
      3.64524      1.02633      9.18840         0.000716      0.002416      0.001331
      0.74117      3.15247      3.12324        -0.012794      0.096508      0.147164
      7.98150      4.49805      8.85614         0.002893     -0.007603      0.007853
      5.10251      0.67279      3.13074        -0.002742     -0.007596      0.007954
      3.62016      6.97773      8.85614         0.002829      0.007630      0.007857
      1.38574      3.72703      4.60455        -0.003129     -0.007911     -0.018392
      7.33694      3.92350     10.32994         0.002668     -0.002592     -0.006857
      5.74708      0.09823      4.60455        -0.002666     -0.002701     -0.007014
      2.97560      7.55229     10.32994         0.002733      0.002646     -0.007081
      7.95018      4.68042      4.99747         0.003716     -0.004239     -0.001452
      0.77249      2.97011     10.72287        -0.003665      0.003775     -0.001841
      3.58884      6.79537      4.99747         0.003503      0.003755     -0.001662
      5.13383      0.85515     10.72287        -0.003571     -0.003828     -0.001609
      8.13240      3.03149      5.17369        -0.000810      0.007625     -0.005419
      0.59027      4.61903     10.89909         0.000541     -0.006561     -0.003856
      3.77106      0.79377      5.17369        -0.000788     -0.006693     -0.003910
      4.95161      6.85675     10.89909         0.000641      0.006758     -0.003849
      0.63090      3.88174      3.88237         0.017569     -0.093557     -0.135051
      8.09177      3.76879      9.60776        -0.009175      0.005315     -0.001393
      4.99224      7.59405      3.88237         0.009268      0.005346     -0.001475
      3.73043      0.05648      9.60776        -0.009373     -0.005331     -0.001252
      8.04581      3.79255      4.47702        -0.006292     -0.006864      0.000718
      0.67686      3.85797     10.20242         0.010641      0.004161      0.003515
      3.68447      0.03271      4.47702        -0.010437      0.004273      0.003601
      5.03820      7.61781     10.20242         0.010840     -0.004160      0.003052
      4.72373      3.82033      1.26521         0.002060      0.001423     -0.002092
      3.99894      3.83020      6.99060        -0.001158     -0.000770     -0.002047
      0.36239      0.00493      1.26521        -0.001299     -0.004233     -0.001982
      8.36028      7.64559      6.99060        -0.000257      0.000821     -0.002680
 -----------------------------------------------------------------------------------
    total drift:                                0.000941     -0.000738     -0.157903


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62135240 eV

  energy  without entropy=     -482.63868429  energy(sigma->0) =     -482.62712970

 d Force =-0.9285688E-04[-0.221E-02, 0.202E-02]  d Energy =-0.8001072E-04-0.128E-04
 d Force = 0.5287691E+00[ 0.522E+00, 0.536E+00]  d Ewald  = 0.5287760E+00-0.695E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  48/ 66
  Displacement:        2/  2
  Total:              96/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.01: real time    0.01
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.92: real time    0.92
     LOOP+:  cpu time   40.99: real time   41.83


----------------------------------------- Iteration   98(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.43: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.52: real time    5.52

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.3270915E-05  (-0.3121207E-02)
 number of electron     312.0020640 magnetization 
 augmentation part       51.5862431 magnetization 

 Broyden mixing:
  rms(total) = 0.68390E-02    rms(broyden)= 0.68335E-02
  rms(prec ) = 0.75509E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.43156591
  -Hartree energ DENC   =    -10132.27236554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32039170
  PAW double counting   =     28140.13479412   -28901.27291036
  entropy T*S    EENTRO =         0.01731879
  eigenvalues    EBANDS =     -2544.50621651
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62135524 eV

  energy without entropy =     -482.63867403  energy(sigma->0) =     -482.62712817


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   98(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.42: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.51

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.1812095E-04  (-0.5401619E-04)
 number of electron     312.0020640 magnetization 
 augmentation part       51.5862032 magnetization 

 Broyden mixing:
  rms(total) = 0.40563E-02    rms(broyden)= 0.40549E-02
  rms(prec ) = 0.44760E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5954
  1.5954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.43156591
  -Hartree energ DENC   =    -10132.27505807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32034578
  PAW double counting   =     28140.01036396   -28901.14931751
  entropy T*S    EENTRO =         0.01729765
  eigenvalues    EBANDS =     -2544.50263773
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62137336 eV

  energy without entropy =     -482.63867100  energy(sigma->0) =     -482.62713924


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   98(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.71: real time    5.71
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.79: real time    5.80

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) : 0.9322379E-05  (-0.4023279E-05)
 number of electron     312.0020640 magnetization 
 augmentation part       51.5862421 magnetization 

 Broyden mixing:
  rms(total) = 0.13000E-02    rms(broyden)= 0.12995E-02
  rms(prec ) = 0.14346E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6385
  1.0151  2.2619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.43156591
  -Hartree energ DENC   =    -10132.27627654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32004175
  PAW double counting   =     28140.02008811   -28901.15960352
  entropy T*S    EENTRO =         0.01727915
  eigenvalues    EBANDS =     -2544.50052554
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62136404 eV

  energy without entropy =     -482.63864319  energy(sigma->0) =     -482.62712375


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   98(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.84: real time    5.85
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.92: real time    5.94

 eigenvalue-minimisations  :  4968
 total energy-change (2. order) :-0.1402253E-05  (-0.1268137E-05)
 number of electron     312.0020640 magnetization 
 augmentation part       51.5862245 magnetization 

 Broyden mixing:
  rms(total) = 0.42020E-03    rms(broyden)= 0.42007E-03
  rms(prec ) = 0.48789E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4545
  2.3139  1.0249  1.0249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.43156591
  -Hartree energ DENC   =    -10132.28521301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32035312
  PAW double counting   =     28140.03302855   -28901.17226584
  entropy T*S    EENTRO =         0.01727817
  eigenvalues    EBANDS =     -2544.49217899
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62136544 eV

  energy without entropy =     -482.63864361  energy(sigma->0) =     -482.62712483


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   98(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.19: real time    6.20
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.23: real time    6.24

 eigenvalue-minimisations  :  5304
 total energy-change (2. order) : 0.8782990E-08  (-0.9116928E-07)
 number of electron     312.0020640 magnetization 
 augmentation part       51.5862245 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.43156591
  -Hartree energ DENC   =    -10132.28670180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32038846
  PAW double counting   =     28140.01413502   -28901.15313876
  entropy T*S    EENTRO =         0.01727977
  eigenvalues    EBANDS =     -2544.49096068
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62136543 eV

  energy without entropy =     -482.63864519  energy(sigma->0) =     -482.62712535


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8692
   2-  1s   -505.8692
   3-  1s   -505.8692
   4-  1s   -505.8695
   5-  1s   -506.0258
   6-  1s   -506.0267
   7-  1s   -506.0270
   8-  1s   -506.0273
   9-  1s   -506.0322
  10-  1s   -506.0324
  11-  1s   -506.0320
  12-  1s   -506.0331
  13-  1s   -506.1470
  14-  1s   -506.1470
  15-  1s   -506.1471
  16-  1s   -506.1520
  17-  1s   -505.9748
  18-  1s   -505.9747
  19-  1s   -505.9723
  20-  1s   -505.9742
  21-  1s   -505.9175
  22-  1s   -505.9167
  23-  1s   -505.9151
  24-  1s   -505.9165
  25-  1s   -267.2565
  26-  1s   -267.2573
  27-  1s   -267.2572
  28-  1s   -267.2576
  29-  1s   -267.3741
  30-  1s   -267.3743
  31-  1s   -267.3741
  32-  1s   -267.3767
  33-  1s   -267.2761
  34-  1s   -267.2756
  35-  1s   -267.2738
  36-  1s   -267.2753
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3149
  70-  1s   -378.3146
  71-  1s   -378.3146
  72-  1s   -378.3148
  73-  1s   -376.6137
  74-  1s   -376.6142
  75-  1s   -376.6142
  76-  1s   -376.6143
  77-  1s  -9518.5440  2s  -1151.9880  2p   -997.6383  3s   -123.5723  3p    -77.7696
     
  78-  1s  -9518.5439  2s  -1151.9880  2p   -997.6383  3s   -123.5725  3p    -77.7699
     
  79-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5717  3p    -77.7690
     
  80-  1s  -9518.5428  2s  -1151.9869  2p   -997.6372  3s   -123.5714  3p    -77.7688
     

 E-fermi :  -0.6835     XC(G=0):  -8.6686     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0700      2.00000
      2     -22.0265      2.00000
      3     -21.9425      2.00000
      4     -21.9403      2.00000
      5     -21.8687      2.00000
      6     -21.8676      2.00000
      7     -21.8352      2.00000
      8     -21.8231      2.00000
      9     -21.8086      2.00000
     10     -21.7900      2.00000
     11     -21.7843      2.00000
     12     -21.7673      2.00000
     13     -20.0403      2.00000
     14     -20.0337      2.00000
     15     -20.0316      2.00000
     16     -20.0173      2.00000
     17     -19.8460      2.00000
     18     -19.7957      2.00000
     19     -19.6593      2.00000
     20     -19.6548      2.00000
     21     -19.5996      2.00000
     22     -19.5811      2.00000
     23     -19.5562      2.00000
     24     -19.5425      2.00000
     25     -19.5183      2.00000
     26     -19.4684      2.00000
     27     -19.4673      2.00000
     28     -19.4650      2.00000
     29     -14.4692      2.00000
     30     -14.4665      2.00000
     31     -14.4615      2.00000
     32     -14.4544      2.00000
     33      -9.9365      2.00000
     34      -9.8825      2.00000
     35      -9.8638      2.00000
     36      -9.8049      2.00000
     37      -9.7412      2.00000
     38      -9.6706      2.00000
     39      -9.5968      2.00000
     40      -9.5916      2.00000
     41      -9.2696      2.00000
     42      -9.1522      2.00000
     43      -9.1303      2.00000
     44      -9.0393      2.00000
     45      -8.5980      2.00000
     46      -8.5957      2.00000
     47      -8.5897      2.00000
     48      -8.5688      2.00000
     49      -8.5225      2.00000
     50      -8.5197      2.00000
     51      -8.2585      2.00000
     52      -8.2421      2.00000
     53      -8.2289      2.00000
     54      -8.2111      2.00000
     55      -7.8146      2.00000
     56      -7.6449      2.00000
     57      -7.6285      2.00000
     58      -7.6096      2.00000
     59      -7.5382      2.00000
     60      -7.4426      2.00000
     61      -7.4294      2.00000
     62      -7.4194      2.00000
     63      -7.3521      2.00000
     64      -7.3361      2.00000
     65      -7.1516      2.00000
     66      -7.1361      2.00000
     67      -7.1277      2.00000
     68      -7.0473      2.00000
     69      -6.8057      2.00000
     70      -6.7701      2.00000
     71      -6.7390      2.00000
     72      -6.7287      2.00000
     73      -6.6527      2.00000
     74      -6.5492      2.00000
     75      -6.4860      2.00000
     76      -6.3975      2.00000
     77      -6.2659      2.00000
     78      -6.2069      2.00000
     79      -6.1104      2.00000
     80      -6.0832      2.00000
     81      -6.0539      2.00000
     82      -5.9080      2.00000
     83      -5.7576      2.00000
     84      -5.7155      2.00000
     85      -5.6811      2.00000
     86      -5.5976      2.00000
     87      -5.5756      2.00000
     88      -5.5558      2.00000
     89      -5.4954      2.00000
     90      -5.4482      2.00000
     91      -5.4180      2.00000
     92      -5.4025      2.00000
     93      -5.3015      2.00000
     94      -5.2332      2.00000
     95      -5.1431      2.00000
     96      -5.0654      2.00000
     97      -4.9869      2.00000
     98      -4.9594      2.00000
     99      -4.8246      2.00000
    100      -4.7701      2.00000
    101      -4.7551      2.00000
    102      -4.6335      2.00000
    103      -4.5855      2.00000
    104      -4.5693      2.00000
    105      -4.5185      2.00000
    106      -4.4823      2.00000
    107      -4.4397      2.00000
    108      -4.4195      2.00000
    109      -4.2610      2.00000
    110      -4.2434      2.00000
    111      -4.2038      2.00000
    112      -4.1353      2.00000
    113      -4.0991      2.00000
    114      -3.8961      2.00000
    115      -3.7728      2.00000
    116      -3.7677      2.00000
    117      -3.7469      2.00000
    118      -3.3500      2.00000
    119      -2.9821      2.00000
    120      -2.8444      2.00000
    121      -2.8107      2.00000
    122      -2.7222      2.00000
    123      -2.6723      2.00000
    124      -2.6625      2.00000
    125      -2.5904      2.00000
    126      -2.5056      2.00000
    127      -2.4773      2.00000
    128      -2.4448      2.00000
    129      -2.3618      2.00000
    130      -2.3132      2.00000
    131      -2.2927      2.00000
    132      -2.2895      2.00000
    133      -2.2026      2.00000
    134      -2.1683      2.00000
    135      -2.1081      2.00000
    136      -2.0878      2.00000
    137      -2.0762      2.00000
    138      -2.0559      2.00000
    139      -1.8707      2.00000
    140      -1.8648      2.00000
    141      -1.8267      2.00000
    142      -1.6540      2.00000
    143      -1.6418      2.00000
    144      -1.6302      2.00000
    145      -1.3523      2.00000
    146      -1.3064      2.00000
    147      -1.3058      2.00000
    148      -1.2424      2.00000
    149      -1.2412      2.00000
    150      -1.2140      2.00000
    151      -1.1644      2.00000
    152      -1.0574      2.00000
    153      -1.0269      2.00001
    154      -0.8158      2.06832
    155      -0.7471      1.87161
    156      -0.6972      1.22992
    157       3.5921      0.00000
    158       3.6311      0.00000
    159       3.6913      0.00000
    160       3.7627      0.00000
    161       3.7823      0.00000
    162       3.8887      0.00000
    163       4.0241      0.00000
    164       4.0729      0.00000
    165       4.1127      0.00000
    166       4.1257      0.00000
    167       4.2116      0.00000
    168       4.3916      0.00000
    169       4.6191      0.00000
    170       5.1040      0.00000
    171       5.7011      0.00000
    172       5.8599      0.00000
    173       6.0733      0.00000
    174       6.1388      0.00000
    175       6.3196      0.00000
    176       6.3988      0.00000
    177       6.5795      0.00000
    178       6.5970      0.00000
    179       6.7138      0.00000
    180       6.7666      0.00000
    181       6.8675      0.00000
    182       7.1118      0.00000
    183       7.1320      0.00000
    184       7.4110      0.00000
    185       7.4698      0.00000
    186       7.6089      0.00000
    187       7.7295      0.00000
    188       7.7435      0.00000
    189       7.8673      0.00000
    190       7.9213      0.00000
    191       8.0116      0.00000
    192       8.2318      0.00000
    193       8.2325      0.00000
    194       8.2631      0.00000
    195       8.3167      0.00000
    196       8.4368      0.00000
    197       8.5589      0.00000
    198       8.7082      0.00000
    199       8.7353      0.00000
    200       8.7634      0.00000
    201       8.9217      0.00000
    202       9.0831      0.00000
    203       9.2578      0.00000
    204       9.2760      0.00000
    205       9.2807      0.00000
    206       9.3783      0.00000
    207       9.4417      0.00000
    208       9.5954      0.00000
    209       9.7437      0.00000
    210       9.7466      0.00000
    211       9.7588      0.00000
    212       9.9014      0.00000
    213       9.9965      0.00000
    214      10.1730      0.00000
    215      10.1802      0.00000
    216      10.1923      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0437      2.00000
      2     -22.0054      2.00000
      3     -21.9834      2.00000
      4     -21.9610      2.00000
      5     -21.8563      2.00000
      6     -21.8539      2.00000
      7     -21.8363      2.00000
      8     -21.8295      2.00000
      9     -21.8070      2.00000
     10     -21.7997      2.00000
     11     -21.7815      2.00000
     12     -21.7716      2.00000
     13     -20.0378      2.00000
     14     -20.0341      2.00000
     15     -20.0327      2.00000
     16     -20.0176      2.00000
     17     -19.8041      2.00000
     18     -19.7609      2.00000
     19     -19.7135      2.00000
     20     -19.6915      2.00000
     21     -19.5786      2.00000
     22     -19.5608      2.00000
     23     -19.5503      2.00000
     24     -19.5419      2.00000
     25     -19.5152      2.00000
     26     -19.4889      2.00000
     27     -19.4732      2.00000
     28     -19.4718      2.00000
     29     -14.4672      2.00000
     30     -14.4654      2.00000
     31     -14.4633      2.00000
     32     -14.4552      2.00000
     33      -9.9204      2.00000
     34      -9.8905      2.00000
     35      -9.8383      2.00000
     36      -9.8095      2.00000
     37      -9.7190      2.00000
     38      -9.6563      2.00000
     39      -9.6425      2.00000
     40      -9.6179      2.00000
     41      -9.2390      2.00000
     42      -9.1812      2.00000
     43      -9.0576      2.00000
     44      -9.0246      2.00000
     45      -8.6113      2.00000
     46      -8.6015      2.00000
     47      -8.5868      2.00000
     48      -8.5761      2.00000
     49      -8.4769      2.00000
     50      -8.4143      2.00000
     51      -8.2954      2.00000
     52      -8.2556      2.00000
     53      -8.2393      2.00000
     54      -8.1837      2.00000
     55      -8.1080      2.00000
     56      -7.9650      2.00000
     57      -7.5914      2.00000
     58      -7.5275      2.00000
     59      -7.4517      2.00000
     60      -7.4186      2.00000
     61      -7.4179      2.00000
     62      -7.3911      2.00000
     63      -7.3868      2.00000
     64      -7.3548      2.00000
     65      -7.1411      2.00000
     66      -7.1288      2.00000
     67      -7.0788      2.00000
     68      -7.0552      2.00000
     69      -6.7838      2.00000
     70      -6.7304      2.00000
     71      -6.6843      2.00000
     72      -6.6364      2.00000
     73      -6.5886      2.00000
     74      -6.5627      2.00000
     75      -6.4220      2.00000
     76      -6.3954      2.00000
     77      -6.3058      2.00000
     78      -6.2469      2.00000
     79      -6.2128      2.00000
     80      -6.1391      2.00000
     81      -5.9831      2.00000
     82      -5.8489      2.00000
     83      -5.8426      2.00000
     84      -5.7272      2.00000
     85      -5.6900      2.00000
     86      -5.6153      2.00000
     87      -5.5822      2.00000
     88      -5.5569      2.00000
     89      -5.5083      2.00000
     90      -5.4915      2.00000
     91      -5.4289      2.00000
     92      -5.4173      2.00000
     93      -5.1948      2.00000
     94      -5.1607      2.00000
     95      -5.1481      2.00000
     96      -5.0743      2.00000
     97      -4.8652      2.00000
     98      -4.8115      2.00000
     99      -4.7858      2.00000
    100      -4.6903      2.00000
    101      -4.6797      2.00000
    102      -4.6268      2.00000
    103      -4.6243      2.00000
    104      -4.5689      2.00000
    105      -4.5654      2.00000
    106      -4.5119      2.00000
    107      -4.4952      2.00000
    108      -4.4378      2.00000
    109      -4.2510      2.00000
    110      -4.2292      2.00000
    111      -4.1597      2.00000
    112      -4.1436      2.00000
    113      -4.1034      2.00000
    114      -4.0450      2.00000
    115      -4.0241      2.00000
    116      -3.9785      2.00000
    117      -3.6308      2.00000
    118      -3.2888      2.00000
    119      -3.2719      2.00000
    120      -3.1069      2.00000
    121      -2.6446      2.00000
    122      -2.6424      2.00000
    123      -2.5925      2.00000
    124      -2.5398      2.00000
    125      -2.4787      2.00000
    126      -2.4322      2.00000
    127      -2.4002      2.00000
    128      -2.3964      2.00000
    129      -2.3101      2.00000
    130      -2.2705      2.00000
    131      -2.2413      2.00000
    132      -2.2005      2.00000
    133      -2.1936      2.00000
    134      -2.1645      2.00000
    135      -2.1448      2.00000
    136      -2.1202      2.00000
    137      -2.0771      2.00000
    138      -2.0137      2.00000
    139      -1.9759      2.00000
    140      -1.8604      2.00000
    141      -1.8551      2.00000
    142      -1.7266      2.00000
    143      -1.6654      2.00000
    144      -1.6593      2.00000
    145      -1.3644      2.00000
    146      -1.2939      2.00000
    147      -1.2857      2.00000
    148      -1.2709      2.00000
    149      -1.1881      2.00000
    150      -1.1795      2.00000
    151      -1.0918      2.00000
    152      -1.0399      2.00001
    153      -0.9921      2.00011
    154      -0.9057      2.00730
    155      -0.8504      2.03983
    156      -0.8217      2.06482
    157       3.6023      0.00000
    158       3.6732      0.00000
    159       3.7479      0.00000
    160       3.8150      0.00000
    161       3.8478      0.00000
    162       3.8711      0.00000
    163       3.9506      0.00000
    164       3.9858      0.00000
    165       4.0916      0.00000
    166       4.1527      0.00000
    167       4.2194      0.00000
    168       4.3334      0.00000
    169       4.8230      0.00000
    170       5.2860      0.00000
    171       5.2943      0.00000
    172       5.6492      0.00000
    173       6.0290      0.00000
    174       6.0911      0.00000
    175       6.2624      0.00000
    176       6.3022      0.00000
    177       6.5860      0.00000
    178       6.6039      0.00000
    179       6.7457      0.00000
    180       6.8534      0.00000
    181       6.9318      0.00000
    182       7.0508      0.00000
    183       7.1389      0.00000
    184       7.2961      0.00000
    185       7.4427      0.00000
    186       7.5845      0.00000
    187       7.6265      0.00000
    188       7.8729      0.00000
    189       7.9655      0.00000
    190       7.9951      0.00000
    191       8.1625      0.00000
    192       8.1979      0.00000
    193       8.3446      0.00000
    194       8.4206      0.00000
    195       8.4652      0.00000
    196       8.5282      0.00000
    197       8.6290      0.00000
    198       8.7009      0.00000
    199       8.7916      0.00000
    200       8.8990      0.00000
    201       8.9982      0.00000
    202       9.1237      0.00000
    203       9.1600      0.00000
    204       9.2203      0.00000
    205       9.2446      0.00000
    206       9.2982      0.00000
    207       9.3238      0.00000
    208       9.5388      0.00000
    209       9.6531      0.00000
    210       9.7165      0.00000
    211       9.9643      0.00000
    212      10.0196      0.00000
    213      10.0660      0.00000
    214      10.0982      0.00000
    215      10.1417      0.00000
    216      10.1586      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0394      2.00000
      2     -22.0124      2.00000
      3     -21.9335      2.00000
      4     -21.9317      2.00000
      5     -21.9006      2.00000
      6     -21.8937      2.00000
      7     -21.8293      2.00000
      8     -21.8241      2.00000
      9     -21.8071      2.00000
     10     -21.7990      2.00000
     11     -21.7888      2.00000
     12     -21.7739      2.00000
     13     -20.0360      2.00000
     14     -20.0326      2.00000
     15     -20.0321      2.00000
     16     -20.0164      2.00000
     17     -19.8136      2.00000
     18     -19.7788      2.00000
     19     -19.6559      2.00000
     20     -19.6470      2.00000
     21     -19.6379      2.00000
     22     -19.6328      2.00000
     23     -19.5348      2.00000
     24     -19.5306      2.00000
     25     -19.4990      2.00000
     26     -19.4780      2.00000
     27     -19.4731      2.00000
     28     -19.4711      2.00000
     29     -14.4671      2.00000
     30     -14.4654      2.00000
     31     -14.4631      2.00000
     32     -14.4551      2.00000
     33      -9.8444      2.00000
     34      -9.7943      2.00000
     35      -9.7740      2.00000
     36      -9.7064      2.00000
     37      -9.6738      2.00000
     38      -9.6371      2.00000
     39      -9.5734      2.00000
     40      -9.5265      2.00000
     41      -9.4211      2.00000
     42      -9.2922      2.00000
     43      -9.2446      2.00000
     44      -9.2040      2.00000
     45      -8.7065      2.00000
     46      -8.6954      2.00000
     47      -8.5776      2.00000
     48      -8.5728      2.00000
     49      -8.4440      2.00000
     50      -8.4270      2.00000
     51      -8.2604      2.00000
     52      -8.2513      2.00000
     53      -8.2090      2.00000
     54      -8.1779      2.00000
     55      -8.0504      2.00000
     56      -7.9377      2.00000
     57      -7.5543      2.00000
     58      -7.5183      2.00000
     59      -7.4887      2.00000
     60      -7.4621      2.00000
     61      -7.4228      2.00000
     62      -7.3791      2.00000
     63      -7.3590      2.00000
     64      -7.3421      2.00000
     65      -7.1016      2.00000
     66      -7.0976      2.00000
     67      -7.0706      2.00000
     68      -7.0364      2.00000
     69      -6.7313      2.00000
     70      -6.6752      2.00000
     71      -6.6710      2.00000
     72      -6.6217      2.00000
     73      -6.5953      2.00000
     74      -6.5837      2.00000
     75      -6.4891      2.00000
     76      -6.4865      2.00000
     77      -6.3048      2.00000
     78      -6.3006      2.00000
     79      -6.2251      2.00000
     80      -6.2184      2.00000
     81      -6.0021      2.00000
     82      -5.9202      2.00000
     83      -5.7782      2.00000
     84      -5.7511      2.00000
     85      -5.6538      2.00000
     86      -5.5930      2.00000
     87      -5.5798      2.00000
     88      -5.5474      2.00000
     89      -5.5112      2.00000
     90      -5.4604      2.00000
     91      -5.4115      2.00000
     92      -5.3730      2.00000
     93      -5.2120      2.00000
     94      -5.1958      2.00000
     95      -5.0996      2.00000
     96      -5.0971      2.00000
     97      -4.8523      2.00000
     98      -4.8306      2.00000
     99      -4.7712      2.00000
    100      -4.7236      2.00000
    101      -4.6764      2.00000
    102      -4.6631      2.00000
    103      -4.6126      2.00000
    104      -4.5617      2.00000
    105      -4.5483      2.00000
    106      -4.5127      2.00000
    107      -4.4855      2.00000
    108      -4.4494      2.00000
    109      -4.2621      2.00000
    110      -4.2411      2.00000
    111      -4.2063      2.00000
    112      -4.2028      2.00000
    113      -4.1599      2.00000
    114      -4.0607      2.00000
    115      -4.0587      2.00000
    116      -4.0025      2.00000
    117      -3.4911      2.00000
    118      -3.2128      2.00000
    119      -3.0640      2.00000
    120      -2.9921      2.00000
    121      -2.6190      2.00000
    122      -2.6131      2.00000
    123      -2.5438      2.00000
    124      -2.5342      2.00000
    125      -2.4468      2.00000
    126      -2.4233      2.00000
    127      -2.4094      2.00000
    128      -2.3031      2.00000
    129      -2.3022      2.00000
    130      -2.2639      2.00000
    131      -2.2498      2.00000
    132      -2.1939      2.00000
    133      -2.1838      2.00000
    134      -2.1647      2.00000
    135      -2.1170      2.00000
    136      -2.1051      2.00000
    137      -2.0174      2.00000
    138      -2.0169      2.00000
    139      -1.9463      2.00000
    140      -1.9216      2.00000
    141      -1.8360      2.00000
    142      -1.8181      2.00000
    143      -1.7749      2.00000
    144      -1.7219      2.00000
    145      -1.4764      2.00000
    146      -1.4474      2.00000
    147      -1.2749      2.00000
    148      -1.2672      2.00000
    149      -1.1786      2.00000
    150      -1.1450      2.00000
    151      -1.0647      2.00000
    152      -1.0281      2.00001
    153      -1.0068      2.00005
    154      -0.8851      2.01515
    155      -0.8637      2.02866
    156      -0.8229      2.06396
    157       3.5480      0.00000
    158       3.5725      0.00000
    159       3.7211      0.00000
    160       3.7603      0.00000
    161       3.8017      0.00000
    162       3.8601      0.00000
    163       3.9227      0.00000
    164       3.9589      0.00000
    165       4.1969      0.00000
    166       4.2066      0.00000
    167       4.2892      0.00000
    168       4.3673      0.00000
    169       4.9103      0.00000
    170       5.3493      0.00000
    171       5.5827      0.00000
    172       5.7684      0.00000
    173       6.0286      0.00000
    174       6.1439      0.00000
    175       6.1570      0.00000
    176       6.3160      0.00000
    177       6.3362      0.00000
    178       6.4099      0.00000
    179       6.5725      0.00000
    180       6.7100      0.00000
    181       6.9488      0.00000
    182       6.9758      0.00000
    183       7.1228      0.00000
    184       7.1969      0.00000
    185       7.6618      0.00000
    186       7.6808      0.00000
    187       7.8100      0.00000
    188       7.9210      0.00000
    189       7.9335      0.00000
    190       8.0560      0.00000
    191       8.0918      0.00000
    192       8.1277      0.00000
    193       8.2225      0.00000
    194       8.2397      0.00000
    195       8.3932      0.00000
    196       8.5068      0.00000
    197       8.5388      0.00000
    198       8.6671      0.00000
    199       8.8128      0.00000
    200       8.8980      0.00000
    201       8.9005      0.00000
    202       9.0777      0.00000
    203       9.1812      0.00000
    204       9.2036      0.00000
    205       9.2514      0.00000
    206       9.4713      0.00000
    207       9.5548      0.00000
    208       9.6826      0.00000
    209       9.7490      0.00000
    210       9.8047      0.00000
    211       9.8837      0.00000
    212       9.9211      0.00000
    213       9.9906      0.00000
    214      10.0890      0.00000
    215      10.1240      0.00000
    216      10.2144      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0175      2.00000
      2     -21.9945      2.00000
      3     -21.9665      2.00000
      4     -21.9533      2.00000
      5     -21.8783      2.00000
      6     -21.8760      2.00000
      7     -21.8427      2.00000
      8     -21.8355      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7850      2.00000
     12     -21.7760      2.00000
     13     -20.0349      2.00000
     14     -20.0331      2.00000
     15     -20.0320      2.00000
     16     -20.0163      2.00000
     17     -19.7786      2.00000
     18     -19.7501      2.00000
     19     -19.7004      2.00000
     20     -19.6836      2.00000
     21     -19.6025      2.00000
     22     -19.6017      2.00000
     23     -19.5473      2.00000
     24     -19.5452      2.00000
     25     -19.5065      2.00000
     26     -19.5005      2.00000
     27     -19.4687      2.00000
     28     -19.4639      2.00000
     29     -14.4660      2.00000
     30     -14.4649      2.00000
     31     -14.4639      2.00000
     32     -14.4553      2.00000
     33      -9.8344      2.00000
     34      -9.8052      2.00000
     35      -9.7557      2.00000
     36      -9.7158      2.00000
     37      -9.6381      2.00000
     38      -9.6251      2.00000
     39      -9.5850      2.00000
     40      -9.5590      2.00000
     41      -9.3839      2.00000
     42      -9.2984      2.00000
     43      -9.2660      2.00000
     44      -9.2202      2.00000
     45      -8.7181      2.00000
     46      -8.7040      2.00000
     47      -8.5846      2.00000
     48      -8.5736      2.00000
     49      -8.4096      2.00000
     50      -8.3589      2.00000
     51      -8.3002      2.00000
     52      -8.2689      2.00000
     53      -8.2046      2.00000
     54      -8.1348      2.00000
     55      -8.1087      2.00000
     56      -7.9849      2.00000
     57      -7.5387      2.00000
     58      -7.5195      2.00000
     59      -7.4926      2.00000
     60      -7.4697      2.00000
     61      -7.3986      2.00000
     62      -7.3756      2.00000
     63      -7.3633      2.00000
     64      -7.3445      2.00000
     65      -7.0977      2.00000
     66      -7.0868      2.00000
     67      -7.0753      2.00000
     68      -7.0460      2.00000
     69      -6.7522      2.00000
     70      -6.6883      2.00000
     71      -6.6780      2.00000
     72      -6.6448      2.00000
     73      -6.5748      2.00000
     74      -6.5545      2.00000
     75      -6.4769      2.00000
     76      -6.4297      2.00000
     77      -6.3218      2.00000
     78      -6.3089      2.00000
     79      -6.2452      2.00000
     80      -6.2019      2.00000
     81      -5.9885      2.00000
     82      -5.9265      2.00000
     83      -5.8112      2.00000
     84      -5.7782      2.00000
     85      -5.6413      2.00000
     86      -5.6085      2.00000
     87      -5.5741      2.00000
     88      -5.5398      2.00000
     89      -5.5037      2.00000
     90      -5.4845      2.00000
     91      -5.4170      2.00000
     92      -5.3654      2.00000
     93      -5.2235      2.00000
     94      -5.1631      2.00000
     95      -5.1187      2.00000
     96      -5.1047      2.00000
     97      -4.8883      2.00000
     98      -4.8300      2.00000
     99      -4.7764      2.00000
    100      -4.7389      2.00000
    101      -4.6969      2.00000
    102      -4.6694      2.00000
    103      -4.6256      2.00000
    104      -4.6131      2.00000
    105      -4.5838      2.00000
    106      -4.5141      2.00000
    107      -4.4630      2.00000
    108      -4.4265      2.00000
    109      -4.2663      2.00000
    110      -4.2484      2.00000
    111      -4.2412      2.00000
    112      -4.2168      2.00000
    113      -4.1155      2.00000
    114      -4.0407      2.00000
    115      -4.0115      2.00000
    116      -3.8819      2.00000
    117      -3.3348      2.00000
    118      -3.1311      2.00000
    119      -2.9355      2.00000
    120      -2.8809      2.00000
    121      -2.8045      2.00000
    122      -2.7644      2.00000
    123      -2.6225      2.00000
    124      -2.5363      2.00000
    125      -2.4785      2.00000
    126      -2.4235      2.00000
    127      -2.3664      2.00000
    128      -2.3340      2.00000
    129      -2.2979      2.00000
    130      -2.2734      2.00000
    131      -2.2434      2.00000
    132      -2.2125      2.00000
    133      -2.1749      2.00000
    134      -2.1130      2.00000
    135      -2.0783      2.00000
    136      -2.0490      2.00000
    137      -2.0134      2.00000
    138      -1.9911      2.00000
    139      -1.9615      2.00000
    140      -1.9287      2.00000
    141      -1.8614      2.00000
    142      -1.8006      2.00000
    143      -1.7550      2.00000
    144      -1.7389      2.00000
    145      -1.4826      2.00000
    146      -1.4477      2.00000
    147      -1.3478      2.00000
    148      -1.2879      2.00000
    149      -1.2342      2.00000
    150      -1.1692      2.00000
    151      -1.1342      2.00000
    152      -1.1053      2.00000
    153      -0.9544      2.00086
    154      -0.8920      2.01202
    155      -0.8304      2.05798
    156      -0.7746      2.02654
    157       3.5952      0.00000
    158       3.6406      0.00000
    159       3.7011      0.00000
    160       3.7617      0.00000
    161       3.8255      0.00000
    162       3.8753      0.00000
    163       3.9046      0.00000
    164       3.9479      0.00000
    165       4.1306      0.00000
    166       4.2145      0.00000
    167       4.2619      0.00000
    168       4.3310      0.00000
    169       5.0674      0.00000
    170       5.4350      0.00000
    171       5.5030      0.00000
    172       5.7115      0.00000
    173       5.8470      0.00000
    174       5.9902      0.00000
    175       6.0468      0.00000
    176       6.1657      0.00000
    177       6.3455      0.00000
    178       6.3961      0.00000
    179       6.4607      0.00000
    180       6.6036      0.00000
    181       7.0561      0.00000
    182       7.1061      0.00000
    183       7.2668      0.00000
    184       7.3402      0.00000
    185       7.6649      0.00000
    186       7.7632      0.00000
    187       7.8524      0.00000
    188       7.9511      0.00000
    189       8.0366      0.00000
    190       8.0685      0.00000
    191       8.1405      0.00000
    192       8.2209      0.00000
    193       8.3413      0.00000
    194       8.3697      0.00000
    195       8.4281      0.00000
    196       8.4779      0.00000
    197       8.6130      0.00000
    198       8.6653      0.00000
    199       8.8232      0.00000
    200       8.9435      0.00000
    201       9.0498      0.00000
    202       9.1122      0.00000
    203       9.1658      0.00000
    204       9.2747      0.00000
    205       9.3031      0.00000
    206       9.4121      0.00000
    207       9.5086      0.00000
    208       9.5702      0.00000
    209       9.6617      0.00000
    210       9.7453      0.00000
    211       9.8143      0.00000
    212       9.9002      0.00000
    213       9.9867      0.00000
    214      10.0327      0.00000
    215      10.1077      0.00000
    216      10.1506      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0437      2.00000
      2     -22.0054      2.00000
      3     -21.9834      2.00000
      4     -21.9610      2.00000
      5     -21.8565      2.00000
      6     -21.8537      2.00000
      7     -21.8361      2.00000
      8     -21.8297      2.00000
      9     -21.8070      2.00000
     10     -21.7996      2.00000
     11     -21.7816      2.00000
     12     -21.7716      2.00000
     13     -20.0380      2.00000
     14     -20.0341      2.00000
     15     -20.0326      2.00000
     16     -20.0176      2.00000
     17     -19.8042      2.00000
     18     -19.7608      2.00000
     19     -19.7134      2.00000
     20     -19.6915      2.00000
     21     -19.5786      2.00000
     22     -19.5607      2.00000
     23     -19.5503      2.00000
     24     -19.5419      2.00000
     25     -19.5152      2.00000
     26     -19.4889      2.00000
     27     -19.4732      2.00000
     28     -19.4718      2.00000
     29     -14.4672      2.00000
     30     -14.4654      2.00000
     31     -14.4632      2.00000
     32     -14.4552      2.00000
     33      -9.9204      2.00000
     34      -9.8905      2.00000
     35      -9.8384      2.00000
     36      -9.8094      2.00000
     37      -9.7189      2.00000
     38      -9.6564      2.00000
     39      -9.6425      2.00000
     40      -9.6179      2.00000
     41      -9.2387      2.00000
     42      -9.1815      2.00000
     43      -9.0573      2.00000
     44      -9.0249      2.00000
     45      -8.6112      2.00000
     46      -8.6016      2.00000
     47      -8.5870      2.00000
     48      -8.5759      2.00000
     49      -8.4752      2.00000
     50      -8.4170      2.00000
     51      -8.2975      2.00000
     52      -8.2545      2.00000
     53      -8.2325      2.00000
     54      -8.1870      2.00000
     55      -8.1102      2.00000
     56      -7.9641      2.00000
     57      -7.5914      2.00000
     58      -7.5274      2.00000
     59      -7.4520      2.00000
     60      -7.4186      2.00000
     61      -7.4179      2.00000
     62      -7.3911      2.00000
     63      -7.3867      2.00000
     64      -7.3548      2.00000
     65      -7.1421      2.00000
     66      -7.1283      2.00000
     67      -7.0777      2.00000
     68      -7.0557      2.00000
     69      -6.7837      2.00000
     70      -6.7305      2.00000
     71      -6.6840      2.00000
     72      -6.6363      2.00000
     73      -6.5888      2.00000
     74      -6.5629      2.00000
     75      -6.4222      2.00000
     76      -6.3954      2.00000
     77      -6.3061      2.00000
     78      -6.2466      2.00000
     79      -6.2127      2.00000
     80      -6.1390      2.00000
     81      -5.9829      2.00000
     82      -5.8491      2.00000
     83      -5.8428      2.00000
     84      -5.7270      2.00000
     85      -5.6897      2.00000
     86      -5.6157      2.00000
     87      -5.5824      2.00000
     88      -5.5569      2.00000
     89      -5.5082      2.00000
     90      -5.4914      2.00000
     91      -5.4290      2.00000
     92      -5.4171      2.00000
     93      -5.1946      2.00000
     94      -5.1609      2.00000
     95      -5.1482      2.00000
     96      -5.0741      2.00000
     97      -4.8654      2.00000
     98      -4.8114      2.00000
     99      -4.7859      2.00000
    100      -4.6902      2.00000
    101      -4.6797      2.00000
    102      -4.6268      2.00000
    103      -4.6243      2.00000
    104      -4.5689      2.00000
    105      -4.5654      2.00000
    106      -4.5119      2.00000
    107      -4.4952      2.00000
    108      -4.4378      2.00000
    109      -4.2511      2.00000
    110      -4.2291      2.00000
    111      -4.1597      2.00000
    112      -4.1437      2.00000
    113      -4.1034      2.00000
    114      -4.0451      2.00000
    115      -4.0240      2.00000
    116      -3.9784      2.00000
    117      -3.6308      2.00000
    118      -3.2887      2.00000
    119      -3.2718      2.00000
    120      -3.1073      2.00000
    121      -2.6449      2.00000
    122      -2.6422      2.00000
    123      -2.5923      2.00000
    124      -2.5399      2.00000
    125      -2.4782      2.00000
    126      -2.4321      2.00000
    127      -2.4009      2.00000
    128      -2.3960      2.00000
    129      -2.3098      2.00000
    130      -2.2709      2.00000
    131      -2.2414      2.00000
    132      -2.2004      2.00000
    133      -2.1940      2.00000
    134      -2.1642      2.00000
    135      -2.1448      2.00000
    136      -2.1201      2.00000
    137      -2.0770      2.00000
    138      -2.0137      2.00000
    139      -1.9758      2.00000
    140      -1.8605      2.00000
    141      -1.8551      2.00000
    142      -1.7266      2.00000
    143      -1.6653      2.00000
    144      -1.6594      2.00000
    145      -1.3644      2.00000
    146      -1.2938      2.00000
    147      -1.2856      2.00000
    148      -1.2707      2.00000
    149      -1.1886      2.00000
    150      -1.1796      2.00000
    151      -1.0915      2.00000
    152      -1.0399      2.00001
    153      -0.9920      2.00012
    154      -0.9056      2.00733
    155      -0.8504      2.03976
    156      -0.8217      2.06479
    157       3.6023      0.00000
    158       3.6732      0.00000
    159       3.7481      0.00000
    160       3.8148      0.00000
    161       3.8480      0.00000
    162       3.8712      0.00000
    163       3.9506      0.00000
    164       3.9857      0.00000
    165       4.0916      0.00000
    166       4.1527      0.00000
    167       4.2195      0.00000
    168       4.3334      0.00000
    169       4.8229      0.00000
    170       5.2865      0.00000
    171       5.2945      0.00000
    172       5.6483      0.00000
    173       6.0292      0.00000
    174       6.0913      0.00000
    175       6.2616      0.00000
    176       6.3023      0.00000
    177       6.5864      0.00000
    178       6.6037      0.00000
    179       6.7458      0.00000
    180       6.8538      0.00000
    181       6.9320      0.00000
    182       7.0511      0.00000
    183       7.1392      0.00000
    184       7.2961      0.00000
    185       7.4430      0.00000
    186       7.5842      0.00000
    187       7.6261      0.00000
    188       7.8731      0.00000
    189       7.9653      0.00000
    190       7.9949      0.00000
    191       8.1628      0.00000
    192       8.1974      0.00000
    193       8.3438      0.00000
    194       8.4213      0.00000
    195       8.4646      0.00000
    196       8.5280      0.00000
    197       8.6281      0.00000
    198       8.7003      0.00000
    199       8.7888      0.00000
    200       8.9013      0.00000
    201       9.0001      0.00000
    202       9.1228      0.00000
    203       9.1613      0.00000
    204       9.2230      0.00000
    205       9.2468      0.00000
    206       9.2967      0.00000
    207       9.3225      0.00000
    208       9.5382      0.00000
    209       9.6531      0.00000
    210       9.7155      0.00000
    211       9.9615      0.00000
    212      10.0211      0.00000
    213      10.0665      0.00000
    214      10.0992      0.00000
    215      10.1424      0.00000
    216      10.1590      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0177      2.00000
      2     -21.9943      2.00000
      3     -21.9667      2.00000
      4     -21.9531      2.00000
      5     -21.8782      2.00000
      6     -21.8763      2.00000
      7     -21.8423      2.00000
      8     -21.8355      2.00000
      9     -21.8123      2.00000
     10     -21.8013      2.00000
     11     -21.7853      2.00000
     12     -21.7757      2.00000
     13     -20.0351      2.00000
     14     -20.0328      2.00000
     15     -20.0320      2.00000
     16     -20.0163      2.00000
     17     -19.7789      2.00000
     18     -19.7498      2.00000
     19     -19.7007      2.00000
     20     -19.6832      2.00000
     21     -19.6028      2.00000
     22     -19.6018      2.00000
     23     -19.5470      2.00000
     24     -19.5453      2.00000
     25     -19.5061      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4640      2.00000
     29     -14.4660      2.00000
     30     -14.4650      2.00000
     31     -14.4639      2.00000
     32     -14.4553      2.00000
     33      -9.8343      2.00000
     34      -9.8054      2.00000
     35      -9.7557      2.00000
     36      -9.7159      2.00000
     37      -9.6374      2.00000
     38      -9.6254      2.00000
     39      -9.5852      2.00000
     40      -9.5591      2.00000
     41      -9.3836      2.00000
     42      -9.2984      2.00000
     43      -9.2661      2.00000
     44      -9.2203      2.00000
     45      -8.7157      2.00000
     46      -8.7065      2.00000
     47      -8.5822      2.00000
     48      -8.5760      2.00000
     49      -8.4096      2.00000
     50      -8.3575      2.00000
     51      -8.3012      2.00000
     52      -8.2694      2.00000
     53      -8.2071      2.00000
     54      -8.1343      2.00000
     55      -8.1047      2.00000
     56      -7.9865      2.00000
     57      -7.5386      2.00000
     58      -7.5195      2.00000
     59      -7.4927      2.00000
     60      -7.4697      2.00000
     61      -7.3986      2.00000
     62      -7.3757      2.00000
     63      -7.3632      2.00000
     64      -7.3447      2.00000
     65      -7.0976      2.00000
     66      -7.0907      2.00000
     67      -7.0705      2.00000
     68      -7.0469      2.00000
     69      -6.7525      2.00000
     70      -6.6881      2.00000
     71      -6.6780      2.00000
     72      -6.6447      2.00000
     73      -6.5746      2.00000
     74      -6.5545      2.00000
     75      -6.4766      2.00000
     76      -6.4296      2.00000
     77      -6.3225      2.00000
     78      -6.3090      2.00000
     79      -6.2453      2.00000
     80      -6.2016      2.00000
     81      -5.9886      2.00000
     82      -5.9265      2.00000
     83      -5.8109      2.00000
     84      -5.7786      2.00000
     85      -5.6409      2.00000
     86      -5.6085      2.00000
     87      -5.5742      2.00000
     88      -5.5400      2.00000
     89      -5.5032      2.00000
     90      -5.4850      2.00000
     91      -5.4168      2.00000
     92      -5.3654      2.00000
     93      -5.2234      2.00000
     94      -5.1642      2.00000
     95      -5.1188      2.00000
     96      -5.1039      2.00000
     97      -4.8879      2.00000
     98      -4.8300      2.00000
     99      -4.7766      2.00000
    100      -4.7384      2.00000
    101      -4.6969      2.00000
    102      -4.6697      2.00000
    103      -4.6254      2.00000
    104      -4.6132      2.00000
    105      -4.5838      2.00000
    106      -4.5141      2.00000
    107      -4.4629      2.00000
    108      -4.4264      2.00000
    109      -4.2663      2.00000
    110      -4.2486      2.00000
    111      -4.2412      2.00000
    112      -4.2168      2.00000
    113      -4.1149      2.00000
    114      -4.0411      2.00000
    115      -4.0114      2.00000
    116      -3.8820      2.00000
    117      -3.3346      2.00000
    118      -3.1311      2.00000
    119      -2.9355      2.00000
    120      -2.8814      2.00000
    121      -2.8047      2.00000
    122      -2.7643      2.00000
    123      -2.6231      2.00000
    124      -2.5360      2.00000
    125      -2.4786      2.00000
    126      -2.4233      2.00000
    127      -2.3663      2.00000
    128      -2.3340      2.00000
    129      -2.2979      2.00000
    130      -2.2732      2.00000
    131      -2.2435      2.00000
    132      -2.2124      2.00000
    133      -2.1746      2.00000
    134      -2.1130      2.00000
    135      -2.0785      2.00000
    136      -2.0486      2.00000
    137      -2.0135      2.00000
    138      -1.9908      2.00000
    139      -1.9612      2.00000
    140      -1.9291      2.00000
    141      -1.8615      2.00000
    142      -1.8008      2.00000
    143      -1.7551      2.00000
    144      -1.7388      2.00000
    145      -1.4823      2.00000
    146      -1.4484      2.00000
    147      -1.3475      2.00000
    148      -1.2885      2.00000
    149      -1.2336      2.00000
    150      -1.1690      2.00000
    151      -1.1342      2.00000
    152      -1.1047      2.00000
    153      -0.9559      2.00080
    154      -0.8913      2.01231
    155      -0.8303      2.05809
    156      -0.7746      2.02662
    157       3.5953      0.00000
    158       3.6401      0.00000
    159       3.7017      0.00000
    160       3.7616      0.00000
    161       3.8256      0.00000
    162       3.8749      0.00000
    163       3.9049      0.00000
    164       3.9477      0.00000
    165       4.1305      0.00000
    166       4.2146      0.00000
    167       4.2620      0.00000
    168       4.3310      0.00000
    169       5.0676      0.00000
    170       5.4350      0.00000
    171       5.5032      0.00000
    172       5.7111      0.00000
    173       5.8463      0.00000
    174       5.9912      0.00000
    175       6.0462      0.00000
    176       6.1660      0.00000
    177       6.3444      0.00000
    178       6.3967      0.00000
    179       6.4609      0.00000
    180       6.6039      0.00000
    181       7.0554      0.00000
    182       7.1064      0.00000
    183       7.2673      0.00000
    184       7.3403      0.00000
    185       7.6648      0.00000
    186       7.7633      0.00000
    187       7.8533      0.00000
    188       7.9516      0.00000
    189       8.0361      0.00000
    190       8.0694      0.00000
    191       8.1405      0.00000
    192       8.2206      0.00000
    193       8.3395      0.00000
    194       8.3684      0.00000
    195       8.4280      0.00000
    196       8.4789      0.00000
    197       8.6120      0.00000
    198       8.6631      0.00000
    199       8.8274      0.00000
    200       8.9409      0.00000
    201       9.0511      0.00000
    202       9.1141      0.00000
    203       9.1665      0.00000
    204       9.2737      0.00000
    205       9.3037      0.00000
    206       9.4109      0.00000
    207       9.5108      0.00000
    208       9.5693      0.00000
    209       9.6611      0.00000
    210       9.7432      0.00000
    211       9.8148      0.00000
    212       9.8996      0.00000
    213       9.9861      0.00000
    214      10.0330      0.00000
    215      10.1087      0.00000
    216      10.1498      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0394      2.00000
      2     -22.0125      2.00000
      3     -21.9336      2.00000
      4     -21.9316      2.00000
      5     -21.9003      2.00000
      6     -21.8938      2.00000
      7     -21.8300      2.00000
      8     -21.8236      2.00000
      9     -21.8065      2.00000
     10     -21.7993      2.00000
     11     -21.7888      2.00000
     12     -21.7740      2.00000
     13     -20.0357      2.00000
     14     -20.0328      2.00000
     15     -20.0321      2.00000
     16     -20.0164      2.00000
     17     -19.8136      2.00000
     18     -19.7789      2.00000
     19     -19.6557      2.00000
     20     -19.6470      2.00000
     21     -19.6378      2.00000
     22     -19.6330      2.00000
     23     -19.5343      2.00000
     24     -19.5314      2.00000
     25     -19.4985      2.00000
     26     -19.4781      2.00000
     27     -19.4731      2.00000
     28     -19.4712      2.00000
     29     -14.4671      2.00000
     30     -14.4654      2.00000
     31     -14.4632      2.00000
     32     -14.4551      2.00000
     33      -9.8449      2.00000
     34      -9.7944      2.00000
     35      -9.7733      2.00000
     36      -9.7058      2.00000
     37      -9.6737      2.00000
     38      -9.6375      2.00000
     39      -9.5736      2.00000
     40      -9.5263      2.00000
     41      -9.4221      2.00000
     42      -9.2915      2.00000
     43      -9.2446      2.00000
     44      -9.2040      2.00000
     45      -8.7063      2.00000
     46      -8.6955      2.00000
     47      -8.5774      2.00000
     48      -8.5731      2.00000
     49      -8.4441      2.00000
     50      -8.4267      2.00000
     51      -8.2634      2.00000
     52      -8.2523      2.00000
     53      -8.2032      2.00000
     54      -8.1784      2.00000
     55      -8.0528      2.00000
     56      -7.9369      2.00000
     57      -7.5541      2.00000
     58      -7.5184      2.00000
     59      -7.4888      2.00000
     60      -7.4620      2.00000
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     62      -7.3792      2.00000
     63      -7.3586      2.00000
     64      -7.3424      2.00000
     65      -7.1009      2.00000
     66      -7.0974      2.00000
     67      -7.0725      2.00000
     68      -7.0354      2.00000
     69      -6.7312      2.00000
     70      -6.6752      2.00000
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     75      -6.4890      2.00000
     76      -6.4868      2.00000
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     78      -6.3008      2.00000
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     80      -6.2183      2.00000
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     90      -5.4608      2.00000
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    117      -3.4909      2.00000
    118      -3.2130      2.00000
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    120      -2.9920      2.00000
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    122      -2.6130      2.00000
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    128      -2.3030      2.00000
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    130      -2.2638      2.00000
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    132      -2.1939      2.00000
    133      -2.1837      2.00000
    134      -2.1649      2.00000
    135      -2.1170      2.00000
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    139      -1.9467      2.00000
    140      -1.9214      2.00000
    141      -1.8357      2.00000
    142      -1.8181      2.00000
    143      -1.7750      2.00000
    144      -1.7220      2.00000
    145      -1.4764      2.00000
    146      -1.4473      2.00000
    147      -1.2750      2.00000
    148      -1.2669      2.00000
    149      -1.1788      2.00000
    150      -1.1453      2.00000
    151      -1.0647      2.00000
    152      -1.0281      2.00001
    153      -1.0065      2.00005
    154      -0.8852      2.01510
    155      -0.8640      2.02844
    156      -0.8226      2.06414
    157       3.5480      0.00000
    158       3.5726      0.00000
    159       3.7211      0.00000
    160       3.7603      0.00000
    161       3.8018      0.00000
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    165       4.1966      0.00000
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    168       4.3672      0.00000
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    170       5.3493      0.00000
    171       5.5830      0.00000
    172       5.7681      0.00000
    173       6.0288      0.00000
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    182       6.9759      0.00000
    183       7.1227      0.00000
    184       7.1967      0.00000
    185       7.6622      0.00000
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    211       9.8842      0.00000
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    213       9.9901      0.00000
    214      10.0885      0.00000
    215      10.1232      0.00000
    216      10.2159      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0176      2.00000
      2     -21.9944      2.00000
      3     -21.9667      2.00000
      4     -21.9530      2.00000
      5     -21.8784      2.00000
      6     -21.8760      2.00000
      7     -21.8428      2.00000
      8     -21.8351      2.00000
      9     -21.8121      2.00000
     10     -21.8013      2.00000
     11     -21.7854      2.00000
     12     -21.7756      2.00000
     13     -20.0347      2.00000
     14     -20.0330      2.00000
     15     -20.0322      2.00000
     16     -20.0163      2.00000
     17     -19.7788      2.00000
     18     -19.7499      2.00000
     19     -19.7006      2.00000
     20     -19.6832      2.00000
     21     -19.6030      2.00000
     22     -19.6015      2.00000
     23     -19.5475      2.00000
     24     -19.5449      2.00000
     25     -19.5058      2.00000
     26     -19.5010      2.00000
     27     -19.4687      2.00000
     28     -19.4640      2.00000
     29     -14.4660      2.00000
     30     -14.4649      2.00000
     31     -14.4640      2.00000
     32     -14.4553      2.00000
     33      -9.8352      2.00000
     34      -9.8052      2.00000
     35      -9.7546      2.00000
     36      -9.7152      2.00000
     37      -9.6377      2.00000
     38      -9.6262      2.00000
     39      -9.5853      2.00000
     40      -9.5586      2.00000
     41      -9.3847      2.00000
     42      -9.2983      2.00000
     43      -9.2653      2.00000
     44      -9.2205      2.00000
     45      -8.7152      2.00000
     46      -8.7066      2.00000
     47      -8.5824      2.00000
     48      -8.5764      2.00000
     49      -8.4106      2.00000
     50      -8.3540      2.00000
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     53      -8.2094      2.00000
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     55      -8.1108      2.00000
     56      -7.9861      2.00000
     57      -7.5386      2.00000
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     59      -7.4930      2.00000
     60      -7.4696      2.00000
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     63      -7.3630      2.00000
     64      -7.3449      2.00000
     65      -7.0946      2.00000
     66      -7.0901      2.00000
     67      -7.0759      2.00000
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     69      -6.7527      2.00000
     70      -6.6882      2.00000
     71      -6.6778      2.00000
     72      -6.6447      2.00000
     73      -6.5743      2.00000
     74      -6.5547      2.00000
     75      -6.4767      2.00000
     76      -6.4295      2.00000
     77      -6.3223      2.00000
     78      -6.3094      2.00000
     79      -6.2448      2.00000
     80      -6.2019      2.00000
     81      -5.9884      2.00000
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     84      -5.7786      2.00000
     85      -5.6411      2.00000
     86      -5.6083      2.00000
     87      -5.5740      2.00000
     88      -5.5399      2.00000
     89      -5.5033      2.00000
     90      -5.4849      2.00000
     91      -5.4168      2.00000
     92      -5.3655      2.00000
     93      -5.2237      2.00000
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     95      -5.1184      2.00000
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     97      -4.8881      2.00000
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     99      -4.7764      2.00000
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    153      -0.9558      2.00081
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    157       3.5952      0.00000
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    213       9.9849      0.00000
    214      10.0330      0.00000
    215      10.1082      0.00000
    216      10.1509      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0175      2.00000
      2     -21.9946      2.00000
      3     -21.9664      2.00000
      4     -21.9533      2.00000
      5     -21.8780      2.00000
      6     -21.8763      2.00000
      7     -21.8428      2.00000
      8     -21.8355      2.00000
      9     -21.8120      2.00000
     10     -21.8013      2.00000
     11     -21.7850      2.00000
     12     -21.7759      2.00000
     13     -20.0348      2.00000
     14     -20.0332      2.00000
     15     -20.0321      2.00000
     16     -20.0162      2.00000
     17     -19.7786      2.00000
     18     -19.7502      2.00000
     19     -19.7002      2.00000
     20     -19.6836      2.00000
     21     -19.6027      2.00000
     22     -19.6015      2.00000
     23     -19.5476      2.00000
     24     -19.5450      2.00000
     25     -19.5062      2.00000
     26     -19.5007      2.00000
     27     -19.4687      2.00000
     28     -19.4640      2.00000
     29     -14.4660      2.00000
     30     -14.4649      2.00000
     31     -14.4640      2.00000
     32     -14.4553      2.00000
     33      -9.8354      2.00000
     34      -9.8048      2.00000
     35      -9.7550      2.00000
     36      -9.7154      2.00000
     37      -9.6374      2.00000
     38      -9.6263      2.00000
     39      -9.5848      2.00000
     40      -9.5591      2.00000
     41      -9.3847      2.00000
     42      -9.2987      2.00000
     43      -9.2652      2.00000
     44      -9.2202      2.00000
     45      -8.7181      2.00000
     46      -8.7037      2.00000
     47      -8.5847      2.00000
     48      -8.5738      2.00000
     49      -8.4089      2.00000
     50      -8.3599      2.00000
     51      -8.2966      2.00000
     52      -8.2741      2.00000
     53      -8.2003      2.00000
     54      -8.1342      2.00000
     55      -8.1124      2.00000
     56      -7.9839      2.00000
     57      -7.5386      2.00000
     58      -7.5194      2.00000
     59      -7.4927      2.00000
     60      -7.4697      2.00000
     61      -7.3988      2.00000
     62      -7.3757      2.00000
     63      -7.3630      2.00000
     64      -7.3445      2.00000
     65      -7.0967      2.00000
     66      -7.0892      2.00000
     67      -7.0759      2.00000
     68      -7.0438      2.00000
     69      -6.7523      2.00000
     70      -6.6887      2.00000
     71      -6.6779      2.00000
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     73      -6.5744      2.00000
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     75      -6.4765      2.00000
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     77      -6.3225      2.00000
     78      -6.3085      2.00000
     79      -6.2452      2.00000
     80      -6.2019      2.00000
     81      -5.9885      2.00000
     82      -5.9264      2.00000
     83      -5.8111      2.00000
     84      -5.7784      2.00000
     85      -5.6410      2.00000
     86      -5.6088      2.00000
     87      -5.5739      2.00000
     88      -5.5397      2.00000
     89      -5.5036      2.00000
     90      -5.4849      2.00000
     91      -5.4171      2.00000
     92      -5.3654      2.00000
     93      -5.2229      2.00000
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     95      -5.1188      2.00000
     96      -5.1044      2.00000
     97      -4.8884      2.00000
     98      -4.8301      2.00000
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    157       3.5952      0.00000
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    190       8.0697      0.00000
    191       8.1405      0.00000
    192       8.2218      0.00000
    193       8.3409      0.00000
    194       8.3679      0.00000
    195       8.4282      0.00000
    196       8.4781      0.00000
    197       8.6112      0.00000
    198       8.6629      0.00000
    199       8.8255      0.00000
    200       8.9432      0.00000
    201       9.0510      0.00000
    202       9.1133      0.00000
    203       9.1677      0.00000
    204       9.2729      0.00000
    205       9.3032      0.00000
    206       9.4119      0.00000
    207       9.5076      0.00000
    208       9.5713      0.00000
    209       9.6615      0.00000
    210       9.7461      0.00000
    211       9.8147      0.00000
    212       9.8994      0.00000
    213       9.9862      0.00000
    214      10.0332      0.00000
    215      10.1078      0.00000
    216      10.1510      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.579   0.078   0.000   0.657
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.754   0.000   3.970
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.938 131.259  39.663 249.860

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.54: real time    7.54
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.85488 -2965.52335 -3819.13608     0.13087     0.10047    -0.20927
  Hartree  3196.40195  3660.76966  3275.11823     0.03303     0.02995    -0.00452
  E(xc)   -1437.38340 -1434.98572 -1436.86077    -0.00006    -0.00021     0.00049
  Local   -3194.96388 -4499.33412 -3309.57577    -0.13497    -0.10160     0.11114
  n-local  -948.31714  -979.38151  -965.21236    -0.00128    -0.00420     0.01208
  augment   313.69104   319.29761   317.86351    -0.00074     0.00011     0.00058
  Kinetic  5260.99259  5254.15798  5293.33491    -0.00813    -0.00967     0.00784
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.76000     0.19429     0.72541     0.01873     0.01484    -0.08166
  in kB       1.59349     0.40736     1.52096     0.03926     0.03112    -0.17121
  external pressure =        1.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.107E-03 -.996E-03 0.129E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.448E-03 -.149E-03 -.910E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.468E-03 -.197E-04 0.866E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.195E-03 0.225E-03 -.824E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.133E-02 0.633E-03 0.131E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.245E-04 0.105E-03 -.711E-03
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.752E-04 0.156E-03 0.103E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.163E-03 -.179E-03 -.857E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.300E-03 0.127E-03 -.770E-04
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.232E-03 0.213E-03 -.149E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.300E-03 0.424E-04 -.346E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.297E-03 -.118E-03 -.321E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.320E-03 -.990E-04 -.251E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.135E-03 0.325E-03 0.191E-05
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.435E-03 -.141E-04 -.159E-03
   0.642E+02 -.752E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.104E-02 0.382E-03 -.150E-03
   -.820E+02 -.160E+03 -.483E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.163E-03 0.115E-03 0.126E-02
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.665E-04 0.311E-04 -.130E-02
   -.819E+02 0.160E+03 -.484E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.593E-04 0.626E-04 0.113E-02
   0.820E+02 -.160E+03 -.483E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.131E-03 -.518E-04 -.122E-02
   0.992E+01 -.161E+03 0.413E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.339E+02   -.337E-03 -.136E-03 0.634E-03
   -.996E+01 0.161E+03 0.414E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   0.217E-03 -.123E-04 -.846E-03
   0.996E+01 0.161E+03 0.414E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   0.148E-04 0.250E-03 0.921E-03
   -.995E+01 -.161E+03 0.414E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   -.177E-03 -.166E-03 -.104E-02
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.130E-03 -.100E-03 0.725E-03
   0.587E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.974E-04 -.118E-03 -.389E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.326E-03 0.570E-04 0.483E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.174E-03 -.957E-05 -.416E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.301E+01 0.343E+01 -.637E+01   0.303E-03 0.571E-04 0.134E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.210E-03 0.131E-03 -.341E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.440E-03 0.512E-04 0.240E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.355E-04 -.188E-03 -.206E-03
   -.271E+02 0.110E+03 -.468E+01   0.274E+02 -.118E+03 0.453E+01   -.290E+00 0.777E+01 0.151E+00   -.512E-04 -.132E-03 0.751E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   0.428E-04 -.198E-04 -.807E-03
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.290E+00 -.777E+01 0.151E+00   0.482E-04 0.229E-03 0.824E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   -.346E-04 -.418E-05 -.824E-03
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.701E-05 0.659E-04 0.110E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.534E-04 -.190E-04 -.844E-04
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   -.145E-03 -.227E-06 0.404E-04
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.866E-04 -.540E-04 -.435E-04
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.969E-04 0.649E-04 0.164E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.398E-04 0.396E-05 -.161E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.109E-03 -.224E-04 0.176E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.451E-04 -.243E-04 -.926E-04
   -.710E+01 0.548E+02 -.743E+00   0.741E+01 -.604E+02 0.645E+00   -.312E+00 0.569E+01 0.947E-01   -.211E-04 0.633E-05 0.235E-03
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   0.983E-05 -.644E-06 -.206E-03
   -.709E+01 -.548E+02 -.745E+00   0.740E+01 0.605E+02 0.647E+00   -.312E+00 -.569E+01 0.947E-01   0.163E-04 0.113E-03 0.294E-03
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   -.109E-04 0.723E-05 -.193E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.337E+02 -.260E+02   -.511E+00 -.593E+01 0.257E+01   -.251E-04 -.633E-04 0.514E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.367E-05 0.299E-04 -.205E-03
   -.117E+02 0.278E+02 0.234E+02   0.123E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.236E-04 -.501E-04 0.203E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.902E-05 0.609E-05 -.211E-03
   0.361E+01 0.243E+02 0.304E+02   -.289E+01 -.290E+02 -.352E+02   -.729E+00 0.464E+01 0.479E+01   -.792E-04 0.153E-03 0.438E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.443E-05 -.226E-04 -.160E-03
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.174E-04 -.296E-04 0.258E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.105E-04 0.696E-06 -.184E-03
   -.387E+02 0.661E+00 -.185E+02   0.432E+02 -.161E+01 0.228E+02   -.466E+01 0.970E+00 -.446E+01   0.359E-03 -.293E-03 0.247E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.212E-04 0.112E-04 -.185E-03
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.686E-04 0.735E-05 0.120E-03
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.534E-04 -.344E-05 -.222E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.427E+02 0.321E+02   0.831E+00 -.615E+01 -.346E+01   -.162E-03 0.169E-04 0.112E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.844E-05 0.356E-04 -.270E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.250E-04 -.289E-04 0.996E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.112E-05 0.504E-05 -.132E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.436E+00 0.528E+01 -.467E+01   -.403E-04 -.179E-03 0.139E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.712E-05 0.722E-05 -.226E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.332E-04 0.637E-04 0.950E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.121E-04 -.223E-05 -.113E-03
   -.512E+02 0.455E+00 0.458E+02   0.563E+02 -.295E-01 -.486E+02   -.495E+01 -.445E+00 0.286E+01   -.901E-03 -.238E-02 -.287E-02
   0.511E+02 -.347E+00 0.463E+02   -.561E+02 -.113E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.321E-04 0.137E-03 -.941E-03
   -.511E+02 -.347E+00 0.463E+02   0.561E+02 -.113E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   -.186E-03 -.843E-04 0.958E-03
   0.511E+02 0.347E+00 0.463E+02   -.561E+02 0.113E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.114E-04 -.171E-04 -.993E-03
   0.140E+03 0.201E+02 0.402E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.777E-03 -.579E-03 0.708E-04
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.300E-04 0.803E-04 -.119E-02
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.128E-03 0.671E-04 0.875E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.669E-04 -.398E-05 -.733E-03
   -.310E+02 0.555E+01 -.110E+01   0.304E+02 -.569E+01 0.978E+00   0.642E+00 0.146E+00 0.116E+00   0.973E-03 0.407E-03 0.109E-02
   0.310E+02 -.555E+01 -.114E+01   -.303E+02 0.570E+01 0.103E+01   -.649E+00 -.147E+00 0.112E+00   -.247E-03 -.422E-04 -.146E-02
   -.310E+02 -.555E+01 -.111E+01   0.303E+02 0.569E+01 0.995E+00   0.640E+00 -.145E+00 0.111E+00   -.927E-04 -.281E-03 0.775E-03
   0.310E+02 0.554E+01 -.110E+01   -.304E+02 -.569E+01 0.981E+00   -.641E+00 0.148E+00 0.118E+00   0.498E-03 0.703E-03 -.943E-03
 -----------------------------------------------------------------------------------------------
   -.432E-01 -.163E-01 -.869E+02   -.231E-12 -.407E-12 0.181E-12   0.427E-01 0.182E-01 0.868E+02   -.154E-03 -.151E-02 -.581E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.007276      0.001591      0.002442
      5.85174      4.41008      7.77832         0.008150     -0.000908      0.003033
      7.23227      0.58482      2.05292        -0.008707     -0.000174      0.002456
      1.49040      7.06570      7.77832         0.008611      0.000764      0.002356
      1.17849      1.78907      2.03720        -0.000825      0.005422      0.000809
      7.54419      5.86146      7.76259         0.001662     -0.006450      0.002927
      5.53982      2.03619      2.03720        -0.002331     -0.006387      0.003176
      3.18285      5.61433      7.76259         0.002464      0.006107      0.001787
      3.88750      5.58035      0.47905        -0.001399      0.001171     -0.001761
      4.83517      2.07017      6.20445         0.000554     -0.000923     -0.001224
      8.24884      5.89543      0.47905        -0.001529     -0.001378     -0.001012
      0.47384      1.75509      6.20445         0.005602      0.002549      0.000284
      2.19921      7.04183      0.44383         0.003248     -0.000452     -0.001279
      6.52346      0.60869      6.16923        -0.003345      0.000577     -0.000614
      6.56055      4.43396      0.44383         0.002854      0.000195     -0.000514
      2.16213      3.21657      6.16923         0.002881      0.003811     -0.005151
      4.95944      4.93485      3.06032         0.001865     -0.004797     -0.004903
      3.76324      2.71567      8.78572        -0.002208      0.004339     -0.006869
      0.59810      6.54093      3.06032         0.001883      0.006834     -0.006151
      8.12457      1.10959      8.78572        -0.001893     -0.004370     -0.006161
      4.40000      4.87738      5.22096        -0.000851     -0.006195      0.002728
      4.32268      2.77314     10.94636        -0.000023      0.006321      0.002077
      0.03866      6.59841      5.22096        -0.000271      0.006624      0.003828
      8.68401      1.05212     10.94636         0.000123     -0.006307      0.001491
      2.37244      2.12406      1.73943         0.012936     -0.017582     -0.014094
      6.35023      5.52646      7.46483        -0.014104      0.016412     -0.013792
      6.73378      1.70120      1.73943         0.015225      0.016201     -0.013926
      1.98889      5.94933      7.46483        -0.014978     -0.016156     -0.014177
      2.81168      6.04831      0.95156        -0.005889     -0.007152      0.013702
      5.91099      1.60222      6.67695         0.006028      0.007052      0.013087
      7.17302      5.42748      0.95156        -0.005069      0.007421      0.013377
      1.54966      2.22304      6.67695        -0.002698     -0.012390      0.011025
      4.70718      4.30298      4.13649        -0.000257      0.014738      0.003817
      4.01549      3.34754      9.86189         0.000962     -0.014354      0.005806
      0.34584      7.17281      4.13649        -0.000590     -0.014689      0.004292
      8.37683      0.47772      9.86189         0.000827      0.014468      0.005382
      2.98832      1.39735      1.17067        -0.000760      0.002196      0.000926
      5.73435      6.25318      6.89606         0.001026     -0.002184      0.001060
      7.34966      2.42791      1.17067        -0.000986     -0.002220      0.001177
      1.37301      5.22261      6.89606         0.000752      0.002426      0.000970
      2.37727      5.57205      1.85315         0.000129      0.001135     -0.000525
      6.34540      2.07847      7.57855        -0.000317     -0.001115     -0.000548
      6.73861      5.90374      1.85315         0.000407     -0.001159     -0.000594
      1.98406      1.74679      7.57855         0.000203      0.002156     -0.000706
      4.76269      3.19589      4.11436        -0.000098      0.000810     -0.001277
      3.95998      4.45464      9.83976         0.000205     -0.000982     -0.001247
      0.40136      0.62937      4.11436        -0.000219     -0.000735     -0.001219
      8.32132      7.02115      9.83976         0.000176      0.000947     -0.001252
      0.71609      4.85159      3.46300        -0.004688     -0.001759     -0.000591
      8.00658      2.79893      9.18840         0.000734     -0.002425      0.001386
      5.07743      6.62420      3.46300        -0.000707     -0.002262      0.001383
      3.64524      1.02633      9.18840         0.000791      0.002324      0.001445
      0.74117      3.15247      3.13074        -0.006763      0.010998      0.008392
      7.98150      4.49805      8.85614         0.002785     -0.007470      0.007734
      5.10251      0.67279      3.13074        -0.002793     -0.007560      0.007781
      3.62016      6.97773      8.85614         0.002829      0.007558      0.007821
      1.39324      3.72703      4.60455        -0.145102      0.019085     -0.090757
      7.33694      3.92350     10.32994         0.002702     -0.002672     -0.006871
      5.74708      0.09823      4.60455        -0.002599     -0.002704     -0.006972
      2.97560      7.55229     10.32994         0.002649      0.002651     -0.006834
      7.95018      4.68042      4.99747         0.003923     -0.003969     -0.000908
      0.77249      2.97011     10.72287        -0.003622      0.003827     -0.001505
      3.58884      6.79537      4.99747         0.003531      0.003969     -0.001603
      5.13383      0.85515     10.72287        -0.003590     -0.003865     -0.001592
      8.13240      3.03149      5.17369        -0.001605      0.006498     -0.003158
      0.59027      4.61903     10.89909         0.000653     -0.006739     -0.003767
      3.77106      0.79377      5.17369        -0.000509     -0.006943     -0.003838
      4.95161      6.85675     10.89909         0.000644      0.006745     -0.003861
      0.63090      3.88174      3.88237         0.131050     -0.021427      0.080825
      8.09177      3.76879      9.60776        -0.009202      0.005288     -0.001387
      4.99224      7.59405      3.88237         0.009281      0.005298     -0.001510
      3.73043      0.05648      9.60776        -0.009281     -0.005301     -0.001277
      8.04581      3.79255      4.47702         0.014123     -0.006166      0.009557
      0.67686      3.85797     10.20242         0.010532      0.004101      0.003457
      3.68447      0.03271      4.47702        -0.010524      0.004179      0.003635
      5.03820      7.61781     10.20242         0.010631     -0.004108      0.003123
      4.72373      3.82033      1.26521         0.000495      0.000469     -0.001801
      3.99894      3.83020      6.99060         0.001360     -0.000117     -0.000455
      0.36239      0.00493      1.26521         0.000918     -0.000601     -0.000599
      8.36028      7.64559      6.99060        -0.000798     -0.000110     -0.002277
 -----------------------------------------------------------------------------------
    total drift:                               -0.000646      0.000460     -0.157200


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62136543 eV

  energy  without entropy=     -482.63864519  energy(sigma->0) =     -482.62712535

 d Force = 0.2746784E-04[-0.103E-02, 0.108E-02]  d Energy = 0.1302454E-04 0.144E-04
 d Force = 0.6288775E-01[ 0.597E-01, 0.661E-01]  d Ewald  = 0.6288723E-01 0.517E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  49/ 66
  Displacement:        1/  2
  Total:              97/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.03: real time    0.02
    ORTHCH:  cpu time    0.92: real time    0.92
     LOOP+:  cpu time   41.65: real time   43.55


----------------------------------------- Iteration   99(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    5.14: real time    5.14
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.23: real time    5.24

 eigenvalue-minimisations  :  4296
 total energy-change (2. order) :-0.8427516E-04  (-0.4570245E-02)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5879181 magnetization 

 Broyden mixing:
  rms(total) = 0.10711E-01    rms(broyden)= 0.10706E-01
  rms(prec ) = 0.11960E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.77712191
  -Hartree energ DENC   =    -10132.59247877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33954225
  PAW double counting   =     28140.00549117   -28901.14435090
  entropy T*S    EENTRO =         0.01720479
  eigenvalues    EBANDS =     -2544.85893481
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62144971 eV

  energy without entropy =     -482.63865450  energy(sigma->0) =     -482.62718464


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   99(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.52: real time    5.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.60: real time    5.61

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.3624251E-04  (-0.7978814E-04)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5876649 magnetization 

 Broyden mixing:
  rms(total) = 0.59187E-02    rms(broyden)= 0.59170E-02
  rms(prec ) = 0.65703E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6860
  1.6860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.77712191
  -Hartree energ DENC   =    -10132.70420447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34637958
  PAW double counting   =     28141.72142611   -28902.86260673
  entropy T*S    EENTRO =         0.01720610
  eigenvalues    EBANDS =     -2544.75169062
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62141347 eV

  energy without entropy =     -482.63861957  energy(sigma->0) =     -482.62714884


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   99(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.43: real time    5.44
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.51: real time    5.52

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.1477561E-04  (-0.1593562E-04)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5873823 magnetization 

 Broyden mixing:
  rms(total) = 0.19862E-02    rms(broyden)= 0.19849E-02
  rms(prec ) = 0.22780E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4861
  0.9981  1.9741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.77712191
  -Hartree energ DENC   =    -10132.77754324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35086796
  PAW double counting   =     28143.11277351   -28904.25642053
  entropy T*S    EENTRO =         0.01721526
  eigenvalues    EBANDS =     -2544.68036821
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62139869 eV

  energy without entropy =     -482.63861395  energy(sigma->0) =     -482.62713711


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   99(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.64: real time    5.65
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.72: real time    5.74

 eigenvalue-minimisations  :  4776
 total energy-change (2. order) : 0.1542874E-05  (-0.2024756E-05)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5874398 magnetization 

 Broyden mixing:
  rms(total) = 0.10205E-02    rms(broyden)= 0.10203E-02
  rms(prec ) = 0.11196E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5361
  2.4054  1.1014  1.1014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.77712191
  -Hartree energ DENC   =    -10132.76313096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35009203
  PAW double counting   =     28143.43624301   -28904.57870427
  entropy T*S    EENTRO =         0.01721210
  eigenvalues    EBANDS =     -2544.69518562
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62139715 eV

  energy without entropy =     -482.63860925  energy(sigma->0) =     -482.62713452


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   99(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.01: real time    6.01
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.04: real time    6.06

 eigenvalue-minimisations  :  4944
 total energy-change (2. order) :-0.7062235E-06  (-0.5389787E-06)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5874398 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.77712191
  -Hartree energ DENC   =    -10132.76362197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35009460
  PAW double counting   =     28143.72280765   -28904.86528614
  entropy T*S    EENTRO =         0.01720678
  eigenvalues    EBANDS =     -2544.69467533
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62139786 eV

  energy without entropy =     -482.63860464  energy(sigma->0) =     -482.62713345


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8692
   2-  1s   -505.8694
   3-  1s   -505.8692
   4-  1s   -505.8691
   5-  1s   -506.0277
   6-  1s   -506.0272
   7-  1s   -506.0268
   8-  1s   -506.0266
   9-  1s   -506.0319
  10-  1s   -506.0317
  11-  1s   -506.0321
  12-  1s   -506.0308
  13-  1s   -506.1470
  14-  1s   -506.1469
  15-  1s   -506.1469
  16-  1s   -506.1421
  17-  1s   -505.9733
  18-  1s   -505.9736
  19-  1s   -505.9755
  20-  1s   -505.9739
  21-  1s   -505.9152
  22-  1s   -505.9162
  23-  1s   -505.9171
  24-  1s   -505.9164
  25-  1s   -267.2577
  26-  1s   -267.2574
  27-  1s   -267.2574
  28-  1s   -267.2570
  29-  1s   -267.3743
  30-  1s   -267.3739
  31-  1s   -267.3743
  32-  1s   -267.3712
  33-  1s   -267.2742
  34-  1s   -267.2749
  35-  1s   -267.2762
  36-  1s   -267.2751
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3135
  70-  1s   -378.3144
  71-  1s   -378.3142
  72-  1s   -378.3143
  73-  1s   -376.6135
  74-  1s   -376.6140
  75-  1s   -376.6138
  76-  1s   -376.6140
  77-  1s  -9518.5425  2s  -1151.9866  2p   -997.6368  3s   -123.5712  3p    -77.7686
     
  78-  1s  -9518.5428  2s  -1151.9868  2p   -997.6371  3s   -123.5711  3p    -77.7684
     
  79-  1s  -9518.5430  2s  -1151.9871  2p   -997.6373  3s   -123.5716  3p    -77.7690
     
  80-  1s  -9518.5437  2s  -1151.9878  2p   -997.6380  3s   -123.5720  3p    -77.7693
     

 E-fermi :  -0.6833     XC(G=0):  -8.6683     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0692      2.00000
      2     -22.0255      2.00000
      3     -21.9414      2.00000
      4     -21.9391      2.00000
      5     -21.8683      2.00000
      6     -21.8675      2.00000
      7     -21.8351      2.00000
      8     -21.8231      2.00000
      9     -21.8086      2.00000
     10     -21.7901      2.00000
     11     -21.7843      2.00000
     12     -21.7673      2.00000
     13     -20.0518      2.00000
     14     -20.0383      2.00000
     15     -20.0330      2.00000
     16     -20.0314      2.00000
     17     -19.8455      2.00000
     18     -19.7945      2.00000
     19     -19.6580      2.00000
     20     -19.6534      2.00000
     21     -19.5992      2.00000
     22     -19.5810      2.00000
     23     -19.5561      2.00000
     24     -19.5425      2.00000
     25     -19.5183      2.00000
     26     -19.4684      2.00000
     27     -19.4674      2.00000
     28     -19.4651      2.00000
     29     -14.4748      2.00000
     30     -14.4688      2.00000
     31     -14.4635      2.00000
     32     -14.4612      2.00000
     33      -9.9376      2.00000
     34      -9.8835      2.00000
     35      -9.8641      2.00000
     36      -9.8059      2.00000
     37      -9.7418      2.00000
     38      -9.6712      2.00000
     39      -9.5969      2.00000
     40      -9.5912      2.00000
     41      -9.2707      2.00000
     42      -9.1526      2.00000
     43      -9.1300      2.00000
     44      -9.0391      2.00000
     45      -8.6009      2.00000
     46      -8.5976      2.00000
     47      -8.5927      2.00000
     48      -8.5722      2.00000
     49      -8.5246      2.00000
     50      -8.5227      2.00000
     51      -8.2723      2.00000
     52      -8.2500      2.00000
     53      -8.2363      2.00000
     54      -8.2268      2.00000
     55      -7.8157      2.00000
     56      -7.6449      2.00000
     57      -7.6277      2.00000
     58      -7.6087      2.00000
     59      -7.5385      2.00000
     60      -7.4427      2.00000
     61      -7.4295      2.00000
     62      -7.4200      2.00000
     63      -7.3521      2.00000
     64      -7.3361      2.00000
     65      -7.1540      2.00000
     66      -7.1375      2.00000
     67      -7.1304      2.00000
     68      -7.0497      2.00000
     69      -6.8062      2.00000
     70      -6.7699      2.00000
     71      -6.7398      2.00000
     72      -6.7287      2.00000
     73      -6.6532      2.00000
     74      -6.5495      2.00000
     75      -6.4862      2.00000
     76      -6.3977      2.00000
     77      -6.2658      2.00000
     78      -6.2070      2.00000
     79      -6.1103      2.00000
     80      -6.0828      2.00000
     81      -6.0535      2.00000
     82      -5.9079      2.00000
     83      -5.7574      2.00000
     84      -5.7160      2.00000
     85      -5.6814      2.00000
     86      -5.5980      2.00000
     87      -5.5751      2.00000
     88      -5.5550      2.00000
     89      -5.4951      2.00000
     90      -5.4482      2.00000
     91      -5.4178      2.00000
     92      -5.4024      2.00000
     93      -5.3018      2.00000
     94      -5.2343      2.00000
     95      -5.1432      2.00000
     96      -5.0661      2.00000
     97      -4.9865      2.00000
     98      -4.9594      2.00000
     99      -4.8247      2.00000
    100      -4.7697      2.00000
    101      -4.7548      2.00000
    102      -4.6330      2.00000
    103      -4.5851      2.00000
    104      -4.5691      2.00000
    105      -4.5181      2.00000
    106      -4.4819      2.00000
    107      -4.4392      2.00000
    108      -4.4190      2.00000
    109      -4.2604      2.00000
    110      -4.2430      2.00000
    111      -4.2036      2.00000
    112      -4.1355      2.00000
    113      -4.0994      2.00000
    114      -3.8959      2.00000
    115      -3.7721      2.00000
    116      -3.7670      2.00000
    117      -3.7463      2.00000
    118      -3.3497      2.00000
    119      -2.9819      2.00000
    120      -2.8442      2.00000
    121      -2.8104      2.00000
    122      -2.7216      2.00000
    123      -2.6721      2.00000
    124      -2.6623      2.00000
    125      -2.5898      2.00000
    126      -2.5051      2.00000
    127      -2.4761      2.00000
    128      -2.4435      2.00000
    129      -2.3611      2.00000
    130      -2.3131      2.00000
    131      -2.2923      2.00000
    132      -2.2894      2.00000
    133      -2.2026      2.00000
    134      -2.1680      2.00000
    135      -2.1075      2.00000
    136      -2.0873      2.00000
    137      -2.0758      2.00000
    138      -2.0559      2.00000
    139      -1.8705      2.00000
    140      -1.8644      2.00000
    141      -1.8265      2.00000
    142      -1.6529      2.00000
    143      -1.6410      2.00000
    144      -1.6305      2.00000
    145      -1.3527      2.00000
    146      -1.3063      2.00000
    147      -1.3055      2.00000
    148      -1.2426      2.00000
    149      -1.2416      2.00000
    150      -1.2144      2.00000
    151      -1.1648      2.00000
    152      -1.0576      2.00000
    153      -1.0280      2.00001
    154      -0.8156      2.06830
    155      -0.7468      1.87062
    156      -0.6972      1.23380
    157       3.5930      0.00000
    158       3.6317      0.00000
    159       3.6917      0.00000
    160       3.7630      0.00000
    161       3.7824      0.00000
    162       3.8891      0.00000
    163       4.0248      0.00000
    164       4.0737      0.00000
    165       4.1129      0.00000
    166       4.1258      0.00000
    167       4.2117      0.00000
    168       4.3918      0.00000
    169       4.6196      0.00000
    170       5.1043      0.00000
    171       5.7019      0.00000
    172       5.8627      0.00000
    173       6.0748      0.00000
    174       6.1392      0.00000
    175       6.3193      0.00000
    176       6.3980      0.00000
    177       6.5801      0.00000
    178       6.5966      0.00000
    179       6.7151      0.00000
    180       6.7672      0.00000
    181       6.8686      0.00000
    182       7.1131      0.00000
    183       7.1318      0.00000
    184       7.4117      0.00000
    185       7.4687      0.00000
    186       7.6087      0.00000
    187       7.7297      0.00000
    188       7.7432      0.00000
    189       7.8676      0.00000
    190       7.9214      0.00000
    191       8.0123      0.00000
    192       8.2311      0.00000
    193       8.2316      0.00000
    194       8.2667      0.00000
    195       8.3181      0.00000
    196       8.4381      0.00000
    197       8.5587      0.00000
    198       8.7077      0.00000
    199       8.7359      0.00000
    200       8.7658      0.00000
    201       8.9264      0.00000
    202       9.0895      0.00000
    203       9.2617      0.00000
    204       9.2757      0.00000
    205       9.2799      0.00000
    206       9.3804      0.00000
    207       9.4457      0.00000
    208       9.5965      0.00000
    209       9.7447      0.00000
    210       9.7475      0.00000
    211       9.7607      0.00000
    212       9.9072      0.00000
    213       9.9979      0.00000
    214      10.1730      0.00000
    215      10.1798      0.00000
    216      10.1922      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0430      2.00000
      2     -22.0043      2.00000
      3     -21.9825      2.00000
      4     -21.9599      2.00000
      5     -21.8561      2.00000
      6     -21.8536      2.00000
      7     -21.8359      2.00000
      8     -21.8296      2.00000
      9     -21.8071      2.00000
     10     -21.7997      2.00000
     11     -21.7817      2.00000
     12     -21.7717      2.00000
     13     -20.0510      2.00000
     14     -20.0368      2.00000
     15     -20.0337      2.00000
     16     -20.0323      2.00000
     17     -19.8034      2.00000
     18     -19.7597      2.00000
     19     -19.7124      2.00000
     20     -19.6903      2.00000
     21     -19.5782      2.00000
     22     -19.5606      2.00000
     23     -19.5500      2.00000
     24     -19.5419      2.00000
     25     -19.5153      2.00000
     26     -19.4889      2.00000
     27     -19.4733      2.00000
     28     -19.4719      2.00000
     29     -14.4737      2.00000
     30     -14.4668      2.00000
     31     -14.4644      2.00000
     32     -14.4629      2.00000
     33      -9.9215      2.00000
     34      -9.8915      2.00000
     35      -9.8389      2.00000
     36      -9.8103      2.00000
     37      -9.7194      2.00000
     38      -9.6567      2.00000
     39      -9.6427      2.00000
     40      -9.6177      2.00000
     41      -9.2397      2.00000
     42      -9.1820      2.00000
     43      -9.0571      2.00000
     44      -9.0248      2.00000
     45      -8.6137      2.00000
     46      -8.6043      2.00000
     47      -8.5896      2.00000
     48      -8.5793      2.00000
     49      -8.4783      2.00000
     50      -8.4208      2.00000
     51      -8.3067      2.00000
     52      -8.2634      2.00000
     53      -8.2457      2.00000
     54      -8.1954      2.00000
     55      -8.1132      2.00000
     56      -7.9645      2.00000
     57      -7.5913      2.00000
     58      -7.5271      2.00000
     59      -7.4519      2.00000
     60      -7.4186      2.00000
     61      -7.4183      2.00000
     62      -7.3911      2.00000
     63      -7.3869      2.00000
     64      -7.3547      2.00000
     65      -7.1447      2.00000
     66      -7.1304      2.00000
     67      -7.0811      2.00000
     68      -7.0589      2.00000
     69      -6.7839      2.00000
     70      -6.7302      2.00000
     71      -6.6840      2.00000
     72      -6.6359      2.00000
     73      -6.5888      2.00000
     74      -6.5631      2.00000
     75      -6.4225      2.00000
     76      -6.3956      2.00000
     77      -6.3062      2.00000
     78      -6.2466      2.00000
     79      -6.2125      2.00000
     80      -6.1385      2.00000
     81      -5.9827      2.00000
     82      -5.8487      2.00000
     83      -5.8425      2.00000
     84      -5.7268      2.00000
     85      -5.6903      2.00000
     86      -5.6159      2.00000
     87      -5.5826      2.00000
     88      -5.5565      2.00000
     89      -5.5080      2.00000
     90      -5.4912      2.00000
     91      -5.4290      2.00000
     92      -5.4173      2.00000
     93      -5.1950      2.00000
     94      -5.1616      2.00000
     95      -5.1485      2.00000
     96      -5.0748      2.00000
     97      -4.8649      2.00000
     98      -4.8110      2.00000
     99      -4.7858      2.00000
    100      -4.6898      2.00000
    101      -4.6792      2.00000
    102      -4.6263      2.00000
    103      -4.6241      2.00000
    104      -4.5684      2.00000
    105      -4.5650      2.00000
    106      -4.5114      2.00000
    107      -4.4948      2.00000
    108      -4.4374      2.00000
    109      -4.2505      2.00000
    110      -4.2287      2.00000
    111      -4.1594      2.00000
    112      -4.1436      2.00000
    113      -4.1036      2.00000
    114      -4.0447      2.00000
    115      -4.0236      2.00000
    116      -3.9782      2.00000
    117      -3.6303      2.00000
    118      -3.2884      2.00000
    119      -3.2714      2.00000
    120      -3.1070      2.00000
    121      -2.6447      2.00000
    122      -2.6420      2.00000
    123      -2.5921      2.00000
    124      -2.5395      2.00000
    125      -2.4775      2.00000
    126      -2.4317      2.00000
    127      -2.3996      2.00000
    128      -2.3952      2.00000
    129      -2.3094      2.00000
    130      -2.2702      2.00000
    131      -2.2413      2.00000
    132      -2.2004      2.00000
    133      -2.1936      2.00000
    134      -2.1638      2.00000
    135      -2.1443      2.00000
    136      -2.1195      2.00000
    137      -2.0770      2.00000
    138      -2.0132      2.00000
    139      -1.9753      2.00000
    140      -1.8601      2.00000
    141      -1.8552      2.00000
    142      -1.7258      2.00000
    143      -1.6656      2.00000
    144      -1.6591      2.00000
    145      -1.3642      2.00000
    146      -1.2941      2.00000
    147      -1.2856      2.00000
    148      -1.2706      2.00000
    149      -1.1886      2.00000
    150      -1.1800      2.00000
    151      -1.0919      2.00000
    152      -1.0399      2.00001
    153      -0.9928      2.00011
    154      -0.9056      2.00729
    155      -0.8504      2.03962
    156      -0.8220      2.06446
    157       3.6027      0.00000
    158       3.6735      0.00000
    159       3.7490      0.00000
    160       3.8153      0.00000
    161       3.8481      0.00000
    162       3.8717      0.00000
    163       3.9512      0.00000
    164       3.9865      0.00000
    165       4.0918      0.00000
    166       4.1528      0.00000
    167       4.2195      0.00000
    168       4.3335      0.00000
    169       4.8235      0.00000
    170       5.2874      0.00000
    171       5.2951      0.00000
    172       5.6500      0.00000
    173       6.0309      0.00000
    174       6.0927      0.00000
    175       6.2619      0.00000
    176       6.3018      0.00000
    177       6.5868      0.00000
    178       6.6037      0.00000
    179       6.7460      0.00000
    180       6.8543      0.00000
    181       6.9330      0.00000
    182       7.0521      0.00000
    183       7.1402      0.00000
    184       7.2961      0.00000
    185       7.4433      0.00000
    186       7.5844      0.00000
    187       7.6259      0.00000
    188       7.8730      0.00000
    189       7.9651      0.00000
    190       7.9946      0.00000
    191       8.1639      0.00000
    192       8.1968      0.00000
    193       8.3441      0.00000
    194       8.4223      0.00000
    195       8.4651      0.00000
    196       8.5285      0.00000
    197       8.6284      0.00000
    198       8.7019      0.00000
    199       8.7915      0.00000
    200       8.9056      0.00000
    201       9.0047      0.00000
    202       9.1246      0.00000
    203       9.1636      0.00000
    204       9.2267      0.00000
    205       9.2502      0.00000
    206       9.2973      0.00000
    207       9.3233      0.00000
    208       9.5386      0.00000
    209       9.6531      0.00000
    210       9.7191      0.00000
    211       9.9636      0.00000
    212      10.0218      0.00000
    213      10.0685      0.00000
    214      10.1002      0.00000
    215      10.1443      0.00000
    216      10.1598      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0385      2.00000
      2     -22.0113      2.00000
      3     -21.9324      2.00000
      4     -21.9303      2.00000
      5     -21.9004      2.00000
      6     -21.8936      2.00000
      7     -21.8300      2.00000
      8     -21.8237      2.00000
      9     -21.8067      2.00000
     10     -21.7994      2.00000
     11     -21.7889      2.00000
     12     -21.7740      2.00000
     13     -20.0495      2.00000
     14     -20.0353      2.00000
     15     -20.0322      2.00000
     16     -20.0318      2.00000
     17     -19.8126      2.00000
     18     -19.7776      2.00000
     19     -19.6551      2.00000
     20     -19.6457      2.00000
     21     -19.6371      2.00000
     22     -19.6327      2.00000
     23     -19.5343      2.00000
     24     -19.5312      2.00000
     25     -19.4986      2.00000
     26     -19.4782      2.00000
     27     -19.4732      2.00000
     28     -19.4712      2.00000
     29     -14.4736      2.00000
     30     -14.4668      2.00000
     31     -14.4643      2.00000
     32     -14.4629      2.00000
     33      -9.8458      2.00000
     34      -9.7949      2.00000
     35      -9.7738      2.00000
     36      -9.7054      2.00000
     37      -9.6745      2.00000
     38      -9.6388      2.00000
     39      -9.5738      2.00000
     40      -9.5265      2.00000
     41      -9.4234      2.00000
     42      -9.2922      2.00000
     43      -9.2452      2.00000
     44      -9.2043      2.00000
     45      -8.7084      2.00000
     46      -8.6979      2.00000
     47      -8.5795      2.00000
     48      -8.5758      2.00000
     49      -8.4457      2.00000
     50      -8.4315      2.00000
     51      -8.2765      2.00000
     52      -8.2592      2.00000
     53      -8.2142      2.00000
     54      -8.1874      2.00000
     55      -8.0565      2.00000
     56      -7.9382      2.00000
     57      -7.5536      2.00000
     58      -7.5179      2.00000
     59      -7.4890      2.00000
     60      -7.4620      2.00000
     61      -7.4228      2.00000
     62      -7.3793      2.00000
     63      -7.3588      2.00000
     64      -7.3425      2.00000
     65      -7.1029      2.00000
     66      -7.1007      2.00000
     67      -7.0746      2.00000
     68      -7.0385      2.00000
     69      -6.7313      2.00000
     70      -6.6749      2.00000
     71      -6.6704      2.00000
     72      -6.6220      2.00000
     73      -6.5952      2.00000
     74      -6.5837      2.00000
     75      -6.4892      2.00000
     76      -6.4874      2.00000
     77      -6.3051      2.00000
     78      -6.3006      2.00000
     79      -6.2250      2.00000
     80      -6.2185      2.00000
     81      -6.0019      2.00000
     82      -5.9204      2.00000
     83      -5.7781      2.00000
     84      -5.7513      2.00000
     85      -5.6539      2.00000
     86      -5.5920      2.00000
     87      -5.5793      2.00000
     88      -5.5468      2.00000
     89      -5.5107      2.00000
     90      -5.4609      2.00000
     91      -5.4117      2.00000
     92      -5.3729      2.00000
     93      -5.2128      2.00000
     94      -5.1971      2.00000
     95      -5.0999      2.00000
     96      -5.0976      2.00000
     97      -4.8519      2.00000
     98      -4.8305      2.00000
     99      -4.7710      2.00000
    100      -4.7232      2.00000
    101      -4.6760      2.00000
    102      -4.6626      2.00000
    103      -4.6122      2.00000
    104      -4.5612      2.00000
    105      -4.5478      2.00000
    106      -4.5122      2.00000
    107      -4.4851      2.00000
    108      -4.4490      2.00000
    109      -4.2616      2.00000
    110      -4.2404      2.00000
    111      -4.2062      2.00000
    112      -4.2026      2.00000
    113      -4.1597      2.00000
    114      -4.0604      2.00000
    115      -4.0582      2.00000
    116      -4.0020      2.00000
    117      -3.4906      2.00000
    118      -3.2127      2.00000
    119      -3.0638      2.00000
    120      -2.9916      2.00000
    121      -2.6181      2.00000
    122      -2.6125      2.00000
    123      -2.5431      2.00000
    124      -2.5334      2.00000
    125      -2.4466      2.00000
    126      -2.4227      2.00000
    127      -2.4092      2.00000
    128      -2.3025      2.00000
    129      -2.3018      2.00000
    130      -2.2635      2.00000
    131      -2.2497      2.00000
    132      -2.1937      2.00000
    133      -2.1836      2.00000
    134      -2.1642      2.00000
    135      -2.1169      2.00000
    136      -2.1048      2.00000
    137      -2.0172      2.00000
    138      -2.0167      2.00000
    139      -1.9467      2.00000
    140      -1.9212      2.00000
    141      -1.8350      2.00000
    142      -1.8171      2.00000
    143      -1.7745      2.00000
    144      -1.7220      2.00000
    145      -1.4768      2.00000
    146      -1.4476      2.00000
    147      -1.2749      2.00000
    148      -1.2675      2.00000
    149      -1.1786      2.00000
    150      -1.1453      2.00000
    151      -1.0648      2.00000
    152      -1.0286      2.00001
    153      -1.0067      2.00005
    154      -0.8853      2.01496
    155      -0.8641      2.02824
    156      -0.8229      2.06381
    157       3.5488      0.00000
    158       3.5734      0.00000
    159       3.7215      0.00000
    160       3.7604      0.00000
    161       3.8020      0.00000
    162       3.8605      0.00000
    163       3.9234      0.00000
    164       3.9593      0.00000
    165       4.1969      0.00000
    166       4.2073      0.00000
    167       4.2897      0.00000
    168       4.3674      0.00000
    169       4.9108      0.00000
    170       5.3495      0.00000
    171       5.5841      0.00000
    172       5.7683      0.00000
    173       6.0288      0.00000
    174       6.1446      0.00000
    175       6.1577      0.00000
    176       6.3184      0.00000
    177       6.3363      0.00000
    178       6.4102      0.00000
    179       6.5734      0.00000
    180       6.7105      0.00000
    181       6.9488      0.00000
    182       6.9758      0.00000
    183       7.1233      0.00000
    184       7.1960      0.00000
    185       7.6634      0.00000
    186       7.6811      0.00000
    187       7.8129      0.00000
    188       7.9211      0.00000
    189       7.9335      0.00000
    190       8.0567      0.00000
    191       8.0912      0.00000
    192       8.1273      0.00000
    193       8.2225      0.00000
    194       8.2393      0.00000
    195       8.3944      0.00000
    196       8.5061      0.00000
    197       8.5433      0.00000
    198       8.6673      0.00000
    199       8.8130      0.00000
    200       8.8985      0.00000
    201       8.9025      0.00000
    202       9.0900      0.00000
    203       9.1811      0.00000
    204       9.2051      0.00000
    205       9.2557      0.00000
    206       9.4722      0.00000
    207       9.5543      0.00000
    208       9.6826      0.00000
    209       9.7524      0.00000
    210       9.8041      0.00000
    211       9.8849      0.00000
    212       9.9223      0.00000
    213       9.9909      0.00000
    214      10.0899      0.00000
    215      10.1248      0.00000
    216      10.2195      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0167      2.00000
      2     -21.9932      2.00000
      3     -21.9656      2.00000
      4     -21.9518      2.00000
      5     -21.8781      2.00000
      6     -21.8761      2.00000
      7     -21.8426      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7855      2.00000
     12     -21.7757      2.00000
     13     -20.0492      2.00000
     14     -20.0344      2.00000
     15     -20.0328      2.00000
     16     -20.0316      2.00000
     17     -19.7779      2.00000
     18     -19.7486      2.00000
     19     -19.6996      2.00000
     20     -19.6819      2.00000
     21     -19.6026      2.00000
     22     -19.6014      2.00000
     23     -19.5472      2.00000
     24     -19.5449      2.00000
     25     -19.5059      2.00000
     26     -19.5011      2.00000
     27     -19.4688      2.00000
     28     -19.4640      2.00000
     29     -14.4731      2.00000
     30     -14.4657      2.00000
     31     -14.4644      2.00000
     32     -14.4636      2.00000
     33      -9.8362      2.00000
     34      -9.8057      2.00000
     35      -9.7554      2.00000
     36      -9.7148      2.00000
     37      -9.6378      2.00000
     38      -9.6276      2.00000
     39      -9.5856      2.00000
     40      -9.5592      2.00000
     41      -9.3858      2.00000
     42      -9.2991      2.00000
     43      -9.2661      2.00000
     44      -9.2207      2.00000
     45      -8.7177      2.00000
     46      -8.7086      2.00000
     47      -8.5847      2.00000
     48      -8.5785      2.00000
     49      -8.4135      2.00000
     50      -8.3613      2.00000
     51      -8.3070      2.00000
     52      -8.2842      2.00000
     53      -8.2153      2.00000
     54      -8.1348      2.00000
     55      -8.1167      2.00000
     56      -7.9883      2.00000
     57      -7.5384      2.00000
     58      -7.5191      2.00000
     59      -7.4928      2.00000
     60      -7.4696      2.00000
     61      -7.3987      2.00000
     62      -7.3759      2.00000
     63      -7.3631      2.00000
     64      -7.3450      2.00000
     65      -7.0979      2.00000
     66      -7.0944      2.00000
     67      -7.0764      2.00000
     68      -7.0483      2.00000
     69      -6.7525      2.00000
     70      -6.6887      2.00000
     71      -6.6774      2.00000
     72      -6.6444      2.00000
     73      -6.5739      2.00000
     74      -6.5547      2.00000
     75      -6.4764      2.00000
     76      -6.4296      2.00000
     77      -6.3229      2.00000
     78      -6.3092      2.00000
     79      -6.2450      2.00000
     80      -6.2017      2.00000
     81      -5.9884      2.00000
     82      -5.9263      2.00000
     83      -5.8110      2.00000
     84      -5.7788      2.00000
     85      -5.6409      2.00000
     86      -5.6083      2.00000
     87      -5.5734      2.00000
     88      -5.5393      2.00000
     89      -5.5030      2.00000
     90      -5.4851      2.00000
     91      -5.4171      2.00000
     92      -5.3655      2.00000
     93      -5.2240      2.00000
     94      -5.1650      2.00000
     95      -5.1191      2.00000
     96      -5.1047      2.00000
     97      -4.8879      2.00000
     98      -4.8298      2.00000
     99      -4.7761      2.00000
    100      -4.7381      2.00000
    101      -4.6966      2.00000
    102      -4.6692      2.00000
    103      -4.6250      2.00000
    104      -4.6128      2.00000
    105      -4.5834      2.00000
    106      -4.5137      2.00000
    107      -4.4625      2.00000
    108      -4.4260      2.00000
    109      -4.2658      2.00000
    110      -4.2482      2.00000
    111      -4.2406      2.00000
    112      -4.2164      2.00000
    113      -4.1149      2.00000
    114      -4.0411      2.00000
    115      -4.0110      2.00000
    116      -3.8817      2.00000
    117      -3.3341      2.00000
    118      -3.1309      2.00000
    119      -2.9351      2.00000
    120      -2.8809      2.00000
    121      -2.8040      2.00000
    122      -2.7637      2.00000
    123      -2.6223      2.00000
    124      -2.5353      2.00000
    125      -2.4782      2.00000
    126      -2.4229      2.00000
    127      -2.3657      2.00000
    128      -2.3335      2.00000
    129      -2.2974      2.00000
    130      -2.2730      2.00000
    131      -2.2434      2.00000
    132      -2.2123      2.00000
    133      -2.1743      2.00000
    134      -2.1128      2.00000
    135      -2.0783      2.00000
    136      -2.0482      2.00000
    137      -2.0132      2.00000
    138      -1.9909      2.00000
    139      -1.9604      2.00000
    140      -1.9284      2.00000
    141      -1.8613      2.00000
    142      -1.8002      2.00000
    143      -1.7548      2.00000
    144      -1.7387      2.00000
    145      -1.4827      2.00000
    146      -1.4487      2.00000
    147      -1.3476      2.00000
    148      -1.2884      2.00000
    149      -1.2330      2.00000
    150      -1.1691      2.00000
    151      -1.1341      2.00000
    152      -1.1052      2.00000
    153      -0.9567      2.00076
    154      -0.8919      2.01199
    155      -0.8303      2.05789
    156      -0.7745      2.02709
    157       3.5958      0.00000
    158       3.6408      0.00000
    159       3.7023      0.00000
    160       3.7619      0.00000
    161       3.8260      0.00000
    162       3.8757      0.00000
    163       3.9054      0.00000
    164       3.9477      0.00000
    165       4.1305      0.00000
    166       4.2150      0.00000
    167       4.2624      0.00000
    168       4.3309      0.00000
    169       5.0684      0.00000
    170       5.4359      0.00000
    171       5.5035      0.00000
    172       5.7125      0.00000
    173       5.8474      0.00000
    174       5.9917      0.00000
    175       6.0466      0.00000
    176       6.1665      0.00000
    177       6.3455      0.00000
    178       6.3974      0.00000
    179       6.4614      0.00000
    180       6.6039      0.00000
    181       7.0559      0.00000
    182       7.1060      0.00000
    183       7.2693      0.00000
    184       7.3398      0.00000
    185       7.6647      0.00000
    186       7.7634      0.00000
    187       7.8541      0.00000
    188       7.9514      0.00000
    189       8.0366      0.00000
    190       8.0702      0.00000
    191       8.1403      0.00000
    192       8.2212      0.00000
    193       8.3413      0.00000
    194       8.3688      0.00000
    195       8.4291      0.00000
    196       8.4800      0.00000
    197       8.6129      0.00000
    198       8.6650      0.00000
    199       8.8300      0.00000
    200       8.9432      0.00000
    201       9.0531      0.00000
    202       9.1161      0.00000
    203       9.1700      0.00000
    204       9.2756      0.00000
    205       9.3045      0.00000
    206       9.4123      0.00000
    207       9.5123      0.00000
    208       9.5740      0.00000
    209       9.6618      0.00000
    210       9.7469      0.00000
    211       9.8151      0.00000
    212       9.8988      0.00000
    213       9.9862      0.00000
    214      10.0337      0.00000
    215      10.1093      0.00000
    216      10.1513      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0430      2.00000
      2     -22.0043      2.00000
      3     -21.9825      2.00000
      4     -21.9599      2.00000
      5     -21.8559      2.00000
      6     -21.8538      2.00000
      7     -21.8360      2.00000
      8     -21.8294      2.00000
      9     -21.8071      2.00000
     10     -21.7998      2.00000
     11     -21.7816      2.00000
     12     -21.7717      2.00000
     13     -20.0508      2.00000
     14     -20.0371      2.00000
     15     -20.0337      2.00000
     16     -20.0322      2.00000
     17     -19.8034      2.00000
     18     -19.7597      2.00000
     19     -19.7125      2.00000
     20     -19.6902      2.00000
     21     -19.5782      2.00000
     22     -19.5606      2.00000
     23     -19.5500      2.00000
     24     -19.5419      2.00000
     25     -19.5153      2.00000
     26     -19.4889      2.00000
     27     -19.4733      2.00000
     28     -19.4719      2.00000
     29     -14.4736      2.00000
     30     -14.4668      2.00000
     31     -14.4644      2.00000
     32     -14.4629      2.00000
     33      -9.9215      2.00000
     34      -9.8916      2.00000
     35      -9.8387      2.00000
     36      -9.8103      2.00000
     37      -9.7194      2.00000
     38      -9.6567      2.00000
     39      -9.6428      2.00000
     40      -9.6177      2.00000
     41      -9.2399      2.00000
     42      -9.1817      2.00000
     43      -9.0574      2.00000
     44      -9.0245      2.00000
     45      -8.6137      2.00000
     46      -8.6043      2.00000
     47      -8.5896      2.00000
     48      -8.5794      2.00000
     49      -8.4801      2.00000
     50      -8.4175      2.00000
     51      -8.3049      2.00000
     52      -8.2684      2.00000
     53      -8.2477      2.00000
     54      -8.1925      2.00000
     55      -8.1118      2.00000
     56      -7.9651      2.00000
     57      -7.5913      2.00000
     58      -7.5273      2.00000
     59      -7.4515      2.00000
     60      -7.4187      2.00000
     61      -7.4182      2.00000
     62      -7.3912      2.00000
     63      -7.3870      2.00000
     64      -7.3547      2.00000
     65      -7.1437      2.00000
     66      -7.1309      2.00000
     67      -7.0820      2.00000
     68      -7.0585      2.00000
     69      -6.7840      2.00000
     70      -6.7303      2.00000
     71      -6.6841      2.00000
     72      -6.6361      2.00000
     73      -6.5886      2.00000
     74      -6.5630      2.00000
     75      -6.4223      2.00000
     76      -6.3955      2.00000
     77      -6.3060      2.00000
     78      -6.2468      2.00000
     79      -6.2126      2.00000
     80      -6.1386      2.00000
     81      -5.9828      2.00000
     82      -5.8486      2.00000
     83      -5.8423      2.00000
     84      -5.7270      2.00000
     85      -5.6906      2.00000
     86      -5.6156      2.00000
     87      -5.5824      2.00000
     88      -5.5565      2.00000
     89      -5.5080      2.00000
     90      -5.4913      2.00000
     91      -5.4289      2.00000
     92      -5.4174      2.00000
     93      -5.1951      2.00000
     94      -5.1615      2.00000
     95      -5.1484      2.00000
     96      -5.0749      2.00000
     97      -4.8648      2.00000
     98      -4.8111      2.00000
     99      -4.7857      2.00000
    100      -4.6899      2.00000
    101      -4.6792      2.00000
    102      -4.6263      2.00000
    103      -4.6241      2.00000
    104      -4.5684      2.00000
    105      -4.5650      2.00000
    106      -4.5114      2.00000
    107      -4.4948      2.00000
    108      -4.4374      2.00000
    109      -4.2505      2.00000
    110      -4.2287      2.00000
    111      -4.1594      2.00000
    112      -4.1436      2.00000
    113      -4.1036      2.00000
    114      -4.0446      2.00000
    115      -4.0237      2.00000
    116      -3.9783      2.00000
    117      -3.6303      2.00000
    118      -3.2885      2.00000
    119      -3.2716      2.00000
    120      -3.1067      2.00000
    121      -2.6444      2.00000
    122      -2.6421      2.00000
    123      -2.5922      2.00000
    124      -2.5395      2.00000
    125      -2.4781      2.00000
    126      -2.4317      2.00000
    127      -2.3988      2.00000
    128      -2.3956      2.00000
    129      -2.3097      2.00000
    130      -2.2698      2.00000
    131      -2.2413      2.00000
    132      -2.2004      2.00000
    133      -2.1932      2.00000
    134      -2.1640      2.00000
    135      -2.1445      2.00000
    136      -2.1194      2.00000
    137      -2.0769      2.00000
    138      -2.0132      2.00000
    139      -1.9755      2.00000
    140      -1.8599      2.00000
    141      -1.8552      2.00000
    142      -1.7257      2.00000
    143      -1.6656      2.00000
    144      -1.6591      2.00000
    145      -1.3643      2.00000
    146      -1.2942      2.00000
    147      -1.2856      2.00000
    148      -1.2707      2.00000
    149      -1.1881      2.00000
    150      -1.1800      2.00000
    151      -1.0922      2.00000
    152      -1.0399      2.00001
    153      -0.9928      2.00011
    154      -0.9056      2.00728
    155      -0.8504      2.03965
    156      -0.8220      2.06448
    157       3.6027      0.00000
    158       3.6735      0.00000
    159       3.7488      0.00000
    160       3.8156      0.00000
    161       3.8479      0.00000
    162       3.8716      0.00000
    163       3.9512      0.00000
    164       3.9865      0.00000
    165       4.0918      0.00000
    166       4.1528      0.00000
    167       4.2195      0.00000
    168       4.3335      0.00000
    169       4.8236      0.00000
    170       5.2869      0.00000
    171       5.2948      0.00000
    172       5.6509      0.00000
    173       6.0307      0.00000
    174       6.0925      0.00000
    175       6.2626      0.00000
    176       6.3017      0.00000
    177       6.5863      0.00000
    178       6.6040      0.00000
    179       6.7461      0.00000
    180       6.8539      0.00000
    181       6.9327      0.00000
    182       7.0518      0.00000
    183       7.1399      0.00000
    184       7.2961      0.00000
    185       7.4429      0.00000
    186       7.5846      0.00000
    187       7.6264      0.00000
    188       7.8728      0.00000
    189       7.9652      0.00000
    190       7.9948      0.00000
    191       8.1636      0.00000
    192       8.1972      0.00000
    193       8.3449      0.00000
    194       8.4215      0.00000
    195       8.4657      0.00000
    196       8.5287      0.00000
    197       8.6292      0.00000
    198       8.7024      0.00000
    199       8.7944      0.00000
    200       8.9036      0.00000
    201       9.0029      0.00000
    202       9.1255      0.00000
    203       9.1625      0.00000
    204       9.2244      0.00000
    205       9.2472      0.00000
    206       9.2988      0.00000
    207       9.3246      0.00000
    208       9.5393      0.00000
    209       9.6531      0.00000
    210       9.7202      0.00000
    211       9.9663      0.00000
    212      10.0204      0.00000
    213      10.0683      0.00000
    214      10.0992      0.00000
    215      10.1434      0.00000
    216      10.1592      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0165      2.00000
      2     -21.9934      2.00000
      3     -21.9654      2.00000
      4     -21.9520      2.00000
      5     -21.8781      2.00000
      6     -21.8758      2.00000
      7     -21.8429      2.00000
      8     -21.8354      2.00000
      9     -21.8121      2.00000
     10     -21.8014      2.00000
     11     -21.7852      2.00000
     12     -21.7760      2.00000
     13     -20.0492      2.00000
     14     -20.0347      2.00000
     15     -20.0325      2.00000
     16     -20.0317      2.00000
     17     -19.7776      2.00000
     18     -19.7490      2.00000
     19     -19.6992      2.00000
     20     -19.6823      2.00000
     21     -19.6025      2.00000
     22     -19.6011      2.00000
     23     -19.5475      2.00000
     24     -19.5449      2.00000
     25     -19.5062      2.00000
     26     -19.5008      2.00000
     27     -19.4688      2.00000
     28     -19.4640      2.00000
     29     -14.4731      2.00000
     30     -14.4657      2.00000
     31     -14.4645      2.00000
     32     -14.4636      2.00000
     33      -9.8363      2.00000
     34      -9.8055      2.00000
     35      -9.7555      2.00000
     36      -9.7147      2.00000
     37      -9.6385      2.00000
     38      -9.6273      2.00000
     39      -9.5854      2.00000
     40      -9.5591      2.00000
     41      -9.3861      2.00000
     42      -9.2991      2.00000
     43      -9.2660      2.00000
     44      -9.2206      2.00000
     45      -8.7199      2.00000
     46      -8.7062      2.00000
     47      -8.5870      2.00000
     48      -8.5763      2.00000
     49      -8.4135      2.00000
     50      -8.3628      2.00000
     51      -8.3050      2.00000
     52      -8.2843      2.00000
     53      -8.2136      2.00000
     54      -8.1356      2.00000
     55      -8.1195      2.00000
     56      -7.9871      2.00000
     57      -7.5384      2.00000
     58      -7.5190      2.00000
     59      -7.4927      2.00000
     60      -7.4696      2.00000
     61      -7.3988      2.00000
     62      -7.3757      2.00000
     63      -7.3632      2.00000
     64      -7.3447      2.00000
     65      -7.0979      2.00000
     66      -7.0910      2.00000
     67      -7.0806      2.00000
     68      -7.0476      2.00000
     69      -6.7522      2.00000
     70      -6.6888      2.00000
     71      -6.6772      2.00000
     72      -6.6446      2.00000
     73      -6.5741      2.00000
     74      -6.5547      2.00000
     75      -6.4767      2.00000
     76      -6.4297      2.00000
     77      -6.3224      2.00000
     78      -6.3090      2.00000
     79      -6.2450      2.00000
     80      -6.2020      2.00000
     81      -5.9883      2.00000
     82      -5.9264      2.00000
     83      -5.8111      2.00000
     84      -5.7785      2.00000
     85      -5.6413      2.00000
     86      -5.6083      2.00000
     87      -5.5734      2.00000
     88      -5.5391      2.00000
     89      -5.5035      2.00000
     90      -5.4847      2.00000
     91      -5.4172      2.00000
     92      -5.3655      2.00000
     93      -5.2241      2.00000
     94      -5.1641      2.00000
     95      -5.1191      2.00000
     96      -5.1053      2.00000
     97      -4.8883      2.00000
     98      -4.8297      2.00000
     99      -4.7759      2.00000
    100      -4.7385      2.00000
    101      -4.6965      2.00000
    102      -4.6691      2.00000
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    106      -4.5137      2.00000
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    109      -4.2657      2.00000
    110      -4.2481      2.00000
    111      -4.2406      2.00000
    112      -4.2164      2.00000
    113      -4.1154      2.00000
    114      -4.0408      2.00000
    115      -4.0111      2.00000
    116      -3.8816      2.00000
    117      -3.3343      2.00000
    118      -3.1310      2.00000
    119      -2.9351      2.00000
    120      -2.8804      2.00000
    121      -2.8039      2.00000
    122      -2.7638      2.00000
    123      -2.6217      2.00000
    124      -2.5356      2.00000
    125      -2.4781      2.00000
    126      -2.4231      2.00000
    127      -2.3657      2.00000
    128      -2.3336      2.00000
    129      -2.2975      2.00000
    130      -2.2732      2.00000
    131      -2.2433      2.00000
    132      -2.2123      2.00000
    133      -2.1745      2.00000
    134      -2.1128      2.00000
    135      -2.0781      2.00000
    136      -2.0486      2.00000
    137      -2.0131      2.00000
    138      -1.9911      2.00000
    139      -1.9609      2.00000
    140      -1.9280      2.00000
    141      -1.8613      2.00000
    142      -1.8000      2.00000
    143      -1.7548      2.00000
    144      -1.7387      2.00000
    145      -1.4828      2.00000
    146      -1.4481      2.00000
    147      -1.3478      2.00000
    148      -1.2880      2.00000
    149      -1.2335      2.00000
    150      -1.1692      2.00000
    151      -1.1341      2.00000
    152      -1.1057      2.00000
    153      -0.9556      2.00080
    154      -0.8923      2.01180
    155      -0.8304      2.05778
    156      -0.7745      2.02693
    157       3.5958      0.00000
    158       3.6413      0.00000
    159       3.7017      0.00000
    160       3.7620      0.00000
    161       3.8259      0.00000
    162       3.8762      0.00000
    163       3.9049      0.00000
    164       3.9479      0.00000
    165       4.1307      0.00000
    166       4.2148      0.00000
    167       4.2624      0.00000
    168       4.3309      0.00000
    169       5.0682      0.00000
    170       5.4359      0.00000
    171       5.5033      0.00000
    172       5.7128      0.00000
    173       5.8481      0.00000
    174       5.9907      0.00000
    175       6.0472      0.00000
    176       6.1662      0.00000
    177       6.3466      0.00000
    178       6.3968      0.00000
    179       6.4612      0.00000
    180       6.6037      0.00000
    181       7.0567      0.00000
    182       7.1057      0.00000
    183       7.2689      0.00000
    184       7.3396      0.00000
    185       7.6647      0.00000
    186       7.7634      0.00000
    187       7.8531      0.00000
    188       7.9510      0.00000
    189       8.0372      0.00000
    190       8.0691      0.00000
    191       8.1403      0.00000
    192       8.2215      0.00000
    193       8.3427      0.00000
    194       8.3702      0.00000
    195       8.4292      0.00000
    196       8.4792      0.00000
    197       8.6139      0.00000
    198       8.6673      0.00000
    199       8.8260      0.00000
    200       8.9457      0.00000
    201       9.0520      0.00000
    202       9.1142      0.00000
    203       9.1692      0.00000
    204       9.2765      0.00000
    205       9.3039      0.00000
    206       9.4135      0.00000
    207       9.5101      0.00000
    208       9.5748      0.00000
    209       9.6623      0.00000
    210       9.7491      0.00000
    211       9.8146      0.00000
    212       9.8994      0.00000
    213       9.9866      0.00000
    214      10.0336      0.00000
    215      10.1084      0.00000
    216      10.1520      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0385      2.00000
      2     -22.0112      2.00000
      3     -21.9324      2.00000
      4     -21.9304      2.00000
      5     -21.9006      2.00000
      6     -21.8935      2.00000
      7     -21.8293      2.00000
      8     -21.8240      2.00000
      9     -21.8071      2.00000
     10     -21.7992      2.00000
     11     -21.7889      2.00000
     12     -21.7740      2.00000
     13     -20.0495      2.00000
     14     -20.0349      2.00000
     15     -20.0325      2.00000
     16     -20.0318      2.00000
     17     -19.8127      2.00000
     18     -19.7775      2.00000
     19     -19.6552      2.00000
     20     -19.6457      2.00000
     21     -19.6372      2.00000
     22     -19.6324      2.00000
     23     -19.5346      2.00000
     24     -19.5306      2.00000
     25     -19.4990      2.00000
     26     -19.4781      2.00000
     27     -19.4732      2.00000
     28     -19.4711      2.00000
     29     -14.4736      2.00000
     30     -14.4668      2.00000
     31     -14.4642      2.00000
     32     -14.4629      2.00000
     33      -9.8453      2.00000
     34      -9.7948      2.00000
     35      -9.7743      2.00000
     36      -9.7061      2.00000
     37      -9.6747      2.00000
     38      -9.6384      2.00000
     39      -9.5735      2.00000
     40      -9.5266      2.00000
     41      -9.4224      2.00000
     42      -9.2929      2.00000
     43      -9.2451      2.00000
     44      -9.2044      2.00000
     45      -8.7088      2.00000
     46      -8.6978      2.00000
     47      -8.5795      2.00000
     48      -8.5755      2.00000
     49      -8.4456      2.00000
     50      -8.4319      2.00000
     51      -8.2707      2.00000
     52      -8.2618      2.00000
     53      -8.2194      2.00000
     54      -8.1861      2.00000
     55      -8.0547      2.00000
     56      -7.9389      2.00000
     57      -7.5538      2.00000
     58      -7.5178      2.00000
     59      -7.4889      2.00000
     60      -7.4621      2.00000
     61      -7.4227      2.00000
     62      -7.3792      2.00000
     63      -7.3592      2.00000
     64      -7.3423      2.00000
     65      -7.1043      2.00000
     66      -7.1000      2.00000
     67      -7.0731      2.00000
     68      -7.0393      2.00000
     69      -6.7313      2.00000
     70      -6.6749      2.00000
     71      -6.6704      2.00000
     72      -6.6219      2.00000
     73      -6.5951      2.00000
     74      -6.5838      2.00000
     75      -6.4892      2.00000
     76      -6.4871      2.00000
     77      -6.3053      2.00000
     78      -6.3005      2.00000
     79      -6.2250      2.00000
     80      -6.2185      2.00000
     81      -6.0020      2.00000
     82      -5.9203      2.00000
     83      -5.7780      2.00000
     84      -5.7513      2.00000
     85      -5.6537      2.00000
     86      -5.5925      2.00000
     87      -5.5791      2.00000
     88      -5.5467      2.00000
     89      -5.5110      2.00000
     90      -5.4606      2.00000
     91      -5.4115      2.00000
     92      -5.3730      2.00000
     93      -5.2128      2.00000
     94      -5.1969      2.00000
     95      -5.1000      2.00000
     96      -5.0976      2.00000
     97      -4.8519      2.00000
     98      -4.8305      2.00000
     99      -4.7711      2.00000
    100      -4.7232      2.00000
    101      -4.6761      2.00000
    102      -4.6626      2.00000
    103      -4.6122      2.00000
    104      -4.5613      2.00000
    105      -4.5478      2.00000
    106      -4.5123      2.00000
    107      -4.4850      2.00000
    108      -4.4490      2.00000
    109      -4.2615      2.00000
    110      -4.2406      2.00000
    111      -4.2061      2.00000
    112      -4.2025      2.00000
    113      -4.1599      2.00000
    114      -4.0603      2.00000
    115      -4.0582      2.00000
    116      -4.0021      2.00000
    117      -3.4908      2.00000
    118      -3.2125      2.00000
    119      -3.0637      2.00000
    120      -2.9917      2.00000
    121      -2.6182      2.00000
    122      -2.6126      2.00000
    123      -2.5431      2.00000
    124      -2.5331      2.00000
    125      -2.4466      2.00000
    126      -2.4229      2.00000
    127      -2.4091      2.00000
    128      -2.3026      2.00000
    129      -2.3016      2.00000
    130      -2.2636      2.00000
    131      -2.2497      2.00000
    132      -2.1937      2.00000
    133      -2.1836      2.00000
    134      -2.1640      2.00000
    135      -2.1169      2.00000
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    137      -2.0173      2.00000
    138      -2.0167      2.00000
    139      -1.9463      2.00000
    140      -1.9214      2.00000
    141      -1.8354      2.00000
    142      -1.8171      2.00000
    143      -1.7744      2.00000
    144      -1.7218      2.00000
    145      -1.4769      2.00000
    146      -1.4477      2.00000
    147      -1.2749      2.00000
    148      -1.2677      2.00000
    149      -1.1783      2.00000
    150      -1.1452      2.00000
    151      -1.0648      2.00000
    152      -1.0285      2.00001
    153      -1.0069      2.00005
    154      -0.8852      2.01502
    155      -0.8638      2.02842
    156      -0.8231      2.06366
    157       3.5489      0.00000
    158       3.5734      0.00000
    159       3.7215      0.00000
    160       3.7605      0.00000
    161       3.8019      0.00000
    162       3.8605      0.00000
    163       3.9232      0.00000
    164       3.9594      0.00000
    165       4.1972      0.00000
    166       4.2071      0.00000
    167       4.2895      0.00000
    168       4.3675      0.00000
    169       4.9108      0.00000
    170       5.3496      0.00000
    171       5.5837      0.00000
    172       5.7686      0.00000
    173       6.0287      0.00000
    174       6.1448      0.00000
    175       6.1577      0.00000
    176       6.3181      0.00000
    177       6.3365      0.00000
    178       6.4101      0.00000
    179       6.5738      0.00000
    180       6.7108      0.00000
    181       6.9485      0.00000
    182       6.9757      0.00000
    183       7.1234      0.00000
    184       7.1962      0.00000
    185       7.6631      0.00000
    186       7.6814      0.00000
    187       7.8118      0.00000
    188       7.9211      0.00000
    189       7.9330      0.00000
    190       8.0567      0.00000
    191       8.0915      0.00000
    192       8.1281      0.00000
    193       8.2222      0.00000
    194       8.2392      0.00000
    195       8.3945      0.00000
    196       8.5073      0.00000
    197       8.5418      0.00000
    198       8.6685      0.00000
    199       8.8139      0.00000
    200       8.8990      0.00000
    201       8.9025      0.00000
    202       9.0842      0.00000
    203       9.1829      0.00000
    204       9.2072      0.00000
    205       9.2538      0.00000
    206       9.4731      0.00000
    207       9.5545      0.00000
    208       9.6829      0.00000
    209       9.7517      0.00000
    210       9.8045      0.00000
    211       9.8844      0.00000
    212       9.9230      0.00000
    213       9.9914      0.00000
    214      10.0904      0.00000
    215      10.1257      0.00000
    216      10.2179      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0166      2.00000
      2     -21.9934      2.00000
      3     -21.9654      2.00000
      4     -21.9521      2.00000
      5     -21.8779      2.00000
      6     -21.8760      2.00000
      7     -21.8425      2.00000
      8     -21.8357      2.00000
      9     -21.8123      2.00000
     10     -21.8013      2.00000
     11     -21.7851      2.00000
     12     -21.7760      2.00000
     13     -20.0493      2.00000
     14     -20.0342      2.00000
     15     -20.0327      2.00000
     16     -20.0319      2.00000
     17     -19.7777      2.00000
     18     -19.7489      2.00000
     19     -19.6992      2.00000
     20     -19.6823      2.00000
     21     -19.6023      2.00000
     22     -19.6013      2.00000
     23     -19.5471      2.00000
     24     -19.5452      2.00000
     25     -19.5065      2.00000
     26     -19.5006      2.00000
     27     -19.4687      2.00000
     28     -19.4640      2.00000
     29     -14.4731      2.00000
     30     -14.4657      2.00000
     31     -14.4644      2.00000
     32     -14.4637      2.00000
     33      -9.8355      2.00000
     34      -9.8056      2.00000
     35      -9.7564      2.00000
     36      -9.7155      2.00000
     37      -9.6382      2.00000
     38      -9.6266      2.00000
     39      -9.5853      2.00000
     40      -9.5595      2.00000
     41      -9.3850      2.00000
     42      -9.2992      2.00000
     43      -9.2668      2.00000
     44      -9.2205      2.00000
     45      -8.7205      2.00000
     46      -8.7061      2.00000
     47      -8.5864      2.00000
     48      -8.5761      2.00000
     49      -8.4120      2.00000
     50      -8.3675      2.00000
     51      -8.3065      2.00000
     52      -8.2786      2.00000
     53      -8.2121      2.00000
     54      -8.1438      2.00000
     55      -8.1140      2.00000
     56      -7.9873      2.00000
     57      -7.5385      2.00000
     58      -7.5192      2.00000
     59      -7.4925      2.00000
     60      -7.4697      2.00000
     61      -7.3985      2.00000
     62      -7.3759      2.00000
     63      -7.3633      2.00000
     64      -7.3447      2.00000
     65      -7.1012      2.00000
     66      -7.0909      2.00000
     67      -7.0760      2.00000
     68      -7.0492      2.00000
     69      -6.7519      2.00000
     70      -6.6886      2.00000
     71      -6.6776      2.00000
     72      -6.6444      2.00000
     73      -6.5743      2.00000
     74      -6.5545      2.00000
     75      -6.4767      2.00000
     76      -6.4298      2.00000
     77      -6.3224      2.00000
     78      -6.3087      2.00000
     79      -6.2454      2.00000
     80      -6.2017      2.00000
     81      -5.9884      2.00000
     82      -5.9263      2.00000
     83      -5.8109      2.00000
     84      -5.7785      2.00000
     85      -5.6410      2.00000
     86      -5.6085      2.00000
     87      -5.5736      2.00000
     88      -5.5392      2.00000
     89      -5.5033      2.00000
     90      -5.4848      2.00000
     91      -5.4172      2.00000
     92      -5.3654      2.00000
     93      -5.2238      2.00000
     94      -5.1643      2.00000
     95      -5.1195      2.00000
     96      -5.1050      2.00000
     97      -4.8881      2.00000
     98      -4.8296      2.00000
     99      -4.7761      2.00000
    100      -4.7385      2.00000
    101      -4.6964      2.00000
    102      -4.6691      2.00000
    103      -4.6251      2.00000
    104      -4.6127      2.00000
    105      -4.5834      2.00000
    106      -4.5136      2.00000
    107      -4.4626      2.00000
    108      -4.4261      2.00000
    109      -4.2657      2.00000
    110      -4.2480      2.00000
    111      -4.2408      2.00000
    112      -4.2164      2.00000
    113      -4.1155      2.00000
    114      -4.0407      2.00000
    115      -4.0111      2.00000
    116      -3.8816      2.00000
    117      -3.3344      2.00000
    118      -3.1307      2.00000
    119      -2.9348      2.00000
    120      -2.8809      2.00000
    121      -2.8040      2.00000
    122      -2.7636      2.00000
    123      -2.6223      2.00000
    124      -2.5350      2.00000
    125      -2.4781      2.00000
    126      -2.4229      2.00000
    127      -2.3659      2.00000
    128      -2.3337      2.00000
    129      -2.2976      2.00000
    130      -2.2732      2.00000
    131      -2.2432      2.00000
    132      -2.2122      2.00000
    133      -2.1746      2.00000
    134      -2.1129      2.00000
    135      -2.0783      2.00000
    136      -2.0483      2.00000
    137      -2.0131      2.00000
    138      -1.9909      2.00000
    139      -1.9608      2.00000
    140      -1.9285      2.00000
    141      -1.8611      2.00000
    142      -1.8004      2.00000
    143      -1.7544      2.00000
    144      -1.7388      2.00000
    145      -1.4829      2.00000
    146      -1.4484      2.00000
    147      -1.3474      2.00000
    148      -1.2879      2.00000
    149      -1.2335      2.00000
    150      -1.1693      2.00000
    151      -1.1345      2.00000
    152      -1.1055      2.00000
    153      -0.9557      2.00080
    154      -0.8922      2.01186
    155      -0.8304      2.05779
    156      -0.7745      2.02711
    157       3.5958      0.00000
    158       3.6411      0.00000
    159       3.7018      0.00000
    160       3.7622      0.00000
    161       3.8257      0.00000
    162       3.8754      0.00000
    163       3.9055      0.00000
    164       3.9481      0.00000
    165       4.1308      0.00000
    166       4.2146      0.00000
    167       4.2623      0.00000
    168       4.3311      0.00000
    169       5.0680      0.00000
    170       5.4364      0.00000
    171       5.5037      0.00000
    172       5.7120      0.00000
    173       5.8473      0.00000
    174       5.9905      0.00000
    175       6.0479      0.00000
    176       6.1665      0.00000
    177       6.3454      0.00000
    178       6.3975      0.00000
    179       6.4613      0.00000
    180       6.6044      0.00000
    181       7.0554      0.00000
    182       7.1068      0.00000
    183       7.2685      0.00000
    184       7.3402      0.00000
    185       7.6645      0.00000
    186       7.7630      0.00000
    187       7.8533      0.00000
    188       7.9516      0.00000
    189       8.0363      0.00000
    190       8.0695      0.00000
    191       8.1409      0.00000
    192       8.2217      0.00000
    193       8.3414      0.00000
    194       8.3705      0.00000
    195       8.4289      0.00000
    196       8.4794      0.00000
    197       8.6141      0.00000
    198       8.6642      0.00000
    199       8.8270      0.00000
    200       8.9476      0.00000
    201       9.0533      0.00000
    202       9.1142      0.00000
    203       9.1699      0.00000
    204       9.2777      0.00000
    205       9.3039      0.00000
    206       9.4134      0.00000
    207       9.5108      0.00000
    208       9.5721      0.00000
    209       9.6617      0.00000
    210       9.7463      0.00000
    211       9.8156      0.00000
    212       9.8995      0.00000
    213       9.9879      0.00000
    214      10.0334      0.00000
    215      10.1089      0.00000
    216      10.1509      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0167      2.00000
      2     -21.9931      2.00000
      3     -21.9657      2.00000
      4     -21.9518      2.00000
      5     -21.8783      2.00000
      6     -21.8760      2.00000
      7     -21.8425      2.00000
      8     -21.8353      2.00000
      9     -21.8124      2.00000
     10     -21.8014      2.00000
     11     -21.7854      2.00000
     12     -21.7758      2.00000
     13     -20.0492      2.00000
     14     -20.0343      2.00000
     15     -20.0328      2.00000
     16     -20.0318      2.00000
     17     -19.7779      2.00000
     18     -19.7486      2.00000
     19     -19.6997      2.00000
     20     -19.6818      2.00000
     21     -19.6024      2.00000
     22     -19.6015      2.00000
     23     -19.5471      2.00000
     24     -19.5450      2.00000
     25     -19.5061      2.00000
     26     -19.5009      2.00000
     27     -19.4688      2.00000
     28     -19.4640      2.00000
     29     -14.4731      2.00000
     30     -14.4657      2.00000
     31     -14.4644      2.00000
     32     -14.4637      2.00000
     33      -9.8353      2.00000
     34      -9.8061      2.00000
     35      -9.7560      2.00000
     36      -9.7153      2.00000
     37      -9.6385      2.00000
     38      -9.6265      2.00000
     39      -9.5856      2.00000
     40      -9.5591      2.00000
     41      -9.3851      2.00000
     42      -9.2988      2.00000
     43      -9.2669      2.00000
     44      -9.2208      2.00000
     45      -8.7177      2.00000
     46      -8.7089      2.00000
     47      -8.5845      2.00000
     48      -8.5782      2.00000
     49      -8.4143      2.00000
     50      -8.3599      2.00000
     51      -8.3107      2.00000
     52      -8.2793      2.00000
     53      -8.2189      2.00000
     54      -8.1353      2.00000
     55      -8.1138      2.00000
     56      -7.9891      2.00000
     57      -7.5384      2.00000
     58      -7.5192      2.00000
     59      -7.4928      2.00000
     60      -7.4696      2.00000
     61      -7.3985      2.00000
     62      -7.3758      2.00000
     63      -7.3634      2.00000
     64      -7.3449      2.00000
     65      -7.0992      2.00000
     66      -7.0919      2.00000
     67      -7.0760      2.00000
     68      -7.0501      2.00000
     69      -6.7523      2.00000
     70      -6.6883      2.00000
     71      -6.6776      2.00000
     72      -6.6445      2.00000
     73      -6.5742      2.00000
     74      -6.5543      2.00000
     75      -6.4768      2.00000
     76      -6.4294      2.00000
     77      -6.3224      2.00000
     78      -6.3095      2.00000
     79      -6.2450      2.00000
     80      -6.2018      2.00000
     81      -5.9883      2.00000
     82      -5.9264      2.00000
     83      -5.8110      2.00000
     84      -5.7786      2.00000
     85      -5.6411      2.00000
     86      -5.6079      2.00000
     87      -5.5737      2.00000
     88      -5.5395      2.00000
     89      -5.5031      2.00000
     90      -5.4848      2.00000
     91      -5.4170      2.00000
     92      -5.3655      2.00000
     93      -5.2245      2.00000
     94      -5.1647      2.00000
     95      -5.1191      2.00000
     96      -5.1049      2.00000
     97      -4.8879      2.00000
     98      -4.8297      2.00000
     99      -4.7761      2.00000
    100      -4.7382      2.00000
    101      -4.6965      2.00000
    102      -4.6692      2.00000
    103      -4.6250      2.00000
    104      -4.6128      2.00000
    105      -4.5834      2.00000
    106      -4.5137      2.00000
    107      -4.4625      2.00000
    108      -4.4260      2.00000
    109      -4.2658      2.00000
    110      -4.2480      2.00000
    111      -4.2407      2.00000
    112      -4.2165      2.00000
    113      -4.1149      2.00000
    114      -4.0409      2.00000
    115      -4.0113      2.00000
    116      -3.8817      2.00000
    117      -3.3341      2.00000
    118      -3.1307      2.00000
    119      -2.9353      2.00000
    120      -2.8807      2.00000
    121      -2.8041      2.00000
    122      -2.7636      2.00000
    123      -2.6221      2.00000
    124      -2.5356      2.00000
    125      -2.4781      2.00000
    126      -2.4230      2.00000
    127      -2.3655      2.00000
    128      -2.3336      2.00000
    129      -2.2974      2.00000
    130      -2.2731      2.00000
    131      -2.2433      2.00000
    132      -2.2123      2.00000
    133      -2.1744      2.00000
    134      -2.1127      2.00000
    135      -2.0777      2.00000
    136      -2.0487      2.00000
    137      -2.0134      2.00000
    138      -1.9907      2.00000
    139      -1.9608      2.00000
    140      -1.9286      2.00000
    141      -1.8612      2.00000
    142      -1.8001      2.00000
    143      -1.7550      2.00000
    144      -1.7386      2.00000
    145      -1.4827      2.00000
    146      -1.4484      2.00000
    147      -1.3476      2.00000
    148      -1.2883      2.00000
    149      -1.2336      2.00000
    150      -1.1689      2.00000
    151      -1.1340      2.00000
    152      -1.1055      2.00000
    153      -0.9559      2.00079
    154      -0.8918      2.01200
    155      -0.8307      2.05755
    156      -0.7745      2.02709
    157       3.5959      0.00000
    158       3.6409      0.00000
    159       3.7021      0.00000
    160       3.7619      0.00000
    161       3.8262      0.00000
    162       3.8756      0.00000
    163       3.9050      0.00000
    164       3.9480      0.00000
    165       4.1309      0.00000
    166       4.2149      0.00000
    167       4.2620      0.00000
    168       4.3311      0.00000
    169       5.0684      0.00000
    170       5.4357      0.00000
    171       5.5034      0.00000
    172       5.7122      0.00000
    173       5.8478      0.00000
    174       5.9918      0.00000
    175       6.0468      0.00000
    176       6.1662      0.00000
    177       6.3460      0.00000
    178       6.3973      0.00000
    179       6.4611      0.00000
    180       6.6039      0.00000
    181       7.0569      0.00000
    182       7.1067      0.00000
    183       7.2677      0.00000
    184       7.3393      0.00000
    185       7.6649      0.00000
    186       7.7631      0.00000
    187       7.8529      0.00000
    188       7.9512      0.00000
    189       8.0385      0.00000
    190       8.0689      0.00000
    191       8.1402      0.00000
    192       8.2204      0.00000
    193       8.3415      0.00000
    194       8.3706      0.00000
    195       8.4290      0.00000
    196       8.4799      0.00000
    197       8.6145      0.00000
    198       8.6676      0.00000
    199       8.8279      0.00000
    200       8.9434      0.00000
    201       9.0521      0.00000
    202       9.1149      0.00000
    203       9.1679      0.00000
    204       9.2772      0.00000
    205       9.3045      0.00000
    206       9.4125      0.00000
    207       9.5132      0.00000
    208       9.5730      0.00000
    209       9.6620      0.00000
    210       9.7460      0.00000
    211       9.8146      0.00000
    212       9.8995      0.00000
    213       9.9866      0.00000
    214      10.0334      0.00000
    215      10.1093      0.00000
    216      10.1509      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.132
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.655
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.589   0.082   0.000   0.671
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.217   2.759   0.000   3.976
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.949 131.269  39.663 249.881

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.53: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.99145 -2965.11692 -3818.75150    -0.12944    -0.10213     0.20476
  Hartree  3196.45608  3661.19406  3275.11110    -0.03321    -0.02977     0.00369
  E(xc)   -1437.41711 -1435.01631 -1436.89315     0.00007     0.00023    -0.00051
  Local   -3194.86514 -4500.22464 -3309.73120     0.13353     0.10212    -0.10545
  n-local  -948.41497  -979.45178  -965.31655     0.00141     0.00425    -0.01224
  augment   313.69612   319.29841   317.86456     0.00077    -0.00007    -0.00071
  Kinetic  5261.37241  5254.31356  5293.37635     0.00729     0.01032    -0.00589
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.02968     0.19012     0.85335    -0.01957    -0.01505     0.08364
  in kB       2.15891     0.39863     1.78922    -0.04104    -0.03156     0.17537
  external pressure =        1.45 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.115E-02 -.127E-04 -.169E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.140E-02 -.542E-04 -.328E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.152E-02 -.795E-04 0.813E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.873E-03 -.133E-03 -.793E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.746E+01 -.117E+02   -.116E-02 -.104E-03 0.983E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.807E-03 -.344E-03 -.109E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.753E-03 0.188E-03 0.209E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.715E-03 0.168E-03 -.178E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.166E-03 -.191E-03 0.920E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.865E-03 -.112E-03 -.821E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.692E-03 0.308E-03 0.166E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.768E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.140E-03 0.115E-02 -.212E-02
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.108E-02 0.247E-03 0.154E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.150E-02 -.907E-04 -.141E-02
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.633E-03 -.145E-03 0.116E-02
   0.641E+02 -.753E+02 0.128E+03   -.471E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.393E-02 -.880E-03 -.201E-02
   -.819E+02 -.160E+03 -.484E+01   0.912E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.911E-03 -.371E-03 -.556E-03
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.267E-03 -.963E-04 0.429E-03
   -.820E+02 0.160E+03 -.483E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.748E-03 -.313E-03 0.106E-03
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.102E-03 0.375E-04 0.526E-04
   0.999E+01 -.161E+03 0.414E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.339E+02   0.840E-03 0.183E-04 -.124E-02
   -.995E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.338E+02   -.366E-04 0.106E-03 0.157E-02
   0.995E+01 0.161E+03 0.413E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.339E+02   -.367E-03 -.134E-02 -.163E-02
   -.996E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   0.109E-03 -.209E-03 0.178E-02
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   -.930E-03 0.260E-04 0.428E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.901E-03 0.779E-04 -.658E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.795E-03 -.517E-04 0.706E-03
   0.587E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.883E-03 -.147E-03 -.684E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   -.596E-03 0.458E-04 0.564E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.105E-02 0.402E-04 -.569E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.768E-03 -.156E-04 0.760E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.301E+01 0.343E+01 -.636E+01   -.118E-02 -.518E-04 -.870E-03
   -.270E+02 0.110E+03 -.468E+01   0.273E+02 -.118E+03 0.453E+01   -.289E+00 0.777E+01 0.151E+00   0.845E-03 0.169E-04 -.713E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   -.335E-04 0.843E-04 0.738E-03
   -.271E+02 -.110E+03 -.467E+01   0.274E+02 0.118E+03 0.453E+01   -.289E+00 -.777E+01 0.151E+00   -.409E-03 -.411E-03 -.434E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.290E+00 0.777E+01 0.151E+00   0.715E-05 -.560E-04 0.599E-03
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.316E+01 0.372E+01 0.292E+01   -.181E-03 0.194E-04 0.176E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.206E-03 0.195E-04 -.147E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.162E-03 0.244E-04 0.263E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.358E-03 0.929E-05 -.357E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.285E-03 -.873E-05 0.102E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.203E-03 0.349E-04 -.939E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.268E-03 0.794E-05 0.141E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.231E-03 0.688E-04 -.226E-03
   -.709E+01 0.548E+02 -.744E+00   0.740E+01 -.604E+02 0.647E+00   -.312E+00 0.569E+01 0.945E-01   0.243E-03 0.406E-05 -.217E-03
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   0.130E-05 0.486E-04 0.205E-03
   -.709E+01 -.548E+02 -.743E+00   0.741E+01 0.604E+02 0.646E+00   -.312E+00 -.569E+01 0.945E-01   -.109E-03 0.414E-05 -.193E-03
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   -.516E-08 -.408E-04 0.177E-03
   -.117E+02 -.278E+02 0.234E+02   0.123E+02 0.338E+02 -.260E+02   -.508E+00 -.593E+01 0.258E+01   -.124E-03 0.278E-03 0.231E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.337E-04 0.567E-04 0.704E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.173E-03 0.559E-04 -.109E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.243E-04 -.432E-04 0.124E-03
   0.359E+01 0.244E+02 0.305E+02   -.287E+01 -.290E+02 -.353E+02   -.726E+00 0.464E+01 0.479E+01   -.849E-04 -.305E-03 0.135E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.438E-04 -.166E-04 0.203E-04
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.152E-03 0.382E-04 -.132E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.847E-06 0.200E-04 0.114E-03
   -.391E+02 0.942E+00 -.197E+02   0.441E+02 -.197E+01 0.245E+02   -.478E+01 0.102E+01 -.468E+01   -.958E-03 0.109E-03 -.302E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.106E-03 0.226E-04 0.168E-03
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.283E-03 -.136E-04 -.184E-03
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.788E-04 -.159E-04 0.244E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.833E+00 -.615E+01 -.346E+01   0.264E-03 -.446E-03 -.323E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.667E-04 0.179E-04 0.257E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.163E-03 0.272E-04 -.176E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.552E-04 -.189E-04 0.202E-03
   0.157E+02 0.323E+02 -.306E+02   -.153E+02 -.376E+02 0.352E+02   -.433E+00 0.528E+01 -.467E+01   0.125E-03 0.561E-03 -.573E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.742E-04 0.253E-04 0.271E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.680E-04 -.583E-04 -.175E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.300E-04 -.391E-04 0.202E-03
   -.510E+02 0.241E+00 0.469E+02   0.558E+02 0.258E+00 -.500E+02   -.495E+01 -.486E+00 0.302E+01   0.123E-02 -.120E-02 0.681E-02
   0.511E+02 -.347E+00 0.463E+02   -.561E+02 -.113E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.157E-03 0.115E-03 0.653E-03
   -.511E+02 -.348E+00 0.463E+02   0.560E+02 -.113E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   0.762E-03 0.141E-03 -.679E-03
   0.511E+02 0.347E+00 0.463E+02   -.561E+02 0.113E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.786E-04 -.104E-03 0.872E-03
   0.140E+03 0.201E+02 0.406E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.490E-03 0.914E-04 0.151E-02
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.556E-03 0.687E-04 0.897E-03
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.593E-03 -.450E-04 -.107E-02
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.206E-03 -.138E-03 0.763E-03
   -.310E+02 0.555E+01 -.112E+01   0.303E+02 -.569E+01 0.100E+01   0.642E+00 0.145E+00 0.115E+00   -.102E-03 -.471E-03 0.110E-02
   0.310E+02 -.555E+01 -.108E+01   -.304E+02 0.569E+01 0.951E+00   -.634E+00 -.143E+00 0.120E+00   -.543E-03 -.305E-03 -.817E-03
   -.310E+02 -.555E+01 -.111E+01   0.304E+02 0.569E+01 0.985E+00   0.643E+00 -.145E+00 0.118E+00   0.638E-04 -.155E-03 0.361E-02
   0.310E+02 0.555E+01 -.111E+01   -.303E+02 -.569E+01 0.100E+01   -.643E+00 0.142E+00 0.115E+00   0.479E-03 -.854E-03 -.400E-02
 -----------------------------------------------------------------------------------------------
   0.419E-01 0.216E-01 -.870E+02   -.188E-12 -.437E-12 -.181E-12   -.425E-01 -.167E-01 0.868E+02   -.892E-04 -.510E-02 0.826E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.009108     -0.000231      0.001519
      5.85174      4.41008      7.77832         0.008572     -0.000561      0.003069
      7.23227      0.58482      2.05292        -0.008104     -0.000607      0.002713
      1.49040      7.06570      7.77832         0.008233      0.000673      0.002389
      1.17849      1.78907      2.03720        -0.003774      0.007507      0.003332
      7.54419      5.86146      7.76259         0.002062     -0.006383      0.002749
      5.53982      2.03619      2.03720        -0.001641     -0.006569      0.002890
      3.18285      5.61433      7.76259         0.001981      0.006759      0.002006
      3.88750      5.58035      0.47905        -0.002020      0.001362     -0.001384
      4.83517      2.07017      6.20445         0.001928     -0.001564     -0.000787
      8.24884      5.89543      0.47905        -0.001048     -0.001283     -0.000696
      0.47384      1.75509      6.20445        -0.001971     -0.000082     -0.003657
      2.19921      7.04183      0.44383         0.002873     -0.000301     -0.000897
      6.52346      0.60869      6.16923        -0.002803      0.000019     -0.000750
      6.56055      4.43396      0.44383         0.003229      0.000551     -0.000323
      2.16213      3.21657      6.16923        -0.008611     -0.004225      0.002554
      4.95944      4.93485      3.06032         0.001904     -0.004141     -0.006109
      3.76324      2.71567      8.78572        -0.001736      0.004710     -0.005789
      0.59810      6.54093      3.06032         0.002253      0.001841     -0.006161
      8.12457      1.10959      8.78572        -0.001974     -0.004641     -0.005787
      4.40000      4.87738      5.22096         0.000592     -0.006372      0.001694
      4.32268      2.77314     10.94636         0.000111      0.006278      0.002624
      0.03866      6.59841      5.22096         0.000151      0.005956      0.002395
      8.68401      1.05212     10.94636         0.000177     -0.006213      0.001749
      2.37244      2.12406      1.73943         0.016236     -0.015254     -0.014014
      6.35023      5.52646      7.46483        -0.014846      0.016240     -0.013865
      6.73378      1.70120      1.73943         0.013964      0.016324     -0.013505
      1.98889      5.94933      7.46483        -0.014417     -0.016460     -0.014114
      2.81168      6.04831      0.95156        -0.005029     -0.007165      0.012942
      5.91099      1.60222      6.67695         0.004893      0.007814      0.012974
      7.17302      5.42748      0.95156        -0.005708      0.006959      0.012861
      1.54966      2.22304      6.67695         0.013236     -0.002656      0.015284
      4.70718      4.30298      4.13649        -0.001254      0.014307      0.006450
      4.01549      3.34754      9.86189         0.000740     -0.014759      0.004850
      0.34584      7.17281      4.13649        -0.001122     -0.014304      0.006445
      8.37683      0.47772      9.86189         0.000764      0.014613      0.004984
      2.98832      1.39735      1.17067        -0.001103      0.002107      0.001115
      5.73435      6.25318      6.89606         0.001000     -0.002240      0.001099
      7.34966      2.42791      1.17067        -0.000982     -0.002154      0.000992
      1.37301      5.22261      6.89606         0.001259      0.001978      0.001109
      2.37727      5.57205      1.85315         0.000441      0.001142     -0.000545
      6.34540      2.07847      7.57855        -0.000265     -0.001158     -0.000512
      6.73861      5.90374      1.85315         0.000233     -0.001140     -0.000475
      1.98406      1.74679      7.57855        -0.000715      0.000102     -0.000327
      4.76269      3.19589      4.11436        -0.000260      0.001144     -0.001194
      3.95998      4.45464      9.83976         0.000198     -0.000965     -0.001209
      0.40136      0.62937      4.11436        -0.000157     -0.001115     -0.001240
      8.32132      7.02115      9.83976         0.000209      0.000973     -0.001224
      0.71609      4.85159      3.46300         0.003197      0.006316      0.003622
      8.00658      2.79893      9.18840         0.000797     -0.002465      0.001345
      5.07743      6.62420      3.46300        -0.000767     -0.002583      0.001414
      3.64524      1.02633      9.18840         0.000688      0.002510      0.001318
      0.74117      3.15247      3.13074         0.001140      0.004278      0.007465
      7.98150      4.49805      8.85614         0.002878     -0.007596      0.007871
      5.10251      0.67279      3.13074        -0.002832     -0.007550      0.007917
      3.62016      6.97773      8.85614         0.002783      0.007535      0.007769
      1.37824      3.72703      4.60455         0.143053     -0.014649      0.081367
      7.33694      3.92350     10.32994         0.002701     -0.002677     -0.006933
      5.74708      0.09823      4.60455        -0.002763     -0.002679     -0.006960
      2.97560      7.55229     10.32994         0.002749      0.002699     -0.006977
      7.95018      4.68042      4.99747         0.003338     -0.003503     -0.002180
      0.77249      2.97011     10.72287        -0.003601      0.003832     -0.001625
      3.58884      6.79537      4.99747         0.003714      0.003726     -0.001576
      5.13383      0.85515     10.72287        -0.003603     -0.003843     -0.001597
      8.13240      3.03149      5.17369         0.000408      0.006914     -0.004509
      0.59027      4.61903     10.89909         0.000647     -0.006788     -0.003896
      3.77106      0.79377      5.17369        -0.000815     -0.006610     -0.003899
      4.95161      6.85675     10.89909         0.000635      0.006805     -0.003862
      0.63090      3.88174      3.88237        -0.116080      0.011863     -0.088973
      8.09177      3.76879      9.60776        -0.009246      0.005342     -0.001395
      4.99224      7.59405      3.88237         0.009198      0.005361     -0.001504
      3.73043      0.05648      9.60776        -0.009333     -0.005296     -0.001183
      8.04581      3.79255      4.47702        -0.036365     -0.002359     -0.003952
      0.67686      3.85797     10.20242         0.010469      0.004162      0.003756
      3.68447      0.03271      4.47702        -0.010446      0.004159      0.003809
      5.03820      7.61781     10.20242         0.010617     -0.004125      0.003238
      4.72373      3.82033      1.26521         0.000695      0.000753     -0.001490
      3.99894      3.83020      6.99060        -0.002505     -0.001176     -0.002840
      0.36239      0.00493      1.26521         0.000380     -0.000608     -0.002285
      8.36028      7.64559      6.99060        -0.000324      0.001437     -0.001481
 -----------------------------------------------------------------------------------
    total drift:                               -0.000676     -0.000200     -0.159120


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62139786 eV

  energy  without entropy=     -482.63860464  energy(sigma->0) =     -482.62713345

 d Force = 0.1537205E-04[-0.215E-02, 0.218E-02]  d Energy = 0.3242916E-04-0.171E-04
 d Force =-0.6544367E+00[-0.661E+00,-0.648E+00]  d Ewald  =-0.6544440E+00 0.729E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  49/ 66
  Displacement:        2/  2
  Total:              98/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.01: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.92: real time    0.92
     LOOP+:  cpu time   40.99: real time   41.08


----------------------------------------- Iteration  100(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.08: real time    5.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.16: real time    5.17

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3533956E-03  (-0.3119441E-02)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5868019 magnetization 

 Broyden mixing:
  rms(total) = 0.60183E-02    rms(broyden)= 0.60128E-02
  rms(prec ) = 0.66986E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.09403008
  -Hartree energ DENC   =    -10132.59361200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34111549
  PAW double counting   =     28143.74199541   -28904.88432946
  entropy T*S    EENTRO =         0.01721332
  eigenvalues    EBANDS =     -2544.53930171
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62175055 eV

  energy without entropy =     -482.63896386  energy(sigma->0) =     -482.62748832


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  100(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.44: real time    5.45
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.52: real time    5.54

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.1213620E-04  (-0.3418288E-04)
 number of electron     312.0020655 magnetization 
 augmentation part       51.5869050 magnetization 

 Broyden mixing:
  rms(total) = 0.33514E-02    rms(broyden)= 0.33505E-02
  rms(prec ) = 0.36890E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8463
  1.8463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.09403008
  -Hartree energ DENC   =    -10132.55415155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33838026
  PAW double counting   =     28143.11437767   -28904.25625822
  entropy T*S    EENTRO =         0.01719978
  eigenvalues    EBANDS =     -2544.57647903
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62176268 eV

  energy without entropy =     -482.63896247  energy(sigma->0) =     -482.62749594


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  100(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.51: real time    5.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.60: real time    5.61

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.2639002E-05  (-0.3655102E-05)
 number of electron     312.0020656 magnetization 
 augmentation part       51.5869924 magnetization 

 Broyden mixing:
  rms(total) = 0.10533E-02    rms(broyden)= 0.10529E-02
  rms(prec ) = 0.11809E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5669
  0.9866  2.1471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.09403008
  -Hartree energ DENC   =    -10132.53411611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33670974
  PAW double counting   =     28142.56694674   -28903.70813583
  entropy T*S    EENTRO =         0.01718741
  eigenvalues    EBANDS =     -2544.59552568
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62176532 eV

  energy without entropy =     -482.63895274  energy(sigma->0) =     -482.62749446


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  100(   4)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.52: real time    5.53
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.56: real time    5.58

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) :-0.6675323E-06  (-0.4697650E-06)
 number of electron     312.0020656 magnetization 
 augmentation part       51.5869924 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.09403008
  -Hartree energ DENC   =    -10132.54322306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33707974
  PAW double counting   =     28142.37654886   -28903.51781087
  entropy T*S    EENTRO =         0.01718949
  eigenvalues    EBANDS =     -2544.58671855
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62176599 eV

  energy without entropy =     -482.63895548  energy(sigma->0) =     -482.62749582


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8691
   2-  1s   -505.8694
   3-  1s   -505.8692
   4-  1s   -505.8692
   5-  1s   -506.0272
   6-  1s   -506.0271
   7-  1s   -506.0269
   8-  1s   -506.0269
   9-  1s   -506.0318
  10-  1s   -506.0316
  11-  1s   -506.0317
  12-  1s   -506.0303
  13-  1s   -506.1468
  14-  1s   -506.1467
  15-  1s   -506.1467
  16-  1s   -506.1440
  17-  1s   -505.9744
  18-  1s   -505.9736
  19-  1s   -505.9743
  20-  1s   -505.9737
  21-  1s   -505.9167
  22-  1s   -505.9160
  23-  1s   -505.9170
  24-  1s   -505.9160
  25-  1s   -267.2573
  26-  1s   -267.2574
  27-  1s   -267.2573
  28-  1s   -267.2574
  29-  1s   -267.3741
  30-  1s   -267.3738
  31-  1s   -267.3739
  32-  1s   -267.3723
  33-  1s   -267.2754
  34-  1s   -267.2748
  35-  1s   -267.2755
  36-  1s   -267.2749
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3170
  70-  1s   -378.3145
  71-  1s   -378.3143
  72-  1s   -378.3142
  73-  1s   -376.6174
  74-  1s   -376.6138
  75-  1s   -376.6138
  76-  1s   -376.6138
  77-  1s  -9518.5428  2s  -1151.9868  2p   -997.6371  3s   -123.5713  3p    -77.7687
     
  78-  1s  -9518.5428  2s  -1151.9868  2p   -997.6371  3s   -123.5712  3p    -77.7685
     
  79-  1s  -9518.5429  2s  -1151.9870  2p   -997.6372  3s   -123.5715  3p    -77.7688
     
  80-  1s  -9518.5433  2s  -1151.9873  2p   -997.6376  3s   -123.5717  3p    -77.7690
     

 E-fermi :  -0.6832     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0691      2.00000
      2     -22.0253      2.00000
      3     -21.9412      2.00000
      4     -21.9389      2.00000
      5     -21.8682      2.00000
      6     -21.8675      2.00000
      7     -21.8351      2.00000
      8     -21.8231      2.00000
      9     -21.8087      2.00000
     10     -21.7901      2.00000
     11     -21.7843      2.00000
     12     -21.7674      2.00000
     13     -20.0430      2.00000
     14     -20.0359      2.00000
     15     -20.0326      2.00000
     16     -20.0312      2.00000
     17     -19.8453      2.00000
     18     -19.7945      2.00000
     19     -19.6579      2.00000
     20     -19.6534      2.00000
     21     -19.5992      2.00000
     22     -19.5809      2.00000
     23     -19.5562      2.00000
     24     -19.5425      2.00000
     25     -19.5184      2.00000
     26     -19.4684      2.00000
     27     -19.4673      2.00000
     28     -19.4650      2.00000
     29     -14.4720      2.00000
     30     -14.4686      2.00000
     31     -14.4629      2.00000
     32     -14.4611      2.00000
     33      -9.9363      2.00000
     34      -9.8822      2.00000
     35      -9.8632      2.00000
     36      -9.8046      2.00000
     37      -9.7419      2.00000
     38      -9.6710      2.00000
     39      -9.5972      2.00000
     40      -9.5915      2.00000
     41      -9.2705      2.00000
     42      -9.1524      2.00000
     43      -9.1301      2.00000
     44      -9.0392      2.00000
     45      -8.5982      2.00000
     46      -8.5961      2.00000
     47      -8.5908      2.00000
     48      -8.5698      2.00000
     49      -8.5230      2.00000
     50      -8.5213      2.00000
     51      -8.2663      2.00000
     52      -8.2485      2.00000
     53      -8.2343      2.00000
     54      -8.2261      2.00000
     55      -7.8158      2.00000
     56      -7.6449      2.00000
     57      -7.6277      2.00000
     58      -7.6088      2.00000
     59      -7.5386      2.00000
     60      -7.4427      2.00000
     61      -7.4294      2.00000
     62      -7.4196      2.00000
     63      -7.3521      2.00000
     64      -7.3360      2.00000
     65      -7.1531      2.00000
     66      -7.1370      2.00000
     67      -7.1297      2.00000
     68      -7.0488      2.00000
     69      -6.8059      2.00000
     70      -6.7699      2.00000
     71      -6.7395      2.00000
     72      -6.7287      2.00000
     73      -6.6529      2.00000
     74      -6.5494      2.00000
     75      -6.4862      2.00000
     76      -6.3975      2.00000
     77      -6.2658      2.00000
     78      -6.2069      2.00000
     79      -6.1103      2.00000
     80      -6.0829      2.00000
     81      -6.0535      2.00000
     82      -5.9076      2.00000
     83      -5.7574      2.00000
     84      -5.7155      2.00000
     85      -5.6809      2.00000
     86      -5.5974      2.00000
     87      -5.5749      2.00000
     88      -5.5548      2.00000
     89      -5.4950      2.00000
     90      -5.4481      2.00000
     91      -5.4177      2.00000
     92      -5.4024      2.00000
     93      -5.3015      2.00000
     94      -5.2335      2.00000
     95      -5.1431      2.00000
     96      -5.0656      2.00000
     97      -4.9864      2.00000
     98      -4.9591      2.00000
     99      -4.8244      2.00000
    100      -4.7696      2.00000
    101      -4.7547      2.00000
    102      -4.6330      2.00000
    103      -4.5851      2.00000
    104      -4.5690      2.00000
    105      -4.5180      2.00000
    106      -4.4818      2.00000
    107      -4.4391      2.00000
    108      -4.4190      2.00000
    109      -4.2604      2.00000
    110      -4.2429      2.00000
    111      -4.2034      2.00000
    112      -4.1351      2.00000
    113      -4.0990      2.00000
    114      -3.8958      2.00000
    115      -3.7721      2.00000
    116      -3.7670      2.00000
    117      -3.7463      2.00000
    118      -3.3496      2.00000
    119      -2.9818      2.00000
    120      -2.8441      2.00000
    121      -2.8104      2.00000
    122      -2.7216      2.00000
    123      -2.6721      2.00000
    124      -2.6622      2.00000
    125      -2.5898      2.00000
    126      -2.5050      2.00000
    127      -2.4761      2.00000
    128      -2.4434      2.00000
    129      -2.3611      2.00000
    130      -2.3130      2.00000
    131      -2.2922      2.00000
    132      -2.2894      2.00000
    133      -2.2026      2.00000
    134      -2.1680      2.00000
    135      -2.1075      2.00000
    136      -2.0872      2.00000
    137      -2.0759      2.00000
    138      -2.0560      2.00000
    139      -1.8705      2.00000
    140      -1.8644      2.00000
    141      -1.8264      2.00000
    142      -1.6531      2.00000
    143      -1.6411      2.00000
    144      -1.6302      2.00000
    145      -1.3526      2.00000
    146      -1.3060      2.00000
    147      -1.3057      2.00000
    148      -1.2424      2.00000
    149      -1.2416      2.00000
    150      -1.2150      2.00000
    151      -1.1653      2.00000
    152      -1.0582      2.00000
    153      -1.0283      2.00001
    154      -0.8156      2.06826
    155      -0.7467      1.87041
    156      -0.6971      1.23415
    157       3.5930      0.00000
    158       3.6317      0.00000
    159       3.6916      0.00000
    160       3.7630      0.00000
    161       3.7824      0.00000
    162       3.8890      0.00000
    163       4.0248      0.00000
    164       4.0737      0.00000
    165       4.1127      0.00000
    166       4.1257      0.00000
    167       4.2116      0.00000
    168       4.3917      0.00000
    169       4.6194      0.00000
    170       5.1042      0.00000
    171       5.7013      0.00000
    172       5.8609      0.00000
    173       6.0734      0.00000
    174       6.1388      0.00000
    175       6.3192      0.00000
    176       6.3981      0.00000
    177       6.5797      0.00000
    178       6.5967      0.00000
    179       6.7141      0.00000
    180       6.7662      0.00000
    181       6.8683      0.00000
    182       7.1124      0.00000
    183       7.1323      0.00000
    184       7.4112      0.00000
    185       7.4692      0.00000
    186       7.6089      0.00000
    187       7.7287      0.00000
    188       7.7436      0.00000
    189       7.8667      0.00000
    190       7.9221      0.00000
    191       8.0121      0.00000
    192       8.2308      0.00000
    193       8.2322      0.00000
    194       8.2661      0.00000
    195       8.3177      0.00000
    196       8.4356      0.00000
    197       8.5587      0.00000
    198       8.7078      0.00000
    199       8.7358      0.00000
    200       8.7646      0.00000
    201       8.9235      0.00000
    202       9.0861      0.00000
    203       9.2606      0.00000
    204       9.2762      0.00000
    205       9.2801      0.00000
    206       9.3813      0.00000
    207       9.4434      0.00000
    208       9.5957      0.00000
    209       9.7447      0.00000
    210       9.7471      0.00000
    211       9.7605      0.00000
    212       9.9054      0.00000
    213       9.9972      0.00000
    214      10.1734      0.00000
    215      10.1799      0.00000
    216      10.1924      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0428      2.00000
      2     -22.0041      2.00000
      3     -21.9824      2.00000
      4     -21.9597      2.00000
      5     -21.8560      2.00000
      6     -21.8536      2.00000
      7     -21.8358      2.00000
      8     -21.8296      2.00000
      9     -21.8071      2.00000
     10     -21.7997      2.00000
     11     -21.7816      2.00000
     12     -21.7717      2.00000
     13     -20.0407      2.00000
     14     -20.0356      2.00000
     15     -20.0336      2.00000
     16     -20.0321      2.00000
     17     -19.8033      2.00000
     18     -19.7596      2.00000
     19     -19.7124      2.00000
     20     -19.6902      2.00000
     21     -19.5781      2.00000
     22     -19.5605      2.00000
     23     -19.5500      2.00000
     24     -19.5419      2.00000
     25     -19.5153      2.00000
     26     -19.4889      2.00000
     27     -19.4733      2.00000
     28     -19.4719      2.00000
     29     -14.4704      2.00000
     30     -14.4666      2.00000
     31     -14.4642      2.00000
     32     -14.4627      2.00000
     33      -9.9201      2.00000
     34      -9.8901      2.00000
     35      -9.8379      2.00000
     36      -9.8090      2.00000
     37      -9.7196      2.00000
     38      -9.6568      2.00000
     39      -9.6431      2.00000
     40      -9.6178      2.00000
     41      -9.2395      2.00000
     42      -9.1817      2.00000
     43      -9.0572      2.00000
     44      -9.0248      2.00000
     45      -8.6115      2.00000
     46      -8.6021      2.00000
     47      -8.5878      2.00000
     48      -8.5773      2.00000
     49      -8.4771      2.00000
     50      -8.4177      2.00000
     51      -8.3022      2.00000
     52      -8.2610      2.00000
     53      -8.2450      2.00000
     54      -8.1940      2.00000
     55      -8.1131      2.00000
     56      -7.9645      2.00000
     57      -7.5914      2.00000
     58      -7.5272      2.00000
     59      -7.4520      2.00000
     60      -7.4184      2.00000
     61      -7.4180      2.00000
     62      -7.3911      2.00000
     63      -7.3869      2.00000
     64      -7.3547      2.00000
     65      -7.1434      2.00000
     66      -7.1299      2.00000
     67      -7.0802      2.00000
     68      -7.0578      2.00000
     69      -6.7838      2.00000
     70      -6.7303      2.00000
     71      -6.6839      2.00000
     72      -6.6359      2.00000
     73      -6.5888      2.00000
     74      -6.5630      2.00000
     75      -6.4222      2.00000
     76      -6.3955      2.00000
     77      -6.3061      2.00000
     78      -6.2466      2.00000
     79      -6.2126      2.00000
     80      -6.1386      2.00000
     81      -5.9826      2.00000
     82      -5.8485      2.00000
     83      -5.8424      2.00000
     84      -5.7265      2.00000
     85      -5.6899      2.00000
     86      -5.6155      2.00000
     87      -5.5820      2.00000
     88      -5.5562      2.00000
     89      -5.5080      2.00000
     90      -5.4911      2.00000
     91      -5.4288      2.00000
     92      -5.4172      2.00000
     93      -5.1947      2.00000
     94      -5.1609      2.00000
     95      -5.1483      2.00000
     96      -5.0744      2.00000
     97      -4.8648      2.00000
     98      -4.8109      2.00000
     99      -4.7855      2.00000
    100      -4.6898      2.00000
    101      -4.6792      2.00000
    102      -4.6262      2.00000
    103      -4.6240      2.00000
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    105      -4.5649      2.00000
    106      -4.5113      2.00000
    107      -4.4947      2.00000
    108      -4.4374      2.00000
    109      -4.2505      2.00000
    110      -4.2286      2.00000
    111      -4.1593      2.00000
    112      -4.1433      2.00000
    113      -4.1032      2.00000
    114      -4.0446      2.00000
    115      -4.0235      2.00000
    116      -3.9781      2.00000
    117      -3.6303      2.00000
    118      -3.2884      2.00000
    119      -3.2714      2.00000
    120      -3.1068      2.00000
    121      -2.6447      2.00000
    122      -2.6419      2.00000
    123      -2.5920      2.00000
    124      -2.5395      2.00000
    125      -2.4775      2.00000
    126      -2.4316      2.00000
    127      -2.3995      2.00000
    128      -2.3953      2.00000
    129      -2.3094      2.00000
    130      -2.2702      2.00000
    131      -2.2414      2.00000
    132      -2.2004      2.00000
    133      -2.1936      2.00000
    134      -2.1637      2.00000
    135      -2.1442      2.00000
    136      -2.1194      2.00000
    137      -2.0769      2.00000
    138      -2.0134      2.00000
    139      -1.9753      2.00000
    140      -1.8601      2.00000
    141      -1.8550      2.00000
    142      -1.7258      2.00000
    143      -1.6653      2.00000
    144      -1.6590      2.00000
    145      -1.3645      2.00000
    146      -1.2940      2.00000
    147      -1.2862      2.00000
    148      -1.2705      2.00000
    149      -1.1882      2.00000
    150      -1.1805      2.00000
    151      -1.0925      2.00000
    152      -1.0399      2.00001
    153      -0.9930      2.00011
    154      -0.9055      2.00728
    155      -0.8505      2.03943
    156      -0.8220      2.06439
    157       3.6027      0.00000
    158       3.6734      0.00000
    159       3.7489      0.00000
    160       3.8153      0.00000
    161       3.8480      0.00000
    162       3.8716      0.00000
    163       3.9513      0.00000
    164       3.9865      0.00000
    165       4.0916      0.00000
    166       4.1527      0.00000
    167       4.2195      0.00000
    168       4.3334      0.00000
    169       4.8233      0.00000
    170       5.2867      0.00000
    171       5.2946      0.00000
    172       5.6494      0.00000
    173       6.0295      0.00000
    174       6.0914      0.00000
    175       6.2617      0.00000
    176       6.3017      0.00000
    177       6.5860      0.00000
    178       6.6039      0.00000
    179       6.7462      0.00000
    180       6.8535      0.00000
    181       6.9318      0.00000
    182       7.0514      0.00000
    183       7.1397      0.00000
    184       7.2957      0.00000
    185       7.4430      0.00000
    186       7.5850      0.00000
    187       7.6261      0.00000
    188       7.8732      0.00000
    189       7.9649      0.00000
    190       7.9939      0.00000
    191       8.1642      0.00000
    192       8.1966      0.00000
    193       8.3432      0.00000
    194       8.4214      0.00000
    195       8.4653      0.00000
    196       8.5282      0.00000
    197       8.6286      0.00000
    198       8.7014      0.00000
    199       8.7916      0.00000
    200       8.9031      0.00000
    201       9.0019      0.00000
    202       9.1247      0.00000
    203       9.1631      0.00000
    204       9.2237      0.00000
    205       9.2480      0.00000
    206       9.2974      0.00000
    207       9.3247      0.00000
    208       9.5391      0.00000
    209       9.6531      0.00000
    210       9.7180      0.00000
    211       9.9634      0.00000
    212      10.0200      0.00000
    213      10.0677      0.00000
    214      10.0995      0.00000
    215      10.1430      0.00000
    216      10.1591      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0383      2.00000
      2     -22.0111      2.00000
      3     -21.9322      2.00000
      4     -21.9301      2.00000
      5     -21.9005      2.00000
      6     -21.8935      2.00000
      7     -21.8297      2.00000
      8     -21.8238      2.00000
      9     -21.8069      2.00000
     10     -21.7993      2.00000
     11     -21.7889      2.00000
     12     -21.7740      2.00000
     13     -20.0385      2.00000
     14     -20.0345      2.00000
     15     -20.0321      2.00000
     16     -20.0317      2.00000
     17     -19.8126      2.00000
     18     -19.7775      2.00000
     19     -19.6551      2.00000
     20     -19.6457      2.00000
     21     -19.6371      2.00000
     22     -19.6326      2.00000
     23     -19.5344      2.00000
     24     -19.5311      2.00000
     25     -19.4987      2.00000
     26     -19.4781      2.00000
     27     -19.4731      2.00000
     28     -19.4712      2.00000
     29     -14.4703      2.00000
     30     -14.4666      2.00000
     31     -14.4640      2.00000
     32     -14.4627      2.00000
     33      -9.8440      2.00000
     34      -9.7940      2.00000
     35      -9.7736      2.00000
     36      -9.7055      2.00000
     37      -9.6744      2.00000
     38      -9.6375      2.00000
     39      -9.5733      2.00000
     40      -9.5267      2.00000
     41      -9.4221      2.00000
     42      -9.2922      2.00000
     43      -9.2451      2.00000
     44      -9.2041      2.00000
     45      -8.7068      2.00000
     46      -8.6962      2.00000
     47      -8.5780      2.00000
     48      -8.5740      2.00000
     49      -8.4458      2.00000
     50      -8.4303      2.00000
     51      -8.2688      2.00000
     52      -8.2588      2.00000
     53      -8.2125      2.00000
     54      -8.1860      2.00000
     55      -8.0551      2.00000
     56      -7.9380      2.00000
     57      -7.5536      2.00000
     58      -7.5180      2.00000
     59      -7.4887      2.00000
     60      -7.4621      2.00000
     61      -7.4228      2.00000
     62      -7.3792      2.00000
     63      -7.3588      2.00000
     64      -7.3423      2.00000
     65      -7.1019      2.00000
     66      -7.1001      2.00000
     67      -7.0734      2.00000
     68      -7.0377      2.00000
     69      -6.7312      2.00000
     70      -6.6749      2.00000
     71      -6.6705      2.00000
     72      -6.6219      2.00000
     73      -6.5951      2.00000
     74      -6.5836      2.00000
     75      -6.4891      2.00000
     76      -6.4872      2.00000
     77      -6.3050      2.00000
     78      -6.3005      2.00000
     79      -6.2249      2.00000
     80      -6.2184      2.00000
     81      -6.0018      2.00000
     82      -5.9199      2.00000
     83      -5.7780      2.00000
     84      -5.7510      2.00000
     85      -5.6537      2.00000
     86      -5.5919      2.00000
     87      -5.5792      2.00000
     88      -5.5466      2.00000
     89      -5.5106      2.00000
     90      -5.4606      2.00000
     91      -5.4115      2.00000
     92      -5.3729      2.00000
     93      -5.2122      2.00000
     94      -5.1962      2.00000
     95      -5.0995      2.00000
     96      -5.0973      2.00000
     97      -4.8518      2.00000
     98      -4.8303      2.00000
     99      -4.7709      2.00000
    100      -4.7232      2.00000
    101      -4.6759      2.00000
    102      -4.6626      2.00000
    103      -4.6122      2.00000
    104      -4.5612      2.00000
    105      -4.5477      2.00000
    106      -4.5122      2.00000
    107      -4.4850      2.00000
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    109      -4.2616      2.00000
    110      -4.2404      2.00000
    111      -4.2059      2.00000
    112      -4.2025      2.00000
    113      -4.1596      2.00000
    114      -4.0602      2.00000
    115      -4.0582      2.00000
    116      -4.0020      2.00000
    117      -3.4905      2.00000
    118      -3.2125      2.00000
    119      -3.0636      2.00000
    120      -2.9916      2.00000
    121      -2.6181      2.00000
    122      -2.6125      2.00000
    123      -2.5431      2.00000
    124      -2.5334      2.00000
    125      -2.4466      2.00000
    126      -2.4227      2.00000
    127      -2.4092      2.00000
    128      -2.3024      2.00000
    129      -2.3018      2.00000
    130      -2.2636      2.00000
    131      -2.2497      2.00000
    132      -2.1937      2.00000
    133      -2.1835      2.00000
    134      -2.1642      2.00000
    135      -2.1168      2.00000
    136      -2.1049      2.00000
    137      -2.0172      2.00000
    138      -2.0168      2.00000
    139      -1.9465      2.00000
    140      -1.9212      2.00000
    141      -1.8350      2.00000
    142      -1.8174      2.00000
    143      -1.7745      2.00000
    144      -1.7218      2.00000
    145      -1.4768      2.00000
    146      -1.4476      2.00000
    147      -1.2748      2.00000
    148      -1.2677      2.00000
    149      -1.1786      2.00000
    150      -1.1459      2.00000
    151      -1.0651      2.00000
    152      -1.0286      2.00001
    153      -1.0068      2.00005
    154      -0.8852      2.01498
    155      -0.8641      2.02812
    156      -0.8229      2.06375
    157       3.5488      0.00000
    158       3.5734      0.00000
    159       3.7215      0.00000
    160       3.7604      0.00000
    161       3.8019      0.00000
    162       3.8604      0.00000
    163       3.9233      0.00000
    164       3.9592      0.00000
    165       4.1969      0.00000
    166       4.2071      0.00000
    167       4.2895      0.00000
    168       4.3673      0.00000
    169       4.9107      0.00000
    170       5.3493      0.00000
    171       5.5831      0.00000
    172       5.7685      0.00000
    173       6.0286      0.00000
    174       6.1439      0.00000
    175       6.1574      0.00000
    176       6.3169      0.00000
    177       6.3358      0.00000
    178       6.4101      0.00000
    179       6.5732      0.00000
    180       6.7096      0.00000
    181       6.9482      0.00000
    182       6.9760      0.00000
    183       7.1228      0.00000
    184       7.1965      0.00000
    185       7.6618      0.00000
    186       7.6808      0.00000
    187       7.8110      0.00000
    188       7.9211      0.00000
    189       7.9336      0.00000
    190       8.0552      0.00000
    191       8.0910      0.00000
    192       8.1271      0.00000
    193       8.2226      0.00000
    194       8.2380      0.00000
    195       8.3946      0.00000
    196       8.5070      0.00000
    197       8.5411      0.00000
    198       8.6675      0.00000
    199       8.8135      0.00000
    200       8.8989      0.00000
    201       8.9024      0.00000
    202       9.0856      0.00000
    203       9.1809      0.00000
    204       9.2044      0.00000
    205       9.2534      0.00000
    206       9.4722      0.00000
    207       9.5548      0.00000
    208       9.6819      0.00000
    209       9.7510      0.00000
    210       9.8045      0.00000
    211       9.8844      0.00000
    212       9.9218      0.00000
    213       9.9916      0.00000
    214      10.0899      0.00000
    215      10.1243      0.00000
    216      10.2183      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0166      2.00000
      2     -21.9930      2.00000
      3     -21.9655      2.00000
      4     -21.9516      2.00000
      5     -21.8781      2.00000
      6     -21.8760      2.00000
      7     -21.8425      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7758      2.00000
     13     -20.0379      2.00000
     14     -20.0341      2.00000
     15     -20.0326      2.00000
     16     -20.0316      2.00000
     17     -19.7778      2.00000
     18     -19.7486      2.00000
     19     -19.6995      2.00000
     20     -19.6818      2.00000
     21     -19.6025      2.00000
     22     -19.6014      2.00000
     23     -19.5471      2.00000
     24     -19.5450      2.00000
     25     -19.5061      2.00000
     26     -19.5009      2.00000
     27     -19.4688      2.00000
     28     -19.4640      2.00000
     29     -14.4697      2.00000
     30     -14.4656      2.00000
     31     -14.4644      2.00000
     32     -14.4635      2.00000
     33      -9.8341      2.00000
     34      -9.8048      2.00000
     35      -9.7554      2.00000
     36      -9.7148      2.00000
     37      -9.6379      2.00000
     38      -9.6263      2.00000
     39      -9.5851      2.00000
     40      -9.5593      2.00000
     41      -9.3849      2.00000
     42      -9.2988      2.00000
     43      -9.2661      2.00000
     44      -9.2203      2.00000
     45      -8.7176      2.00000
     46      -8.7057      2.00000
     47      -8.5846      2.00000
     48      -8.5757      2.00000
     49      -8.4125      2.00000
     50      -8.3601      2.00000
     51      -8.3032      2.00000
     52      -8.2817      2.00000
     53      -8.2119      2.00000
     54      -8.1348      2.00000
     55      -8.1152      2.00000
     56      -7.9876      2.00000
     57      -7.5384      2.00000
     58      -7.5192      2.00000
     59      -7.4927      2.00000
     60      -7.4694      2.00000
     61      -7.3986      2.00000
     62      -7.3756      2.00000
     63      -7.3632      2.00000
     64      -7.3448      2.00000
     65      -7.0976      2.00000
     66      -7.0920      2.00000
     67      -7.0760      2.00000
     68      -7.0476      2.00000
     69      -6.7523      2.00000
     70      -6.6885      2.00000
     71      -6.6775      2.00000
     72      -6.6445      2.00000
     73      -6.5740      2.00000
     74      -6.5545      2.00000
     75      -6.4765      2.00000
     76      -6.4296      2.00000
     77      -6.3227      2.00000
     78      -6.3090      2.00000
     79      -6.2450      2.00000
     80      -6.2017      2.00000
     81      -5.9883      2.00000
     82      -5.9260      2.00000
     83      -5.8110      2.00000
     84      -5.7781      2.00000
     85      -5.6408      2.00000
     86      -5.6082      2.00000
     87      -5.5734      2.00000
     88      -5.5392      2.00000
     89      -5.5030      2.00000
     90      -5.4847      2.00000
     91      -5.4169      2.00000
     92      -5.3655      2.00000
     93      -5.2235      2.00000
     94      -5.1639      2.00000
     95      -5.1188      2.00000
     96      -5.1045      2.00000
     97      -4.8879      2.00000
     98      -4.8296      2.00000
     99      -4.7760      2.00000
    100      -4.7381      2.00000
    101      -4.6964      2.00000
    102      -4.6691      2.00000
    103      -4.6249      2.00000
    104      -4.6127      2.00000
    105      -4.5833      2.00000
    106      -4.5136      2.00000
    107      -4.4625      2.00000
    108      -4.4260      2.00000
    109      -4.2657      2.00000
    110      -4.2481      2.00000
    111      -4.2406      2.00000
    112      -4.2163      2.00000
    113      -4.1149      2.00000
    114      -4.0406      2.00000
    115      -4.0109      2.00000
    116      -3.8816      2.00000
    117      -3.3341      2.00000
    118      -3.1307      2.00000
    119      -2.9350      2.00000
    120      -2.8808      2.00000
    121      -2.8040      2.00000
    122      -2.7636      2.00000
    123      -2.6223      2.00000
    124      -2.5353      2.00000
    125      -2.4782      2.00000
    126      -2.4229      2.00000
    127      -2.3656      2.00000
    128      -2.3336      2.00000
    129      -2.2973      2.00000
    130      -2.2730      2.00000
    131      -2.2432      2.00000
    132      -2.2122      2.00000
    133      -2.1743      2.00000
    134      -2.1128      2.00000
    135      -2.0782      2.00000
    136      -2.0483      2.00000
    137      -2.0132      2.00000
    138      -1.9909      2.00000
    139      -1.9606      2.00000
    140      -1.9283      2.00000
    141      -1.8614      2.00000
    142      -1.8002      2.00000
    143      -1.7547      2.00000
    144      -1.7387      2.00000
    145      -1.4826      2.00000
    146      -1.4486      2.00000
    147      -1.3476      2.00000
    148      -1.2889      2.00000
    149      -1.2334      2.00000
    150      -1.1691      2.00000
    151      -1.1341      2.00000
    152      -1.1052      2.00000
    153      -0.9571      2.00074
    154      -0.8919      2.01194
    155      -0.8303      2.05778
    156      -0.7746      2.02746
    157       3.5958      0.00000
    158       3.6408      0.00000
    159       3.7021      0.00000
    160       3.7619      0.00000
    161       3.8259      0.00000
    162       3.8757      0.00000
    163       3.9053      0.00000
    164       3.9478      0.00000
    165       4.1306      0.00000
    166       4.2147      0.00000
    167       4.2624      0.00000
    168       4.3309      0.00000
    169       5.0680      0.00000
    170       5.4356      0.00000
    171       5.5029      0.00000
    172       5.7113      0.00000
    173       5.8471      0.00000
    174       5.9913      0.00000
    175       6.0467      0.00000
    176       6.1659      0.00000
    177       6.3459      0.00000
    178       6.3964      0.00000
    179       6.4606      0.00000
    180       6.6033      0.00000
    181       7.0557      0.00000
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    183       7.2669      0.00000
    184       7.3400      0.00000
    185       7.6644      0.00000
    186       7.7632      0.00000
    187       7.8518      0.00000
    188       7.9513      0.00000
    189       8.0361      0.00000
    190       8.0691      0.00000
    191       8.1397      0.00000
    192       8.2209      0.00000
    193       8.3415      0.00000
    194       8.3706      0.00000
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    196       8.4786      0.00000
    197       8.6130      0.00000
    198       8.6651      0.00000
    199       8.8281      0.00000
    200       8.9436      0.00000
    201       9.0528      0.00000
    202       9.1156      0.00000
    203       9.1689      0.00000
    204       9.2755      0.00000
    205       9.3032      0.00000
    206       9.4133      0.00000
    207       9.5103      0.00000
    208       9.5741      0.00000
    209       9.6620      0.00000
    210       9.7465      0.00000
    211       9.8148      0.00000
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    213       9.9864      0.00000
    214      10.0337      0.00000
    215      10.1087      0.00000
    216      10.1511      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0428      2.00000
      2     -22.0041      2.00000
      3     -21.9823      2.00000
      4     -21.9597      2.00000
      5     -21.8559      2.00000
      6     -21.8537      2.00000
      7     -21.8360      2.00000
      8     -21.8294      2.00000
      9     -21.8071      2.00000
     10     -21.7997      2.00000
     11     -21.7816      2.00000
     12     -21.7717      2.00000
     13     -20.0405      2.00000
     14     -20.0359      2.00000
     15     -20.0336      2.00000
     16     -20.0320      2.00000
     17     -19.8033      2.00000
     18     -19.7596      2.00000
     19     -19.7124      2.00000
     20     -19.6902      2.00000
     21     -19.5781      2.00000
     22     -19.5606      2.00000
     23     -19.5500      2.00000
     24     -19.5419      2.00000
     25     -19.5153      2.00000
     26     -19.4889      2.00000
     27     -19.4733      2.00000
     28     -19.4719      2.00000
     29     -14.4704      2.00000
     30     -14.4666      2.00000
     31     -14.4642      2.00000
     32     -14.4627      2.00000
     33      -9.9201      2.00000
     34      -9.8902      2.00000
     35      -9.8377      2.00000
     36      -9.8091      2.00000
     37      -9.7197      2.00000
     38      -9.6566      2.00000
     39      -9.6429      2.00000
     40      -9.6180      2.00000
     41      -9.2397      2.00000
     42      -9.1816      2.00000
     43      -9.0573      2.00000
     44      -9.0246      2.00000
     45      -8.6118      2.00000
     46      -8.6020      2.00000
     47      -8.5876      2.00000
     48      -8.5773      2.00000
     49      -8.4770      2.00000
     50      -8.4174      2.00000
     51      -8.3015      2.00000
     52      -8.2633      2.00000
     53      -8.2464      2.00000
     54      -8.1921      2.00000
     55      -8.1116      2.00000
     56      -7.9654      2.00000
     57      -7.5914      2.00000
     58      -7.5273      2.00000
     59      -7.4516      2.00000
     60      -7.4186      2.00000
     61      -7.4182      2.00000
     62      -7.3912      2.00000
     63      -7.3868      2.00000
     64      -7.3546      2.00000
     65      -7.1431      2.00000
     66      -7.1302      2.00000
     67      -7.0805      2.00000
     68      -7.0576      2.00000
     69      -6.7838      2.00000
     70      -6.7303      2.00000
     71      -6.6841      2.00000
     72      -6.6360      2.00000
     73      -6.5886      2.00000
     74      -6.5629      2.00000
     75      -6.4222      2.00000
     76      -6.3954      2.00000
     77      -6.3059      2.00000
     78      -6.2468      2.00000
     79      -6.2126      2.00000
     80      -6.1387      2.00000
     81      -5.9827      2.00000
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     90      -5.4912      2.00000
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     93      -5.1947      2.00000
     94      -5.1609      2.00000
     95      -5.1483      2.00000
     96      -5.0743      2.00000
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    116      -3.9781      2.00000
    117      -3.6303      2.00000
    118      -3.2884      2.00000
    119      -3.2715      2.00000
    120      -3.1067      2.00000
    121      -2.6444      2.00000
    122      -2.6421      2.00000
    123      -2.5922      2.00000
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    125      -2.4780      2.00000
    126      -2.4317      2.00000
    127      -2.3988      2.00000
    128      -2.3956      2.00000
    129      -2.3096      2.00000
    130      -2.2699      2.00000
    131      -2.2412      2.00000
    132      -2.2004      2.00000
    133      -2.1932      2.00000
    134      -2.1640      2.00000
    135      -2.1444      2.00000
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    138      -2.0132      2.00000
    139      -1.9754      2.00000
    140      -1.8600      2.00000
    141      -1.8550      2.00000
    142      -1.7258      2.00000
    143      -1.6653      2.00000
    144      -1.6590      2.00000
    145      -1.3644      2.00000
    146      -1.2942      2.00000
    147      -1.2861      2.00000
    148      -1.2707      2.00000
    149      -1.1882      2.00000
    150      -1.1801      2.00000
    151      -1.0924      2.00000
    152      -1.0399      2.00001
    153      -0.9933      2.00010
    154      -0.9056      2.00726
    155      -0.8503      2.03966
    156      -0.8220      2.06437
    157       3.6027      0.00000
    158       3.6734      0.00000
    159       3.7488      0.00000
    160       3.8155      0.00000
    161       3.8479      0.00000
    162       3.8715      0.00000
    163       3.9512      0.00000
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    165       4.0916      0.00000
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    167       4.2194      0.00000
    168       4.3334      0.00000
    169       4.8233      0.00000
    170       5.2867      0.00000
    171       5.2947      0.00000
    172       5.6492      0.00000
    173       6.0293      0.00000
    174       6.0915      0.00000
    175       6.2617      0.00000
    176       6.3020      0.00000
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    178       6.6036      0.00000
    179       6.7455      0.00000
    180       6.8533      0.00000
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    182       7.0516      0.00000
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    184       7.2962      0.00000
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    197       8.6288      0.00000
    198       8.7018      0.00000
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    200       8.9034      0.00000
    201       9.0021      0.00000
    202       9.1243      0.00000
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    206       9.2981      0.00000
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    211       9.9636      0.00000
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    213      10.0672      0.00000
    214      10.0991      0.00000
    215      10.1438      0.00000
    216      10.1588      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0164      2.00000
      2     -21.9932      2.00000
      3     -21.9652      2.00000
      4     -21.9519      2.00000
      5     -21.8781      2.00000
      6     -21.8757      2.00000
      7     -21.8427      2.00000
      8     -21.8354      2.00000
      9     -21.8123      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7759      2.00000
     13     -20.0378      2.00000
     14     -20.0344      2.00000
     15     -20.0323      2.00000
     16     -20.0316      2.00000
     17     -19.7776      2.00000
     18     -19.7489      2.00000
     19     -19.6992      2.00000
     20     -19.6822      2.00000
     21     -19.6024      2.00000
     22     -19.6012      2.00000
     23     -19.5473      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4640      2.00000
     29     -14.4697      2.00000
     30     -14.4655      2.00000
     31     -14.4644      2.00000
     32     -14.4635      2.00000
     33      -9.8339      2.00000
     34      -9.8051      2.00000
     35      -9.7553      2.00000
     36      -9.7150      2.00000
     37      -9.6382      2.00000
     38      -9.6258      2.00000
     39      -9.5851      2.00000
     40      -9.5593      2.00000
     41      -9.3848      2.00000
     42      -9.2990      2.00000
     43      -9.2658      2.00000
     44      -9.2205      2.00000
     45      -8.7174      2.00000
     46      -8.7061      2.00000
     47      -8.5839      2.00000
     48      -8.5759      2.00000
     49      -8.4119      2.00000
     50      -8.3623      2.00000
     51      -8.3035      2.00000
     52      -8.2800      2.00000
     53      -8.2111      2.00000
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     55      -8.1166      2.00000
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     57      -7.5384      2.00000
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     59      -7.4927      2.00000
     60      -7.4696      2.00000
     61      -7.3987      2.00000
     62      -7.3757      2.00000
     63      -7.3630      2.00000
     64      -7.3447      2.00000
     65      -7.0976      2.00000
     66      -7.0907      2.00000
     67      -7.0775      2.00000
     68      -7.0474      2.00000
     69      -6.7522      2.00000
     70      -6.6885      2.00000
     71      -6.6774      2.00000
     72      -6.6445      2.00000
     73      -6.5742      2.00000
     74      -6.5545      2.00000
     75      -6.4767      2.00000
     76      -6.4296      2.00000
     77      -6.3222      2.00000
     78      -6.3090      2.00000
     79      -6.2450      2.00000
     80      -6.2019      2.00000
     81      -5.9882      2.00000
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     84      -5.7783      2.00000
     85      -5.6409      2.00000
     86      -5.6083      2.00000
     87      -5.5732      2.00000
     88      -5.5390      2.00000
     89      -5.5032      2.00000
     90      -5.4848      2.00000
     91      -5.4170      2.00000
     92      -5.3654      2.00000
     93      -5.2234      2.00000
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     95      -5.1188      2.00000
     96      -5.1045      2.00000
     97      -4.8878      2.00000
     98      -4.8296      2.00000
     99      -4.7759      2.00000
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    150      -1.1700      2.00000
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    153      -0.9556      2.00080
    154      -0.8929      2.01154
    155      -0.8303      2.05785
    156      -0.7744      2.02696
    157       3.5957      0.00000
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    190       8.0692      0.00000
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    192       8.2210      0.00000
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    209       9.6611      0.00000
    210       9.7470      0.00000
    211       9.8147      0.00000
    212       9.8996      0.00000
    213       9.9865      0.00000
    214      10.0334      0.00000
    215      10.1084      0.00000
    216      10.1509      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0384      2.00000
      2     -22.0111      2.00000
      3     -21.9322      2.00000
      4     -21.9302      2.00000
      5     -21.9005      2.00000
      6     -21.8935      2.00000
      7     -21.8295      2.00000
      8     -21.8239      2.00000
      9     -21.8070      2.00000
     10     -21.7992      2.00000
     11     -21.7889      2.00000
     12     -21.7740      2.00000
     13     -20.0387      2.00000
     14     -20.0341      2.00000
     15     -20.0324      2.00000
     16     -20.0317      2.00000
     17     -19.8126      2.00000
     18     -19.7775      2.00000
     19     -19.6551      2.00000
     20     -19.6457      2.00000
     21     -19.6371      2.00000
     22     -19.6325      2.00000
     23     -19.5345      2.00000
     24     -19.5309      2.00000
     25     -19.4988      2.00000
     26     -19.4781      2.00000
     27     -19.4731      2.00000
     28     -19.4712      2.00000
     29     -14.4703      2.00000
     30     -14.4666      2.00000
     31     -14.4640      2.00000
     32     -14.4627      2.00000
     33      -9.8446      2.00000
     34      -9.7940      2.00000
     35      -9.7726      2.00000
     36      -9.7054      2.00000
     37      -9.6744      2.00000
     38      -9.6378      2.00000
     39      -9.5735      2.00000
     40      -9.5266      2.00000
     41      -9.4226      2.00000
     42      -9.2916      2.00000
     43      -9.2453      2.00000
     44      -9.2041      2.00000
     45      -8.7064      2.00000
     46      -8.6961      2.00000
     47      -8.5781      2.00000
     48      -8.5749      2.00000
     49      -8.4457      2.00000
     50      -8.4295      2.00000
     51      -8.2661      2.00000
     52      -8.2613      2.00000
     53      -8.2151      2.00000
     54      -8.1846      2.00000
     55      -8.0538      2.00000
     56      -7.9387      2.00000
     57      -7.5537      2.00000
     58      -7.5179      2.00000
     59      -7.4885      2.00000
     60      -7.4621      2.00000
     61      -7.4227      2.00000
     62      -7.3793      2.00000
     63      -7.3590      2.00000
     64      -7.3422      2.00000
     65      -7.1026      2.00000
     66      -7.0998      2.00000
     67      -7.0728      2.00000
     68      -7.0380      2.00000
     69      -6.7313      2.00000
     70      -6.6749      2.00000
     71      -6.6704      2.00000
     72      -6.6218      2.00000
     73      -6.5950      2.00000
     74      -6.5837      2.00000
     75      -6.4890      2.00000
     76      -6.4871      2.00000
     77      -6.3051      2.00000
     78      -6.3005      2.00000
     79      -6.2249      2.00000
     80      -6.2184      2.00000
     81      -6.0017      2.00000
     82      -5.9202      2.00000
     83      -5.7779      2.00000
     84      -5.7510      2.00000
     85      -5.6534      2.00000
     86      -5.5924      2.00000
     87      -5.5788      2.00000
     88      -5.5467      2.00000
     89      -5.5109      2.00000
     90      -5.4606      2.00000
     91      -5.4115      2.00000
     92      -5.3729      2.00000
     93      -5.2122      2.00000
     94      -5.1963      2.00000
     95      -5.0996      2.00000
     96      -5.0972      2.00000
     97      -4.8518      2.00000
     98      -4.8303      2.00000
     99      -4.7708      2.00000
    100      -4.7232      2.00000
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    106      -4.5122      2.00000
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    157       3.5488      0.00000
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    194       8.2389      0.00000
    195       8.3947      0.00000
    196       8.5078      0.00000
    197       8.5409      0.00000
    198       8.6668      0.00000
    199       8.8138      0.00000
    200       8.8996      0.00000
    201       8.9009      0.00000
    202       9.0844      0.00000
    203       9.1814      0.00000
    204       9.2045      0.00000
    205       9.2538      0.00000
    206       9.4712      0.00000
    207       9.5540      0.00000
    208       9.6828      0.00000
    209       9.7525      0.00000
    210       9.8042      0.00000
    211       9.8845      0.00000
    212       9.9224      0.00000
    213       9.9908      0.00000
    214      10.0894      0.00000
    215      10.1253      0.00000
    216      10.2175      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0164      2.00000
      2     -21.9932      2.00000
      3     -21.9652      2.00000
      4     -21.9519      2.00000
      5     -21.8779      2.00000
      6     -21.8760      2.00000
      7     -21.8426      2.00000
      8     -21.8355      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7852      2.00000
     12     -21.7759      2.00000
     13     -20.0380      2.00000
     14     -20.0339      2.00000
     15     -20.0325      2.00000
     16     -20.0318      2.00000
     17     -19.7776      2.00000
     18     -19.7489      2.00000
     19     -19.6992      2.00000
     20     -19.6823      2.00000
     21     -19.6023      2.00000
     22     -19.6013      2.00000
     23     -19.5472      2.00000
     24     -19.5451      2.00000
     25     -19.5063      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4640      2.00000
     29     -14.4697      2.00000
     30     -14.4656      2.00000
     31     -14.4644      2.00000
     32     -14.4635      2.00000
     33      -9.8349      2.00000
     34      -9.8046      2.00000
     35      -9.7542      2.00000
     36      -9.7150      2.00000
     37      -9.6383      2.00000
     38      -9.6263      2.00000
     39      -9.5850      2.00000
     40      -9.5594      2.00000
     41      -9.3851      2.00000
     42      -9.2992      2.00000
     43      -9.2656      2.00000
     44      -9.2203      2.00000
     45      -8.7166      2.00000
     46      -8.7061      2.00000
     47      -8.5851      2.00000
     48      -8.5761      2.00000
     49      -8.4111      2.00000
     50      -8.3627      2.00000
     51      -8.3046      2.00000
     52      -8.2777      2.00000
     53      -8.2107      2.00000
     54      -8.1394      2.00000
     55      -8.1135      2.00000
     56      -7.9871      2.00000
     57      -7.5384      2.00000
     58      -7.5191      2.00000
     59      -7.4925      2.00000
     60      -7.4695      2.00000
     61      -7.3984      2.00000
     62      -7.3757      2.00000
     63      -7.3632      2.00000
     64      -7.3447      2.00000
     65      -7.0988      2.00000
     66      -7.0907      2.00000
     67      -7.0759      2.00000
     68      -7.0479      2.00000
     69      -6.7521      2.00000
     70      -6.6885      2.00000
     71      -6.6775      2.00000
     72      -6.6445      2.00000
     73      -6.5742      2.00000
     74      -6.5545      2.00000
     75      -6.4767      2.00000
     76      -6.4296      2.00000
     77      -6.3223      2.00000
     78      -6.3088      2.00000
     79      -6.2453      2.00000
     80      -6.2018      2.00000
     81      -5.9881      2.00000
     82      -5.9262      2.00000
     83      -5.8107      2.00000
     84      -5.7784      2.00000
     85      -5.6407      2.00000
     86      -5.6080      2.00000
     87      -5.5735      2.00000
     88      -5.5391      2.00000
     89      -5.5032      2.00000
     90      -5.4848      2.00000
     91      -5.4169      2.00000
     92      -5.3655      2.00000
     93      -5.2236      2.00000
     94      -5.1639      2.00000
     95      -5.1187      2.00000
     96      -5.1046      2.00000
     97      -4.8878      2.00000
     98      -4.8296      2.00000
     99      -4.7760      2.00000
    100      -4.7382      2.00000
    101      -4.6964      2.00000
    102      -4.6691      2.00000
    103      -4.6250      2.00000
    104      -4.6127      2.00000
    105      -4.5833      2.00000
    106      -4.5136      2.00000
    107      -4.4625      2.00000
    108      -4.4260      2.00000
    109      -4.2657      2.00000
    110      -4.2480      2.00000
    111      -4.2406      2.00000
    112      -4.2163      2.00000
    113      -4.1149      2.00000
    114      -4.0407      2.00000
    115      -4.0110      2.00000
    116      -3.8816      2.00000
    117      -3.3342      2.00000
    118      -3.1307      2.00000
    119      -2.9349      2.00000
    120      -2.8805      2.00000
    121      -2.8040      2.00000
    122      -2.7636      2.00000
    123      -2.6222      2.00000
    124      -2.5351      2.00000
    125      -2.4782      2.00000
    126      -2.4228      2.00000
    127      -2.3658      2.00000
    128      -2.3337      2.00000
    129      -2.2975      2.00000
    130      -2.2731      2.00000
    131      -2.2433      2.00000
    132      -2.2121      2.00000
    133      -2.1745      2.00000
    134      -2.1129      2.00000
    135      -2.0782      2.00000
    136      -2.0484      2.00000
    137      -2.0131      2.00000
    138      -1.9907      2.00000
    139      -1.9608      2.00000
    140      -1.9285      2.00000
    141      -1.8612      2.00000
    142      -1.8003      2.00000
    143      -1.7544      2.00000
    144      -1.7387      2.00000
    145      -1.4830      2.00000
    146      -1.4486      2.00000
    147      -1.3473      2.00000
    148      -1.2880      2.00000
    149      -1.2335      2.00000
    150      -1.1691      2.00000
    151      -1.1351      2.00000
    152      -1.1059      2.00000
    153      -0.9556      2.00080
    154      -0.8922      2.01180
    155      -0.8305      2.05768
    156      -0.7747      2.02799
    157       3.5958      0.00000
    158       3.6410      0.00000
    159       3.7019      0.00000
    160       3.7621      0.00000
    161       3.8258      0.00000
    162       3.8756      0.00000
    163       3.9053      0.00000
    164       3.9479      0.00000
    165       4.1306      0.00000
    166       4.2147      0.00000
    167       4.2623      0.00000
    168       4.3309      0.00000
    169       5.0680      0.00000
    170       5.4351      0.00000
    171       5.5034      0.00000
    172       5.7123      0.00000
    173       5.8468      0.00000
    174       5.9907      0.00000
    175       6.0463      0.00000
    176       6.1660      0.00000
    177       6.3454      0.00000
    178       6.3959      0.00000
    179       6.4613      0.00000
    180       6.6038      0.00000
    181       7.0558      0.00000
    182       7.1052      0.00000
    183       7.2681      0.00000
    184       7.3401      0.00000
    185       7.6645      0.00000
    186       7.7625      0.00000
    187       7.8526      0.00000
    188       7.9505      0.00000
    189       8.0360      0.00000
    190       8.0695      0.00000
    191       8.1413      0.00000
    192       8.2216      0.00000
    193       8.3399      0.00000
    194       8.3696      0.00000
    195       8.4283      0.00000
    196       8.4784      0.00000
    197       8.6125      0.00000
    198       8.6652      0.00000
    199       8.8271      0.00000
    200       8.9444      0.00000
    201       9.0537      0.00000
    202       9.1140      0.00000
    203       9.1679      0.00000
    204       9.2778      0.00000
    205       9.3037      0.00000
    206       9.4118      0.00000
    207       9.5114      0.00000
    208       9.5722      0.00000
    209       9.6614      0.00000
    210       9.7476      0.00000
    211       9.8157      0.00000
    212       9.8987      0.00000
    213       9.9862      0.00000
    214      10.0332      0.00000
    215      10.1089      0.00000
    216      10.1510      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0166      2.00000
      2     -21.9929      2.00000
      3     -21.9655      2.00000
      4     -21.9516      2.00000
      5     -21.8781      2.00000
      6     -21.8760      2.00000
      7     -21.8426      2.00000
      8     -21.8353      2.00000
      9     -21.8123      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7758      2.00000
     13     -20.0379      2.00000
     14     -20.0339      2.00000
     15     -20.0327      2.00000
     16     -20.0317      2.00000
     17     -19.7778      2.00000
     18     -19.7486      2.00000
     19     -19.6996      2.00000
     20     -19.6818      2.00000
     21     -19.6025      2.00000
     22     -19.6014      2.00000
     23     -19.5472      2.00000
     24     -19.5450      2.00000
     25     -19.5061      2.00000
     26     -19.5009      2.00000
     27     -19.4688      2.00000
     28     -19.4640      2.00000
     29     -14.4697      2.00000
     30     -14.4656      2.00000
     31     -14.4644      2.00000
     32     -14.4635      2.00000
     33      -9.8350      2.00000
     34      -9.8046      2.00000
     35      -9.7540      2.00000
     36      -9.7152      2.00000
     37      -9.6379      2.00000
     38      -9.6263      2.00000
     39      -9.5855      2.00000
     40      -9.5592      2.00000
     41      -9.3852      2.00000
     42      -9.2991      2.00000
     43      -9.2656      2.00000
     44      -9.2203      2.00000
     45      -8.7177      2.00000
     46      -8.7052      2.00000
     47      -8.5843      2.00000
     48      -8.5765      2.00000
     49      -8.4129      2.00000
     50      -8.3597      2.00000
     51      -8.3058      2.00000
     52      -8.2775      2.00000
     53      -8.2147      2.00000
     54      -8.1346      2.00000
     55      -8.1134      2.00000
     56      -7.9884      2.00000
     57      -7.5384      2.00000
     58      -7.5191      2.00000
     59      -7.4926      2.00000
     60      -7.4696      2.00000
     61      -7.3985      2.00000
     62      -7.3758      2.00000
     63      -7.3631      2.00000
     64      -7.3447      2.00000
     65      -7.0981      2.00000
     66      -7.0911      2.00000
     67      -7.0758      2.00000
     68      -7.0482      2.00000
     69      -6.7523      2.00000
     70      -6.6884      2.00000
     71      -6.6775      2.00000
     72      -6.6444      2.00000
     73      -6.5742      2.00000
     74      -6.5545      2.00000
     75      -6.4767      2.00000
     76      -6.4295      2.00000
     77      -6.3223      2.00000
     78      -6.3093      2.00000
     79      -6.2450      2.00000
     80      -6.2017      2.00000
     81      -5.9882      2.00000
     82      -5.9262      2.00000
     83      -5.8109      2.00000
     84      -5.7781      2.00000
     85      -5.6408      2.00000
     86      -5.6077      2.00000
     87      -5.5737      2.00000
     88      -5.5394      2.00000
     89      -5.5030      2.00000
     90      -5.4847      2.00000
     91      -5.4170      2.00000
     92      -5.3654      2.00000
     93      -5.2236      2.00000
     94      -5.1639      2.00000
     95      -5.1188      2.00000
     96      -5.1045      2.00000
     97      -4.8879      2.00000
     98      -4.8296      2.00000
     99      -4.7760      2.00000
    100      -4.7382      2.00000
    101      -4.6964      2.00000
    102      -4.6691      2.00000
    103      -4.6250      2.00000
    104      -4.6127      2.00000
    105      -4.5833      2.00000
    106      -4.5136      2.00000
    107      -4.4625      2.00000
    108      -4.4260      2.00000
    109      -4.2657      2.00000
    110      -4.2480      2.00000
    111      -4.2406      2.00000
    112      -4.2163      2.00000
    113      -4.1149      2.00000
    114      -4.0406      2.00000
    115      -4.0109      2.00000
    116      -3.8816      2.00000
    117      -3.3341      2.00000
    118      -3.1306      2.00000
    119      -2.9352      2.00000
    120      -2.8806      2.00000
    121      -2.8040      2.00000
    122      -2.7636      2.00000
    123      -2.6221      2.00000
    124      -2.5356      2.00000
    125      -2.4781      2.00000
    126      -2.4230      2.00000
    127      -2.3655      2.00000
    128      -2.3335      2.00000
    129      -2.2974      2.00000
    130      -2.2732      2.00000
    131      -2.2432      2.00000
    132      -2.2123      2.00000
    133      -2.1743      2.00000
    134      -2.1126      2.00000
    135      -2.0780      2.00000
    136      -2.0485      2.00000
    137      -2.0132      2.00000
    138      -1.9908      2.00000
    139      -1.9607      2.00000
    140      -1.9285      2.00000
    141      -1.8611      2.00000
    142      -1.8002      2.00000
    143      -1.7550      2.00000
    144      -1.7387      2.00000
    145      -1.4828      2.00000
    146      -1.4488      2.00000
    147      -1.3476      2.00000
    148      -1.2882      2.00000
    149      -1.2337      2.00000
    150      -1.1688      2.00000
    151      -1.1347      2.00000
    152      -1.1055      2.00000
    153      -0.9560      2.00079
    154      -0.8918      2.01199
    155      -0.8311      2.05711
    156      -0.7745      2.02744
    157       3.5958      0.00000
    158       3.6408      0.00000
    159       3.7020      0.00000
    160       3.7619      0.00000
    161       3.8261      0.00000
    162       3.8757      0.00000
    163       3.9050      0.00000
    164       3.9478      0.00000
    165       4.1307      0.00000
    166       4.2148      0.00000
    167       4.2620      0.00000
    168       4.3310      0.00000
    169       5.0678      0.00000
    170       5.4355      0.00000
    171       5.5034      0.00000
    172       5.7119      0.00000
    173       5.8469      0.00000
    174       5.9911      0.00000
    175       6.0464      0.00000
    176       6.1654      0.00000
    177       6.3454      0.00000
    178       6.3962      0.00000
    179       6.4612      0.00000
    180       6.6041      0.00000
    181       7.0557      0.00000
    182       7.1050      0.00000
    183       7.2679      0.00000
    184       7.3399      0.00000
    185       7.6644      0.00000
    186       7.7630      0.00000
    187       7.8528      0.00000
    188       7.9512      0.00000
    189       8.0367      0.00000
    190       8.0696      0.00000
    191       8.1400      0.00000
    192       8.2205      0.00000
    193       8.3405      0.00000
    194       8.3688      0.00000
    195       8.4279      0.00000
    196       8.4795      0.00000
    197       8.6140      0.00000
    198       8.6652      0.00000
    199       8.8263      0.00000
    200       8.9437      0.00000
    201       9.0522      0.00000
    202       9.1147      0.00000
    203       9.1683      0.00000
    204       9.2775      0.00000
    205       9.3032      0.00000
    206       9.4120      0.00000
    207       9.5133      0.00000
    208       9.5735      0.00000
    209       9.6614      0.00000
    210       9.7462      0.00000
    211       9.8145      0.00000
    212       9.8994      0.00000
    213       9.9856      0.00000
    214      10.0330      0.00000
    215      10.1090      0.00000
    216      10.1513      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.585   0.080   0.000   0.665
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.217   2.757   0.000   3.974
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.944 131.265  39.663 249.872

    CHARGE:  cpu time    0.07: real time    0.07
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.53: real time    7.54
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.78001 -2965.29776 -3819.09902     0.12568     0.24150     0.09844
  Hartree  3196.47531  3661.05537  3275.02019    -0.04793     0.02154     0.01919
  E(xc)   -1437.40207 -1435.00310 -1436.87963     0.00083     0.00079    -0.00007
  Local   -3195.06569 -4499.90604 -3309.38980    -0.01399    -0.19644    -0.08356
  n-local  -948.37296  -979.42502  -965.27427     0.00071     0.00296    -0.00219
  augment   313.69297   319.29838   317.86459    -0.00110    -0.00149    -0.00027
  Kinetic  5261.16613  5254.28833  5293.37049    -0.09220    -0.09236    -0.01652
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.90741     0.20389     0.80631    -0.02800    -0.02351     0.01503
  in kB       1.90257     0.42750     1.69058    -0.05870    -0.04929     0.03151
  external pressure =        1.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.785E-03 0.840E-03 0.982E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.574E-03 0.147E-03 -.772E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.719E-03 -.638E-04 0.307E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.511E-03 -.456E-03 -.474E-03
   0.834E+02 -.987E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.746E+01 -.117E+02   0.686E-03 0.989E-04 -.415E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.750E-04 -.184E-03 -.426E-03
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.203E-03 0.342E-03 0.772E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.122E-03 -.192E-03 -.113E-02
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.449E-04 -.191E-03 0.832E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.352E-03 0.411E-03 -.709E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.217E-03 -.220E-04 0.359E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.211E-03 -.349E-03 0.865E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.377E-03 -.460E-03 0.352E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.888E-03 -.247E-03 -.434E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.341E-03 0.275E-03 0.788E-03
   0.642E+02 -.752E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.226E-02 0.229E-02 -.113E-03
   -.820E+02 -.160E+03 -.484E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.587E-03 0.168E-04 0.778E-03
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.564E-05 0.210E-03 -.580E-03
   -.820E+02 0.160E+03 -.482E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.480E-03 -.891E-03 0.113E-02
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.711E-04 -.147E-03 -.620E-04
   0.994E+01 -.161E+03 0.413E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.339E+02   -.111E-02 0.149E-03 -.389E-03
   -.995E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.338E+02   0.168E-04 0.187E-03 0.248E-03
   0.997E+01 0.161E+03 0.413E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.339E+02   0.653E-03 -.949E-03 -.334E-03
   -.996E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   -.105E-03 -.152E-03 0.651E-05
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.622E-03 0.430E-03 0.211E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.345E-03 -.647E-04 -.448E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.447E-03 0.550E-04 0.352E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.254E-03 -.314E-03 -.768E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   0.287E-03 -.200E-03 0.450E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.502E-03 -.467E-05 -.436E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.218E-03 -.622E-04 0.254E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.984E+02   -.300E+01 0.343E+01 -.637E+01   0.111E-02 0.241E-03 0.665E-03
   -.271E+02 0.110E+03 -.468E+01   0.274E+02 -.118E+03 0.453E+01   -.290E+00 0.777E+01 0.151E+00   -.599E-03 0.139E-04 0.261E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   -.460E-05 0.811E-04 -.154E-03
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.290E+00 -.777E+01 0.151E+00   0.143E-03 -.108E-02 0.454E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.290E+00 0.777E+01 0.151E+00   -.939E-05 -.620E-04 -.757E-04
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.316E+01 0.372E+01 0.292E+01   0.832E-04 0.259E-04 0.766E-04
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.109E-03 -.646E-04 -.142E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.115E-03 0.778E-05 0.876E-04
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.166E-03 0.109E-05 -.237E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.135E-03 -.585E-04 0.214E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.114E-03 0.158E-04 -.907E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.980E-04 -.558E-04 0.967E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.158E-03 -.541E-05 0.235E-04
   -.709E+01 0.548E+02 -.744E+00   0.740E+01 -.605E+02 0.646E+00   -.312E+00 0.569E+01 0.946E-01   -.747E-04 0.129E-03 0.435E-04
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   -.507E-05 0.119E-04 -.482E-04
   -.709E+01 -.548E+02 -.745E+00   0.741E+01 0.605E+02 0.647E+00   -.312E+00 -.569E+01 0.946E-01   -.514E-04 -.322E-03 -.155E-05
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   0.261E-06 -.217E-04 -.270E-04
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.512E+00 -.593E+01 0.257E+01   0.305E-03 0.424E-03 -.363E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.240E-04 -.823E-04 -.848E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.901E-04 -.138E-03 0.954E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.152E-05 0.162E-04 -.893E-04
   0.361E+01 0.244E+02 0.305E+02   -.287E+01 -.290E+02 -.352E+02   -.725E+00 0.464E+01 0.479E+01   0.529E-04 0.126E-03 -.622E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.219E-04 0.124E-03 -.166E-03
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.267E-04 -.817E-05 0.814E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.736E-05 -.623E-04 -.129E-03
   -.391E+02 0.411E+00 -.193E+02   0.438E+02 -.140E+01 0.239E+02   -.474E+01 0.946E+00 -.459E+01   0.673E-03 0.284E-03 0.355E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.117E-03 0.498E-04 0.835E-04
   -.389E+02 -.802E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.106E-03 -.649E-04 -.553E-05
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.937E-05 -.385E-04 -.721E-05
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.111E-03 0.617E-03 0.172E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.602E-04 0.595E-04 -.149E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.264E-04 -.227E-03 -.500E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.734E-05 -.272E-04 0.180E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.340E-03 -.214E-03 0.327E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.530E-04 0.106E-04 0.641E-05
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.875E-04 -.856E-04 -.386E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.107E-04 -.117E-04 0.305E-04
   -.510E+02 0.700E+00 0.464E+02   0.559E+02 -.312E+00 -.494E+02   -.492E+01 -.350E+00 0.297E+01   0.104E-02 0.373E-02 -.272E-02
   0.511E+02 -.346E+00 0.463E+02   -.561E+02 -.115E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.244E-04 0.174E-03 -.242E-03
   -.511E+02 -.354E+00 0.463E+02   0.561E+02 -.106E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   -.333E-03 -.478E-03 0.231E-03
   0.511E+02 0.346E+00 0.463E+02   -.561E+02 0.115E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.653E-04 -.136E-03 -.311E-03
   0.140E+03 0.202E+02 0.404E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.498E+01 0.156E+02   -.180E-02 0.134E-02 -.945E-03
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.611E-03 0.147E-03 0.919E-04
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.238E-03 -.865E-03 0.242E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.171E-04 -.841E-04 0.194E-04
   -.310E+02 0.556E+01 -.111E+01   0.304E+02 -.570E+01 0.990E+00   0.642E+00 0.145E+00 0.116E+00   -.977E-04 0.726E-03 0.240E-02
   0.310E+02 -.553E+01 -.111E+01   -.304E+02 0.567E+01 0.992E+00   -.635E+00 -.141E+00 0.117E+00   -.443E-03 0.114E-02 -.277E-02
   -.310E+02 -.556E+01 -.111E+01   0.304E+02 0.571E+01 0.991E+00   0.642E+00 -.145E+00 0.117E+00   -.378E-03 -.808E-03 0.124E-03
   0.310E+02 0.553E+01 -.111E+01   -.304E+02 -.567E+01 0.989E+00   -.643E+00 0.140E+00 0.115E+00   -.210E-03 -.160E-02 -.277E-03
 -----------------------------------------------------------------------------------------------
   -.186E-01 -.753E-01 -.870E+02   -.203E-12 -.467E-12 -.391E-13   0.176E-01 0.703E-01 0.868E+02   0.226E-03 0.339E-02 -.189E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008611      0.000365      0.001606
      5.85174      4.41008      7.77832         0.008467     -0.000661      0.002975
      7.23227      0.58482      2.05292        -0.008196     -0.000476      0.002690
      1.49040      7.06570      7.77832         0.008235      0.000330      0.002255
      1.17849      1.78907      2.03720        -0.003221      0.007769      0.002530
      7.54419      5.86146      7.76259         0.002156     -0.006412      0.002697
      5.53982      2.03619      2.03720        -0.001816     -0.006474      0.002999
      3.18285      5.61433      7.76259         0.001977      0.006561      0.001796
      3.88750      5.58035      0.47905        -0.001934      0.001327     -0.001411
      4.83517      2.07017      6.20445         0.001644     -0.001331     -0.001041
      8.24884      5.89543      0.47905        -0.001224     -0.001245     -0.000723
      0.47384      1.75509      6.20445        -0.000524     -0.000100     -0.001146
      2.19921      7.04183      0.44383         0.002890     -0.000308     -0.000911
      6.52346      0.60869      6.16923        -0.002866     -0.000056     -0.000891
      6.56055      4.43396      0.44383         0.003015      0.000308     -0.000390
      2.16213      3.21657      6.16923        -0.001623      0.002461      0.003479
      4.95944      4.93485      3.06032         0.002004     -0.004326     -0.005501
      3.76324      2.71567      8.78572        -0.001768      0.004627     -0.006009
      0.59810      6.54093      3.06032         0.002597      0.004952     -0.005296
      8.12457      1.10959      8.78572        -0.002023     -0.004595     -0.005821
      4.40000      4.87738      5.22096        -0.000429     -0.005924      0.002225
      4.32268      2.77314     10.94636         0.000116      0.006221      0.002654
      0.03866      6.59841      5.22096         0.000301      0.004936      0.003325
      8.68401      1.05212     10.94636         0.000182     -0.006211      0.001751
      2.37244      2.12406      1.73943         0.015059     -0.015604     -0.013581
      6.35023      5.52646      7.46483        -0.014836      0.016325     -0.013879
      6.73378      1.70120      1.73943         0.014268      0.016178     -0.013675
      1.98889      5.94933      7.46483        -0.014064     -0.015637     -0.013699
      2.81168      6.04831      0.95156        -0.005120     -0.007050      0.012915
      5.91099      1.60222      6.67695         0.005148      0.007676      0.013065
      7.17302      5.42748      0.95156        -0.005276      0.007140      0.012840
      1.54966      2.22304      6.67695         0.007026     -0.004267      0.010007
      4.70718      4.30298      4.13649        -0.000660      0.014323      0.004858
      4.01549      3.34754      9.86189         0.000754     -0.014715      0.004924
      0.34584      7.17281      4.13649        -0.000775     -0.013509      0.004180
      8.37683      0.47772      9.86189         0.000754      0.014683      0.005025
      2.98832      1.39735      1.17067        -0.001033      0.002144      0.001121
      5.73435      6.25318      6.89606         0.000999     -0.002147      0.001055
      7.34966      2.42791      1.17067        -0.000957     -0.002126      0.000971
      1.37301      5.22261      6.89606         0.000946      0.001993      0.001254
      2.37727      5.57205      1.85315         0.000259      0.001158     -0.000619
      6.34540      2.07847      7.57855        -0.000248     -0.001148     -0.000528
      6.73861      5.90374      1.85315         0.000287     -0.001078     -0.000534
      1.98406      1.74679      7.57855         0.000031      0.000634     -0.000722
      4.76269      3.19589      4.11436        -0.000202      0.000940     -0.001204
      3.95998      4.45464      9.83976         0.000202     -0.000914     -0.001238
      0.40136      0.62937      4.11436        -0.000257     -0.000909     -0.000989
      8.32132      7.02115      9.83976         0.000208      0.000974     -0.001256
      0.71609      4.85159      3.46300        -0.016221      0.001940     -0.012582
      8.00658      2.79893      9.18840         0.000801     -0.002435      0.001328
      5.07743      6.62420      3.46300        -0.000723     -0.002316      0.001352
      3.64524      1.02633      9.18840         0.000715      0.002545      0.001304
      0.74117      3.15247      3.13074         0.011086      0.001941      0.018693
      7.98150      4.49805      8.85614         0.002885     -0.007661      0.007929
      5.10251      0.67279      3.13074        -0.002844     -0.007535      0.007826
      3.62016      6.97773      8.85614         0.002810      0.007624      0.007814
      1.38574      3.73453      4.60455         0.013487     -0.043948      0.007423
      7.33694      3.92350     10.32994         0.002751     -0.002659     -0.006991
      5.74708      0.09823      4.60455        -0.002723     -0.002630     -0.006939
      2.97560      7.55229     10.32994         0.002748      0.002720     -0.007012
      7.95018      4.68042      4.99747         0.002311     -0.003335     -0.002306
      0.77249      2.97011     10.72287        -0.003620      0.003805     -0.001624
      3.58884      6.79537      4.99747         0.003873      0.003983     -0.001483
      5.13383      0.85515     10.72287        -0.003610     -0.003798     -0.001619
      8.13240      3.03149      5.17369         0.000696      0.006141     -0.003812
      0.59027      4.61903     10.89909         0.000615     -0.006736     -0.003859
      3.77106      0.79377      5.17369        -0.000881     -0.006537     -0.003893
      4.95161      6.85675     10.89909         0.000631      0.006812     -0.003883
      0.63090      3.88174      3.88237        -0.010401      0.040985     -0.015421
      8.09177      3.76879      9.60776        -0.009252      0.005390     -0.001374
      4.99224      7.59405      3.88237         0.009239      0.005289     -0.001564
      3.73043      0.05648      9.60776        -0.009363     -0.005333     -0.001198
      8.04581      3.79255      4.47702        -0.006464     -0.005348      0.004908
      0.67686      3.85797     10.20242         0.010584      0.004215      0.003535
      3.68447      0.03271      4.47702        -0.010567      0.004093      0.003537
      5.03820      7.61781     10.20242         0.010738     -0.004155      0.003116
      4.72373      3.82033      1.26521         0.000602      0.000596     -0.002035
      3.99894      3.83020      6.99060        -0.001967     -0.001612     -0.001665
      0.36239      0.00493      1.26521         0.000499     -0.000647     -0.002015
      8.36028      7.64559      6.99060        -0.000296      0.001801     -0.001623
 -----------------------------------------------------------------------------------
    total drift:                               -0.000742     -0.001610     -0.156085


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62176599 eV

  energy  without entropy=     -482.63895548  energy(sigma->0) =     -482.62749582

 d Force = 0.3672826E-03[-0.228E-03, 0.963E-03]  d Energy = 0.3681321E-03-0.849E-06
 d Force = 0.3168932E+00[ 0.318E+00, 0.316E+00]  d Ewald  = 0.3169082E+00-0.150E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.04


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  50/ 66
  Displacement:        1/  2
  Total:              99/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.92: real time    0.92
     LOOP+:  cpu time   34.71: real time   34.81


----------------------------------------- Iteration  101(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.78: real time    4.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.88: real time    4.88

 eigenvalue-minimisations  :  3912
 total energy-change (2. order) : 0.9531246E-04  (-0.4592463E-02)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5865612 magnetization 

 Broyden mixing:
  rms(total) = 0.67729E-02    rms(broyden)= 0.67623E-02
  rms(prec ) = 0.74152E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.12090514
  -Hartree energ DENC   =    -10132.57762394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33573778
  PAW double counting   =     28142.23846483   -28903.37957831
  entropy T*S    EENTRO =         0.01724953
  eigenvalues    EBANDS =     -2544.52421323
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62167001 eV

  energy without entropy =     -482.63891954  energy(sigma->0) =     -482.62741985


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  101(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.44: real time    5.44
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.52: real time    5.53

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.3911204E-04  (-0.2893782E-04)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5866869 magnetization 

 Broyden mixing:
  rms(total) = 0.40464E-02    rms(broyden)= 0.40454E-02
  rms(prec ) = 0.44594E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1703
  2.1703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.12090514
  -Hartree energ DENC   =    -10132.53825917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33390164
  PAW double counting   =     28141.92282332   -28903.06214074
  entropy T*S    EENTRO =         0.01727215
  eigenvalues    EBANDS =     -2544.56359967
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62170912 eV

  energy without entropy =     -482.63898127  energy(sigma->0) =     -482.62746651


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  101(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.35: real time    5.36
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.43: real time    5.45

 eigenvalue-minimisations  :  4392
 total energy-change (2. order) :-0.1453521E-04  (-0.3137685E-05)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5867477 magnetization 

 Broyden mixing:
  rms(total) = 0.72352E-03    rms(broyden)= 0.72306E-03
  rms(prec ) = 0.88075E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7068
  0.9723  2.4412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.12090514
  -Hartree energ DENC   =    -10132.50272670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33270829
  PAW double counting   =     28141.55743634   -28902.69558521
  entropy T*S    EENTRO =         0.01729061
  eigenvalues    EBANDS =     -2544.59914033
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62172366 eV

  energy without entropy =     -482.63901427  energy(sigma->0) =     -482.62748720


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  101(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    6.01: real time    6.01
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.09: real time    6.10

 eigenvalue-minimisations  :  5088
 total energy-change (2. order) :-0.1068983E-05  (-0.5469513E-06)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5867327 magnetization 

 Broyden mixing:
  rms(total) = 0.39369E-03    rms(broyden)= 0.39360E-03
  rms(prec ) = 0.48227E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4872
  2.5024  0.9796  0.9796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.12090514
  -Hartree energ DENC   =    -10132.50207384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33285264
  PAW double counting   =     28141.52527236   -28902.66437778
  entropy T*S    EENTRO =         0.01728997
  eigenvalues    EBANDS =     -2544.59898141
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62172473 eV

  energy without entropy =     -482.63901470  energy(sigma->0) =     -482.62748805


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  101(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.99: real time    6.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.04: real time    6.05

 eigenvalue-minimisations  :  5040
 total energy-change (2. order) :-0.1852272E-06  (-0.1138407E-06)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5867327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.12090514
  -Hartree energ DENC   =    -10132.50214061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33292808
  PAW double counting   =     28141.52154837   -28902.66110965
  entropy T*S    EENTRO =         0.01728932
  eigenvalues    EBANDS =     -2544.59853375
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62172491 eV

  energy without entropy =     -482.63901423  energy(sigma->0) =     -482.62748802


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8694
   2-  1s   -505.8690
   3-  1s   -505.8694
   4-  1s   -505.8692
   5-  1s   -506.0268
   6-  1s   -506.0267
   7-  1s   -506.0270
   8-  1s   -506.0269
   9-  1s   -506.0322
  10-  1s   -506.0323
  11-  1s   -506.0323
  12-  1s   -506.0340
  13-  1s   -506.1471
  14-  1s   -506.1471
  15-  1s   -506.1472
  16-  1s   -506.1503
  17-  1s   -505.9738
  18-  1s   -505.9744
  19-  1s   -505.9739
  20-  1s   -505.9743
  21-  1s   -505.9160
  22-  1s   -505.9166
  23-  1s   -505.9158
  24-  1s   -505.9166
  25-  1s   -267.2573
  26-  1s   -267.2570
  27-  1s   -267.2573
  28-  1s   -267.2571
  29-  1s   -267.3741
  30-  1s   -267.3743
  31-  1s   -267.3742
  32-  1s   -267.3764
  33-  1s   -267.2748
  34-  1s   -267.2754
  35-  1s   -267.2749
  36-  1s   -267.2753
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3123
  70-  1s   -378.3145
  71-  1s   -378.3144
  72-  1s   -378.3145
  73-  1s   -376.6119
  74-  1s   -376.6142
  75-  1s   -376.6141
  76-  1s   -376.6141
  77-  1s  -9518.5438  2s  -1151.9878  2p   -997.6381  3s   -123.5721  3p    -77.7694
     
  78-  1s  -9518.5435  2s  -1151.9875  2p   -997.6378  3s   -123.5720  3p    -77.7694
     
  79-  1s  -9518.5438  2s  -1151.9879  2p   -997.6381  3s   -123.5721  3p    -77.7695
     
  80-  1s  -9518.5432  2s  -1151.9873  2p   -997.6375  3s   -123.5718  3p    -77.7691
     

 E-fermi :  -0.6835     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0701      2.00000
      2     -22.0267      2.00000
      3     -21.9427      2.00000
      4     -21.9404      2.00000
      5     -21.8686      2.00000
      6     -21.8677      2.00000
      7     -21.8351      2.00000
      8     -21.8230      2.00000
      9     -21.8085      2.00000
     10     -21.7900      2.00000
     11     -21.7843      2.00000
     12     -21.7673      2.00000
     13     -20.0409      2.00000
     14     -20.0339      2.00000
     15     -20.0315      2.00000
     16     -20.0288      2.00000
     17     -19.8461      2.00000
     18     -19.7957      2.00000
     19     -19.6593      2.00000
     20     -19.6548      2.00000
     21     -19.5996      2.00000
     22     -19.5811      2.00000
     23     -19.5562      2.00000
     24     -19.5425      2.00000
     25     -19.5183      2.00000
     26     -19.4684      2.00000
     27     -19.4673      2.00000
     28     -19.4651      2.00000
     29     -14.4690      2.00000
     30     -14.4671      2.00000
     31     -14.4614      2.00000
     32     -14.4585      2.00000
     33      -9.9379      2.00000
     34      -9.8838      2.00000
     35      -9.8646      2.00000
     36      -9.8062      2.00000
     37      -9.7411      2.00000
     38      -9.6708      2.00000
     39      -9.5965      2.00000
     40      -9.5913      2.00000
     41      -9.2698      2.00000
     42      -9.1523      2.00000
     43      -9.1303      2.00000
     44      -9.0392      2.00000
     45      -8.5991      2.00000
     46      -8.5973      2.00000
     47      -8.5926      2.00000
     48      -8.5718      2.00000
     49      -8.5229      2.00000
     50      -8.5220      2.00000
     51      -8.2596      2.00000
     52      -8.2425      2.00000
     53      -8.2295      2.00000
     54      -8.2196      2.00000
     55      -7.8146      2.00000
     56      -7.6449      2.00000
     57      -7.6284      2.00000
     58      -7.6094      2.00000
     59      -7.5381      2.00000
     60      -7.4426      2.00000
     61      -7.4295      2.00000
     62      -7.4198      2.00000
     63      -7.3521      2.00000
     64      -7.3362      2.00000
     65      -7.1523      2.00000
     66      -7.1365      2.00000
     67      -7.1289      2.00000
     68      -7.0483      2.00000
     69      -6.8060      2.00000
     70      -6.7702      2.00000
     71      -6.7393      2.00000
     72      -6.7287      2.00000
     73      -6.6530      2.00000
     74      -6.5493      2.00000
     75      -6.4861      2.00000
     76      -6.3977      2.00000
     77      -6.2659      2.00000
     78      -6.2070      2.00000
     79      -6.1104      2.00000
     80      -6.0832      2.00000
     81      -6.0539      2.00000
     82      -5.9082      2.00000
     83      -5.7576      2.00000
     84      -5.7160      2.00000
     85      -5.6816      2.00000
     86      -5.5981      2.00000
     87      -5.5758      2.00000
     88      -5.5560      2.00000
     89      -5.4954      2.00000
     90      -5.4483      2.00000
     91      -5.4180      2.00000
     92      -5.4025      2.00000
     93      -5.3018      2.00000
     94      -5.2341      2.00000
     95      -5.1432      2.00000
     96      -5.0660      2.00000
     97      -4.9870      2.00000
     98      -4.9596      2.00000
     99      -4.8250      2.00000
    100      -4.7701      2.00000
    101      -4.7551      2.00000
    102      -4.6335      2.00000
    103      -4.5855      2.00000
    104      -4.5695      2.00000
    105      -4.5186      2.00000
    106      -4.4823      2.00000
    107      -4.4397      2.00000
    108      -4.4195      2.00000
    109      -4.2609      2.00000
    110      -4.2435      2.00000
    111      -4.2039      2.00000
    112      -4.1357      2.00000
    113      -4.0995      2.00000
    114      -3.8962      2.00000
    115      -3.7727      2.00000
    116      -3.7676      2.00000
    117      -3.7469      2.00000
    118      -3.3501      2.00000
    119      -2.9822      2.00000
    120      -2.8445      2.00000
    121      -2.8107      2.00000
    122      -2.7221      2.00000
    123      -2.6723      2.00000
    124      -2.6626      2.00000
    125      -2.5904      2.00000
    126      -2.5056      2.00000
    127      -2.4773      2.00000
    128      -2.4448      2.00000
    129      -2.3617      2.00000
    130      -2.3132      2.00000
    131      -2.2928      2.00000
    132      -2.2895      2.00000
    133      -2.2026      2.00000
    134      -2.1683      2.00000
    135      -2.1081      2.00000
    136      -2.0878      2.00000
    137      -2.0761      2.00000
    138      -2.0559      2.00000
    139      -1.8707      2.00000
    140      -1.8649      2.00000
    141      -1.8269      2.00000
    142      -1.6538      2.00000
    143      -1.6418      2.00000
    144      -1.6305      2.00000
    145      -1.3524      2.00000
    146      -1.3063      2.00000
    147      -1.3062      2.00000
    148      -1.2426      2.00000
    149      -1.2414      2.00000
    150      -1.2135      2.00000
    151      -1.1640      2.00000
    152      -1.0569      2.00000
    153      -1.0266      2.00001
    154      -0.8158      2.06835
    155      -0.7472      1.87180
    156      -0.6973      1.22986
    157       3.5922      0.00000
    158       3.6311      0.00000
    159       3.6914      0.00000
    160       3.7628      0.00000
    161       3.7824      0.00000
    162       3.8889      0.00000
    163       4.0241      0.00000
    164       4.0729      0.00000
    165       4.1129      0.00000
    166       4.1258      0.00000
    167       4.2117      0.00000
    168       4.3917      0.00000
    169       4.6192      0.00000
    170       5.1041      0.00000
    171       5.7017      0.00000
    172       5.8618      0.00000
    173       6.0748      0.00000
    174       6.1392      0.00000
    175       6.3196      0.00000
    176       6.3987      0.00000
    177       6.5798      0.00000
    178       6.5969      0.00000
    179       6.7147      0.00000
    180       6.7676      0.00000
    181       6.8678      0.00000
    182       7.1124      0.00000
    183       7.1314      0.00000
    184       7.4115      0.00000
    185       7.4693      0.00000
    186       7.6087      0.00000
    187       7.7303      0.00000
    188       7.7431      0.00000
    189       7.8682      0.00000
    190       7.9205      0.00000
    191       8.0117      0.00000
    192       8.2311      0.00000
    193       8.2328      0.00000
    194       8.2639      0.00000
    195       8.3170      0.00000
    196       8.4393      0.00000
    197       8.5588      0.00000
    198       8.7080      0.00000
    199       8.7354      0.00000
    200       8.7646      0.00000
    201       8.9247      0.00000
    202       9.0865      0.00000
    203       9.2588      0.00000
    204       9.2756      0.00000
    205       9.2805      0.00000
    206       9.3775      0.00000
    207       9.4438      0.00000
    208       9.5962      0.00000
    209       9.7441      0.00000
    210       9.7469      0.00000
    211       9.7587      0.00000
    212       9.9031      0.00000
    213       9.9971      0.00000
    214      10.1726      0.00000
    215      10.1801      0.00000
    216      10.1920      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0439      2.00000
      2     -22.0055      2.00000
      3     -21.9835      2.00000
      4     -21.9612      2.00000
      5     -21.8563      2.00000
      6     -21.8539      2.00000
      7     -21.8363      2.00000
      8     -21.8295      2.00000
      9     -21.8070      2.00000
     10     -21.7997      2.00000
     11     -21.7815      2.00000
     12     -21.7716      2.00000
     13     -20.0381      2.00000
     14     -20.0339      2.00000
     15     -20.0328      2.00000
     16     -20.0295      2.00000
     17     -19.8042      2.00000
     18     -19.7609      2.00000
     19     -19.7135      2.00000
     20     -19.6915      2.00000
     21     -19.5786      2.00000
     22     -19.5607      2.00000
     23     -19.5503      2.00000
     24     -19.5419      2.00000
     25     -19.5152      2.00000
     26     -19.4889      2.00000
     27     -19.4732      2.00000
     28     -19.4718      2.00000
     29     -14.4670      2.00000
     30     -14.4655      2.00000
     31     -14.4631      2.00000
     32     -14.4599      2.00000
     33      -9.9217      2.00000
     34      -9.8919      2.00000
     35      -9.8392      2.00000
     36      -9.8106      2.00000
     37      -9.7188      2.00000
     38      -9.6563      2.00000
     39      -9.6422      2.00000
     40      -9.6177      2.00000
     41      -9.2391      2.00000
     42      -9.1814      2.00000
     43      -9.0574      2.00000
     44      -9.0246      2.00000
     45      -8.6130      2.00000
     46      -8.6037      2.00000
     47      -8.5888      2.00000
     48      -8.5789      2.00000
     49      -8.4778      2.00000
     50      -8.4167      2.00000
     51      -8.2983      2.00000
     52      -8.2573      2.00000
     53      -8.2413      2.00000
     54      -8.1866      2.00000
     55      -8.1086      2.00000
     56      -7.9649      2.00000
     57      -7.5913      2.00000
     58      -7.5275      2.00000
     59      -7.4516      2.00000
     60      -7.4187      2.00000
     61      -7.4183      2.00000
     62      -7.3911      2.00000
     63      -7.3868      2.00000
     64      -7.3547      2.00000
     65      -7.1423      2.00000
     66      -7.1295      2.00000
     67      -7.0796      2.00000
     68      -7.0568      2.00000
     69      -6.7839      2.00000
     70      -6.7304      2.00000
     71      -6.6843      2.00000
     72      -6.6364      2.00000
     73      -6.5887      2.00000
     74      -6.5629      2.00000
     75      -6.4222      2.00000
     76      -6.3954      2.00000
     77      -6.3060      2.00000
     78      -6.2468      2.00000
     79      -6.2127      2.00000
     80      -6.1390      2.00000
     81      -5.9831      2.00000
     82      -5.8491      2.00000
     83      -5.8427      2.00000
     84      -5.7275      2.00000
     85      -5.6904      2.00000
     86      -5.6158      2.00000
     87      -5.5828      2.00000
     88      -5.5572      2.00000
     89      -5.5083      2.00000
     90      -5.4915      2.00000
     91      -5.4291      2.00000
     92      -5.4173      2.00000
     93      -5.1950      2.00000
     94      -5.1614      2.00000
     95      -5.1485      2.00000
     96      -5.0747      2.00000
     97      -4.8653      2.00000
     98      -4.8115      2.00000
     99      -4.7861      2.00000
    100      -4.6903      2.00000
    101      -4.6797      2.00000
    102      -4.6268      2.00000
    103      -4.6245      2.00000
    104      -4.5689      2.00000
    105      -4.5654      2.00000
    106      -4.5119      2.00000
    107      -4.4952      2.00000
    108      -4.4378      2.00000
    109      -4.2510      2.00000
    110      -4.2292      2.00000
    111      -4.1598      2.00000
    112      -4.1439      2.00000
    113      -4.1038      2.00000
    114      -4.0451      2.00000
    115      -4.0242      2.00000
    116      -3.9786      2.00000
    117      -3.6308      2.00000
    118      -3.2888      2.00000
    119      -3.2719      2.00000
    120      -3.1072      2.00000
    121      -2.6447      2.00000
    122      -2.6424      2.00000
    123      -2.5925      2.00000
    124      -2.5398      2.00000
    125      -2.4787      2.00000
    126      -2.4322      2.00000
    127      -2.4002      2.00000
    128      -2.3964      2.00000
    129      -2.3100      2.00000
    130      -2.2705      2.00000
    131      -2.2413      2.00000
    132      -2.2004      2.00000
    133      -2.1936      2.00000
    134      -2.1644      2.00000
    135      -2.1449      2.00000
    136      -2.1201      2.00000
    137      -2.0771      2.00000
    138      -2.0135      2.00000
    139      -1.9759      2.00000
    140      -1.8604      2.00000
    141      -1.8554      2.00000
    142      -1.7265      2.00000
    143      -1.6656      2.00000
    144      -1.6595      2.00000
    145      -1.3642      2.00000
    146      -1.2940      2.00000
    147      -1.2852      2.00000
    148      -1.2710      2.00000
    149      -1.1885      2.00000
    150      -1.1792      2.00000
    151      -1.0913      2.00000
    152      -1.0399      2.00001
    153      -0.9919      2.00012
    154      -0.9058      2.00731
    155      -0.8503      2.03997
    156      -0.8217      2.06485
    157       3.6023      0.00000
    158       3.6733      0.00000
    159       3.7480      0.00000
    160       3.8150      0.00000
    161       3.8480      0.00000
    162       3.8712      0.00000
    163       3.9506      0.00000
    164       3.9858      0.00000
    165       4.0918      0.00000
    166       4.1528      0.00000
    167       4.2195      0.00000
    168       4.3335      0.00000
    169       4.8232      0.00000
    170       5.2868      0.00000
    171       5.2947      0.00000
    172       5.6498      0.00000
    173       6.0304      0.00000
    174       6.0924      0.00000
    175       6.2625      0.00000
    176       6.3023      0.00000
    177       6.5867      0.00000
    178       6.6039      0.00000
    179       6.7457      0.00000
    180       6.8542      0.00000
    181       6.9329      0.00000
    182       7.0514      0.00000
    183       7.1394      0.00000
    184       7.2964      0.00000
    185       7.4429      0.00000
    186       7.5838      0.00000
    187       7.6263      0.00000
    188       7.8727      0.00000
    189       7.9656      0.00000
    190       7.9957      0.00000
    191       8.1622      0.00000
    192       8.1980      0.00000
    193       8.3454      0.00000
    194       8.4215      0.00000
    195       8.4650      0.00000
    196       8.5285      0.00000
    197       8.6287      0.00000
    198       8.7014      0.00000
    199       8.7915      0.00000
    200       8.9018      0.00000
    201       9.0010      0.00000
    202       9.1236      0.00000
    203       9.1606      0.00000
    204       9.2235      0.00000
    205       9.2459      0.00000
    206       9.2981      0.00000
    207       9.3224      0.00000
    208       9.5384      0.00000
    209       9.6530      0.00000
    210       9.7176      0.00000
    211       9.9643      0.00000
    212      10.0214      0.00000
    213      10.0669      0.00000
    214      10.0990      0.00000
    215      10.1429      0.00000
    216      10.1590      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0395      2.00000
      2     -22.0126      2.00000
      3     -21.9337      2.00000
      4     -21.9318      2.00000
      5     -21.9004      2.00000
      6     -21.8938      2.00000
      7     -21.8296      2.00000
      8     -21.8238      2.00000
      9     -21.8068      2.00000
     10     -21.7992      2.00000
     11     -21.7888      2.00000
     12     -21.7739      2.00000
     13     -20.0361      2.00000
     14     -20.0324      2.00000
     15     -20.0319      2.00000
     16     -20.0288      2.00000
     17     -19.8136      2.00000
     18     -19.7789      2.00000
     19     -19.6558      2.00000
     20     -19.6471      2.00000
     21     -19.6378      2.00000
     22     -19.6329      2.00000
     23     -19.5344      2.00000
     24     -19.5310      2.00000
     25     -19.4987      2.00000
     26     -19.4780      2.00000
     27     -19.4731      2.00000
     28     -19.4711      2.00000
     29     -14.4669      2.00000
     30     -14.4656      2.00000
     31     -14.4630      2.00000
     32     -14.4598      2.00000
     33      -9.8462      2.00000
     34      -9.7951      2.00000
     35      -9.7740      2.00000
     36      -9.7063      2.00000
     37      -9.6739      2.00000
     38      -9.6384      2.00000
     39      -9.5738      2.00000
     40      -9.5263      2.00000
     41      -9.4223      2.00000
     42      -9.2922      2.00000
     43      -9.2446      2.00000
     44      -9.2042      2.00000
     45      -8.7079      2.00000
     46      -8.6974      2.00000
     47      -8.5783      2.00000
     48      -8.5756      2.00000
     49      -8.4440      2.00000
     50      -8.4277      2.00000
     51      -8.2614      2.00000
     52      -8.2560      2.00000
     53      -8.2110      2.00000
     54      -8.1809      2.00000
     55      -8.0524      2.00000
     56      -7.9380      2.00000
     57      -7.5543      2.00000
     58      -7.5182      2.00000
     59      -7.4889      2.00000
     60      -7.4620      2.00000
     61      -7.4228      2.00000
     62      -7.3793      2.00000
     63      -7.3590      2.00000
     64      -7.3424      2.00000
     65      -7.1016      2.00000
     66      -7.0990      2.00000
     67      -7.0723      2.00000
     68      -7.0374      2.00000
     69      -6.7313      2.00000
     70      -6.6752      2.00000
     71      -6.6709      2.00000
     72      -6.6218      2.00000
     73      -6.5954      2.00000
     74      -6.5838      2.00000
     75      -6.4889      2.00000
     76      -6.4869      2.00000
     77      -6.3049      2.00000
     78      -6.3008      2.00000
     79      -6.2251      2.00000
     80      -6.2184      2.00000
     81      -6.0022      2.00000
     82      -5.9207      2.00000
     83      -5.7782      2.00000
     84      -5.7515      2.00000
     85      -5.6540      2.00000
     86      -5.5931      2.00000
     87      -5.5797      2.00000
     88      -5.5475      2.00000
     89      -5.5112      2.00000
     90      -5.4607      2.00000
     91      -5.4117      2.00000
     92      -5.3729      2.00000
     93      -5.2126      2.00000
     94      -5.1968      2.00000
     95      -5.0999      2.00000
     96      -5.0975      2.00000
     97      -4.8524      2.00000
     98      -4.8309      2.00000
     99      -4.7714      2.00000
    100      -4.7237      2.00000
    101      -4.6765      2.00000
    102      -4.6631      2.00000
    103      -4.6126      2.00000
    104      -4.5617      2.00000
    105      -4.5483      2.00000
    106      -4.5127      2.00000
    107      -4.4855      2.00000
    108      -4.4495      2.00000
    109      -4.2621      2.00000
    110      -4.2411      2.00000
    111      -4.2065      2.00000
    112      -4.2031      2.00000
    113      -4.1600      2.00000
    114      -4.0608      2.00000
    115      -4.0587      2.00000
    116      -4.0025      2.00000
    117      -3.4912      2.00000
    118      -3.2130      2.00000
    119      -3.0642      2.00000
    120      -2.9921      2.00000
    121      -2.6189      2.00000
    122      -2.6131      2.00000
    123      -2.5439      2.00000
    124      -2.5342      2.00000
    125      -2.4468      2.00000
    126      -2.4233      2.00000
    127      -2.4095      2.00000
    128      -2.3031      2.00000
    129      -2.3023      2.00000
    130      -2.2637      2.00000
    131      -2.2498      2.00000
    132      -2.1939      2.00000
    133      -2.1838      2.00000
    134      -2.1648      2.00000
    135      -2.1171      2.00000
    136      -2.1050      2.00000
    137      -2.0175      2.00000
    138      -2.0168      2.00000
    139      -1.9466      2.00000
    140      -1.9215      2.00000
    141      -1.8360      2.00000
    142      -1.8178      2.00000
    143      -1.7749      2.00000
    144      -1.7220      2.00000
    145      -1.4764      2.00000
    146      -1.4475      2.00000
    147      -1.2749      2.00000
    148      -1.2670      2.00000
    149      -1.1785      2.00000
    150      -1.1446      2.00000
    151      -1.0645      2.00000
    152      -1.0281      2.00001
    153      -1.0066      2.00005
    154      -0.8853      2.01512
    155      -0.8637      2.02872
    156      -0.8229      2.06400
    157       3.5481      0.00000
    158       3.5726      0.00000
    159       3.7211      0.00000
    160       3.7604      0.00000
    161       3.8019      0.00000
    162       3.8602      0.00000
    163       3.9228      0.00000
    164       3.9590      0.00000
    165       4.1969      0.00000
    166       4.2068      0.00000
    167       4.2894      0.00000
    168       4.3674      0.00000
    169       4.9104      0.00000
    170       5.3495      0.00000
    171       5.5836      0.00000
    172       5.7682      0.00000
    173       6.0288      0.00000
    174       6.1446      0.00000
    175       6.1573      0.00000
    176       6.3176      0.00000
    177       6.3366      0.00000
    178       6.4101      0.00000
    179       6.5727      0.00000
    180       6.7109      0.00000
    181       6.9494      0.00000
    182       6.9756      0.00000
    183       7.1232      0.00000
    184       7.1964      0.00000
    185       7.6633      0.00000
    186       7.6811      0.00000
    187       7.8119      0.00000
    188       7.9210      0.00000
    189       7.9334      0.00000
    190       8.0573      0.00000
    191       8.0918      0.00000
    192       8.1278      0.00000
    193       8.2222      0.00000
    194       8.2410      0.00000
    195       8.3929      0.00000
    196       8.5058      0.00000
    197       8.5410      0.00000
    198       8.6670      0.00000
    199       8.8123      0.00000
    200       8.8977      0.00000
    201       8.9006      0.00000
    202       9.0822      0.00000
    203       9.1815      0.00000
    204       9.2043      0.00000
    205       9.2535      0.00000
    206       9.4713      0.00000
    207       9.5541      0.00000
    208       9.6832      0.00000
    209       9.7503      0.00000
    210       9.8043      0.00000
    211       9.8842      0.00000
    212       9.9216      0.00000
    213       9.9899      0.00000
    214      10.0891      0.00000
    215      10.1245      0.00000
    216      10.2154      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0176      2.00000
      2     -21.9947      2.00000
      3     -21.9665      2.00000
      4     -21.9535      2.00000
      5     -21.8781      2.00000
      6     -21.8761      2.00000
      7     -21.8428      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0349      2.00000
     14     -20.0330      2.00000
     15     -20.0318      2.00000
     16     -20.0288      2.00000
     17     -19.7786      2.00000
     18     -19.7502      2.00000
     19     -19.7003      2.00000
     20     -19.6836      2.00000
     21     -19.6026      2.00000
     22     -19.6016      2.00000
     23     -19.5474      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5007      2.00000
     27     -19.4687      2.00000
     28     -19.4640      2.00000
     29     -14.4659      2.00000
     30     -14.4649      2.00000
     31     -14.4638      2.00000
     32     -14.4602      2.00000
     33      -9.8366      2.00000
     34      -9.8059      2.00000
     35      -9.7556      2.00000
     36      -9.7158      2.00000
     37      -9.6380      2.00000
     38      -9.6265      2.00000
     39      -9.5855      2.00000
     40      -9.5588      2.00000
     41      -9.3848      2.00000
     42      -9.2987      2.00000
     43      -9.2659      2.00000
     44      -9.2206      2.00000
     45      -8.7180      2.00000
     46      -8.7072      2.00000
     47      -8.5844      2.00000
     48      -8.5770      2.00000
     49      -8.4101      2.00000
     50      -8.3595      2.00000
     51      -8.3020      2.00000
     52      -8.2723      2.00000
     53      -8.2091      2.00000
     54      -8.1348      2.00000
     55      -8.1109      2.00000
     56      -7.9858      2.00000
     57      -7.5386      2.00000
     58      -7.5194      2.00000
     59      -7.4928      2.00000
     60      -7.4699      2.00000
     61      -7.3987      2.00000
     62      -7.3758      2.00000
     63      -7.3631      2.00000
     64      -7.3447      2.00000
     65      -7.0976      2.00000
     66      -7.0897      2.00000
     67      -7.0758      2.00000
     68      -7.0470      2.00000
     69      -6.7523      2.00000
     70      -6.6884      2.00000
     71      -6.6779      2.00000
     72      -6.6447      2.00000
     73      -6.5746      2.00000
     74      -6.5547      2.00000
     75      -6.4768      2.00000
     76      -6.4297      2.00000
     77      -6.3221      2.00000
     78      -6.3091      2.00000
     79      -6.2453      2.00000
     80      -6.2019      2.00000
     81      -5.9886      2.00000
     82      -5.9268      2.00000
     83      -5.8111      2.00000
     84      -5.7790      2.00000
     85      -5.6414      2.00000
     86      -5.6086      2.00000
     87      -5.5742      2.00000
     88      -5.5398      2.00000
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     90      -5.4850      2.00000
     91      -5.4172      2.00000
     92      -5.3654      2.00000
     93      -5.2240      2.00000
     94      -5.1645      2.00000
     95      -5.1191      2.00000
     96      -5.1048      2.00000
     97      -4.8883      2.00000
     98      -4.8301      2.00000
     99      -4.7765      2.00000
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    110      -4.2485      2.00000
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    114      -4.0413      2.00000
    115      -4.0116      2.00000
    116      -3.8820      2.00000
    117      -3.3348      2.00000
    118      -3.1313      2.00000
    119      -2.9355      2.00000
    120      -2.8810      2.00000
    121      -2.8045      2.00000
    122      -2.7644      2.00000
    123      -2.6225      2.00000
    124      -2.5362      2.00000
    125      -2.4785      2.00000
    126      -2.4235      2.00000
    127      -2.3664      2.00000
    128      -2.3340      2.00000
    129      -2.2981      2.00000
    130      -2.2733      2.00000
    131      -2.2436      2.00000
    132      -2.2125      2.00000
    133      -2.1748      2.00000
    134      -2.1130      2.00000
    135      -2.0784      2.00000
    136      -2.0489      2.00000
    137      -2.0135      2.00000
    138      -1.9910      2.00000
    139      -1.9615      2.00000
    140      -1.9289      2.00000
    141      -1.8614      2.00000
    142      -1.8005      2.00000
    143      -1.7551      2.00000
    144      -1.7388      2.00000
    145      -1.4826      2.00000
    146      -1.4480      2.00000
    147      -1.3478      2.00000
    148      -1.2876      2.00000
    149      -1.2337      2.00000
    150      -1.1692      2.00000
    151      -1.1341      2.00000
    152      -1.1052      2.00000
    153      -0.9545      2.00086
    154      -0.8919      2.01210
    155      -0.8304      2.05809
    156      -0.7745      2.02616
    157       3.5953      0.00000
    158       3.6406      0.00000
    159       3.7013      0.00000
    160       3.7617      0.00000
    161       3.8256      0.00000
    162       3.8754      0.00000
    163       3.9046      0.00000
    164       3.9478      0.00000
    165       4.1306      0.00000
    166       4.2148      0.00000
    167       4.2620      0.00000
    168       4.3310      0.00000
    169       5.0678      0.00000
    170       5.4352      0.00000
    171       5.5035      0.00000
    172       5.7127      0.00000
    173       5.8473      0.00000
    174       5.9906      0.00000
    175       6.0467      0.00000
    176       6.1662      0.00000
    177       6.3451      0.00000
    178       6.3971      0.00000
    179       6.4615      0.00000
    180       6.6042      0.00000
    181       7.0563      0.00000
    182       7.1058      0.00000
    183       7.2692      0.00000
    184       7.3400      0.00000
    185       7.6651      0.00000
    186       7.7634      0.00000
    187       7.8546      0.00000
    188       7.9513      0.00000
    189       8.0371      0.00000
    190       8.0694      0.00000
    191       8.1410      0.00000
    192       8.2212      0.00000
    193       8.3409      0.00000
    194       8.3679      0.00000
    195       8.4303      0.00000
    196       8.4794      0.00000
    197       8.6129      0.00000
    198       8.6652      0.00000
    199       8.8252      0.00000
    200       8.9430      0.00000
    201       9.0501      0.00000
    202       9.1126      0.00000
    203       9.1668      0.00000
    204       9.2747      0.00000
    205       9.3044      0.00000
    206       9.4111      0.00000
    207       9.5106      0.00000
    208       9.5700      0.00000
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    210       9.7456      0.00000
    211       9.8145      0.00000
    212       9.9000      0.00000
    213       9.9864      0.00000
    214      10.0328      0.00000
    215      10.1083      0.00000
    216      10.1507      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0439      2.00000
      2     -22.0055      2.00000
      3     -21.9835      2.00000
      4     -21.9611      2.00000
      5     -21.8564      2.00000
      6     -21.8538      2.00000
      7     -21.8361      2.00000
      8     -21.8296      2.00000
      9     -21.8070      2.00000
     10     -21.7997      2.00000
     11     -21.7815      2.00000
     12     -21.7716      2.00000
     13     -20.0382      2.00000
     14     -20.0339      2.00000
     15     -20.0326      2.00000
     16     -20.0295      2.00000
     17     -19.8042      2.00000
     18     -19.7608      2.00000
     19     -19.7135      2.00000
     20     -19.6915      2.00000
     21     -19.5786      2.00000
     22     -19.5607      2.00000
     23     -19.5503      2.00000
     24     -19.5419      2.00000
     25     -19.5152      2.00000
     26     -19.4889      2.00000
     27     -19.4732      2.00000
     28     -19.4718      2.00000
     29     -14.4671      2.00000
     30     -14.4655      2.00000
     31     -14.4631      2.00000
     32     -14.4599      2.00000
     33      -9.9217      2.00000
     34      -9.8918      2.00000
     35      -9.8393      2.00000
     36      -9.8106      2.00000
     37      -9.7187      2.00000
     38      -9.6565      2.00000
     39      -9.6423      2.00000
     40      -9.6176      2.00000
     41      -9.2389      2.00000
     42      -9.1815      2.00000
     43      -9.0574      2.00000
     44      -9.0247      2.00000
     45      -8.6127      2.00000
     46      -8.6038      2.00000
     47      -8.5890      2.00000
     48      -8.5790      2.00000
     49      -8.4779      2.00000
     50      -8.4170      2.00000
     51      -8.2990      2.00000
     52      -8.2563      2.00000
     53      -8.2384      2.00000
     54      -8.1885      2.00000
     55      -8.1105      2.00000
     56      -7.9640      2.00000
     57      -7.5913      2.00000
     58      -7.5274      2.00000
     59      -7.4519      2.00000
     60      -7.4185      2.00000
     61      -7.4180      2.00000
     62      -7.3910      2.00000
     63      -7.3869      2.00000
     64      -7.3549      2.00000
     65      -7.1425      2.00000
     66      -7.1293      2.00000
     67      -7.0793      2.00000
     68      -7.0570      2.00000
     69      -6.7839      2.00000
     70      -6.7305      2.00000
     71      -6.6841      2.00000
     72      -6.6363      2.00000
     73      -6.5889      2.00000
     74      -6.5630      2.00000
     75      -6.4223      2.00000
     76      -6.3956      2.00000
     77      -6.3061      2.00000
     78      -6.2467      2.00000
     79      -6.2127      2.00000
     80      -6.1389      2.00000
     81      -5.9830      2.00000
     82      -5.8492      2.00000
     83      -5.8428      2.00000
     84      -5.7273      2.00000
     85      -5.6904      2.00000
     86      -5.6161      2.00000
     87      -5.5828      2.00000
     88      -5.5571      2.00000
     89      -5.5083      2.00000
     90      -5.4914      2.00000
     91      -5.4290      2.00000
     92      -5.4174      2.00000
     93      -5.1950      2.00000
     94      -5.1614      2.00000
     95      -5.1484      2.00000
     96      -5.0748      2.00000
     97      -4.8653      2.00000
     98      -4.8115      2.00000
     99      -4.7860      2.00000
    100      -4.6903      2.00000
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    103      -4.6245      2.00000
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    105      -4.5654      2.00000
    106      -4.5119      2.00000
    107      -4.4952      2.00000
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    110      -4.2292      2.00000
    111      -4.1598      2.00000
    112      -4.1439      2.00000
    113      -4.1038      2.00000
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    115      -4.0241      2.00000
    116      -3.9786      2.00000
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    125      -2.4783      2.00000
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    128      -2.3960      2.00000
    129      -2.3098      2.00000
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    149      -1.1885      2.00000
    150      -1.1796      2.00000
    151      -1.0914      2.00000
    152      -1.0398      2.00001
    153      -0.9916      2.00012
    154      -0.9057      2.00733
    155      -0.8505      2.03976
    156      -0.8217      2.06487
    157       3.6023      0.00000
    158       3.6733      0.00000
    159       3.7481      0.00000
    160       3.8148      0.00000
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    170       5.2868      0.00000
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    185       7.4431      0.00000
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    187       7.6263      0.00000
    188       7.8736      0.00000
    189       7.9646      0.00000
    190       7.9953      0.00000
    191       8.1621      0.00000
    192       8.1976      0.00000
    193       8.3454      0.00000
    194       8.4219      0.00000
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    196       8.5285      0.00000
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    198       8.7009      0.00000
    199       8.7911      0.00000
    200       8.9015      0.00000
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    202       9.1240      0.00000
    203       9.1615      0.00000
    204       9.2236      0.00000
    205       9.2465      0.00000
    206       9.2973      0.00000
    207       9.3231      0.00000
    208       9.5373      0.00000
    209       9.6529      0.00000
    210       9.7179      0.00000
    211       9.9643      0.00000
    212      10.0214      0.00000
    213      10.0674      0.00000
    214      10.0993      0.00000
    215      10.1420      0.00000
    216      10.1593      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0178      2.00000
      2     -21.9944      2.00000
      3     -21.9668      2.00000
      4     -21.9532      2.00000
      5     -21.8782      2.00000
      6     -21.8764      2.00000
      7     -21.8426      2.00000
      8     -21.8354      2.00000
      9     -21.8121      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0350      2.00000
     14     -20.0327      2.00000
     15     -20.0319      2.00000
     16     -20.0289      2.00000
     17     -19.7789      2.00000
     18     -19.7499      2.00000
     19     -19.7006      2.00000
     20     -19.6832      2.00000
     21     -19.6028      2.00000
     22     -19.6017      2.00000
     23     -19.5472      2.00000
     24     -19.5450      2.00000
     25     -19.5061      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4640      2.00000
     29     -14.4658      2.00000
     30     -14.4649      2.00000
     31     -14.4637      2.00000
     32     -14.4602      2.00000
     33      -9.8368      2.00000
     34      -9.8057      2.00000
     35      -9.7558      2.00000
     36      -9.7157      2.00000
     37      -9.6377      2.00000
     38      -9.6270      2.00000
     39      -9.5854      2.00000
     40      -9.5589      2.00000
     41      -9.3849      2.00000
     42      -9.2984      2.00000
     43      -9.2662      2.00000
     44      -9.2204      2.00000
     45      -8.7186      2.00000
     46      -8.7064      2.00000
     47      -8.5854      2.00000
     48      -8.5764      2.00000
     49      -8.4108      2.00000
     50      -8.3578      2.00000
     51      -8.3016      2.00000
     52      -8.2736      2.00000
     53      -8.2101      2.00000
     54      -8.1345      2.00000
     55      -8.1092      2.00000
     56      -7.9866      2.00000
     57      -7.5386      2.00000
     58      -7.5196      2.00000
     59      -7.4927      2.00000
     60      -7.4696      2.00000
     61      -7.3986      2.00000
     62      -7.3758      2.00000
     63      -7.3633      2.00000
     64      -7.3448      2.00000
     65      -7.0976      2.00000
     66      -7.0907      2.00000
     67      -7.0746      2.00000
     68      -7.0471      2.00000
     69      -6.7525      2.00000
     70      -6.6884      2.00000
     71      -6.6780      2.00000
     72      -6.6448      2.00000
     73      -6.5744      2.00000
     74      -6.5546      2.00000
     75      -6.4767      2.00000
     76      -6.4297      2.00000
     77      -6.3226      2.00000
     78      -6.3091      2.00000
     79      -6.2452      2.00000
     80      -6.2017      2.00000
     81      -5.9886      2.00000
     82      -5.9267      2.00000
     83      -5.8115      2.00000
     84      -5.7787      2.00000
     85      -5.6413      2.00000
     86      -5.6085      2.00000
     87      -5.5744      2.00000
     88      -5.5401      2.00000
     89      -5.5034      2.00000
     90      -5.4849      2.00000
     91      -5.4171      2.00000
     92      -5.3655      2.00000
     93      -5.2241      2.00000
     94      -5.1642      2.00000
     95      -5.1190      2.00000
     96      -5.1049      2.00000
     97      -4.8884      2.00000
     98      -4.8301      2.00000
     99      -4.7765      2.00000
    100      -4.7387      2.00000
    101      -4.6970      2.00000
    102      -4.6696      2.00000
    103      -4.6255      2.00000
    104      -4.6132      2.00000
    105      -4.5838      2.00000
    106      -4.5142      2.00000
    107      -4.4630      2.00000
    108      -4.4265      2.00000
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    110      -4.2485      2.00000
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    112      -4.2168      2.00000
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    114      -4.0411      2.00000
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    116      -3.8821      2.00000
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    122      -2.7644      2.00000
    123      -2.6231      2.00000
    124      -2.5361      2.00000
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    133      -2.1746      2.00000
    134      -2.1130      2.00000
    135      -2.0784      2.00000
    136      -2.0487      2.00000
    137      -2.0134      2.00000
    138      -1.9911      2.00000
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    140      -1.9288      2.00000
    141      -1.8617      2.00000
    142      -1.8007      2.00000
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    144      -1.7391      2.00000
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    153      -0.9558      2.00081
    154      -0.8911      2.01245
    155      -0.8304      2.05803
    156      -0.7747      2.02673
    157       3.5954      0.00000
    158       3.6403      0.00000
    159       3.7016      0.00000
    160       3.7616      0.00000
    161       3.8256      0.00000
    162       3.8752      0.00000
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    164       3.9478      0.00000
    165       4.1305      0.00000
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    169       5.0677      0.00000
    170       5.4356      0.00000
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    175       6.0471      0.00000
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    177       6.3453      0.00000
    178       6.3963      0.00000
    179       6.4615      0.00000
    180       6.6041      0.00000
    181       7.0570      0.00000
    182       7.1063      0.00000
    183       7.2680      0.00000
    184       7.3399      0.00000
    185       7.6650      0.00000
    186       7.7642      0.00000
    187       7.8532      0.00000
    188       7.9526      0.00000
    189       8.0369      0.00000
    190       8.0694      0.00000
    191       8.1409      0.00000
    192       8.2212      0.00000
    193       8.3417      0.00000
    194       8.3678      0.00000
    195       8.4294      0.00000
    196       8.4796      0.00000
    197       8.6122      0.00000
    198       8.6646      0.00000
    199       8.8258      0.00000
    200       8.9417      0.00000
    201       9.0513      0.00000
    202       9.1132      0.00000
    203       9.1683      0.00000
    204       9.2746      0.00000
    205       9.3037      0.00000
    206       9.4103      0.00000
    207       9.5102      0.00000
    208       9.5710      0.00000
    209       9.6623      0.00000
    210       9.7452      0.00000
    211       9.8146      0.00000
    212       9.8994      0.00000
    213       9.9863      0.00000
    214      10.0331      0.00000
    215      10.1087      0.00000
    216      10.1509      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0395      2.00000
      2     -22.0126      2.00000
      3     -21.9338      2.00000
      4     -21.9317      2.00000
      5     -21.9004      2.00000
      6     -21.8938      2.00000
      7     -21.8296      2.00000
      8     -21.8238      2.00000
      9     -21.8068      2.00000
     10     -21.7992      2.00000
     11     -21.7888      2.00000
     12     -21.7740      2.00000
     13     -20.0359      2.00000
     14     -20.0327      2.00000
     15     -20.0319      2.00000
     16     -20.0287      2.00000
     17     -19.8136      2.00000
     18     -19.7789      2.00000
     19     -19.6558      2.00000
     20     -19.6470      2.00000
     21     -19.6378      2.00000
     22     -19.6330      2.00000
     23     -19.5344      2.00000
     24     -19.5310      2.00000
     25     -19.4987      2.00000
     26     -19.4780      2.00000
     27     -19.4731      2.00000
     28     -19.4711      2.00000
     29     -14.4669      2.00000
     30     -14.4656      2.00000
     31     -14.4630      2.00000
     32     -14.4598      2.00000
     33      -9.8455      2.00000
     34      -9.7952      2.00000
     35      -9.7751      2.00000
     36      -9.7063      2.00000
     37      -9.6739      2.00000
     38      -9.6381      2.00000
     39      -9.5737      2.00000
     40      -9.5263      2.00000
     41      -9.4219      2.00000
     42      -9.2927      2.00000
     43      -9.2445      2.00000
     44      -9.2042      2.00000
     45      -8.7083      2.00000
     46      -8.6974      2.00000
     47      -8.5783      2.00000
     48      -8.5748      2.00000
     49      -8.4439      2.00000
     50      -8.4285      2.00000
     51      -8.2637      2.00000
     52      -8.2544      2.00000
     53      -8.2079      2.00000
     54      -8.1822      2.00000
     55      -8.0539      2.00000
     56      -7.9372      2.00000
     57      -7.5542      2.00000
     58      -7.5183      2.00000
     59      -7.4891      2.00000
     60      -7.4620      2.00000
     61      -7.4229      2.00000
     62      -7.3792      2.00000
     63      -7.3589      2.00000
     64      -7.3424      2.00000
     65      -7.1012      2.00000
     66      -7.0992      2.00000
     67      -7.0728      2.00000
     68      -7.0371      2.00000
     69      -6.7313      2.00000
     70      -6.6752      2.00000
     71      -6.6709      2.00000
     72      -6.6218      2.00000
     73      -6.5954      2.00000
     74      -6.5837      2.00000
     75      -6.4891      2.00000
     76      -6.4870      2.00000
     77      -6.3048      2.00000
     78      -6.3008      2.00000
     79      -6.2251      2.00000
     80      -6.2184      2.00000
     81      -6.0023      2.00000
     82      -5.9205      2.00000
     83      -5.7784      2.00000
     84      -5.7514      2.00000
     85      -5.6543      2.00000
     86      -5.5926      2.00000
     87      -5.5802      2.00000
     88      -5.5474      2.00000
     89      -5.5110      2.00000
     90      -5.4607      2.00000
     91      -5.4117      2.00000
     92      -5.3730      2.00000
     93      -5.2126      2.00000
     94      -5.1967      2.00000
     95      -5.0999      2.00000
     96      -5.0976      2.00000
     97      -4.8524      2.00000
     98      -4.8309      2.00000
     99      -4.7714      2.00000
    100      -4.7237      2.00000
    101      -4.6765      2.00000
    102      -4.6631      2.00000
    103      -4.6126      2.00000
    104      -4.5617      2.00000
    105      -4.5483      2.00000
    106      -4.5127      2.00000
    107      -4.4855      2.00000
    108      -4.4495      2.00000
    109      -4.2621      2.00000
    110      -4.2410      2.00000
    111      -4.2064      2.00000
    112      -4.2030      2.00000
    113      -4.1601      2.00000
    114      -4.0608      2.00000
    115      -4.0587      2.00000
    116      -4.0025      2.00000
    117      -3.4912      2.00000
    118      -3.2130      2.00000
    119      -3.0642      2.00000
    120      -2.9921      2.00000
    121      -2.6188      2.00000
    122      -2.6130      2.00000
    123      -2.5439      2.00000
    124      -2.5345      2.00000
    125      -2.4468      2.00000
    126      -2.4231      2.00000
    127      -2.4095      2.00000
    128      -2.3030      2.00000
    129      -2.3023      2.00000
    130      -2.2639      2.00000
    131      -2.2498      2.00000
    132      -2.1940      2.00000
    133      -2.1837      2.00000
    134      -2.1649      2.00000
    135      -2.1170      2.00000
    136      -2.1051      2.00000
    137      -2.0175      2.00000
    138      -2.0169      2.00000
    139      -1.9466      2.00000
    140      -1.9215      2.00000
    141      -1.8357      2.00000
    142      -1.8179      2.00000
    143      -1.7749      2.00000
    144      -1.7220      2.00000
    145      -1.4763      2.00000
    146      -1.4471      2.00000
    147      -1.2751      2.00000
    148      -1.2673      2.00000
    149      -1.1785      2.00000
    150      -1.1451      2.00000
    151      -1.0647      2.00000
    152      -1.0281      2.00001
    153      -1.0062      2.00005
    154      -0.8852      2.01516
    155      -0.8642      2.02838
    156      -0.8226      2.06426
    157       3.5481      0.00000
    158       3.5726      0.00000
    159       3.7213      0.00000
    160       3.7603      0.00000
    161       3.8019      0.00000
    162       3.8602      0.00000
    163       3.9230      0.00000
    164       3.9589      0.00000
    165       4.1968      0.00000
    166       4.2069      0.00000
    167       4.2895      0.00000
    168       4.3673      0.00000
    169       4.9105      0.00000
    170       5.3492      0.00000
    171       5.5833      0.00000
    172       5.7689      0.00000
    173       6.0290      0.00000
    174       6.1440      0.00000
    175       6.1578      0.00000
    176       6.3183      0.00000
    177       6.3360      0.00000
    178       6.4098      0.00000
    179       6.5729      0.00000
    180       6.7105      0.00000
    181       6.9490      0.00000
    182       6.9762      0.00000
    183       7.1238      0.00000
    184       7.1963      0.00000
    185       7.6628      0.00000
    186       7.6812      0.00000
    187       7.8119      0.00000
    188       7.9208      0.00000
    189       7.9338      0.00000
    190       8.0565      0.00000
    191       8.0912      0.00000
    192       8.1286      0.00000
    193       8.2233      0.00000
    194       8.2400      0.00000
    195       8.3929      0.00000
    196       8.5050      0.00000
    197       8.5413      0.00000
    198       8.6676      0.00000
    199       8.8119      0.00000
    200       8.8978      0.00000
    201       8.9013      0.00000
    202       9.0834      0.00000
    203       9.1809      0.00000
    204       9.2042      0.00000
    205       9.2531      0.00000
    206       9.4723      0.00000
    207       9.5549      0.00000
    208       9.6823      0.00000
    209       9.7489      0.00000
    210       9.8045      0.00000
    211       9.8840      0.00000
    212       9.9210      0.00000
    213       9.9907      0.00000
    214      10.0895      0.00000
    215      10.1236      0.00000
    216      10.2163      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0178      2.00000
      2     -21.9944      2.00000
      3     -21.9669      2.00000
      4     -21.9531      2.00000
      5     -21.8784      2.00000
      6     -21.8762      2.00000
      7     -21.8426      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0348      2.00000
     14     -20.0329      2.00000
     15     -20.0320      2.00000
     16     -20.0287      2.00000
     17     -19.7789      2.00000
     18     -19.7499      2.00000
     19     -19.7007      2.00000
     20     -19.6831      2.00000
     21     -19.6029      2.00000
     22     -19.6016      2.00000
     23     -19.5472      2.00000
     24     -19.5450      2.00000
     25     -19.5061      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4640      2.00000
     29     -14.4659      2.00000
     30     -14.4648      2.00000
     31     -14.4638      2.00000
     32     -14.4602      2.00000
     33      -9.8357      2.00000
     34      -9.8063      2.00000
     35      -9.7570      2.00000
     36      -9.7156      2.00000
     37      -9.6376      2.00000
     38      -9.6264      2.00000
     39      -9.5855      2.00000
     40      -9.5588      2.00000
     41      -9.3846      2.00000
     42      -9.2984      2.00000
     43      -9.2665      2.00000
     44      -9.2205      2.00000
     45      -8.7193      2.00000
     46      -8.7064      2.00000
     47      -8.5843      2.00000
     48      -8.5762      2.00000
     49      -8.4115      2.00000
     50      -8.3572      2.00000
     51      -8.3003      2.00000
     52      -8.2761      2.00000
     53      -8.2106      2.00000
     54      -8.1299      2.00000
     55      -8.1126      2.00000
     56      -7.9865      2.00000
     57      -7.5386      2.00000
     58      -7.5194      2.00000
     59      -7.4929      2.00000
     60      -7.4698      2.00000
     61      -7.3989      2.00000
     62      -7.3757      2.00000
     63      -7.3632      2.00000
     64      -7.3448      2.00000
     65      -7.0967      2.00000
     66      -7.0906      2.00000
     67      -7.0759      2.00000
     68      -7.0467      2.00000
     69      -6.7526      2.00000
     70      -6.6885      2.00000
     71      -6.6779      2.00000
     72      -6.6447      2.00000
     73      -6.5744      2.00000
     74      -6.5546      2.00000
     75      -6.4766      2.00000
     76      -6.4297      2.00000
     77      -6.3225      2.00000
     78      -6.3092      2.00000
     79      -6.2449      2.00000
     80      -6.2018      2.00000
     81      -5.9888      2.00000
     82      -5.9266      2.00000
     83      -5.8115      2.00000
     84      -5.7786      2.00000
     85      -5.6415      2.00000
     86      -5.6088      2.00000
     87      -5.5741      2.00000
     88      -5.5400      2.00000
     89      -5.5035      2.00000
     90      -5.4849      2.00000
     91      -5.4171      2.00000
     92      -5.3654      2.00000
     93      -5.2239      2.00000
     94      -5.1643      2.00000
     95      -5.1192      2.00000
     96      -5.1048      2.00000
     97      -4.8884      2.00000
     98      -4.8301      2.00000
     99      -4.7765      2.00000
    100      -4.7387      2.00000
    101      -4.6970      2.00000
    102      -4.6696      2.00000
    103      -4.6255      2.00000
    104      -4.6132      2.00000
    105      -4.5838      2.00000
    106      -4.5142      2.00000
    107      -4.4630      2.00000
    108      -4.4265      2.00000
    109      -4.2663      2.00000
    110      -4.2486      2.00000
    111      -4.2412      2.00000
    112      -4.2168      2.00000
    113      -4.1155      2.00000
    114      -4.0411      2.00000
    115      -4.0114      2.00000
    116      -3.8821      2.00000
    117      -3.3347      2.00000
    118      -3.1313      2.00000
    119      -2.9357      2.00000
    120      -2.8812      2.00000
    121      -2.8046      2.00000
    122      -2.7645      2.00000
    123      -2.6226      2.00000
    124      -2.5365      2.00000
    125      -2.4785      2.00000
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    127      -2.3662      2.00000
    128      -2.3339      2.00000
    129      -2.2978      2.00000
    130      -2.2733      2.00000
    131      -2.2435      2.00000
    132      -2.2126      2.00000
    133      -2.1746      2.00000
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    135      -2.0784      2.00000
    136      -2.0488      2.00000
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    138      -1.9912      2.00000
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    140      -1.9286      2.00000
    141      -1.8616      2.00000
    142      -1.8005      2.00000
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    144      -1.7389      2.00000
    145      -1.4822      2.00000
    146      -1.4479      2.00000
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    148      -1.2883      2.00000
    149      -1.2336      2.00000
    150      -1.1692      2.00000
    151      -1.1333      2.00000
    152      -1.1046      2.00000
    153      -0.9558      2.00081
    154      -0.8916      2.01220
    155      -0.8302      2.05819
    156      -0.7744      2.02572
    157       3.5953      0.00000
    158       3.6404      0.00000
    159       3.7016      0.00000
    160       3.7615      0.00000
    161       3.8257      0.00000
    162       3.8755      0.00000
    163       3.9046      0.00000
    164       3.9477      0.00000
    165       4.1306      0.00000
    166       4.2148      0.00000
    167       4.2621      0.00000
    168       4.3310      0.00000
    169       5.0678      0.00000
    170       5.4358      0.00000
    171       5.5030      0.00000
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    175       6.0471      0.00000
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    177       6.3456      0.00000
    178       6.3975      0.00000
    179       6.4609      0.00000
    180       6.6037      0.00000
    181       7.0562      0.00000
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    183       7.2681      0.00000
    184       7.3399      0.00000
    185       7.6651      0.00000
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    187       7.8538      0.00000
    188       7.9520      0.00000
    189       8.0372      0.00000
    190       8.0690      0.00000
    191       8.1394      0.00000
    192       8.2205      0.00000
    193       8.3425      0.00000
    194       8.3689      0.00000
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    196       8.4796      0.00000
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    198       8.6650      0.00000
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    200       8.9420      0.00000
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    203       9.1677      0.00000
    204       9.2724      0.00000
    205       9.3039      0.00000
    206       9.4126      0.00000
    207       9.5095      0.00000
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    209       9.6620      0.00000
    210       9.7444      0.00000
    211       9.8137      0.00000
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    213       9.9866      0.00000
    214      10.0333      0.00000
    215      10.1081      0.00000
    216      10.1509      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0176      2.00000
      2     -21.9948      2.00000
      3     -21.9665      2.00000
      4     -21.9534      2.00000
      5     -21.8782      2.00000
      6     -21.8760      2.00000
      7     -21.8427      2.00000
      8     -21.8355      2.00000
      9     -21.8121      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0348      2.00000
     14     -20.0330      2.00000
     15     -20.0319      2.00000
     16     -20.0287      2.00000
     17     -19.7786      2.00000
     18     -19.7502      2.00000
     19     -19.7003      2.00000
     20     -19.6836      2.00000
     21     -19.6026      2.00000
     22     -19.6016      2.00000
     23     -19.5473      2.00000
     24     -19.5452      2.00000
     25     -19.5062      2.00000
     26     -19.5007      2.00000
     27     -19.4687      2.00000
     28     -19.4640      2.00000
     29     -14.4658      2.00000
     30     -14.4649      2.00000
     31     -14.4638      2.00000
     32     -14.4602      2.00000
     33      -9.8356      2.00000
     34      -9.8063      2.00000
     35      -9.7571      2.00000
     36      -9.7154      2.00000
     37      -9.6379      2.00000
     38      -9.6264      2.00000
     39      -9.5851      2.00000
     40      -9.5589      2.00000
     41      -9.3845      2.00000
     42      -9.2984      2.00000
     43      -9.2665      2.00000
     44      -9.2205      2.00000
     45      -8.7179      2.00000
     46      -8.7077      2.00000
     47      -8.5846      2.00000
     48      -8.5763      2.00000
     49      -8.4097      2.00000
     50      -8.3599      2.00000
     51      -8.2995      2.00000
     52      -8.2764      2.00000
     53      -8.2061      2.00000
     54      -8.1349      2.00000
     55      -8.1130      2.00000
     56      -7.9850      2.00000
     57      -7.5386      2.00000
     58      -7.5195      2.00000
     59      -7.4929      2.00000
     60      -7.4697      2.00000
     61      -7.3988      2.00000
     62      -7.3756      2.00000
     63      -7.3632      2.00000
     64      -7.3448      2.00000
     65      -7.0972      2.00000
     66      -7.0903      2.00000
     67      -7.0759      2.00000
     68      -7.0465      2.00000
     69      -6.7524      2.00000
     70      -6.6885      2.00000
     71      -6.6778      2.00000
     72      -6.6448      2.00000
     73      -6.5745      2.00000
     74      -6.5547      2.00000
     75      -6.4766      2.00000
     76      -6.4298      2.00000
     77      -6.3224      2.00000
     78      -6.3088      2.00000
     79      -6.2452      2.00000
     80      -6.2018      2.00000
     81      -5.9887      2.00000
     82      -5.9266      2.00000
     83      -5.8112      2.00000
     84      -5.7789      2.00000
     85      -5.6413      2.00000
     86      -5.6092      2.00000
     87      -5.5738      2.00000
     88      -5.5396      2.00000
     89      -5.5036      2.00000
     90      -5.4850      2.00000
     91      -5.4170      2.00000
     92      -5.3655      2.00000
     93      -5.2240      2.00000
     94      -5.1644      2.00000
     95      -5.1191      2.00000
     96      -5.1049      2.00000
     97      -4.8883      2.00000
     98      -4.8302      2.00000
     99      -4.7765      2.00000
    100      -4.7387      2.00000
    101      -4.6970      2.00000
    102      -4.6696      2.00000
    103      -4.6255      2.00000
    104      -4.6133      2.00000
    105      -4.5839      2.00000
    106      -4.5141      2.00000
    107      -4.4630      2.00000
    108      -4.4265      2.00000
    109      -4.2663      2.00000
    110      -4.2486      2.00000
    111      -4.2411      2.00000
    112      -4.2169      2.00000
    113      -4.1154      2.00000
    114      -4.0412      2.00000
    115      -4.0116      2.00000
    116      -3.8820      2.00000
    117      -3.3348      2.00000
    118      -3.1314      2.00000
    119      -2.9354      2.00000
    120      -2.8812      2.00000
    121      -2.8045      2.00000
    122      -2.7644      2.00000
    123      -2.6226      2.00000
    124      -2.5360      2.00000
    125      -2.4785      2.00000
    126      -2.4234      2.00000
    127      -2.3665      2.00000
    128      -2.3340      2.00000
    129      -2.2979      2.00000
    130      -2.2732      2.00000
    131      -2.2435      2.00000
    132      -2.2125      2.00000
    133      -2.1748      2.00000
    134      -2.1131      2.00000
    135      -2.0786      2.00000
    136      -2.0488      2.00000
    137      -2.0134      2.00000
    138      -1.9911      2.00000
    139      -1.9613      2.00000
    140      -1.9286      2.00000
    141      -1.8617      2.00000
    142      -1.8006      2.00000
    143      -1.7549      2.00000
    144      -1.7389      2.00000
    145      -1.4824      2.00000
    146      -1.4478      2.00000
    147      -1.3477      2.00000
    148      -1.2883      2.00000
    149      -1.2335      2.00000
    150      -1.1695      2.00000
    151      -1.1336      2.00000
    152      -1.1050      2.00000
    153      -0.9555      2.00082
    154      -0.8920      2.01204
    155      -0.8297      2.05869
    156      -0.7745      2.02616
    157       3.5953      0.00000
    158       3.6406      0.00000
    159       3.7014      0.00000
    160       3.7618      0.00000
    161       3.8255      0.00000
    162       3.8754      0.00000
    163       3.9049      0.00000
    164       3.9478      0.00000
    165       4.1304      0.00000
    166       4.2147      0.00000
    167       4.2623      0.00000
    168       4.3309      0.00000
    169       5.0680      0.00000
    170       5.4353      0.00000
    171       5.5031      0.00000
    172       5.7122      0.00000
    173       5.8475      0.00000
    174       5.9908      0.00000
    175       6.0470      0.00000
    176       6.1667      0.00000
    177       6.3456      0.00000
    178       6.3972      0.00000
    179       6.4609      0.00000
    180       6.6034      0.00000
    181       7.0563      0.00000
    182       7.1071      0.00000
    183       7.2682      0.00000
    184       7.3401      0.00000
    185       7.6652      0.00000
    186       7.7636      0.00000
    187       7.8537      0.00000
    188       7.9513      0.00000
    189       8.0365      0.00000
    190       8.0689      0.00000
    191       8.1408      0.00000
    192       8.2215      0.00000
    193       8.3420      0.00000
    194       8.3697      0.00000
    195       8.4294      0.00000
    196       8.4785      0.00000
    197       8.6118      0.00000
    198       8.6651      0.00000
    199       8.8271      0.00000
    200       8.9430      0.00000
    201       9.0508      0.00000
    202       9.1134      0.00000
    203       9.1674      0.00000
    204       9.2728      0.00000
    205       9.3043      0.00000
    206       9.4124      0.00000
    207       9.5075      0.00000
    208       9.5707      0.00000
    209       9.6620      0.00000
    210       9.7459      0.00000
    211       9.8148      0.00000
    212       9.8996      0.00000
    213       9.9872      0.00000
    214      10.0334      0.00000
    215      10.1080      0.00000
    216      10.1505      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.655
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.583   0.079   0.000   0.662
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.756   0.000   3.972
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.942 131.263  39.663 249.868

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.53: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.06718 -2965.33645 -3818.80002    -0.12229    -0.23769    -0.10414
  Hartree  3196.38185  3660.90934  3275.20745     0.04925    -0.02215    -0.02155
  E(xc)   -1437.39782 -1434.99848 -1436.87381    -0.00080    -0.00073     0.00004
  Local   -3194.76013 -4499.65664 -3309.90693     0.00999     0.19473     0.09074
  n-local  -948.35737  -979.40704  -965.25256    -0.00085    -0.00304     0.00228
  augment   313.69418   319.29739   317.86336     0.00105     0.00150     0.00031
  Kinetic  5261.19862  5254.18400  5293.34384     0.09143     0.09183     0.01745
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.88589     0.18585     0.77506     0.02779     0.02444    -0.01487
  in kB       1.85744     0.38968     1.62506     0.05826     0.05125    -0.03119
  external pressure =        1.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.402E-04 -.755E-03 -.488E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.303E-03 -.354E-04 0.719E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.334E-03 0.190E-03 -.729E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.155E-03 0.499E-03 0.790E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.381E-03 0.485E-03 -.813E-04
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.381E-03 0.272E-03 0.920E-03
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.304E-03 -.361E-03 -.652E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.137E-03 0.157E-05 0.898E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.194E-04 0.177E-03 -.112E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.456E-03 -.266E-03 0.885E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.174E-03 -.641E-04 -.134E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.768E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.531E-03 -.625E-03 0.446E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.307E-03 0.185E-03 -.114E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.188E-03 0.365E-03 0.108E-02
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.382E-04 0.183E-04 -.114E-02
   0.641E+02 -.753E+02 0.128E+03   -.471E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.120E-02 -.139E-03 0.699E-03
   -.820E+02 -.160E+03 -.484E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.186E-03 -.328E-04 -.224E-03
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.232E-04 -.280E-03 0.122E-03
   -.820E+02 0.160E+03 -.485E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.403E-04 0.140E-02 -.602E-03
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.660E-04 0.231E-03 0.377E-04
   0.997E+01 -.161E+03 0.414E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.338E+02   0.208E-03 -.412E-03 0.895E-03
   -.996E+01 0.161E+03 0.414E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   -.764E-04 -.276E-03 -.954E-03
   0.994E+01 0.161E+03 0.414E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   -.162E-03 0.138E-02 0.882E-03
   -.995E+01 -.161E+03 0.414E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   0.443E-04 0.264E-03 -.949E-03
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.108E-03 -.931E-04 -.233E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.153E-03 -.165E-04 0.744E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.102E-03 -.741E-04 -.636E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.494E+01 0.395E+01   0.220E-03 0.239E-03 0.899E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   0.151E-03 0.105E-03 -.756E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.236E-03 -.380E-04 0.621E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.133E-03 0.107E-03 -.773E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.301E+01 0.343E+01 -.637E+01   -.231E-03 -.403E-03 0.190E-03
   -.271E+02 0.110E+03 -.468E+01   0.274E+02 -.118E+03 0.453E+01   -.289E+00 0.777E+01 0.151E+00   -.163E-03 -.325E-03 0.202E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   -.553E-04 -.154E-03 -.296E-03
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.289E+00 -.777E+01 0.151E+00   0.100E-03 0.989E-03 0.962E-04
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   0.180E-04 0.135E-03 -.260E-03
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   0.243E-04 0.151E-04 -.128E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.168E-04 0.403E-04 0.203E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   -.475E-05 -.447E-04 -.206E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.960E-04 -.487E-04 0.384E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.750E-04 0.329E-04 -.262E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.204E-04 -.453E-04 0.118E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.556E-04 0.484E-04 -.200E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.462E-04 -.614E-04 0.181E-03
   -.709E+01 0.548E+02 -.744E+00   0.740E+01 -.604E+02 0.646E+00   -.312E+00 0.569E+01 0.946E-01   -.142E-03 -.128E-03 0.905E-04
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   -.152E-04 -.405E-04 -.668E-04
   -.709E+01 -.547E+02 -.743E+00   0.740E+01 0.604E+02 0.645E+00   -.312E+00 -.569E+01 0.946E-01   0.123E-03 0.233E-03 0.141E-03
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   0.407E-05 0.462E-04 -.578E-04
   -.117E+02 -.278E+02 0.234E+02   0.123E+02 0.337E+02 -.259E+02   -.506E+00 -.593E+01 0.258E+01   -.853E-04 -.148E-03 -.302E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.255E-04 -.545E-04 -.212E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.281E-04 0.111E-03 -.146E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.528E-05 0.469E-04 -.261E-04
   0.360E+01 0.243E+02 0.305E+02   -.289E+01 -.290E+02 -.353E+02   -.731E+00 0.465E+01 0.479E+01   0.110E-03 -.178E-03 0.275E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.144E-04 -.510E-04 0.695E-04
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.712E-04 0.201E-04 0.387E-05
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.375E-05 0.462E-04 0.271E-04
   -.388E+02 0.119E+01 -.189E+02   0.434E+02 -.218E+01 0.234E+02   -.470E+01 0.104E+01 -.454E+01   0.713E-04 -.822E-03 0.886E-04
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.115E-04 -.392E-04 -.109E-03
   -.389E+02 -.800E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.772E-04 0.859E-04 0.113E-03
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.208E-04 0.449E-04 -.118E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.900E-04 0.125E-04 0.191E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.176E-04 -.425E-04 -.145E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.103E-03 0.218E-03 0.136E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.180E-04 0.228E-04 -.128E-03
   0.157E+02 0.323E+02 -.305E+02   -.153E+02 -.375E+02 0.352E+02   -.434E+00 0.528E+01 -.467E+01   0.261E-03 -.377E-03 0.276E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.157E-04 -.320E-04 -.160E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.709E-04 0.148E-03 0.121E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.304E-05 0.465E-04 -.135E-03
   -.512E+02 -.139E-02 0.463E+02   0.562E+02 0.535E+00 -.491E+02   -.497E+01 -.581E+00 0.291E+01   -.452E-03 -.544E-02 -.119E-02
   0.511E+02 -.349E+00 0.463E+02   -.561E+02 -.111E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.104E-03 -.171E-03 -.205E-03
   -.511E+02 -.341E+00 0.463E+02   0.561E+02 -.121E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   -.252E-03 0.447E-03 0.241E-03
   0.511E+02 0.348E+00 0.463E+02   -.561E+02 0.112E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.459E-05 0.218E-03 -.244E-03
   0.140E+03 0.201E+02 0.404E+01   -.168E+03 -.250E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.118E-02 -.879E-03 0.237E-03
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.139E-03 -.185E-03 -.497E-03
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.301E-04 0.925E-03 0.452E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.399E-04 0.191E-03 -.377E-03
   -.310E+02 0.554E+01 -.111E+01   0.304E+02 -.569E+01 0.991E+00   0.642E+00 0.145E+00 0.115E+00   -.300E-03 -.582E-03 -.231E-02
   0.310E+02 -.557E+01 -.111E+01   -.304E+02 0.572E+01 0.989E+00   -.649E+00 -.149E+00 0.115E+00   0.107E-03 -.949E-03 0.209E-02
   -.310E+02 -.553E+01 -.110E+01   0.304E+02 0.568E+01 0.989E+00   0.641E+00 -.145E+00 0.115E+00   -.443E-05 0.814E-03 -.267E-02
   0.310E+02 0.557E+01 -.111E+01   -.304E+02 -.572E+01 0.992E+00   -.640E+00 0.150E+00 0.115E+00   0.456E-05 0.183E-02 0.248E-02
 -----------------------------------------------------------------------------------------------
   0.198E-01 0.750E-01 -.869E+02   -.266E-12 -.423E-12 -.533E-13   -.195E-01 -.729E-01 0.867E+02   -.244E-03 -.199E-02 -.290E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008269      0.000464      0.002222
      5.85174      4.41008      7.77832         0.008274     -0.000929      0.003100
      7.23227      0.58482      2.05292        -0.008370     -0.000498      0.002651
      1.49040      7.06570      7.77832         0.008433      0.001351      0.002372
      1.17849      1.78907      2.03720        -0.001369      0.005296      0.001851
      7.54419      5.86146      7.76259         0.001956     -0.006386      0.002906
      5.53982      2.03619      2.03720        -0.002011     -0.006526      0.003055
      3.18285      5.61433      7.76259         0.002384      0.006307      0.001916
      3.88750      5.58035      0.47905        -0.001613      0.001264     -0.001660
      4.83517      2.07017      6.20445         0.000864     -0.001189     -0.001070
      8.24884      5.89543      0.47905        -0.001105     -0.001237     -0.000932
      0.47384      1.75509      6.20445         0.003907      0.002653     -0.002543
      2.19921      7.04183      0.44383         0.002989     -0.000269     -0.001159
      6.52346      0.60869      6.16923        -0.003017      0.000417     -0.000782
      6.56055      4.43396      0.44383         0.003004      0.000323     -0.000471
      2.16213      3.21657      6.16923        -0.004884     -0.003592     -0.006161
      4.95944      4.93485      3.06032         0.001960     -0.004394     -0.005804
      3.76324      2.71567      8.78572        -0.002202      0.004346     -0.006876
      0.59810      6.54093      3.06032         0.001411      0.003765     -0.006654
      8.12457      1.10959      8.78572        -0.001858     -0.004324     -0.006246
      4.40000      4.87738      5.22096         0.000146     -0.006510      0.002243
      4.32268      2.77314     10.94636         0.000027      0.006270      0.002258
      0.03866      6.59841      5.22096        -0.000439      0.007453      0.002650
      8.68401      1.05212     10.94636         0.000112     -0.006271      0.001613
      2.37244      2.12406      1.73943         0.014396     -0.016829     -0.014541
      6.35023      5.52646      7.46483        -0.014417      0.016302     -0.013806
      6.73378      1.70120      1.73943         0.014691      0.016527     -0.013865
      1.98889      5.94933      7.46483        -0.015076     -0.017019     -0.014555
      2.81168      6.04831      0.95156        -0.005636     -0.007330      0.013606
      5.91099      1.60222      6.67695         0.005560      0.007430      0.013125
      7.17302      5.42748      0.95156        -0.005552      0.007185      0.013296
      1.54966      2.22304      6.67695         0.004188     -0.010411      0.016543
      4.70718      4.30298      4.13649        -0.000990      0.014746      0.005526
      4.01549      3.34754      9.86189         0.000908     -0.014323      0.005654
      0.34584      7.17281      4.13649        -0.000882     -0.015480      0.006379
      8.37683      0.47772      9.86189         0.000817      0.014366      0.005320
      2.98832      1.39735      1.17067        -0.000948      0.002251      0.000924
      5.73435      6.25318      6.89606         0.000972     -0.002201      0.001050
      7.34966      2.42791      1.17067        -0.000989     -0.002217      0.001119
      1.37301      5.22261      6.89606         0.001037      0.002403      0.000812
      2.37727      5.57205      1.85315         0.000302      0.001118     -0.000478
      6.34540      2.07847      7.57855        -0.000325     -0.001100     -0.000529
      6.73861      5.90374      1.85315         0.000293     -0.001159     -0.000520
      1.98406      1.74679      7.57855        -0.000626      0.001688     -0.000460
      4.76269      3.19589      4.11436        -0.000155      0.000944     -0.001299
      3.95998      4.45464      9.83976         0.000192     -0.000962     -0.001263
      0.40136      0.62937      4.11436        -0.000107     -0.000995     -0.001488
      8.32132      7.02115      9.83976         0.000167      0.000952     -0.001270
      0.71609      4.85159      3.46300         0.014620      0.002815      0.015211
      8.00658      2.79893      9.18840         0.000713     -0.002358      0.001426
      5.07743      6.62420      3.46300        -0.000785     -0.002535      0.001380
      3.64524      1.02633      9.18840         0.000773      0.002340      0.001443
      0.74117      3.15247      3.13074        -0.016539      0.013246     -0.003019
      7.98150      4.49805      8.85614         0.002778     -0.007472      0.007756
      5.10251      0.67279      3.13074        -0.002816     -0.007577      0.007852
      3.62016      6.97773      8.85614         0.002810      0.007514      0.007781
      1.38574      3.71953      4.60455        -0.019819      0.049619     -0.021947
      7.33694      3.92350     10.32994         0.002719     -0.002701     -0.006966
      5.74708      0.09823      4.60455        -0.002722     -0.002717     -0.006994
      2.97560      7.55229     10.32994         0.002691      0.002676     -0.006918
      7.95018      4.68042      4.99747         0.004841     -0.004554     -0.001019
      0.77249      2.97011     10.72287        -0.003621      0.003853     -0.001551
      3.58884      6.79537      4.99747         0.003414      0.003665     -0.001673
      5.13383      0.85515     10.72287        -0.003601     -0.003833     -0.001596
      8.13240      3.03149      5.17369        -0.001994      0.007624     -0.004104
      0.59027      4.61903     10.89909         0.000678     -0.006772     -0.003860
      3.77106      0.79377      5.17369        -0.000411     -0.006945     -0.003835
      4.95161      6.85675     10.89909         0.000630      0.006753     -0.003872
      0.63090      3.88174      3.88237         0.029243     -0.052943      0.014276
      8.09177      3.76879      9.60776        -0.009187      0.005283     -0.001344
      4.99224      7.59405      3.88237         0.009208      0.005462     -0.001534
      3.73043      0.05648      9.60776        -0.009279     -0.005299     -0.001215
      8.04581      3.79255      4.47702        -0.014326     -0.003038      0.002280
      0.67686      3.85797     10.20242         0.010496      0.004108      0.003521
      3.68447      0.03271      4.47702        -0.010542      0.004319      0.003723
      5.03820      7.61781     10.20242         0.010653     -0.004126      0.003112
      4.72373      3.82033      1.26521         0.000613      0.000730     -0.001504
      3.99894      3.83020      6.99060         0.000924      0.000381     -0.001473
      0.36239      0.00493      1.26521         0.000693     -0.000604     -0.001397
      8.36028      7.64559      6.99060        -0.001006     -0.000582     -0.001704
 -----------------------------------------------------------------------------------
    total drift:                                0.000110      0.000062     -0.157131


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62172491 eV

  energy  without entropy=     -482.63901423  energy(sigma->0) =     -482.62748802

 d Force =-0.4252982E-04[-0.744E-03, 0.659E-03]  d Energy =-0.4107853E-04-0.145E-05
 d Force = 0.2686130E-01[ 0.327E-01, 0.210E-01]  d Ewald  = 0.2687506E-01-0.138E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  50/ 66
  Displacement:        2/  2
  Total:             100/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   40.73: real time   41.22


----------------------------------------- Iteration  102(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.89: real time    4.90
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.98: real time    4.99

 eigenvalue-minimisations  :  4056
 total energy-change (2. order) : 0.3776778E-03  (-0.3161180E-02)
 number of electron     312.0020635 magnetization 
 augmentation part       51.5861415 magnetization 

 Broyden mixing:
  rms(total) = 0.55418E-02    rms(broyden)= 0.55356E-02
  rms(prec ) = 0.61166E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.28137374
  -Hartree energ DENC   =    -10132.46006884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32746589
  PAW double counting   =     28141.52157516   -28902.66127787
  entropy T*S    EENTRO =         0.01732806
  eigenvalues    EBANDS =     -2544.47419418
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62134705 eV

  energy without entropy =     -482.63867511  energy(sigma->0) =     -482.62712307


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  102(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.41: real time    5.41
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.49: real time    5.50

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.2328529E-04  (-0.3157046E-04)
 number of electron     312.0020635 magnetization 
 augmentation part       51.5863001 magnetization 

 Broyden mixing:
  rms(total) = 0.32265E-02    rms(broyden)= 0.32255E-02
  rms(prec ) = 0.35706E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6078
  1.6078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.28137374
  -Hartree energ DENC   =    -10132.41589254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32494609
  PAW double counting   =     28140.96032727   -28902.09921063
  entropy T*S    EENTRO =         0.01734320
  eigenvalues    EBANDS =     -2544.51670846
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62137033 eV

  energy without entropy =     -482.63871353  energy(sigma->0) =     -482.62715140


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  102(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.55: real time    5.56
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.63: real time    5.64

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) :-0.3224725E-05  (-0.2879894E-05)
 number of electron     312.0020635 magnetization 
 augmentation part       51.5863160 magnetization 

 Broyden mixing:
  rms(total) = 0.11849E-02    rms(broyden)= 0.11846E-02
  rms(prec ) = 0.13632E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5594
  0.9363  2.1825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.28137374
  -Hartree energ DENC   =    -10132.39071466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32375938
  PAW double counting   =     28140.53134779   -28901.66902759
  entropy T*S    EENTRO =         0.01735366
  eigenvalues    EBANDS =     -2544.54191688
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62137356 eV

  energy without entropy =     -482.63872722  energy(sigma->0) =     -482.62715811


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  102(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.98: real time    5.98
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.02: real time    6.03

 eigenvalue-minimisations  :  4872
 total energy-change (2. order) :-0.7342551E-06  (-0.4362537E-06)
 number of electron     312.0020635 magnetization 
 augmentation part       51.5863160 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.28137374
  -Hartree energ DENC   =    -10132.38442393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32353944
  PAW double counting   =     28140.33894701   -28901.47717073
  entropy T*S    EENTRO =         0.01735450
  eigenvalues    EBANDS =     -2544.54744531
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62137429 eV

  energy without entropy =     -482.63872879  energy(sigma->0) =     -482.62715913


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8678
   2-  1s   -505.8690
   3-  1s   -505.8692
   4-  1s   -505.8704
   5-  1s   -506.0257
   6-  1s   -506.0266
   7-  1s   -506.0269
   8-  1s   -506.0281
   9-  1s   -506.0323
  10-  1s   -506.0325
  11-  1s   -506.0325
  12-  1s   -506.0359
  13-  1s   -506.1471
  14-  1s   -506.1471
  15-  1s   -506.1475
  16-  1s   -506.1570
  17-  1s   -505.9735
  18-  1s   -505.9751
  19-  1s   -505.9726
  20-  1s   -505.9747
  21-  1s   -505.9162
  22-  1s   -505.9170
  23-  1s   -505.9153
  24-  1s   -505.9169
  25-  1s   -267.2560
  26-  1s   -267.2571
  27-  1s   -267.2571
  28-  1s   -267.2587
  29-  1s   -267.3740
  30-  1s   -267.3744
  31-  1s   -267.3743
  32-  1s   -267.3801
  33-  1s   -267.2747
  34-  1s   -267.2758
  35-  1s   -267.2741
  36-  1s   -267.2756
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3122
  70-  1s   -378.3146
  71-  1s   -378.3141
  72-  1s   -378.3149
  73-  1s   -376.6057
  74-  1s   -376.6145
  75-  1s   -376.6138
  76-  1s   -376.6144
  77-  1s  -9518.5439  2s  -1151.9879  2p   -997.6382  3s   -123.5722  3p    -77.7695
     
  78-  1s  -9518.5447  2s  -1151.9888  2p   -997.6390  3s   -123.5732  3p    -77.7706
     
  79-  1s  -9518.5438  2s  -1151.9879  2p   -997.6381  3s   -123.5721  3p    -77.7694
     
  80-  1s  -9518.5437  2s  -1151.9877  2p   -997.6380  3s   -123.5721  3p    -77.7695
     

 E-fermi :  -0.6838     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0707      2.00000
      2     -22.0275      2.00000
      3     -21.9442      2.00000
      4     -21.9407      2.00000
      5     -21.8693      2.00000
      6     -21.8674      2.00000
      7     -21.8352      2.00000
      8     -21.8230      2.00000
      9     -21.8085      2.00000
     10     -21.7900      2.00000
     11     -21.7843      2.00000
     12     -21.7673      2.00000
     13     -20.0404      2.00000
     14     -20.0335      2.00000
     15     -20.0317      2.00000
     16     -20.0196      2.00000
     17     -19.8467      2.00000
     18     -19.7965      2.00000
     19     -19.6606      2.00000
     20     -19.6554      2.00000
     21     -19.5999      2.00000
     22     -19.5812      2.00000
     23     -19.5562      2.00000
     24     -19.5425      2.00000
     25     -19.5183      2.00000
     26     -19.4684      2.00000
     27     -19.4675      2.00000
     28     -19.4649      2.00000
     29     -14.4692      2.00000
     30     -14.4656      2.00000
     31     -14.4616      2.00000
     32     -14.4452      2.00000
     33      -9.9368      2.00000
     34      -9.8833      2.00000
     35      -9.8643      2.00000
     36      -9.8052      2.00000
     37      -9.7412      2.00000
     38      -9.6706      2.00000
     39      -9.5975      2.00000
     40      -9.5919      2.00000
     41      -9.2702      2.00000
     42      -9.1525      2.00000
     43      -9.1305      2.00000
     44      -9.0395      2.00000
     45      -8.5981      2.00000
     46      -8.5953      2.00000
     47      -8.5895      2.00000
     48      -8.5685      2.00000
     49      -8.5228      2.00000
     50      -8.5209      2.00000
     51      -8.2590      2.00000
     52      -8.2423      2.00000
     53      -8.2290      2.00000
     54      -8.2145      2.00000
     55      -7.8148      2.00000
     56      -7.6446      2.00000
     57      -7.6291      2.00000
     58      -7.6099      2.00000
     59      -7.5381      2.00000
     60      -7.4421      2.00000
     61      -7.4295      2.00000
     62      -7.4196      2.00000
     63      -7.3521      2.00000
     64      -7.3362      2.00000
     65      -7.1517      2.00000
     66      -7.1360      2.00000
     67      -7.1281      2.00000
     68      -7.0482      2.00000
     69      -6.8063      2.00000
     70      -6.7707      2.00000
     71      -6.7398      2.00000
     72      -6.7288      2.00000
     73      -6.6533      2.00000
     74      -6.5494      2.00000
     75      -6.4861      2.00000
     76      -6.3976      2.00000
     77      -6.2662      2.00000
     78      -6.2073      2.00000
     79      -6.1107      2.00000
     80      -6.0836      2.00000
     81      -6.0541      2.00000
     82      -5.9082      2.00000
     83      -5.7577      2.00000
     84      -5.7155      2.00000
     85      -5.6813      2.00000
     86      -5.5977      2.00000
     87      -5.5760      2.00000
     88      -5.5564      2.00000
     89      -5.4956      2.00000
     90      -5.4483      2.00000
     91      -5.4181      2.00000
     92      -5.4026      2.00000
     93      -5.3014      2.00000
     94      -5.2330      2.00000
     95      -5.1430      2.00000
     96      -5.0653      2.00000
     97      -4.9872      2.00000
     98      -4.9597      2.00000
     99      -4.8248      2.00000
    100      -4.7704      2.00000
    101      -4.7554      2.00000
    102      -4.6338      2.00000
    103      -4.5858      2.00000
    104      -4.5696      2.00000
    105      -4.5189      2.00000
    106      -4.4827      2.00000
    107      -4.4401      2.00000
    108      -4.4198      2.00000
    109      -4.2614      2.00000
    110      -4.2439      2.00000
    111      -4.2042      2.00000
    112      -4.1355      2.00000
    113      -4.0993      2.00000
    114      -3.8964      2.00000
    115      -3.7733      2.00000
    116      -3.7681      2.00000
    117      -3.7474      2.00000
    118      -3.3504      2.00000
    119      -2.9825      2.00000
    120      -2.8449      2.00000
    121      -2.8110      2.00000
    122      -2.7227      2.00000
    123      -2.6726      2.00000
    124      -2.6629      2.00000
    125      -2.5909      2.00000
    126      -2.5060      2.00000
    127      -2.4780      2.00000
    128      -2.4455      2.00000
    129      -2.3621      2.00000
    130      -2.3132      2.00000
    131      -2.2931      2.00000
    132      -2.2895      2.00000
    133      -2.2026      2.00000
    134      -2.1683      2.00000
    135      -2.1084      2.00000
    136      -2.0881      2.00000
    137      -2.0763      2.00000
    138      -2.0560      2.00000
    139      -1.8709      2.00000
    140      -1.8650      2.00000
    141      -1.8270      2.00000
    142      -1.6544      2.00000
    143      -1.6422      2.00000
    144      -1.6303      2.00000
    145      -1.3522      2.00000
    146      -1.3068      2.00000
    147      -1.3055      2.00000
    148      -1.2425      2.00000
    149      -1.2401      2.00000
    150      -1.2126      2.00000
    151      -1.1637      2.00000
    152      -1.0565      2.00000
    153      -1.0256      2.00001
    154      -0.8160      2.06837
    155      -0.7474      1.87174
    156      -0.6974      1.22776
    157       3.5916      0.00000
    158       3.6307      0.00000
    159       3.6914      0.00000
    160       3.7625      0.00000
    161       3.7823      0.00000
    162       3.8888      0.00000
    163       4.0236      0.00000
    164       4.0724      0.00000
    165       4.1128      0.00000
    166       4.1259      0.00000
    167       4.2116      0.00000
    168       4.3917      0.00000
    169       4.6189      0.00000
    170       5.1039      0.00000
    171       5.7021      0.00000
    172       5.8611      0.00000
    173       6.0742      0.00000
    174       6.1387      0.00000
    175       6.3197      0.00000
    176       6.3981      0.00000
    177       6.5802      0.00000
    178       6.5968      0.00000
    179       6.7132      0.00000
    180       6.7667      0.00000
    181       6.8686      0.00000
    182       7.1130      0.00000
    183       7.1320      0.00000
    184       7.4110      0.00000
    185       7.4691      0.00000
    186       7.6088      0.00000
    187       7.7294      0.00000
    188       7.7435      0.00000
    189       7.8675      0.00000
    190       7.9210      0.00000
    191       8.0124      0.00000
    192       8.2314      0.00000
    193       8.2320      0.00000
    194       8.2643      0.00000
    195       8.3179      0.00000
    196       8.4355      0.00000
    197       8.5583      0.00000
    198       8.7082      0.00000
    199       8.7353      0.00000
    200       8.7661      0.00000
    201       8.9232      0.00000
    202       9.0855      0.00000
    203       9.2560      0.00000
    204       9.2761      0.00000
    205       9.2807      0.00000
    206       9.3787      0.00000
    207       9.4438      0.00000
    208       9.5962      0.00000
    209       9.7445      0.00000
    210       9.7469      0.00000
    211       9.7584      0.00000
    212       9.9002      0.00000
    213       9.9971      0.00000
    214      10.1733      0.00000
    215      10.1800      0.00000
    216      10.1927      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0446      2.00000
      2     -22.0064      2.00000
      3     -21.9842      2.00000
      4     -21.9619      2.00000
      5     -21.8566      2.00000
      6     -21.8540      2.00000
      7     -21.8366      2.00000
      8     -21.8294      2.00000
      9     -21.8069      2.00000
     10     -21.7997      2.00000
     11     -21.7814      2.00000
     12     -21.7716      2.00000
     13     -20.0378      2.00000
     14     -20.0340      2.00000
     15     -20.0327      2.00000
     16     -20.0200      2.00000
     17     -19.8048      2.00000
     18     -19.7617      2.00000
     19     -19.7143      2.00000
     20     -19.6923      2.00000
     21     -19.5789      2.00000
     22     -19.5609      2.00000
     23     -19.5506      2.00000
     24     -19.5420      2.00000
     25     -19.5152      2.00000
     26     -19.4889      2.00000
     27     -19.4731      2.00000
     28     -19.4718      2.00000
     29     -14.4672      2.00000
     30     -14.4650      2.00000
     31     -14.4633      2.00000
     32     -14.4455      2.00000
     33      -9.9207      2.00000
     34      -9.8911      2.00000
     35      -9.8388      2.00000
     36      -9.8098      2.00000
     37      -9.7193      2.00000
     38      -9.6564      2.00000
     39      -9.6431      2.00000
     40      -9.6180      2.00000
     41      -9.2395      2.00000
     42      -9.1815      2.00000
     43      -9.0578      2.00000
     44      -9.0248      2.00000
     45      -8.6113      2.00000
     46      -8.6014      2.00000
     47      -8.5866      2.00000
     48      -8.5759      2.00000
     49      -8.4771      2.00000
     50      -8.4157      2.00000
     51      -8.2965      2.00000
     52      -8.2561      2.00000
     53      -8.2401      2.00000
     54      -8.1847      2.00000
     55      -8.1087      2.00000
     56      -7.9653      2.00000
     57      -7.5911      2.00000
     58      -7.5273      2.00000
     59      -7.4515      2.00000
     60      -7.4190      2.00000
     61      -7.4182      2.00000
     62      -7.3911      2.00000
     63      -7.3867      2.00000
     64      -7.3548      2.00000
     65      -7.1414      2.00000
     66      -7.1291      2.00000
     67      -7.0793      2.00000
     68      -7.0563      2.00000
     69      -6.7840      2.00000
     70      -6.7311      2.00000
     71      -6.6845      2.00000
     72      -6.6371      2.00000
     73      -6.5888      2.00000
     74      -6.5631      2.00000
     75      -6.4221      2.00000
     76      -6.3957      2.00000
     77      -6.3058      2.00000
     78      -6.2472      2.00000
     79      -6.2130      2.00000
     80      -6.1394      2.00000
     81      -5.9835      2.00000
     82      -5.8492      2.00000
     83      -5.8427      2.00000
     84      -5.7277      2.00000
     85      -5.6900      2.00000
     86      -5.6152      2.00000
     87      -5.5822      2.00000
     88      -5.5572      2.00000
     89      -5.5085      2.00000
     90      -5.4916      2.00000
     91      -5.4288      2.00000
     92      -5.4173      2.00000
     93      -5.1948      2.00000
     94      -5.1605      2.00000
     95      -5.1481      2.00000
     96      -5.0742      2.00000
     97      -4.8654      2.00000
     98      -4.8122      2.00000
     99      -4.7860      2.00000
    100      -4.6906      2.00000
    101      -4.6800      2.00000
    102      -4.6272      2.00000
    103      -4.6246      2.00000
    104      -4.5692      2.00000
    105      -4.5657      2.00000
    106      -4.5124      2.00000
    107      -4.4955      2.00000
    108      -4.4381      2.00000
    109      -4.2514      2.00000
    110      -4.2297      2.00000
    111      -4.1602      2.00000
    112      -4.1438      2.00000
    113      -4.1035      2.00000
    114      -4.0453      2.00000
    115      -4.0246      2.00000
    116      -3.9789      2.00000
    117      -3.6313      2.00000
    118      -3.2892      2.00000
    119      -3.2724      2.00000
    120      -3.1072      2.00000
    121      -2.6445      2.00000
    122      -2.6428      2.00000
    123      -2.5929      2.00000
    124      -2.5401      2.00000
    125      -2.4794      2.00000
    126      -2.4327      2.00000
    127      -2.4006      2.00000
    128      -2.3973      2.00000
    129      -2.3103      2.00000
    130      -2.2707      2.00000
    131      -2.2411      2.00000
    132      -2.2006      2.00000
    133      -2.1937      2.00000
    134      -2.1650      2.00000
    135      -2.1449      2.00000
    136      -2.1205      2.00000
    137      -2.0772      2.00000
    138      -2.0139      2.00000
    139      -1.9761      2.00000
    140      -1.8606      2.00000
    141      -1.8553      2.00000
    142      -1.7272      2.00000
    143      -1.6654      2.00000
    144      -1.6595      2.00000
    145      -1.3639      2.00000
    146      -1.2935      2.00000
    147      -1.2849      2.00000
    148      -1.2711      2.00000
    149      -1.1880      2.00000
    150      -1.1781      2.00000
    151      -1.0906      2.00000
    152      -1.0400      2.00001
    153      -0.9915      2.00012
    154      -0.9059      2.00734
    155      -0.8504      2.04010
    156      -0.8215      2.06512
    157       3.6020      0.00000
    158       3.6731      0.00000
    159       3.7473      0.00000
    160       3.8148      0.00000
    161       3.8477      0.00000
    162       3.8711      0.00000
    163       3.9502      0.00000
    164       3.9854      0.00000
    165       4.0918      0.00000
    166       4.1527      0.00000
    167       4.2195      0.00000
    168       4.3335      0.00000
    169       4.8230      0.00000
    170       5.2869      0.00000
    171       5.2946      0.00000
    172       5.6496      0.00000
    173       6.0299      0.00000
    174       6.0920      0.00000
    175       6.2622      0.00000
    176       6.3013      0.00000
    177       6.5863      0.00000
    178       6.6036      0.00000
    179       6.7461      0.00000
    180       6.8534      0.00000
    181       6.9321      0.00000
    182       7.0514      0.00000
    183       7.1402      0.00000
    184       7.2962      0.00000
    185       7.4435      0.00000
    186       7.5844      0.00000
    187       7.6262      0.00000
    188       7.8731      0.00000
    189       7.9656      0.00000
    190       7.9944      0.00000
    191       8.1634      0.00000
    192       8.1969      0.00000
    193       8.3442      0.00000
    194       8.4217      0.00000
    195       8.4654      0.00000
    196       8.5284      0.00000
    197       8.6287      0.00000
    198       8.6998      0.00000
    199       8.7918      0.00000
    200       8.9007      0.00000
    201       8.9995      0.00000
    202       9.1243      0.00000
    203       9.1619      0.00000
    204       9.2233      0.00000
    205       9.2457      0.00000
    206       9.2982      0.00000
    207       9.3230      0.00000
    208       9.5384      0.00000
    209       9.6533      0.00000
    210       9.7170      0.00000
    211       9.9643      0.00000
    212      10.0192      0.00000
    213      10.0656      0.00000
    214      10.0975      0.00000
    215      10.1421      0.00000
    216      10.1594      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0404      2.00000
      2     -22.0135      2.00000
      3     -21.9354      2.00000
      4     -21.9320      2.00000
      5     -21.9004      2.00000
      6     -21.8939      2.00000
      7     -21.8295      2.00000
      8     -21.8239      2.00000
      9     -21.8069      2.00000
     10     -21.7991      2.00000
     11     -21.7887      2.00000
     12     -21.7739      2.00000
     13     -20.0360      2.00000
     14     -20.0324      2.00000
     15     -20.0321      2.00000
     16     -20.0188      2.00000
     17     -19.8144      2.00000
     18     -19.7798      2.00000
     19     -19.6565      2.00000
     20     -19.6480      2.00000
     21     -19.6383      2.00000
     22     -19.6330      2.00000
     23     -19.5346      2.00000
     24     -19.5309      2.00000
     25     -19.4988      2.00000
     26     -19.4780      2.00000
     27     -19.4730      2.00000
     28     -19.4711      2.00000
     29     -14.4672      2.00000
     30     -14.4649      2.00000
     31     -14.4632      2.00000
     32     -14.4455      2.00000
     33      -9.8451      2.00000
     34      -9.7949      2.00000
     35      -9.7742      2.00000
     36      -9.7073      2.00000
     37      -9.6740      2.00000
     38      -9.6371      2.00000
     39      -9.5732      2.00000
     40      -9.5270      2.00000
     41      -9.4219      2.00000
     42      -9.2922      2.00000
     43      -9.2448      2.00000
     44      -9.2041      2.00000
     45      -8.7064      2.00000
     46      -8.6953      2.00000
     47      -8.5775      2.00000
     48      -8.5728      2.00000
     49      -8.4444      2.00000
     50      -8.4283      2.00000
     51      -8.2605      2.00000
     52      -8.2531      2.00000
     53      -8.2095      2.00000
     54      -8.1786      2.00000
     55      -8.0506      2.00000
     56      -7.9376      2.00000
     57      -7.5548      2.00000
     58      -7.5184      2.00000
     59      -7.4889      2.00000
     60      -7.4618      2.00000
     61      -7.4227      2.00000
     62      -7.3795      2.00000
     63      -7.3593      2.00000
     64      -7.3423      2.00000
     65      -7.1016      2.00000
     66      -7.0981      2.00000
     67      -7.0711      2.00000
     68      -7.0372      2.00000
     69      -6.7314      2.00000
     70      -6.6757      2.00000
     71      -6.6715      2.00000
     72      -6.6219      2.00000
     73      -6.5961      2.00000
     74      -6.5840      2.00000
     75      -6.4890      2.00000
     76      -6.4870      2.00000
     77      -6.3050      2.00000
     78      -6.3011      2.00000
     79      -6.2255      2.00000
     80      -6.2185      2.00000
     81      -6.0024      2.00000
     82      -5.9205      2.00000
     83      -5.7782      2.00000
     84      -5.7511      2.00000
     85      -5.6539      2.00000
     86      -5.5936      2.00000
     87      -5.5799      2.00000
     88      -5.5479      2.00000
     89      -5.5115      2.00000
     90      -5.4602      2.00000
     91      -5.4116      2.00000
     92      -5.3729      2.00000
     93      -5.2119      2.00000
     94      -5.1955      2.00000
     95      -5.0997      2.00000
     96      -5.0969      2.00000
     97      -4.8526      2.00000
     98      -4.8309      2.00000
     99      -4.7716      2.00000
    100      -4.7240      2.00000
    101      -4.6768      2.00000
    102      -4.6635      2.00000
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    106      -4.5131      2.00000
    107      -4.4858      2.00000
    108      -4.4498      2.00000
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    110      -4.2416      2.00000
    111      -4.2067      2.00000
    112      -4.2032      2.00000
    113      -4.1602      2.00000
    114      -4.0611      2.00000
    115      -4.0590      2.00000
    116      -4.0030      2.00000
    117      -3.4915      2.00000
    118      -3.2132      2.00000
    119      -3.0644      2.00000
    120      -2.9923      2.00000
    121      -2.6193      2.00000
    122      -2.6135      2.00000
    123      -2.5445      2.00000
    124      -2.5347      2.00000
    125      -2.4469      2.00000
    126      -2.4235      2.00000
    127      -2.4101      2.00000
    128      -2.3037      2.00000
    129      -2.3025      2.00000
    130      -2.2640      2.00000
    131      -2.2498      2.00000
    132      -2.1940      2.00000
    133      -2.1840      2.00000
    134      -2.1650      2.00000
    135      -2.1172      2.00000
    136      -2.1052      2.00000
    137      -2.0177      2.00000
    138      -2.0169      2.00000
    139      -1.9464      2.00000
    140      -1.9217      2.00000
    141      -1.8367      2.00000
    142      -1.8181      2.00000
    143      -1.7752      2.00000
    144      -1.7221      2.00000
    145      -1.4757      2.00000
    146      -1.4469      2.00000
    147      -1.2752      2.00000
    148      -1.2668      2.00000
    149      -1.1787      2.00000
    150      -1.1437      2.00000
    151      -1.0641      2.00000
    152      -1.0278      2.00001
    153      -1.0063      2.00005
    154      -0.8851      2.01531
    155      -0.8634      2.02913
    156      -0.8228      2.06425
    157       3.5474      0.00000
    158       3.5721      0.00000
    159       3.7210      0.00000
    160       3.7604      0.00000
    161       3.8019      0.00000
    162       3.8601      0.00000
    163       3.9224      0.00000
    164       3.9589      0.00000
    165       4.1969      0.00000
    166       4.2065      0.00000
    167       4.2893      0.00000
    168       4.3673      0.00000
    169       4.9101      0.00000
    170       5.3493      0.00000
    171       5.5828      0.00000
    172       5.7685      0.00000
    173       6.0287      0.00000
    174       6.1446      0.00000
    175       6.1574      0.00000
    176       6.3181      0.00000
    177       6.3359      0.00000
    178       6.4099      0.00000
    179       6.5732      0.00000
    180       6.7108      0.00000
    181       6.9487      0.00000
    182       6.9763      0.00000
    183       7.1227      0.00000
    184       7.1959      0.00000
    185       7.6628      0.00000
    186       7.6811      0.00000
    187       7.8107      0.00000
    188       7.9211      0.00000
    189       7.9334      0.00000
    190       8.0555      0.00000
    191       8.0920      0.00000
    192       8.1276      0.00000
    193       8.2225      0.00000
    194       8.2388      0.00000
    195       8.3920      0.00000
    196       8.5064      0.00000
    197       8.5427      0.00000
    198       8.6669      0.00000
    199       8.8116      0.00000
    200       8.8975      0.00000
    201       8.9015      0.00000
    202       9.0811      0.00000
    203       9.1814      0.00000
    204       9.2043      0.00000
    205       9.2531      0.00000
    206       9.4717      0.00000
    207       9.5541      0.00000
    208       9.6822      0.00000
    209       9.7479      0.00000
    210       9.8046      0.00000
    211       9.8844      0.00000
    212       9.9218      0.00000
    213       9.9896      0.00000
    214      10.0892      0.00000
    215      10.1245      0.00000
    216      10.2159      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0184      2.00000
      2     -21.9958      2.00000
      3     -21.9671      2.00000
      4     -21.9544      2.00000
      5     -21.8784      2.00000
      6     -21.8758      2.00000
      7     -21.8432      2.00000
      8     -21.8352      2.00000
      9     -21.8122      2.00000
     10     -21.8011      2.00000
     11     -21.7850      2.00000
     12     -21.7758      2.00000
     13     -20.0349      2.00000
     14     -20.0332      2.00000
     15     -20.0319      2.00000
     16     -20.0187      2.00000
     17     -19.7793      2.00000
     18     -19.7513      2.00000
     19     -19.7009      2.00000
     20     -19.6847      2.00000
     21     -19.6027      2.00000
     22     -19.6016      2.00000
     23     -19.5478      2.00000
     24     -19.5451      2.00000
     25     -19.5064      2.00000
     26     -19.5004      2.00000
     27     -19.4684      2.00000
     28     -19.4642      2.00000
     29     -14.4661      2.00000
     30     -14.4647      2.00000
     31     -14.4640      2.00000
     32     -14.4455      2.00000
     33      -9.8352      2.00000
     34      -9.8057      2.00000
     35      -9.7558      2.00000
     36      -9.7168      2.00000
     37      -9.6386      2.00000
     38      -9.6251      2.00000
     39      -9.5849      2.00000
     40      -9.5594      2.00000
     41      -9.3847      2.00000
     42      -9.2988      2.00000
     43      -9.2659      2.00000
     44      -9.2203      2.00000
     45      -8.7181      2.00000
     46      -8.7039      2.00000
     47      -8.5844      2.00000
     48      -8.5735      2.00000
     49      -8.4100      2.00000
     50      -8.3597      2.00000
     51      -8.3008      2.00000
     52      -8.2708      2.00000
     53      -8.2056      2.00000
     54      -8.1348      2.00000
     55      -8.1091      2.00000
     56      -7.9844      2.00000
     57      -7.5388      2.00000
     58      -7.5196      2.00000
     59      -7.4926      2.00000
     60      -7.4701      2.00000
     61      -7.3988      2.00000
     62      -7.3760      2.00000
     63      -7.3632      2.00000
     64      -7.3445      2.00000
     65      -7.0976      2.00000
     66      -7.0879      2.00000
     67      -7.0760      2.00000
     68      -7.0465      2.00000
     69      -6.7524      2.00000
     70      -6.6887      2.00000
     71      -6.6782      2.00000
     72      -6.6453      2.00000
     73      -6.5754      2.00000
     74      -6.5548      2.00000
     75      -6.4774      2.00000
     76      -6.4297      2.00000
     77      -6.3219      2.00000
     78      -6.3089      2.00000
     79      -6.2457      2.00000
     80      -6.2020      2.00000
     81      -5.9887      2.00000
     82      -5.9269      2.00000
     83      -5.8110      2.00000
     84      -5.7786      2.00000
     85      -5.6416      2.00000
     86      -5.6086      2.00000
     87      -5.5747      2.00000
     88      -5.5401      2.00000
     89      -5.5038      2.00000
     90      -5.4845      2.00000
     91      -5.4170      2.00000
     92      -5.3654      2.00000
     93      -5.2236      2.00000
     94      -5.1627      2.00000
     95      -5.1186      2.00000
     96      -5.1046      2.00000
     97      -4.8886      2.00000
     98      -4.8303      2.00000
     99      -4.7767      2.00000
    100      -4.7393      2.00000
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    110      -4.2488      2.00000
    111      -4.2415      2.00000
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    113      -4.1158      2.00000
    114      -4.0408      2.00000
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    116      -3.8823      2.00000
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    150      -1.1692      2.00000
    151      -1.1342      2.00000
    152      -1.1053      2.00000
    153      -0.9523      2.00097
    154      -0.8919      2.01217
    155      -0.8301      2.05846
    156      -0.7746      2.02575
    157       3.5949      0.00000
    158       3.6403      0.00000
    159       3.7004      0.00000
    160       3.7616      0.00000
    161       3.8256      0.00000
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    170       5.4356      0.00000
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    175       6.0466      0.00000
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    179       6.4615      0.00000
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    184       7.3398      0.00000
    185       7.6642      0.00000
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    187       7.8530      0.00000
    188       7.9515      0.00000
    189       8.0368      0.00000
    190       8.0692      0.00000
    191       8.1400      0.00000
    192       8.2213      0.00000
    193       8.3412      0.00000
    194       8.3684      0.00000
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    196       8.4795      0.00000
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    200       8.9432      0.00000
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    202       9.1133      0.00000
    203       9.1671      0.00000
    204       9.2743      0.00000
    205       9.3032      0.00000
    206       9.4122      0.00000
    207       9.5093      0.00000
    208       9.5702      0.00000
    209       9.6618      0.00000
    210       9.7463      0.00000
    211       9.8142      0.00000
    212       9.8997      0.00000
    213       9.9863      0.00000
    214      10.0335      0.00000
    215      10.1082      0.00000
    216      10.1504      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0446      2.00000
      2     -22.0064      2.00000
      3     -21.9842      2.00000
      4     -21.9619      2.00000
      5     -21.8570      2.00000
      6     -21.8535      2.00000
      7     -21.8363      2.00000
      8     -21.8298      2.00000
      9     -21.8070      2.00000
     10     -21.7995      2.00000
     11     -21.7815      2.00000
     12     -21.7715      2.00000
     13     -20.0381      2.00000
     14     -20.0340      2.00000
     15     -20.0325      2.00000
     16     -20.0200      2.00000
     17     -19.8049      2.00000
     18     -19.7617      2.00000
     19     -19.7142      2.00000
     20     -19.6924      2.00000
     21     -19.5789      2.00000
     22     -19.5608      2.00000
     23     -19.5506      2.00000
     24     -19.5419      2.00000
     25     -19.5152      2.00000
     26     -19.4889      2.00000
     27     -19.4731      2.00000
     28     -19.4718      2.00000
     29     -14.4673      2.00000
     30     -14.4650      2.00000
     31     -14.4633      2.00000
     32     -14.4455      2.00000
     33      -9.9207      2.00000
     34      -9.8911      2.00000
     35      -9.8389      2.00000
     36      -9.8098      2.00000
     37      -9.7192      2.00000
     38      -9.6565      2.00000
     39      -9.6430      2.00000
     40      -9.6182      2.00000
     41      -9.2392      2.00000
     42      -9.1818      2.00000
     43      -9.0575      2.00000
     44      -9.0251      2.00000
     45      -8.6112      2.00000
     46      -8.6016      2.00000
     47      -8.5869      2.00000
     48      -8.5756      2.00000
     49      -8.4760      2.00000
     50      -8.4174      2.00000
     51      -8.2979      2.00000
     52      -8.2552      2.00000
     53      -8.2350      2.00000
     54      -8.1877      2.00000
     55      -8.1107      2.00000
     56      -7.9643      2.00000
     57      -7.5909      2.00000
     58      -7.5275      2.00000
     59      -7.4523      2.00000
     60      -7.4187      2.00000
     61      -7.4177      2.00000
     62      -7.3910      2.00000
     63      -7.3868      2.00000
     64      -7.3550      2.00000
     65      -7.1423      2.00000
     66      -7.1283      2.00000
     67      -7.0786      2.00000
     68      -7.0569      2.00000
     69      -6.7840      2.00000
     70      -6.7306      2.00000
     71      -6.6850      2.00000
     72      -6.6367      2.00000
     73      -6.5893      2.00000
     74      -6.5630      2.00000
     75      -6.4223      2.00000
     76      -6.3956      2.00000
     77      -6.3066      2.00000
     78      -6.2467      2.00000
     79      -6.2129      2.00000
     80      -6.1392      2.00000
     81      -5.9832      2.00000
     82      -5.8495      2.00000
     83      -5.8431      2.00000
     84      -5.7272      2.00000
     85      -5.6895      2.00000
     86      -5.6159      2.00000
     87      -5.5826      2.00000
     88      -5.5572      2.00000
     89      -5.5084      2.00000
     90      -5.4915      2.00000
     91      -5.4290      2.00000
     92      -5.4170      2.00000
     93      -5.1945      2.00000
     94      -5.1609      2.00000
     95      -5.1482      2.00000
     96      -5.0739      2.00000
     97      -4.8660      2.00000
     98      -4.8115      2.00000
     99      -4.7861      2.00000
    100      -4.6905      2.00000
    101      -4.6800      2.00000
    102      -4.6272      2.00000
    103      -4.6247      2.00000
    104      -4.5694      2.00000
    105      -4.5657      2.00000
    106      -4.5122      2.00000
    107      -4.4955      2.00000
    108      -4.4382      2.00000
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    110      -4.2294      2.00000
    111      -4.1600      2.00000
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    116      -3.9787      2.00000
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    124      -2.5403      2.00000
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    133      -2.1945      2.00000
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    140      -1.8609      2.00000
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    157       3.6019      0.00000
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    205       9.2468      0.00000
    206       9.2973      0.00000
    207       9.3236      0.00000
    208       9.5365      0.00000
    209       9.6525      0.00000
    210       9.7154      0.00000
    211       9.9623      0.00000
    212      10.0210      0.00000
    213      10.0673      0.00000
    214      10.0996      0.00000
    215      10.1422      0.00000
    216      10.1590      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0188      2.00000
      2     -21.9951      2.00000
      3     -21.9679      2.00000
      4     -21.9538      2.00000
      5     -21.8780      2.00000
      6     -21.8770      2.00000
      7     -21.8422      2.00000
      8     -21.8355      2.00000
      9     -21.8121      2.00000
     10     -21.8014      2.00000
     11     -21.7852      2.00000
     12     -21.7757      2.00000
     13     -20.0351      2.00000
     14     -20.0329      2.00000
     15     -20.0319      2.00000
     16     -20.0188      2.00000
     17     -19.7798      2.00000
     18     -19.7505      2.00000
     19     -19.7017      2.00000
     20     -19.6838      2.00000
     21     -19.6035      2.00000
     22     -19.6017      2.00000
     23     -19.5470      2.00000
     24     -19.5452      2.00000
     25     -19.5059      2.00000
     26     -19.5010      2.00000
     27     -19.4689      2.00000
     28     -19.4638      2.00000
     29     -14.4661      2.00000
     30     -14.4647      2.00000
     31     -14.4639      2.00000
     32     -14.4455      2.00000
     33      -9.8354      2.00000
     34      -9.8055      2.00000
     35      -9.7558      2.00000
     36      -9.7170      2.00000
     37      -9.6376      2.00000
     38      -9.6256      2.00000
     39      -9.5849      2.00000
     40      -9.5597      2.00000
     41      -9.3845      2.00000
     42      -9.2985      2.00000
     43      -9.2662      2.00000
     44      -9.2205      2.00000
     45      -8.7157      2.00000
     46      -8.7063      2.00000
     47      -8.5822      2.00000
     48      -8.5759      2.00000
     49      -8.4104      2.00000
     50      -8.3584      2.00000
     51      -8.3014      2.00000
     52      -8.2709      2.00000
     53      -8.2078      2.00000
     54      -8.1344      2.00000
     55      -8.1051      2.00000
     56      -7.9866      2.00000
     57      -7.5386      2.00000
     58      -7.5200      2.00000
     59      -7.4928      2.00000
     60      -7.4693      2.00000
     61      -7.3984      2.00000
     62      -7.3762      2.00000
     63      -7.3636      2.00000
     64      -7.3448      2.00000
     65      -7.0978      2.00000
     66      -7.0908      2.00000
     67      -7.0725      2.00000
     68      -7.0468      2.00000
     69      -6.7528      2.00000
     70      -6.6883      2.00000
     71      -6.6793      2.00000
     72      -6.6449      2.00000
     73      -6.5746      2.00000
     74      -6.5548      2.00000
     75      -6.4767      2.00000
     76      -6.4297      2.00000
     77      -6.3230      2.00000
     78      -6.3093      2.00000
     79      -6.2454      2.00000
     80      -6.2019      2.00000
     81      -5.9889      2.00000
     82      -5.9266      2.00000
     83      -5.8114      2.00000
     84      -5.7785      2.00000
     85      -5.6410      2.00000
     86      -5.6085      2.00000
     87      -5.5748      2.00000
     88      -5.5407      2.00000
     89      -5.5031      2.00000
     90      -5.4850      2.00000
     91      -5.4168      2.00000
     92      -5.3655      2.00000
     93      -5.2234      2.00000
     94      -5.1643      2.00000
     95      -5.1187      2.00000
     96      -5.1035      2.00000
     97      -4.8881      2.00000
     98      -4.8303      2.00000
     99      -4.7772      2.00000
    100      -4.7388      2.00000
    101      -4.6972      2.00000
    102      -4.6701      2.00000
    103      -4.6258      2.00000
    104      -4.6135      2.00000
    105      -4.5842      2.00000
    106      -4.5144      2.00000
    107      -4.4633      2.00000
    108      -4.4268      2.00000
    109      -4.2667      2.00000
    110      -4.2489      2.00000
    111      -4.2418      2.00000
    112      -4.2171      2.00000
    113      -4.1152      2.00000
    114      -4.0414      2.00000
    115      -4.0116      2.00000
    116      -3.8823      2.00000
    117      -3.3350      2.00000
    118      -3.1314      2.00000
    119      -2.9359      2.00000
    120      -2.8821      2.00000
    121      -2.8052      2.00000
    122      -2.7648      2.00000
    123      -2.6239      2.00000
    124      -2.5363      2.00000
    125      -2.4790      2.00000
    126      -2.4237      2.00000
    127      -2.3666      2.00000
    128      -2.3341      2.00000
    129      -2.2984      2.00000
    130      -2.2730      2.00000
    131      -2.2438      2.00000
    132      -2.2123      2.00000
    133      -2.1746      2.00000
    134      -2.1132      2.00000
    135      -2.0788      2.00000
    136      -2.0487      2.00000
    137      -2.0135      2.00000
    138      -1.9911      2.00000
    139      -1.9616      2.00000
    140      -1.9296      2.00000
    141      -1.8618      2.00000
    142      -1.8009      2.00000
    143      -1.7551      2.00000
    144      -1.7393      2.00000
    145      -1.4815      2.00000
    146      -1.4485      2.00000
    147      -1.3472      2.00000
    148      -1.2885      2.00000
    149      -1.2338      2.00000
    150      -1.1681      2.00000
    151      -1.1340      2.00000
    152      -1.1035      2.00000
    153      -0.9559      2.00081
    154      -0.8901      2.01294
    155      -0.8303      2.05833
    156      -0.7745      2.02547
    157       3.5948      0.00000
    158       3.6397      0.00000
    159       3.7017      0.00000
    160       3.7613      0.00000
    161       3.8252      0.00000
    162       3.8748      0.00000
    163       3.9047      0.00000
    164       3.9478      0.00000
    165       4.1304      0.00000
    166       4.2143      0.00000
    167       4.2624      0.00000
    168       4.3309      0.00000
    169       5.0676      0.00000
    170       5.4357      0.00000
    171       5.5031      0.00000
    172       5.7118      0.00000
    173       5.8466      0.00000
    174       5.9909      0.00000
    175       6.0465      0.00000
    176       6.1666      0.00000
    177       6.3456      0.00000
    178       6.3968      0.00000
    179       6.4617      0.00000
    180       6.6039      0.00000
    181       7.0553      0.00000
    182       7.1059      0.00000
    183       7.2686      0.00000
    184       7.3406      0.00000
    185       7.6645      0.00000
    186       7.7640      0.00000
    187       7.8533      0.00000
    188       7.9504      0.00000
    189       8.0370      0.00000
    190       8.0694      0.00000
    191       8.1397      0.00000
    192       8.2211      0.00000
    193       8.3409      0.00000
    194       8.3688      0.00000
    195       8.4279      0.00000
    196       8.4791      0.00000
    197       8.6128      0.00000
    198       8.6644      0.00000
    199       8.8258      0.00000
    200       8.9434      0.00000
    201       9.0514      0.00000
    202       9.1136      0.00000
    203       9.1676      0.00000
    204       9.2730      0.00000
    205       9.3032      0.00000
    206       9.4112      0.00000
    207       9.5108      0.00000
    208       9.5705      0.00000
    209       9.6609      0.00000
    210       9.7451      0.00000
    211       9.8146      0.00000
    212       9.8994      0.00000
    213       9.9863      0.00000
    214      10.0339      0.00000
    215      10.1087      0.00000
    216      10.1509      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0403      2.00000
      2     -22.0135      2.00000
      3     -21.9354      2.00000
      4     -21.9319      2.00000
      5     -21.9004      2.00000
      6     -21.8939      2.00000
      7     -21.8298      2.00000
      8     -21.8238      2.00000
      9     -21.8067      2.00000
     10     -21.7991      2.00000
     11     -21.7888      2.00000
     12     -21.7739      2.00000
     13     -20.0357      2.00000
     14     -20.0327      2.00000
     15     -20.0321      2.00000
     16     -20.0188      2.00000
     17     -19.8144      2.00000
     18     -19.7798      2.00000
     19     -19.6565      2.00000
     20     -19.6478      2.00000
     21     -19.6383      2.00000
     22     -19.6332      2.00000
     23     -19.5344      2.00000
     24     -19.5312      2.00000
     25     -19.4987      2.00000
     26     -19.4780      2.00000
     27     -19.4730      2.00000
     28     -19.4711      2.00000
     29     -14.4672      2.00000
     30     -14.4649      2.00000
     31     -14.4633      2.00000
     32     -14.4455      2.00000
     33      -9.8451      2.00000
     34      -9.7953      2.00000
     35      -9.7743      2.00000
     36      -9.7060      2.00000
     37      -9.6740      2.00000
     38      -9.6376      2.00000
     39      -9.5739      2.00000
     40      -9.5267      2.00000
     41      -9.4223      2.00000
     42      -9.2919      2.00000
     43      -9.2448      2.00000
     44      -9.2040      2.00000
     45      -8.7063      2.00000
     46      -8.6953      2.00000
     47      -8.5774      2.00000
     48      -8.5729      2.00000
     49      -8.4445      2.00000
     50      -8.4280      2.00000
     51      -8.2635      2.00000
     52      -8.2531      2.00000
     53      -8.2047      2.00000
     54      -8.1792      2.00000
     55      -8.0531      2.00000
     56      -7.9364      2.00000
     57      -7.5545      2.00000
     58      -7.5186      2.00000
     59      -7.4893      2.00000
     60      -7.4617      2.00000
     61      -7.4230      2.00000
     62      -7.3791      2.00000
     63      -7.3588      2.00000
     64      -7.3426      2.00000
     65      -7.1009      2.00000
     66      -7.0978      2.00000
     67      -7.0727      2.00000
     68      -7.0365      2.00000
     69      -6.7314      2.00000
     70      -6.6756      2.00000
     71      -6.6713      2.00000
     72      -6.6221      2.00000
     73      -6.5959      2.00000
     74      -6.5843      2.00000
     75      -6.4890      2.00000
     76      -6.4869      2.00000
     77      -6.3050      2.00000
     78      -6.3010      2.00000
     79      -6.2255      2.00000
     80      -6.2185      2.00000
     81      -6.0023      2.00000
     82      -5.9205      2.00000
     83      -5.7785      2.00000
     84      -5.7510      2.00000
     85      -5.6540      2.00000
     86      -5.5926      2.00000
     87      -5.5806      2.00000
     88      -5.5479      2.00000
     89      -5.5110      2.00000
     90      -5.4608      2.00000
     91      -5.4117      2.00000
     92      -5.3728      2.00000
     93      -5.2118      2.00000
     94      -5.1959      2.00000
     95      -5.0996      2.00000
     96      -5.0966      2.00000
     97      -4.8528      2.00000
     98      -4.8310      2.00000
     99      -4.7715      2.00000
    100      -4.7240      2.00000
    101      -4.6766      2.00000
    102      -4.6634      2.00000
    103      -4.6130      2.00000
    104      -4.5620      2.00000
    105      -4.5487      2.00000
    106      -4.5131      2.00000
    107      -4.4859      2.00000
    108      -4.4498      2.00000
    109      -4.2626      2.00000
    110      -4.2412      2.00000
    111      -4.2066      2.00000
    112      -4.2035      2.00000
    113      -4.1602      2.00000
    114      -4.0612      2.00000
    115      -4.0591      2.00000
    116      -4.0028      2.00000
    117      -3.4913      2.00000
    118      -3.2132      2.00000
    119      -3.0646      2.00000
    120      -2.9924      2.00000
    121      -2.6192      2.00000
    122      -2.6133      2.00000
    123      -2.5445      2.00000
    124      -2.5351      2.00000
    125      -2.4470      2.00000
    126      -2.4232      2.00000
    127      -2.4096      2.00000
    128      -2.3037      2.00000
    129      -2.3025      2.00000
    130      -2.2641      2.00000
    131      -2.2498      2.00000
    132      -2.1941      2.00000
    133      -2.1839      2.00000
    134      -2.1656      2.00000
    135      -2.1171      2.00000
    136      -2.1054      2.00000
    137      -2.0177      2.00000
    138      -2.0167      2.00000
    139      -1.9470      2.00000
    140      -1.9216      2.00000
    141      -1.8361      2.00000
    142      -1.8182      2.00000
    143      -1.7751      2.00000
    144      -1.7224      2.00000
    145      -1.4759      2.00000
    146      -1.4467      2.00000
    147      -1.2749      2.00000
    148      -1.2663      2.00000
    149      -1.1783      2.00000
    150      -1.1448      2.00000
    151      -1.0644      2.00000
    152      -1.0278      2.00001
    153      -1.0056      2.00005
    154      -0.8852      2.01527
    155      -0.8641      2.02861
    156      -0.8222      2.06464
    157       3.5475      0.00000
    158       3.5721      0.00000
    159       3.7212      0.00000
    160       3.7600      0.00000
    161       3.8018      0.00000
    162       3.8603      0.00000
    163       3.9229      0.00000
    164       3.9585      0.00000
    165       4.1964      0.00000
    166       4.2068      0.00000
    167       4.2895      0.00000
    168       4.3673      0.00000
    169       4.9102      0.00000
    170       5.3490      0.00000
    171       5.5829      0.00000
    172       5.7689      0.00000
    173       6.0289      0.00000
    174       6.1439      0.00000
    175       6.1576      0.00000
    176       6.3172      0.00000
    177       6.3363      0.00000
    178       6.4099      0.00000
    179       6.5739      0.00000
    180       6.7113      0.00000
    181       6.9487      0.00000
    182       6.9753      0.00000
    183       7.1225      0.00000
    184       7.1965      0.00000
    185       7.6624      0.00000
    186       7.6812      0.00000
    187       7.8113      0.00000
    188       7.9208      0.00000
    189       7.9340      0.00000
    190       8.0556      0.00000
    191       8.0917      0.00000
    192       8.1268      0.00000
    193       8.2227      0.00000
    194       8.2391      0.00000
    195       8.3915      0.00000
    196       8.5054      0.00000
    197       8.5408      0.00000
    198       8.6688      0.00000
    199       8.8127      0.00000
    200       8.8983      0.00000
    201       8.9022      0.00000
    202       9.0821      0.00000
    203       9.1799      0.00000
    204       9.2040      0.00000
    205       9.2527      0.00000
    206       9.4709      0.00000
    207       9.5545      0.00000
    208       9.6825      0.00000
    209       9.7492      0.00000
    210       9.8049      0.00000
    211       9.8846      0.00000
    212       9.9212      0.00000
    213       9.9901      0.00000
    214      10.0887      0.00000
    215      10.1229      0.00000
    216      10.2166      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0188      2.00000
      2     -21.9952      2.00000
      3     -21.9680      2.00000
      4     -21.9537      2.00000
      5     -21.8790      2.00000
      6     -21.8759      2.00000
      7     -21.8428      2.00000
      8     -21.8351      2.00000
      9     -21.8121      2.00000
     10     -21.8013      2.00000
     11     -21.7853      2.00000
     12     -21.7756      2.00000
     13     -20.0347      2.00000
     14     -20.0331      2.00000
     15     -20.0321      2.00000
     16     -20.0187      2.00000
     17     -19.7798      2.00000
     18     -19.7506      2.00000
     19     -19.7018      2.00000
     20     -19.6836      2.00000
     21     -19.6037      2.00000
     22     -19.6015      2.00000
     23     -19.5473      2.00000
     24     -19.5450      2.00000
     25     -19.5058      2.00000
     26     -19.5010      2.00000
     27     -19.4689      2.00000
     28     -19.4638      2.00000
     29     -14.4661      2.00000
     30     -14.4646      2.00000
     31     -14.4640      2.00000
     32     -14.4455      2.00000
     33      -9.8354      2.00000
     34      -9.8062      2.00000
     35      -9.7557      2.00000
     36      -9.7156      2.00000
     37      -9.6379      2.00000
     38      -9.6261      2.00000
     39      -9.5856      2.00000
     40      -9.5590      2.00000
     41      -9.3850      2.00000
     42      -9.2983      2.00000
     43      -9.2660      2.00000
     44      -9.2204      2.00000
     45      -8.7154      2.00000
     46      -8.7065      2.00000
     47      -8.5823      2.00000
     48      -8.5763      2.00000
     49      -8.4107      2.00000
     50      -8.3561      2.00000
     51      -8.2994      2.00000
     52      -8.2754      2.00000
     53      -8.2095      2.00000
     54      -8.1259      2.00000
     55      -8.1114      2.00000
     56      -7.9861      2.00000
     57      -7.5385      2.00000
     58      -7.5195      2.00000
     59      -7.4931      2.00000
     60      -7.4700      2.00000
     61      -7.3991      2.00000
     62      -7.3756      2.00000
     63      -7.3632      2.00000
     64      -7.3448      2.00000
     65      -7.0953      2.00000
     66      -7.0903      2.00000
     67      -7.0760      2.00000
     68      -7.0461      2.00000
     69      -6.7531      2.00000
     70      -6.6888      2.00000
     71      -6.6780      2.00000
     72      -6.6455      2.00000
     73      -6.5745      2.00000
     74      -6.5548      2.00000
     75      -6.4768      2.00000
     76      -6.4295      2.00000
     77      -6.3224      2.00000
     78      -6.3098      2.00000
     79      -6.2450      2.00000
     80      -6.2022      2.00000
     81      -5.9888      2.00000
     82      -5.9266      2.00000
     83      -5.8118      2.00000
     84      -5.7785      2.00000
     85      -5.6413      2.00000
     86      -5.6085      2.00000
     87      -5.5742      2.00000
     88      -5.5405      2.00000
     89      -5.5036      2.00000
     90      -5.4848      2.00000
     91      -5.4168      2.00000
     92      -5.3655      2.00000
     93      -5.2238      2.00000
     94      -5.1638      2.00000
     95      -5.1183      2.00000
     96      -5.1041      2.00000
     97      -4.8884      2.00000
     98      -4.8306      2.00000
     99      -4.7765      2.00000
    100      -4.7388      2.00000
    101      -4.6975      2.00000
    102      -4.6699      2.00000
    103      -4.6258      2.00000
    104      -4.6136      2.00000
    105      -4.5841      2.00000
    106      -4.5145      2.00000
    107      -4.4632      2.00000
    108      -4.4268      2.00000
    109      -4.2669      2.00000
    110      -4.2490      2.00000
    111      -4.2413      2.00000
    112      -4.2173      2.00000
    113      -4.1153      2.00000
    114      -4.0414      2.00000
    115      -4.0117      2.00000
    116      -3.8824      2.00000
    117      -3.3348      2.00000
    118      -3.1316      2.00000
    119      -2.9366      2.00000
    120      -2.8811      2.00000
    121      -2.8050      2.00000
    122      -2.7650      2.00000
    123      -2.6228      2.00000
    124      -2.5374      2.00000
    125      -2.4787      2.00000
    126      -2.4240      2.00000
    127      -2.3665      2.00000
    128      -2.3340      2.00000
    129      -2.2981      2.00000
    130      -2.2734      2.00000
    131      -2.2437      2.00000
    132      -2.2129      2.00000
    133      -2.1747      2.00000
    134      -2.1130      2.00000
    135      -2.0784      2.00000
    136      -2.0494      2.00000
    137      -2.0137      2.00000
    138      -1.9914      2.00000
    139      -1.9613      2.00000
    140      -1.9286      2.00000
    141      -1.8619      2.00000
    142      -1.8007      2.00000
    143      -1.7560      2.00000
    144      -1.7389      2.00000
    145      -1.4819      2.00000
    146      -1.4472      2.00000
    147      -1.3478      2.00000
    148      -1.2886      2.00000
    149      -1.2339      2.00000
    150      -1.1689      2.00000
    151      -1.1323      2.00000
    152      -1.1039      2.00000
    153      -0.9556      2.00083
    154      -0.8910      2.01255
    155      -0.8302      2.05837
    156      -0.7743      2.02450
    157       3.5948      0.00000
    158       3.6400      0.00000
    159       3.7014      0.00000
    160       3.7611      0.00000
    161       3.8255      0.00000
    162       3.8756      0.00000
    163       3.9042      0.00000
    164       3.9476      0.00000
    165       4.1302      0.00000
    166       4.2150      0.00000
    167       4.2619      0.00000
    168       4.3310      0.00000
    169       5.0677      0.00000
    170       5.4355      0.00000
    171       5.5031      0.00000
    172       5.7116      0.00000
    173       5.8473      0.00000
    174       5.9915      0.00000
    175       6.0455      0.00000
    176       6.1658      0.00000
    177       6.3456      0.00000
    178       6.3972      0.00000
    179       6.4612      0.00000
    180       6.6048      0.00000
    181       7.0566      0.00000
    182       7.1054      0.00000
    183       7.2683      0.00000
    184       7.3400      0.00000
    185       7.6652      0.00000
    186       7.7627      0.00000
    187       7.8532      0.00000
    188       7.9507      0.00000
    189       8.0368      0.00000
    190       8.0694      0.00000
    191       8.1403      0.00000
    192       8.2206      0.00000
    193       8.3409      0.00000
    194       8.3690      0.00000
    195       8.4293      0.00000
    196       8.4791      0.00000
    197       8.6109      0.00000
    198       8.6650      0.00000
    199       8.8263      0.00000
    200       8.9428      0.00000
    201       9.0503      0.00000
    202       9.1143      0.00000
    203       9.1669      0.00000
    204       9.2730      0.00000
    205       9.3040      0.00000
    206       9.4119      0.00000
    207       9.5103      0.00000
    208       9.5713      0.00000
    209       9.6622      0.00000
    210       9.7454      0.00000
    211       9.8145      0.00000
    212       9.8997      0.00000
    213       9.9851      0.00000
    214      10.0331      0.00000
    215      10.1081      0.00000
    216      10.1507      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0183      2.00000
      2     -21.9960      2.00000
      3     -21.9671      2.00000
      4     -21.9544      2.00000
      5     -21.8780      2.00000
      6     -21.8763      2.00000
      7     -21.8426      2.00000
      8     -21.8358      2.00000
      9     -21.8121      2.00000
     10     -21.8012      2.00000
     11     -21.7850      2.00000
     12     -21.7759      2.00000
     13     -20.0348      2.00000
     14     -20.0331      2.00000
     15     -20.0320      2.00000
     16     -20.0187      2.00000
     17     -19.7793      2.00000
     18     -19.7514      2.00000
     19     -19.7007      2.00000
     20     -19.6848      2.00000
     21     -19.6027      2.00000
     22     -19.6017      2.00000
     23     -19.5475      2.00000
     24     -19.5453      2.00000
     25     -19.5064      2.00000
     26     -19.5004      2.00000
     27     -19.4684      2.00000
     28     -19.4642      2.00000
     29     -14.4661      2.00000
     30     -14.4647      2.00000
     31     -14.4640      2.00000
     32     -14.4455      2.00000
     33      -9.8354      2.00000
     34      -9.8056      2.00000
     35      -9.7565      2.00000
     36      -9.7153      2.00000
     37      -9.6379      2.00000
     38      -9.6263      2.00000
     39      -9.5851      2.00000
     40      -9.5593      2.00000
     41      -9.3848      2.00000
     42      -9.2993      2.00000
     43      -9.2653      2.00000
     44      -9.2203      2.00000
     45      -8.7181      2.00000
     46      -8.7037      2.00000
     47      -8.5846      2.00000
     48      -8.5736      2.00000
     49      -8.4099      2.00000
     50      -8.3599      2.00000
     51      -8.2978      2.00000
     52      -8.2750      2.00000
     53      -8.2024      2.00000
     54      -8.1343      2.00000
     55      -8.1123      2.00000
     56      -7.9835      2.00000
     57      -7.5388      2.00000
     58      -7.5197      2.00000
     59      -7.4929      2.00000
     60      -7.4694      2.00000
     61      -7.3992      2.00000
     62      -7.3757      2.00000
     63      -7.3631      2.00000
     64      -7.3449      2.00000
     65      -7.0968      2.00000
     66      -7.0896      2.00000
     67      -7.0759      2.00000
     68      -7.0454      2.00000
     69      -6.7527      2.00000
     70      -6.6888      2.00000
     71      -6.6782      2.00000
     72      -6.6451      2.00000
     73      -6.5749      2.00000
     74      -6.5555      2.00000
     75      -6.4767      2.00000
     76      -6.4303      2.00000
     77      -6.3226      2.00000
     78      -6.3085      2.00000
     79      -6.2455      2.00000
     80      -6.2021      2.00000
     81      -5.9888      2.00000
     82      -5.9267      2.00000
     83      -5.8111      2.00000
     84      -5.7787      2.00000
     85      -5.6409      2.00000
     86      -5.6096      2.00000
     87      -5.5739      2.00000
     88      -5.5397      2.00000
     89      -5.5040      2.00000
     90      -5.4852      2.00000
     91      -5.4170      2.00000
     92      -5.3654      2.00000
     93      -5.2228      2.00000
     94      -5.1634      2.00000
     95      -5.1189      2.00000
     96      -5.1041      2.00000
     97      -4.8886      2.00000
     98      -4.8304      2.00000
     99      -4.7769      2.00000
    100      -4.7391      2.00000
    101      -4.6972      2.00000
    102      -4.6700      2.00000
    103      -4.6259      2.00000
    104      -4.6136      2.00000
    105      -4.5841      2.00000
    106      -4.5144      2.00000
    107      -4.4634      2.00000
    108      -4.4268      2.00000
    109      -4.2666      2.00000
    110      -4.2491      2.00000
    111      -4.2416      2.00000
    112      -4.2171      2.00000
    113      -4.1157      2.00000
    114      -4.0413      2.00000
    115      -4.0115      2.00000
    116      -3.8822      2.00000
    117      -3.3353      2.00000
    118      -3.1316      2.00000
    119      -2.9357      2.00000
    120      -2.8815      2.00000
    121      -2.8049      2.00000
    122      -2.7650      2.00000
    123      -2.6231      2.00000
    124      -2.5361      2.00000
    125      -2.4789      2.00000
    126      -2.4237      2.00000
    127      -2.3669      2.00000
    128      -2.3345      2.00000
    129      -2.2983      2.00000
    130      -2.2735      2.00000
    131      -2.2437      2.00000
    132      -2.2124      2.00000
    133      -2.1748      2.00000
    134      -2.1135      2.00000
    135      -2.0793      2.00000
    136      -2.0486      2.00000
    137      -2.0134      2.00000
    138      -1.9911      2.00000
    139      -1.9618      2.00000
    140      -1.9289      2.00000
    141      -1.8623      2.00000
    142      -1.8010      2.00000
    143      -1.7547      2.00000
    144      -1.7393      2.00000
    145      -1.4821      2.00000
    146      -1.4473      2.00000
    147      -1.3480      2.00000
    148      -1.2875      2.00000
    149      -1.2328      2.00000
    150      -1.1699      2.00000
    151      -1.1333      2.00000
    152      -1.1045      2.00000
    153      -0.9548      2.00086
    154      -0.8920      2.01216
    155      -0.8290      2.05946
    156      -0.7747      2.02593
    157       3.5949      0.00000
    158       3.6401      0.00000
    159       3.7008      0.00000
    160       3.7616      0.00000
    161       3.8251      0.00000
    162       3.8751      0.00000
    163       3.9048      0.00000
    164       3.9478      0.00000
    165       4.1302      0.00000
    166       4.2144      0.00000
    167       4.2625      0.00000
    168       4.3308      0.00000
    169       5.0677      0.00000
    170       5.4356      0.00000
    171       5.5030      0.00000
    172       5.7114      0.00000
    173       5.8471      0.00000
    174       5.9904      0.00000
    175       6.0472      0.00000
    176       6.1671      0.00000
    177       6.3454      0.00000
    178       6.3965      0.00000
    179       6.4613      0.00000
    180       6.6042      0.00000
    181       7.0562      0.00000
    182       7.1058      0.00000
    183       7.2683      0.00000
    184       7.3399      0.00000
    185       7.6650      0.00000
    186       7.7634      0.00000
    187       7.8532      0.00000
    188       7.9514      0.00000
    189       8.0359      0.00000
    190       8.0697      0.00000
    191       8.1400      0.00000
    192       8.2214      0.00000
    193       8.3411      0.00000
    194       8.3682      0.00000
    195       8.4285      0.00000
    196       8.4768      0.00000
    197       8.6116      0.00000
    198       8.6644      0.00000
    199       8.8274      0.00000
    200       8.9434      0.00000
    201       9.0526      0.00000
    202       9.1138      0.00000
    203       9.1674      0.00000
    204       9.2728      0.00000
    205       9.3035      0.00000
    206       9.4120      0.00000
    207       9.5087      0.00000
    208       9.5706      0.00000
    209       9.6617      0.00000
    210       9.7461      0.00000
    211       9.8148      0.00000
    212       9.8995      0.00000
    213       9.9859      0.00000
    214      10.0334      0.00000
    215      10.1083      0.00000
    216      10.1514      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.379  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.624   0.022   0.094
  0.037  -0.046  -0.017  -9.408  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.624   0.022   0.094 -14.097  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.906
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.579   0.078   0.000   0.657
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.754   0.000   3.970
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.938 131.260  39.663 249.861

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.75: real time    3.76
    STRESS:  cpu time    7.52: real time    7.52
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.30069 -2965.25631 -3818.80712     0.10026    -0.16251     0.13334
  Hartree  3196.35258  3660.94433  3275.08236     0.00502    -0.08744     0.15348
  E(xc)   -1437.38783 -1434.98856 -1436.86242    -0.00006    -0.00058     0.00127
  Local   -3194.60187 -4499.76862 -3309.73687    -0.07085     0.25443    -0.37185
  n-local  -948.32638  -979.37850  -965.21793    -0.00359    -0.00361     0.01064
  augment   313.69540   319.29740   317.86129    -0.00072     0.00121    -0.00010
  Kinetic  5261.22735  5254.15389  5293.15769    -0.01522     0.01669    -0.01614
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.85230     0.19738     0.67074     0.01485     0.01820    -0.08936
  in kB       1.78700     0.41384     1.40632     0.03114     0.03815    -0.18735
  external pressure =        1.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.884E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.137E-02 -.936E-04 -.307E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.372E-03 0.318E-03 0.185E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.412E-03 -.570E-03 -.213E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.842E-03 -.355E-03 0.145E-02
   0.834E+02 -.987E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.356E-03 -.103E-02 -.324E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.519E-03 -.216E-03 0.173E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.204E-03 -.466E-04 -.212E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.718E-03 0.108E-03 0.122E-02
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.291E-03 0.119E-04 -.219E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.725E-03 -.296E-03 0.251E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.833E-04 0.321E-03 -.232E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.768E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.515E-03 -.683E-03 0.346E-02
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.820E-04 -.258E-03 -.245E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.448E-03 -.224E-03 0.224E-02
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.460E-03 0.156E-03 -.211E-02
   0.640E+02 -.752E+02 0.128E+03   -.470E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.193E+02   0.119E-02 0.323E-02 0.327E-02
   -.820E+02 -.160E+03 -.483E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.459E-03 0.432E-03 -.105E-02
   0.820E+02 0.160E+03 -.485E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.745E-03 -.291E-04 0.601E-03
   -.820E+02 0.160E+03 -.483E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.833E-04 0.826E-05 -.236E-03
   0.820E+02 -.160E+03 -.485E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.495E-03 0.120E-03 0.851E-03
   0.995E+01 -.161E+03 0.415E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.338E+02   -.125E-02 0.479E-03 0.208E-02
   -.995E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   0.934E-04 0.126E-03 -.190E-02
   0.996E+01 0.161E+03 0.415E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.338E+02   0.114E-02 -.532E-03 0.225E-02
   -.996E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   -.222E-04 -.219E-03 -.197E-02
   -.587E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.472E-03 -.954E-04 -.178E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.149E-03 0.221E-03 0.128E-02
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.470E-03 -.443E-03 -.147E-02
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.108E-03 -.609E-03 0.585E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.301E+01 0.343E+01 -.637E+01   0.373E-03 0.139E-03 -.174E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.296E-03 -.158E-03 0.169E-02
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.138E-03 0.252E-03 -.164E-02
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.106E-02 0.703E-03 0.244E-02
   -.271E+02 0.110E+03 -.467E+01   0.274E+02 -.118E+03 0.452E+01   -.289E+00 0.777E+01 0.151E+00   -.451E-03 0.554E-03 0.613E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.454E+01   0.289E+00 -.777E+01 0.151E+00   -.249E-03 0.294E-05 -.597E-03
   -.271E+02 -.110E+03 -.467E+01   0.274E+02 0.118E+03 0.452E+01   -.290E+00 -.777E+01 0.151E+00   0.638E-04 -.706E-03 0.115E-02
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.454E+01   0.289E+00 0.777E+01 0.151E+00   0.154E-03 0.130E-04 -.466E-03
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   0.810E-04 -.535E-04 -.420E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.113E-03 0.664E-05 0.363E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   -.106E-03 -.458E-04 -.466E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.149E-03 -.137E-03 0.185E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.123E-03 0.127E-03 -.391E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.199E-04 -.335E-04 0.356E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.783E-04 0.785E-04 -.395E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.467E+01   0.158E-03 -.540E-04 0.513E-03
   -.709E+01 0.548E+02 -.741E+00   0.740E+01 -.604E+02 0.643E+00   -.312E+00 0.569E+01 0.947E-01   -.557E-04 0.282E-04 0.111E-03
   0.709E+01 -.548E+02 -.746E+00   -.740E+01 0.604E+02 0.648E+00   0.312E+00 -.569E+01 0.945E-01   -.702E-04 -.152E-04 -.127E-03
   -.709E+01 -.548E+02 -.741E+00   0.740E+01 0.604E+02 0.643E+00   -.312E+00 -.569E+01 0.948E-01   -.486E-04 -.314E-03 0.200E-03
   0.709E+01 0.548E+02 -.745E+00   -.740E+01 -.604E+02 0.648E+00   0.312E+00 0.569E+01 0.946E-01   0.564E-04 0.249E-04 -.851E-04
   -.118E+02 -.278E+02 0.234E+02   0.123E+02 0.337E+02 -.260E+02   -.510E+00 -.593E+01 0.257E+01   0.236E-04 0.957E-03 -.963E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.110E-03 0.941E-04 0.701E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.564E-04 0.556E-04 -.334E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.680E-04 -.460E-04 -.108E-04
   0.359E+01 0.243E+02 0.305E+02   -.286E+01 -.290E+02 -.352E+02   -.727E+00 0.464E+01 0.479E+01   -.208E-03 -.360E-03 -.107E-02
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.352E+02   0.728E+00 -.464E+01 0.479E+01   0.153E-03 -.971E-04 0.167E-03
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.181E-04 -.912E-04 -.116E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.720E-04 0.324E-04 0.765E-04
   -.383E+02 0.590E+00 -.188E+02   0.428E+02 -.154E+01 0.231E+02   -.461E+01 0.970E+00 -.452E+01   0.743E-03 0.164E-03 0.122E-02
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.117E-03 -.155E-04 -.248E-03
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.109E-03 -.578E-04 0.129E-03
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.565E-04 -.189E-04 -.304E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.242E-03 0.200E-03 0.472E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.155E-04 0.588E-04 -.417E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.758E-04 -.107E-03 0.343E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.445E-04 -.472E-04 -.276E-03
   0.157E+02 0.323E+02 -.305E+02   -.153E+02 -.375E+02 0.352E+02   -.434E+00 0.528E+01 -.467E+01   -.758E-05 0.775E-04 0.641E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.513E-05 -.144E-04 -.397E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.447E-05 -.115E-03 0.381E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.466E-04 0.236E-04 -.281E-03
   -.516E+02 0.438E+00 0.463E+02   0.567E+02 -.234E-01 -.491E+02   -.506E+01 -.439E+00 0.293E+01   -.169E-02 0.371E-02 0.133E-02
   0.511E+02 -.347E+00 0.463E+02   -.561E+02 -.113E+00 -.493E+02   0.495E+01 0.465E+00 0.294E+01   0.468E-03 -.578E-04 -.259E-03
   -.511E+02 -.347E+00 0.464E+02   0.560E+02 -.113E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   -.173E-03 -.244E-03 0.184E-03
   0.511E+02 0.347E+00 0.463E+02   -.560E+02 0.113E+00 -.493E+02   0.495E+01 -.465E+00 0.294E+01   -.206E-03 -.757E-04 -.582E-03
   0.140E+03 0.201E+02 0.409E+01   -.168E+03 -.251E+02 -.197E+02   0.275E+02 0.497E+01 0.156E+02   -.280E-03 0.116E-02 0.243E-02
   -.140E+03 -.201E+02 0.403E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.486E-04 0.221E-04 -.148E-02
   0.140E+03 -.201E+02 0.405E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.346E-03 -.655E-03 0.121E-02
   -.140E+03 0.201E+02 0.403E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.364E-03 -.142E-05 -.840E-03
   -.310E+02 0.555E+01 -.111E+01   0.303E+02 -.569E+01 0.100E+01   0.644E+00 0.146E+00 0.113E+00   0.785E-03 0.702E-03 -.510E-02
   0.310E+02 -.554E+01 -.112E+01   -.303E+02 0.570E+01 0.100E+01   -.660E+00 -.152E+00 0.112E+00   -.319E-02 0.719E-03 0.408E-02
   -.310E+02 -.555E+01 -.111E+01   0.304E+02 0.569E+01 0.100E+01   0.640E+00 -.146E+00 0.112E+00   -.792E-03 -.105E-02 -.577E-02
   0.310E+02 0.554E+01 -.111E+01   -.304E+02 -.570E+01 0.990E+00   -.638E+00 0.152E+00 0.116E+00   0.161E-02 -.340E-03 0.478E-02
 -----------------------------------------------------------------------------------------------
   0.683E-01 -.495E-01 -.869E+02   -.231E-12 -.457E-12 0.103E-12   -.654E-01 0.437E-01 0.867E+02   -.229E-02 0.483E-02 -.114E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.007756      0.000012      0.000395
      5.85174      4.41008      7.77832         0.008196     -0.000761      0.003083
      7.23227      0.58482      2.05292        -0.008539     -0.000481      0.002548
      1.49040      7.06570      7.77832         0.008357      0.000897      0.002040
      1.17849      1.78907      2.03720        -0.002266      0.005807      0.000938
      7.54419      5.86146      7.76259         0.001915     -0.006344      0.002860
      5.53982      2.03619      2.03720        -0.001991     -0.006642      0.002985
      3.18285      5.61433      7.76259         0.001875      0.005659      0.001512
      3.88750      5.58035      0.47905        -0.001385      0.001357     -0.001975
      4.83517      2.07017      6.20445         0.000262     -0.000931     -0.000927
      8.24884      5.89543      0.47905        -0.001150     -0.001342     -0.001216
      0.47384      1.75509      6.20445         0.008011      0.004753      0.000821
      2.19921      7.04183      0.44383         0.003105     -0.000259     -0.001503
      6.52346      0.60869      6.16923        -0.003112      0.000756     -0.000517
      6.56055      4.43396      0.44383         0.003020      0.000229     -0.000736
      2.16213      3.21657      6.16923        -0.004941      0.006820     -0.007712
      4.95944      4.93485      3.06032         0.001691     -0.004439     -0.005131
      3.76324      2.71567      8.78572        -0.002565      0.004136     -0.007822
      0.59810      6.54093      3.06032         0.001439      0.006595     -0.006079
      8.12457      1.10959      8.78572        -0.001768     -0.004196     -0.006695
      4.40000      4.87738      5.22096        -0.000663     -0.006239      0.003151
      4.32268      2.77314     10.94636        -0.000050      0.006329      0.001580
      0.03866      6.59841      5.22096         0.000057      0.006848      0.004168
      8.68401      1.05212     10.94636         0.000026     -0.006239      0.001310
      2.37244      2.12406      1.73943         0.014954     -0.015911     -0.013730
      6.35023      5.52646      7.46483        -0.014318      0.016138     -0.013798
      6.73378      1.70120      1.73943         0.014927      0.016869     -0.013856
      1.98889      5.94933      7.46483        -0.013952     -0.015431     -0.013563
      2.81168      6.04831      0.95156        -0.006046     -0.007545      0.014254
      5.91099      1.60222      6.67695         0.005862      0.007182      0.012904
      7.17302      5.42748      0.95156        -0.005672      0.007489      0.013879
      1.54966      2.22304      6.67695        -0.005025     -0.017540      0.013926
      4.70718      4.30298      4.13649        -0.000393      0.013988      0.004072
      4.01549      3.34754      9.86189         0.001136     -0.014045      0.006558
      0.34584      7.17281      4.13649        -0.000460     -0.014751      0.003981
      8.37683      0.47772      9.86189         0.000863      0.014251      0.005723
      2.98832      1.39735      1.17067        -0.000882      0.002044      0.001141
      5.73435      6.25318      6.89606         0.001022     -0.002193      0.001038
      7.34966      2.42791      1.17067        -0.001006     -0.002248      0.001167
      1.37301      5.22261      6.89606         0.000469      0.002814      0.001283
      2.37727      5.57205      1.85315         0.000267      0.001056     -0.000478
      6.34540      2.07847      7.57855        -0.000356     -0.001063     -0.000564
      6.73861      5.90374      1.85315         0.000355     -0.001206     -0.000563
      1.98406      1.74679      7.57855         0.000762      0.002223     -0.001492
      4.76269      3.19589      4.11436        -0.000196      0.001181     -0.001340
      3.95998      4.45464      9.83976         0.000204     -0.000945     -0.001250
      0.40136      0.62937      4.11436        -0.000208     -0.000829     -0.001432
      8.32132      7.02115      9.83976         0.000134      0.000942     -0.001272
      0.71609      4.85159      3.46300         0.002678     -0.001082      0.006876
      8.00658      2.79893      9.18840         0.000625     -0.002345      0.001467
      5.07743      6.62420      3.46300        -0.000765     -0.002559      0.001365
      3.64524      1.02633      9.18840         0.000850      0.002263      0.001529
      0.74117      3.15247      3.13074         0.006485      0.006333      0.019844
      7.98150      4.49805      8.85614         0.002652     -0.007336      0.007690
      5.10251      0.67279      3.13074        -0.002885     -0.007556      0.007880
      3.62016      6.97773      8.85614         0.002886      0.007622      0.007896
      1.38574      3.72703      4.61205        -0.086587      0.016840     -0.134358
      7.33694      3.92350     10.32994         0.002639     -0.002664     -0.006868
      5.74708      0.09823      4.60455        -0.002711     -0.002727     -0.007132
      2.97560      7.55229     10.32994         0.002603      0.002656     -0.006736
      7.95018      4.68042      4.99747         0.003011     -0.004973     -0.002044
      0.77249      2.97011     10.72287        -0.003585      0.003828     -0.001460
      3.58884      6.79537      4.99747         0.003589      0.003826     -0.001715
      5.13383      0.85515     10.72287        -0.003605     -0.003808     -0.001564
      8.13240      3.03149      5.17369        -0.001586      0.008592     -0.005232
      0.59027      4.61903     10.89909         0.000722     -0.006674     -0.003796
      3.77106      0.79377      5.17369        -0.000424     -0.007003     -0.004045
      4.95161      6.85675     10.89909         0.000615      0.006699     -0.003828
      0.63090      3.88174      3.88237         0.100938     -0.021140      0.123836
      8.09177      3.76879      9.60776        -0.009170      0.005208     -0.001376
      4.99224      7.59405      3.88237         0.009311      0.005529     -0.001463
      3.73043      0.05648      9.60776        -0.009222     -0.005271     -0.001284
      8.04581      3.79255      4.47702        -0.026969     -0.003343     -0.005327
      0.67686      3.85797     10.20242         0.010463      0.004075      0.003404
      3.68447      0.03271      4.47702        -0.010617      0.004229      0.003798
      5.03820      7.61781     10.20242         0.010624     -0.004088      0.003060
      4.72373      3.82033      1.26521         0.000064      0.000513     -0.000833
      3.99894      3.83020      6.99060         0.003922      0.001022     -0.000799
      0.36239      0.00493      1.26521         0.001004     -0.000426     -0.000445
      8.36028      7.64559      6.99060        -0.001761     -0.001031     -0.002010
 -----------------------------------------------------------------------------------
    total drift:                                0.000631     -0.000911     -0.156318


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62137429 eV

  energy  without entropy=     -482.63872879  energy(sigma->0) =     -482.62715913

 d Force =-0.3369209E-03[-0.881E-03, 0.208E-03]  d Energy =-0.3506187E-03 0.137E-04
 d Force = 0.1604568E+00[ 0.162E+00, 0.159E+00]  d Ewald  = 0.1604686E+00-0.118E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  51/ 66
  Displacement:        1/  2
  Total:             101/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.01: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.89: real time    0.89
     LOOP+:  cpu time   34.96: real time   35.03


----------------------------------------- Iteration  103(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.98: real time    4.99
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.08: real time    5.08

 eigenvalue-minimisations  :  4128
 total energy-change (2. order) :-0.1631968E-03  (-0.4655884E-02)
 number of electron     312.0020671 magnetization 
 augmentation part       51.5878480 magnetization 

 Broyden mixing:
  rms(total) = 0.99942E-02    rms(broyden)= 0.99858E-02
  rms(prec ) = 0.11230E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.92689880
  -Hartree energ DENC   =    -10132.43425592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33593097
  PAW double counting   =     28140.26015637   -28901.39852767
  entropy T*S    EENTRO =         0.01722295
  eigenvalues    EBANDS =     -2544.86436313
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62153676 eV

  energy without entropy =     -482.63875970  energy(sigma->0) =     -482.62727774


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  103(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.50: real time    5.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.59: real time    5.60

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.2188643E-04  (-0.7688378E-04)
 number of electron     312.0020671 magnetization 
 augmentation part       51.5875243 magnetization 

 Broyden mixing:
  rms(total) = 0.55502E-02    rms(broyden)= 0.55487E-02
  rms(prec ) = 0.62085E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5585
  1.5585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.92689880
  -Hartree energ DENC   =    -10132.55669750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34253764
  PAW double counting   =     28141.74195354   -28902.88415643
  entropy T*S    EENTRO =         0.01717172
  eigenvalues    EBANDS =     -2544.74462350
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62151487 eV

  energy without entropy =     -482.63868659  energy(sigma->0) =     -482.62723878


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  103(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.77: real time    5.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.85: real time    5.86

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) : 0.1136438E-04  (-0.1376095E-04)
 number of electron     312.0020671 magnetization 
 augmentation part       51.5873199 magnetization 

 Broyden mixing:
  rms(total) = 0.21905E-02    rms(broyden)= 0.21897E-02
  rms(prec ) = 0.25404E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4689
  1.0053  1.9326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.92689880
  -Hartree energ DENC   =    -10132.64124853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34648861
  PAW double counting   =     28142.84352152   -28903.98918387
  entropy T*S    EENTRO =         0.01714206
  eigenvalues    EBANDS =     -2544.66052297
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62150350 eV

  energy without entropy =     -482.63864556  energy(sigma->0) =     -482.62721752


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  103(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.00: real time    6.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.07: real time    6.09

 eigenvalue-minimisations  :  5016
 total energy-change (2. order) : 0.2415926E-05  (-0.2008976E-05)
 number of electron     312.0020671 magnetization 
 augmentation part       51.5873480 magnetization 

 Broyden mixing:
  rms(total) = 0.11000E-02    rms(broyden)= 0.10998E-02
  rms(prec ) = 0.12467E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4887
  2.4061  1.0301  1.0301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.92689880
  -Hartree energ DENC   =    -10132.65124338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34655294
  PAW double counting   =     28143.22121850   -28904.36512502
  entropy T*S    EENTRO =         0.01714265
  eigenvalues    EBANDS =     -2544.65234646
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62150109 eV

  energy without entropy =     -482.63864374  energy(sigma->0) =     -482.62721531


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  103(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.99: real time    5.99
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.04: real time    6.05

 eigenvalue-minimisations  :  5040
 total energy-change (2. order) :-0.1995268E-06  (-0.6116675E-06)
 number of electron     312.0020671 magnetization 
 augmentation part       51.5873480 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.92689880
  -Hartree energ DENC   =    -10132.66321579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34682164
  PAW double counting   =     28143.48646765   -28904.62955162
  entropy T*S    EENTRO =         0.01713694
  eigenvalues    EBANDS =     -2544.64145977
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62150129 eV

  energy without entropy =     -482.63863823  energy(sigma->0) =     -482.62721360


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8704
   2-  1s   -505.8697
   3-  1s   -505.8691
   4-  1s   -505.8683
   5-  1s   -506.0280
   6-  1s   -506.0273
   7-  1s   -506.0268
   8-  1s   -506.0259
   9-  1s   -506.0318
  10-  1s   -506.0317
  11-  1s   -506.0316
  12-  1s   -506.0285
  13-  1s   -506.1468
  14-  1s   -506.1469
  15-  1s   -506.1465
  16-  1s   -506.1374
  17-  1s   -505.9745
  18-  1s   -505.9731
  19-  1s   -505.9754
  20-  1s   -505.9735
  21-  1s   -505.9164
  22-  1s   -505.9159
  23-  1s   -505.9169
  24-  1s   -505.9160
  25-  1s   -267.2584
  26-  1s   -267.2576
  27-  1s   -267.2574
  28-  1s   -267.2559
  29-  1s   -267.3743
  30-  1s   -267.3739
  31-  1s   -267.3740
  32-  1s   -267.3682
  33-  1s   -267.2754
  34-  1s   -267.2746
  35-  1s   -267.2760
  36-  1s   -267.2748
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3173
  70-  1s   -378.3141
  71-  1s   -378.3145
  72-  1s   -378.3140
  73-  1s   -376.6211
  74-  1s   -376.6136
  75-  1s   -376.6141
  76-  1s   -376.6138
  77-  1s  -9518.5421  2s  -1151.9862  2p   -997.6365  3s   -123.5710  3p    -77.7683
     
  78-  1s  -9518.5423  2s  -1151.9864  2p   -997.6367  3s   -123.5705  3p    -77.7679
     
  79-  1s  -9518.5422  2s  -1151.9863  2p   -997.6365  3s   -123.5710  3p    -77.7684
     
  80-  1s  -9518.5435  2s  -1151.9875  2p   -997.6378  3s   -123.5717  3p    -77.7690
     

 E-fermi :  -0.6830     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0686      2.00000
      2     -22.0246      2.00000
      3     -21.9410      2.00000
      4     -21.9376      2.00000
      5     -21.8683      2.00000
      6     -21.8670      2.00000
      7     -21.8351      2.00000
      8     -21.8231      2.00000
      9     -21.8087      2.00000
     10     -21.7902      2.00000
     11     -21.7843      2.00000
     12     -21.7674      2.00000
     13     -20.0499      2.00000
     14     -20.0380      2.00000
     15     -20.0331      2.00000
     16     -20.0312      2.00000
     17     -19.8449      2.00000
     18     -19.7938      2.00000
     19     -19.6574      2.00000
     20     -19.6522      2.00000
     21     -19.5989      2.00000
     22     -19.5808      2.00000
     23     -19.5561      2.00000
     24     -19.5425      2.00000
     25     -19.5184      2.00000
     26     -19.4684      2.00000
     27     -19.4674      2.00000
     28     -19.4650      2.00000
     29     -14.4846      2.00000
     30     -14.4687      2.00000
     31     -14.4643      2.00000
     32     -14.4611      2.00000
     33      -9.9373      2.00000
     34      -9.8827      2.00000
     35      -9.8636      2.00000
     36      -9.8057      2.00000
     37      -9.7417      2.00000
     38      -9.6712      2.00000
     39      -9.5964      2.00000
     40      -9.5907      2.00000
     41      -9.2701      2.00000
     42      -9.1523      2.00000
     43      -9.1298      2.00000
     44      -9.0389      2.00000
     45      -8.6016      2.00000
     46      -8.5973      2.00000
     47      -8.5929      2.00000
     48      -8.5723      2.00000
     49      -8.5234      2.00000
     50      -8.5224      2.00000
     51      -8.2697      2.00000
     52      -8.2496      2.00000
     53      -8.2356      2.00000
     54      -8.2266      2.00000
     55      -7.8155      2.00000
     56      -7.6452      2.00000
     57      -7.6272      2.00000
     58      -7.6082      2.00000
     59      -7.5386      2.00000
     60      -7.4432      2.00000
     61      -7.4294      2.00000
     62      -7.4197      2.00000
     63      -7.3521      2.00000
     64      -7.3360      2.00000
     65      -7.1538      2.00000
     66      -7.1376      2.00000
     67      -7.1300      2.00000
     68      -7.0488      2.00000
     69      -6.8057      2.00000
     70      -6.7694      2.00000
     71      -6.7390      2.00000
     72      -6.7286      2.00000
     73      -6.6525      2.00000
     74      -6.5493      2.00000
     75      -6.4861      2.00000
     76      -6.3977      2.00000
     77      -6.2655      2.00000
     78      -6.2067      2.00000
     79      -6.1100      2.00000
     80      -6.0825      2.00000
     81      -6.0533      2.00000
     82      -5.9077      2.00000
     83      -5.7574      2.00000
     84      -5.7161      2.00000
     85      -5.6812      2.00000
     86      -5.5979      2.00000
     87      -5.5748      2.00000
     88      -5.5544      2.00000
     89      -5.4948      2.00000
     90      -5.4481      2.00000
     91      -5.4176      2.00000
     92      -5.4024      2.00000
     93      -5.3019      2.00000
     94      -5.2345      2.00000
     95      -5.1432      2.00000
     96      -5.0663      2.00000
     97      -4.9862      2.00000
     98      -4.9590      2.00000
     99      -4.8245      2.00000
    100      -4.7693      2.00000
    101      -4.7544      2.00000
    102      -4.6326      2.00000
    103      -4.5848      2.00000
    104      -4.5688      2.00000
    105      -4.5177      2.00000
    106      -4.4815      2.00000
    107      -4.4388      2.00000
    108      -4.4187      2.00000
    109      -4.2600      2.00000
    110      -4.2426      2.00000
    111      -4.2032      2.00000
    112      -4.1353      2.00000
    113      -4.0992      2.00000
    114      -3.8956      2.00000
    115      -3.7716      2.00000
    116      -3.7666      2.00000
    117      -3.7458      2.00000
    118      -3.3493      2.00000
    119      -2.9815      2.00000
    120      -2.8438      2.00000
    121      -2.8101      2.00000
    122      -2.7212      2.00000
    123      -2.6719      2.00000
    124      -2.6619      2.00000
    125      -2.5894      2.00000
    126      -2.5046      2.00000
    127      -2.4756      2.00000
    128      -2.4428      2.00000
    129      -2.3608      2.00000
    130      -2.3131      2.00000
    131      -2.2919      2.00000
    132      -2.2894      2.00000
    133      -2.2026      2.00000
    134      -2.1680      2.00000
    135      -2.1073      2.00000
    136      -2.0870      2.00000
    137      -2.0757      2.00000
    138      -2.0559      2.00000
    139      -1.8704      2.00000
    140      -1.8642      2.00000
    141      -1.8263      2.00000
    142      -1.6527      2.00000
    143      -1.6404      2.00000
    144      -1.6303      2.00000
    145      -1.3529      2.00000
    146      -1.3066      2.00000
    147      -1.3053      2.00000
    148      -1.2436      2.00000
    149      -1.2418      2.00000
    150      -1.2157      2.00000
    151      -1.1654      2.00000
    152      -1.0586      2.00000
    153      -1.0289      2.00001
    154      -0.8154      2.06825
    155      -0.7465      1.87058
    156      -0.6971      1.23581
    157       3.5935      0.00000
    158       3.6321      0.00000
    159       3.6916      0.00000
    160       3.7632      0.00000
    161       3.7825      0.00000
    162       3.8890      0.00000
    163       4.0252      0.00000
    164       4.0741      0.00000
    165       4.1127      0.00000
    166       4.1257      0.00000
    167       4.2117      0.00000
    168       4.3917      0.00000
    169       4.6197      0.00000
    170       5.1045      0.00000
    171       5.7008      0.00000
    172       5.8616      0.00000
    173       6.0739      0.00000
    174       6.1393      0.00000
    175       6.3192      0.00000
    176       6.3988      0.00000
    177       6.5794      0.00000
    178       6.5968      0.00000
    179       6.7156      0.00000
    180       6.7671      0.00000
    181       6.8676      0.00000
    182       7.1119      0.00000
    183       7.1318      0.00000
    184       7.4116      0.00000
    185       7.4694      0.00000
    186       7.6087      0.00000
    187       7.7297      0.00000
    188       7.7432      0.00000
    189       7.8674      0.00000
    190       7.9216      0.00000
    191       8.0115      0.00000
    192       8.2313      0.00000
    193       8.2323      0.00000
    194       8.2656      0.00000
    195       8.3169      0.00000
    196       8.4393      0.00000
    197       8.5592      0.00000
    198       8.7076      0.00000
    199       8.7358      0.00000
    200       8.7632      0.00000
    201       8.9250      0.00000
    202       9.0871      0.00000
    203       9.2635      0.00000
    204       9.2757      0.00000
    205       9.2800      0.00000
    206       9.3801      0.00000
    207       9.4434      0.00000
    208       9.5957      0.00000
    209       9.7444      0.00000
    210       9.7470      0.00000
    211       9.7608      0.00000
    212       9.9084      0.00000
    213       9.9972      0.00000
    214      10.1726      0.00000
    215      10.1799      0.00000
    216      10.1919      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0423      2.00000
      2     -22.0035      2.00000
      3     -21.9817      2.00000
      4     -21.9588      2.00000
      5     -21.8561      2.00000
      6     -21.8532      2.00000
      7     -21.8355      2.00000
      8     -21.8297      2.00000
      9     -21.8071      2.00000
     10     -21.7997      2.00000
     11     -21.7817      2.00000
     12     -21.7717      2.00000
     13     -20.0489      2.00000
     14     -20.0367      2.00000
     15     -20.0337      2.00000
     16     -20.0322      2.00000
     17     -19.8029      2.00000
     18     -19.7589      2.00000
     19     -19.7118      2.00000
     20     -19.6893      2.00000
     21     -19.5779      2.00000
     22     -19.5604      2.00000
     23     -19.5498      2.00000
     24     -19.5418      2.00000
     25     -19.5153      2.00000
     26     -19.4889      2.00000
     27     -19.4733      2.00000
     28     -19.4719      2.00000
     29     -14.4839      2.00000
     30     -14.4667      2.00000
     31     -14.4647      2.00000
     32     -14.4628      2.00000
     33      -9.9211      2.00000
     34      -9.8910      2.00000
     35      -9.8384      2.00000
     36      -9.8100      2.00000
     37      -9.7191      2.00000
     38      -9.6566      2.00000
     39      -9.6421      2.00000
     40      -9.6175      2.00000
     41      -9.2391      2.00000
     42      -9.1816      2.00000
     43      -9.0569      2.00000
     44      -9.0245      2.00000
     45      -8.6139      2.00000
     46      -8.6045      2.00000
     47      -8.5897      2.00000
     48      -8.5793      2.00000
     49      -8.4780      2.00000
     50      -8.4191      2.00000
     51      -8.3050      2.00000
     52      -8.2626      2.00000
     53      -8.2454      2.00000
     54      -8.1950      2.00000
     55      -8.1128      2.00000
     56      -7.9642      2.00000
     57      -7.5917      2.00000
     58      -7.5274      2.00000
     59      -7.4520      2.00000
     60      -7.4185      2.00000
     61      -7.4177      2.00000
     62      -7.3911      2.00000
     63      -7.3870      2.00000
     64      -7.3547      2.00000
     65      -7.1443      2.00000
     66      -7.1302      2.00000
     67      -7.0805      2.00000
     68      -7.0581      2.00000
     69      -6.7837      2.00000
     70      -6.7297      2.00000
     71      -6.6838      2.00000
     72      -6.6352      2.00000
     73      -6.5887      2.00000
     74      -6.5628      2.00000
     75      -6.4223      2.00000
     76      -6.3952      2.00000
     77      -6.3061      2.00000
     78      -6.2463      2.00000
     79      -6.2123      2.00000
     80      -6.1382      2.00000
     81      -5.9823      2.00000
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     83      -5.8424      2.00000
     84      -5.7264      2.00000
     85      -5.6903      2.00000
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     88      -5.5563      2.00000
     89      -5.5078      2.00000
     90      -5.4911      2.00000
     91      -5.4290      2.00000
     92      -5.4172      2.00000
     93      -5.1950      2.00000
     94      -5.1618      2.00000
     95      -5.1485      2.00000
     96      -5.0749      2.00000
     97      -4.8646      2.00000
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    111      -4.1590      2.00000
    112      -4.1434      2.00000
    113      -4.1035      2.00000
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    115      -4.0231      2.00000
    116      -3.9778      2.00000
    117      -3.6298      2.00000
    118      -3.2881      2.00000
    119      -3.2709      2.00000
    120      -3.1068      2.00000
    121      -2.6448      2.00000
    122      -2.6416      2.00000
    123      -2.5917      2.00000
    124      -2.5392      2.00000
    125      -2.4770      2.00000
    126      -2.4311      2.00000
    127      -2.3991      2.00000
    128      -2.3944      2.00000
    129      -2.3092      2.00000
    130      -2.2701      2.00000
    131      -2.2414      2.00000
    132      -2.2003      2.00000
    133      -2.1935      2.00000
    134      -2.1634      2.00000
    135      -2.1442      2.00000
    136      -2.1191      2.00000
    137      -2.0769      2.00000
    138      -2.0130      2.00000
    139      -1.9751      2.00000
    140      -1.8598      2.00000
    141      -1.8550      2.00000
    142      -1.7252      2.00000
    143      -1.6655      2.00000
    144      -1.6590      2.00000
    145      -1.3648      2.00000
    146      -1.2946      2.00000
    147      -1.2863      2.00000
    148      -1.2705      2.00000
    149      -1.1889      2.00000
    150      -1.1812      2.00000
    151      -1.0930      2.00000
    152      -1.0398      2.00001
    153      -0.9933      2.00010
    154      -0.9054      2.00725
    155      -0.8504      2.03935
    156      -0.8221      2.06418
    157       3.6029      0.00000
    158       3.6735      0.00000
    159       3.7495      0.00000
    160       3.8155      0.00000
    161       3.8482      0.00000
    162       3.8718      0.00000
    163       3.9516      0.00000
    164       3.9869      0.00000
    165       4.0917      0.00000
    166       4.1528      0.00000
    167       4.2194      0.00000
    168       4.3334      0.00000
    169       4.8235      0.00000
    170       5.2866      0.00000
    171       5.2948      0.00000
    172       5.6495      0.00000
    173       6.0300      0.00000
    174       6.0918      0.00000
    175       6.2620      0.00000
    176       6.3028      0.00000
    177       6.5864      0.00000
    178       6.6040      0.00000
    179       6.7458      0.00000
    180       6.8543      0.00000
    181       6.9326      0.00000
    182       7.0515      0.00000
    183       7.1389      0.00000
    184       7.2960      0.00000
    185       7.4425      0.00000
    186       7.5844      0.00000
    187       7.6262      0.00000
    188       7.8728      0.00000
    189       7.9649      0.00000
    190       7.9953      0.00000
    191       8.1631      0.00000
    192       8.1978      0.00000
    193       8.3444      0.00000
    194       8.4212      0.00000
    195       8.4648      0.00000
    196       8.5283      0.00000
    197       8.6286      0.00000
    198       8.7029      0.00000
    199       8.7914      0.00000
    200       8.9042      0.00000
    201       9.0035      0.00000
    202       9.1240      0.00000
    203       9.1619      0.00000
    204       9.2241      0.00000
    205       9.2483      0.00000
    206       9.2973      0.00000
    207       9.3240      0.00000
    208       9.5390      0.00000
    209       9.6528      0.00000
    210       9.7186      0.00000
    211       9.9636      0.00000
    212      10.0221      0.00000
    213      10.0690      0.00000
    214      10.1010      0.00000
    215      10.1440      0.00000
    216      10.1587      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0378      2.00000
      2     -22.0103      2.00000
      3     -21.9320      2.00000
      4     -21.9286      2.00000
      5     -21.9005      2.00000
      6     -21.8933      2.00000
      7     -21.8297      2.00000
      8     -21.8238      2.00000
      9     -21.8069      2.00000
     10     -21.7993      2.00000
     11     -21.7890      2.00000
     12     -21.7740      2.00000
     13     -20.0473      2.00000
     14     -20.0352      2.00000
     15     -20.0322      2.00000
     16     -20.0317      2.00000
     17     -19.8120      2.00000
     18     -19.7767      2.00000
     19     -19.6548      2.00000
     20     -19.6448      2.00000
     21     -19.6366      2.00000
     22     -19.6323      2.00000
     23     -19.5343      2.00000
     24     -19.5310      2.00000
     25     -19.4987      2.00000
     26     -19.4782      2.00000
     27     -19.4732      2.00000
     28     -19.4711      2.00000
     29     -14.4839      2.00000
     30     -14.4666      2.00000
     31     -14.4646      2.00000
     32     -14.4627      2.00000
     33      -9.8452      2.00000
     34      -9.7944      2.00000
     35      -9.7735      2.00000
     36      -9.7045      2.00000
     37      -9.6743      2.00000
     38      -9.6388      2.00000
     39      -9.5739      2.00000
     40      -9.5259      2.00000
     41      -9.4225      2.00000
     42      -9.2922      2.00000
     43      -9.2449      2.00000
     44      -9.2042      2.00000
     45      -8.7086      2.00000
     46      -8.6980      2.00000
     47      -8.5797      2.00000
     48      -8.5758      2.00000
     49      -8.4451      2.00000
     50      -8.4301      2.00000
     51      -8.2741      2.00000
     52      -8.2590      2.00000
     53      -8.2139      2.00000
     54      -8.1872      2.00000
     55      -8.0565      2.00000
     56      -7.9383      2.00000
     57      -7.5532      2.00000
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     59      -7.4887      2.00000
     60      -7.4622      2.00000
     61      -7.4229      2.00000
     62      -7.3790      2.00000
     63      -7.3586      2.00000
     64      -7.3423      2.00000
     65      -7.1026      2.00000
     66      -7.1005      2.00000
     67      -7.0742      2.00000
     68      -7.0378      2.00000
     69      -6.7312      2.00000
     70      -6.6745      2.00000
     71      -6.6699      2.00000
     72      -6.6217      2.00000
     73      -6.5944      2.00000
     74      -6.5834      2.00000
     75      -6.4891      2.00000
     76      -6.4870      2.00000
     77      -6.3049      2.00000
     78      -6.3001      2.00000
     79      -6.2246      2.00000
     80      -6.2183      2.00000
     81      -6.0016      2.00000
     82      -5.9202      2.00000
     83      -5.7781      2.00000
     84      -5.7513      2.00000
     85      -5.6538      2.00000
     86      -5.5915      2.00000
     87      -5.5791      2.00000
     88      -5.5463      2.00000
     89      -5.5104      2.00000
     90      -5.4611      2.00000
     91      -5.4116      2.00000
     92      -5.3729      2.00000
     93      -5.2130      2.00000
     94      -5.1973      2.00000
     95      -5.0999      2.00000
     96      -5.0976      2.00000
     97      -4.8516      2.00000
     98      -4.8302      2.00000
     99      -4.7707      2.00000
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    150      -1.1466      2.00000
    151      -1.0655      2.00000
    152      -1.0288      2.00001
    153      -1.0070      2.00005
    154      -0.8853      2.01480
    155      -0.8644      2.02781
    156      -0.8230      2.06355
    157       3.5493      0.00000
    158       3.5739      0.00000
    159       3.7216      0.00000
    160       3.7604      0.00000
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    183       7.1233      0.00000
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    188       7.9210      0.00000
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    190       8.0570      0.00000
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    192       8.1274      0.00000
    193       8.2225      0.00000
    194       8.2401      0.00000
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    196       8.5065      0.00000
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    205       9.2539      0.00000
    206       9.4718      0.00000
    207       9.5548      0.00000
    208       9.6829      0.00000
    209       9.7536      0.00000
    210       9.8041      0.00000
    211       9.8842      0.00000
    212       9.9216      0.00000
    213       9.9919      0.00000
    214      10.0898      0.00000
    215      10.1243      0.00000
    216      10.2179      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0161      2.00000
      2     -21.9921      2.00000
      3     -21.9651      2.00000
      4     -21.9503      2.00000
      5     -21.8780      2.00000
      6     -21.8762      2.00000
      7     -21.8421      2.00000
      8     -21.8356      2.00000
      9     -21.8122      2.00000
     10     -21.8015      2.00000
     11     -21.7854      2.00000
     12     -21.7758      2.00000
     13     -20.0470      2.00000
     14     -20.0344      2.00000
     15     -20.0327      2.00000
     16     -20.0316      2.00000
     17     -19.7774      2.00000
     18     -19.7476      2.00000
     19     -19.6992      2.00000
     20     -19.6806      2.00000
     21     -19.6025      2.00000
     22     -19.6013      2.00000
     23     -19.5468      2.00000
     24     -19.5450      2.00000
     25     -19.5059      2.00000
     26     -19.5012      2.00000
     27     -19.4690      2.00000
     28     -19.4638      2.00000
     29     -14.4836      2.00000
     30     -14.4656      2.00000
     31     -14.4646      2.00000
     32     -14.4635      2.00000
     33      -9.8355      2.00000
     34      -9.8052      2.00000
     35      -9.7553      2.00000
     36      -9.7139      2.00000
     37      -9.6373      2.00000
     38      -9.6276      2.00000
     39      -9.5856      2.00000
     40      -9.5588      2.00000
     41      -9.3850      2.00000
     42      -9.2987      2.00000
     43      -9.2662      2.00000
     44      -9.2206      2.00000
     45      -8.7177      2.00000
     46      -8.7087      2.00000
     47      -8.5848      2.00000
     48      -8.5786      2.00000
     49      -8.4129      2.00000
     50      -8.3603      2.00000
     51      -8.3055      2.00000
     52      -8.2831      2.00000
     53      -8.2148      2.00000
     54      -8.1347      2.00000
     55      -8.1166      2.00000
     56      -7.9887      2.00000
     57      -7.5383      2.00000
     58      -7.5190      2.00000
     59      -7.4929      2.00000
     60      -7.4692      2.00000
     61      -7.3985      2.00000
     62      -7.3755      2.00000
     63      -7.3631      2.00000
     64      -7.3450      2.00000
     65      -7.0978      2.00000
     66      -7.0933      2.00000
     67      -7.0758      2.00000
     68      -7.0479      2.00000
     69      -6.7523      2.00000
     70      -6.6883      2.00000
     71      -6.6772      2.00000
     72      -6.6440      2.00000
     73      -6.5733      2.00000
     74      -6.5544      2.00000
     75      -6.4759      2.00000
     76      -6.4296      2.00000
     77      -6.3228      2.00000
     78      -6.3092      2.00000
     79      -6.2446      2.00000
     80      -6.2016      2.00000
     81      -5.9882      2.00000
     82      -5.9260      2.00000
     83      -5.8111      2.00000
     84      -5.7785      2.00000
     85      -5.6406      2.00000
     86      -5.6082      2.00000
     87      -5.5730      2.00000
     88      -5.5390      2.00000
     89      -5.5028      2.00000
     90      -5.4852      2.00000
     91      -5.4171      2.00000
     92      -5.3655      2.00000
     93      -5.2240      2.00000
     94      -5.1655      2.00000
     95      -5.1192      2.00000
     96      -5.1048      2.00000
     97      -4.8877      2.00000
     98      -4.8295      2.00000
     99      -4.7758      2.00000
    100      -4.7377      2.00000
    101      -4.6962      2.00000
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    103      -4.6246      2.00000
    104      -4.6124      2.00000
    105      -4.5830      2.00000
    106      -4.5133      2.00000
    107      -4.4622      2.00000
    108      -4.4257      2.00000
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    116      -3.8814      2.00000
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    138      -1.9907      2.00000
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    140      -1.9284      2.00000
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    155      -0.8305      2.05745
    156      -0.7745      2.02781
    157       3.5961      0.00000
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    159       3.7029      0.00000
    160       3.7620      0.00000
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    165       4.1307      0.00000
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    184       7.3402      0.00000
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    186       7.7635      0.00000
    187       7.8535      0.00000
    188       7.9510      0.00000
    189       8.0365      0.00000
    190       8.0694      0.00000
    191       8.1407      0.00000
    192       8.2208      0.00000
    193       8.3414      0.00000
    194       8.3701      0.00000
    195       8.4296      0.00000
    196       8.4784      0.00000
    197       8.6133      0.00000
    198       8.6650      0.00000
    199       8.8280      0.00000
    200       8.9434      0.00000
    201       9.0525      0.00000
    202       9.1150      0.00000
    203       9.1686      0.00000
    204       9.2760      0.00000
    205       9.3044      0.00000
    206       9.4122      0.00000
    207       9.5115      0.00000
    208       9.5739      0.00000
    209       9.6616      0.00000
    210       9.7458      0.00000
    211       9.8152      0.00000
    212       9.8993      0.00000
    213       9.9866      0.00000
    214      10.0330      0.00000
    215      10.1088      0.00000
    216      10.1514      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0423      2.00000
      2     -22.0035      2.00000
      3     -21.9817      2.00000
      4     -21.9588      2.00000
      5     -21.8556      2.00000
      6     -21.8537      2.00000
      7     -21.8359      2.00000
      8     -21.8292      2.00000
      9     -21.8071      2.00000
     10     -21.7999      2.00000
     11     -21.7816      2.00000
     12     -21.7717      2.00000
     13     -20.0487      2.00000
     14     -20.0370      2.00000
     15     -20.0337      2.00000
     16     -20.0321      2.00000
     17     -19.8028      2.00000
     18     -19.7589      2.00000
     19     -19.7118      2.00000
     20     -19.6893      2.00000
     21     -19.5779      2.00000
     22     -19.5605      2.00000
     23     -19.5497      2.00000
     24     -19.5418      2.00000
     25     -19.5153      2.00000
     26     -19.4889      2.00000
     27     -19.4733      2.00000
     28     -19.4719      2.00000
     29     -14.4839      2.00000
     30     -14.4667      2.00000
     31     -14.4647      2.00000
     32     -14.4628      2.00000
     33      -9.9211      2.00000
     34      -9.8911      2.00000
     35      -9.8383      2.00000
     36      -9.8100      2.00000
     37      -9.7191      2.00000
     38      -9.6566      2.00000
     39      -9.6423      2.00000
     40      -9.6173      2.00000
     41      -9.2393      2.00000
     42      -9.1813      2.00000
     43      -9.0572      2.00000
     44      -9.0243      2.00000
     45      -8.6140      2.00000
     46      -8.6044      2.00000
     47      -8.5896      2.00000
     48      -8.5796      2.00000
     49      -8.4792      2.00000
     50      -8.4171      2.00000
     51      -8.3038      2.00000
     52      -8.2662      2.00000
     53      -8.2473      2.00000
     54      -8.1923      2.00000
     55      -8.1114      2.00000
     56      -7.9650      2.00000
     57      -7.5918      2.00000
     58      -7.5273      2.00000
     59      -7.4513      2.00000
     60      -7.4189      2.00000
     61      -7.4181      2.00000
     62      -7.3912      2.00000
     63      -7.3869      2.00000
     64      -7.3545      2.00000
     65      -7.1435      2.00000
     66      -7.1309      2.00000
     67      -7.0810      2.00000
     68      -7.0577      2.00000
     69      -6.7837      2.00000
     70      -6.7301      2.00000
     71      -6.6833      2.00000
     72      -6.6357      2.00000
     73      -6.5882      2.00000
     74      -6.5628      2.00000
     75      -6.4222      2.00000
     76      -6.3953      2.00000
     77      -6.3055      2.00000
     78      -6.2467      2.00000
     79      -6.2124      2.00000
     80      -6.1384      2.00000
     81      -5.9826      2.00000
     82      -5.8482      2.00000
     83      -5.8419      2.00000
     84      -5.7269      2.00000
     85      -5.6907      2.00000
     86      -5.6154      2.00000
     87      -5.5822      2.00000
     88      -5.5563      2.00000
     89      -5.5079      2.00000
     90      -5.4912      2.00000
     91      -5.4288      2.00000
     92      -5.4175      2.00000
     93      -5.1952      2.00000
     94      -5.1615      2.00000
     95      -5.1484      2.00000
     96      -5.0751      2.00000
     97      -4.8643      2.00000
     98      -4.8108      2.00000
     99      -4.7854      2.00000
    100      -4.6895      2.00000
    101      -4.6789      2.00000
    102      -4.6259      2.00000
    103      -4.6238      2.00000
    104      -4.5679      2.00000
    105      -4.5646      2.00000
    106      -4.5111      2.00000
    107      -4.4944      2.00000
    108      -4.4370      2.00000
    109      -4.2500      2.00000
    110      -4.2284      2.00000
    111      -4.1591      2.00000
    112      -4.1433      2.00000
    113      -4.1034      2.00000
    114      -4.0441      2.00000
    115      -4.0233      2.00000
    116      -3.9780      2.00000
    117      -3.6298      2.00000
    118      -3.2883      2.00000
    119      -3.2710      2.00000
    120      -3.1063      2.00000
    121      -2.6438      2.00000
    122      -2.6421      2.00000
    123      -2.5921      2.00000
    124      -2.5391      2.00000
    125      -2.4777      2.00000
    126      -2.4314      2.00000
    127      -2.3981      2.00000
    128      -2.3952      2.00000
    129      -2.3096      2.00000
    130      -2.2693      2.00000
    131      -2.2412      2.00000
    132      -2.2005      2.00000
    133      -2.1928      2.00000
    134      -2.1639      2.00000
    135      -2.1442      2.00000
    136      -2.1191      2.00000
    137      -2.0768      2.00000
    138      -2.0130      2.00000
    139      -1.9752      2.00000
    140      -1.8596      2.00000
    141      -1.8552      2.00000
    142      -1.7255      2.00000
    143      -1.6656      2.00000
    144      -1.6588      2.00000
    145      -1.3645      2.00000
    146      -1.2948      2.00000
    147      -1.2865      2.00000
    148      -1.2712      2.00000
    149      -1.1879      2.00000
    150      -1.1808      2.00000
    151      -1.0932      2.00000
    152      -1.0398      2.00001
    153      -0.9937      2.00010
    154      -0.9056      2.00721
    155      -0.8502      2.03952
    156      -0.8221      2.06420
    157       3.6030      0.00000
    158       3.6735      0.00000
    159       3.7492      0.00000
    160       3.8160      0.00000
    161       3.8479      0.00000
    162       3.8718      0.00000
    163       3.9516      0.00000
    164       3.9870      0.00000
    165       4.0917      0.00000
    166       4.1527      0.00000
    167       4.2194      0.00000
    168       4.3334      0.00000
    169       4.8235      0.00000
    170       5.2866      0.00000
    171       5.2949      0.00000
    172       5.6492      0.00000
    173       6.0291      0.00000
    174       6.0930      0.00000
    175       6.2627      0.00000
    176       6.3022      0.00000
    177       6.5862      0.00000
    178       6.6035      0.00000
    179       6.7461      0.00000
    180       6.8542      0.00000
    181       6.9322      0.00000
    182       7.0515      0.00000
    183       7.1399      0.00000
    184       7.2957      0.00000
    185       7.4428      0.00000
    186       7.5843      0.00000
    187       7.6255      0.00000
    188       7.8732      0.00000
    189       7.9652      0.00000
    190       7.9946      0.00000
    191       8.1638      0.00000
    192       8.1975      0.00000
    193       8.3452      0.00000
    194       8.4210      0.00000
    195       8.4664      0.00000
    196       8.5273      0.00000
    197       8.6297      0.00000
    198       8.7013      0.00000
    199       8.7933      0.00000
    200       8.9020      0.00000
    201       9.0011      0.00000
    202       9.1245      0.00000
    203       9.1625      0.00000
    204       9.2237      0.00000
    205       9.2471      0.00000
    206       9.2982      0.00000
    207       9.3234      0.00000
    208       9.5408      0.00000
    209       9.6536      0.00000
    210       9.7203      0.00000
    211       9.9655      0.00000
    212      10.0206      0.00000
    213      10.0674      0.00000
    214      10.0988      0.00000
    215      10.1436      0.00000
    216      10.1591      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0157      2.00000
      2     -21.9927      2.00000
      3     -21.9643      2.00000
      4     -21.9510      2.00000
      5     -21.8783      2.00000
      6     -21.8751      2.00000
      7     -21.8430      2.00000
      8     -21.8353      2.00000
      9     -21.8123      2.00000
     10     -21.8013      2.00000
     11     -21.7853      2.00000
     12     -21.7760      2.00000
     13     -20.0471      2.00000
     14     -20.0346      2.00000
     15     -20.0324      2.00000
     16     -20.0317      2.00000
     17     -19.7769      2.00000
     18     -19.7483      2.00000
     19     -19.6983      2.00000
     20     -19.6816      2.00000
     21     -19.6024      2.00000
     22     -19.6005      2.00000
     23     -19.5475      2.00000
     24     -19.5450      2.00000
     25     -19.5064      2.00000
     26     -19.5006      2.00000
     27     -19.4685      2.00000
     28     -19.4642      2.00000
     29     -14.4836      2.00000
     30     -14.4656      2.00000
     31     -14.4647      2.00000
     32     -14.4635      2.00000
     33      -9.8353      2.00000
     34      -9.8054      2.00000
     35      -9.7554      2.00000
     36      -9.7137      2.00000
     37      -9.6383      2.00000
     38      -9.6271      2.00000
     39      -9.5856      2.00000
     40      -9.5585      2.00000
     41      -9.3852      2.00000
     42      -9.2990      2.00000
     43      -9.2659      2.00000
     44      -9.2204      2.00000
     45      -8.7201      2.00000
     46      -8.7063      2.00000
     47      -8.5870      2.00000
     48      -8.5763      2.00000
     49      -8.4124      2.00000
     50      -8.3617      2.00000
     51      -8.3044      2.00000
     52      -8.2831      2.00000
     53      -8.2132      2.00000
     54      -8.1356      2.00000
     55      -8.1194      2.00000
     56      -7.9870      2.00000
     57      -7.5385      2.00000
     58      -7.5186      2.00000
     59      -7.4927      2.00000
     60      -7.4699      2.00000
     61      -7.3989      2.00000
     62      -7.3753      2.00000
     63      -7.3628      2.00000
     64      -7.3447      2.00000
     65      -7.0976      2.00000
     66      -7.0907      2.00000
     67      -7.0790      2.00000
     68      -7.0476      2.00000
     69      -6.7519      2.00000
     70      -6.6886      2.00000
     71      -6.6761      2.00000
     72      -6.6444      2.00000
     73      -6.5740      2.00000
     74      -6.5544      2.00000
     75      -6.4766      2.00000
     76      -6.4296      2.00000
     77      -6.3220      2.00000
     78      -6.3088      2.00000
     79      -6.2448      2.00000
     80      -6.2016      2.00000
     81      -5.9881      2.00000
     82      -5.9262      2.00000
     83      -5.8108      2.00000
     84      -5.7785      2.00000
     85      -5.6412      2.00000
     86      -5.6083      2.00000
     87      -5.5729      2.00000
     88      -5.5384      2.00000
     89      -5.5035      2.00000
     90      -5.4847      2.00000
     91      -5.4172      2.00000
     92      -5.3654      2.00000
     93      -5.2241      2.00000
     94      -5.1640      2.00000
     95      -5.1193      2.00000
     96      -5.1056      2.00000
     97      -4.8881      2.00000
     98      -4.8294      2.00000
     99      -4.7754      2.00000
    100      -4.7381      2.00000
    101      -4.6962      2.00000
    102      -4.6687      2.00000
    103      -4.6248      2.00000
    104      -4.6124      2.00000
    105      -4.5830      2.00000
    106      -4.5133      2.00000
    107      -4.4623      2.00000
    108      -4.4257      2.00000
    109      -4.2653      2.00000
    110      -4.2478      2.00000
    111      -4.2400      2.00000
    112      -4.2160      2.00000
    113      -4.1152      2.00000
    114      -4.0405      2.00000
    115      -4.0108      2.00000
    116      -3.8813      2.00000
    117      -3.3339      2.00000
    118      -3.1306      2.00000
    119      -2.9348      2.00000
    120      -2.8798      2.00000
    121      -2.8034      2.00000
    122      -2.7633      2.00000
    123      -2.6210      2.00000
    124      -2.5353      2.00000
    125      -2.4777      2.00000
    126      -2.4227      2.00000
    127      -2.3654      2.00000
    128      -2.3335      2.00000
    129      -2.2970      2.00000
    130      -2.2734      2.00000
    131      -2.2430      2.00000
    132      -2.2124      2.00000
    133      -2.1744      2.00000
    134      -2.1126      2.00000
    135      -2.0779      2.00000
    136      -2.0486      2.00000
    137      -2.0131      2.00000
    138      -1.9908      2.00000
    139      -1.9605      2.00000
    140      -1.9276      2.00000
    141      -1.8610      2.00000
    142      -1.7999      2.00000
    143      -1.7547      2.00000
    144      -1.7383      2.00000
    145      -1.4837      2.00000
    146      -1.4481      2.00000
    147      -1.3481      2.00000
    148      -1.2880      2.00000
    149      -1.2333      2.00000
    150      -1.1703      2.00000
    151      -1.1342      2.00000
    152      -1.1068      2.00000
    153      -0.9556      2.00079
    154      -0.8935      2.01123
    155      -0.8304      2.05757
    156      -0.7745      2.02799
    157       3.5962      0.00000
    158       3.6416      0.00000
    159       3.7017      0.00000
    160       3.7623      0.00000
    161       3.8263      0.00000
    162       3.8763      0.00000
    163       3.9051      0.00000
    164       3.9478      0.00000
    165       4.1308      0.00000
    166       4.2151      0.00000
    167       4.2620      0.00000
    168       4.3310      0.00000
    169       5.0682      0.00000
    170       5.4352      0.00000
    171       5.5034      0.00000
    172       5.7122      0.00000
    173       5.8478      0.00000
    174       5.9910      0.00000
    175       6.0469      0.00000
    176       6.1656      0.00000
    177       6.3454      0.00000
    178       6.3967      0.00000
    179       6.4604      0.00000
    180       6.6036      0.00000
    181       7.0568      0.00000
    182       7.1061      0.00000
    183       7.2676      0.00000
    184       7.3395      0.00000
    185       7.6650      0.00000
    186       7.7626      0.00000
    187       7.8532      0.00000
    188       7.9521      0.00000
    189       8.0363      0.00000
    190       8.0692      0.00000
    191       8.1409      0.00000
    192       8.2211      0.00000
    193       8.3415      0.00000
    194       8.3698      0.00000
    195       8.4293      0.00000
    196       8.4789      0.00000
    197       8.6132      0.00000
    198       8.6659      0.00000
    199       8.8276      0.00000
    200       8.9433      0.00000
    201       9.0517      0.00000
    202       9.1146      0.00000
    203       9.1680      0.00000
    204       9.2771      0.00000
    205       9.3046      0.00000
    206       9.4133      0.00000
    207       9.5102      0.00000
    208       9.5737      0.00000
    209       9.6625      0.00000
    210       9.7471      0.00000
    211       9.8147      0.00000
    212       9.8995      0.00000
    213       9.9865      0.00000
    214      10.0327      0.00000
    215      10.1084      0.00000
    216      10.1509      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0378      2.00000
      2     -22.0102      2.00000
      3     -21.9320      2.00000
      4     -21.9286      2.00000
      5     -21.9005      2.00000
      6     -21.8934      2.00000
      7     -21.8295      2.00000
      8     -21.8239      2.00000
      9     -21.8070      2.00000
     10     -21.7993      2.00000
     11     -21.7890      2.00000
     12     -21.7740      2.00000
     13     -20.0474      2.00000
     14     -20.0348      2.00000
     15     -20.0325      2.00000
     16     -20.0316      2.00000
     17     -19.8120      2.00000
     18     -19.7767      2.00000
     19     -19.6548      2.00000
     20     -19.6450      2.00000
     21     -19.6367      2.00000
     22     -19.6320      2.00000
     23     -19.5345      2.00000
     24     -19.5308      2.00000
     25     -19.4988      2.00000
     26     -19.4782      2.00000
     27     -19.4732      2.00000
     28     -19.4711      2.00000
     29     -14.4839      2.00000
     30     -14.4666      2.00000
     31     -14.4646      2.00000
     32     -14.4627      2.00000
     33      -9.8451      2.00000
     34      -9.7941      2.00000
     35      -9.7734      2.00000
     36      -9.7058      2.00000
     37      -9.6743      2.00000
     38      -9.6383      2.00000
     39      -9.5733      2.00000
     40      -9.5262      2.00000
     41      -9.4222      2.00000
     42      -9.2925      2.00000
     43      -9.2449      2.00000
     44      -9.2043      2.00000
     45      -8.7088      2.00000
     46      -8.6979      2.00000
     47      -8.5798      2.00000
     48      -8.5755      2.00000
     49      -8.4450      2.00000
     50      -8.4305      2.00000
     51      -8.2690      2.00000
     52      -8.2617      2.00000
     53      -8.2183      2.00000
     54      -8.1860      2.00000
     55      -8.0545      2.00000
     56      -7.9393      2.00000
     57      -7.5535      2.00000
     58      -7.5177      2.00000
     59      -7.4883      2.00000
     60      -7.4624      2.00000
     61      -7.4226      2.00000
     62      -7.3794      2.00000
     63      -7.3590      2.00000
     64      -7.3420      2.00000
     65      -7.1039      2.00000
     66      -7.0998      2.00000
     67      -7.0729      2.00000
     68      -7.0384      2.00000
     69      -6.7311      2.00000
     70      -6.6745      2.00000
     71      -6.6700      2.00000
     72      -6.6216      2.00000
     73      -6.5947      2.00000
     74      -6.5831      2.00000
     75      -6.4892      2.00000
     76      -6.4870      2.00000
     77      -6.3049      2.00000
     78      -6.3002      2.00000
     79      -6.2246      2.00000
     80      -6.2183      2.00000
     81      -6.0017      2.00000
     82      -5.9202      2.00000
     83      -5.7778      2.00000
     84      -5.7514      2.00000
     85      -5.6537      2.00000
     86      -5.5924      2.00000
     87      -5.5785      2.00000
     88      -5.5462      2.00000
     89      -5.5110      2.00000
     90      -5.4606      2.00000
     91      -5.4115      2.00000
     92      -5.3731      2.00000
     93      -5.2130      2.00000
     94      -5.1970      2.00000
     95      -5.1002      2.00000
     96      -5.0977      2.00000
     97      -4.8515      2.00000
     98      -4.8302      2.00000
     99      -4.7707      2.00000
    100      -4.7229      2.00000
    101      -4.6758      2.00000
    102      -4.6623      2.00000
    103      -4.6118      2.00000
    104      -4.5610      2.00000
    105      -4.5474      2.00000
    106      -4.5119      2.00000
    107      -4.4846      2.00000
    108      -4.4487      2.00000
    109      -4.2611      2.00000
    110      -4.2403      2.00000
    111      -4.2058      2.00000
    112      -4.2021      2.00000
    113      -4.1594      2.00000
    114      -4.0600      2.00000
    115      -4.0577      2.00000
    116      -4.0017      2.00000
    117      -3.4903      2.00000
    118      -3.2123      2.00000
    119      -3.0633      2.00000
    120      -2.9913      2.00000
    121      -2.6179      2.00000
    122      -2.6123      2.00000
    123      -2.5427      2.00000
    124      -2.5324      2.00000
    125      -2.4464      2.00000
    126      -2.4229      2.00000
    127      -2.4091      2.00000
    128      -2.3025      2.00000
    129      -2.3010      2.00000
    130      -2.2633      2.00000
    131      -2.2496      2.00000
    132      -2.1935      2.00000
    133      -2.1834      2.00000
    134      -2.1634      2.00000
    135      -2.1168      2.00000
    136      -2.1045      2.00000
    137      -2.0172      2.00000
    138      -2.0166      2.00000
    139      -1.9461      2.00000
    140      -1.9211      2.00000
    141      -1.8350      2.00000
    142      -1.8169      2.00000
    143      -1.7744      2.00000
    144      -1.7214      2.00000
    145      -1.4774      2.00000
    146      -1.4483      2.00000
    147      -1.2753      2.00000
    148      -1.2679      2.00000
    149      -1.1788      2.00000
    150      -1.1455      2.00000
    151      -1.0651      2.00000
    152      -1.0289      2.00001
    153      -1.0076      2.00004
    154      -0.8852      2.01486
    155      -0.8638      2.02826
    156      -0.8235      2.06317
    157       3.5493      0.00000
    158       3.5739      0.00000
    159       3.7214      0.00000
    160       3.7608      0.00000
    161       3.8020      0.00000
    162       3.8603      0.00000
    163       3.9232      0.00000
    164       3.9597      0.00000
    165       4.1973      0.00000
    166       4.2071      0.00000
    167       4.2895      0.00000
    168       4.3674      0.00000
    169       4.9109      0.00000
    170       5.3498      0.00000
    171       5.5839      0.00000
    172       5.7678      0.00000
    173       6.0286      0.00000
    174       6.1445      0.00000
    175       6.1572      0.00000
    176       6.3172      0.00000
    177       6.3362      0.00000
    178       6.4103      0.00000
    179       6.5721      0.00000
    180       6.7092      0.00000
    181       6.9489      0.00000
    182       6.9762      0.00000
    183       7.1235      0.00000
    184       7.1963      0.00000
    185       7.6628      0.00000
    186       7.6807      0.00000
    187       7.8116      0.00000
    188       7.9213      0.00000
    189       7.9331      0.00000
    190       8.0569      0.00000
    191       8.0912      0.00000
    192       8.1281      0.00000
    193       8.2221      0.00000
    194       8.2399      0.00000
    195       8.3960      0.00000
    196       8.5074      0.00000
    197       8.5413      0.00000
    198       8.6657      0.00000
    199       8.8131      0.00000
    200       8.8990      0.00000
    201       8.9002      0.00000
    202       9.0857      0.00000
    203       9.1824      0.00000
    204       9.2047      0.00000
    205       9.2543      0.00000
    206       9.4727      0.00000
    207       9.5545      0.00000
    208       9.6826      0.00000
    209       9.7523      0.00000
    210       9.8039      0.00000
    211       9.8840      0.00000
    212       9.9222      0.00000
    213       9.9914      0.00000
    214      10.0902      0.00000
    215      10.1261      0.00000
    216      10.2172      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0158      2.00000
      2     -21.9927      2.00000
      3     -21.9642      2.00000
      4     -21.9511      2.00000
      5     -21.8776      2.00000
      6     -21.8759      2.00000
      7     -21.8425      2.00000
      8     -21.8357      2.00000
      9     -21.8123      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7760      2.00000
     13     -20.0471      2.00000
     14     -20.0342      2.00000
     15     -20.0326      2.00000
     16     -20.0319      2.00000
     17     -19.7769      2.00000
     18     -19.7483      2.00000
     19     -19.6982      2.00000
     20     -19.6817      2.00000
     21     -19.6023      2.00000
     22     -19.6006      2.00000
     23     -19.5472      2.00000
     24     -19.5452      2.00000
     25     -19.5065      2.00000
     26     -19.5006      2.00000
     27     -19.4685      2.00000
     28     -19.4642      2.00000
     29     -14.4836      2.00000
     30     -14.4656      2.00000
     31     -14.4646      2.00000
     32     -14.4635      2.00000
     33      -9.8353      2.00000
     34      -9.8048      2.00000
     35      -9.7554      2.00000
     36      -9.7151      2.00000
     37      -9.6380      2.00000
     38      -9.6267      2.00000
     39      -9.5850      2.00000
     40      -9.5591      2.00000
     41      -9.3847      2.00000
     42      -9.2992      2.00000
     43      -9.2661      2.00000
     44      -9.2205      2.00000
     45      -8.7205      2.00000
     46      -8.7062      2.00000
     47      -8.5867      2.00000
     48      -8.5761      2.00000
     49      -8.4118      2.00000
     50      -8.3648      2.00000
     51      -8.3059      2.00000
     52      -8.2783      2.00000
     53      -8.2118      2.00000
     54      -8.1435      2.00000
     55      -8.1137      2.00000
     56      -7.9873      2.00000
     57      -7.5386      2.00000
     58      -7.5191      2.00000
     59      -7.4923      2.00000
     60      -7.4694      2.00000
     61      -7.3982      2.00000
     62      -7.3759      2.00000
     63      -7.3630      2.00000
     64      -7.3447      2.00000
     65      -7.1002      2.00000
     66      -7.0907      2.00000
     67      -7.0759      2.00000
     68      -7.0482      2.00000
     69      -6.7516      2.00000
     70      -6.6882      2.00000
     71      -6.6773      2.00000
     72      -6.6437      2.00000
     73      -6.5741      2.00000
     74      -6.5544      2.00000
     75      -6.4766      2.00000
     76      -6.4298      2.00000
     77      -6.3224      2.00000
     78      -6.3083      2.00000
     79      -6.2452      2.00000
     80      -6.2014      2.00000
     81      -5.9881      2.00000
     82      -5.9263      2.00000
     83      -5.8104      2.00000
     84      -5.7785      2.00000
     85      -5.6409      2.00000
     86      -5.6084      2.00000
     87      -5.5734      2.00000
     88      -5.5387      2.00000
     89      -5.5031      2.00000
     90      -5.4849      2.00000
     91      -5.4172      2.00000
     92      -5.3654      2.00000
     93      -5.2238      2.00000
     94      -5.1645      2.00000
     95      -5.1196      2.00000
     96      -5.1051      2.00000
     97      -4.8879      2.00000
     98      -4.8292      2.00000
     99      -4.7759      2.00000
    100      -4.7382      2.00000
    101      -4.6960      2.00000
    102      -4.6687      2.00000
    103      -4.6247      2.00000
    104      -4.6123      2.00000
    105      -4.5831      2.00000
    106      -4.5133      2.00000
    107      -4.4623      2.00000
    108      -4.4257      2.00000
    109      -4.2652      2.00000
    110      -4.2476      2.00000
    111      -4.2405      2.00000
    112      -4.2160      2.00000
    113      -4.1151      2.00000
    114      -4.0404      2.00000
    115      -4.0108      2.00000
    116      -3.8812      2.00000
    117      -3.3341      2.00000
    118      -3.1304      2.00000
    119      -2.9341      2.00000
    120      -2.8806      2.00000
    121      -2.8036      2.00000
    122      -2.7631      2.00000
    123      -2.6220      2.00000
    124      -2.5342      2.00000
    125      -2.4780      2.00000
    126      -2.4225      2.00000
    127      -2.3656      2.00000
    128      -2.3335      2.00000
    129      -2.2973      2.00000
    130      -2.2730      2.00000
    131      -2.2431      2.00000
    132      -2.2119      2.00000
    133      -2.1744      2.00000
    134      -2.1128      2.00000
    135      -2.0782      2.00000
    136      -2.0478      2.00000
    137      -2.0129      2.00000
    138      -1.9906      2.00000
    139      -1.9607      2.00000
    140      -1.9285      2.00000
    141      -1.8609      2.00000
    142      -1.8001      2.00000
    143      -1.7539      2.00000
    144      -1.7386      2.00000
    145      -1.4834      2.00000
    146      -1.4492      2.00000
    147      -1.3475      2.00000
    148      -1.2878      2.00000
    149      -1.2333      2.00000
    150      -1.1695      2.00000
    151      -1.1360      2.00000
    152      -1.1062      2.00000
    153      -0.9558      2.00079
    154      -0.8927      2.01152
    155      -0.8305      2.05751
    156      -0.7748      2.02877
    157       3.5962      0.00000
    158       3.6413      0.00000
    159       3.7019      0.00000
    160       3.7626      0.00000
    161       3.8260      0.00000
    162       3.8754      0.00000
    163       3.9057      0.00000
    164       3.9480      0.00000
    165       4.1309      0.00000
    166       4.2146      0.00000
    167       4.2624      0.00000
    168       4.3309      0.00000
    169       5.0681      0.00000
    170       5.4353      0.00000
    171       5.5034      0.00000
    172       5.7124      0.00000
    173       5.8470      0.00000
    174       5.9904      0.00000
    175       6.0479      0.00000
    176       6.1663      0.00000
    177       6.3453      0.00000
    178       6.3963      0.00000
    179       6.4609      0.00000
    180       6.6028      0.00000
    181       7.0555      0.00000
    182       7.1067      0.00000
    183       7.2679      0.00000
    184       7.3400      0.00000
    185       7.6644      0.00000
    186       7.7638      0.00000
    187       7.8533      0.00000
    188       7.9518      0.00000
    189       8.0365      0.00000
    190       8.0692      0.00000
    191       8.1405      0.00000
    192       8.2215      0.00000
    193       8.3416      0.00000
    194       8.3695      0.00000
    195       8.4280      0.00000
    196       8.4789      0.00000
    197       8.6149      0.00000
    198       8.6652      0.00000
    199       8.8270      0.00000
    200       8.9439      0.00000
    201       9.0528      0.00000
    202       9.1140      0.00000
    203       9.1687      0.00000
    204       9.2773      0.00000
    205       9.3035      0.00000
    206       9.4126      0.00000
    207       9.5106      0.00000
    208       9.5728      0.00000
    209       9.6612      0.00000
    210       9.7467      0.00000
    211       9.8148      0.00000
    212       9.8993      0.00000
    213       9.9878      0.00000
    214      10.0334      0.00000
    215      10.1090      0.00000
    216      10.1511      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0162      2.00000
      2     -21.9919      2.00000
      3     -21.9651      2.00000
      4     -21.9504      2.00000
      5     -21.8782      2.00000
      6     -21.8759      2.00000
      7     -21.8426      2.00000
      8     -21.8350      2.00000
      9     -21.8123      2.00000
     10     -21.8015      2.00000
     11     -21.7855      2.00000
     12     -21.7758      2.00000
     13     -20.0471      2.00000
     14     -20.0342      2.00000
     15     -20.0328      2.00000
     16     -20.0317      2.00000
     17     -19.7774      2.00000
     18     -19.7475      2.00000
     19     -19.6993      2.00000
     20     -19.6805      2.00000
     21     -19.6025      2.00000
     22     -19.6013      2.00000
     23     -19.5471      2.00000
     24     -19.5447      2.00000
     25     -19.5059      2.00000
     26     -19.5012      2.00000
     27     -19.4690      2.00000
     28     -19.4638      2.00000
     29     -14.4836      2.00000
     30     -14.4656      2.00000
     31     -14.4646      2.00000
     32     -14.4635      2.00000
     33      -9.8352      2.00000
     34      -9.8054      2.00000
     35      -9.7547      2.00000
     36      -9.7153      2.00000
     37      -9.6380      2.00000
     38      -9.6265      2.00000
     39      -9.5853      2.00000
     40      -9.5588      2.00000
     41      -9.3849      2.00000
     42      -9.2982      2.00000
     43      -9.2667      2.00000
     44      -9.2206      2.00000
     45      -8.7177      2.00000
     46      -8.7090      2.00000
     47      -8.5845      2.00000
     48      -8.5785      2.00000
     49      -8.4130      2.00000
     50      -8.3598      2.00000
     51      -8.3088      2.00000
     52      -8.2788      2.00000
     53      -8.2177      2.00000
     54      -8.1352      2.00000
     55      -8.1139      2.00000
     56      -7.9895      2.00000
     57      -7.5383      2.00000
     58      -7.5190      2.00000
     59      -7.4926      2.00000
     60      -7.4698      2.00000
     61      -7.3981      2.00000
     62      -7.3758      2.00000
     63      -7.3633      2.00000
     64      -7.3445      2.00000
     65      -7.0990      2.00000
     66      -7.0914      2.00000
     67      -7.0759      2.00000
     68      -7.0488      2.00000
     69      -6.7520      2.00000
     70      -6.6882      2.00000
     71      -6.6773      2.00000
     72      -6.6442      2.00000
     73      -6.5738      2.00000
     74      -6.5536      2.00000
     75      -6.4767      2.00000
     76      -6.4290      2.00000
     77      -6.3223      2.00000
     78      -6.3095      2.00000
     79      -6.2448      2.00000
     80      -6.2015      2.00000
     81      -5.9881      2.00000
     82      -5.9262      2.00000
     83      -5.8110      2.00000
     84      -5.7784      2.00000
     85      -5.6412      2.00000
     86      -5.6073      2.00000
     87      -5.5736      2.00000
     88      -5.5394      2.00000
     89      -5.5028      2.00000
     90      -5.4845      2.00000
     91      -5.4170      2.00000
     92      -5.3655      2.00000
     93      -5.2247      2.00000
     94      -5.1649      2.00000
     95      -5.1191      2.00000
     96      -5.1051      2.00000
     97      -4.8877      2.00000
     98      -4.8293      2.00000
     99      -4.7758      2.00000
    100      -4.7379      2.00000
    101      -4.6961      2.00000
    102      -4.6688      2.00000
    103      -4.6246      2.00000
    104      -4.6124      2.00000
    105      -4.5831      2.00000
    106      -4.5133      2.00000
    107      -4.4622      2.00000
    108      -4.4257      2.00000
    109      -4.2654      2.00000
    110      -4.2476      2.00000
    111      -4.2403      2.00000
    112      -4.2161      2.00000
    113      -4.1146      2.00000
    114      -4.0406      2.00000
    115      -4.0109      2.00000
    116      -3.8815      2.00000
    117      -3.3336      2.00000
    118      -3.1305      2.00000
    119      -2.9349      2.00000
    120      -2.8803      2.00000
    121      -2.8037      2.00000
    122      -2.7632      2.00000
    123      -2.6217      2.00000
    124      -2.5355      2.00000
    125      -2.4779      2.00000
    126      -2.4227      2.00000
    127      -2.3652      2.00000
    128      -2.3331      2.00000
    129      -2.2971      2.00000
    130      -2.2729      2.00000
    131      -2.2431      2.00000
    132      -2.2123      2.00000
    133      -2.1742      2.00000
    134      -2.1123      2.00000
    135      -2.0774      2.00000
    136      -2.0486      2.00000
    137      -2.0132      2.00000
    138      -1.9908      2.00000
    139      -1.9603      2.00000
    140      -1.9282      2.00000
    141      -1.8605      2.00000
    142      -1.7998      2.00000
    143      -1.7551      2.00000
    144      -1.7383      2.00000
    145      -1.4831      2.00000
    146      -1.4492      2.00000
    147      -1.3474      2.00000
    148      -1.2889      2.00000
    149      -1.2343      2.00000
    150      -1.1685      2.00000
    151      -1.1350      2.00000
    152      -1.1058      2.00000
    153      -0.9566      2.00076
    154      -0.8919      2.01187
    155      -0.8316      2.05655
    156      -0.7744      2.02769
    157       3.5961      0.00000
    158       3.6412      0.00000
    159       3.7025      0.00000
    160       3.7620      0.00000
    161       3.8263      0.00000
    162       3.8760      0.00000
    163       3.9050      0.00000
    164       3.9478      0.00000
    165       4.1309      0.00000
    166       4.2150      0.00000
    167       4.2620      0.00000
    168       4.3311      0.00000
    169       5.0681      0.00000
    170       5.4353      0.00000
    171       5.5035      0.00000
    172       5.7126      0.00000
    173       5.8473      0.00000
    174       5.9915      0.00000
    175       6.0463      0.00000
    176       6.1652      0.00000
    177       6.3456      0.00000
    178       6.3969      0.00000
    179       6.4608      0.00000
    180       6.6033      0.00000
    181       7.0558      0.00000
    182       7.1062      0.00000
    183       7.2678      0.00000
    184       7.3401      0.00000
    185       7.6646      0.00000
    186       7.7632      0.00000
    187       7.8532      0.00000
    188       7.9512      0.00000
    189       8.0373      0.00000
    190       8.0688      0.00000
    191       8.1407      0.00000
    192       8.2207      0.00000
    193       8.3413      0.00000
    194       8.3702      0.00000
    195       8.4287      0.00000
    196       8.4812      0.00000
    197       8.6143      0.00000
    198       8.6661      0.00000
    199       8.8261      0.00000
    200       8.9432      0.00000
    201       9.0505      0.00000
    202       9.1144      0.00000
    203       9.1682      0.00000
    204       9.2774      0.00000
    205       9.3042      0.00000
    206       9.4124      0.00000
    207       9.5122      0.00000
    208       9.5737      0.00000
    209       9.6617      0.00000
    210       9.7460      0.00000
    211       9.8144      0.00000
    212       9.8995      0.00000
    213       9.9869      0.00000
    214      10.0332      0.00000
    215      10.1088      0.00000
    216      10.1505      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.512  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.589   0.081   0.000   0.670
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.217   2.759   0.000   3.976
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.949 131.268  39.663 249.880

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.53: real time    7.53
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.53212 -2965.38105 -3819.09648    -0.10233     0.16336    -0.13661
  Hartree  3196.50526  3661.02089  3275.14513    -0.00427     0.08812    -0.15284
  E(xc)   -1437.41250 -1435.01343 -1436.89137     0.00015     0.00065    -0.00121
  Local   -3195.23439 -4499.79319 -3309.55807     0.07067    -0.25673     0.37353
  n-local  -948.40638  -979.45511  -965.31076     0.00355     0.00364    -0.01114
  augment   313.69186   319.29868   317.86684     0.00077    -0.00120     0.00010
  Kinetic  5261.13736  5254.31903  5293.55680     0.01541    -0.01699     0.01993
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.94284     0.18957     0.90584    -0.01604    -0.01915     0.09177
  in kB       1.97684     0.39747     1.89927    -0.03364    -0.04016     0.19240
  external pressure =        1.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.675E-03 0.879E-03 0.308E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.102E-02 -.194E-03 -.225E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.858E-03 0.340E-03 0.247E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.541E-03 -.568E-03 -.213E-02
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.746E+01 -.117E+02   -.692E-03 0.886E-03 0.297E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.265E-03 -.303E-03 -.244E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.168E-03 0.678E-03 0.249E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.563E-05 -.151E-03 -.226E-02
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.446E-04 -.625E-03 0.377E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.101E-02 0.381E-03 -.377E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.405E-03 0.169E-03 0.392E-02
   0.758E+02 -.890E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.363E+02 0.121E+02 0.195E+02   0.443E-03 0.104E-02 -.407E-02
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.591E-03 0.219E-03 0.401E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.279E-03 -.779E-04 -.370E-02
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.531E-04 -.243E-03 0.373E-02
   0.642E+02 -.753E+02 0.128E+03   -.473E+02 0.108E+03 -.147E+03   -.169E+02 -.327E+02 0.195E+02   -.271E-02 -.128E-02 -.547E-02
   -.820E+02 -.160E+03 -.485E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.311E-03 -.639E-03 0.653E-03
   0.820E+02 0.160E+03 -.483E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.485E-03 0.227E-03 -.178E-03
   -.820E+02 0.160E+03 -.485E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.134E-03 -.101E-02 0.517E-03
   0.820E+02 -.160E+03 -.483E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.672E-03 -.129E-03 -.224E-03
   0.996E+01 -.161E+03 0.412E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.339E+02   0.645E-03 -.158E-03 -.392E-02
   -.996E+01 0.161E+03 0.414E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.338E+02   -.773E-04 0.359E-03 0.369E-02
   0.995E+01 0.161E+03 0.412E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   -.866E-03 -.123E-02 -.381E-02
   -.995E+01 -.161E+03 0.414E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   0.405E-04 -.189E-03 0.370E-02
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.494E+01 0.395E+01   -.425E-03 0.638E-03 0.210E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.336E-03 -.180E-04 -.205E-02
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.364E-03 0.323E-03 0.215E-02
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.494E+01 0.395E+01   -.157E-03 -.155E-03 -.176E-02
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.636E+01   -.309E-03 -.318E-03 0.247E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.598E-03 0.204E-03 -.219E-02
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.263E-03 -.214E-03 0.244E-02
   -.425E+02 0.387E+02 -.921E+02   0.455E+02 -.422E+02 0.984E+02   -.301E+01 0.343E+01 -.636E+01   -.292E-03 0.886E-04 -.236E-02
   -.271E+02 0.110E+03 -.469E+01   0.274E+02 -.118E+03 0.454E+01   -.290E+00 0.777E+01 0.151E+00   0.375E-03 -.285E-03 -.125E-02
   0.271E+02 -.110E+03 -.467E+01   -.274E+02 0.118E+03 0.452E+01   0.289E+00 -.777E+01 0.151E+00   0.232E-03 0.813E-04 0.136E-02
   -.271E+02 -.110E+03 -.469E+01   0.274E+02 0.118E+03 0.454E+01   -.289E+00 -.777E+01 0.151E+00   -.280E-03 -.401E-03 -.118E-02
   0.271E+02 0.110E+03 -.467E+01   -.274E+02 -.118E+03 0.452E+01   0.290E+00 0.777E+01 0.151E+00   -.229E-03 -.462E-04 0.118E-02
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.316E+01 0.372E+01 0.292E+01   -.117E-03 0.103E-03 0.613E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.121E-03 -.325E-04 -.603E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.900E-04 0.583E-04 0.704E-03
   0.327E+02 0.361E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.177E-03 0.140E-03 -.615E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.127E-03 -.208E-03 0.599E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.443E-04 0.660E-04 -.420E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.925E-04 -.974E-04 0.560E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.108E-03 0.152E-03 -.562E-03
   -.709E+01 0.548E+02 -.746E+00   0.740E+01 -.604E+02 0.649E+00   -.312E+00 0.569E+01 0.945E-01   0.141E-03 0.114E-03 -.354E-03
   0.709E+01 -.548E+02 -.742E+00   -.740E+01 0.604E+02 0.644E+00   0.312E+00 -.569E+01 0.946E-01   0.816E-04 0.285E-04 0.356E-03
   -.709E+01 -.548E+02 -.747E+00   0.740E+01 0.604E+02 0.650E+00   -.312E+00 -.569E+01 0.944E-01   -.714E-04 0.506E-04 -.462E-03
   0.709E+01 0.548E+02 -.743E+00   -.740E+01 -.604E+02 0.644E+00   0.312E+00 0.569E+01 0.946E-01   -.757E-04 -.673E-04 0.292E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.239E-03 -.296E-04 -.387E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.124E-03 0.919E-04 0.103E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.662E-04 -.111E-03 -.145E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.824E-04 -.212E-04 0.142E-03
   0.361E+01 0.244E+02 0.305E+02   -.290E+01 -.290E+02 -.353E+02   -.728E+00 0.465E+01 0.479E+01   0.265E-03 -.471E-04 0.145E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.136E-03 0.110E-04 -.190E-04
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.456E-04 0.715E-04 0.423E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.125E-03 0.108E-04 0.618E-04
   -.395E+02 0.101E+01 -.194E+02   0.444E+02 -.204E+01 0.241E+02   -.483E+01 0.102E+01 -.462E+01   -.171E-03 0.114E-03 -.119E-02
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.101E-04 0.276E-04 0.339E-03
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.113E-03 -.508E-04 -.419E-03
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.292E-04 -.153E-04 0.525E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.260E-03 -.497E-03 -.846E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.132E-04 0.689E-05 0.628E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.228E-05 -.126E-03 -.591E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.486E-04 0.246E-04 0.496E-03
   0.157E+02 0.323E+02 -.306E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.461E-03 0.607E-03 -.118E-02
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.324E-04 0.213E-04 0.612E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.675E-04 -.417E-04 -.636E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.181E-04 -.865E-04 0.520E-03
   -.506E+02 0.254E+00 0.464E+02   0.554E+02 0.252E+00 -.495E+02   -.484E+01 -.494E+00 0.295E+01   0.408E-02 -.134E-02 0.246E-03
   0.511E+02 -.348E+00 0.464E+02   -.560E+02 -.113E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.557E-03 0.265E-03 0.102E-02
   -.511E+02 -.347E+00 0.463E+02   0.561E+02 -.113E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   0.413E-03 -.173E-03 -.957E-03
   0.511E+02 0.347E+00 0.464E+02   -.561E+02 0.113E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.271E-03 -.965E-04 0.139E-02
   0.140E+03 0.201E+02 0.398E+01   -.168E+03 -.251E+02 -.196E+02   0.276E+02 0.497E+01 0.156E+02   -.365E-02 -.109E-03 -.194E-02
   -.140E+03 -.201E+02 0.405E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.593E-03 0.907E-04 0.220E-02
   0.140E+03 -.201E+02 0.403E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.182E-03 -.253E-03 -.228E-02
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.243E-03 -.187E-03 0.162E-02
   -.310E+02 0.555E+01 -.111E+01   0.304E+02 -.569E+01 0.977E+00   0.640E+00 0.144E+00 0.117E+00   -.104E-02 -.164E-03 0.783E-02
   0.310E+02 -.556E+01 -.109E+01   -.304E+02 0.569E+01 0.976E+00   -.623E+00 -.138E+00 0.120E+00   0.136E-02 -.260E-03 -.722E-02
   -.310E+02 -.555E+01 -.111E+01   0.303E+02 0.569E+01 0.977E+00   0.643E+00 -.144E+00 0.118E+00   0.730E-03 0.572E-03 0.807E-02
   0.310E+02 0.556E+01 -.110E+01   -.303E+02 -.569E+01 0.990E+00   -.646E+00 0.139E+00 0.116E+00   -.196E-02 -.152E-02 -.771E-02
 -----------------------------------------------------------------------------------------------
   -.654E-01 0.475E-01 -.870E+02   -.288E-12 -.401E-12 -.107E-13   0.655E-01 -.429E-01 0.868E+02   -.235E-02 -.462E-02 0.273E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.009003      0.000905      0.003507
      5.85174      4.41008      7.77832         0.008519     -0.000688      0.002959
      7.23227      0.58482      2.05292        -0.008187     -0.000428      0.002748
      1.49040      7.06570      7.77832         0.008313      0.000796      0.002661
      1.17849      1.78907      2.03720        -0.002174      0.007259      0.003424
      7.54419      5.86146      7.76259         0.001851     -0.006405      0.002717
      5.53982      2.03619      2.03720        -0.001935     -0.006383      0.003119
      3.18285      5.61433      7.76259         0.002616      0.007135      0.002262
      3.88750      5.58035      0.47905        -0.002057      0.001277     -0.001251
      4.83517      2.07017      6.20445         0.002261     -0.001543     -0.001091
      8.24884      5.89543      0.47905        -0.001346     -0.001302     -0.000572
      0.47384      1.75509      6.20445        -0.004277     -0.002292     -0.004195
      2.19921      7.04183      0.44383         0.002967     -0.000423     -0.000726
      6.52346      0.60869      6.16923        -0.002857     -0.000144     -0.000870
      6.56055      4.43396      0.44383         0.003149      0.000566     -0.000190
      2.16213      3.21657      6.16923        -0.000937     -0.007510      0.004901
      4.95944      4.93485      3.06032         0.002214     -0.004324     -0.006004
      3.76324      2.71567      8.78572        -0.001369      0.004929     -0.005080
      0.59810      6.54093      3.06032         0.002637      0.002021     -0.006124
      8.12457      1.10959      8.78572        -0.002075     -0.004879     -0.005439
      4.40000      4.87738      5.22096         0.000458     -0.006260      0.001543
      4.32268      2.77314     10.94636         0.000150      0.006202      0.003039
      0.03866      6.59841      5.22096        -0.000182      0.005899      0.002041
      8.68401      1.05212     10.94636         0.000228     -0.006232      0.001789
      2.37244      2.12406      1.73943         0.014379     -0.016747     -0.014454
      6.35023      5.52646      7.46483        -0.014655      0.016440     -0.013850
      6.73378      1.70120      1.73943         0.014252      0.015856     -0.013656
      1.98889      5.94933      7.46483        -0.015247     -0.017148     -0.014672
      2.81168      6.04831      0.95156        -0.004884     -0.006855      0.012485
      5.91099      1.60222      6.67695         0.004962      0.007707      0.013056
      7.17302      5.42748      0.95156        -0.005195      0.006882      0.012425
      1.54966      2.22304      6.67695         0.015519      0.002352      0.012548
      4.70718      4.30298      4.13649        -0.001140      0.015090      0.006150
      4.01549      3.34754      9.86189         0.000599     -0.014989      0.004222
      0.34584      7.17281      4.13649        -0.001194     -0.014339      0.006675
      8.37683      0.47772      9.86189         0.000753      0.014800      0.004753
      2.98832      1.39735      1.17067        -0.001066      0.002338      0.000912
      5.73435      6.25318      6.89606         0.001002     -0.002215      0.001085
      7.34966      2.42791      1.17067        -0.000947     -0.002116      0.000979
      1.37301      5.22261      6.89606         0.001486      0.001632      0.000777
      2.37727      5.57205      1.85315         0.000309      0.001232     -0.000618
      6.34540      2.07847      7.57855        -0.000221     -0.001188     -0.000508
      6.73861      5.90374      1.85315         0.000274     -0.001072     -0.000513
      1.98406      1.74679      7.57855        -0.001291      0.000028      0.000426
      4.76269      3.19589      4.11436        -0.000152      0.000737     -0.001176
      3.95998      4.45464      9.83976         0.000207     -0.000969     -0.001219
      0.40136      0.62937      4.11436        -0.000150     -0.001045     -0.001080
      8.32132      7.02115      9.83976         0.000249      0.000996     -0.001226
      0.71609      4.85159      3.46300        -0.004329      0.005190     -0.003891
      8.00658      2.79893      9.18840         0.000884     -0.002492      0.001269
      5.07743      6.62420      3.46300        -0.000722     -0.002333      0.001382
      3.64524      1.02633      9.18840         0.000645      0.002583      0.001233
      0.74117      3.15247      3.13074        -0.012303      0.009325     -0.003726
      7.98150      4.49805      8.85614         0.002996     -0.007702      0.007889
      5.10251      0.67279      3.13074        -0.002749     -0.007540      0.007787
      3.62016      6.97773      8.85614         0.002744      0.007470      0.007674
      1.38574      3.72703      4.59705         0.085663     -0.012538      0.123310
      7.33694      3.92350     10.32994         0.002753     -0.002672     -0.006947
      5.74708      0.09823      4.60455        -0.002688     -0.002655     -0.006851
      2.97560      7.55229     10.32994         0.002798      0.002705     -0.007068
      7.95018      4.68042      4.99747         0.004265     -0.002305     -0.000899
      0.77249      2.97011     10.72287        -0.003624      0.003876     -0.001670
      3.58884      6.79537      4.99747         0.003656      0.003850     -0.001482
      5.13383      0.85515     10.72287        -0.003587     -0.003876     -0.001627
      8.13240      3.03149      5.17369         0.000400      0.004759     -0.002238
      0.59027      4.61903     10.89909         0.000608     -0.006856     -0.003891
      3.77106      0.79377      5.17369        -0.000846     -0.006556     -0.003708
      4.95161      6.85675     10.89909         0.000665      0.006848     -0.003897
      0.63090      3.88174      3.88237        -0.087321      0.011049     -0.129676
      8.09177      3.76879      9.60776        -0.009256      0.005397     -0.001442
      4.99224      7.59405      3.88237         0.009159      0.005234     -0.001572
      3.73043      0.05648      9.60776        -0.009386     -0.005300     -0.001159
      8.04581      3.79255      4.47702         0.004743     -0.005364      0.011172
      0.67686      3.85797     10.20242         0.010559      0.004175      0.003841
      3.68447      0.03271      4.47702        -0.010423      0.004181      0.003586
      5.03820      7.61781     10.20242         0.010650     -0.004136      0.003293
      4.72373      3.82033      1.26521         0.001234      0.000815     -0.002479
      3.99894      3.83020      6.99060        -0.004838     -0.002182     -0.002614
      0.36239      0.00493      1.26521         0.000236     -0.000897     -0.002530
      8.36028      7.64559      6.99060         0.000602      0.002366     -0.001757
 -----------------------------------------------------------------------------------
    total drift:                               -0.002252     -0.000038     -0.158125


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62150129 eV

  energy  without entropy=     -482.63863823  energy(sigma->0) =     -482.62721360

 d Force = 0.8286149E-04[-0.185E-02, 0.202E-02]  d Energy = 0.1269953E-03-0.441E-04
 d Force =-0.3544508E+00[-0.362E+00,-0.347E+00]  d Ewald  =-0.3544749E+00 0.242E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  51/ 66
  Displacement:        2/  2
  Total:             102/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.01: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.88: real time    0.89
     LOOP+:  cpu time   41.49: real time   41.57


----------------------------------------- Iteration  104(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.98: real time    4.98
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.07: real time    5.08

 eigenvalue-minimisations  :  4056
 total energy-change (2. order) :-0.2762613E-03  (-0.3240832E-02)
 number of electron     312.0020635 magnetization 
 augmentation part       51.5865561 magnetization 

 Broyden mixing:
  rms(total) = 0.64282E-02    rms(broyden)= 0.64198E-02
  rms(prec ) = 0.71869E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.93614155
  -Hartree energ DENC   =    -10132.77009118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34422667
  PAW double counting   =     28143.51269635   -28904.65541082
  entropy T*S    EENTRO =         0.01713725
  eigenvalues    EBANDS =     -2544.52339255
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62177735 eV

  energy without entropy =     -482.63891460  energy(sigma->0) =     -482.62748977


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  104(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.42: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.58

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.1273266E-04  (-0.4221120E-04)
 number of electron     312.0020635 magnetization 
 augmentation part       51.5867300 magnetization 

 Broyden mixing:
  rms(total) = 0.36988E-02    rms(broyden)= 0.36976E-02
  rms(prec ) = 0.41087E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6833
  1.6833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.93614155
  -Hartree energ DENC   =    -10132.71719114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34126854
  PAW double counting   =     28142.94719184   -28904.08824950
  entropy T*S    EENTRO =         0.01716125
  eigenvalues    EBANDS =     -2544.57502800
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62179008 eV

  energy without entropy =     -482.63895133  energy(sigma->0) =     -482.62751050


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  104(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.84: real time    5.84
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.92: real time    5.93

 eigenvalue-minimisations  :  4824
 total energy-change (2. order) : 0.1093263E-05  (-0.4690777E-05)
 number of electron     312.0020635 magnetization 
 augmentation part       51.5867854 magnetization 

 Broyden mixing:
  rms(total) = 0.12423E-02    rms(broyden)= 0.12418E-02
  rms(prec ) = 0.14205E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5643
  1.0188  2.1098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.93614155
  -Hartree energ DENC   =    -10132.68155326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33961265
  PAW double counting   =     28142.39440913   -28903.53382167
  entropy T*S    EENTRO =         0.01717817
  eigenvalues    EBANDS =     -2544.61067095
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62178899 eV

  energy without entropy =     -482.63896716  energy(sigma->0) =     -482.62751505


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  104(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    6.12: real time    6.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.16: real time    6.18

 eigenvalue-minimisations  :  5016
 total energy-change (2. order) :-0.6714799E-06  (-0.8225013E-06)
 number of electron     312.0020635 magnetization 
 augmentation part       51.5867854 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.93614155
  -Hartree energ DENC   =    -10132.67320452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33943016
  PAW double counting   =     28142.22886484   -28903.36851688
  entropy T*S    EENTRO =         0.01717670
  eigenvalues    EBANDS =     -2544.61859690
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62178966 eV

  energy without entropy =     -482.63896636  energy(sigma->0) =     -482.62751523


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8689
   2-  1s   -505.8683
   3-  1s   -505.8697
   4-  1s   -505.8695
   5-  1s   -506.0269
   6-  1s   -506.0262
   7-  1s   -506.0272
   8-  1s   -506.0270
   9-  1s   -506.0318
  10-  1s   -506.0317
  11-  1s   -506.0317
  12-  1s   -506.0334
  13-  1s   -506.1469
  14-  1s   -506.1468
  15-  1s   -506.1466
  16-  1s   -506.1485
  17-  1s   -505.9732
  18-  1s   -505.9738
  19-  1s   -505.9754
  20-  1s   -505.9738
  21-  1s   -505.9154
  22-  1s   -505.9161
  23-  1s   -505.9189
  24-  1s   -505.9160
  25-  1s   -267.2572
  26-  1s   -267.2565
  27-  1s   -267.2576
  28-  1s   -267.2575
  29-  1s   -267.3741
  30-  1s   -267.3739
  31-  1s   -267.3739
  32-  1s   -267.3755
  33-  1s   -267.2744
  34-  1s   -267.2748
  35-  1s   -267.2769
  36-  1s   -267.2748
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3133
  70-  1s   -378.3143
  71-  1s   -378.3143
  72-  1s   -378.3142
  73-  1s   -376.6139
  74-  1s   -376.6136
  75-  1s   -376.6140
  76-  1s   -376.6137
  77-  1s  -9518.5428  2s  -1151.9869  2p   -997.6371  3s   -123.5713  3p    -77.7687
     
  78-  1s  -9518.5430  2s  -1151.9871  2p   -997.6373  3s   -123.5714  3p    -77.7688
     
  79-  1s  -9518.5431  2s  -1151.9872  2p   -997.6375  3s   -123.5716  3p    -77.7690
     
  80-  1s  -9518.5437  2s  -1151.9878  2p   -997.6380  3s   -123.5721  3p    -77.7694
     

 E-fermi :  -0.6834     XC(G=0):  -8.6683     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0696      2.00000
      2     -22.0260      2.00000
      3     -21.9418      2.00000
      4     -21.9399      2.00000
      5     -21.8684      2.00000
      6     -21.8676      2.00000
      7     -21.8353      2.00000
      8     -21.8232      2.00000
      9     -21.8087      2.00000
     10     -21.7900      2.00000
     11     -21.7842      2.00000
     12     -21.7674      2.00000
     13     -20.0436      2.00000
     14     -20.0362      2.00000
     15     -20.0327      2.00000
     16     -20.0311      2.00000
     17     -19.8458      2.00000
     18     -19.7951      2.00000
     19     -19.6586      2.00000
     20     -19.6542      2.00000
     21     -19.5994      2.00000
     22     -19.5810      2.00000
     23     -19.5563      2.00000
     24     -19.5427      2.00000
     25     -19.5184      2.00000
     26     -19.4685      2.00000
     27     -19.4673      2.00000
     28     -19.4650      2.00000
     29     -14.4703      2.00000
     30     -14.4684      2.00000
     31     -14.4624      2.00000
     32     -14.4609      2.00000
     33      -9.9373      2.00000
     34      -9.8831      2.00000
     35      -9.8641      2.00000
     36      -9.8057      2.00000
     37      -9.7417      2.00000
     38      -9.6711      2.00000
     39      -9.5969      2.00000
     40      -9.5915      2.00000
     41      -9.2702      2.00000
     42      -9.1523      2.00000
     43      -9.1302      2.00000
     44      -9.0392      2.00000
     45      -8.5992      2.00000
     46      -8.5971      2.00000
     47      -8.5922      2.00000
     48      -8.5713      2.00000
     49      -8.5228      2.00000
     50      -8.5220      2.00000
     51      -8.2622      2.00000
     52      -8.2454      2.00000
     53      -8.2321      2.00000
     54      -8.2249      2.00000
     55      -7.8154      2.00000
     56      -7.6447      2.00000
     57      -7.6280      2.00000
     58      -7.6090      2.00000
     59      -7.5384      2.00000
     60      -7.4421      2.00000
     61      -7.4292      2.00000
     62      -7.4192      2.00000
     63      -7.3520      2.00000
     64      -7.3360      2.00000
     65      -7.1514      2.00000
     66      -7.1359      2.00000
     67      -7.1278      2.00000
     68      -7.0480      2.00000
     69      -6.8052      2.00000
     70      -6.7697      2.00000
     71      -6.7388      2.00000
     72      -6.7289      2.00000
     73      -6.6522      2.00000
     74      -6.5494      2.00000
     75      -6.4862      2.00000
     76      -6.3979      2.00000
     77      -6.2659      2.00000
     78      -6.2067      2.00000
     79      -6.1101      2.00000
     80      -6.0830      2.00000
     81      -6.0536      2.00000
     82      -5.9078      2.00000
     83      -5.7576      2.00000
     84      -5.7157      2.00000
     85      -5.6816      2.00000
     86      -5.5977      2.00000
     87      -5.5753      2.00000
     88      -5.5554      2.00000
     89      -5.4952      2.00000
     90      -5.4483      2.00000
     91      -5.4179      2.00000
     92      -5.4024      2.00000
     93      -5.3015      2.00000
     94      -5.2336      2.00000
     95      -5.1433      2.00000
     96      -5.0658      2.00000
     97      -4.9867      2.00000
     98      -4.9594      2.00000
     99      -4.8246      2.00000
    100      -4.7698      2.00000
    101      -4.7549      2.00000
    102      -4.6331      2.00000
    103      -4.5852      2.00000
    104      -4.5692      2.00000
    105      -4.5183      2.00000
    106      -4.4820      2.00000
    107      -4.4393      2.00000
    108      -4.4192      2.00000
    109      -4.2606      2.00000
    110      -4.2432      2.00000
    111      -4.2037      2.00000
    112      -4.1353      2.00000
    113      -4.0992      2.00000
    114      -3.8960      2.00000
    115      -3.7724      2.00000
    116      -3.7673      2.00000
    117      -3.7466      2.00000
    118      -3.3500      2.00000
    119      -2.9820      2.00000
    120      -2.8444      2.00000
    121      -2.8106      2.00000
    122      -2.7220      2.00000
    123      -2.6724      2.00000
    124      -2.6625      2.00000
    125      -2.5903      2.00000
    126      -2.5054      2.00000
    127      -2.4767      2.00000
    128      -2.4442      2.00000
    129      -2.3615      2.00000
    130      -2.3133      2.00000
    131      -2.2926      2.00000
    132      -2.2895      2.00000
    133      -2.2026      2.00000
    134      -2.1681      2.00000
    135      -2.1078      2.00000
    136      -2.0876      2.00000
    137      -2.0760      2.00000
    138      -2.0561      2.00000
    139      -1.8708      2.00000
    140      -1.8647      2.00000
    141      -1.8266      2.00000
    142      -1.6536      2.00000
    143      -1.6415      2.00000
    144      -1.6305      2.00000
    145      -1.3528      2.00000
    146      -1.3067      2.00000
    147      -1.3060      2.00000
    148      -1.2432      2.00000
    149      -1.2421      2.00000
    150      -1.2156      2.00000
    151      -1.1656      2.00000
    152      -1.0589      2.00000
    153      -1.0287      2.00001
    154      -0.8158      2.06828
    155      -0.7470      1.87073
    156      -0.6974      1.23412
    157       3.5926      0.00000
    158       3.6314      0.00000
    159       3.6916      0.00000
    160       3.7629      0.00000
    161       3.7825      0.00000
    162       3.8889      0.00000
    163       4.0245      0.00000
    164       4.0733      0.00000
    165       4.1128      0.00000
    166       4.1259      0.00000
    167       4.2117      0.00000
    168       4.3918      0.00000
    169       4.6194      0.00000
    170       5.1044      0.00000
    171       5.7023      0.00000
    172       5.8616      0.00000
    173       6.0745      0.00000
    174       6.1388      0.00000
    175       6.3196      0.00000
    176       6.3989      0.00000
    177       6.5797      0.00000
    178       6.5967      0.00000
    179       6.7143      0.00000
    180       6.7676      0.00000
    181       6.8688      0.00000
    182       7.1123      0.00000
    183       7.1318      0.00000
    184       7.4124      0.00000
    185       7.4694      0.00000
    186       7.6088      0.00000
    187       7.7282      0.00000
    188       7.7433      0.00000
    189       7.8674      0.00000
    190       7.9220      0.00000
    191       8.0122      0.00000
    192       8.2306      0.00000
    193       8.2320      0.00000
    194       8.2650      0.00000
    195       8.3174      0.00000
    196       8.4386      0.00000
    197       8.5590      0.00000
    198       8.7081      0.00000
    199       8.7357      0.00000
    200       8.7650      0.00000
    201       8.9248      0.00000
    202       9.0869      0.00000
    203       9.2600      0.00000
    204       9.2761      0.00000
    205       9.2805      0.00000
    206       9.3800      0.00000
    207       9.4433      0.00000
    208       9.5962      0.00000
    209       9.7446      0.00000
    210       9.7472      0.00000
    211       9.7597      0.00000
    212       9.9043      0.00000
    213       9.9970      0.00000
    214      10.1742      0.00000
    215      10.1800      0.00000
    216      10.1921      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0434      2.00000
      2     -22.0048      2.00000
      3     -21.9830      2.00000
      4     -21.9605      2.00000
      5     -21.8562      2.00000
      6     -21.8537      2.00000
      7     -21.8361      2.00000
      8     -21.8297      2.00000
      9     -21.8071      2.00000
     10     -21.7996      2.00000
     11     -21.7816      2.00000
     12     -21.7717      2.00000
     13     -20.0415      2.00000
     14     -20.0358      2.00000
     15     -20.0336      2.00000
     16     -20.0320      2.00000
     17     -19.8039      2.00000
     18     -19.7603      2.00000
     19     -19.7130      2.00000
     20     -19.6909      2.00000
     21     -19.5784      2.00000
     22     -19.5607      2.00000
     23     -19.5502      2.00000
     24     -19.5420      2.00000
     25     -19.5153      2.00000
     26     -19.4888      2.00000
     27     -19.4733      2.00000
     28     -19.4718      2.00000
     29     -14.4685      2.00000
     30     -14.4663      2.00000
     31     -14.4640      2.00000
     32     -14.4625      2.00000
     33      -9.9211      2.00000
     34      -9.8913      2.00000
     35      -9.8387      2.00000
     36      -9.8101      2.00000
     37      -9.7193      2.00000
     38      -9.6568      2.00000
     39      -9.6428      2.00000
     40      -9.6178      2.00000
     41      -9.2393      2.00000
     42      -9.1816      2.00000
     43      -9.0573      2.00000
     44      -9.0247      2.00000
     45      -8.6126      2.00000
     46      -8.6035      2.00000
     47      -8.5889      2.00000
     48      -8.5785      2.00000
     49      -8.4775      2.00000
     50      -8.4173      2.00000
     51      -8.3003      2.00000
     52      -8.2591      2.00000
     53      -8.2434      2.00000
     54      -8.1909      2.00000
     55      -8.1114      2.00000
     56      -7.9647      2.00000
     57      -7.5912      2.00000
     58      -7.5271      2.00000
     59      -7.4517      2.00000
     60      -7.4184      2.00000
     61      -7.4179      2.00000
     62      -7.3910      2.00000
     63      -7.3866      2.00000
     64      -7.3547      2.00000
     65      -7.1411      2.00000
     66      -7.1287      2.00000
     67      -7.0788      2.00000
     68      -7.0559      2.00000
     69      -6.7837      2.00000
     70      -6.7300      2.00000
     71      -6.6839      2.00000
     72      -6.6355      2.00000
     73      -6.5887      2.00000
     74      -6.5628      2.00000
     75      -6.4225      2.00000
     76      -6.3954      2.00000
     77      -6.3060      2.00000
     78      -6.2467      2.00000
     79      -6.2125      2.00000
     80      -6.1388      2.00000
     81      -5.9828      2.00000
     82      -5.8488      2.00000
     83      -5.8426      2.00000
     84      -5.7270      2.00000
     85      -5.6901      2.00000
     86      -5.6158      2.00000
     87      -5.5823      2.00000
     88      -5.5566      2.00000
     89      -5.5081      2.00000
     90      -5.4914      2.00000
     91      -5.4290      2.00000
     92      -5.4172      2.00000
     93      -5.1947      2.00000
     94      -5.1612      2.00000
     95      -5.1485      2.00000
     96      -5.0745      2.00000
     97      -4.8649      2.00000
     98      -4.8113      2.00000
     99      -4.7857      2.00000
    100      -4.6899      2.00000
    101      -4.6794      2.00000
    102      -4.6265      2.00000
    103      -4.6241      2.00000
    104      -4.5685      2.00000
    105      -4.5651      2.00000
    106      -4.5116      2.00000
    107      -4.4949      2.00000
    108      -4.4375      2.00000
    109      -4.2507      2.00000
    110      -4.2290      2.00000
    111      -4.1596      2.00000
    112      -4.1435      2.00000
    113      -4.1035      2.00000
    114      -4.0448      2.00000
    115      -4.0238      2.00000
    116      -3.9783      2.00000
    117      -3.6307      2.00000
    118      -3.2887      2.00000
    119      -3.2717      2.00000
    120      -3.1072      2.00000
    121      -2.6449      2.00000
    122      -2.6422      2.00000
    123      -2.5922      2.00000
    124      -2.5399      2.00000
    125      -2.4782      2.00000
    126      -2.4320      2.00000
    127      -2.3998      2.00000
    128      -2.3959      2.00000
    129      -2.3099      2.00000
    130      -2.2704      2.00000
    131      -2.2414      2.00000
    132      -2.2004      2.00000
    133      -2.1937      2.00000
    134      -2.1641      2.00000
    135      -2.1447      2.00000
    136      -2.1197      2.00000
    137      -2.0770      2.00000
    138      -2.0136      2.00000
    139      -1.9757      2.00000
    140      -1.8603      2.00000
    141      -1.8551      2.00000
    142      -1.7261      2.00000
    143      -1.6656      2.00000
    144      -1.6595      2.00000
    145      -1.3650      2.00000
    146      -1.2947      2.00000
    147      -1.2866      2.00000
    148      -1.2710      2.00000
    149      -1.1886      2.00000
    150      -1.1813      2.00000
    151      -1.0934      2.00000
    152      -1.0400      2.00001
    153      -0.9932      2.00011
    154      -0.9058      2.00727
    155      -0.8508      2.03945
    156      -0.8223      2.06435
    157       3.6026      0.00000
    158       3.6735      0.00000
    159       3.7484      0.00000
    160       3.8152      0.00000
    161       3.8481      0.00000
    162       3.8714      0.00000
    163       3.9510      0.00000
    164       3.9862      0.00000
    165       4.0917      0.00000
    166       4.1528      0.00000
    167       4.2196      0.00000
    168       4.3335      0.00000
    169       4.8234      0.00000
    170       5.2872      0.00000
    171       5.2950      0.00000
    172       5.6499      0.00000
    173       6.0301      0.00000
    174       6.0920      0.00000
    175       6.2623      0.00000
    176       6.3020      0.00000
    177       6.5867      0.00000
    178       6.6042      0.00000
    179       6.7462      0.00000
    180       6.8537      0.00000
    181       6.9324      0.00000
    182       7.0516      0.00000
    183       7.1402      0.00000
    184       7.2955      0.00000
    185       7.4434      0.00000
    186       7.5848      0.00000
    187       7.6264      0.00000
    188       7.8730      0.00000
    189       7.9656      0.00000
    190       7.9949      0.00000
    191       8.1630      0.00000
    192       8.1969      0.00000
    193       8.3450      0.00000
    194       8.4215      0.00000
    195       8.4658      0.00000
    196       8.5280      0.00000
    197       8.6287      0.00000
    198       8.7018      0.00000
    199       8.7917      0.00000
    200       8.9027      0.00000
    201       9.0016      0.00000
    202       9.1241      0.00000
    203       9.1624      0.00000
    204       9.2238      0.00000
    205       9.2470      0.00000
    206       9.2987      0.00000
    207       9.3244      0.00000
    208       9.5390      0.00000
    209       9.6538      0.00000
    210       9.7175      0.00000
    211       9.9633      0.00000
    212      10.0208      0.00000
    213      10.0677      0.00000
    214      10.0992      0.00000
    215      10.1432      0.00000
    216      10.1594      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0390      2.00000
      2     -22.0119      2.00000
      3     -21.9328      2.00000
      4     -21.9312      2.00000
      5     -21.9003      2.00000
      6     -21.8938      2.00000
      7     -21.8302      2.00000
      8     -21.8237      2.00000
      9     -21.8066      2.00000
     10     -21.7993      2.00000
     11     -21.7888      2.00000
     12     -21.7740      2.00000
     13     -20.0395      2.00000
     14     -20.0347      2.00000
     15     -20.0321      2.00000
     16     -20.0316      2.00000
     17     -19.8132      2.00000
     18     -19.7783      2.00000
     19     -19.6553      2.00000
     20     -19.6464      2.00000
     21     -19.6374      2.00000
     22     -19.6328      2.00000
     23     -19.5344      2.00000
     24     -19.5315      2.00000
     25     -19.4985      2.00000
     26     -19.4781      2.00000
     27     -19.4731      2.00000
     28     -19.4712      2.00000
     29     -14.4683      2.00000
     30     -14.4664      2.00000
     31     -14.4638      2.00000
     32     -14.4626      2.00000
     33      -9.8454      2.00000
     34      -9.7946      2.00000
     35      -9.7738      2.00000
     36      -9.7061      2.00000
     37      -9.6743      2.00000
     38      -9.6385      2.00000
     39      -9.5736      2.00000
     40      -9.5266      2.00000
     41      -9.4223      2.00000
     42      -9.2922      2.00000
     43      -9.2448      2.00000
     44      -9.2044      2.00000
     45      -8.7078      2.00000
     46      -8.6973      2.00000
     47      -8.5787      2.00000
     48      -8.5751      2.00000
     49      -8.4451      2.00000
     50      -8.4293      2.00000
     51      -8.2647      2.00000
     52      -8.2583      2.00000
     53      -8.2118      2.00000
     54      -8.1840      2.00000
     55      -8.0541      2.00000
     56      -7.9379      2.00000
     57      -7.5539      2.00000
     58      -7.5177      2.00000
     59      -7.4883      2.00000
     60      -7.4615      2.00000
     61      -7.4227      2.00000
     62      -7.3793      2.00000
     63      -7.3589      2.00000
     64      -7.3422      2.00000
     65      -7.1012      2.00000
     66      -7.0976      2.00000
     67      -7.0708      2.00000
     68      -7.0370      2.00000
     69      -6.7311      2.00000
     70      -6.6750      2.00000
     71      -6.6706      2.00000
     72      -6.6218      2.00000
     73      -6.5950      2.00000
     74      -6.5833      2.00000
     75      -6.4889      2.00000
     76      -6.4868      2.00000
     77      -6.3050      2.00000
     78      -6.3008      2.00000
     79      -6.2250      2.00000
     80      -6.2184      2.00000
     81      -6.0019      2.00000
     82      -5.9203      2.00000
     83      -5.7781      2.00000
     84      -5.7512      2.00000
     85      -5.6539      2.00000
     86      -5.5925      2.00000
     87      -5.5794      2.00000
     88      -5.5470      2.00000
     89      -5.5109      2.00000
     90      -5.4606      2.00000
     91      -5.4117      2.00000
     92      -5.3728      2.00000
     93      -5.2124      2.00000
     94      -5.1964      2.00000
     95      -5.1000      2.00000
     96      -5.0975      2.00000
     97      -4.8520      2.00000
     98      -4.8306      2.00000
     99      -4.7711      2.00000
    100      -4.7233      2.00000
    101      -4.6761      2.00000
    102      -4.6628      2.00000
    103      -4.6124      2.00000
    104      -4.5614      2.00000
    105      -4.5480      2.00000
    106      -4.5124      2.00000
    107      -4.4852      2.00000
    108      -4.4491      2.00000
    109      -4.2617      2.00000
    110      -4.2408      2.00000
    111      -4.2063      2.00000
    112      -4.2027      2.00000
    113      -4.1598      2.00000
    114      -4.0604      2.00000
    115      -4.0584      2.00000
    116      -4.0022      2.00000
    117      -3.4908      2.00000
    118      -3.2130      2.00000
    119      -3.0639      2.00000
    120      -2.9919      2.00000
    121      -2.6186      2.00000
    122      -2.6128      2.00000
    123      -2.5436      2.00000
    124      -2.5338      2.00000
    125      -2.4468      2.00000
    126      -2.4230      2.00000
    127      -2.4095      2.00000
    128      -2.3029      2.00000
    129      -2.3022      2.00000
    130      -2.2636      2.00000
    131      -2.2498      2.00000
    132      -2.1938      2.00000
    133      -2.1838      2.00000
    134      -2.1644      2.00000
    135      -2.1169      2.00000
    136      -2.1050      2.00000
    137      -2.0174      2.00000
    138      -2.0170      2.00000
    139      -1.9466      2.00000
    140      -1.9214      2.00000
    141      -1.8357      2.00000
    142      -1.8179      2.00000
    143      -1.7748      2.00000
    144      -1.7221      2.00000
    145      -1.4774      2.00000
    146      -1.4480      2.00000
    147      -1.2750      2.00000
    148      -1.2680      2.00000
    149      -1.1788      2.00000
    150      -1.1471      2.00000
    151      -1.0658      2.00000
    152      -1.0289      2.00001
    153      -1.0073      2.00005
    154      -0.8855      2.01496
    155      -0.8645      2.02801
    156      -0.8233      2.06365
    157       3.5484      0.00000
    158       3.5730      0.00000
    159       3.7214      0.00000
    160       3.7605      0.00000
    161       3.8020      0.00000
    162       3.8603      0.00000
    163       3.9230      0.00000
    164       3.9592      0.00000
    165       4.1972      0.00000
    166       4.2070      0.00000
    167       4.2896      0.00000
    168       4.3674      0.00000
    169       4.9107      0.00000
    170       5.3496      0.00000
    171       5.5834      0.00000
    172       5.7691      0.00000
    173       6.0293      0.00000
    174       6.1443      0.00000
    175       6.1577      0.00000
    176       6.3180      0.00000
    177       6.3359      0.00000
    178       6.4102      0.00000
    179       6.5735      0.00000
    180       6.7098      0.00000
    181       6.9486      0.00000
    182       6.9760      0.00000
    183       7.1239      0.00000
    184       7.1962      0.00000
    185       7.6627      0.00000
    186       7.6809      0.00000
    187       7.8121      0.00000
    188       7.9206      0.00000
    189       7.9337      0.00000
    190       8.0560      0.00000
    191       8.0905      0.00000
    192       8.1273      0.00000
    193       8.2232      0.00000
    194       8.2396      0.00000
    195       8.3938      0.00000
    196       8.5071      0.00000
    197       8.5414      0.00000
    198       8.6679      0.00000
    199       8.8127      0.00000
    200       8.8990      0.00000
    201       8.9010      0.00000
    202       9.0839      0.00000
    203       9.1817      0.00000
    204       9.2051      0.00000
    205       9.2542      0.00000
    206       9.4721      0.00000
    207       9.5547      0.00000
    208       9.6830      0.00000
    209       9.7506      0.00000
    210       9.8044      0.00000
    211       9.8845      0.00000
    212       9.9220      0.00000
    213       9.9909      0.00000
    214      10.0896      0.00000
    215      10.1244      0.00000
    216      10.2174      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9659      2.00000
      4     -21.9526      2.00000
      5     -21.8780      2.00000
      6     -21.8762      2.00000
      7     -21.8428      2.00000
      8     -21.8353      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7854      2.00000
     12     -21.7757      2.00000
     13     -20.0389      2.00000
     14     -20.0341      2.00000
     15     -20.0325      2.00000
     16     -20.0315      2.00000
     17     -19.7782      2.00000
     18     -19.7495      2.00000
     19     -19.6998      2.00000
     20     -19.6829      2.00000
     21     -19.6027      2.00000
     22     -19.6014      2.00000
     23     -19.5477      2.00000
     24     -19.5449      2.00000
     25     -19.5060      2.00000
     26     -19.5009      2.00000
     27     -19.4686      2.00000
     28     -19.4642      2.00000
     29     -14.4675      2.00000
     30     -14.4654      2.00000
     31     -14.4643      2.00000
     32     -14.4633      2.00000
     33      -9.8358      2.00000
     34      -9.8054      2.00000
     35      -9.7554      2.00000
     36      -9.7155      2.00000
     37      -9.6379      2.00000
     38      -9.6272      2.00000
     39      -9.5853      2.00000
     40      -9.5591      2.00000
     41      -9.3849      2.00000
     42      -9.2987      2.00000
     43      -9.2659      2.00000
     44      -9.2208      2.00000
     45      -8.7177      2.00000
     46      -8.7075      2.00000
     47      -8.5846      2.00000
     48      -8.5773      2.00000
     49      -8.4115      2.00000
     50      -8.3599      2.00000
     51      -8.3025      2.00000
     52      -8.2777      2.00000
     53      -8.2108      2.00000
     54      -8.1347      2.00000
     55      -8.1135      2.00000
     56      -7.9867      2.00000
     57      -7.5385      2.00000
     58      -7.5191      2.00000
     59      -7.4922      2.00000
     60      -7.4697      2.00000
     61      -7.3987      2.00000
     62      -7.3755      2.00000
     63      -7.3631      2.00000
     64      -7.3442      2.00000
     65      -7.0974      2.00000
     66      -7.0872      2.00000
     67      -7.0754      2.00000
     68      -7.0464      2.00000
     69      -6.7521      2.00000
     70      -6.6878      2.00000
     71      -6.6776      2.00000
     72      -6.6445      2.00000
     73      -6.5740      2.00000
     74      -6.5547      2.00000
     75      -6.4768      2.00000
     76      -6.4296      2.00000
     77      -6.3226      2.00000
     78      -6.3089      2.00000
     79      -6.2452      2.00000
     80      -6.2018      2.00000
     81      -5.9884      2.00000
     82      -5.9265      2.00000
     83      -5.8108      2.00000
     84      -5.7787      2.00000
     85      -5.6412      2.00000
     86      -5.6082      2.00000
     87      -5.5738      2.00000
     88      -5.5396      2.00000
     89      -5.5032      2.00000
     90      -5.4849      2.00000
     91      -5.4170      2.00000
     92      -5.3655      2.00000
     93      -5.2237      2.00000
     94      -5.1641      2.00000
     95      -5.1191      2.00000
     96      -5.1046      2.00000
     97      -4.8880      2.00000
     98      -4.8299      2.00000
     99      -4.7762      2.00000
    100      -4.7383      2.00000
    101      -4.6967      2.00000
    102      -4.6693      2.00000
    103      -4.6252      2.00000
    104      -4.6129      2.00000
    105      -4.5835      2.00000
    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4261      2.00000
    109      -4.2659      2.00000
    110      -4.2483      2.00000
    111      -4.2409      2.00000
    112      -4.2168      2.00000
    113      -4.1150      2.00000
    114      -4.0409      2.00000
    115      -4.0113      2.00000
    116      -3.8818      2.00000
    117      -3.3344      2.00000
    118      -3.1312      2.00000
    119      -2.9353      2.00000
    120      -2.8810      2.00000
    121      -2.8043      2.00000
    122      -2.7641      2.00000
    123      -2.6224      2.00000
    124      -2.5358      2.00000
    125      -2.4784      2.00000
    126      -2.4233      2.00000
    127      -2.3659      2.00000
    128      -2.3338      2.00000
    129      -2.2977      2.00000
    130      -2.2732      2.00000
    131      -2.2438      2.00000
    132      -2.2123      2.00000
    133      -2.1745      2.00000
    134      -2.1128      2.00000
    135      -2.0782      2.00000
    136      -2.0487      2.00000
    137      -2.0134      2.00000
    138      -1.9910      2.00000
    139      -1.9612      2.00000
    140      -1.9287      2.00000
    141      -1.8618      2.00000
    142      -1.8004      2.00000
    143      -1.7552      2.00000
    144      -1.7389      2.00000
    145      -1.4830      2.00000
    146      -1.4492      2.00000
    147      -1.3477      2.00000
    148      -1.2898      2.00000
    149      -1.2342      2.00000
    150      -1.1692      2.00000
    151      -1.1341      2.00000
    152      -1.1054      2.00000
    153      -0.9586      2.00070
    154      -0.8922      2.01190
    155      -0.8306      2.05776
    156      -0.7748      2.02746
    157       3.5957      0.00000
    158       3.6406      0.00000
    159       3.7016      0.00000
    160       3.7620      0.00000
    161       3.8260      0.00000
    162       3.8756      0.00000
    163       3.9048      0.00000
    164       3.9478      0.00000
    165       4.1309      0.00000
    166       4.2149      0.00000
    167       4.2623      0.00000
    168       4.3310      0.00000
    169       5.0680      0.00000
    170       5.4361      0.00000
    171       5.5037      0.00000
    172       5.7117      0.00000
    173       5.8478      0.00000
    174       5.9907      0.00000
    175       6.0471      0.00000
    176       6.1662      0.00000
    177       6.3459      0.00000
    178       6.3974      0.00000
    179       6.4606      0.00000
    180       6.6042      0.00000
    181       7.0560      0.00000
    182       7.1062      0.00000
    183       7.2680      0.00000
    184       7.3399      0.00000
    185       7.6648      0.00000
    186       7.7635      0.00000
    187       7.8542      0.00000
    188       7.9515      0.00000
    189       8.0371      0.00000
    190       8.0685      0.00000
    191       8.1397      0.00000
    192       8.2212      0.00000
    193       8.3415      0.00000
    194       8.3685      0.00000
    195       8.4291      0.00000
    196       8.4794      0.00000
    197       8.6136      0.00000
    198       8.6655      0.00000
    199       8.8268      0.00000
    200       8.9435      0.00000
    201       9.0516      0.00000
    202       9.1143      0.00000
    203       9.1680      0.00000
    204       9.2758      0.00000
    205       9.3041      0.00000
    206       9.4127      0.00000
    207       9.5107      0.00000
    208       9.5724      0.00000
    209       9.6617      0.00000
    210       9.7465      0.00000
    211       9.8148      0.00000
    212       9.8998      0.00000
    213       9.9871      0.00000
    214      10.0333      0.00000
    215      10.1091      0.00000
    216      10.1512      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0434      2.00000
      2     -22.0048      2.00000
      3     -21.9830      2.00000
      4     -21.9605      2.00000
      5     -21.8562      2.00000
      6     -21.8538      2.00000
      7     -21.8362      2.00000
      8     -21.8296      2.00000
      9     -21.8071      2.00000
     10     -21.7997      2.00000
     11     -21.7816      2.00000
     12     -21.7717      2.00000
     13     -20.0413      2.00000
     14     -20.0361      2.00000
     15     -20.0336      2.00000
     16     -20.0319      2.00000
     17     -19.8038      2.00000
     18     -19.7603      2.00000
     19     -19.7130      2.00000
     20     -19.6909      2.00000
     21     -19.5784      2.00000
     22     -19.5607      2.00000
     23     -19.5502      2.00000
     24     -19.5420      2.00000
     25     -19.5153      2.00000
     26     -19.4888      2.00000
     27     -19.4733      2.00000
     28     -19.4718      2.00000
     29     -14.4685      2.00000
     30     -14.4664      2.00000
     31     -14.4640      2.00000
     32     -14.4625      2.00000
     33      -9.9212      2.00000
     34      -9.8912      2.00000
     35      -9.8387      2.00000
     36      -9.8101      2.00000
     37      -9.7194      2.00000
     38      -9.6567      2.00000
     39      -9.6427      2.00000
     40      -9.6180      2.00000
     41      -9.2393      2.00000
     42      -9.1815      2.00000
     43      -9.0573      2.00000
     44      -9.0247      2.00000
     45      -8.6128      2.00000
     46      -8.6033      2.00000
     47      -8.5887      2.00000
     48      -8.5787      2.00000
     49      -8.4776      2.00000
     50      -8.4172      2.00000
     51      -8.3001      2.00000
     52      -8.2594      2.00000
     53      -8.2437      2.00000
     54      -8.1907      2.00000
     55      -8.1111      2.00000
     56      -7.9647      2.00000
     57      -7.5911      2.00000
     58      -7.5272      2.00000
     59      -7.4518      2.00000
     60      -7.4183      2.00000
     61      -7.4179      2.00000
     62      -7.3908      2.00000
     63      -7.3866      2.00000
     64      -7.3548      2.00000
     65      -7.1419      2.00000
     66      -7.1282      2.00000
     67      -7.0782      2.00000
     68      -7.0564      2.00000
     69      -6.7835      2.00000
     70      -6.7303      2.00000
     71      -6.6835      2.00000
     72      -6.6359      2.00000
     73      -6.5884      2.00000
     74      -6.5630      2.00000
     75      -6.4223      2.00000
     76      -6.3957      2.00000
     77      -6.3059      2.00000
     78      -6.2468      2.00000
     79      -6.2126      2.00000
     80      -6.1389      2.00000
     81      -5.9827      2.00000
     82      -5.8487      2.00000
     83      -5.8425      2.00000
     84      -5.7273      2.00000
     85      -5.6902      2.00000
     86      -5.6157      2.00000
     87      -5.5823      2.00000
     88      -5.5566      2.00000
     89      -5.5082      2.00000
     90      -5.4913      2.00000
     91      -5.4289      2.00000
     92      -5.4172      2.00000
     93      -5.1949      2.00000
     94      -5.1611      2.00000
     95      -5.1484      2.00000
     96      -5.0746      2.00000
     97      -4.8651      2.00000
     98      -4.8111      2.00000
     99      -4.7857      2.00000
    100      -4.6900      2.00000
    101      -4.6794      2.00000
    102      -4.6264      2.00000
    103      -4.6242      2.00000
    104      -4.5686      2.00000
    105      -4.5651      2.00000
    106      -4.5115      2.00000
    107      -4.4949      2.00000
    108      -4.4375      2.00000
    109      -4.2507      2.00000
    110      -4.2289      2.00000
    111      -4.1594      2.00000
    112      -4.1436      2.00000
    113      -4.1035      2.00000
    114      -4.0449      2.00000
    115      -4.0238      2.00000
    116      -3.9783      2.00000
    117      -3.6306      2.00000
    118      -3.2887      2.00000
    119      -3.2718      2.00000
    120      -3.1071      2.00000
    121      -2.6446      2.00000
    122      -2.6424      2.00000
    123      -2.5926      2.00000
    124      -2.5396      2.00000
    125      -2.4781      2.00000
    126      -2.4320      2.00000
    127      -2.4000      2.00000
    128      -2.3958      2.00000
    129      -2.3098      2.00000
    130      -2.2706      2.00000
    131      -2.2412      2.00000
    132      -2.2005      2.00000
    133      -2.1936      2.00000
    134      -2.1642      2.00000
    135      -2.1444      2.00000
    136      -2.1200      2.00000
    137      -2.0771      2.00000
    138      -2.0135      2.00000
    139      -1.9756      2.00000
    140      -1.8605      2.00000
    141      -1.8550      2.00000
    142      -1.7262      2.00000
    143      -1.6657      2.00000
    144      -1.6593      2.00000
    145      -1.3649      2.00000
    146      -1.2952      2.00000
    147      -1.2866      2.00000
    148      -1.2714      2.00000
    149      -1.1885      2.00000
    150      -1.1806      2.00000
    151      -1.0929      2.00000
    152      -1.0401      2.00001
    153      -0.9938      2.00010
    154      -0.9059      2.00724
    155      -0.8505      2.03968
    156      -0.8223      2.06434
    157       3.6026      0.00000
    158       3.6734      0.00000
    159       3.7485      0.00000
    160       3.8152      0.00000
    161       3.8480      0.00000
    162       3.8715      0.00000
    163       3.9510      0.00000
    164       3.9861      0.00000
    165       4.0919      0.00000
    166       4.1528      0.00000
    167       4.2195      0.00000
    168       4.3336      0.00000
    169       4.8235      0.00000
    170       5.2871      0.00000
    171       5.2949      0.00000
    172       5.6501      0.00000
    173       6.0306      0.00000
    174       6.0916      0.00000
    175       6.2620      0.00000
    176       6.3021      0.00000
    177       6.5864      0.00000
    178       6.6043      0.00000
    179       6.7465      0.00000
    180       6.8536      0.00000
    181       6.9326      0.00000
    182       7.0520      0.00000
    183       7.1395      0.00000
    184       7.2958      0.00000
    185       7.4433      0.00000
    186       7.5848      0.00000
    187       7.6269      0.00000
    188       7.8719      0.00000
    189       7.9659      0.00000
    190       7.9946      0.00000
    191       8.1632      0.00000
    192       8.1972      0.00000
    193       8.3445      0.00000
    194       8.4213      0.00000
    195       8.4660      0.00000
    196       8.5285      0.00000
    197       8.6295      0.00000
    198       8.7021      0.00000
    199       8.7912      0.00000
    200       8.9024      0.00000
    201       9.0019      0.00000
    202       9.1245      0.00000
    203       9.1622      0.00000
    204       9.2242      0.00000
    205       9.2471      0.00000
    206       9.2976      0.00000
    207       9.3240      0.00000
    208       9.5389      0.00000
    209       9.6528      0.00000
    210       9.7176      0.00000
    211       9.9644      0.00000
    212      10.0212      0.00000
    213      10.0681      0.00000
    214      10.0992      0.00000
    215      10.1431      0.00000
    216      10.1598      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9661      2.00000
      4     -21.9526      2.00000
      5     -21.8780      2.00000
      6     -21.8761      2.00000
      7     -21.8430      2.00000
      8     -21.8352      2.00000
      9     -21.8121      2.00000
     10     -21.8014      2.00000
     11     -21.7852      2.00000
     12     -21.7759      2.00000
     13     -20.0389      2.00000
     14     -20.0344      2.00000
     15     -20.0322      2.00000
     16     -20.0316      2.00000
     17     -19.7783      2.00000
     18     -19.7494      2.00000
     19     -19.7000      2.00000
     20     -19.6827      2.00000
     21     -19.6027      2.00000
     22     -19.6014      2.00000
     23     -19.5476      2.00000
     24     -19.5448      2.00000
     25     -19.5060      2.00000
     26     -19.5010      2.00000
     27     -19.4690      2.00000
     28     -19.4638      2.00000
     29     -14.4675      2.00000
     30     -14.4653      2.00000
     31     -14.4644      2.00000
     32     -14.4633      2.00000
     33      -9.8358      2.00000
     34      -9.8053      2.00000
     35      -9.7554      2.00000
     36      -9.7156      2.00000
     37      -9.6382      2.00000
     38      -9.6268      2.00000
     39      -9.5852      2.00000
     40      -9.5593      2.00000
     41      -9.3849      2.00000
     42      -9.2987      2.00000
     43      -9.2660      2.00000
     44      -9.2207      2.00000
     45      -8.7190      2.00000
     46      -8.7061      2.00000
     47      -8.5856      2.00000
     48      -8.5761      2.00000
     49      -8.4114      2.00000
     50      -8.3603      2.00000
     51      -8.3025      2.00000
     52      -8.2774      2.00000
     53      -8.2107      2.00000
     54      -8.1347      2.00000
     55      -8.1136      2.00000
     56      -7.9869      2.00000
     57      -7.5379      2.00000
     58      -7.5194      2.00000
     59      -7.4925      2.00000
     60      -7.4693      2.00000
     61      -7.3981      2.00000
     62      -7.3760      2.00000
     63      -7.3630      2.00000
     64      -7.3446      2.00000
     65      -7.0973      2.00000
     66      -7.0903      2.00000
     67      -7.0722      2.00000
     68      -7.0466      2.00000
     69      -6.7519      2.00000
     70      -6.6885      2.00000
     71      -6.6772      2.00000
     72      -6.6445      2.00000
     73      -6.5742      2.00000
     74      -6.5545      2.00000
     75      -6.4768      2.00000
     76      -6.4298      2.00000
     77      -6.3225      2.00000
     78      -6.3091      2.00000
     79      -6.2450      2.00000
     80      -6.2017      2.00000
     81      -5.9883      2.00000
     82      -5.9264      2.00000
     83      -5.8112      2.00000
     84      -5.7782      2.00000
     85      -5.6412      2.00000
     86      -5.6083      2.00000
     87      -5.5738      2.00000
     88      -5.5396      2.00000
     89      -5.5033      2.00000
     90      -5.4847      2.00000
     91      -5.4170      2.00000
     92      -5.3655      2.00000
     93      -5.2237      2.00000
     94      -5.1641      2.00000
     95      -5.1189      2.00000
     96      -5.1049      2.00000
     97      -4.8882      2.00000
     98      -4.8298      2.00000
     99      -4.7762      2.00000
    100      -4.7385      2.00000
    101      -4.6966      2.00000
    102      -4.6692      2.00000
    103      -4.6253      2.00000
    104      -4.6128      2.00000
    105      -4.5835      2.00000
    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4262      2.00000
    109      -4.2659      2.00000
    110      -4.2482      2.00000
    111      -4.2410      2.00000
    112      -4.2165      2.00000
    113      -4.1152      2.00000
    114      -4.0408      2.00000
    115      -4.0112      2.00000
    116      -3.8817      2.00000
    117      -3.3345      2.00000
    118      -3.1311      2.00000
    119      -2.9352      2.00000
    120      -2.8809      2.00000
    121      -2.8042      2.00000
    122      -2.7642      2.00000
    123      -2.6224      2.00000
    124      -2.5358      2.00000
    125      -2.4784      2.00000
    126      -2.4233      2.00000
    127      -2.3660      2.00000
    128      -2.3337      2.00000
    129      -2.2977      2.00000
    130      -2.2733      2.00000
    131      -2.2436      2.00000
    132      -2.2127      2.00000
    133      -2.1746      2.00000
    134      -2.1129      2.00000
    135      -2.0785      2.00000
    136      -2.0486      2.00000
    137      -2.0133      2.00000
    138      -1.9913      2.00000
    139      -1.9609      2.00000
    140      -1.9285      2.00000
    141      -1.8614      2.00000
    142      -1.8005      2.00000
    143      -1.7549      2.00000
    144      -1.7390      2.00000
    145      -1.4836      2.00000
    146      -1.4484      2.00000
    147      -1.3484      2.00000
    148      -1.2881      2.00000
    149      -1.2339      2.00000
    150      -1.1709      2.00000
    151      -1.1345      2.00000
    152      -1.1067      2.00000
    153      -0.9557      2.00081
    154      -0.8937      2.01132
    155      -0.8306      2.05782
    156      -0.7748      2.02750
    157       3.5955      0.00000
    158       3.6408      0.00000
    159       3.7019      0.00000
    160       3.7619      0.00000
    161       3.8256      0.00000
    162       3.8758      0.00000
    163       3.9050      0.00000
    164       3.9478      0.00000
    165       4.1307      0.00000
    166       4.2150      0.00000
    167       4.2624      0.00000
    168       4.3309      0.00000
    169       5.0681      0.00000
    170       5.4358      0.00000
    171       5.5035      0.00000
    172       5.7122      0.00000
    173       5.8475      0.00000
    174       5.9910      0.00000
    175       6.0466      0.00000
    176       6.1670      0.00000
    177       6.3456      0.00000
    178       6.3971      0.00000
    179       6.4612      0.00000
    180       6.6032      0.00000
    181       7.0556      0.00000
    182       7.1065      0.00000
    183       7.2682      0.00000
    184       7.3401      0.00000
    185       7.6653      0.00000
    186       7.7641      0.00000
    187       7.8533      0.00000
    188       7.9503      0.00000
    189       8.0368      0.00000
    190       8.0701      0.00000
    191       8.1395      0.00000
    192       8.2212      0.00000
    193       8.3411      0.00000
    194       8.3693      0.00000
    195       8.4289      0.00000
    196       8.4791      0.00000
    197       8.6134      0.00000
    198       8.6658      0.00000
    199       8.8264      0.00000
    200       8.9438      0.00000
    201       9.0518      0.00000
    202       9.1142      0.00000
    203       9.1682      0.00000
    204       9.2754      0.00000
    205       9.3039      0.00000
    206       9.4126      0.00000
    207       9.5116      0.00000
    208       9.5729      0.00000
    209       9.6610      0.00000
    210       9.7464      0.00000
    211       9.8149      0.00000
    212       9.8999      0.00000
    213       9.9864      0.00000
    214      10.0340      0.00000
    215      10.1084      0.00000
    216      10.1511      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0390      2.00000
      2     -22.0119      2.00000
      3     -21.9328      2.00000
      4     -21.9312      2.00000
      5     -21.9006      2.00000
      6     -21.8935      2.00000
      7     -21.8293      2.00000
      8     -21.8243      2.00000
      9     -21.8073      2.00000
     10     -21.7990      2.00000
     11     -21.7888      2.00000
     12     -21.7740      2.00000
     13     -20.0396      2.00000
     14     -20.0342      2.00000
     15     -20.0324      2.00000
     16     -20.0315      2.00000
     17     -19.8132      2.00000
     18     -19.7782      2.00000
     19     -19.6555      2.00000
     20     -19.6463      2.00000
     21     -19.6376      2.00000
     22     -19.6326      2.00000
     23     -19.5348      2.00000
     24     -19.5306      2.00000
     25     -19.4991      2.00000
     26     -19.4780      2.00000
     27     -19.4731      2.00000
     28     -19.4711      2.00000
     29     -14.4683      2.00000
     30     -14.4665      2.00000
     31     -14.4638      2.00000
     32     -14.4626      2.00000
     33      -9.8452      2.00000
     34      -9.7948      2.00000
     35      -9.7742      2.00000
     36      -9.7058      2.00000
     37      -9.6744      2.00000
     38      -9.6380      2.00000
     39      -9.5739      2.00000
     40      -9.5266      2.00000
     41      -9.4222      2.00000
     42      -9.2924      2.00000
     43      -9.2450      2.00000
     44      -9.2041      2.00000
     45      -8.7077      2.00000
     46      -8.6972      2.00000
     47      -8.5789      2.00000
     48      -8.5753      2.00000
     49      -8.4449      2.00000
     50      -8.4292      2.00000
     51      -8.2641      2.00000
     52      -8.2587      2.00000
     53      -8.2122      2.00000
     54      -8.1838      2.00000
     55      -8.0539      2.00000
     56      -7.9380      2.00000
     57      -7.5537      2.00000
     58      -7.5179      2.00000
     59      -7.4886      2.00000
     60      -7.4615      2.00000
     61      -7.4227      2.00000
     62      -7.3789      2.00000
     63      -7.3587      2.00000
     64      -7.3423      2.00000
     65      -7.1005      2.00000
     66      -7.0976      2.00000
     67      -7.0725      2.00000
     68      -7.0361      2.00000
     69      -6.7313      2.00000
     70      -6.6748      2.00000
     71      -6.6706      2.00000
     72      -6.6217      2.00000
     73      -6.5949      2.00000
     74      -6.5833      2.00000
     75      -6.4893      2.00000
     76      -6.4870      2.00000
     77      -6.3047      2.00000
     78      -6.3006      2.00000
     79      -6.2250      2.00000
     80      -6.2185      2.00000
     81      -6.0020      2.00000
     82      -5.9202      2.00000
     83      -5.7782      2.00000
     84      -5.7513      2.00000
     85      -5.6536      2.00000
     86      -5.5925      2.00000
     87      -5.5796      2.00000
     88      -5.5471      2.00000
     89      -5.5109      2.00000
     90      -5.4606      2.00000
     91      -5.4115      2.00000
     92      -5.3729      2.00000
     93      -5.2122      2.00000
     94      -5.1965      2.00000
     95      -5.0999      2.00000
     96      -5.0976      2.00000
     97      -4.8520      2.00000
     98      -4.8306      2.00000
     99      -4.7711      2.00000
    100      -4.7234      2.00000
    101      -4.6761      2.00000
    102      -4.6627      2.00000
    103      -4.6123      2.00000
    104      -4.5614      2.00000
    105      -4.5479      2.00000
    106      -4.5124      2.00000
    107      -4.4852      2.00000
    108      -4.4492      2.00000
    109      -4.2618      2.00000
    110      -4.2406      2.00000
    111      -4.2061      2.00000
    112      -4.2028      2.00000
    113      -4.1599      2.00000
    114      -4.0604      2.00000
    115      -4.0584      2.00000
    116      -4.0023      2.00000
    117      -3.4910      2.00000
    118      -3.2128      2.00000
    119      -3.0640      2.00000
    120      -2.9919      2.00000
    121      -2.6186      2.00000
    122      -2.6128      2.00000
    123      -2.5435      2.00000
    124      -2.5338      2.00000
    125      -2.4468      2.00000
    126      -2.4231      2.00000
    127      -2.4094      2.00000
    128      -2.3029      2.00000
    129      -2.3021      2.00000
    130      -2.2639      2.00000
    131      -2.2497      2.00000
    132      -2.1938      2.00000
    133      -2.1836      2.00000
    134      -2.1644      2.00000
    135      -2.1169      2.00000
    136      -2.1049      2.00000
    137      -2.0173      2.00000
    138      -2.0169      2.00000
    139      -1.9467      2.00000
    140      -1.9215      2.00000
    141      -1.8355      2.00000
    142      -1.8180      2.00000
    143      -1.7750      2.00000
    144      -1.7220      2.00000
    145      -1.4774      2.00000
    146      -1.4485      2.00000
    147      -1.2756      2.00000
    148      -1.2677      2.00000
    149      -1.1794      2.00000
    150      -1.1455      2.00000
    151      -1.0654      2.00000
    152      -1.0292      2.00001
    153      -1.0079      2.00004
    154      -0.8856      2.01489
    155      -0.8640      2.02841
    156      -0.8236      2.06340
    157       3.5485      0.00000
    158       3.5729      0.00000
    159       3.7215      0.00000
    160       3.7604      0.00000
    161       3.8019      0.00000
    162       3.8604      0.00000
    163       3.9232      0.00000
    164       3.9591      0.00000
    165       4.1969      0.00000
    166       4.2071      0.00000
    167       4.2896      0.00000
    168       4.3675      0.00000
    169       4.9107      0.00000
    170       5.3497      0.00000
    171       5.5835      0.00000
    172       5.7691      0.00000
    173       6.0287      0.00000
    174       6.1446      0.00000
    175       6.1575      0.00000
    176       6.3172      0.00000
    177       6.3365      0.00000
    178       6.4103      0.00000
    179       6.5736      0.00000
    180       6.7108      0.00000
    181       6.9488      0.00000
    182       6.9754      0.00000
    183       7.1233      0.00000
    184       7.1964      0.00000
    185       7.6628      0.00000
    186       7.6816      0.00000
    187       7.8117      0.00000
    188       7.9205      0.00000
    189       7.9320      0.00000
    190       8.0562      0.00000
    191       8.0917      0.00000
    192       8.1281      0.00000
    193       8.2229      0.00000
    194       8.2396      0.00000
    195       8.3936      0.00000
    196       8.5057      0.00000
    197       8.5413      0.00000
    198       8.6678      0.00000
    199       8.8131      0.00000
    200       8.8995      0.00000
    201       8.9021      0.00000
    202       9.0842      0.00000
    203       9.1812      0.00000
    204       9.2054      0.00000
    205       9.2534      0.00000
    206       9.4728      0.00000
    207       9.5543      0.00000
    208       9.6828      0.00000
    209       9.7510      0.00000
    210       9.8041      0.00000
    211       9.8843      0.00000
    212       9.9218      0.00000
    213       9.9915      0.00000
    214      10.0895      0.00000
    215      10.1243      0.00000
    216      10.2170      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9662      2.00000
      4     -21.9525      2.00000
      5     -21.8782      2.00000
      6     -21.8761      2.00000
      7     -21.8424      2.00000
      8     -21.8357      2.00000
      9     -21.8123      2.00000
     10     -21.8014      2.00000
     11     -21.7851      2.00000
     12     -21.7760      2.00000
     13     -20.0390      2.00000
     14     -20.0339      2.00000
     15     -20.0324      2.00000
     16     -20.0318      2.00000
     17     -19.7783      2.00000
     18     -19.7493      2.00000
     19     -19.7001      2.00000
     20     -19.6827      2.00000
     21     -19.6025      2.00000
     22     -19.6017      2.00000
     23     -19.5470      2.00000
     24     -19.5453      2.00000
     25     -19.5064      2.00000
     26     -19.5007      2.00000
     27     -19.4689      2.00000
     28     -19.4638      2.00000
     29     -14.4675      2.00000
     30     -14.4654      2.00000
     31     -14.4643      2.00000
     32     -14.4633      2.00000
     33      -9.8353      2.00000
     34      -9.8057      2.00000
     35      -9.7560      2.00000
     36      -9.7152      2.00000
     37      -9.6381      2.00000
     38      -9.6264      2.00000
     39      -9.5854      2.00000
     40      -9.5594      2.00000
     41      -9.3849      2.00000
     42      -9.2989      2.00000
     43      -9.2662      2.00000
     44      -9.2204      2.00000
     45      -8.7189      2.00000
     46      -8.7061      2.00000
     47      -8.5858      2.00000
     48      -8.5761      2.00000
     49      -8.4114      2.00000
     50      -8.3602      2.00000
     51      -8.3027      2.00000
     52      -8.2771      2.00000
     53      -8.2106      2.00000
     54      -8.1353      2.00000
     55      -8.1133      2.00000
     56      -7.9868      2.00000
     57      -7.5380      2.00000
     58      -7.5193      2.00000
     59      -7.4927      2.00000
     60      -7.4694      2.00000
     61      -7.3985      2.00000
     62      -7.3753      2.00000
     63      -7.3633      2.00000
     64      -7.3444      2.00000
     65      -7.0949      2.00000
     66      -7.0903      2.00000
     67      -7.0755      2.00000
     68      -7.0456      2.00000
     69      -6.7523      2.00000
     70      -6.6881      2.00000
     71      -6.6777      2.00000
     72      -6.6445      2.00000
     73      -6.5744      2.00000
     74      -6.5543      2.00000
     75      -6.4765      2.00000
     76      -6.4299      2.00000
     77      -6.3226      2.00000
     78      -6.3090      2.00000
     79      -6.2448      2.00000
     80      -6.2019      2.00000
     81      -5.9885      2.00000
     82      -5.9263      2.00000
     83      -5.8112      2.00000
     84      -5.7783      2.00000
     85      -5.6411      2.00000
     86      -5.6083      2.00000
     87      -5.5736      2.00000
     88      -5.5395      2.00000
     89      -5.5034      2.00000
     90      -5.4849      2.00000
     91      -5.4171      2.00000
     92      -5.3653      2.00000
     93      -5.2238      2.00000
     94      -5.1641      2.00000
     95      -5.1191      2.00000
     96      -5.1048      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7761      2.00000
    100      -4.7385      2.00000
    101      -4.6966      2.00000
    102      -4.6692      2.00000
    103      -4.6252      2.00000
    104      -4.6128      2.00000
    105      -4.5835      2.00000
    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4262      2.00000
    109      -4.2660      2.00000
    110      -4.2482      2.00000
    111      -4.2408      2.00000
    112      -4.2165      2.00000
    113      -4.1153      2.00000
    114      -4.0408      2.00000
    115      -4.0112      2.00000
    116      -3.8818      2.00000
    117      -3.3345      2.00000
    118      -3.1311      2.00000
    119      -2.9352      2.00000
    120      -2.8809      2.00000
    121      -2.8044      2.00000
    122      -2.7640      2.00000
    123      -2.6224      2.00000
    124      -2.5359      2.00000
    125      -2.4783      2.00000
    126      -2.4232      2.00000
    127      -2.3661      2.00000
    128      -2.3339      2.00000
    129      -2.2978      2.00000
    130      -2.2732      2.00000
    131      -2.2435      2.00000
    132      -2.2123      2.00000
    133      -2.1748      2.00000
    134      -2.1129      2.00000
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    136      -2.0488      2.00000
    137      -2.0133      2.00000
    138      -1.9909      2.00000
    139      -1.9612      2.00000
    140      -1.9285      2.00000
    141      -1.8613      2.00000
    142      -1.8007      2.00000
    143      -1.7549      2.00000
    144      -1.7389      2.00000
    145      -1.4836      2.00000
    146      -1.4490      2.00000
    147      -1.3480      2.00000
    148      -1.2883      2.00000
    149      -1.2337      2.00000
    150      -1.1694      2.00000
    151      -1.1361      2.00000
    152      -1.1066      2.00000
    153      -0.9558      2.00081
    154      -0.8928      2.01169
    155      -0.8308      2.05760
    156      -0.7751      2.02853
    157       3.5955      0.00000
    158       3.6408      0.00000
    159       3.7019      0.00000
    160       3.7618      0.00000
    161       3.8256      0.00000
    162       3.8758      0.00000
    163       3.9048      0.00000
    164       3.9480      0.00000
    165       4.1308      0.00000
    166       4.2145      0.00000
    167       4.2626      0.00000
    168       4.3310      0.00000
    169       5.0681      0.00000
    170       5.4357      0.00000
    171       5.5036      0.00000
    172       5.7125      0.00000
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    174       5.9916      0.00000
    175       6.0462      0.00000
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    177       6.3457      0.00000
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    180       6.6044      0.00000
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    183       7.2684      0.00000
    184       7.3398      0.00000
    185       7.6647      0.00000
    186       7.7637      0.00000
    187       7.8532      0.00000
    188       7.9519      0.00000
    189       8.0361      0.00000
    190       8.0702      0.00000
    191       8.1407      0.00000
    192       8.2210      0.00000
    193       8.3412      0.00000
    194       8.3694      0.00000
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    196       8.4789      0.00000
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    200       8.9433      0.00000
    201       9.0515      0.00000
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    203       9.1679      0.00000
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    206       9.4125      0.00000
    207       9.5113      0.00000
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    209       9.6626      0.00000
    210       9.7466      0.00000
    211       9.8146      0.00000
    212       9.8995      0.00000
    213       9.9867      0.00000
    214      10.0337      0.00000
    215      10.1088      0.00000
    216      10.1513      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9660      2.00000
      4     -21.9526      2.00000
      5     -21.8784      2.00000
      6     -21.8758      2.00000
      7     -21.8425      2.00000
      8     -21.8355      2.00000
      9     -21.8125      2.00000
     10     -21.8012      2.00000
     11     -21.7853      2.00000
     12     -21.7758      2.00000
     13     -20.0390      2.00000
     14     -20.0339      2.00000
     15     -20.0326      2.00000
     16     -20.0316      2.00000
     17     -19.7783      2.00000
     18     -19.7494      2.00000
     19     -19.7000      2.00000
     20     -19.6828      2.00000
     21     -19.6025      2.00000
     22     -19.6016      2.00000
     23     -19.5471      2.00000
     24     -19.5453      2.00000
     25     -19.5064      2.00000
     26     -19.5006      2.00000
     27     -19.4686      2.00000
     28     -19.4642      2.00000
     29     -14.4675      2.00000
     30     -14.4654      2.00000
     31     -14.4644      2.00000
     32     -14.4633      2.00000
     33      -9.8352      2.00000
     34      -9.8059      2.00000
     35      -9.7560      2.00000
     36      -9.7151      2.00000
     37      -9.6381      2.00000
     38      -9.6263      2.00000
     39      -9.5859      2.00000
     40      -9.5591      2.00000
     41      -9.3848      2.00000
     42      -9.2989      2.00000
     43      -9.2663      2.00000
     44      -9.2203      2.00000
     45      -8.7176      2.00000
     46      -8.7075      2.00000
     47      -8.5844      2.00000
     48      -8.5776      2.00000
     49      -8.4115      2.00000
     50      -8.3597      2.00000
     51      -8.3030      2.00000
     52      -8.2771      2.00000
     53      -8.2112      2.00000
     54      -8.1348      2.00000
     55      -8.1131      2.00000
     56      -7.9868      2.00000
     57      -7.5385      2.00000
     58      -7.5192      2.00000
     59      -7.4926      2.00000
     60      -7.4692      2.00000
     61      -7.3988      2.00000
     62      -7.3755      2.00000
     63      -7.3625      2.00000
     64      -7.3447      2.00000
     65      -7.0965      2.00000
     66      -7.0893      2.00000
     67      -7.0759      2.00000
     68      -7.0447      2.00000
     69      -6.7522      2.00000
     70      -6.6883      2.00000
     71      -6.6775      2.00000
     72      -6.6443      2.00000
     73      -6.5745      2.00000
     74      -6.5541      2.00000
     75      -6.4766      2.00000
     76      -6.4298      2.00000
     77      -6.3222      2.00000
     78      -6.3090      2.00000
     79      -6.2453      2.00000
     80      -6.2018      2.00000
     81      -5.9885      2.00000
     82      -5.9264      2.00000
     83      -5.8110      2.00000
     84      -5.7787      2.00000
     85      -5.6408      2.00000
     86      -5.6086      2.00000
     87      -5.5737      2.00000
     88      -5.5394      2.00000
     89      -5.5033      2.00000
     90      -5.4848      2.00000
     91      -5.4170      2.00000
     92      -5.3653      2.00000
     93      -5.2241      2.00000
     94      -5.1640      2.00000
     95      -5.1190      2.00000
     96      -5.1048      2.00000
     97      -4.8880      2.00000
     98      -4.8298      2.00000
     99      -4.7763      2.00000
    100      -4.7383      2.00000
    101      -4.6966      2.00000
    102      -4.6693      2.00000
    103      -4.6252      2.00000
    104      -4.6130      2.00000
    105      -4.5835      2.00000
    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4261      2.00000
    109      -4.2660      2.00000
    110      -4.2483      2.00000
    111      -4.2408      2.00000
    112      -4.2166      2.00000
    113      -4.1150      2.00000
    114      -4.0410      2.00000
    115      -4.0114      2.00000
    116      -3.8818      2.00000
    117      -3.3345      2.00000
    118      -3.1311      2.00000
    119      -2.9354      2.00000
    120      -2.8809      2.00000
    121      -2.8043      2.00000
    122      -2.7641      2.00000
    123      -2.6225      2.00000
    124      -2.5357      2.00000
    125      -2.4784      2.00000
    126      -2.4232      2.00000
    127      -2.3662      2.00000
    128      -2.3338      2.00000
    129      -2.2976      2.00000
    130      -2.2733      2.00000
    131      -2.2432      2.00000
    132      -2.2124      2.00000
    133      -2.1745      2.00000
    134      -2.1131      2.00000
    135      -2.0784      2.00000
    136      -2.0487      2.00000
    137      -2.0135      2.00000
    138      -1.9908      2.00000
    139      -1.9609      2.00000
    140      -1.9287      2.00000
    141      -1.8615      2.00000
    142      -1.8006      2.00000
    143      -1.7552      2.00000
    144      -1.7389      2.00000
    145      -1.4831      2.00000
    146      -1.4495      2.00000
    147      -1.3478      2.00000
    148      -1.2889      2.00000
    149      -1.2341      2.00000
    150      -1.1691      2.00000
    151      -1.1357      2.00000
    152      -1.1058      2.00000
    153      -0.9567      2.00077
    154      -0.8919      2.01206
    155      -0.8317      2.05680
    156      -0.7748      2.02735
    157       3.5957      0.00000
    158       3.6407      0.00000
    159       3.7016      0.00000
    160       3.7619      0.00000
    161       3.8260      0.00000
    162       3.8753      0.00000
    163       3.9052      0.00000
    164       3.9479      0.00000
    165       4.1306      0.00000
    166       4.2151      0.00000
    167       4.2619      0.00000
    168       4.3312      0.00000
    169       5.0681      0.00000
    170       5.4360      0.00000
    171       5.5035      0.00000
    172       5.7119      0.00000
    173       5.8475      0.00000
    174       5.9908      0.00000
    175       6.0472      0.00000
    176       6.1667      0.00000
    177       6.3458      0.00000
    178       6.3963      0.00000
    179       6.4618      0.00000
    180       6.6035      0.00000
    181       7.0563      0.00000
    182       7.1060      0.00000
    183       7.2680      0.00000
    184       7.3394      0.00000
    185       7.6655      0.00000
    186       7.7641      0.00000
    187       7.8531      0.00000
    188       7.9514      0.00000
    189       8.0368      0.00000
    190       8.0696      0.00000
    191       8.1406      0.00000
    192       8.2196      0.00000
    193       8.3415      0.00000
    194       8.3695      0.00000
    195       8.4285      0.00000
    196       8.4792      0.00000
    197       8.6128      0.00000
    198       8.6655      0.00000
    199       8.8273      0.00000
    200       8.9438      0.00000
    201       9.0521      0.00000
    202       9.1142      0.00000
    203       9.1683      0.00000
    204       9.2754      0.00000
    205       9.3040      0.00000
    206       9.4122      0.00000
    207       9.5111      0.00000
    208       9.5721      0.00000
    209       9.6620      0.00000
    210       9.7464      0.00000
    211       9.8148      0.00000
    212       9.8997      0.00000
    213       9.9866      0.00000
    214      10.0337      0.00000
    215      10.1083      0.00000
    216      10.1513      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.622   0.082   0.000   0.704
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.217   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.945 131.264  39.663 249.872

    CHARGE:  cpu time    0.06: real time    0.07
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.54: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.23964 -2964.91541 -3818.86384     0.22042     0.08798     0.16748
  Hartree  3196.31291  3661.19198  3275.15938    -0.02273     0.00163     0.02529
  E(xc)   -1437.40500 -1435.00460 -1436.88117     0.00095    -0.00010     0.00057
  Local   -3194.52575 -4500.36117 -3309.75260    -0.10929    -0.04601    -0.14582
  n-local  -948.36809  -979.41523  -965.25496     0.00001     0.00199     0.00046
  augment   313.69407   319.29608   317.86196    -0.00200    -0.00134    -0.00123
  Kinetic  5261.26373  5254.22547  5293.36048    -0.12826    -0.02153    -0.07992
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.92598     0.21086     0.82300    -0.04089     0.02263    -0.03317
  in kB       1.94150     0.44210     1.72558    -0.08574     0.04745    -0.06955
  external pressure =        1.37 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.242E-03 -.915E-03 -.191E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.176E-03 0.147E-03 0.160E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.376E-03 0.990E-04 -.101E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.643E-03 0.209E-03 0.681E-04
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   -.141E-04 -.558E-03 -.988E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.142E-02 -.651E-04 0.890E-03
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.278E-03 -.373E-03 -.127E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.185E-02 0.187E-03 0.580E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.919E-04 0.901E-05 -.139E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.134E-02 -.903E-03 0.155E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.232E-03 0.550E-03 -.932E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.768E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.579E-03 -.902E-03 0.101E-02
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.394E-03 -.107E-03 -.121E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.662E-03 0.793E-03 0.102E-02
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.952E-04 0.105E-03 -.848E-03
   0.641E+02 -.752E+02 0.128E+03   -.471E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.535E-03 0.239E-02 0.166E-02
   -.820E+02 -.160E+03 -.485E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.751E-03 0.956E-05 -.125E-02
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.146E-02 -.291E-03 0.465E-04
   -.820E+02 0.160E+03 -.482E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.148E-04 0.423E-03 -.415E-04
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.121E-02 0.187E-03 0.151E-04
   0.992E+01 -.161E+03 0.414E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.339E+02   -.223E-02 -.304E-04 0.129E-02
   -.996E+01 0.161E+03 0.414E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.338E+02   -.149E-03 0.810E-04 -.113E-02
   0.999E+01 0.161E+03 0.413E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.244E+02 -.339E+02   0.197E-02 -.185E-03 0.227E-02
   -.995E+01 -.161E+03 0.414E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   0.426E-05 -.433E-03 -.107E-02
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   -.781E-04 -.367E-04 -.607E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.391E-03 0.194E-03 0.135E-02
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.791E-04 -.350E-03 -.600E-03
   0.587E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.624E-03 -.505E-03 -.138E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   0.306E-04 0.250E-03 -.117E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.315E-04 -.376E-03 0.804E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.399E-03 0.115E-03 -.120E-02
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.301E+01 0.343E+01 -.637E+01   0.644E-03 -.542E-04 0.167E-02
   -.271E+02 0.110E+03 -.468E+01   0.274E+02 -.118E+03 0.454E+01   -.290E+00 0.777E+01 0.151E+00   -.945E-03 0.255E-04 0.819E-04
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.290E+00 -.777E+01 0.151E+00   -.490E-03 -.141E-03 -.461E-03
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.452E+01   -.290E+00 -.777E+01 0.152E+00   0.183E-03 0.210E-03 0.152E-02
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   0.343E-03 0.120E-03 -.448E-03
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.927E-05 -.177E-04 -.171E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.884E-04 0.134E-03 0.332E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.272E-04 -.873E-04 -.162E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.166E-04 -.166E-03 -.188E-04
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.284E-04 0.137E-03 -.282E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.725E-04 -.131E-03 0.155E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.976E-04 0.118E-03 -.374E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.895E-04 -.119E-03 0.334E-03
   -.710E+01 0.548E+02 -.745E+00   0.741E+01 -.604E+02 0.647E+00   -.312E+00 0.569E+01 0.945E-01   -.156E-03 -.179E-03 0.166E-04
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   -.137E-03 -.468E-04 -.675E-04
   -.709E+01 -.548E+02 -.743E+00   0.740E+01 0.604E+02 0.646E+00   -.312E+00 -.569E+01 0.947E-01   0.974E-05 0.109E-04 0.265E-03
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   0.117E-03 0.912E-04 -.203E-04
   -.117E+02 -.278E+02 0.234E+02   0.123E+02 0.338E+02 -.260E+02   -.510E+00 -.593E+01 0.258E+01   -.280E-03 0.560E-03 -.794E-05
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.191E-03 -.233E-03 -.142E-03
   -.117E+02 0.278E+02 0.234E+02   0.123E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.105E-03 0.180E-03 -.132E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.180E-03 0.600E-04 -.132E-03
   0.361E+01 0.244E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.727E+00 0.464E+01 0.479E+01   -.318E-03 -.373E-03 -.529E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.241E-03 0.591E-04 -.123E-03
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.540E-04 0.722E-04 -.147E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.193E-03 0.260E-04 -.514E-04
   -.389E+02 0.808E+00 -.191E+02   0.436E+02 -.180E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.247E-03 0.456E-04 0.911E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.361E-04 0.134E-04 0.907E-04
   -.389E+02 -.800E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.219E-04 0.192E-03 0.587E-04
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.764E-04 -.991E-05 -.173E-03
   0.217E+02 -.367E+02 -.288E+02   -.225E+02 0.429E+02 0.323E+02   0.777E+00 -.617E+01 -.347E+01   0.563E-03 -.142E-03 0.110E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.569E-04 -.299E-05 -.229E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.268E-03 0.112E-03 0.254E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.142E-04 -.172E-04 -.110E-03
   0.157E+02 0.323E+02 -.305E+02   -.153E+02 -.375E+02 0.352E+02   -.434E+00 0.528E+01 -.467E+01   0.530E-03 0.195E-04 0.343E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.355E-04 0.434E-04 -.151E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.243E-03 0.400E-04 0.276E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.421E-04 0.277E-04 -.104E-03
   -.511E+02 0.399E+00 0.464E+02   0.561E+02 0.513E-01 -.494E+02   -.493E+01 -.482E+00 0.292E+01   -.300E-02 0.141E-02 0.186E-02
   0.511E+02 -.347E+00 0.463E+02   -.561E+02 -.113E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.831E-03 -.278E-03 -.303E-03
   -.511E+02 -.343E+00 0.463E+02   0.561E+02 -.119E+00 -.493E+02   -.495E+01 0.467E+00 0.294E+01   -.327E-03 0.695E-03 -.644E-04
   0.511E+02 0.347E+00 0.463E+02   -.560E+02 0.113E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.618E-03 0.123E-03 -.612E-03
   0.141E+03 0.203E+02 0.409E+01   -.168E+03 -.252E+02 -.197E+02   0.277E+02 0.492E+01 0.156E+02   0.360E-02 0.179E-02 0.123E-02
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.869E-03 -.448E-04 -.710E-03
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.861E-03 0.328E-03 0.978E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.254E-03 0.166E-03 -.218E-03
   -.310E+02 0.555E+01 -.111E+01   0.304E+02 -.569E+01 0.999E+00   0.642E+00 0.144E+00 0.116E+00   0.498E-03 -.644E-03 -.378E-02
   0.310E+02 -.555E+01 -.110E+01   -.303E+02 0.570E+01 0.983E+00   -.643E+00 -.146E+00 0.115E+00   -.617E-02 -.140E-02 0.266E-02
   -.310E+02 -.555E+01 -.111E+01   0.303E+02 0.570E+01 0.985E+00   0.642E+00 -.145E+00 0.119E+00   -.113E-02 -.655E-03 -.256E-02
   0.310E+02 0.554E+01 -.111E+01   -.304E+02 -.569E+01 0.996E+00   -.640E+00 0.144E+00 0.110E+00   0.414E-02 0.191E-02 0.869E-03
 -----------------------------------------------------------------------------------------------
   -.651E-01 0.112E+00 -.869E+02   -.210E-12 -.346E-12 0.139E-12   0.687E-01 -.116E+00 0.868E+02   -.373E-02 0.371E-02 -.871E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008407      0.000231      0.001819
      5.85174      4.41008      7.77832         0.008430     -0.000498      0.003103
      7.23227      0.58482      2.05292        -0.008213     -0.000520      0.002913
      1.49040      7.06570      7.77832         0.008020      0.000926      0.002122
      1.17849      1.78907      2.03720        -0.002445      0.005901      0.001988
      7.54419      5.86146      7.76259         0.002527     -0.006282      0.002687
      5.53982      2.03619      2.03720        -0.001718     -0.006547      0.003176
      3.18285      5.61433      7.76259         0.001829      0.006306      0.001714
      3.88750      5.58035      0.47905        -0.002071      0.001394     -0.001393
      4.83517      2.07017      6.20445         0.001425     -0.001397     -0.001027
      8.24884      5.89543      0.47905        -0.001107     -0.001192     -0.000707
      0.47384      1.75509      6.20445         0.001815      0.001247     -0.001952
      2.19921      7.04183      0.44383         0.002878     -0.000249     -0.000906
      6.52346      0.60869      6.16923        -0.002607      0.000085     -0.001060
      6.56055      4.43396      0.44383         0.003073      0.000232     -0.000455
      2.16213      3.21657      6.16923        -0.003850     -0.000433     -0.001671
      4.95944      4.93485      3.06032         0.001732     -0.004575     -0.005696
      3.76324      2.71567      8.78572        -0.001960      0.004475     -0.006520
      0.59810      6.54093      3.06032         0.001888      0.004985     -0.004378
      8.12457      1.10959      8.78572        -0.002011     -0.004469     -0.006271
      4.40000      4.87738      5.22096        -0.000657     -0.006647      0.001872
      4.32268      2.77314     10.94636         0.000086      0.006142      0.002600
      0.03866      6.59841      5.22096         0.000425      0.003711      0.003488
      8.68401      1.05212     10.94636         0.000125     -0.006162      0.001740
      2.37244      2.12406      1.73943         0.014826     -0.015964     -0.013977
      6.35023      5.52646      7.46483        -0.015009      0.015946     -0.014417
      6.73378      1.70120      1.73943         0.014213      0.016273     -0.014097
      1.98889      5.94933      7.46483        -0.013768     -0.015816     -0.013584
      2.81168      6.04831      0.95156        -0.005149     -0.007297      0.013151
      5.91099      1.60222      6.67695         0.005041      0.007787      0.013117
      7.17302      5.42748      0.95156        -0.005510      0.007266      0.013143
      1.54966      2.22304      6.67695         0.005829     -0.007282      0.013295
      4.70718      4.30298      4.13649        -0.000163      0.015135      0.005712
      4.01549      3.34754      9.86189         0.000812     -0.014500      0.005222
      0.34584      7.17281      4.13649        -0.000208     -0.014753      0.002481
      8.37683      0.47772      9.86189         0.000805      0.014494      0.005266
      2.98832      1.39735      1.17067        -0.000994      0.002170      0.001007
      5.73435      6.25318      6.89606         0.001097     -0.002325      0.001115
      7.34966      2.42791      1.17067        -0.000927     -0.002113      0.000976
      1.37301      5.22261      6.89606         0.001087      0.002055      0.001175
      2.37727      5.57205      1.85315         0.000324      0.001086     -0.000588
      6.34540      2.07847      7.57855        -0.000322     -0.001111     -0.000527
      6.73861      5.90374      1.85315         0.000274     -0.001205     -0.000482
      1.98406      1.74679      7.57855        -0.000330      0.001209     -0.000708
      4.76269      3.19589      4.11436        -0.000190      0.001005     -0.001230
      3.95998      4.45464      9.83976         0.000202     -0.000926     -0.001263
      0.40136      0.62937      4.11436        -0.000326     -0.001221     -0.000898
      8.32132      7.02115      9.83976         0.000180      0.000943     -0.001300
      0.71609      4.85159      3.46300        -0.001747      0.000995      0.001193
      8.00658      2.79893      9.18840         0.000751     -0.002375      0.001412
      5.07743      6.62420      3.46300        -0.000613     -0.002651      0.001439
      3.64524      1.02633      9.18840         0.000754      0.002477      0.001376
      0.74117      3.15247      3.13074         0.001287      0.009211      0.007981
      7.98150      4.49805      8.85614         0.002785     -0.007556      0.007869
      5.10251      0.67279      3.13074        -0.002928     -0.007671      0.007896
      3.62016      6.97773      8.85614         0.002829      0.007578      0.007814
      1.38574      3.72703      4.60455        -0.002497      0.001384     -0.007700
      7.33694      3.92350     10.32994         0.002751     -0.002693     -0.007062
      5.74708      0.09823      4.60455        -0.002792     -0.002883     -0.006937
      2.97560      7.55229     10.32994         0.002740      0.002716     -0.007031
      7.95768      4.68042      4.99747        -0.038757      0.019511      0.027392
      0.77249      2.97011     10.72287        -0.003666      0.003860     -0.001594
      3.58884      6.79537      4.99747         0.003797      0.003775     -0.001558
      5.13383      0.85515     10.72287        -0.003628     -0.003816     -0.001634
      8.13240      3.03149      5.17369         0.001165      0.003584     -0.002555
      0.59027      4.61903     10.89909         0.000622     -0.006793     -0.003874
      3.77106      0.79377      5.17369        -0.000591     -0.006767     -0.003842
      4.95161      6.85675     10.89909         0.000641      0.006791     -0.003911
      0.63090      3.88174      3.88237         0.024220     -0.030682     -0.022770
      8.09177      3.76879      9.60776        -0.009298      0.005330     -0.001300
      4.99224      7.59405      3.88237         0.009240      0.005414     -0.001596
      3.73043      0.05648      9.60776        -0.009362     -0.005358     -0.001163
      8.04581      3.79255      4.47702         0.010300      0.004081     -0.003822
      0.67686      3.85797     10.20242         0.010693      0.004185      0.003520
      3.68447      0.03271      4.47702        -0.010577      0.004184      0.003636
      5.03820      7.61781     10.20242         0.010725     -0.004166      0.003138
      4.72373      3.82033      1.26521         0.000457      0.000882     -0.001732
      3.99894      3.83020      6.99060         0.000459     -0.000255     -0.001536
      0.36239      0.00493      1.26521         0.000634     -0.000439     -0.002515
      8.36028      7.64559      6.99060        -0.001400      0.000630     -0.000308
 -----------------------------------------------------------------------------------
    total drift:                               -0.000149     -0.000560     -0.155886


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62178966 eV

  energy  without entropy=     -482.63896636  energy(sigma->0) =     -482.62751523

 d Force = 0.3041932E-03[-0.348E-03, 0.957E-03]  d Energy = 0.2883727E-03 0.158E-04
 d Force = 0.9242360E-02[ 0.851E-02, 0.997E-02]  d Ewald  = 0.9242745E-02-0.386E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  52/ 66
  Displacement:        1/  2
  Total:             103/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.92: real time    0.92
     LOOP+:  cpu time   35.57: real time   35.71


----------------------------------------- Iteration  105(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.76: real time    4.76
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.85: real time    4.86

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.7783135E-04  (-0.4824458E-02)
 number of electron     312.0020671 magnetization 
 augmentation part       51.5869026 magnetization 

 Broyden mixing:
  rms(total) = 0.79667E-02    rms(broyden)= 0.79519E-02
  rms(prec ) = 0.88026E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.27817408
  -Hartree energ DENC   =    -10132.40677193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33206323
  PAW double counting   =     28142.16055181   -28903.30066243
  entropy T*S    EENTRO =         0.01730298
  eigenvalues    EBANDS =     -2544.53521921
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62171116 eV

  energy without entropy =     -482.63901413  energy(sigma->0) =     -482.62747882


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  105(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.42: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.49: real time    5.51

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.1278472E-04  (-0.2953344E-04)
 number of electron     312.0020671 magnetization 
 augmentation part       51.5868668 magnetization 

 Broyden mixing:
  rms(total) = 0.46888E-02    rms(broyden)= 0.46873E-02
  rms(prec ) = 0.51771E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2085
  2.2085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.27817408
  -Hartree energ DENC   =    -10132.38876423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33123918
  PAW double counting   =     28141.91542011   -28903.05501933
  entropy T*S    EENTRO =         0.01730236
  eigenvalues    EBANDS =     -2544.55292643
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62172394 eV

  energy without entropy =     -482.63902631  energy(sigma->0) =     -482.62749140


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  105(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.27: real time    5.27
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.35: real time    5.36

 eigenvalue-minimisations  :  4440
 total energy-change (2. order) :-0.8586386E-05  (-0.5595203E-05)
 number of electron     312.0020671 magnetization 
 augmentation part       51.5869130 magnetization 

 Broyden mixing:
  rms(total) = 0.76539E-03    rms(broyden)= 0.76474E-03
  rms(prec ) = 0.94151E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6767
  1.0135  2.3398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.27817408
  -Hartree energ DENC   =    -10132.36965945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33030853
  PAW double counting   =     28141.64712103   -28902.78633992
  entropy T*S    EENTRO =         0.01729838
  eigenvalues    EBANDS =     -2544.57148548
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62173253 eV

  energy without entropy =     -482.63903091  energy(sigma->0) =     -482.62749866


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  105(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.41: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.49: real time    5.50

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.1095360E-05  (-0.9484769E-06)
 number of electron     312.0020671 magnetization 
 augmentation part       51.5869055 magnetization 

 Broyden mixing:
  rms(total) = 0.50522E-03    rms(broyden)= 0.50508E-03
  rms(prec ) = 0.60236E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5560
  2.3843  1.1419  1.1419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.27817408
  -Hartree energ DENC   =    -10132.37742211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33062224
  PAW double counting   =     28141.61049902   -28902.75077832
  entropy T*S    EENTRO =         0.01730183
  eigenvalues    EBANDS =     -2544.56298067
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62173362 eV

  energy without entropy =     -482.63903545  energy(sigma->0) =     -482.62750090


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  105(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.62: real time    5.62
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.66: real time    5.67

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) :-0.2030220E-06  (-0.1457975E-06)
 number of electron     312.0020671 magnetization 
 augmentation part       51.5869055 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.27817408
  -Hartree energ DENC   =    -10132.38018893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33071556
  PAW double counting   =     28141.58775109   -28902.72805025
  entropy T*S    EENTRO =         0.01730383
  eigenvalues    EBANDS =     -2544.56028952
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62173383 eV

  energy without entropy =     -482.63903766  energy(sigma->0) =     -482.62750177


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8696
   2-  1s   -505.8698
   3-  1s   -505.8690
   4-  1s   -505.8690
   5-  1s   -506.0272
   6-  1s   -506.0273
   7-  1s   -506.0268
   8-  1s   -506.0268
   9-  1s   -506.0321
  10-  1s   -506.0323
  11-  1s   -506.0321
  12-  1s   -506.0315
  13-  1s   -506.1470
  14-  1s   -506.1471
  15-  1s   -506.1471
  16-  1s   -506.1465
  17-  1s   -505.9748
  18-  1s   -505.9741
  19-  1s   -505.9734
  20-  1s   -505.9741
  21-  1s   -505.9172
  22-  1s   -505.9164
  23-  1s   -505.9142
  24-  1s   -505.9165
  25-  1s   -267.2575
  26-  1s   -267.2578
  27-  1s   -267.2570
  28-  1s   -267.2568
  29-  1s   -267.3741
  30-  1s   -267.3743
  31-  1s   -267.3743
  32-  1s   -267.3735
  33-  1s   -267.2759
  34-  1s   -267.2752
  35-  1s   -267.2737
  36-  1s   -267.2752
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3158
  70-  1s   -378.3145
  71-  1s   -378.3147
  72-  1s   -378.3144
  73-  1s   -376.6137
  74-  1s   -376.6142
  75-  1s   -376.6142
  76-  1s   -376.6141
  77-  1s  -9518.5437  2s  -1151.9877  2p   -997.6380  3s   -123.5720  3p    -77.7694
     
  78-  1s  -9518.5436  2s  -1151.9876  2p   -997.6379  3s   -123.5720  3p    -77.7693
     
  79-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5717  3p    -77.7691
     
  80-  1s  -9518.5429  2s  -1151.9870  2p   -997.6373  3s   -123.5714  3p    -77.7687
     

 E-fermi :  -0.6833     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0695      2.00000
      2     -22.0259      2.00000
      3     -21.9417      2.00000
      4     -21.9398      2.00000
      5     -21.8684      2.00000
      6     -21.8676      2.00000
      7     -21.8350      2.00000
      8     -21.8230      2.00000
      9     -21.8085      2.00000
     10     -21.7901      2.00000
     11     -21.7844      2.00000
     12     -21.7672      2.00000
     13     -20.0408      2.00000
     14     -20.0339      2.00000
     15     -20.0314      2.00000
     16     -20.0279      2.00000
     17     -19.8456      2.00000
     18     -19.7950      2.00000
     19     -19.6585      2.00000
     20     -19.6541      2.00000
     21     -19.5994      2.00000
     22     -19.5810      2.00000
     23     -19.5560      2.00000
     24     -19.5424      2.00000
     25     -19.5182      2.00000
     26     -19.4683      2.00000
     27     -19.4674      2.00000
     28     -19.4651      2.00000
     29     -14.4691      2.00000
     30     -14.4678      2.00000
     31     -14.4614      2.00000
     32     -14.4601      2.00000
     33      -9.9368      2.00000
     34      -9.8828      2.00000
     35      -9.8638      2.00000
     36      -9.8051      2.00000
     37      -9.7412      2.00000
     38      -9.6707      2.00000
     39      -9.5967      2.00000
     40      -9.5912      2.00000
     41      -9.2701      2.00000
     42      -9.1524      2.00000
     43      -9.1302      2.00000
     44      -9.0392      2.00000
     45      -8.5980      2.00000
     46      -8.5963      2.00000
     47      -8.5911      2.00000
     48      -8.5702      2.00000
     49      -8.5226      2.00000
     50      -8.5219      2.00000
     51      -8.2616      2.00000
     52      -8.2448      2.00000
     53      -8.2316      2.00000
     54      -8.2244      2.00000
     55      -7.8149      2.00000
     56      -7.6450      2.00000
     57      -7.6281      2.00000
     58      -7.6092      2.00000
     59      -7.5383      2.00000
     60      -7.4432      2.00000
     61      -7.4296      2.00000
     62      -7.4202      2.00000
     63      -7.3521      2.00000
     64      -7.3362      2.00000
     65      -7.1541      2.00000
     66      -7.1377      2.00000
     67      -7.1304      2.00000
     68      -7.0491      2.00000
     69      -6.8067      2.00000
     70      -6.7703      2.00000
     71      -6.7399      2.00000
     72      -6.7285      2.00000
     73      -6.6536      2.00000
     74      -6.5493      2.00000
     75      -6.4860      2.00000
     76      -6.3973      2.00000
     77      -6.2658      2.00000
     78      -6.2072      2.00000
     79      -6.1105      2.00000
     80      -6.0830      2.00000
     81      -6.0537      2.00000
     82      -5.9080      2.00000
     83      -5.7574      2.00000
     84      -5.7158      2.00000
     85      -5.6809      2.00000
     86      -5.5978      2.00000
     87      -5.5753      2.00000
     88      -5.5554      2.00000
     89      -5.4952      2.00000
     90      -5.4482      2.00000
     91      -5.4178      2.00000
     92      -5.4025      2.00000
     93      -5.3018      2.00000
     94      -5.2339      2.00000
     95      -5.1430      2.00000
     96      -5.0658      2.00000
     97      -4.9867      2.00000
     98      -4.9593      2.00000
     99      -4.8247      2.00000
    100      -4.7699      2.00000
    101      -4.7549      2.00000
    102      -4.6333      2.00000
    103      -4.5853      2.00000
    104      -4.5692      2.00000
    105      -4.5183      2.00000
    106      -4.4821      2.00000
    107      -4.4394      2.00000
    108      -4.4193      2.00000
    109      -4.2607      2.00000
    110      -4.2432      2.00000
    111      -4.2036      2.00000
    112      -4.1354      2.00000
    113      -4.0993      2.00000
    114      -3.8960      2.00000
    115      -3.7723      2.00000
    116      -3.7674      2.00000
    117      -3.7466      2.00000
    118      -3.3497      2.00000
    119      -2.9820      2.00000
    120      -2.8442      2.00000
    121      -2.8105      2.00000
    122      -2.7218      2.00000
    123      -2.6721      2.00000
    124      -2.6623      2.00000
    125      -2.5899      2.00000
    126      -2.5052      2.00000
    127      -2.4766      2.00000
    128      -2.4440      2.00000
    129      -2.3613      2.00000
    130      -2.3130      2.00000
    131      -2.2923      2.00000
    132      -2.2894      2.00000
    133      -2.2026      2.00000
    134      -2.1681      2.00000
    135      -2.1078      2.00000
    136      -2.0874      2.00000
    137      -2.0760      2.00000
    138      -2.0558      2.00000
    139      -1.8704      2.00000
    140      -1.8645      2.00000
    141      -1.8267      2.00000
    142      -1.6532      2.00000
    143      -1.6413      2.00000
    144      -1.6302      2.00000
    145      -1.3522      2.00000
    146      -1.3060      2.00000
    147      -1.3054      2.00000
    148      -1.2422      2.00000
    149      -1.2406      2.00000
    150      -1.2128      2.00000
    151      -1.1636      2.00000
    152      -1.0562      2.00000
    153      -1.0260      2.00001
    154      -0.8155      2.06833
    155      -0.7469      1.87153
    156      -0.6970      1.22989
    157       3.5926      0.00000
    158       3.6315      0.00000
    159       3.6914      0.00000
    160       3.7629      0.00000
    161       3.7822      0.00000
    162       3.8889      0.00000
    163       4.0244      0.00000
    164       4.0733      0.00000
    165       4.1128      0.00000
    166       4.1256      0.00000
    167       4.2116      0.00000
    168       4.3916      0.00000
    169       4.6192      0.00000
    170       5.1040      0.00000
    171       5.7007      0.00000
    172       5.8611      0.00000
    173       6.0737      0.00000
    174       6.1392      0.00000
    175       6.3193      0.00000
    176       6.3980      0.00000
    177       6.5798      0.00000
    178       6.5969      0.00000
    179       6.7146      0.00000
    180       6.7663      0.00000
    181       6.8673      0.00000
    182       7.1126      0.00000
    183       7.1319      0.00000
    184       7.4103      0.00000
    185       7.4692      0.00000
    186       7.6087      0.00000
    187       7.7308      0.00000
    188       7.7435      0.00000
    189       7.8676      0.00000
    190       7.9207      0.00000
    191       8.0117      0.00000
    192       8.2313      0.00000
    193       8.2331      0.00000
    194       8.2649      0.00000
    195       8.3174      0.00000
    196       8.4363      0.00000
    197       8.5586      0.00000
    198       8.7078      0.00000
    199       8.7356      0.00000
    200       8.7642      0.00000
    201       8.9234      0.00000
    202       9.0857      0.00000
    203       9.2595      0.00000
    204       9.2757      0.00000
    205       9.2801      0.00000
    206       9.3788      0.00000
    207       9.4439      0.00000
    208       9.5957      0.00000
    209       9.7444      0.00000
    210       9.7468      0.00000
    211       9.7595      0.00000
    212       9.9042      0.00000
    213       9.9972      0.00000
    214      10.1718      0.00000
    215      10.1800      0.00000
    216      10.1923      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0048      2.00000
      3     -21.9829      2.00000
      4     -21.9604      2.00000
      5     -21.8561      2.00000
      6     -21.8538      2.00000
      7     -21.8360      2.00000
      8     -21.8295      2.00000
      9     -21.8070      2.00000
     10     -21.7997      2.00000
     11     -21.7816      2.00000
     12     -21.7716      2.00000
     13     -20.0381      2.00000
     14     -20.0339      2.00000
     15     -20.0328      2.00000
     16     -20.0286      2.00000
     17     -19.8036      2.00000
     18     -19.7602      2.00000
     19     -19.7129      2.00000
     20     -19.6908      2.00000
     21     -19.5783      2.00000
     22     -19.5606      2.00000
     23     -19.5501      2.00000
     24     -19.5418      2.00000
     25     -19.5152      2.00000
     26     -19.4889      2.00000
     27     -19.4733      2.00000
     28     -19.4718      2.00000
     29     -14.4671      2.00000
     30     -14.4659      2.00000
     31     -14.4632      2.00000
     32     -14.4617      2.00000
     33      -9.9206      2.00000
     34      -9.8908      2.00000
     35      -9.8384      2.00000
     36      -9.8096      2.00000
     37      -9.7190      2.00000
     38      -9.6563      2.00000
     39      -9.6425      2.00000
     40      -9.6177      2.00000
     41      -9.2392      2.00000
     42      -9.1815      2.00000
     43      -9.0573      2.00000
     44      -9.0247      2.00000
     45      -8.6118      2.00000
     46      -8.6023      2.00000
     47      -8.5876      2.00000
     48      -8.5775      2.00000
     49      -8.4774      2.00000
     50      -8.4171      2.00000
     51      -8.2998      2.00000
     52      -8.2588      2.00000
     53      -8.2431      2.00000
     54      -8.1903      2.00000
     55      -8.1108      2.00000
     56      -7.9647      2.00000
     57      -7.5915      2.00000
     58      -7.5276      2.00000
     59      -7.4518      2.00000
     60      -7.4188      2.00000
     61      -7.4183      2.00000
     62      -7.3912      2.00000
     63      -7.3871      2.00000
     64      -7.3548      2.00000
     65      -7.1448      2.00000
     66      -7.1305      2.00000
     67      -7.0809      2.00000
     68      -7.0586      2.00000
     69      -6.7839      2.00000
     70      -6.7307      2.00000
     71      -6.6843      2.00000
     72      -6.6368      2.00000
     73      -6.5887      2.00000
     74      -6.5630      2.00000
     75      -6.4219      2.00000
     76      -6.3954      2.00000
     77      -6.3061      2.00000
     78      -6.2466      2.00000
     79      -6.2128      2.00000
     80      -6.1388      2.00000
     81      -5.9829      2.00000
     82      -5.8488      2.00000
     83      -5.8425      2.00000
     84      -5.7270      2.00000
     85      -5.6901      2.00000
     86      -5.6154      2.00000
     87      -5.5825      2.00000
     88      -5.5568      2.00000
     89      -5.5082      2.00000
     90      -5.4912      2.00000
     91      -5.4288      2.00000
     92      -5.4173      2.00000
     93      -5.1950      2.00000
     94      -5.1612      2.00000
     95      -5.1482      2.00000
     96      -5.0745      2.00000
     97      -4.8651      2.00000
     98      -4.8111      2.00000
     99      -4.7858      2.00000
    100      -4.6901      2.00000
    101      -4.6795      2.00000
    102      -4.6266      2.00000
    103      -4.6243      2.00000
    104      -4.5687      2.00000
    105      -4.5652      2.00000
    106      -4.5117      2.00000
    107      -4.4950      2.00000
    108      -4.4376      2.00000
    109      -4.2508      2.00000
    110      -4.2289      2.00000
    111      -4.1594      2.00000
    112      -4.1437      2.00000
    113      -4.1035      2.00000
    114      -4.0448      2.00000
    115      -4.0238      2.00000
    116      -3.9783      2.00000
    117      -3.6304      2.00000
    118      -3.2885      2.00000
    119      -3.2716      2.00000
    120      -3.1068      2.00000
    121      -2.6444      2.00000
    122      -2.6421      2.00000
    123      -2.5922      2.00000
    124      -2.5395      2.00000
    125      -2.4781      2.00000
    126      -2.4318      2.00000
    127      -2.3998      2.00000
    128      -2.3957      2.00000
    129      -2.3096      2.00000
    130      -2.2703      2.00000
    131      -2.2413      2.00000
    132      -2.2003      2.00000
    133      -2.1935      2.00000
    134      -2.1640      2.00000
    135      -2.1445      2.00000
    136      -2.1198      2.00000
    137      -2.0770      2.00000
    138      -2.0133      2.00000
    139      -1.9755      2.00000
    140      -1.8601      2.00000
    141      -1.8552      2.00000
    142      -1.7261      2.00000
    143      -1.6653      2.00000
    144      -1.6590      2.00000
    145      -1.3637      2.00000
    146      -1.2935      2.00000
    147      -1.2846      2.00000
    148      -1.2704      2.00000
    149      -1.1881      2.00000
    150      -1.1783      2.00000
    151      -1.0904      2.00000
    152      -1.0397      2.00001
    153      -0.9915      2.00012
    154      -0.9054      2.00733
    155      -0.8500      2.03995
    156      -0.8213      2.06490
    157       3.6024      0.00000
    158       3.6732      0.00000
    159       3.7485      0.00000
    160       3.8151      0.00000
    161       3.8478      0.00000
    162       3.8714      0.00000
    163       3.9509      0.00000
    164       3.9861      0.00000
    165       4.0917      0.00000
    166       4.1527      0.00000
    167       4.2194      0.00000
    168       4.3334      0.00000
    169       4.8232      0.00000
    170       5.2862      0.00000
    171       5.2944      0.00000
    172       5.6493      0.00000
    173       6.0300      0.00000
    174       6.0918      0.00000
    175       6.2619      0.00000
    176       6.3020      0.00000
    177       6.5860      0.00000
    178       6.6036      0.00000
    179       6.7457      0.00000
    180       6.8540      0.00000
    181       6.9323      0.00000
    182       7.0513      0.00000
    183       7.1389      0.00000
    184       7.2967      0.00000
    185       7.4425      0.00000
    186       7.5840      0.00000
    187       7.6261      0.00000
    188       7.8728      0.00000
    189       7.9649      0.00000
    190       7.9948      0.00000
    191       8.1634      0.00000
    192       8.1978      0.00000
    193       8.3437      0.00000
    194       8.4214      0.00000
    195       8.4645      0.00000
    196       8.5288      0.00000
    197       8.6287      0.00000
    198       8.7009      0.00000
    199       8.7915      0.00000
    200       8.9023      0.00000
    201       9.0015      0.00000
    202       9.1243      0.00000
    203       9.1614      0.00000
    204       9.2235      0.00000
    205       9.2468      0.00000
    206       9.2966      0.00000
    207       9.3227      0.00000
    208       9.5385      0.00000
    209       9.6524      0.00000
    210       9.7181      0.00000
    211       9.9645      0.00000
    212      10.0207      0.00000
    213      10.0670      0.00000
    214      10.0992      0.00000
    215      10.1426      0.00000
    216      10.1588      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0117      2.00000
      3     -21.9327      2.00000
      4     -21.9311      2.00000
      5     -21.9006      2.00000
      6     -21.8935      2.00000
      7     -21.8291      2.00000
      8     -21.8240      2.00000
      9     -21.8071      2.00000
     10     -21.7991      2.00000
     11     -21.7889      2.00000
     12     -21.7739      2.00000
     13     -20.0360      2.00000
     14     -20.0325      2.00000
     15     -20.0319      2.00000
     16     -20.0278      2.00000
     17     -19.8130      2.00000
     18     -19.7781      2.00000
     19     -19.6555      2.00000
     20     -19.6463      2.00000
     21     -19.6375      2.00000
     22     -19.6326      2.00000
     23     -19.5346      2.00000
     24     -19.5304      2.00000
     25     -19.4990      2.00000
     26     -19.4780      2.00000
     27     -19.4732      2.00000
     28     -19.4710      2.00000
     29     -14.4669      2.00000
     30     -14.4661      2.00000
     31     -14.4630      2.00000
     32     -14.4617      2.00000
     33      -9.8447      2.00000
     34      -9.7945      2.00000
     35      -9.7739      2.00000
     36      -9.7056      2.00000
     37      -9.6740      2.00000
     38      -9.6374      2.00000
     39      -9.5735      2.00000
     40      -9.5263      2.00000
     41      -9.4221      2.00000
     42      -9.2922      2.00000
     43      -9.2449      2.00000
     44      -9.2039      2.00000
     45      -8.7069      2.00000
     46      -8.6962      2.00000
     47      -8.5777      2.00000
     48      -8.5743      2.00000
     49      -8.4443      2.00000
     50      -8.4288      2.00000
     51      -8.2637      2.00000
     52      -8.2582      2.00000
     53      -8.2118      2.00000
     54      -8.1835      2.00000
     55      -8.0536      2.00000
     56      -7.9380      2.00000
     57      -7.5540      2.00000
     58      -7.5185      2.00000
     59      -7.4893      2.00000
     60      -7.4626      2.00000
     61      -7.4229      2.00000
     62      -7.3791      2.00000
     63      -7.3589      2.00000
     64      -7.3424      2.00000
     65      -7.1033      2.00000
     66      -7.1008      2.00000
     67      -7.0746      2.00000
     68      -7.0380      2.00000
     69      -6.7314      2.00000
     70      -6.6750      2.00000
     71      -6.6707      2.00000
     72      -6.6219      2.00000
     73      -6.5954      2.00000
     74      -6.5840      2.00000
     75      -6.4891      2.00000
     76      -6.4872      2.00000
     77      -6.3049      2.00000
     78      -6.3005      2.00000
     79      -6.2250      2.00000
     80      -6.2184      2.00000
     81      -6.0020      2.00000
     82      -5.9203      2.00000
     83      -5.7781      2.00000
     84      -5.7512      2.00000
     85      -5.6537      2.00000
     86      -5.5925      2.00000
     87      -5.5796      2.00000
     88      -5.5470      2.00000
     89      -5.5109      2.00000
     90      -5.4607      2.00000
     91      -5.4115      2.00000
     92      -5.3730      2.00000
     93      -5.2124      2.00000
     94      -5.1966      2.00000
     95      -5.0995      2.00000
     96      -5.0972      2.00000
     97      -4.8521      2.00000
     98      -4.8306      2.00000
     99      -4.7711      2.00000
    100      -4.7235      2.00000
    101      -4.6763      2.00000
    102      -4.6629      2.00000
    103      -4.6124      2.00000
    104      -4.5615      2.00000
    105      -4.5480      2.00000
    106      -4.5125      2.00000
    107      -4.4853      2.00000
    108      -4.4493      2.00000
    109      -4.2619      2.00000
    110      -4.2407      2.00000
    111      -4.2061      2.00000
    112      -4.2028      2.00000
    113      -4.1598      2.00000
    114      -4.0605      2.00000
    115      -4.0585      2.00000
    116      -4.0022      2.00000
    117      -3.4908      2.00000
    118      -3.2125      2.00000
    119      -3.0638      2.00000
    120      -2.9918      2.00000
    121      -2.6185      2.00000
    122      -2.6128      2.00000
    123      -2.5434      2.00000
    124      -2.5338      2.00000
    125      -2.4466      2.00000
    126      -2.4230      2.00000
    127      -2.4092      2.00000
    128      -2.3025      2.00000
    129      -2.3020      2.00000
    130      -2.2638      2.00000
    131      -2.2496      2.00000
    132      -2.1937      2.00000
    133      -2.1835      2.00000
    134      -2.1645      2.00000
    135      -2.1170      2.00000
    136      -2.1049      2.00000
    137      -2.0172      2.00000
    138      -2.0166      2.00000
    139      -1.9465      2.00000
    140      -1.9213      2.00000
    141      -1.8353      2.00000
    142      -1.8173      2.00000
    143      -1.7746      2.00000
    144      -1.7217      2.00000
    145      -1.4758      2.00000
    146      -1.4470      2.00000
    147      -1.2748      2.00000
    148      -1.2666      2.00000
    149      -1.1783      2.00000
    150      -1.1434      2.00000
    151      -1.0637      2.00000
    152      -1.0278      2.00001
    153      -1.0061      2.00005
    154      -0.8850      2.01513
    155      -0.8633      2.02885
    156      -0.8225      2.06412
    157       3.5485      0.00000
    158       3.5730      0.00000
    159       3.7212      0.00000
    160       3.7603      0.00000
    161       3.8018      0.00000
    162       3.8603      0.00000
    163       3.9231      0.00000
    164       3.9591      0.00000
    165       4.1966      0.00000
    166       4.2069      0.00000
    167       4.2894      0.00000
    168       4.3673      0.00000
    169       4.9105      0.00000
    170       5.3492      0.00000
    171       5.5834      0.00000
    172       5.7676      0.00000
    173       6.0282      0.00000
    174       6.1442      0.00000
    175       6.1571      0.00000
    176       6.3165      0.00000
    177       6.3365      0.00000
    178       6.4100      0.00000
    179       6.5724      0.00000
    180       6.7108      0.00000
    181       6.9491      0.00000
    182       6.9756      0.00000
    183       7.1222      0.00000
    184       7.1966      0.00000
    185       7.6625      0.00000
    186       7.6810      0.00000
    187       7.8109      0.00000
    188       7.9215      0.00000
    189       7.9334      0.00000
    190       8.0565      0.00000
    191       8.0925      0.00000
    192       8.1277      0.00000
    193       8.2218      0.00000
    194       8.2393      0.00000
    195       8.3938      0.00000
    196       8.5058      0.00000
    197       8.5407      0.00000
    198       8.6666      0.00000
    199       8.8130      0.00000
    200       8.8984      0.00000
    201       8.9012      0.00000
    202       9.0840      0.00000
    203       9.1806      0.00000
    204       9.2036      0.00000
    205       9.2527      0.00000
    206       9.4715      0.00000
    207       9.5544      0.00000
    208       9.6821      0.00000
    209       9.7508      0.00000
    210       9.8043      0.00000
    211       9.8841      0.00000
    212       9.9215      0.00000
    213       9.9906      0.00000
    214      10.0894      0.00000
    215      10.1244      0.00000
    216      10.2164      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9937      2.00000
      3     -21.9660      2.00000
      4     -21.9524      2.00000
      5     -21.8782      2.00000
      6     -21.8760      2.00000
      7     -21.8424      2.00000
      8     -21.8355      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7851      2.00000
     12     -21.7759      2.00000
     13     -20.0349      2.00000
     14     -20.0329      2.00000
     15     -20.0319      2.00000
     16     -20.0277      2.00000
     17     -19.7782      2.00000
     18     -19.7492      2.00000
     19     -19.7000      2.00000
     20     -19.6826      2.00000
     21     -19.6025      2.00000
     22     -19.6016      2.00000
     23     -19.5469      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5008      2.00000
     27     -19.4689      2.00000
     28     -19.4637      2.00000
     29     -14.4659      2.00000
     30     -14.4651      2.00000
     31     -14.4638      2.00000
     32     -14.4623      2.00000
     33      -9.8349      2.00000
     34      -9.8054      2.00000
     35      -9.7556      2.00000
     36      -9.7151      2.00000
     37      -9.6379      2.00000
     38      -9.6256      2.00000
     39      -9.5851      2.00000
     40      -9.5590      2.00000
     41      -9.3848      2.00000
     42      -9.2987      2.00000
     43      -9.2661      2.00000
     44      -9.2201      2.00000
     45      -8.7179      2.00000
     46      -8.7052      2.00000
     47      -8.5845      2.00000
     48      -8.5751      2.00000
     49      -8.4110      2.00000
     50      -8.3597      2.00000
     51      -8.3024      2.00000
     52      -8.2765      2.00000
     53      -8.2105      2.00000
     54      -8.1349      2.00000
     55      -8.1130      2.00000
     56      -7.9869      2.00000
     57      -7.5385      2.00000
     58      -7.5195      2.00000
     59      -7.4933      2.00000
     60      -7.4696      2.00000
     61      -7.3987      2.00000
     62      -7.3759      2.00000
     63      -7.3633      2.00000
     64      -7.3452      2.00000
     65      -7.0981      2.00000
     66      -7.0944      2.00000
     67      -7.0761      2.00000
     68      -7.0481      2.00000
     69      -6.7525      2.00000
     70      -6.6891      2.00000
     71      -6.6777      2.00000
     72      -6.6447      2.00000
     73      -6.5746      2.00000
     74      -6.5544      2.00000
     75      -6.4765      2.00000
     76      -6.4297      2.00000
     77      -6.3224      2.00000
     78      -6.3091      2.00000
     79      -6.2450      2.00000
     80      -6.2018      2.00000
     81      -5.9884      2.00000
     82      -5.9264      2.00000
     83      -5.8113      2.00000
     84      -5.7783      2.00000
     85      -5.6409      2.00000
     86      -5.6085      2.00000
     87      -5.5737      2.00000
     88      -5.5395      2.00000
     89      -5.5034      2.00000
     90      -5.4848      2.00000
     91      -5.4170      2.00000
     92      -5.3654      2.00000
     93      -5.2237      2.00000
     94      -5.1642      2.00000
     95      -5.1188      2.00000
     96      -5.1046      2.00000
     97      -4.8882      2.00000
     98      -4.8298      2.00000
     99      -4.7763      2.00000
    100      -4.7386      2.00000
    101      -4.6967      2.00000
    102      -4.6694      2.00000
    103      -4.6253      2.00000
    104      -4.6129      2.00000
    105      -4.5837      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4263      2.00000
    109      -4.2660      2.00000
    110      -4.2483      2.00000
    111      -4.2409      2.00000
    112      -4.2164      2.00000
    113      -4.1153      2.00000
    114      -4.0410      2.00000
    115      -4.0112      2.00000
    116      -3.8818      2.00000
    117      -3.3344      2.00000
    118      -3.1308      2.00000
    119      -2.9352      2.00000
    120      -2.8808      2.00000
    121      -2.8042      2.00000
    122      -2.7639      2.00000
    123      -2.6223      2.00000
    124      -2.5357      2.00000
    125      -2.4783      2.00000
    126      -2.4230      2.00000
    127      -2.3660      2.00000
    128      -2.3337      2.00000
    129      -2.2977      2.00000
    130      -2.2731      2.00000
    131      -2.2431      2.00000
    132      -2.2124      2.00000
    133      -2.1745      2.00000
    134      -2.1129      2.00000
    135      -2.0784      2.00000
    136      -2.0485      2.00000
    137      -2.0132      2.00000
    138      -1.9909      2.00000
    139      -1.9609      2.00000
    140      -1.9284      2.00000
    141      -1.8610      2.00000
    142      -1.8004      2.00000
    143      -1.7547      2.00000
    144      -1.7387      2.00000
    145      -1.4822      2.00000
    146      -1.4473      2.00000
    147      -1.3476      2.00000
    148      -1.2866      2.00000
    149      -1.2329      2.00000
    150      -1.1691      2.00000
    151      -1.1340      2.00000
    152      -1.1050      2.00000
    153      -0.9530      2.00092
    154      -0.8915      2.01214
    155      -0.8300      2.05815
    156      -0.7743      2.02617
    157       3.5954      0.00000
    158       3.6408      0.00000
    159       3.7018      0.00000
    160       3.7617      0.00000
    161       3.8255      0.00000
    162       3.8755      0.00000
    163       3.9050      0.00000
    164       3.9478      0.00000
    165       4.1303      0.00000
    166       4.2145      0.00000
    167       4.2622      0.00000
    168       4.3309      0.00000
    169       5.0678      0.00000
    170       5.4348      0.00000
    171       5.5028      0.00000
    172       5.7124      0.00000
    173       5.8466      0.00000
    174       5.9912      0.00000
    175       6.0464      0.00000
    176       6.1661      0.00000
    177       6.3451      0.00000
    178       6.3961      0.00000
    179       6.4615      0.00000
    180       6.6033      0.00000
    181       7.0561      0.00000
    182       7.1059      0.00000
    183       7.2681      0.00000
    184       7.3402      0.00000
    185       7.6647      0.00000
    186       7.7632      0.00000
    187       7.8523      0.00000
    188       7.9511      0.00000
    189       8.0361      0.00000
    190       8.0701      0.00000
    191       8.1410      0.00000
    192       8.2210      0.00000
    193       8.3411      0.00000
    194       8.3701      0.00000
    195       8.4282      0.00000
    196       8.4786      0.00000
    197       8.6125      0.00000
    198       8.6648      0.00000
    199       8.8266      0.00000
    200       8.9432      0.00000
    201       9.0515      0.00000
    202       9.1139      0.00000
    203       9.1677      0.00000
    204       9.2744      0.00000
    205       9.3036      0.00000
    206       9.4117      0.00000
    207       9.5103      0.00000
    208       9.5718      0.00000
    209       9.6617      0.00000
    210       9.7456      0.00000
    211       9.8144      0.00000
    212       9.8992      0.00000
    213       9.9858      0.00000
    214      10.0332      0.00000
    215      10.1080      0.00000
    216      10.1507      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0048      2.00000
      3     -21.9829      2.00000
      4     -21.9604      2.00000
      5     -21.8562      2.00000
      6     -21.8537      2.00000
      7     -21.8360      2.00000
      8     -21.8295      2.00000
      9     -21.8070      2.00000
     10     -21.7997      2.00000
     11     -21.7816      2.00000
     12     -21.7716      2.00000
     13     -20.0382      2.00000
     14     -20.0339      2.00000
     15     -20.0326      2.00000
     16     -20.0286      2.00000
     17     -19.8037      2.00000
     18     -19.7602      2.00000
     19     -19.7129      2.00000
     20     -19.6908      2.00000
     21     -19.5783      2.00000
     22     -19.5606      2.00000
     23     -19.5501      2.00000
     24     -19.5418      2.00000
     25     -19.5152      2.00000
     26     -19.4889      2.00000
     27     -19.4733      2.00000
     28     -19.4718      2.00000
     29     -14.4671      2.00000
     30     -14.4659      2.00000
     31     -14.4632      2.00000
     32     -14.4617      2.00000
     33      -9.9206      2.00000
     34      -9.8908      2.00000
     35      -9.8383      2.00000
     36      -9.8096      2.00000
     37      -9.7190      2.00000
     38      -9.6564      2.00000
     39      -9.6425      2.00000
     40      -9.6176      2.00000
     41      -9.2392      2.00000
     42      -9.1815      2.00000
     43      -9.0573      2.00000
     44      -9.0247      2.00000
     45      -8.6116      2.00000
     46      -8.6024      2.00000
     47      -8.5877      2.00000
     48      -8.5774      2.00000
     49      -8.4773      2.00000
     50      -8.4171      2.00000
     51      -8.2999      2.00000
     52      -8.2586      2.00000
     53      -8.2429      2.00000
     54      -8.1904      2.00000
     55      -8.1110      2.00000
     56      -7.9647      2.00000
     57      -7.5916      2.00000
     58      -7.5274      2.00000
     59      -7.4518      2.00000
     60      -7.4186      2.00000
     61      -7.4184      2.00000
     62      -7.3914      2.00000
     63      -7.3871      2.00000
     64      -7.3547      2.00000
     65      -7.1438      2.00000
     66      -7.1312      2.00000
     67      -7.0817      2.00000
     68      -7.0580      2.00000
     69      -6.7842      2.00000
     70      -6.7304      2.00000
     71      -6.6847      2.00000
     72      -6.6364      2.00000
     73      -6.5890      2.00000
     74      -6.5628      2.00000
     75      -6.4221      2.00000
     76      -6.3952      2.00000
     77      -6.3061      2.00000
     78      -6.2467      2.00000
     79      -6.2127      2.00000
     80      -6.1387      2.00000
     81      -5.9830      2.00000
     82      -5.8488      2.00000
     83      -5.8425      2.00000
     84      -5.7268      2.00000
     85      -5.6900      2.00000
     86      -5.6155      2.00000
     87      -5.5825      2.00000
     88      -5.5568      2.00000
     89      -5.5081      2.00000
     90      -5.4914      2.00000
     91      -5.4289      2.00000
     92      -5.4173      2.00000
     93      -5.1949      2.00000
     94      -5.1611      2.00000
     95      -5.1483      2.00000
     96      -5.0745      2.00000
     97      -4.8650      2.00000
     98      -4.8113      2.00000
     99      -4.7858      2.00000
    100      -4.6901      2.00000
    101      -4.6795      2.00000
    102      -4.6266      2.00000
    103      -4.6242      2.00000
    104      -4.5686      2.00000
    105      -4.5652      2.00000
    106      -4.5117      2.00000
    107      -4.4950      2.00000
    108      -4.4376      2.00000
    109      -4.2508      2.00000
    110      -4.2290      2.00000
    111      -4.1596      2.00000
    112      -4.1436      2.00000
    113      -4.1035      2.00000
    114      -4.0448      2.00000
    115      -4.0239      2.00000
    116      -3.9783      2.00000
    117      -3.6304      2.00000
    118      -3.2884      2.00000
    119      -3.2716      2.00000
    120      -3.1069      2.00000
    121      -2.6446      2.00000
    122      -2.6420      2.00000
    123      -2.5920      2.00000
    124      -2.5397      2.00000
    125      -2.4781      2.00000
    126      -2.4318      2.00000
    127      -2.3997      2.00000
    128      -2.3958      2.00000
    129      -2.3097      2.00000
    130      -2.2701      2.00000
    131      -2.2413      2.00000
    132      -2.2003      2.00000
    133      -2.1935      2.00000
    134      -2.1641      2.00000
    135      -2.1446      2.00000
    136      -2.1197      2.00000
    137      -2.0769      2.00000
    138      -2.0134      2.00000
    139      -1.9756      2.00000
    140      -1.8599      2.00000
    141      -1.8553      2.00000
    142      -1.7261      2.00000
    143      -1.6652      2.00000
    144      -1.6592      2.00000
    145      -1.3638      2.00000
    146      -1.2931      2.00000
    147      -1.2845      2.00000
    148      -1.2701      2.00000
    149      -1.1881      2.00000
    150      -1.1790      2.00000
    151      -1.0909      2.00000
    152      -1.0396      2.00001
    153      -0.9910      2.00012
    154      -0.9054      2.00735
    155      -0.8503      2.03973
    156      -0.8213      2.06491
    157       3.6024      0.00000
    158       3.6733      0.00000
    159       3.7485      0.00000
    160       3.8152      0.00000
    161       3.8479      0.00000
    162       3.8714      0.00000
    163       3.9509      0.00000
    164       3.9861      0.00000
    165       4.0916      0.00000
    166       4.1527      0.00000
    167       4.2195      0.00000
    168       4.3334      0.00000
    169       4.8231      0.00000
    170       5.2864      0.00000
    171       5.2945      0.00000
    172       5.6490      0.00000
    173       6.0294      0.00000
    174       6.0923      0.00000
    175       6.2623      0.00000
    176       6.3019      0.00000
    177       6.5864      0.00000
    178       6.6034      0.00000
    179       6.7453      0.00000
    180       6.8541      0.00000
    181       6.9322      0.00000
    182       7.0510      0.00000
    183       7.1396      0.00000
    184       7.2964      0.00000
    185       7.4427      0.00000
    186       7.5839      0.00000
    187       7.6255      0.00000
    188       7.8739      0.00000
    189       7.9647      0.00000
    190       7.9951      0.00000
    191       8.1633      0.00000
    192       8.1975      0.00000
    193       8.3442      0.00000
    194       8.4215      0.00000
    195       8.4642      0.00000
    196       8.5282      0.00000
    197       8.6279      0.00000
    198       8.7007      0.00000
    199       8.7920      0.00000
    200       8.9026      0.00000
    201       9.0011      0.00000
    202       9.1238      0.00000
    203       9.1617      0.00000
    204       9.2232      0.00000
    205       9.2468      0.00000
    206       9.2979      0.00000
    207       9.3230      0.00000
    208       9.5385      0.00000
    209       9.6534      0.00000
    210       9.7180      0.00000
    211       9.9635      0.00000
    212      10.0204      0.00000
    213      10.0665      0.00000
    214      10.0992      0.00000
    215      10.1428      0.00000
    216      10.1584      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9938      2.00000
      3     -21.9659      2.00000
      4     -21.9525      2.00000
      5     -21.8783      2.00000
      6     -21.8759      2.00000
      7     -21.8424      2.00000
      8     -21.8355      2.00000
      9     -21.8123      2.00000
     10     -21.8012      2.00000
     11     -21.7853      2.00000
     12     -21.7757      2.00000
     13     -20.0350      2.00000
     14     -20.0327      2.00000
     15     -20.0319      2.00000
     16     -20.0278      2.00000
     17     -19.7781      2.00000
     18     -19.7493      2.00000
     19     -19.6999      2.00000
     20     -19.6827      2.00000
     21     -19.6024      2.00000
     22     -19.6016      2.00000
     23     -19.5470      2.00000
     24     -19.5452      2.00000
     25     -19.5063      2.00000
     26     -19.5006      2.00000
     27     -19.4685      2.00000
     28     -19.4641      2.00000
     29     -14.4659      2.00000
     30     -14.4651      2.00000
     31     -14.4637      2.00000
     32     -14.4623      2.00000
     33      -9.8349      2.00000
     34      -9.8055      2.00000
     35      -9.7556      2.00000
     36      -9.7150      2.00000
     37      -9.6377      2.00000
     38      -9.6259      2.00000
     39      -9.5853      2.00000
     40      -9.5589      2.00000
     41      -9.3848      2.00000
     42      -9.2988      2.00000
     43      -9.2660      2.00000
     44      -9.2202      2.00000
     45      -8.7168      2.00000
     46      -8.7064      2.00000
     47      -8.5835      2.00000
     48      -8.5762      2.00000
     49      -8.4110      2.00000
     50      -8.3593      2.00000
     51      -8.3024      2.00000
     52      -8.2767      2.00000
     53      -8.2106      2.00000
     54      -8.1348      2.00000
     55      -8.1129      2.00000
     56      -7.9867      2.00000
     57      -7.5392      2.00000
     58      -7.5192      2.00000
     59      -7.4929      2.00000
     60      -7.4699      2.00000
     61      -7.3992      2.00000
     62      -7.3754      2.00000
     63      -7.3633      2.00000
     64      -7.3449      2.00000
     65      -7.0980      2.00000
     66      -7.0911      2.00000
     67      -7.0798      2.00000
     68      -7.0478      2.00000
     69      -6.7527      2.00000
     70      -6.6884      2.00000
     71      -6.6781      2.00000
     72      -6.6446      2.00000
     73      -6.5744      2.00000
     74      -6.5547      2.00000
     75      -6.4765      2.00000
     76      -6.4295      2.00000
     77      -6.3222      2.00000
     78      -6.3090      2.00000
     79      -6.2452      2.00000
     80      -6.2019      2.00000
     81      -5.9885      2.00000
     82      -5.9264      2.00000
     83      -5.8109      2.00000
     84      -5.7788      2.00000
     85      -5.6409      2.00000
     86      -5.6084      2.00000
     87      -5.5738      2.00000
     88      -5.5394      2.00000
     89      -5.5033      2.00000
     90      -5.4849      2.00000
     91      -5.4171      2.00000
     92      -5.3654      2.00000
     93      -5.2238      2.00000
     94      -5.1641      2.00000
     95      -5.1190      2.00000
     96      -5.1044      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7384      2.00000
    101      -4.6968      2.00000
    102      -4.6694      2.00000
    103      -4.6252      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4262      2.00000
    109      -4.2661      2.00000
    110      -4.2484      2.00000
    111      -4.2407      2.00000
    112      -4.2166      2.00000
    113      -4.1151      2.00000
    114      -4.0409      2.00000
    115      -4.0113      2.00000
    116      -3.8819      2.00000
    117      -3.3344      2.00000
    118      -3.1309      2.00000
    119      -2.9354      2.00000
    120      -2.8808      2.00000
    121      -2.8043      2.00000
    122      -2.7638      2.00000
    123      -2.6223      2.00000
    124      -2.5357      2.00000
    125      -2.4783      2.00000
    126      -2.4230      2.00000
    127      -2.3659      2.00000
    128      -2.3338      2.00000
    129      -2.2976      2.00000
    130      -2.2732      2.00000
    131      -2.2432      2.00000
    132      -2.2121      2.00000
    133      -2.1745      2.00000
    134      -2.1129      2.00000
    135      -2.0781      2.00000
    136      -2.0485      2.00000
    137      -2.0133      2.00000
    138      -1.9906      2.00000
    139      -1.9610      2.00000
    140      -1.9285      2.00000
    141      -1.8614      2.00000
    142      -1.8003      2.00000
    143      -1.7550      2.00000
    144      -1.7385      2.00000
    145      -1.4817      2.00000
    146      -1.4480      2.00000
    147      -1.3470      2.00000
    148      -1.2882      2.00000
    149      -1.2333      2.00000
    150      -1.1676      2.00000
    151      -1.1338      2.00000
    152      -1.1037      2.00000
    153      -0.9556      2.00081
    154      -0.8901      2.01272
    155      -0.8301      2.05804
    156      -0.7742      2.02609
    157       3.5956      0.00000
    158       3.6406      0.00000
    159       3.7015      0.00000
    160       3.7618      0.00000
    161       3.8260      0.00000
    162       3.8753      0.00000
    163       3.9049      0.00000
    164       3.9478      0.00000
    165       4.1304      0.00000
    166       4.2147      0.00000
    167       4.2619      0.00000
    168       4.3310      0.00000
    169       5.0677      0.00000
    170       5.4351      0.00000
    171       5.5031      0.00000
    172       5.7118      0.00000
    173       5.8469      0.00000
    174       5.9909      0.00000
    175       6.0468      0.00000
    176       6.1652      0.00000
    177       6.3454      0.00000
    178       6.3964      0.00000
    179       6.4609      0.00000
    180       6.6043      0.00000
    181       7.0565      0.00000
    182       7.1057      0.00000
    183       7.2679      0.00000
    184       7.3399      0.00000
    185       7.6643      0.00000
    186       7.7624      0.00000
    187       7.8532      0.00000
    188       7.9521      0.00000
    189       8.0365      0.00000
    190       8.0685      0.00000
    191       8.1412      0.00000
    192       8.2210      0.00000
    193       8.3415      0.00000
    194       8.3692      0.00000
    195       8.4284      0.00000
    196       8.4790      0.00000
    197       8.6126      0.00000
    198       8.6645      0.00000
    199       8.8269      0.00000
    200       8.9429      0.00000
    201       9.0514      0.00000
    202       9.1141      0.00000
    203       9.1674      0.00000
    204       9.2749      0.00000
    205       9.3037      0.00000
    206       9.4118      0.00000
    207       9.5092      0.00000
    208       9.5712      0.00000
    209       9.6625      0.00000
    210       9.7458      0.00000
    211       9.8144      0.00000
    212       9.8992      0.00000
    213       9.9864      0.00000
    214      10.0325      0.00000
    215      10.1087      0.00000
    216      10.1507      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0388      2.00000
      2     -22.0118      2.00000
      3     -21.9327      2.00000
      4     -21.9311      2.00000
      5     -21.9003      2.00000
      6     -21.8938      2.00000
      7     -21.8299      2.00000
      8     -21.8235      2.00000
      9     -21.8065      2.00000
     10     -21.7994      2.00000
     11     -21.7889      2.00000
     12     -21.7740      2.00000
     13     -20.0358      2.00000
     14     -20.0328      2.00000
     15     -20.0318      2.00000
     16     -20.0277      2.00000
     17     -19.8130      2.00000
     18     -19.7782      2.00000
     19     -19.6553      2.00000
     20     -19.6463      2.00000
     21     -19.6374      2.00000
     22     -19.6328      2.00000
     23     -19.5341      2.00000
     24     -19.5312      2.00000
     25     -19.4984      2.00000
     26     -19.4782      2.00000
     27     -19.4732      2.00000
     28     -19.4711      2.00000
     29     -14.4669      2.00000
     30     -14.4660      2.00000
     31     -14.4630      2.00000
     32     -14.4617      2.00000
     33      -9.8450      2.00000
     34      -9.7943      2.00000
     35      -9.7735      2.00000
     36      -9.7059      2.00000
     37      -9.6739      2.00000
     38      -9.6379      2.00000
     39      -9.5732      2.00000
     40      -9.5263      2.00000
     41      -9.4222      2.00000
     42      -9.2920      2.00000
     43      -9.2447      2.00000
     44      -9.2042      2.00000
     45      -8.7069      2.00000
     46      -8.6963      2.00000
     47      -8.5776      2.00000
     48      -8.5740      2.00000
     49      -8.4444      2.00000
     50      -8.4290      2.00000
     51      -8.2641      2.00000
     52      -8.2578      2.00000
     53      -8.2114      2.00000
     54      -8.1837      2.00000
     55      -8.0538      2.00000
     56      -7.9380      2.00000
     57      -7.5542      2.00000
     58      -7.5183      2.00000
     59      -7.4890      2.00000
     60      -7.4626      2.00000
     61      -7.4229      2.00000
     62      -7.3795      2.00000
     63      -7.3591      2.00000
     64      -7.3423      2.00000
     65      -7.1046      2.00000
     66      -7.1000      2.00000
     67      -7.0731      2.00000
     68      -7.0389      2.00000
     69      -6.7312      2.00000
     70      -6.6753      2.00000
     71      -6.6707      2.00000
     72      -6.6219      2.00000
     73      -6.5956      2.00000
     74      -6.5840      2.00000
     75      -6.4888      2.00000
     76      -6.4870      2.00000
     77      -6.3052      2.00000
     78      -6.3006      2.00000
     79      -6.2250      2.00000
     80      -6.2184      2.00000
     81      -6.0019      2.00000
     82      -5.9204      2.00000
     83      -5.7780      2.00000
     84      -5.7511      2.00000
     85      -5.6540      2.00000
     86      -5.5925      2.00000
     87      -5.5793      2.00000
     88      -5.5470      2.00000
     89      -5.5110      2.00000
     90      -5.4607      2.00000
     91      -5.4117      2.00000
     92      -5.3730      2.00000
     93      -5.2125      2.00000
     94      -5.1965      2.00000
     95      -5.0996      2.00000
     96      -5.0970      2.00000
     97      -4.8522      2.00000
     98      -4.8306      2.00000
     99      -4.7711      2.00000
    100      -4.7234      2.00000
    101      -4.6763      2.00000
    102      -4.6629      2.00000
    103      -4.6125      2.00000
    104      -4.5614      2.00000
    105      -4.5481      2.00000
    106      -4.5125      2.00000
    107      -4.4853      2.00000
    108      -4.4492      2.00000
    109      -4.2618      2.00000
    110      -4.2408      2.00000
    111      -4.2063      2.00000
    112      -4.2027      2.00000
    113      -4.1597      2.00000
    114      -4.0606      2.00000
    115      -4.0584      2.00000
    116      -4.0022      2.00000
    117      -3.4907      2.00000
    118      -3.2127      2.00000
    119      -3.0638      2.00000
    120      -2.9918      2.00000
    121      -2.6184      2.00000
    122      -2.6128      2.00000
    123      -2.5435      2.00000
    124      -2.5337      2.00000
    125      -2.4466      2.00000
    126      -2.4229      2.00000
    127      -2.4093      2.00000
    128      -2.3026      2.00000
    129      -2.3020      2.00000
    130      -2.2635      2.00000
    131      -2.2497      2.00000
    132      -2.1938      2.00000
    133      -2.1836      2.00000
    134      -2.1645      2.00000
    135      -2.1169      2.00000
    136      -2.1049      2.00000
    137      -2.0173      2.00000
    138      -2.0167      2.00000
    139      -1.9463      2.00000
    140      -1.9213      2.00000
    141      -1.8355      2.00000
    142      -1.8173      2.00000
    143      -1.7745      2.00000
    144      -1.7218      2.00000
    145      -1.4759      2.00000
    146      -1.4465      2.00000
    147      -1.2743      2.00000
    148      -1.2669      2.00000
    149      -1.1777      2.00000
    150      -1.1448      2.00000
    151      -1.0642      2.00000
    152      -1.0275      2.00001
    153      -1.0054      2.00005
    154      -0.8848      2.01521
    155      -0.8638      2.02845
    156      -0.8221      2.06437
    157       3.5485      0.00000
    158       3.5730      0.00000
    159       3.7212      0.00000
    160       3.7604      0.00000
    161       3.8019      0.00000
    162       3.8602      0.00000
    163       3.9230      0.00000
    164       3.9592      0.00000
    165       4.1969      0.00000
    166       4.2068      0.00000
    167       4.2894      0.00000
    168       4.3672      0.00000
    169       4.9105      0.00000
    170       5.3492      0.00000
    171       5.5833      0.00000
    172       5.7676      0.00000
    173       6.0288      0.00000
    174       6.1439      0.00000
    175       6.1572      0.00000
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    177       6.3359      0.00000
    178       6.4098      0.00000
    179       6.5723      0.00000
    180       6.7098      0.00000
    181       6.9489      0.00000
    182       6.9763      0.00000
    183       7.1228      0.00000
    184       7.1964      0.00000
    185       7.6626      0.00000
    186       7.6802      0.00000
    187       7.8112      0.00000
    188       7.9215      0.00000
    189       7.9351      0.00000
    190       8.0565      0.00000
    191       8.0913      0.00000
    192       8.1269      0.00000
    193       8.2221      0.00000
    194       8.2394      0.00000
    195       8.3939      0.00000
    196       8.5072      0.00000
    197       8.5408      0.00000
    198       8.6666      0.00000
    199       8.8126      0.00000
    200       8.8975      0.00000
    201       8.9005      0.00000
    202       9.0837      0.00000
    203       9.1812      0.00000
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    205       9.2535      0.00000
    206       9.4708      0.00000
    207       9.5547      0.00000
    208       9.6824      0.00000
    209       9.7505      0.00000
    210       9.8047      0.00000
    211       9.8843      0.00000
    212       9.9217      0.00000
    213       9.9899      0.00000
    214      10.0895      0.00000
    215      10.1245      0.00000
    216      10.2167      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9938      2.00000
      3     -21.9658      2.00000
      4     -21.9525      2.00000
      5     -21.8781      2.00000
      6     -21.8761      2.00000
      7     -21.8428      2.00000
      8     -21.8352      2.00000
      9     -21.8121      2.00000
     10     -21.8012      2.00000
     11     -21.7854      2.00000
     12     -21.7757      2.00000
     13     -20.0348      2.00000
     14     -20.0329      2.00000
     15     -20.0321      2.00000
     16     -20.0277      2.00000
     17     -19.7781      2.00000
     18     -19.7494      2.00000
     19     -19.6997      2.00000
     20     -19.6827      2.00000
     21     -19.6026      2.00000
     22     -19.6013      2.00000
     23     -19.5475      2.00000
     24     -19.5448      2.00000
     25     -19.5060      2.00000
     26     -19.5008      2.00000
     27     -19.4685      2.00000
     28     -19.4641      2.00000
     29     -14.4659      2.00000
     30     -14.4651      2.00000
     31     -14.4638      2.00000
     32     -14.4623      2.00000
     33      -9.8353      2.00000
     34      -9.8051      2.00000
     35      -9.7551      2.00000
     36      -9.7153      2.00000
     37      -9.6377      2.00000
     38      -9.6264      2.00000
     39      -9.5851      2.00000
     40      -9.5588      2.00000
     41      -9.3848      2.00000
     42      -9.2986      2.00000
     43      -9.2658      2.00000
     44      -9.2205      2.00000
     45      -8.7169      2.00000
     46      -8.7064      2.00000
     47      -8.5833      2.00000
     48      -8.5762      2.00000
     49      -8.4110      2.00000
     50      -8.3595      2.00000
     51      -8.3022      2.00000
     52      -8.2770      2.00000
     53      -8.2107      2.00000
     54      -8.1343      2.00000
     55      -8.1132      2.00000
     56      -7.9867      2.00000
     57      -7.5390      2.00000
     58      -7.5193      2.00000
     59      -7.4927      2.00000
     60      -7.4699      2.00000
     61      -7.3988      2.00000
     62      -7.3761      2.00000
     63      -7.3632      2.00000
     64      -7.3449      2.00000
     65      -7.1010      2.00000
     66      -7.0909      2.00000
     67      -7.0762      2.00000
     68      -7.0488      2.00000
     69      -6.7524      2.00000
     70      -6.6889      2.00000
     71      -6.6777      2.00000
     72      -6.6447      2.00000
     73      -6.5742      2.00000
     74      -6.5548      2.00000
     75      -6.4768      2.00000
     76      -6.4294      2.00000
     77      -6.3223      2.00000
     78      -6.3090      2.00000
     79      -6.2454      2.00000
     80      -6.2017      2.00000
     81      -5.9884      2.00000
     82      -5.9265      2.00000
     83      -5.8109      2.00000
     84      -5.7786      2.00000
     85      -5.6411      2.00000
     86      -5.6085      2.00000
     87      -5.5739      2.00000
     88      -5.5395      2.00000
     89      -5.5033      2.00000
     90      -5.4848      2.00000
     91      -5.4169      2.00000
     92      -5.3656      2.00000
     93      -5.2236      2.00000
     94      -5.1641      2.00000
     95      -5.1188      2.00000
     96      -5.1045      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7384      2.00000
    101      -4.6967      2.00000
    102      -4.6694      2.00000
    103      -4.6253      2.00000
    104      -4.6131      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4262      2.00000
    109      -4.2660      2.00000
    110      -4.2483      2.00000
    111      -4.2410      2.00000
    112      -4.2166      2.00000
    113      -4.1150      2.00000
    114      -4.0410      2.00000
    115      -4.0112      2.00000
    116      -3.8818      2.00000
    117      -3.3343      2.00000
    118      -3.1309      2.00000
    119      -2.9353      2.00000
    120      -2.8809      2.00000
    121      -2.8042      2.00000
    122      -2.7640      2.00000
    123      -2.6223      2.00000
    124      -2.5356      2.00000
    125      -2.4783      2.00000
    126      -2.4231      2.00000
    127      -2.3658      2.00000
    128      -2.3336      2.00000
    129      -2.2976      2.00000
    130      -2.2732      2.00000
    131      -2.2434      2.00000
    132      -2.2123      2.00000
    133      -2.1743      2.00000
    134      -2.1129      2.00000
    135      -2.0782      2.00000
    136      -2.0484      2.00000
    137      -2.0132      2.00000
    138      -1.9910      2.00000
    139      -1.9609      2.00000
    140      -1.9285      2.00000
    141      -1.8614      2.00000
    142      -1.8001      2.00000
    143      -1.7549      2.00000
    144      -1.7387      2.00000
    145      -1.4816      2.00000
    146      -1.4475      2.00000
    147      -1.3474      2.00000
    148      -1.2881      2.00000
    149      -1.2334      2.00000
    150      -1.1689      2.00000
    151      -1.1323      2.00000
    152      -1.1037      2.00000
    153      -0.9557      2.00080
    154      -0.8910      2.01234
    155      -0.8299      2.05828
    156      -0.7739      2.02504
    157       3.5957      0.00000
    158       3.6406      0.00000
    159       3.7015      0.00000
    160       3.7618      0.00000
    161       3.8259      0.00000
    162       3.8753      0.00000
    163       3.9050      0.00000
    164       3.9477      0.00000
    165       4.1305      0.00000
    166       4.2149      0.00000
    167       4.2619      0.00000
    168       4.3308      0.00000
    169       5.0677      0.00000
    170       5.4352      0.00000
    171       5.5029      0.00000
    172       5.7116      0.00000
    173       5.8471      0.00000
    174       5.9903      0.00000
    175       6.0473      0.00000
    176       6.1661      0.00000
    177       6.3453      0.00000
    178       6.3967      0.00000
    179       6.4609      0.00000
    180       6.6031      0.00000
    181       7.0560      0.00000
    182       7.1065      0.00000
    183       7.2678      0.00000
    184       7.3402      0.00000
    185       7.6648      0.00000
    186       7.7629      0.00000
    187       7.8532      0.00000
    188       7.9506      0.00000
    189       8.0372      0.00000
    190       8.0684      0.00000
    191       8.1401      0.00000
    192       8.2212      0.00000
    193       8.3414      0.00000
    194       8.3691      0.00000
    195       8.4287      0.00000
    196       8.4792      0.00000
    197       8.6127      0.00000
    198       8.6646      0.00000
    199       8.8266      0.00000
    200       8.9434      0.00000
    201       9.0517      0.00000
    202       9.1140      0.00000
    203       9.1678      0.00000
    204       9.2752      0.00000
    205       9.3036      0.00000
    206       9.4119      0.00000
    207       9.5096      0.00000
    208       9.5710      0.00000
    209       9.6608      0.00000
    210       9.7455      0.00000
    211       9.8147      0.00000
    212       9.8995      0.00000
    213       9.9861      0.00000
    214      10.0329      0.00000
    215      10.1083      0.00000
    216      10.1506      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9937      2.00000
      3     -21.9660      2.00000
      4     -21.9525      2.00000
      5     -21.8780      2.00000
      6     -21.8762      2.00000
      7     -21.8427      2.00000
      8     -21.8353      2.00000
      9     -21.8120      2.00000
     10     -21.8014      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0348      2.00000
     14     -20.0331      2.00000
     15     -20.0319      2.00000
     16     -20.0277      2.00000
     17     -19.7781      2.00000
     18     -19.7493      2.00000
     19     -19.6999      2.00000
     20     -19.6827      2.00000
     21     -19.6026      2.00000
     22     -19.6014      2.00000
     23     -19.5474      2.00000
     24     -19.5447      2.00000
     25     -19.5060      2.00000
     26     -19.5010      2.00000
     27     -19.4689      2.00000
     28     -19.4637      2.00000
     29     -14.4659      2.00000
     30     -14.4651      2.00000
     31     -14.4638      2.00000
     32     -14.4623      2.00000
     33      -9.8353      2.00000
     34      -9.8050      2.00000
     35      -9.7551      2.00000
     36      -9.7154      2.00000
     37      -9.6378      2.00000
     38      -9.6264      2.00000
     39      -9.5847      2.00000
     40      -9.5591      2.00000
     41      -9.3848      2.00000
     42      -9.2985      2.00000
     43      -9.2658      2.00000
     44      -9.2205      2.00000
     45      -8.7180      2.00000
     46      -8.7053      2.00000
     47      -8.5846      2.00000
     48      -8.5749      2.00000
     49      -8.4110      2.00000
     50      -8.3598      2.00000
     51      -8.3020      2.00000
     52      -8.2770      2.00000
     53      -8.2102      2.00000
     54      -8.1347      2.00000
     55      -8.1133      2.00000
     56      -7.9868      2.00000
     57      -7.5385      2.00000
     58      -7.5193      2.00000
     59      -7.4928      2.00000
     60      -7.4702      2.00000
     61      -7.3985      2.00000
     62      -7.3759      2.00000
     63      -7.3638      2.00000
     64      -7.3448      2.00000
     65      -7.0993      2.00000
     66      -7.0918      2.00000
     67      -7.0760      2.00000
     68      -7.0497      2.00000
     69      -6.7524      2.00000
     70      -6.6886      2.00000
     71      -6.6778      2.00000
     72      -6.6449      2.00000
     73      -6.5741      2.00000
     74      -6.5550      2.00000
     75      -6.4767      2.00000
     76      -6.4295      2.00000
     77      -6.3225      2.00000
     78      -6.3091      2.00000
     79      -6.2449      2.00000
     80      -6.2018      2.00000
     81      -5.9884      2.00000
     82      -5.9265      2.00000
     83      -5.8111      2.00000
     84      -5.7783      2.00000
     85      -5.6413      2.00000
     86      -5.6082      2.00000
     87      -5.5738      2.00000
     88      -5.5396      2.00000
     89      -5.5033      2.00000
     90      -5.4848      2.00000
     91      -5.4171      2.00000
     92      -5.3655      2.00000
     93      -5.2234      2.00000
     94      -5.1642      2.00000
     95      -5.1188      2.00000
     96      -5.1046      2.00000
     97      -4.8882      2.00000
     98      -4.8299      2.00000
     99      -4.7762      2.00000
    100      -4.7386      2.00000
    101      -4.6967      2.00000
    102      -4.6693      2.00000
    103      -4.6253      2.00000
    104      -4.6129      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4263      2.00000
    109      -4.2660      2.00000
    110      -4.2482      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1153      2.00000
    114      -4.0409      2.00000
    115      -4.0111      2.00000
    116      -3.8818      2.00000
    117      -3.3344      2.00000
    118      -3.1309      2.00000
    119      -2.9352      2.00000
    120      -2.8809      2.00000
    121      -2.8042      2.00000
    122      -2.7640      2.00000
    123      -2.6223      2.00000
    124      -2.5358      2.00000
    125      -2.4783      2.00000
    126      -2.4232      2.00000
    127      -2.3658      2.00000
    128      -2.3337      2.00000
    129      -2.2977      2.00000
    130      -2.2732      2.00000
    131      -2.2435      2.00000
    132      -2.2124      2.00000
    133      -2.1746      2.00000
    134      -2.1127      2.00000
    135      -2.0782      2.00000
    136      -2.0485      2.00000
    137      -2.0132      2.00000
    138      -1.9911      2.00000
    139      -1.9610      2.00000
    140      -1.9283      2.00000
    141      -1.8613      2.00000
    142      -1.8001      2.00000
    143      -1.7547      2.00000
    144      -1.7386      2.00000
    145      -1.4822      2.00000
    146      -1.4469      2.00000
    147      -1.3475      2.00000
    148      -1.2875      2.00000
    149      -1.2331      2.00000
    150      -1.1692      2.00000
    151      -1.1326      2.00000
    152      -1.1046      2.00000
    153      -0.9546      2.00085
    154      -0.8919      2.01196
    155      -0.8290      2.05904
    156      -0.7743      2.02622
    157       3.5954      0.00000
    158       3.6408      0.00000
    159       3.7018      0.00000
    160       3.7617      0.00000
    161       3.8255      0.00000
    162       3.8757      0.00000
    163       3.9048      0.00000
    164       3.9477      0.00000
    165       4.1305      0.00000
    166       4.2146      0.00000
    167       4.2624      0.00000
    168       4.3307      0.00000
    169       5.0677      0.00000
    170       5.4349      0.00000
    171       5.5031      0.00000
    172       5.7121      0.00000
    173       5.8468      0.00000
    174       5.9912      0.00000
    175       6.0463      0.00000
    176       6.1654      0.00000
    177       6.3452      0.00000
    178       6.3972      0.00000
    179       6.4603      0.00000
    180       6.6040      0.00000
    181       7.0558      0.00000
    182       7.1061      0.00000
    183       7.2681      0.00000
    184       7.3406      0.00000
    185       7.6641      0.00000
    186       7.7624      0.00000
    187       7.8534      0.00000
    188       7.9511      0.00000
    189       8.0366      0.00000
    190       8.0690      0.00000
    191       8.1402      0.00000
    192       8.2225      0.00000
    193       8.3411      0.00000
    194       8.3690      0.00000
    195       8.4288      0.00000
    196       8.4788      0.00000
    197       8.6131      0.00000
    198       8.6648      0.00000
    199       8.8261      0.00000
    200       8.9430      0.00000
    201       9.0510      0.00000
    202       9.1141      0.00000
    203       9.1673      0.00000
    204       9.2750      0.00000
    205       9.3036      0.00000
    206       9.4123      0.00000
    207       9.5098      0.00000
    208       9.5720      0.00000
    209       9.6614      0.00000
    210       9.7458      0.00000
    211       9.8145      0.00000
    212       9.8993      0.00000
    213       9.9862      0.00000
    214      10.0327      0.00000
    215      10.1087      0.00000
    216      10.1505      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.620   0.081   0.000   0.701
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.756   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.231   2.648   0.000   3.879
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.942 131.264  39.663 249.869

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.77
    STRESS:  cpu time    7.52: real time    7.52
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.59553 -2965.73301 -3819.03238    -0.21916    -0.09254    -0.16547
  Hartree  3196.54435  3660.76749  3275.07050     0.02335    -0.00350    -0.02570
  E(xc)   -1437.39517 -1434.99700 -1436.87219    -0.00094     0.00011    -0.00054
  Local   -3195.30873 -4499.18489 -3309.54886     0.10756     0.05097     0.14508
  n-local  -948.35965  -979.41362  -965.26908    -0.00023    -0.00174    -0.00034
  augment   313.69347   319.30025   317.86639     0.00189     0.00132     0.00113
  Kinetic  5261.09733  5254.24847  5293.35162     0.12748     0.02204     0.07914
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.86981     0.18143     0.75975     0.03996    -0.02335     0.03331
  in kB       1.82372     0.38040     1.59296     0.08378    -0.04895     0.06983
  external pressure =        1.27 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.106E-02 0.237E-03 -.583E-03
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 -----------------------------------------------------------------------------------------------
   0.710E-01 -.113E+00 -.870E+02   -.245E-12 -.329E-12 0.817E-13   -.714E-01 0.114E+00 0.868E+02   0.749E-03 -.165E-02 -.165E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008506      0.000598      0.002231
      5.85174      4.41008      7.77832         0.008232     -0.001039      0.002855
      7.23227      0.58482      2.05292        -0.008464     -0.000441      0.002481
      1.49040      7.06570      7.77832         0.008598      0.000919      0.002594
      1.17849      1.78907      2.03720        -0.001848      0.007210      0.002375
      7.54419      5.86146      7.76259         0.001383     -0.006457      0.002842
      5.53982      2.03619      2.03720        -0.002283     -0.006422      0.003049
      3.18285      5.61433      7.76259         0.002805      0.006513      0.002034
      3.88750      5.58035      0.47905        -0.001585      0.001194     -0.001534
      4.83517      2.07017      6.20445         0.001091     -0.001035     -0.001221
      8.24884      5.89543      0.47905        -0.001336     -0.001297     -0.000845
      0.47384      1.75509      6.20445         0.001984      0.001498     -0.001618
      2.19921      7.04183      0.44383         0.003034     -0.000353     -0.001034
      6.52346      0.60869      6.16923        -0.003388      0.000289     -0.000658
      6.56055      4.43396      0.44383         0.002922      0.000400     -0.000343
      2.16213      3.21657      6.16923        -0.002504     -0.000342     -0.001351
      4.95944      4.93485      3.06032         0.002187     -0.004307     -0.005377
      3.76324      2.71567      8.78572        -0.001928      0.004509     -0.006409
      0.59810      6.54093      3.06032         0.002134      0.003853     -0.007419
      8.12457      1.10959      8.78572        -0.001967     -0.004472     -0.005785
      4.40000      4.87738      5.22096         0.000471     -0.005979      0.002427
      4.32268      2.77314     10.94636         0.000046      0.006258      0.002518
      0.03866      6.59841      5.22096        -0.000595      0.008788      0.002213
      8.68401      1.05212     10.94636         0.000198     -0.006219      0.001795
      2.37244      2.12406      1.73943         0.014490     -0.016659     -0.014206
      6.35023      5.52646      7.46483        -0.014089      0.016697     -0.013213
      6.73378      1.70120      1.73943         0.014855      0.016365     -0.013483
      1.98889      5.94933      7.46483        -0.015443     -0.016779     -0.014619
      2.81168      6.04831      0.95156        -0.005579     -0.007042      0.013290
      5.91099      1.60222      6.67695         0.005750      0.007284      0.013136
      7.17302      5.42748      0.95156        -0.005251      0.007110      0.012971
      1.54966      2.22304      6.67695         0.005074     -0.007447      0.013114
      4.70718      4.30298      4.13649        -0.001399      0.014038      0.004674
      4.01549      3.34754      9.86189         0.000818     -0.014457      0.005299
      0.34584      7.17281      4.13649        -0.001523     -0.014325      0.008217
      8.37683      0.47772      9.86189         0.000729      0.014493      0.005024
      2.98832      1.39735      1.17067        -0.001015      0.002264      0.001047
      5.73435      6.25318      6.89606         0.000862     -0.002026      0.001015
      7.34966      2.42791      1.17067        -0.001038     -0.002213      0.001110
      1.37301      5.22261      6.89606         0.000851      0.002317      0.000887
      2.37727      5.57205      1.85315         0.000218      0.001197     -0.000506
      6.34540      2.07847      7.57855        -0.000274     -0.001133     -0.000520
      6.73861      5.90374      1.85315         0.000295     -0.001031     -0.000559
      1.98406      1.74679      7.57855        -0.000284      0.001148     -0.000490
      4.76269      3.19589      4.11436        -0.000178      0.000901     -0.001263
      3.95998      4.45464      9.83976         0.000183     -0.000920     -0.001224
      0.40136      0.62937      4.11436        -0.000047     -0.000690     -0.001594
      8.32132      7.02115      9.83976         0.000189      0.000973     -0.001212
      0.71609      4.85159      3.46300         0.000418      0.003531      0.001634
      8.00658      2.79893      9.18840         0.000767     -0.002425      0.001354
      5.07743      6.62420      3.46300        -0.000901     -0.002145      0.001302
      3.64524      1.02633      9.18840         0.000716      0.002420      0.001382
      0.74117      3.15247      3.13074        -0.006752      0.006188      0.007907
      7.98150      4.49805      8.85614         0.002898     -0.007595      0.007852
      5.10251      0.67279      3.13074        -0.002714     -0.007415      0.007742
      3.62016      6.97773      8.85614         0.002766      0.007551      0.007786
      1.38574      3.72703      4.60455        -0.002895      0.003958     -0.006325
      7.33694      3.92350     10.32994         0.002721     -0.002663     -0.006907
      5.74708      0.09823      4.60455        -0.002632     -0.002442     -0.006932
      2.97560      7.55229     10.32994         0.002697      0.002692     -0.006931
      7.94268      4.68042      4.99747         0.046343     -0.028239     -0.030903
      0.77249      2.97011     10.72287        -0.003597      0.003804     -0.001592
      3.58884      6.79537      4.99747         0.003452      0.003916     -0.001583
      5.13383      0.85515     10.72287        -0.003588     -0.003813     -0.001577
      8.13240      3.03149      5.17369        -0.002415      0.009655     -0.004904
      0.59027      4.61903     10.89909         0.000655     -0.006711     -0.003849
      3.77106      0.79377      5.17369        -0.000698     -0.006718     -0.003836
      4.95161      6.85675     10.89909         0.000624      0.006793     -0.003852
      0.63090      3.88174      3.88237        -0.004558      0.019437      0.019571
      8.09177      3.76879      9.60776        -0.009149      0.005371     -0.001370
      4.99224      7.59405      3.88237         0.009154      0.005272     -0.001492
      3.73043      0.05648      9.60776        -0.009315     -0.005291     -0.001206
      8.04581      3.79255      4.47702        -0.033528     -0.012360      0.010902
      0.67686      3.85797     10.20242         0.010392      0.004154      0.003588
      3.68447      0.03271      4.47702        -0.010418      0.004127      0.003668
      5.03820      7.61781     10.20242         0.010675     -0.004130      0.003123
      4.72373      3.82033      1.26521         0.000716      0.000440     -0.002027
      3.99894      3.83020      6.99060        -0.001284     -0.000834     -0.001343
      0.36239      0.00493      1.26521         0.000512     -0.000819     -0.001173
      8.36028      7.64559      6.99060         0.000061      0.000561     -0.002724
 -----------------------------------------------------------------------------------
    total drift:                                0.000355     -0.001507     -0.158220


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62173383 eV

  energy  without entropy=     -482.63903766  energy(sigma->0) =     -482.62750177

 d Force =-0.5689856E-04[-0.695E-03, 0.581E-03]  d Energy =-0.5583334E-04-0.107E-05
 d Force = 0.3420109E+00[ 0.347E+00, 0.337E+00]  d Ewald  = 0.3420325E+00-0.216E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  52/ 66
  Displacement:        2/  2
  Total:             104/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.89: real time    0.89
     LOOP+:  cpu time   39.67: real time   39.81


----------------------------------------- Iteration  106(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.28: real time    5.28
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.37: real time    5.38

 eigenvalue-minimisations  :  4272
 total energy-change (2. order) : 0.6505232E-03  (-0.3367180E-02)
 number of electron     312.0020639 magnetization 
 augmentation part       51.5854941 magnetization 

 Broyden mixing:
  rms(total) = 0.73611E-02    rms(broyden)= 0.73541E-02
  rms(prec ) = 0.82175E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.42342233
  -Hartree energ DENC   =    -10132.41061792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32373423
  PAW double counting   =     28141.58545858   -28902.72594961
  entropy T*S    EENTRO =         0.01738327
  eigenvalues    EBANDS =     -2544.37686781
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62108310 eV

  energy without entropy =     -482.63846637  energy(sigma->0) =     -482.62687752


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  106(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.51: real time    5.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.59: real time    5.61

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) : 0.1090767E-04  (-0.3735557E-04)
 number of electron     312.0020638 magnetization 
 augmentation part       51.5859239 magnetization 

 Broyden mixing:
  rms(total) = 0.40155E-02    rms(broyden)= 0.40137E-02
  rms(prec ) = 0.44395E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6991
  1.6991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.42342233
  -Hartree energ DENC   =    -10132.32608346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31854406
  PAW double counting   =     28140.61968164   -28901.75760446
  entropy T*S    EENTRO =         0.01732816
  eigenvalues    EBANDS =     -2544.45871429
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62107219 eV

  energy without entropy =     -482.63840036  energy(sigma->0) =     -482.62684825


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  106(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.43: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.51: real time    5.52

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.2320069E-05  (-0.7455343E-05)
 number of electron     312.0020638 magnetization 
 augmentation part       51.5860790 magnetization 

 Broyden mixing:
  rms(total) = 0.14773E-02    rms(broyden)= 0.14767E-02
  rms(prec ) = 0.17035E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4627
  0.9972  1.9282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.42342233
  -Hartree energ DENC   =    -10132.29029246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31645916
  PAW double counting   =     28139.92237188   -28901.05948729
  entropy T*S    EENTRO =         0.01730405
  eigenvalues    EBANDS =     -2544.49320136
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62106987 eV

  energy without entropy =     -482.63837393  energy(sigma->0) =     -482.62683789


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  106(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.78: real time    5.79
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.86: real time    5.88

 eigenvalue-minimisations  :  4944
 total energy-change (2. order) : 0.1346330E-05  (-0.9045179E-06)
 number of electron     312.0020638 magnetization 
 augmentation part       51.5859679 magnetization 

 Broyden mixing:
  rms(total) = 0.77385E-03    rms(broyden)= 0.77377E-03
  rms(prec ) = 0.84371E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5449
  2.4726  1.0810  1.0810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.42342233
  -Hartree energ DENC   =    -10132.29618718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31696817
  PAW double counting   =     28139.78076032   -28900.91921518
  entropy T*S    EENTRO =         0.01732307
  eigenvalues    EBANDS =     -2544.48649387
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62106853 eV

  energy without entropy =     -482.63839160  energy(sigma->0) =     -482.62684288


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  106(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.29: real time    5.29
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.33: real time    5.34

 eigenvalue-minimisations  :  4392
 total energy-change (2. order) :-0.4552708E-06  (-0.2401297E-06)
 number of electron     312.0020638 magnetization 
 augmentation part       51.5859679 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.42342233
  -Hartree energ DENC   =    -10132.28557195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31649726
  PAW double counting   =     28139.57629632   -28900.71387932
  entropy T*S    EENTRO =         0.01732713
  eigenvalues    EBANDS =     -2544.49751456
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62106898 eV

  energy without entropy =     -482.63839611  energy(sigma->0) =     -482.62684469


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8690
   2-  1s   -505.8693
   3-  1s   -505.8693
   4-  1s   -505.8698
   5-  1s   -506.0267
   6-  1s   -506.0273
   7-  1s   -506.0268
   8-  1s   -506.0272
   9-  1s   -506.0321
  10-  1s   -506.0322
  11-  1s   -506.0324
  12-  1s   -506.0316
  13-  1s   -506.1471
  14-  1s   -506.1474
  15-  1s   -506.1471
  16-  1s   -506.1463
  17-  1s   -505.9737
  18-  1s   -505.9741
  19-  1s   -505.9766
  20-  1s   -505.9743
  21-  1s   -505.9161
  22-  1s   -505.9164
  23-  1s   -505.9215
  24-  1s   -505.9167
  25-  1s   -267.2570
  26-  1s   -267.2574
  27-  1s   -267.2572
  28-  1s   -267.2575
  29-  1s   -267.3742
  30-  1s   -267.3743
  31-  1s   -267.3743
  32-  1s   -267.3736
  33-  1s   -267.2748
  34-  1s   -267.2751
  35-  1s   -267.2785
  36-  1s   -267.2753
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3105
  70-  1s   -378.3145
  71-  1s   -378.3147
  72-  1s   -378.3145
  73-  1s   -376.6212
  74-  1s   -376.6142
  75-  1s   -376.6144
  76-  1s   -376.6141
  77-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5718  3p    -77.7691
     
  78-  1s  -9518.5433  2s  -1151.9873  2p   -997.6376  3s   -123.5717  3p    -77.7691
     
  79-  1s  -9518.5441  2s  -1151.9881  2p   -997.6384  3s   -123.5723  3p    -77.7697
     
  80-  1s  -9518.5445  2s  -1151.9885  2p   -997.6388  3s   -123.5729  3p    -77.7702
     

 E-fermi :  -0.6833     XC(G=0):  -8.6686     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0697      2.00000
      2     -22.0260      2.00000
      3     -21.9417      2.00000
      4     -21.9398      2.00000
      5     -21.8685      2.00000
      6     -21.8678      2.00000
      7     -21.8360      2.00000
      8     -21.8240      2.00000
      9     -21.8093      2.00000
     10     -21.7901      2.00000
     11     -21.7843      2.00000
     12     -21.7679      2.00000
     13     -20.0405      2.00000
     14     -20.0338      2.00000
     15     -20.0315      2.00000
     16     -20.0234      2.00000
     17     -19.8457      2.00000
     18     -19.7951      2.00000
     19     -19.6585      2.00000
     20     -19.6541      2.00000
     21     -19.5995      2.00000
     22     -19.5812      2.00000
     23     -19.5571      2.00000
     24     -19.5434      2.00000
     25     -19.5190      2.00000
     26     -19.4690      2.00000
     27     -19.4674      2.00000
     28     -19.4651      2.00000
     29     -14.4690      2.00000
     30     -14.4659      2.00000
     31     -14.4613      2.00000
     32     -14.4401      2.00000
     33      -9.9371      2.00000
     34      -9.8829      2.00000
     35      -9.8638      2.00000
     36      -9.8054      2.00000
     37      -9.7416      2.00000
     38      -9.6711      2.00000
     39      -9.5969      2.00000
     40      -9.5915      2.00000
     41      -9.2701      2.00000
     42      -9.1524      2.00000
     43      -9.1304      2.00000
     44      -9.0392      2.00000
     45      -8.5980      2.00000
     46      -8.5960      2.00000
     47      -8.5909      2.00000
     48      -8.5699      2.00000
     49      -8.5224      2.00000
     50      -8.5216      2.00000
     51      -8.2609      2.00000
     52      -8.2439      2.00000
     53      -8.2309      2.00000
     54      -8.2232      2.00000
     55      -7.8154      2.00000
     56      -7.6445      2.00000
     57      -7.6280      2.00000
     58      -7.6089      2.00000
     59      -7.5385      2.00000
     60      -7.4416      2.00000
     61      -7.4291      2.00000
     62      -7.4185      2.00000
     63      -7.3523      2.00000
     64      -7.3360      2.00000
     65      -7.1506      2.00000
     66      -7.1353      2.00000
     67      -7.1258      2.00000
     68      -7.0470      2.00000
     69      -6.8049      2.00000
     70      -6.7697      2.00000
     71      -6.7388      2.00000
     72      -6.7294      2.00000
     73      -6.6517      2.00000
     74      -6.5499      2.00000
     75      -6.4866      2.00000
     76      -6.3979      2.00000
     77      -6.2661      2.00000
     78      -6.2067      2.00000
     79      -6.1102      2.00000
     80      -6.0831      2.00000
     81      -6.0538      2.00000
     82      -5.9080      2.00000
     83      -5.7580      2.00000
     84      -5.7155      2.00000
     85      -5.6810      2.00000
     86      -5.5976      2.00000
     87      -5.5752      2.00000
     88      -5.5552      2.00000
     89      -5.4953      2.00000
     90      -5.4479      2.00000
     91      -5.4180      2.00000
     92      -5.4027      2.00000
     93      -5.3009      2.00000
     94      -5.2319      2.00000
     95      -5.1424      2.00000
     96      -5.0644      2.00000
     97      -4.9869      2.00000
     98      -4.9593      2.00000
     99      -4.8243      2.00000
    100      -4.7702      2.00000
    101      -4.7552      2.00000
    102      -4.6336      2.00000
    103      -4.5857      2.00000
    104      -4.5694      2.00000
    105      -4.5186      2.00000
    106      -4.4825      2.00000
    107      -4.4398      2.00000
    108      -4.4196      2.00000
    109      -4.2611      2.00000
    110      -4.2435      2.00000
    111      -4.2038      2.00000
    112      -4.1352      2.00000
    113      -4.0991      2.00000
    114      -3.8964      2.00000
    115      -3.7728      2.00000
    116      -3.7676      2.00000
    117      -3.7470      2.00000
    118      -3.3504      2.00000
    119      -2.9822      2.00000
    120      -2.8444      2.00000
    121      -2.8109      2.00000
    122      -2.7222      2.00000
    123      -2.6725      2.00000
    124      -2.6626      2.00000
    125      -2.5901      2.00000
    126      -2.5056      2.00000
    127      -2.4767      2.00000
    128      -2.4442      2.00000
    129      -2.3619      2.00000
    130      -2.3138      2.00000
    131      -2.2927      2.00000
    132      -2.2898      2.00000
    133      -2.2027      2.00000
    134      -2.1686      2.00000
    135      -2.1079      2.00000
    136      -2.0877      2.00000
    137      -2.0764      2.00000
    138      -2.0566      2.00000
    139      -1.8708      2.00000
    140      -1.8650      2.00000
    141      -1.8268      2.00000
    142      -1.6531      2.00000
    143      -1.6415      2.00000
    144      -1.6309      2.00000
    145      -1.3525      2.00000
    146      -1.3066      2.00000
    147      -1.3053      2.00000
    148      -1.2428      2.00000
    149      -1.2404      2.00000
    150      -1.2126      2.00000
    151      -1.1636      2.00000
    152      -1.0558      2.00000
    153      -1.0255      2.00001
    154      -0.8162      2.06804
    155      -0.7469      1.87105
    156      -0.6969      1.22779
    157       3.5926      0.00000
    158       3.6314      0.00000
    159       3.6911      0.00000
    160       3.7628      0.00000
    161       3.7822      0.00000
    162       3.8884      0.00000
    163       4.0245      0.00000
    164       4.0733      0.00000
    165       4.1123      0.00000
    166       4.1253      0.00000
    167       4.2115      0.00000
    168       4.3914      0.00000
    169       4.6190      0.00000
    170       5.1038      0.00000
    171       5.7012      0.00000
    172       5.8614      0.00000
    173       6.0732      0.00000
    174       6.1387      0.00000
    175       6.3195      0.00000
    176       6.3986      0.00000
    177       6.5797      0.00000
    178       6.5967      0.00000
    179       6.7145      0.00000
    180       6.7663      0.00000
    181       6.8685      0.00000
    182       7.1127      0.00000
    183       7.1317      0.00000
    184       7.4111      0.00000
    185       7.4695      0.00000
    186       7.6088      0.00000
    187       7.7282      0.00000
    188       7.7433      0.00000
    189       7.8663      0.00000
    190       7.9203      0.00000
    191       8.0117      0.00000
    192       8.2303      0.00000
    193       8.2319      0.00000
    194       8.2654      0.00000
    195       8.3169      0.00000
    196       8.4360      0.00000
    197       8.5575      0.00000
    198       8.7070      0.00000
    199       8.7356      0.00000
    200       8.7654      0.00000
    201       8.9236      0.00000
    202       9.0868      0.00000
    203       9.2593      0.00000
    204       9.2752      0.00000
    205       9.2780      0.00000
    206       9.3774      0.00000
    207       9.4415      0.00000
    208       9.5942      0.00000
    209       9.7438      0.00000
    210       9.7461      0.00000
    211       9.7598      0.00000
    212       9.9039      0.00000
    213       9.9960      0.00000
    214      10.1693      0.00000
    215      10.1785      0.00000
    216      10.1923      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0434      2.00000
      2     -22.0048      2.00000
      3     -21.9830      2.00000
      4     -21.9604      2.00000
      5     -21.8564      2.00000
      6     -21.8540      2.00000
      7     -21.8366      2.00000
      8     -21.8302      2.00000
      9     -21.8077      2.00000
     10     -21.7999      2.00000
     11     -21.7819      2.00000
     12     -21.7722      2.00000
     13     -20.0379      2.00000
     14     -20.0340      2.00000
     15     -20.0327      2.00000
     16     -20.0239      2.00000
     17     -19.8038      2.00000
     18     -19.7602      2.00000
     19     -19.7130      2.00000
     20     -19.6909      2.00000
     21     -19.5786      2.00000
     22     -19.5610      2.00000
     23     -19.5507      2.00000
     24     -19.5426      2.00000
     25     -19.5158      2.00000
     26     -19.4890      2.00000
     27     -19.4736      2.00000
     28     -19.4723      2.00000
     29     -14.4670      2.00000
     30     -14.4653      2.00000
     31     -14.4631      2.00000
     32     -14.4404      2.00000
     33      -9.9209      2.00000
     34      -9.8910      2.00000
     35      -9.8385      2.00000
     36      -9.8098      2.00000
     37      -9.7193      2.00000
     38      -9.6567      2.00000
     39      -9.6427      2.00000
     40      -9.6179      2.00000
     41      -9.2393      2.00000
     42      -9.1815      2.00000
     43      -9.0575      2.00000
     44      -9.0247      2.00000
     45      -8.6117      2.00000
     46      -8.6022      2.00000
     47      -8.5872      2.00000
     48      -8.5772      2.00000
     49      -8.4774      2.00000
     50      -8.4169      2.00000
     51      -8.2993      2.00000
     52      -8.2583      2.00000
     53      -8.2425      2.00000
     54      -8.1891      2.00000
     55      -8.1102      2.00000
     56      -7.9647      2.00000
     57      -7.5909      2.00000
     58      -7.5267      2.00000
     59      -7.4518      2.00000
     60      -7.4185      2.00000
     61      -7.4175      2.00000
     62      -7.3913      2.00000
     63      -7.3863      2.00000
     64      -7.3548      2.00000
     65      -7.1398      2.00000
     66      -7.1275      2.00000
     67      -7.0782      2.00000
     68      -7.0542      2.00000
     69      -6.7837      2.00000
     70      -6.7299      2.00000
     71      -6.6839      2.00000
     72      -6.6350      2.00000
     73      -6.5892      2.00000
     74      -6.5633      2.00000
     75      -6.4225      2.00000
     76      -6.3957      2.00000
     77      -6.3061      2.00000
     78      -6.2471      2.00000
     79      -6.2127      2.00000
     80      -6.1390      2.00000
     81      -5.9830      2.00000
     82      -5.8488      2.00000
     83      -5.8429      2.00000
     84      -5.7269      2.00000
     85      -5.6898      2.00000
     86      -5.6149      2.00000
     87      -5.5818      2.00000
     88      -5.5561      2.00000
     89      -5.5083      2.00000
     90      -5.4913      2.00000
     91      -5.4284      2.00000
     92      -5.4173      2.00000
     93      -5.1942      2.00000
     94      -5.1597      2.00000
     95      -5.1474      2.00000
     96      -5.0735      2.00000
     97      -4.8653      2.00000
     98      -4.8115      2.00000
     99      -4.7855      2.00000
    100      -4.6904      2.00000
    101      -4.6797      2.00000
    102      -4.6269      2.00000
    103      -4.6244      2.00000
    104      -4.5689      2.00000
    105      -4.5655      2.00000
    106      -4.5120      2.00000
    107      -4.4954      2.00000
    108      -4.4380      2.00000
    109      -4.2511      2.00000
    110      -4.2292      2.00000
    111      -4.1597      2.00000
    112      -4.1436      2.00000
    113      -4.1033      2.00000
    114      -4.0450      2.00000
    115      -4.0240      2.00000
    116      -3.9787      2.00000
    117      -3.6309      2.00000
    118      -3.2890      2.00000
    119      -3.2719      2.00000
    120      -3.1074      2.00000
    121      -2.6453      2.00000
    122      -2.6423      2.00000
    123      -2.5925      2.00000
    124      -2.5403      2.00000
    125      -2.4782      2.00000
    126      -2.4322      2.00000
    127      -2.3999      2.00000
    128      -2.3960      2.00000
    129      -2.3100      2.00000
    130      -2.2706      2.00000
    131      -2.2418      2.00000
    132      -2.2009      2.00000
    133      -2.1940      2.00000
    134      -2.1643      2.00000
    135      -2.1446      2.00000
    136      -2.1199      2.00000
    137      -2.0772      2.00000
    138      -2.0140      2.00000
    139      -1.9759      2.00000
    140      -1.8604      2.00000
    141      -1.8554      2.00000
    142      -1.7261      2.00000
    143      -1.6659      2.00000
    144      -1.6595      2.00000
    145      -1.3637      2.00000
    146      -1.2937      2.00000
    147      -1.2847      2.00000
    148      -1.2706      2.00000
    149      -1.1884      2.00000
    150      -1.1781      2.00000
    151      -1.0899      2.00000
    152      -1.0401      2.00001
    153      -0.9913      2.00012
    154      -0.9054      2.00736
    155      -0.8506      2.03952
    156      -0.8212      2.06504
    157       3.6024      0.00000
    158       3.6730      0.00000
    159       3.7485      0.00000
    160       3.8151      0.00000
    161       3.8478      0.00000
    162       3.8711      0.00000
    163       3.9510      0.00000
    164       3.9861      0.00000
    165       4.0912      0.00000
    166       4.1524      0.00000
    167       4.2190      0.00000
    168       4.3331      0.00000
    169       4.8229      0.00000
    170       5.2863      0.00000
    171       5.2944      0.00000
    172       5.6493      0.00000
    173       6.0297      0.00000
    174       6.0921      0.00000
    175       6.2625      0.00000
    176       6.3023      0.00000
    177       6.5860      0.00000
    178       6.6038      0.00000
    179       6.7457      0.00000
    180       6.8537      0.00000
    181       6.9318      0.00000
    182       7.0512      0.00000
    183       7.1400      0.00000
    184       7.2957      0.00000
    185       7.4426      0.00000
    186       7.5834      0.00000
    187       7.6260      0.00000
    188       7.8719      0.00000
    189       7.9647      0.00000
    190       7.9931      0.00000
    191       8.1634      0.00000
    192       8.1975      0.00000
    193       8.3434      0.00000
    194       8.4212      0.00000
    195       8.4644      0.00000
    196       8.5279      0.00000
    197       8.6261      0.00000
    198       8.7002      0.00000
    199       8.7918      0.00000
    200       8.9026      0.00000
    201       9.0012      0.00000
    202       9.1241      0.00000
    203       9.1621      0.00000
    204       9.2238      0.00000
    205       9.2467      0.00000
    206       9.2971      0.00000
    207       9.3224      0.00000
    208       9.5386      0.00000
    209       9.6514      0.00000
    210       9.7179      0.00000
    211       9.9614      0.00000
    212      10.0183      0.00000
    213      10.0671      0.00000
    214      10.0989      0.00000
    215      10.1417      0.00000
    216      10.1589      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0390      2.00000
      2     -22.0119      2.00000
      3     -21.9327      2.00000
      4     -21.9311      2.00000
      5     -21.9005      2.00000
      6     -21.8940      2.00000
      7     -21.8310      2.00000
      8     -21.8242      2.00000
      9     -21.8070      2.00000
     10     -21.7996      2.00000
     11     -21.7890      2.00000
     12     -21.7745      2.00000
     13     -20.0359      2.00000
     14     -20.0325      2.00000
     15     -20.0319      2.00000
     16     -20.0228      2.00000
     17     -19.8132      2.00000
     18     -19.7783      2.00000
     19     -19.6555      2.00000
     20     -19.6464      2.00000
     21     -19.6375      2.00000
     22     -19.6331      2.00000
     23     -19.5352      2.00000
     24     -19.5322      2.00000
     25     -19.4988      2.00000
     26     -19.4784      2.00000
     27     -19.4732      2.00000
     28     -19.4716      2.00000
     29     -14.4669      2.00000
     30     -14.4653      2.00000
     31     -14.4630      2.00000
     32     -14.4403      2.00000
     33      -9.8450      2.00000
     34      -9.7945      2.00000
     35      -9.7738      2.00000
     36      -9.7060      2.00000
     37      -9.6743      2.00000
     38      -9.6380      2.00000
     39      -9.5736      2.00000
     40      -9.5266      2.00000
     41      -9.4222      2.00000
     42      -9.2923      2.00000
     43      -9.2449      2.00000
     44      -9.2042      2.00000
     45      -8.7069      2.00000
     46      -8.6961      2.00000
     47      -8.5774      2.00000
     48      -8.5738      2.00000
     49      -8.4438      2.00000
     50      -8.4286      2.00000
     51      -8.2628      2.00000
     52      -8.2577      2.00000
     53      -8.2116      2.00000
     54      -8.1825      2.00000
     55      -8.0532      2.00000
     56      -7.9379      2.00000
     57      -7.5539      2.00000
     58      -7.5175      2.00000
     59      -7.4881      2.00000
     60      -7.4607      2.00000
     61      -7.4228      2.00000
     62      -7.3797      2.00000
     63      -7.3591      2.00000
     64      -7.3423      2.00000
     65      -7.1014      2.00000
     66      -7.0959      2.00000
     67      -7.0681      2.00000
     68      -7.0362      2.00000
     69      -6.7314      2.00000
     70      -6.6753      2.00000
     71      -6.6706      2.00000
     72      -6.6218      2.00000
     73      -6.5948      2.00000
     74      -6.5833      2.00000
     75      -6.4892      2.00000
     76      -6.4870      2.00000
     77      -6.3050      2.00000
     78      -6.3006      2.00000
     79      -6.2252      2.00000
     80      -6.2186      2.00000
     81      -6.0022      2.00000
     82      -5.9204      2.00000
     83      -5.7778      2.00000
     84      -5.7510      2.00000
     85      -5.6540      2.00000
     86      -5.5924      2.00000
     87      -5.5794      2.00000
     88      -5.5471      2.00000
     89      -5.5108      2.00000
     90      -5.4599      2.00000
     91      -5.4118      2.00000
     92      -5.3731      2.00000
     93      -5.2113      2.00000
     94      -5.1945      2.00000
     95      -5.0993      2.00000
     96      -5.0957      2.00000
     97      -4.8523      2.00000
     98      -4.8304      2.00000
     99      -4.7713      2.00000
    100      -4.7238      2.00000
    101      -4.6765      2.00000
    102      -4.6632      2.00000
    103      -4.6128      2.00000
    104      -4.5618      2.00000
    105      -4.5484      2.00000
    106      -4.5128      2.00000
    107      -4.4857      2.00000
    108      -4.4495      2.00000
    109      -4.2622      2.00000
    110      -4.2410      2.00000
    111      -4.2063      2.00000
    112      -4.2030      2.00000
    113      -4.1602      2.00000
    114      -4.0606      2.00000
    115      -4.0587      2.00000
    116      -4.0027      2.00000
    117      -3.4909      2.00000
    118      -3.2130      2.00000
    119      -3.0638      2.00000
    120      -2.9920      2.00000
    121      -2.6189      2.00000
    122      -2.6130      2.00000
    123      -2.5437      2.00000
    124      -2.5340      2.00000
    125      -2.4468      2.00000
    126      -2.4231      2.00000
    127      -2.4098      2.00000
    128      -2.3031      2.00000
    129      -2.3023      2.00000
    130      -2.2639      2.00000
    131      -2.2501      2.00000
    132      -2.1939      2.00000
    133      -2.1838      2.00000
    134      -2.1646      2.00000
    135      -2.1171      2.00000
    136      -2.1054      2.00000
    137      -2.0178      2.00000
    138      -2.0173      2.00000
    139      -1.9470      2.00000
    140      -1.9215      2.00000
    141      -1.8356      2.00000
    142      -1.8176      2.00000
    143      -1.7750      2.00000
    144      -1.7222      2.00000
    145      -1.4762      2.00000
    146      -1.4474      2.00000
    147      -1.2751      2.00000
    148      -1.2667      2.00000
    149      -1.1792      2.00000
    150      -1.1429      2.00000
    151      -1.0633      2.00000
    152      -1.0278      2.00001
    153      -1.0060      2.00005
    154      -0.8853      2.01498
    155      -0.8630      2.02913
    156      -0.8223      2.06428
    157       3.5485      0.00000
    158       3.5731      0.00000
    159       3.7209      0.00000
    160       3.7604      0.00000
    161       3.8018      0.00000
    162       3.8598      0.00000
    163       3.9227      0.00000
    164       3.9587      0.00000
    165       4.1964      0.00000
    166       4.2069      0.00000
    167       4.2894      0.00000
    168       4.3670      0.00000
    169       4.9103      0.00000
    170       5.3491      0.00000
    171       5.5832      0.00000
    172       5.7680      0.00000
    173       6.0277      0.00000
    174       6.1443      0.00000
    175       6.1564      0.00000
    176       6.3176      0.00000
    177       6.3358      0.00000
    178       6.4096      0.00000
    179       6.5729      0.00000
    180       6.7106      0.00000
    181       6.9491      0.00000
    182       6.9757      0.00000
    183       7.1217      0.00000
    184       7.1967      0.00000
    185       7.6627      0.00000
    186       7.6810      0.00000
    187       7.8115      0.00000
    188       7.9204      0.00000
    189       7.9335      0.00000
    190       8.0562      0.00000
    191       8.0908      0.00000
    192       8.1271      0.00000
    193       8.2216      0.00000
    194       8.2396      0.00000
    195       8.3923      0.00000
    196       8.5052      0.00000
    197       8.5420      0.00000
    198       8.6657      0.00000
    199       8.8119      0.00000
    200       8.8988      0.00000
    201       8.9010      0.00000
    202       9.0846      0.00000
    203       9.1800      0.00000
    204       9.2033      0.00000
    205       9.2530      0.00000
    206       9.4719      0.00000
    207       9.5515      0.00000
    208       9.6822      0.00000
    209       9.7492      0.00000
    210       9.8027      0.00000
    211       9.8830      0.00000
    212       9.9210      0.00000
    213       9.9898      0.00000
    214      10.0886      0.00000
    215      10.1245      0.00000
    216      10.2165      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9525      2.00000
      5     -21.8785      2.00000
      6     -21.8762      2.00000
      7     -21.8434      2.00000
      8     -21.8356      2.00000
      9     -21.8127      2.00000
     10     -21.8019      2.00000
     11     -21.7859      2.00000
     12     -21.7761      2.00000
     13     -20.0349      2.00000
     14     -20.0330      2.00000
     15     -20.0319      2.00000
     16     -20.0227      2.00000
     17     -19.7783      2.00000
     18     -19.7495      2.00000
     19     -19.7000      2.00000
     20     -19.6827      2.00000
     21     -19.6030      2.00000
     22     -19.6015      2.00000
     23     -19.5483      2.00000
     24     -19.5453      2.00000
     25     -19.5063      2.00000
     26     -19.5013      2.00000
     27     -19.4689      2.00000
     28     -19.4646      2.00000
     29     -14.4659      2.00000
     30     -14.4650      2.00000
     31     -14.4638      2.00000
     32     -14.4403      2.00000
     33      -9.8352      2.00000
     34      -9.8054      2.00000
     35      -9.7556      2.00000
     36      -9.7152      2.00000
     37      -9.6379      2.00000
     38      -9.6266      2.00000
     39      -9.5854      2.00000
     40      -9.5592      2.00000
     41      -9.3848      2.00000
     42      -9.2987      2.00000
     43      -9.2661      2.00000
     44      -9.2206      2.00000
     45      -8.7179      2.00000
     46      -8.7051      2.00000
     47      -8.5843      2.00000
     48      -8.5745      2.00000
     49      -8.4108      2.00000
     50      -8.3597      2.00000
     51      -8.3022      2.00000
     52      -8.2750      2.00000
     53      -8.2100      2.00000
     54      -8.1349      2.00000
     55      -8.1120      2.00000
     56      -7.9858      2.00000
     57      -7.5386      2.00000
     58      -7.5189      2.00000
     59      -7.4919      2.00000
     60      -7.4698      2.00000
     61      -7.3988      2.00000
     62      -7.3755      2.00000
     63      -7.3634      2.00000
     64      -7.3439      2.00000
     65      -7.0976      2.00000
     66      -7.0841      2.00000
     67      -7.0748      2.00000
     68      -7.0450      2.00000
     69      -6.7523      2.00000
     70      -6.6879      2.00000
     71      -6.6777      2.00000
     72      -6.6447      2.00000
     73      -6.5740      2.00000
     74      -6.5550      2.00000
     75      -6.4770      2.00000
     76      -6.4297      2.00000
     77      -6.3222      2.00000
     78      -6.3091      2.00000
     79      -6.2454      2.00000
     80      -6.2021      2.00000
     81      -5.9885      2.00000
     82      -5.9266      2.00000
     83      -5.8108      2.00000
     84      -5.7781      2.00000
     85      -5.6411      2.00000
     86      -5.6081      2.00000
     87      -5.5738      2.00000
     88      -5.5397      2.00000
     89      -5.5029      2.00000
     90      -5.4845      2.00000
     91      -5.4165      2.00000
     92      -5.3659      2.00000
     93      -5.2230      2.00000
     94      -5.1616      2.00000
     95      -5.1178      2.00000
     96      -5.1039      2.00000
     97      -4.8884      2.00000
     98      -4.8302      2.00000
     99      -4.7765      2.00000
    100      -4.7387      2.00000
    101      -4.6971      2.00000
    102      -4.6696      2.00000
    103      -4.6254      2.00000
    104      -4.6134      2.00000
    105      -4.5839      2.00000
    106      -4.5143      2.00000
    107      -4.4631      2.00000
    108      -4.4265      2.00000
    109      -4.2664      2.00000
    110      -4.2487      2.00000
    111      -4.2412      2.00000
    112      -4.2168      2.00000
    113      -4.1152      2.00000
    114      -4.0408      2.00000
    115      -4.0113      2.00000
    116      -3.8823      2.00000
    117      -3.3345      2.00000
    118      -3.1312      2.00000
    119      -2.9354      2.00000
    120      -2.8812      2.00000
    121      -2.8045      2.00000
    122      -2.7642      2.00000
    123      -2.6227      2.00000
    124      -2.5358      2.00000
    125      -2.4788      2.00000
    126      -2.4234      2.00000
    127      -2.3660      2.00000
    128      -2.3341      2.00000
    129      -2.2977      2.00000
    130      -2.2736      2.00000
    131      -2.2439      2.00000
    132      -2.2125      2.00000
    133      -2.1748      2.00000
    134      -2.1133      2.00000
    135      -2.0784      2.00000
    136      -2.0489      2.00000
    137      -2.0138      2.00000
    138      -1.9913      2.00000
    139      -1.9612      2.00000
    140      -1.9284      2.00000
    141      -1.8617      2.00000
    142      -1.8005      2.00000
    143      -1.7555      2.00000
    144      -1.7390      2.00000
    145      -1.4825      2.00000
    146      -1.4477      2.00000
    147      -1.3480      2.00000
    148      -1.2867      2.00000
    149      -1.2328      2.00000
    150      -1.1693      2.00000
    151      -1.1341      2.00000
    152      -1.1053      2.00000
    153      -0.9518      2.00098
    154      -0.8917      2.01209
    155      -0.8297      2.05844
    156      -0.7748      2.02784
    157       3.5955      0.00000
    158       3.6405      0.00000
    159       3.7017      0.00000
    160       3.7616      0.00000
    161       3.8257      0.00000
    162       3.8754      0.00000
    163       3.9046      0.00000
    164       3.9472      0.00000
    165       4.1301      0.00000
    166       4.2146      0.00000
    167       4.2620      0.00000
    168       4.3304      0.00000
    169       5.0678      0.00000
    170       5.4350      0.00000
    171       5.5030      0.00000
    172       5.7115      0.00000
    173       5.8466      0.00000
    174       5.9908      0.00000
    175       6.0468      0.00000
    176       6.1657      0.00000
    177       6.3452      0.00000
    178       6.3964      0.00000
    179       6.4606      0.00000
    180       6.6040      0.00000
    181       7.0562      0.00000
    182       7.1051      0.00000
    183       7.2684      0.00000
    184       7.3400      0.00000
    185       7.6650      0.00000
    186       7.7629      0.00000
    187       7.8530      0.00000
    188       7.9510      0.00000
    189       8.0365      0.00000
    190       8.0692      0.00000
    191       8.1398      0.00000
    192       8.2190      0.00000
    193       8.3399      0.00000
    194       8.3687      0.00000
    195       8.4287      0.00000
    196       8.4794      0.00000
    197       8.6114      0.00000
    198       8.6629      0.00000
    199       8.8269      0.00000
    200       8.9434      0.00000
    201       9.0517      0.00000
    202       9.1144      0.00000
    203       9.1680      0.00000
    204       9.2740      0.00000
    205       9.3033      0.00000
    206       9.4120      0.00000
    207       9.5083      0.00000
    208       9.5714      0.00000
    209       9.6619      0.00000
    210       9.7454      0.00000
    211       9.8138      0.00000
    212       9.8984      0.00000
    213       9.9833      0.00000
    214      10.0330      0.00000
    215      10.1073      0.00000
    216      10.1499      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0434      2.00000
      2     -22.0048      2.00000
      3     -21.9830      2.00000
      4     -21.9604      2.00000
      5     -21.8564      2.00000
      6     -21.8540      2.00000
      7     -21.8366      2.00000
      8     -21.8301      2.00000
      9     -21.8077      2.00000
     10     -21.7999      2.00000
     11     -21.7819      2.00000
     12     -21.7721      2.00000
     13     -20.0381      2.00000
     14     -20.0340      2.00000
     15     -20.0325      2.00000
     16     -20.0239      2.00000
     17     -19.8038      2.00000
     18     -19.7602      2.00000
     19     -19.7130      2.00000
     20     -19.6909      2.00000
     21     -19.5786      2.00000
     22     -19.5610      2.00000
     23     -19.5507      2.00000
     24     -19.5427      2.00000
     25     -19.5158      2.00000
     26     -19.4890      2.00000
     27     -19.4736      2.00000
     28     -19.4723      2.00000
     29     -14.4670      2.00000
     30     -14.4653      2.00000
     31     -14.4630      2.00000
     32     -14.4404      2.00000
     33      -9.9209      2.00000
     34      -9.8910      2.00000
     35      -9.8384      2.00000
     36      -9.8099      2.00000
     37      -9.7192      2.00000
     38      -9.6567      2.00000
     39      -9.6427      2.00000
     40      -9.6179      2.00000
     41      -9.2392      2.00000
     42      -9.1816      2.00000
     43      -9.0574      2.00000
     44      -9.0248      2.00000
     45      -8.6116      2.00000
     46      -8.6023      2.00000
     47      -8.5874      2.00000
     48      -8.5771      2.00000
     49      -8.4771      2.00000
     50      -8.4171      2.00000
     51      -8.2996      2.00000
     52      -8.2577      2.00000
     53      -8.2417      2.00000
     54      -8.1897      2.00000
     55      -8.1110      2.00000
     56      -7.9642      2.00000
     57      -7.5907      2.00000
     58      -7.5272      2.00000
     59      -7.4518      2.00000
     60      -7.4185      2.00000
     61      -7.4175      2.00000
     62      -7.3909      2.00000
     63      -7.3862      2.00000
     64      -7.3549      2.00000
     65      -7.1415      2.00000
     66      -7.1264      2.00000
     67      -7.0765      2.00000
     68      -7.0555      2.00000
     69      -6.7834      2.00000
     70      -6.7304      2.00000
     71      -6.6831      2.00000
     72      -6.6360      2.00000
     73      -6.5885      2.00000
     74      -6.5633      2.00000
     75      -6.4226      2.00000
     76      -6.3959      2.00000
     77      -6.3061      2.00000
     78      -6.2470      2.00000
     79      -6.2127      2.00000
     80      -6.1390      2.00000
     81      -5.9828      2.00000
     82      -5.8489      2.00000
     83      -5.8428      2.00000
     84      -5.7269      2.00000
     85      -5.6895      2.00000
     86      -5.6153      2.00000
     87      -5.5821      2.00000
     88      -5.5563      2.00000
     89      -5.5083      2.00000
     90      -5.4913      2.00000
     91      -5.4288      2.00000
     92      -5.4166      2.00000
     93      -5.1940      2.00000
     94      -5.1602      2.00000
     95      -5.1475      2.00000
     96      -5.0728      2.00000
     97      -4.8654      2.00000
     98      -4.8114      2.00000
     99      -4.7859      2.00000
    100      -4.6903      2.00000
    101      -4.6798      2.00000
    102      -4.6269      2.00000
    103      -4.6243      2.00000
    104      -4.5689      2.00000
    105      -4.5656      2.00000
    106      -4.5120      2.00000
    107      -4.4954      2.00000
    108      -4.4380      2.00000
    109      -4.2512      2.00000
    110      -4.2292      2.00000
    111      -4.1596      2.00000
    112      -4.1437      2.00000
    113      -4.1034      2.00000
    114      -4.0449      2.00000
    115      -4.0240      2.00000
    116      -3.9786      2.00000
    117      -3.6308      2.00000
    118      -3.2891      2.00000
    119      -3.2719      2.00000
    120      -3.1072      2.00000
    121      -2.6448      2.00000
    122      -2.6427      2.00000
    123      -2.5928      2.00000
    124      -2.5399      2.00000
    125      -2.4783      2.00000
    126      -2.4323      2.00000
    127      -2.3998      2.00000
    128      -2.3960      2.00000
    129      -2.3102      2.00000
    130      -2.2703      2.00000
    131      -2.2415      2.00000
    132      -2.2008      2.00000
    133      -2.1939      2.00000
    134      -2.1646      2.00000
    135      -2.1447      2.00000
    136      -2.1200      2.00000
    137      -2.0776      2.00000
    138      -2.0137      2.00000
    139      -1.9758      2.00000
    140      -1.8607      2.00000
    141      -1.8552      2.00000
    142      -1.7259      2.00000
    143      -1.6660      2.00000
    144      -1.6594      2.00000
    145      -1.3639      2.00000
    146      -1.2934      2.00000
    147      -1.2847      2.00000
    148      -1.2700      2.00000
    149      -1.1885      2.00000
    150      -1.1789      2.00000
    151      -1.0906      2.00000
    152      -1.0401      2.00001
    153      -0.9905      2.00012
    154      -0.9052      2.00740
    155      -0.8508      2.03932
    156      -0.8212      2.06503
    157       3.6024      0.00000
    158       3.6730      0.00000
    159       3.7485      0.00000
    160       3.8151      0.00000
    161       3.8478      0.00000
    162       3.8711      0.00000
    163       3.9509      0.00000
    164       3.9862      0.00000
    165       4.0912      0.00000
    166       4.1524      0.00000
    167       4.2191      0.00000
    168       4.3331      0.00000
    169       4.8229      0.00000
    170       5.2864      0.00000
    171       5.2943      0.00000
    172       5.6493      0.00000
    173       6.0299      0.00000
    174       6.0922      0.00000
    175       6.2622      0.00000
    176       6.3020      0.00000
    177       6.5865      0.00000
    178       6.6040      0.00000
    179       6.7457      0.00000
    180       6.8535      0.00000
    181       6.9320      0.00000
    182       7.0513      0.00000
    183       7.1392      0.00000
    184       7.2960      0.00000
    185       7.4431      0.00000
    186       7.5829      0.00000
    187       7.6260      0.00000
    188       7.8725      0.00000
    189       7.9644      0.00000
    190       7.9935      0.00000
    191       8.1629      0.00000
    192       8.1965      0.00000
    193       8.3442      0.00000
    194       8.4215      0.00000
    195       8.4630      0.00000
    196       8.5284      0.00000
    197       8.6266      0.00000
    198       8.7004      0.00000
    199       8.7912      0.00000
    200       8.9028      0.00000
    201       9.0015      0.00000
    202       9.1235      0.00000
    203       9.1618      0.00000
    204       9.2244      0.00000
    205       9.2465      0.00000
    206       9.2974      0.00000
    207       9.3228      0.00000
    208       9.5388      0.00000
    209       9.6522      0.00000
    210       9.7175      0.00000
    211       9.9628      0.00000
    212      10.0195      0.00000
    213      10.0659      0.00000
    214      10.0985      0.00000
    215      10.1423      0.00000
    216      10.1559      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9939      2.00000
      3     -21.9660      2.00000
      4     -21.9526      2.00000
      5     -21.8781      2.00000
      6     -21.8765      2.00000
      7     -21.8434      2.00000
      8     -21.8358      2.00000
      9     -21.8126      2.00000
     10     -21.8018      2.00000
     11     -21.7855      2.00000
     12     -21.7764      2.00000
     13     -20.0350      2.00000
     14     -20.0327      2.00000
     15     -20.0320      2.00000
     16     -20.0228      2.00000
     17     -19.7783      2.00000
     18     -19.7496      2.00000
     19     -19.6999      2.00000
     20     -19.6829      2.00000
     21     -19.6030      2.00000
     22     -19.6015      2.00000
     23     -19.5482      2.00000
     24     -19.5453      2.00000
     25     -19.5065      2.00000
     26     -19.5012      2.00000
     27     -19.4693      2.00000
     28     -19.4642      2.00000
     29     -14.4658      2.00000
     30     -14.4650      2.00000
     31     -14.4637      2.00000
     32     -14.4403      2.00000
     33      -9.8352      2.00000
     34      -9.8054      2.00000
     35      -9.7556      2.00000
     36      -9.7154      2.00000
     37      -9.6380      2.00000
     38      -9.6264      2.00000
     39      -9.5853      2.00000
     40      -9.5593      2.00000
     41      -9.3848      2.00000
     42      -9.2988      2.00000
     43      -9.2661      2.00000
     44      -9.2205      2.00000
     45      -8.7168      2.00000
     46      -8.7064      2.00000
     47      -8.5830      2.00000
     48      -8.5761      2.00000
     49      -8.4106      2.00000
     50      -8.3586      2.00000
     51      -8.3022      2.00000
     52      -8.2758      2.00000
     53      -8.2104      2.00000
     54      -8.1346      2.00000
     55      -8.1114      2.00000
     56      -7.9869      2.00000
     57      -7.5374      2.00000
     58      -7.5194      2.00000
     59      -7.4924      2.00000
     60      -7.4691      2.00000
     61      -7.3979      2.00000
     62      -7.3763      2.00000
     63      -7.3632      2.00000
     64      -7.3447      2.00000
     65      -7.0975      2.00000
     66      -7.0905      2.00000
     67      -7.0678      2.00000
     68      -7.0457      2.00000
     69      -6.7521      2.00000
     70      -6.6888      2.00000
     71      -6.6766      2.00000
     72      -6.6447      2.00000
     73      -6.5744      2.00000
     74      -6.5549      2.00000
     75      -6.4769      2.00000
     76      -6.4302      2.00000
     77      -6.3226      2.00000
     78      -6.3093      2.00000
     79      -6.2447      2.00000
     80      -6.2017      2.00000
     81      -5.9886      2.00000
     82      -5.9264      2.00000
     83      -5.8109      2.00000
     84      -5.7781      2.00000
     85      -5.6407      2.00000
     86      -5.6086      2.00000
     87      -5.5736      2.00000
     88      -5.5395      2.00000
     89      -5.5030      2.00000
     90      -5.4849      2.00000
     91      -5.4170      2.00000
     92      -5.3654      2.00000
     93      -5.2224      2.00000
     94      -5.1642      2.00000
     95      -5.1181      2.00000
     96      -5.1022      2.00000
     97      -4.8878      2.00000
     98      -4.8302      2.00000
     99      -4.7765      2.00000
    100      -4.7386      2.00000
    101      -4.6970      2.00000
    102      -4.6697      2.00000
    103      -4.6257      2.00000
    104      -4.6132      2.00000
    105      -4.5840      2.00000
    106      -4.5141      2.00000
    107      -4.4632      2.00000
    108      -4.4266      2.00000
    109      -4.2663      2.00000
    110      -4.2486      2.00000
    111      -4.2411      2.00000
    112      -4.2168      2.00000
    113      -4.1152      2.00000
    114      -4.0412      2.00000
    115      -4.0116      2.00000
    116      -3.8822      2.00000
    117      -3.3345      2.00000
    118      -3.1313      2.00000
    119      -2.9354      2.00000
    120      -2.8811      2.00000
    121      -2.8041      2.00000
    122      -2.7640      2.00000
    123      -2.6225      2.00000
    124      -2.5359      2.00000
    125      -2.4787      2.00000
    126      -2.4235      2.00000
    127      -2.3662      2.00000
    128      -2.3339      2.00000
    129      -2.2980      2.00000
    130      -2.2737      2.00000
    131      -2.2439      2.00000
    132      -2.2127      2.00000
    133      -2.1750      2.00000
    134      -2.1132      2.00000
    135      -2.0786      2.00000
    136      -2.0488      2.00000
    137      -2.0135      2.00000
    138      -1.9917      2.00000
    139      -1.9612      2.00000
    140      -1.9286      2.00000
    141      -1.8615      2.00000
    142      -1.8005      2.00000
    143      -1.7551      2.00000
    144      -1.7391      2.00000
    145      -1.4822      2.00000
    146      -1.4482      2.00000
    147      -1.3470      2.00000
    148      -1.2883      2.00000
    149      -1.2337      2.00000
    150      -1.1675      2.00000
    151      -1.1340      2.00000
    152      -1.1033      2.00000
    153      -0.9558      2.00080
    154      -0.8895      2.01300
    155      -0.8306      2.05769
    156      -0.7742      2.02575
    157       3.5954      0.00000
    158       3.6407      0.00000
    159       3.7015      0.00000
    160       3.7618      0.00000
    161       3.8255      0.00000
    162       3.8756      0.00000
    163       3.9045      0.00000
    164       3.9473      0.00000
    165       4.1301      0.00000
    166       4.2146      0.00000
    167       4.2620      0.00000
    168       4.3305      0.00000
    169       5.0675      0.00000
    170       5.4354      0.00000
    171       5.5026      0.00000
    172       5.7121      0.00000
    173       5.8464      0.00000
    174       5.9908      0.00000
    175       6.0467      0.00000
    176       6.1656      0.00000
    177       6.3458      0.00000
    178       6.3965      0.00000
    179       6.4615      0.00000
    180       6.6026      0.00000
    181       7.0562      0.00000
    182       7.1048      0.00000
    183       7.2681      0.00000
    184       7.3402      0.00000
    185       7.6643      0.00000
    186       7.7633      0.00000
    187       7.8533      0.00000
    188       7.9511      0.00000
    189       8.0359      0.00000
    190       8.0681      0.00000
    191       8.1402      0.00000
    192       8.2207      0.00000
    193       8.3409      0.00000
    194       8.3691      0.00000
    195       8.4282      0.00000
    196       8.4777      0.00000
    197       8.6123      0.00000
    198       8.6646      0.00000
    199       8.8260      0.00000
    200       8.9432      0.00000
    201       9.0514      0.00000
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    203       9.1678      0.00000
    204       9.2748      0.00000
    205       9.3039      0.00000
    206       9.4116      0.00000
    207       9.5082      0.00000
    208       9.5711      0.00000
    209       9.6594      0.00000
    210       9.7461      0.00000
    211       9.8144      0.00000
    212       9.8991      0.00000
    213       9.9857      0.00000
    214      10.0327      0.00000
    215      10.1064      0.00000
    216      10.1510      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0390      2.00000
      2     -22.0118      2.00000
      3     -21.9327      2.00000
      4     -21.9312      2.00000
      5     -21.9010      2.00000
      6     -21.8937      2.00000
      7     -21.8297      2.00000
      8     -21.8251      2.00000
      9     -21.8079      2.00000
     10     -21.7992      2.00000
     11     -21.7890      2.00000
     12     -21.7744      2.00000
     13     -20.0357      2.00000
     14     -20.0328      2.00000
     15     -20.0319      2.00000
     16     -20.0227      2.00000
     17     -19.8132      2.00000
     18     -19.7782      2.00000
     19     -19.6558      2.00000
     20     -19.6463      2.00000
     21     -19.6378      2.00000
     22     -19.6327      2.00000
     23     -19.5357      2.00000
     24     -19.5311      2.00000
     25     -19.4996      2.00000
     26     -19.4781      2.00000
     27     -19.4732      2.00000
     28     -19.4715      2.00000
     29     -14.4669      2.00000
     30     -14.4653      2.00000
     31     -14.4630      2.00000
     32     -14.4403      2.00000
     33      -9.8452      2.00000
     34      -9.7946      2.00000
     35      -9.7735      2.00000
     36      -9.7059      2.00000
     37      -9.6741      2.00000
     38      -9.6381      2.00000
     39      -9.5740      2.00000
     40      -9.5265      2.00000
     41      -9.4222      2.00000
     42      -9.2922      2.00000
     43      -9.2448      2.00000
     44      -9.2042      2.00000
     45      -8.7069      2.00000
     46      -8.6962      2.00000
     47      -8.5773      2.00000
     48      -8.5735      2.00000
     49      -8.4442      2.00000
     50      -8.4288      2.00000
     51      -8.2640      2.00000
     52      -8.2566      2.00000
     53      -8.2101      2.00000
     54      -8.1831      2.00000
     55      -8.0539      2.00000
     56      -7.9374      2.00000
     57      -7.5537      2.00000
     58      -7.5176      2.00000
     59      -7.4886      2.00000
     60      -7.4611      2.00000
     61      -7.4228      2.00000
     62      -7.3789      2.00000
     63      -7.3588      2.00000
     64      -7.3425      2.00000
     65      -7.1006      2.00000
     66      -7.0947      2.00000
     67      -7.0723      2.00000
     68      -7.0342      2.00000
     69      -6.7314      2.00000
     70      -6.6748      2.00000
     71      -6.6709      2.00000
     72      -6.6220      2.00000
     73      -6.5949      2.00000
     74      -6.5832      2.00000
     75      -6.4898      2.00000
     76      -6.4870      2.00000
     77      -6.3047      2.00000
     78      -6.3007      2.00000
     79      -6.2251      2.00000
     80      -6.2186      2.00000
     81      -6.0020      2.00000
     82      -5.9205      2.00000
     83      -5.7782      2.00000
     84      -5.7507      2.00000
     85      -5.6531      2.00000
     86      -5.5926      2.00000
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     88      -5.5471      2.00000
     89      -5.5111      2.00000
     90      -5.4607      2.00000
     91      -5.4117      2.00000
     92      -5.3730      2.00000
     93      -5.2112      2.00000
     94      -5.1951      2.00000
     95      -5.0993      2.00000
     96      -5.0949      2.00000
     97      -4.8523      2.00000
     98      -4.8307      2.00000
     99      -4.7713      2.00000
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    110      -4.2409      2.00000
    111      -4.2064      2.00000
    112      -4.2032      2.00000
    113      -4.1598      2.00000
    114      -4.0608      2.00000
    115      -4.0587      2.00000
    116      -4.0026      2.00000
    117      -3.4908      2.00000
    118      -3.2130      2.00000
    119      -3.0639      2.00000
    120      -2.9919      2.00000
    121      -2.6188      2.00000
    122      -2.6130      2.00000
    123      -2.5436      2.00000
    124      -2.5339      2.00000
    125      -2.4470      2.00000
    126      -2.4234      2.00000
    127      -2.4096      2.00000
    128      -2.3029      2.00000
    129      -2.3021      2.00000
    130      -2.2643      2.00000
    131      -2.2501      2.00000
    132      -2.1938      2.00000
    133      -2.1839      2.00000
    134      -2.1644      2.00000
    135      -2.1172      2.00000
    136      -2.1053      2.00000
    137      -2.0176      2.00000
    138      -2.0172      2.00000
    139      -1.9468      2.00000
    140      -1.9218      2.00000
    141      -1.8357      2.00000
    142      -1.8175      2.00000
    143      -1.7749      2.00000
    144      -1.7223      2.00000
    145      -1.4765      2.00000
    146      -1.4473      2.00000
    147      -1.2743      2.00000
    148      -1.2674      2.00000
    149      -1.1775      2.00000
    150      -1.1450      2.00000
    151      -1.0642      2.00000
    152      -1.0273      2.00001
    153      -1.0050      2.00005
    154      -0.8852      2.01502
    155      -0.8637      2.02854
    156      -0.8218      2.06463
    157       3.5485      0.00000
    158       3.5730      0.00000
    159       3.7211      0.00000
    160       3.7602      0.00000
    161       3.8016      0.00000
    162       3.8600      0.00000
    163       3.9226      0.00000
    164       3.9588      0.00000
    165       4.1969      0.00000
    166       4.2065      0.00000
    167       4.2891      0.00000
    168       4.3671      0.00000
    169       4.9102      0.00000
    170       5.3492      0.00000
    171       5.5832      0.00000
    172       5.7680      0.00000
    173       6.0284      0.00000
    174       6.1432      0.00000
    175       6.1569      0.00000
    176       6.3169      0.00000
    177       6.3361      0.00000
    178       6.4093      0.00000
    179       6.5734      0.00000
    180       6.7107      0.00000
    181       6.9483      0.00000
    182       6.9762      0.00000
    183       7.1228      0.00000
    184       7.1965      0.00000
    185       7.6625      0.00000
    186       7.6812      0.00000
    187       7.8111      0.00000
    188       7.9207      0.00000
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    190       8.0564      0.00000
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    192       8.1268      0.00000
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    196       8.5046      0.00000
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    198       8.6685      0.00000
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    200       8.8951      0.00000
    201       8.9011      0.00000
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    204       9.2033      0.00000
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    206       9.4686      0.00000
    207       9.5541      0.00000
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    210       9.8022      0.00000
    211       9.8837      0.00000
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    213       9.9897      0.00000
    214      10.0894      0.00000
    215      10.1244      0.00000
    216      10.2168      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9661      2.00000
      4     -21.9525      2.00000
      5     -21.8785      2.00000
      6     -21.8761      2.00000
      7     -21.8429      2.00000
      8     -21.8361      2.00000
      9     -21.8128      2.00000
     10     -21.8018      2.00000
     11     -21.7854      2.00000
     12     -21.7764      2.00000
     13     -20.0347      2.00000
     14     -20.0329      2.00000
     15     -20.0322      2.00000
     16     -20.0227      2.00000
     17     -19.7783      2.00000
     18     -19.7494      2.00000
     19     -19.7001      2.00000
     20     -19.6828      2.00000
     21     -19.6026      2.00000
     22     -19.6019      2.00000
     23     -19.5476      2.00000
     24     -19.5458      2.00000
     25     -19.5068      2.00000
     26     -19.5009      2.00000
     27     -19.4693      2.00000
     28     -19.4642      2.00000
     29     -14.4659      2.00000
     30     -14.4650      2.00000
     31     -14.4638      2.00000
     32     -14.4403      2.00000
     33      -9.8354      2.00000
     34      -9.8054      2.00000
     35      -9.7553      2.00000
     36      -9.7153      2.00000
     37      -9.6381      2.00000
     38      -9.6265      2.00000
     39      -9.5855      2.00000
     40      -9.5592      2.00000
     41      -9.3849      2.00000
     42      -9.2987      2.00000
     43      -9.2661      2.00000
     44      -9.2205      2.00000
     45      -8.7168      2.00000
     46      -8.7064      2.00000
     47      -8.5827      2.00000
     48      -8.5762      2.00000
     49      -8.4106      2.00000
     50      -8.3588      2.00000
     51      -8.3016      2.00000
     52      -8.2767      2.00000
     53      -8.2105      2.00000
     54      -8.1323      2.00000
     55      -8.1132      2.00000
     56      -7.9868      2.00000
     57      -7.5374      2.00000
     58      -7.5194      2.00000
     59      -7.4927      2.00000
     60      -7.4694      2.00000
     61      -7.3986      2.00000
     62      -7.3752      2.00000
     63      -7.3633      2.00000
     64      -7.3444      2.00000
     65      -7.0930      2.00000
     66      -7.0890      2.00000
     67      -7.0756      2.00000
     68      -7.0437      2.00000
     69      -6.7521      2.00000
     70      -6.6882      2.00000
     71      -6.6779      2.00000
     72      -6.6446      2.00000
     73      -6.5748      2.00000
     74      -6.5546      2.00000
     75      -6.4768      2.00000
     76      -6.4300      2.00000
     77      -6.3226      2.00000
     78      -6.3092      2.00000
     79      -6.2445      2.00000
     80      -6.2019      2.00000
     81      -5.9885      2.00000
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     83      -5.8113      2.00000
     84      -5.7783      2.00000
     85      -5.6404      2.00000
     86      -5.6079      2.00000
     87      -5.5733      2.00000
     88      -5.5396      2.00000
     89      -5.5037      2.00000
     90      -5.4846      2.00000
     91      -5.4166      2.00000
     92      -5.3658      2.00000
     93      -5.2232      2.00000
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     95      -5.1175      2.00000
     96      -5.1035      2.00000
     97      -4.8878      2.00000
     98      -4.8302      2.00000
     99      -4.7762      2.00000
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    116      -3.8822      2.00000
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    125      -2.4787      2.00000
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    150      -1.1690      2.00000
    151      -1.1321      2.00000
    152      -1.1032      2.00000
    153      -0.9558      2.00080
    154      -0.8906      2.01254
    155      -0.8304      2.05789
    156      -0.7737      2.02426
    157       3.5954      0.00000
    158       3.6407      0.00000
    159       3.7015      0.00000
    160       3.7618      0.00000
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    165       4.1304      0.00000
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    184       7.3393      0.00000
    185       7.6646      0.00000
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    187       7.8523      0.00000
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    189       8.0366      0.00000
    190       8.0685      0.00000
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    192       8.2212      0.00000
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    203       9.1680      0.00000
    204       9.2754      0.00000
    205       9.3041      0.00000
    206       9.4116      0.00000
    207       9.5076      0.00000
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    209       9.6591      0.00000
    210       9.7458      0.00000
    211       9.8146      0.00000
    212       9.8997      0.00000
    213       9.9866      0.00000
    214      10.0317      0.00000
    215      10.1077      0.00000
    216      10.1491      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9937      2.00000
      3     -21.9661      2.00000
      4     -21.9524      2.00000
      5     -21.8786      2.00000
      6     -21.8763      2.00000
      7     -21.8427      2.00000
      8     -21.8359      2.00000
      9     -21.8131      2.00000
     10     -21.8017      2.00000
     11     -21.7858      2.00000
     12     -21.7762      2.00000
     13     -20.0347      2.00000
     14     -20.0331      2.00000
     15     -20.0320      2.00000
     16     -20.0227      2.00000
     17     -19.7784      2.00000
     18     -19.7493      2.00000
     19     -19.7002      2.00000
     20     -19.6826      2.00000
     21     -19.6026      2.00000
     22     -19.6020      2.00000
     23     -19.5476      2.00000
     24     -19.5459      2.00000
     25     -19.5068      2.00000
     26     -19.5009      2.00000
     27     -19.4689      2.00000
     28     -19.4646      2.00000
     29     -14.4659      2.00000
     30     -14.4650      2.00000
     31     -14.4638      2.00000
     32     -14.4403      2.00000
     33      -9.8354      2.00000
     34      -9.8055      2.00000
     35      -9.7551      2.00000
     36      -9.7154      2.00000
     37      -9.6378      2.00000
     38      -9.6266      2.00000
     39      -9.5857      2.00000
     40      -9.5591      2.00000
     41      -9.3848      2.00000
     42      -9.2987      2.00000
     43      -9.2661      2.00000
     44      -9.2205      2.00000
     45      -8.7179      2.00000
     46      -8.7051      2.00000
     47      -8.5845      2.00000
     48      -8.5742      2.00000
     49      -8.4107      2.00000
     50      -8.3599      2.00000
     51      -8.3010      2.00000
     52      -8.2769      2.00000
     53      -8.2089      2.00000
     54      -8.1347      2.00000
     55      -8.1129      2.00000
     56      -7.9854      2.00000
     57      -7.5386      2.00000
     58      -7.5195      2.00000
     59      -7.4926      2.00000
     60      -7.4684      2.00000
     61      -7.3992      2.00000
     62      -7.3757      2.00000
     63      -7.3622      2.00000
     64      -7.3446      2.00000
     65      -7.0959      2.00000
     66      -7.0877      2.00000
     67      -7.0760      2.00000
     68      -7.0418      2.00000
     69      -6.7525      2.00000
     70      -6.6886      2.00000
     71      -6.6778      2.00000
     72      -6.6440      2.00000
     73      -6.5749      2.00000
     74      -6.5538      2.00000
     75      -6.4769      2.00000
     76      -6.4299      2.00000
     77      -6.3224      2.00000
     78      -6.3089      2.00000
     79      -6.2454      2.00000
     80      -6.2020      2.00000
     81      -5.9885      2.00000
     82      -5.9266      2.00000
     83      -5.8109      2.00000
     84      -5.7781      2.00000
     85      -5.6404      2.00000
     86      -5.6079      2.00000
     87      -5.5738      2.00000
     88      -5.5397      2.00000
     89      -5.5033      2.00000
     90      -5.4852      2.00000
     91      -5.4172      2.00000
     92      -5.3655      2.00000
     93      -5.2218      2.00000
     94      -5.1625      2.00000
     95      -5.1185      2.00000
     96      -5.1028      2.00000
     97      -4.8884      2.00000
     98      -4.8300      2.00000
     99      -4.7767      2.00000
    100      -4.7387      2.00000
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    106      -4.5142      2.00000
    107      -4.4631      2.00000
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    157       3.5955      0.00000
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    213       9.9859      0.00000
    214      10.0283      0.00000
    215      10.1084      0.00000
    216      10.1494      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.561   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.614   0.079   0.000   0.693
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.231   2.644   0.000   3.876
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.936 131.258  39.663 249.857

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.77
    STRESS:  cpu time    7.53: real time    7.53
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.02098 -2965.32825 -3819.15695     0.23835    -0.20789     0.08952
  Hartree  3196.26995  3660.98534  3275.02994     0.09601     0.06521     0.01487
  E(xc)   -1437.38046 -1434.97889 -1436.85738     0.00062     0.00062    -0.00000
  Local   -3194.61894 -4499.86297 -3309.42253    -0.30306     0.00101    -0.07991
  n-local  -948.31967  -979.33886  -965.20626    -0.00094     0.01504    -0.00011
  augment   313.69287   319.29500   317.86364    -0.00103     0.00108    -0.00030
  Kinetic  5261.08276  5254.02003  5293.30775    -0.01707     0.02390    -0.01850
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89928    -0.01486     0.75195     0.01287    -0.10102     0.00557
  in kB       1.88550    -0.03117     1.57661     0.02699    -0.21181     0.01168
  external pressure =        1.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.569E-03 -.472E-03 -.444E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.290E-03 0.362E-03 0.823E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.361E-03 -.255E-03 -.777E-06
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.980E-04 0.851E-04 -.134E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.111E-03 -.247E-03 0.354E-04
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.615E-03 0.799E-03 0.262E-03
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.138E-03 -.584E-03 -.435E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.654E-03 0.359E-03 0.210E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.335E-03 0.377E-03 -.355E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.409E-03 -.740E-03 0.510E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.170E-03 0.268E-03 -.921E-05
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.380E-03 -.137E-02 0.309E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.228E-03 0.576E-04 -.104E-03
   0.641E+02 0.752E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.541E-03 -.354E-03 0.120E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.349E-03 0.194E-03 -.302E-03
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.317E-03 -.144E-03 0.394E-03
   -.820E+02 -.160E+03 -.483E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.330E-03 0.346E-03 -.484E-03
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.331E-03 -.959E-04 0.163E-03
   -.820E+02 0.160E+03 -.481E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.193E-03 -.463E-04 -.172E-04
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.431E-03 -.508E-03 0.124E-03
   0.996E+01 -.161E+03 0.413E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.338E+02   -.988E-03 0.335E-03 0.256E-03
   -.996E+01 0.161E+03 0.414E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   -.134E-03 -.140E-03 -.306E-03
   0.989E+01 0.161E+03 0.412E+01   -.197E+02 -.185E+03 0.297E+02   0.982E+01 0.244E+02 -.339E+02   0.590E-03 0.505E-03 0.115E-02
   -.996E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   0.391E-04 -.311E-03 -.305E-03
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   -.164E-03 -.346E-03 -.172E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.211E-03 0.544E-03 0.541E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.494E+01 0.395E+01   0.262E-03 -.306E-03 -.233E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.494E+01 0.395E+01   -.270E-03 0.312E-03 -.439E-04
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   -.327E-03 0.224E-03 -.534E-04
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.413E-04 -.638E-03 0.207E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.274E-03 0.259E-03 -.162E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.199E-03 -.634E-03 0.242E-03
   -.271E+02 0.110E+03 -.468E+01   0.274E+02 -.118E+03 0.453E+01   -.289E+00 0.777E+01 0.151E+00   -.475E-03 0.542E-04 -.262E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   -.154E-03 0.816E-06 -.139E-04
   -.271E+02 -.110E+03 -.467E+01   0.274E+02 0.118E+03 0.452E+01   -.290E+00 -.777E+01 0.152E+00   0.948E-04 -.176E-03 0.400E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   0.169E-03 -.508E-04 -.407E-04
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.522E-04 -.494E-04 -.214E-04
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.316E+01 -.372E+01 0.292E+01   0.593E-05 0.137E-03 0.101E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.399E-04 -.628E-04 -.594E-04
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.816E-05 0.161E-03 -.257E-04
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.110E-03 0.115E-03 -.991E-05
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.132E-04 -.139E-03 0.827E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.111E-03 0.101E-03 -.707E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.476E-04 -.106E-03 0.243E-04
   -.709E+01 0.548E+02 -.744E+00   0.741E+01 -.604E+02 0.647E+00   -.312E+00 0.569E+01 0.946E-01   -.940E-04 -.104E-03 -.441E-04
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   -.523E-04 0.164E-04 -.164E-04
   -.709E+01 -.548E+02 -.743E+00   0.740E+01 0.605E+02 0.646E+00   -.312E+00 -.569E+01 0.949E-01   0.232E-04 -.590E-04 0.508E-04
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   0.539E-04 0.563E-04 -.143E-04
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.337E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.464E-04 0.486E-03 -.526E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.603E-04 -.424E-04 0.598E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.169E-04 0.172E-03 -.358E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.599E-04 -.650E-04 -.181E-06
   0.361E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.352E+02   -.727E+00 0.464E+01 0.479E+01   -.222E-05 -.228E-03 -.210E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.817E-04 0.343E-04 0.826E-04
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.327E-05 -.574E-04 -.137E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.883E-04 0.161E-04 -.561E-05
   -.389E+02 0.805E+00 -.191E+02   0.436E+02 -.180E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.154E-03 0.248E-04 0.236E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.598E-04 -.483E-05 -.217E-05
   -.389E+02 -.804E+00 -.191E+02   0.436E+02 0.180E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.629E-04 0.240E-04 -.521E-05
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.411E-04 -.647E-05 -.463E-04
   0.219E+02 -.361E+02 -.282E+02   -.227E+02 0.419E+02 0.314E+02   0.811E+00 -.604E+01 -.336E+01   0.463E-03 0.650E-03 -.515E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.128E-04 -.233E-04 -.353E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.175E-03 0.116E-03 0.276E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.678E-06 -.313E-04 -.149E-04
   0.157E+02 0.322E+02 -.305E+02   -.153E+02 -.375E+02 0.352E+02   -.434E+00 0.528E+01 -.467E+01   0.308E-03 -.427E-03 -.788E-05
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.220E-05 0.259E-04 -.347E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.100E-03 -.802E-04 0.236E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.100E-04 0.343E-04 -.271E-04
   -.510E+02 0.373E+00 0.463E+02   0.560E+02 0.828E-01 -.492E+02   -.493E+01 -.466E+00 0.293E+01   -.608E-03 0.524E-03 0.150E-04
   0.511E+02 -.345E+00 0.463E+02   -.561E+02 -.116E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.300E-03 -.274E-04 0.193E-03
   -.511E+02 -.355E+00 0.463E+02   0.560E+02 -.105E+00 -.493E+02   -.495E+01 0.465E+00 0.294E+01   -.989E-04 0.232E-03 -.943E-05
   0.511E+02 0.346E+00 0.463E+02   -.561E+02 0.114E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.296E-03 -.808E-04 -.915E-04
   0.140E+03 0.197E+02 0.357E+01   -.168E+03 -.245E+02 -.190E+02   0.276E+02 0.496E+01 0.155E+02   0.269E-02 -.672E-03 -.328E-02
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.706E-04 0.362E-04 -.911E-04
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.580E-03 0.156E-04 0.297E-04
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.129E-03 0.162E-04 -.231E-04
   -.310E+02 0.555E+01 -.111E+01   0.304E+02 -.570E+01 0.993E+00   0.642E+00 0.146E+00 0.115E+00   -.502E-04 -.302E-03 -.123E-02
   0.310E+02 -.554E+01 -.111E+01   -.304E+02 0.568E+01 0.986E+00   -.641E+00 -.144E+00 0.117E+00   -.158E-02 -.777E-04 0.150E-02
   -.310E+02 -.555E+01 -.111E+01   0.304E+02 0.570E+01 0.983E+00   0.642E+00 -.148E+00 0.118E+00   0.106E-03 -.554E-03 0.335E-03
   0.310E+02 0.551E+01 -.113E+01   -.303E+02 -.565E+01 0.102E+01   -.641E+00 0.139E+00 0.108E+00   0.141E-02 -.111E-03 -.358E-03
 -----------------------------------------------------------------------------------------------
   0.237E-02 -.462E-01 -.870E+02   -.188E-12 -.407E-12 0.281E-12   -.268E-02 0.476E-01 0.868E+02   0.321E-03 -.265E-02 -.126E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008150      0.000389      0.001627
      5.85174      4.41008      7.77832         0.008490     -0.000043      0.003187
      7.23227      0.58482      2.05292        -0.008053     -0.000967      0.002826
      1.49040      7.06570      7.77832         0.007971      0.001239      0.002181
      1.17849      1.78907      2.03720        -0.002210      0.005602      0.001734
      7.54419      5.86146      7.76259         0.002384     -0.005858      0.002659
      5.53982      2.03619      2.03720        -0.001814     -0.006727      0.002936
      3.18285      5.61433      7.76259         0.002044      0.006676      0.001972
      3.88750      5.58035      0.47905        -0.001841      0.001336     -0.001503
      4.83517      2.07017      6.20445         0.001592     -0.001683     -0.000995
      8.24884      5.89543      0.47905        -0.000927     -0.001052     -0.000833
      0.47384      1.75509      6.20445         0.001626     -0.000199     -0.002041
      2.19921      7.04183      0.44383         0.002794     -0.000287     -0.000999
      6.52346      0.60869      6.16923        -0.002552     -0.000412     -0.001127
      6.56055      4.43396      0.44383         0.003140      0.000607     -0.000432
      2.16213      3.21657      6.16923        -0.002751     -0.000726     -0.000641
      4.95944      4.93485      3.06032         0.001855     -0.004226     -0.005532
      3.76324      2.71567      8.78572        -0.001933      0.004504     -0.006362
      0.59810      6.54093      3.06032         0.000578      0.005966     -0.002611
      8.12457      1.10959      8.78572        -0.001951     -0.004525     -0.006046
      4.40000      4.87738      5.22096        -0.000036     -0.006059      0.002195
      4.32268      2.77314     10.94636         0.000083      0.006303      0.002393
      0.03866      6.59841      5.22096        -0.003478      0.003432      0.005526
      8.68401      1.05212     10.94636         0.000144     -0.006244      0.001691
      2.37244      2.12406      1.73943         0.014672     -0.016284     -0.014013
      6.35023      5.52646      7.46483        -0.015224      0.015350     -0.013963
      6.73378      1.70120      1.73943         0.014311      0.016974     -0.013652
      1.98889      5.94933      7.46483        -0.014404     -0.016922     -0.014373
      2.81168      6.04831      0.95156        -0.005261     -0.007214      0.013237
      5.91099      1.60222      6.67695         0.005125      0.008371      0.013370
      7.17302      5.42748      0.95156        -0.005773      0.006871      0.013290
      1.54966      2.22304      6.67695         0.005735     -0.006788      0.013009
      4.70718      4.30298      4.13649        -0.000501      0.014127      0.005221
      4.01549      3.34754      9.86189         0.000842     -0.014510      0.005315
      0.34584      7.17281      4.13649         0.001458     -0.013328     -0.002380
      8.37683      0.47772      9.86189         0.000763      0.014409      0.005159
      2.98832      1.39735      1.17067        -0.000904      0.002204      0.001024
      5.73435      6.25318      6.89606         0.000945     -0.002206      0.001031
      7.34966      2.42791      1.17067        -0.001025     -0.002235      0.001116
      1.37301      5.22261      6.89606         0.000969      0.001945      0.000990
      2.37727      5.57205      1.85315         0.000338      0.001018     -0.000534
      6.34540      2.07847      7.57855        -0.000295     -0.001149     -0.000654
      6.73861      5.90374      1.85315         0.000248     -0.001182     -0.000572
      1.98406      1.74679      7.57855        -0.000339      0.001168     -0.000466
      4.76269      3.19589      4.11436        -0.000178      0.001113     -0.001262
      3.95998      4.45464      9.83976         0.000194     -0.000931     -0.001229
      0.40136      0.62937      4.11436         0.000058     -0.001378     -0.000440
      8.32132      7.02115      9.83976         0.000188      0.000942     -0.001228
      0.71609      4.85159      3.46300         0.000078     -0.000278      0.001338
      8.00658      2.79893      9.18840         0.000755     -0.002305      0.001294
      5.07743      6.62420      3.46300        -0.000838     -0.002599      0.001292
      3.64524      1.02633      9.18840         0.000731      0.002478      0.001369
      0.74117      3.15247      3.13074        -0.001899      0.008852      0.008059
      7.98150      4.49805      8.85614         0.002872     -0.007705      0.007777
      5.10251      0.67279      3.13074        -0.002767     -0.007347      0.007725
      3.62016      6.97773      8.85614         0.002829      0.007585      0.007831
      1.38574      3.72703      4.60455        -0.002897      0.003405     -0.008356
      7.33694      3.92350     10.32994         0.002730     -0.002682     -0.006926
      5.74708      0.09823      4.60455        -0.002855     -0.002489     -0.006941
      2.97560      7.55229     10.32994         0.002712      0.002701     -0.006924
      7.95018      4.68792      4.99747         0.026744     -0.222057     -0.102867
      0.77249      2.97011     10.72287        -0.003574      0.003847     -0.001561
      3.58884      6.79537      4.99747         0.003695      0.003727     -0.001575
      5.13383      0.85515     10.72287        -0.003608     -0.003809     -0.001591
      8.13240      3.03149      5.17369        -0.000522      0.022870      0.007983
      0.59027      4.61903     10.89909         0.000681     -0.006766     -0.003836
      3.77106      0.79377      5.17369        -0.000682     -0.006626     -0.003865
      4.95161      6.85675     10.89909         0.000617      0.006790     -0.003860
      0.63090      3.88174      3.88237         0.013722     -0.009217     -0.003022
      8.09177      3.76879      9.60776        -0.009203      0.005363     -0.001440
      4.99224      7.59405      3.88237         0.009043      0.005319     -0.001524
      3.73043      0.05648      9.60776        -0.009307     -0.005311     -0.001214
      8.04581      3.79255      4.47702        -0.038287      0.202709      0.096404
      0.67686      3.85797     10.20242         0.010455      0.004165      0.003609
      3.68447      0.03271      4.47702        -0.010449      0.004146      0.003724
      5.03820      7.61781     10.20242         0.010678     -0.004131      0.003109
      4.72373      3.82033      1.26521         0.000560      0.000539     -0.001527
      3.99894      3.83020      6.99060        -0.000771     -0.000778     -0.001958
      0.36239      0.00493      1.26521         0.000573      0.000101     -0.002447
      8.36028      7.64559      6.99060        -0.000767      0.002093      0.000119
 -----------------------------------------------------------------------------------
    total drift:                                0.000014     -0.001273     -0.157274


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62106898 eV

  energy  without entropy=     -482.63839611  energy(sigma->0) =     -482.62684469

 d Force =-0.6645326E-03[-0.146E-02, 0.136E-03]  d Energy =-0.6648450E-03 0.312E-06
 d Force = 0.1452318E+00[ 0.144E+00, 0.147E+00]  d Ewald  = 0.1452482E+00-0.164E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  53/ 66
  Displacement:        1/  2
  Total:             105/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.88: real time    0.88
     LOOP+:  cpu time   40.45: real time   40.61


----------------------------------------- Iteration  107(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.34: real time    5.34
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.42: real time    5.43

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.2418760E-03  (-0.5077229E-02)
 number of electron     312.0020666 magnetization 
 augmentation part       51.5886605 magnetization 

 Broyden mixing:
  rms(total) = 0.13736E-01    rms(broyden)= 0.13728E-01
  rms(prec ) = 0.15585E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.78205348
  -Hartree energ DENC   =    -10132.49080373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33801790
  PAW double counting   =     28139.56839162   -28900.70608056
  entropy T*S    EENTRO =         0.01704719
  eigenvalues    EBANDS =     -2544.95502782
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62131040 eV

  energy without entropy =     -482.63835760  energy(sigma->0) =     -482.62699280


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  107(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.50: real time    5.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.57: real time    5.58

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) : 0.1719258E-03  (-0.1002219E-03)
 number of electron     312.0020666 magnetization 
 augmentation part       51.5878946 magnetization 

 Broyden mixing:
  rms(total) = 0.71209E-02    rms(broyden)= 0.71184E-02
  rms(prec ) = 0.78855E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7007
  1.7007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.78205348
  -Hartree energ DENC   =    -10132.67332519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34914058
  PAW double counting   =     28141.72874166   -28902.87259760
  entropy T*S    EENTRO =         0.01715376
  eigenvalues    EBANDS =     -2544.77739667
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62113848 eV

  energy without entropy =     -482.63829223  energy(sigma->0) =     -482.62685640


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  107(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.41: real time    5.41
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.48: real time    5.50

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.2801515E-04  (-0.2866699E-04)
 number of electron     312.0020667 magnetization 
 augmentation part       51.5875465 magnetization 

 Broyden mixing:
  rms(total) = 0.26369E-02    rms(broyden)= 0.26353E-02
  rms(prec ) = 0.30076E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4830
  1.1587  1.8073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.78205348
  -Hartree energ DENC   =    -10132.76260643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35436838
  PAW double counting   =     28143.38556547   -28904.53031567
  entropy T*S    EENTRO =         0.01720312
  eigenvalues    EBANDS =     -2544.69247033
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62111046 eV

  energy without entropy =     -482.63831358  energy(sigma->0) =     -482.62684484


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  107(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.83: real time    5.84
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.91: real time    5.92

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) : 0.5731472E-05  (-0.3789407E-05)
 number of electron     312.0020667 magnetization 
 augmentation part       51.5877638 magnetization 

 Broyden mixing:
  rms(total) = 0.13023E-02    rms(broyden)= 0.13021E-02
  rms(prec ) = 0.13956E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5527
  2.4111  1.1235  1.1235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.78205348
  -Hartree energ DENC   =    -10132.74392635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35300366
  PAW double counting   =     28143.74748265   -28904.88955032
  entropy T*S    EENTRO =         0.01716311
  eigenvalues    EBANDS =     -2544.71242248
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62110473 eV

  energy without entropy =     -482.63826784  energy(sigma->0) =     -482.62682577


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  107(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.20: real time    5.20
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.24: real time    5.26

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.6690007E-06  (-0.6549705E-06)
 number of electron     312.0020667 magnetization 
 augmentation part       51.5877638 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.78205348
  -Hartree energ DENC   =    -10132.76633232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35411566
  PAW double counting   =     28144.18137156   -28905.32501682
  entropy T*S    EENTRO =         0.01716188
  eigenvalues    EBANDS =     -2544.68955035
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62110540 eV

  energy without entropy =     -482.63826728  energy(sigma->0) =     -482.62682603


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8694
   2-  1s   -505.8693
   3-  1s   -505.8692
   4-  1s   -505.8688
   5-  1s   -506.0271
   6-  1s   -506.0267
   7-  1s   -506.0271
   8-  1s   -506.0267
   9-  1s   -506.0320
  10-  1s   -506.0320
  11-  1s   -506.0317
  12-  1s   -506.0324
  13-  1s   -506.1469
  14-  1s   -506.1466
  15-  1s   -506.1468
  16-  1s   -506.1475
  17-  1s   -505.9744
  18-  1s   -505.9741
  19-  1s   -505.9714
  20-  1s   -505.9738
  21-  1s   -505.9167
  22-  1s   -505.9164
  23-  1s   -505.9111
  24-  1s   -505.9161
  25-  1s   -267.2576
  26-  1s   -267.2572
  27-  1s   -267.2574
  28-  1s   -267.2571
  29-  1s   -267.3741
  30-  1s   -267.3741
  31-  1s   -267.3740
  32-  1s   -267.3746
  33-  1s   -267.2755
  34-  1s   -267.2752
  35-  1s   -267.2716
  36-  1s   -267.2750
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3179
  70-  1s   -378.3144
  71-  1s   -378.3142
  72-  1s   -378.3144
  73-  1s   -376.6053
  74-  1s   -376.6138
  75-  1s   -376.6137
  76-  1s   -376.6139
  77-  1s  -9518.5430  2s  -1151.9871  2p   -997.6374  3s   -123.5716  3p    -77.7690
     
  78-  1s  -9518.5435  2s  -1151.9875  2p   -997.6378  3s   -123.5719  3p    -77.7692
     
  79-  1s  -9518.5423  2s  -1151.9864  2p   -997.6367  3s   -123.5710  3p    -77.7684
     
  80-  1s  -9518.5422  2s  -1151.9863  2p   -997.6366  3s   -123.5707  3p    -77.7681
     

 E-fermi :  -0.6834     XC(G=0):  -8.6682     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0695      2.00000
      2     -22.0260      2.00000
      3     -21.9418      2.00000
      4     -21.9399      2.00000
      5     -21.8683      2.00000
      6     -21.8675      2.00000
      7     -21.8344      2.00000
      8     -21.8223      2.00000
      9     -21.8079      2.00000
     10     -21.7901      2.00000
     11     -21.7843      2.00000
     12     -21.7667      2.00000
     13     -20.0463      2.00000
     14     -20.0375      2.00000
     15     -20.0329      2.00000
     16     -20.0313      2.00000
     17     -19.8458      2.00000
     18     -19.7951      2.00000
     19     -19.6586      2.00000
     20     -19.6542      2.00000
     21     -19.5993      2.00000
     22     -19.5809      2.00000
     23     -19.5554      2.00000
     24     -19.5417      2.00000
     25     -19.5176      2.00000
     26     -19.4678      2.00000
     27     -19.4673      2.00000
     28     -19.4650      2.00000
     29     -14.4896      2.00000
     30     -14.4688      2.00000
     31     -14.4643      2.00000
     32     -14.4612      2.00000
     33      -9.9370      2.00000
     34      -9.8831      2.00000
     35      -9.8640      2.00000
     36      -9.8054      2.00000
     37      -9.7414      2.00000
     38      -9.6707      2.00000
     39      -9.5968      2.00000
     40      -9.5913      2.00000
     41      -9.2702      2.00000
     42      -9.1523      2.00000
     43      -9.1300      2.00000
     44      -9.0392      2.00000
     45      -8.5992      2.00000
     46      -8.5973      2.00000
     47      -8.5923      2.00000
     48      -8.5715      2.00000
     49      -8.5231      2.00000
     50      -8.5222      2.00000
     51      -8.2631      2.00000
     52      -8.2464      2.00000
     53      -8.2328      2.00000
     54      -8.2254      2.00000
     55      -7.8150      2.00000
     56      -7.6454      2.00000
     57      -7.6282      2.00000
     58      -7.6093      2.00000
     59      -7.5383      2.00000
     60      -7.4440      2.00000
     61      -7.4299      2.00000
     62      -7.4207      2.00000
     63      -7.3518      2.00000
     64      -7.3362      2.00000
     65      -7.1559      2.00000
     66      -7.1387      2.00000
     67      -7.1310      2.00000
     68      -7.0498      2.00000
     69      -6.8071      2.00000
     70      -6.7703      2.00000
     71      -6.7399      2.00000
     72      -6.7280      2.00000
     73      -6.6540      2.00000
     74      -6.5489      2.00000
     75      -6.4856      2.00000
     76      -6.3973      2.00000
     77      -6.2656      2.00000
     78      -6.2072      2.00000
     79      -6.1106      2.00000
     80      -6.0830      2.00000
     81      -6.0536      2.00000
     82      -5.9078      2.00000
     83      -5.7571      2.00000
     84      -5.7160      2.00000
     85      -5.6816      2.00000
     86      -5.5980      2.00000
     87      -5.5756      2.00000
     88      -5.5556      2.00000
     89      -5.4951      2.00000
     90      -5.4485      2.00000
     91      -5.4178      2.00000
     92      -5.4023      2.00000
     93      -5.3025      2.00000
     94      -5.2356      2.00000
     95      -5.1438      2.00000
     96      -5.0670      2.00000
     97      -4.9865      2.00000
     98      -4.9594      2.00000
     99      -4.8250      2.00000
    100      -4.7695      2.00000
    101      -4.7547      2.00000
    102      -4.6329      2.00000
    103      -4.5849      2.00000
    104      -4.5691      2.00000
    105      -4.5181      2.00000
    106      -4.4817      2.00000
    107      -4.4391      2.00000
    108      -4.4189      2.00000
    109      -4.2603      2.00000
    110      -4.2429      2.00000
    111      -4.2036      2.00000
    112      -4.1356      2.00000
    113      -4.0994      2.00000
    114      -3.8956      2.00000
    115      -3.7721      2.00000
    116      -3.7671      2.00000
    117      -3.7463      2.00000
    118      -3.3494      2.00000
    119      -2.9819      2.00000
    120      -2.8442      2.00000
    121      -2.8102      2.00000
    122      -2.7216      2.00000
    123      -2.6720      2.00000
    124      -2.6622      2.00000
    125      -2.5901      2.00000
    126      -2.5051      2.00000
    127      -2.4767      2.00000
    128      -2.4441      2.00000
    129      -2.3610      2.00000
    130      -2.3125      2.00000
    131      -2.2923      2.00000
    132      -2.2892      2.00000
    133      -2.2025      2.00000
    134      -2.1677      2.00000
    135      -2.1077      2.00000
    136      -2.0873      2.00000
    137      -2.0756      2.00000
    138      -2.0553      2.00000
    139      -1.8704      2.00000
    140      -1.8643      2.00000
    141      -1.8265      2.00000
    142      -1.6537      2.00000
    143      -1.6413      2.00000
    144      -1.6298      2.00000
    145      -1.3525      2.00000
    146      -1.3067      2.00000
    147      -1.3057      2.00000
    148      -1.2433      2.00000
    149      -1.2416      2.00000
    150      -1.2158      2.00000
    151      -1.1655      2.00000
    152      -1.0593      2.00000
    153      -1.0290      2.00001
    154      -0.8152      2.06855
    155      -0.7470      1.87121
    156      -0.6975      1.23585
    157       3.5925      0.00000
    158       3.6314      0.00000
    159       3.6919      0.00000
    160       3.7630      0.00000
    161       3.7825      0.00000
    162       3.8893      0.00000
    163       4.0244      0.00000
    164       4.0732      0.00000
    165       4.1132      0.00000
    166       4.1262      0.00000
    167       4.2118      0.00000
    168       4.3920      0.00000
    169       4.6196      0.00000
    170       5.1045      0.00000
    171       5.7018      0.00000
    172       5.8614      0.00000
    173       6.0749      0.00000
    174       6.1393      0.00000
    175       6.3194      0.00000
    176       6.3983      0.00000
    177       6.5799      0.00000
    178       6.5969      0.00000
    179       6.7144      0.00000
    180       6.7676      0.00000
    181       6.8677      0.00000
    182       7.1122      0.00000
    183       7.1320      0.00000
    184       7.4115      0.00000
    185       7.4691      0.00000
    186       7.6087      0.00000
    187       7.7309      0.00000
    188       7.7434      0.00000
    189       7.8686      0.00000
    190       7.9224      0.00000
    191       8.0123      0.00000
    192       8.2317      0.00000
    193       8.2331      0.00000
    194       8.2646      0.00000
    195       8.3178      0.00000
    196       8.4389      0.00000
    197       8.5601      0.00000
    198       8.7088      0.00000
    199       8.7356      0.00000
    200       8.7639      0.00000
    201       8.9247      0.00000
    202       9.0859      0.00000
    203       9.2601      0.00000
    204       9.2759      0.00000
    205       9.2832      0.00000
    206       9.3813      0.00000
    207       9.4458      0.00000
    208       9.5978      0.00000
    209       9.7448      0.00000
    210       9.7483      0.00000
    211       9.7594      0.00000
    212       9.9046      0.00000
    213       9.9982      0.00000
    214      10.1752      0.00000
    215      10.1830      0.00000
    216      10.1923      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0048      2.00000
      3     -21.9829      2.00000
      4     -21.9605      2.00000
      5     -21.8560      2.00000
      6     -21.8536      2.00000
      7     -21.8357      2.00000
      8     -21.8290      2.00000
      9     -21.8065      2.00000
     10     -21.7995      2.00000
     11     -21.7813      2.00000
     12     -21.7711      2.00000
     13     -20.0449      2.00000
     14     -20.0365      2.00000
     15     -20.0337      2.00000
     16     -20.0322      2.00000
     17     -19.8038      2.00000
     18     -19.7603      2.00000
     19     -19.7129      2.00000
     20     -19.6909      2.00000
     21     -19.5782      2.00000
     22     -19.5604      2.00000
     23     -19.5497      2.00000
     24     -19.5412      2.00000
     25     -19.5147      2.00000
     26     -19.4888      2.00000
     27     -19.4731      2.00000
     28     -19.4713      2.00000
     29     -14.4890      2.00000
     30     -14.4668      2.00000
     31     -14.4646      2.00000
     32     -14.4629      2.00000
     33      -9.9208      2.00000
     34      -9.8911      2.00000
     35      -9.8386      2.00000
     36      -9.8099      2.00000
     37      -9.7191      2.00000
     38      -9.6564      2.00000
     39      -9.6426      2.00000
     40      -9.6177      2.00000
     41      -9.2393      2.00000
     42      -9.1816      2.00000
     43      -9.0572      2.00000
     44      -9.0247      2.00000
     45      -8.6126      2.00000
     46      -8.6035      2.00000
     47      -8.5892      2.00000
     48      -8.5788      2.00000
     49      -8.4776      2.00000
     50      -8.4175      2.00000
     51      -8.3008      2.00000
     52      -8.2597      2.00000
     53      -8.2440      2.00000
     54      -8.1919      2.00000
     55      -8.1119      2.00000
     56      -7.9647      2.00000
     57      -7.5919      2.00000
     58      -7.5281      2.00000
     59      -7.4519      2.00000
     60      -7.4193      2.00000
     61      -7.4183      2.00000
     62      -7.3910      2.00000
     63      -7.3874      2.00000
     64      -7.3547      2.00000
     65      -7.1471      2.00000
     66      -7.1310      2.00000
     67      -7.0816      2.00000
     68      -7.0595      2.00000
     69      -6.7840      2.00000
     70      -6.7308      2.00000
     71      -6.6843      2.00000
     72      -6.6372      2.00000
     73      -6.5883      2.00000
     74      -6.5625      2.00000
     75      -6.4220      2.00000
     76      -6.3952      2.00000
     77      -6.3059      2.00000
     78      -6.2464      2.00000
     79      -6.2126      2.00000
     80      -6.1386      2.00000
     81      -5.9827      2.00000
     82      -5.8489      2.00000
     83      -5.8422      2.00000
     84      -5.7271      2.00000
     85      -5.6905      2.00000
     86      -5.6164      2.00000
     87      -5.5830      2.00000
     88      -5.5572      2.00000
     89      -5.5080      2.00000
     90      -5.4914      2.00000
     91      -5.4294      2.00000
     92      -5.4173      2.00000
     93      -5.1956      2.00000
     94      -5.1626      2.00000
     95      -5.1491      2.00000
     96      -5.0755      2.00000
     97      -4.8648      2.00000
     98      -4.8110      2.00000
     99      -4.7860      2.00000
    100      -4.6897      2.00000
    101      -4.6792      2.00000
    102      -4.6262      2.00000
    103      -4.6240      2.00000
    104      -4.5683      2.00000
    105      -4.5648      2.00000
    106      -4.5113      2.00000
    107      -4.4946      2.00000
    108      -4.4372      2.00000
    109      -4.2504      2.00000
    110      -4.2287      2.00000
    111      -4.1594      2.00000
    112      -4.1436      2.00000
    113      -4.1037      2.00000
    114      -4.0447      2.00000
    115      -4.0237      2.00000
    116      -3.9780      2.00000
    117      -3.6302      2.00000
    118      -3.2882      2.00000
    119      -3.2715      2.00000
    120      -3.1067      2.00000
    121      -2.6441      2.00000
    122      -2.6421      2.00000
    123      -2.5921      2.00000
    124      -2.5391      2.00000
    125      -2.4781      2.00000
    126      -2.4317      2.00000
    127      -2.3998      2.00000
    128      -2.3957      2.00000
    129      -2.3096      2.00000
    130      -2.2702      2.00000
    131      -2.2408      2.00000
    132      -2.2000      2.00000
    133      -2.1932      2.00000
    134      -2.1640      2.00000
    135      -2.1445      2.00000
    136      -2.1197      2.00000
    137      -2.0768      2.00000
    138      -2.0130      2.00000
    139      -1.9753      2.00000
    140      -1.8601      2.00000
    141      -1.8550      2.00000
    142      -1.7262      2.00000
    143      -1.6651      2.00000
    144      -1.6590      2.00000
    145      -1.3650      2.00000
    146      -1.2945      2.00000
    147      -1.2864      2.00000
    148      -1.2708      2.00000
    149      -1.1885      2.00000
    150      -1.1812      2.00000
    151      -1.0937      2.00000
    152      -1.0396      2.00001
    153      -0.9935      2.00011
    154      -0.9059      2.00724
    155      -0.8503      2.03988
    156      -0.8224      2.06426
    157       3.6026      0.00000
    158       3.6737      0.00000
    159       3.7484      0.00000
    160       3.8152      0.00000
    161       3.8481      0.00000
    162       3.8717      0.00000
    163       3.9509      0.00000
    164       3.9861      0.00000
    165       4.0921      0.00000
    166       4.1530      0.00000
    167       4.2199      0.00000
    168       4.3338      0.00000
    169       4.8236      0.00000
    170       5.2871      0.00000
    171       5.2950      0.00000
    172       5.6498      0.00000
    173       6.0303      0.00000
    174       6.0917      0.00000
    175       6.2618      0.00000
    176       6.3017      0.00000
    177       6.5867      0.00000
    178       6.6040      0.00000
    179       6.7461      0.00000
    180       6.8540      0.00000
    181       6.9329      0.00000
    182       7.0517      0.00000
    183       7.1392      0.00000
    184       7.2965      0.00000
    185       7.4433      0.00000
    186       7.5854      0.00000
    187       7.6265      0.00000
    188       7.8740      0.00000
    189       7.9658      0.00000
    190       7.9967      0.00000
    191       8.1631      0.00000
    192       8.1972      0.00000
    193       8.3453      0.00000
    194       8.4217      0.00000
    195       8.4658      0.00000
    196       8.5288      0.00000
    197       8.6313      0.00000
    198       8.7027      0.00000
    199       8.7914      0.00000
    200       8.9024      0.00000
    201       9.0018      0.00000
    202       9.1242      0.00000
    203       9.1618      0.00000
    204       9.2235      0.00000
    205       9.2472      0.00000
    206       9.2984      0.00000
    207       9.3247      0.00000
    208       9.5389      0.00000
    209       9.6548      0.00000
    210       9.7177      0.00000
    211       9.9662      0.00000
    212      10.0233      0.00000
    213      10.0676      0.00000
    214      10.0995      0.00000
    215      10.1442      0.00000
    216      10.1592      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0118      2.00000
      3     -21.9328      2.00000
      4     -21.9313      2.00000
      5     -21.9005      2.00000
      6     -21.8933      2.00000
      7     -21.8285      2.00000
      8     -21.8234      2.00000
      9     -21.8068      2.00000
     10     -21.7988      2.00000
     11     -21.7887      2.00000
     12     -21.7735      2.00000
     13     -20.0432      2.00000
     14     -20.0351      2.00000
     15     -20.0322      2.00000
     16     -20.0318      2.00000
     17     -19.8131      2.00000
     18     -19.7781      2.00000
     19     -19.6554      2.00000
     20     -19.6463      2.00000
     21     -19.6375      2.00000
     22     -19.6324      2.00000
     23     -19.5342      2.00000
     24     -19.5295      2.00000
     25     -19.4988      2.00000
     26     -19.4779      2.00000
     27     -19.4731      2.00000
     28     -19.4706      2.00000
     29     -14.4890      2.00000
     30     -14.4667      2.00000
     31     -14.4645      2.00000
     32     -14.4628      2.00000
     33      -9.8451      2.00000
     34      -9.7946      2.00000
     35      -9.7739      2.00000
     36      -9.7058      2.00000
     37      -9.6741      2.00000
     38      -9.6378      2.00000
     39      -9.5735      2.00000
     40      -9.5263      2.00000
     41      -9.4222      2.00000
     42      -9.2921      2.00000
     43      -9.2449      2.00000
     44      -9.2041      2.00000
     45      -8.7077      2.00000
     46      -8.6974      2.00000
     47      -8.5791      2.00000
     48      -8.5754      2.00000
     49      -8.4456      2.00000
     50      -8.4295      2.00000
     51      -8.2657      2.00000
     52      -8.2586      2.00000
     53      -8.2120      2.00000
     54      -8.1849      2.00000
     55      -8.0545      2.00000
     56      -7.9381      2.00000
     57      -7.5541      2.00000
     58      -7.5189      2.00000
     59      -7.4896      2.00000
     60      -7.4633      2.00000
     61      -7.4228      2.00000
     62      -7.3788      2.00000
     63      -7.3588      2.00000
     64      -7.3423      2.00000
     65      -7.1057      2.00000
     66      -7.1009      2.00000
     67      -7.0762      2.00000
     68      -7.0384      2.00000
     69      -6.7312      2.00000
     70      -6.6748      2.00000
     71      -6.6708      2.00000
     72      -6.6219      2.00000
     73      -6.5957      2.00000
     74      -6.5840      2.00000
     75      -6.4889      2.00000
     76      -6.4871      2.00000
     77      -6.3049      2.00000
     78      -6.3007      2.00000
     79      -6.2249      2.00000
     80      -6.2183      2.00000
     81      -6.0018      2.00000
     82      -5.9202      2.00000
     83      -5.7784      2.00000
     84      -5.7514      2.00000
     85      -5.6537      2.00000
     86      -5.5925      2.00000
     87      -5.5796      2.00000
     88      -5.5470      2.00000
     89      -5.5111      2.00000
     90      -5.4614      2.00000
     91      -5.4114      2.00000
     92      -5.3728      2.00000
     93      -5.2138      2.00000
     94      -5.1981      2.00000
     95      -5.1009      2.00000
     96      -5.0980      2.00000
     97      -4.8519      2.00000
     98      -4.8307      2.00000
     99      -4.7709      2.00000
    100      -4.7231      2.00000
    101      -4.6760      2.00000
    102      -4.6625      2.00000
    103      -4.6121      2.00000
    104      -4.5612      2.00000
    105      -4.5477      2.00000
    106      -4.5121      2.00000
    107      -4.4849      2.00000
    108      -4.4490      2.00000
    109      -4.2615      2.00000
    110      -4.2405      2.00000
    111      -4.2061      2.00000
    112      -4.2026      2.00000
    113      -4.1595      2.00000
    114      -4.0604      2.00000
    115      -4.0582      2.00000
    116      -4.0019      2.00000
    117      -3.4908      2.00000
    118      -3.2125      2.00000
    119      -3.0640      2.00000
    120      -2.9917      2.00000
    121      -2.6182      2.00000
    122      -2.6126      2.00000
    123      -2.5433      2.00000
    124      -2.5337      2.00000
    125      -2.4466      2.00000
    126      -2.4229      2.00000
    127      -2.4089      2.00000
    128      -2.3024      2.00000
    129      -2.3018      2.00000
    130      -2.2635      2.00000
    131      -2.2493      2.00000
    132      -2.1937      2.00000
    133      -2.1835      2.00000
    134      -2.1644      2.00000
    135      -2.1168      2.00000
    136      -2.1045      2.00000
    137      -2.0171      2.00000
    138      -2.0161      2.00000
    139      -1.9461      2.00000
    140      -1.9212      2.00000
    141      -1.8354      2.00000
    142      -1.8176      2.00000
    143      -1.7744      2.00000
    144      -1.7216      2.00000
    145      -1.4771      2.00000
    146      -1.4477      2.00000
    147      -1.2748      2.00000
    148      -1.2680      2.00000
    149      -1.1780      2.00000
    150      -1.1475      2.00000
    151      -1.0662      2.00000
    152      -1.0289      2.00001
    153      -1.0073      2.00005
    154      -0.8852      2.01510
    155      -0.8648      2.02783
    156      -0.8234      2.06353
    157       3.5484      0.00000
    158       3.5729      0.00000
    159       3.7217      0.00000
    160       3.7604      0.00000
    161       3.8020      0.00000
    162       3.8607      0.00000
    163       3.9234      0.00000
    164       3.9595      0.00000
    165       4.1974      0.00000
    166       4.2070      0.00000
    167       4.2896      0.00000
    168       4.3677      0.00000
    169       4.9108      0.00000
    170       5.3497      0.00000
    171       5.5836      0.00000
    172       5.7687      0.00000
    173       6.0297      0.00000
    174       6.1442      0.00000
    175       6.1583      0.00000
    176       6.3170      0.00000
    177       6.3366      0.00000
    178       6.4105      0.00000
    179       6.5731      0.00000
    180       6.7100      0.00000
    181       6.9486      0.00000
    182       6.9759      0.00000
    183       7.1244      0.00000
    184       7.1961      0.00000
    185       7.6627      0.00000
    186       7.6809      0.00000
    187       7.8114      0.00000
    188       7.9217      0.00000
    189       7.9335      0.00000
    190       8.0564      0.00000
    191       8.0922      0.00000
    192       8.1279      0.00000
    193       8.2234      0.00000
    194       8.2394      0.00000
    195       8.3953      0.00000
    196       8.5078      0.00000
    197       8.5401      0.00000
    198       8.6687      0.00000
    199       8.8139      0.00000
    200       8.8987      0.00000
    201       8.9012      0.00000
    202       9.0833      0.00000
    203       9.1822      0.00000
    204       9.2054      0.00000
    205       9.2540      0.00000
    206       9.4717      0.00000
    207       9.5574      0.00000
    208       9.6829      0.00000
    209       9.7521      0.00000
    210       9.8061      0.00000
    211       9.8856      0.00000
    212       9.9224      0.00000
    213       9.9917      0.00000
    214      10.0904      0.00000
    215      10.1243      0.00000
    216      10.2172      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9526      2.00000
      5     -21.8780      2.00000
      6     -21.8758      2.00000
      7     -21.8420      2.00000
      8     -21.8353      2.00000
      9     -21.8118      2.00000
     10     -21.8008      2.00000
     11     -21.7846      2.00000
     12     -21.7755      2.00000
     13     -20.0428      2.00000
     14     -20.0344      2.00000
     15     -20.0327      2.00000
     16     -20.0316      2.00000
     17     -19.7782      2.00000
     18     -19.7493      2.00000
     19     -19.6999      2.00000
     20     -19.6827      2.00000
     21     -19.6022      2.00000
     22     -19.6014      2.00000
     23     -19.5465      2.00000
     24     -19.5446      2.00000
     25     -19.5061      2.00000
     26     -19.5003      2.00000
     27     -19.4687      2.00000
     28     -19.4633      2.00000
     29     -14.4887      2.00000
     30     -14.4657      2.00000
     31     -14.4645      2.00000
     32     -14.4636      2.00000
     33      -9.8353      2.00000
     34      -9.8054      2.00000
     35      -9.7555      2.00000
     36      -9.7154      2.00000
     37      -9.6379      2.00000
     38      -9.6261      2.00000
     39      -9.5851      2.00000
     40      -9.5591      2.00000
     41      -9.3849      2.00000
     42      -9.2988      2.00000
     43      -9.2660      2.00000
     44      -9.2203      2.00000
     45      -8.7178      2.00000
     46      -8.7074      2.00000
     47      -8.5848      2.00000
     48      -8.5776      2.00000
     49      -8.4117      2.00000
     50      -8.3600      2.00000
     51      -8.3027      2.00000
     52      -8.2790      2.00000
     53      -8.2112      2.00000
     54      -8.1347      2.00000
     55      -8.1144      2.00000
     56      -7.9877      2.00000
     57      -7.5384      2.00000
     58      -7.5198      2.00000
     59      -7.4936      2.00000
     60      -7.4695      2.00000
     61      -7.3986      2.00000
     62      -7.3760      2.00000
     63      -7.3631      2.00000
     64      -7.3456      2.00000
     65      -7.0998      2.00000
     66      -7.0964      2.00000
     67      -7.0762      2.00000
     68      -7.0487      2.00000
     69      -6.7523      2.00000
     70      -6.6891      2.00000
     71      -6.6777      2.00000
     72      -6.6445      2.00000
     73      -6.5747      2.00000
     74      -6.5542      2.00000
     75      -6.4764      2.00000
     76      -6.4296      2.00000
     77      -6.3226      2.00000
     78      -6.3090      2.00000
     79      -6.2449      2.00000
     80      -6.2016      2.00000
     81      -5.9884      2.00000
     82      -5.9262      2.00000
     83      -5.8114      2.00000
     84      -5.7788      2.00000
     85      -5.6411      2.00000
     86      -5.6087      2.00000
     87      -5.5738      2.00000
     88      -5.5394      2.00000
     89      -5.5038      2.00000
     90      -5.4851      2.00000
     91      -5.4176      2.00000
     92      -5.3650      2.00000
     93      -5.2246      2.00000
     94      -5.1666      2.00000
     95      -5.1201      2.00000
     96      -5.1052      2.00000
     97      -4.8879      2.00000
     98      -4.8295      2.00000
     99      -4.7760      2.00000
    100      -4.7383      2.00000
    101      -4.6963      2.00000
    102      -4.6691      2.00000
    103      -4.6251      2.00000
    104      -4.6125      2.00000
    105      -4.5833      2.00000
    106      -4.5135      2.00000
    107      -4.4625      2.00000
    108      -4.4259      2.00000
    109      -4.2657      2.00000
    110      -4.2479      2.00000
    111      -4.2406      2.00000
    112      -4.2164      2.00000
    113      -4.1152      2.00000
    114      -4.0410      2.00000
    115      -4.0112      2.00000
    116      -3.8814      2.00000
    117      -3.3344      2.00000
    118      -3.1308      2.00000
    119      -2.9352      2.00000
    120      -2.8807      2.00000
    121      -2.8041      2.00000
    122      -2.7639      2.00000
    123      -2.6221      2.00000
    124      -2.5358      2.00000
    125      -2.4779      2.00000
    126      -2.4230      2.00000
    127      -2.3660      2.00000
    128      -2.3335      2.00000
    129      -2.2976      2.00000
    130      -2.2729      2.00000
    131      -2.2430      2.00000
    132      -2.2122      2.00000
    133      -2.1743      2.00000
    134      -2.1125      2.00000
    135      -2.0783      2.00000
    136      -2.0484      2.00000
    137      -2.0128      2.00000
    138      -1.9906      2.00000
    139      -1.9608      2.00000
    140      -1.9287      2.00000
    141      -1.8611      2.00000
    142      -1.8003      2.00000
    143      -1.7544      2.00000
    144      -1.7385      2.00000
    145      -1.4828      2.00000
    146      -1.4488      2.00000
    147      -1.3474      2.00000
    148      -1.2897      2.00000
    149      -1.2343      2.00000
    150      -1.1690      2.00000
    151      -1.1341      2.00000
    152      -1.1052      2.00000
    153      -0.9594      2.00067
    154      -0.8921      2.01194
    155      -0.8309      2.05750
    156      -0.7743      2.02585
    157       3.5956      0.00000
    158       3.6409      0.00000
    159       3.7017      0.00000
    160       3.7620      0.00000
    161       3.8257      0.00000
    162       3.8756      0.00000
    163       3.9052      0.00000
    164       3.9484      0.00000
    165       4.1311      0.00000
    166       4.2149      0.00000
    167       4.2623      0.00000
    168       4.3314      0.00000
    169       5.0680      0.00000
    170       5.4359      0.00000
    171       5.5035      0.00000
    172       5.7125      0.00000
    173       5.8478      0.00000
    174       5.9911      0.00000
    175       6.0466      0.00000
    176       6.1665      0.00000
    177       6.3458      0.00000
    178       6.3971      0.00000
    179       6.4615      0.00000
    180       6.6036      0.00000
    181       7.0559      0.00000
    182       7.1070      0.00000
    183       7.2677      0.00000
    184       7.3400      0.00000
    185       7.6647      0.00000
    186       7.7637      0.00000
    187       7.8535      0.00000
    188       7.9516      0.00000
    189       8.0369      0.00000
    190       8.0694      0.00000
    191       8.1408      0.00000
    192       8.2231      0.00000
    193       8.3427      0.00000
    194       8.3698      0.00000
    195       8.4286      0.00000
    196       8.4787      0.00000
    197       8.6145      0.00000
    198       8.6674      0.00000
    199       8.8265      0.00000
    200       8.9433      0.00000
    201       9.0515      0.00000
    202       9.1138      0.00000
    203       9.1676      0.00000
    204       9.2762      0.00000
    205       9.3043      0.00000
    206       9.4124      0.00000
    207       9.5125      0.00000
    208       9.5728      0.00000
    209       9.6615      0.00000
    210       9.7467      0.00000
    211       9.8155      0.00000
    212       9.9005      0.00000
    213       9.9895      0.00000
    214      10.0336      0.00000
    215      10.1098      0.00000
    216      10.1520      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0048      2.00000
      3     -21.9829      2.00000
      4     -21.9605      2.00000
      5     -21.8560      2.00000
      6     -21.8536      2.00000
      7     -21.8356      2.00000
      8     -21.8290      2.00000
      9     -21.8064      2.00000
     10     -21.7995      2.00000
     11     -21.7813      2.00000
     12     -21.7711      2.00000
     13     -20.0447      2.00000
     14     -20.0368      2.00000
     15     -20.0337      2.00000
     16     -20.0321      2.00000
     17     -19.8037      2.00000
     18     -19.7603      2.00000
     19     -19.7129      2.00000
     20     -19.6909      2.00000
     21     -19.5782      2.00000
     22     -19.5604      2.00000
     23     -19.5497      2.00000
     24     -19.5411      2.00000
     25     -19.5147      2.00000
     26     -19.4888      2.00000
     27     -19.4731      2.00000
     28     -19.4713      2.00000
     29     -14.4890      2.00000
     30     -14.4668      2.00000
     31     -14.4646      2.00000
     32     -14.4629      2.00000
     33      -9.9208      2.00000
     34      -9.8910      2.00000
     35      -9.8386      2.00000
     36      -9.8099      2.00000
     37      -9.7191      2.00000
     38      -9.6563      2.00000
     39      -9.6426      2.00000
     40      -9.6177      2.00000
     41      -9.2394      2.00000
     42      -9.1815      2.00000
     43      -9.0573      2.00000
     44      -9.0246      2.00000
     45      -8.6128      2.00000
     46      -8.6034      2.00000
     47      -8.5890      2.00000
     48      -8.5788      2.00000
     49      -8.4778      2.00000
     50      -8.4173      2.00000
     51      -8.3005      2.00000
     52      -8.2604      2.00000
     53      -8.2445      2.00000
     54      -8.1913      2.00000
     55      -8.1112      2.00000
     56      -7.9652      2.00000
     57      -7.5922      2.00000
     58      -7.5276      2.00000
     59      -7.4519      2.00000
     60      -7.4192      2.00000
     61      -7.4183      2.00000
     62      -7.3915      2.00000
     63      -7.3873      2.00000
     64      -7.3546      2.00000
     65      -7.1451      2.00000
     66      -7.1325      2.00000
     67      -7.0830      2.00000
     68      -7.0584      2.00000
     69      -6.7843      2.00000
     70      -6.7303      2.00000
     71      -6.6851      2.00000
     72      -6.6363      2.00000
     73      -6.5890      2.00000
     74      -6.5625      2.00000
     75      -6.4219      2.00000
     76      -6.3950      2.00000
     77      -6.3059      2.00000
     78      -6.2464      2.00000
     79      -6.2125      2.00000
     80      -6.1386      2.00000
     81      -5.9829      2.00000
     82      -5.8487      2.00000
     83      -5.8423      2.00000
     84      -5.7272      2.00000
     85      -5.6908      2.00000
     86      -5.6160      2.00000
     87      -5.5827      2.00000
     88      -5.5571      2.00000
     89      -5.5080      2.00000
     90      -5.4913      2.00000
     91      -5.4291      2.00000
     92      -5.4179      2.00000
     93      -5.1957      2.00000
     94      -5.1622      2.00000
     95      -5.1490      2.00000
     96      -5.0761      2.00000
     97      -4.8648      2.00000
     98      -4.8110      2.00000
     99      -4.7857      2.00000
    100      -4.6898      2.00000
    101      -4.6791      2.00000
    102      -4.6262      2.00000
    103      -4.6242      2.00000
    104      -4.5684      2.00000
    105      -4.5648      2.00000
    106      -4.5113      2.00000
    107      -4.4946      2.00000
    108      -4.4372      2.00000
    109      -4.2504      2.00000
    110      -4.2287      2.00000
    111      -4.1594      2.00000
    112      -4.1436      2.00000
    113      -4.1036      2.00000
    114      -4.0448      2.00000
    115      -4.0237      2.00000
    116      -3.9781      2.00000
    117      -3.6303      2.00000
    118      -3.2881      2.00000
    119      -3.2715      2.00000
    120      -3.1068      2.00000
    121      -2.6445      2.00000
    122      -2.6417      2.00000
    123      -2.5917      2.00000
    124      -2.5395      2.00000
    125      -2.4780      2.00000
    126      -2.4315      2.00000
    127      -2.3999      2.00000
    128      -2.3957      2.00000
    129      -2.3094      2.00000
    130      -2.2704      2.00000
    131      -2.2411      2.00000
    132      -2.2001      2.00000
    133      -2.1933      2.00000
    134      -2.1637      2.00000
    135      -2.1444      2.00000
    136      -2.1196      2.00000
    137      -2.0764      2.00000
    138      -2.0133      2.00000
    139      -1.9754      2.00000
    140      -1.8598      2.00000
    141      -1.8551      2.00000
    142      -1.7264      2.00000
    143      -1.6649      2.00000
    144      -1.6591      2.00000
    145      -1.3648      2.00000
    146      -1.2950      2.00000
    147      -1.2865      2.00000
    148      -1.2711      2.00000
    149      -1.1883      2.00000
    150      -1.1806      2.00000
    151      -1.0931      2.00000
    152      -1.0397      2.00001
    153      -0.9942      2.00010
    154      -0.9060      2.00721
    155      -0.8501      2.04006
    156      -0.8224      2.06427
    157       3.6026      0.00000
    158       3.6737      0.00000
    159       3.7484      0.00000
    160       3.8152      0.00000
    161       3.8481      0.00000
    162       3.8717      0.00000
    163       3.9510      0.00000
    164       3.9861      0.00000
    165       4.0922      0.00000
    166       4.1530      0.00000
    167       4.2199      0.00000
    168       4.3338      0.00000
    169       4.8236      0.00000
    170       5.2871      0.00000
    171       5.2950      0.00000
    172       5.6499      0.00000
    173       6.0302      0.00000
    174       6.0916      0.00000
    175       6.2621      0.00000
    176       6.3020      0.00000
    177       6.5863      0.00000
    178       6.6038      0.00000
    179       6.7462      0.00000
    180       6.8542      0.00000
    181       6.9327      0.00000
    182       7.0516      0.00000
    183       7.1399      0.00000
    184       7.2962      0.00000
    185       7.4429      0.00000
    186       7.5857      0.00000
    187       7.6266      0.00000
    188       7.8734      0.00000
    189       7.9661      0.00000
    190       7.9962      0.00000
    191       8.1635      0.00000
    192       8.1981      0.00000
    193       8.3445      0.00000
    194       8.4214      0.00000
    195       8.4673      0.00000
    196       8.5283      0.00000
    197       8.6307      0.00000
    198       8.7025      0.00000
    199       8.7920      0.00000
    200       8.9022      0.00000
    201       9.0016      0.00000
    202       9.1249      0.00000
    203       9.1620      0.00000
    204       9.2230      0.00000
    205       9.2473      0.00000
    206       9.2981      0.00000
    207       9.3242      0.00000
    208       9.5387      0.00000
    209       9.6540      0.00000
    210       9.7181      0.00000
    211       9.9649      0.00000
    212      10.0220      0.00000
    213      10.0686      0.00000
    214      10.0999      0.00000
    215      10.1434      0.00000
    216      10.1625      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0171      2.00000
      2     -21.9938      2.00000
      3     -21.9660      2.00000
      4     -21.9525      2.00000
      5     -21.8782      2.00000
      6     -21.8757      2.00000
      7     -21.8420      2.00000
      8     -21.8351      2.00000
      9     -21.8119      2.00000
     10     -21.8008      2.00000
     11     -21.7850      2.00000
     12     -21.7752      2.00000
     13     -20.0428      2.00000
     14     -20.0346      2.00000
     15     -20.0324      2.00000
     16     -20.0317      2.00000
     17     -19.7782      2.00000
     18     -19.7493      2.00000
     19     -19.7000      2.00000
     20     -19.6827      2.00000
     21     -19.6022      2.00000
     22     -19.6015      2.00000
     23     -19.5466      2.00000
     24     -19.5446      2.00000
     25     -19.5060      2.00000
     26     -19.5004      2.00000
     27     -19.4682      2.00000
     28     -19.4638      2.00000
     29     -14.4887      2.00000
     30     -14.4657      2.00000
     31     -14.4646      2.00000
     32     -14.4636      2.00000
     33      -9.8354      2.00000
     34      -9.8054      2.00000
     35      -9.7556      2.00000
     36      -9.7152      2.00000
     37      -9.6379      2.00000
     38      -9.6263      2.00000
     39      -9.5853      2.00000
     40      -9.5589      2.00000
     41      -9.3849      2.00000
     42      -9.2987      2.00000
     43      -9.2660      2.00000
     44      -9.2204      2.00000
     45      -8.7188      2.00000
     46      -8.7063      2.00000
     47      -8.5860      2.00000
     48      -8.5763      2.00000
     49      -8.4119      2.00000
     50      -8.3610      2.00000
     51      -8.3028      2.00000
     52      -8.2782      2.00000
     53      -8.2109      2.00000
     54      -8.1351      2.00000
     55      -8.1148      2.00000
     56      -7.9867      2.00000
     57      -7.5398      2.00000
     58      -7.5192      2.00000
     59      -7.4931      2.00000
     60      -7.4702      2.00000
     61      -7.3996      2.00000
     62      -7.3752      2.00000
     63      -7.3632      2.00000
     64      -7.3448      2.00000
     65      -7.0981      2.00000
     66      -7.0917      2.00000
     67      -7.0833      2.00000
     68      -7.0481      2.00000
     69      -6.7526      2.00000
     70      -6.6882      2.00000
     71      -6.6785      2.00000
     72      -6.6446      2.00000
     73      -6.5743      2.00000
     74      -6.5543      2.00000
     75      -6.4764      2.00000
     76      -6.4291      2.00000
     77      -6.3223      2.00000
     78      -6.3087      2.00000
     79      -6.2455      2.00000
     80      -6.2019      2.00000
     81      -5.9883      2.00000
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     84      -5.7790      2.00000
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     90      -5.4848      2.00000
     91      -5.4171      2.00000
     92      -5.3655      2.00000
     93      -5.2251      2.00000
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     95      -5.1201      2.00000
     96      -5.1065      2.00000
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     98      -4.8296      2.00000
     99      -4.7760      2.00000
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    116      -3.8815      2.00000
    117      -3.3344      2.00000
    118      -3.1308      2.00000
    119      -2.9352      2.00000
    120      -2.8807      2.00000
    121      -2.8044      2.00000
    122      -2.7641      2.00000
    123      -2.6223      2.00000
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    128      -2.3337      2.00000
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    130      -2.2727      2.00000
    131      -2.2429      2.00000
    132      -2.2120      2.00000
    133      -2.1741      2.00000
    134      -2.1126      2.00000
    135      -2.0780      2.00000
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    138      -1.9902      2.00000
    139      -1.9608      2.00000
    140      -1.9285      2.00000
    141      -1.8613      2.00000
    142      -1.8003      2.00000
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    144      -1.7385      2.00000
    145      -1.4830      2.00000
    146      -1.4484      2.00000
    147      -1.3484      2.00000
    148      -1.2881      2.00000
    149      -1.2335      2.00000
    150      -1.1708      2.00000
    151      -1.1342      2.00000
    152      -1.1069      2.00000
    153      -0.9557      2.00081
    154      -0.8941      2.01117
    155      -0.8301      2.05817
    156      -0.7749      2.02771
    157       3.5957      0.00000
    158       3.6407      0.00000
    159       3.7019      0.00000
    160       3.7618      0.00000
    161       3.8260      0.00000
    162       3.8755      0.00000
    163       3.9053      0.00000
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    165       4.1311      0.00000
    166       4.2149      0.00000
    167       4.2623      0.00000
    168       4.3314      0.00000
    169       5.0683      0.00000
    170       5.4354      0.00000
    171       5.5039      0.00000
    172       5.7120      0.00000
    173       5.8479      0.00000
    174       5.9911      0.00000
    175       6.0468      0.00000
    176       6.1666      0.00000
    177       6.3452      0.00000
    178       6.3970      0.00000
    179       6.4607      0.00000
    180       6.6049      0.00000
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    183       7.2681      0.00000
    184       7.3398      0.00000
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    203       9.1679      0.00000
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    206       9.4128      0.00000
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    213       9.9871      0.00000
    214      10.0339      0.00000
    215      10.1107      0.00000
    216      10.1509      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0389      2.00000
      2     -22.0119      2.00000
      3     -21.9328      2.00000
      4     -21.9312      2.00000
      5     -21.9000      2.00000
      6     -21.8937      2.00000
      7     -21.8296      2.00000
      8     -21.8228      2.00000
      9     -21.8058      2.00000
     10     -21.7992      2.00000
     11     -21.7887      2.00000
     12     -21.7736      2.00000
     13     -20.0433      2.00000
     14     -20.0347      2.00000
     15     -20.0325      2.00000
     16     -20.0317      2.00000
     17     -19.8130      2.00000
     18     -19.7783      2.00000
     19     -19.6551      2.00000
     20     -19.6464      2.00000
     21     -19.6373      2.00000
     22     -19.6328      2.00000
     23     -19.5335      2.00000
     24     -19.5308      2.00000
     25     -19.4979      2.00000
     26     -19.4780      2.00000
     27     -19.4731      2.00000
     28     -19.4708      2.00000
     29     -14.4890      2.00000
     30     -14.4668      2.00000
     31     -14.4645      2.00000
     32     -14.4628      2.00000
     33      -9.8450      2.00000
     34      -9.7945      2.00000
     35      -9.7741      2.00000
     36      -9.7059      2.00000
     37      -9.6742      2.00000
     38      -9.6378      2.00000
     39      -9.5732      2.00000
     40      -9.5264      2.00000
     41      -9.4222      2.00000
     42      -9.2921      2.00000
     43      -9.2449      2.00000
     44      -9.2041      2.00000
     45      -8.7077      2.00000
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     47      -8.5794      2.00000
     48      -8.5755      2.00000
     49      -8.4452      2.00000
     50      -8.4294      2.00000
     51      -8.2645      2.00000
     52      -8.2598      2.00000
     53      -8.2132      2.00000
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     55      -8.0538      2.00000
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     59      -7.4891      2.00000
     60      -7.4631      2.00000
     61      -7.4229      2.00000
     62      -7.3796      2.00000
     63      -7.3590      2.00000
     64      -7.3421      2.00000
     65      -7.1079      2.00000
     66      -7.1000      2.00000
     67      -7.0732      2.00000
     68      -7.0400      2.00000
     69      -6.7312      2.00000
     70      -6.6754      2.00000
     71      -6.6704      2.00000
     72      -6.6216      2.00000
     73      -6.5957      2.00000
     74      -6.5841      2.00000
     75      -6.4883      2.00000
     76      -6.4871      2.00000
     77      -6.3053      2.00000
     78      -6.3005      2.00000
     79      -6.2249      2.00000
     80      -6.2183      2.00000
     81      -6.0020      2.00000
     82      -5.9201      2.00000
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     84      -5.7517      2.00000
     85      -5.6546      2.00000
     86      -5.5925      2.00000
     87      -5.5796      2.00000
     88      -5.5470      2.00000
     89      -5.5109      2.00000
     90      -5.4606      2.00000
     91      -5.4115      2.00000
     92      -5.3729      2.00000
     93      -5.2138      2.00000
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     95      -5.1016      2.00000
     96      -5.0980      2.00000
     97      -4.8519      2.00000
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     99      -4.7710      2.00000
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    153      -1.0081      2.00004
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    157       3.5484      0.00000
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    190       8.0562      0.00000
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    211       9.8849      0.00000
    212       9.9228      0.00000
    213       9.9918      0.00000
    214      10.0897      0.00000
    215      10.1244      0.00000
    216      10.2169      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9939      2.00000
      3     -21.9660      2.00000
      4     -21.9526      2.00000
      5     -21.8779      2.00000
      6     -21.8760      2.00000
      7     -21.8425      2.00000
      8     -21.8348      2.00000
      9     -21.8117      2.00000
     10     -21.8008      2.00000
     11     -21.7851      2.00000
     12     -21.7752      2.00000
     13     -20.0429      2.00000
     14     -20.0342      2.00000
     15     -20.0326      2.00000
     16     -20.0319      2.00000
     17     -19.7781      2.00000
     18     -19.7494      2.00000
     19     -19.6998      2.00000
     20     -19.6827      2.00000
     21     -19.6026      2.00000
     22     -19.6011      2.00000
     23     -19.5472      2.00000
     24     -19.5442      2.00000
     25     -19.5055      2.00000
     26     -19.5008      2.00000
     27     -19.4682      2.00000
     28     -19.4638      2.00000
     29     -14.4887      2.00000
     30     -14.4657      2.00000
     31     -14.4645      2.00000
     32     -14.4636      2.00000
     33      -9.8352      2.00000
     34      -9.8054      2.00000
     35      -9.7558      2.00000
     36      -9.7153      2.00000
     37      -9.6378      2.00000
     38      -9.6263      2.00000
     39      -9.5850      2.00000
     40      -9.5590      2.00000
     41      -9.3848      2.00000
     42      -9.2988      2.00000
     43      -9.2659      2.00000
     44      -9.2205      2.00000
     45      -8.7188      2.00000
     46      -8.7063      2.00000
     47      -8.5862      2.00000
     48      -8.5762      2.00000
     49      -8.4118      2.00000
     50      -8.3608      2.00000
     51      -8.3034      2.00000
     52      -8.2774      2.00000
     53      -8.2108      2.00000
     54      -8.1371      2.00000
     55      -8.1132      2.00000
     56      -7.9868      2.00000
     57      -7.5397      2.00000
     58      -7.5192      2.00000
     59      -7.4928      2.00000
     60      -7.4699      2.00000
     61      -7.3989      2.00000
     62      -7.3763      2.00000
     63      -7.3631      2.00000
     64      -7.3450      2.00000
     65      -7.1046      2.00000
     66      -7.0908      2.00000
     67      -7.0761      2.00000
     68      -7.0498      2.00000
     69      -6.7526      2.00000
     70      -6.6888      2.00000
     71      -6.6774      2.00000
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     73      -6.5739      2.00000
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     75      -6.4765      2.00000
     76      -6.4293      2.00000
     77      -6.3222      2.00000
     78      -6.3089      2.00000
     79      -6.2457      2.00000
     80      -6.2017      2.00000
     81      -5.9884      2.00000
     82      -5.9265      2.00000
     83      -5.8108      2.00000
     84      -5.7788      2.00000
     85      -5.6417      2.00000
     86      -5.6088      2.00000
     87      -5.5742      2.00000
     88      -5.5395      2.00000
     89      -5.5030      2.00000
     90      -5.4850      2.00000
     91      -5.4174      2.00000
     92      -5.3652      2.00000
     93      -5.2243      2.00000
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     95      -5.1205      2.00000
     96      -5.1055      2.00000
     97      -4.8884      2.00000
     98      -4.8296      2.00000
     99      -4.7763      2.00000
    100      -4.7381      2.00000
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    157       3.5956      0.00000
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    196       8.4790      0.00000
    197       8.6136      0.00000
    198       8.6666      0.00000
    199       8.8267      0.00000
    200       8.9435      0.00000
    201       9.0514      0.00000
    202       9.1152      0.00000
    203       9.1677      0.00000
    204       9.2750      0.00000
    205       9.3035      0.00000
    206       9.4128      0.00000
    207       9.5130      0.00000
    208       9.5731      0.00000
    209       9.6644      0.00000
    210       9.7464      0.00000
    211       9.8147      0.00000
    212       9.8993      0.00000
    213       9.9862      0.00000
    214      10.0347      0.00000
    215      10.1093      0.00000
    216      10.1527      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9939      2.00000
      3     -21.9659      2.00000
      4     -21.9526      2.00000
      5     -21.8778      2.00000
      6     -21.8759      2.00000
      7     -21.8426      2.00000
      8     -21.8349      2.00000
      9     -21.8114      2.00000
     10     -21.8010      2.00000
     11     -21.7847      2.00000
     12     -21.7755      2.00000
     13     -20.0429      2.00000
     14     -20.0342      2.00000
     15     -20.0328      2.00000
     16     -20.0318      2.00000
     17     -19.7781      2.00000
     18     -19.7495      2.00000
     19     -19.6997      2.00000
     20     -19.6828      2.00000
     21     -19.6025      2.00000
     22     -19.6011      2.00000
     23     -19.5472      2.00000
     24     -19.5441      2.00000
     25     -19.5056      2.00000
     26     -19.5007      2.00000
     27     -19.4687      2.00000
     28     -19.4633      2.00000
     29     -14.4887      2.00000
     30     -14.4657      2.00000
     31     -14.4645      2.00000
     32     -14.4636      2.00000
     33      -9.8353      2.00000
     34      -9.8053      2.00000
     35      -9.7559      2.00000
     36      -9.7153      2.00000
     37      -9.6380      2.00000
     38      -9.6262      2.00000
     39      -9.5848      2.00000
     40      -9.5591      2.00000
     41      -9.3849      2.00000
     42      -9.2987      2.00000
     43      -9.2660      2.00000
     44      -9.2204      2.00000
     45      -8.7178      2.00000
     46      -8.7074      2.00000
     47      -8.5846      2.00000
     48      -8.5780      2.00000
     49      -8.4118      2.00000
     50      -8.3598      2.00000
     51      -8.3039      2.00000
     52      -8.2772      2.00000
     53      -8.2123      2.00000
     54      -8.1349      2.00000
     55      -8.1136      2.00000
     56      -7.9881      2.00000
     57      -7.5385      2.00000
     58      -7.5191      2.00000
     59      -7.4929      2.00000
     60      -7.4709      2.00000
     61      -7.3982      2.00000
     62      -7.3758      2.00000
     63      -7.3643      2.00000
     64      -7.3448      2.00000
     65      -7.1017      2.00000
     66      -7.0923      2.00000
     67      -7.0759      2.00000
     68      -7.0514      2.00000
     69      -6.7522      2.00000
     70      -6.6884      2.00000
     71      -6.6776      2.00000
     72      -6.6452      2.00000
     73      -6.5738      2.00000
     74      -6.5552      2.00000
     75      -6.4764      2.00000
     76      -6.4294      2.00000
     77      -6.3225      2.00000
     78      -6.3091      2.00000
     79      -6.2449      2.00000
     80      -6.2016      2.00000
     81      -5.9884      2.00000
     82      -5.9262      2.00000
     83      -5.8113      2.00000
     84      -5.7788      2.00000
     85      -5.6418      2.00000
     86      -5.6089      2.00000
     87      -5.5737      2.00000
     88      -5.5395      2.00000
     89      -5.5033      2.00000
     90      -5.4845      2.00000
     91      -5.4168      2.00000
     92      -5.3654      2.00000
     93      -5.2258      2.00000
     94      -5.1656      2.00000
     95      -5.1194      2.00000
     96      -5.1061      2.00000
     97      -4.8879      2.00000
     98      -4.8297      2.00000
     99      -4.7758      2.00000
    100      -4.7383      2.00000
    101      -4.6964      2.00000
    102      -4.6691      2.00000
    103      -4.6251      2.00000
    104      -4.6126      2.00000
    105      -4.5832      2.00000
    106      -4.5136      2.00000
    107      -4.4625      2.00000
    108      -4.4259      2.00000
    109      -4.2656      2.00000
    110      -4.2479      2.00000
    111      -4.2406      2.00000
    112      -4.2163      2.00000
    113      -4.1152      2.00000
    114      -4.0409      2.00000
    115      -4.0113      2.00000
    116      -3.8814      2.00000
    117      -3.3345      2.00000
    118      -3.1307      2.00000
    119      -2.9351      2.00000
    120      -2.8808      2.00000
    121      -2.8040      2.00000
    122      -2.7640      2.00000
    123      -2.6222      2.00000
    124      -2.5357      2.00000
    125      -2.4780      2.00000
    126      -2.4230      2.00000
    127      -2.3658      2.00000
    128      -2.3335      2.00000
    129      -2.2975      2.00000
    130      -2.2727      2.00000
    131      -2.2433      2.00000
    132      -2.2122      2.00000
    133      -2.1744      2.00000
    134      -2.1124      2.00000
    135      -2.0783      2.00000
    136      -2.0485      2.00000
    137      -2.0127      2.00000
    138      -1.9909      2.00000
    139      -1.9608      2.00000
    140      -1.9281      2.00000
    141      -1.8613      2.00000
    142      -1.8002      2.00000
    143      -1.7546      2.00000
    144      -1.7385      2.00000
    145      -1.4827      2.00000
    146      -1.4491      2.00000
    147      -1.3472      2.00000
    148      -1.2888      2.00000
    149      -1.2343      2.00000
    150      -1.1691      2.00000
    151      -1.1361      2.00000
    152      -1.1055      2.00000
    153      -0.9568      2.00076
    154      -0.8919      2.01204
    155      -0.8323      2.05632
    156      -0.7743      2.02581
    157       3.5955      0.00000
    158       3.6409      0.00000
    159       3.7018      0.00000
    160       3.7619      0.00000
    161       3.8257      0.00000
    162       3.8762      0.00000
    163       3.9050      0.00000
    164       3.9481      0.00000
    165       4.1307      0.00000
    166       4.2148      0.00000
    167       4.2631      0.00000
    168       4.3310      0.00000
    169       5.0681      0.00000
    170       5.4361      0.00000
    171       5.5034      0.00000
    172       5.7122      0.00000
    173       5.8477      0.00000
    174       5.9909      0.00000
    175       6.0470      0.00000
    176       6.1662      0.00000
    177       6.3453      0.00000
    178       6.3973      0.00000
    179       6.4620      0.00000
    180       6.6041      0.00000
    181       7.0566      0.00000
    182       7.1060      0.00000
    183       7.2678      0.00000
    184       7.3399      0.00000
    185       7.6646      0.00000
    186       7.7639      0.00000
    187       7.8536      0.00000
    188       7.9513      0.00000
    189       8.0366      0.00000
    190       8.0694      0.00000
    191       8.1412      0.00000
    192       8.2227      0.00000
    193       8.3423      0.00000
    194       8.3694      0.00000
    195       8.4289      0.00000
    196       8.4793      0.00000
    197       8.6164      0.00000
    198       8.6653      0.00000
    199       8.8268      0.00000
    200       8.9433      0.00000
    201       9.0516      0.00000
    202       9.1141      0.00000
    203       9.1687      0.00000
    204       9.2752      0.00000
    205       9.3043      0.00000
    206       9.4122      0.00000
    207       9.5116      0.00000
    208       9.5721      0.00000
    209       9.6618      0.00000
    210       9.7468      0.00000
    211       9.8157      0.00000
    212       9.9000      0.00000
    213       9.9868      0.00000
    214      10.0382      0.00000
    215      10.1086      0.00000
    216      10.1526      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.663
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.627   0.084   0.000   0.712
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.652   0.000   3.884
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.950 131.270  39.663 249.884

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.53: real time    7.54
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.81927 -2965.31560 -3818.72993    -0.23724     0.20997    -0.09103
  Hartree  3196.58848  3660.97471  3275.20102    -0.09430    -0.06651    -0.01368
  E(xc)   -1437.42020 -1435.02336 -1436.89658    -0.00057    -0.00061     0.00003
  Local   -3195.21569 -4499.68691 -3309.88748     0.29952     0.00122     0.07875
  n-local  -948.41278  -979.49488  -965.32304     0.00117    -0.01541     0.00009
  augment   313.69448   319.30097   317.86436     0.00098    -0.00117     0.00032
  Kinetic  5261.28054  5254.45479  5293.40372     0.01598    -0.02242     0.01904
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.88929     0.40347     0.82581    -0.01447     0.10507    -0.00648
  in kB       1.86457     0.84594     1.73147    -0.03033     0.22030    -0.01359
  external pressure =        1.48 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.229E-03 0.608E-03 0.732E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.698E-03 -.548E-03 -.835E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.551E-04 0.657E-03 -.101E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.179E-03 -.125E-03 0.739E-04
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.746E+01 -.117E+02   -.551E-03 0.802E-03 0.384E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.164E-03 -.145E-02 -.395E-03
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.582E-04 0.994E-03 0.415E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.167E-03 -.527E-03 -.170E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.332E-03 -.679E-03 0.407E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.416E-03 0.929E-03 -.602E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.468E-05 -.298E-03 0.218E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.768E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.527E-03 0.262E-02 -.847E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.369E-04 0.860E-04 0.170E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.175E-03 0.112E-02 -.166E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.316E-03 -.471E-03 0.601E-03
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.749E-03 0.518E-03 -.978E-03
   -.820E+02 -.160E+03 -.484E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.143E-03 -.106E-02 0.720E-04
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.617E-04 0.857E-05 -.731E-04
   -.819E+02 0.160E+03 -.486E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.204E-03 -.302E-03 0.299E-03
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.215E-03 0.929E-03 -.143E-03
   0.995E+01 -.161E+03 0.414E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.339E+02   0.351E-03 -.912E-03 -.487E-03
   -.995E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   0.646E-04 0.138E-03 0.645E-03
   0.100E+02 0.161E+03 0.415E+01   -.199E+02 -.186E+03 0.297E+02   0.985E+01 0.245E+02 -.338E+02   0.174E-03 -.133E-02 -.167E-02
   -.996E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   0.118E-04 0.441E-03 0.629E-03
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   -.106E-03 0.644E-03 0.403E-03
   0.587E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.494E+01 0.395E+01   0.204E-04 -.724E-03 -.471E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.913E-04 0.476E-03 0.422E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.511E-04 -.728E-03 -.192E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   0.313E-03 -.319E-03 -.319E-04
   -.425E+02 -.387E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.275E-03 0.981E-03 -.186E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.526E-04 -.456E-03 0.131E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.127E-04 0.109E-02 -.413E-03
   -.271E+02 0.110E+03 -.468E+01   0.274E+02 -.118E+03 0.453E+01   -.289E+00 0.777E+01 0.151E+00   0.318E-03 -.516E-03 0.516E-04
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   0.434E-05 -.363E-04 0.993E-04
   -.271E+02 -.110E+03 -.468E+01   0.273E+02 0.118E+03 0.454E+01   -.289E+00 -.777E+01 0.150E+00   0.647E-04 0.104E-03 -.491E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   -.126E-03 0.161E-03 0.738E-04
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   0.303E-04 0.928E-04 0.339E-04
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.156E-04 -.153E-03 -.247E-04
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.884E-06 0.936E-04 0.143E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.110E-03 -.340E-03 -.112E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.676E-04 -.204E-03 0.256E-04
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.733E-04 0.187E-03 -.986E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.592E-04 -.140E-03 0.128E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.293E-05 0.180E-03 -.523E-04
   -.709E+01 0.548E+02 -.743E+00   0.740E+01 -.604E+02 0.645E+00   -.312E+00 0.569E+01 0.946E-01   0.113E-03 0.746E-04 -.247E-04
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   0.159E-04 -.225E-04 0.621E-04
   -.709E+01 -.548E+02 -.745E+00   0.740E+01 0.604E+02 0.646E+00   -.312E+00 -.569E+01 0.942E-01   -.275E-04 0.149E-03 -.770E-04
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   -.314E-04 -.598E-04 0.613E-04
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.677E-04 -.818E-03 0.289E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.103E-04 0.756E-04 -.850E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.356E-04 -.154E-03 -.484E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.306E-04 0.857E-04 0.252E-04
   0.360E+01 0.243E+02 0.305E+02   -.287E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.225E-04 0.372E-03 0.382E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.234E-04 -.124E-03 -.105E-03
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.259E-04 0.174E-03 -.704E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.686E-04 0.416E-05 0.530E-04
   -.389E+02 0.797E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.498E-03 0.394E-04 -.265E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.295E-05 -.180E-04 0.404E-04
   -.389E+02 -.798E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.617E-04 0.106E-03 -.566E-04
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.373E-04 0.201E-04 0.755E-04
   0.220E+02 -.371E+02 -.292E+02   -.229E+02 0.436E+02 0.328E+02   0.854E+00 -.626E+01 -.356E+01   -.660E-05 -.129E-02 -.206E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.586E-05 0.123E-03 0.116E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.808E-04 -.108E-03 -.510E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.782E-05 0.127E-04 0.325E-04
   0.157E+02 0.323E+02 -.306E+02   -.152E+02 -.376E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.150E-03 0.948E-03 0.776E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.164E-05 -.129E-03 0.588E-05
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.109E-04 0.127E-03 -.565E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.456E-05 -.484E-06 0.323E-04
   -.511E+02 0.320E+00 0.464E+02   0.561E+02 0.145E+00 -.493E+02   -.496E+01 -.466E+00 0.295E+01   -.279E-04 -.228E-03 0.115E-02
   0.511E+02 -.349E+00 0.463E+02   -.561E+02 -.111E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.229E-03 -.684E-04 -.862E-04
   -.511E+02 -.339E+00 0.463E+02   0.561E+02 -.121E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   -.114E-03 0.150E-03 -.268E-03
   0.511E+02 0.348E+00 0.463E+02   -.561E+02 0.112E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.312E-03 0.172E-03 0.295E-03
   0.140E+03 0.205E+02 0.451E+01   -.168E+03 -.257E+02 -.203E+02   0.275E+02 0.498E+01 0.156E+02   -.833E-03 0.509E-02 0.599E-02
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.217E-04 -.183E-03 0.132E-03
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.273E-03 0.152E-03 -.127E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.474E-04 0.101E-03 0.213E-03
   -.310E+02 0.555E+01 -.111E+01   0.304E+02 -.569E+01 0.987E+00   0.642E+00 0.145E+00 0.116E+00   -.260E-03 -.310E-03 0.138E-02
   0.310E+02 -.556E+01 -.111E+01   -.304E+02 0.570E+01 0.994E+00   -.642E+00 -.146E+00 0.115E+00   0.476E-04 -.379E-03 -.162E-02
   -.310E+02 -.554E+01 -.111E+01   0.304E+02 0.568E+01 0.997E+00   0.642E+00 -.142E+00 0.112E+00   -.208E-03 0.122E-02 -.127E-03
   0.310E+02 0.559E+01 -.109E+01   -.304E+02 -.574E+01 0.962E+00   -.643E+00 0.151E+00 0.124E+00   -.539E-03 0.813E-03 0.118E-03
 -----------------------------------------------------------------------------------------------
   -.473E-02 0.458E-01 -.869E+02   -.181E-12 -.375E-12 0.259E-12   0.583E-02 -.538E-01 0.868E+02   -.115E-02 0.867E-02 0.465E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008506      0.000528      0.002200
      5.85174      4.41008      7.77832         0.008155     -0.001451      0.002914
      7.23227      0.58482      2.05292        -0.008639     -0.000026      0.002513
      1.49040      7.06570      7.77832         0.008704      0.000352      0.002453
      1.17849      1.78907      2.03720        -0.002124      0.007247      0.002426
      7.54419      5.86146      7.76259         0.001446     -0.006839      0.002919
      5.53982      2.03619      2.03720        -0.002150     -0.006330      0.003166
      3.18285      5.61433      7.76259         0.002399      0.006198      0.001782
      3.88750      5.58035      0.47905        -0.001631      0.001244     -0.001602
      4.83517      2.07017      6.20445         0.000885     -0.000870     -0.001090
      8.24884      5.89543      0.47905        -0.001536     -0.001477     -0.000803
      0.47384      1.75509      6.20445         0.001863      0.002432     -0.001489
      2.19921      7.04183      0.44383         0.003165     -0.000444     -0.001072
      6.52346      0.60869      6.16923        -0.003480      0.000850     -0.000396
      6.56055      4.43396      0.44383         0.002909      0.000157     -0.000408
      2.16213      3.21657      6.16923        -0.003030      0.000260     -0.002108
      4.95944      4.93485      3.06032         0.002022     -0.004516     -0.005525
      3.76324      2.71567      8.78572        -0.002029      0.004462     -0.006513
      0.59810      6.54093      3.06032         0.003379      0.002991     -0.009349
      8.12457      1.10959      8.78572        -0.001948     -0.004488     -0.005989
      4.40000      4.87738      5.22096        -0.000163     -0.006322      0.002317
      4.32268      2.77314     10.94636         0.000046      0.006209      0.002425
      0.03866      6.59841      5.22096         0.003162      0.009091      0.000570
      8.68401      1.05212     10.94636         0.000123     -0.006307      0.001593
      2.37244      2.12406      1.73943         0.014498     -0.016387     -0.014094
      6.35023      5.52646      7.46483        -0.013806      0.017267     -0.013661
      6.73378      1.70120      1.73943         0.014788      0.015664     -0.013872
      1.98889      5.94933      7.46483        -0.014895     -0.015690     -0.013895
      2.81168      6.04831      0.95156        -0.005646     -0.007098      0.013373
      5.91099      1.60222      6.67695         0.005699      0.006571      0.012738
      7.17302      5.42748      0.95156        -0.005048      0.007471      0.012915
      1.54966      2.22304      6.67695         0.005131     -0.008173      0.013502
      4.70718      4.30298      4.13649        -0.001042      0.014897      0.005035
      4.01549      3.34754      9.86189         0.000839     -0.014540      0.005377
      0.34584      7.17281      4.13649        -0.003112     -0.015591      0.012827
      8.37683      0.47772      9.86189         0.000816      0.014649      0.005244
      2.98832      1.39735      1.17067        -0.001059      0.002180      0.001051
      5.73435      6.25318      6.89606         0.001043     -0.002177      0.001093
      7.34966      2.42791      1.17067        -0.000957     -0.002156      0.001023
      1.37301      5.22261      6.89606         0.001010      0.002446      0.001078
      2.37727      5.57205      1.85315         0.000203      0.001271     -0.000548
      6.34540      2.07847      7.57855        -0.000296     -0.001131     -0.000409
      6.73861      5.90374      1.85315         0.000364     -0.001087     -0.000481
      1.98406      1.74679      7.57855        -0.000208      0.001102     -0.000589
      4.76269      3.19589      4.11436        -0.000195      0.000824     -0.001223
      3.95998      4.45464      9.83976         0.000190     -0.000971     -0.001236
      0.40136      0.62937      4.11436        -0.000437     -0.000493     -0.001999
      8.32132      7.02115      9.83976         0.000182      0.000981     -0.001263
      0.71609      4.85159      3.46300        -0.001541      0.004998      0.001477
      8.00658      2.79893      9.18840         0.000752     -0.002517      0.001460
      5.07743      6.62420      3.46300        -0.000669     -0.002259      0.001466
      3.64524      1.02633      9.18840         0.000737      0.002379      0.001407
      0.74117      3.15247      3.13074        -0.003775      0.006336      0.007635
      7.98150      4.49805      8.85614         0.002790     -0.007430      0.007898
      5.10251      0.67279      3.13074        -0.002863     -0.007724      0.007930
      3.62016      6.97773      8.85614         0.002772      0.007532      0.007785
      1.38574      3.72703      4.60455        -0.002486      0.002013     -0.005622
      7.33694      3.92350     10.32994         0.002700     -0.002682     -0.006954
      5.74708      0.09823      4.60455        -0.002558     -0.002862     -0.006986
      2.97560      7.55229     10.32994         0.002694      0.002672     -0.006937
      7.95018      4.67292      4.99747        -0.020627      0.222935      0.105946
      0.77249      2.97011     10.72287        -0.003657      0.003793     -0.001553
      3.58884      6.79537      4.99747         0.003541      0.003935     -0.001576
      5.13383      0.85515     10.72287        -0.003601     -0.003841     -0.001584
      8.13240      3.03149      5.17369        -0.000610     -0.009665     -0.015903
      0.59027      4.61903     10.89909         0.000616     -0.006746     -0.003825
      3.77106      0.79377      5.17369        -0.000631     -0.006882     -0.003844
      4.95161      6.85675     10.89909         0.000642      0.006752     -0.003855
      0.63090      3.88174      3.88237         0.005116     -0.001313      0.000385
      8.09177      3.76879      9.60776        -0.009271      0.005301     -0.001292
      4.99224      7.59405      3.88237         0.009426      0.005350     -0.001506
      3.73043      0.05648      9.60776        -0.009341     -0.005327     -0.001211
      8.04581      3.79255      4.47702         0.017493     -0.219816     -0.096315
      0.67686      3.85797     10.20242         0.010682      0.004167      0.003488
      3.68447      0.03271      4.47702        -0.010586      0.004187      0.003661
      5.03820      7.61781     10.20242         0.010703     -0.004165      0.003137
      4.72373      3.82033      1.26521         0.000663      0.000714     -0.002027
      3.99894      3.83020      6.99060        -0.000490     -0.000504     -0.001243
      0.36239      0.00493      1.26521         0.000638     -0.001396     -0.000672
      8.36028      7.64559      6.99060        -0.000343     -0.000716     -0.003694
 -----------------------------------------------------------------------------------
    total drift:                               -0.000050      0.000738     -0.158231


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62110540 eV

  energy  without entropy=     -482.63826728  energy(sigma->0) =     -482.62682603

 d Force =-0.6583916E-05[-0.334E-02, 0.333E-02]  d Energy = 0.3641737E-04-0.430E-04
 d Force =-0.6413960E+00[-0.654E+00,-0.628E+00]  d Ewald  =-0.6413688E+00-0.271E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  53/ 66
  Displacement:        2/  2
  Total:             106/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.01
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.89
     LOOP+:  cpu time   40.53: real time   40.65


----------------------------------------- Iteration  108(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.42: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.51: real time    5.52

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.5900372E-03  (-0.3450884E-02)
 number of electron     312.0020648 magnetization 
 augmentation part       51.5854773 magnetization 

 Broyden mixing:
  rms(total) = 0.11112E-01    rms(broyden)= 0.11106E-01
  rms(prec ) = 0.12669E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.34702908
  -Hartree energ DENC   =    -10132.55120137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33585322
  PAW double counting   =     28144.20431427   -28905.34768008
  entropy T*S    EENTRO =         0.01732047
  eigenvalues    EBANDS =     -2544.32247069
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62169477 eV

  energy without entropy =     -482.63901524  energy(sigma->0) =     -482.62746826


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  108(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.40: real time    5.41
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.49: real time    5.50

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.1313166E-03  (-0.6872468E-04)
 number of electron     312.0020648 magnetization 
 augmentation part       51.5861035 magnetization 

 Broyden mixing:
  rms(total) = 0.55115E-02    rms(broyden)= 0.55097E-02
  rms(prec ) = 0.60872E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6499
  1.6499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.34702908
  -Hartree energ DENC   =    -10132.40456071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32674759
  PAW double counting   =     28142.45499422   -28903.59405333
  entropy T*S    EENTRO =         0.01721851
  eigenvalues    EBANDS =     -2544.46407913
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62156345 eV

  energy without entropy =     -482.63878196  energy(sigma->0) =     -482.62730296


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  108(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.42: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.51

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.1856427E-04  (-0.1825988E-04)
 number of electron     312.0020648 magnetization 
 augmentation part       51.5863267 magnetization 

 Broyden mixing:
  rms(total) = 0.21168E-02    rms(broyden)= 0.21156E-02
  rms(prec ) = 0.23926E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4648
  1.1944  1.7352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.34702908
  -Hartree energ DENC   =    -10132.34751932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32310011
  PAW double counting   =     28141.16316343   -28902.30202701
  entropy T*S    EENTRO =         0.01717719
  eigenvalues    EBANDS =     -2544.51760869
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62154489 eV

  energy without entropy =     -482.63872208  energy(sigma->0) =     -482.62727062


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  108(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.82: real time    5.83
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.90: real time    5.91

 eigenvalue-minimisations  :  5016
 total energy-change (2. order) : 0.3676307E-05  (-0.2404146E-05)
 number of electron     312.0020648 magnetization 
 augmentation part       51.5861855 magnetization 

 Broyden mixing:
  rms(total) = 0.10123E-02    rms(broyden)= 0.10122E-02
  rms(prec ) = 0.10764E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5342
  2.3653  1.1186  1.1186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.34702908
  -Hartree energ DENC   =    -10132.36365449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32410062
  PAW double counting   =     28140.83475561   -28901.97437657
  entropy T*S    EENTRO =         0.01721040
  eigenvalues    EBANDS =     -2544.50174618
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62154121 eV

  energy without entropy =     -482.63875161  energy(sigma->0) =     -482.62727801


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  108(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.21: real time    5.21
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.24: real time    5.26

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.2546894E-06  (-0.4045661E-06)
 number of electron     312.0020648 magnetization 
 augmentation part       51.5861855 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.34702908
  -Hartree energ DENC   =    -10132.34954379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32331120
  PAW double counting   =     28140.48652011   -28901.62517278
  entropy T*S    EENTRO =         0.01720953
  eigenvalues    EBANDS =     -2544.51603513
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62154147 eV

  energy without entropy =     -482.63875099  energy(sigma->0) =     -482.62727797


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8695
   2-  1s   -505.8699
   3-  1s   -505.8693
   4-  1s   -505.8692
   5-  1s   -506.0273
   6-  1s   -506.0279
   7-  1s   -506.0270
   8-  1s   -506.0270
   9-  1s   -506.0321
  10-  1s   -506.0318
  11-  1s   -506.0319
  12-  1s   -506.0316
  13-  1s   -506.1469
  14-  1s   -506.1467
  15-  1s   -506.1468
  16-  1s   -506.1470
  17-  1s   -505.9734
  18-  1s   -505.9741
  19-  1s   -505.9736
  20-  1s   -505.9740
  21-  1s   -505.9160
  22-  1s   -505.9163
  23-  1s   -505.9164
  24-  1s   -505.9162
  25-  1s   -267.2574
  26-  1s   -267.2581
  27-  1s   -267.2572
  28-  1s   -267.2575
  29-  1s   -267.3740
  30-  1s   -267.3740
  31-  1s   -267.3737
  32-  1s   -267.3740
  33-  1s   -267.2747
  34-  1s   -267.2751
  35-  1s   -267.2751
  36-  1s   -267.2750
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3157
  70-  1s   -378.3146
  71-  1s   -378.3141
  72-  1s   -378.3144
  73-  1s   -376.6237
  74-  1s   -376.6142
  75-  1s   -376.6138
  76-  1s   -376.6141
  77-  1s  -9518.5435  2s  -1151.9875  2p   -997.6378  3s   -123.5718  3p    -77.7692
     
  78-  1s  -9518.5429  2s  -1151.9870  2p   -997.6373  3s   -123.5715  3p    -77.7689
     
  79-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5717  3p    -77.7690
     
  80-  1s  -9518.5429  2s  -1151.9869  2p   -997.6372  3s   -123.5714  3p    -77.7688
     

 E-fermi :  -0.6834     XC(G=0):  -8.6686     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0695      2.00000
      2     -22.0259      2.00000
      3     -21.9417      2.00000
      4     -21.9397      2.00000
      5     -21.8685      2.00000
      6     -21.8677      2.00000
      7     -21.8349      2.00000
      8     -21.8228      2.00000
      9     -21.8085      2.00000
     10     -21.7903      2.00000
     11     -21.7846      2.00000
     12     -21.7672      2.00000
     13     -20.0409      2.00000
     14     -20.0337      2.00000
     15     -20.0315      2.00000
     16     -20.0290      2.00000
     17     -19.8456      2.00000
     18     -19.7950      2.00000
     19     -19.6584      2.00000
     20     -19.6541      2.00000
     21     -19.5995      2.00000
     22     -19.5811      2.00000
     23     -19.5560      2.00000
     24     -19.5423      2.00000
     25     -19.5182      2.00000
     26     -19.4683      2.00000
     27     -19.4676      2.00000
     28     -19.4653      2.00000
     29     -14.4690      2.00000
     30     -14.4665      2.00000
     31     -14.4614      2.00000
     32     -14.4568      2.00000
     33      -9.9364      2.00000
     34      -9.8824      2.00000
     35      -9.8635      2.00000
     36      -9.8048      2.00000
     37      -9.7414      2.00000
     38      -9.6706      2.00000
     39      -9.5969      2.00000
     40      -9.5913      2.00000
     41      -9.2702      2.00000
     42      -9.1525      2.00000
     43      -9.1302      2.00000
     44      -9.0392      2.00000
     45      -8.5979      2.00000
     46      -8.5953      2.00000
     47      -8.5899      2.00000
     48      -8.5689      2.00000
     49      -8.5227      2.00000
     50      -8.5213      2.00000
     51      -8.2621      2.00000
     52      -8.2453      2.00000
     53      -8.2321      2.00000
     54      -8.2249      2.00000
     55      -7.8149      2.00000
     56      -7.6450      2.00000
     57      -7.6279      2.00000
     58      -7.6090      2.00000
     59      -7.5381      2.00000
     60      -7.4427      2.00000
     61      -7.4295      2.00000
     62      -7.4196      2.00000
     63      -7.3518      2.00000
     64      -7.3357      2.00000
     65      -7.1530      2.00000
     66      -7.1371      2.00000
     67      -7.1296      2.00000
     68      -7.0488      2.00000
     69      -6.8054      2.00000
     70      -6.7697      2.00000
     71      -6.7389      2.00000
     72      -6.7284      2.00000
     73      -6.6523      2.00000
     74      -6.5490      2.00000
     75      -6.4857      2.00000
     76      -6.3971      2.00000
     77      -6.2659      2.00000
     78      -6.2068      2.00000
     79      -6.1100      2.00000
     80      -6.0829      2.00000
     81      -6.0536      2.00000
     82      -5.9077      2.00000
     83      -5.7572      2.00000
     84      -5.7148      2.00000
     85      -5.6800      2.00000
     86      -5.5969      2.00000
     87      -5.5749      2.00000
     88      -5.5551      2.00000
     89      -5.4952      2.00000
     90      -5.4476      2.00000
     91      -5.4179      2.00000
     92      -5.4025      2.00000
     93      -5.3004      2.00000
     94      -5.2312      2.00000
     95      -5.1418      2.00000
     96      -5.0639      2.00000
     97      -4.9864      2.00000
     98      -4.9589      2.00000
     99      -4.8237      2.00000
    100      -4.7697      2.00000
    101      -4.7547      2.00000
    102      -4.6331      2.00000
    103      -4.5852      2.00000
    104      -4.5689      2.00000
    105      -4.5181      2.00000
    106      -4.4820      2.00000
    107      -4.4393      2.00000
    108      -4.4191      2.00000
    109      -4.2606      2.00000
    110      -4.2431      2.00000
    111      -4.2035      2.00000
    112      -4.1346      2.00000
    113      -4.0985      2.00000
    114      -3.8958      2.00000
    115      -3.7724      2.00000
    116      -3.7673      2.00000
    117      -3.7466      2.00000
    118      -3.3498      2.00000
    119      -2.9820      2.00000
    120      -2.8443      2.00000
    121      -2.8105      2.00000
    122      -2.7219      2.00000
    123      -2.6722      2.00000
    124      -2.6625      2.00000
    125      -2.5902      2.00000
    126      -2.5053      2.00000
    127      -2.4765      2.00000
    128      -2.4440      2.00000
    129      -2.3613      2.00000
    130      -2.3129      2.00000
    131      -2.2924      2.00000
    132      -2.2895      2.00000
    133      -2.2028      2.00000
    134      -2.1681      2.00000
    135      -2.1079      2.00000
    136      -2.0875      2.00000
    137      -2.0759      2.00000
    138      -2.0559      2.00000
    139      -1.8704      2.00000
    140      -1.8645      2.00000
    141      -1.8265      2.00000
    142      -1.6534      2.00000
    143      -1.6414      2.00000
    144      -1.6302      2.00000
    145      -1.3526      2.00000
    146      -1.3061      2.00000
    147      -1.3059      2.00000
    148      -1.2425      2.00000
    149      -1.2417      2.00000
    150      -1.2151      2.00000
    151      -1.1651      2.00000
    152      -1.0583      2.00000
    153      -1.0283      2.00001
    154      -0.8155      2.06844
    155      -0.7470      1.87105
    156      -0.6974      1.23377
    157       3.5926      0.00000
    158       3.6315      0.00000
    159       3.6915      0.00000
    160       3.7628      0.00000
    161       3.7821      0.00000
    162       3.8890      0.00000
    163       4.0245      0.00000
    164       4.0733      0.00000
    165       4.1129      0.00000
    166       4.1258      0.00000
    167       4.2115      0.00000
    168       4.3916      0.00000
    169       4.6191      0.00000
    170       5.1038      0.00000
    171       5.7002      0.00000
    172       5.8610      0.00000
    173       6.0741      0.00000
    174       6.1386      0.00000
    175       6.3190      0.00000
    176       6.3976      0.00000
    177       6.5798      0.00000
    178       6.5966      0.00000
    179       6.7139      0.00000
    180       6.7663      0.00000
    181       6.8676      0.00000
    182       7.1126      0.00000
    183       7.1317      0.00000
    184       7.4111      0.00000
    185       7.4692      0.00000
    186       7.6087      0.00000
    187       7.7286      0.00000
    188       7.7433      0.00000
    189       7.8670      0.00000
    190       7.9220      0.00000
    191       8.0123      0.00000
    192       8.2302      0.00000
    193       8.2318      0.00000
    194       8.2650      0.00000
    195       8.3163      0.00000
    196       8.4367      0.00000
    197       8.5579      0.00000
    198       8.7072      0.00000
    199       8.7350      0.00000
    200       8.7648      0.00000
    201       8.9238      0.00000
    202       9.0860      0.00000
    203       9.2591      0.00000
    204       9.2750      0.00000
    205       9.2794      0.00000
    206       9.3787      0.00000
    207       9.4436      0.00000
    208       9.5952      0.00000
    209       9.7444      0.00000
    210       9.7468      0.00000
    211       9.7597      0.00000
    212       9.9042      0.00000
    213       9.9971      0.00000
    214      10.1697      0.00000
    215      10.1793      0.00000
    216      10.1920      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0432      2.00000
      2     -22.0047      2.00000
      3     -21.9828      2.00000
      4     -21.9603      2.00000
      5     -21.8562      2.00000
      6     -21.8539      2.00000
      7     -21.8360      2.00000
      8     -21.8294      2.00000
      9     -21.8069      2.00000
     10     -21.7999      2.00000
     11     -21.7817      2.00000
     12     -21.7716      2.00000
     13     -20.0381      2.00000
     14     -20.0338      2.00000
     15     -20.0328      2.00000
     16     -20.0297      2.00000
     17     -19.8036      2.00000
     18     -19.7602      2.00000
     19     -19.7128      2.00000
     20     -19.6908      2.00000
     21     -19.5784      2.00000
     22     -19.5607      2.00000
     23     -19.5500      2.00000
     24     -19.5417      2.00000
     25     -19.5152      2.00000
     26     -19.4891      2.00000
     27     -19.4734      2.00000
     28     -19.4718      2.00000
     29     -14.4670      2.00000
     30     -14.4650      2.00000
     31     -14.4631      2.00000
     32     -14.4579      2.00000
     33      -9.9202      2.00000
     34      -9.8903      2.00000
     35      -9.8381      2.00000
     36      -9.8092      2.00000
     37      -9.7193      2.00000
     38      -9.6563      2.00000
     39      -9.6427      2.00000
     40      -9.6177      2.00000
     41      -9.2394      2.00000
     42      -9.1816      2.00000
     43      -9.0574      2.00000
     44      -9.0247      2.00000
     45      -8.6113      2.00000
     46      -8.6015      2.00000
     47      -8.5865      2.00000
     48      -8.5762      2.00000
     49      -8.4772      2.00000
     50      -8.4172      2.00000
     51      -8.3002      2.00000
     52      -8.2592      2.00000
     53      -8.2434      2.00000
     54      -8.1908      2.00000
     55      -8.1109      2.00000
     56      -7.9647      2.00000
     57      -7.5915      2.00000
     58      -7.5274      2.00000
     59      -7.4515      2.00000
     60      -7.4184      2.00000
     61      -7.4181      2.00000
     62      -7.3909      2.00000
     63      -7.3868      2.00000
     64      -7.3544      2.00000
     65      -7.1432      2.00000
     66      -7.1299      2.00000
     67      -7.0801      2.00000
     68      -7.0576      2.00000
     69      -6.7831      2.00000
     70      -6.7295      2.00000
     71      -6.6839      2.00000
     72      -6.6355      2.00000
     73      -6.5884      2.00000
     74      -6.5626      2.00000
     75      -6.4219      2.00000
     76      -6.3953      2.00000
     77      -6.3060      2.00000
     78      -6.2468      2.00000
     79      -6.2125      2.00000
     80      -6.1388      2.00000
     81      -5.9828      2.00000
     82      -5.8485      2.00000
     83      -5.8424      2.00000
     84      -5.7267      2.00000
     85      -5.6892      2.00000
     86      -5.6141      2.00000
     87      -5.5811      2.00000
     88      -5.5558      2.00000
     89      -5.5082      2.00000
     90      -5.4911      2.00000
     91      -5.4281      2.00000
     92      -5.4170      2.00000
     93      -5.1939      2.00000
     94      -5.1590      2.00000
     95      -5.1465      2.00000
     96      -5.0730      2.00000
     97      -4.8650      2.00000
     98      -4.8110      2.00000
     99      -4.7850      2.00000
    100      -4.6899      2.00000
    101      -4.6792      2.00000
    102      -4.6264      2.00000
    103      -4.6240      2.00000
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    105      -4.5651      2.00000
    106      -4.5116      2.00000
    107      -4.4948      2.00000
    108      -4.4375      2.00000
    109      -4.2507      2.00000
    110      -4.2288      2.00000
    111      -4.1593      2.00000
    112      -4.1431      2.00000
    113      -4.1027      2.00000
    114      -4.0446      2.00000
    115      -4.0236      2.00000
    116      -3.9781      2.00000
    117      -3.6305      2.00000
    118      -3.2885      2.00000
    119      -3.2717      2.00000
    120      -3.1069      2.00000
    121      -2.6446      2.00000
    122      -2.6422      2.00000
    123      -2.5923      2.00000
    124      -2.5396      2.00000
    125      -2.4780      2.00000
    126      -2.4318      2.00000
    127      -2.3998      2.00000
    128      -2.3958      2.00000
    129      -2.3096      2.00000
    130      -2.2704      2.00000
    131      -2.2413      2.00000
    132      -2.2005      2.00000
    133      -2.1935      2.00000
    134      -2.1642      2.00000
    135      -2.1446      2.00000
    136      -2.1199      2.00000
    137      -2.0770      2.00000
    138      -2.0135      2.00000
    139      -1.9754      2.00000
    140      -1.8601      2.00000
    141      -1.8549      2.00000
    142      -1.7262      2.00000
    143      -1.6654      2.00000
    144      -1.6592      2.00000
    145      -1.3646      2.00000
    146      -1.2941      2.00000
    147      -1.2863      2.00000
    148      -1.2708      2.00000
    149      -1.1883      2.00000
    150      -1.1804      2.00000
    151      -1.0927      2.00000
    152      -1.0398      2.00001
    153      -0.9930      2.00011
    154      -0.9058      2.00728
    155      -0.8504      2.03975
    156      -0.8221      2.06446
    157       3.6025      0.00000
    158       3.6733      0.00000
    159       3.7485      0.00000
    160       3.8151      0.00000
    161       3.8477      0.00000
    162       3.8715      0.00000
    163       3.9509      0.00000
    164       3.9861      0.00000
    165       4.0918      0.00000
    166       4.1527      0.00000
    167       4.2195      0.00000
    168       4.3334      0.00000
    169       4.8230      0.00000
    170       5.2862      0.00000
    171       5.2942      0.00000
    172       5.6490      0.00000
    173       6.0301      0.00000
    174       6.0918      0.00000
    175       6.2615      0.00000
    176       6.3010      0.00000
    177       6.5860      0.00000
    178       6.6034      0.00000
    179       6.7454      0.00000
    180       6.8533      0.00000
    181       6.9321      0.00000
    182       7.0514      0.00000
    183       7.1393      0.00000
    184       7.2955      0.00000
    185       7.4430      0.00000
    186       7.5846      0.00000
    187       7.6260      0.00000
    188       7.8728      0.00000
    189       7.9654      0.00000
    190       7.9938      0.00000
    191       8.1630      0.00000
    192       8.1970      0.00000
    193       8.3441      0.00000
    194       8.4210      0.00000
    195       8.4648      0.00000
    196       8.5273      0.00000
    197       8.6277      0.00000
    198       8.7002      0.00000
    199       8.7917      0.00000
    200       8.9024      0.00000
    201       9.0004      0.00000
    202       9.1245      0.00000
    203       9.1616      0.00000
    204       9.2237      0.00000
    205       9.2472      0.00000
    206       9.2967      0.00000
    207       9.3229      0.00000
    208       9.5384      0.00000
    209       9.6517      0.00000
    210       9.7177      0.00000
    211       9.9642      0.00000
    212      10.0195      0.00000
    213      10.0664      0.00000
    214      10.0991      0.00000
    215      10.1424      0.00000
    216      10.1583      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0388      2.00000
      2     -22.0117      2.00000
      3     -21.9326      2.00000
      4     -21.9311      2.00000
      5     -21.9006      2.00000
      6     -21.8937      2.00000
      7     -21.8294      2.00000
      8     -21.8236      2.00000
      9     -21.8068      2.00000
     10     -21.7993      2.00000
     11     -21.7890      2.00000
     12     -21.7740      2.00000
     13     -20.0360      2.00000
     14     -20.0323      2.00000
     15     -20.0318      2.00000
     16     -20.0291      2.00000
     17     -19.8130      2.00000
     18     -19.7781      2.00000
     19     -19.6554      2.00000
     20     -19.6462      2.00000
     21     -19.6375      2.00000
     22     -19.6328      2.00000
     23     -19.5342      2.00000
     24     -19.5308      2.00000
     25     -19.4987      2.00000
     26     -19.4783      2.00000
     27     -19.4733      2.00000
     28     -19.4712      2.00000
     29     -14.4669      2.00000
     30     -14.4651      2.00000
     31     -14.4630      2.00000
     32     -14.4578      2.00000
     33      -9.8443      2.00000
     34      -9.7941      2.00000
     35      -9.7737      2.00000
     36      -9.7058      2.00000
     37      -9.6742      2.00000
     38      -9.6372      2.00000
     39      -9.5732      2.00000
     40      -9.5265      2.00000
     41      -9.4221      2.00000
     42      -9.2921      2.00000
     43      -9.2450      2.00000
     44      -9.2040      2.00000
     45      -8.7064      2.00000
     46      -8.6953      2.00000
     47      -8.5771      2.00000
     48      -8.5728      2.00000
     49      -8.4441      2.00000
     50      -8.4291      2.00000
     51      -8.2647      2.00000
     52      -8.2583      2.00000
     53      -8.2118      2.00000
     54      -8.1841      2.00000
     55      -8.0538      2.00000
     56      -7.9379      2.00000
     57      -7.5539      2.00000
     58      -7.5180      2.00000
     59      -7.4887      2.00000
     60      -7.4621      2.00000
     61      -7.4227      2.00000
     62      -7.3791      2.00000
     63      -7.3588      2.00000
     64      -7.3421      2.00000
     65      -7.1017      2.00000
     66      -7.0998      2.00000
     67      -7.0734      2.00000
     68      -7.0377      2.00000
     69      -6.7308      2.00000
     70      -6.6750      2.00000
     71      -6.6705      2.00000
     72      -6.6210      2.00000
     73      -6.5950      2.00000
     74      -6.5830      2.00000
     75      -6.4883      2.00000
     76      -6.4865      2.00000
     77      -6.3048      2.00000
     78      -6.3002      2.00000
     79      -6.2250      2.00000
     80      -6.2185      2.00000
     81      -6.0019      2.00000
     82      -5.9197      2.00000
     83      -5.7777      2.00000
     84      -5.7502      2.00000
     85      -5.6530      2.00000
     86      -5.5923      2.00000
     87      -5.5791      2.00000
     88      -5.5471      2.00000
     89      -5.5108      2.00000
     90      -5.4595      2.00000
     91      -5.4111      2.00000
     92      -5.3729      2.00000
     93      -5.2107      2.00000
     94      -5.1934      2.00000
     95      -5.0992      2.00000
     96      -5.0948      2.00000
     97      -4.8518      2.00000
     98      -4.8300      2.00000
     99      -4.7709      2.00000
    100      -4.7233      2.00000
    101      -4.6761      2.00000
    102      -4.6627      2.00000
    103      -4.6123      2.00000
    104      -4.5613      2.00000
    105      -4.5479      2.00000
    106      -4.5124      2.00000
    107      -4.4851      2.00000
    108      -4.4490      2.00000
    109      -4.2617      2.00000
    110      -4.2406      2.00000
    111      -4.2059      2.00000
    112      -4.2024      2.00000
    113      -4.1597      2.00000
    114      -4.0603      2.00000
    115      -4.0583      2.00000
    116      -4.0022      2.00000
    117      -3.4905      2.00000
    118      -3.2126      2.00000
    119      -3.0636      2.00000
    120      -2.9916      2.00000
    121      -2.6184      2.00000
    122      -2.6126      2.00000
    123      -2.5434      2.00000
    124      -2.5337      2.00000
    125      -2.4467      2.00000
    126      -2.4230      2.00000
    127      -2.4093      2.00000
    128      -2.3027      2.00000
    129      -2.3021      2.00000
    130      -2.2636      2.00000
    131      -2.2497      2.00000
    132      -2.1940      2.00000
    133      -2.1836      2.00000
    134      -2.1644      2.00000
    135      -2.1168      2.00000
    136      -2.1049      2.00000
    137      -2.0172      2.00000
    138      -2.0168      2.00000
    139      -1.9465      2.00000
    140      -1.9212      2.00000
    141      -1.8355      2.00000
    142      -1.8177      2.00000
    143      -1.7746      2.00000
    144      -1.7219      2.00000
    145      -1.4769      2.00000
    146      -1.4475      2.00000
    147      -1.2750      2.00000
    148      -1.2676      2.00000
    149      -1.1786      2.00000
    150      -1.1462      2.00000
    151      -1.0653      2.00000
    152      -1.0286      2.00001
    153      -1.0069      2.00005
    154      -0.8852      2.01508
    155      -0.8643      2.02817
    156      -0.8231      2.06378
    157       3.5485      0.00000
    158       3.5731      0.00000
    159       3.7212      0.00000
    160       3.7603      0.00000
    161       3.8018      0.00000
    162       3.8603      0.00000
    163       3.9232      0.00000
    164       3.9593      0.00000
    165       4.1965      0.00000
    166       4.2070      0.00000
    167       4.2895      0.00000
    168       4.3672      0.00000
    169       4.9103      0.00000
    170       5.3489      0.00000
    171       5.5827      0.00000
    172       5.7674      0.00000
    173       6.0279      0.00000
    174       6.1440      0.00000
    175       6.1575      0.00000
    176       6.3173      0.00000
    177       6.3353      0.00000
    178       6.4101      0.00000
    179       6.5723      0.00000
    180       6.7100      0.00000
    181       6.9488      0.00000
    182       6.9757      0.00000
    183       7.1232      0.00000
    184       7.1962      0.00000
    185       7.6625      0.00000
    186       7.6810      0.00000
    187       7.8110      0.00000
    188       7.9208      0.00000
    189       7.9335      0.00000
    190       8.0557      0.00000
    191       8.0904      0.00000
    192       8.1270      0.00000
    193       8.2227      0.00000
    194       8.2399      0.00000
    195       8.3925      0.00000
    196       8.5058      0.00000
    197       8.5411      0.00000
    198       8.6664      0.00000
    199       8.8118      0.00000
    200       8.8987      0.00000
    201       8.9007      0.00000
    202       9.0839      0.00000
    203       9.1802      0.00000
    204       9.2044      0.00000
    205       9.2521      0.00000
    206       9.4716      0.00000
    207       9.5526      0.00000
    208       9.6811      0.00000
    209       9.7503      0.00000
    210       9.8040      0.00000
    211       9.8835      0.00000
    212       9.9212      0.00000
    213       9.9908      0.00000
    214      10.0896      0.00000
    215      10.1244      0.00000
    216      10.2160      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9937      2.00000
      3     -21.9659      2.00000
      4     -21.9524      2.00000
      5     -21.8783      2.00000
      6     -21.8761      2.00000
      7     -21.8426      2.00000
      8     -21.8354      2.00000
      9     -21.8121      2.00000
     10     -21.8013      2.00000
     11     -21.7853      2.00000
     12     -21.7758      2.00000
     13     -20.0348      2.00000
     14     -20.0329      2.00000
     15     -20.0317      2.00000
     16     -20.0291      2.00000
     17     -19.7781      2.00000
     18     -19.7492      2.00000
     19     -19.6999      2.00000
     20     -19.6826      2.00000
     21     -19.6026      2.00000
     22     -19.6016      2.00000
     23     -19.5471      2.00000
     24     -19.5449      2.00000
     25     -19.5061      2.00000
     26     -19.5010      2.00000
     27     -19.4689      2.00000
     28     -19.4639      2.00000
     29     -14.4658      2.00000
     30     -14.4645      2.00000
     31     -14.4637      2.00000
     32     -14.4581      2.00000
     33      -9.8345      2.00000
     34      -9.8050      2.00000
     35      -9.7554      2.00000
     36      -9.7152      2.00000
     37      -9.6380      2.00000
     38      -9.6255      2.00000
     39      -9.5850      2.00000
     40      -9.5592      2.00000
     41      -9.3848      2.00000
     42      -9.2988      2.00000
     43      -9.2660      2.00000
     44      -9.2202      2.00000
     45      -8.7177      2.00000
     46      -8.7040      2.00000
     47      -8.5841      2.00000
     48      -8.5735      2.00000
     49      -8.4112      2.00000
     50      -8.3598      2.00000
     51      -8.3025      2.00000
     52      -8.2774      2.00000
     53      -8.2107      2.00000
     54      -8.1347      2.00000
     55      -8.1130      2.00000
     56      -7.9870      2.00000
     57      -7.5384      2.00000
     58      -7.5192      2.00000
     59      -7.4928      2.00000
     60      -7.4696      2.00000
     61      -7.3986      2.00000
     62      -7.3756      2.00000
     63      -7.3631      2.00000
     64      -7.3446      2.00000
     65      -7.0975      2.00000
     66      -7.0914      2.00000
     67      -7.0760      2.00000
     68      -7.0476      2.00000
     69      -6.7520      2.00000
     70      -6.6880      2.00000
     71      -6.6775      2.00000
     72      -6.6441      2.00000
     73      -6.5739      2.00000
     74      -6.5538      2.00000
     75      -6.4767      2.00000
     76      -6.4290      2.00000
     77      -6.3224      2.00000
     78      -6.3086      2.00000
     79      -6.2451      2.00000
     80      -6.2016      2.00000
     81      -5.9882      2.00000
     82      -5.9261      2.00000
     83      -5.8108      2.00000
     84      -5.7771      2.00000
     85      -5.6405      2.00000
     86      -5.6078      2.00000
     87      -5.5738      2.00000
     88      -5.5395      2.00000
     89      -5.5030      2.00000
     90      -5.4842      2.00000
     91      -5.4161      2.00000
     92      -5.3654      2.00000
     93      -5.2224      2.00000
     94      -5.1604      2.00000
     95      -5.1172      2.00000
     96      -5.1034      2.00000
     97      -4.8879      2.00000
     98      -4.8296      2.00000
     99      -4.7761      2.00000
    100      -4.7384      2.00000
    101      -4.6965      2.00000
    102      -4.6691      2.00000
    103      -4.6251      2.00000
    104      -4.6128      2.00000
    105      -4.5835      2.00000
    106      -4.5138      2.00000
    107      -4.4626      2.00000
    108      -4.4261      2.00000
    109      -4.2659      2.00000
    110      -4.2482      2.00000
    111      -4.2408      2.00000
    112      -4.2165      2.00000
    113      -4.1149      2.00000
    114      -4.0403      2.00000
    115      -4.0109      2.00000
    116      -3.8816      2.00000
    117      -3.3342      2.00000
    118      -3.1309      2.00000
    119      -2.9352      2.00000
    120      -2.8807      2.00000
    121      -2.8041      2.00000
    122      -2.7639      2.00000
    123      -2.6224      2.00000
    124      -2.5357      2.00000
    125      -2.4782      2.00000
    126      -2.4231      2.00000
    127      -2.3659      2.00000
    128      -2.3337      2.00000
    129      -2.2977      2.00000
    130      -2.2733      2.00000
    131      -2.2434      2.00000
    132      -2.2125      2.00000
    133      -2.1745      2.00000
    134      -2.1127      2.00000
    135      -2.0782      2.00000
    136      -2.0486      2.00000
    137      -2.0133      2.00000
    138      -1.9910      2.00000
    139      -1.9608      2.00000
    140      -1.9285      2.00000
    141      -1.8616      2.00000
    142      -1.8003      2.00000
    143      -1.7549      2.00000
    144      -1.7388      2.00000
    145      -1.4827      2.00000
    146      -1.4485      2.00000
    147      -1.3476      2.00000
    148      -1.2888      2.00000
    149      -1.2340      2.00000
    150      -1.1693      2.00000
    151      -1.1342      2.00000
    152      -1.1053      2.00000
    153      -0.9571      2.00075
    154      -0.8920      2.01198
    155      -0.8305      2.05783
    156      -0.7745      2.02642
    157       3.5955      0.00000
    158       3.6407      0.00000
    159       3.7018      0.00000
    160       3.7617      0.00000
    161       3.8257      0.00000
    162       3.8756      0.00000
    163       3.9050      0.00000
    164       3.9478      0.00000
    165       4.1303      0.00000
    166       4.2148      0.00000
    167       4.2621      0.00000
    168       4.3308      0.00000
    169       5.0677      0.00000
    170       5.4352      0.00000
    171       5.5024      0.00000
    172       5.7108      0.00000
    173       5.8468      0.00000
    174       5.9907      0.00000
    175       6.0461      0.00000
    176       6.1661      0.00000
    177       6.3452      0.00000
    178       6.3969      0.00000
    179       6.4611      0.00000
    180       6.6027      0.00000
    181       7.0558      0.00000
    182       7.1064      0.00000
    183       7.2679      0.00000
    184       7.3401      0.00000
    185       7.6648      0.00000
    186       7.7633      0.00000
    187       7.8523      0.00000
    188       7.9512      0.00000
    189       8.0367      0.00000
    190       8.0690      0.00000
    191       8.1398      0.00000
    192       8.2194      0.00000
    193       8.3406      0.00000
    194       8.3687      0.00000
    195       8.4285      0.00000
    196       8.4787      0.00000
    197       8.6112      0.00000
    198       8.6635      0.00000
    199       8.8266      0.00000
    200       8.9435      0.00000
    201       9.0515      0.00000
    202       9.1138      0.00000
    203       9.1679      0.00000
    204       9.2742      0.00000
    205       9.3032      0.00000
    206       9.4118      0.00000
    207       9.5098      0.00000
    208       9.5716      0.00000
    209       9.6617      0.00000
    210       9.7457      0.00000
    211       9.8143      0.00000
    212       9.8993      0.00000
    213       9.9845      0.00000
    214      10.0331      0.00000
    215      10.1090      0.00000
    216      10.1500      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0432      2.00000
      2     -22.0047      2.00000
      3     -21.9828      2.00000
      4     -21.9603      2.00000
      5     -21.8562      2.00000
      6     -21.8538      2.00000
      7     -21.8359      2.00000
      8     -21.8295      2.00000
      9     -21.8069      2.00000
     10     -21.7998      2.00000
     11     -21.7817      2.00000
     12     -21.7716      2.00000
     13     -20.0382      2.00000
     14     -20.0337      2.00000
     15     -20.0326      2.00000
     16     -20.0298      2.00000
     17     -19.8036      2.00000
     18     -19.7601      2.00000
     19     -19.7128      2.00000
     20     -19.6908      2.00000
     21     -19.5784      2.00000
     22     -19.5607      2.00000
     23     -19.5500      2.00000
     24     -19.5417      2.00000
     25     -19.5152      2.00000
     26     -19.4891      2.00000
     27     -19.4734      2.00000
     28     -19.4718      2.00000
     29     -14.4670      2.00000
     30     -14.4650      2.00000
     31     -14.4631      2.00000
     32     -14.4579      2.00000
     33      -9.9202      2.00000
     34      -9.8904      2.00000
     35      -9.8380      2.00000
     36      -9.8093      2.00000
     37      -9.7192      2.00000
     38      -9.6563      2.00000
     39      -9.6427      2.00000
     40      -9.6177      2.00000
     41      -9.2393      2.00000
     42      -9.1817      2.00000
     43      -9.0574      2.00000
     44      -9.0247      2.00000
     45      -8.6111      2.00000
     46      -8.6016      2.00000
     47      -8.5868      2.00000
     48      -8.5759      2.00000
     49      -8.4771      2.00000
     50      -8.4171      2.00000
     51      -8.3002      2.00000
     52      -8.2592      2.00000
     53      -8.2436      2.00000
     54      -8.1906      2.00000
     55      -8.1110      2.00000
     56      -7.9646      2.00000
     57      -7.5915      2.00000
     58      -7.5273      2.00000
     59      -7.4515      2.00000
     60      -7.4186      2.00000
     61      -7.4183      2.00000
     62      -7.3909      2.00000
     63      -7.3866      2.00000
     64      -7.3544      2.00000
     65      -7.1430      2.00000
     66      -7.1301      2.00000
     67      -7.0802      2.00000
     68      -7.0575      2.00000
     69      -6.7830      2.00000
     70      -6.7301      2.00000
     71      -6.6830      2.00000
     72      -6.6358      2.00000
     73      -6.5882      2.00000
     74      -6.5627      2.00000
     75      -6.4220      2.00000
     76      -6.3953      2.00000
     77      -6.3061      2.00000
     78      -6.2467      2.00000
     79      -6.2125      2.00000
     80      -6.1388      2.00000
     81      -5.9827      2.00000
     82      -5.8487      2.00000
     83      -5.8425      2.00000
     84      -5.7262      2.00000
     85      -5.6885      2.00000
     86      -5.6146      2.00000
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     88      -5.5560      2.00000
     89      -5.5080      2.00000
     90      -5.4912      2.00000
     91      -5.4285      2.00000
     92      -5.4163      2.00000
     93      -5.1933      2.00000
     94      -5.1598      2.00000
     95      -5.1469      2.00000
     96      -5.0722      2.00000
     97      -4.8648      2.00000
     98      -4.8111      2.00000
     99      -4.7854      2.00000
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    113      -4.1028      2.00000
    114      -4.0446      2.00000
    115      -4.0237      2.00000
    116      -3.9781      2.00000
    117      -3.6305      2.00000
    118      -3.2885      2.00000
    119      -3.2717      2.00000
    120      -3.1070      2.00000
    121      -2.6446      2.00000
    122      -2.6421      2.00000
    123      -2.5922      2.00000
    124      -2.5396      2.00000
    125      -2.4781      2.00000
    126      -2.4319      2.00000
    127      -2.3997      2.00000
    128      -2.3957      2.00000
    129      -2.3097      2.00000
    130      -2.2703      2.00000
    131      -2.2414      2.00000
    132      -2.2003      2.00000
    133      -2.1936      2.00000
    134      -2.1640      2.00000
    135      -2.1447      2.00000
    136      -2.1198      2.00000
    137      -2.0770      2.00000
    138      -2.0134      2.00000
    139      -1.9755      2.00000
    140      -1.8602      2.00000
    141      -1.8550      2.00000
    142      -1.7260      2.00000
    143      -1.6653      2.00000
    144      -1.6592      2.00000
    145      -1.3647      2.00000
    146      -1.2943      2.00000
    147      -1.2862      2.00000
    148      -1.2709      2.00000
    149      -1.1883      2.00000
    150      -1.1802      2.00000
    151      -1.0925      2.00000
    152      -1.0399      2.00001
    153      -0.9933      2.00011
    154      -0.9058      2.00727
    155      -0.8502      2.03990
    156      -0.8222      2.06442
    157       3.6025      0.00000
    158       3.6733      0.00000
    159       3.7485      0.00000
    160       3.8151      0.00000
    161       3.8478      0.00000
    162       3.8715      0.00000
    163       3.9509      0.00000
    164       3.9861      0.00000
    165       4.0917      0.00000
    166       4.1527      0.00000
    167       4.2195      0.00000
    168       4.3334      0.00000
    169       4.8230      0.00000
    170       5.2861      0.00000
    171       5.2943      0.00000
    172       5.6493      0.00000
    173       6.0299      0.00000
    174       6.0910      0.00000
    175       6.2619      0.00000
    176       6.3019      0.00000
    177       6.5862      0.00000
    178       6.6036      0.00000
    179       6.7445      0.00000
    180       6.8526      0.00000
    181       6.9323      0.00000
    182       7.0511      0.00000
    183       7.1397      0.00000
    184       7.2964      0.00000
    185       7.4428      0.00000
    186       7.5839      0.00000
    187       7.6263      0.00000
    188       7.8726      0.00000
    189       7.9657      0.00000
    190       7.9940      0.00000
    191       8.1628      0.00000
    192       8.1964      0.00000
    193       8.3448      0.00000
    194       8.4214      0.00000
    195       8.4639      0.00000
    196       8.5283      0.00000
    197       8.6269      0.00000
    198       8.7007      0.00000
    199       8.7916      0.00000
    200       8.9023      0.00000
    201       9.0009      0.00000
    202       9.1232      0.00000
    203       9.1615      0.00000
    204       9.2234      0.00000
    205       9.2473      0.00000
    206       9.2975      0.00000
    207       9.3232      0.00000
    208       9.5385      0.00000
    209       9.6532      0.00000
    210       9.7179      0.00000
    211       9.9631      0.00000
    212      10.0193      0.00000
    213      10.0658      0.00000
    214      10.0992      0.00000
    215      10.1424      0.00000
    216      10.1575      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9937      2.00000
      3     -21.9659      2.00000
      4     -21.9524      2.00000
      5     -21.8781      2.00000
      6     -21.8762      2.00000
      7     -21.8425      2.00000
      8     -21.8355      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7759      2.00000
     13     -20.0349      2.00000
     14     -20.0327      2.00000
     15     -20.0317      2.00000
     16     -20.0292      2.00000
     17     -19.7781      2.00000
     18     -19.7493      2.00000
     19     -19.6998      2.00000
     20     -19.6826      2.00000
     21     -19.6026      2.00000
     22     -19.6015      2.00000
     23     -19.5472      2.00000
     24     -19.5450      2.00000
     25     -19.5063      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4641      2.00000
     29     -14.4658      2.00000
     30     -14.4646      2.00000
     31     -14.4637      2.00000
     32     -14.4581      2.00000
     33      -9.8344      2.00000
     34      -9.8051      2.00000
     35      -9.7554      2.00000
     36      -9.7153      2.00000
     37      -9.6378      2.00000
     38      -9.6256      2.00000
     39      -9.5850      2.00000
     40      -9.5592      2.00000
     41      -9.3847      2.00000
     42      -9.2989      2.00000
     43      -9.2659      2.00000
     44      -9.2203      2.00000
     45      -8.7157      2.00000
     46      -8.7061      2.00000
     47      -8.5821      2.00000
     48      -8.5758      2.00000
     49      -8.4109      2.00000
     50      -8.3593      2.00000
     51      -8.3025      2.00000
     52      -8.2775      2.00000
     53      -8.2105      2.00000
     54      -8.1348      2.00000
     55      -8.1137      2.00000
     56      -7.9867      2.00000
     57      -7.5386      2.00000
     58      -7.5191      2.00000
     59      -7.4927      2.00000
     60      -7.4697      2.00000
     61      -7.3985      2.00000
     62      -7.3756      2.00000
     63      -7.3632      2.00000
     64      -7.3445      2.00000
     65      -7.0976      2.00000
     66      -7.0907      2.00000
     67      -7.0768      2.00000
     68      -7.0474      2.00000
     69      -6.7519      2.00000
     70      -6.6878      2.00000
     71      -6.6770      2.00000
     72      -6.6446      2.00000
     73      -6.5740      2.00000
     74      -6.5541      2.00000
     75      -6.4763      2.00000
     76      -6.4292      2.00000
     77      -6.3222      2.00000
     78      -6.3088      2.00000
     79      -6.2446      2.00000
     80      -6.2018      2.00000
     81      -5.9884      2.00000
     82      -5.9260      2.00000
     83      -5.8103      2.00000
     84      -5.7777      2.00000
     85      -5.6398      2.00000
     86      -5.6082      2.00000
     87      -5.5736      2.00000
     88      -5.5393      2.00000
     89      -5.5026      2.00000
     90      -5.4849      2.00000
     91      -5.4164      2.00000
     92      -5.3651      2.00000
     93      -5.2217      2.00000
     94      -5.1636      2.00000
     95      -5.1179      2.00000
     96      -5.1011      2.00000
     97      -4.8871      2.00000
     98      -4.8298      2.00000
     99      -4.7761      2.00000
    100      -4.7380      2.00000
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    103      -4.6252      2.00000
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    105      -4.5835      2.00000
    106      -4.5138      2.00000
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    110      -4.2482      2.00000
    111      -4.2407      2.00000
    112      -4.2165      2.00000
    113      -4.1144      2.00000
    114      -4.0407      2.00000
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    116      -3.8817      2.00000
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    125      -2.4783      2.00000
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    150      -1.1702      2.00000
    151      -1.1342      2.00000
    152      -1.1061      2.00000
    153      -0.9557      2.00081
    154      -0.8928      2.01168
    155      -0.8303      2.05806
    156      -0.7747      2.02700
    157       3.5956      0.00000
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    159       3.7016      0.00000
    160       3.7618      0.00000
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    165       4.1304      0.00000
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    168       4.3308      0.00000
    169       5.0677      0.00000
    170       5.4350      0.00000
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    175       6.0465      0.00000
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    177       6.3455      0.00000
    178       6.3968      0.00000
    179       6.4609      0.00000
    180       6.6026      0.00000
    181       7.0556      0.00000
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    183       7.2682      0.00000
    184       7.3401      0.00000
    185       7.6644      0.00000
    186       7.7627      0.00000
    187       7.8533      0.00000
    188       7.9506      0.00000
    189       8.0362      0.00000
    190       8.0688      0.00000
    191       8.1397      0.00000
    192       8.2209      0.00000
    193       8.3410      0.00000
    194       8.3689      0.00000
    195       8.4289      0.00000
    196       8.4784      0.00000
    197       8.6131      0.00000
    198       8.6636      0.00000
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    200       8.9427      0.00000
    201       9.0514      0.00000
    202       9.1140      0.00000
    203       9.1668      0.00000
    204       9.2750      0.00000
    205       9.3040      0.00000
    206       9.4112      0.00000
    207       9.5092      0.00000
    208       9.5714      0.00000
    209       9.6602      0.00000
    210       9.7454      0.00000
    211       9.8145      0.00000
    212       9.8985      0.00000
    213       9.9865      0.00000
    214      10.0326      0.00000
    215      10.1075      0.00000
    216      10.1507      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0388      2.00000
      2     -22.0117      2.00000
      3     -21.9326      2.00000
      4     -21.9311      2.00000
      5     -21.9006      2.00000
      6     -21.8937      2.00000
      7     -21.8295      2.00000
      8     -21.8236      2.00000
      9     -21.8067      2.00000
     10     -21.7994      2.00000
     11     -21.7891      2.00000
     12     -21.7740      2.00000
     13     -20.0359      2.00000
     14     -20.0325      2.00000
     15     -20.0318      2.00000
     16     -20.0290      2.00000
     17     -19.8130      2.00000
     18     -19.7781      2.00000
     19     -19.6554      2.00000
     20     -19.6462      2.00000
     21     -19.6375      2.00000
     22     -19.6328      2.00000
     23     -19.5342      2.00000
     24     -19.5308      2.00000
     25     -19.4987      2.00000
     26     -19.4783      2.00000
     27     -19.4733      2.00000
     28     -19.4712      2.00000
     29     -14.4669      2.00000
     30     -14.4651      2.00000
     31     -14.4630      2.00000
     32     -14.4578      2.00000
     33      -9.8447      2.00000
     34      -9.7942      2.00000
     35      -9.7732      2.00000
     36      -9.7055      2.00000
     37      -9.6741      2.00000
     38      -9.6377      2.00000
     39      -9.5734      2.00000
     40      -9.5264      2.00000
     41      -9.4223      2.00000
     42      -9.2918      2.00000
     43      -9.2449      2.00000
     44      -9.2041      2.00000
     45      -8.7063      2.00000
     46      -8.6954      2.00000
     47      -8.5770      2.00000
     48      -8.5726      2.00000
     49      -8.4444      2.00000
     50      -8.4291      2.00000
     51      -8.2642      2.00000
     52      -8.2586      2.00000
     53      -8.2123      2.00000
     54      -8.1837      2.00000
     55      -8.0536      2.00000
     56      -7.9381      2.00000
     57      -7.5538      2.00000
     58      -7.5181      2.00000
     59      -7.4887      2.00000
     60      -7.4621      2.00000
     61      -7.4225      2.00000
     62      -7.3792      2.00000
     63      -7.3589      2.00000
     64      -7.3421      2.00000
     65      -7.1021      2.00000
     66      -7.0997      2.00000
     67      -7.0729      2.00000
     68      -7.0380      2.00000
     69      -6.7306      2.00000
     70      -6.6745      2.00000
     71      -6.6706      2.00000
     72      -6.6215      2.00000
     73      -6.5948      2.00000
     74      -6.5833      2.00000
     75      -6.4887      2.00000
     76      -6.4862      2.00000
     77      -6.3047      2.00000
     78      -6.3003      2.00000
     79      -6.2250      2.00000
     80      -6.2185      2.00000
     81      -6.0015      2.00000
     82      -5.9201      2.00000
     83      -5.7779      2.00000
     84      -5.7500      2.00000
     85      -5.6526      2.00000
     86      -5.5920      2.00000
     87      -5.5789      2.00000
     88      -5.5470      2.00000
     89      -5.5107      2.00000
     90      -5.4606      2.00000
     91      -5.4116      2.00000
     92      -5.3726      2.00000
     93      -5.2105      2.00000
     94      -5.1942      2.00000
     95      -5.0990      2.00000
     96      -5.0940      2.00000
     97      -4.8519      2.00000
     98      -4.8302      2.00000
     99      -4.7708      2.00000
    100      -4.7233      2.00000
    101      -4.6759      2.00000
    102      -4.6627      2.00000
    103      -4.6123      2.00000
    104      -4.5614      2.00000
    105      -4.5479      2.00000
    106      -4.5124      2.00000
    107      -4.4852      2.00000
    108      -4.4490      2.00000
    109      -4.2617      2.00000
    110      -4.2405      2.00000
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    114      -4.0604      2.00000
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    116      -4.0020      2.00000
    117      -3.4904      2.00000
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    120      -2.9917      2.00000
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    122      -2.6126      2.00000
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    124      -2.5337      2.00000
    125      -2.4466      2.00000
    126      -2.4230      2.00000
    127      -2.4093      2.00000
    128      -2.3027      2.00000
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    130      -2.2636      2.00000
    131      -2.2498      2.00000
    132      -2.1939      2.00000
    133      -2.1838      2.00000
    134      -2.1644      2.00000
    135      -2.1169      2.00000
    136      -2.1049      2.00000
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    138      -2.0167      2.00000
    139      -1.9466      2.00000
    140      -1.9212      2.00000
    141      -1.8354      2.00000
    142      -1.8177      2.00000
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    144      -1.7219      2.00000
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    150      -1.1455      2.00000
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    152      -1.0288      2.00001
    153      -1.0073      2.00005
    154      -0.8852      2.01506
    155      -0.8640      2.02844
    156      -0.8233      2.06361
    157       3.5485      0.00000
    158       3.5730      0.00000
    159       3.7213      0.00000
    160       3.7602      0.00000
    161       3.8017      0.00000
    162       3.8604      0.00000
    163       3.9232      0.00000
    164       3.9593      0.00000
    165       4.1969      0.00000
    166       4.2068      0.00000
    167       4.2893      0.00000
    168       4.3673      0.00000
    169       4.9103      0.00000
    170       5.3490      0.00000
    171       5.5831      0.00000
    172       5.7667      0.00000
    173       6.0279      0.00000
    174       6.1440      0.00000
    175       6.1573      0.00000
    176       6.3171      0.00000
    177       6.3358      0.00000
    178       6.4102      0.00000
    179       6.5725      0.00000
    180       6.7098      0.00000
    181       6.9491      0.00000
    182       6.9753      0.00000
    183       7.1231      0.00000
    184       7.1964      0.00000
    185       7.6629      0.00000
    186       7.6806      0.00000
    187       7.8109      0.00000
    188       7.9205      0.00000
    189       7.9324      0.00000
    190       8.0563      0.00000
    191       8.0914      0.00000
    192       8.1273      0.00000
    193       8.2228      0.00000
    194       8.2396      0.00000
    195       8.3940      0.00000
    196       8.5045      0.00000
    197       8.5409      0.00000
    198       8.6671      0.00000
    199       8.8126      0.00000
    200       8.8968      0.00000
    201       8.9006      0.00000
    202       9.0839      0.00000
    203       9.1806      0.00000
    204       9.2029      0.00000
    205       9.2531      0.00000
    206       9.4704      0.00000
    207       9.5539      0.00000
    208       9.6823      0.00000
    209       9.7514      0.00000
    210       9.8031      0.00000
    211       9.8839      0.00000
    212       9.9214      0.00000
    213       9.9890      0.00000
    214      10.0892      0.00000
    215      10.1242      0.00000
    216      10.2168      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9937      2.00000
      3     -21.9659      2.00000
      4     -21.9524      2.00000
      5     -21.8783      2.00000
      6     -21.8760      2.00000
      7     -21.8427      2.00000
      8     -21.8353      2.00000
      9     -21.8121      2.00000
     10     -21.8013      2.00000
     11     -21.7853      2.00000
     12     -21.7758      2.00000
     13     -20.0347      2.00000
     14     -20.0329      2.00000
     15     -20.0319      2.00000
     16     -20.0290      2.00000
     17     -19.7781      2.00000
     18     -19.7493      2.00000
     19     -19.6998      2.00000
     20     -19.6826      2.00000
     21     -19.6026      2.00000
     22     -19.6015      2.00000
     23     -19.5472      2.00000
     24     -19.5449      2.00000
     25     -19.5063      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4641      2.00000
     29     -14.4658      2.00000
     30     -14.4645      2.00000
     31     -14.4638      2.00000
     32     -14.4581      2.00000
     33      -9.8349      2.00000
     34      -9.8049      2.00000
     35      -9.7547      2.00000
     36      -9.7150      2.00000
     37      -9.6380      2.00000
     38      -9.6261      2.00000
     39      -9.5851      2.00000
     40      -9.5590      2.00000
     41      -9.3850      2.00000
     42      -9.2987      2.00000
     43      -9.2658      2.00000
     44      -9.2204      2.00000
     45      -8.7156      2.00000
     46      -8.7062      2.00000
     47      -8.5819      2.00000
     48      -8.5760      2.00000
     49      -8.4104      2.00000
     50      -8.3602      2.00000
     51      -8.3027      2.00000
     52      -8.2770      2.00000
     53      -8.2105      2.00000
     54      -8.1352      2.00000
     55      -8.1132      2.00000
     56      -7.9868      2.00000
     57      -7.5386      2.00000
     58      -7.5192      2.00000
     59      -7.4927      2.00000
     60      -7.4696      2.00000
     61      -7.3983      2.00000
     62      -7.3757      2.00000
     63      -7.3630      2.00000
     64      -7.3447      2.00000
     65      -7.0983      2.00000
     66      -7.0906      2.00000
     67      -7.0761      2.00000
     68      -7.0476      2.00000
     69      -6.7517      2.00000
     70      -6.6875      2.00000
     71      -6.6776      2.00000
     72      -6.6443      2.00000
     73      -6.5740      2.00000
     74      -6.5545      2.00000
     75      -6.4767      2.00000
     76      -6.4288      2.00000
     77      -6.3220      2.00000
     78      -6.3089      2.00000
     79      -6.2446      2.00000
     80      -6.2018      2.00000
     81      -5.9880      2.00000
     82      -5.9261      2.00000
     83      -5.8106      2.00000
     84      -5.7780      2.00000
     85      -5.6398      2.00000
     86      -5.6075      2.00000
     87      -5.5733      2.00000
     88      -5.5395      2.00000
     89      -5.5032      2.00000
     90      -5.4844      2.00000
     91      -5.4160      2.00000
     92      -5.3656      2.00000
     93      -5.2229      2.00000
     94      -5.1624      2.00000
     95      -5.1167      2.00000
     96      -5.1026      2.00000
     97      -4.8873      2.00000
     98      -4.8298      2.00000
     99      -4.7759      2.00000
    100      -4.7381      2.00000
    101      -4.6965      2.00000
    102      -4.6693      2.00000
    103      -4.6252      2.00000
    104      -4.6128      2.00000
    105      -4.5834      2.00000
    106      -4.5138      2.00000
    107      -4.4626      2.00000
    108      -4.4260      2.00000
    109      -4.2659      2.00000
    110      -4.2483      2.00000
    111      -4.2406      2.00000
    112      -4.2165      2.00000
    113      -4.1144      2.00000
    114      -4.0408      2.00000
    115      -4.0111      2.00000
    116      -3.8817      2.00000
    117      -3.3342      2.00000
    118      -3.1308      2.00000
    119      -2.9352      2.00000
    120      -2.8808      2.00000
    121      -2.8041      2.00000
    122      -2.7641      2.00000
    123      -2.6222      2.00000
    124      -2.5357      2.00000
    125      -2.4781      2.00000
    126      -2.4231      2.00000
    127      -2.3659      2.00000
    128      -2.3337      2.00000
    129      -2.2976      2.00000
    130      -2.2733      2.00000
    131      -2.2434      2.00000
    132      -2.2124      2.00000
    133      -2.1746      2.00000
    134      -2.1128      2.00000
    135      -2.0784      2.00000
    136      -2.0487      2.00000
    137      -2.0133      2.00000
    138      -1.9909      2.00000
    139      -1.9608      2.00000
    140      -1.9285      2.00000
    141      -1.8614      2.00000
    142      -1.8003      2.00000
    143      -1.7549      2.00000
    144      -1.7387      2.00000
    145      -1.4829      2.00000
    146      -1.4485      2.00000
    147      -1.3476      2.00000
    148      -1.2883      2.00000
    149      -1.2336      2.00000
    150      -1.1693      2.00000
    151      -1.1353      2.00000
    152      -1.1060      2.00000
    153      -0.9556      2.00081
    154      -0.8924      2.01184
    155      -0.8304      2.05793
    156      -0.7748      2.02753
    157       3.5956      0.00000
    158       3.6407      0.00000
    159       3.7016      0.00000
    160       3.7617      0.00000
    161       3.8258      0.00000
    162       3.8755      0.00000
    163       3.9050      0.00000
    164       3.9479      0.00000
    165       4.1306      0.00000
    166       4.2147      0.00000
    167       4.2619      0.00000
    168       4.3310      0.00000
    169       5.0676      0.00000
    170       5.4351      0.00000
    171       5.5030      0.00000
    172       5.7110      0.00000
    173       5.8471      0.00000
    174       5.9894      0.00000
    175       6.0462      0.00000
    176       6.1660      0.00000
    177       6.3450      0.00000
    178       6.3966      0.00000
    179       6.4612      0.00000
    180       6.6035      0.00000
    181       7.0561      0.00000
    182       7.1059      0.00000
    183       7.2680      0.00000
    184       7.3401      0.00000
    185       7.6647      0.00000
    186       7.7629      0.00000
    187       7.8528      0.00000
    188       7.9512      0.00000
    189       8.0365      0.00000
    190       8.0684      0.00000
    191       8.1398      0.00000
    192       8.2211      0.00000
    193       8.3408      0.00000
    194       8.3685      0.00000
    195       8.4273      0.00000
    196       8.4789      0.00000
    197       8.6120      0.00000
    198       8.6641      0.00000
    199       8.8262      0.00000
    200       8.9433      0.00000
    201       9.0517      0.00000
    202       9.1139      0.00000
    203       9.1680      0.00000
    204       9.2753      0.00000
    205       9.3038      0.00000
    206       9.4116      0.00000
    207       9.5080      0.00000
    208       9.5712      0.00000
    209       9.6600      0.00000
    210       9.7453      0.00000
    211       9.8147      0.00000
    212       9.8994      0.00000
    213       9.9861      0.00000
    214      10.0322      0.00000
    215      10.1089      0.00000
    216      10.1490      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9937      2.00000
      3     -21.9659      2.00000
      4     -21.9524      2.00000
      5     -21.8782      2.00000
      6     -21.8762      2.00000
      7     -21.8425      2.00000
      8     -21.8355      2.00000
      9     -21.8121      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7758      2.00000
     13     -20.0347      2.00000
     14     -20.0329      2.00000
     15     -20.0318      2.00000
     16     -20.0290      2.00000
     17     -19.7781      2.00000
     18     -19.7492      2.00000
     19     -19.6999      2.00000
     20     -19.6826      2.00000
     21     -19.6026      2.00000
     22     -19.6016      2.00000
     23     -19.5471      2.00000
     24     -19.5450      2.00000
     25     -19.5061      2.00000
     26     -19.5010      2.00000
     27     -19.4689      2.00000
     28     -19.4639      2.00000
     29     -14.4658      2.00000
     30     -14.4645      2.00000
     31     -14.4638      2.00000
     32     -14.4581      2.00000
     33      -9.8350      2.00000
     34      -9.8048      2.00000
     35      -9.7548      2.00000
     36      -9.7151      2.00000
     37      -9.6377      2.00000
     38      -9.6263      2.00000
     39      -9.5850      2.00000
     40      -9.5591      2.00000
     41      -9.3849      2.00000
     42      -9.2988      2.00000
     43      -9.2656      2.00000
     44      -9.2204      2.00000
     45      -8.7177      2.00000
     46      -8.7039      2.00000
     47      -8.5843      2.00000
     48      -8.5733      2.00000
     49      -8.4113      2.00000
     50      -8.3597      2.00000
     51      -8.3026      2.00000
     52      -8.2771      2.00000
     53      -8.2112      2.00000
     54      -8.1345      2.00000
     55      -8.1131      2.00000
     56      -7.9870      2.00000
     57      -7.5385      2.00000
     58      -7.5193      2.00000
     59      -7.4925      2.00000
     60      -7.4697      2.00000
     61      -7.3985      2.00000
     62      -7.3757      2.00000
     63      -7.3631      2.00000
     64      -7.3445      2.00000
     65      -7.0979      2.00000
     66      -7.0911      2.00000
     67      -7.0757      2.00000
     68      -7.0477      2.00000
     69      -6.7517      2.00000
     70      -6.6884      2.00000
     71      -6.6773      2.00000
     72      -6.6441      2.00000
     73      -6.5740      2.00000
     74      -6.5535      2.00000
     75      -6.4765      2.00000
     76      -6.4295      2.00000
     77      -6.3224      2.00000
     78      -6.3086      2.00000
     79      -6.2449      2.00000
     80      -6.2017      2.00000
     81      -5.9881      2.00000
     82      -5.9263      2.00000
     83      -5.8106      2.00000
     84      -5.7771      2.00000
     85      -5.6400      2.00000
     86      -5.6074      2.00000
     87      -5.5736      2.00000
     88      -5.5395      2.00000
     89      -5.5032      2.00000
     90      -5.4850      2.00000
     91      -5.4170      2.00000
     92      -5.3653      2.00000
     93      -5.2208      2.00000
     94      -5.1618      2.00000
     95      -5.1180      2.00000
     96      -5.1022      2.00000
     97      -4.8879      2.00000
     98      -4.8296      2.00000
     99      -4.7760      2.00000
    100      -4.7384      2.00000
    101      -4.6967      2.00000
    102      -4.6691      2.00000
    103      -4.6251      2.00000
    104      -4.6129      2.00000
    105      -4.5835      2.00000
    106      -4.5138      2.00000
    107      -4.4626      2.00000
    108      -4.4261      2.00000
    109      -4.2659      2.00000
    110      -4.2482      2.00000
    111      -4.2407      2.00000
    112      -4.2165      2.00000
    113      -4.1150      2.00000
    114      -4.0405      2.00000
    115      -4.0107      2.00000
    116      -3.8816      2.00000
    117      -3.3342      2.00000
    118      -3.1309      2.00000
    119      -2.9352      2.00000
    120      -2.8808      2.00000
    121      -2.8042      2.00000
    122      -2.7640      2.00000
    123      -2.6223      2.00000
    124      -2.5357      2.00000
    125      -2.4783      2.00000
    126      -2.4231      2.00000
    127      -2.3659      2.00000
    128      -2.3336      2.00000
    129      -2.2976      2.00000
    130      -2.2731      2.00000
    131      -2.2435      2.00000
    132      -2.2123      2.00000
    133      -2.1746      2.00000
    134      -2.1128      2.00000
    135      -2.0784      2.00000
    136      -2.0485      2.00000
    137      -2.0133      2.00000
    138      -1.9910      2.00000
    139      -1.9609      2.00000
    140      -1.9287      2.00000
    141      -1.8614      2.00000
    142      -1.8004      2.00000
    143      -1.7549      2.00000
    144      -1.7388      2.00000
    145      -1.4827      2.00000
    146      -1.4488      2.00000
    147      -1.3477      2.00000
    148      -1.2883      2.00000
    149      -1.2339      2.00000
    150      -1.1692      2.00000
    151      -1.1350      2.00000
    152      -1.1055      2.00000
    153      -0.9561      2.00079
    154      -0.8919      2.01205
    155      -0.8311      2.05730
    156      -0.7745      2.02638
    157       3.5956      0.00000
    158       3.6407      0.00000
    159       3.7018      0.00000
    160       3.7617      0.00000
    161       3.8257      0.00000
    162       3.8756      0.00000
    163       3.9050      0.00000
    164       3.9479      0.00000
    165       4.1306      0.00000
    166       4.2145      0.00000
    167       4.2622      0.00000
    168       4.3309      0.00000
    169       5.0675      0.00000
    170       5.4350      0.00000
    171       5.5030      0.00000
    172       5.7115      0.00000
    173       5.8466      0.00000
    174       5.9905      0.00000
    175       6.0463      0.00000
    176       6.1652      0.00000
    177       6.3451      0.00000
    178       6.3961      0.00000
    179       6.4611      0.00000
    180       6.6039      0.00000
    181       7.0561      0.00000
    182       7.1056      0.00000
    183       7.2680      0.00000
    184       7.3403      0.00000
    185       7.6644      0.00000
    186       7.7632      0.00000
    187       7.8529      0.00000
    188       7.9515      0.00000
    189       8.0363      0.00000
    190       8.0690      0.00000
    191       8.1390      0.00000
    192       8.2192      0.00000
    193       8.3413      0.00000
    194       8.3690      0.00000
    195       8.4288      0.00000
    196       8.4787      0.00000
    197       8.6101      0.00000
    198       8.6652      0.00000
    199       8.8264      0.00000
    200       8.9431      0.00000
    201       9.0512      0.00000
    202       9.1144      0.00000
    203       9.1673      0.00000
    204       9.2751      0.00000
    205       9.3027      0.00000
    206       9.4123      0.00000
    207       9.5100      0.00000
    208       9.5721      0.00000
    209       9.6613      0.00000
    210       9.7456      0.00000
    211       9.8137      0.00000
    212       9.8989      0.00000
    213       9.9866      0.00000
    214      10.0306      0.00000
    215      10.1083      0.00000
    216      10.1507      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.617   0.080   0.000   0.697
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.645   0.000   3.877
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.940 131.260  39.663 249.863

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.55: real time    7.55
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.99432 -2965.76914 -3818.66632     0.08990     0.10290    -0.08632
  Hartree  3196.34254  3660.91127  3275.09628     0.00619     0.05293    -0.06014
  E(xc)   -1437.38796 -1434.98860 -1436.86328    -0.00000     0.00080    -0.00039
  Local   -3194.74349 -4499.42034 -3309.83259    -0.05217    -0.15916     0.15774
  n-local  -948.33555  -979.36559  -965.22425     0.00552     0.01518    -0.00041
  augment   313.69186   319.29784   317.85983    -0.00143    -0.00158    -0.00019
  Kinetic  5261.12338  5254.26055  5293.16498    -0.02432    -0.08412     0.01582
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89019     0.11973     0.72838     0.02368    -0.07305     0.02611
  in kB       1.86646     0.25103     1.52719     0.04966    -0.15316     0.05474
  external pressure =        1.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.252E-03 -.518E-03 -.581E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.117E-03 0.719E-04 0.420E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.364E-04 0.108E-03 -.105E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.388E-03 -.491E-04 -.728E-04
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.339E-03 -.369E-03 -.384E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.482E-03 0.441E-03 0.643E-04
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.409E-04 -.531E-03 -.360E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.168E-03 0.974E-04 0.175E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.353E-03 0.382E-03 -.812E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.521E-04 -.219E-03 0.985E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.573E-05 0.170E-04 -.790E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.768E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.154E-04 -.116E-02 0.971E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.657E-04 0.563E-04 -.560E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.407E-03 -.323E-03 0.883E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.287E-03 0.111E-03 -.101E-02
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.136E-03 -.232E-03 0.120E-02
   -.820E+02 -.160E+03 -.483E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.406E-03 0.255E-03 0.139E-03
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.808E-04 0.179E-03 -.261E-03
   -.819E+02 0.160E+03 -.484E+01   0.912E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.539E-03 0.380E-03 -.480E-04
   0.820E+02 -.160E+03 -.485E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.207E-03 -.511E-03 -.263E-03
   0.996E+01 -.161E+03 0.415E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.338E+02   -.225E-03 0.138E-03 0.121E-02
   -.996E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   -.129E-03 -.125E-03 -.984E-03
   0.995E+01 0.161E+03 0.420E+01   -.198E+02 -.185E+03 0.296E+02   0.983E+01 0.245E+02 -.338E+02   0.146E-03 0.753E-03 0.244E-02
   -.995E+01 -.161E+03 0.412E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   0.295E-06 -.116E-03 -.109E-02
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.960E-04 -.425E-03 -.448E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.494E+01 0.395E+01   0.322E-03 0.865E-04 0.424E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.129E-03 -.637E-04 -.365E-03
   0.587E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.134E-03 0.319E-03 0.250E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   -.245E-03 0.158E-03 -.222E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.230E-04 -.314E-03 0.306E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.105E-04 0.138E-03 -.513E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.208E-03 -.418E-03 0.408E-03
   -.271E+02 0.110E+03 -.467E+01   0.274E+02 -.118E+03 0.452E+01   -.290E+00 0.777E+01 0.151E+00   -.257E-03 0.562E-04 0.397E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   0.266E-04 0.112E-04 -.407E-03
   -.271E+02 -.110E+03 -.467E+01   0.274E+02 0.118E+03 0.451E+01   -.289E+00 -.777E+01 0.152E+00   0.120E-03 0.321E-03 0.848E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.454E+01   0.289E+00 0.777E+01 0.151E+00   0.897E-04 -.224E-04 -.432E-03
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.244E-04 -.258E-04 -.781E-04
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.316E+01 -.372E+01 0.292E+01   0.601E-04 0.382E-04 0.131E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.248E-04 -.562E-04 -.124E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.322E-04 0.141E-03 0.128E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.382E-04 0.896E-04 -.584E-04
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.232E-05 -.337E-04 0.348E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.147E-04 0.808E-04 -.125E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.406E-04 -.742E-04 0.242E-04
   -.709E+01 0.548E+02 -.742E+00   0.740E+01 -.604E+02 0.644E+00   -.312E+00 0.569E+01 0.946E-01   -.488E-04 -.746E-04 0.118E-03
   0.709E+01 -.548E+02 -.745E+00   -.740E+01 0.604E+02 0.647E+00   0.312E+00 -.569E+01 0.946E-01   0.909E-06 -.959E-05 -.151E-03
   -.709E+01 -.548E+02 -.741E+00   0.740E+01 0.604E+02 0.644E+00   -.312E+00 -.569E+01 0.946E-01   0.123E-04 0.202E-04 0.158E-03
   0.709E+01 0.548E+02 -.746E+00   -.740E+01 -.604E+02 0.648E+00   0.312E+00 0.569E+01 0.946E-01   0.131E-04 0.465E-04 -.178E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.164E-03 0.422E-03 -.137E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.119E-04 -.642E-05 -.663E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.316E-04 0.113E-03 0.627E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.250E-04 -.354E-04 -.673E-04
   0.361E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.729E+00 0.464E+01 0.479E+01   -.145E-04 -.303E-03 -.193E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.352E+02   0.728E+00 -.464E+01 0.479E+01   -.336E-04 0.775E-04 -.105E-03
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.223E-04 -.348E-04 0.553E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.485E-04 -.268E-04 -.903E-04
   -.389E+02 0.799E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.290E-03 -.747E-04 0.366E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.618E-05 -.565E-05 -.183E-03
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.443E-04 0.221E-04 0.168E-03
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.202E-04 0.585E-05 -.145E-03
   0.218E+02 -.361E+02 -.288E+02   -.226E+02 0.421E+02 0.321E+02   0.823E+00 -.605E+01 -.346E+01   -.569E-05 0.488E-03 0.458E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.137E-05 -.102E-03 -.822E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.729E-04 0.521E-04 0.158E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.226E-05 0.221E-04 -.997E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.433E+00 0.528E+01 -.467E+01   0.274E-04 -.472E-03 0.868E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.110E-04 0.568E-04 -.110E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.143E-04 -.680E-05 0.160E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.196E-05 0.897E-05 -.129E-03
   -.510E+02 0.310E+00 0.464E+02   0.560E+02 0.162E+00 -.493E+02   -.495E+01 -.464E+00 0.295E+01   0.143E-03 -.525E-03 0.151E-04
   0.511E+02 -.346E+00 0.463E+02   -.561E+02 -.115E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.250E-03 0.643E-04 -.697E-03
   -.511E+02 -.346E+00 0.464E+02   0.561E+02 -.116E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   -.700E-05 0.196E-03 0.506E-03
   0.511E+02 0.347E+00 0.463E+02   -.561E+02 0.114E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.224E-03 -.848E-04 -.555E-03
   0.140E+03 0.197E+02 0.416E+01   -.168E+03 -.244E+02 -.197E+02   0.276E+02 0.489E+01 0.157E+02   -.152E-03 -.492E-02 -.163E-02
   -.140E+03 -.201E+02 0.403E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.576E-04 0.740E-04 -.675E-03
   0.140E+03 -.201E+02 0.405E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.244E-03 0.844E-04 0.512E-03
   -.140E+03 0.201E+02 0.403E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.283E-04 -.349E-04 -.585E-03
   -.310E+02 0.555E+01 -.112E+01   0.304E+02 -.569E+01 0.101E+01   0.641E+00 0.144E+00 0.115E+00   -.268E-03 -.445E-03 -.166E-02
   0.310E+02 -.555E+01 -.111E+01   -.304E+02 0.569E+01 0.984E+00   -.641E+00 -.145E+00 0.117E+00   0.158E-03 0.169E-03 0.192E-02
   -.310E+02 -.554E+01 -.113E+01   0.303E+02 0.569E+01 0.101E+01   0.642E+00 -.144E+00 0.115E+00   0.460E-03 0.369E-04 -.597E-03
   0.310E+02 0.553E+01 -.111E+01   -.303E+02 -.567E+01 0.989E+00   -.643E+00 0.142E+00 0.117E+00   0.428E-03 -.691E-03 0.604E-03
 -----------------------------------------------------------------------------------------------
   -.393E-01 -.178E-02 -.870E+02   -.231E-12 -.371E-12 0.253E-12   0.387E-01 0.942E-02 0.869E+02   0.719E-03 -.705E-02 -.144E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008598      0.000351      0.002015
      5.85174      4.41008      7.77832         0.008761     -0.000485      0.002851
      7.23227      0.58482      2.05292        -0.008472     -0.000236      0.002536
      1.49040      7.06570      7.77832         0.008366      0.000573      0.002334
      1.17849      1.78907      2.03720        -0.002279      0.007060      0.002449
      7.54419      5.86146      7.76259         0.002915     -0.006741      0.002367
      5.53982      2.03619      2.03720        -0.001905     -0.006402      0.003028
      3.18285      5.61433      7.76259         0.002094      0.006261      0.001722
      3.88750      5.58035      0.47905        -0.001730      0.001265     -0.001613
      4.83517      2.07017      6.20445         0.001224     -0.001108     -0.001005
      8.24884      5.89543      0.47905        -0.001171     -0.001357     -0.001008
      0.47384      1.75509      6.20445         0.002688      0.001072     -0.000763
      2.19921      7.04183      0.44383         0.003052     -0.000299     -0.001140
      6.52346      0.60869      6.16923        -0.003127      0.000264     -0.000585
      6.56055      4.43396      0.44383         0.003006      0.000158     -0.000555
      2.16213      3.21657      6.16923        -0.003041      0.000204     -0.001715
      4.95944      4.93485      3.06032         0.001555     -0.004832     -0.005372
      3.76324      2.71567      8.78572        -0.001971      0.004504     -0.006492
      0.59810      6.54093      3.06032         0.002358      0.005142     -0.005546
      8.12457      1.10959      8.78572        -0.002009     -0.004433     -0.006151
      4.40000      4.87738      5.22096        -0.000203     -0.006292      0.002484
      4.32268      2.77314     10.94636         0.000046      0.006270      0.002413
      0.03866      6.59841      5.22096         0.000387      0.007250      0.005965
      8.68401      1.05212     10.94636         0.000153     -0.006274      0.001645
      2.37244      2.12406      1.73943         0.014808     -0.016235     -0.014118
      6.35023      5.52646      7.46483        -0.016105      0.015957     -0.013570
      6.73378      1.70120      1.73943         0.014490      0.016078     -0.013836
      1.98889      5.94933      7.46483        -0.014282     -0.015839     -0.013771
      2.81168      6.04831      0.95156        -0.005455     -0.007226      0.013353
      5.91099      1.60222      6.67695         0.005398      0.007345      0.012833
      7.17302      5.42748      0.95156        -0.005537      0.007451      0.013451
      1.54966      2.22304      6.67695         0.004855     -0.008241      0.013343
      4.70718      4.30298      4.13649        -0.000164      0.014782      0.004557
      4.01549      3.34754      9.86189         0.000836     -0.014547      0.005364
      0.34584      7.17281      4.13649        -0.001146     -0.016559      0.003597
      8.37683      0.47772      9.86189         0.000824      0.014590      0.005314
      2.98832      1.39735      1.17067        -0.001021      0.002173      0.001009
      5.73435      6.25318      6.89606         0.000953     -0.002130      0.001053
      7.34966      2.42791      1.17067        -0.000975     -0.002120      0.001020
      1.37301      5.22261      6.89606         0.001128      0.002055      0.001013
      2.37727      5.57205      1.85315         0.000256      0.001152     -0.000544
      6.34540      2.07847      7.57855        -0.000272     -0.001156     -0.000499
      6.73861      5.90374      1.85315         0.000381     -0.001263     -0.000510
      1.98406      1.74679      7.57855        -0.000162      0.001170     -0.000538
      4.76269      3.19589      4.11436        -0.000184      0.000978     -0.001238
      3.95998      4.45464      9.83976         0.000187     -0.000941     -0.001246
      0.40136      0.62937      4.11436        -0.000428     -0.001005     -0.000993
      8.32132      7.02115      9.83976         0.000197      0.000925     -0.001227
      0.71609      4.85159      3.46300        -0.001282      0.003019      0.001585
      8.00658      2.79893      9.18840         0.000761     -0.002550      0.001368
      5.07743      6.62420      3.46300        -0.000602     -0.002536      0.001402
      3.64524      1.02633      9.18840         0.000732      0.002410      0.001357
      0.74117      3.15247      3.13074        -0.005372      0.005961      0.007558
      7.98150      4.49805      8.85614         0.002888     -0.007722      0.008100
      5.10251      0.67279      3.13074        -0.002871     -0.007674      0.007912
      3.62016      6.97773      8.85614         0.002786      0.007575      0.007802
      1.38574      3.72703      4.60455        -0.002083      0.002101     -0.007589
      7.33694      3.92350     10.32994         0.002645     -0.002655     -0.006842
      5.74708      0.09823      4.60455        -0.002709     -0.002797     -0.007089
      2.97560      7.55229     10.32994         0.002686      0.002667     -0.006923
      7.95018      4.68042      5.00497         0.032449     -0.106809     -0.095704
      0.77249      2.97011     10.72287        -0.003655      0.003843     -0.001641
      3.58884      6.79537      4.99747         0.003639      0.003847     -0.001641
      5.13383      0.85515     10.72287        -0.003598     -0.003855     -0.001631
      8.13240      3.03149      5.17369         0.003340     -0.009698     -0.013242
      0.59027      4.61903     10.89909         0.000612     -0.006761     -0.003861
      3.77106      0.79377      5.17369        -0.000649     -0.006830     -0.003903
      4.95161      6.85675     10.89909         0.000631      0.006763     -0.003873
      0.63090      3.88174      3.88237         0.006412      0.007439      0.010105
      8.09177      3.76879      9.60776        -0.009144      0.005373     -0.001450
      4.99224      7.59405      3.88237         0.009286      0.005378     -0.001553
      3.73043      0.05648      9.60776        -0.009312     -0.005316     -0.001253
      8.04581      3.79255      4.47702        -0.039043      0.104665      0.093866
      0.67686      3.85797     10.20242         0.010475      0.004111      0.003556
      3.68447      0.03271      4.47702        -0.010519      0.004213      0.003684
      5.03820      7.61781     10.20242         0.010627     -0.004159      0.003123
      4.72373      3.82033      1.26521         0.000849      0.000898     -0.001549
      3.99894      3.83020      6.99060        -0.000811     -0.000784     -0.001964
      0.36239      0.00493      1.26521         0.000524     -0.001038     -0.001505
      8.36028      7.64559      6.99060        -0.000370      0.001612     -0.001887
 -----------------------------------------------------------------------------------
    total drift:                                0.000071      0.000599     -0.155846


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62154147 eV

  energy  without entropy=     -482.63875099  energy(sigma->0) =     -482.62727797

 d Force = 0.4738768E-03[-0.152E-02, 0.247E-02]  d Energy = 0.4360657E-03 0.378E-04
 d Force = 0.5650041E+00[ 0.557E+00, 0.573E+00]  d Ewald  = 0.5649756E+00 0.285E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  54/ 66
  Displacement:        1/  2
  Total:             107/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.91: real time    0.91
     LOOP+:  cpu time   40.55: real time   40.66


----------------------------------------- Iteration  109(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.01
     EDDAV:  cpu time    5.12: real time    5.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.22: real time    5.22

 eigenvalue-minimisations  :  4200
 total energy-change (2. order) :-0.1212167E-03  (-0.4943700E-02)
 number of electron     312.0020663 magnetization 
 augmentation part       51.5879551 magnetization 

 Broyden mixing:
  rms(total) = 0.10725E-01    rms(broyden)= 0.10713E-01
  rms(prec ) = 0.12055E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.86507483
  -Hartree energ DENC   =    -10132.57008979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33795221
  PAW double counting   =     28140.45470267   -28901.59333663
  entropy T*S    EENTRO =         0.01717624
  eigenvalues    EBANDS =     -2544.79219079
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62166243 eV

  energy without entropy =     -482.63883867  energy(sigma->0) =     -482.62738784


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  109(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.49: real time    5.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.57: real time    5.58

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.6781462E-04  (-0.5207889E-04)
 number of electron     312.0020663 magnetization 
 augmentation part       51.5875447 magnetization 

 Broyden mixing:
  rms(total) = 0.57122E-02    rms(broyden)= 0.57105E-02
  rms(prec ) = 0.62886E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7908
  1.7908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.86507483
  -Hartree energ DENC   =    -10132.67517502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34467260
  PAW double counting   =     28141.75228092   -28902.89261115
  entropy T*S    EENTRO =         0.01726384
  eigenvalues    EBANDS =     -2544.69214946
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62159461 eV

  energy without entropy =     -482.63885846  energy(sigma->0) =     -482.62734923


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  109(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.48: real time    5.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.56: real time    5.57

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) : 0.3741106E-06  (-0.1481763E-04)
 number of electron     312.0020663 magnetization 
 augmentation part       51.5873781 magnetization 

 Broyden mixing:
  rms(total) = 0.20106E-02    rms(broyden)= 0.20096E-02
  rms(prec ) = 0.22986E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5123
  1.0837  1.9409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.86507483
  -Hartree energ DENC   =    -10132.71373820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34747101
  PAW double counting   =     28142.81040285   -28903.95142866
  entropy T*S    EENTRO =         0.01730394
  eigenvalues    EBANDS =     -2544.65572884
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62159424 eV

  energy without entropy =     -482.63889818  energy(sigma->0) =     -482.62736222


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  109(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.84: real time    5.84
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.91: real time    5.93

 eigenvalue-minimisations  :  4968
 total energy-change (2. order) : 0.1507939E-05  (-0.2061795E-05)
 number of electron     312.0020663 magnetization 
 augmentation part       51.5874885 magnetization 

 Broyden mixing:
  rms(total) = 0.94609E-03    rms(broyden)= 0.94592E-03
  rms(prec ) = 0.10205E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5734
  2.4349  1.1427  1.1427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.86507483
  -Hartree energ DENC   =    -10132.69360725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34641924
  PAW double counting   =     28143.05474930   -28904.19586700
  entropy T*S    EENTRO =         0.01727246
  eigenvalues    EBANDS =     -2544.67468313
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62159273 eV

  energy without entropy =     -482.63886519  energy(sigma->0) =     -482.62735022


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  109(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.20: real time    5.20
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.27: real time    5.29

 eigenvalue-minimisations  :  4344
 total energy-change (2. order) :-0.1106079E-05  (-0.3534860E-06)
 number of electron     312.0020663 magnetization 
 augmentation part       51.5874430 magnetization 

 Broyden mixing:
  rms(total) = 0.20889E-03    rms(broyden)= 0.20881E-03
  rms(prec ) = 0.26642E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4543
  2.4470  1.2313  1.2313  0.9075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.86507483
  -Hartree energ DENC   =    -10132.70169923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34695723
  PAW double counting   =     28143.30740589   -28904.44959760
  entropy T*S    EENTRO =         0.01727246
  eigenvalues    EBANDS =     -2544.66605624
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62159384 eV

  energy without entropy =     -482.63886630  energy(sigma->0) =     -482.62735132


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  109(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.90: real time    5.90
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.94: real time    5.95

 eigenvalue-minimisations  :  4968
 total energy-change (2. order) :-0.7757353E-07  (-0.3890190E-07)
 number of electron     312.0020663 magnetization 
 augmentation part       51.5874430 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.86507483
  -Hartree energ DENC   =    -10132.70008502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34682972
  PAW double counting   =     28143.31691632   -28904.45918206
  entropy T*S    EENTRO =         0.01727141
  eigenvalues    EBANDS =     -2544.66746792
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62159391 eV

  energy without entropy =     -482.63886532  energy(sigma->0) =     -482.62735105


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8691
   2-  1s   -505.8685
   3-  1s   -505.8693
   4-  1s   -505.8691
   5-  1s   -506.0266
   6-  1s   -506.0259
   7-  1s   -506.0269
   8-  1s   -506.0268
   9-  1s   -506.0321
  10-  1s   -506.0321
  11-  1s   -506.0323
  12-  1s   -506.0324
  13-  1s   -506.1470
  14-  1s   -506.1471
  15-  1s   -506.1472
  16-  1s   -506.1469
  17-  1s   -505.9746
  18-  1s   -505.9740
  19-  1s   -505.9746
  20-  1s   -505.9740
  21-  1s   -505.9167
  22-  1s   -505.9163
  23-  1s   -505.9163
  24-  1s   -505.9164
  25-  1s   -267.2571
  26-  1s   -267.2565
  27-  1s   -267.2573
  28-  1s   -267.2570
  29-  1s   -267.3742
  30-  1s   -267.3742
  31-  1s   -267.3745
  32-  1s   -267.3743
  33-  1s   -267.2755
  34-  1s   -267.2751
  35-  1s   -267.2753
  36-  1s   -267.2751
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3138
  70-  1s   -378.3142
  71-  1s   -378.3147
  72-  1s   -378.3144
  73-  1s   -376.6044
  74-  1s   -376.6140
  75-  1s   -376.6142
  76-  1s   -376.6140
  77-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5718  3p    -77.7692
     
  78-  1s  -9518.5433  2s  -1151.9874  2p   -997.6376  3s   -123.5717  3p    -77.7691
     
  79-  1s  -9518.5434  2s  -1151.9875  2p   -997.6378  3s   -123.5719  3p    -77.7692
     
  80-  1s  -9518.5433  2s  -1151.9873  2p   -997.6376  3s   -123.5717  3p    -77.7691
     

 E-fermi :  -0.6833     XC(G=0):  -8.6683     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0697      2.00000
      2     -22.0261      2.00000
      3     -21.9419      2.00000
      4     -21.9400      2.00000
      5     -21.8683      2.00000
      6     -21.8675      2.00000
      7     -21.8354      2.00000
      8     -21.8233      2.00000
      9     -21.8087      2.00000
     10     -21.7898      2.00000
     11     -21.7841      2.00000
     12     -21.7674      2.00000
     13     -20.0429      2.00000
     14     -20.0357      2.00000
     15     -20.0328      2.00000
     16     -20.0313      2.00000
     17     -19.8459      2.00000
     18     -19.7952      2.00000
     19     -19.6586      2.00000
     20     -19.6543      2.00000
     21     -19.5993      2.00000
     22     -19.5809      2.00000
     23     -19.5564      2.00000
     24     -19.5427      2.00000
     25     -19.5184      2.00000
     26     -19.4685      2.00000
     27     -19.4671      2.00000
     28     -19.4648      2.00000
     29     -14.4735      2.00000
     30     -14.4687      2.00000
     31     -14.4635      2.00000
     32     -14.4612      2.00000
     33      -9.9377      2.00000
     34      -9.8835      2.00000
     35      -9.8643      2.00000
     36      -9.8061      2.00000
     37      -9.7415      2.00000
     38      -9.6712      2.00000
     39      -9.5968      2.00000
     40      -9.5915      2.00000
     41      -9.2701      2.00000
     42      -9.1523      2.00000
     43      -9.1301      2.00000
     44      -9.0391      2.00000
     45      -8.6010      2.00000
     46      -8.5974      2.00000
     47      -8.5929      2.00000
     48      -8.5722      2.00000
     49      -8.5232      2.00000
     50      -8.5221      2.00000
     51      -8.2616      2.00000
     52      -8.2449      2.00000
     53      -8.2315      2.00000
     54      -8.2244      2.00000
     55      -7.8154      2.00000
     56      -7.6448      2.00000
     57      -7.6282      2.00000
     58      -7.6092      2.00000
     59      -7.5386      2.00000
     60      -7.4425      2.00000
     61      -7.4294      2.00000
     62      -7.4198      2.00000
     63      -7.3523      2.00000
     64      -7.3365      2.00000
     65      -7.1524      2.00000
     66      -7.1364      2.00000
     67      -7.1290      2.00000
     68      -7.0483      2.00000
     69      -6.8066      2.00000
     70      -6.7703      2.00000
     71      -6.7399      2.00000
     72      -6.7289      2.00000
     73      -6.6536      2.00000
     74      -6.5497      2.00000
     75      -6.4866      2.00000
     76      -6.3982      2.00000
     77      -6.2658      2.00000
     78      -6.2071      2.00000
     79      -6.1107      2.00000
     80      -6.0831      2.00000
     81      -6.0538      2.00000
     82      -5.9081      2.00000
     83      -5.7579      2.00000
     84      -5.7168      2.00000
     85      -5.6825      2.00000
     86      -5.5987      2.00000
     87      -5.5758      2.00000
     88      -5.5557      2.00000
     89      -5.4952      2.00000
     90      -5.4488      2.00000
     91      -5.4178      2.00000
     92      -5.4024      2.00000
     93      -5.3030      2.00000
     94      -5.2363      2.00000
     95      -5.1444      2.00000
     96      -5.0676      2.00000
     97      -4.9870      2.00000
     98      -4.9598      2.00000
     99      -4.8255      2.00000
    100      -4.7700      2.00000
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    108      -4.4193      2.00000
    109      -4.2607      2.00000
    110      -4.2433      2.00000
    111      -4.2039      2.00000
    112      -4.1361      2.00000
    113      -4.0999      2.00000
    114      -3.8962      2.00000
    115      -3.7724      2.00000
    116      -3.7674      2.00000
    117      -3.7466      2.00000
    118      -3.3499      2.00000
    119      -2.9820      2.00000
    120      -2.8443      2.00000
    121      -2.8106      2.00000
    122      -2.7219      2.00000
    123      -2.6722      2.00000
    124      -2.6623      2.00000
    125      -2.5900      2.00000
    126      -2.5054      2.00000
    127      -2.4768      2.00000
    128      -2.4443      2.00000
    129      -2.3615      2.00000
    130      -2.3133      2.00000
    131      -2.2925      2.00000
    132      -2.2894      2.00000
    133      -2.2024      2.00000
    134      -2.1682      2.00000
    135      -2.1077      2.00000
    136      -2.0875      2.00000
    137      -2.0761      2.00000
    138      -2.0559      2.00000
    139      -1.8707      2.00000
    140      -1.8647      2.00000
    141      -1.8268      2.00000
    142      -1.6534      2.00000
    143      -1.6414      2.00000
    144      -1.6304      2.00000
    145      -1.3524      2.00000
    146      -1.3063      2.00000
    147      -1.3059      2.00000
    148      -1.2424      2.00000
    149      -1.2412      2.00000
    150      -1.2134      2.00000
    151      -1.1641      2.00000
    152      -1.0568      2.00000
    153      -1.0266      2.00001
    154      -0.8159      2.06819
    155      -0.7469      1.87117
    156      -0.6970      1.23023
    157       3.5925      0.00000
    158       3.6314      0.00000
    159       3.6915      0.00000
    160       3.7630      0.00000
    161       3.7826      0.00000
    162       3.8888      0.00000
    163       4.0244      0.00000
    164       4.0732      0.00000
    165       4.1127      0.00000
    166       4.1258      0.00000
    167       4.2118      0.00000
    168       4.3918      0.00000
    169       4.6195      0.00000
    170       5.1046      0.00000
    171       5.7027      0.00000
    172       5.8617      0.00000
    173       6.0741      0.00000
    174       6.1394      0.00000
    175       6.3199      0.00000
    176       6.3993      0.00000
    177       6.5798      0.00000
    178       6.5970      0.00000
    179       6.7150      0.00000
    180       6.7674      0.00000
    181       6.8686      0.00000
    182       7.1122      0.00000
    183       7.1321      0.00000
    184       7.4116      0.00000
    185       7.4694      0.00000
    186       7.6088      0.00000
    187       7.7305      0.00000
    188       7.7434      0.00000
    189       7.8679      0.00000
    190       7.9207      0.00000
    191       8.0116      0.00000
    192       8.2316      0.00000
    193       8.2334      0.00000
    194       8.2649      0.00000
    195       8.3184      0.00000
    196       8.4382      0.00000
    197       8.5596      0.00000
    198       8.7086      0.00000
    199       8.7363      0.00000
    200       8.7644      0.00000
    201       8.9244      0.00000
    202       9.0866      0.00000
    203       9.2604      0.00000
    204       9.2760      0.00000
    205       9.2819      0.00000
    206       9.3801      0.00000
    207       9.4435      0.00000
    208       9.5967      0.00000
    209       9.7444      0.00000
    210       9.7473      0.00000
    211       9.7595      0.00000
    212       9.9043      0.00000
    213       9.9971      0.00000
    214      10.1753      0.00000
    215      10.1814      0.00000
    216      10.1925      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0434      2.00000
      2     -22.0049      2.00000
      3     -21.9830      2.00000
      4     -21.9605      2.00000
      5     -21.8562      2.00000
      6     -21.8536      2.00000
      7     -21.8361      2.00000
      8     -21.8297      2.00000
      9     -21.8071      2.00000
     10     -21.7995      2.00000
     11     -21.7815      2.00000
     12     -21.7717      2.00000
     13     -20.0404      2.00000
     14     -20.0355      2.00000
     15     -20.0338      2.00000
     16     -20.0322      2.00000
     17     -19.8039      2.00000
     18     -19.7603      2.00000
     19     -19.7131      2.00000
     20     -19.6910      2.00000
     21     -19.5783      2.00000
     22     -19.5606      2.00000
     23     -19.5503      2.00000
     24     -19.5421      2.00000
     25     -19.5153      2.00000
     26     -19.4887      2.00000
     27     -19.4731      2.00000
     28     -19.4719      2.00000
     29     -14.4721      2.00000
     30     -14.4667      2.00000
     31     -14.4646      2.00000
     32     -14.4629      2.00000
     33      -9.9216      2.00000
     34      -9.8917      2.00000
     35      -9.8390      2.00000
     36      -9.8105      2.00000
     37      -9.7191      2.00000
     38      -9.6568      2.00000
     39      -9.6425      2.00000
     40      -9.6179      2.00000
     41      -9.2392      2.00000
     42      -9.1815      2.00000
     43      -9.0573      2.00000
     44      -9.0247      2.00000
     45      -8.6136      2.00000
     46      -8.6045      2.00000
     47      -8.5900      2.00000
     48      -8.5794      2.00000
     49      -8.4777      2.00000
     50      -8.4172      2.00000
     51      -8.2999      2.00000
     52      -8.2587      2.00000
     53      -8.2431      2.00000
     54      -8.1904      2.00000
     55      -8.1112      2.00000
     56      -7.9647      2.00000
     57      -7.5912      2.00000
     58      -7.5273      2.00000
     59      -7.4520      2.00000
     60      -7.4186      2.00000
     61      -7.4182      2.00000
     62      -7.3913      2.00000
     63      -7.3869      2.00000
     64      -7.3550      2.00000
     65      -7.1424      2.00000
     66      -7.1294      2.00000
     67      -7.0797      2.00000
     68      -7.0571      2.00000
     69      -6.7846      2.00000
     70      -6.7312      2.00000
     71      -6.6843      2.00000
     72      -6.6369      2.00000
     73      -6.5891      2.00000
     74      -6.5632      2.00000
     75      -6.4226      2.00000
     76      -6.3956      2.00000
     77      -6.3060      2.00000
     78      -6.2467      2.00000
     79      -6.2127      2.00000
     80      -6.1388      2.00000
     81      -5.9829      2.00000
     82      -5.8491      2.00000
     83      -5.8427      2.00000
     84      -5.7274      2.00000
     85      -5.6912      2.00000
     86      -5.6173      2.00000
     87      -5.5837      2.00000
     88      -5.5575      2.00000
     89      -5.5081      2.00000
     90      -5.4915      2.00000
     91      -5.4298      2.00000
     92      -5.4174      2.00000
     93      -5.1960      2.00000
     94      -5.1636      2.00000
     95      -5.1497      2.00000
     96      -5.0759      2.00000
     97      -4.8651      2.00000
     98      -4.8113      2.00000
     99      -4.7865      2.00000
    100      -4.6901      2.00000
    101      -4.6796      2.00000
    102      -4.6266      2.00000
    103      -4.6244      2.00000
    104      -4.5687      2.00000
    105      -4.5652      2.00000
    106      -4.5117      2.00000
    107      -4.4951      2.00000
    108      -4.4377      2.00000
    109      -4.2508      2.00000
    110      -4.2290      2.00000
    111      -4.1597      2.00000
    112      -4.1441      2.00000
    113      -4.1042      2.00000
    114      -4.0451      2.00000
    115      -4.0240      2.00000
    116      -3.9785      2.00000
    117      -3.6305      2.00000
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    120      -3.1070      2.00000
    121      -2.6447      2.00000
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    125      -2.4782      2.00000
    126      -2.4320      2.00000
    127      -2.3999      2.00000
    128      -2.3958      2.00000
    129      -2.3099      2.00000
    130      -2.2703      2.00000
    131      -2.2413      2.00000
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    135      -2.1446      2.00000
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    139      -1.9758      2.00000
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    143      -1.6655      2.00000
    144      -1.6593      2.00000
    145      -1.3641      2.00000
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    147      -1.2850      2.00000
    148      -1.2707      2.00000
    149      -1.1884      2.00000
    150      -1.1792      2.00000
    151      -1.0911      2.00000
    152      -1.0400      2.00001
    153      -0.9919      2.00011
    154      -0.9055      2.00732
    155      -0.8504      2.03967
    156      -0.8215      2.06479
    157       3.6025      0.00000
    158       3.6734      0.00000
    159       3.7484      0.00000
    160       3.8152      0.00000
    161       3.8482      0.00000
    162       3.8713      0.00000
    163       3.9509      0.00000
    164       3.9861      0.00000
    165       4.0916      0.00000
    166       4.1528      0.00000
    167       4.2195      0.00000
    168       4.3335      0.00000
    169       4.8235      0.00000
    170       5.2872      0.00000
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    172       5.6502      0.00000
    173       6.0299      0.00000
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    176       6.3030      0.00000
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    178       6.6043      0.00000
    179       6.7464      0.00000
    180       6.8544      0.00000
    181       6.9327      0.00000
    182       7.0515      0.00000
    183       7.1398      0.00000
    184       7.2966      0.00000
    185       7.4429      0.00000
    186       7.5842      0.00000
    187       7.6265      0.00000
    188       7.8730      0.00000
    189       7.9651      0.00000
    190       7.9959      0.00000
    191       8.1635      0.00000
    192       8.1977      0.00000
    193       8.3446      0.00000
    194       8.4218      0.00000
    195       8.4655      0.00000
    196       8.5293      0.00000
    197       8.6297      0.00000
    198       8.7026      0.00000
    199       8.7915      0.00000
    200       8.9025      0.00000
    201       9.0026      0.00000
    202       9.1238      0.00000
    203       9.1622      0.00000
    204       9.2236      0.00000
    205       9.2467      0.00000
    206       9.2987      0.00000
    207       9.3242      0.00000
    208       9.5390      0.00000
    209       9.6544      0.00000
    210       9.7180      0.00000
    211       9.9637      0.00000
    212      10.0219      0.00000
    213      10.0683      0.00000
    214      10.0993      0.00000
    215      10.1434      0.00000
    216      10.1598      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0390      2.00000
      2     -22.0120      2.00000
      3     -21.9328      2.00000
      4     -21.9313      2.00000
      5     -21.9004      2.00000
      6     -21.8936      2.00000
      7     -21.8298      2.00000
      8     -21.8241      2.00000
      9     -21.8069      2.00000
     10     -21.7991      2.00000
     11     -21.7887      2.00000
     12     -21.7739      2.00000
     13     -20.0382      2.00000
     14     -20.0345      2.00000
     15     -20.0323      2.00000
     16     -20.0318      2.00000
     17     -19.8132      2.00000
     18     -19.7783      2.00000
     19     -19.6554      2.00000
     20     -19.6465      2.00000
     21     -19.6375      2.00000
     22     -19.6327      2.00000
     23     -19.5346      2.00000
     24     -19.5312      2.00000
     25     -19.4988      2.00000
     26     -19.4779      2.00000
     27     -19.4729      2.00000
     28     -19.4711      2.00000
     29     -14.4721      2.00000
     30     -14.4667      2.00000
     31     -14.4645      2.00000
     32     -14.4628      2.00000
     33      -9.8459      2.00000
     34      -9.7950      2.00000
     35      -9.7740      2.00000
     36      -9.7060      2.00000
     37      -9.6741      2.00000
     38      -9.6387      2.00000
     39      -9.5740      2.00000
     40      -9.5264      2.00000
     41      -9.4224      2.00000
     42      -9.2923      2.00000
     43      -9.2447      2.00000
     44      -9.2043      2.00000
     45      -8.7085      2.00000
     46      -8.6981      2.00000
     47      -8.5801      2.00000
     48      -8.5757      2.00000
     49      -8.4453      2.00000
     50      -8.4291      2.00000
     51      -8.2637      2.00000
     52      -8.2582      2.00000
     53      -8.2118      2.00000
     54      -8.1835      2.00000
     55      -8.0539      2.00000
     56      -7.9380      2.00000
     57      -7.5540      2.00000
     58      -7.5182      2.00000
     59      -7.4889      2.00000
     60      -7.4620      2.00000
     61      -7.4229      2.00000
     62      -7.3793      2.00000
     63      -7.3590      2.00000
     64      -7.3425      2.00000
     65      -7.1017      2.00000
     66      -7.0993      2.00000
     67      -7.0723      2.00000
     68      -7.0374      2.00000
     69      -6.7318      2.00000
     70      -6.6751      2.00000
     71      -6.6708      2.00000
     72      -6.6228      2.00000
     73      -6.5955      2.00000
     74      -6.5844      2.00000
     75      -6.4899      2.00000
     76      -6.4873      2.00000
     77      -6.3051      2.00000
     78      -6.3010      2.00000
     79      -6.2250      2.00000
     80      -6.2184      2.00000
     81      -6.0021      2.00000
     82      -5.9209      2.00000
     83      -5.7785      2.00000
     84      -5.7522      2.00000
     85      -5.6547      2.00000
     86      -5.5926      2.00000
     87      -5.5798      2.00000
     88      -5.5470      2.00000
     89      -5.5111      2.00000
     90      -5.4619      2.00000
     91      -5.4120      2.00000
     92      -5.3730      2.00000
     93      -5.2148      2.00000
     94      -5.1990      2.00000
     95      -5.1016      2.00000
     96      -5.0983      2.00000
     97      -4.8523      2.00000
     98      -4.8312      2.00000
     99      -4.7713      2.00000
    100      -4.7236      2.00000
    101      -4.6763      2.00000
    102      -4.6629      2.00000
    103      -4.6125      2.00000
    104      -4.5615      2.00000
    105      -4.5481      2.00000
    106      -4.5125      2.00000
    107      -4.4854      2.00000
    108      -4.4494      2.00000
    109      -4.2619      2.00000
    110      -4.2408      2.00000
    111      -4.2065      2.00000
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    114      -4.0607      2.00000
    115      -4.0585      2.00000
    116      -4.0023      2.00000
    117      -3.4911      2.00000
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    120      -2.9920      2.00000
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    122      -2.6129      2.00000
    123      -2.5436      2.00000
    124      -2.5339      2.00000
    125      -2.4467      2.00000
    126      -2.4231      2.00000
    127      -2.4093      2.00000
    128      -2.3028      2.00000
    129      -2.3021      2.00000
    130      -2.2637      2.00000
    131      -2.2497      2.00000
    132      -2.1936      2.00000
    133      -2.1837      2.00000
    134      -2.1645      2.00000
    135      -2.1170      2.00000
    136      -2.1050      2.00000
    137      -2.0174      2.00000
    138      -2.0169      2.00000
    139      -1.9465      2.00000
    140      -1.9215      2.00000
    141      -1.8355      2.00000
    142      -1.8176      2.00000
    143      -1.7748      2.00000
    144      -1.7219      2.00000
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    150      -1.1443      2.00000
    151      -1.0642      2.00000
    152      -1.0281      2.00001
    153      -1.0065      2.00005
    154      -0.8852      2.01503
    155      -0.8635      2.02869
    156      -0.8227      2.06398
    157       3.5484      0.00000
    158       3.5729      0.00000
    159       3.7214      0.00000
    160       3.7606      0.00000
    161       3.8020      0.00000
    162       3.8603      0.00000
    163       3.9229      0.00000
    164       3.9590      0.00000
    165       4.1972      0.00000
    166       4.2070      0.00000
    167       4.2895      0.00000
    168       4.3675      0.00000
    169       4.9108      0.00000
    170       5.3499      0.00000
    171       5.5841      0.00000
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    174       6.1445      0.00000
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    176       6.3172      0.00000
    177       6.3371      0.00000
    178       6.4101      0.00000
    179       6.5737      0.00000
    180       6.7106      0.00000
    181       6.9489      0.00000
    182       6.9759      0.00000
    183       7.1229      0.00000
    184       7.1967      0.00000
    185       7.6627      0.00000
    186       7.6810      0.00000
    187       7.8120      0.00000
    188       7.9213      0.00000
    189       7.9335      0.00000
    190       8.0568      0.00000
    191       8.0925      0.00000
    192       8.1280      0.00000
    193       8.2223      0.00000
    194       8.2390      0.00000
    195       8.3950      0.00000
    196       8.5070      0.00000
    197       8.5409      0.00000
    198       8.6680      0.00000
    199       8.8139      0.00000
    200       8.8987      0.00000
    201       8.9016      0.00000
    202       9.0839      0.00000
    203       9.1821      0.00000
    204       9.2043      0.00000
    205       9.2548      0.00000
    206       9.4720      0.00000
    207       9.5563      0.00000
    208       9.6840      0.00000
    209       9.7511      0.00000
    210       9.8048      0.00000
    211       9.8850      0.00000
    212       9.9222      0.00000
    213       9.9907      0.00000
    214      10.0894      0.00000
    215      10.1244      0.00000
    216      10.2177      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9940      2.00000
      3     -21.9661      2.00000
      4     -21.9527      2.00000
      5     -21.8780      2.00000
      6     -21.8761      2.00000
      7     -21.8426      2.00000
      8     -21.8355      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0374      2.00000
     14     -20.0342      2.00000
     15     -20.0327      2.00000
     16     -20.0318      2.00000
     17     -19.7783      2.00000
     18     -19.7495      2.00000
     19     -19.7000      2.00000
     20     -19.6829      2.00000
     21     -19.6025      2.00000
     22     -19.6014      2.00000
     23     -19.5473      2.00000
     24     -19.5452      2.00000
     25     -19.5062      2.00000
     26     -19.5006      2.00000
     27     -19.4686      2.00000
     28     -19.4641      2.00000
     29     -14.4715      2.00000
     30     -14.4657      2.00000
     31     -14.4647      2.00000
     32     -14.4636      2.00000
     33      -9.8362      2.00000
     34      -9.8058      2.00000
     35      -9.7557      2.00000
     36      -9.7154      2.00000
     37      -9.6378      2.00000
     38      -9.6273      2.00000
     39      -9.5855      2.00000
     40      -9.5590      2.00000
     41      -9.3849      2.00000
     42      -9.2987      2.00000
     43      -9.2660      2.00000
     44      -9.2207      2.00000
     45      -8.7180      2.00000
     46      -8.7088      2.00000
     47      -8.5851      2.00000
     48      -8.5786      2.00000
     49      -8.4113      2.00000
     50      -8.3598      2.00000
     51      -8.3025      2.00000
     52      -8.2767      2.00000
     53      -8.2106      2.00000
     54      -8.1348      2.00000
     55      -8.1134      2.00000
     56      -7.9867      2.00000
     57      -7.5386      2.00000
     58      -7.5194      2.00000
     59      -7.4926      2.00000
     60      -7.4696      2.00000
     61      -7.3987      2.00000
     62      -7.3758      2.00000
     63      -7.3633      2.00000
     64      -7.3448      2.00000
     65      -7.0977      2.00000
     66      -7.0901      2.00000
     67      -7.0758      2.00000
     68      -7.0470      2.00000
     69      -6.7527      2.00000
     70      -6.6890      2.00000
     71      -6.6779      2.00000
     72      -6.6452      2.00000
     73      -6.5747      2.00000
     74      -6.5553      2.00000
     75      -6.4766      2.00000
     76      -6.4303      2.00000
     77      -6.3225      2.00000
     78      -6.3095      2.00000
     79      -6.2451      2.00000
     80      -6.2019      2.00000
     81      -5.9887      2.00000
     82      -5.9267      2.00000
     83      -5.8114      2.00000
     84      -5.7799      2.00000
     85      -5.6417      2.00000
     86      -5.6090      2.00000
     87      -5.5738      2.00000
     88      -5.5396      2.00000
     89      -5.5037      2.00000
     90      -5.4854      2.00000
     91      -5.4179      2.00000
     92      -5.3655      2.00000
     93      -5.2253      2.00000
     94      -5.1679      2.00000
     95      -5.1206      2.00000
     96      -5.1055      2.00000
     97      -4.8883      2.00000
     98      -4.8300      2.00000
     99      -4.7764      2.00000
    100      -4.7385      2.00000
    101      -4.6968      2.00000
    102      -4.6696      2.00000
    103      -4.6254      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4629      2.00000
    108      -4.4264      2.00000
    109      -4.2661      2.00000
    110      -4.2484      2.00000
    111      -4.2410      2.00000
    112      -4.2167      2.00000
    113      -4.1154      2.00000
    114      -4.0416      2.00000
    115      -4.0115      2.00000
    116      -3.8819      2.00000
    117      -3.3346      2.00000
    118      -3.1311      2.00000
    119      -2.9354      2.00000
    120      -2.8810      2.00000
    121      -2.8044      2.00000
    122      -2.7641      2.00000
    123      -2.6224      2.00000
    124      -2.5359      2.00000
    125      -2.4784      2.00000
    126      -2.4233      2.00000
    127      -2.3661      2.00000
    128      -2.3338      2.00000
    129      -2.2977      2.00000
    130      -2.2731      2.00000
    131      -2.2435      2.00000
    132      -2.2122      2.00000
    133      -2.1746      2.00000
    134      -2.1130      2.00000
    135      -2.0784      2.00000
    136      -2.0486      2.00000
    137      -2.0133      2.00000
    138      -1.9909      2.00000
    139      -1.9612      2.00000
    140      -1.9286      2.00000
    141      -1.8612      2.00000
    142      -1.8005      2.00000
    143      -1.7549      2.00000
    144      -1.7388      2.00000
    145      -1.4825      2.00000
    146      -1.4480      2.00000
    147      -1.3477      2.00000
    148      -1.2876      2.00000
    149      -1.2331      2.00000
    150      -1.1690      2.00000
    151      -1.1340      2.00000
    152      -1.1051      2.00000
    153      -0.9543      2.00086
    154      -0.8918      2.01205
    155      -0.8302      2.05804
    156      -0.7746      2.02712
    157       3.5956      0.00000
    158       3.6407      0.00000
    159       3.7016      0.00000
    160       3.7620      0.00000
    161       3.8258      0.00000
    162       3.8754      0.00000
    163       3.9049      0.00000
    164       3.9478      0.00000
    165       4.1308      0.00000
    166       4.2147      0.00000
    167       4.2622      0.00000
    168       4.3311      0.00000
    169       5.0681      0.00000
    170       5.4356      0.00000
    171       5.5041      0.00000
    172       5.7132      0.00000
    173       5.8475      0.00000
    174       5.9912      0.00000
    175       6.0473      0.00000
    176       6.1661      0.00000
    177       6.3458      0.00000
    178       6.3966      0.00000
    179       6.4611      0.00000
    180       6.6048      0.00000
    181       7.0562      0.00000
    182       7.1058      0.00000
    183       7.2682      0.00000
    184       7.3399      0.00000
    185       7.6648      0.00000
    186       7.7633      0.00000
    187       7.8541      0.00000
    188       7.9513      0.00000
    189       8.0366      0.00000
    190       8.0695      0.00000
    191       8.1409      0.00000
    192       8.2226      0.00000
    193       8.3419      0.00000
    194       8.3698      0.00000
    195       8.4288      0.00000
    196       8.4793      0.00000
    197       8.6146      0.00000
    198       8.6668      0.00000
    199       8.8268      0.00000
    200       8.9432      0.00000
    201       9.0516      0.00000
    202       9.1144      0.00000
    203       9.1677      0.00000
    204       9.2760      0.00000
    205       9.3044      0.00000
    206       9.4126      0.00000
    207       9.5111      0.00000
    208       9.5725      0.00000
    209       9.6617      0.00000
    210       9.7464      0.00000
    211       9.8150      0.00000
    212       9.8997      0.00000
    213       9.9883      0.00000
    214      10.0334      0.00000
    215      10.1080      0.00000
    216      10.1518      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0434      2.00000
      2     -22.0049      2.00000
      3     -21.9830      2.00000
      4     -21.9605      2.00000
      5     -21.8561      2.00000
      6     -21.8537      2.00000
      7     -21.8362      2.00000
      8     -21.8296      2.00000
      9     -21.8071      2.00000
     10     -21.7996      2.00000
     11     -21.7815      2.00000
     12     -21.7717      2.00000
     13     -20.0402      2.00000
     14     -20.0358      2.00000
     15     -20.0338      2.00000
     16     -20.0321      2.00000
     17     -19.8039      2.00000
     18     -19.7603      2.00000
     19     -19.7131      2.00000
     20     -19.6910      2.00000
     21     -19.5783      2.00000
     22     -19.5606      2.00000
     23     -19.5503      2.00000
     24     -19.5421      2.00000
     25     -19.5153      2.00000
     26     -19.4887      2.00000
     27     -19.4731      2.00000
     28     -19.4719      2.00000
     29     -14.4721      2.00000
     30     -14.4668      2.00000
     31     -14.4646      2.00000
     32     -14.4628      2.00000
     33      -9.9216      2.00000
     34      -9.8916      2.00000
     35      -9.8390      2.00000
     36      -9.8104      2.00000
     37      -9.7191      2.00000
     38      -9.6567      2.00000
     39      -9.6425      2.00000
     40      -9.6179      2.00000
     41      -9.2392      2.00000
     42      -9.1814      2.00000
     43      -9.0573      2.00000
     44      -9.0246      2.00000
     45      -8.6138      2.00000
     46      -8.6042      2.00000
     47      -8.5897      2.00000
     48      -8.5796      2.00000
     49      -8.4779      2.00000
     50      -8.4172      2.00000
     51      -8.2999      2.00000
     52      -8.2587      2.00000
     53      -8.2429      2.00000
     54      -8.1905      2.00000
     55      -8.1111      2.00000
     56      -7.9648      2.00000
     57      -7.5913      2.00000
     58      -7.5273      2.00000
     59      -7.4520      2.00000
     60      -7.4184      2.00000
     61      -7.4181      2.00000
     62      -7.3913      2.00000
     63      -7.3871      2.00000
     64      -7.3550      2.00000
     65      -7.1426      2.00000
     66      -7.1293      2.00000
     67      -7.0796      2.00000
     68      -7.0571      2.00000
     69      -6.7848      2.00000
     70      -6.7306      2.00000
     71      -6.6852      2.00000
     72      -6.6365      2.00000
     73      -6.5892      2.00000
     74      -6.5631      2.00000
     75      -6.4224      2.00000
     76      -6.3956      2.00000
     77      -6.3059      2.00000
     78      -6.2468      2.00000
     79      -6.2127      2.00000
     80      -6.1388      2.00000
     81      -5.9830      2.00000
     82      -5.8489      2.00000
     83      -5.8426      2.00000
     84      -5.7279      2.00000
     85      -5.6919      2.00000
     86      -5.6167      2.00000
     87      -5.5832      2.00000
     88      -5.5573      2.00000
     89      -5.5082      2.00000
     90      -5.4914      2.00000
     91      -5.4294      2.00000
     92      -5.4181      2.00000
     93      -5.1966      2.00000
     94      -5.1626      2.00000
     95      -5.1495      2.00000
     96      -5.0767      2.00000
     97      -4.8651      2.00000
     98      -4.8114      2.00000
     99      -4.7861      2.00000
    100      -4.6902      2.00000
    101      -4.6795      2.00000
    102      -4.6266      2.00000
    103      -4.6246      2.00000
    104      -4.5687      2.00000
    105      -4.5652      2.00000
    106      -4.5117      2.00000
    107      -4.4951      2.00000
    108      -4.4377      2.00000
    109      -4.2508      2.00000
    110      -4.2291      2.00000
    111      -4.1598      2.00000
    112      -4.1440      2.00000
    113      -4.1042      2.00000
    114      -4.0451      2.00000
    115      -4.0240      2.00000
    116      -3.9786      2.00000
    117      -3.6305      2.00000
    118      -3.2886      2.00000
    119      -3.2717      2.00000
    120      -3.1070      2.00000
    121      -2.6447      2.00000
    122      -2.6422      2.00000
    123      -2.5923      2.00000
    124      -2.5397      2.00000
    125      -2.4782      2.00000
    126      -2.4319      2.00000
    127      -2.3999      2.00000
    128      -2.3959      2.00000
    129      -2.3098      2.00000
    130      -2.2704      2.00000
    131      -2.2412      2.00000
    132      -2.2005      2.00000
    133      -2.1936      2.00000
    134      -2.1642      2.00000
    135      -2.1444      2.00000
    136      -2.1198      2.00000
    137      -2.0770      2.00000
    138      -2.0135      2.00000
    139      -1.9757      2.00000
    140      -1.8602      2.00000
    141      -1.8553      2.00000
    142      -1.7263      2.00000
    143      -1.6656      2.00000
    144      -1.6593      2.00000
    145      -1.3640      2.00000
    146      -1.2938      2.00000
    147      -1.2851      2.00000
    148      -1.2706      2.00000
    149      -1.1884      2.00000
    150      -1.1794      2.00000
    151      -1.0913      2.00000
    152      -1.0399      2.00001
    153      -0.9916      2.00012
    154      -0.9055      2.00732
    155      -0.8505      2.03952
    156      -0.8215      2.06482
    157       3.6025      0.00000
    158       3.6734      0.00000
    159       3.7484      0.00000
    160       3.8152      0.00000
    161       3.8481      0.00000
    162       3.8714      0.00000
    163       3.9509      0.00000
    164       3.9861      0.00000
    165       4.0917      0.00000
    166       4.1528      0.00000
    167       4.2195      0.00000
    168       4.3335      0.00000
    169       4.8236      0.00000
    170       5.2873      0.00000
    171       5.2951      0.00000
    172       5.6498      0.00000
    173       6.0301      0.00000
    174       6.0928      0.00000
    175       6.2623      0.00000
    176       6.3020      0.00000
    177       6.5865      0.00000
    178       6.6041      0.00000
    179       6.7473      0.00000
    180       6.8551      0.00000
    181       6.9324      0.00000
    182       7.0518      0.00000
    183       7.1394      0.00000
    184       7.2958      0.00000
    185       7.4431      0.00000
    186       7.5848      0.00000
    187       7.6261      0.00000
    188       7.8733      0.00000
    189       7.9649      0.00000
    190       7.9956      0.00000
    191       8.1637      0.00000
    192       8.1983      0.00000
    193       8.3439      0.00000
    194       8.4215      0.00000
    195       8.4663      0.00000
    196       8.5284      0.00000
    197       8.6305      0.00000
    198       8.7020      0.00000
    199       8.7915      0.00000
    200       8.9027      0.00000
    201       9.0021      0.00000
    202       9.1252      0.00000
    203       9.1624      0.00000
    204       9.2240      0.00000
    205       9.2466      0.00000
    206       9.2980      0.00000
    207       9.3238      0.00000
    208       9.5389      0.00000
    209       9.6530      0.00000
    210       9.7177      0.00000
    211       9.9647      0.00000
    212      10.0221      0.00000
    213      10.0688      0.00000
    214      10.0992      0.00000
    215      10.1434      0.00000
    216      10.1607      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9939      2.00000
      3     -21.9662      2.00000
      4     -21.9527      2.00000
      5     -21.8782      2.00000
      6     -21.8759      2.00000
      7     -21.8427      2.00000
      8     -21.8353      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7758      2.00000
     13     -20.0374      2.00000
     14     -20.0345      2.00000
     15     -20.0325      2.00000
     16     -20.0318      2.00000
     17     -19.7783      2.00000
     18     -19.7495      2.00000
     19     -19.7001      2.00000
     20     -19.6828      2.00000
     21     -19.6025      2.00000
     22     -19.6015      2.00000
     23     -19.5473      2.00000
     24     -19.5452      2.00000
     25     -19.5060      2.00000
     26     -19.5008      2.00000
     27     -19.4688      2.00000
     28     -19.4639      2.00000
     29     -14.4715      2.00000
     30     -14.4657      2.00000
     31     -14.4648      2.00000
     32     -14.4636      2.00000
     33      -9.8362      2.00000
     34      -9.8057      2.00000
     35      -9.7557      2.00000
     36      -9.7153      2.00000
     37      -9.6381      2.00000
     38      -9.6271      2.00000
     39      -9.5856      2.00000
     40      -9.5590      2.00000
     41      -9.3850      2.00000
     42      -9.2986      2.00000
     43      -9.2661      2.00000
     44      -9.2206      2.00000
     45      -8.7202      2.00000
     46      -8.7065      2.00000
     47      -8.5871      2.00000
     48      -8.5765      2.00000
     49      -8.4116      2.00000
     50      -8.3603      2.00000
     51      -8.3024      2.00000
     52      -8.2767      2.00000
     53      -8.2108      2.00000
     54      -8.1347      2.00000
     55      -8.1128      2.00000
     56      -7.9869      2.00000
     57      -7.5385      2.00000
     58      -7.5194      2.00000
     59      -7.4928      2.00000
     60      -7.4696      2.00000
     61      -7.3988      2.00000
     62      -7.3758      2.00000
     63      -7.3632      2.00000
     64      -7.3449      2.00000
     65      -7.0976      2.00000
     66      -7.0907      2.00000
     67      -7.0751      2.00000
     68      -7.0472      2.00000
     69      -6.7527      2.00000
     70      -6.6892      2.00000
     71      -6.6783      2.00000
     72      -6.6447      2.00000
     73      -6.5746      2.00000
     74      -6.5550      2.00000
     75      -6.4770      2.00000
     76      -6.4301      2.00000
     77      -6.3226      2.00000
     78      -6.3092      2.00000
     79      -6.2456      2.00000
     80      -6.2018      2.00000
     81      -5.9884      2.00000
     82      -5.9269      2.00000
     83      -5.8119      2.00000
     84      -5.7793      2.00000
     85      -5.6424      2.00000
     86      -5.6086      2.00000
     87      -5.5740      2.00000
     88      -5.5398      2.00000
     89      -5.5041      2.00000
     90      -5.4848      2.00000
     91      -5.4176      2.00000
     92      -5.3657      2.00000
     93      -5.2259      2.00000
     94      -5.1646      2.00000
     95      -5.1205      2.00000
     96      -5.1075      2.00000
     97      -4.8890      2.00000
     98      -4.8300      2.00000
     99      -4.7763      2.00000
    100      -4.7388      2.00000
    101      -4.6968      2.00000
    102      -4.6694      2.00000
    103      -4.6253      2.00000
    104      -4.6131      2.00000
    105      -4.5836      2.00000
    106      -4.5140      2.00000
    107      -4.4629      2.00000
    108      -4.4263      2.00000
    109      -4.2661      2.00000
    110      -4.2484      2.00000
    111      -4.2411      2.00000
    112      -4.2167      2.00000
    113      -4.1159      2.00000
    114      -4.0411      2.00000
    115      -4.0113      2.00000
    116      -3.8819      2.00000
    117      -3.3347      2.00000
    118      -3.1311      2.00000
    119      -2.9355      2.00000
    120      -2.8810      2.00000
    121      -2.8044      2.00000
    122      -2.7640      2.00000
    123      -2.6225      2.00000
    124      -2.5359      2.00000
    125      -2.4783      2.00000
    126      -2.4233      2.00000
    127      -2.3660      2.00000
    128      -2.3338      2.00000
    129      -2.2976      2.00000
    130      -2.2731      2.00000
    131      -2.2434      2.00000
    132      -2.2124      2.00000
    133      -2.1746      2.00000
    134      -2.1129      2.00000
    135      -2.0783      2.00000
    136      -2.0486      2.00000
    137      -2.0133      2.00000
    138      -1.9912      2.00000
    139      -1.9610      2.00000
    140      -1.9285      2.00000
    141      -1.8614      2.00000
    142      -1.8005      2.00000
    143      -1.7550      2.00000
    144      -1.7388      2.00000
    145      -1.4824      2.00000
    146      -1.4482      2.00000
    147      -1.3475      2.00000
    148      -1.2882      2.00000
    149      -1.2336      2.00000
    150      -1.1681      2.00000
    151      -1.1340      2.00000
    152      -1.1044      2.00000
    153      -0.9557      2.00080
    154      -0.8911      2.01234
    155      -0.8304      2.05784
    156      -0.7744      2.02666
    157       3.5955      0.00000
    158       3.6407      0.00000
    159       3.7018      0.00000
    160       3.7619      0.00000
    161       3.8257      0.00000
    162       3.8755      0.00000
    163       3.9049      0.00000
    164       3.9478      0.00000
    165       4.1308      0.00000
    166       4.2149      0.00000
    167       4.2621      0.00000
    168       4.3311      0.00000
    169       5.0681      0.00000
    170       5.4359      0.00000
    171       5.5039      0.00000
    172       5.7127      0.00000
    173       5.8482      0.00000
    174       5.9911      0.00000
    175       6.0470      0.00000
    176       6.1664      0.00000
    177       6.3455      0.00000
    178       6.3967      0.00000
    179       6.4612      0.00000
    180       6.6049      0.00000
    181       7.0565      0.00000
    182       7.1059      0.00000
    183       7.2679      0.00000
    184       7.3399      0.00000
    185       7.6652      0.00000
    186       7.7639      0.00000
    187       7.8532      0.00000
    188       7.9519      0.00000
    189       8.0371      0.00000
    190       8.0698      0.00000
    191       8.1410      0.00000
    192       8.2213      0.00000
    193       8.3415      0.00000
    194       8.3696      0.00000
    195       8.4283      0.00000
    196       8.4795      0.00000
    197       8.6128      0.00000
    198       8.6665      0.00000
    199       8.8275      0.00000
    200       8.9439      0.00000
    201       9.0517      0.00000
    202       9.1142      0.00000
    203       9.1688      0.00000
    204       9.2753      0.00000
    205       9.3036      0.00000
    206       9.4131      0.00000
    207       9.5116      0.00000
    208       9.5727      0.00000
    209       9.6632      0.00000
    210       9.7467      0.00000
    211       9.8148      0.00000
    212       9.9005      0.00000
    213       9.9863      0.00000
    214      10.0339      0.00000
    215      10.1096      0.00000
    216      10.1511      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0390      2.00000
      2     -22.0120      2.00000
      3     -21.9328      2.00000
      4     -21.9313      2.00000
      5     -21.9003      2.00000
      6     -21.8936      2.00000
      7     -21.8298      2.00000
      8     -21.8241      2.00000
      9     -21.8070      2.00000
     10     -21.7990      2.00000
     11     -21.7886      2.00000
     12     -21.7740      2.00000
     13     -20.0384      2.00000
     14     -20.0340      2.00000
     15     -20.0327      2.00000
     16     -20.0318      2.00000
     17     -19.8132      2.00000
     18     -19.7783      2.00000
     19     -19.6554      2.00000
     20     -19.6465      2.00000
     21     -19.6375      2.00000
     22     -19.6327      2.00000
     23     -19.5346      2.00000
     24     -19.5312      2.00000
     25     -19.4988      2.00000
     26     -19.4779      2.00000
     27     -19.4729      2.00000
     28     -19.4711      2.00000
     29     -14.4721      2.00000
     30     -14.4667      2.00000
     31     -14.4645      2.00000
     32     -14.4628      2.00000
     33      -9.8455      2.00000
     34      -9.7950      2.00000
     35      -9.7745      2.00000
     36      -9.7062      2.00000
     37      -9.6742      2.00000
     38      -9.6382      2.00000
     39      -9.5737      2.00000
     40      -9.5265      2.00000
     41      -9.4221      2.00000
     42      -9.2926      2.00000
     43      -9.2448      2.00000
     44      -9.2042      2.00000
     45      -8.7086      2.00000
     46      -8.6980      2.00000
     47      -8.5803      2.00000
     48      -8.5758      2.00000
     49      -8.4450      2.00000
     50      -8.4290      2.00000
     51      -8.2641      2.00000
     52      -8.2579      2.00000
     53      -8.2113      2.00000
     54      -8.1838      2.00000
     55      -8.0541      2.00000
     56      -7.9378      2.00000
     57      -7.5541      2.00000
     58      -7.5181      2.00000
     59      -7.4889      2.00000
     60      -7.4620      2.00000
     61      -7.4230      2.00000
     62      -7.3792      2.00000
     63      -7.3589      2.00000
     64      -7.3426      2.00000
     65      -7.1013      2.00000
     66      -7.0994      2.00000
     67      -7.0727      2.00000
     68      -7.0371      2.00000
     69      -6.7320      2.00000
     70      -6.6756      2.00000
     71      -6.6708      2.00000
     72      -6.6221      2.00000
     73      -6.5957      2.00000
     74      -6.5841      2.00000
     75      -6.4895      2.00000
     76      -6.4876      2.00000
     77      -6.3052      2.00000
     78      -6.3010      2.00000
     79      -6.2250      2.00000
     80      -6.2184      2.00000
     81      -6.0025      2.00000
     82      -5.9205      2.00000
     83      -5.7784      2.00000
     84      -5.7524      2.00000
     85      -5.6551      2.00000
     86      -5.5930      2.00000
     87      -5.5801      2.00000
     88      -5.5471      2.00000
     89      -5.5112      2.00000
     90      -5.4607      2.00000
     91      -5.4116      2.00000
     92      -5.3733      2.00000
     93      -5.2149      2.00000
     94      -5.1983      2.00000
     95      -5.1025      2.00000
     96      -5.0983      2.00000
     97      -4.8523      2.00000
     98      -4.8309      2.00000
     99      -4.7714      2.00000
    100      -4.7235      2.00000
    101      -4.6765      2.00000
    102      -4.6629      2.00000
    103      -4.6125      2.00000
    104      -4.5615      2.00000
    105      -4.5481      2.00000
    106      -4.5125      2.00000
    107      -4.4854      2.00000
    108      -4.4494      2.00000
    109      -4.2619      2.00000
    110      -4.2409      2.00000
    111      -4.2064      2.00000
    112      -4.2028      2.00000
    113      -4.1602      2.00000
    114      -4.0606      2.00000
    115      -4.0585      2.00000
    116      -4.0024      2.00000
    117      -3.4912      2.00000
    118      -3.2129      2.00000
    119      -3.0641      2.00000
    120      -2.9919      2.00000
    121      -2.6186      2.00000
    122      -2.6130      2.00000
    123      -2.5435      2.00000
    124      -2.5340      2.00000
    125      -2.4468      2.00000
    126      -2.4230      2.00000
    127      -2.4094      2.00000
    128      -2.3027      2.00000
    129      -2.3021      2.00000
    130      -2.2638      2.00000
    131      -2.2496      2.00000
    132      -2.1937      2.00000
    133      -2.1835      2.00000
    134      -2.1646      2.00000
    135      -2.1170      2.00000
    136      -2.1050      2.00000
    137      -2.0174      2.00000
    138      -2.0169      2.00000
    139      -1.9464      2.00000
    140      -1.9215      2.00000
    141      -1.8355      2.00000
    142      -1.8175      2.00000
    143      -1.7748      2.00000
    144      -1.7220      2.00000
    145      -1.4764      2.00000
    146      -1.4473      2.00000
    147      -1.2747      2.00000
    148      -1.2674      2.00000
    149      -1.1781      2.00000
    150      -1.1450      2.00000
    151      -1.0645      2.00000
    152      -1.0279      2.00001
    153      -1.0061      2.00005
    154      -0.8852      2.01504
    155      -0.8639      2.02842
    156      -0.8225      2.06415
    157       3.5484      0.00000
    158       3.5729      0.00000
    159       3.7213      0.00000
    160       3.7606      0.00000
    161       3.8021      0.00000
    162       3.8602      0.00000
    163       3.9229      0.00000
    164       3.9590      0.00000
    165       4.1969      0.00000
    166       4.2071      0.00000
    167       4.2897      0.00000
    168       4.3674      0.00000
    169       4.9108      0.00000
    170       5.3498      0.00000
    171       5.5837      0.00000
    172       5.7699      0.00000
    173       6.0295      0.00000
    174       6.1445      0.00000
    175       6.1575      0.00000
    176       6.3175      0.00000
    177       6.3366      0.00000
    178       6.4100      0.00000
    179       6.5734      0.00000
    180       6.7107      0.00000
    181       6.9486      0.00000
    182       6.9763      0.00000
    183       7.1230      0.00000
    184       7.1965      0.00000
    185       7.6624      0.00000
    186       7.6812      0.00000
    187       7.8120      0.00000
    188       7.9214      0.00000
    189       7.9348      0.00000
    190       8.0564      0.00000
    191       8.0915      0.00000
    192       8.1276      0.00000
    193       8.2222      0.00000
    194       8.2393      0.00000
    195       8.3936      0.00000
    196       8.5083      0.00000
    197       8.5412      0.00000
    198       8.6673      0.00000
    199       8.8132      0.00000
    200       8.8988      0.00000
    201       8.9033      0.00000
    202       9.0839      0.00000
    203       9.1817      0.00000
    204       9.2058      0.00000
    205       9.2538      0.00000
    206       9.4731      0.00000
    207       9.5551      0.00000
    208       9.6829      0.00000
    209       9.7500      0.00000
    210       9.8056      0.00000
    211       9.8847      0.00000
    212       9.9220      0.00000
    213       9.9925      0.00000
    214      10.0898      0.00000
    215      10.1246      0.00000
    216      10.2169      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9939      2.00000
      3     -21.9662      2.00000
      4     -21.9527      2.00000
      5     -21.8780      2.00000
      6     -21.8761      2.00000
      7     -21.8425      2.00000
      8     -21.8355      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0376      2.00000
     14     -20.0340      2.00000
     15     -20.0326      2.00000
     16     -20.0320      2.00000
     17     -19.7783      2.00000
     18     -19.7495      2.00000
     19     -19.7001      2.00000
     20     -19.6829      2.00000
     21     -19.6025      2.00000
     22     -19.6015      2.00000
     23     -19.5473      2.00000
     24     -19.5452      2.00000
     25     -19.5060      2.00000
     26     -19.5008      2.00000
     27     -19.4688      2.00000
     28     -19.4639      2.00000
     29     -14.4715      2.00000
     30     -14.4657      2.00000
     31     -14.4647      2.00000
     32     -14.4636      2.00000
     33      -9.8357      2.00000
     34      -9.8059      2.00000
     35      -9.7564      2.00000
     36      -9.7156      2.00000
     37      -9.6379      2.00000
     38      -9.6266      2.00000
     39      -9.5854      2.00000
     40      -9.5592      2.00000
     41      -9.3847      2.00000
     42      -9.2988      2.00000
     43      -9.2663      2.00000
     44      -9.2205      2.00000
     45      -8.7203      2.00000
     46      -8.7064      2.00000
     47      -8.5872      2.00000
     48      -8.5763      2.00000
     49      -8.4121      2.00000
     50      -8.3595      2.00000
     51      -8.3023      2.00000
     52      -8.2771      2.00000
     53      -8.2108      2.00000
     54      -8.1344      2.00000
     55      -8.1132      2.00000
     56      -7.9868      2.00000
     57      -7.5384      2.00000
     58      -7.5194      2.00000
     59      -7.4927      2.00000
     60      -7.4697      2.00000
     61      -7.3990      2.00000
     62      -7.3757      2.00000
     63      -7.3633      2.00000
     64      -7.3448      2.00000
     65      -7.0970      2.00000
     66      -7.0907      2.00000
     67      -7.0758      2.00000
     68      -7.0470      2.00000
     69      -6.7530      2.00000
     70      -6.6894      2.00000
     71      -6.6778      2.00000
     72      -6.6449      2.00000
     73      -6.5746      2.00000
     74      -6.5547      2.00000
     75      -6.4766      2.00000
     76      -6.4305      2.00000
     77      -6.3228      2.00000
     78      -6.3092      2.00000
     79      -6.2457      2.00000
     80      -6.2018      2.00000
     81      -5.9889      2.00000
     82      -5.9267      2.00000
     83      -5.8115      2.00000
     84      -5.7790      2.00000
     85      -5.6425      2.00000
     86      -5.6093      2.00000
     87      -5.5742      2.00000
     88      -5.5396      2.00000
     89      -5.5034      2.00000
     90      -5.4853      2.00000
     91      -5.4180      2.00000
     92      -5.3653      2.00000
     93      -5.2247      2.00000
     94      -5.1660      2.00000
     95      -5.1215      2.00000
     96      -5.1060      2.00000
     97      -4.8889      2.00000
     98      -4.8299      2.00000
     99      -4.7766      2.00000
    100      -4.7387      2.00000
    101      -4.6968      2.00000
    102      -4.6694      2.00000
    103      -4.6253      2.00000
    104      -4.6131      2.00000
    105      -4.5837      2.00000
    106      -4.5139      2.00000
    107      -4.4629      2.00000
    108      -4.4264      2.00000
    109      -4.2660      2.00000
    110      -4.2484      2.00000
    111      -4.2412      2.00000
    112      -4.2166      2.00000
    113      -4.1159      2.00000
    114      -4.0410      2.00000
    115      -4.0114      2.00000
    116      -3.8819      2.00000
    117      -3.3347      2.00000
    118      -3.1312      2.00000
    119      -2.9354      2.00000
    120      -2.8810      2.00000
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    122      -2.7640      2.00000
    123      -2.6225      2.00000
    124      -2.5358      2.00000
    125      -2.4786      2.00000
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    128      -2.3338      2.00000
    129      -2.2978      2.00000
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    133      -2.1744      2.00000
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    138      -1.9910      2.00000
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    145      -1.4823      2.00000
    146      -1.4480      2.00000
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    149      -1.2335      2.00000
    150      -1.1690      2.00000
    151      -1.1330      2.00000
    152      -1.1044      2.00000
    153      -0.9558      2.00080
    154      -0.8915      2.01217
    155      -0.8303      2.05796
    156      -0.7743      2.02612
    157       3.5955      0.00000
    158       3.6407      0.00000
    159       3.7018      0.00000
    160       3.7619      0.00000
    161       3.8257      0.00000
    162       3.8756      0.00000
    163       3.9049      0.00000
    164       3.9477      0.00000
    165       4.1306      0.00000
    166       4.2148      0.00000
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    168       4.3309      0.00000
    169       5.0682      0.00000
    170       5.4358      0.00000
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    175       6.0473      0.00000
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    184       7.3399      0.00000
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    187       7.8537      0.00000
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    189       8.0368      0.00000
    190       8.0701      0.00000
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    192       8.2211      0.00000
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    200       8.9434      0.00000
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    211       9.8146      0.00000
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    213       9.9866      0.00000
    214      10.0343      0.00000
    215      10.1082      0.00000
    216      10.1528      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9940      2.00000
      3     -21.9661      2.00000
      4     -21.9527      2.00000
      5     -21.8781      2.00000
      6     -21.8759      2.00000
      7     -21.8427      2.00000
      8     -21.8354      2.00000
      9     -21.8123      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7759      2.00000
     13     -20.0375      2.00000
     14     -20.0340      2.00000
     15     -20.0328      2.00000
     16     -20.0318      2.00000
     17     -19.7783      2.00000
     18     -19.7495      2.00000
     19     -19.7000      2.00000
     20     -19.6829      2.00000
     21     -19.6025      2.00000
     22     -19.6014      2.00000
     23     -19.5474      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5006      2.00000
     27     -19.4686      2.00000
     28     -19.4641      2.00000
     29     -14.4715      2.00000
     30     -14.4657      2.00000
     31     -14.4647      2.00000
     32     -14.4636      2.00000
     33      -9.8356      2.00000
     34      -9.8061      2.00000
     35      -9.7564      2.00000
     36      -9.7155      2.00000
     37      -9.6381      2.00000
     38      -9.6264      2.00000
     39      -9.5855      2.00000
     40      -9.5591      2.00000
     41      -9.3848      2.00000
     42      -9.2986      2.00000
     43      -9.2665      2.00000
     44      -9.2205      2.00000
     45      -8.7179      2.00000
     46      -8.7089      2.00000
     47      -8.5848      2.00000
     48      -8.5790      2.00000
     49      -8.4111      2.00000
     50      -8.3599      2.00000
     51      -8.3023      2.00000
     52      -8.2770      2.00000
     53      -8.2102      2.00000
     54      -8.1351      2.00000
     55      -8.1133      2.00000
     56      -7.9867      2.00000
     57      -7.5385      2.00000
     58      -7.5193      2.00000
     59      -7.4929      2.00000
     60      -7.4696      2.00000
     61      -7.3988      2.00000
     62      -7.3758      2.00000
     63      -7.3633      2.00000
     64      -7.3449      2.00000
     65      -7.0974      2.00000
     66      -7.0903      2.00000
     67      -7.0760      2.00000
     68      -7.0469      2.00000
     69      -6.7529      2.00000
     70      -6.6886      2.00000
     71      -6.6780      2.00000
     72      -6.6451      2.00000
     73      -6.5746      2.00000
     74      -6.5557      2.00000
     75      -6.4768      2.00000
     76      -6.4298      2.00000
     77      -6.3225      2.00000
     78      -6.3095      2.00000
     79      -6.2453      2.00000
     80      -6.2019      2.00000
     81      -5.9887      2.00000
     82      -5.9266      2.00000
     83      -5.8116      2.00000
     84      -5.7799      2.00000
     85      -5.6422      2.00000
     86      -5.6093      2.00000
     87      -5.5740      2.00000
     88      -5.5396      2.00000
     89      -5.5034      2.00000
     90      -5.4847      2.00000
     91      -5.4170      2.00000
     92      -5.3657      2.00000
     93      -5.2270      2.00000
     94      -5.1664      2.00000
     95      -5.1200      2.00000
     96      -5.1066      2.00000
     97      -4.8883      2.00000
     98      -4.8301      2.00000
     99      -4.7764      2.00000
    100      -4.7385      2.00000
    101      -4.6968      2.00000
    102      -4.6695      2.00000
    103      -4.6254      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5140      2.00000
    107      -4.4629      2.00000
    108      -4.4263      2.00000
    109      -4.2661      2.00000
    110      -4.2484      2.00000
    111      -4.2410      2.00000
    112      -4.2167      2.00000
    113      -4.1154      2.00000
    114      -4.0413      2.00000
    115      -4.0118      2.00000
    116      -3.8820      2.00000
    117      -3.3347      2.00000
    118      -3.1310      2.00000
    119      -2.9354      2.00000
    120      -2.8810      2.00000
    121      -2.8044      2.00000
    122      -2.7641      2.00000
    123      -2.6225      2.00000
    124      -2.5359      2.00000
    125      -2.4784      2.00000
    126      -2.4233      2.00000
    127      -2.3661      2.00000
    128      -2.3339      2.00000
    129      -2.2977      2.00000
    130      -2.2733      2.00000
    131      -2.2434      2.00000
    132      -2.2124      2.00000
    133      -2.1745      2.00000
    134      -2.1129      2.00000
    135      -2.0782      2.00000
    136      -2.0487      2.00000
    137      -2.0133      2.00000
    138      -1.9910      2.00000
    139      -1.9611      2.00000
    140      -1.9284      2.00000
    141      -1.8614      2.00000
    142      -1.8004      2.00000
    143      -1.7549      2.00000
    144      -1.7388      2.00000
    145      -1.4825      2.00000
    146      -1.4477      2.00000
    147      -1.3477      2.00000
    148      -1.2881      2.00000
    149      -1.2333      2.00000
    150      -1.1691      2.00000
    151      -1.1333      2.00000
    152      -1.1049      2.00000
    153      -0.9553      2.00082
    154      -0.8919      2.01197
    155      -0.8296      2.05856
    156      -0.7746      2.02716
    157       3.5955      0.00000
    158       3.6407      0.00000
    159       3.7016      0.00000
    160       3.7620      0.00000
    161       3.8258      0.00000
    162       3.8755      0.00000
    163       3.9049      0.00000
    164       3.9478      0.00000
    165       4.1306      0.00000
    166       4.2150      0.00000
    167       4.2622      0.00000
    168       4.3310      0.00000
    169       5.0683      0.00000
    170       5.4359      0.00000
    171       5.5035      0.00000
    172       5.7125      0.00000
    173       5.8477      0.00000
    174       5.9914      0.00000
    175       6.0471      0.00000
    176       6.1670      0.00000
    177       6.3459      0.00000
    178       6.3974      0.00000
    179       6.4610      0.00000
    180       6.6036      0.00000
    181       7.0560      0.00000
    182       7.1065      0.00000
    183       7.2682      0.00000
    184       7.3397      0.00000
    185       7.6651      0.00000
    186       7.7634      0.00000
    187       7.8536      0.00000
    188       7.9510      0.00000
    189       8.0370      0.00000
    190       8.0695      0.00000
    191       8.1416      0.00000
    192       8.2229      0.00000
    193       8.3413      0.00000
    194       8.3695      0.00000
    195       8.4285      0.00000
    196       8.4793      0.00000
    197       8.6158      0.00000
    198       8.6651      0.00000
    199       8.8270      0.00000
    200       8.9436      0.00000
    201       9.0518      0.00000
    202       9.1138      0.00000
    203       9.1683      0.00000
    204       9.2752      0.00000
    205       9.3049      0.00000
    206       9.4121      0.00000
    207       9.5109      0.00000
    208       9.5720      0.00000
    209       9.6621      0.00000
    210       9.7465      0.00000
    211       9.8156      0.00000
    212       9.9001      0.00000
    213       9.9861      0.00000
    214      10.0358      0.00000
    215      10.1087      0.00000
    216      10.1511      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.625   0.083   0.000   0.708
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.650   0.000   3.882
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.947 131.268  39.663 249.878

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.51: real time    7.52
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.84533 -2964.86935 -3819.23314    -0.09063    -0.11156     0.08718
  Hartree  3196.51550  3661.05129  3275.13040    -0.00648    -0.05442     0.05808
  E(xc)   -1437.41213 -1435.01303 -1436.89026     0.00001    -0.00082     0.00041
  Local   -3195.09050 -4500.13598 -3309.46502     0.05304     0.16762    -0.15529
  n-local  -948.39597  -979.46736  -965.30331    -0.00555    -0.01495     0.00049
  augment   313.69529   319.29798   317.86841     0.00139     0.00153     0.00020
  Kinetic  5261.23965  5254.21228  5293.54668     0.02456     0.08592    -0.01659
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.90024     0.26957     0.84751    -0.02365     0.07332    -0.02553
  in kB       1.88753     0.56520     1.77697    -0.04959     0.15373    -0.05352
  external pressure =        1.41 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.114E-03 0.110E-04 0.576E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.504E-03 0.367E-04 -.370E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.170E-03 -.300E-03 0.657E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.984E-04 0.203E-03 -.440E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.690E-04 0.221E-03 0.663E-03
   -.834E+02 0.987E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.182E-03 0.569E-03 -.237E-03
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.108E-03 -.662E-04 0.585E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.760E-04 0.265E-04 -.486E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.734E-04 0.109E-03 0.721E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.240E-03 -.102E-03 -.812E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.764E-04 -.632E-04 0.842E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.281E-03 -.323E-03 -.722E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.354E-04 -.107E-03 0.620E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.907E-04 -.201E-03 -.961E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.344E-04 0.116E-03 0.853E-03
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.224E-03 -.166E-03 -.823E-03
   -.819E+02 -.160E+03 -.484E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.489E-03 0.348E-03 0.360E-03
   0.820E+02 0.160E+03 -.483E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.269E-04 -.866E-04 -.204E-03
   -.820E+02 0.160E+03 -.483E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.389E-03 -.277E-03 0.426E-03
   0.820E+02 -.160E+03 -.483E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.373E-04 -.100E-03 -.139E-03
   0.995E+01 -.161E+03 0.412E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.339E+02   0.456E-04 0.216E-03 -.805E-03
   -.996E+01 0.161E+03 0.414E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   0.477E-04 -.177E-04 0.470E-03
   0.996E+01 0.161E+03 0.407E+01   -.198E+02 -.185E+03 0.298E+02   0.984E+01 0.245E+02 -.339E+02   -.215E-03 0.820E-04 -.141E-02
   -.996E+01 -.161E+03 0.414E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   -.154E-04 -.174E-04 0.548E-03
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   -.216E-04 -.104E-05 0.393E-03
   0.587E+02 -.811E+02 0.410E+02   -.631E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.249E-03 0.181E-03 -.308E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.459E-05 0.785E-06 0.348E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.494E+01 0.395E+01   0.221E-03 0.218E-03 -.280E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   -.499E-05 -.482E-05 0.513E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.222E-03 -.179E-03 -.568E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.526E-04 0.588E-04 0.754E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.203E-03 -.109E-03 -.471E-03
   -.271E+02 0.110E+03 -.469E+01   0.274E+02 -.118E+03 0.454E+01   -.289E+00 0.777E+01 0.151E+00   0.189E-03 0.207E-03 -.219E-03
   0.271E+02 -.110E+03 -.467E+01   -.274E+02 0.118E+03 0.452E+01   0.289E+00 -.777E+01 0.151E+00   -.177E-04 -.360E-04 0.157E-03
   -.271E+02 -.110E+03 -.469E+01   0.274E+02 0.118E+03 0.454E+01   -.289E+00 -.777E+01 0.150E+00   -.133E-03 -.221E-03 -.352E-03
   0.271E+02 0.110E+03 -.467E+01   -.274E+02 -.118E+03 0.452E+01   0.289E+00 0.777E+01 0.151E+00   0.308E-04 0.693E-05 0.210E-03
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   0.249E-06 -.891E-05 0.109E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.513E-04 0.451E-04 -.168E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.138E-04 0.245E-04 0.107E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.110E-03 0.517E-04 -.104E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.918E-05 0.215E-04 0.118E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.484E-04 -.639E-04 -.725E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.126E-04 -.292E-04 0.209E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.260E-04 -.175E-04 -.874E-04
   -.709E+01 0.548E+02 -.746E+00   0.740E+01 -.604E+02 0.648E+00   -.312E+00 0.569E+01 0.946E-01   0.151E-04 0.398E-04 -.308E-04
   0.709E+01 -.548E+02 -.743E+00   -.740E+01 0.604E+02 0.645E+00   0.312E+00 -.569E+01 0.946E-01   -.110E-04 0.905E-05 0.475E-04
   -.709E+01 -.548E+02 -.746E+00   0.740E+01 0.604E+02 0.648E+00   -.312E+00 -.569E+01 0.945E-01   -.580E-05 -.813E-04 -.377E-04
   0.709E+01 0.548E+02 -.742E+00   -.740E+01 -.604E+02 0.644E+00   0.312E+00 0.569E+01 0.946E-01   0.118E-04 0.202E-05 0.744E-04
   -.118E+02 -.278E+02 0.234E+02   0.123E+02 0.338E+02 -.260E+02   -.510E+00 -.593E+01 0.258E+01   -.170E-03 0.149E-03 -.123E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.602E-05 -.352E-04 0.542E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.569E-04 -.469E-04 0.228E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.224E-05 -.249E-05 -.898E-05
   0.360E+01 0.244E+02 0.305E+02   -.287E+01 -.290E+02 -.353E+02   -.727E+00 0.464E+01 0.479E+01   -.330E-04 -.959E-05 -.149E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.945E-05 -.225E-05 0.900E-04
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.213E-05 -.655E-04 0.655E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.153E-04 0.949E-05 -.195E-04
   -.389E+02 0.803E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.444E-04 -.823E-05 -.543E-04
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.111E-04 0.585E-05 0.122E-03
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.189E-05 -.629E-04 -.973E-04
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.276E-05 -.539E-05 0.546E-04
   0.221E+02 -.371E+02 -.286E+02   -.230E+02 0.435E+02 0.321E+02   0.841E+00 -.625E+01 -.346E+01   0.128E-04 -.200E-03 -.617E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.238E-05 -.200E-05 0.804E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.248E-04 0.102E-04 -.121E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.321E-05 -.445E-05 0.788E-04
   0.157E+02 0.323E+02 -.306E+02   -.152E+02 -.375E+02 0.352E+02   -.436E+00 0.529E+01 -.467E+01   -.421E-05 0.155E-03 -.325E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.611E-05 0.237E-04 0.115E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.137E-04 -.372E-04 -.110E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.726E-05 -.699E-05 0.106E-03
   -.512E+02 0.385E+00 0.463E+02   0.561E+02 0.640E-01 -.493E+02   -.495E+01 -.467E+00 0.293E+01   -.968E-03 0.265E-03 -.364E-04
   0.511E+02 -.349E+00 0.464E+02   -.561E+02 -.111E+00 -.493E+02   0.495E+01 0.465E+00 0.294E+01   0.643E-04 -.348E-04 0.454E-03
   -.511E+02 -.349E+00 0.463E+02   0.560E+02 -.111E+00 -.493E+02   -.495E+01 0.465E+00 0.294E+01   0.527E-04 -.264E-03 -.804E-04
   0.511E+02 0.347E+00 0.464E+02   -.561E+02 0.113E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.157E-04 0.850E-05 0.111E-03
   0.140E+03 0.205E+02 0.391E+01   -.168E+03 -.257E+02 -.195E+02   0.275E+02 0.505E+01 0.155E+02   -.891E-04 0.299E-02 -.672E-03
   -.140E+03 -.201E+02 0.405E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.288E-04 -.117E-04 0.386E-03
   0.140E+03 -.201E+02 0.403E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.606E-04 -.130E-03 -.324E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.514E-04 0.157E-04 0.326E-03
   -.310E+02 0.555E+01 -.110E+01   0.303E+02 -.570E+01 0.975E+00   0.642E+00 0.146E+00 0.116E+00   0.498E-03 0.473E-03 0.154E-02
   0.310E+02 -.555E+01 -.111E+01   -.303E+02 0.570E+01 0.996E+00   -.643E+00 -.146E+00 0.114E+00   -.180E-03 -.803E-04 -.166E-02
   -.310E+02 -.555E+01 -.109E+01   0.304E+02 0.570E+01 0.972E+00   0.641E+00 -.146E+00 0.116E+00   -.184E-03 -.557E-03 0.149E-02
   0.310E+02 0.557E+01 -.111E+01   -.304E+02 -.572E+01 0.992E+00   -.641E+00 0.148E+00 0.114E+00   0.118E-03 0.138E-03 -.160E-02
 -----------------------------------------------------------------------------------------------
   0.391E-01 0.639E-02 -.868E+02   -.316E-12 -.412E-12 0.160E-12   -.383E-01 -.917E-02 0.867E+02   -.115E-02 0.291E-02 -.411E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008077      0.000605      0.001892
      5.85174      4.41008      7.77832         0.007978     -0.001147      0.003145
      7.23227      0.58482      2.05292        -0.008300     -0.000598      0.002682
      1.49040      7.06570      7.77832         0.008434      0.000991      0.002376
      1.17849      1.78907      2.03720        -0.002140      0.005975      0.001763
      7.54419      5.86146      7.76259         0.001011     -0.006195      0.003275
      5.53982      2.03619      2.03720        -0.001992     -0.006511      0.003076
      3.18285      5.61433      7.76259         0.002346      0.006516      0.001990
      3.88750      5.58035      0.47905        -0.001714      0.001239     -0.001496
      4.83517      2.07017      6.20445         0.001211     -0.001297     -0.001124
      8.24884      5.89543      0.47905        -0.001277     -0.001212     -0.000710
      0.47384      1.75509      6.20445         0.000842      0.001606     -0.002716
      2.19921      7.04183      0.44383         0.002978     -0.000412     -0.000979
      6.52346      0.60869      6.16923        -0.002974      0.000337     -0.000922
      6.56055      4.43396      0.44383         0.003003      0.000530     -0.000221
      2.16213      3.21657      6.16923        -0.002989     -0.000657     -0.001216
      4.95944      4.93485      3.06032         0.002362     -0.004173     -0.005739
      3.76324      2.71567      8.78572        -0.002016      0.004449     -0.006365
      0.59810      6.54093      3.06032         0.001687      0.003559     -0.006555
      8.12457      1.10959      8.78572        -0.001885     -0.004457     -0.005924
      4.40000      4.87738      5.22096        -0.000030     -0.006269      0.001954
      4.32268      2.77314     10.94636         0.000077      0.006282      0.002419
      0.03866      6.59841      5.22096        -0.000457      0.005140      0.000018
      8.68401      1.05212     10.94636         0.000147     -0.006263      0.001715
      2.37244      2.12406      1.73943         0.014400     -0.016421     -0.013993
      6.35023      5.52646      7.46483        -0.013042      0.016719     -0.014106
      6.73378      1.70120      1.73943         0.014593      0.016481     -0.013661
      1.98889      5.94933      7.46483        -0.014997     -0.016789     -0.014485
      2.81168      6.04831      0.95156        -0.005420     -0.007084      0.013192
      5.91099      1.60222      6.67695         0.005471      0.007605      0.013316
      7.17302      5.42748      0.95156        -0.005260      0.006848      0.012688
      1.54966      2.22304      6.67695         0.005961     -0.006829      0.013231
      4.70718      4.30298      4.13649        -0.001363      0.014292      0.005694
      4.01549      3.34754      9.86189         0.000851     -0.014486      0.005311
      0.34584      7.17281      4.13649        -0.000545     -0.012615      0.007022
      8.37683      0.47772      9.86189         0.000761      0.014426      0.005100
      2.98832      1.39735      1.17067        -0.000938      0.002183      0.001041
      5.73435      6.25318      6.89606         0.001021     -0.002271      0.001084
      7.34966      2.42791      1.17067        -0.000993     -0.002243      0.001091
      1.37301      5.22261      6.89606         0.000858      0.002317      0.001054
      2.37727      5.57205      1.85315         0.000303      0.001103     -0.000544
      6.34540      2.07847      7.57855        -0.000316     -0.001112     -0.000556
      6.73861      5.90374      1.85315         0.000213     -0.001022     -0.000545
      1.98406      1.74679      7.57855        -0.000384      0.001086     -0.000565
      4.76269      3.19589      4.11436        -0.000177      0.000907     -0.001257
      3.95998      4.45464      9.83976         0.000200     -0.000979     -0.001244
      0.40136      0.62937      4.11436         0.000048     -0.000922     -0.001485
      8.32132      7.02115      9.83976         0.000171      0.000970     -0.001284
      0.71609      4.85159      3.46300        -0.000216      0.001754      0.001261
      8.00658      2.79893      9.18840         0.000750     -0.002340      0.001382
      5.07743      6.62420      3.46300        -0.000889     -0.002276      0.001359
      3.64524      1.02633      9.18840         0.000749      0.002415      0.001405
      0.74117      3.15247      3.13074        -0.000193      0.009218      0.008107
      7.98150      4.49805      8.85614         0.002772     -0.007388      0.007560
      5.10251      0.67279      3.13074        -0.002787     -0.007476      0.007766
      3.62016      6.97773      8.85614         0.002824      0.007530      0.007796
      1.38574      3.72703      4.60455        -0.003465      0.003287     -0.006461
      7.33694      3.92350     10.32994         0.002784     -0.002720     -0.007036
      5.74708      0.09823      4.60455        -0.002703     -0.002599     -0.006859
      2.97560      7.55229     10.32994         0.002720      0.002690     -0.006949
      7.95018      4.68042      4.98997        -0.025738      0.101985      0.092994
      0.77249      2.97011     10.72287        -0.003597      0.003847     -0.001546
      3.58884      6.79537      4.99747         0.003608      0.003836     -0.001540
      5.13383      0.85515     10.72287        -0.003615     -0.003847     -0.001582
      8.13240      3.03149      5.17369        -0.004656      0.023328      0.005667
      0.59027      4.61903     10.89909         0.000686     -0.006817     -0.003877
      3.77106      0.79377      5.17369        -0.000646     -0.006733     -0.003836
      4.95161      6.85675     10.89909         0.000630      0.006793     -0.003880
      0.63090      3.88174      3.88237         0.012288     -0.018107     -0.012749
      8.09177      3.76879      9.60776        -0.009243      0.005255     -0.001293
      4.99224      7.59405      3.88237         0.009141      0.005289     -0.001512
      3.73043      0.05648      9.60776        -0.009329     -0.005324     -0.001187
      8.04581      3.79255      4.47702         0.017980     -0.115270     -0.087380
      0.67686      3.85797     10.20242         0.010482      0.004124      0.003645
      3.68447      0.03271      4.47702        -0.010487      0.004118      0.003655
      5.03820      7.61781     10.20242         0.010676     -0.004119      0.003182
      4.72373      3.82033      1.26521         0.000398      0.000386     -0.001958
      3.99894      3.83020      6.99060        -0.000379     -0.000518     -0.001271
      0.36239      0.00493      1.26521         0.000688     -0.000232     -0.001816
      8.36028      7.64559      6.99060        -0.000878     -0.000291     -0.001483
 -----------------------------------------------------------------------------------
    total drift:                               -0.000334      0.000125     -0.158375


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62159391 eV

  energy  without entropy=     -482.63886532  energy(sigma->0) =     -482.62735105

 d Force = 0.2032804E-04[-0.139E-02, 0.144E-02]  d Energy = 0.5244901E-04-0.321E-04
 d Force =-0.4819061E+00[-0.482E+00,-0.482E+00]  d Ewald  =-0.4819542E+00 0.481E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.03


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  54/ 66
  Displacement:        2/  2
  Total:             108/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.89: real time    0.89
     LOOP+:  cpu time   46.31: real time   46.41


----------------------------------------- Iteration  110(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.01
     EDDAV:  cpu time    4.90: real time    4.90
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.99: real time    5.00

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) :-0.1734336E-03  (-0.3338303E-02)
 number of electron     312.0020635 magnetization 
 augmentation part       51.5862683 magnetization 

 Broyden mixing:
  rms(total) = 0.68217E-02    rms(broyden)= 0.68126E-02
  rms(prec ) = 0.76554E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.99269801
  -Hartree energ DENC   =    -10132.70523607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34118147
  PAW double counting   =     28143.32078688   -28904.46293674
  entropy T*S    EENTRO =         0.01726094
  eigenvalues    EBANDS =     -2544.52932421
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62176727 eV

  energy without entropy =     -482.63902821  energy(sigma->0) =     -482.62752092


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  110(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.43: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.51: real time    5.52

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.1303329E-04  (-0.2894275E-04)
 number of electron     312.0020635 magnetization 
 augmentation part       51.5865706 magnetization 

 Broyden mixing:
  rms(total) = 0.37000E-02    rms(broyden)= 0.36986E-02
  rms(prec ) = 0.40827E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7988
  1.7988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.99269801
  -Hartree energ DENC   =    -10132.63995510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33709444
  PAW double counting   =     28142.55148467   -28903.69277974
  entropy T*S    EENTRO =         0.01721665
  eigenvalues    EBANDS =     -2544.59131562
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62175424 eV

  energy without entropy =     -482.63897088  energy(sigma->0) =     -482.62749312


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  110(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.42: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.52

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) :-0.1732140E-05  (-0.6127959E-05)
 number of electron     312.0020635 magnetization 
 augmentation part       51.5866556 magnetization 

 Broyden mixing:
  rms(total) = 0.12770E-02    rms(broyden)= 0.12764E-02
  rms(prec ) = 0.14620E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5202
  1.0438  1.9965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.99269801
  -Hartree energ DENC   =    -10132.61472903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33553536
  PAW double counting   =     28141.98108705   -28903.12092962
  entropy T*S    EENTRO =         0.01719647
  eigenvalues    EBANDS =     -2544.61641666
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62175597 eV

  energy without entropy =     -482.63895244  energy(sigma->0) =     -482.62748813


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  110(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.92: real time    5.92
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.95: real time    5.97

 eigenvalue-minimisations  :  5016
 total energy-change (2. order) : 0.1554972E-06  (-0.7411655E-06)
 number of electron     312.0020635 magnetization 
 augmentation part       51.5866556 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.99269801
  -Hartree energ DENC   =    -10132.62145533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33599075
  PAW double counting   =     28141.85790707   -28902.99814435
  entropy T*S    EENTRO =         0.01721343
  eigenvalues    EBANDS =     -2544.60976785
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62175581 eV

  energy without entropy =     -482.63896924  energy(sigma->0) =     -482.62749362


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8692
   2-  1s   -505.8685
   3-  1s   -505.8693
   4-  1s   -505.8696
   5-  1s   -506.0269
   6-  1s   -506.0264
   7-  1s   -506.0269
   8-  1s   -506.0271
   9-  1s   -506.0321
  10-  1s   -506.0309
  11-  1s   -506.0322
  12-  1s   -506.0365
  13-  1s   -506.1471
  14-  1s   -506.1456
  15-  1s   -506.1471
  16-  1s   -506.1492
  17-  1s   -505.9740
  18-  1s   -505.9741
  19-  1s   -505.9740
  20-  1s   -505.9741
  21-  1s   -505.9161
  22-  1s   -505.9163
  23-  1s   -505.9167
  24-  1s   -505.9163
  25-  1s   -267.2573
  26-  1s   -267.2567
  27-  1s   -267.2573
  28-  1s   -267.2575
  29-  1s   -267.3742
  30-  1s   -267.3730
  31-  1s   -267.3744
  32-  1s   -267.3768
  33-  1s   -267.2750
  34-  1s   -267.2751
  35-  1s   -267.2753
  36-  1s   -267.2752
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3120
  70-  1s   -378.3142
  71-  1s   -378.3142
  72-  1s   -378.3144
  73-  1s   -376.6145
  74-  1s   -376.6139
  75-  1s   -376.6138
  76-  1s   -376.6140
  77-  1s  -9518.5433  2s  -1151.9874  2p   -997.6376  3s   -123.5718  3p    -77.7692
     
  78-  1s  -9518.5432  2s  -1151.9872  2p   -997.6375  3s   -123.5716  3p    -77.7690
     
  79-  1s  -9518.5433  2s  -1151.9874  2p   -997.6376  3s   -123.5718  3p    -77.7691
     
  80-  1s  -9518.5435  2s  -1151.9875  2p   -997.6378  3s   -123.5719  3p    -77.7693
     

 E-fermi :  -0.6836     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0700      2.00000
      2     -22.0265      2.00000
      3     -21.9424      2.00000
      4     -21.9403      2.00000
      5     -21.8685      2.00000
      6     -21.8677      2.00000
      7     -21.8352      2.00000
      8     -21.8232      2.00000
      9     -21.8086      2.00000
     10     -21.7900      2.00000
     11     -21.7843      2.00000
     12     -21.7673      2.00000
     13     -20.0423      2.00000
     14     -20.0352      2.00000
     15     -20.0323      2.00000
     16     -20.0313      2.00000
     17     -19.8461      2.00000
     18     -19.7955      2.00000
     19     -19.6591      2.00000
     20     -19.6546      2.00000
     21     -19.5995      2.00000
     22     -19.5811      2.00000
     23     -19.5563      2.00000
     24     -19.5426      2.00000
     25     -19.5184      2.00000
     26     -19.4684      2.00000
     27     -19.4672      2.00000
     28     -19.4650      2.00000
     29     -14.4689      2.00000
     30     -14.4672      2.00000
     31     -14.4613      2.00000
     32     -14.4588      2.00000
     33      -9.9374      2.00000
     34      -9.8834      2.00000
     35      -9.8642      2.00000
     36      -9.8057      2.00000
     37      -9.7414      2.00000
     38      -9.6710      2.00000
     39      -9.5969      2.00000
     40      -9.5915      2.00000
     41      -9.2703      2.00000
     42      -9.1524      2.00000
     43      -9.1303      2.00000
     44      -9.0392      2.00000
     45      -8.5982      2.00000
     46      -8.5969      2.00000
     47      -8.5919      2.00000
     48      -8.5709      2.00000
     49      -8.5228      2.00000
     50      -8.5224      2.00000
     51      -8.2619      2.00000
     52      -8.2451      2.00000
     53      -8.2319      2.00000
     54      -8.2248      2.00000
     55      -7.8152      2.00000
     56      -7.6444      2.00000
     57      -7.6283      2.00000
     58      -7.6093      2.00000
     59      -7.5384      2.00000
     60      -7.4421      2.00000
     61      -7.4291      2.00000
     62      -7.4195      2.00000
     63      -7.3522      2.00000
     64      -7.3363      2.00000
     65      -7.1508      2.00000
     66      -7.1350      2.00000
     67      -7.1266      2.00000
     68      -7.0466      2.00000
     69      -6.8063      2.00000
     70      -6.7703      2.00000
     71      -6.7398      2.00000
     72      -6.7287      2.00000
     73      -6.6533      2.00000
     74      -6.5495      2.00000
     75      -6.4861      2.00000
     76      -6.3975      2.00000
     77      -6.2659      2.00000
     78      -6.2071      2.00000
     79      -6.1106      2.00000
     80      -6.0831      2.00000
     81      -6.0538      2.00000
     82      -5.9079      2.00000
     83      -5.7575      2.00000
     84      -5.7155      2.00000
     85      -5.6808      2.00000
     86      -5.5976      2.00000
     87      -5.5756      2.00000
     88      -5.5558      2.00000
     89      -5.4953      2.00000
     90      -5.4481      2.00000
     91      -5.4178      2.00000
     92      -5.4025      2.00000
     93      -5.3016      2.00000
     94      -5.2333      2.00000
     95      -5.1430      2.00000
     96      -5.0655      2.00000
     97      -4.9867      2.00000
     98      -4.9592      2.00000
     99      -4.8245      2.00000
    100      -4.7699      2.00000
    101      -4.7549      2.00000
    102      -4.6333      2.00000
    103      -4.5854      2.00000
    104      -4.5691      2.00000
    105      -4.5184      2.00000
    106      -4.4821      2.00000
    107      -4.4395      2.00000
    108      -4.4193      2.00000
    109      -4.2607      2.00000
    110      -4.2433      2.00000
    111      -4.2037      2.00000
    112      -4.1352      2.00000
    113      -4.0991      2.00000
    114      -3.8961      2.00000
    115      -3.7726      2.00000
    116      -3.7675      2.00000
    117      -3.7468      2.00000
    118      -3.3500      2.00000
    119      -2.9821      2.00000
    120      -2.8445      2.00000
    121      -2.8108      2.00000
    122      -2.7221      2.00000
    123      -2.6725      2.00000
    124      -2.6627      2.00000
    125      -2.5903      2.00000
    126      -2.5054      2.00000
    127      -2.4771      2.00000
    128      -2.4445      2.00000
    129      -2.3616      2.00000
    130      -2.3133      2.00000
    131      -2.2927      2.00000
    132      -2.2895      2.00000
    133      -2.2026      2.00000
    134      -2.1682      2.00000
    135      -2.1079      2.00000
    136      -2.0878      2.00000
    137      -2.0761      2.00000
    138      -2.0560      2.00000
    139      -1.8706      2.00000
    140      -1.8647      2.00000
    141      -1.8269      2.00000
    142      -1.6539      2.00000
    143      -1.6417      2.00000
    144      -1.6305      2.00000
    145      -1.3528      2.00000
    146      -1.3067      2.00000
    147      -1.3062      2.00000
    148      -1.2432      2.00000
    149      -1.2422      2.00000
    150      -1.2150      2.00000
    151      -1.1649      2.00000
    152      -1.0582      2.00000
    153      -1.0282      2.00001
    154      -0.8158      2.06841
    155      -0.7473      1.87128
    156      -0.6976      1.23355
    157       3.5925      0.00000
    158       3.6314      0.00000
    159       3.6915      0.00000
    160       3.7628      0.00000
    161       3.7824      0.00000
    162       3.8889      0.00000
    163       4.0242      0.00000
    164       4.0731      0.00000
    165       4.1128      0.00000
    166       4.1258      0.00000
    167       4.2117      0.00000
    168       4.3918      0.00000
    169       4.6193      0.00000
    170       5.1042      0.00000
    171       5.7022      0.00000
    172       5.8617      0.00000
    173       6.0741      0.00000
    174       6.1389      0.00000
    175       6.3202      0.00000
    176       6.3988      0.00000
    177       6.5803      0.00000
    178       6.5969      0.00000
    179       6.7144      0.00000
    180       6.7669      0.00000
    181       6.8683      0.00000
    182       7.1125      0.00000
    183       7.1315      0.00000
    184       7.4112      0.00000
    185       7.4691      0.00000
    186       7.6087      0.00000
    187       7.7298      0.00000
    188       7.7432      0.00000
    189       7.8676      0.00000
    190       7.9208      0.00000
    191       8.0122      0.00000
    192       8.2313      0.00000
    193       8.2324      0.00000
    194       8.2653      0.00000
    195       8.3181      0.00000
    196       8.4377      0.00000
    197       8.5594      0.00000
    198       8.7078      0.00000
    199       8.7357      0.00000
    200       8.7643      0.00000
    201       8.9240      0.00000
    202       9.0871      0.00000
    203       9.2592      0.00000
    204       9.2775      0.00000
    205       9.2802      0.00000
    206       9.3787      0.00000
    207       9.4431      0.00000
    208       9.5959      0.00000
    209       9.7444      0.00000
    210       9.7469      0.00000
    211       9.7586      0.00000
    212       9.9042      0.00000
    213       9.9975      0.00000
    214      10.1728      0.00000
    215      10.1801      0.00000
    216      10.1923      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0437      2.00000
      2     -22.0054      2.00000
      3     -21.9833      2.00000
      4     -21.9609      2.00000
      5     -21.8563      2.00000
      6     -21.8538      2.00000
      7     -21.8362      2.00000
      8     -21.8296      2.00000
      9     -21.8070      2.00000
     10     -21.7996      2.00000
     11     -21.7815      2.00000
     12     -21.7716      2.00000
     13     -20.0396      2.00000
     14     -20.0349      2.00000
     15     -20.0337      2.00000
     16     -20.0320      2.00000
     17     -19.8042      2.00000
     18     -19.7607      2.00000
     19     -19.7133      2.00000
     20     -19.6913      2.00000
     21     -19.5785      2.00000
     22     -19.5607      2.00000
     23     -19.5503      2.00000
     24     -19.5420      2.00000
     25     -19.5153      2.00000
     26     -19.4888      2.00000
     27     -19.4732      2.00000
     28     -19.4719      2.00000
     29     -14.4670      2.00000
     30     -14.4654      2.00000
     31     -14.4630      2.00000
     32     -14.4602      2.00000
     33      -9.9213      2.00000
     34      -9.8915      2.00000
     35      -9.8389      2.00000
     36      -9.8102      2.00000
     37      -9.7192      2.00000
     38      -9.6566      2.00000
     39      -9.6427      2.00000
     40      -9.6179      2.00000
     41      -9.2394      2.00000
     42      -9.1816      2.00000
     43      -9.0574      2.00000
     44      -9.0248      2.00000
     45      -8.6122      2.00000
     46      -8.6029      2.00000
     47      -8.5883      2.00000
     48      -8.5783      2.00000
     49      -8.4776      2.00000
     50      -8.4175      2.00000
     51      -8.3002      2.00000
     52      -8.2590      2.00000
     53      -8.2433      2.00000
     54      -8.1906      2.00000
     55      -8.1112      2.00000
     56      -7.9649      2.00000
     57      -7.5908      2.00000
     58      -7.5268      2.00000
     59      -7.4519      2.00000
     60      -7.4186      2.00000
     61      -7.4178      2.00000
     62      -7.3912      2.00000
     63      -7.3867      2.00000
     64      -7.3549      2.00000
     65      -7.1402      2.00000
     66      -7.1279      2.00000
     67      -7.0787      2.00000
     68      -7.0547      2.00000
     69      -6.7841      2.00000
     70      -6.7310      2.00000
     71      -6.6843      2.00000
     72      -6.6367      2.00000
     73      -6.5887      2.00000
     74      -6.5631      2.00000
     75      -6.4220      2.00000
     76      -6.3955      2.00000
     77      -6.3060      2.00000
     78      -6.2468      2.00000
     79      -6.2129      2.00000
     80      -6.1389      2.00000
     81      -5.9829      2.00000
     82      -5.8488      2.00000
     83      -5.8425      2.00000
     84      -5.7271      2.00000
     85      -5.6899      2.00000
     86      -5.6153      2.00000
     87      -5.5823      2.00000
     88      -5.5570      2.00000
     89      -5.5082      2.00000
     90      -5.4912      2.00000
     91      -5.4287      2.00000
     92      -5.4172      2.00000
     93      -5.1947      2.00000
     94      -5.1608      2.00000
     95      -5.1481      2.00000
     96      -5.0743      2.00000
     97      -4.8651      2.00000
     98      -4.8112      2.00000
     99      -4.7857      2.00000
    100      -4.6901      2.00000
    101      -4.6795      2.00000
    102      -4.6266      2.00000
    103      -4.6242      2.00000
    104      -4.5687      2.00000
    105      -4.5652      2.00000
    106      -4.5117      2.00000
    107      -4.4951      2.00000
    108      -4.4377      2.00000
    109      -4.2509      2.00000
    110      -4.2289      2.00000
    111      -4.1596      2.00000
    112      -4.1436      2.00000
    113      -4.1033      2.00000
    114      -4.0448      2.00000
    115      -4.0238      2.00000
    116      -3.9784      2.00000
    117      -3.6307      2.00000
    118      -3.2888      2.00000
    119      -3.2719      2.00000
    120      -3.1071      2.00000
    121      -2.6450      2.00000
    122      -2.6423      2.00000
    123      -2.5924      2.00000
    124      -2.5400      2.00000
    125      -2.4785      2.00000
    126      -2.4322      2.00000
    127      -2.4001      2.00000
    128      -2.3961      2.00000
    129      -2.3100      2.00000
    130      -2.2705      2.00000
    131      -2.2413      2.00000
    132      -2.2004      2.00000
    133      -2.1937      2.00000
    134      -2.1642      2.00000
    135      -2.1448      2.00000
    136      -2.1199      2.00000
    137      -2.0771      2.00000
    138      -2.0137      2.00000
    139      -1.9758      2.00000
    140      -1.8603      2.00000
    141      -1.8554      2.00000
    142      -1.7263      2.00000
    143      -1.6656      2.00000
    144      -1.6596      2.00000
    145      -1.3650      2.00000
    146      -1.2944      2.00000
    147      -1.2861      2.00000
    148      -1.2711      2.00000
    149      -1.1888      2.00000
    150      -1.1809      2.00000
    151      -1.0928      2.00000
    152      -1.0399      2.00001
    153      -0.9928      2.00011
    154      -0.9060      2.00726
    155      -0.8506      2.03976
    156      -0.8223      2.06450
    157       3.6025      0.00000
    158       3.6733      0.00000
    159       3.7483      0.00000
    160       3.8151      0.00000
    161       3.8480      0.00000
    162       3.8713      0.00000
    163       3.9508      0.00000
    164       3.9860      0.00000
    165       4.0917      0.00000
    166       4.1528      0.00000
    167       4.2195      0.00000
    168       4.3335      0.00000
    169       4.8233      0.00000
    170       5.2871      0.00000
    171       5.2949      0.00000
    172       5.6500      0.00000
    173       6.0300      0.00000
    174       6.0921      0.00000
    175       6.2628      0.00000
    176       6.3022      0.00000
    177       6.5865      0.00000
    178       6.6039      0.00000
    179       6.7461      0.00000
    180       6.8539      0.00000
    181       6.9326      0.00000
    182       7.0518      0.00000
    183       7.1397      0.00000
    184       7.2964      0.00000
    185       7.4427      0.00000
    186       7.5835      0.00000
    187       7.6262      0.00000
    188       7.8726      0.00000
    189       7.9655      0.00000
    190       7.9950      0.00000
    191       8.1633      0.00000
    192       8.1980      0.00000
    193       8.3445      0.00000
    194       8.4215      0.00000
    195       8.4650      0.00000
    196       8.5287      0.00000
    197       8.6285      0.00000
    198       8.7016      0.00000
    199       8.7914      0.00000
    200       8.9026      0.00000
    201       9.0018      0.00000
    202       9.1245      0.00000
    203       9.1614      0.00000
    204       9.2239      0.00000
    205       9.2466      0.00000
    206       9.2985      0.00000
    207       9.3233      0.00000
    208       9.5385      0.00000
    209       9.6530      0.00000
    210       9.7181      0.00000
    211       9.9640      0.00000
    212      10.0205      0.00000
    213      10.0673      0.00000
    214      10.0993      0.00000
    215      10.1429      0.00000
    216      10.1593      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0394      2.00000
      2     -22.0124      2.00000
      3     -21.9333      2.00000
      4     -21.9317      2.00000
      5     -21.9004      2.00000
      6     -21.8937      2.00000
      7     -21.8297      2.00000
      8     -21.8239      2.00000
      9     -21.8068      2.00000
     10     -21.7992      2.00000
     11     -21.7888      2.00000
     12     -21.7740      2.00000
     13     -20.0373      2.00000
     14     -20.0340      2.00000
     15     -20.0321      2.00000
     16     -20.0318      2.00000
     17     -19.8135      2.00000
     18     -19.7787      2.00000
     19     -19.6557      2.00000
     20     -19.6469      2.00000
     21     -19.6378      2.00000
     22     -19.6328      2.00000
     23     -19.5345      2.00000
     24     -19.5311      2.00000
     25     -19.4988      2.00000
     26     -19.4780      2.00000
     27     -19.4730      2.00000
     28     -19.4711      2.00000
     29     -14.4668      2.00000
     30     -14.4655      2.00000
     31     -14.4629      2.00000
     32     -14.4602      2.00000
     33      -9.8457      2.00000
     34      -9.7948      2.00000
     35      -9.7738      2.00000
     36      -9.7065      2.00000
     37      -9.6741      2.00000
     38      -9.6382      2.00000
     39      -9.5736      2.00000
     40      -9.5266      2.00000
     41      -9.4225      2.00000
     42      -9.2922      2.00000
     43      -9.2448      2.00000
     44      -9.2042      2.00000
     45      -8.7074      2.00000
     46      -8.6969      2.00000
     47      -8.5782      2.00000
     48      -8.5750      2.00000
     49      -8.4448      2.00000
     50      -8.4293      2.00000
     51      -8.2644      2.00000
     52      -8.2583      2.00000
     53      -8.2118      2.00000
     54      -8.1838      2.00000
     55      -8.0539      2.00000
     56      -7.9379      2.00000
     57      -7.5542      2.00000
     58      -7.5180      2.00000
     59      -7.4886      2.00000
     60      -7.4616      2.00000
     61      -7.4226      2.00000
     62      -7.3792      2.00000
     63      -7.3588      2.00000
     64      -7.3421      2.00000
     65      -7.1014      2.00000
     66      -7.0971      2.00000
     67      -7.0691      2.00000
     68      -7.0360      2.00000
     69      -6.7316      2.00000
     70      -6.6752      2.00000
     71      -6.6708      2.00000
     72      -6.6220      2.00000
     73      -6.5955      2.00000
     74      -6.5841      2.00000
     75      -6.4891      2.00000
     76      -6.4873      2.00000
     77      -6.3049      2.00000
     78      -6.3006      2.00000
     79      -6.2251      2.00000
     80      -6.2184      2.00000
     81      -6.0019      2.00000
     82      -5.9206      2.00000
     83      -5.7780      2.00000
     84      -5.7510      2.00000
     85      -5.6537      2.00000
     86      -5.5931      2.00000
     87      -5.5795      2.00000
     88      -5.5471      2.00000
     89      -5.5111      2.00000
     90      -5.4604      2.00000
     91      -5.4115      2.00000
     92      -5.3729      2.00000
     93      -5.2121      2.00000
     94      -5.1959      2.00000
     95      -5.0994      2.00000
     96      -5.0969      2.00000
     97      -4.8522      2.00000
     98      -4.8304      2.00000
     99      -4.7711      2.00000
    100      -4.7234      2.00000
    101      -4.6763      2.00000
    102      -4.6629      2.00000
    103      -4.6125      2.00000
    104      -4.5615      2.00000
    105      -4.5481      2.00000
    106      -4.5126      2.00000
    107      -4.4854      2.00000
    108      -4.4493      2.00000
    109      -4.2619      2.00000
    110      -4.2408      2.00000
    111      -4.2061      2.00000
    112      -4.2028      2.00000
    113      -4.1599      2.00000
    114      -4.0605      2.00000
    115      -4.0585      2.00000
    116      -4.0024      2.00000
    117      -3.4910      2.00000
    118      -3.2127      2.00000
    119      -3.0640      2.00000
    120      -2.9918      2.00000
    121      -2.6188      2.00000
    122      -2.6131      2.00000
    123      -2.5439      2.00000
    124      -2.5338      2.00000
    125      -2.4468      2.00000
    126      -2.4232      2.00000
    127      -2.4097      2.00000
    128      -2.3031      2.00000
    129      -2.3022      2.00000
    130      -2.2637      2.00000
    131      -2.2499      2.00000
    132      -2.1938      2.00000
    133      -2.1841      2.00000
    134      -2.1646      2.00000
    135      -2.1171      2.00000
    136      -2.1050      2.00000
    137      -2.0175      2.00000
    138      -2.0170      2.00000
    139      -1.9465      2.00000
    140      -1.9215      2.00000
    141      -1.8360      2.00000
    142      -1.8180      2.00000
    143      -1.7749      2.00000
    144      -1.7221      2.00000
    145      -1.4774      2.00000
    146      -1.4482      2.00000
    147      -1.2752      2.00000
    148      -1.2677      2.00000
    149      -1.1786      2.00000
    150      -1.1462      2.00000
    151      -1.0654      2.00000
    152      -1.0286      2.00001
    153      -1.0071      2.00005
    154      -0.8855      2.01506
    155      -0.8644      2.02827
    156      -0.8234      2.06374
    157       3.5484      0.00000
    158       3.5729      0.00000
    159       3.7212      0.00000
    160       3.7605      0.00000
    161       3.8020      0.00000
    162       3.8602      0.00000
    163       3.9227      0.00000
    164       3.9592      0.00000
    165       4.1971      0.00000
    166       4.2068      0.00000
    167       4.2894      0.00000
    168       4.3674      0.00000
    169       4.9105      0.00000
    170       5.3496      0.00000
    171       5.5834      0.00000
    172       5.7686      0.00000
    173       6.0288      0.00000
    174       6.1447      0.00000
    175       6.1570      0.00000
    176       6.3177      0.00000
    177       6.3368      0.00000
    178       6.4099      0.00000
    179       6.5734      0.00000
    180       6.7110      0.00000
    181       6.9489      0.00000
    182       6.9758      0.00000
    183       7.1229      0.00000
    184       7.1963      0.00000
    185       7.6623      0.00000
    186       7.6812      0.00000
    187       7.8114      0.00000
    188       7.9213      0.00000
    189       7.9336      0.00000
    190       8.0567      0.00000
    191       8.0924      0.00000
    192       8.1273      0.00000
    193       8.2222      0.00000
    194       8.2390      0.00000
    195       8.3945      0.00000
    196       8.5066      0.00000
    197       8.5406      0.00000
    198       8.6671      0.00000
    199       8.8127      0.00000
    200       8.8986      0.00000
    201       8.9015      0.00000
    202       9.0842      0.00000
    203       9.1819      0.00000
    204       9.2043      0.00000
    205       9.2531      0.00000
    206       9.4721      0.00000
    207       9.5544      0.00000
    208       9.6834      0.00000
    209       9.7505      0.00000
    210       9.8041      0.00000
    211       9.8843      0.00000
    212       9.9219      0.00000
    213       9.9905      0.00000
    214      10.0895      0.00000
    215      10.1246      0.00000
    216      10.2164      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0174      2.00000
      2     -21.9946      2.00000
      3     -21.9662      2.00000
      4     -21.9533      2.00000
      5     -21.8780      2.00000
      6     -21.8761      2.00000
      7     -21.8428      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0363      2.00000
     14     -20.0339      2.00000
     15     -20.0326      2.00000
     16     -20.0316      2.00000
     17     -19.7785      2.00000
     18     -19.7501      2.00000
     19     -19.7000      2.00000
     20     -19.6836      2.00000
     21     -19.6024      2.00000
     22     -19.6015      2.00000
     23     -19.5475      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5007      2.00000
     27     -19.4686      2.00000
     28     -19.4641      2.00000
     29     -14.4658      2.00000
     30     -14.4648      2.00000
     31     -14.4637      2.00000
     32     -14.4606      2.00000
     33      -9.8360      2.00000
     34      -9.8056      2.00000
     35      -9.7555      2.00000
     36      -9.7160      2.00000
     37      -9.6381      2.00000
     38      -9.6266      2.00000
     39      -9.5852      2.00000
     40      -9.5591      2.00000
     41      -9.3850      2.00000
     42      -9.2988      2.00000
     43      -9.2659      2.00000
     44      -9.2206      2.00000
     45      -8.7178      2.00000
     46      -8.7066      2.00000
     47      -8.5845      2.00000
     48      -8.5764      2.00000
     49      -8.4113      2.00000
     50      -8.3600      2.00000
     51      -8.3027      2.00000
     52      -8.2773      2.00000
     53      -8.2108      2.00000
     54      -8.1347      2.00000
     55      -8.1133      2.00000
     56      -7.9869      2.00000
     57      -7.5385      2.00000
     58      -7.5193      2.00000
     59      -7.4923      2.00000
     60      -7.4698      2.00000
     61      -7.3984      2.00000
     62      -7.3758      2.00000
     63      -7.3630      2.00000
     64      -7.3443      2.00000
     65      -7.0975      2.00000
     66      -7.0859      2.00000
     67      -7.0751      2.00000
     68      -7.0450      2.00000
     69      -6.7525      2.00000
     70      -6.6888      2.00000
     71      -6.6779      2.00000
     72      -6.6449      2.00000
     73      -6.5750      2.00000
     74      -6.5549      2.00000
     75      -6.4769      2.00000
     76      -6.4297      2.00000
     77      -6.3223      2.00000
     78      -6.3089      2.00000
     79      -6.2453      2.00000
     80      -6.2018      2.00000
     81      -5.9884      2.00000
     82      -5.9266      2.00000
     83      -5.8109      2.00000
     84      -5.7783      2.00000
     85      -5.6410      2.00000
     86      -5.6084      2.00000
     87      -5.5740      2.00000
     88      -5.5396      2.00000
     89      -5.5035      2.00000
     90      -5.4846      2.00000
     91      -5.4168      2.00000
     92      -5.3654      2.00000
     93      -5.2234      2.00000
     94      -5.1635      2.00000
     95      -5.1186      2.00000
     96      -5.1045      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7763      2.00000
    100      -4.7385      2.00000
    101      -4.6968      2.00000
    102      -4.6694      2.00000
    103      -4.6252      2.00000
    104      -4.6131      2.00000
    105      -4.5837      2.00000
    106      -4.5140      2.00000
    107      -4.4629      2.00000
    108      -4.4263      2.00000
    109      -4.2660      2.00000
    110      -4.2484      2.00000
    111      -4.2410      2.00000
    112      -4.2167      2.00000
    113      -4.1151      2.00000
    114      -4.0408      2.00000
    115      -4.0113      2.00000
    116      -3.8818      2.00000
    117      -3.3348      2.00000
    118      -3.1310      2.00000
    119      -2.9353      2.00000
    120      -2.8808      2.00000
    121      -2.8045      2.00000
    122      -2.7643      2.00000
    123      -2.6224      2.00000
    124      -2.5358      2.00000
    125      -2.4785      2.00000
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    128      -2.3340      2.00000
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    131      -2.2438      2.00000
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    133      -2.1748      2.00000
    134      -2.1131      2.00000
    135      -2.0784      2.00000
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    137      -2.0135      2.00000
    138      -1.9911      2.00000
    139      -1.9614      2.00000
    140      -1.9289      2.00000
    141      -1.8616      2.00000
    142      -1.8005      2.00000
    143      -1.7551      2.00000
    144      -1.7389      2.00000
    145      -1.4830      2.00000
    146      -1.4493      2.00000
    147      -1.3477      2.00000
    148      -1.2891      2.00000
    149      -1.2339      2.00000
    150      -1.1693      2.00000
    151      -1.1343      2.00000
    152      -1.1054      2.00000
    153      -0.9575      2.00075
    154      -0.8921      2.01206
    155      -0.8309      2.05774
    156      -0.7745      2.02589
    157       3.5955      0.00000
    158       3.6408      0.00000
    159       3.7013      0.00000
    160       3.7619      0.00000
    161       3.8258      0.00000
    162       3.8753      0.00000
    163       3.9049      0.00000
    164       3.9479      0.00000
    165       4.1307      0.00000
    166       4.2148      0.00000
    167       4.2620      0.00000
    168       4.3311      0.00000
    169       5.0679      0.00000
    170       5.4356      0.00000
    171       5.5037      0.00000
    172       5.7124      0.00000
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    174       5.9906      0.00000
    175       6.0470      0.00000
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    177       6.3454      0.00000
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    179       6.4614      0.00000
    180       6.6044      0.00000
    181       7.0562      0.00000
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    183       7.2679      0.00000
    184       7.3400      0.00000
    185       7.6645      0.00000
    186       7.7632      0.00000
    187       7.8530      0.00000
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    189       8.0365      0.00000
    190       8.0701      0.00000
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    192       8.2213      0.00000
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    196       8.4790      0.00000
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    198       8.6653      0.00000
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    200       8.9434      0.00000
    201       9.0508      0.00000
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    204       9.2758      0.00000
    205       9.3034      0.00000
    206       9.4126      0.00000
    207       9.5106      0.00000
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    210       9.7465      0.00000
    211       9.8151      0.00000
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    213       9.9865      0.00000
    214      10.0333      0.00000
    215      10.1082      0.00000
    216      10.1508      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0437      2.00000
      2     -22.0053      2.00000
      3     -21.9833      2.00000
      4     -21.9609      2.00000
      5     -21.8563      2.00000
      6     -21.8538      2.00000
      7     -21.8362      2.00000
      8     -21.8296      2.00000
      9     -21.8070      2.00000
     10     -21.7997      2.00000
     11     -21.7815      2.00000
     12     -21.7716      2.00000
     13     -20.0395      2.00000
     14     -20.0351      2.00000
     15     -20.0337      2.00000
     16     -20.0319      2.00000
     17     -19.8042      2.00000
     18     -19.7607      2.00000
     19     -19.7133      2.00000
     20     -19.6913      2.00000
     21     -19.5785      2.00000
     22     -19.5607      2.00000
     23     -19.5503      2.00000
     24     -19.5420      2.00000
     25     -19.5153      2.00000
     26     -19.4888      2.00000
     27     -19.4732      2.00000
     28     -19.4719      2.00000
     29     -14.4670      2.00000
     30     -14.4654      2.00000
     31     -14.4630      2.00000
     32     -14.4602      2.00000
     33      -9.9213      2.00000
     34      -9.8915      2.00000
     35      -9.8389      2.00000
     36      -9.8102      2.00000
     37      -9.7192      2.00000
     38      -9.6566      2.00000
     39      -9.6427      2.00000
     40      -9.6179      2.00000
     41      -9.2394      2.00000
     42      -9.1816      2.00000
     43      -9.0574      2.00000
     44      -9.0247      2.00000
     45      -8.6121      2.00000
     46      -8.6030      2.00000
     47      -8.5884      2.00000
     48      -8.5782      2.00000
     49      -8.4778      2.00000
     50      -8.4173      2.00000
     51      -8.3001      2.00000
     52      -8.2591      2.00000
     53      -8.2434      2.00000
     54      -8.1906      2.00000
     55      -8.1112      2.00000
     56      -7.9649      2.00000
     57      -7.5907      2.00000
     58      -7.5270      2.00000
     59      -7.4519      2.00000
     60      -7.4183      2.00000
     61      -7.4177      2.00000
     62      -7.3912      2.00000
     63      -7.3869      2.00000
     64      -7.3549      2.00000
     65      -7.1415      2.00000
     66      -7.1267      2.00000
     67      -7.0774      2.00000
     68      -7.0558      2.00000
     69      -6.7843      2.00000
     70      -6.7304      2.00000
     71      -6.6849      2.00000
     72      -6.6365      2.00000
     73      -6.5891      2.00000
     74      -6.5629      2.00000
     75      -6.4223      2.00000
     76      -6.3952      2.00000
     77      -6.3062      2.00000
     78      -6.2468      2.00000
     79      -6.2128      2.00000
     80      -6.1389      2.00000
     81      -5.9829      2.00000
     82      -5.8490      2.00000
     83      -5.8425      2.00000
     84      -5.7268      2.00000
     85      -5.6896      2.00000
     86      -5.6156      2.00000
     87      -5.5824      2.00000
     88      -5.5570      2.00000
     89      -5.5081      2.00000
     90      -5.4912      2.00000
     91      -5.4288      2.00000
     92      -5.4172      2.00000
     93      -5.1947      2.00000
     94      -5.1606      2.00000
     95      -5.1481      2.00000
     96      -5.0742      2.00000
     97      -4.8651      2.00000
     98      -4.8113      2.00000
     99      -4.7857      2.00000
    100      -4.6901      2.00000
    101      -4.6795      2.00000
    102      -4.6266      2.00000
    103      -4.6241      2.00000
    104      -4.5687      2.00000
    105      -4.5652      2.00000
    106      -4.5117      2.00000
    107      -4.4951      2.00000
    108      -4.4377      2.00000
    109      -4.2509      2.00000
    110      -4.2290      2.00000
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    115      -4.0239      2.00000
    116      -3.9783      2.00000
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    124      -2.5399      2.00000
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    128      -2.3960      2.00000
    129      -2.3099      2.00000
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    131      -2.2413      2.00000
    132      -2.2004      2.00000
    133      -2.1938      2.00000
    134      -2.1642      2.00000
    135      -2.1446      2.00000
    136      -2.1200      2.00000
    137      -2.0771      2.00000
    138      -2.0136      2.00000
    139      -1.9756      2.00000
    140      -1.8603      2.00000
    141      -1.8553      2.00000
    142      -1.7267      2.00000
    143      -1.6657      2.00000
    144      -1.6594      2.00000
    145      -1.3649      2.00000
    146      -1.2945      2.00000
    147      -1.2864      2.00000
    148      -1.2712      2.00000
    149      -1.1888      2.00000
    150      -1.1805      2.00000
    151      -1.0926      2.00000
    152      -1.0400      2.00001
    153      -0.9931      2.00011
    154      -0.9061      2.00726
    155      -0.8505      2.03984
    156      -0.8223      2.06449
    157       3.6025      0.00000
    158       3.6733      0.00000
    159       3.7484      0.00000
    160       3.8151      0.00000
    161       3.8480      0.00000
    162       3.8714      0.00000
    163       3.9508      0.00000
    164       3.9860      0.00000
    165       4.0917      0.00000
    166       4.1528      0.00000
    167       4.2195      0.00000
    168       4.3335      0.00000
    169       4.8233      0.00000
    170       5.2870      0.00000
    171       5.2948      0.00000
    172       5.6501      0.00000
    173       6.0306      0.00000
    174       6.0918      0.00000
    175       6.2622      0.00000
    176       6.3020      0.00000
    177       6.5866      0.00000
    178       6.6045      0.00000
    179       6.7463      0.00000
    180       6.8539      0.00000
    181       6.9324      0.00000
    182       7.0512      0.00000
    183       7.1394      0.00000
    184       7.2965      0.00000
    185       7.4430      0.00000
    186       7.5839      0.00000
    187       7.6259      0.00000
    188       7.8731      0.00000
    189       7.9646      0.00000
    190       7.9954      0.00000
    191       8.1634      0.00000
    192       8.1976      0.00000
    193       8.3443      0.00000
    194       8.4217      0.00000
    195       8.4655      0.00000
    196       8.5283      0.00000
    197       8.6290      0.00000
    198       8.7010      0.00000
    199       8.7913      0.00000
    200       8.9028      0.00000
    201       9.0011      0.00000
    202       9.1244      0.00000
    203       9.1622      0.00000
    204       9.2253      0.00000
    205       9.2462      0.00000
    206       9.2979      0.00000
    207       9.3233      0.00000
    208       9.5384      0.00000
    209       9.6530      0.00000
    210       9.7179      0.00000
    211       9.9639      0.00000
    212      10.0209      0.00000
    213      10.0671      0.00000
    214      10.0992      0.00000
    215      10.1430      0.00000
    216      10.1592      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0177      2.00000
      2     -21.9941      2.00000
      3     -21.9667      2.00000
      4     -21.9529      2.00000
      5     -21.8781      2.00000
      6     -21.8764      2.00000
      7     -21.8426      2.00000
      8     -21.8353      2.00000
      9     -21.8121      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7758      2.00000
     13     -20.0362      2.00000
     14     -20.0342      2.00000
     15     -20.0324      2.00000
     16     -20.0317      2.00000
     17     -19.7788      2.00000
     18     -19.7496      2.00000
     19     -19.7006      2.00000
     20     -19.6829      2.00000
     21     -19.6029      2.00000
     22     -19.6017      2.00000
     23     -19.5473      2.00000
     24     -19.5450      2.00000
     25     -19.5060      2.00000
     26     -19.5009      2.00000
     27     -19.4688      2.00000
     28     -19.4639      2.00000
     29     -14.4657      2.00000
     30     -14.4648      2.00000
     31     -14.4636      2.00000
     32     -14.4606      2.00000
     33      -9.8362      2.00000
     34      -9.8055      2.00000
     35      -9.7554      2.00000
     36      -9.7161      2.00000
     37      -9.6379      2.00000
     38      -9.6267      2.00000
     39      -9.5852      2.00000
     40      -9.5593      2.00000
     41      -9.3851      2.00000
     42      -9.2986      2.00000
     43      -9.2661      2.00000
     44      -9.2205      2.00000
     45      -8.7181      2.00000
     46      -8.7063      2.00000
     47      -8.5848      2.00000
     48      -8.5762      2.00000
     49      -8.4115      2.00000
     50      -8.3600      2.00000
     51      -8.3025      2.00000
     52      -8.2772      2.00000
     53      -8.2107      2.00000
     54      -8.1348      2.00000
     55      -8.1131      2.00000
     56      -7.9867      2.00000
     57      -7.5383      2.00000
     58      -7.5196      2.00000
     59      -7.4926      2.00000
     60      -7.4692      2.00000
     61      -7.3985      2.00000
     62      -7.3757      2.00000
     63      -7.3631      2.00000
     64      -7.3446      2.00000
     65      -7.0975      2.00000
     66      -7.0905      2.00000
     67      -7.0693      2.00000
     68      -7.0461      2.00000
     69      -6.7527      2.00000
     70      -6.6887      2.00000
     71      -6.6788      2.00000
     72      -6.6445      2.00000
     73      -6.5744      2.00000
     74      -6.5545      2.00000
     75      -6.4765      2.00000
     76      -6.4295      2.00000
     77      -6.3225      2.00000
     78      -6.3092      2.00000
     79      -6.2453      2.00000
     80      -6.2020      2.00000
     81      -5.9884      2.00000
     82      -5.9265      2.00000
     83      -5.8111      2.00000
     84      -5.7785      2.00000
     85      -5.6407      2.00000
     86      -5.6081      2.00000
     87      -5.5744      2.00000
     88      -5.5401      2.00000
     89      -5.5030      2.00000
     90      -5.4847      2.00000
     91      -5.4170      2.00000
     92      -5.3654      2.00000
     93      -5.2234      2.00000
     94      -5.1640      2.00000
     95      -5.1186      2.00000
     96      -5.1041      2.00000
     97      -4.8877      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7384      2.00000
    101      -4.6968      2.00000
    102      -4.6694      2.00000
    103      -4.6254      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5140      2.00000
    107      -4.4628      2.00000
    108      -4.4263      2.00000
    109      -4.2661      2.00000
    110      -4.2483      2.00000
    111      -4.2410      2.00000
    112      -4.2166      2.00000
    113      -4.1150      2.00000
    114      -4.0409      2.00000
    115      -4.0113      2.00000
    116      -3.8819      2.00000
    117      -3.3345      2.00000
    118      -3.1310      2.00000
    119      -2.9357      2.00000
    120      -2.8810      2.00000
    121      -2.8044      2.00000
    122      -2.7643      2.00000
    123      -2.6229      2.00000
    124      -2.5361      2.00000
    125      -2.4786      2.00000
    126      -2.4234      2.00000
    127      -2.3660      2.00000
    128      -2.3338      2.00000
    129      -2.2977      2.00000
    130      -2.2735      2.00000
    131      -2.2437      2.00000
    132      -2.2127      2.00000
    133      -2.1746      2.00000
    134      -2.1129      2.00000
    135      -2.0784      2.00000
    136      -2.0486      2.00000
    137      -2.0133      2.00000
    138      -1.9913      2.00000
    139      -1.9611      2.00000
    140      -1.9286      2.00000
    141      -1.8616      2.00000
    142      -1.8009      2.00000
    143      -1.7550      2.00000
    144      -1.7392      2.00000
    145      -1.4837      2.00000
    146      -1.4487      2.00000
    147      -1.3485      2.00000
    148      -1.2882      2.00000
    149      -1.2337      2.00000
    150      -1.1700      2.00000
    151      -1.1344      2.00000
    152      -1.1060      2.00000
    153      -0.9557      2.00082
    154      -0.8929      2.01170
    155      -0.8304      2.05810
    156      -0.7750      2.02755
    157       3.5955      0.00000
    158       3.6404      0.00000
    159       3.7019      0.00000
    160       3.7616      0.00000
    161       3.8258      0.00000
    162       3.8753      0.00000
    163       3.9049      0.00000
    164       3.9478      0.00000
    165       4.1307      0.00000
    166       4.2147      0.00000
    167       4.2622      0.00000
    168       4.3310      0.00000
    169       5.0679      0.00000
    170       5.4358      0.00000
    171       5.5035      0.00000
    172       5.7121      0.00000
    173       5.8471      0.00000
    174       5.9914      0.00000
    175       6.0467      0.00000
    176       6.1665      0.00000
    177       6.3456      0.00000
    178       6.3966      0.00000
    179       6.4616      0.00000
    180       6.6042      0.00000
    181       7.0558      0.00000
    182       7.1061      0.00000
    183       7.2681      0.00000
    184       7.3401      0.00000
    185       7.6647      0.00000
    186       7.7633      0.00000
    187       7.8534      0.00000
    188       7.9513      0.00000
    189       8.0366      0.00000
    190       8.0694      0.00000
    191       8.1403      0.00000
    192       8.2214      0.00000
    193       8.3417      0.00000
    194       8.3694      0.00000
    195       8.4284      0.00000
    196       8.4793      0.00000
    197       8.6128      0.00000
    198       8.6649      0.00000
    199       8.8269      0.00000
    200       8.9429      0.00000
    201       9.0521      0.00000
    202       9.1134      0.00000
    203       9.1691      0.00000
    204       9.2754      0.00000
    205       9.3044      0.00000
    206       9.4114      0.00000
    207       9.5110      0.00000
    208       9.5724      0.00000
    209       9.6616      0.00000
    210       9.7460      0.00000
    211       9.8145      0.00000
    212       9.8992      0.00000
    213       9.9866      0.00000
    214      10.0329      0.00000
    215      10.1087      0.00000
    216      10.1513      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0394      2.00000
      2     -22.0124      2.00000
      3     -21.9334      2.00000
      4     -21.9316      2.00000
      5     -21.9004      2.00000
      6     -21.8937      2.00000
      7     -21.8297      2.00000
      8     -21.8239      2.00000
      9     -21.8069      2.00000
     10     -21.7991      2.00000
     11     -21.7887      2.00000
     12     -21.7740      2.00000
     13     -20.0374      2.00000
     14     -20.0335      2.00000
     15     -20.0324      2.00000
     16     -20.0318      2.00000
     17     -19.8135      2.00000
     18     -19.7787      2.00000
     19     -19.6557      2.00000
     20     -19.6468      2.00000
     21     -19.6378      2.00000
     22     -19.6329      2.00000
     23     -19.5345      2.00000
     24     -19.5311      2.00000
     25     -19.4988      2.00000
     26     -19.4780      2.00000
     27     -19.4730      2.00000
     28     -19.4711      2.00000
     29     -14.4668      2.00000
     30     -14.4655      2.00000
     31     -14.4629      2.00000
     32     -14.4602      2.00000
     33      -9.8452      2.00000
     34      -9.7951      2.00000
     35      -9.7746      2.00000
     36      -9.7059      2.00000
     37      -9.6742      2.00000
     38      -9.6380      2.00000
     39      -9.5738      2.00000
     40      -9.5266      2.00000
     41      -9.4222      2.00000
     42      -9.2925      2.00000
     43      -9.2448      2.00000
     44      -9.2041      2.00000
     45      -8.7075      2.00000
     46      -8.6969      2.00000
     47      -8.5782      2.00000
     48      -8.5749      2.00000
     49      -8.4448      2.00000
     50      -8.4293      2.00000
     51      -8.2641      2.00000
     52      -8.2583      2.00000
     53      -8.2120      2.00000
     54      -8.1838      2.00000
     55      -8.0539      2.00000
     56      -7.9379      2.00000
     57      -7.5540      2.00000
     58      -7.5181      2.00000
     59      -7.4890      2.00000
     60      -7.4615      2.00000
     61      -7.4230      2.00000
     62      -7.3788      2.00000
     63      -7.3584      2.00000
     64      -7.3425      2.00000
     65      -7.1005      2.00000
     66      -7.0963      2.00000
     67      -7.0720      2.00000
     68      -7.0346      2.00000
     69      -6.7314      2.00000
     70      -6.6755      2.00000
     71      -6.6708      2.00000
     72      -6.6221      2.00000
     73      -6.5955      2.00000
     74      -6.5842      2.00000
     75      -6.4890      2.00000
     76      -6.4870      2.00000
     77      -6.3051      2.00000
     78      -6.3007      2.00000
     79      -6.2250      2.00000
     80      -6.2184      2.00000
     81      -6.0021      2.00000
     82      -5.9201      2.00000
     83      -5.7782      2.00000
     84      -5.7509      2.00000
     85      -5.6542      2.00000
     86      -5.5923      2.00000
     87      -5.5799      2.00000
     88      -5.5473      2.00000
     89      -5.5108      2.00000
     90      -5.4606      2.00000
     91      -5.4115      2.00000
     92      -5.3729      2.00000
     93      -5.2120      2.00000
     94      -5.1960      2.00000
     95      -5.0995      2.00000
     96      -5.0966      2.00000
     97      -4.8523      2.00000
     98      -4.8305      2.00000
     99      -4.7710      2.00000
    100      -4.7236      2.00000
    101      -4.6762      2.00000
    102      -4.6629      2.00000
    103      -4.6124      2.00000
    104      -4.5615      2.00000
    105      -4.5481      2.00000
    106      -4.5125      2.00000
    107      -4.4854      2.00000
    108      -4.4493      2.00000
    109      -4.2620      2.00000
    110      -4.2408      2.00000
    111      -4.2062      2.00000
    112      -4.2030      2.00000
    113      -4.1596      2.00000
    114      -4.0606      2.00000
    115      -4.0586      2.00000
    116      -4.0023      2.00000
    117      -3.4907      2.00000
    118      -3.2130      2.00000
    119      -3.0638      2.00000
    120      -2.9920      2.00000
    121      -2.6187      2.00000
    122      -2.6129      2.00000
    123      -2.5437      2.00000
    124      -2.5344      2.00000
    125      -2.4469      2.00000
    126      -2.4232      2.00000
    127      -2.4095      2.00000
    128      -2.3030      2.00000
    129      -2.3023      2.00000
    130      -2.2640      2.00000
    131      -2.2498      2.00000
    132      -2.1940      2.00000
    133      -2.1837      2.00000
    134      -2.1647      2.00000
    135      -2.1169      2.00000
    136      -2.1050      2.00000
    137      -2.0174      2.00000
    138      -2.0169      2.00000
    139      -1.9468      2.00000
    140      -1.9216      2.00000
    141      -1.8356      2.00000
    142      -1.8180      2.00000
    143      -1.7750      2.00000
    144      -1.7222      2.00000
    145      -1.4772      2.00000
    146      -1.4482      2.00000
    147      -1.2754      2.00000
    148      -1.2679      2.00000
    149      -1.1791      2.00000
    150      -1.1455      2.00000
    151      -1.0651      2.00000
    152      -1.0289      2.00001
    153      -1.0073      2.00005
    154      -0.8855      2.01503
    155      -0.8643      2.02838
    156      -0.8234      2.06372
    157       3.5484      0.00000
    158       3.5729      0.00000
    159       3.7213      0.00000
    160       3.7603      0.00000
    161       3.8019      0.00000
    162       3.8603      0.00000
    163       3.9232      0.00000
    164       3.9589      0.00000
    165       4.1967      0.00000
    166       4.2070      0.00000
    167       4.2896      0.00000
    168       4.3674      0.00000
    169       4.9106      0.00000
    170       5.3494      0.00000
    171       5.5834      0.00000
    172       5.7691      0.00000
    173       6.0289      0.00000
    174       6.1441      0.00000
    175       6.1576      0.00000
    176       6.3177      0.00000
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    178       6.4096      0.00000
    179       6.5739      0.00000
    180       6.7108      0.00000
    181       6.9488      0.00000
    182       6.9759      0.00000
    183       7.1230      0.00000
    184       7.1963      0.00000
    185       7.6627      0.00000
    186       7.6809      0.00000
    187       7.8115      0.00000
    188       7.9213      0.00000
    189       7.9344      0.00000
    190       8.0563      0.00000
    191       8.0913      0.00000
    192       8.1275      0.00000
    193       8.2223      0.00000
    194       8.2391      0.00000
    195       8.3935      0.00000
    196       8.5072      0.00000
    197       8.5405      0.00000
    198       8.6673      0.00000
    199       8.8143      0.00000
    200       8.8980      0.00000
    201       8.9013      0.00000
    202       9.0836      0.00000
    203       9.1814      0.00000
    204       9.2046      0.00000
    205       9.2531      0.00000
    206       9.4720      0.00000
    207       9.5547      0.00000
    208       9.6827      0.00000
    209       9.7500      0.00000
    210       9.8044      0.00000
    211       9.8846      0.00000
    212       9.9218      0.00000
    213       9.9910      0.00000
    214      10.0896      0.00000
    215      10.1246      0.00000
    216      10.2165      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0177      2.00000
      2     -21.9942      2.00000
      3     -21.9668      2.00000
      4     -21.9528      2.00000
      5     -21.8784      2.00000
      6     -21.8762      2.00000
      7     -21.8425      2.00000
      8     -21.8355      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7759      2.00000
     13     -20.0364      2.00000
     14     -20.0337      2.00000
     15     -20.0324      2.00000
     16     -20.0318      2.00000
     17     -19.7788      2.00000
     18     -19.7496      2.00000
     19     -19.7007      2.00000
     20     -19.6828      2.00000
     21     -19.6029      2.00000
     22     -19.6016      2.00000
     23     -19.5471      2.00000
     24     -19.5451      2.00000
     25     -19.5061      2.00000
     26     -19.5008      2.00000
     27     -19.4688      2.00000
     28     -19.4639      2.00000
     29     -14.4658      2.00000
     30     -14.4648      2.00000
     31     -14.4637      2.00000
     32     -14.4606      2.00000
     33      -9.8354      2.00000
     34      -9.8061      2.00000
     35      -9.7564      2.00000
     36      -9.7154      2.00000
     37      -9.6378      2.00000
     38      -9.6264      2.00000
     39      -9.5855      2.00000
     40      -9.5592      2.00000
     41      -9.3849      2.00000
     42      -9.2986      2.00000
     43      -9.2664      2.00000
     44      -9.2204      2.00000
     45      -8.7183      2.00000
     46      -8.7063      2.00000
     47      -8.5846      2.00000
     48      -8.5762      2.00000
     49      -8.4115      2.00000
     50      -8.3602      2.00000
     51      -8.3025      2.00000
     52      -8.2771      2.00000
     53      -8.2107      2.00000
     54      -8.1349      2.00000
     55      -8.1132      2.00000
     56      -7.9866      2.00000
     57      -7.5383      2.00000
     58      -7.5193      2.00000
     59      -7.4927      2.00000
     60      -7.4696      2.00000
     61      -7.3989      2.00000
     62      -7.3752      2.00000
     63      -7.3631      2.00000
     64      -7.3446      2.00000
     65      -7.0937      2.00000
     66      -7.0894      2.00000
     67      -7.0755      2.00000
     68      -7.0446      2.00000
     69      -6.7528      2.00000
     70      -6.6892      2.00000
     71      -6.6778      2.00000
     72      -6.6449      2.00000
     73      -6.5742      2.00000
     74      -6.5546      2.00000
     75      -6.4765      2.00000
     76      -6.4296      2.00000
     77      -6.3225      2.00000
     78      -6.3092      2.00000
     79      -6.2453      2.00000
     80      -6.2020      2.00000
     81      -5.9885      2.00000
     82      -5.9264      2.00000
     83      -5.8113      2.00000
     84      -5.7783      2.00000
     85      -5.6410      2.00000
     86      -5.6086      2.00000
     87      -5.5739      2.00000
     88      -5.5398      2.00000
     89      -5.5034      2.00000
     90      -5.4848      2.00000
     91      -5.4167      2.00000
     92      -5.3654      2.00000
     93      -5.2237      2.00000
     94      -5.1636      2.00000
     95      -5.1183      2.00000
     96      -5.1043      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7762      2.00000
    100      -4.7384      2.00000
    101      -4.6967      2.00000
    102      -4.6694      2.00000
    103      -4.6254      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5140      2.00000
    107      -4.4628      2.00000
    108      -4.4263      2.00000
    109      -4.2662      2.00000
    110      -4.2484      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1149      2.00000
    114      -4.0410      2.00000
    115      -4.0112      2.00000
    116      -3.8819      2.00000
    117      -3.3343      2.00000
    118      -3.1312      2.00000
    119      -2.9356      2.00000
    120      -2.8813      2.00000
    121      -2.8044      2.00000
    122      -2.7642      2.00000
    123      -2.6225      2.00000
    124      -2.5364      2.00000
    125      -2.4786      2.00000
    126      -2.4236      2.00000
    127      -2.3663      2.00000
    128      -2.3338      2.00000
    129      -2.2978      2.00000
    130      -2.2733      2.00000
    131      -2.2434      2.00000
    132      -2.2126      2.00000
    133      -2.1746      2.00000
    134      -2.1129      2.00000
    135      -2.0784      2.00000
    136      -2.0488      2.00000
    137      -2.0134      2.00000
    138      -1.9910      2.00000
    139      -1.9611      2.00000
    140      -1.9287      2.00000
    141      -1.8615      2.00000
    142      -1.8009      2.00000
    143      -1.7552      2.00000
    144      -1.7390      2.00000
    145      -1.4834      2.00000
    146      -1.4489      2.00000
    147      -1.3485      2.00000
    148      -1.2882      2.00000
    149      -1.2337      2.00000
    150      -1.1693      2.00000
    151      -1.1352      2.00000
    152      -1.1059      2.00000
    153      -0.9558      2.00081
    154      -0.8926      2.01183
    155      -0.8305      2.05803
    156      -0.7751      2.02771
    157       3.5955      0.00000
    158       3.6404      0.00000
    159       3.7020      0.00000
    160       3.7616      0.00000
    161       3.8257      0.00000
    162       3.8756      0.00000
    163       3.9048      0.00000
    164       3.9477      0.00000
    165       4.1305      0.00000
    166       4.2148      0.00000
    167       4.2624      0.00000
    168       4.3309      0.00000
    169       5.0680      0.00000
    170       5.4358      0.00000
    171       5.5033      0.00000
    172       5.7118      0.00000
    173       5.8475      0.00000
    174       5.9919      0.00000
    175       6.0464      0.00000
    176       6.1662      0.00000
    177       6.3457      0.00000
    178       6.3972      0.00000
    179       6.4608      0.00000
    180       6.6042      0.00000
    181       7.0562      0.00000
    182       7.1061      0.00000
    183       7.2681      0.00000
    184       7.3399      0.00000
    185       7.6649      0.00000
    186       7.7633      0.00000
    187       7.8530      0.00000
    188       7.9511      0.00000
    189       8.0363      0.00000
    190       8.0695      0.00000
    191       8.1406      0.00000
    192       8.2212      0.00000
    193       8.3416      0.00000
    194       8.3701      0.00000
    195       8.4285      0.00000
    196       8.4788      0.00000
    197       8.6130      0.00000
    198       8.6649      0.00000
    199       8.8273      0.00000
    200       8.9434      0.00000
    201       9.0520      0.00000
    202       9.1146      0.00000
    203       9.1675      0.00000
    204       9.2750      0.00000
    205       9.3039      0.00000
    206       9.4123      0.00000
    207       9.5101      0.00000
    208       9.5722      0.00000
    209       9.6618      0.00000
    210       9.7459      0.00000
    211       9.8143      0.00000
    212       9.8998      0.00000
    213       9.9864      0.00000
    214      10.0333      0.00000
    215      10.1087      0.00000
    216      10.1509      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0174      2.00000
      2     -21.9947      2.00000
      3     -21.9662      2.00000
      4     -21.9533      2.00000
      5     -21.8782      2.00000
      6     -21.8758      2.00000
      7     -21.8427      2.00000
      8     -21.8356      2.00000
      9     -21.8122      2.00000
     10     -21.8012      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0364      2.00000
     14     -20.0337      2.00000
     15     -20.0326      2.00000
     16     -20.0317      2.00000
     17     -19.7785      2.00000
     18     -19.7502      2.00000
     19     -19.7000      2.00000
     20     -19.6836      2.00000
     21     -19.6025      2.00000
     22     -19.6014      2.00000
     23     -19.5474      2.00000
     24     -19.5453      2.00000
     25     -19.5063      2.00000
     26     -19.5007      2.00000
     27     -19.4686      2.00000
     28     -19.4641      2.00000
     29     -14.4658      2.00000
     30     -14.4648      2.00000
     31     -14.4637      2.00000
     32     -14.4606      2.00000
     33      -9.8353      2.00000
     34      -9.8061      2.00000
     35      -9.7566      2.00000
     36      -9.7151      2.00000
     37      -9.6381      2.00000
     38      -9.6263      2.00000
     39      -9.5855      2.00000
     40      -9.5591      2.00000
     41      -9.3848      2.00000
     42      -9.2989      2.00000
     43      -9.2661      2.00000
     44      -9.2204      2.00000
     45      -8.7178      2.00000
     46      -8.7067      2.00000
     47      -8.5845      2.00000
     48      -8.5763      2.00000
     49      -8.4114      2.00000
     50      -8.3598      2.00000
     51      -8.3028      2.00000
     52      -8.2771      2.00000
     53      -8.2108      2.00000
     54      -8.1349      2.00000
     55      -8.1132      2.00000
     56      -7.9869      2.00000
     57      -7.5384      2.00000
     58      -7.5192      2.00000
     59      -7.4929      2.00000
     60      -7.4692      2.00000
     61      -7.3989      2.00000
     62      -7.3754      2.00000
     63      -7.3627      2.00000
     64      -7.3446      2.00000
     65      -7.0961      2.00000
     66      -7.0882      2.00000
     67      -7.0756      2.00000
     68      -7.0435      2.00000
     69      -6.7527      2.00000
     70      -6.6886      2.00000
     71      -6.6777      2.00000
     72      -6.6449      2.00000
     73      -6.5747      2.00000
     74      -6.5557      2.00000
     75      -6.4767      2.00000
     76      -6.4297      2.00000
     77      -6.3222      2.00000
     78      -6.3089      2.00000
     79      -6.2452      2.00000
     80      -6.2018      2.00000
     81      -5.9886      2.00000
     82      -5.9264      2.00000
     83      -5.8109      2.00000
     84      -5.7784      2.00000
     85      -5.6412      2.00000
     86      -5.6089      2.00000
     87      -5.5736      2.00000
     88      -5.5393      2.00000
     89      -5.5036      2.00000
     90      -5.4849      2.00000
     91      -5.4169      2.00000
     92      -5.3654      2.00000
     93      -5.2229      2.00000
     94      -5.1638      2.00000
     95      -5.1189      2.00000
     96      -5.1040      2.00000
     97      -4.8882      2.00000
     98      -4.8300      2.00000
     99      -4.7763      2.00000
    100      -4.7385      2.00000
    101      -4.6968      2.00000
    102      -4.6694      2.00000
    103      -4.6253      2.00000
    104      -4.6130      2.00000
    105      -4.5837      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4263      2.00000
    109      -4.2661      2.00000
    110      -4.2486      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1152      2.00000
    114      -4.0409      2.00000
    115      -4.0110      2.00000
    116      -3.8818      2.00000
    117      -3.3345      2.00000
    118      -3.1314      2.00000
    119      -2.9352      2.00000
    120      -2.8810      2.00000
    121      -2.8044      2.00000
    122      -2.7643      2.00000
    123      -2.6223      2.00000
    124      -2.5358      2.00000
    125      -2.4785      2.00000
    126      -2.4233      2.00000
    127      -2.3666      2.00000
    128      -2.3342      2.00000
    129      -2.2980      2.00000
    130      -2.2733      2.00000
    131      -2.2434      2.00000
    132      -2.2125      2.00000
    133      -2.1747      2.00000
    134      -2.1132      2.00000
    135      -2.0784      2.00000
    136      -2.0490      2.00000
    137      -2.0136      2.00000
    138      -1.9910      2.00000
    139      -1.9613      2.00000
    140      -1.9288      2.00000
    141      -1.8616      2.00000
    142      -1.8006      2.00000
    143      -1.7551      2.00000
    144      -1.7389      2.00000
    145      -1.4829      2.00000
    146      -1.4490      2.00000
    147      -1.3477      2.00000
    148      -1.2892      2.00000
    149      -1.2339      2.00000
    150      -1.1694      2.00000
    151      -1.1348      2.00000
    152      -1.1058      2.00000
    153      -0.9566      2.00078
    154      -0.8919      2.01212
    155      -0.8313      2.05739
    156      -0.7745      2.02581
    157       3.5954      0.00000
    158       3.6408      0.00000
    159       3.7013      0.00000
    160       3.7619      0.00000
    161       3.8256      0.00000
    162       3.8757      0.00000
    163       3.9049      0.00000
    164       3.9478      0.00000
    165       4.1305      0.00000
    166       4.2149      0.00000
    167       4.2623      0.00000
    168       4.3309      0.00000
    169       5.0680      0.00000
    170       5.4356      0.00000
    171       5.5033      0.00000
    172       5.7121      0.00000
    173       5.8476      0.00000
    174       5.9908      0.00000
    175       6.0472      0.00000
    176       6.1668      0.00000
    177       6.3457      0.00000
    178       6.3969      0.00000
    179       6.4611      0.00000
    180       6.6036      0.00000
    181       7.0561      0.00000
    182       7.1060      0.00000
    183       7.2684      0.00000
    184       7.3399      0.00000
    185       7.6645      0.00000
    186       7.7631      0.00000
    187       7.8534      0.00000
    188       7.9515      0.00000
    189       8.0366      0.00000
    190       8.0692      0.00000
    191       8.1406      0.00000
    192       8.2221      0.00000
    193       8.3414      0.00000
    194       8.3695      0.00000
    195       8.4291      0.00000
    196       8.4785      0.00000
    197       8.6132      0.00000
    198       8.6649      0.00000
    199       8.8269      0.00000
    200       8.9432      0.00000
    201       9.0506      0.00000
    202       9.1144      0.00000
    203       9.1676      0.00000
    204       9.2750      0.00000
    205       9.3047      0.00000
    206       9.4133      0.00000
    207       9.5096      0.00000
    208       9.5719      0.00000
    209       9.6621      0.00000
    210       9.7462      0.00000
    211       9.8147      0.00000
    212       9.8998      0.00000
    213       9.9857      0.00000
    214      10.0335      0.00000
    215      10.1086      0.00000
    216      10.1512      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.616   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.217   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.647   0.000   3.879
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.263  39.663 249.870

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.54: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.97989 -2965.25928 -3818.83627    -0.29124    -0.09092     0.37733
  Hartree  3196.35591  3661.06543  3275.18936    -0.03786    -0.05746     0.09490
  E(xc)   -1437.40085 -1435.00139 -1436.87730    -0.00114    -0.00009     0.00092
  Local   -3194.77542 -4499.95777 -3309.82604     0.25003     0.15174    -0.39510
  n-local  -948.36094  -979.40815  -965.24305    -0.00178    -0.00353     0.00223
  augment   313.69190   319.29732   317.86114     0.00178     0.00090    -0.00217
  Kinetic  5261.18095  5254.24944  5293.34417     0.12118    -0.00088    -0.11527
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.90540     0.17935     0.80574     0.04097    -0.00023    -0.03716
  in kB       1.89834     0.37603     1.68940     0.08591    -0.00049    -0.07790
  external pressure =        1.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.197E-03 -.384E-03 -.101E-02
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 -----------------------------------------------------------------------------------------------
   -.421E-01 -.104E+00 -.869E+02   -.266E-12 -.314E-12 0.167E-12   0.445E-01 0.105E+00 0.867E+02   -.908E-03 -.956E-03 0.327E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008241      0.000428      0.001924
      5.85174      4.41008      7.77832         0.008170     -0.000424      0.003182
      7.23227      0.58482      2.05292        -0.008404     -0.000593      0.002571
      1.49040      7.06570      7.77832         0.008092      0.001355      0.002182
      1.17849      1.78907      2.03720        -0.002342      0.006289      0.002094
      7.54419      5.86146      7.76259         0.002188     -0.006214      0.002894
      5.53982      2.03619      2.03720        -0.001903     -0.006531      0.002966
      3.18285      5.61433      7.76259         0.001967      0.006296      0.001781
      3.88750      5.58035      0.47905        -0.001671      0.001292     -0.001606
      4.83517      2.07017      6.20445         0.000536     -0.001218     -0.000978
      8.24884      5.89543      0.47905        -0.001369     -0.001270     -0.000730
      0.47384      1.75509      6.20445         0.000113      0.003627     -0.004247
      2.19921      7.04183      0.44383         0.002948     -0.000315     -0.001124
      6.52346      0.60869      6.16923        -0.003094      0.000025     -0.000353
      6.56055      4.43396      0.44383         0.002996      0.000449     -0.000282
      2.16213      3.21657      6.16923        -0.005175     -0.001930     -0.001072
      4.95944      4.93485      3.06032         0.002348     -0.004237     -0.005690
      3.76324      2.71567      8.78572        -0.002264      0.004366     -0.006626
      0.59810      6.54093      3.06032         0.001402      0.005193     -0.005785
      8.12457      1.10959      8.78572        -0.001727     -0.004416     -0.006397
      4.40000      4.87738      5.22096        -0.000302     -0.006247      0.002043
      4.32268      2.77314     10.94636         0.000062      0.006233      0.002394
      0.03866      6.59841      5.22096        -0.000196      0.006420      0.003319
      8.68401      1.05212     10.94636         0.000087     -0.006238      0.001614
      2.37244      2.12406      1.73943         0.014792     -0.016349     -0.014189
      6.35023      5.52646      7.46483        -0.014691      0.015652     -0.013700
      6.73378      1.70120      1.73943         0.014505      0.016422     -0.013632
      1.98889      5.94933      7.46483        -0.014172     -0.016388     -0.013997
      2.81168      6.04831      0.95156        -0.005586     -0.007310      0.013568
      5.91099      1.60222      6.67695         0.006299      0.007670      0.012521
      7.17302      5.42748      0.95156        -0.005326      0.007133      0.012919
      1.54966      2.22304      6.67695         0.009921     -0.005420      0.014353
      4.70718      4.30298      4.13649        -0.001012      0.013923      0.005658
      4.01549      3.34754      9.86189         0.000833     -0.014455      0.005438
      0.34584      7.17281      4.13649        -0.000609     -0.014669      0.004736
      8.37683      0.47772      9.86189         0.000824      0.014379      0.005347
      2.98832      1.39735      1.17067        -0.000995      0.002170      0.001013
      5.73435      6.25318      6.89606         0.001023     -0.002146      0.001051
      7.34966      2.42791      1.17067        -0.000990     -0.002243      0.001076
      1.37301      5.22261      6.89606         0.000873      0.002309      0.001057
      2.37727      5.57205      1.85315         0.000229      0.001098     -0.000520
      6.34540      2.07847      7.57855        -0.000421     -0.001159     -0.000730
      6.73861      5.90374      1.85315         0.000244     -0.001074     -0.000519
      1.98406      1.74679      7.57855        -0.000702      0.000911     -0.000906
      4.76269      3.19589      4.11436        -0.000086      0.001047     -0.001170
      3.95998      4.45464      9.83976         0.000189     -0.000969     -0.001258
      0.40136      0.62937      4.11436        -0.000236     -0.001023     -0.001401
      8.32132      7.02115      9.83976         0.000139      0.000945     -0.001285
      0.71609      4.85159      3.46300         0.004161      0.000505     -0.000438
      8.00658      2.79893      9.18840         0.000640     -0.002374      0.001410
      5.07743      6.62420      3.46300        -0.000866     -0.002320      0.001400
      3.64524      1.02633      9.18840         0.000796      0.002427      0.001421
      0.74117      3.15247      3.13074        -0.002986      0.008029      0.007823
      7.98150      4.49805      8.85614         0.002693     -0.007435      0.007712
      5.10251      0.67279      3.13074        -0.002820     -0.007563      0.007934
      3.62016      6.97773      8.85614         0.002834      0.007538      0.007812
      1.38574      3.72703      4.60455        -0.003569      0.004060     -0.007874
      7.33694      3.92350     10.32994         0.002704     -0.002730     -0.007037
      5.74708      0.09823      4.60455        -0.002573     -0.002445     -0.006729
      2.97560      7.55229     10.32994         0.002683      0.002685     -0.006933
      7.95018      4.68042      4.99747         0.005344     -0.003897      0.002221
      0.77249      2.97011     10.72287        -0.003658      0.003850     -0.001516
      3.58884      6.79537      4.99747         0.003655      0.003851     -0.001565
      5.13383      0.85515     10.72287        -0.003631     -0.003822     -0.001589
      8.13990      3.03149      5.17369        -0.043485      0.020991      0.000341
      0.59027      4.61903     10.89909         0.000673     -0.006816     -0.003861
      3.77106      0.79377      5.17369        -0.000396     -0.006757     -0.003767
      4.95161      6.85675     10.89909         0.000613      0.006767     -0.003882
      0.63090      3.88174      3.88237         0.019751      0.021219     -0.027228
      8.09177      3.76879      9.60776        -0.009316      0.005254     -0.001292
      4.99224      7.59405      3.88237         0.009244      0.005317     -0.001634
      3.73043      0.05648      9.60776        -0.009326     -0.005354     -0.001206
      8.04581      3.79255      4.47702         0.017351     -0.046591      0.024744
      0.67686      3.85797     10.20242         0.010633      0.004143      0.003546
      3.68447      0.03271      4.47702        -0.010721      0.004099      0.003628
      5.03820      7.61781     10.20242         0.010683     -0.004147      0.003156
      4.72373      3.82033      1.26521         0.000474      0.000511     -0.001732
      3.99894      3.83020      6.99060         0.000958     -0.000587     -0.001462
      0.36239      0.00493      1.26521         0.000594     -0.000562     -0.001588
      8.36028      7.64559      6.99060        -0.002401     -0.000644     -0.001319
 -----------------------------------------------------------------------------------
    total drift:                                0.001531      0.000613     -0.157556


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62175581 eV

  energy  without entropy=     -482.63896924  energy(sigma->0) =     -482.62749362

 d Force = 0.1765276E-03[-0.309E-03, 0.663E-03]  d Energy = 0.1618994E-03 0.146E-04
 d Force = 0.1276161E+00[ 0.129E+00, 0.127E+00]  d Ewald  = 0.1276232E+00-0.712E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  55/ 66
  Displacement:        1/  2
  Total:             109/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.91: real time    0.91
     LOOP+:  cpu time   34.66: real time   36.26


----------------------------------------- Iteration  111(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.84: real time    4.84
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.93: real time    4.94

 eigenvalue-minimisations  :  3912
 total energy-change (2. order) : 0.1036638E-04  (-0.4821183E-02)
 number of electron     312.0020671 magnetization 
 augmentation part       51.5872426 magnetization 

 Broyden mixing:
  rms(total) = 0.77936E-02    rms(broyden)= 0.77796E-02
  rms(prec ) = 0.86143E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.22135833
  -Hartree energ DENC   =    -10132.38200589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33218114
  PAW double counting   =     28141.71210021   -28902.85176264
  entropy T*S    EENTRO =         0.01726904
  eigenvalues    EBANDS =     -2544.61736761
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62174560 eV

  energy without entropy =     -482.63901464  energy(sigma->0) =     -482.62750195


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  111(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.34: real time    5.35
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.42: real time    5.44

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) :-0.1140486E-04  (-0.2728199E-04)
 number of electron     312.0020671 magnetization 
 augmentation part       51.5870739 magnetization 

 Broyden mixing:
  rms(total) = 0.45778E-02    rms(broyden)= 0.45763E-02
  rms(prec ) = 0.50511E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2156
  2.2156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.22135833
  -Hartree energ DENC   =    -10132.40727760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33367162
  PAW double counting   =     28141.88813783   -28903.02829521
  entropy T*S    EENTRO =         0.01726976
  eigenvalues    EBANDS =     -2544.59310355
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62175701 eV

  energy without entropy =     -482.63902677  energy(sigma->0) =     -482.62751360


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  111(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.27: real time    5.28
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.35: real time    5.37

 eigenvalue-minimisations  :  4440
 total energy-change (2. order) :-0.8073432E-05  (-0.4994062E-05)
 number of electron     312.0020671 magnetization 
 augmentation part       51.5870365 magnetization 

 Broyden mixing:
  rms(total) = 0.84149E-03    rms(broyden)= 0.84088E-03
  rms(prec ) = 0.10222E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6819
  1.0172  2.3465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.22135833
  -Hartree energ DENC   =    -10132.42413353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33433347
  PAW double counting   =     28142.02838500   -28903.16982564
  entropy T*S    EENTRO =         0.01727250
  eigenvalues    EBANDS =     -2544.57563702
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62176508 eV

  energy without entropy =     -482.63903758  energy(sigma->0) =     -482.62752258


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  111(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.48: real time    5.49
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.52: real time    5.54

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) :-0.6036466E-06  (-0.7597843E-06)
 number of electron     312.0020671 magnetization 
 augmentation part       51.5870365 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.22135833
  -Hartree energ DENC   =    -10132.42641425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33423762
  PAW double counting   =     28142.02007375   -28903.16129783
  entropy T*S    EENTRO =         0.01726793
  eigenvalues    EBANDS =     -2544.57347305
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62176568 eV

  energy without entropy =     -482.63903362  energy(sigma->0) =     -482.62752166


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8693
   2-  1s   -505.8701
   3-  1s   -505.8692
   4-  1s   -505.8689
   5-  1s   -506.0270
   6-  1s   -506.0276
   7-  1s   -506.0269
   8-  1s   -506.0267
   9-  1s   -506.0319
  10-  1s   -506.0333
  11-  1s   -506.0318
  12-  1s   -506.0272
  13-  1s   -506.1468
  14-  1s   -506.1484
  15-  1s   -506.1468
  16-  1s   -506.1445
  17-  1s   -505.9740
  18-  1s   -505.9740
  19-  1s   -505.9742
  20-  1s   -505.9739
  21-  1s   -505.9165
  22-  1s   -505.9163
  23-  1s   -505.9160
  24-  1s   -505.9163
  25-  1s   -267.2573
  26-  1s   -267.2578
  27-  1s   -267.2573
  28-  1s   -267.2570
  29-  1s   -267.3741
  30-  1s   -267.3754
  31-  1s   -267.3739
  32-  1s   -267.3708
  33-  1s   -267.2753
  34-  1s   -267.2751
  35-  1s   -267.2749
  36-  1s   -267.2750
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3182
  70-  1s   -378.3144
  71-  1s   -378.3146
  72-  1s   -378.3144
  73-  1s   -376.6134
  74-  1s   -376.6140
  75-  1s   -376.6142
  76-  1s   -376.6140
  77-  1s  -9518.5431  2s  -1151.9871  2p   -997.6374  3s   -123.5715  3p    -77.7689
     
  78-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5718  3p    -77.7692
     
  79-  1s  -9518.5431  2s  -1151.9871  2p   -997.6374  3s   -123.5716  3p    -77.7689
     
  80-  1s  -9518.5431  2s  -1151.9872  2p   -997.6375  3s   -123.5715  3p    -77.7689
     

 E-fermi :  -0.6831     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0692      2.00000
      2     -22.0255      2.00000
      3     -21.9413      2.00000
      4     -21.9392      2.00000
      5     -21.8682      2.00000
      6     -21.8676      2.00000
      7     -21.8351      2.00000
      8     -21.8231      2.00000
      9     -21.8086      2.00000
     10     -21.7901      2.00000
     11     -21.7844      2.00000
     12     -21.7673      2.00000
     13     -20.0412      2.00000
     14     -20.0341      2.00000
     15     -20.0314      2.00000
     16     -20.0302      2.00000
     17     -19.8454      2.00000
     18     -19.7946      2.00000
     19     -19.6581      2.00000
     20     -19.6536      2.00000
     21     -19.5992      2.00000
     22     -19.5809      2.00000
     23     -19.5561      2.00000
     24     -19.5425      2.00000
     25     -19.5183      2.00000
     26     -19.4684      2.00000
     27     -19.4674      2.00000
     28     -19.4651      2.00000
     29     -14.4713      2.00000
     30     -14.4687      2.00000
     31     -14.4629      2.00000
     32     -14.4612      2.00000
     33      -9.9367      2.00000
     34      -9.8825      2.00000
     35      -9.8636      2.00000
     36      -9.8051      2.00000
     37      -9.7415      2.00000
     38      -9.6708      2.00000
     39      -9.5967      2.00000
     40      -9.5912      2.00000
     41      -9.2700      2.00000
     42      -9.1523      2.00000
     43      -9.1301      2.00000
     44      -9.0391      2.00000
     45      -8.5983      2.00000
     46      -8.5967      2.00000
     47      -8.5917      2.00000
     48      -8.5707      2.00000
     49      -8.5226      2.00000
     50      -8.5216      2.00000
     51      -8.2618      2.00000
     52      -8.2451      2.00000
     53      -8.2318      2.00000
     54      -8.2246      2.00000
     55      -7.8152      2.00000
     56      -7.6454      2.00000
     57      -7.6278      2.00000
     58      -7.6089      2.00000
     59      -7.5383      2.00000
     60      -7.4433      2.00000
     61      -7.4297      2.00000
     62      -7.4199      2.00000
     63      -7.3520      2.00000
     64      -7.3359      2.00000
     65      -7.1555      2.00000
     66      -7.1390      2.00000
     67      -7.1306      2.00000
     68      -7.0502      2.00000
     69      -6.8057      2.00000
     70      -6.7697      2.00000
     71      -6.7390      2.00000
     72      -6.7287      2.00000
     73      -6.6525      2.00000
     74      -6.5492      2.00000
     75      -6.4862      2.00000
     76      -6.3977      2.00000
     77      -6.2658      2.00000
     78      -6.2068      2.00000
     79      -6.1101      2.00000
     80      -6.0829      2.00000
     81      -6.0536      2.00000
     82      -5.9079      2.00000
     83      -5.7575      2.00000
     84      -5.7161      2.00000
     85      -5.6816      2.00000
     86      -5.5979      2.00000
     87      -5.5751      2.00000
     88      -5.5550      2.00000
     89      -5.4951      2.00000
     90      -5.4483      2.00000
     91      -5.4179      2.00000
     92      -5.4025      2.00000
     93      -5.3017      2.00000
     94      -5.2342      2.00000
     95      -5.1432      2.00000
     96      -5.0661      2.00000
     97      -4.9867      2.00000
     98      -4.9595      2.00000
     99      -4.8248      2.00000
    100      -4.7698      2.00000
    101      -4.7549      2.00000
    102      -4.6331      2.00000
    103      -4.5852      2.00000
    104      -4.5693      2.00000
    105      -4.5182      2.00000
    106      -4.4820      2.00000
    107      -4.4393      2.00000
    108      -4.4191      2.00000
    109      -4.2605      2.00000
    110      -4.2431      2.00000
    111      -4.2037      2.00000
    112      -4.1356      2.00000
    113      -4.0994      2.00000
    114      -3.8960      2.00000
    115      -3.7722      2.00000
    116      -3.7672      2.00000
    117      -3.7464      2.00000
    118      -3.3497      2.00000
    119      -2.9819      2.00000
    120      -2.8442      2.00000
    121      -2.8104      2.00000
    122      -2.7217      2.00000
    123      -2.6720      2.00000
    124      -2.6621      2.00000
    125      -2.5899      2.00000
    126      -2.5052      2.00000
    127      -2.4763      2.00000
    128      -2.4437      2.00000
    129      -2.3612      2.00000
    130      -2.3130      2.00000
    131      -2.2922      2.00000
    132      -2.2894      2.00000
    133      -2.2026      2.00000
    134      -2.1681      2.00000
    135      -2.1076      2.00000
    136      -2.0872      2.00000
    137      -2.0759      2.00000
    138      -2.0559      2.00000
    139      -1.8705      2.00000
    140      -1.8646      2.00000
    141      -1.8264      2.00000
    142      -1.6530      2.00000
    143      -1.6411      2.00000
    144      -1.6301      2.00000
    145      -1.3521      2.00000
    146      -1.3060      2.00000
    147      -1.3052      2.00000
    148      -1.2420      2.00000
    149      -1.2405      2.00000
    150      -1.2134      2.00000
    151      -1.1643      2.00000
    152      -1.0569      2.00000
    153      -1.0266      2.00001
    154      -0.8156      2.06820
    155      -0.7466      1.87092
    156      -0.6968      1.23031
    157       3.5926      0.00000
    158       3.6314      0.00000
    159       3.6916      0.00000
    160       3.7630      0.00000
    161       3.7824      0.00000
    162       3.8889      0.00000
    163       4.0247      0.00000
    164       4.0735      0.00000
    165       4.1128      0.00000
    166       4.1257      0.00000
    167       4.2116      0.00000
    168       4.3917      0.00000
    169       4.6193      0.00000
    170       5.1041      0.00000
    171       5.7007      0.00000
    172       5.8610      0.00000
    173       6.0740      0.00000
    174       6.1391      0.00000
    175       6.3186      0.00000
    176       6.3980      0.00000
    177       6.5792      0.00000
    178       6.5967      0.00000
    179       6.7145      0.00000
    180       6.7669      0.00000
    181       6.8678      0.00000
    182       7.1123      0.00000
    183       7.1323      0.00000
    184       7.4115      0.00000
    185       7.4694      0.00000
    186       7.6089      0.00000
    187       7.7294      0.00000
    188       7.7435      0.00000
    189       7.8674      0.00000
    190       7.9219      0.00000
    191       8.0117      0.00000
    192       8.2314      0.00000
    193       8.2320      0.00000
    194       8.2646      0.00000
    195       8.3167      0.00000
    196       8.4372      0.00000
    197       8.5582      0.00000
    198       8.7081      0.00000
    199       8.7355      0.00000
    200       8.7649      0.00000
    201       8.9242      0.00000
    202       9.0855      0.00000
    203       9.2604      0.00000
    204       9.2742      0.00000
    205       9.2803      0.00000
    206       9.3800      0.00000
    207       9.4441      0.00000
    208       9.5960      0.00000
    209       9.7445      0.00000
    210       9.7471      0.00000
    211       9.7606      0.00000
    212       9.9043      0.00000
    213       9.9967      0.00000
    214      10.1732      0.00000
    215      10.1799      0.00000
    216      10.1921      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0430      2.00000
      2     -22.0044      2.00000
      3     -21.9825      2.00000
      4     -21.9599      2.00000
      5     -21.8560      2.00000
      6     -21.8537      2.00000
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     11     -21.7816      2.00000
     12     -21.7716      2.00000
     13     -20.0384      2.00000
     14     -20.0339      2.00000
     15     -20.0330      2.00000
     16     -20.0309      2.00000
     17     -19.8034      2.00000
     18     -19.7598      2.00000
     19     -19.7125      2.00000
     20     -19.6904      2.00000
     21     -19.5782      2.00000
     22     -19.5606      2.00000
     23     -19.5500      2.00000
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     27     -19.4733      2.00000
     28     -19.4719      2.00000
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     30     -14.4667      2.00000
     31     -14.4643      2.00000
     32     -14.4628      2.00000
     33      -9.9205      2.00000
     34      -9.8906      2.00000
     35      -9.8382      2.00000
     36      -9.8095      2.00000
     37      -9.7192      2.00000
     38      -9.6565      2.00000
     39      -9.6425      2.00000
     40      -9.6177      2.00000
     41      -9.2391      2.00000
     42      -9.1814      2.00000
     43      -9.0573      2.00000
     44      -9.0246      2.00000
     45      -8.6120      2.00000
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     48      -8.5780      2.00000
     49      -8.4773      2.00000
     50      -8.4169      2.00000
     51      -8.2999      2.00000
     52      -8.2589      2.00000
     53      -8.2433      2.00000
     54      -8.1906      2.00000
     55      -8.1111      2.00000
     56      -7.9645      2.00000
     57      -7.5919      2.00000
     58      -7.5280      2.00000
     59      -7.4517      2.00000
     60      -7.4189      2.00000
     61      -7.4180      2.00000
     62      -7.3910      2.00000
     63      -7.3870      2.00000
     64      -7.3546      2.00000
     65      -7.1463      2.00000
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     67      -7.0811      2.00000
     68      -7.0594      2.00000
     69      -6.7836      2.00000
     70      -6.7297      2.00000
     71      -6.6839      2.00000
     72      -6.6356      2.00000
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     75      -6.4225      2.00000
     76      -6.3954      2.00000
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     93      -5.1950      2.00000
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    116      -3.9782      2.00000
    117      -3.6304      2.00000
    118      -3.2884      2.00000
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    120      -3.1069      2.00000
    121      -2.6444      2.00000
    122      -2.6420      2.00000
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    125      -2.4777      2.00000
    126      -2.4316      2.00000
    127      -2.3996      2.00000
    128      -2.3955      2.00000
    129      -2.3095      2.00000
    130      -2.2702      2.00000
    131      -2.2413      2.00000
    132      -2.2003      2.00000
    133      -2.1935      2.00000
    134      -2.1640      2.00000
    135      -2.1443      2.00000
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    139      -1.9754      2.00000
    140      -1.8602      2.00000
    141      -1.8549      2.00000
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    143      -1.6653      2.00000
    144      -1.6589      2.00000
    145      -1.3637      2.00000
    146      -1.2936      2.00000
    147      -1.2851      2.00000
    148      -1.2703      2.00000
    149      -1.1880      2.00000
    150      -1.1786      2.00000
    151      -1.0909      2.00000
    152      -1.0398      2.00001
    153      -0.9920      2.00011
    154      -0.9052      2.00733
    155      -0.8502      2.03964
    156      -0.8213      2.06476
    157       3.6025      0.00000
    158       3.6734      0.00000
    159       3.7486      0.00000
    160       3.8152      0.00000
    161       3.8480      0.00000
    162       3.8715      0.00000
    163       3.9511      0.00000
    164       3.9863      0.00000
    165       4.0917      0.00000
    166       4.1527      0.00000
    167       4.2194      0.00000
    168       4.3334      0.00000
    169       4.8232      0.00000
    170       5.2864      0.00000
    171       5.2945      0.00000
    172       5.6492      0.00000
    173       6.0300      0.00000
    174       6.0917      0.00000
    175       6.2614      0.00000
    176       6.3018      0.00000
    177       6.5862      0.00000
    178       6.6038      0.00000
    179       6.7458      0.00000
    180       6.8538      0.00000
    181       6.9321      0.00000
    182       7.0511      0.00000
    183       7.1394      0.00000
    184       7.2958      0.00000
    185       7.4433      0.00000
    186       7.5853      0.00000
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    188       7.8733      0.00000
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    198       8.7011      0.00000
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    200       8.9024      0.00000
    201       9.0012      0.00000
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    203       9.1624      0.00000
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    206       9.2970      0.00000
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    211       9.9638      0.00000
    212      10.0210      0.00000
    213      10.0673      0.00000
    214      10.0991      0.00000
    215      10.1429      0.00000
    216      10.1588      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0385      2.00000
      2     -22.0113      2.00000
      3     -21.9323      2.00000
      4     -21.9304      2.00000
      5     -21.9005      2.00000
      6     -21.8935      2.00000
      7     -21.8296      2.00000
      8     -21.8238      2.00000
      9     -21.8069      2.00000
     10     -21.7992      2.00000
     11     -21.7889      2.00000
     12     -21.7740      2.00000
     13     -20.0362      2.00000
     14     -20.0325      2.00000
     15     -20.0318      2.00000
     16     -20.0305      2.00000
     17     -19.8127      2.00000
     18     -19.7777      2.00000
     19     -19.6552      2.00000
     20     -19.6458      2.00000
     21     -19.6372      2.00000
     22     -19.6326      2.00000
     23     -19.5343      2.00000
     24     -19.5309      2.00000
     25     -19.4988      2.00000
     26     -19.4781      2.00000
     27     -19.4732      2.00000
     28     -19.4711      2.00000
     29     -14.4695      2.00000
     30     -14.4667      2.00000
     31     -14.4642      2.00000
     32     -14.4628      2.00000
     33      -9.8445      2.00000
     34      -9.7943      2.00000
     35      -9.7739      2.00000
     36      -9.7052      2.00000
     37      -9.6742      2.00000
     38      -9.6377      2.00000
     39      -9.5736      2.00000
     40      -9.5263      2.00000
     41      -9.4219      2.00000
     42      -9.2922      2.00000
     43      -9.2449      2.00000
     44      -9.2041      2.00000
     45      -8.7072      2.00000
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     47      -8.5780      2.00000
     48      -8.5746      2.00000
     49      -8.4446      2.00000
     50      -8.4289      2.00000
     51      -8.2640      2.00000
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     53      -8.2118      2.00000
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     55      -8.0539      2.00000
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     59      -7.4890      2.00000
     60      -7.4625      2.00000
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     63      -7.3590      2.00000
     64      -7.3426      2.00000
     65      -7.1041      2.00000
     66      -7.1010      2.00000
     67      -7.0760      2.00000
     68      -7.0387      2.00000
     69      -6.7310      2.00000
     70      -6.6749      2.00000
     71      -6.6705      2.00000
     72      -6.6217      2.00000
     73      -6.5950      2.00000
     74      -6.5832      2.00000
     75      -6.4890      2.00000
     76      -6.4867      2.00000
     77      -6.3050      2.00000
     78      -6.3007      2.00000
     79      -6.2249      2.00000
     80      -6.2185      2.00000
     81      -6.0020      2.00000
     82      -5.9201      2.00000
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     84      -5.7514      2.00000
     85      -5.6540      2.00000
     86      -5.5919      2.00000
     87      -5.5795      2.00000
     88      -5.5469      2.00000
     89      -5.5107      2.00000
     90      -5.4609      2.00000
     91      -5.4117      2.00000
     92      -5.3730      2.00000
     93      -5.2126      2.00000
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     95      -5.1002      2.00000
     96      -5.0976      2.00000
     97      -4.8520      2.00000
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    153      -1.0063      2.00005
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    157       3.5485      0.00000
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    190       8.0558      0.00000
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    213       9.9909      0.00000
    214      10.0895      0.00000
    215      10.1241      0.00000
    216      10.2174      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0168      2.00000
      2     -21.9931      2.00000
      3     -21.9658      2.00000
      4     -21.9516      2.00000
      5     -21.8783      2.00000
      6     -21.8760      2.00000
      7     -21.8424      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7852      2.00000
     12     -21.7759      2.00000
     13     -20.0350      2.00000
     14     -20.0330      2.00000
     15     -20.0319      2.00000
     16     -20.0305      2.00000
     17     -19.7780      2.00000
     18     -19.7487      2.00000
     19     -19.6998      2.00000
     20     -19.6818      2.00000
     21     -19.6027      2.00000
     22     -19.6014      2.00000
     23     -19.5470      2.00000
     24     -19.5450      2.00000
     25     -19.5061      2.00000
     26     -19.5009      2.00000
     27     -19.4688      2.00000
     28     -19.4639      2.00000
     29     -14.4688      2.00000
     30     -14.4657      2.00000
     31     -14.4646      2.00000
     32     -14.4636      2.00000
     33      -9.8347      2.00000
     34      -9.8052      2.00000
     35      -9.7556      2.00000
     36      -9.7146      2.00000
     37      -9.6377      2.00000
     38      -9.6262      2.00000
     39      -9.5853      2.00000
     40      -9.5590      2.00000
     41      -9.3846      2.00000
     42      -9.2986      2.00000
     43      -9.2662      2.00000
     44      -9.2203      2.00000
     45      -8.7179      2.00000
     46      -8.7061      2.00000
     47      -8.5845      2.00000
     48      -8.5760      2.00000
     49      -8.4112      2.00000
     50      -8.3596      2.00000
     51      -8.3023      2.00000
     52      -8.2769      2.00000
     53      -8.2106      2.00000
     54      -8.1349      2.00000
     55      -8.1132      2.00000
     56      -7.9868      2.00000
     57      -7.5386      2.00000
     58      -7.5193      2.00000
     59      -7.4932      2.00000
     60      -7.4695      2.00000
     61      -7.3990      2.00000
     62      -7.3757      2.00000
     63      -7.3634      2.00000
     64      -7.3452      2.00000
     65      -7.0984      2.00000
     66      -7.0959      2.00000
     67      -7.0763      2.00000
     68      -7.0490      2.00000
     69      -6.7522      2.00000
     70      -6.6882      2.00000
     71      -6.6775      2.00000
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     75      -6.4764      2.00000
     76      -6.4296      2.00000
     77      -6.3225      2.00000
     78      -6.3091      2.00000
     79      -6.2449      2.00000
     80      -6.2018      2.00000
     81      -5.9885      2.00000
     82      -5.9262      2.00000
     83      -5.8112      2.00000
     84      -5.7787      2.00000
     85      -5.6411      2.00000
     86      -5.6084      2.00000
     87      -5.5735      2.00000
     88      -5.5395      2.00000
     89      -5.5030      2.00000
     90      -5.4850      2.00000
     91      -5.4172      2.00000
     92      -5.3655      2.00000
     93      -5.2241      2.00000
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     95      -5.1193      2.00000
     96      -5.1048      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7762      2.00000
    100      -4.7384      2.00000
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    156      -0.7746      2.02783
    157       3.5956      0.00000
    158       3.6406      0.00000
    159       3.7022      0.00000
    160       3.7617      0.00000
    161       3.8257      0.00000
    162       3.8757      0.00000
    163       3.9050      0.00000
    164       3.9477      0.00000
    165       4.1304      0.00000
    166       4.2147      0.00000
    167       4.2624      0.00000
    168       4.3308      0.00000
    169       5.0679      0.00000
    170       5.4353      0.00000
    171       5.5028      0.00000
    172       5.7116      0.00000
    173       5.8471      0.00000
    174       5.9913      0.00000
    175       6.0464      0.00000
    176       6.1661      0.00000
    177       6.3456      0.00000
    178       6.3964      0.00000
    179       6.4607      0.00000
    180       6.6030      0.00000
    181       7.0558      0.00000
    182       7.1060      0.00000
    183       7.2682      0.00000
    184       7.3400      0.00000
    185       7.6650      0.00000
    186       7.7634      0.00000
    187       7.8534      0.00000
    188       7.9518      0.00000
    189       8.0368      0.00000
    190       8.0684      0.00000
    191       8.1395      0.00000
    192       8.2208      0.00000
    193       8.3407      0.00000
    194       8.3691      0.00000
    195       8.4291      0.00000
    196       8.4790      0.00000
    197       8.6127      0.00000
    198       8.6649      0.00000
    199       8.8271      0.00000
    200       8.9432      0.00000
    201       9.0523      0.00000
    202       9.1132      0.00000
    203       9.1678      0.00000
    204       9.2745      0.00000
    205       9.3042      0.00000
    206       9.4118      0.00000
    207       9.5103      0.00000
    208       9.5719      0.00000
    209       9.6626      0.00000
    210       9.7455      0.00000
    211       9.8142      0.00000
    212       9.8995      0.00000
    213       9.9863      0.00000
    214      10.0332      0.00000
    215      10.1088      0.00000
    216      10.1511      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0430      2.00000
      2     -22.0044      2.00000
      3     -21.9825      2.00000
      4     -21.9599      2.00000
      5     -21.8560      2.00000
      6     -21.8537      2.00000
      7     -21.8359      2.00000
      8     -21.8295      2.00000
      9     -21.8070      2.00000
     10     -21.7997      2.00000
     11     -21.7816      2.00000
     12     -21.7716      2.00000
     13     -20.0384      2.00000
     14     -20.0339      2.00000
     15     -20.0329      2.00000
     16     -20.0309      2.00000
     17     -19.8034      2.00000
     18     -19.7598      2.00000
     19     -19.7125      2.00000
     20     -19.6904      2.00000
     21     -19.5782      2.00000
     22     -19.5606      2.00000
     23     -19.5500      2.00000
     24     -19.5418      2.00000
     25     -19.5153      2.00000
     26     -19.4889      2.00000
     27     -19.4733      2.00000
     28     -19.4719      2.00000
     29     -14.4696      2.00000
     30     -14.4667      2.00000
     31     -14.4644      2.00000
     32     -14.4628      2.00000
     33      -9.9205      2.00000
     34      -9.8906      2.00000
     35      -9.8382      2.00000
     36      -9.8095      2.00000
     37      -9.7192      2.00000
     38      -9.6564      2.00000
     39      -9.6426      2.00000
     40      -9.6177      2.00000
     41      -9.2391      2.00000
     42      -9.1814      2.00000
     43      -9.0572      2.00000
     44      -9.0246      2.00000
     45      -8.6121      2.00000
     46      -8.6027      2.00000
     47      -8.5881      2.00000
     48      -8.5781      2.00000
     49      -8.4772      2.00000
     50      -8.4171      2.00000
     51      -8.3000      2.00000
     52      -8.2589      2.00000
     53      -8.2433      2.00000
     54      -8.1905      2.00000
     55      -8.1110      2.00000
     56      -7.9645      2.00000
     57      -7.5921      2.00000
     58      -7.5277      2.00000
     59      -7.4516      2.00000
     60      -7.4190      2.00000
     61      -7.4184      2.00000
     62      -7.3911      2.00000
     63      -7.3868      2.00000
     64      -7.3546      2.00000
     65      -7.1448      2.00000
     66      -7.1324      2.00000
     67      -7.0822      2.00000
     68      -7.0584      2.00000
     69      -6.7835      2.00000
     70      -6.7303      2.00000
     71      -6.6833      2.00000
     72      -6.6358      2.00000
     73      -6.5884      2.00000
     74      -6.5630      2.00000
     75      -6.4221      2.00000
     76      -6.3957      2.00000
     77      -6.3058      2.00000
     78      -6.2466      2.00000
     79      -6.2125      2.00000
     80      -6.1387      2.00000
     81      -5.9828      2.00000
     82      -5.8486      2.00000
     83      -5.8425      2.00000
     84      -5.7272      2.00000
     85      -5.6906      2.00000
     86      -5.6156      2.00000
     87      -5.5824      2.00000
     88      -5.5564      2.00000
     89      -5.5081      2.00000
     90      -5.4914      2.00000
     91      -5.4290      2.00000
     92      -5.4173      2.00000
     93      -5.1950      2.00000
     94      -5.1616      2.00000
     95      -5.1485      2.00000
     96      -5.0748      2.00000
     97      -4.8650      2.00000
     98      -4.8111      2.00000
     99      -4.7858      2.00000
    100      -4.6900      2.00000
    101      -4.6793      2.00000
    102      -4.6264      2.00000
    103      -4.6243      2.00000
    104      -4.5685      2.00000
    105      -4.5651      2.00000
    106      -4.5115      2.00000
    107      -4.4949      2.00000
    108      -4.4375      2.00000
    109      -4.2506      2.00000
    110      -4.2289      2.00000
    111      -4.1594      2.00000
    112      -4.1437      2.00000
    113      -4.1037      2.00000
    114      -4.0448      2.00000
    115      -4.0238      2.00000
    116      -3.9784      2.00000
    117      -3.6303      2.00000
    118      -3.2885      2.00000
    119      -3.2715      2.00000
    120      -3.1068      2.00000
    121      -2.6445      2.00000
    122      -2.6419      2.00000
    123      -2.5919      2.00000
    124      -2.5394      2.00000
    125      -2.4780      2.00000
    126      -2.4316      2.00000
    127      -2.3994      2.00000
    128      -2.3956      2.00000
    129      -2.3096      2.00000
    130      -2.2701      2.00000
    131      -2.2413      2.00000
    132      -2.2004      2.00000
    133      -2.1934      2.00000
    134      -2.1640      2.00000
    135      -2.1445      2.00000
    136      -2.1196      2.00000
    137      -2.0769      2.00000
    138      -2.0132      2.00000
    139      -1.9755      2.00000
    140      -1.8601      2.00000
    141      -1.8550      2.00000
    142      -1.7256      2.00000
    143      -1.6652      2.00000
    144      -1.6591      2.00000
    145      -1.3638      2.00000
    146      -1.2935      2.00000
    147      -1.2849      2.00000
    148      -1.2702      2.00000
    149      -1.1879      2.00000
    150      -1.1791      2.00000
    151      -1.0912      2.00000
    152      -1.0397      2.00001
    153      -0.9917      2.00011
    154      -0.9052      2.00734
    155      -0.8503      2.03955
    156      -0.8213      2.06477
    157       3.6025      0.00000
    158       3.6734      0.00000
    159       3.7485      0.00000
    160       3.8153      0.00000
    161       3.8479      0.00000
    162       3.8715      0.00000
    163       3.9511      0.00000
    164       3.9863      0.00000
    165       4.0917      0.00000
    166       4.1527      0.00000
    167       4.2195      0.00000
    168       4.3334      0.00000
    169       4.8232      0.00000
    170       5.2864      0.00000
    171       5.2946      0.00000
    172       5.6490      0.00000
    173       6.0294      0.00000
    174       6.0920      0.00000
    175       6.2620      0.00000
    176       6.3020      0.00000
    177       6.5861      0.00000
    178       6.6032      0.00000
    179       6.7455      0.00000
    180       6.8538      0.00000
    181       6.9323      0.00000
    182       7.0517      0.00000
    183       7.1397      0.00000
    184       7.2956      0.00000
    185       7.4430      0.00000
    186       7.5848      0.00000
    187       7.6264      0.00000
    188       7.8728      0.00000
    189       7.9660      0.00000
    190       7.9943      0.00000
    191       8.1631      0.00000
    192       8.1971      0.00000
    193       8.3444      0.00000
    194       8.4212      0.00000
    195       8.4647      0.00000
    196       8.5284      0.00000
    197       8.6284      0.00000
    198       8.7017      0.00000
    199       8.7918      0.00000
    200       8.9021      0.00000
    201       9.0019      0.00000
    202       9.1240      0.00000
    203       9.1616      0.00000
    204       9.2220      0.00000
    205       9.2477      0.00000
    206       9.2976      0.00000
    207       9.3237      0.00000
    208       9.5390      0.00000
    209       9.6532      0.00000
    210       9.7177      0.00000
    211       9.9640      0.00000
    212      10.0207      0.00000
    213      10.0675      0.00000
    214      10.0992      0.00000
    215      10.1428      0.00000
    216      10.1589      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0165      2.00000
      2     -21.9936      2.00000
      3     -21.9652      2.00000
      4     -21.9521      2.00000
      5     -21.8782      2.00000
      6     -21.8757      2.00000
      7     -21.8426      2.00000
      8     -21.8355      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7759      2.00000
     13     -20.0351      2.00000
     14     -20.0327      2.00000
     15     -20.0320      2.00000
     16     -20.0306      2.00000
     17     -19.7776      2.00000
     18     -19.7492      2.00000
     19     -19.6992      2.00000
     20     -19.6825      2.00000
     21     -19.6023      2.00000
     22     -19.6012      2.00000
     23     -19.5472      2.00000
     24     -19.5451      2.00000
     25     -19.5063      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4640      2.00000
     29     -14.4688      2.00000
     30     -14.4657      2.00000
     31     -14.4646      2.00000
     32     -14.4636      2.00000
     33      -9.8345      2.00000
     34      -9.8054      2.00000
     35      -9.7557      2.00000
     36      -9.7145      2.00000
     37      -9.6379      2.00000
     38      -9.6261      2.00000
     39      -9.5853      2.00000
     40      -9.5589      2.00000
     41      -9.3845      2.00000
     42      -9.2989      2.00000
     43      -9.2660      2.00000
     44      -9.2204      2.00000
     45      -8.7177      2.00000
     46      -8.7063      2.00000
     47      -8.5843      2.00000
     48      -8.5762      2.00000
     49      -8.4110      2.00000
     50      -8.3597      2.00000
     51      -8.3025      2.00000
     52      -8.2769      2.00000
     53      -8.2106      2.00000
     54      -8.1347      2.00000
     55      -8.1134      2.00000
     56      -7.9869      2.00000
     57      -7.5388      2.00000
     58      -7.5190      2.00000
     59      -7.4929      2.00000
     60      -7.4701      2.00000
     61      -7.3989      2.00000
     62      -7.3757      2.00000
     63      -7.3632      2.00000
     64      -7.3449      2.00000
     65      -7.0979      2.00000
     66      -7.0913      2.00000
     67      -7.0826      2.00000
     68      -7.0480      2.00000
     69      -6.7520      2.00000
     70      -6.6883      2.00000
     71      -6.6765      2.00000
     72      -6.6447      2.00000
     73      -6.5743      2.00000
     74      -6.5546      2.00000
     75      -6.4768      2.00000
     76      -6.4298      2.00000
     77      -6.3223      2.00000
     78      -6.3088      2.00000
     79      -6.2449      2.00000
     80      -6.2016      2.00000
     81      -5.9884      2.00000
     82      -5.9263      2.00000
     83      -5.8110      2.00000
     84      -5.7785      2.00000
     85      -5.6414      2.00000
     86      -5.6087      2.00000
     87      -5.5731      2.00000
     88      -5.5390      2.00000
     89      -5.5036      2.00000
     90      -5.4849      2.00000
     91      -5.4171      2.00000
     92      -5.3655      2.00000
     93      -5.2241      2.00000
     94      -5.1642      2.00000
     95      -5.1193      2.00000
     96      -5.1052      2.00000
     97      -4.8885      2.00000
     98      -4.8298      2.00000
     99      -4.7761      2.00000
    100      -4.7385      2.00000
    101      -4.6966      2.00000
    102      -4.6693      2.00000
    103      -4.6251      2.00000
    104      -4.6129      2.00000
    105      -4.5835      2.00000
    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4261      2.00000
    109      -4.2659      2.00000
    110      -4.2483      2.00000
    111      -4.2408      2.00000
    112      -4.2165      2.00000
    113      -4.1153      2.00000
    114      -4.0409      2.00000
    115      -4.0112      2.00000
    116      -3.8817      2.00000
    117      -3.3344      2.00000
    118      -3.1310      2.00000
    119      -2.9349      2.00000
    120      -2.8808      2.00000
    121      -2.8041      2.00000
    122      -2.7637      2.00000
    123      -2.6218      2.00000
    124      -2.5355      2.00000
    125      -2.4781      2.00000
    126      -2.4230      2.00000
    127      -2.3660      2.00000
    128      -2.3337      2.00000
    129      -2.2976      2.00000
    130      -2.2729      2.00000
    131      -2.2431      2.00000
    132      -2.2121      2.00000
    133      -2.1745      2.00000
    134      -2.1129      2.00000
    135      -2.0782      2.00000
    136      -2.0486      2.00000
    137      -2.0133      2.00000
    138      -1.9906      2.00000
    139      -1.9609      2.00000
    140      -1.9285      2.00000
    141      -1.8612      2.00000
    142      -1.7999      2.00000
    143      -1.7548      2.00000
    144      -1.7384      2.00000
    145      -1.4815      2.00000
    146      -1.4478      2.00000
    147      -1.3469      2.00000
    148      -1.2882      2.00000
    149      -1.2334      2.00000
    150      -1.1683      2.00000
    151      -1.1338      2.00000
    152      -1.1045      2.00000
    153      -0.9557      2.00079
    154      -0.8908      2.01233
    155      -0.8303      2.05775
    156      -0.7740      2.02607
    157       3.5956      0.00000
    158       3.6410      0.00000
    159       3.7015      0.00000
    160       3.7620      0.00000
    161       3.8257      0.00000
    162       3.8758      0.00000
    163       3.9050      0.00000
    164       3.9478      0.00000
    165       4.1305      0.00000
    166       4.2148      0.00000
    167       4.2621      0.00000
    168       4.3309      0.00000
    169       5.0679      0.00000
    170       5.4350      0.00000
    171       5.5030      0.00000
    172       5.7119      0.00000
    173       5.8473      0.00000
    174       5.9905      0.00000
    175       6.0468      0.00000
    176       6.1657      0.00000
    177       6.3454      0.00000
    178       6.3969      0.00000
    179       6.4605      0.00000
    180       6.6033      0.00000
    181       7.0562      0.00000
    182       7.1061      0.00000
    183       7.2681      0.00000
    184       7.3399      0.00000
    185       7.6649      0.00000
    186       7.7633      0.00000
    187       7.8531      0.00000
    188       7.9512      0.00000
    189       8.0367      0.00000
    190       8.0692      0.00000
    191       8.1405      0.00000
    192       8.2207      0.00000
    193       8.3409      0.00000
    194       8.3691      0.00000
    195       8.4289      0.00000
    196       8.4787      0.00000
    197       8.6131      0.00000
    198       8.6654      0.00000
    199       8.8265      0.00000
    200       8.9437      0.00000
    201       9.0510      0.00000
    202       9.1148      0.00000
    203       9.1666      0.00000
    204       9.2749      0.00000
    205       9.3032      0.00000
    206       9.4130      0.00000
    207       9.5099      0.00000
    208       9.5717      0.00000
    209       9.6618      0.00000
    210       9.7461      0.00000
    211       9.8149      0.00000
    212       9.8998      0.00000
    213       9.9862      0.00000
    214      10.0335      0.00000
    215      10.1083      0.00000
    216      10.1505      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0385      2.00000
      2     -22.0113      2.00000
      3     -21.9322      2.00000
      4     -21.9305      2.00000
      5     -21.9005      2.00000
      6     -21.8936      2.00000
      7     -21.8296      2.00000
      8     -21.8238      2.00000
      9     -21.8068      2.00000
     10     -21.7993      2.00000
     11     -21.7889      2.00000
     12     -21.7740      2.00000
     13     -20.0361      2.00000
     14     -20.0328      2.00000
     15     -20.0318      2.00000
     16     -20.0304      2.00000
     17     -19.8127      2.00000
     18     -19.7777      2.00000
     19     -19.6552      2.00000
     20     -19.6459      2.00000
     21     -19.6372      2.00000
     22     -19.6325      2.00000
     23     -19.5344      2.00000
     24     -19.5309      2.00000
     25     -19.4987      2.00000
     26     -19.4781      2.00000
     27     -19.4732      2.00000
     28     -19.4712      2.00000
     29     -14.4695      2.00000
     30     -14.4667      2.00000
     31     -14.4641      2.00000
     32     -14.4629      2.00000
     33      -9.8450      2.00000
     34      -9.7940      2.00000
     35      -9.7731      2.00000
     36      -9.7059      2.00000
     37      -9.6741      2.00000
     38      -9.6378      2.00000
     39      -9.5733      2.00000
     40      -9.5264      2.00000
     41      -9.4222      2.00000
     42      -9.2919      2.00000
     43      -9.2448      2.00000
     44      -9.2042      2.00000
     45      -8.7071      2.00000
     46      -8.6967      2.00000
     47      -8.5780      2.00000
     48      -8.5748      2.00000
     49      -8.4446      2.00000
     50      -8.4288      2.00000
     51      -8.2642      2.00000
     52      -8.2582      2.00000
     53      -8.2117      2.00000
     54      -8.1837      2.00000
     55      -8.0538      2.00000
     56      -7.9381      2.00000
     57      -7.5539      2.00000
     58      -7.5181      2.00000
     59      -7.4886      2.00000
     60      -7.4626      2.00000
     61      -7.4227      2.00000
     62      -7.3796      2.00000
     63      -7.3594      2.00000
     64      -7.3422      2.00000
     65      -7.1063      2.00000
     66      -7.1001      2.00000
     67      -7.0735      2.00000
     68      -7.0400      2.00000
     69      -6.7311      2.00000
     70      -6.6746      2.00000
     71      -6.6705      2.00000
     72      -6.6215      2.00000
     73      -6.5950      2.00000
     74      -6.5831      2.00000
     75      -6.4890      2.00000
     76      -6.4871      2.00000
     77      -6.3048      2.00000
     78      -6.3005      2.00000
     79      -6.2250      2.00000
     80      -6.2185      2.00000
     81      -6.0019      2.00000
     82      -5.9205      2.00000
     83      -5.7781      2.00000
     84      -5.7515      2.00000
     85      -5.6535      2.00000
     86      -5.5927      2.00000
     87      -5.5790      2.00000
     88      -5.5468      2.00000
     89      -5.5110      2.00000
     90      -5.4607      2.00000
     91      -5.4117      2.00000
     92      -5.3729      2.00000
     93      -5.2128      2.00000
     94      -5.1969      2.00000
     95      -5.1002      2.00000
     96      -5.0979      2.00000
     97      -4.8519      2.00000
     98      -4.8306      2.00000
     99      -4.7712      2.00000
    100      -4.7233      2.00000
    101      -4.6762      2.00000
    102      -4.6627      2.00000
    103      -4.6123      2.00000
    104      -4.5613      2.00000
    105      -4.5479      2.00000
    106      -4.5124      2.00000
    107      -4.4852      2.00000
    108      -4.4491      2.00000
    109      -4.2616      2.00000
    110      -4.2407      2.00000
    111      -4.2062      2.00000
    112      -4.2026      2.00000
    113      -4.1600      2.00000
    114      -4.0604      2.00000
    115      -4.0583      2.00000
    116      -4.0022      2.00000
    117      -3.4909      2.00000
    118      -3.2125      2.00000
    119      -3.0640      2.00000
    120      -2.9917      2.00000
    121      -2.6184      2.00000
    122      -2.6127      2.00000
    123      -2.5433      2.00000
    124      -2.5332      2.00000
    125      -2.4465      2.00000
    126      -2.4229      2.00000
    127      -2.4092      2.00000
    128      -2.3027      2.00000
    129      -2.3015      2.00000
    130      -2.2634      2.00000
    131      -2.2496      2.00000
    132      -2.1936      2.00000
    133      -2.1836      2.00000
    134      -2.1642      2.00000
    135      -2.1169      2.00000
    136      -2.1049      2.00000
    137      -2.0172      2.00000
    138      -2.0168      2.00000
    139      -1.9462      2.00000
    140      -1.9211      2.00000
    141      -1.8354      2.00000
    142      -1.8172      2.00000
    143      -1.7745      2.00000
    144      -1.7216      2.00000
    145      -1.4760      2.00000
    146      -1.4468      2.00000
    147      -1.2744      2.00000
    148      -1.2667      2.00000
    149      -1.1780      2.00000
    150      -1.1449      2.00000
    151      -1.0644      2.00000
    152      -1.0278      2.00001
    153      -1.0061      2.00005
    154      -0.8849      2.01506
    155      -0.8636      2.02848
    156      -0.8224      2.06405
    157       3.5485      0.00000
    158       3.5730      0.00000
    159       3.7213      0.00000
    160       3.7605      0.00000
    161       3.8019      0.00000
    162       3.8603      0.00000
    163       3.9230      0.00000
    164       3.9593      0.00000
    165       4.1971      0.00000
    166       4.2069      0.00000
    167       4.2894      0.00000
    168       4.3673      0.00000
    169       4.9105      0.00000
    170       5.3495      0.00000
    171       5.5834      0.00000
    172       5.7675      0.00000
    173       6.0286      0.00000
    174       6.1444      0.00000
    175       6.1571      0.00000
    176       6.3168      0.00000
    177       6.3360      0.00000
    178       6.4106      0.00000
    179       6.5719      0.00000
    180       6.7097      0.00000
    181       6.9488      0.00000
    182       6.9757      0.00000
    183       7.1231      0.00000
    184       7.1966      0.00000
    185       7.6626      0.00000
    186       7.6810      0.00000
    187       7.8114      0.00000
    188       7.9207      0.00000
    189       7.9327      0.00000
    190       8.0563      0.00000
    191       8.0916      0.00000
    192       8.1274      0.00000
    193       8.2227      0.00000
    194       8.2398      0.00000
    195       8.3940      0.00000
    196       8.5056      0.00000
    197       8.5416      0.00000
    198       8.6671      0.00000
    199       8.8114      0.00000
    200       8.8991      0.00000
    201       8.9011      0.00000
    202       9.0843      0.00000
    203       9.1809      0.00000
    204       9.2041      0.00000
    205       9.2538      0.00000
    206       9.4716      0.00000
    207       9.5543      0.00000
    208       9.6824      0.00000
    209       9.7514      0.00000
    210       9.8043      0.00000
    211       9.8839      0.00000
    212       9.9216      0.00000
    213       9.9905      0.00000
    214      10.0894      0.00000
    215      10.1242      0.00000
    216      10.2172      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0165      2.00000
      2     -21.9935      2.00000
      3     -21.9652      2.00000
      4     -21.9522      2.00000
      5     -21.8779      2.00000
      6     -21.8759      2.00000
      7     -21.8428      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7758      2.00000
     13     -20.0349      2.00000
     14     -20.0330      2.00000
     15     -20.0321      2.00000
     16     -20.0304      2.00000
     17     -19.7777      2.00000
     18     -19.7492      2.00000
     19     -19.6992      2.00000
     20     -19.6826      2.00000
     21     -19.6022      2.00000
     22     -19.6013      2.00000
     23     -19.5473      2.00000
     24     -19.5450      2.00000
     25     -19.5062      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4640      2.00000
     29     -14.4688      2.00000
     30     -14.4657      2.00000
     31     -14.4646      2.00000
     32     -14.4636      2.00000
     33      -9.8352      2.00000
     34      -9.8048      2.00000
     35      -9.7547      2.00000
     36      -9.7153      2.00000
     37      -9.6380      2.00000
     38      -9.6264      2.00000
     39      -9.5850      2.00000
     40      -9.5590      2.00000
     41      -9.3848      2.00000
     42      -9.2988      2.00000
     43      -9.2656      2.00000
     44      -9.2205      2.00000
     45      -8.7175      2.00000
     46      -8.7063      2.00000
     47      -8.5845      2.00000
     48      -8.5762      2.00000
     49      -8.4110      2.00000
     50      -8.3595      2.00000
     51      -8.3024      2.00000
     52      -8.2771      2.00000
     53      -8.2106      2.00000
     54      -8.1348      2.00000
     55      -8.1132      2.00000
     56      -7.9870      2.00000
     57      -7.5388      2.00000
     58      -7.5193      2.00000
     59      -7.4927      2.00000
     60      -7.4696      2.00000
     61      -7.3984      2.00000
     62      -7.3763      2.00000
     63      -7.3633      2.00000
     64      -7.3448      2.00000
     65      -7.1033      2.00000
     66      -7.0910      2.00000
     67      -7.0762      2.00000
     68      -7.0494      2.00000
     69      -6.7518      2.00000
     70      -6.6878      2.00000
     71      -6.6776      2.00000
     72      -6.6443      2.00000
     73      -6.5744      2.00000
     74      -6.5546      2.00000
     75      -6.4768      2.00000
     76      -6.4297      2.00000
     77      -6.3224      2.00000
     78      -6.3088      2.00000
     79      -6.2449      2.00000
     80      -6.2016      2.00000
     81      -5.9884      2.00000
     82      -5.9265      2.00000
     83      -5.8108      2.00000
     84      -5.7787      2.00000
     85      -5.6412      2.00000
     86      -5.6082      2.00000
     87      -5.5736      2.00000
     88      -5.5393      2.00000
     89      -5.5032      2.00000
     90      -5.4849      2.00000
     91      -5.4173      2.00000
     92      -5.3655      2.00000
     93      -5.2238      2.00000
     94      -5.1646      2.00000
     95      -5.1196      2.00000
     96      -5.1050      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7762      2.00000
    100      -4.7385      2.00000
    101      -4.6966      2.00000
    102      -4.6693      2.00000
    103      -4.6251      2.00000
    104      -4.6129      2.00000
    105      -4.5835      2.00000
    106      -4.5137      2.00000
    107      -4.4627      2.00000
    108      -4.4261      2.00000
    109      -4.2658      2.00000
    110      -4.2481      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1154      2.00000
    114      -4.0408      2.00000
    115      -4.0113      2.00000
    116      -3.8817      2.00000
    117      -3.3345      2.00000
    118      -3.1308      2.00000
    119      -2.9350      2.00000
    120      -2.8805      2.00000
    121      -2.8041      2.00000
    122      -2.7639      2.00000
    123      -2.6222      2.00000
    124      -2.5351      2.00000
    125      -2.4781      2.00000
    126      -2.4227      2.00000
    127      -2.3657      2.00000
    128      -2.3338      2.00000
    129      -2.2976      2.00000
    130      -2.2731      2.00000
    131      -2.2434      2.00000
    132      -2.2121      2.00000
    133      -2.1745      2.00000
    134      -2.1128      2.00000
    135      -2.0782      2.00000
    136      -2.0484      2.00000
    137      -2.0131      2.00000
    138      -1.9909      2.00000
    139      -1.9609      2.00000
    140      -1.9284      2.00000
    141      -1.8612      2.00000
    142      -1.7999      2.00000
    143      -1.7546      2.00000
    144      -1.7386      2.00000
    145      -1.4818      2.00000
    146      -1.4476      2.00000
    147      -1.3469      2.00000
    148      -1.2882      2.00000
    149      -1.2334      2.00000
    150      -1.1690      2.00000
    151      -1.1330      2.00000
    152      -1.1045      2.00000
    153      -0.9557      2.00080
    154      -0.8912      2.01219
    155      -0.8302      2.05784
    156      -0.7740      2.02590
    157       3.5956      0.00000
    158       3.6410      0.00000
    159       3.7015      0.00000
    160       3.7621      0.00000
    161       3.8257      0.00000
    162       3.8754      0.00000
    163       3.9051      0.00000
    164       3.9479      0.00000
    165       4.1307      0.00000
    166       4.2147      0.00000
    167       4.2620      0.00000
    168       4.3309      0.00000
    169       5.0678      0.00000
    170       5.4351      0.00000
    171       5.5032      0.00000
    172       5.7122      0.00000
    173       5.8469      0.00000
    174       5.9899      0.00000
    175       6.0470      0.00000
    176       6.1660      0.00000
    177       6.3453      0.00000
    178       6.3962      0.00000
    179       6.4614      0.00000
    180       6.6033      0.00000
    181       7.0559      0.00000
    182       7.1060      0.00000
    183       7.2681      0.00000
    184       7.3401      0.00000
    185       7.6647      0.00000
    186       7.7633      0.00000
    187       7.8535      0.00000
    188       7.9514      0.00000
    189       8.0370      0.00000
    190       8.0690      0.00000
    191       8.1401      0.00000
    192       8.2210      0.00000
    193       8.3408      0.00000
    194       8.3685      0.00000
    195       8.4288      0.00000
    196       8.4792      0.00000
    197       8.6129      0.00000
    198       8.6653      0.00000
    199       8.8261      0.00000
    200       8.9432      0.00000
    201       9.0511      0.00000
    202       9.1136      0.00000
    203       9.1681      0.00000
    204       9.2752      0.00000
    205       9.3037      0.00000
    206       9.4121      0.00000
    207       9.5108      0.00000
    208       9.5719      0.00000
    209       9.6616      0.00000
    210       9.7462      0.00000
    211       9.8150      0.00000
    212       9.8992      0.00000
    213       9.9864      0.00000
    214      10.0332      0.00000
    215      10.1083      0.00000
    216      10.1509      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0168      2.00000
      2     -21.9930      2.00000
      3     -21.9658      2.00000
      4     -21.9517      2.00000
      5     -21.8780      2.00000
      6     -21.8762      2.00000
      7     -21.8426      2.00000
      8     -21.8352      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7758      2.00000
     13     -20.0349      2.00000
     14     -20.0331      2.00000
     15     -20.0320      2.00000
     16     -20.0304      2.00000
     17     -19.7780      2.00000
     18     -19.7486      2.00000
     19     -19.6998      2.00000
     20     -19.6818      2.00000
     21     -19.6026      2.00000
     22     -19.6015      2.00000
     23     -19.5471      2.00000
     24     -19.5449      2.00000
     25     -19.5061      2.00000
     26     -19.5009      2.00000
     27     -19.4688      2.00000
     28     -19.4639      2.00000
     29     -14.4688      2.00000
     30     -14.4657      2.00000
     31     -14.4646      2.00000
     32     -14.4636      2.00000
     33      -9.8353      2.00000
     34      -9.8048      2.00000
     35      -9.7545      2.00000
     36      -9.7155      2.00000
     37      -9.6377      2.00000
     38      -9.6264      2.00000
     39      -9.5851      2.00000
     40      -9.5591      2.00000
     41      -9.3849      2.00000
     42      -9.2985      2.00000
     43      -9.2659      2.00000
     44      -9.2205      2.00000
     45      -8.7179      2.00000
     46      -8.7060      2.00000
     47      -8.5845      2.00000
     48      -8.5761      2.00000
     49      -8.4111      2.00000
     50      -8.3598      2.00000
     51      -8.3022      2.00000
     52      -8.2770      2.00000
     53      -8.2106      2.00000
     54      -8.1347      2.00000
     55      -8.1132      2.00000
     56      -7.9868      2.00000
     57      -7.5387      2.00000
     58      -7.5194      2.00000
     59      -7.4926      2.00000
     60      -7.4701      2.00000
     61      -7.3985      2.00000
     62      -7.3760      2.00000
     63      -7.3637      2.00000
     64      -7.3449      2.00000
     65      -7.1009      2.00000
     66      -7.0923      2.00000
     67      -7.0762      2.00000
     68      -7.0504      2.00000
     69      -6.7519      2.00000
     70      -6.6884      2.00000
     71      -6.6777      2.00000
     72      -6.6443      2.00000
     73      -6.5740      2.00000
     74      -6.5535      2.00000
     75      -6.4766      2.00000
     76      -6.4296      2.00000
     77      -6.3225      2.00000
     78      -6.3091      2.00000
     79      -6.2450      2.00000
     80      -6.2018      2.00000
     81      -5.9883      2.00000
     82      -5.9265      2.00000
     83      -5.8112      2.00000
     84      -5.7786      2.00000
     85      -5.6410      2.00000
     86      -5.6078      2.00000
     87      -5.5739      2.00000
     88      -5.5398      2.00000
     89      -5.5031      2.00000
     90      -5.4847      2.00000
     91      -5.4171      2.00000
     92      -5.3655      2.00000
     93      -5.2246      2.00000
     94      -5.1644      2.00000
     95      -5.1190      2.00000
     96      -5.1053      2.00000
     97      -4.8880      2.00000
     98      -4.8297      2.00000
     99      -4.7762      2.00000
    100      -4.7384      2.00000
    101      -4.6966      2.00000
    102      -4.6693      2.00000
    103      -4.6252      2.00000
    104      -4.6129      2.00000
    105      -4.5834      2.00000
    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4261      2.00000
    109      -4.2659      2.00000
    110      -4.2480      2.00000
    111      -4.2409      2.00000
    112      -4.2165      2.00000
    113      -4.1152      2.00000
    114      -4.0410      2.00000
    115      -4.0115      2.00000
    116      -3.8818      2.00000
    117      -3.3343      2.00000
    118      -3.1306      2.00000
    119      -2.9354      2.00000
    120      -2.8808      2.00000
    121      -2.8041      2.00000
    122      -2.7637      2.00000
    123      -2.6225      2.00000
    124      -2.5357      2.00000
    125      -2.4781      2.00000
    126      -2.4230      2.00000
    127      -2.3654      2.00000
    128      -2.3333      2.00000
    129      -2.2974      2.00000
    130      -2.2731      2.00000
    131      -2.2434      2.00000
    132      -2.2123      2.00000
    133      -2.1744      2.00000
    134      -2.1126      2.00000
    135      -2.0782      2.00000
    136      -2.0483      2.00000
    137      -2.0130      2.00000
    138      -1.9910      2.00000
    139      -1.9607      2.00000
    140      -1.9282      2.00000
    141      -1.8612      2.00000
    142      -1.8002      2.00000
    143      -1.7547      2.00000
    144      -1.7387      2.00000
    145      -1.4823      2.00000
    146      -1.4474      2.00000
    147      -1.3477      2.00000
    148      -1.2872      2.00000
    149      -1.2332      2.00000
    150      -1.1689      2.00000
    151      -1.1334      2.00000
    152      -1.1047      2.00000
    153      -0.9548      2.00083
    154      -0.8919      2.01190
    155      -0.8294      2.05850
    156      -0.7746      2.02789
    157       3.5957      0.00000
    158       3.6406      0.00000
    159       3.7021      0.00000
    160       3.7618      0.00000
    161       3.8259      0.00000
    162       3.8754      0.00000
    163       3.9050      0.00000
    164       3.9478      0.00000
    165       4.1307      0.00000
    166       4.2147      0.00000
    167       4.2621      0.00000
    168       4.3309      0.00000
    169       5.0678      0.00000
    170       5.4353      0.00000
    171       5.5032      0.00000
    172       5.7119      0.00000
    173       5.8467      0.00000
    174       5.9912      0.00000
    175       6.0462      0.00000
    176       6.1654      0.00000
    177       6.3453      0.00000
    178       6.3966      0.00000
    179       6.4611      0.00000
    180       6.6039      0.00000
    181       7.0560      0.00000
    182       7.1061      0.00000
    183       7.2677      0.00000
    184       7.3400      0.00000
    185       7.6650      0.00000
    186       7.7635      0.00000
    187       7.8531      0.00000
    188       7.9511      0.00000
    189       8.0368      0.00000
    190       8.0693      0.00000
    191       8.1401      0.00000
    192       8.2200      0.00000
    193       8.3411      0.00000
    194       8.3690      0.00000
    195       8.4282      0.00000
    196       8.4795      0.00000
    197       8.6127      0.00000
    198       8.6654      0.00000
    199       8.8265      0.00000
    200       8.9434      0.00000
    201       9.0524      0.00000
    202       9.1138      0.00000
    203       9.1680      0.00000
    204       9.2753      0.00000
    205       9.3029      0.00000
    206       9.4112      0.00000
    207       9.5112      0.00000
    208       9.5722      0.00000
    209       9.6613      0.00000
    210       9.7459      0.00000
    211       9.8146      0.00000
    212       9.8992      0.00000
    213       9.9871      0.00000
    214      10.0330      0.00000
    215      10.1085      0.00000
    216      10.1506      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.655
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.663
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.084   0.000   0.701
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.756   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.231   2.649   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.265  39.663 249.871

    CHARGE:  cpu time    0.06: real time    0.07
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.77
    STRESS:  cpu time    7.53: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.85575 -2965.38671 -3819.06164     0.29396     0.09499    -0.37914
  Hartree  3196.49940  3660.89427  3275.04131     0.03616     0.05811    -0.09561
  E(xc)   -1437.39942 -1435.00054 -1436.87619     0.00124     0.00023    -0.00102
  Local   -3195.05899 -4499.59216 -3309.47742    -0.24950    -0.15470     0.39723
  n-local  -948.37145  -979.42536  -965.28551     0.00183     0.00338    -0.00219
  augment   313.69502   319.29846   317.86663    -0.00183    -0.00087     0.00214
  Kinetic  5261.17884  5254.22379  5293.36735    -0.12135     0.00056     0.11560
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.88138     0.20549     0.76827    -0.03948     0.00171     0.03700
  in kB       1.84799     0.43084     1.61083    -0.08279     0.00358     0.07758
  external pressure =        1.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.708E-03 -.445E-04 0.381E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.471E-03 -.989E-03 -.137E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.919E-03 0.602E-03 0.981E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.605E-03 0.329E-03 -.284E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.138E-03 -.115E-03 -.170E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.115E-02 -.569E-04 -.804E-03
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.332E-03 -.143E-03 0.142E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.181E-02 -.934E-04 -.387E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.233E-03 0.584E-04 0.361E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.114E-02 0.460E-03 -.975E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.264E-03 0.759E-04 -.633E-05
   0.758E+02 -.890E+02 0.126E+03   -.112E+03 0.770E+02 -.145E+03   0.364E+02 0.120E+02 0.195E+02   0.992E-03 0.139E-02 0.968E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.400E-03 -.195E-04 0.283E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.341E-03 -.369E-03 -.864E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.265E-03 -.191E-03 0.961E-04
   0.642E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.368E-04 -.260E-02 0.102E-02
   -.819E+02 -.160E+03 -.483E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.292E-03 -.217E-03 0.112E-02
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.158E-02 -.101E-03 -.874E-03
   -.820E+02 0.160E+03 -.484E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.299E-03 0.522E-03 0.299E-03
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.148E-02 -.706E-06 -.878E-03
   0.998E+01 -.161E+03 0.413E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.339E+02   0.192E-02 -.226E-03 0.196E-03
   -.995E+01 0.161E+03 0.414E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   0.472E-03 -.169E-03 0.900E-04
   0.994E+01 0.161E+03 0.414E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   -.174E-02 -.858E-04 0.250E-03
   -.996E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   -.477E-03 0.975E-04 0.618E-04
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.509E-03 -.246E-04 0.757E-04
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.494E+01 0.395E+01   -.394E-03 0.109E-04 -.955E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.417E-03 0.259E-04 0.791E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.494E+01 0.395E+01   0.358E-03 0.197E-03 -.723E-04
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   0.286E-03 0.309E-05 0.255E-03
   -.425E+02 -.387E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.483E-03 0.732E-03 -.211E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.286E-03 0.839E-05 0.163E-03
   -.425E+02 0.387E+02 -.921E+02   0.455E+02 -.422E+02 0.984E+02   -.300E+01 0.343E+01 -.636E+01   -.506E-03 -.170E-03 -.679E-03
   -.271E+02 0.110E+03 -.467E+01   0.273E+02 -.118E+03 0.452E+01   -.289E+00 0.777E+01 0.151E+00   0.993E-03 -.558E-03 0.610E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   0.536E-03 0.169E-04 -.301E-03
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.289E+00 -.777E+01 0.151E+00   -.651E-03 -.678E-05 0.330E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.290E+00 0.777E+01 0.151E+00   -.499E-03 -.202E-04 -.254E-03
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   0.102E-03 0.754E-05 0.689E-04
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.686E-04 0.606E-04 -.149E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.116E-03 -.688E-04 0.112E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.999E-04 0.951E-04 -.359E-05
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.936E-04 -.141E-04 0.632E-04
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.288E-04 0.133E-03 -.176E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.112E-03 0.398E-04 0.110E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.101E-03 0.139E-03 -.390E-03
   -.709E+01 0.548E+02 -.743E+00   0.740E+01 -.604E+02 0.644E+00   -.312E+00 0.569E+01 0.947E-01   0.401E-03 -.102E-03 0.222E-03
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   0.141E-03 0.109E-04 -.771E-04
   -.709E+01 -.548E+02 -.745E+00   0.741E+01 0.605E+02 0.648E+00   -.312E+00 -.569E+01 0.945E-01   -.254E-03 -.111E-03 -.262E-04
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   -.138E-03 -.215E-04 -.989E-04
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.337E+02 -.260E+02   -.510E+00 -.593E+01 0.258E+01   -.134E-04 0.336E-03 -.121E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.254E-03 0.126E-04 -.143E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.320E-04 0.459E-04 0.169E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.219E-03 0.241E-04 -.790E-04
   0.360E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.352E+02   -.728E+00 0.464E+01 0.479E+01   0.802E-04 -.164E-03 -.478E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.251E-03 0.104E-04 -.160E-03
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.128E-03 0.967E-04 0.221E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.220E-03 -.153E-05 -.932E-04
   -.389E+02 0.808E+00 -.191E+02   0.436E+02 -.180E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.559E-03 0.178E-03 -.140E-04
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.106E-03 -.187E-04 -.147E-03
   -.389E+02 -.800E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.726E-04 0.184E-03 0.159E-03
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.832E-04 0.784E-05 0.278E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.831E+00 -.615E+01 -.346E+01   -.838E-03 -.519E-03 -.267E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.331E-04 -.284E-05 0.399E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.274E-03 0.237E-04 -.198E-05
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.644E-04 0.220E-04 -.334E-04
   0.159E+02 0.323E+02 -.306E+02   -.155E+02 -.376E+02 0.353E+02   -.378E+00 0.529E+01 -.468E+01   -.128E-02 0.683E-04 0.328E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.241E-04 -.140E-04 0.823E-06
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.389E-03 0.186E-04 0.320E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.542E-04 0.184E-04 -.347E-04
   -.511E+02 0.392E+00 0.463E+02   0.560E+02 0.574E-01 -.492E+02   -.496E+01 -.483E+00 0.296E+01   0.372E-03 0.195E-02 -.178E-02
   0.511E+02 -.347E+00 0.463E+02   -.560E+02 -.113E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.974E-03 0.605E-04 -.679E-03
   -.511E+02 -.344E+00 0.463E+02   0.560E+02 -.117E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   0.782E-03 0.407E-03 0.783E-03
   0.511E+02 0.347E+00 0.463E+02   -.561E+02 0.113E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.777E-03 0.925E-04 -.241E-03
   0.140E+03 0.201E+02 0.407E+01   -.167E+03 -.250E+02 -.197E+02   0.274E+02 0.490E+01 0.156E+02   -.109E-01 0.617E-02 0.645E-03
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.270E-03 0.441E-04 0.147E-03
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.126E-02 0.757E-04 0.351E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.505E-03 0.654E-04 -.435E-03
   -.310E+02 0.555E+01 -.110E+01   0.303E+02 -.569E+01 0.983E+00   0.641E+00 0.145E+00 0.116E+00   0.445E-03 -.567E-03 0.175E-02
   0.310E+02 -.555E+01 -.111E+01   -.304E+02 0.570E+01 0.994E+00   -.637E+00 -.144E+00 0.116E+00   0.577E-02 -.992E-03 -.116E-02
   -.310E+02 -.555E+01 -.111E+01   0.304E+02 0.570E+01 0.994E+00   0.642E+00 -.145E+00 0.116E+00   -.760E-03 0.398E-03 0.546E-03
   0.310E+02 0.555E+01 -.111E+01   -.303E+02 -.569E+01 0.987E+00   -.648E+00 0.140E+00 0.117E+00   -.468E-02 -.299E-03 -.809E-03
 -----------------------------------------------------------------------------------------------
   0.483E-01 0.985E-01 -.870E+02   -.259E-12 -.443E-12 0.146E-12   -.433E-01 -.105E+00 0.868E+02   -.503E-02 0.624E-02 -.116E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008469      0.000585      0.002019
      5.85174      4.41008      7.77832         0.008540     -0.001043      0.002894
      7.23227      0.58482      2.05292        -0.008286     -0.000464      0.002785
      1.49040      7.06570      7.77832         0.008641      0.000216      0.002494
      1.17849      1.78907      2.03720        -0.002229      0.006724      0.002233
      7.54419      5.86146      7.76259         0.001551     -0.006571      0.002743
      5.53982      2.03619      2.03720        -0.002079     -0.006445      0.003173
      3.18285      5.61433      7.76259         0.002360      0.006548      0.001924
      3.88750      5.58035      0.47905        -0.001810      0.001244     -0.001452
      4.83517      2.07017      6.20445         0.002027     -0.001358     -0.001126
      8.24884      5.89543      0.47905        -0.001244     -0.001298     -0.000782
      0.47384      1.75509      6.20445         0.002821     -0.001368      0.000324
      2.19921      7.04183      0.44383         0.002952     -0.000371     -0.000959
      6.52346      0.60869      6.16923        -0.003051      0.000653     -0.001196
      6.56055      4.43396      0.44383         0.003024      0.000347     -0.000437
      2.16213      3.21657      6.16923        -0.000555      0.002073     -0.002198
      4.95944      4.93485      3.06032         0.001615     -0.004572     -0.005481
      3.76324      2.71567      8.78572        -0.001745      0.004597     -0.006217
      0.59810      6.54093      3.06032         0.002565      0.003372     -0.006200
      8.12457      1.10959      8.78572        -0.002169     -0.004553     -0.005679
      4.40000      4.87738      5.22096         0.000005     -0.006242      0.002370
      4.32268      2.77314     10.94636         0.000046      0.006290      0.002438
      0.03866      6.59841      5.22096         0.000052      0.006047      0.002624
      8.68401      1.05212     10.94636         0.000181     -0.006276      0.001742
      2.37244      2.12406      1.73943         0.014503     -0.016292     -0.013963
      6.35023      5.52646      7.46483        -0.014319      0.016904     -0.013921
      6.73378      1.70120      1.73943         0.014528      0.016232     -0.013861
      1.98889      5.94933      7.46483        -0.015071     -0.016259     -0.014257
      2.81168      6.04831      0.95156        -0.005274     -0.007025      0.012996
      5.91099      1.60222      6.67695         0.004537      0.007302      0.013511
      7.17302      5.42748      0.95156        -0.005433      0.007165      0.013178
      1.54966      2.22304      6.67695         0.000965     -0.009782      0.012540
      4.70718      4.30298      4.13649        -0.000612      0.015056      0.004738
      4.01549      3.34754      9.86189         0.000826     -0.014588      0.005212
      0.34584      7.17281      4.13649        -0.001118     -0.014293      0.005985
      8.37683      0.47772      9.86189         0.000714      0.014636      0.005016
      2.98832      1.39735      1.17067        -0.000992      0.002195      0.001042
      5.73435      6.25318      6.89606         0.000938     -0.002239      0.001074
      7.34966      2.42791      1.17067        -0.000998     -0.002140      0.001045
      1.37301      5.22261      6.89606         0.001089      0.002091      0.001029
      2.37727      5.57205      1.85315         0.000305      0.001164     -0.000561
      6.34540      2.07847      7.57855        -0.000200     -0.001110     -0.000370
      6.73861      5.90374      1.85315         0.000337     -0.001203     -0.000526
      1.98406      1.74679      7.57855         0.000196      0.001295     -0.000032
      4.76269      3.19589      4.11436        -0.000296      0.000862     -0.001326
      3.95998      4.45464      9.83976         0.000181     -0.000951     -0.001219
      0.40136      0.62937      4.11436        -0.000162     -0.000853     -0.001068
      8.32132      7.02115      9.83976         0.000205      0.000964     -0.001222
      0.71609      4.85159      3.46300        -0.005672      0.004112      0.003326
      8.00658      2.79893      9.18840         0.000833     -0.002476      0.001338
      5.07743      6.62420      3.46300        -0.000678     -0.002518      0.001359
      3.64524      1.02633      9.18840         0.000670      0.002431      0.001345
      0.74117      3.15247      3.13074        -0.002664      0.007217      0.007917
      7.98150      4.49805      8.85614         0.002926     -0.007652      0.007910
      5.10251      0.67279      3.13074        -0.002844     -0.007524      0.007723
      3.62016      6.97773      8.85614         0.002779      0.007580      0.007804
      1.38574      3.72703      4.60455        -0.001918      0.001337     -0.006176
      7.33694      3.92350     10.32994         0.002717     -0.002655     -0.006888
      5.74708      0.09823      4.60455        -0.002848     -0.002903     -0.007150
      2.97560      7.55229     10.32994         0.002704      0.002688     -0.006946
      7.95018      4.68042      4.99747         0.001893     -0.003427     -0.005378
      0.77249      2.97011     10.72287        -0.003609      0.003812     -0.001618
      3.58884      6.79537      4.99747         0.003588      0.003815     -0.001586
      5.13383      0.85515     10.72287        -0.003609     -0.003846     -0.001601
      8.12490      3.03149      5.17369         0.042269     -0.006297     -0.009269
      0.59027      4.61903     10.89909         0.000617     -0.006755     -0.003856
      3.77106      0.79377      5.17369        -0.000888     -0.006766     -0.003928
      4.95161      6.85675     10.89909         0.000622      0.006788     -0.003860
      0.63090      3.88174      3.88237        -0.001182     -0.031697      0.024484
      8.09177      3.76879      9.60776        -0.009172      0.005378     -0.001404
      4.99224      7.59405      3.88237         0.009176      0.005362     -0.001427
      3.73043      0.05648      9.60776        -0.009338     -0.005299     -0.001209
      8.04581      3.79255      4.47702        -0.036951      0.036639     -0.017123
      0.67686      3.85797     10.20242         0.010429      0.004145      0.003631
      3.68447      0.03271      4.47702        -0.010347      0.004196      0.003712
      5.03820      7.61781     10.20242         0.010657     -0.004134      0.003147
      4.72373      3.82033      1.26521         0.000727      0.000750     -0.001813
      3.99894      3.83020      6.99060        -0.001980     -0.000745     -0.001699
      0.36239      0.00493      1.26521         0.000559     -0.000714     -0.001750
      8.36028      7.64559      6.99060         0.000939      0.001893     -0.002087
 -----------------------------------------------------------------------------------
    total drift:                                0.000020     -0.000457     -0.157345


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62176568 eV

  energy  without entropy=     -482.63903362  energy(sigma->0) =     -482.62752166

 d Force = 0.9116723E-05[-0.634E-03, 0.652E-03]  d Energy = 0.9871060E-05-0.754E-06
 d Force = 0.2286682E+00[ 0.233E+00, 0.225E+00]  d Ewald  = 0.2286603E+00 0.785E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  55/ 66
  Displacement:        2/  2
  Total:             110/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.03: real time    0.02
    ORTHCH:  cpu time    0.91: real time    0.91
     LOOP+:  cpu time   34.25: real time   34.34


----------------------------------------- Iteration  112(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.06: real time    5.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.16: real time    5.17

 eigenvalue-minimisations  :  4200
 total energy-change (2. order) : 0.4321856E-03  (-0.3372855E-02)
 number of electron     312.0020638 magnetization 
 augmentation part       51.5878004 magnetization 

 Broyden mixing:
  rms(total) = 0.70049E-02    rms(broyden)= 0.69960E-02
  rms(prec ) = 0.78214E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.82247711
  -Hartree energ DENC   =    -10132.64193978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34530698
  PAW double counting   =     28142.03363216   -28903.17474540
  entropy T*S    EENTRO =         0.01708683
  eigenvalues    EBANDS =     -2544.76739505
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62133290 eV

  energy without entropy =     -482.63841972  energy(sigma->0) =     -482.62702850


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  112(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.43: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.51: real time    5.52

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.8404690E-05  (-0.3419070E-04)
 number of electron     312.0020639 magnetization 
 augmentation part       51.5875412 magnetization 

 Broyden mixing:
  rms(total) = 0.39239E-02    rms(broyden)= 0.39226E-02
  rms(prec ) = 0.43540E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7502
  1.7502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.82247711
  -Hartree energ DENC   =    -10132.70828826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34926839
  PAW double counting   =     28142.83715965   -28903.98059900
  entropy T*S    EENTRO =         0.01711534
  eigenvalues    EBANDS =     -2544.70270198
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62132449 eV

  energy without entropy =     -482.63843983  energy(sigma->0) =     -482.62702960


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  112(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.43: real time    5.44
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.51: real time    5.52

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.2366798E-05  (-0.6659823E-05)
 number of electron     312.0020639 magnetization 
 augmentation part       51.5874503 magnetization 

 Broyden mixing:
  rms(total) = 0.12185E-02    rms(broyden)= 0.12178E-02
  rms(prec ) = 0.14008E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4991
  0.9542  2.0440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.82247711
  -Hartree energ DENC   =    -10132.74265896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35122565
  PAW double counting   =     28143.52908249   -28904.67217022
  entropy T*S    EENTRO =         0.01712958
  eigenvalues    EBANDS =     -2544.67065203
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62132212 eV

  energy without entropy =     -482.63845170  energy(sigma->0) =     -482.62703198


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  112(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.43: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.46: real time    5.48

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.8611869E-07  (-0.8498815E-06)
 number of electron     312.0020639 magnetization 
 augmentation part       51.5874503 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.82247711
  -Hartree energ DENC   =    -10132.73762909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35088660
  PAW double counting   =     28143.68405466   -28904.82657207
  entropy T*S    EENTRO =         0.01711614
  eigenvalues    EBANDS =     -2544.67589982
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62132221 eV

  energy without entropy =     -482.63843835  energy(sigma->0) =     -482.62702759


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8695
   2-  1s   -505.8695
   3-  1s   -505.8693
   4-  1s   -505.8688
   5-  1s   -506.0273
   6-  1s   -506.0272
   7-  1s   -506.0271
   8-  1s   -506.0267
   9-  1s   -506.0320
  10-  1s   -506.0313
  11-  1s   -506.0320
  12-  1s   -506.0276
  13-  1s   -506.1469
  14-  1s   -506.1458
  15-  1s   -506.1470
  16-  1s   -506.1459
  17-  1s   -505.9745
  18-  1s   -505.9738
  19-  1s   -505.9743
  20-  1s   -505.9735
  21-  1s   -505.9168
  22-  1s   -505.9161
  23-  1s   -505.9163
  24-  1s   -505.9159
  25-  1s   -267.2575
  26-  1s   -267.2576
  27-  1s   -267.2574
  28-  1s   -267.2570
  29-  1s   -267.3742
  30-  1s   -267.3733
  31-  1s   -267.3742
  32-  1s   -267.3719
  33-  1s   -267.2755
  34-  1s   -267.2749
  35-  1s   -267.2750
  36-  1s   -267.2747
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3181
  70-  1s   -378.3143
  71-  1s   -378.3144
  72-  1s   -378.3142
  73-  1s   -376.6085
  74-  1s   -376.6138
  75-  1s   -376.6140
  76-  1s   -376.6139
  77-  1s  -9518.5432  2s  -1151.9872  2p   -997.6375  3s   -123.5716  3p    -77.7690
     
  78-  1s  -9518.5427  2s  -1151.9868  2p   -997.6371  3s   -123.5713  3p    -77.7686
     
  79-  1s  -9518.5431  2s  -1151.9871  2p   -997.6374  3s   -123.5715  3p    -77.7689
     
  80-  1s  -9518.5421  2s  -1151.9862  2p   -997.6364  3s   -123.5706  3p    -77.7680
     

 E-fermi :  -0.6833     XC(G=0):  -8.6683     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0691      2.00000
      2     -22.0253      2.00000
      3     -21.9413      2.00000
      4     -21.9389      2.00000
      5     -21.8682      2.00000
      6     -21.8675      2.00000
      7     -21.8350      2.00000
      8     -21.8230      2.00000
      9     -21.8086      2.00000
     10     -21.7901      2.00000
     11     -21.7843      2.00000
     12     -21.7673      2.00000
     13     -20.0465      2.00000
     14     -20.0374      2.00000
     15     -20.0330      2.00000
     16     -20.0312      2.00000
     17     -19.8454      2.00000
     18     -19.7944      2.00000
     19     -19.6579      2.00000
     20     -19.6533      2.00000
     21     -19.5992      2.00000
     22     -19.5809      2.00000
     23     -19.5561      2.00000
     24     -19.5425      2.00000
     25     -19.5183      2.00000
     26     -19.4684      2.00000
     27     -19.4674      2.00000
     28     -19.4651      2.00000
     29     -14.4880      2.00000
     30     -14.4687      2.00000
     31     -14.4644      2.00000
     32     -14.4611      2.00000
     33      -9.9370      2.00000
     34      -9.8827      2.00000
     35      -9.8638      2.00000
     36      -9.8054      2.00000
     37      -9.7417      2.00000
     38      -9.6710      2.00000
     39      -9.5967      2.00000
     40      -9.5912      2.00000
     41      -9.2701      2.00000
     42      -9.1523      2.00000
     43      -9.1300      2.00000
     44      -9.0391      2.00000
     45      -8.6001      2.00000
     46      -8.5972      2.00000
     47      -8.5925      2.00000
     48      -8.5718      2.00000
     49      -8.5229      2.00000
     50      -8.5222      2.00000
     51      -8.2629      2.00000
     52      -8.2458      2.00000
     53      -8.2326      2.00000
     54      -8.2253      2.00000
     55      -7.8152      2.00000
     56      -7.6454      2.00000
     57      -7.6277      2.00000
     58      -7.6088      2.00000
     59      -7.5383      2.00000
     60      -7.4435      2.00000
     61      -7.4297      2.00000
     62      -7.4200      2.00000
     63      -7.3520      2.00000
     64      -7.3360      2.00000
     65      -7.1558      2.00000
     66      -7.1389      2.00000
     67      -7.1307      2.00000
     68      -7.0500      2.00000
     69      -6.8058      2.00000
     70      -6.7695      2.00000
     71      -6.7390      2.00000
     72      -6.7288      2.00000
     73      -6.6526      2.00000
     74      -6.5495      2.00000
     75      -6.4865      2.00000
     76      -6.3980      2.00000
     77      -6.2656      2.00000
     78      -6.2067      2.00000
     79      -6.1101      2.00000
     80      -6.0827      2.00000
     81      -6.0535      2.00000
     82      -5.9079      2.00000
     83      -5.7575      2.00000
     84      -5.7163      2.00000
     85      -5.6819      2.00000
     86      -5.5979      2.00000
     87      -5.5750      2.00000
     88      -5.5549      2.00000
     89      -5.4951      2.00000
     90      -5.4485      2.00000
     91      -5.4178      2.00000
     92      -5.4025      2.00000
     93      -5.3019      2.00000
     94      -5.2346      2.00000
     95      -5.1435      2.00000
     96      -5.0665      2.00000
     97      -4.9865      2.00000
     98      -4.9594      2.00000
     99      -4.8248      2.00000
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    109      -4.2603      2.00000
    110      -4.2429      2.00000
    111      -4.2035      2.00000
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    113      -4.0993      2.00000
    114      -3.8958      2.00000
    115      -3.7721      2.00000
    116      -3.7670      2.00000
    117      -3.7462      2.00000
    118      -3.3496      2.00000
    119      -2.9819      2.00000
    120      -2.8441      2.00000
    121      -2.8103      2.00000
    122      -2.7216      2.00000
    123      -2.6719      2.00000
    124      -2.6620      2.00000
    125      -2.5899      2.00000
    126      -2.5051      2.00000
    127      -2.4760      2.00000
    128      -2.4434      2.00000
    129      -2.3611      2.00000
    130      -2.3132      2.00000
    131      -2.2921      2.00000
    132      -2.2894      2.00000
    133      -2.2026      2.00000
    134      -2.1681      2.00000
    135      -2.1075      2.00000
    136      -2.0871      2.00000
    137      -2.0759      2.00000
    138      -2.0559      2.00000
    139      -1.8705      2.00000
    140      -1.8646      2.00000
    141      -1.8268      2.00000
    142      -1.6539      2.00000
    143      -1.6413      2.00000
    144      -1.6302      2.00000
    145      -1.3527      2.00000
    146      -1.3072      2.00000
    147      -1.3058      2.00000
    148      -1.2446      2.00000
    149      -1.2418      2.00000
    150      -1.2159      2.00000
    151      -1.1654      2.00000
    152      -1.0595      2.00000
    153      -1.0292      2.00001
    154      -0.8155      2.06838
    155      -0.7469      1.87103
    156      -0.6975      1.23705
    157       3.5931      0.00000
    158       3.6318      0.00000
    159       3.6916      0.00000
    160       3.7630      0.00000
    161       3.7824      0.00000
    162       3.8890      0.00000
    163       4.0249      0.00000
    164       4.0737      0.00000
    165       4.1128      0.00000
    166       4.1258      0.00000
    167       4.2117      0.00000
    168       4.3917      0.00000
    169       4.6195      0.00000
    170       5.1043      0.00000
    171       5.7014      0.00000
    172       5.8612      0.00000
    173       6.0743      0.00000
    174       6.1391      0.00000
    175       6.3198      0.00000
    176       6.3981      0.00000
    177       6.5806      0.00000
    178       6.5968      0.00000
    179       6.7144      0.00000
    180       6.7668      0.00000
    181       6.8676      0.00000
    182       7.1126      0.00000
    183       7.1332      0.00000
    184       7.4109      0.00000
    185       7.4690      0.00000
    186       7.6098      0.00000
    187       7.7297      0.00000
    188       7.7435      0.00000
    189       7.8673      0.00000
    190       7.9214      0.00000
    191       8.0119      0.00000
    192       8.2319      0.00000
    193       8.2329      0.00000
    194       8.2646      0.00000
    195       8.3187      0.00000
    196       8.4370      0.00000
    197       8.5586      0.00000
    198       8.7083      0.00000
    199       8.7353      0.00000
    200       8.7654      0.00000
    201       8.9240      0.00000
    202       9.0888      0.00000
    203       9.2594      0.00000
    204       9.2786      0.00000
    205       9.2822      0.00000
    206       9.3797      0.00000
    207       9.4441      0.00000
    208       9.5958      0.00000
    209       9.7446      0.00000
    210       9.7470      0.00000
    211       9.7606      0.00000
    212       9.9044      0.00000
    213       9.9979      0.00000
    214      10.1732      0.00000
    215      10.1804      0.00000
    216      10.1921      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0428      2.00000
      2     -22.0042      2.00000
      3     -21.9824      2.00000
      4     -21.9597      2.00000
      5     -21.8561      2.00000
      6     -21.8535      2.00000
      7     -21.8358      2.00000
      8     -21.8296      2.00000
      9     -21.8070      2.00000
     10     -21.7997      2.00000
     11     -21.7816      2.00000
     12     -21.7716      2.00000
     13     -20.0451      2.00000
     14     -20.0365      2.00000
     15     -20.0337      2.00000
     16     -20.0322      2.00000
     17     -19.8034      2.00000
     18     -19.7596      2.00000
     19     -19.7124      2.00000
     20     -19.6902      2.00000
     21     -19.5781      2.00000
     22     -19.5605      2.00000
     23     -19.5499      2.00000
     24     -19.5418      2.00000
     25     -19.5153      2.00000
     26     -19.4889      2.00000
     27     -19.4733      2.00000
     28     -19.4719      2.00000
     29     -14.4874      2.00000
     30     -14.4667      2.00000
     31     -14.4647      2.00000
     32     -14.4628      2.00000
     33      -9.9208      2.00000
     34      -9.8908      2.00000
     35      -9.8384      2.00000
     36      -9.8098      2.00000
     37      -9.7192      2.00000
     38      -9.6566      2.00000
     39      -9.6425      2.00000
     40      -9.6177      2.00000
     41      -9.2392      2.00000
     42      -9.1815      2.00000
     43      -9.0572      2.00000
     44      -9.0246      2.00000
     45      -8.6131      2.00000
     46      -8.6039      2.00000
     47      -8.5892      2.00000
     48      -8.5789      2.00000
     49      -8.4777      2.00000
     50      -8.4175      2.00000
     51      -8.3009      2.00000
     52      -8.2597      2.00000
     53      -8.2437      2.00000
     54      -8.1914      2.00000
     55      -8.1113      2.00000
     56      -7.9645      2.00000
     57      -7.5919      2.00000
     58      -7.5279      2.00000
     59      -7.4518      2.00000
     60      -7.4189      2.00000
     61      -7.4180      2.00000
     62      -7.3910      2.00000
     63      -7.3871      2.00000
     64      -7.3546      2.00000
     65      -7.1466      2.00000
     66      -7.1309      2.00000
     67      -7.0813      2.00000
     68      -7.0594      2.00000
     69      -6.7838      2.00000
     70      -6.7298      2.00000
     71      -6.6839      2.00000
     72      -6.6354      2.00000
     73      -6.5890      2.00000
     74      -6.5628      2.00000
     75      -6.4225      2.00000
     76      -6.3954      2.00000
     77      -6.3061      2.00000
     78      -6.2464      2.00000
     79      -6.2123      2.00000
     80      -6.1385      2.00000
     81      -5.9827      2.00000
     82      -5.8487      2.00000
     83      -5.8427      2.00000
     84      -5.7269      2.00000
     85      -5.6906      2.00000
     86      -5.6161      2.00000
     87      -5.5826      2.00000
     88      -5.5566      2.00000
     89      -5.5080      2.00000
     90      -5.4913      2.00000
     91      -5.4293      2.00000
     92      -5.4173      2.00000
     93      -5.1952      2.00000
     94      -5.1621      2.00000
     95      -5.1489      2.00000
     96      -5.0751      2.00000
     97      -4.8649      2.00000
     98      -4.8107      2.00000
     99      -4.7857      2.00000
    100      -4.6897      2.00000
    101      -4.6791      2.00000
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    103      -4.6240      2.00000
    104      -4.5683      2.00000
    105      -4.5649      2.00000
    106      -4.5112      2.00000
    107      -4.4946      2.00000
    108      -4.4373      2.00000
    109      -4.2505      2.00000
    110      -4.2286      2.00000
    111      -4.1592      2.00000
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    113      -4.1036      2.00000
    114      -4.0447      2.00000
    115      -4.0235      2.00000
    116      -3.9780      2.00000
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    121      -2.6445      2.00000
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    125      -2.4775      2.00000
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    127      -2.3996      2.00000
    128      -2.3952      2.00000
    129      -2.3094      2.00000
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    149      -1.1890      2.00000
    150      -1.1817      2.00000
    151      -1.0944      2.00000
    152      -1.0398      2.00001
    153      -0.9933      2.00011
    154      -0.9058      2.00725
    155      -0.8506      2.03946
    156      -0.8226      2.06407
    157       3.6028      0.00000
    158       3.6735      0.00000
    159       3.7491      0.00000
    160       3.8153      0.00000
    161       3.8480      0.00000
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    170       5.2868      0.00000
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    172       5.6499      0.00000
    173       6.0301      0.00000
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    178       6.6038      0.00000
    179       6.7461      0.00000
    180       6.8543      0.00000
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    182       7.0521      0.00000
    183       7.1392      0.00000
    184       7.2963      0.00000
    185       7.4427      0.00000
    186       7.5848      0.00000
    187       7.6262      0.00000
    188       7.8732      0.00000
    189       7.9659      0.00000
    190       7.9946      0.00000
    191       8.1636      0.00000
    192       8.1976      0.00000
    193       8.3444      0.00000
    194       8.4221      0.00000
    195       8.4648      0.00000
    196       8.5288      0.00000
    197       8.6291      0.00000
    198       8.7012      0.00000
    199       8.7927      0.00000
    200       8.9035      0.00000
    201       9.0014      0.00000
    202       9.1270      0.00000
    203       9.1627      0.00000
    204       9.2240      0.00000
    205       9.2476      0.00000
    206       9.2991      0.00000
    207       9.3237      0.00000
    208       9.5399      0.00000
    209       9.6535      0.00000
    210       9.7181      0.00000
    211       9.9639      0.00000
    212      10.0203      0.00000
    213      10.0671      0.00000
    214      10.0994      0.00000
    215      10.1433      0.00000
    216      10.1591      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0384      2.00000
      2     -22.0111      2.00000
      3     -21.9323      2.00000
      4     -21.9301      2.00000
      5     -21.9005      2.00000
      6     -21.8935      2.00000
      7     -21.8296      2.00000
      8     -21.8238      2.00000
      9     -21.8069      2.00000
     10     -21.7992      2.00000
     11     -21.7889      2.00000
     12     -21.7740      2.00000
     13     -20.0434      2.00000
     14     -20.0351      2.00000
     15     -20.0322      2.00000
     16     -20.0317      2.00000
     17     -19.8126      2.00000
     18     -19.7774      2.00000
     19     -19.6551      2.00000
     20     -19.6456      2.00000
     21     -19.6371      2.00000
     22     -19.6325      2.00000
     23     -19.5343      2.00000
     24     -19.5309      2.00000
     25     -19.4988      2.00000
     26     -19.4782      2.00000
     27     -19.4732      2.00000
     28     -19.4711      2.00000
     29     -14.4873      2.00000
     30     -14.4666      2.00000
     31     -14.4647      2.00000
     32     -14.4627      2.00000
     33      -9.8450      2.00000
     34      -9.7943      2.00000
     35      -9.7737      2.00000
     36      -9.7053      2.00000
     37      -9.6742      2.00000
     38      -9.6383      2.00000
     39      -9.5737      2.00000
     40      -9.5262      2.00000
     41      -9.4223      2.00000
     42      -9.2922      2.00000
     43      -9.2449      2.00000
     44      -9.2043      2.00000
     45      -8.7080      2.00000
     46      -8.6975      2.00000
     47      -8.5789      2.00000
     48      -8.5754      2.00000
     49      -8.4448      2.00000
     50      -8.4290      2.00000
     51      -8.2659      2.00000
     52      -8.2584      2.00000
     53      -8.2124      2.00000
     54      -8.1846      2.00000
     55      -8.0545      2.00000
     56      -7.9382      2.00000
     57      -7.5537      2.00000
     58      -7.5182      2.00000
     59      -7.4890      2.00000
     60      -7.4626      2.00000
     61      -7.4229      2.00000
     62      -7.3792      2.00000
     63      -7.3589      2.00000
     64      -7.3426      2.00000
     65      -7.1046      2.00000
     66      -7.1009      2.00000
     67      -7.0761      2.00000
     68      -7.0385      2.00000
     69      -6.7312      2.00000
     70      -6.6747      2.00000
     71      -6.6703      2.00000
     72      -6.6219      2.00000
     73      -6.5948      2.00000
     74      -6.5833      2.00000
     75      -6.4893      2.00000
     76      -6.4870      2.00000
     77      -6.3050      2.00000
     78      -6.3006      2.00000
     79      -6.2248      2.00000
     80      -6.2184      2.00000
     81      -6.0020      2.00000
     82      -5.9201      2.00000
     83      -5.7781      2.00000
     84      -5.7516      2.00000
     85      -5.6542      2.00000
     86      -5.5920      2.00000
     87      -5.5793      2.00000
     88      -5.5467      2.00000
     89      -5.5108      2.00000
     90      -5.4613      2.00000
     91      -5.4117      2.00000
     92      -5.3730      2.00000
     93      -5.2133      2.00000
     94      -5.1977      2.00000
     95      -5.1002      2.00000
     96      -5.0978      2.00000
     97      -4.8518      2.00000
     98      -4.8306      2.00000
     99      -4.7709      2.00000
    100      -4.7232      2.00000
    101      -4.6759      2.00000
    102      -4.6625      2.00000
    103      -4.6121      2.00000
    104      -4.5611      2.00000
    105      -4.5476      2.00000
    106      -4.5121      2.00000
    107      -4.4849      2.00000
    108      -4.4489      2.00000
    109      -4.2615      2.00000
    110      -4.2404      2.00000
    111      -4.2060      2.00000
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    114      -4.0603      2.00000
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    116      -4.0019      2.00000
    117      -3.4907      2.00000
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    120      -2.9918      2.00000
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    122      -2.6124      2.00000
    123      -2.5430      2.00000
    124      -2.5335      2.00000
    125      -2.4465      2.00000
    126      -2.4228      2.00000
    127      -2.4090      2.00000
    128      -2.3023      2.00000
    129      -2.3017      2.00000
    130      -2.2636      2.00000
    131      -2.2496      2.00000
    132      -2.1937      2.00000
    133      -2.1833      2.00000
    134      -2.1644      2.00000
    135      -2.1169      2.00000
    136      -2.1049      2.00000
    137      -2.0172      2.00000
    138      -2.0169      2.00000
    139      -1.9465      2.00000
    140      -1.9213      2.00000
    141      -1.8354      2.00000
    142      -1.8181      2.00000
    143      -1.7745      2.00000
    144      -1.7216      2.00000
    145      -1.4774      2.00000
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    150      -1.1481      2.00000
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    152      -1.0287      2.00001
    153      -1.0076      2.00005
    154      -0.8857      2.01481
    155      -0.8649      2.02766
    156      -0.8235      2.06339
    157       3.5490      0.00000
    158       3.5734      0.00000
    159       3.7215      0.00000
    160       3.7604      0.00000
    161       3.8020      0.00000
    162       3.8605      0.00000
    163       3.9235      0.00000
    164       3.9593      0.00000
    165       4.1969      0.00000
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    167       4.2896      0.00000
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    170       5.3495      0.00000
    171       5.5834      0.00000
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    176       6.3168      0.00000
    177       6.3368      0.00000
    178       6.4104      0.00000
    179       6.5731      0.00000
    180       6.7099      0.00000
    181       6.9490      0.00000
    182       6.9757      0.00000
    183       7.1230      0.00000
    184       7.1963      0.00000
    185       7.6638      0.00000
    186       7.6811      0.00000
    187       7.8112      0.00000
    188       7.9210      0.00000
    189       7.9337      0.00000
    190       8.0564      0.00000
    191       8.0913      0.00000
    192       8.1280      0.00000
    193       8.2226      0.00000
    194       8.2398      0.00000
    195       8.3929      0.00000
    196       8.5064      0.00000
    197       8.5425      0.00000
    198       8.6671      0.00000
    199       8.8127      0.00000
    200       8.8987      0.00000
    201       8.9030      0.00000
    202       9.0858      0.00000
    203       9.1823      0.00000
    204       9.2047      0.00000
    205       9.2541      0.00000
    206       9.4724      0.00000
    207       9.5544      0.00000
    208       9.6854      0.00000
    209       9.7507      0.00000
    210       9.8048      0.00000
    211       9.8848      0.00000
    212       9.9221      0.00000
    213       9.9907      0.00000
    214      10.0902      0.00000
    215      10.1242      0.00000
    216      10.2183      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0165      2.00000
      2     -21.9930      2.00000
      3     -21.9655      2.00000
      4     -21.9516      2.00000
      5     -21.8781      2.00000
      6     -21.8761      2.00000
      7     -21.8424      2.00000
      8     -21.8355      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7852      2.00000
     12     -21.7759      2.00000
     13     -20.0430      2.00000
     14     -20.0344      2.00000
     15     -20.0327      2.00000
     16     -20.0316      2.00000
     17     -19.7778      2.00000
     18     -19.7485      2.00000
     19     -19.6995      2.00000
     20     -19.6818      2.00000
     21     -19.6025      2.00000
     22     -19.6014      2.00000
     23     -19.5470      2.00000
     24     -19.5450      2.00000
     25     -19.5061      2.00000
     26     -19.5010      2.00000
     27     -19.4689      2.00000
     28     -19.4639      2.00000
     29     -14.4870      2.00000
     30     -14.4656      2.00000
     31     -14.4646      2.00000
     32     -14.4635      2.00000
     33      -9.8352      2.00000
     34      -9.8052      2.00000
     35      -9.7554      2.00000
     36      -9.7147      2.00000
     37      -9.6378      2.00000
     38      -9.6270      2.00000
     39      -9.5854      2.00000
     40      -9.5590      2.00000
     41      -9.3848      2.00000
     42      -9.2987      2.00000
     43      -9.2661      2.00000
     44      -9.2206      2.00000
     45      -8.7178      2.00000
     46      -8.7077      2.00000
     47      -8.5847      2.00000
     48      -8.5775      2.00000
     49      -8.4114      2.00000
     50      -8.3597      2.00000
     51      -8.3029      2.00000
     52      -8.2782      2.00000
     53      -8.2118      2.00000
     54      -8.1347      2.00000
     55      -8.1140      2.00000
     56      -7.9874      2.00000
     57      -7.5384      2.00000
     58      -7.5194      2.00000
     59      -7.4930      2.00000
     60      -7.4694      2.00000
     61      -7.3990      2.00000
     62      -7.3758      2.00000
     63      -7.3633      2.00000
     64      -7.3453      2.00000
     65      -7.0986      2.00000
     66      -7.0962      2.00000
     67      -7.0762      2.00000
     68      -7.0490      2.00000
     69      -6.7522      2.00000
     70      -6.6882      2.00000
     71      -6.6774      2.00000
     72      -6.6443      2.00000
     73      -6.5736      2.00000
     74      -6.5546      2.00000
     75      -6.4764      2.00000
     76      -6.4299      2.00000
     77      -6.3225      2.00000
     78      -6.3092      2.00000
     79      -6.2449      2.00000
     80      -6.2016      2.00000
     81      -5.9883      2.00000
     82      -5.9263      2.00000
     83      -5.8110      2.00000
     84      -5.7791      2.00000
     85      -5.6412      2.00000
     86      -5.6084      2.00000
     87      -5.5734      2.00000
     88      -5.5392      2.00000
     89      -5.5032      2.00000
     90      -5.4853      2.00000
     91      -5.4173      2.00000
     92      -5.3654      2.00000
     93      -5.2245      2.00000
     94      -5.1660      2.00000
     95      -5.1195      2.00000
     96      -5.1048      2.00000
     97      -4.8878      2.00000
     98      -4.8296      2.00000
     99      -4.7761      2.00000
    100      -4.7382      2.00000
    101      -4.6962      2.00000
    102      -4.6690      2.00000
    103      -4.6250      2.00000
    104      -4.6125      2.00000
    105      -4.5832      2.00000
    106      -4.5135      2.00000
    107      -4.4624      2.00000
    108      -4.4259      2.00000
    109      -4.2656      2.00000
    110      -4.2480      2.00000
    111      -4.2406      2.00000
    112      -4.2161      2.00000
    113      -4.1149      2.00000
    114      -4.0410      2.00000
    115      -4.0110      2.00000
    116      -3.8815      2.00000
    117      -3.3342      2.00000
    118      -3.1309      2.00000
    119      -2.9351      2.00000
    120      -2.8809      2.00000
    121      -2.8039      2.00000
    122      -2.7636      2.00000
    123      -2.6222      2.00000
    124      -2.5353      2.00000
    125      -2.4783      2.00000
    126      -2.4227      2.00000
    127      -2.3657      2.00000
    128      -2.3336      2.00000
    129      -2.2974      2.00000
    130      -2.2729      2.00000
    131      -2.2430      2.00000
    132      -2.2123      2.00000
    133      -2.1743      2.00000
    134      -2.1129      2.00000
    135      -2.0783      2.00000
    136      -2.0485      2.00000
    137      -2.0133      2.00000
    138      -1.9907      2.00000
    139      -1.9611      2.00000
    140      -1.9290      2.00000
    141      -1.8613      2.00000
    142      -1.8003      2.00000
    143      -1.7546      2.00000
    144      -1.7386      2.00000
    145      -1.4828      2.00000
    146      -1.4495      2.00000
    147      -1.3475      2.00000
    148      -1.2898      2.00000
    149      -1.2341      2.00000
    150      -1.1691      2.00000
    151      -1.1341      2.00000
    152      -1.1055      2.00000
    153      -0.9605      2.00063
    154      -0.8922      2.01188
    155      -0.8310      2.05729
    156      -0.7745      2.02677
    157       3.5959      0.00000
    158       3.6410      0.00000
    159       3.7022      0.00000
    160       3.7619      0.00000
    161       3.8258      0.00000
    162       3.8757      0.00000
    163       3.9055      0.00000
    164       3.9479      0.00000
    165       4.1306      0.00000
    166       4.2147      0.00000
    167       4.2625      0.00000
    168       4.3309      0.00000
    169       5.0681      0.00000
    170       5.4354      0.00000
    171       5.5031      0.00000
    172       5.7123      0.00000
    173       5.8472      0.00000
    174       5.9910      0.00000
    175       6.0467      0.00000
    176       6.1663      0.00000
    177       6.3460      0.00000
    178       6.3969      0.00000
    179       6.4613      0.00000
    180       6.6033      0.00000
    181       7.0562      0.00000
    182       7.1065      0.00000
    183       7.2680      0.00000
    184       7.3402      0.00000
    185       7.6649      0.00000
    186       7.7634      0.00000
    187       7.8532      0.00000
    188       7.9510      0.00000
    189       8.0368      0.00000
    190       8.0690      0.00000
    191       8.1408      0.00000
    192       8.2208      0.00000
    193       8.3414      0.00000
    194       8.3692      0.00000
    195       8.4286      0.00000
    196       8.4800      0.00000
    197       8.6126      0.00000
    198       8.6648      0.00000
    199       8.8267      0.00000
    200       8.9435      0.00000
    201       9.0544      0.00000
    202       9.1179      0.00000
    203       9.1680      0.00000
    204       9.2764      0.00000
    205       9.3047      0.00000
    206       9.4128      0.00000
    207       9.5119      0.00000
    208       9.5722      0.00000
    209       9.6623      0.00000
    210       9.7457      0.00000
    211       9.8164      0.00000
    212       9.8994      0.00000
    213       9.9864      0.00000
    214      10.0332      0.00000
    215      10.1098      0.00000
    216      10.1509      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0428      2.00000
      2     -22.0042      2.00000
      3     -21.9824      2.00000
      4     -21.9597      2.00000
      5     -21.8559      2.00000
      6     -21.8538      2.00000
      7     -21.8360      2.00000
      8     -21.8294      2.00000
      9     -21.8070      2.00000
     10     -21.7998      2.00000
     11     -21.7816      2.00000
     12     -21.7716      2.00000
     13     -20.0449      2.00000
     14     -20.0368      2.00000
     15     -20.0337      2.00000
     16     -20.0321      2.00000
     17     -19.8033      2.00000
     18     -19.7596      2.00000
     19     -19.7124      2.00000
     20     -19.6901      2.00000
     21     -19.5781      2.00000
     22     -19.5606      2.00000
     23     -19.5499      2.00000
     24     -19.5418      2.00000
     25     -19.5153      2.00000
     26     -19.4889      2.00000
     27     -19.4733      2.00000
     28     -19.4719      2.00000
     29     -14.4874      2.00000
     30     -14.4667      2.00000
     31     -14.4647      2.00000
     32     -14.4628      2.00000
     33      -9.9208      2.00000
     34      -9.8908      2.00000
     35      -9.8384      2.00000
     36      -9.8098      2.00000
     37      -9.7193      2.00000
     38      -9.6565      2.00000
     39      -9.6426      2.00000
     40      -9.6177      2.00000
     41      -9.2393      2.00000
     42      -9.1814      2.00000
     43      -9.0572      2.00000
     44      -9.0246      2.00000
     45      -8.6132      2.00000
     46      -8.6037      2.00000
     47      -8.5890      2.00000
     48      -8.5791      2.00000
     49      -8.4781      2.00000
     50      -8.4171      2.00000
     51      -8.3007      2.00000
     52      -8.2600      2.00000
     53      -8.2443      2.00000
     54      -8.1908      2.00000
     55      -8.1110      2.00000
     56      -7.9646      2.00000
     57      -7.5921      2.00000
     58      -7.5276      2.00000
     59      -7.4516      2.00000
     60      -7.4192      2.00000
     61      -7.4182      2.00000
     62      -7.3912      2.00000
     63      -7.3868      2.00000
     64      -7.3546      2.00000
     65      -7.1450      2.00000
     66      -7.1324      2.00000
     67      -7.0825      2.00000
     68      -7.0583      2.00000
     69      -6.7837      2.00000
     70      -6.7303      2.00000
     71      -6.6833      2.00000
     72      -6.6359      2.00000
     73      -6.5883      2.00000
     74      -6.5631      2.00000
     75      -6.4223      2.00000
     76      -6.3958      2.00000
     77      -6.3056      2.00000
     78      -6.2468      2.00000
     79      -6.2124      2.00000
     80      -6.1386      2.00000
     81      -5.9828      2.00000
     82      -5.8485      2.00000
     83      -5.8425      2.00000
     84      -5.7272      2.00000
     85      -5.6909      2.00000
     86      -5.6159      2.00000
     87      -5.5824      2.00000
     88      -5.5565      2.00000
     89      -5.5082      2.00000
     90      -5.4913      2.00000
     91      -5.4291      2.00000
     92      -5.4175      2.00000
     93      -5.1954      2.00000
     94      -5.1619      2.00000
     95      -5.1487      2.00000
     96      -5.0753      2.00000
     97      -4.8645      2.00000
     98      -4.8111      2.00000
     99      -4.7856      2.00000
    100      -4.6898      2.00000
    101      -4.6791      2.00000
    102      -4.6261      2.00000
    103      -4.6240      2.00000
    104      -4.5682      2.00000
    105      -4.5648      2.00000
    106      -4.5113      2.00000
    107      -4.4947      2.00000
    108      -4.4372      2.00000
    109      -4.2503      2.00000
    110      -4.2287      2.00000
    111      -4.1594      2.00000
    112      -4.1434      2.00000
    113      -4.1035      2.00000
    114      -4.0445      2.00000
    115      -4.0236      2.00000
    116      -3.9782      2.00000
    117      -3.6303      2.00000
    118      -3.2884      2.00000
    119      -3.2714      2.00000
    120      -3.1067      2.00000
    121      -2.6443      2.00000
    122      -2.6420      2.00000
    123      -2.5919      2.00000
    124      -2.5393      2.00000
    125      -2.4780      2.00000
    126      -2.4316      2.00000
    127      -2.3988      2.00000
    128      -2.3956      2.00000
    129      -2.3095      2.00000
    130      -2.2701      2.00000
    131      -2.2412      2.00000
    132      -2.2005      2.00000
    133      -2.1933      2.00000
    134      -2.1641      2.00000
    135      -2.1445      2.00000
    136      -2.1197      2.00000
    137      -2.0770      2.00000
    138      -2.0132      2.00000
    139      -1.9755      2.00000
    140      -1.8602      2.00000
    141      -1.8553      2.00000
    142      -1.7267      2.00000
    143      -1.6654      2.00000
    144      -1.6590      2.00000
    145      -1.3649      2.00000
    146      -1.2949      2.00000
    147      -1.2871      2.00000
    148      -1.2718      2.00000
    149      -1.1884      2.00000
    150      -1.1812      2.00000
    151      -1.0935      2.00000
    152      -1.0397      2.00001
    153      -0.9943      2.00010
    154      -0.9061      2.00717
    155      -0.8503      2.03972
    156      -0.8225      2.06411
    157       3.6028      0.00000
    158       3.6735      0.00000
    159       3.7489      0.00000
    160       3.8156      0.00000
    161       3.8479      0.00000
    162       3.8716      0.00000
    163       3.9513      0.00000
    164       3.9866      0.00000
    165       4.0917      0.00000
    166       4.1527      0.00000
    167       4.2195      0.00000
    168       4.3335      0.00000
    169       4.8234      0.00000
    170       5.2869      0.00000
    171       5.2949      0.00000
    172       5.6496      0.00000
    173       6.0300      0.00000
    174       6.0915      0.00000
    175       6.2620      0.00000
    176       6.3019      0.00000
    177       6.5868      0.00000
    178       6.6041      0.00000
    179       6.7457      0.00000
    180       6.8540      0.00000
    181       6.9325      0.00000
    182       7.0514      0.00000
    183       7.1405      0.00000
    184       7.2972      0.00000
    185       7.4427      0.00000
    186       7.5842      0.00000
    187       7.6258      0.00000
    188       7.8730      0.00000
    189       7.9659      0.00000
    190       7.9948      0.00000
    191       8.1631      0.00000
    192       8.1979      0.00000
    193       8.3453      0.00000
    194       8.4219      0.00000
    195       8.4655      0.00000
    196       8.5280      0.00000
    197       8.6283      0.00000
    198       8.7012      0.00000
    199       8.7923      0.00000
    200       8.9038      0.00000
    201       9.0023      0.00000
    202       9.1242      0.00000
    203       9.1625      0.00000
    204       9.2284      0.00000
    205       9.2479      0.00000
    206       9.2978      0.00000
    207       9.3236      0.00000
    208       9.5396      0.00000
    209       9.6531      0.00000
    210       9.7177      0.00000
    211       9.9640      0.00000
    212      10.0206      0.00000
    213      10.0682      0.00000
    214      10.0994      0.00000
    215      10.1430      0.00000
    216      10.1589      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0165      2.00000
      2     -21.9932      2.00000
      3     -21.9653      2.00000
      4     -21.9518      2.00000
      5     -21.8782      2.00000
      6     -21.8757      2.00000
      7     -21.8427      2.00000
      8     -21.8354      2.00000
      9     -21.8123      2.00000
     10     -21.8013      2.00000
     11     -21.7853      2.00000
     12     -21.7759      2.00000
     13     -20.0431      2.00000
     14     -20.0346      2.00000
     15     -20.0324      2.00000
     16     -20.0317      2.00000
     17     -19.7776      2.00000
     18     -19.7488      2.00000
     19     -19.6992      2.00000
     20     -19.6821      2.00000
     21     -19.6024      2.00000
     22     -19.6012      2.00000
     23     -19.5473      2.00000
     24     -19.5450      2.00000
     25     -19.5063      2.00000
     26     -19.5008      2.00000
     27     -19.4686      2.00000
     28     -19.4641      2.00000
     29     -14.4870      2.00000
     30     -14.4656      2.00000
     31     -14.4647      2.00000
     32     -14.4635      2.00000
     33      -9.8351      2.00000
     34      -9.8053      2.00000
     35      -9.7554      2.00000
     36      -9.7146      2.00000
     37      -9.6381      2.00000
     38      -9.6267      2.00000
     39      -9.5855      2.00000
     40      -9.5589      2.00000
     41      -9.3849      2.00000
     42      -9.2988      2.00000
     43      -9.2660      2.00000
     44      -9.2205      2.00000
     45      -8.7192      2.00000
     46      -8.7063      2.00000
     47      -8.5858      2.00000
     48      -8.5763      2.00000
     49      -8.4114      2.00000
     50      -8.3600      2.00000
     51      -8.3026      2.00000
     52      -8.2783      2.00000
     53      -8.2114      2.00000
     54      -8.1349      2.00000
     55      -8.1148      2.00000
     56      -7.9868      2.00000
     57      -7.5389      2.00000
     58      -7.5188      2.00000
     59      -7.4929      2.00000
     60      -7.4701      2.00000
     61      -7.3990      2.00000
     62      -7.3757      2.00000
     63      -7.3632      2.00000
     64      -7.3449      2.00000
     65      -7.0979      2.00000
     66      -7.0913      2.00000
     67      -7.0829      2.00000
     68      -7.0481      2.00000
     69      -6.7519      2.00000
     70      -6.6887      2.00000
     71      -6.6764      2.00000
     72      -6.6446      2.00000
     73      -6.5742      2.00000
     74      -6.5545      2.00000
     75      -6.4770      2.00000
     76      -6.4300      2.00000
     77      -6.3221      2.00000
     78      -6.3089      2.00000
     79      -6.2449      2.00000
     80      -6.2015      2.00000
     81      -5.9884      2.00000
     82      -5.9262      2.00000
     83      -5.8113      2.00000
     84      -5.7784      2.00000
     85      -5.6417      2.00000
     86      -5.6083      2.00000
     87      -5.5733      2.00000
     88      -5.5392      2.00000
     89      -5.5037      2.00000
     90      -5.4848      2.00000
     91      -5.4172      2.00000
     92      -5.3656      2.00000
     93      -5.2247      2.00000
     94      -5.1642      2.00000
     95      -5.1194      2.00000
     96      -5.1059      2.00000
     97      -4.8885      2.00000
     98      -4.8296      2.00000
     99      -4.7758      2.00000
    100      -4.7383      2.00000
    101      -4.6965      2.00000
    102      -4.6689      2.00000
    103      -4.6249      2.00000
    104      -4.6126      2.00000
    105      -4.5833      2.00000
    106      -4.5136      2.00000
    107      -4.4624      2.00000
    108      -4.4259      2.00000
    109      -4.2657      2.00000
    110      -4.2480      2.00000
    111      -4.2405      2.00000
    112      -4.2163      2.00000
    113      -4.1151      2.00000
    114      -4.0406      2.00000
    115      -4.0109      2.00000
    116      -3.8814      2.00000
    117      -3.3343      2.00000
    118      -3.1308      2.00000
    119      -2.9352      2.00000
    120      -2.8808      2.00000
    121      -2.8040      2.00000
    122      -2.7635      2.00000
    123      -2.6218      2.00000
    124      -2.5355      2.00000
    125      -2.4780      2.00000
    126      -2.4229      2.00000
    127      -2.3658      2.00000
    128      -2.3336      2.00000
    129      -2.2974      2.00000
    130      -2.2732      2.00000
    131      -2.2432      2.00000
    132      -2.2121      2.00000
    133      -2.1744      2.00000
    134      -2.1127      2.00000
    135      -2.0782      2.00000
    136      -2.0486      2.00000
    137      -2.0133      2.00000
    138      -1.9908      2.00000
    139      -1.9608      2.00000
    140      -1.9285      2.00000
    141      -1.8611      2.00000
    142      -1.8007      2.00000
    143      -1.7549      2.00000
    144      -1.7384      2.00000
    145      -1.4838      2.00000
    146      -1.4483      2.00000
    147      -1.3483      2.00000
    148      -1.2882      2.00000
    149      -1.2338      2.00000
    150      -1.1712      2.00000
    151      -1.1347      2.00000
    152      -1.1070      2.00000
    153      -0.9558      2.00080
    154      -0.8944      2.01099
    155      -0.8304      2.05782
    156      -0.7751      2.02871
    157       3.5959      0.00000
    158       3.6411      0.00000
    159       3.7018      0.00000
    160       3.7620      0.00000
    161       3.8262      0.00000
    162       3.8759      0.00000
    163       3.9051      0.00000
    164       3.9479      0.00000
    165       4.1308      0.00000
    166       4.2150      0.00000
    167       4.2621      0.00000
    168       4.3310      0.00000
    169       5.0681      0.00000
    170       5.4356      0.00000
    171       5.5035      0.00000
    172       5.7116      0.00000
    173       5.8470      0.00000
    174       5.9915      0.00000
    175       6.0466      0.00000
    176       6.1662      0.00000
    177       6.3455      0.00000
    178       6.3971      0.00000
    179       6.4610      0.00000
    180       6.6042      0.00000
    181       7.0561      0.00000
    182       7.1062      0.00000
    183       7.2679      0.00000
    184       7.3399      0.00000
    185       7.6651      0.00000
    186       7.7628      0.00000
    187       7.8534      0.00000
    188       7.9507      0.00000
    189       8.0370      0.00000
    190       8.0695      0.00000
    191       8.1412      0.00000
    192       8.2215      0.00000
    193       8.3412      0.00000
    194       8.3690      0.00000
    195       8.4292      0.00000
    196       8.4795      0.00000
    197       8.6135      0.00000
    198       8.6650      0.00000
    199       8.8266      0.00000
    200       8.9433      0.00000
    201       9.0524      0.00000
    202       9.1153      0.00000
    203       9.1721      0.00000
    204       9.2757      0.00000
    205       9.3051      0.00000
    206       9.4134      0.00000
    207       9.5107      0.00000
    208       9.5719      0.00000
    209       9.6619      0.00000
    210       9.7460      0.00000
    211       9.8157      0.00000
    212       9.8997      0.00000
    213       9.9872      0.00000
    214      10.0333      0.00000
    215      10.1088      0.00000
    216      10.1517      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0384      2.00000
      2     -22.0111      2.00000
      3     -21.9323      2.00000
      4     -21.9302      2.00000
      5     -21.9005      2.00000
      6     -21.8935      2.00000
      7     -21.8296      2.00000
      8     -21.8238      2.00000
      9     -21.8068      2.00000
     10     -21.7993      2.00000
     11     -21.7890      2.00000
     12     -21.7740      2.00000
     13     -20.0435      2.00000
     14     -20.0347      2.00000
     15     -20.0325      2.00000
     16     -20.0317      2.00000
     17     -19.8126      2.00000
     18     -19.7774      2.00000
     19     -19.6551      2.00000
     20     -19.6457      2.00000
     21     -19.6371      2.00000
     22     -19.6325      2.00000
     23     -19.5344      2.00000
     24     -19.5309      2.00000
     25     -19.4988      2.00000
     26     -19.4781      2.00000
     27     -19.4732      2.00000
     28     -19.4711      2.00000
     29     -14.4873      2.00000
     30     -14.4666      2.00000
     31     -14.4646      2.00000
     32     -14.4627      2.00000
     33      -9.8450      2.00000
     34      -9.7942      2.00000
     35      -9.7737      2.00000
     36      -9.7058      2.00000
     37      -9.6743      2.00000
     38      -9.6380      2.00000
     39      -9.5734      2.00000
     40      -9.5264      2.00000
     41      -9.4222      2.00000
     42      -9.2923      2.00000
     43      -9.2450      2.00000
     44      -9.2042      2.00000
     45      -8.7081      2.00000
     46      -8.6974      2.00000
     47      -8.5790      2.00000
     48      -8.5753      2.00000
     49      -8.4446      2.00000
     50      -8.4293      2.00000
     51      -8.2644      2.00000
     52      -8.2592      2.00000
     53      -8.2133      2.00000
     54      -8.1845      2.00000
     55      -8.0540      2.00000
     56      -7.9384      2.00000
     57      -7.5538      2.00000
     58      -7.5181      2.00000
     59      -7.4886      2.00000
     60      -7.4626      2.00000
     61      -7.4227      2.00000
     62      -7.3796      2.00000
     63      -7.3594      2.00000
     64      -7.3422      2.00000
     65      -7.1068      2.00000
     66      -7.1000      2.00000
     67      -7.0733      2.00000
     68      -7.0400      2.00000
     69      -6.7315      2.00000
     70      -6.6746      2.00000
     71      -6.6703      2.00000
     72      -6.6217      2.00000
     73      -6.5947      2.00000
     74      -6.5831      2.00000
     75      -6.4894      2.00000
     76      -6.4872      2.00000
     77      -6.3049      2.00000
     78      -6.3004      2.00000
     79      -6.2249      2.00000
     80      -6.2184      2.00000
     81      -6.0018      2.00000
     82      -5.9205      2.00000
     83      -5.7781      2.00000
     84      -5.7515      2.00000
     85      -5.6538      2.00000
     86      -5.5926      2.00000
     87      -5.5793      2.00000
     88      -5.5467      2.00000
     89      -5.5110      2.00000
     90      -5.4608      2.00000
     91      -5.4116      2.00000
     92      -5.3731      2.00000
     93      -5.2135      2.00000
     94      -5.1974      2.00000
     95      -5.1005      2.00000
     96      -5.0979      2.00000
     97      -4.8517      2.00000
     98      -4.8304      2.00000
     99      -4.7710      2.00000
    100      -4.7230      2.00000
    101      -4.6761      2.00000
    102      -4.6624      2.00000
    103      -4.6121      2.00000
    104      -4.5611      2.00000
    105      -4.5476      2.00000
    106      -4.5121      2.00000
    107      -4.4849      2.00000
    108      -4.4489      2.00000
    109      -4.2613      2.00000
    110      -4.2404      2.00000
    111      -4.2060      2.00000
    112      -4.2023      2.00000
    113      -4.1598      2.00000
    114      -4.0602      2.00000
    115      -4.0580      2.00000
    116      -4.0020      2.00000
    117      -3.4908      2.00000
    118      -3.2125      2.00000
    119      -3.0639      2.00000
    120      -2.9915      2.00000
    121      -2.6182      2.00000
    122      -2.6126      2.00000
    123      -2.5430      2.00000
    124      -2.5333      2.00000
    125      -2.4465      2.00000
    126      -2.4229      2.00000
    127      -2.4093      2.00000
    128      -2.3025      2.00000
    129      -2.3016      2.00000
    130      -2.2634      2.00000
    131      -2.2496      2.00000
    132      -2.1935      2.00000
    133      -2.1835      2.00000
    134      -2.1645      2.00000
    135      -2.1168      2.00000
    136      -2.1049      2.00000
    137      -2.0173      2.00000
    138      -2.0167      2.00000
    139      -1.9463      2.00000
    140      -1.9211      2.00000
    141      -1.8353      2.00000
    142      -1.8180      2.00000
    143      -1.7749      2.00000
    144      -1.7217      2.00000
    145      -1.4769      2.00000
    146      -1.4480      2.00000
    147      -1.2763      2.00000
    148      -1.2680      2.00000
    149      -1.1796      2.00000
    150      -1.1457      2.00000
    151      -1.0655      2.00000
    152      -1.0293      2.00001
    153      -1.0082      2.00004
    154      -0.8855      2.01486
    155      -0.8642      2.02819
    156      -0.8240      2.06302
    157       3.5489      0.00000
    158       3.5735      0.00000
    159       3.7214      0.00000
    160       3.7605      0.00000
    161       3.8020      0.00000
    162       3.8604      0.00000
    163       3.9232      0.00000
    164       3.9595      0.00000
    165       4.1971      0.00000
    166       4.2071      0.00000
    167       4.2895      0.00000
    168       4.3674      0.00000
    169       4.9107      0.00000
    170       5.3495      0.00000
    171       5.5834      0.00000
    172       5.7682      0.00000
    173       6.0288      0.00000
    174       6.1444      0.00000
    175       6.1577      0.00000
    176       6.3172      0.00000
    177       6.3362      0.00000
    178       6.4111      0.00000
    179       6.5730      0.00000
    180       6.7096      0.00000
    181       6.9491      0.00000
    182       6.9758      0.00000
    183       7.1232      0.00000
    184       7.1963      0.00000
    185       7.6629      0.00000
    186       7.6812      0.00000
    187       7.8113      0.00000
    188       7.9219      0.00000
    189       7.9335      0.00000
    190       8.0563      0.00000
    191       8.0915      0.00000
    192       8.1280      0.00000
    193       8.2223      0.00000
    194       8.2394      0.00000
    195       8.3937      0.00000
    196       8.5056      0.00000
    197       8.5411      0.00000
    198       8.6686      0.00000
    199       8.8151      0.00000
    200       8.8988      0.00000
    201       8.9023      0.00000
    202       9.0844      0.00000
    203       9.1824      0.00000
    204       9.2057      0.00000
    205       9.2533      0.00000
    206       9.4717      0.00000
    207       9.5551      0.00000
    208       9.6845      0.00000
    209       9.7509      0.00000
    210       9.8046      0.00000
    211       9.8855      0.00000
    212       9.9221      0.00000
    213       9.9911      0.00000
    214      10.0892      0.00000
    215      10.1255      0.00000
    216      10.2176      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0164      2.00000
      2     -21.9932      2.00000
      3     -21.9653      2.00000
      4     -21.9519      2.00000
      5     -21.8779      2.00000
      6     -21.8760      2.00000
      7     -21.8426      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7758      2.00000
     13     -20.0432      2.00000
     14     -20.0341      2.00000
     15     -20.0326      2.00000
     16     -20.0319      2.00000
     17     -19.7776      2.00000
     18     -19.7488      2.00000
     19     -19.6992      2.00000
     20     -19.6822      2.00000
     21     -19.6023      2.00000
     22     -19.6012      2.00000
     23     -19.5472      2.00000
     24     -19.5451      2.00000
     25     -19.5063      2.00000
     26     -19.5008      2.00000
     27     -19.4686      2.00000
     28     -19.4641      2.00000
     29     -14.4870      2.00000
     30     -14.4656      2.00000
     31     -14.4646      2.00000
     32     -14.4635      2.00000
     33      -9.8352      2.00000
     34      -9.8050      2.00000
     35      -9.7554      2.00000
     36      -9.7151      2.00000
     37      -9.6380      2.00000
     38      -9.6265      2.00000
     39      -9.5851      2.00000
     40      -9.5591      2.00000
     41      -9.3848      2.00000
     42      -9.2990      2.00000
     43      -9.2661      2.00000
     44      -9.2205      2.00000
     45      -8.7193      2.00000
     46      -8.7063      2.00000
     47      -8.5857      2.00000
     48      -8.5762      2.00000
     49      -8.4114      2.00000
     50      -8.3605      2.00000
     51      -8.3031      2.00000
     52      -8.2772      2.00000
     53      -8.2110      2.00000
     54      -8.1369      2.00000
     55      -8.1134      2.00000
     56      -7.9869      2.00000
     57      -7.5389      2.00000
     58      -7.5191      2.00000
     59      -7.4927      2.00000
     60      -7.4695      2.00000
     61      -7.3985      2.00000
     62      -7.3763      2.00000
     63      -7.3634      2.00000
     64      -7.3448      2.00000
     65      -7.1038      2.00000
     66      -7.0909      2.00000
     67      -7.0761      2.00000
     68      -7.0495      2.00000
     69      -6.7519      2.00000
     70      -6.6881      2.00000
     71      -6.6775      2.00000
     72      -6.6441      2.00000
     73      -6.5743      2.00000
     74      -6.5545      2.00000
     75      -6.4766      2.00000
     76      -6.4301      2.00000
     77      -6.3223      2.00000
     78      -6.3088      2.00000
     79      -6.2449      2.00000
     80      -6.2016      2.00000
     81      -5.9886      2.00000
     82      -5.9262      2.00000
     83      -5.8111      2.00000
     84      -5.7785      2.00000
     85      -5.6413      2.00000
     86      -5.6084      2.00000
     87      -5.5736      2.00000
     88      -5.5392      2.00000
     89      -5.5032      2.00000
     90      -5.4850      2.00000
     91      -5.4175      2.00000
     92      -5.3655      2.00000
     93      -5.2238      2.00000
     94      -5.1649      2.00000
     95      -5.1203      2.00000
     96      -5.1053      2.00000
     97      -4.8881      2.00000
     98      -4.8295      2.00000
     99      -4.7762      2.00000
    100      -4.7382      2.00000
    101      -4.6962      2.00000
    102      -4.6691      2.00000
    103      -4.6248      2.00000
    104      -4.6127      2.00000
    105      -4.5833      2.00000
    106      -4.5135      2.00000
    107      -4.4625      2.00000
    108      -4.4259      2.00000
    109      -4.2655      2.00000
    110      -4.2479      2.00000
    111      -4.2408      2.00000
    112      -4.2162      2.00000
    113      -4.1151      2.00000
    114      -4.0407      2.00000
    115      -4.0109      2.00000
    116      -3.8815      2.00000
    117      -3.3343      2.00000
    118      -3.1308      2.00000
    119      -2.9352      2.00000
    120      -2.8805      2.00000
    121      -2.8040      2.00000
    122      -2.7638      2.00000
    123      -2.6222      2.00000
    124      -2.5350      2.00000
    125      -2.4786      2.00000
    126      -2.4227      2.00000
    127      -2.3657      2.00000
    128      -2.3336      2.00000
    129      -2.2975      2.00000
    130      -2.2730      2.00000
    131      -2.2433      2.00000
    132      -2.2121      2.00000
    133      -2.1744      2.00000
    134      -2.1128      2.00000
    135      -2.0782      2.00000
    136      -2.0484      2.00000
    137      -2.0130      2.00000
    138      -1.9909      2.00000
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    140      -1.9284      2.00000
    141      -1.8612      2.00000
    142      -1.8004      2.00000
    143      -1.7548      2.00000
    144      -1.7388      2.00000
    145      -1.4826      2.00000
    146      -1.4492      2.00000
    147      -1.3489      2.00000
    148      -1.2884      2.00000
    149      -1.2334      2.00000
    150      -1.1694      2.00000
    151      -1.1370      2.00000
    152      -1.1068      2.00000
    153      -0.9558      2.00080
    154      -0.8935      2.01134
    155      -0.8306      2.05767
    156      -0.7753      2.02939
    157       3.5960      0.00000
    158       3.6410      0.00000
    159       3.7020      0.00000
    160       3.7621      0.00000
    161       3.8260      0.00000
    162       3.8756      0.00000
    163       3.9054      0.00000
    164       3.9479      0.00000
    165       4.1307      0.00000
    166       4.2148      0.00000
    167       4.2623      0.00000
    168       4.3309      0.00000
    169       5.0682      0.00000
    170       5.4355      0.00000
    171       5.5033      0.00000
    172       5.7117      0.00000
    173       5.8474      0.00000
    174       5.9910      0.00000
    175       6.0469      0.00000
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    179       6.4615      0.00000
    180       6.6033      0.00000
    181       7.0560      0.00000
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    183       7.2679      0.00000
    184       7.3403      0.00000
    185       7.6648      0.00000
    186       7.7629      0.00000
    187       7.8528      0.00000
    188       7.9513      0.00000
    189       8.0370      0.00000
    190       8.0702      0.00000
    191       8.1407      0.00000
    192       8.2212      0.00000
    193       8.3409      0.00000
    194       8.3692      0.00000
    195       8.4283      0.00000
    196       8.4790      0.00000
    197       8.6126      0.00000
    198       8.6649      0.00000
    199       8.8284      0.00000
    200       8.9469      0.00000
    201       9.0529      0.00000
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    204       9.2749      0.00000
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    206       9.4124      0.00000
    207       9.5113      0.00000
    208       9.5729      0.00000
    209       9.6617      0.00000
    210       9.7473      0.00000
    211       9.8148      0.00000
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    213       9.9862      0.00000
    214      10.0336      0.00000
    215      10.1093      0.00000
    216      10.1508      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0166      2.00000
      2     -21.9930      2.00000
      3     -21.9655      2.00000
      4     -21.9517      2.00000
      5     -21.8781      2.00000
      6     -21.8760      2.00000
      7     -21.8426      2.00000
      8     -21.8352      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7758      2.00000
     13     -20.0431      2.00000
     14     -20.0342      2.00000
     15     -20.0328      2.00000
     16     -20.0317      2.00000
     17     -19.7777      2.00000
     18     -19.7485      2.00000
     19     -19.6995      2.00000
     20     -19.6818      2.00000
     21     -19.6025      2.00000
     22     -19.6014      2.00000
     23     -19.5472      2.00000
     24     -19.5449      2.00000
     25     -19.5061      2.00000
     26     -19.5010      2.00000
     27     -19.4689      2.00000
     28     -19.4639      2.00000
     29     -14.4870      2.00000
     30     -14.4656      2.00000
     31     -14.4646      2.00000
     32     -14.4635      2.00000
     33      -9.8352      2.00000
     34      -9.8052      2.00000
     35      -9.7552      2.00000
     36      -9.7152      2.00000
     37      -9.6380      2.00000
     38      -9.6264      2.00000
     39      -9.5852      2.00000
     40      -9.5591      2.00000
     41      -9.3849      2.00000
     42      -9.2986      2.00000
     43      -9.2663      2.00000
     44      -9.2206      2.00000
     45      -8.7178      2.00000
     46      -8.7078      2.00000
     47      -8.5845      2.00000
     48      -8.5775      2.00000
     49      -8.4113      2.00000
     50      -8.3597      2.00000
     51      -8.3036      2.00000
     52      -8.2774      2.00000
     53      -8.2123      2.00000
     54      -8.1348      2.00000
     55      -8.1134      2.00000
     56      -7.9876      2.00000
     57      -7.5385      2.00000
     58      -7.5191      2.00000
     59      -7.4926      2.00000
     60      -7.4703      2.00000
     61      -7.3984      2.00000
     62      -7.3760      2.00000
     63      -7.3638      2.00000
     64      -7.3450      2.00000
     65      -7.1012      2.00000
     66      -7.0923      2.00000
     67      -7.0761      2.00000
     68      -7.0507      2.00000
     69      -6.7522      2.00000
     70      -6.6884      2.00000
     71      -6.6773      2.00000
     72      -6.6444      2.00000
     73      -6.5742      2.00000
     74      -6.5535      2.00000
     75      -6.4767      2.00000
     76      -6.4296      2.00000
     77      -6.3224      2.00000
     78      -6.3094      2.00000
     79      -6.2449      2.00000
     80      -6.2017      2.00000
     81      -5.9881      2.00000
     82      -5.9266      2.00000
     83      -5.8111      2.00000
     84      -5.7790      2.00000
     85      -5.6412      2.00000
     86      -5.6082      2.00000
     87      -5.5737      2.00000
     88      -5.5394      2.00000
     89      -5.5031      2.00000
     90      -5.4847      2.00000
     91      -5.4171      2.00000
     92      -5.3655      2.00000
     93      -5.2255      2.00000
     94      -5.1651      2.00000
     95      -5.1192      2.00000
     96      -5.1056      2.00000
     97      -4.8879      2.00000
     98      -4.8296      2.00000
     99      -4.7758      2.00000
    100      -4.7382      2.00000
    101      -4.6964      2.00000
    102      -4.6690      2.00000
    103      -4.6250      2.00000
    104      -4.6126      2.00000
    105      -4.5832      2.00000
    106      -4.5136      2.00000
    107      -4.4624      2.00000
    108      -4.4259      2.00000
    109      -4.2656      2.00000
    110      -4.2478      2.00000
    111      -4.2405      2.00000
    112      -4.2164      2.00000
    113      -4.1150      2.00000
    114      -4.0407      2.00000
    115      -4.0113      2.00000
    116      -3.8816      2.00000
    117      -3.3344      2.00000
    118      -3.1307      2.00000
    119      -2.9352      2.00000
    120      -2.8807      2.00000
    121      -2.8040      2.00000
    122      -2.7636      2.00000
    123      -2.6220      2.00000
    124      -2.5356      2.00000
    125      -2.4780      2.00000
    126      -2.4229      2.00000
    127      -2.3658      2.00000
    128      -2.3336      2.00000
    129      -2.2972      2.00000
    130      -2.2732      2.00000
    131      -2.2433      2.00000
    132      -2.2125      2.00000
    133      -2.1744      2.00000
    134      -2.1126      2.00000
    135      -2.0784      2.00000
    136      -2.0485      2.00000
    137      -2.0132      2.00000
    138      -1.9910      2.00000
    139      -1.9608      2.00000
    140      -1.9282      2.00000
    141      -1.8612      2.00000
    142      -1.8004      2.00000
    143      -1.7551      2.00000
    144      -1.7386      2.00000
    145      -1.4829      2.00000
    146      -1.4488      2.00000
    147      -1.3475      2.00000
    148      -1.2901      2.00000
    149      -1.2343      2.00000
    150      -1.1689      2.00000
    151      -1.1363      2.00000
    152      -1.1058      2.00000
    153      -0.9574      2.00074
    154      -0.8919      2.01198
    155      -0.8324      2.05607
    156      -0.7744      2.02662
    157       3.5959      0.00000
    158       3.6411      0.00000
    159       3.7020      0.00000
    160       3.7619      0.00000
    161       3.8260      0.00000
    162       3.8761      0.00000
    163       3.9050      0.00000
    164       3.9479      0.00000
    165       4.1308      0.00000
    166       4.2148      0.00000
    167       4.2621      0.00000
    168       4.3310      0.00000
    169       5.0680      0.00000
    170       5.4355      0.00000
    171       5.5035      0.00000
    172       5.7120      0.00000
    173       5.8474      0.00000
    174       5.9909      0.00000
    175       6.0468      0.00000
    176       6.1659      0.00000
    177       6.3453      0.00000
    178       6.3969      0.00000
    179       6.4616      0.00000
    180       6.6042      0.00000
    181       7.0563      0.00000
    182       7.1057      0.00000
    183       7.2682      0.00000
    184       7.3404      0.00000
    185       7.6644      0.00000
    186       7.7636      0.00000
    187       7.8529      0.00000
    188       7.9512      0.00000
    189       8.0370      0.00000
    190       8.0693      0.00000
    191       8.1409      0.00000
    192       8.2214      0.00000
    193       8.3413      0.00000
    194       8.3700      0.00000
    195       8.4286      0.00000
    196       8.4791      0.00000
    197       8.6119      0.00000
    198       8.6653      0.00000
    199       8.8266      0.00000
    200       8.9436      0.00000
    201       9.0547      0.00000
    202       9.1160      0.00000
    203       9.1680      0.00000
    204       9.2756      0.00000
    205       9.3058      0.00000
    206       9.4146      0.00000
    207       9.5108      0.00000
    208       9.5730      0.00000
    209       9.6616      0.00000
    210       9.7466      0.00000
    211       9.8145      0.00000
    212       9.9000      0.00000
    213       9.9867      0.00000
    214      10.0335      0.00000
    215      10.1091      0.00000
    216      10.1508      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.663
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.623   0.086   0.000   0.708
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.651   0.000   3.883
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.950 131.269  39.663 249.882

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.54: real time    7.55
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.93141 -2965.41718 -3818.55663    -0.05069    -0.10206    -0.09248
  Hartree  3196.53329  3661.01776  3275.19102    -0.00469     0.06961    -0.06003
  E(xc)   -1437.41710 -1435.01906 -1436.89334     0.00017     0.00110    -0.00026
  Local   -3195.05124 -4499.71757 -3309.97422     0.03353    -0.08835     0.16799
  n-local  -948.40259  -979.47014  -965.31555     0.00083     0.01311    -0.00347
  augment   313.69502   319.29922   317.86216     0.00052     0.00085     0.00013
  Kinetic  5261.27663  5254.44606  5293.36266     0.00366    -0.00492    -0.00010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89634     0.33283     0.86985    -0.01667    -0.11065     0.01178
  in kB       1.87934     0.69785     1.82380    -0.03494    -0.23200     0.02471
  external pressure =        1.47 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.682E-03 0.346E-03 0.106E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.447E-03 0.406E-03 -.750E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.366E-04 -.749E-04 0.111E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.314E-03 -.624E-03 -.777E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   -.173E-03 0.103E-02 0.101E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.788E-03 -.114E-02 -.102E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.111E-03 0.563E-03 0.262E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.565E-03 -.529E-03 -.784E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.477E-05 -.100E-03 0.411E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.468E-03 0.861E-03 -.265E-04
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.144E-03 -.657E-03 0.559E-03
   0.759E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.120E+02 0.195E+02   0.492E-03 0.239E-02 -.763E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.414E-04 -.218E-03 0.262E-03
   0.641E+02 0.752E+02 0.128E+03   -.471E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.834E-04 -.339E-03 0.559E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.420E-03 0.760E-04 0.752E-03
   0.641E+02 -.752E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.188E-02 0.117E-02 -.102E-02
   -.820E+02 -.160E+03 -.483E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.707E-03 -.178E-03 0.524E-03
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.404E-03 0.572E-03 -.382E-03
   -.820E+02 0.160E+03 -.484E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.118E-03 -.120E-02 0.569E-03
   0.820E+02 -.160E+03 -.483E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.620E-03 0.570E-04 -.399E-03
   0.996E+01 -.161E+03 0.414E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.339E+02   -.207E-03 -.161E-03 -.141E-03
   -.996E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.338E+02   -.707E-04 0.188E-03 0.126E-03
   0.995E+01 0.161E+03 0.414E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   0.482E-03 -.173E-02 0.528E-03
   -.995E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   0.370E-04 0.158E-03 0.168E-04
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   -.116E-03 0.177E-03 0.414E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.494E+01 0.395E+01   0.510E-03 -.567E-03 -.466E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.274E-03 0.653E-03 0.964E-04
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.451E-03 -.534E-03 -.618E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   -.153E-03 -.240E-03 0.450E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.271E-03 0.237E-03 -.180E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.975E-05 -.293E-03 0.851E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.636E+01   -.745E-03 0.966E-03 -.747E-03
   -.271E+02 0.110E+03 -.467E+01   0.274E+02 -.118E+03 0.453E+01   -.289E+00 0.777E+01 0.151E+00   0.178E-03 0.203E-03 -.983E-04
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   -.619E-04 0.236E-03 -.755E-04
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.290E+00 -.777E+01 0.151E+00   0.179E-03 -.582E-03 0.400E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.290E+00 0.777E+01 0.151E+00   0.126E-03 -.169E-03 -.143E-03
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.153E-04 0.233E-04 0.739E-04
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.427E-04 -.217E-03 -.566E-04
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.688E-04 0.177E-03 0.150E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.204E-03 -.204E-03 -.238E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.541E-04 -.933E-04 0.154E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.558E-04 0.140E-03 -.574E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.524E-04 -.186E-03 0.190E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.908E-04 0.814E-04 -.118E-03
   -.709E+01 0.548E+02 -.744E+00   0.740E+01 -.605E+02 0.646E+00   -.312E+00 0.569E+01 0.946E-01   -.484E-04 0.182E-03 -.441E-04
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   -.102E-04 0.264E-04 -.601E-04
   -.709E+01 -.548E+02 -.748E+00   0.740E+01 0.605E+02 0.650E+00   -.312E+00 -.569E+01 0.944E-01   0.160E-03 0.111E-03 0.346E-04
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   0.185E-04 -.852E-04 -.632E-04
   -.117E+02 -.278E+02 0.234E+02   0.123E+02 0.338E+02 -.260E+02   -.510E+00 -.593E+01 0.257E+01   -.219E-03 -.446E-03 0.306E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.629E-04 0.113E-03 -.111E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.428E-04 -.210E-03 -.719E-05
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.689E-04 -.303E-06 -.228E-04
   0.360E+01 0.244E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.280E-03 0.289E-03 0.538E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.488E-04 0.271E-04 -.243E-03
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.668E-04 -.248E-04 -.520E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.677E-04 -.915E-04 -.773E-04
   -.389E+02 0.807E+00 -.191E+02   0.436E+02 -.180E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.707E-03 -.235E-04 0.138E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.704E-05 0.442E-04 0.828E-05
   -.389E+02 -.804E+00 -.191E+02   0.436E+02 0.180E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.462E-04 -.200E-03 -.643E-04
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.375E-04 -.253E-04 -.156E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.831E+00 -.615E+01 -.347E+01   0.414E-03 -.149E-02 -.151E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.464E-05 0.231E-04 0.479E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.993E-04 -.181E-03 0.523E-05
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.239E-05 0.265E-04 0.662E-04
   0.156E+02 0.325E+02 -.312E+02   -.151E+02 -.381E+02 0.361E+02   -.446E+00 0.535E+01 -.478E+01   0.325E-04 0.115E-02 -.920E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.139E-04 0.184E-04 0.636E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.149E-03 0.434E-04 -.258E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.221E-04 -.661E-04 0.517E-04
   -.511E+02 0.376E+00 0.464E+02   0.561E+02 0.870E-01 -.493E+02   -.496E+01 -.466E+00 0.295E+01   -.355E-02 -.169E-02 0.363E-02
   0.511E+02 -.345E+00 0.463E+02   -.561E+02 -.116E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.539E-04 0.320E-03 -.511E-03
   -.511E+02 -.353E+00 0.463E+02   0.561E+02 -.106E+00 -.493E+02   -.495E+01 0.465E+00 0.294E+01   -.210E-03 -.619E-03 -.268E-03
   0.511E+02 0.346E+00 0.463E+02   -.561E+02 0.114E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.294E-03 -.236E-03 -.162E-03
   0.140E+03 0.199E+02 0.458E+01   -.168E+03 -.248E+02 -.203E+02   0.276E+02 0.501E+01 0.157E+02   0.217E-02 -.241E-02 0.189E-02
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.772E-04 0.160E-03 -.184E-03
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.519E-03 -.299E-03 -.103E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.365E-04 -.226E-03 0.133E-03
   -.310E+02 0.555E+01 -.111E+01   0.304E+02 -.570E+01 0.988E+00   0.642E+00 0.145E+00 0.117E+00   0.504E-03 0.612E-03 0.156E-02
   0.310E+02 -.554E+01 -.111E+01   -.304E+02 0.568E+01 0.994E+00   -.639E+00 -.144E+00 0.115E+00   -.154E-02 0.155E-02 -.116E-02
   -.310E+02 -.556E+01 -.112E+01   0.304E+02 0.570E+01 0.996E+00   0.642E+00 -.145E+00 0.117E+00   0.208E-03 -.332E-03 0.101E-02
   0.310E+02 0.550E+01 -.108E+01   -.304E+02 -.564E+01 0.963E+00   -.645E+00 0.137E+00 0.118E+00   0.235E-02 -.132E-02 -.638E-03
 -----------------------------------------------------------------------------------------------
   -.128E-01 -.729E-01 -.870E+02   -.231E-12 -.281E-12 0.131E-12   0.139E-01 0.793E-01 0.868E+02   -.338E-02 -.459E-02 0.526E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008577      0.000478      0.002199
      5.85174      4.41008      7.77832         0.008514     -0.000961      0.002846
      7.23227      0.58482      2.05292        -0.008430     -0.000206      0.002636
      1.49040      7.06570      7.77832         0.008506      0.000118      0.002372
      1.17849      1.78907      2.03720        -0.002167      0.006914      0.002383
      7.54419      5.86146      7.76259         0.002072     -0.006611      0.002599
      5.53982      2.03619      2.03720        -0.001871     -0.006409      0.003176
      3.18285      5.61433      7.76259         0.002437      0.006276      0.001825
      3.88750      5.58035      0.47905        -0.001811      0.001249     -0.001440
      4.83517      2.07017      6.20445         0.000973     -0.000810     -0.001278
      8.24884      5.89543      0.47905        -0.001400     -0.001370     -0.000614
      0.47384      1.75509      6.20445         0.006311      0.004474     -0.000283
      2.19921      7.04183      0.44383         0.003015     -0.000437     -0.000892
      6.52346      0.60869      6.16923        -0.003890      0.000422     -0.000071
      6.56055      4.43396      0.44383         0.002997      0.000328     -0.000241
      2.16213      3.21657      6.16923        -0.001227      0.002827     -0.003358
      4.95944      4.93485      3.06032         0.002193     -0.004510     -0.005531
      3.76324      2.71567      8.78572        -0.001736      0.004600     -0.006152
      0.59810      6.54093      3.06032         0.002287      0.003088     -0.006162
      8.12457      1.10959      8.78572        -0.002104     -0.004680     -0.005530
      4.40000      4.87738      5.22096         0.000072     -0.006289      0.002064
      4.32268      2.77314     10.94636         0.000120      0.006210      0.002629
      0.03866      6.59841      5.22096         0.000180      0.005801      0.002887
      8.68401      1.05212     10.94636         0.000243     -0.006295      0.001913
      2.37244      2.12406      1.73943         0.014517     -0.016241     -0.013963
      6.35023      5.52646      7.46483        -0.014659      0.016561     -0.013574
      6.73378      1.70120      1.73943         0.014559      0.015705     -0.013593
      1.98889      5.94933      7.46483        -0.014659     -0.015582     -0.013728
      2.81168      6.04831      0.95156        -0.005322     -0.007049      0.013023
      5.91099      1.60222      6.67695         0.006594      0.006293      0.012662
      7.17302      5.42748      0.95156        -0.005125      0.007083      0.012484
      1.54966      2.22304      6.67695         0.000111     -0.013614      0.014032
      4.70718      4.30298      4.13649        -0.001103      0.014701      0.005312
      4.01549      3.34754      9.86189         0.000805     -0.014685      0.005054
      0.34584      7.17281      4.13649        -0.000893     -0.013717      0.005905
      8.37683      0.47772      9.86189         0.000732      0.014804      0.004842
      2.98832      1.39735      1.17067        -0.000998      0.002167      0.001044
      5.73435      6.25318      6.89606         0.001018     -0.002102      0.001100
      7.34966      2.42791      1.17067        -0.000914     -0.002207      0.001003
      1.37301      5.22261      6.89606         0.001178      0.002110      0.001106
      2.37727      5.57205      1.85315         0.000315      0.001149     -0.000554
      6.34540      2.07847      7.57855        -0.000221     -0.001211     -0.000494
      6.73861      5.90374      1.85315         0.000267     -0.001046     -0.000491
      1.98406      1.74679      7.57855         0.000570      0.001502     -0.000215
      4.76269      3.19589      4.11436        -0.000144      0.000832     -0.001172
      3.95998      4.45464      9.83976         0.000207     -0.000970     -0.001227
      0.40136      0.62937      4.11436        -0.000440     -0.000948     -0.000763
      8.32132      7.02115      9.83976         0.000237      0.000940     -0.001242
      0.71609      4.85159      3.46300        -0.000939      0.003462      0.001121
      8.00658      2.79893      9.18840         0.000840     -0.002641      0.001351
      5.07743      6.62420      3.46300        -0.000756     -0.002254      0.001409
      3.64524      1.02633      9.18840         0.000704      0.002432      0.001334
      0.74117      3.15247      3.13074        -0.002674      0.006196      0.007360
      7.98150      4.49805      8.85614         0.002911     -0.007639      0.008058
      5.10251      0.67279      3.13074        -0.002779     -0.007627      0.007892
      3.62016      6.97773      8.85614         0.002793      0.007559      0.007806
      1.38574      3.72703      4.60455        -0.003046      0.001911     -0.005233
      7.33694      3.92350     10.32994         0.002764     -0.002718     -0.006996
      5.74708      0.09823      4.60455        -0.002528     -0.002562     -0.006764
      2.97560      7.55229     10.32994         0.002760      0.002689     -0.007005
      7.95018      4.68042      4.99747         0.000674      0.013194     -0.017855
      0.77249      2.97011     10.72287        -0.003640      0.003827     -0.001621
      3.58884      6.79537      4.99747         0.003657      0.003948     -0.001542
      5.13383      0.85515     10.72287        -0.003582     -0.003878     -0.001617
      8.13240      3.03899      5.17369         0.013403     -0.167690      0.120133
      0.59027      4.61903     10.89909         0.000651     -0.006858     -0.003889
      3.77106      0.79377      5.17369        -0.000676     -0.006758     -0.003787
      4.95161      6.85675     10.89909         0.000661      0.006798     -0.003884
      0.63090      3.88174      3.88237         0.008355     -0.005152     -0.003348
      8.09177      3.76879      9.60776        -0.009231      0.005374     -0.001295
      4.99224      7.59405      3.88237         0.009266      0.005260     -0.001555
      3.73043      0.05648      9.60776        -0.009328     -0.005338     -0.001176
      8.04581      3.79255      4.47702        -0.024257      0.153932     -0.105648
      0.67686      3.85797     10.20242         0.010606      0.004163      0.003622
      3.68447      0.03271      4.47702        -0.010437      0.004097      0.003702
      5.03820      7.61781     10.20242         0.010683     -0.004177      0.003172
      4.72373      3.82033      1.26521         0.000547      0.000556     -0.002239
      3.99894      3.83020      6.99060        -0.001272     -0.001156     -0.001478
      0.36239      0.00493      1.26521         0.000560     -0.000596     -0.001981
      8.36028      7.64559      6.99060        -0.000029      0.002963     -0.002581
 -----------------------------------------------------------------------------------
    total drift:                               -0.002343      0.001800     -0.158657


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62132221 eV

  energy  without entropy=     -482.63843835  energy(sigma->0) =     -482.62702759

 d Force =-0.4436787E-03[-0.116E-02, 0.270E-03]  d Energy =-0.4434746E-03-0.204E-06
 d Force =-0.3988641E+00[-0.399E+00,-0.399E+00]  d Ewald  =-0.3988812E+00 0.171E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  56/ 66
  Displacement:        1/  2
  Total:             111/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.92: real time    0.92
     LOOP+:  cpu time   34.37: real time   34.68


----------------------------------------- Iteration  113(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.20: real time    5.21
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.30: real time    5.30

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.3441345E-04  (-0.5001496E-02)
 number of electron     312.0020665 magnetization 
 augmentation part       51.5853928 magnetization 

 Broyden mixing:
  rms(total) = 0.11965E-01    rms(broyden)= 0.11956E-01
  rms(prec ) = 0.13515E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.38560475
  -Hartree energ DENC   =    -10132.55026153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33257237
  PAW double counting   =     28143.81202946   -28904.95458548
  entropy T*S    EENTRO =         0.01742833
  eigenvalues    EBANDS =     -2544.28213342
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62135654 eV

  energy without entropy =     -482.63878487  energy(sigma->0) =     -482.62716598


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  113(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.51: real time    5.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.59: real time    5.60

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.1060616E-03  (-0.7447196E-04)
 number of electron     312.0020665 magnetization 
 augmentation part       51.5860581 magnetization 

 Broyden mixing:
  rms(total) = 0.63699E-02    rms(broyden)= 0.63681E-02
  rms(prec ) = 0.70617E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7469
  1.7469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.38560475
  -Hartree energ DENC   =    -10132.39319504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32322916
  PAW double counting   =     28142.06281556   -28903.19991389
  entropy T*S    EENTRO =         0.01736663
  eigenvalues    EBANDS =     -2544.43514662
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62125048 eV

  energy without entropy =     -482.63861710  energy(sigma->0) =     -482.62703935


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  113(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.43: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.51: real time    5.52

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.1829274E-04  (-0.2087812E-04)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5863108 magnetization 

 Broyden mixing:
  rms(total) = 0.22117E-02    rms(broyden)= 0.22104E-02
  rms(prec ) = 0.25385E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4803
  1.0514  1.9093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.38560475
  -Hartree energ DENC   =    -10132.31563866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31894211
  PAW double counting   =     28140.64429448   -28901.78107533
  entropy T*S    EENTRO =         0.01733734
  eigenvalues    EBANDS =     -2544.50868585
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62123218 eV

  energy without entropy =     -482.63856952  energy(sigma->0) =     -482.62701130


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  113(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.70: real time    5.71
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.78: real time    5.80

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) : 0.3076203E-05  (-0.2544231E-05)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5861847 magnetization 

 Broyden mixing:
  rms(total) = 0.11639E-02    rms(broyden)= 0.11637E-02
  rms(prec ) = 0.12594E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5082
  2.3499  1.0874  1.0874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.38560475
  -Hartree energ DENC   =    -10132.32531050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31982770
  PAW double counting   =     28140.34241496   -28901.48070596
  entropy T*S    EENTRO =         0.01736957
  eigenvalues    EBANDS =     -2544.49841861
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62122911 eV

  energy without entropy =     -482.63859868  energy(sigma->0) =     -482.62701896


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  113(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.57: real time    5.57
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.61: real time    5.62

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) :-0.9075102E-06  (-0.6782402E-06)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5861847 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.38560475
  -Hartree energ DENC   =    -10132.31230262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31933426
  PAW double counting   =     28140.00999770   -28901.14802831
  entropy T*S    EENTRO =         0.01737767
  eigenvalues    EBANDS =     -2544.51120244
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62123001 eV

  energy without entropy =     -482.63860769  energy(sigma->0) =     -482.62702257


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8692
   2-  1s   -505.8689
   3-  1s   -505.8694
   4-  1s   -505.8695
   5-  1s   -506.0268
   6-  1s   -506.0266
   7-  1s   -506.0270
   8-  1s   -506.0271
   9-  1s   -506.0322
  10-  1s   -506.0326
  11-  1s   -506.0322
  12-  1s   -506.0363
  13-  1s   -506.1471
  14-  1s   -506.1480
  15-  1s   -506.1470
  16-  1s   -506.1483
  17-  1s   -505.9736
  18-  1s   -505.9744
  19-  1s   -505.9741
  20-  1s   -505.9746
  21-  1s   -505.9161
  22-  1s   -505.9166
  23-  1s   -505.9165
  24-  1s   -505.9168
  25-  1s   -267.2570
  26-  1s   -267.2570
  27-  1s   -267.2572
  28-  1s   -267.2574
  29-  1s   -267.3741
  30-  1s   -267.3749
  31-  1s   -267.3740
  32-  1s   -267.3768
  33-  1s   -267.2748
  34-  1s   -267.2753
  35-  1s   -267.2754
  36-  1s   -267.2755
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3110
  70-  1s   -378.3145
  71-  1s   -378.3146
  72-  1s   -378.3145
  73-  1s   -376.6171
  74-  1s   -376.6143
  75-  1s   -376.6142
  76-  1s   -376.6142
  77-  1s  -9518.5440  2s  -1151.9880  2p   -997.6383  3s   -123.5722  3p    -77.7695
     
  78-  1s  -9518.5433  2s  -1151.9873  2p   -997.6376  3s   -123.5718  3p    -77.7692
     
  79-  1s  -9518.5442  2s  -1151.9882  2p   -997.6385  3s   -123.5723  3p    -77.7696
     
  80-  1s  -9518.5439  2s  -1151.9879  2p   -997.6382  3s   -123.5724  3p    -77.7698
     

 E-fermi :  -0.6834     XC(G=0):  -8.6686     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0701      2.00000
      2     -22.0267      2.00000
      3     -21.9427      2.00000
      4     -21.9404      2.00000
      5     -21.8687      2.00000
      6     -21.8677      2.00000
      7     -21.8352      2.00000
      8     -21.8232      2.00000
      9     -21.8087      2.00000
     10     -21.7900      2.00000
     11     -21.7843      2.00000
     12     -21.7674      2.00000
     13     -20.0405      2.00000
     14     -20.0337      2.00000
     15     -20.0315      2.00000
     16     -20.0235      2.00000
     17     -19.8461      2.00000
     18     -19.7958      2.00000
     19     -19.6594      2.00000
     20     -19.6548      2.00000
     21     -19.5997      2.00000
     22     -19.5811      2.00000
     23     -19.5563      2.00000
     24     -19.5426      2.00000
     25     -19.5184      2.00000
     26     -19.4685      2.00000
     27     -19.4673      2.00000
     28     -19.4650      2.00000
     29     -14.4690      2.00000
     30     -14.4658      2.00000
     31     -14.4614      2.00000
     32     -14.4421      2.00000
     33      -9.9371      2.00000
     34      -9.8833      2.00000
     35      -9.8641      2.00000
     36      -9.8055      2.00000
     37      -9.7413      2.00000
     38      -9.6708      2.00000
     39      -9.5970      2.00000
     40      -9.5916      2.00000
     41      -9.2702      2.00000
     42      -9.1525      2.00000
     43      -9.1304      2.00000
     44      -9.0393      2.00000
     45      -8.5980      2.00000
     46      -8.5957      2.00000
     47      -8.5905      2.00000
     48      -8.5695      2.00000
     49      -8.5226      2.00000
     50      -8.5216      2.00000
     51      -8.2610      2.00000
     52      -8.2444      2.00000
     53      -8.2311      2.00000
     54      -8.2236      2.00000
     55      -7.8152      2.00000
     56      -7.6444      2.00000
     57      -7.6285      2.00000
     58      -7.6094      2.00000
     59      -7.5384      2.00000
     60      -7.4420      2.00000
     61      -7.4292      2.00000
     62      -7.4193      2.00000
     63      -7.3522      2.00000
     64      -7.3362      2.00000
     65      -7.1507      2.00000
     66      -7.1351      2.00000
     67      -7.1262      2.00000
     68      -7.0468      2.00000
     69      -6.8062      2.00000
     70      -6.7705      2.00000
     71      -6.7398      2.00000
     72      -6.7285      2.00000
     73      -6.6532      2.00000
     74      -6.5493      2.00000
     75      -6.4858      2.00000
     76      -6.3973      2.00000
     77      -6.2661      2.00000
     78      -6.2073      2.00000
     79      -6.1106      2.00000
     80      -6.0833      2.00000
     81      -6.0539      2.00000
     82      -5.9079      2.00000
     83      -5.7576      2.00000
     84      -5.7153      2.00000
     85      -5.6805      2.00000
     86      -5.5976      2.00000
     87      -5.5757      2.00000
     88      -5.5559      2.00000
     89      -5.4954      2.00000
     90      -5.4479      2.00000
     91      -5.4180      2.00000
     92      -5.4025      2.00000
     93      -5.3015      2.00000
     94      -5.2329      2.00000
     95      -5.1428      2.00000
     96      -5.0650      2.00000
     97      -4.9869      2.00000
     98      -4.9594      2.00000
     99      -4.8246      2.00000
    100      -4.7702      2.00000
    101      -4.7552      2.00000
    102      -4.6336      2.00000
    103      -4.5857      2.00000
    104      -4.5693      2.00000
    105      -4.5187      2.00000
    106      -4.4825      2.00000
    107      -4.4398      2.00000
    108      -4.4196      2.00000
    109      -4.2611      2.00000
    110      -4.2436      2.00000
    111      -4.2040      2.00000
    112      -4.1353      2.00000
    113      -4.0992      2.00000
    114      -3.8963      2.00000
    115      -3.7728      2.00000
    116      -3.7678      2.00000
    117      -3.7470      2.00000
    118      -3.3501      2.00000
    119      -2.9821      2.00000
    120      -2.8445      2.00000
    121      -2.8108      2.00000
    122      -2.7222      2.00000
    123      -2.6726      2.00000
    124      -2.6628      2.00000
    125      -2.5904      2.00000
    126      -2.5055      2.00000
    127      -2.4774      2.00000
    128      -2.4449      2.00000
    129      -2.3617      2.00000
    130      -2.3131      2.00000
    131      -2.2929      2.00000
    132      -2.2895      2.00000
    133      -2.2026      2.00000
    134      -2.1682      2.00000
    135      -2.1081      2.00000
    136      -2.0879      2.00000
    137      -2.0761      2.00000
    138      -2.0560      2.00000
    139      -1.8707      2.00000
    140      -1.8647      2.00000
    141      -1.8265      2.00000
    142      -1.6530      2.00000
    143      -1.6415      2.00000
    144      -1.6305      2.00000
    145      -1.3523      2.00000
    146      -1.3064      2.00000
    147      -1.3049      2.00000
    148      -1.2426      2.00000
    149      -1.2393      2.00000
    150      -1.2122      2.00000
    151      -1.1637      2.00000
    152      -1.0556      2.00000
    153      -1.0251      2.00001
    154      -0.8159      2.06821
    155      -0.7470      1.87121
    156      -0.6969      1.22642
    157       3.5920      0.00000
    158       3.6310      0.00000
    159       3.6914      0.00000
    160       3.7627      0.00000
    161       3.7823      0.00000
    162       3.8888      0.00000
    163       4.0240      0.00000
    164       4.0728      0.00000
    165       4.1128      0.00000
    166       4.1257      0.00000
    167       4.2116      0.00000
    168       4.3917      0.00000
    169       4.6191      0.00000
    170       5.1041      0.00000
    171       5.7016      0.00000
    172       5.8615      0.00000
    173       6.0739      0.00000
    174       6.1389      0.00000
    175       6.3191      0.00000
    176       6.3988      0.00000
    177       6.5790      0.00000
    178       6.5968      0.00000
    179       6.7145      0.00000
    180       6.7670      0.00000
    181       6.8686      0.00000
    182       7.1123      0.00000
    183       7.1305      0.00000
    184       7.4117      0.00000
    185       7.4696      0.00000
    186       7.6077      0.00000
    187       7.7295      0.00000
    188       7.7432      0.00000
    189       7.8677      0.00000
    190       7.9213      0.00000
    191       8.0121      0.00000
    192       8.2304      0.00000
    193       8.2318      0.00000
    194       8.2654      0.00000
    195       8.3161      0.00000
    196       8.4378      0.00000
    197       8.5590      0.00000
    198       8.7076      0.00000
    199       8.7360      0.00000
    200       8.7638      0.00000
    201       8.9243      0.00000
    202       9.0837      0.00000
    203       9.2601      0.00000
    204       9.2715      0.00000
    205       9.2802      0.00000
    206       9.3791      0.00000
    207       9.4432      0.00000
    208       9.5962      0.00000
    209       9.7444      0.00000
    210       9.7469      0.00000
    211       9.7586      0.00000
    212       9.9042      0.00000
    213       9.9963      0.00000
    214      10.1728      0.00000
    215      10.1796      0.00000
    216      10.1924      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0439      2.00000
      2     -22.0055      2.00000
      3     -21.9835      2.00000
      4     -21.9611      2.00000
      5     -21.8564      2.00000
      6     -21.8539      2.00000
      7     -21.8363      2.00000
      8     -21.8296      2.00000
      9     -21.8071      2.00000
     10     -21.7997      2.00000
     11     -21.7816      2.00000
     12     -21.7717      2.00000
     13     -20.0378      2.00000
     14     -20.0339      2.00000
     15     -20.0327      2.00000
     16     -20.0239      2.00000
     17     -19.8042      2.00000
     18     -19.7609      2.00000
     19     -19.7136      2.00000
     20     -19.6916      2.00000
     21     -19.5786      2.00000
     22     -19.5608      2.00000
     23     -19.5504      2.00000
     24     -19.5420      2.00000
     25     -19.5153      2.00000
     26     -19.4889      2.00000
     27     -19.4732      2.00000
     28     -19.4719      2.00000
     29     -14.4670      2.00000
     30     -14.4652      2.00000
     31     -14.4631      2.00000
     32     -14.4424      2.00000
     33      -9.9210      2.00000
     34      -9.8912      2.00000
     35      -9.8387      2.00000
     36      -9.8099      2.00000
     37      -9.7191      2.00000
     38      -9.6565      2.00000
     39      -9.6428      2.00000
     40      -9.6179      2.00000
     41      -9.2394      2.00000
     42      -9.1816      2.00000
     43      -9.0575      2.00000
     44      -9.0247      2.00000
     45      -8.6114      2.00000
     46      -8.6019      2.00000
     47      -8.5872      2.00000
     48      -8.5770      2.00000
     49      -8.4773      2.00000
     50      -8.4169      2.00000
     51      -8.2992      2.00000
     52      -8.2582      2.00000
     53      -8.2428      2.00000
     54      -8.1897      2.00000
     55      -8.1109      2.00000
     56      -7.9650      2.00000
     57      -7.5909      2.00000
     58      -7.5269      2.00000
     59      -7.4518      2.00000
     60      -7.4186      2.00000
     61      -7.4179      2.00000
     62      -7.3912      2.00000
     63      -7.3866      2.00000
     64      -7.3549      2.00000
     65      -7.1401      2.00000
     66      -7.1277      2.00000
     67      -7.0785      2.00000
     68      -7.0545      2.00000
     69      -6.7839      2.00000
     70      -6.7309      2.00000
     71      -6.6844      2.00000
     72      -6.6369      2.00000
     73      -6.5885      2.00000
     74      -6.5630      2.00000
     75      -6.4219      2.00000
     76      -6.3956      2.00000
     77      -6.3060      2.00000
     78      -6.2470      2.00000
     79      -6.2130      2.00000
     80      -6.1391      2.00000
     81      -5.9830      2.00000
     82      -5.8489      2.00000
     83      -5.8425      2.00000
     84      -5.7271      2.00000
     85      -5.6897      2.00000
     86      -5.6152      2.00000
     87      -5.5822      2.00000
     88      -5.5569      2.00000
     89      -5.5083      2.00000
     90      -5.4913      2.00000
     91      -5.4285      2.00000
     92      -5.4172      2.00000
     93      -5.1945      2.00000
     94      -5.1603      2.00000
     95      -5.1477      2.00000
     96      -5.0740      2.00000
     97      -4.8654      2.00000
     98      -4.8116      2.00000
     99      -4.7858      2.00000
    100      -4.6904      2.00000
    101      -4.6798      2.00000
    102      -4.6269      2.00000
    103      -4.6244      2.00000
    104      -4.5690      2.00000
    105      -4.5655      2.00000
    106      -4.5121      2.00000
    107      -4.4954      2.00000
    108      -4.4380      2.00000
    109      -4.2512      2.00000
    110      -4.2293      2.00000
    111      -4.1599      2.00000
    112      -4.1437      2.00000
    113      -4.1034      2.00000
    114      -4.0451      2.00000
    115      -4.0241      2.00000
    116      -3.9787      2.00000
    117      -3.6309      2.00000
    118      -3.2888      2.00000
    119      -3.2720      2.00000
    120      -3.1072      2.00000
    121      -2.6449      2.00000
    122      -2.6424      2.00000
    123      -2.5926      2.00000
    124      -2.5401      2.00000
    125      -2.4788      2.00000
    126      -2.4323      2.00000
    127      -2.4001      2.00000
    128      -2.3964      2.00000
    129      -2.3101      2.00000
    130      -2.2704      2.00000
    131      -2.2412      2.00000
    132      -2.2005      2.00000
    133      -2.1937      2.00000
    134      -2.1644      2.00000
    135      -2.1449      2.00000
    136      -2.1200      2.00000
    137      -2.0771      2.00000
    138      -2.0134      2.00000
    139      -1.9754      2.00000
    140      -1.8603      2.00000
    141      -1.8551      2.00000
    142      -1.7263      2.00000
    143      -1.6655      2.00000
    144      -1.6593      2.00000
    145      -1.3632      2.00000
    146      -1.2934      2.00000
    147      -1.2846      2.00000
    148      -1.2710      2.00000
    149      -1.1881      2.00000
    150      -1.1775      2.00000
    151      -1.0891      2.00000
    152      -1.0400      2.00001
    153      -0.9914      2.00012
    154      -0.9054      2.00736
    155      -0.8502      2.03994
    156      -0.8210      2.06524
    157       3.6022      0.00000
    158       3.6732      0.00000
    159       3.7478      0.00000
    160       3.8150      0.00000
    161       3.8479      0.00000
    162       3.8712      0.00000
    163       3.9505      0.00000
    164       3.9857      0.00000
    165       4.0917      0.00000
    166       4.1527      0.00000
    167       4.2195      0.00000
    168       4.3334      0.00000
    169       4.8230      0.00000
    170       5.2867      0.00000
    171       5.2946      0.00000
    172       5.6493      0.00000
    173       6.0299      0.00000
    174       6.0922      0.00000
    175       6.2623      0.00000
    176       6.3025      0.00000
    177       6.5859      0.00000
    178       6.6040      0.00000
    179       6.7457      0.00000
    180       6.8535      0.00000
    181       6.9319      0.00000
    182       7.0508      0.00000
    183       7.1399      0.00000
    184       7.2959      0.00000
    185       7.4433      0.00000
    186       7.5840      0.00000
    187       7.6262      0.00000
    188       7.8727      0.00000
    189       7.9647      0.00000
    190       7.9951      0.00000
    191       8.1629      0.00000
    192       8.1971      0.00000
    193       8.3444      0.00000
    194       8.4208      0.00000
    195       8.4656      0.00000
    196       8.5279      0.00000
    197       8.6283      0.00000
    198       8.7016      0.00000
    199       8.7904      0.00000
    200       8.9014      0.00000
    201       9.0017      0.00000
    202       9.1211      0.00000
    203       9.1613      0.00000
    204       9.2233      0.00000
    205       9.2464      0.00000
    206       9.2964      0.00000
    207       9.3234      0.00000
    208       9.5376      0.00000
    209       9.6528      0.00000
    210       9.7176      0.00000
    211       9.9640      0.00000
    212      10.0213      0.00000
    213      10.0676      0.00000
    214      10.0990      0.00000
    215      10.1425      0.00000
    216      10.1591      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0396      2.00000
      2     -22.0126      2.00000
      3     -21.9338      2.00000
      4     -21.9317      2.00000
      5     -21.9005      2.00000
      6     -21.8938      2.00000
      7     -21.8297      2.00000
      8     -21.8239      2.00000
      9     -21.8069      2.00000
     10     -21.7992      2.00000
     11     -21.7888      2.00000
     12     -21.7740      2.00000
     13     -20.0359      2.00000
     14     -20.0325      2.00000
     15     -20.0319      2.00000
     16     -20.0229      2.00000
     17     -19.8137      2.00000
     18     -19.7790      2.00000
     19     -19.6559      2.00000
     20     -19.6471      2.00000
     21     -19.6379      2.00000
     22     -19.6330      2.00000
     23     -19.5345      2.00000
     24     -19.5311      2.00000
     25     -19.4988      2.00000
     26     -19.4780      2.00000
     27     -19.4731      2.00000
     28     -19.4712      2.00000
     29     -14.4669      2.00000
     30     -14.4652      2.00000
     31     -14.4630      2.00000
     32     -14.4424      2.00000
     33      -9.8452      2.00000
     34      -9.7948      2.00000
     35      -9.7740      2.00000
     36      -9.7065      2.00000
     37      -9.6741      2.00000
     38      -9.6375      2.00000
     39      -9.5734      2.00000
     40      -9.5267      2.00000
     41      -9.4222      2.00000
     42      -9.2922      2.00000
     43      -9.2448      2.00000
     44      -9.2040      2.00000
     45      -8.7067      2.00000
     46      -8.6959      2.00000
     47      -8.5776      2.00000
     48      -8.5738      2.00000
     49      -8.4446      2.00000
     50      -8.4292      2.00000
     51      -8.2627      2.00000
     52      -8.2579      2.00000
     53      -8.2112      2.00000
     54      -8.1828      2.00000
     55      -8.0532      2.00000
     56      -7.9378      2.00000
     57      -7.5543      2.00000
     58      -7.5181      2.00000
     59      -7.4887      2.00000
     60      -7.4615      2.00000
     61      -7.4227      2.00000
     62      -7.3792      2.00000
     63      -7.3590      2.00000
     64      -7.3421      2.00000
     65      -7.1015      2.00000
     66      -7.0967      2.00000
     67      -7.0687      2.00000
     68      -7.0361      2.00000
     69      -6.7315      2.00000
     70      -6.6755      2.00000
     71      -6.6710      2.00000
     72      -6.6217      2.00000
     73      -6.5957      2.00000
     74      -6.5841      2.00000
     75      -6.4888      2.00000
     76      -6.4871      2.00000
     77      -6.3050      2.00000
     78      -6.3006      2.00000
     79      -6.2253      2.00000
     80      -6.2184      2.00000
     81      -6.0020      2.00000
     82      -5.9205      2.00000
     83      -5.7782      2.00000
     84      -5.7508      2.00000
     85      -5.6535      2.00000
     86      -5.5930      2.00000
     87      -5.5797      2.00000
     88      -5.5474      2.00000
     89      -5.5111      2.00000
     90      -5.4601      2.00000
     91      -5.4115      2.00000
     92      -5.3729      2.00000
     93      -5.2117      2.00000
     94      -5.1950      2.00000
     95      -5.0995      2.00000
     96      -5.0965      2.00000
     97      -4.8524      2.00000
     98      -4.8306      2.00000
     99      -4.7714      2.00000
    100      -4.7237      2.00000
    101      -4.6766      2.00000
    102      -4.6632      2.00000
    103      -4.6127      2.00000
    104      -4.5618      2.00000
    105      -4.5484      2.00000
    106      -4.5128      2.00000
    107      -4.4856      2.00000
    108      -4.4496      2.00000
    109      -4.2622      2.00000
    110      -4.2411      2.00000
    111      -4.2064      2.00000
    112      -4.2030      2.00000
    113      -4.1602      2.00000
    114      -4.0608      2.00000
    115      -4.0588      2.00000
    116      -4.0026      2.00000
    117      -3.4909      2.00000
    118      -3.2129      2.00000
    119      -3.0641      2.00000
    120      -2.9919      2.00000
    121      -2.6188      2.00000
    122      -2.6132      2.00000
    123      -2.5440      2.00000
    124      -2.5342      2.00000
    125      -2.4469      2.00000
    126      -2.4233      2.00000
    127      -2.4097      2.00000
    128      -2.3032      2.00000
    129      -2.3024      2.00000
    130      -2.2638      2.00000
    131      -2.2499      2.00000
    132      -2.1939      2.00000
    133      -2.1840      2.00000
    134      -2.1645      2.00000
    135      -2.1170      2.00000
    136      -2.1050      2.00000
    137      -2.0175      2.00000
    138      -2.0167      2.00000
    139      -1.9466      2.00000
    140      -1.9214      2.00000
    141      -1.8356      2.00000
    142      -1.8171      2.00000
    143      -1.7750      2.00000
    144      -1.7222      2.00000
    145      -1.4759      2.00000
    146      -1.4469      2.00000
    147      -1.2752      2.00000
    148      -1.2667      2.00000
    149      -1.1787      2.00000
    150      -1.1424      2.00000
    151      -1.0632      2.00000
    152      -1.0279      2.00001
    153      -1.0057      2.00005
    154      -0.8848      2.01527
    155      -0.8628      2.02934
    156      -0.8221      2.06445
    157       3.5479      0.00000
    158       3.5725      0.00000
    159       3.7211      0.00000
    160       3.7604      0.00000
    161       3.8018      0.00000
    162       3.8601      0.00000
    163       3.9226      0.00000
    164       3.9589      0.00000
    165       4.1968      0.00000
    166       4.2067      0.00000
    167       4.2894      0.00000
    168       4.3673      0.00000
    169       4.9104      0.00000
    170       5.3494      0.00000
    171       5.5834      0.00000
    172       5.7685      0.00000
    173       6.0286      0.00000
    174       6.1440      0.00000
    175       6.1568      0.00000
    176       6.3178      0.00000
    177       6.3356      0.00000
    178       6.4098      0.00000
    179       6.5729      0.00000
    180       6.7107      0.00000
    181       6.9486      0.00000
    182       6.9759      0.00000
    183       7.1231      0.00000
    184       7.1965      0.00000
    185       7.6615      0.00000
    186       7.6809      0.00000
    187       7.8117      0.00000
    188       7.9211      0.00000
    189       7.9334      0.00000
    190       8.0562      0.00000
    191       8.0917      0.00000
    192       8.1269      0.00000
    193       8.2224      0.00000
    194       8.2391      0.00000
    195       8.3948      0.00000
    196       8.5065      0.00000
    197       8.5395      0.00000
    198       8.6673      0.00000
    199       8.8131      0.00000
    200       8.8978      0.00000
    201       8.9000      0.00000
    202       9.0819      0.00000
    203       9.1800      0.00000
    204       9.2040      0.00000
    205       9.2529      0.00000
    206       9.4711      0.00000
    207       9.5547      0.00000
    208       9.6797      0.00000
    209       9.7508      0.00000
    210       9.8040      0.00000
    211       9.8838      0.00000
    212       9.9214      0.00000
    213       9.9908      0.00000
    214      10.0887      0.00000
    215      10.1246      0.00000
    216      10.2155      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0177      2.00000
      2     -21.9946      2.00000
      3     -21.9666      2.00000
      4     -21.9534      2.00000
      5     -21.8782      2.00000
      6     -21.8761      2.00000
      7     -21.8428      2.00000
      8     -21.8354      2.00000
      9     -21.8123      2.00000
     10     -21.8013      2.00000
     11     -21.7853      2.00000
     12     -21.7758      2.00000
     13     -20.0348      2.00000
     14     -20.0330      2.00000
     15     -20.0319      2.00000
     16     -20.0228      2.00000
     17     -19.7787      2.00000
     18     -19.7503      2.00000
     19     -19.7005      2.00000
     20     -19.6836      2.00000
     21     -19.6027      2.00000
     22     -19.6016      2.00000
     23     -19.5475      2.00000
     24     -19.5452      2.00000
     25     -19.5063      2.00000
     26     -19.5007      2.00000
     27     -19.4686      2.00000
     28     -19.4641      2.00000
     29     -14.4659      2.00000
     30     -14.4648      2.00000
     31     -14.4638      2.00000
     32     -14.4424      2.00000
     33      -9.8354      2.00000
     34      -9.8056      2.00000
     35      -9.7557      2.00000
     36      -9.7160      2.00000
     37      -9.6381      2.00000
     38      -9.6258      2.00000
     39      -9.5852      2.00000
     40      -9.5592      2.00000
     41      -9.3849      2.00000
     42      -9.2987      2.00000
     43      -9.2660      2.00000
     44      -9.2203      2.00000
     45      -8.7179      2.00000
     46      -8.7049      2.00000
     47      -8.5844      2.00000
     48      -8.5747      2.00000
     49      -8.4111      2.00000
     50      -8.3600      2.00000
     51      -8.3021      2.00000
     52      -8.2759      2.00000
     53      -8.2094      2.00000
     54      -8.1349      2.00000
     55      -8.1124      2.00000
     56      -7.9862      2.00000
     57      -7.5387      2.00000
     58      -7.5193      2.00000
     59      -7.4924      2.00000
     60      -7.4699      2.00000
     61      -7.3984      2.00000
     62      -7.3757      2.00000
     63      -7.3631      2.00000
     64      -7.3441      2.00000
     65      -7.0977      2.00000
     66      -7.0853      2.00000
     67      -7.0750      2.00000
     68      -7.0448      2.00000
     69      -6.7524      2.00000
     70      -6.6888      2.00000
     71      -6.6780      2.00000
     72      -6.6450      2.00000
     73      -6.5751      2.00000
     74      -6.5545      2.00000
     75      -6.4770      2.00000
     76      -6.4294      2.00000
     77      -6.3223      2.00000
     78      -6.3089      2.00000
     79      -6.2454      2.00000
     80      -6.2020      2.00000
     81      -5.9886      2.00000
     82      -5.9266      2.00000
     83      -5.8112      2.00000
     84      -5.7779      2.00000
     85      -5.6410      2.00000
     86      -5.6084      2.00000
     87      -5.5742      2.00000
     88      -5.5399      2.00000
     89      -5.5035      2.00000
     90      -5.4844      2.00000
     91      -5.4167      2.00000
     92      -5.3655      2.00000
     93      -5.2231      2.00000
     94      -5.1622      2.00000
     95      -5.1183      2.00000
     96      -5.1044      2.00000
     97      -4.8884      2.00000
     98      -4.8301      2.00000
     99      -4.7765      2.00000
    100      -4.7388      2.00000
    101      -4.6971      2.00000
    102      -4.6697      2.00000
    103      -4.6255      2.00000
    104      -4.6134      2.00000
    105      -4.5839      2.00000
    106      -4.5143      2.00000
    107      -4.4631      2.00000
    108      -4.4266      2.00000
    109      -4.2664      2.00000
    110      -4.2487      2.00000
    111      -4.2413      2.00000
    112      -4.2170      2.00000
    113      -4.1154      2.00000
    114      -4.0409      2.00000
    115      -4.0115      2.00000
    116      -3.8821      2.00000
    117      -3.3347      2.00000
    118      -3.1312      2.00000
    119      -2.9356      2.00000
    120      -2.8809      2.00000
    121      -2.8047      2.00000
    122      -2.7645      2.00000
    123      -2.6226      2.00000
    124      -2.5363      2.00000
    125      -2.4785      2.00000
    126      -2.4236      2.00000
    127      -2.3663      2.00000
    128      -2.3340      2.00000
    129      -2.2980      2.00000
    130      -2.2735      2.00000
    131      -2.2439      2.00000
    132      -2.2124      2.00000
    133      -2.1747      2.00000
    134      -2.1129      2.00000
    135      -2.0783      2.00000
    136      -2.0487      2.00000
    137      -2.0133      2.00000
    138      -1.9912      2.00000
    139      -1.9609      2.00000
    140      -1.9281      2.00000
    141      -1.8615      2.00000
    142      -1.8006      2.00000
    143      -1.7552      2.00000
    144      -1.7389      2.00000
    145      -1.4824      2.00000
    146      -1.4470      2.00000
    147      -1.3479      2.00000
    148      -1.2865      2.00000
    149      -1.2329      2.00000
    150      -1.1692      2.00000
    151      -1.1341      2.00000
    152      -1.1050      2.00000
    153      -0.9506      2.00104
    154      -0.8916      2.01217
    155      -0.8295      2.05869
    156      -0.7746      2.02695
    157       3.5951      0.00000
    158       3.6404      0.00000
    159       3.7012      0.00000
    160       3.7617      0.00000
    161       3.8256      0.00000
    162       3.8754      0.00000
    163       3.9043      0.00000
    164       3.9477      0.00000
    165       4.1305      0.00000
    166       4.2148      0.00000
    167       4.2619      0.00000
    168       4.3309      0.00000
    169       5.0677      0.00000
    170       5.4355      0.00000
    171       5.5034      0.00000
    172       5.7118      0.00000
    173       5.8472      0.00000
    174       5.9909      0.00000
    175       6.0467      0.00000
    176       6.1659      0.00000
    177       6.3450      0.00000
    178       6.3966      0.00000
    179       6.4608      0.00000
    180       6.6043      0.00000
    181       7.0559      0.00000
    182       7.1056      0.00000
    183       7.2682      0.00000
    184       7.3398      0.00000
    185       7.6647      0.00000
    186       7.7632      0.00000
    187       7.8533      0.00000
    188       7.9516      0.00000
    189       8.0365      0.00000
    190       8.0696      0.00000
    191       8.1399      0.00000
    192       8.2214      0.00000
    193       8.3412      0.00000
    194       8.3694      0.00000
    195       8.4287      0.00000
    196       8.4780      0.00000
    197       8.6134      0.00000
    198       8.6654      0.00000
    199       8.8268      0.00000
    200       8.9431      0.00000
    201       9.0482      0.00000
    202       9.1105      0.00000
    203       9.1677      0.00000
    204       9.2739      0.00000
    205       9.3030      0.00000
    206       9.4117      0.00000
    207       9.5090      0.00000
    208       9.5719      0.00000
    209       9.6611      0.00000
    210       9.7464      0.00000
    211       9.8129      0.00000
    212       9.8996      0.00000
    213       9.9865      0.00000
    214      10.0333      0.00000
    215      10.1072      0.00000
    216      10.1509      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0439      2.00000
      2     -22.0055      2.00000
      3     -21.9836      2.00000
      4     -21.9611      2.00000
      5     -21.8565      2.00000
      6     -21.8538      2.00000
      7     -21.8362      2.00000
      8     -21.8297      2.00000
      9     -21.8071      2.00000
     10     -21.7997      2.00000
     11     -21.7816      2.00000
     12     -21.7717      2.00000
     13     -20.0380      2.00000
     14     -20.0339      2.00000
     15     -20.0325      2.00000
     16     -20.0239      2.00000
     17     -19.8043      2.00000
     18     -19.7609      2.00000
     19     -19.7135      2.00000
     20     -19.6916      2.00000
     21     -19.5786      2.00000
     22     -19.5608      2.00000
     23     -19.5504      2.00000
     24     -19.5420      2.00000
     25     -19.5153      2.00000
     26     -19.4889      2.00000
     27     -19.4732      2.00000
     28     -19.4719      2.00000
     29     -14.4670      2.00000
     30     -14.4652      2.00000
     31     -14.4630      2.00000
     32     -14.4424      2.00000
     33      -9.9210      2.00000
     34      -9.8912      2.00000
     35      -9.8387      2.00000
     36      -9.8099      2.00000
     37      -9.7191      2.00000
     38      -9.6565      2.00000
     39      -9.6427      2.00000
     40      -9.6179      2.00000
     41      -9.2393      2.00000
     42      -9.1817      2.00000
     43      -9.0575      2.00000
     44      -9.0248      2.00000
     45      -8.6114      2.00000
     46      -8.6020      2.00000
     47      -8.5874      2.00000
     48      -8.5767      2.00000
     49      -8.4769      2.00000
     50      -8.4173      2.00000
     51      -8.2994      2.00000
     52      -8.2580      2.00000
     53      -8.2421      2.00000
     54      -8.1902      2.00000
     55      -8.1112      2.00000
     56      -7.9648      2.00000
     57      -7.5908      2.00000
     58      -7.5271      2.00000
     59      -7.4520      2.00000
     60      -7.4185      2.00000
     61      -7.4175      2.00000
     62      -7.3911      2.00000
     63      -7.3869      2.00000
     64      -7.3549      2.00000
     65      -7.1416      2.00000
     66      -7.1265      2.00000
     67      -7.0771      2.00000
     68      -7.0557      2.00000
     69      -6.7840      2.00000
     70      -6.7304      2.00000
     71      -6.6849      2.00000
     72      -6.6365      2.00000
     73      -6.5891      2.00000
     74      -6.5628      2.00000
     75      -6.4222      2.00000
     76      -6.3952      2.00000
     77      -6.3065      2.00000
     78      -6.2467      2.00000
     79      -6.2129      2.00000
     80      -6.1391      2.00000
     81      -5.9830      2.00000
     82      -5.8491      2.00000
     83      -5.8426      2.00000
     84      -5.7268      2.00000
     85      -5.6893      2.00000
     86      -5.6154      2.00000
     87      -5.5824      2.00000
     88      -5.5569      2.00000
     89      -5.5081      2.00000
     90      -5.4914      2.00000
     91      -5.4288      2.00000
     92      -5.4171      2.00000
     93      -5.1944      2.00000
     94      -5.1604      2.00000
     95      -5.1479      2.00000
     96      -5.0737      2.00000
     97      -4.8655      2.00000
     98      -4.8115      2.00000
     99      -4.7860      2.00000
    100      -4.6903      2.00000
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    102      -4.6269      2.00000
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    107      -4.4953      2.00000
    108      -4.4380      2.00000
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    110      -4.2292      2.00000
    111      -4.1598      2.00000
    112      -4.1438      2.00000
    113      -4.1035      2.00000
    114      -4.0452      2.00000
    115      -4.0241      2.00000
    116      -3.9786      2.00000
    117      -3.6308      2.00000
    118      -3.2888      2.00000
    119      -3.2719      2.00000
    120      -3.1073      2.00000
    121      -2.6450      2.00000
    122      -2.6424      2.00000
    123      -2.5926      2.00000
    124      -2.5400      2.00000
    125      -2.4783      2.00000
    126      -2.4323      2.00000
    127      -2.4009      2.00000
    128      -2.3961      2.00000
    129      -2.3100      2.00000
    130      -2.2706      2.00000
    131      -2.2414      2.00000
    132      -2.2004      2.00000
    133      -2.1940      2.00000
    134      -2.1642      2.00000
    135      -2.1446      2.00000
    136      -2.1199      2.00000
    137      -2.0771      2.00000
    138      -2.0138      2.00000
    139      -1.9757      2.00000
    140      -1.8603      2.00000
    141      -1.8551      2.00000
    142      -1.7256      2.00000
    143      -1.6656      2.00000
    144      -1.6595      2.00000
    145      -1.3639      2.00000
    146      -1.2936      2.00000
    147      -1.2842      2.00000
    148      -1.2694      2.00000
    149      -1.1885      2.00000
    150      -1.1782      2.00000
    151      -1.0902      2.00000
    152      -1.0401      2.00001
    153      -0.9904      2.00013
    154      -0.9052      2.00744
    155      -0.8505      2.03967
    156      -0.8210      2.06520
    157       3.6022      0.00000
    158       3.6732      0.00000
    159       3.7480      0.00000
    160       3.8147      0.00000
    161       3.8480      0.00000
    162       3.8712      0.00000
    163       3.9505      0.00000
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    165       4.0917      0.00000
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    168       4.3334      0.00000
    169       4.8231      0.00000
    170       5.2866      0.00000
    171       5.2944      0.00000
    172       5.6495      0.00000
    173       6.0301      0.00000
    174       6.0923      0.00000
    175       6.2623      0.00000
    176       6.3020      0.00000
    177       6.5859      0.00000
    178       6.6037      0.00000
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    180       6.8537      0.00000
    181       6.9323      0.00000
    182       7.0516      0.00000
    183       7.1386      0.00000
    184       7.2949      0.00000
    185       7.4433      0.00000
    186       7.5846      0.00000
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    188       7.8729      0.00000
    189       7.9647      0.00000
    190       7.9949      0.00000
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    194       8.4210      0.00000
    195       8.4648      0.00000
    196       8.5287      0.00000
    197       8.6291      0.00000
    198       8.7016      0.00000
    199       8.7908      0.00000
    200       8.9012      0.00000
    201       9.0007      0.00000
    202       9.1241      0.00000
    203       9.1613      0.00000
    204       9.2187      0.00000
    205       9.2463      0.00000
    206       9.2978      0.00000
    207       9.3235      0.00000
    208       9.5379      0.00000
    209       9.6531      0.00000
    210       9.7179      0.00000
    211       9.9639      0.00000
    212      10.0210      0.00000
    213      10.0664      0.00000
    214      10.0991      0.00000
    215      10.1429      0.00000
    216      10.1592      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0178      2.00000
      2     -21.9945      2.00000
      3     -21.9668      2.00000
      4     -21.9532      2.00000
      5     -21.8782      2.00000
      6     -21.8764      2.00000
      7     -21.8426      2.00000
      8     -21.8355      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7758      2.00000
     13     -20.0350      2.00000
     14     -20.0327      2.00000
     15     -20.0319      2.00000
     16     -20.0228      2.00000
     17     -19.7789      2.00000
     18     -19.7500      2.00000
     19     -19.7007      2.00000
     20     -19.6834      2.00000
     21     -19.6029      2.00000
     22     -19.6017      2.00000
     23     -19.5472      2.00000
     24     -19.5452      2.00000
     25     -19.5061      2.00000
     26     -19.5009      2.00000
     27     -19.4688      2.00000
     28     -19.4639      2.00000
     29     -14.4658      2.00000
     30     -14.4649      2.00000
     31     -14.4637      2.00000
     32     -14.4423      2.00000
     33      -9.8355      2.00000
     34      -9.8056      2.00000
     35      -9.7558      2.00000
     36      -9.7160      2.00000
     37      -9.6378      2.00000
     38      -9.6260      2.00000
     39      -9.5851      2.00000
     40      -9.5593      2.00000
     41      -9.3848      2.00000
     42      -9.2987      2.00000
     43      -9.2661      2.00000
     44      -9.2204      2.00000
     45      -8.7165      2.00000
     46      -8.7063      2.00000
     47      -8.5831      2.00000
     48      -8.5760      2.00000
     49      -8.4111      2.00000
     50      -8.3596      2.00000
     51      -8.3024      2.00000
     52      -8.2758      2.00000
     53      -8.2099      2.00000
     54      -8.1347      2.00000
     55      -8.1115      2.00000
     56      -7.9868      2.00000
     57      -7.5382      2.00000
     58      -7.5198      2.00000
     59      -7.4926      2.00000
     60      -7.4692      2.00000
     61      -7.3984      2.00000
     62      -7.3757      2.00000
     63      -7.3632      2.00000
     64      -7.3446      2.00000
     65      -7.0976      2.00000
     66      -7.0906      2.00000
     67      -7.0686      2.00000
     68      -7.0459      2.00000
     69      -6.7527      2.00000
     70      -6.6883      2.00000
     71      -6.6790      2.00000
     72      -6.6447      2.00000
     73      -6.5745      2.00000
     74      -6.5547      2.00000
     75      -6.4763      2.00000
     76      -6.4293      2.00000
     77      -6.3226      2.00000
     78      -6.3092      2.00000
     79      -6.2453      2.00000
     80      -6.2021      2.00000
     81      -5.9885      2.00000
     82      -5.9267      2.00000
     83      -5.8108      2.00000
     84      -5.7786      2.00000
     85      -5.6404      2.00000
     86      -5.6086      2.00000
     87      -5.5742      2.00000
     88      -5.5399      2.00000
     89      -5.5029      2.00000
     90      -5.4849      2.00000
     91      -5.4168      2.00000
     92      -5.3654      2.00000
     93      -5.2228      2.00000
     94      -5.1640      2.00000
     95      -5.1186      2.00000
     96      -5.1032      2.00000
     97      -4.8877      2.00000
     98      -4.8302      2.00000
     99      -4.7766      2.00000
    100      -4.7387      2.00000
    101      -4.6971      2.00000
    102      -4.6697      2.00000
    103      -4.6257      2.00000
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    106      -4.5142      2.00000
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    110      -4.2486      2.00000
    111      -4.2412      2.00000
    112      -4.2169      2.00000
    113      -4.1152      2.00000
    114      -4.0412      2.00000
    115      -4.0116      2.00000
    116      -3.8822      2.00000
    117      -3.3346      2.00000
    118      -3.1312      2.00000
    119      -2.9354      2.00000
    120      -2.8810      2.00000
    121      -2.8045      2.00000
    122      -2.7645      2.00000
    123      -2.6229      2.00000
    124      -2.5361      2.00000
    125      -2.4787      2.00000
    126      -2.4235      2.00000
    127      -2.3663      2.00000
    128      -2.3340      2.00000
    129      -2.2980      2.00000
    130      -2.2733      2.00000
    131      -2.2436      2.00000
    132      -2.2126      2.00000
    133      -2.1747      2.00000
    134      -2.1131      2.00000
    135      -2.0784      2.00000
    136      -2.0487      2.00000
    137      -2.0133      2.00000
    138      -1.9912      2.00000
    139      -1.9612      2.00000
    140      -1.9286      2.00000
    141      -1.8617      2.00000
    142      -1.8001      2.00000
    143      -1.7550      2.00000
    144      -1.7392      2.00000
    145      -1.4814      2.00000
    146      -1.4482      2.00000
    147      -1.3470      2.00000
    148      -1.2883      2.00000
    149      -1.2334      2.00000
    150      -1.1672      2.00000
    151      -1.1335      2.00000
    152      -1.1031      2.00000
    153      -0.9557      2.00081
    154      -0.8892      2.01320
    155      -0.8303      2.05804
    156      -0.7739      2.02460
    157       3.5951      0.00000
    158       3.6403      0.00000
    159       3.7015      0.00000
    160       3.7616      0.00000
    161       3.8253      0.00000
    162       3.8751      0.00000
    163       3.9048      0.00000
    164       3.9477      0.00000
    165       4.1304      0.00000
    166       4.2146      0.00000
    167       4.2623      0.00000
    168       4.3308      0.00000
    169       5.0677      0.00000
    170       5.4353      0.00000
    171       5.5029      0.00000
    172       5.7124      0.00000
    173       5.8474      0.00000
    174       5.9904      0.00000
    175       6.0469      0.00000
    176       6.1660      0.00000
    177       6.3456      0.00000
    178       6.3963      0.00000
    179       6.4612      0.00000
    180       6.6033      0.00000
    181       7.0559      0.00000
    182       7.1059      0.00000
    183       7.2683      0.00000
    184       7.3401      0.00000
    185       7.6644      0.00000
    186       7.7639      0.00000
    187       7.8531      0.00000
    188       7.9519      0.00000
    189       8.0363      0.00000
    190       8.0691      0.00000
    191       8.1396      0.00000
    192       8.2207      0.00000
    193       8.3415      0.00000
    194       8.3695      0.00000
    195       8.4280      0.00000
    196       8.4786      0.00000
    197       8.6124      0.00000
    198       8.6653      0.00000
    199       8.8269      0.00000
    200       8.9434      0.00000
    201       9.0506      0.00000
    202       9.1128      0.00000
    203       9.1636      0.00000
    204       9.2746      0.00000
    205       9.3027      0.00000
    206       9.4111      0.00000
    207       9.5102      0.00000
    208       9.5723      0.00000
    209       9.6615      0.00000
    210       9.7461      0.00000
    211       9.8136      0.00000
    212       9.8993      0.00000
    213       9.9856      0.00000
    214      10.0332      0.00000
    215      10.1082      0.00000
    216      10.1502      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0396      2.00000
      2     -22.0126      2.00000
      3     -21.9338      2.00000
      4     -21.9317      2.00000
      5     -21.9005      2.00000
      6     -21.8938      2.00000
      7     -21.8297      2.00000
      8     -21.8239      2.00000
      9     -21.8069      2.00000
     10     -21.7992      2.00000
     11     -21.7888      2.00000
     12     -21.7740      2.00000
     13     -20.0357      2.00000
     14     -20.0328      2.00000
     15     -20.0319      2.00000
     16     -20.0228      2.00000
     17     -19.8137      2.00000
     18     -19.7790      2.00000
     19     -19.6559      2.00000
     20     -19.6471      2.00000
     21     -19.6379      2.00000
     22     -19.6330      2.00000
     23     -19.5345      2.00000
     24     -19.5311      2.00000
     25     -19.4988      2.00000
     26     -19.4780      2.00000
     27     -19.4731      2.00000
     28     -19.4712      2.00000
     29     -14.4669      2.00000
     30     -14.4651      2.00000
     31     -14.4630      2.00000
     32     -14.4424      2.00000
     33      -9.8452      2.00000
     34      -9.7950      2.00000
     35      -9.7740      2.00000
     36      -9.7060      2.00000
     37      -9.6740      2.00000
     38      -9.6379      2.00000
     39      -9.5738      2.00000
     40      -9.5265      2.00000
     41      -9.4222      2.00000
     42      -9.2920      2.00000
     43      -9.2447      2.00000
     44      -9.2041      2.00000
     45      -8.7066      2.00000
     46      -8.6960      2.00000
     47      -8.5775      2.00000
     48      -8.5738      2.00000
     49      -8.4448      2.00000
     50      -8.4289      2.00000
     51      -8.2640      2.00000
     52      -8.2573      2.00000
     53      -8.2102      2.00000
     54      -8.1829      2.00000
     55      -8.0537      2.00000
     56      -7.9376      2.00000
     57      -7.5541      2.00000
     58      -7.5181      2.00000
     59      -7.4890      2.00000
     60      -7.4615      2.00000
     61      -7.4229      2.00000
     62      -7.3789      2.00000
     63      -7.3584      2.00000
     64      -7.3425      2.00000
     65      -7.1006      2.00000
     66      -7.0957      2.00000
     67      -7.0722      2.00000
     68      -7.0344      2.00000
     69      -6.7311      2.00000
     70      -6.6755      2.00000
     71      -6.6711      2.00000
     72      -6.6220      2.00000
     73      -6.5958      2.00000
     74      -6.5843      2.00000
     75      -6.4888      2.00000
     76      -6.4868      2.00000
     77      -6.3050      2.00000
     78      -6.3008      2.00000
     79      -6.2252      2.00000
     80      -6.2184      2.00000
     81      -6.0022      2.00000
     82      -5.9202      2.00000
     83      -5.7782      2.00000
     84      -5.7509      2.00000
     85      -5.6538      2.00000
     86      -5.5925      2.00000
     87      -5.5797      2.00000
     88      -5.5475      2.00000
     89      -5.5109      2.00000
     90      -5.4606      2.00000
     91      -5.4116      2.00000
     92      -5.3728      2.00000
     93      -5.2114      2.00000
     94      -5.1955      2.00000
     95      -5.0995      2.00000
     96      -5.0962      2.00000
     97      -4.8525      2.00000
     98      -4.8308      2.00000
     99      -4.7713      2.00000
    100      -4.7238      2.00000
    101      -4.6764      2.00000
    102      -4.6633      2.00000
    103      -4.6127      2.00000
    104      -4.5618      2.00000
    105      -4.5484      2.00000
    106      -4.5129      2.00000
    107      -4.4856      2.00000
    108      -4.4496      2.00000
    109      -4.2623      2.00000
    110      -4.2411      2.00000
    111      -4.2064      2.00000
    112      -4.2032      2.00000
    113      -4.1599      2.00000
    114      -4.0608      2.00000
    115      -4.0588      2.00000
    116      -4.0025      2.00000
    117      -3.4908      2.00000
    118      -3.2130      2.00000
    119      -3.0639      2.00000
    120      -2.9922      2.00000
    121      -2.6189      2.00000
    122      -2.6131      2.00000
    123      -2.5440      2.00000
    124      -2.5343      2.00000
    125      -2.4469      2.00000
    126      -2.4232      2.00000
    127      -2.4094      2.00000
    128      -2.3031      2.00000
    129      -2.3025      2.00000
    130      -2.2640      2.00000
    131      -2.2498      2.00000
    132      -2.1941      2.00000
    133      -2.1838      2.00000
    134      -2.1644      2.00000
    135      -2.1171      2.00000
    136      -2.1050      2.00000
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    138      -2.0168      2.00000
    139      -1.9467      2.00000
    140      -1.9217      2.00000
    141      -1.8357      2.00000
    142      -1.8172      2.00000
    143      -1.7746      2.00000
    144      -1.7222      2.00000
    145      -1.4764      2.00000
    146      -1.4471      2.00000
    147      -1.2740      2.00000
    148      -1.2663      2.00000
    149      -1.1775      2.00000
    150      -1.1446      2.00000
    151      -1.0641      2.00000
    152      -1.0275      2.00001
    153      -1.0048      2.00005
    154      -0.8849      2.01524
    155      -0.8636      2.02870
    156      -0.8216      2.06483
    157       3.5480      0.00000
    158       3.5725      0.00000
    159       3.7212      0.00000
    160       3.7603      0.00000
    161       3.8018      0.00000
    162       3.8601      0.00000
    163       3.9229      0.00000
    164       3.9587      0.00000
    165       4.1967      0.00000
    166       4.2068      0.00000
    167       4.2894      0.00000
    168       4.3673      0.00000
    169       4.9104      0.00000
    170       5.3493      0.00000
    171       5.5834      0.00000
    172       5.7686      0.00000
    173       6.0286      0.00000
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    175       6.1571      0.00000
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    178       6.4090      0.00000
    179       6.5730      0.00000
    180       6.7110      0.00000
    181       6.9485      0.00000
    182       6.9758      0.00000
    183       7.1229      0.00000
    184       7.1966      0.00000
    185       7.6623      0.00000
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    187       7.8116      0.00000
    188       7.9202      0.00000
    189       7.9337      0.00000
    190       8.0564      0.00000
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    192       8.1269      0.00000
    193       8.2228      0.00000
    194       8.2395      0.00000
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    196       8.5074      0.00000
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    198       8.6657      0.00000
    199       8.8106      0.00000
    200       8.8979      0.00000
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    202       9.0834      0.00000
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    206       9.4718      0.00000
    207       9.5539      0.00000
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    210       9.8042      0.00000
    211       9.8831      0.00000
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    213       9.9904      0.00000
    214      10.0898      0.00000
    215      10.1233      0.00000
    216      10.2162      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0178      2.00000
      2     -21.9945      2.00000
      3     -21.9668      2.00000
      4     -21.9532      2.00000
      5     -21.8784      2.00000
      6     -21.8761      2.00000
      7     -21.8427      2.00000
      8     -21.8354      2.00000
      9     -21.8122      2.00000
     10     -21.8014      2.00000
     11     -21.7852      2.00000
     12     -21.7759      2.00000
     13     -20.0347      2.00000
     14     -20.0329      2.00000
     15     -20.0321      2.00000
     16     -20.0228      2.00000
     17     -19.7789      2.00000
     18     -19.7500      2.00000
     19     -19.7007      2.00000
     20     -19.6833      2.00000
     21     -19.6029      2.00000
     22     -19.6017      2.00000
     23     -19.5473      2.00000
     24     -19.5451      2.00000
     25     -19.5061      2.00000
     26     -19.5009      2.00000
     27     -19.4688      2.00000
     28     -19.4639      2.00000
     29     -14.4659      2.00000
     30     -14.4648      2.00000
     31     -14.4638      2.00000
     32     -14.4423      2.00000
     33      -9.8354      2.00000
     34      -9.8058      2.00000
     35      -9.7556      2.00000
     36      -9.7155      2.00000
     37      -9.6378      2.00000
     38      -9.6263      2.00000
     39      -9.5854      2.00000
     40      -9.5590      2.00000
     41      -9.3849      2.00000
     42      -9.2985      2.00000
     43      -9.2660      2.00000
     44      -9.2204      2.00000
     45      -8.7164      2.00000
     46      -8.7064      2.00000
     47      -8.5832      2.00000
     48      -8.5762      2.00000
     49      -8.4110      2.00000
     50      -8.3592      2.00000
     51      -8.3018      2.00000
     52      -8.2769      2.00000
     53      -8.2104      2.00000
     54      -8.1327      2.00000
     55      -8.1130      2.00000
     56      -7.9867      2.00000
     57      -7.5382      2.00000
     58      -7.5195      2.00000
     59      -7.4928      2.00000
     60      -7.4698      2.00000
     61      -7.3989      2.00000
     62      -7.3752      2.00000
     63      -7.3629      2.00000
     64      -7.3446      2.00000
     65      -7.0935      2.00000
     66      -7.0892      2.00000
     67      -7.0756      2.00000
     68      -7.0442      2.00000
     69      -6.7528      2.00000
     70      -6.6888      2.00000
     71      -6.6779      2.00000
     72      -6.6451      2.00000
     73      -6.5744      2.00000
     74      -6.5547      2.00000
     75      -6.4767      2.00000
     76      -6.4292      2.00000
     77      -6.3226      2.00000
     78      -6.3092      2.00000
     79      -6.2453      2.00000
     80      -6.2020      2.00000
     81      -5.9883      2.00000
     82      -5.9266      2.00000
     83      -5.8110      2.00000
     84      -5.7786      2.00000
     85      -5.6409      2.00000
     86      -5.6083      2.00000
     87      -5.5739      2.00000
     88      -5.5399      2.00000
     89      -5.5034      2.00000
     90      -5.4846      2.00000
     91      -5.4165      2.00000
     92      -5.3654      2.00000
     93      -5.2238      2.00000
     94      -5.1634      2.00000
     95      -5.1176      2.00000
     96      -5.1038      2.00000
     97      -4.8881      2.00000
     98      -4.8302      2.00000
     99      -4.7764      2.00000
    100      -4.7387      2.00000
    101      -4.6971      2.00000
    102      -4.6697      2.00000
    103      -4.6257      2.00000
    104      -4.6133      2.00000
    105      -4.5839      2.00000
    106      -4.5143      2.00000
    107      -4.4631      2.00000
    108      -4.4266      2.00000
    109      -4.2665      2.00000
    110      -4.2487      2.00000
    111      -4.2410      2.00000
    112      -4.2170      2.00000
    113      -4.1152      2.00000
    114      -4.0412      2.00000
    115      -4.0115      2.00000
    116      -3.8821      2.00000
    117      -3.3345      2.00000
    118      -3.1313      2.00000
    119      -2.9354      2.00000
    120      -2.8813      2.00000
    121      -2.8045      2.00000
    122      -2.7643      2.00000
    123      -2.6226      2.00000
    124      -2.5366      2.00000
    125      -2.4781      2.00000
    126      -2.4236      2.00000
    127      -2.3664      2.00000
    128      -2.3339      2.00000
    129      -2.2979      2.00000
    130      -2.2734      2.00000
    131      -2.2436      2.00000
    132      -2.2126      2.00000
    133      -2.1747      2.00000
    134      -2.1130      2.00000
    135      -2.0784      2.00000
    136      -2.0488      2.00000
    137      -2.0136      2.00000
    138      -1.9910      2.00000
    139      -1.9611      2.00000
    140      -1.9287      2.00000
    141      -1.8616      2.00000
    142      -1.8004      2.00000
    143      -1.7551      2.00000
    144      -1.7388      2.00000
    145      -1.4826      2.00000
    146      -1.4473      2.00000
    147      -1.3464      2.00000
    148      -1.2881      2.00000
    149      -1.2337      2.00000
    150      -1.1690      2.00000
    151      -1.1315      2.00000
    152      -1.1031      2.00000
    153      -0.9557      2.00081
    154      -0.8902      2.01277
    155      -0.8300      2.05824
    156      -0.7737      2.02378
    157       3.5951      0.00000
    158       3.6404      0.00000
    159       3.7014      0.00000
    160       3.7615      0.00000
    161       3.8255      0.00000
    162       3.8755      0.00000
    163       3.9044      0.00000
    164       3.9476      0.00000
    165       4.1304      0.00000
    166       4.2147      0.00000
    167       4.2621      0.00000
    168       4.3309      0.00000
    169       5.0676      0.00000
    170       5.4354      0.00000
    171       5.5032      0.00000
    172       5.7123      0.00000
    173       5.8469      0.00000
    174       5.9910      0.00000
    175       6.0465      0.00000
    176       6.1659      0.00000
    177       6.3448      0.00000
    178       6.3972      0.00000
    179       6.4607      0.00000
    180       6.6043      0.00000
    181       7.0561      0.00000
    182       7.1054      0.00000
    183       7.2682      0.00000
    184       7.3397      0.00000
    185       7.6648      0.00000
    186       7.7638      0.00000
    187       7.8538      0.00000
    188       7.9512      0.00000
    189       8.0363      0.00000
    190       8.0684      0.00000
    191       8.1401      0.00000
    192       8.2210      0.00000
    193       8.3418      0.00000
    194       8.3694      0.00000
    195       8.4290      0.00000
    196       8.4790      0.00000
    197       8.6134      0.00000
    198       8.6653      0.00000
    199       8.8247      0.00000
    200       8.9396      0.00000
    201       9.0502      0.00000
    202       9.1137      0.00000
    203       9.1674      0.00000
    204       9.2754      0.00000
    205       9.3010      0.00000
    206       9.4121      0.00000
    207       9.5096      0.00000
    208       9.5713      0.00000
    209       9.6617      0.00000
    210       9.7448      0.00000
    211       9.8145      0.00000
    212       9.8998      0.00000
    213       9.9866      0.00000
    214      10.0329      0.00000
    215      10.1078      0.00000
    216      10.1510      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0177      2.00000
      2     -21.9947      2.00000
      3     -21.9666      2.00000
      4     -21.9534      2.00000
      5     -21.8782      2.00000
      6     -21.8762      2.00000
      7     -21.8427      2.00000
      8     -21.8356      2.00000
      9     -21.8122      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7759      2.00000
     13     -20.0347      2.00000
     14     -20.0331      2.00000
     15     -20.0320      2.00000
     16     -20.0227      2.00000
     17     -19.7788      2.00000
     18     -19.7503      2.00000
     19     -19.7004      2.00000
     20     -19.6837      2.00000
     21     -19.6027      2.00000
     22     -19.6017      2.00000
     23     -19.5474      2.00000
     24     -19.5453      2.00000
     25     -19.5063      2.00000
     26     -19.5007      2.00000
     27     -19.4686      2.00000
     28     -19.4641      2.00000
     29     -14.4659      2.00000
     30     -14.4649      2.00000
     31     -14.4638      2.00000
     32     -14.4423      2.00000
     33      -9.8355      2.00000
     34      -9.8056      2.00000
     35      -9.7558      2.00000
     36      -9.7154      2.00000
     37      -9.6378      2.00000
     38      -9.6264      2.00000
     39      -9.5853      2.00000
     40      -9.5591      2.00000
     41      -9.3848      2.00000
     42      -9.2989      2.00000
     43      -9.2658      2.00000
     44      -9.2204      2.00000
     45      -8.7179      2.00000
     46      -8.7048      2.00000
     47      -8.5846      2.00000
     48      -8.5747      2.00000
     49      -8.4111      2.00000
     50      -8.3599      2.00000
     51      -8.3014      2.00000
     52      -8.2767      2.00000
     53      -8.2089      2.00000
     54      -8.1347      2.00000
     55      -8.1131      2.00000
     56      -7.9860      2.00000
     57      -7.5386      2.00000
     58      -7.5195      2.00000
     59      -7.4928      2.00000
     60      -7.4691      2.00000
     61      -7.3989      2.00000
     62      -7.3756      2.00000
     63      -7.3626      2.00000
     64      -7.3445      2.00000
     65      -7.0961      2.00000
     66      -7.0879      2.00000
     67      -7.0758      2.00000
     68      -7.0428      2.00000
     69      -6.7525      2.00000
     70      -6.6886      2.00000
     71      -6.6781      2.00000
     72      -6.6449      2.00000
     73      -6.5745      2.00000
     74      -6.5556      2.00000
     75      -6.4767      2.00000
     76      -6.4297      2.00000
     77      -6.3225      2.00000
     78      -6.3087      2.00000
     79      -6.2453      2.00000
     80      -6.2020      2.00000
     81      -5.9888      2.00000
     82      -5.9263      2.00000
     83      -5.8111      2.00000
     84      -5.7780      2.00000
     85      -5.6410      2.00000
     86      -5.6085      2.00000
     87      -5.5739      2.00000
     88      -5.5398      2.00000
     89      -5.5035      2.00000
     90      -5.4849      2.00000
     91      -5.4170      2.00000
     92      -5.3654      2.00000
     93      -5.2221      2.00000
     94      -5.1631      2.00000
     95      -5.1187      2.00000
     96      -5.1036      2.00000
     97      -4.8884      2.00000
     98      -4.8302      2.00000
     99      -4.7766      2.00000
    100      -4.7388      2.00000
    101      -4.6971      2.00000
    102      -4.6697      2.00000
    103      -4.6256      2.00000
    104      -4.6134      2.00000
    105      -4.5840      2.00000
    106      -4.5143      2.00000
    107      -4.4631      2.00000
    108      -4.4266      2.00000
    109      -4.2665      2.00000
    110      -4.2488      2.00000
    111      -4.2413      2.00000
    112      -4.2169      2.00000
    113      -4.1154      2.00000
    114      -4.0411      2.00000
    115      -4.0112      2.00000
    116      -3.8821      2.00000
    117      -3.3345      2.00000
    118      -3.1314      2.00000
    119      -2.9354      2.00000
    120      -2.8812      2.00000
    121      -2.8046      2.00000
    122      -2.7645      2.00000
    123      -2.6228      2.00000
    124      -2.5360      2.00000
    125      -2.4787      2.00000
    126      -2.4235      2.00000
    127      -2.3662      2.00000
    128      -2.3339      2.00000
    129      -2.2981      2.00000
    130      -2.2733      2.00000
    131      -2.2436      2.00000
    132      -2.2123      2.00000
    133      -2.1747      2.00000
    134      -2.1131      2.00000
    135      -2.0782      2.00000
    136      -2.0487      2.00000
    137      -2.0135      2.00000
    138      -1.9910      2.00000
    139      -1.9612      2.00000
    140      -1.9289      2.00000
    141      -1.8616      2.00000
    142      -1.8004      2.00000
    143      -1.7548      2.00000
    144      -1.7390      2.00000
    145      -1.4823      2.00000
    146      -1.4477      2.00000
    147      -1.3479      2.00000
    148      -1.2863      2.00000
    149      -1.2328      2.00000
    150      -1.1694      2.00000
    151      -1.1320      2.00000
    152      -1.1046      2.00000
    153      -0.9538      2.00089
    154      -0.8919      2.01202
    155      -0.8280      2.05996
    156      -0.7747      2.02708
    157       3.5952      0.00000
    158       3.6403      0.00000
    159       3.7014      0.00000
    160       3.7617      0.00000
    161       3.8255      0.00000
    162       3.8750      0.00000
    163       3.9049      0.00000
    164       3.9477      0.00000
    165       4.1303      0.00000
    166       4.2147      0.00000
    167       4.2622      0.00000
    168       4.3308      0.00000
    169       5.0678      0.00000
    170       5.4354      0.00000
    171       5.5030      0.00000
    172       5.7120      0.00000
    173       5.8469      0.00000
    174       5.9911      0.00000
    175       6.0466      0.00000
    176       6.1663      0.00000
    177       6.3458      0.00000
    178       6.3966      0.00000
    179       6.4606      0.00000
    180       6.6033      0.00000
    181       7.0557      0.00000
    182       7.1065      0.00000
    183       7.2679      0.00000
    184       7.3396      0.00000
    185       7.6652      0.00000
    186       7.7630      0.00000
    187       7.8536      0.00000
    188       7.9513      0.00000
    189       8.0363      0.00000
    190       8.0693      0.00000
    191       8.1398      0.00000
    192       8.2209      0.00000
    193       8.3413      0.00000
    194       8.3686      0.00000
    195       8.4287      0.00000
    196       8.4789      0.00000
    197       8.6141      0.00000
    198       8.6650      0.00000
    199       8.8268      0.00000
    200       8.9430      0.00000
    201       9.0481      0.00000
    202       9.1123      0.00000
    203       9.1676      0.00000
    204       9.2746      0.00000
    205       9.3019      0.00000
    206       9.4099      0.00000
    207       9.5101      0.00000
    208       9.5712      0.00000
    209       9.6619      0.00000
    210       9.7455      0.00000
    211       9.8148      0.00000
    212       9.8990      0.00000
    213       9.9861      0.00000
    214      10.0330      0.00000
    215      10.1080      0.00000
    216      10.1510      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.611   0.081   0.000   0.693
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.231   2.645   0.000   3.876
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.937 131.259  39.663 249.859

    CHARGE:  cpu time    0.06: real time    0.07
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.77
    STRESS:  cpu time    7.54: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.90928 -2965.23051 -3819.32856     0.05055     0.10471     0.09340
  Hartree  3196.32217  3660.94325  3275.03802     0.00372    -0.06828     0.05592
  E(xc)   -1437.38307 -1434.98270 -1436.86014    -0.00034    -0.00108     0.00038
  Local   -3194.77937 -4499.83235 -3309.33416    -0.03296     0.08340    -0.16278
  n-local  -948.32881  -979.36194  -965.21240    -0.00086    -0.01296     0.00358
  augment   313.69268   319.29703   317.86619    -0.00059    -0.00079    -0.00024
  Kinetic  5261.08697  5254.02691  5293.34766    -0.00378     0.00357    -0.00184
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89503     0.05342     0.71036     0.01575     0.10857    -0.01157
  in kB       1.87660     0.11200     1.48939     0.03302     0.22763    -0.02427
  external pressure =        1.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.196E-03 -.954E-03 -.123E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.132E-02 0.749E-04 0.115E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.300E-03 0.100E-03 -.303E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.405E-04 0.719E-03 0.478E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.572E-03 -.740E-03 -.803E-03
   -.834E+02 0.987E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.701E-04 0.179E-02 0.120E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.159E-03 -.972E-03 -.667E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.114E-03 0.222E-03 0.682E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.363E-03 0.643E-03 -.153E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.802E-03 -.687E-03 0.148E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.212E-03 0.208E-03 -.159E-02
   0.757E+02 -.889E+02 0.126E+03   -.112E+03 0.768E+02 -.145E+03   0.363E+02 0.121E+02 0.194E+02   -.715E-03 -.378E-02 0.137E-02
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.381E-03 0.250E-03 -.146E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.455E-03 -.149E-03 0.963E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.151E-03 0.134E-03 -.167E-02
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.184E-02 -.524E-03 0.182E-02
   -.820E+02 -.160E+03 -.484E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.481E-03 0.611E-03 0.527E-04
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.114E-03 -.216E-03 -.303E-03
   -.820E+02 0.160E+03 -.484E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.364E-03 0.157E-02 0.411E-03
   0.820E+02 -.160E+03 -.485E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.347E-03 -.410E-03 -.334E-03
   0.995E+01 -.161E+03 0.413E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.338E+02   -.677E-03 0.147E-03 0.171E-02
   -.995E+01 0.161E+03 0.414E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   -.221E-03 -.456E-03 -.182E-02
   0.996E+01 0.161E+03 0.413E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   0.536E-03 0.320E-02 0.179E-02
   -.996E+01 -.161E+03 0.414E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   0.925E-04 0.725E-04 -.184E-02
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.326E-03 -.726E-03 -.864E-03
   0.587E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.353E-03 0.445E-03 0.116E-02
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.494E+01 0.395E+01   0.949E-05 -.227E-03 -.756E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.494E+01 0.395E+01   0.412E-03 0.886E-03 0.909E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   -.850E-04 0.319E-03 -.668E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.380E-03 -.799E-03 0.460E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.200E-03 0.312E-03 -.926E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.301E+01 0.343E+01 -.637E+01   -.865E-06 -.131E-02 0.803E-03
   -.271E+02 0.110E+03 -.468E+01   0.274E+02 -.118E+03 0.453E+01   -.289E+00 0.777E+01 0.151E+00   -.407E-03 0.203E-04 0.482E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.290E+00 -.777E+01 0.151E+00   -.127E-03 -.245E-03 -.645E-03
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.289E+00 -.777E+01 0.151E+00   0.196E-03 0.126E-02 0.775E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   0.178E-03 0.202E-03 -.681E-03
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   0.210E-04 -.563E-04 -.200E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.668E-04 0.198E-03 0.232E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.654E-05 -.120E-03 -.291E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.291E-03 0.227E-03 0.381E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.628E-04 0.162E-03 -.199E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.724E-04 -.215E-03 0.146E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.526E-04 0.129E-03 -.203E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.658E-04 -.195E-03 0.215E-03
   -.709E+01 0.548E+02 -.744E+00   0.740E+01 -.604E+02 0.646E+00   -.312E+00 0.569E+01 0.946E-01   -.116E-03 -.178E-03 0.203E-03
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   -.538E-04 -.569E-04 -.196E-03
   -.710E+01 -.547E+02 -.740E+00   0.741E+01 0.604E+02 0.642E+00   -.312E+00 -.569E+01 0.948E-01   -.955E-05 0.486E-04 0.344E-03
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   0.553E-04 0.141E-03 -.190E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.683E-05 0.679E-03 -.233E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.418E-04 -.156E-03 0.670E-05
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.735E-04 0.213E-03 0.803E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.487E-04 -.182E-04 -.107E-03
   0.360E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.727E+00 0.464E+01 0.479E+01   -.191E-04 -.642E-03 -.375E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.212E-04 0.135E-04 0.129E-03
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.580E-04 -.799E-04 0.135E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.930E-04 0.516E-04 -.823E-04
   -.389E+02 0.796E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.662E-03 -.317E-03 0.633E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.251E-04 -.759E-04 -.200E-03
   -.389E+02 -.798E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.713E-05 0.138E-03 0.249E-03
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.254E-05 0.584E-04 -.269E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.427E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.117E-03 0.265E-03 -.438E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.265E-04 -.128E-03 -.240E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.259E-04 0.212E-03 0.215E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.311E-04 0.187E-04 -.219E-03
   0.158E+02 0.320E+02 -.299E+02   -.154E+02 -.370E+02 0.343E+02   -.423E+00 0.521E+01 -.456E+01   0.553E-04 -.791E-03 0.202E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.593E-04 -.105E-04 -.258E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.861E-05 0.527E-05 0.260E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.201E-04 0.949E-04 -.230E-03
   -.511E+02 0.321E+00 0.463E+02   0.560E+02 0.139E+00 -.492E+02   -.493E+01 -.464E+00 0.293E+01   -.153E-02 -.539E-03 0.254E-03
   0.511E+02 -.349E+00 0.463E+02   -.561E+02 -.110E+00 -.493E+02   0.495E+01 0.465E+00 0.294E+01   0.120E-03 -.429E-03 -.284E-03
   -.511E+02 -.341E+00 0.463E+02   0.560E+02 -.121E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   -.239E-03 0.456E-03 0.813E-03
   0.511E+02 0.348E+00 0.463E+02   -.561E+02 0.112E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.282E-03 0.216E-03 -.806E-03
   0.140E+03 0.203E+02 0.351E+01   -.168E+03 -.254E+02 -.189E+02   0.275E+02 0.493E+01 0.155E+02   -.139E-02 0.230E-02 -.543E-02
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.309E-03 -.310E-03 -.925E-03
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.912E-04 0.394E-03 0.940E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.208E-03 0.312E-03 -.873E-03
   -.310E+02 0.555E+01 -.111E+01   0.304E+02 -.569E+01 0.992E+00   0.642E+00 0.145E+00 0.114E+00   -.202E-03 -.629E-03 -.318E-02
   0.310E+02 -.556E+01 -.111E+01   -.304E+02 0.570E+01 0.987E+00   -.644E+00 -.147E+00 0.115E+00   -.828E-03 -.114E-02 0.298E-02
   -.310E+02 -.554E+01 -.110E+01   0.304E+02 0.568E+01 0.984E+00   0.641E+00 -.145E+00 0.114E+00   0.350E-03 0.596E-03 -.261E-02
   0.310E+02 0.559E+01 -.114E+01   -.303E+02 -.575E+01 0.102E+01   -.640E+00 0.153E+00 0.113E+00   0.707E-03 0.173E-02 0.194E-02
 -----------------------------------------------------------------------------------------------
   0.179E-01 0.716E-01 -.869E+02   -.160E-12 -.287E-12 0.103E-12   -.132E-01 -.757E-01 0.868E+02   -.378E-02 0.357E-02 -.810E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008232      0.000436      0.001779
      5.85174      4.41008      7.77832         0.008316     -0.000665      0.003080
      7.23227      0.58482      2.05292        -0.008346     -0.000606      0.002735
      1.49040      7.06570      7.77832         0.008241      0.001438      0.002351
      1.17849      1.78907      2.03720        -0.002119      0.006127      0.001823
      7.54419      5.86146      7.76259         0.001711     -0.006295      0.002925
      5.53982      2.03619      2.03720        -0.001916     -0.006588      0.003050
      3.18285      5.61433      7.76259         0.002218      0.006556      0.001926
      3.88750      5.58035      0.47905        -0.001698      0.001293     -0.001604
      4.83517      2.07017      6.20445         0.001669     -0.001683     -0.000937
      8.24884      5.89543      0.47905        -0.001047     -0.001254     -0.001036
      0.47384      1.75509      6.20445        -0.002660     -0.001951     -0.003198
      2.19921      7.04183      0.44383         0.003018     -0.000320     -0.001113
      6.52346      0.60869      6.16923        -0.002233      0.000004     -0.001590
      6.56055      4.43396      0.44383         0.003058      0.000350     -0.000520
      2.16213      3.21657      6.16923        -0.004717     -0.003483      0.000515
      4.95944      4.93485      3.06032         0.001653     -0.004488     -0.005502
      3.76324      2.71567      8.78572        -0.002084      0.004279     -0.006706
      0.59810      6.54093      3.06032         0.001755      0.005648     -0.005816
      8.12457      1.10959      8.78572        -0.001918     -0.004184     -0.006510
      4.40000      4.87738      5.22096        -0.000182     -0.006245      0.002324
      4.32268      2.77314     10.94636         0.000043      0.006265      0.002307
      0.03866      6.59841      5.22096        -0.000257      0.006692      0.002833
      8.68401      1.05212     10.94636         0.000067     -0.006188      0.001535
      2.37244      2.12406      1.73943         0.014610     -0.016380     -0.014097
      6.35023      5.52646      7.46483        -0.014408      0.016175     -0.014146
      6.73378      1.70120      1.73943         0.014520      0.016873     -0.013852
      1.98889      5.94933      7.46483        -0.014738     -0.017139     -0.014622
      2.81168      6.04831      0.95156        -0.005547     -0.007233      0.013454
      5.91099      1.60222      6.67695         0.004268      0.008805      0.013711
      7.17302      5.42748      0.95156        -0.005719      0.007150      0.013653
      1.54966      2.22304      6.67695         0.010631     -0.001410      0.012365
      4.70718      4.30298      4.13649        -0.000366      0.014385      0.004888
      4.01549      3.34754      9.86189         0.000888     -0.014313      0.005594
      0.34584      7.17281      4.13649        -0.000812     -0.015366      0.004750
      8.37683      0.47772      9.86189         0.000847      0.014163      0.005529
      2.98832      1.39735      1.17067        -0.000950      0.002190      0.001000
      5.73435      6.25318      6.89606         0.000964     -0.002306      0.001030
      7.34966      2.42791      1.17067        -0.001050     -0.002176      0.001111
      1.37301      5.22261      6.89606         0.000799      0.002241      0.000941
      2.37727      5.57205      1.85315         0.000237      0.001095     -0.000530
      6.34540      2.07847      7.57855        -0.000348     -0.001066     -0.000572
      6.73861      5.90374      1.85315         0.000328     -0.001249     -0.000563
      1.98406      1.74679      7.57855        -0.001161      0.000771     -0.000962
      4.76269      3.19589      4.11436        -0.000194      0.001063     -0.001327
      3.95998      4.45464      9.83976         0.000191     -0.000935     -0.001272
      0.40136      0.62937      4.11436         0.000070     -0.000956     -0.001711
      8.32132      7.02115      9.83976         0.000148      0.000938     -0.001283
      0.71609      4.85159      3.46300        -0.000493      0.000907      0.001816
      8.00658      2.79893      9.18840         0.000695     -0.002233      0.001390
      5.07743      6.62420      3.46300        -0.000723     -0.002609      0.001328
      3.64524      1.02633      9.18840         0.000785      0.002393      0.001435
      0.74117      3.15247      3.13074        -0.002916      0.009286      0.008525
      7.98150      4.49805      8.85614         0.002792     -0.007524      0.007626
      5.10251      0.67279      3.13074        -0.002849     -0.007480      0.007732
      3.62016      6.97773      8.85614         0.002825      0.007525      0.007787
      1.38574      3.72703      4.60455        -0.002545      0.003540     -0.009006
      7.33694      3.92350     10.32994         0.002685     -0.002669     -0.006908
      5.74708      0.09823      4.60455        -0.002878     -0.002844     -0.007180
      2.97560      7.55229     10.32994         0.002668      0.002668     -0.006898
      7.95018      4.68042      4.99747         0.006494     -0.019682      0.014957
      0.77249      2.97011     10.72287        -0.003593      0.003853     -0.001571
      3.58884      6.79537      4.99747         0.003588      0.003720     -0.001643
      5.13383      0.85515     10.72287        -0.003617     -0.003823     -0.001604
      8.13240      3.02399      5.17369        -0.013561      0.176913     -0.121414
      0.59027      4.61903     10.89909         0.000662     -0.006730     -0.003854
      3.77106      0.79377      5.17369        -0.000636     -0.006797     -0.003962
      4.95161      6.85675     10.89909         0.000617      0.006757     -0.003884
      0.63090      3.88174      3.88237         0.010800     -0.005004      0.000364
      8.09177      3.76879      9.60776        -0.009179      0.005303     -0.001462
      4.99224      7.59405      3.88237         0.009151      0.005419     -0.001477
      3.73043      0.05648      9.60776        -0.009276     -0.005333     -0.001234
      8.04581      3.79255      4.47702        -0.000096     -0.158350      0.106180
      0.67686      3.85797     10.20242         0.010421      0.004098      0.003507
      3.68447      0.03271      4.47702        -0.010488      0.004210      0.003672
      5.03820      7.61781     10.20242         0.010679     -0.004130      0.003055
      4.72373      3.82033      1.26521         0.000679      0.000703     -0.001359
      3.99894      3.83020      6.99060         0.000186     -0.000021     -0.001585
      0.36239      0.00493      1.26521         0.000740     -0.000641     -0.001332
      8.36028      7.64559      6.99060        -0.001163     -0.001882     -0.000743
 -----------------------------------------------------------------------------------
    total drift:                                0.000915     -0.000543     -0.155119


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62123001 eV

  energy  without entropy=     -482.63860769  energy(sigma->0) =     -482.62702257

 d Force =-0.6917452E-04[-0.265E-02, 0.252E-02]  d Energy =-0.9219572E-04 0.230E-04
 d Force = 0.5631182E+00[ 0.555E+00, 0.571E+00]  d Ewald  = 0.5631276E+00-0.944E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  56/ 66
  Displacement:        2/  2
  Total:             112/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.01: real time    0.01
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.91: real time    0.92
     LOOP+:  cpu time   40.68: real time   40.79


----------------------------------------- Iteration  114(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.05: real time    5.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.14: real time    5.15

 eigenvalue-minimisations  :  4152
 total energy-change (2. order) :-0.8448827E-04  (-0.3284285E-02)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5861251 magnetization 

 Broyden mixing:
  rms(total) = 0.51796E-02    rms(broyden)= 0.51680E-02
  rms(prec ) = 0.56526E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.36894651
  -Hartree energ DENC   =    -10132.30700997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31999145
  PAW double counting   =     28139.95536467   -28901.09334400
  entropy T*S    EENTRO =         0.01727047
  eigenvalues    EBANDS =     -2544.53383818
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62131360 eV

  energy without entropy =     -482.63858406  energy(sigma->0) =     -482.62707042


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  114(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.42: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.51

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.3418616E-04  (-0.3076287E-04)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5860938 magnetization 

 Broyden mixing:
  rms(total) = 0.30951E-02    rms(broyden)= 0.30944E-02
  rms(prec ) = 0.33955E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9661
  1.9661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.36894651
  -Hartree energ DENC   =    -10132.31101210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32021212
  PAW double counting   =     28139.97549201   -28901.11491282
  entropy T*S    EENTRO =         0.01725840
  eigenvalues    EBANDS =     -2544.52863736
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62134778 eV

  energy without entropy =     -482.63860618  energy(sigma->0) =     -482.62710058


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  114(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.34: real time    5.35
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.42: real time    5.44

 eigenvalue-minimisations  :  4440
 total energy-change (2. order) :-0.7289768E-05  (-0.1470480E-05)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5860762 magnetization 

 Broyden mixing:
  rms(total) = 0.68588E-03    rms(broyden)= 0.68557E-03
  rms(prec ) = 0.79161E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7025
  0.9727  2.4324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.36894651
  -Hartree energ DENC   =    -10132.31986020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32064337
  PAW double counting   =     28140.02633207   -28901.16536037
  entropy T*S    EENTRO =         0.01725466
  eigenvalues    EBANDS =     -2544.52061657
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62135507 eV

  energy without entropy =     -482.63860973  energy(sigma->0) =     -482.62710663


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  114(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.70: real time    5.71
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.78: real time    5.79

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) :-0.1054750E-05  (-0.2405867E-06)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5860809 magnetization 

 Broyden mixing:
  rms(total) = 0.25216E-03    rms(broyden)= 0.25208E-03
  rms(prec ) = 0.32039E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5583
  2.4927  1.0911  1.0911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.36894651
  -Hartree energ DENC   =    -10132.32377565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32076711
  PAW double counting   =     28140.02455048   -28901.16314550
  entropy T*S    EENTRO =         0.01725522
  eigenvalues    EBANDS =     -2544.51725975
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62135613 eV

  energy without entropy =     -482.63861134  energy(sigma->0) =     -482.62710787


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  114(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.69: real time    5.70
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.74: real time    5.75

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) :-0.1003777E-06  (-0.4775893E-07)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5860809 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.36894651
  -Hartree energ DENC   =    -10132.32465316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32076803
  PAW double counting   =     28140.02341416   -28901.16167861
  entropy T*S    EENTRO =         0.01725545
  eigenvalues    EBANDS =     -2544.51671407
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62135623 eV

  energy without entropy =     -482.63861168  energy(sigma->0) =     -482.62710804


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8692
   2-  1s   -505.8693
   3-  1s   -505.8689
   4-  1s   -505.8696
   5-  1s   -506.0266
   6-  1s   -506.0269
   7-  1s   -506.0266
   8-  1s   -506.0272
   9-  1s   -506.0322
  10-  1s   -506.0321
  11-  1s   -506.0321
  12-  1s   -506.0355
  13-  1s   -506.1471
  14-  1s   -506.1471
  15-  1s   -506.1471
  16-  1s   -506.1488
  17-  1s   -505.9738
  18-  1s   -505.9744
  19-  1s   -505.9733
  20-  1s   -505.9745
  21-  1s   -505.9161
  22-  1s   -505.9166
  23-  1s   -505.9155
  24-  1s   -505.9167
  25-  1s   -267.2571
  26-  1s   -267.2573
  27-  1s   -267.2569
  28-  1s   -267.2576
  29-  1s   -267.3742
  30-  1s   -267.3743
  31-  1s   -267.3742
  32-  1s   -267.3763
  33-  1s   -267.2748
  34-  1s   -267.2754
  35-  1s   -267.2742
  36-  1s   -267.2755
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3131
  70-  1s   -378.3147
  71-  1s   -378.3141
  72-  1s   -378.3147
  73-  1s   -376.6211
  74-  1s   -376.6144
  75-  1s   -376.6139
  76-  1s   -376.6143
  77-  1s  -9518.5435  2s  -1151.9875  2p   -997.6378  3s   -123.5719  3p    -77.7692
     
  78-  1s  -9518.5434  2s  -1151.9875  2p   -997.6378  3s   -123.5719  3p    -77.7693
     
  79-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5718  3p    -77.7691
     
  80-  1s  -9518.5436  2s  -1151.9876  2p   -997.6379  3s   -123.5720  3p    -77.7694
     

 E-fermi :  -0.6836     XC(G=0):  -8.6686     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0700      2.00000
      2     -22.0266      2.00000
      3     -21.9426      2.00000
      4     -21.9404      2.00000
      5     -21.8687      2.00000
      6     -21.8676      2.00000
      7     -21.8351      2.00000
      8     -21.8230      2.00000
      9     -21.8085      2.00000
     10     -21.7900      2.00000
     11     -21.7843      2.00000
     12     -21.7672      2.00000
     13     -20.0407      2.00000
     14     -20.0336      2.00000
     15     -20.0317      2.00000
     16     -20.0259      2.00000
     17     -19.8461      2.00000
     18     -19.7957      2.00000
     19     -19.6593      2.00000
     20     -19.6548      2.00000
     21     -19.5996      2.00000
     22     -19.5811      2.00000
     23     -19.5561      2.00000
     24     -19.5424      2.00000
     25     -19.5182      2.00000
     26     -19.4683      2.00000
     27     -19.4673      2.00000
     28     -19.4650      2.00000
     29     -14.4692      2.00000
     30     -14.4658      2.00000
     31     -14.4615      2.00000
     32     -14.4506      2.00000
     33      -9.9366      2.00000
     34      -9.8830      2.00000
     35      -9.8638      2.00000
     36      -9.8049      2.00000
     37      -9.7410      2.00000
     38      -9.6705      2.00000
     39      -9.5970      2.00000
     40      -9.5915      2.00000
     41      -9.2703      2.00000
     42      -9.1524      2.00000
     43      -9.1303      2.00000
     44      -9.0394      2.00000
     45      -8.5980      2.00000
     46      -8.5949      2.00000
     47      -8.5891      2.00000
     48      -8.5681      2.00000
     49      -8.5228      2.00000
     50      -8.5215      2.00000
     51      -8.2618      2.00000
     52      -8.2450      2.00000
     53      -8.2317      2.00000
     54      -8.2246      2.00000
     55      -7.8148      2.00000
     56      -7.6449      2.00000
     57      -7.6283      2.00000
     58      -7.6094      2.00000
     59      -7.5382      2.00000
     60      -7.4426      2.00000
     61      -7.4295      2.00000
     62      -7.4198      2.00000
     63      -7.3519      2.00000
     64      -7.3359      2.00000
     65      -7.1521      2.00000
     66      -7.1363      2.00000
     67      -7.1288      2.00000
     68      -7.0481      2.00000
     69      -6.8060      2.00000
     70      -6.7702      2.00000
     71      -6.7396      2.00000
     72      -6.7282      2.00000
     73      -6.6530      2.00000
     74      -6.5489      2.00000
     75      -6.4853      2.00000
     76      -6.3967      2.00000
     77      -6.2659      2.00000
     78      -6.2072      2.00000
     79      -6.1104      2.00000
     80      -6.0832      2.00000
     81      -6.0538      2.00000
     82      -5.9077      2.00000
     83      -5.7573      2.00000
     84      -5.7146      2.00000
     85      -5.6796      2.00000
     86      -5.5972      2.00000
     87      -5.5755      2.00000
     88      -5.5558      2.00000
     89      -5.4952      2.00000
     90      -5.4473      2.00000
     91      -5.4178      2.00000
     92      -5.4024      2.00000
     93      -5.3005      2.00000
     94      -5.2310      2.00000
     95      -5.1417      2.00000
     96      -5.0634      2.00000
     97      -4.9864      2.00000
     98      -4.9587      2.00000
     99      -4.8238      2.00000
    100      -4.7700      2.00000
    101      -4.7549      2.00000
    102      -4.6334      2.00000
    103      -4.5855      2.00000
    104      -4.5689      2.00000
    105      -4.5183      2.00000
    106      -4.4822      2.00000
    107      -4.4396      2.00000
    108      -4.4194      2.00000
    109      -4.2608      2.00000
    110      -4.2433      2.00000
    111      -4.2036      2.00000
    112      -4.1346      2.00000
    113      -4.0987      2.00000
    114      -3.8960      2.00000
    115      -3.7726      2.00000
    116      -3.7676      2.00000
    117      -3.7469      2.00000
    118      -3.3499      2.00000
    119      -2.9820      2.00000
    120      -2.8444      2.00000
    121      -2.8107      2.00000
    122      -2.7222      2.00000
    123      -2.6724      2.00000
    124      -2.6626      2.00000
    125      -2.5903      2.00000
    126      -2.5054      2.00000
    127      -2.4774      2.00000
    128      -2.4448      2.00000
    129      -2.3616      2.00000
    130      -2.3130      2.00000
    131      -2.2927      2.00000
    132      -2.2894      2.00000
    133      -2.2026      2.00000
    134      -2.1681      2.00000
    135      -2.1081      2.00000
    136      -2.0879      2.00000
    137      -2.0761      2.00000
    138      -2.0559      2.00000
    139      -1.8705      2.00000
    140      -1.8646      2.00000
    141      -1.8266      2.00000
    142      -1.6535      2.00000
    143      -1.6416      2.00000
    144      -1.6303      2.00000
    145      -1.3526      2.00000
    146      -1.3062      2.00000
    147      -1.3060      2.00000
    148      -1.2426      2.00000
    149      -1.2415      2.00000
    150      -1.2143      2.00000
    151      -1.1646      2.00000
    152      -1.0575      2.00000
    153      -1.0276      2.00001
    154      -0.8157      2.06842
    155      -0.7472      1.87136
    156      -0.6974      1.23180
    157       3.5917      0.00000
    158       3.6308      0.00000
    159       3.6915      0.00000
    160       3.7627      0.00000
    161       3.7823      0.00000
    162       3.8890      0.00000
    163       4.0239      0.00000
    164       4.0728      0.00000
    165       4.1129      0.00000
    166       4.1259      0.00000
    167       4.2117      0.00000
    168       4.3918      0.00000
    169       4.6191      0.00000
    170       5.1038      0.00000
    171       5.7008      0.00000
    172       5.8610      0.00000
    173       6.0741      0.00000
    174       6.1388      0.00000
    175       6.3191      0.00000
    176       6.3978      0.00000
    177       6.5802      0.00000
    178       6.5968      0.00000
    179       6.7141      0.00000
    180       6.7668      0.00000
    181       6.8680      0.00000
    182       7.1130      0.00000
    183       7.1315      0.00000
    184       7.4112      0.00000
    185       7.4690      0.00000
    186       7.6087      0.00000
    187       7.7303      0.00000
    188       7.7430      0.00000
    189       7.8677      0.00000
    190       7.9215      0.00000
    191       8.0125      0.00000
    192       8.2312      0.00000
    193       8.2320      0.00000
    194       8.2649      0.00000
    195       8.3155      0.00000
    196       8.4374      0.00000
    197       8.5592      0.00000
    198       8.7078      0.00000
    199       8.7355      0.00000
    200       8.7633      0.00000
    201       8.9235      0.00000
    202       9.0823      0.00000
    203       9.2573      0.00000
    204       9.2719      0.00000
    205       9.2802      0.00000
    206       9.3794      0.00000
    207       9.4441      0.00000
    208       9.5961      0.00000
    209       9.7443      0.00000
    210       9.7470      0.00000
    211       9.7581      0.00000
    212       9.9043      0.00000
    213       9.9969      0.00000
    214      10.1729      0.00000
    215      10.1797      0.00000
    216      10.1923      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0438      2.00000
      2     -22.0054      2.00000
      3     -21.9835      2.00000
      4     -21.9611      2.00000
      5     -21.8563      2.00000
      6     -21.8539      2.00000
      7     -21.8362      2.00000
      8     -21.8294      2.00000
      9     -21.8069      2.00000
     10     -21.7997      2.00000
     11     -21.7815      2.00000
     12     -21.7716      2.00000
     13     -20.0380      2.00000
     14     -20.0339      2.00000
     15     -20.0327      2.00000
     16     -20.0265      2.00000
     17     -19.8041      2.00000
     18     -19.7608      2.00000
     19     -19.7135      2.00000
     20     -19.6915      2.00000
     21     -19.5785      2.00000
     22     -19.5607      2.00000
     23     -19.5503      2.00000
     24     -19.5418      2.00000
     25     -19.5152      2.00000
     26     -19.4889      2.00000
     27     -19.4732      2.00000
     28     -19.4718      2.00000
     29     -14.4672      2.00000
     30     -14.4650      2.00000
     31     -14.4632      2.00000
     32     -14.4511      2.00000
     33      -9.9205      2.00000
     34      -9.8908      2.00000
     35      -9.8384      2.00000
     36      -9.8095      2.00000
     37      -9.7190      2.00000
     38      -9.6561      2.00000
     39      -9.6427      2.00000
     40      -9.6178      2.00000
     41      -9.2395      2.00000
     42      -9.1816      2.00000
     43      -9.0575      2.00000
     44      -9.0248      2.00000
     45      -8.6111      2.00000
     46      -8.6011      2.00000
     47      -8.5861      2.00000
     48      -8.5754      2.00000
     49      -8.4773      2.00000
     50      -8.4173      2.00000
     51      -8.3000      2.00000
     52      -8.2590      2.00000
     53      -8.2433      2.00000
     54      -8.1904      2.00000
     55      -8.1108      2.00000
     56      -7.9650      2.00000
     57      -7.5914      2.00000
     58      -7.5273      2.00000
     59      -7.4517      2.00000
     60      -7.4185      2.00000
     61      -7.4182      2.00000
     62      -7.3910      2.00000
     63      -7.3868      2.00000
     64      -7.3546      2.00000
     65      -7.1421      2.00000
     66      -7.1294      2.00000
     67      -7.0796      2.00000
     68      -7.0566      2.00000
     69      -6.7833      2.00000
     70      -6.7303      2.00000
     71      -6.6842      2.00000
     72      -6.6366      2.00000
     73      -6.5881      2.00000
     74      -6.5627      2.00000
     75      -6.4214      2.00000
     76      -6.3954      2.00000
     77      -6.3059      2.00000
     78      -6.2469      2.00000
     79      -6.2129      2.00000
     80      -6.1389      2.00000
     81      -5.9830      2.00000
     82      -5.8487      2.00000
     83      -5.8423      2.00000
     84      -5.7270      2.00000
     85      -5.6889      2.00000
     86      -5.6140      2.00000
     87      -5.5815      2.00000
     88      -5.5565      2.00000
     89      -5.5082      2.00000
     90      -5.4910      2.00000
     91      -5.4278      2.00000
     92      -5.4169      2.00000
     93      -5.1938      2.00000
     94      -5.1588      2.00000
     95      -5.1461      2.00000
     96      -5.0726      2.00000
     97      -4.8651      2.00000
     98      -4.8112      2.00000
     99      -4.7851      2.00000
    100      -4.6901      2.00000
    101      -4.6794      2.00000
    102      -4.6267      2.00000
    103      -4.6240      2.00000
    104      -4.5688      2.00000
    105      -4.5652      2.00000
    106      -4.5119      2.00000
    107      -4.4951      2.00000
    108      -4.4377      2.00000
    109      -4.2509      2.00000
    110      -4.2290      2.00000
    111      -4.1595      2.00000
    112      -4.1433      2.00000
    113      -4.1028      2.00000
    114      -4.0447      2.00000
    115      -4.0237      2.00000
    116      -3.9784      2.00000
    117      -3.6307      2.00000
    118      -3.2887      2.00000
    119      -3.2718      2.00000
    120      -3.1070      2.00000
    121      -2.6447      2.00000
    122      -2.6424      2.00000
    123      -2.5925      2.00000
    124      -2.5399      2.00000
    125      -2.4788      2.00000
    126      -2.4323      2.00000
    127      -2.4002      2.00000
    128      -2.3963      2.00000
    129      -2.3099      2.00000
    130      -2.2705      2.00000
    131      -2.2411      2.00000
    132      -2.2005      2.00000
    133      -2.1936      2.00000
    134      -2.1643      2.00000
    135      -2.1447      2.00000
    136      -2.1200      2.00000
    137      -2.0771      2.00000
    138      -2.0135      2.00000
    139      -1.9755      2.00000
    140      -1.8602      2.00000
    141      -1.8550      2.00000
    142      -1.7263      2.00000
    143      -1.6654      2.00000
    144      -1.6593      2.00000
    145      -1.3643      2.00000
    146      -1.2941      2.00000
    147      -1.2857      2.00000
    148      -1.2711      2.00000
    149      -1.1884      2.00000
    150      -1.1798      2.00000
    151      -1.0918      2.00000
    152      -1.0398      2.00001
    153      -0.9926      2.00011
    154      -0.9059      2.00728
    155      -0.8504      2.03991
    156      -0.8220      2.06468
    157       3.6020      0.00000
    158       3.6732      0.00000
    159       3.7477      0.00000
    160       3.8149      0.00000
    161       3.8479      0.00000
    162       3.8713      0.00000
    163       3.9505      0.00000
    164       3.9856      0.00000
    165       4.0918      0.00000
    166       4.1528      0.00000
    167       4.2196      0.00000
    168       4.3336      0.00000
    169       4.8230      0.00000
    170       5.2865      0.00000
    171       5.2943      0.00000
    172       5.6490      0.00000
    173       6.0299      0.00000
    174       6.0919      0.00000
    175       6.2616      0.00000
    176       6.3010      0.00000
    177       6.5864      0.00000
    178       6.6037      0.00000
    179       6.7460      0.00000
    180       6.8540      0.00000
    181       6.9325      0.00000
    182       7.0514      0.00000
    183       7.1397      0.00000
    184       7.2962      0.00000
    185       7.4435      0.00000
    186       7.5847      0.00000
    187       7.6260      0.00000
    188       7.8733      0.00000
    189       7.9657      0.00000
    190       7.9947      0.00000
    191       8.1629      0.00000
    192       8.1971      0.00000
    193       8.3446      0.00000
    194       8.4201      0.00000
    195       8.4655      0.00000
    196       8.5272      0.00000
    197       8.6294      0.00000
    198       8.7016      0.00000
    199       8.7902      0.00000
    200       8.8998      0.00000
    201       9.0014      0.00000
    202       9.1212      0.00000
    203       9.1590      0.00000
    204       9.2234      0.00000
    205       9.2468      0.00000
    206       9.2951      0.00000
    207       9.3235      0.00000
    208       9.5377      0.00000
    209       9.6528      0.00000
    210       9.7171      0.00000
    211       9.9642      0.00000
    212      10.0210      0.00000
    213      10.0672      0.00000
    214      10.0989      0.00000
    215      10.1433      0.00000
    216      10.1586      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0395      2.00000
      2     -22.0125      2.00000
      3     -21.9336      2.00000
      4     -21.9317      2.00000
      5     -21.9004      2.00000
      6     -21.8937      2.00000
      7     -21.8294      2.00000
      8     -21.8238      2.00000
      9     -21.8068      2.00000
     10     -21.7991      2.00000
     11     -21.7888      2.00000
     12     -21.7739      2.00000
     13     -20.0360      2.00000
     14     -20.0324      2.00000
     15     -20.0320      2.00000
     16     -20.0255      2.00000
     17     -19.8136      2.00000
     18     -19.7789      2.00000
     19     -19.6558      2.00000
     20     -19.6470      2.00000
     21     -19.6379      2.00000
     22     -19.6328      2.00000
     23     -19.5345      2.00000
     24     -19.5308      2.00000
     25     -19.4988      2.00000
     26     -19.4780      2.00000
     27     -19.4731      2.00000
     28     -19.4711      2.00000
     29     -14.4671      2.00000
     30     -14.4649      2.00000
     31     -14.4632      2.00000
     32     -14.4511      2.00000
     33      -9.8447      2.00000
     34      -9.7947      2.00000
     35      -9.7740      2.00000
     36      -9.7064      2.00000
     37      -9.6740      2.00000
     38      -9.6368      2.00000
     39      -9.5731      2.00000
     40      -9.5266      2.00000
     41      -9.4222      2.00000
     42      -9.2920      2.00000
     43      -9.2448      2.00000
     44      -9.2038      2.00000
     45      -8.7062      2.00000
     46      -8.6948      2.00000
     47      -8.5771      2.00000
     48      -8.5721      2.00000
     49      -8.4440      2.00000
     50      -8.4292      2.00000
     51      -8.2640      2.00000
     52      -8.2582      2.00000
     53      -8.2117      2.00000
     54      -8.1837      2.00000
     55      -8.0535      2.00000
     56      -7.9379      2.00000
     57      -7.5542      2.00000
     58      -7.5183      2.00000
     59      -7.4889      2.00000
     60      -7.4621      2.00000
     61      -7.4228      2.00000
     62      -7.3791      2.00000
     63      -7.3589      2.00000
     64      -7.3421      2.00000
     65      -7.1017      2.00000
     66      -7.0990      2.00000
     67      -7.0720      2.00000
     68      -7.0372      2.00000
     69      -6.7309      2.00000
     70      -6.6752      2.00000
     71      -6.6709      2.00000
     72      -6.6211      2.00000
     73      -6.5956      2.00000
     74      -6.5836      2.00000
     75      -6.4883      2.00000
     76      -6.4867      2.00000
     77      -6.3047      2.00000
     78      -6.3001      2.00000
     79      -6.2252      2.00000
     80      -6.2183      2.00000
     81      -6.0019      2.00000
     82      -5.9202      2.00000
     83      -5.7779      2.00000
     84      -5.7500      2.00000
     85      -5.6528      2.00000
     86      -5.5931      2.00000
     87      -5.5796      2.00000
     88      -5.5474      2.00000
     89      -5.5109      2.00000
     90      -5.4592      2.00000
     91      -5.4111      2.00000
     92      -5.3728      2.00000
     93      -5.2106      2.00000
     94      -5.1926      2.00000
     95      -5.0992      2.00000
     96      -5.0941      2.00000
     97      -4.8521      2.00000
     98      -4.8299      2.00000
     99      -4.7710      2.00000
    100      -4.7234      2.00000
    101      -4.6763      2.00000
    102      -4.6630      2.00000
    103      -4.6124      2.00000
    104      -4.5615      2.00000
    105      -4.5482      2.00000
    106      -4.5126      2.00000
    107      -4.4853      2.00000
    108      -4.4493      2.00000
    109      -4.2620      2.00000
    110      -4.2408      2.00000
    111      -4.2060      2.00000
    112      -4.2026      2.00000
    113      -4.1599      2.00000
    114      -4.0605      2.00000
    115      -4.0585      2.00000
    116      -4.0024      2.00000
    117      -3.4907      2.00000
    118      -3.2126      2.00000
    119      -3.0637      2.00000
    120      -2.9917      2.00000
    121      -2.6187      2.00000
    122      -2.6131      2.00000
    123      -2.5440      2.00000
    124      -2.5340      2.00000
    125      -2.4468      2.00000
    126      -2.4232      2.00000
    127      -2.4095      2.00000
    128      -2.3032      2.00000
    129      -2.3023      2.00000
    130      -2.2638      2.00000
    131      -2.2498      2.00000
    132      -2.1939      2.00000
    133      -2.1839      2.00000
    134      -2.1646      2.00000
    135      -2.1169      2.00000
    136      -2.1050      2.00000
    137      -2.0173      2.00000
    138      -2.0167      2.00000
    139      -1.9465      2.00000
    140      -1.9214      2.00000
    141      -1.8358      2.00000
    142      -1.8176      2.00000
    143      -1.7749      2.00000
    144      -1.7220      2.00000
    145      -1.4768      2.00000
    146      -1.4477      2.00000
    147      -1.2751      2.00000
    148      -1.2674      2.00000
    149      -1.1786      2.00000
    150      -1.1451      2.00000
    151      -1.0648      2.00000
    152      -1.0285      2.00001
    153      -1.0067      2.00005
    154      -0.8853      2.01512
    155      -0.8641      2.02847
    156      -0.8230      2.06394
    157       3.5476      0.00000
    158       3.5724      0.00000
    159       3.7212      0.00000
    160       3.7604      0.00000
    161       3.8018      0.00000
    162       3.8603      0.00000
    163       3.9227      0.00000
    164       3.9590      0.00000
    165       4.1969      0.00000
    166       4.2067      0.00000
    167       4.2894      0.00000
    168       4.3674      0.00000
    169       4.9103      0.00000
    170       5.3491      0.00000
    171       5.5832      0.00000
    172       5.7676      0.00000
    173       6.0286      0.00000
    174       6.1443      0.00000
    175       6.1574      0.00000
    176       6.3173      0.00000
    177       6.3359      0.00000
    178       6.4101      0.00000
    179       6.5729      0.00000
    180       6.7101      0.00000
    181       6.9490      0.00000
    182       6.9758      0.00000
    183       7.1229      0.00000
    184       7.1959      0.00000
    185       7.6632      0.00000
    186       7.6812      0.00000
    187       7.8114      0.00000
    188       7.9211      0.00000
    189       7.9334      0.00000
    190       8.0560      0.00000
    191       8.0915      0.00000
    192       8.1268      0.00000
    193       8.2228      0.00000
    194       8.2397      0.00000
    195       8.3940      0.00000
    196       8.5068      0.00000
    197       8.5387      0.00000
    198       8.6669      0.00000
    199       8.8126      0.00000
    200       8.8970      0.00000
    201       8.8998      0.00000
    202       9.0800      0.00000
    203       9.1805      0.00000
    204       9.2041      0.00000
    205       9.2513      0.00000
    206       9.4707      0.00000
    207       9.5547      0.00000
    208       9.6796      0.00000
    209       9.7507      0.00000
    210       9.8047      0.00000
    211       9.8844      0.00000
    212       9.9215      0.00000
    213       9.9908      0.00000
    214      10.0892      0.00000
    215      10.1243      0.00000
    216      10.2158      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0176      2.00000
      2     -21.9946      2.00000
      3     -21.9665      2.00000
      4     -21.9534      2.00000
      5     -21.8782      2.00000
      6     -21.8760      2.00000
      7     -21.8428      2.00000
      8     -21.8353      2.00000
      9     -21.8121      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7757      2.00000
     13     -20.0349      2.00000
     14     -20.0331      2.00000
     15     -20.0318      2.00000
     16     -20.0255      2.00000
     17     -19.7786      2.00000
     18     -19.7502      2.00000
     19     -19.7003      2.00000
     20     -19.6836      2.00000
     21     -19.6025      2.00000
     22     -19.6016      2.00000
     23     -19.5473      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5007      2.00000
     27     -19.4686      2.00000
     28     -19.4639      2.00000
     29     -14.4660      2.00000
     30     -14.4646      2.00000
     31     -14.4639      2.00000
     32     -14.4512      2.00000
     33      -9.8349      2.00000
     34      -9.8055      2.00000
     35      -9.7557      2.00000
     36      -9.7159      2.00000
     37      -9.6381      2.00000
     38      -9.6249      2.00000
     39      -9.5849      2.00000
     40      -9.5591      2.00000
     41      -9.3849      2.00000
     42      -9.2988      2.00000
     43      -9.2659      2.00000
     44      -9.2200      2.00000
     45      -8.7178      2.00000
     46      -8.7033      2.00000
     47      -8.5841      2.00000
     48      -8.5727      2.00000
     49      -8.4111      2.00000
     50      -8.3600      2.00000
     51      -8.3025      2.00000
     52      -8.2769      2.00000
     53      -8.2104      2.00000
     54      -8.1348      2.00000
     55      -8.1127      2.00000
     56      -7.9869      2.00000
     57      -7.5385      2.00000
     58      -7.5194      2.00000
     59      -7.4929      2.00000
     60      -7.4698      2.00000
     61      -7.3985      2.00000
     62      -7.3758      2.00000
     63      -7.3630      2.00000
     64      -7.3447      2.00000
     65      -7.0976      2.00000
     66      -7.0895      2.00000
     67      -7.0759      2.00000
     68      -7.0467      2.00000
     69      -6.7521      2.00000
     70      -6.6885      2.00000
     71      -6.6778      2.00000
     72      -6.6445      2.00000
     73      -6.5748      2.00000
     74      -6.5539      2.00000
     75      -6.4768      2.00000
     76      -6.4290      2.00000
     77      -6.3221      2.00000
     78      -6.3083      2.00000
     79      -6.2452      2.00000
     80      -6.2018      2.00000
     81      -5.9883      2.00000
     82      -5.9265      2.00000
     83      -5.8110      2.00000
     84      -5.7770      2.00000
     85      -5.6404      2.00000
     86      -5.6081      2.00000
     87      -5.5742      2.00000
     88      -5.5398      2.00000
     89      -5.5034      2.00000
     90      -5.4837      2.00000
     91      -5.4160      2.00000
     92      -5.3653      2.00000
     93      -5.2221      2.00000
     94      -5.1595      2.00000
     95      -5.1168      2.00000
     96      -5.1034      2.00000
     97      -4.8881      2.00000
     98      -4.8297      2.00000
     99      -4.7762      2.00000
    100      -4.7386      2.00000
    101      -4.6968      2.00000
    102      -4.6693      2.00000
    103      -4.6252      2.00000
    104      -4.6131      2.00000
    105      -4.5838      2.00000
    106      -4.5141      2.00000
    107      -4.4628      2.00000
    108      -4.4263      2.00000
    109      -4.2662      2.00000
    110      -4.2484      2.00000
    111      -4.2410      2.00000
    112      -4.2166      2.00000
    113      -4.1151      2.00000
    114      -4.0403      2.00000
    115      -4.0110      2.00000
    116      -3.8819      2.00000
    117      -3.3346      2.00000
    118      -3.1309      2.00000
    119      -2.9354      2.00000
    120      -2.8807      2.00000
    121      -2.8045      2.00000
    122      -2.7644      2.00000
    123      -2.6225      2.00000
    124      -2.5360      2.00000
    125      -2.4784      2.00000
    126      -2.4235      2.00000
    127      -2.3662      2.00000
    128      -2.3340      2.00000
    129      -2.2980      2.00000
    130      -2.2733      2.00000
    131      -2.2436      2.00000
    132      -2.2125      2.00000
    133      -2.1748      2.00000
    134      -2.1128      2.00000
    135      -2.0782      2.00000
    136      -2.0487      2.00000
    137      -2.0134      2.00000
    138      -1.9911      2.00000
    139      -1.9610      2.00000
    140      -1.9285      2.00000
    141      -1.8615      2.00000
    142      -1.8005      2.00000
    143      -1.7551      2.00000
    144      -1.7389      2.00000
    145      -1.4828      2.00000
    146      -1.4484      2.00000
    147      -1.3478      2.00000
    148      -1.2882      2.00000
    149      -1.2337      2.00000
    150      -1.1692      2.00000
    151      -1.1343      2.00000
    152      -1.1053      2.00000
    153      -0.9556      2.00082
    154      -0.8920      2.01206
    155      -0.8305      2.05797
    156      -0.7745      2.02606
    157       3.5950      0.00000
    158       3.6404      0.00000
    159       3.7012      0.00000
    160       3.7617      0.00000
    161       3.8255      0.00000
    162       3.8754      0.00000
    163       3.9045      0.00000
    164       3.9478      0.00000
    165       4.1305      0.00000
    166       4.2149      0.00000
    167       4.2619      0.00000
    168       4.3311      0.00000
    169       5.0676      0.00000
    170       5.4353      0.00000
    171       5.5029      0.00000
    172       5.7117      0.00000
    173       5.8471      0.00000
    174       5.9908      0.00000
    175       6.0459      0.00000
    176       6.1661      0.00000
    177       6.3450      0.00000
    178       6.3967      0.00000
    179       6.4617      0.00000
    180       6.6038      0.00000
    181       7.0561      0.00000
    182       7.1065      0.00000
    183       7.2679      0.00000
    184       7.3401      0.00000
    185       7.6651      0.00000
    186       7.7634      0.00000
    187       7.8533      0.00000
    188       7.9513      0.00000
    189       8.0368      0.00000
    190       8.0695      0.00000
    191       8.1399      0.00000
    192       8.2211      0.00000
    193       8.3408      0.00000
    194       8.3688      0.00000
    195       8.4289      0.00000
    196       8.4784      0.00000
    197       8.6129      0.00000
    198       8.6656      0.00000
    199       8.8262      0.00000
    200       8.9433      0.00000
    201       9.0459      0.00000
    202       9.1106      0.00000
    203       9.1673      0.00000
    204       9.2726      0.00000
    205       9.3022      0.00000
    206       9.4121      0.00000
    207       9.5099      0.00000
    208       9.5720      0.00000
    209       9.6610      0.00000
    210       9.7458      0.00000
    211       9.8138      0.00000
    212       9.8996      0.00000
    213       9.9862      0.00000
    214      10.0332      0.00000
    215      10.1084      0.00000
    216      10.1506      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0438      2.00000
      2     -22.0054      2.00000
      3     -21.9835      2.00000
      4     -21.9611      2.00000
      5     -21.8565      2.00000
      6     -21.8537      2.00000
      7     -21.8361      2.00000
      8     -21.8296      2.00000
      9     -21.8069      2.00000
     10     -21.7996      2.00000
     11     -21.7815      2.00000
     12     -21.7715      2.00000
     13     -20.0381      2.00000
     14     -20.0339      2.00000
     15     -20.0326      2.00000
     16     -20.0265      2.00000
     17     -19.8042      2.00000
     18     -19.7608      2.00000
     19     -19.7134      2.00000
     20     -19.6915      2.00000
     21     -19.5786      2.00000
     22     -19.5607      2.00000
     23     -19.5503      2.00000
     24     -19.5418      2.00000
     25     -19.5152      2.00000
     26     -19.4889      2.00000
     27     -19.4732      2.00000
     28     -19.4718      2.00000
     29     -14.4672      2.00000
     30     -14.4649      2.00000
     31     -14.4632      2.00000
     32     -14.4511      2.00000
     33      -9.9205      2.00000
     34      -9.8909      2.00000
     35      -9.8383      2.00000
     36      -9.8095      2.00000
     37      -9.7189      2.00000
     38      -9.6563      2.00000
     39      -9.6427      2.00000
     40      -9.6178      2.00000
     41      -9.2393      2.00000
     42      -9.1817      2.00000
     43      -9.0574      2.00000
     44      -9.0249      2.00000
     45      -8.6108      2.00000
     46      -8.6014      2.00000
     47      -8.5866      2.00000
     48      -8.5750      2.00000
     49      -8.4770      2.00000
     50      -8.4173      2.00000
     51      -8.3000      2.00000
     52      -8.2588      2.00000
     53      -8.2432      2.00000
     54      -8.1906      2.00000
     55      -8.1111      2.00000
     56      -7.9648      2.00000
     57      -7.5913      2.00000
     58      -7.5274      2.00000
     59      -7.4517      2.00000
     60      -7.4186      2.00000
     61      -7.4181      2.00000
     62      -7.3910      2.00000
     63      -7.3868      2.00000
     64      -7.3546      2.00000
     65      -7.1425      2.00000
     66      -7.1290      2.00000
     67      -7.0792      2.00000
     68      -7.0571      2.00000
     69      -6.7833      2.00000
     70      -6.7302      2.00000
     71      -6.6842      2.00000
     72      -6.6363      2.00000
     73      -6.5888      2.00000
     74      -6.5625      2.00000
     75      -6.4219      2.00000
     76      -6.3949      2.00000
     77      -6.3064      2.00000
     78      -6.2466      2.00000
     79      -6.2127      2.00000
     80      -6.1389      2.00000
     81      -5.9829      2.00000
     82      -5.8491      2.00000
     83      -5.8426      2.00000
     84      -5.7262      2.00000
     85      -5.6881      2.00000
     86      -5.6147      2.00000
     87      -5.5820      2.00000
     88      -5.5567      2.00000
     89      -5.5079      2.00000
     90      -5.4911      2.00000
     91      -5.4283      2.00000
     92      -5.4163      2.00000
     93      -5.1932      2.00000
     94      -5.1593      2.00000
     95      -5.1466      2.00000
     96      -5.0718      2.00000
     97      -4.8652      2.00000
     98      -4.8112      2.00000
     99      -4.7855      2.00000
    100      -4.6900      2.00000
    101      -4.6796      2.00000
    102      -4.6267      2.00000
    103      -4.6239      2.00000
    104      -4.5688      2.00000
    105      -4.5653      2.00000
    106      -4.5118      2.00000
    107      -4.4951      2.00000
    108      -4.4378      2.00000
    109      -4.2510      2.00000
    110      -4.2289      2.00000
    111      -4.1595      2.00000
    112      -4.1433      2.00000
    113      -4.1029      2.00000
    114      -4.0447      2.00000
    115      -4.0238      2.00000
    116      -3.9782      2.00000
    117      -3.6307      2.00000
    118      -3.2886      2.00000
    119      -3.2718      2.00000
    120      -3.1072      2.00000
    121      -2.6450      2.00000
    122      -2.6422      2.00000
    123      -2.5924      2.00000
    124      -2.5400      2.00000
    125      -2.4783      2.00000
    126      -2.4321      2.00000
    127      -2.4008      2.00000
    128      -2.3960      2.00000
    129      -2.3100      2.00000
    130      -2.2705      2.00000
    131      -2.2413      2.00000
    132      -2.2002      2.00000
    133      -2.1939      2.00000
    134      -2.1641      2.00000
    135      -2.1447      2.00000
    136      -2.1199      2.00000
    137      -2.0770      2.00000
    138      -2.0136      2.00000
    139      -1.9756      2.00000
    140      -1.8602      2.00000
    141      -1.8551      2.00000
    142      -1.7261      2.00000
    143      -1.6654      2.00000
    144      -1.6594      2.00000
    145      -1.3646      2.00000
    146      -1.2942      2.00000
    147      -1.2856      2.00000
    148      -1.2707      2.00000
    149      -1.1885      2.00000
    150      -1.1799      2.00000
    151      -1.0920      2.00000
    152      -1.0399      2.00001
    153      -0.9924      2.00011
    154      -0.9057      2.00733
    155      -0.8504      2.03988
    156      -0.8220      2.06463
    157       3.6021      0.00000
    158       3.6733      0.00000
    159       3.7478      0.00000
    160       3.8146      0.00000
    161       3.8480      0.00000
    162       3.8712      0.00000
    163       3.9505      0.00000
    164       3.9856      0.00000
    165       4.0918      0.00000
    166       4.1528      0.00000
    167       4.2196      0.00000
    168       4.3336      0.00000
    169       4.8231      0.00000
    170       5.2864      0.00000
    171       5.2943      0.00000
    172       5.6494      0.00000
    173       6.0299      0.00000
    174       6.0910      0.00000
    175       6.2617      0.00000
    176       6.3019      0.00000
    177       6.5863      0.00000
    178       6.6036      0.00000
    179       6.7461      0.00000
    180       6.8540      0.00000
    181       6.9326      0.00000
    182       7.0511      0.00000
    183       7.1396      0.00000
    184       7.2964      0.00000
    185       7.4427      0.00000
    186       7.5849      0.00000
    187       7.6268      0.00000
    188       7.8731      0.00000
    189       7.9655      0.00000
    190       7.9945      0.00000
    191       8.1628      0.00000
    192       8.1970      0.00000
    193       8.3443      0.00000
    194       8.4209      0.00000
    195       8.4651      0.00000
    196       8.5284      0.00000
    197       8.6284      0.00000
    198       8.7015      0.00000
    199       8.7914      0.00000
    200       8.8999      0.00000
    201       8.9998      0.00000
    202       9.1236      0.00000
    203       9.1598      0.00000
    204       9.2183      0.00000
    205       9.2469      0.00000
    206       9.2978      0.00000
    207       9.3237      0.00000
    208       9.5374      0.00000
    209       9.6531      0.00000
    210       9.7170      0.00000
    211       9.9635      0.00000
    212      10.0209      0.00000
    213      10.0670      0.00000
    214      10.0992      0.00000
    215      10.1428      0.00000
    216      10.1590      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0177      2.00000
      2     -21.9944      2.00000
      3     -21.9667      2.00000
      4     -21.9531      2.00000
      5     -21.8781      2.00000
      6     -21.8764      2.00000
      7     -21.8424      2.00000
      8     -21.8354      2.00000
      9     -21.8121      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7757      2.00000
     13     -20.0350      2.00000
     14     -20.0328      2.00000
     15     -20.0318      2.00000
     16     -20.0256      2.00000
     17     -19.7788      2.00000
     18     -19.7499      2.00000
     19     -19.7006      2.00000
     20     -19.6832      2.00000
     21     -19.6028      2.00000
     22     -19.6017      2.00000
     23     -19.5471      2.00000
     24     -19.5451      2.00000
     25     -19.5061      2.00000
     26     -19.5007      2.00000
     27     -19.4687      2.00000
     28     -19.4639      2.00000
     29     -14.4660      2.00000
     30     -14.4647      2.00000
     31     -14.4638      2.00000
     32     -14.4511      2.00000
     33      -9.8350      2.00000
     34      -9.8055      2.00000
     35      -9.7557      2.00000
     36      -9.7159      2.00000
     37      -9.6375      2.00000
     38      -9.6254      2.00000
     39      -9.5848      2.00000
     40      -9.5592      2.00000
     41      -9.3848      2.00000
     42      -9.2986      2.00000
     43      -9.2660      2.00000
     44      -9.2202      2.00000
     45      -8.7150      2.00000
     46      -8.7062      2.00000
     47      -8.5815      2.00000
     48      -8.5757      2.00000
     49      -8.4109      2.00000
     50      -8.3592      2.00000
     51      -8.3025      2.00000
     52      -8.2770      2.00000
     53      -8.2103      2.00000
     54      -8.1349      2.00000
     55      -8.1130      2.00000
     56      -7.9868      2.00000
     57      -7.5387      2.00000
     58      -7.5196      2.00000
     59      -7.4928      2.00000
     60      -7.4695      2.00000
     61      -7.3987      2.00000
     62      -7.3756      2.00000
     63      -7.3633      2.00000
     64      -7.3445      2.00000
     65      -7.0977      2.00000
     66      -7.0907      2.00000
     67      -7.0741      2.00000
     68      -7.0470      2.00000
     69      -6.7525      2.00000
     70      -6.6876      2.00000
     71      -6.6786      2.00000
     72      -6.6446      2.00000
     73      -6.5743      2.00000
     74      -6.5542      2.00000
     75      -6.4760      2.00000
     76      -6.4288      2.00000
     77      -6.3223      2.00000
     78      -6.3090      2.00000
     79      -6.2448      2.00000
     80      -6.2020      2.00000
     81      -5.9886      2.00000
     82      -5.9263      2.00000
     83      -5.8104      2.00000
     84      -5.7781      2.00000
     85      -5.6394      2.00000
     86      -5.6082      2.00000
     87      -5.5744      2.00000
     88      -5.5400      2.00000
     89      -5.5023      2.00000
     90      -5.4847      2.00000
     91      -5.4163      2.00000
     92      -5.3650      2.00000
     93      -5.2213      2.00000
     94      -5.1636      2.00000
     95      -5.1177      2.00000
     96      -5.1003      2.00000
     97      -4.8867      2.00000
     98      -4.8299      2.00000
     99      -4.7765      2.00000
    100      -4.7381      2.00000
    101      -4.6968      2.00000
    102      -4.6695      2.00000
    103      -4.6254      2.00000
    104      -4.6131      2.00000
    105      -4.5837      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4263      2.00000
    109      -4.2661      2.00000
    110      -4.2484      2.00000
    111      -4.2408      2.00000
    112      -4.2167      2.00000
    113      -4.1146      2.00000
    114      -4.0409      2.00000
    115      -4.0114      2.00000
    116      -3.8820      2.00000
    117      -3.3343      2.00000
    118      -3.1309      2.00000
    119      -2.9354      2.00000
    120      -2.8810      2.00000
    121      -2.8043      2.00000
    122      -2.7643      2.00000
    123      -2.6229      2.00000
    124      -2.5361      2.00000
    125      -2.4786      2.00000
    126      -2.4233      2.00000
    127      -2.3662      2.00000
    128      -2.3339      2.00000
    129      -2.2979      2.00000
    130      -2.2732      2.00000
    131      -2.2436      2.00000
    132      -2.2125      2.00000
    133      -2.1746      2.00000
    134      -2.1129      2.00000
    135      -2.0784      2.00000
    136      -2.0486      2.00000
    137      -2.0133      2.00000
    138      -1.9909      2.00000
    139      -1.9611      2.00000
    140      -1.9287      2.00000
    141      -1.8616      2.00000
    142      -1.8004      2.00000
    143      -1.7549      2.00000
    144      -1.7390      2.00000
    145      -1.4827      2.00000
    146      -1.4485      2.00000
    147      -1.3479      2.00000
    148      -1.2883      2.00000
    149      -1.2335      2.00000
    150      -1.1692      2.00000
    151      -1.1341      2.00000
    152      -1.1054      2.00000
    153      -0.9558      2.00081
    154      -0.8918      2.01213
    155      -0.8304      2.05809
    156      -0.7747      2.02679
    157       3.5950      0.00000
    158       3.6402      0.00000
    159       3.7016      0.00000
    160       3.7616      0.00000
    161       3.8252      0.00000
    162       3.8751      0.00000
    163       3.9048      0.00000
    164       3.9479      0.00000
    165       4.1305      0.00000
    166       4.2145      0.00000
    167       4.2623      0.00000
    168       4.3310      0.00000
    169       5.0677      0.00000
    170       5.4351      0.00000
    171       5.5029      0.00000
    172       5.7119      0.00000
    173       5.8468      0.00000
    174       5.9908      0.00000
    175       6.0464      0.00000
    176       6.1657      0.00000
    177       6.3453      0.00000
    178       6.3968      0.00000
    179       6.4609      0.00000
    180       6.6044      0.00000
    181       7.0558      0.00000
    182       7.1062      0.00000
    183       7.2679      0.00000
    184       7.3402      0.00000
    185       7.6648      0.00000
    186       7.7637      0.00000
    187       7.8534      0.00000
    188       7.9515      0.00000
    189       8.0368      0.00000
    190       8.0696      0.00000
    191       8.1396      0.00000
    192       8.2204      0.00000
    193       8.3415      0.00000
    194       8.3693      0.00000
    195       8.4287      0.00000
    196       8.4784      0.00000
    197       8.6129      0.00000
    198       8.6639      0.00000
    199       8.8264      0.00000
    200       8.9430      0.00000
    201       9.0506      0.00000
    202       9.1128      0.00000
    203       9.1626      0.00000
    204       9.2729      0.00000
    205       9.3032      0.00000
    206       9.4104      0.00000
    207       9.5101      0.00000
    208       9.5721      0.00000
    209       9.6615      0.00000
    210       9.7459      0.00000
    211       9.8137      0.00000
    212       9.8988      0.00000
    213       9.9860      0.00000
    214      10.0334      0.00000
    215      10.1085      0.00000
    216      10.1502      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0395      2.00000
      2     -22.0125      2.00000
      3     -21.9336      2.00000
      4     -21.9317      2.00000
      5     -21.9004      2.00000
      6     -21.8938      2.00000
      7     -21.8297      2.00000
      8     -21.8237      2.00000
      9     -21.8067      2.00000
     10     -21.7992      2.00000
     11     -21.7888      2.00000
     12     -21.7739      2.00000
     13     -20.0358      2.00000
     14     -20.0326      2.00000
     15     -20.0320      2.00000
     16     -20.0255      2.00000
     17     -19.8136      2.00000
     18     -19.7789      2.00000
     19     -19.6557      2.00000
     20     -19.6470      2.00000
     21     -19.6378      2.00000
     22     -19.6330      2.00000
     23     -19.5343      2.00000
     24     -19.5311      2.00000
     25     -19.4986      2.00000
     26     -19.4780      2.00000
     27     -19.4730      2.00000
     28     -19.4711      2.00000
     29     -14.4671      2.00000
     30     -14.4649      2.00000
     31     -14.4632      2.00000
     32     -14.4511      2.00000
     33      -9.8449      2.00000
     34      -9.7947      2.00000
     35      -9.7737      2.00000
     36      -9.7059      2.00000
     37      -9.6738      2.00000
     38      -9.6377      2.00000
     39      -9.5735      2.00000
     40      -9.5264      2.00000
     41      -9.4222      2.00000
     42      -9.2919      2.00000
     43      -9.2446      2.00000
     44      -9.2040      2.00000
     45      -8.7062      2.00000
     46      -8.6950      2.00000
     47      -8.5771      2.00000
     48      -8.5716      2.00000
     49      -8.4444      2.00000
     50      -8.4292      2.00000
     51      -8.2642      2.00000
     52      -8.2581      2.00000
     53      -8.2117      2.00000
     54      -8.1835      2.00000
     55      -8.0535      2.00000
     56      -7.9381      2.00000
     57      -7.5542      2.00000
     58      -7.5183      2.00000
     59      -7.4890      2.00000
     60      -7.4620      2.00000
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     62      -7.3792      2.00000
     63      -7.3587      2.00000
     64      -7.3422      2.00000
     65      -7.1012      2.00000
     66      -7.0991      2.00000
     67      -7.0727      2.00000
     68      -7.0369      2.00000
     69      -6.7305      2.00000
     70      -6.6751      2.00000
     71      -6.6709      2.00000
     72      -6.6217      2.00000
     73      -6.5955      2.00000
     74      -6.5841      2.00000
     75      -6.4886      2.00000
     76      -6.4859      2.00000
     77      -6.3048      2.00000
     78      -6.3004      2.00000
     79      -6.2250      2.00000
     80      -6.2183      2.00000
     81      -6.0019      2.00000
     82      -5.9200      2.00000
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     84      -5.7500      2.00000
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     93      -5.2103      2.00000
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    117      -3.4903      2.00000
    118      -3.2129      2.00000
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    120      -2.9920      2.00000
    121      -2.6187      2.00000
    122      -2.6128      2.00000
    123      -2.5440      2.00000
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    125      -2.4467      2.00000
    126      -2.4231      2.00000
    127      -2.4094      2.00000
    128      -2.3031      2.00000
    129      -2.3024      2.00000
    130      -2.2638      2.00000
    131      -2.2498      2.00000
    132      -2.1941      2.00000
    133      -2.1837      2.00000
    134      -2.1645      2.00000
    135      -2.1169      2.00000
    136      -2.1050      2.00000
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    138      -2.0168      2.00000
    139      -1.9467      2.00000
    140      -1.9214      2.00000
    141      -1.8356      2.00000
    142      -1.8176      2.00000
    143      -1.7747      2.00000
    144      -1.7220      2.00000
    145      -1.4768      2.00000
    146      -1.4477      2.00000
    147      -1.2749      2.00000
    148      -1.2673      2.00000
    149      -1.1787      2.00000
    150      -1.1453      2.00000
    151      -1.0648      2.00000
    152      -1.0285      2.00001
    153      -1.0067      2.00005
    154      -0.8852      2.01513
    155      -0.8641      2.02845
    156      -0.8230      2.06397
    157       3.5478      0.00000
    158       3.5722      0.00000
    159       3.7212      0.00000
    160       3.7603      0.00000
    161       3.8018      0.00000
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    163       3.9230      0.00000
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    165       4.1967      0.00000
    166       4.2069      0.00000
    167       4.2896      0.00000
    168       4.3673      0.00000
    169       4.9103      0.00000
    170       5.3489      0.00000
    171       5.5832      0.00000
    172       5.7680      0.00000
    173       6.0283      0.00000
    174       6.1444      0.00000
    175       6.1575      0.00000
    176       6.3175      0.00000
    177       6.3360      0.00000
    178       6.4100      0.00000
    179       6.5725      0.00000
    180       6.7105      0.00000
    181       6.9491      0.00000
    182       6.9755      0.00000
    183       7.1231      0.00000
    184       7.1960      0.00000
    185       7.6628      0.00000
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    187       7.8114      0.00000
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    190       8.0563      0.00000
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    198       8.6651      0.00000
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    200       8.8983      0.00000
    201       8.8998      0.00000
    202       9.0827      0.00000
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    204       9.2024      0.00000
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    211       9.8829      0.00000
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    213       9.9900      0.00000
    214      10.0893      0.00000
    215      10.1231      0.00000
    216      10.2159      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0177      2.00000
      2     -21.9944      2.00000
      3     -21.9668      2.00000
      4     -21.9531      2.00000
      5     -21.8784      2.00000
      6     -21.8760      2.00000
      7     -21.8427      2.00000
      8     -21.8352      2.00000
      9     -21.8121      2.00000
     10     -21.8012      2.00000
     11     -21.7852      2.00000
     12     -21.7757      2.00000
     13     -20.0347      2.00000
     14     -20.0330      2.00000
     15     -20.0320      2.00000
     16     -20.0255      2.00000
     17     -19.7788      2.00000
     18     -19.7499      2.00000
     19     -19.7006      2.00000
     20     -19.6831      2.00000
     21     -19.6030      2.00000
     22     -19.6015      2.00000
     23     -19.5473      2.00000
     24     -19.5449      2.00000
     25     -19.5060      2.00000
     26     -19.5008      2.00000
     27     -19.4687      2.00000
     28     -19.4639      2.00000
     29     -14.4660      2.00000
     30     -14.4646      2.00000
     31     -14.4639      2.00000
     32     -14.4511      2.00000
     33      -9.8352      2.00000
     34      -9.8055      2.00000
     35      -9.7553      2.00000
     36      -9.7154      2.00000
     37      -9.6377      2.00000
     38      -9.6260      2.00000
     39      -9.5853      2.00000
     40      -9.5588      2.00000
     41      -9.3849      2.00000
     42      -9.2983      2.00000
     43      -9.2659      2.00000
     44      -9.2203      2.00000
     45      -8.7150      2.00000
     46      -8.7063      2.00000
     47      -8.5811      2.00000
     48      -8.5759      2.00000
     49      -8.4104      2.00000
     50      -8.3600      2.00000
     51      -8.3024      2.00000
     52      -8.2770      2.00000
     53      -8.2105      2.00000
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     55      -8.1133      2.00000
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     57      -7.5388      2.00000
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     59      -7.4929      2.00000
     60      -7.4698      2.00000
     61      -7.3986      2.00000
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     63      -7.3629      2.00000
     64      -7.3448      2.00000
     65      -7.0966      2.00000
     66      -7.0904      2.00000
     67      -7.0760      2.00000
     68      -7.0467      2.00000
     69      -6.7522      2.00000
     70      -6.6883      2.00000
     71      -6.6778      2.00000
     72      -6.6448      2.00000
     73      -6.5739      2.00000
     74      -6.5547      2.00000
     75      -6.4766      2.00000
     76      -6.4283      2.00000
     77      -6.3222      2.00000
     78      -6.3091      2.00000
     79      -6.2449      2.00000
     80      -6.2018      2.00000
     81      -5.9882      2.00000
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     83      -5.8107      2.00000
     84      -5.7782      2.00000
     85      -5.6402      2.00000
     86      -5.6078      2.00000
     87      -5.5737      2.00000
     88      -5.5399      2.00000
     89      -5.5032      2.00000
     90      -5.4842      2.00000
     91      -5.4157      2.00000
     92      -5.3654      2.00000
     93      -5.2230      2.00000
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     95      -5.1160      2.00000
     96      -5.1017      2.00000
     97      -4.8874      2.00000
     98      -4.8300      2.00000
     99      -4.7760      2.00000
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    150      -1.1693      2.00000
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    153      -0.9557      2.00081
    154      -0.8920      2.01204
    155      -0.8304      2.05810
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    157       3.5950      0.00000
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    190       8.0690      0.00000
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    192       8.2208      0.00000
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    209       9.6621      0.00000
    210       9.7441      0.00000
    211       9.8145      0.00000
    212       9.8994      0.00000
    213       9.9861      0.00000
    214      10.0332      0.00000
    215      10.1084      0.00000
    216      10.1508      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0175      2.00000
      2     -21.9947      2.00000
      3     -21.9665      2.00000
      4     -21.9533      2.00000
      5     -21.8780      2.00000
      6     -21.8762      2.00000
      7     -21.8426      2.00000
      8     -21.8355      2.00000
      9     -21.8121      2.00000
     10     -21.8013      2.00000
     11     -21.7851      2.00000
     12     -21.7758      2.00000
     13     -20.0348      2.00000
     14     -20.0331      2.00000
     15     -20.0319      2.00000
     16     -20.0254      2.00000
     17     -19.7786      2.00000
     18     -19.7502      2.00000
     19     -19.7002      2.00000
     20     -19.6836      2.00000
     21     -19.6026      2.00000
     22     -19.6016      2.00000
     23     -19.5473      2.00000
     24     -19.5451      2.00000
     25     -19.5061      2.00000
     26     -19.5007      2.00000
     27     -19.4686      2.00000
     28     -19.4639      2.00000
     29     -14.4660      2.00000
     30     -14.4646      2.00000
     31     -14.4639      2.00000
     32     -14.4511      2.00000
     33      -9.8353      2.00000
     34      -9.8052      2.00000
     35      -9.7556      2.00000
     36      -9.7154      2.00000
     37      -9.6377      2.00000
     38      -9.6263      2.00000
     39      -9.5848      2.00000
     40      -9.5590      2.00000
     41      -9.3847      2.00000
     42      -9.2989      2.00000
     43      -9.2655      2.00000
     44      -9.2203      2.00000
     45      -8.7179      2.00000
     46      -8.7032      2.00000
     47      -8.5844      2.00000
     48      -8.5723      2.00000
     49      -8.4113      2.00000
     50      -8.3599      2.00000
     51      -8.3022      2.00000
     52      -8.2770      2.00000
     53      -8.2104      2.00000
     54      -8.1345      2.00000
     55      -8.1132      2.00000
     56      -7.9869      2.00000
     57      -7.5385      2.00000
     58      -7.5195      2.00000
     59      -7.4927      2.00000
     60      -7.4698      2.00000
     61      -7.3987      2.00000
     62      -7.3757      2.00000
     63      -7.3632      2.00000
     64      -7.3445      2.00000
     65      -7.0973      2.00000
     66      -7.0902      2.00000
     67      -7.0757      2.00000
     68      -7.0464      2.00000
     69      -6.7520      2.00000
     70      -6.6886      2.00000
     71      -6.6777      2.00000
     72      -6.6447      2.00000
     73      -6.5741      2.00000
     74      -6.5549      2.00000
     75      -6.4765      2.00000
     76      -6.4294      2.00000
     77      -6.3223      2.00000
     78      -6.3082      2.00000
     79      -6.2450      2.00000
     80      -6.2018      2.00000
     81      -5.9886      2.00000
     82      -5.9262      2.00000
     83      -5.8106      2.00000
     84      -5.7770      2.00000
     85      -5.6405      2.00000
     86      -5.6082      2.00000
     87      -5.5736      2.00000
     88      -5.5396      2.00000
     89      -5.5035      2.00000
     90      -5.4849      2.00000
     91      -5.4168      2.00000
     92      -5.3652      2.00000
     93      -5.2197      2.00000
     94      -5.1615      2.00000
     95      -5.1180      2.00000
     96      -5.1014      2.00000
     97      -4.8882      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7386      2.00000
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    106      -4.5140      2.00000
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    157       3.5951      0.00000
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    179       6.4611      0.00000
    180       6.6041      0.00000
    181       7.0564      0.00000
    182       7.1058      0.00000
    183       7.2684      0.00000
    184       7.3401      0.00000
    185       7.6648      0.00000
    186       7.7637      0.00000
    187       7.8534      0.00000
    188       7.9514      0.00000
    189       8.0362      0.00000
    190       8.0695      0.00000
    191       8.1399      0.00000
    192       8.2195      0.00000
    193       8.3420      0.00000
    194       8.3689      0.00000
    195       8.4290      0.00000
    196       8.4782      0.00000
    197       8.6132      0.00000
    198       8.6650      0.00000
    199       8.8265      0.00000
    200       8.9428      0.00000
    201       9.0467      0.00000
    202       9.1126      0.00000
    203       9.1671      0.00000
    204       9.2745      0.00000
    205       9.3019      0.00000
    206       9.4100      0.00000
    207       9.5104      0.00000
    208       9.5701      0.00000
    209       9.6615      0.00000
    210       9.7456      0.00000
    211       9.8147      0.00000
    212       9.8993      0.00000
    213       9.9863      0.00000
    214      10.0334      0.00000
    215      10.1080      0.00000
    216      10.1504      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.703
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.612   0.081   0.000   0.693
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.645   0.000   3.876
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.938 131.259  39.663 249.860

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.77: real time    3.77
    STRESS:  cpu time    7.54: real time    7.55
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.80545 -2965.68341 -3818.96283    -0.09339     0.10737    -0.00231
  Hartree  3196.39509  3660.94397  3274.98652    -0.05564    -0.03101    -0.02274
  E(xc)   -1437.38477 -1434.98572 -1436.86063    -0.00037    -0.00090     0.00008
  Local   -3194.95510 -4499.53787 -3309.48068     0.14480     0.00975     0.03626
  n-local  -948.32204  -979.36343  -965.20706    -0.00956    -0.01694     0.00593
  augment   313.69061   319.29850   317.86062     0.00115    -0.00019    -0.00091
  Kinetic  5261.08504  5254.25209  5293.15063     0.01531     0.02840    -0.01074
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89713     0.11788     0.68031     0.00231     0.09646     0.00557
  in kB       1.88101     0.24715     1.42640     0.00484     0.20226     0.01168
  external pressure =        1.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.131E-03 0.277E-03 -.519E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.408E-03 -.962E-04 0.394E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.954E-04 -.230E-03 -.964E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.713E-04 -.240E-03 0.552E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.150E-03 -.558E-04 -.806E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.177E-03 -.659E-03 0.472E-03
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.198E-03 0.338E-03 -.746E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.118E-03 -.102E-03 0.447E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.137E-03 -.191E-03 -.502E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.199E-04 0.265E-03 0.745E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.323E-03 -.739E-04 -.685E-03
   0.757E+02 -.889E+02 0.126E+03   -.112E+03 0.768E+02 -.145E+03   0.363E+02 0.121E+02 0.195E+02   0.451E-03 0.825E-03 0.102E-02
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.148E-03 -.698E-04 -.560E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.269E-03 0.431E-04 0.109E-02
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.190E-04 -.276E-04 -.625E-03
   0.641E+02 -.753E+02 0.128E+03   -.471E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.169E-03 0.206E-03 0.844E-03
   -.820E+02 -.160E+03 -.483E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.323E-04 -.703E-04 -.464E-03
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.125E-03 0.120E-03 0.297E-03
   -.820E+02 0.160E+03 -.483E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.467E-04 -.150E-03 -.424E-03
   0.820E+02 -.160E+03 -.485E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.740E-04 0.202E-03 0.444E-03
   0.996E+01 -.161E+03 0.415E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.338E+02   -.203E-05 -.549E-04 0.423E-03
   -.996E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   -.229E-04 0.182E-03 -.312E-03
   0.995E+01 0.161E+03 0.415E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.338E+02   0.129E-03 -.731E-03 0.238E-03
   -.996E+01 -.161E+03 0.412E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   0.727E-04 -.415E-04 -.458E-03
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.337E-04 0.150E-03 -.375E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.140E-03 -.260E-03 0.277E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.763E-04 0.805E-04 -.552E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.127E-03 -.291E-03 0.280E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   0.529E-04 -.942E-04 -.447E-03
   -.425E+02 -.387E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.435E-04 0.370E-03 0.665E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.254E-03 -.334E-04 -.495E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.301E+01 0.343E+01 -.637E+01   0.273E-03 0.438E-03 0.667E-03
   -.271E+02 0.110E+03 -.467E+01   0.274E+02 -.118E+03 0.452E+01   -.290E+00 0.777E+01 0.151E+00   -.419E-04 0.118E-03 0.370E-04
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   -.104E-04 0.963E-04 -.185E-04
   -.271E+02 -.110E+03 -.467E+01   0.274E+02 0.118E+03 0.452E+01   -.289E+00 -.777E+01 0.151E+00   0.128E-03 -.366E-03 -.979E-04
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.454E+01   0.289E+00 0.777E+01 0.151E+00   0.209E-04 -.664E-04 -.367E-05
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.780E-05 0.346E-05 -.108E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.539E-05 -.855E-04 0.110E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.110E-04 0.629E-04 -.130E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.653E-04 -.938E-04 0.867E-04
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.708E-05 -.352E-04 -.996E-04
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.457E-04 0.100E-03 0.973E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.978E-05 -.485E-04 -.888E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.103E-04 0.626E-04 0.794E-04
   -.709E+01 0.548E+02 -.742E+00   0.741E+01 -.604E+02 0.644E+00   -.312E+00 0.569E+01 0.946E-01   -.451E-04 0.686E-04 -.294E-05
   0.709E+01 -.548E+02 -.745E+00   -.740E+01 0.604E+02 0.647E+00   0.312E+00 -.569E+01 0.946E-01   0.252E-05 0.671E-05 0.530E-05
   -.709E+01 -.548E+02 -.741E+00   0.740E+01 0.605E+02 0.643E+00   -.312E+00 -.569E+01 0.946E-01   0.963E-04 -.104E-03 -.366E-04
   0.709E+01 0.548E+02 -.746E+00   -.740E+01 -.604E+02 0.648E+00   0.312E+00 0.569E+01 0.946E-01   0.278E-05 -.326E-04 0.135E-04
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.337E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.432E-04 -.112E-03 0.254E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.575E-05 0.100E-03 -.124E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.901E-05 -.736E-04 -.467E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.156E-04 -.332E-05 0.364E-04
   0.361E+01 0.243E+02 0.305E+02   -.289E+01 -.290E+02 -.352E+02   -.727E+00 0.464E+01 0.479E+01   0.248E-04 0.170E-03 -.155E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.352E+02   0.728E+00 -.464E+01 0.479E+01   0.914E-05 -.592E-04 -.815E-06
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.450E-04 -.218E-04 -.833E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.325E-05 -.116E-04 0.594E-04
   -.389E+02 0.804E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.820E-04 0.851E-04 0.414E-04
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.400E-04 0.200E-04 -.759E-04
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.723E-04 -.871E-04 0.129E-04
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.321E-05 -.169E-04 -.231E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.427E+02 0.321E+02   0.833E+00 -.615E+01 -.347E+01   0.243E-04 -.183E-03 0.178E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.175E-04 0.256E-04 -.499E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.809E-05 -.771E-04 0.710E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.116E-04 -.917E-05 -.563E-04
   0.157E+02 0.316E+02 -.304E+02   -.153E+02 -.366E+02 0.349E+02   -.421E+00 0.517E+01 -.462E+01   -.268E-04 0.432E-03 0.226E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.377E-04 0.289E-04 -.279E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.345E-04 0.232E-04 0.801E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.126E-04 -.359E-04 -.463E-04
   -.510E+02 0.399E+00 0.463E+02   0.560E+02 0.541E-01 -.493E+02   -.494E+01 -.467E+00 0.294E+01   -.114E-03 0.399E-03 0.125E-03
   0.511E+02 -.349E+00 0.463E+02   -.561E+02 -.111E+00 -.493E+02   0.495E+01 0.465E+00 0.294E+01   -.136E-03 0.994E-04 -.219E-03
   -.511E+02 -.349E+00 0.464E+02   0.561E+02 -.112E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   -.130E-03 -.264E-03 -.130E-03
   0.511E+02 0.348E+00 0.463E+02   -.561E+02 0.113E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.676E-04 -.696E-04 0.651E-04
   0.140E+03 0.206E+02 0.395E+01   -.168E+03 -.258E+02 -.194E+02   0.276E+02 0.508E+01 0.156E+02   -.181E-03 0.106E-02 0.197E-02
   -.140E+03 -.201E+02 0.403E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.232E-03 0.949E-04 -.101E-03
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.851E-05 -.120E-03 0.171E-03
   -.140E+03 0.201E+02 0.403E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.376E-04 -.104E-03 -.757E-04
   -.310E+02 0.555E+01 -.112E+01   0.304E+02 -.570E+01 0.101E+01   0.642E+00 0.145E+00 0.114E+00   -.200E-03 0.553E-03 -.115E-02
   0.310E+02 -.555E+01 -.110E+01   -.304E+02 0.570E+01 0.981E+00   -.645E+00 -.146E+00 0.115E+00   -.149E-03 0.383E-03 0.107E-02
   -.310E+02 -.555E+01 -.112E+01   0.303E+02 0.570E+01 0.101E+01   0.642E+00 -.145E+00 0.113E+00   0.221E-03 -.590E-03 -.162E-02
   0.310E+02 0.557E+01 -.111E+01   -.303E+02 -.572E+01 0.983E+00   -.639E+00 0.151E+00 0.116E+00   0.194E-03 -.636E-03 0.185E-02
 -----------------------------------------------------------------------------------------------
   -.267E-01 -.294E-01 -.870E+02   -.139E-12 -.299E-12 0.309E-12   0.267E-01 0.288E-01 0.869E+02   0.547E-03 0.709E-03 0.202E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008254      0.000645      0.001819
      5.85174      4.41008      7.77832         0.008367     -0.000970      0.003013
      7.23227      0.58482      2.05292        -0.008515     -0.000417      0.002306
      1.49040      7.06570      7.77832         0.008258      0.001119      0.002238
      1.17849      1.78907      2.03720        -0.001754      0.006429      0.001661
      7.54419      5.86146      7.76259         0.001926     -0.006459      0.002864
      5.53982      2.03619      2.03720        -0.002064     -0.006528      0.002868
      3.18285      5.61433      7.76259         0.002008      0.006352      0.001802
      3.88750      5.58035      0.47905        -0.001688      0.001312     -0.001708
      4.83517      2.07017      6.20445         0.001122     -0.001279     -0.000684
      8.24884      5.89543      0.47905        -0.001212     -0.001355     -0.001033
      0.47384      1.75509      6.20445        -0.001771      0.001560     -0.000401
      2.19921      7.04183      0.44383         0.003056     -0.000367     -0.001222
      6.52346      0.60869      6.16923        -0.002843      0.000409     -0.000338
      6.56055      4.43396      0.44383         0.003049      0.000378     -0.000563
      2.16213      3.21657      6.16923        -0.005069     -0.001817     -0.000443
      4.95944      4.93485      3.06032         0.001894     -0.004373     -0.005584
      3.76324      2.71567      8.78572        -0.002193      0.004323     -0.006750
      0.59810      6.54093      3.06032         0.002144      0.004117     -0.006481
      8.12457      1.10959      8.78572        -0.001868     -0.004237     -0.006573
      4.40000      4.87738      5.22096        -0.000323     -0.006199      0.002456
      4.32268      2.77314     10.94636         0.000016      0.006301      0.002158
      0.03866      6.59841      5.22096         0.000707      0.007519      0.003559
      8.68401      1.05212     10.94636         0.000072     -0.006300      0.001279
      2.37244      2.12406      1.73943         0.014270     -0.016711     -0.014133
      6.35023      5.52646      7.46483        -0.014370      0.016385     -0.013829
      6.73378      1.70120      1.73943         0.014846      0.016379     -0.013536
      1.98889      5.94933      7.46483        -0.014342     -0.016352     -0.014060
      2.81168      6.04831      0.95156        -0.005600     -0.007262      0.013524
      5.91099      1.60222      6.67695         0.004942      0.007288      0.012312
      7.17302      5.42748      0.95156        -0.005546      0.007291      0.013317
      1.54966      2.22304      6.67695         0.010083     -0.004503      0.013476
      4.70718      4.30298      4.13649        -0.000609      0.014143      0.005005
      4.01549      3.34754      9.86189         0.000904     -0.014451      0.005649
      0.34584      7.17281      4.13649        -0.000989     -0.013975      0.005884
      8.37683      0.47772      9.86189         0.000915      0.014392      0.005689
      2.98832      1.39735      1.17067        -0.000923      0.002203      0.001041
      5.73435      6.25318      6.89606         0.000988     -0.002210      0.001061
      7.34966      2.42791      1.17067        -0.001016     -0.002245      0.001121
      1.37301      5.22261      6.89606         0.000883      0.002322      0.000966
      2.37727      5.57205      1.85315         0.000261      0.001154     -0.000555
      6.34540      2.07847      7.57855        -0.000300     -0.001015     -0.000371
      6.73861      5.90374      1.85315         0.000323     -0.001147     -0.000556
      1.98406      1.74679      7.57855        -0.000326      0.000679     -0.000992
      4.76269      3.19589      4.11436        -0.000092      0.001060     -0.001283
      3.95998      4.45464      9.83976         0.000190     -0.000960     -0.001268
      0.40136      0.62937      4.11436        -0.000488     -0.000820     -0.001472
      8.32132      7.02115      9.83976         0.000149      0.000958     -0.001293
      0.71609      4.85159      3.46300        -0.001509      0.003397      0.002056
      8.00658      2.79893      9.18840         0.000698     -0.002405      0.001532
      5.07743      6.62420      3.46300        -0.000742     -0.002447      0.001399
      3.64524      1.02633      9.18840         0.000777      0.002389      0.001417
      0.74117      3.15247      3.13074        -0.003511      0.007190      0.009213
      7.98150      4.49805      8.85614         0.002743     -0.007363      0.007801
      5.10251      0.67279      3.13074        -0.002783     -0.007517      0.007877
      3.62016      6.97773      8.85614         0.002809      0.007527      0.007780
      1.38574      3.72703      4.60455        -0.001921      0.002918     -0.008533
      7.33694      3.92350     10.32994         0.002634     -0.002670     -0.006872
      5.74708      0.09823      4.60455        -0.002690     -0.002663     -0.007172
      2.97560      7.55229     10.32994         0.002677      0.002668     -0.006887
      7.95018      4.68042      4.99747         0.004611      0.008032     -0.010983
      0.77249      2.97011     10.72287        -0.003624      0.003831     -0.001553
      3.58884      6.79537      4.99747         0.003625      0.003833     -0.001629
      5.13383      0.85515     10.72287        -0.003605     -0.003823     -0.001585
      8.13240      3.03149      5.18119         0.004333      0.124618     -0.142347
      0.59027      4.61903     10.89909         0.000652     -0.006718     -0.003848
      3.77106      0.79377      5.17369        -0.000570     -0.006863     -0.003948
      4.95161      6.85675     10.89909         0.000635      0.006740     -0.003870
      0.63090      3.88174      3.88237         0.009616     -0.013989      0.008951
      8.09177      3.76879      9.60776        -0.009076      0.005259     -0.001350
      4.99224      7.59405      3.88237         0.009320      0.005407     -0.001456
      3.73043      0.05648      9.60776        -0.009261     -0.005312     -0.001257
      8.04581      3.79255      4.47702        -0.015853     -0.127583      0.139094
      0.67686      3.85797     10.20242         0.010586      0.004106      0.003438
      3.68447      0.03271      4.47702        -0.010594      0.004186      0.003705
      5.03820      7.61781     10.20242         0.010656     -0.004120      0.003082
      4.72373      3.82033      1.26521         0.000663      0.000510     -0.001403
      3.99894      3.83020      6.99060         0.000216     -0.000294     -0.001675
      0.36239      0.00493      1.26521         0.000522     -0.000563     -0.000991
      8.36028      7.64559      6.99060        -0.001254     -0.001044     -0.001928
 -----------------------------------------------------------------------------------
    total drift:                                0.000563      0.000132     -0.155891


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62135623 eV

  energy  without entropy=     -482.63861168  energy(sigma->0) =     -482.62710804

 d Force = 0.1416368E-03[-0.133E-03, 0.416E-03]  d Energy = 0.1262118E-03 0.154E-04
 d Force =-0.1665634E-01[-0.131E-01,-0.203E-01]  d Ewald  =-0.1665824E-01 0.190E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  57/ 66
  Displacement:        1/  2
  Total:             113/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.03: real time    0.02
    ORTHCH:  cpu time    0.91: real time    0.91
     LOOP+:  cpu time   40.47: real time   40.61


----------------------------------------- Iteration  115(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.21: real time    5.21
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.30: real time    5.30

 eigenvalue-minimisations  :  4296
 total energy-change (2. order) :-0.1971025E-03  (-0.4973056E-02)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5882990 magnetization 

 Broyden mixing:
  rms(total) = 0.11903E-01    rms(broyden)= 0.11893E-01
  rms(prec ) = 0.13408E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.84081055
  -Hartree energ DENC   =    -10132.51738765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33765658
  PAW double counting   =     28140.02844160   -28901.16672557
  entropy T*S    EENTRO =         0.01715005
  eigenvalues    EBANDS =     -2544.86907616
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62155323 eV

  energy without entropy =     -482.63870328  energy(sigma->0) =     -482.62726991


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  115(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.43: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.51: real time    5.52

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.1036737E-03  (-0.6773259E-04)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5877362 magnetization 

 Broyden mixing:
  rms(total) = 0.62590E-02    rms(broyden)= 0.62574E-02
  rms(prec ) = 0.69041E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7524
  1.7524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.84081055
  -Hartree energ DENC   =    -10132.66419835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34649623
  PAW double counting   =     28141.71678845   -28902.85813329
  entropy T*S    EENTRO =         0.01723007
  eigenvalues    EBANDS =     -2544.72802059
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62144955 eV

  energy without entropy =     -482.63867963  energy(sigma->0) =     -482.62719291


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  115(   3)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.43: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.51: real time    5.52

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.1079598E-04  (-0.2004495E-04)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5874990 magnetization 

 Broyden mixing:
  rms(total) = 0.22652E-02    rms(broyden)= 0.22640E-02
  rms(prec ) = 0.25967E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4757
  1.0665  1.8850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.84081055
  -Hartree energ DENC   =    -10132.72998004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35028998
  PAW double counting   =     28143.09218359   -28904.23484088
  entropy T*S    EENTRO =         0.01726834
  eigenvalues    EBANDS =     -2544.66474766
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62143876 eV

  energy without entropy =     -482.63870710  energy(sigma->0) =     -482.62719487


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  115(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.85: real time    5.85
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.92: real time    5.94

 eigenvalue-minimisations  :  4968
 total energy-change (2. order) : 0.3559761E-05  (-0.2539177E-05)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5876338 magnetization 

 Broyden mixing:
  rms(total) = 0.11294E-02    rms(broyden)= 0.11292E-02
  rms(prec ) = 0.12207E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5427
  2.3979  1.1152  1.1152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.84081055
  -Hartree energ DENC   =    -10132.71166543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34910314
  PAW double counting   =     28143.38006404   -28904.52212147
  entropy T*S    EENTRO =         0.01723398
  eigenvalues    EBANDS =     -2544.68243739
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62143520 eV

  energy without entropy =     -482.63866918  energy(sigma->0) =     -482.62717986


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  115(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.50: real time    5.51
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.55: real time    5.56

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.8812808E-06  (-0.5339950E-06)
 number of electron     312.0020664 magnetization 
 augmentation part       51.5876338 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.84081055
  -Hartree energ DENC   =    -10132.72398715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34970363
  PAW double counting   =     28143.70696207   -28904.84993983
  entropy T*S    EENTRO =         0.01723026
  eigenvalues    EBANDS =     -2544.66979298
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62143608 eV

  energy without entropy =     -482.63866634  energy(sigma->0) =     -482.62717950


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8691
   2-  1s   -505.8694
   3-  1s   -505.8694
   4-  1s   -505.8691
   5-  1s   -506.0270
   6-  1s   -506.0272
   7-  1s   -506.0271
   8-  1s   -506.0269
   9-  1s   -506.0318
  10-  1s   -506.0321
  11-  1s   -506.0318
  12-  1s   -506.0288
  13-  1s   -506.1468
  14-  1s   -506.1469
  15-  1s   -506.1468
  16-  1s   -506.1450
  17-  1s   -505.9742
  18-  1s   -505.9738
  19-  1s   -505.9744
  20-  1s   -505.9737
  21-  1s   -505.9164
  22-  1s   -505.9163
  23-  1s   -505.9171
  24-  1s   -505.9162
  25-  1s   -267.2574
  26-  1s   -267.2574
  27-  1s   -267.2576
  28-  1s   -267.2571
  29-  1s   -267.3741
  30-  1s   -267.3740
  31-  1s   -267.3741
  32-  1s   -267.3716
  33-  1s   -267.2753
  34-  1s   -267.2751
  35-  1s   -267.2759
  36-  1s   -267.2750
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3147
  70-  1s   -378.3143
  71-  1s   -378.3146
  72-  1s   -378.3144
  73-  1s   -376.6060
  74-  1s   -376.6138
  75-  1s   -376.6141
  76-  1s   -376.6139
  77-  1s  -9518.5426  2s  -1151.9867  2p   -997.6369  3s   -123.5713  3p    -77.7687
     
  78-  1s  -9518.5436  2s  -1151.9876  2p   -997.6379  3s   -123.5719  3p    -77.7692
     
  79-  1s  -9518.5427  2s  -1151.9868  2p   -997.6370  3s   -123.5714  3p    -77.7687
     
  80-  1s  -9518.5435  2s  -1151.9876  2p   -997.6378  3s   -123.5717  3p    -77.7691
     

 E-fermi :  -0.6832     XC(G=0):  -8.6683     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0692      2.00000
      2     -22.0254      2.00000
      3     -21.9413      2.00000
      4     -21.9391      2.00000
      5     -21.8682      2.00000
      6     -21.8675      2.00000
      7     -21.8352      2.00000
      8     -21.8232      2.00000
      9     -21.8087      2.00000
     10     -21.7901      2.00000
     11     -21.7843      2.00000
     12     -21.7674      2.00000
     13     -20.0443      2.00000
     14     -20.0367      2.00000
     15     -20.0330      2.00000
     16     -20.0313      2.00000
     17     -19.8454      2.00000
     18     -19.7946      2.00000
     19     -19.6580      2.00000
     20     -19.6535      2.00000
     21     -19.5992      2.00000
     22     -19.5810      2.00000
     23     -19.5562      2.00000
     24     -19.5426      2.00000
     25     -19.5184      2.00000
     26     -19.4685      2.00000
     27     -19.4674      2.00000
     28     -19.4651      2.00000
     29     -14.4787      2.00000
     30     -14.4688      2.00000
     31     -14.4641      2.00000
     32     -14.4612      2.00000
     33      -9.9375      2.00000
     34      -9.8829      2.00000
     35      -9.8640      2.00000
     36      -9.8059      2.00000
     37      -9.7419      2.00000
     38      -9.6713      2.00000
     39      -9.5967      2.00000
     40      -9.5913      2.00000
     41      -9.2700      2.00000
     42      -9.1523      2.00000
     43      -9.1301      2.00000
     44      -9.0390      2.00000
     45      -8.6024      2.00000
     46      -8.5974      2.00000
     47      -8.5929      2.00000
     48      -8.5725      2.00000
     49      -8.5230      2.00000
     50      -8.5220      2.00000
     51      -8.2618      2.00000
     52      -8.2452      2.00000
     53      -8.2318      2.00000
     54      -8.2246      2.00000
     55      -7.8156      2.00000
     56      -7.6449      2.00000
     57      -7.6279      2.00000
     58      -7.6089      2.00000
     59      -7.5385      2.00000
     60      -7.4426      2.00000
     61      -7.4294      2.00000
     62      -7.4196      2.00000
     63      -7.3522      2.00000
     64      -7.3363      2.00000
     65      -7.1531      2.00000
     66      -7.1371      2.00000
     67      -7.1296      2.00000
     68      -7.0489      2.00000
     69      -6.8060      2.00000
     70      -6.7698      2.00000
     71      -6.7393      2.00000
     72      -6.7292      2.00000
     73      -6.6529      2.00000
     74      -6.5499      2.00000
     75      -6.4869      2.00000
     76      -6.3986      2.00000
     77      -6.2658      2.00000
     78      -6.2068      2.00000
     79      -6.1103      2.00000
     80      -6.0829      2.00000
     81      -6.0536      2.00000
     82      -5.9081      2.00000
     83      -5.7579      2.00000
     84      -5.7171      2.00000
     85      -5.6828      2.00000
     86      -5.5984      2.00000
     87      -5.5753      2.00000
     88      -5.5550      2.00000
     89      -5.4952      2.00000
     90      -5.4491      2.00000
     91      -5.4179      2.00000
     92      -5.4025      2.00000
     93      -5.3029      2.00000
     94      -5.2366      2.00000
     95      -5.1445      2.00000
     96      -5.0680      2.00000
     97      -4.9870      2.00000
     98      -4.9600      2.00000
     99      -4.8255      2.00000
    100      -4.7698      2.00000
    101      -4.7549      2.00000
    102      -4.6331      2.00000
    103      -4.5852      2.00000
    104      -4.5696      2.00000
    105      -4.5183      2.00000
    106      -4.4820      2.00000
    107      -4.4392      2.00000
    108      -4.4191      2.00000
    109      -4.2605      2.00000
    110      -4.2432      2.00000
    111      -4.2039      2.00000
    112      -4.1362      2.00000
    113      -4.0998      2.00000
    114      -3.8961      2.00000
    115      -3.7722      2.00000
    116      -3.7672      2.00000
    117      -3.7464      2.00000
    118      -3.3498      2.00000
    119      -2.9820      2.00000
    120      -2.8442      2.00000
    121      -2.8105      2.00000
    122      -2.7216      2.00000
    123      -2.6721      2.00000
    124      -2.6622      2.00000
    125      -2.5899      2.00000
    126      -2.5053      2.00000
    127      -2.4761      2.00000
    128      -2.4435      2.00000
    129      -2.3612      2.00000
    130      -2.3132      2.00000
    131      -2.2923      2.00000
    132      -2.2895      2.00000
    133      -2.2027      2.00000
    134      -2.1682      2.00000
    135      -2.1076      2.00000
    136      -2.0872      2.00000
    137      -2.0759      2.00000
    138      -2.0560      2.00000
    139      -1.8707      2.00000
    140      -1.8646      2.00000
    141      -1.8267      2.00000
    142      -1.6534      2.00000
    143      -1.6413      2.00000
    144      -1.6303      2.00000
    145      -1.3524      2.00000
    146      -1.3061      2.00000
    147      -1.3059      2.00000
    148      -1.2423      2.00000
    149      -1.2415      2.00000
    150      -1.2141      2.00000
    151      -1.1647      2.00000
    152      -1.0575      2.00000
    153      -1.0273      2.00001
    154      -0.8157      2.06820
    155      -0.7468      1.87085
    156      -0.6970      1.23196
    157       3.5934      0.00000
    158       3.6320      0.00000
    159       3.6914      0.00000
    160       3.7630      0.00000
    161       3.7824      0.00000
    162       3.8888      0.00000
    163       4.0249      0.00000
    164       4.0737      0.00000
    165       4.1127      0.00000
    166       4.1256      0.00000
    167       4.2116      0.00000
    168       4.3916      0.00000
    169       4.6195      0.00000
    170       5.1045      0.00000
    171       5.7022      0.00000
    172       5.8617      0.00000
    173       6.0741      0.00000
    174       6.1392      0.00000
    175       6.3198      0.00000
    176       6.3990      0.00000
    177       6.5794      0.00000
    178       6.5968      0.00000
    179       6.7148      0.00000
    180       6.7670      0.00000
    181       6.8681      0.00000
    182       7.1119      0.00000
    183       7.1322      0.00000
    184       7.4115      0.00000
    185       7.4695      0.00000
    186       7.6088      0.00000
    187       7.7289      0.00000
    188       7.7437      0.00000
    189       7.8673      0.00000
    190       7.9211      0.00000
    191       8.0114      0.00000
    192       8.2313      0.00000
    193       8.2325      0.00000
    194       8.2651      0.00000
    195       8.3192      0.00000
    196       8.4375      0.00000
    197       8.5584      0.00000
    198       8.7081      0.00000
    199       8.7357      0.00000
    200       8.7659      0.00000
    201       8.9247      0.00000
    202       9.0901      0.00000
    203       9.2613      0.00000
    204       9.2788      0.00000
    205       9.2827      0.00000
    206       9.3795      0.00000
    207       9.4431      0.00000
    208       9.5958      0.00000
    209       9.7446      0.00000
    210       9.7470      0.00000
    211       9.7611      0.00000
    212       9.9042      0.00000
    213       9.9973      0.00000
    214      10.1731      0.00000
    215      10.1803      0.00000
    216      10.1921      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0429      2.00000
      2     -22.0043      2.00000
      3     -21.9825      2.00000
      4     -21.9598      2.00000
      5     -21.8561      2.00000
      6     -21.8536      2.00000
      7     -21.8359      2.00000
      8     -21.8297      2.00000
      9     -21.8071      2.00000
     10     -21.7998      2.00000
     11     -21.7817      2.00000
     12     -21.7717      2.00000
     13     -20.0423      2.00000
     14     -20.0362      2.00000
     15     -20.0338      2.00000
     16     -20.0323      2.00000
     17     -19.8034      2.00000
     18     -19.7597      2.00000
     19     -19.7125      2.00000
     20     -19.6903      2.00000
     21     -19.5782      2.00000
     22     -19.5606      2.00000
     23     -19.5501      2.00000
     24     -19.5419      2.00000
     25     -19.5154      2.00000
     26     -19.4889      2.00000
     27     -19.4733      2.00000
     28     -19.4720      2.00000
     29     -14.4778      2.00000
     30     -14.4668      2.00000
     31     -14.4647      2.00000
     32     -14.4629      2.00000
     33      -9.9213      2.00000
     34      -9.8913      2.00000
     35      -9.8387      2.00000
     36      -9.8103      2.00000
     37      -9.7193      2.00000
     38      -9.6569      2.00000
     39      -9.6426      2.00000
     40      -9.6178      2.00000
     41      -9.2391      2.00000
     42      -9.1815      2.00000
     43      -9.0572      2.00000
     44      -9.0246      2.00000
     45      -8.6143      2.00000
     46      -8.6049      2.00000
     47      -8.5903      2.00000
     48      -8.5795      2.00000
     49      -8.4777      2.00000
     50      -8.4171      2.00000
     51      -8.3000      2.00000
     52      -8.2589      2.00000
     53      -8.2433      2.00000
     54      -8.1906      2.00000
     55      -8.1114      2.00000
     56      -7.9645      2.00000
     57      -7.5914      2.00000
     58      -7.5273      2.00000
     59      -7.4519      2.00000
     60      -7.4185      2.00000
     61      -7.4181      2.00000
     62      -7.3912      2.00000
     63      -7.3869      2.00000
     64      -7.3549      2.00000
     65      -7.1434      2.00000
     66      -7.1299      2.00000
     67      -7.0801      2.00000
     68      -7.0578      2.00000
     69      -6.7844      2.00000
     70      -6.7304      2.00000
     71      -6.6840      2.00000
     72      -6.6358      2.00000
     73      -6.5894      2.00000
     74      -6.5632      2.00000
     75      -6.4230      2.00000
     76      -6.3956      2.00000
     77      -6.3061      2.00000
     78      -6.2466      2.00000
     79      -6.2124      2.00000
     80      -6.1387      2.00000
     81      -5.9828      2.00000
     82      -5.8489      2.00000
     83      -5.8428      2.00000
     84      -5.7271      2.00000
     85      -5.6915      2.00000
     86      -5.6174      2.00000
     87      -5.5832      2.00000
     88      -5.5569      2.00000
     89      -5.5081      2.00000
     90      -5.4916      2.00000
     91      -5.4300      2.00000
     92      -5.4176      2.00000
     93      -5.1962      2.00000
     94      -5.1640      2.00000
     95      -5.1498      2.00000
     96      -5.0763      2.00000
     97      -4.8649      2.00000
     98      -4.8114      2.00000
     99      -4.7865      2.00000
    100      -4.6900      2.00000
    101      -4.6795      2.00000
    102      -4.6264      2.00000
    103      -4.6244      2.00000
    104      -4.5684      2.00000
    105      -4.5651      2.00000
    106      -4.5115      2.00000
    107      -4.4949      2.00000
    108      -4.4375      2.00000
    109      -4.2506      2.00000
    110      -4.2290      2.00000
    111      -4.1597      2.00000
    112      -4.1439      2.00000
    113      -4.1042      2.00000
    114      -4.0450      2.00000
    115      -4.0240      2.00000
    116      -3.9783      2.00000
    117      -3.6304      2.00000
    118      -3.2885      2.00000
    119      -3.2715      2.00000
    120      -3.1070      2.00000
    121      -2.6446      2.00000
    122      -2.6420      2.00000
    123      -2.5921      2.00000
    124      -2.5394      2.00000
    125      -2.4776      2.00000
    126      -2.4316      2.00000
    127      -2.3996      2.00000
    128      -2.3954      2.00000
    129      -2.3096      2.00000
    130      -2.2703      2.00000
    131      -2.2414      2.00000
    132      -2.2004      2.00000
    133      -2.1936      2.00000
    134      -2.1640      2.00000
    135      -2.1443      2.00000
    136      -2.1197      2.00000
    137      -2.0770      2.00000
    138      -2.0134      2.00000
    139      -1.9757      2.00000
    140      -1.8602      2.00000
    141      -1.8553      2.00000
    142      -1.7260      2.00000
    143      -1.6655      2.00000
    144      -1.6591      2.00000
    145      -1.3644      2.00000
    146      -1.2939      2.00000
    147      -1.2856      2.00000
    148      -1.2705      2.00000
    149      -1.1882      2.00000
    150      -1.1797      2.00000
    151      -1.0919      2.00000
    152      -1.0399      2.00001
    153      -0.9923      2.00011
    154      -0.9054      2.00731
    155      -0.8504      2.03953
    156      -0.8217      2.06459
    157       3.6029      0.00000
    158       3.6734      0.00000
    159       3.7492      0.00000
    160       3.8154      0.00000
    161       3.8480      0.00000
    162       3.8715      0.00000
    163       3.9513      0.00000
    164       3.9866      0.00000
    165       4.0916      0.00000
    166       4.1526      0.00000
    167       4.2194      0.00000
    168       4.3333      0.00000
    169       4.8235      0.00000
    170       5.2870      0.00000
    171       5.2951      0.00000
    172       5.6501      0.00000
    173       6.0300      0.00000
    174       6.0920      0.00000
    175       6.2627      0.00000
    176       6.3030      0.00000
    177       6.5863      0.00000
    178       6.6040      0.00000
    179       6.7458      0.00000
    180       6.8537      0.00000
    181       6.9323      0.00000
    182       7.0515      0.00000
    183       7.1395      0.00000
    184       7.2959      0.00000
    185       7.4426      0.00000
    186       7.5841      0.00000
    187       7.6264      0.00000
    188       7.8726      0.00000
    189       7.9648      0.00000
    190       7.9950      0.00000
    191       8.1635      0.00000
    192       8.1976      0.00000
    193       8.3441      0.00000
    194       8.4227      0.00000
    195       8.4648      0.00000
    196       8.5294      0.00000
    197       8.6281      0.00000
    198       8.7013      0.00000
    199       8.7929      0.00000
    200       8.9050      0.00000
    201       9.0016      0.00000
    202       9.1266      0.00000
    203       9.1652      0.00000
    204       9.2239      0.00000
    205       9.2470      0.00000
    206       9.3006      0.00000
    207       9.3236      0.00000
    208       9.5398      0.00000
    209       9.6534      0.00000
    210       9.7185      0.00000
    211       9.9638      0.00000
    212      10.0206      0.00000
    213      10.0674      0.00000
    214      10.0995      0.00000
    215      10.1426      0.00000
    216      10.1595      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0385      2.00000
      2     -22.0112      2.00000
      3     -21.9323      2.00000
      4     -21.9303      2.00000
      5     -21.9005      2.00000
      6     -21.8936      2.00000
      7     -21.8298      2.00000
      8     -21.8239      2.00000
      9     -21.8069      2.00000
     10     -21.7993      2.00000
     11     -21.7889      2.00000
     12     -21.7741      2.00000
     13     -20.0404      2.00000
     14     -20.0350      2.00000
     15     -20.0323      2.00000
     16     -20.0318      2.00000
     17     -19.8127      2.00000
     18     -19.7776      2.00000
     19     -19.6552      2.00000
     20     -19.6457      2.00000
     21     -19.6372      2.00000
     22     -19.6327      2.00000
     23     -19.5344      2.00000
     24     -19.5312      2.00000
     25     -19.4988      2.00000
     26     -19.4782      2.00000
     27     -19.4732      2.00000
     28     -19.4712      2.00000
     29     -14.4777      2.00000
     30     -14.4667      2.00000
     31     -14.4646      2.00000
     32     -14.4628      2.00000
     33      -9.8454      2.00000
     34      -9.7945      2.00000
     35      -9.7737      2.00000
     36      -9.7054      2.00000
     37      -9.6744      2.00000
     38      -9.6390      2.00000
     39      -9.5740      2.00000
     40      -9.5263      2.00000
     41      -9.4222      2.00000
     42      -9.2923      2.00000
     43      -9.2450      2.00000
     44      -9.2045      2.00000
     45      -8.7089      2.00000
     46      -8.6983      2.00000
     47      -8.5806      2.00000
     48      -8.5758      2.00000
     49      -8.4453      2.00000
     50      -8.4290      2.00000
     51      -8.2642      2.00000
     52      -8.2583      2.00000
     53      -8.2119      2.00000
     54      -8.1837      2.00000
     55      -8.0541      2.00000
     56      -7.9381      2.00000
     57      -7.5537      2.00000
     58      -7.5179      2.00000
     59      -7.4887      2.00000
     60      -7.4619      2.00000
     61      -7.4228      2.00000
     62      -7.3793      2.00000
     63      -7.3589      2.00000
     64      -7.3426      2.00000
     65      -7.1018      2.00000
     66      -7.1000      2.00000
     67      -7.0734      2.00000
     68      -7.0378      2.00000
     69      -6.7317      2.00000
     70      -6.6749      2.00000
     71      -6.6705      2.00000
     72      -6.6227      2.00000
     73      -6.5949      2.00000
     74      -6.5838      2.00000
     75      -6.4900      2.00000
     76      -6.4872      2.00000
     77      -6.3053      2.00000
     78      -6.3010      2.00000
     79      -6.2249      2.00000
     80      -6.2185      2.00000
     81      -6.0021      2.00000
     82      -5.9205      2.00000
     83      -5.7785      2.00000
     84      -5.7524      2.00000
     85      -5.6549      2.00000
     86      -5.5919      2.00000
     87      -5.5795      2.00000
     88      -5.5468      2.00000
     89      -5.5110      2.00000
     90      -5.4622      2.00000
     91      -5.4121      2.00000
     92      -5.3731      2.00000
     93      -5.2153      2.00000
     94      -5.1994      2.00000
     95      -5.1022      2.00000
     96      -5.0983      2.00000
     97      -4.8521      2.00000
     98      -4.8312      2.00000
     99      -4.7712      2.00000
    100      -4.7234      2.00000
    101      -4.6761      2.00000
    102      -4.6627      2.00000
    103      -4.6124      2.00000
    104      -4.5614      2.00000
    105      -4.5479      2.00000
    106      -4.5123      2.00000
    107      -4.4852      2.00000
    108      -4.4491      2.00000
    109      -4.2617      2.00000
    110      -4.2407      2.00000
    111      -4.2065      2.00000
    112      -4.2028      2.00000
    113      -4.1597      2.00000
    114      -4.0606      2.00000
    115      -4.0584      2.00000
    116      -4.0021      2.00000
    117      -3.4909      2.00000
    118      -3.2129      2.00000
    119      -3.0641      2.00000
    120      -2.9920      2.00000
    121      -2.6184      2.00000
    122      -2.6125      2.00000
    123      -2.5431      2.00000
    124      -2.5336      2.00000
    125      -2.4466      2.00000
    126      -2.4228      2.00000
    127      -2.4092      2.00000
    128      -2.3023      2.00000
    129      -2.3019      2.00000
    130      -2.2636      2.00000
    131      -2.2497      2.00000
    132      -2.1937      2.00000
    133      -2.1835      2.00000
    134      -2.1644      2.00000
    135      -2.1169      2.00000
    136      -2.1049      2.00000
    137      -2.0173      2.00000
    138      -2.0169      2.00000
    139      -1.9466      2.00000
    140      -1.9213      2.00000
    141      -1.8352      2.00000
    142      -1.8177      2.00000
    143      -1.7746      2.00000
    144      -1.7218      2.00000
    145      -1.4764      2.00000
    146      -1.4474      2.00000
    147      -1.2747      2.00000
    148      -1.2672      2.00000
    149      -1.1786      2.00000
    150      -1.1452      2.00000
    151      -1.0647      2.00000
    152      -1.0282      2.00001
    153      -1.0068      2.00005
    154      -0.8852      2.01500
    155      -0.8638      2.02843
    156      -0.8228      2.06383
    157       3.5492      0.00000
    158       3.5735      0.00000
    159       3.7214      0.00000
    160       3.7604      0.00000
    161       3.8020      0.00000
    162       3.8603      0.00000
    163       3.9233      0.00000
    164       3.9592      0.00000
    165       4.1969      0.00000
    166       4.2071      0.00000
    167       4.2896      0.00000
    168       4.3672      0.00000
    169       4.9108      0.00000
    170       5.3497      0.00000
    171       5.5836      0.00000
    172       5.7690      0.00000
    173       6.0288      0.00000
    174       6.1443      0.00000
    175       6.1573      0.00000
    176       6.3173      0.00000
    177       6.3364      0.00000
    178       6.4100      0.00000
    179       6.5731      0.00000
    180       6.7105      0.00000
    181       6.9486      0.00000
    182       6.9758      0.00000
    183       7.1231      0.00000
    184       7.1969      0.00000
    185       7.6620      0.00000
    186       7.6807      0.00000
    187       7.8115      0.00000
    188       7.9210      0.00000
    189       7.9336      0.00000
    190       8.0566      0.00000
    191       8.0914      0.00000
    192       8.1281      0.00000
    193       8.2222      0.00000
    194       8.2393      0.00000
    195       8.3936      0.00000
    196       8.5061      0.00000
    197       8.5433      0.00000
    198       8.6675      0.00000
    199       8.8131      0.00000
    200       8.8991      0.00000
    201       8.9036      0.00000
    202       9.0877      0.00000
    203       9.1818      0.00000
    204       9.2046      0.00000
    205       9.2557      0.00000
    206       9.4728      0.00000
    207       9.5544      0.00000
    208       9.6856      0.00000
    209       9.7508      0.00000
    210       9.8041      0.00000
    211       9.8842      0.00000
    212       9.9219      0.00000
    213       9.9906      0.00000
    214      10.0898      0.00000
    215      10.1245      0.00000
    216      10.2179      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0167      2.00000
      2     -21.9931      2.00000
      3     -21.9656      2.00000
      4     -21.9517      2.00000
      5     -21.8782      2.00000
      6     -21.8761      2.00000
      7     -21.8426      2.00000
      8     -21.8355      2.00000
      9     -21.8123      2.00000
     10     -21.8014      2.00000
     11     -21.7854      2.00000
     12     -21.7759      2.00000
     13     -20.0399      2.00000
     14     -20.0344      2.00000
     15     -20.0328      2.00000
     16     -20.0317      2.00000
     17     -19.7779      2.00000
     18     -19.7487      2.00000
     19     -19.6996      2.00000
     20     -19.6819      2.00000
     21     -19.6026      2.00000
     22     -19.6014      2.00000
     23     -19.5472      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5010      2.00000
     27     -19.4688      2.00000
     28     -19.4641      2.00000
     29     -14.4774      2.00000
     30     -14.4657      2.00000
     31     -14.4647      2.00000
     32     -14.4636      2.00000
     33      -9.8357      2.00000
     34      -9.8054      2.00000
     35      -9.7554      2.00000
     36      -9.7147      2.00000
     37      -9.6378      2.00000
     38      -9.6278      2.00000
     39      -9.5857      2.00000
     40      -9.5590      2.00000
     41      -9.3848      2.00000
     42      -9.2987      2.00000
     43      -9.2662      2.00000
     44      -9.2209      2.00000
     45      -8.7179      2.00000
     46      -8.7094      2.00000
     47      -8.5853      2.00000
     48      -8.5790      2.00000
     49      -8.4113      2.00000
     50      -8.3596      2.00000
     51      -8.3025      2.00000
     52      -8.2771      2.00000
     53      -8.2109      2.00000
     54      -8.1348      2.00000
     55      -8.1137      2.00000
     56      -7.9866      2.00000
     57      -7.5386      2.00000
     58      -7.5192      2.00000
     59      -7.4926      2.00000
     60      -7.4696      2.00000
     61      -7.3989      2.00000
     62      -7.3757      2.00000
     63      -7.3633      2.00000
     64      -7.3448      2.00000
     65      -7.0977      2.00000
     66      -7.0916      2.00000
     67      -7.0760      2.00000
     68      -7.0478      2.00000
     69      -6.7526      2.00000
     70      -6.6885      2.00000
     71      -6.6776      2.00000
     72      -6.6448      2.00000
     73      -6.5739      2.00000
     74      -6.5552      2.00000
     75      -6.4765      2.00000
     76      -6.4304      2.00000
     77      -6.3227      2.00000
     78      -6.3098      2.00000
     79      -6.2450      2.00000
     80      -6.2018      2.00000
     81      -5.9886      2.00000
     82      -5.9264      2.00000
     83      -5.8112      2.00000
     84      -5.7800      2.00000
     85      -5.6418      2.00000
     86      -5.6087      2.00000
     87      -5.5734      2.00000
     88      -5.5393      2.00000
     89      -5.5033      2.00000
     90      -5.4859      2.00000
     91      -5.4180      2.00000
     92      -5.3656      2.00000
     93      -5.2257      2.00000
     94      -5.1688      2.00000
     95      -5.1208      2.00000
     96      -5.1055      2.00000
     97      -4.8881      2.00000
     98      -4.8300      2.00000
     99      -4.7762      2.00000
    100      -4.7383      2.00000
    101      -4.6967      2.00000
    102      -4.6693      2.00000
    103      -4.6254      2.00000
    104      -4.6128      2.00000
    105      -4.5834      2.00000
    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4261      2.00000
    109      -4.2659      2.00000
    110      -4.2482      2.00000
    111      -4.2407      2.00000
    112      -4.2166      2.00000
    113      -4.1153      2.00000
    114      -4.0415      2.00000
    115      -4.0115      2.00000
    116      -3.8818      2.00000
    117      -3.3343      2.00000
    118      -3.1311      2.00000
    119      -2.9353      2.00000
    120      -2.8811      2.00000
    121      -2.8041      2.00000
    122      -2.7637      2.00000
    123      -2.6223      2.00000
    124      -2.5356      2.00000
    125      -2.4783      2.00000
    126      -2.4229      2.00000
    127      -2.3658      2.00000
    128      -2.3336      2.00000
    129      -2.2974      2.00000
    130      -2.2731      2.00000
    131      -2.2432      2.00000
    132      -2.2123      2.00000
    133      -2.1743      2.00000
    134      -2.1129      2.00000
    135      -2.0784      2.00000
    136      -2.0486      2.00000
    137      -2.0132      2.00000
    138      -1.9908      2.00000
    139      -1.9610      2.00000
    140      -1.9286      2.00000
    141      -1.8613      2.00000
    142      -1.8003      2.00000
    143      -1.7548      2.00000
    144      -1.7387      2.00000
    145      -1.4824      2.00000
    146      -1.4480      2.00000
    147      -1.3476      2.00000
    148      -1.2881      2.00000
    149      -1.2335      2.00000
    150      -1.1691      2.00000
    151      -1.1340      2.00000
    152      -1.1052      2.00000
    153      -0.9555      2.00081
    154      -0.8919      2.01195
    155      -0.8302      2.05791
    156      -0.7746      2.02756
    157       3.5961      0.00000
    158       3.6410      0.00000
    159       3.7022      0.00000
    160       3.7620      0.00000
    161       3.8259      0.00000
    162       3.8756      0.00000
    163       3.9054      0.00000
    164       3.9477      0.00000
    165       4.1306      0.00000
    166       4.2147      0.00000
    167       4.2624      0.00000
    168       4.3307      0.00000
    169       5.0682      0.00000
    170       5.4356      0.00000
    171       5.5036      0.00000
    172       5.7123      0.00000
    173       5.8472      0.00000
    174       5.9911      0.00000
    175       6.0475      0.00000
    176       6.1661      0.00000
    177       6.3460      0.00000
    178       6.3968      0.00000
    179       6.4605      0.00000
    180       6.6038      0.00000
    181       7.0560      0.00000
    182       7.1056      0.00000
    183       7.2683      0.00000
    184       7.3399      0.00000
    185       7.6646      0.00000
    186       7.7632      0.00000
    187       7.8532      0.00000
    188       7.9513      0.00000
    189       8.0365      0.00000
    190       8.0691      0.00000
    191       8.1408      0.00000
    192       8.2211      0.00000
    193       8.3417      0.00000
    194       8.3696      0.00000
    195       8.4284      0.00000
    196       8.4796      0.00000
    197       8.6131      0.00000
    198       8.6647      0.00000
    199       8.8271      0.00000
    200       8.9434      0.00000
    201       9.0563      0.00000
    202       9.1179      0.00000
    203       9.1684      0.00000
    204       9.2775      0.00000
    205       9.3058      0.00000
    206       9.4124      0.00000
    207       9.5110      0.00000
    208       9.5721      0.00000
    209       9.6625      0.00000
    210       9.7464      0.00000
    211       9.8156      0.00000
    212       9.8995      0.00000
    213       9.9867      0.00000
    214      10.0332      0.00000
    215      10.1087      0.00000
    216      10.1512      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0429      2.00000
      2     -22.0043      2.00000
      3     -21.9825      2.00000
      4     -21.9598      2.00000
      5     -21.8559      2.00000
      6     -21.8538      2.00000
      7     -21.8360      2.00000
      8     -21.8295      2.00000
      9     -21.8071      2.00000
     10     -21.7998      2.00000
     11     -21.7817      2.00000
     12     -21.7717      2.00000
     13     -20.0421      2.00000
     14     -20.0365      2.00000
     15     -20.0338      2.00000
     16     -20.0321      2.00000
     17     -19.8034      2.00000
     18     -19.7597      2.00000
     19     -19.7125      2.00000
     20     -19.6903      2.00000
     21     -19.5782      2.00000
     22     -19.5606      2.00000
     23     -19.5500      2.00000
     24     -19.5420      2.00000
     25     -19.5154      2.00000
     26     -19.4889      2.00000
     27     -19.4733      2.00000
     28     -19.4720      2.00000
     29     -14.4778      2.00000
     30     -14.4668      2.00000
     31     -14.4647      2.00000
     32     -14.4629      2.00000
     33      -9.9213      2.00000
     34      -9.8912      2.00000
     35      -9.8388      2.00000
     36      -9.8102      2.00000
     37      -9.7194      2.00000
     38      -9.6567      2.00000
     39      -9.6426      2.00000
     40      -9.6178      2.00000
     41      -9.2392      2.00000
     42      -9.1814      2.00000
     43      -9.0573      2.00000
     44      -9.0245      2.00000
     45      -8.6146      2.00000
     46      -8.6044      2.00000
     47      -8.5899      2.00000
     48      -8.5798      2.00000
     49      -8.4778      2.00000
     50      -8.4171      2.00000
     51      -8.3000      2.00000
     52      -8.2589      2.00000
     53      -8.2433      2.00000
     54      -8.1906      2.00000
     55      -8.1111      2.00000
     56      -7.9646      2.00000
     57      -7.5914      2.00000
     58      -7.5273      2.00000
     59      -7.4519      2.00000
     60      -7.4184      2.00000
     61      -7.4183      2.00000
     62      -7.3913      2.00000
     63      -7.3869      2.00000
     64      -7.3549      2.00000
     65      -7.1431      2.00000
     66      -7.1302      2.00000
     67      -7.0804      2.00000
     68      -7.0575      2.00000
     69      -6.7844      2.00000
     70      -6.7306      2.00000
     71      -6.6841      2.00000
     72      -6.6361      2.00000
     73      -6.5887      2.00000
     74      -6.5633      2.00000
     75      -6.4226      2.00000
     76      -6.3960      2.00000
     77      -6.3058      2.00000
     78      -6.2468      2.00000
     79      -6.2126      2.00000
     80      -6.1387      2.00000
     81      -5.9828      2.00000
     82      -5.8486      2.00000
     83      -5.8425      2.00000
     84      -5.7280      2.00000
     85      -5.6922      2.00000
     86      -5.6166      2.00000
     87      -5.5828      2.00000
     88      -5.5567      2.00000
     89      -5.5083      2.00000
     90      -5.4916      2.00000
     91      -5.4297      2.00000
     92      -5.4181      2.00000
     93      -5.1968      2.00000
     94      -5.1633      2.00000
     95      -5.1496      2.00000
     96      -5.0769      2.00000
     97      -4.8650      2.00000
     98      -4.8111      2.00000
     99      -4.7860      2.00000
    100      -4.6901      2.00000
    101      -4.6793      2.00000
    102      -4.6264      2.00000
    103      -4.6246      2.00000
    104      -4.5686      2.00000
    105      -4.5651      2.00000
    106      -4.5115      2.00000
    107      -4.4949      2.00000
    108      -4.4375      2.00000
    109      -4.2506      2.00000
    110      -4.2289      2.00000
    111      -4.1596      2.00000
    112      -4.1440      2.00000
    113      -4.1041      2.00000
    114      -4.0450      2.00000
    115      -4.0239      2.00000
    116      -3.9785      2.00000
    117      -3.6304      2.00000
    118      -3.2886      2.00000
    119      -3.2716      2.00000
    120      -3.1068      2.00000
    121      -2.6444      2.00000
    122      -2.6421      2.00000
    123      -2.5921      2.00000
    124      -2.5394      2.00000
    125      -2.4780      2.00000
    126      -2.4317      2.00000
    127      -2.3990      2.00000
    128      -2.3956      2.00000
    129      -2.3096      2.00000
    130      -2.2702      2.00000
    131      -2.2413      2.00000
    132      -2.2005      2.00000
    133      -2.1933      2.00000
    134      -2.1641      2.00000
    135      -2.1445      2.00000
    136      -2.1197      2.00000
    137      -2.0770      2.00000
    138      -2.0133      2.00000
    139      -1.9756      2.00000
    140      -1.8602      2.00000
    141      -1.8553      2.00000
    142      -1.7262      2.00000
    143      -1.6654      2.00000
    144      -1.6592      2.00000
    145      -1.3641      2.00000
    146      -1.2938      2.00000
    147      -1.2856      2.00000
    148      -1.2708      2.00000
    149      -1.1883      2.00000
    150      -1.1797      2.00000
    151      -1.0917      2.00000
    152      -1.0399      2.00001
    153      -0.9924      2.00011
    154      -0.9055      2.00728
    155      -0.8504      2.03953
    156      -0.8217      2.06463
    157       3.6029      0.00000
    158       3.6734      0.00000
    159       3.7490      0.00000
    160       3.8157      0.00000
    161       3.8479      0.00000
    162       3.8716      0.00000
    163       3.9513      0.00000
    164       3.9866      0.00000
    165       4.0916      0.00000
    166       4.1526      0.00000
    167       4.2194      0.00000
    168       4.3333      0.00000
    169       4.8235      0.00000
    170       5.2871      0.00000
    171       5.2951      0.00000
    172       5.6498      0.00000
    173       6.0301      0.00000
    174       6.0928      0.00000
    175       6.2626      0.00000
    176       6.3021      0.00000
    177       6.5863      0.00000
    178       6.6041      0.00000
    179       6.7458      0.00000
    180       6.8538      0.00000
    181       6.9322      0.00000
    182       7.0518      0.00000
    183       7.1395      0.00000
    184       7.2957      0.00000
    185       7.4432      0.00000
    186       7.5839      0.00000
    187       7.6257      0.00000
    188       7.8727      0.00000
    189       7.9650      0.00000
    190       7.9952      0.00000
    191       8.1636      0.00000
    192       8.1976      0.00000
    193       8.3444      0.00000
    194       8.4220      0.00000
    195       8.4652      0.00000
    196       8.5283      0.00000
    197       8.6289      0.00000
    198       8.7013      0.00000
    199       8.7918      0.00000
    200       8.9048      0.00000
    201       9.0032      0.00000
    202       9.1247      0.00000
    203       9.1637      0.00000
    204       9.2294      0.00000
    205       9.2472      0.00000
    206       9.2977      0.00000
    207       9.3234      0.00000
    208       9.5402      0.00000
    209       9.6532      0.00000
    210       9.7187      0.00000
    211       9.9643      0.00000
    212      10.0207      0.00000
    213      10.0677      0.00000
    214      10.0992      0.00000
    215      10.1430      0.00000
    216      10.1592      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0165      2.00000
      2     -21.9934      2.00000
      3     -21.9654      2.00000
      4     -21.9520      2.00000
      5     -21.8782      2.00000
      6     -21.8758      2.00000
      7     -21.8428      2.00000
      8     -21.8355      2.00000
      9     -21.8123      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7759      2.00000
     13     -20.0399      2.00000
     14     -20.0346      2.00000
     15     -20.0325      2.00000
     16     -20.0318      2.00000
     17     -19.7777      2.00000
     18     -19.7490      2.00000
     19     -19.6993      2.00000
     20     -19.6823      2.00000
     21     -19.6024      2.00000
     22     -19.6012      2.00000
     23     -19.5474      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5009      2.00000
     27     -19.4688      2.00000
     28     -19.4641      2.00000
     29     -14.4774      2.00000
     30     -14.4657      2.00000
     31     -14.4647      2.00000
     32     -14.4636      2.00000
     33      -9.8357      2.00000
     34      -9.8054      2.00000
     35      -9.7554      2.00000
     36      -9.7147      2.00000
     37      -9.6384      2.00000
     38      -9.6273      2.00000
     39      -9.5857      2.00000
     40      -9.5590      2.00000
     41      -9.3849      2.00000
     42      -9.2989      2.00000
     43      -9.2661      2.00000
     44      -9.2208      2.00000
     45      -8.7208      2.00000
     46      -8.7064      2.00000
     47      -8.5876      2.00000
     48      -8.5764      2.00000
     49      -8.4115      2.00000
     50      -8.3603      2.00000
     51      -8.3025      2.00000
     52      -8.2770      2.00000
     53      -8.2109      2.00000
     54      -8.1347      2.00000
     55      -8.1133      2.00000
     56      -7.9869      2.00000
     57      -7.5383      2.00000
     58      -7.5190      2.00000
     59      -7.4927      2.00000
     60      -7.4697      2.00000
     61      -7.3986      2.00000
     62      -7.3759      2.00000
     63      -7.3631      2.00000
     64      -7.3449      2.00000
     65      -7.0976      2.00000
     66      -7.0907      2.00000
     67      -7.0772      2.00000
     68      -7.0475      2.00000
     69      -6.7522      2.00000
     70      -6.6893      2.00000
     71      -6.6768      2.00000
     72      -6.6447      2.00000
     73      -6.5743      2.00000
     74      -6.5550      2.00000
     75      -6.4774      2.00000
     76      -6.4305      2.00000
     77      -6.3226      2.00000
     78      -6.3090      2.00000
     79      -6.2454      2.00000
     80      -6.2015      2.00000
     81      -5.9883      2.00000
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     84      -5.7790      2.00000
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     91      -5.4177      2.00000
     92      -5.3659      2.00000
     93      -5.2264      2.00000
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     95      -5.1209      2.00000
     96      -5.1078      2.00000
     97      -4.8894      2.00000
     98      -4.8298      2.00000
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    114      -4.0410      2.00000
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    116      -3.8817      2.00000
    117      -3.3346      2.00000
    118      -3.1311      2.00000
    119      -2.9353      2.00000
    120      -2.8808      2.00000
    121      -2.8042      2.00000
    122      -2.7638      2.00000
    123      -2.6219      2.00000
    124      -2.5354      2.00000
    125      -2.4782      2.00000
    126      -2.4230      2.00000
    127      -2.3659      2.00000
    128      -2.3337      2.00000
    129      -2.2975      2.00000
    130      -2.2732      2.00000
    131      -2.2433      2.00000
    132      -2.2122      2.00000
    133      -2.1745      2.00000
    134      -2.1129      2.00000
    135      -2.0782      2.00000
    136      -2.0487      2.00000
    137      -2.0133      2.00000
    138      -1.9910      2.00000
    139      -1.9609      2.00000
    140      -1.9285      2.00000
    141      -1.8612      2.00000
    142      -1.8004      2.00000
    143      -1.7549      2.00000
    144      -1.7385      2.00000
    145      -1.4824      2.00000
    146      -1.4480      2.00000
    147      -1.3474      2.00000
    148      -1.2882      2.00000
    149      -1.2336      2.00000
    150      -1.1690      2.00000
    151      -1.1341      2.00000
    152      -1.1050      2.00000
    153      -0.9557      2.00080
    154      -0.8919      2.01195
    155      -0.8303      2.05780
    156      -0.7744      2.02678
    157       3.5960      0.00000
    158       3.6411      0.00000
    159       3.7018      0.00000
    160       3.7620      0.00000
    161       3.8262      0.00000
    162       3.8759      0.00000
    163       3.9050      0.00000
    164       3.9477      0.00000
    165       4.1307      0.00000
    166       4.2149      0.00000
    167       4.2621      0.00000
    168       4.3308      0.00000
    169       5.0681      0.00000
    170       5.4358      0.00000
    171       5.5035      0.00000
    172       5.7121      0.00000
    173       5.8476      0.00000
    174       5.9911      0.00000
    175       6.0470      0.00000
    176       6.1665      0.00000
    177       6.3457      0.00000
    178       6.3967      0.00000
    179       6.4612      0.00000
    180       6.6031      0.00000
    181       7.0563      0.00000
    182       7.1059      0.00000
    183       7.2682      0.00000
    184       7.3398      0.00000
    185       7.6648      0.00000
    186       7.7630      0.00000
    187       7.8530      0.00000
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    189       8.0365      0.00000
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    200       8.9436      0.00000
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    203       9.1730      0.00000
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    206       9.4141      0.00000
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    211       9.8156      0.00000
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    213       9.9868      0.00000
    214      10.0331      0.00000
    215      10.1086      0.00000
    216      10.1517      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0385      2.00000
      2     -22.0112      2.00000
      3     -21.9322      2.00000
      4     -21.9304      2.00000
      5     -21.9006      2.00000
      6     -21.8936      2.00000
      7     -21.8296      2.00000
      8     -21.8240      2.00000
      9     -21.8070      2.00000
     10     -21.7993      2.00000
     11     -21.7890      2.00000
     12     -21.7741      2.00000
     13     -20.0406      2.00000
     14     -20.0345      2.00000
     15     -20.0326      2.00000
     16     -20.0318      2.00000
     17     -19.8127      2.00000
     18     -19.7776      2.00000
     19     -19.6552      2.00000
     20     -19.6458      2.00000
     21     -19.6372      2.00000
     22     -19.6325      2.00000
     23     -19.5346      2.00000
     24     -19.5310      2.00000
     25     -19.4989      2.00000
     26     -19.4781      2.00000
     27     -19.4732      2.00000
     28     -19.4712      2.00000
     29     -14.4777      2.00000
     30     -14.4667      2.00000
     31     -14.4646      2.00000
     32     -14.4628      2.00000
     33      -9.8453      2.00000
     34      -9.7944      2.00000
     35      -9.7739      2.00000
     36      -9.7060      2.00000
     37      -9.6745      2.00000
     38      -9.6382      2.00000
     39      -9.5737      2.00000
     40      -9.5266      2.00000
     41      -9.4223      2.00000
     42      -9.2925      2.00000
     43      -9.2451      2.00000
     44      -9.2044      2.00000
     45      -8.7089      2.00000
     46      -8.6982      2.00000
     47      -8.5810      2.00000
     48      -8.5759      2.00000
     49      -8.4450      2.00000
     50      -8.4290      2.00000
     51      -8.2641      2.00000
     52      -8.2583      2.00000
     53      -8.2118      2.00000
     54      -8.1840      2.00000
     55      -8.0542      2.00000
     56      -7.9378      2.00000
     57      -7.5538      2.00000
     58      -7.5179      2.00000
     59      -7.4886      2.00000
     60      -7.4620      2.00000
     61      -7.4229      2.00000
     62      -7.3792      2.00000
     63      -7.3591      2.00000
     64      -7.3424      2.00000
     65      -7.1023      2.00000
     66      -7.0998      2.00000
     67      -7.0730      2.00000
     68      -7.0380      2.00000
     69      -6.7321      2.00000
     70      -6.6751      2.00000
     71      -6.6705      2.00000
     72      -6.6219      2.00000
     73      -6.5950      2.00000
     74      -6.5833      2.00000
     75      -6.4902      2.00000
     76      -6.4875      2.00000
     77      -6.3051      2.00000
     78      -6.3008      2.00000
     79      -6.2250      2.00000
     80      -6.2185      2.00000
     81      -6.0021      2.00000
     82      -5.9207      2.00000
     83      -5.7785      2.00000
     84      -5.7524      2.00000
     85      -5.6544      2.00000
     86      -5.5931      2.00000
     87      -5.5795      2.00000
     88      -5.5467      2.00000
     89      -5.5112      2.00000
     90      -5.4609      2.00000
     91      -5.4118      2.00000
     92      -5.3734      2.00000
     93      -5.2155      2.00000
     94      -5.1988      2.00000
     95      -5.1031      2.00000
     96      -5.0984      2.00000
     97      -4.8519      2.00000
     98      -4.8309      2.00000
     99      -4.7714      2.00000
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    153      -1.0067      2.00005
    154      -0.8852      2.01498
    155      -0.8638      2.02842
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    157       3.5490      0.00000
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    160       3.7605      0.00000
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    170       5.3499      0.00000
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    185       7.6624      0.00000
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    187       7.8115      0.00000
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    190       8.0563      0.00000
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    194       8.2394      0.00000
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    200       8.8984      0.00000
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    207       9.5550      0.00000
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    209       9.7506      0.00000
    210       9.8045      0.00000
    211       9.8857      0.00000
    212       9.9221      0.00000
    213       9.9915      0.00000
    214      10.0897      0.00000
    215      10.1257      0.00000
    216      10.2179      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0165      2.00000
      2     -21.9933      2.00000
      3     -21.9653      2.00000
      4     -21.9520      2.00000
      5     -21.8780      2.00000
      6     -21.8760      2.00000
      7     -21.8426      2.00000
      8     -21.8356      2.00000
      9     -21.8123      2.00000
     10     -21.8015      2.00000
     11     -21.7853      2.00000
     12     -21.7759      2.00000
     13     -20.0400      2.00000
     14     -20.0342      2.00000
     15     -20.0326      2.00000
     16     -20.0320      2.00000
     17     -19.7777      2.00000
     18     -19.7489      2.00000
     19     -19.6993      2.00000
     20     -19.6824      2.00000
     21     -19.6023      2.00000
     22     -19.6014      2.00000
     23     -19.5472      2.00000
     24     -19.5452      2.00000
     25     -19.5063      2.00000
     26     -19.5009      2.00000
     27     -19.4688      2.00000
     28     -19.4640      2.00000
     29     -14.4774      2.00000
     30     -14.4657      2.00000
     31     -14.4647      2.00000
     32     -14.4636      2.00000
     33      -9.8354      2.00000
     34      -9.8053      2.00000
     35      -9.7558      2.00000
     36      -9.7153      2.00000
     37      -9.6382      2.00000
     38      -9.6267      2.00000
     39      -9.5853      2.00000
     40      -9.5593      2.00000
     41      -9.3848      2.00000
     42      -9.2992      2.00000
     43      -9.2661      2.00000
     44      -9.2206      2.00000
     45      -8.7208      2.00000
     46      -8.7064      2.00000
     47      -8.5879      2.00000
     48      -8.5763      2.00000
     49      -8.4120      2.00000
     50      -8.3596      2.00000
     51      -8.3025      2.00000
     52      -8.2771      2.00000
     53      -8.2108      2.00000
     54      -8.1350      2.00000
     55      -8.1132      2.00000
     56      -7.9868      2.00000
     57      -7.5383      2.00000
     58      -7.5192      2.00000
     59      -7.4926      2.00000
     60      -7.4695      2.00000
     61      -7.3987      2.00000
     62      -7.3758      2.00000
     63      -7.3634      2.00000
     64      -7.3448      2.00000
     65      -7.0985      2.00000
     66      -7.0909      2.00000
     67      -7.0759      2.00000
     68      -7.0478      2.00000
     69      -6.7525      2.00000
     70      -6.6887      2.00000
     71      -6.6776      2.00000
     72      -6.6444      2.00000
     73      -6.5748      2.00000
     74      -6.5545      2.00000
     75      -6.4767      2.00000
     76      -6.4310      2.00000
     77      -6.3226      2.00000
     78      -6.3090      2.00000
     79      -6.2454      2.00000
     80      -6.2018      2.00000
     81      -5.9888      2.00000
     82      -5.9265      2.00000
     83      -5.8115      2.00000
     84      -5.7788      2.00000
     85      -5.6420      2.00000
     86      -5.6090      2.00000
     87      -5.5738      2.00000
     88      -5.5392      2.00000
     89      -5.5035      2.00000
     90      -5.4854      2.00000
     91      -5.4183      2.00000
     92      -5.3655      2.00000
     93      -5.2247      2.00000
     94      -5.1666      2.00000
     95      -5.1224      2.00000
     96      -5.1063      2.00000
     97      -4.8888      2.00000
     98      -4.8298      2.00000
     99      -4.7764      2.00000
    100      -4.7387      2.00000
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    156      -0.7744      2.02693
    157       3.5960      0.00000
    158       3.6411      0.00000
    159       3.7020      0.00000
    160       3.7621      0.00000
    161       3.8260      0.00000
    162       3.8755      0.00000
    163       3.9054      0.00000
    164       3.9479      0.00000
    165       4.1307      0.00000
    166       4.2145      0.00000
    167       4.2623      0.00000
    168       4.3309      0.00000
    169       5.0681      0.00000
    170       5.4355      0.00000
    171       5.5035      0.00000
    172       5.7126      0.00000
    173       5.8473      0.00000
    174       5.9917      0.00000
    175       6.0469      0.00000
    176       6.1662      0.00000
    177       6.3452      0.00000
    178       6.3968      0.00000
    179       6.4610      0.00000
    180       6.6037      0.00000
    181       7.0557      0.00000
    182       7.1060      0.00000
    183       7.2682      0.00000
    184       7.3400      0.00000
    185       7.6644      0.00000
    186       7.7634      0.00000
    187       7.8528      0.00000
    188       7.9511      0.00000
    189       8.0374      0.00000
    190       8.0696      0.00000
    191       8.1406      0.00000
    192       8.2213      0.00000
    193       8.3404      0.00000
    194       8.3700      0.00000
    195       8.4289      0.00000
    196       8.4789      0.00000
    197       8.6131      0.00000
    198       8.6650      0.00000
    199       8.8280      0.00000
    200       8.9472      0.00000
    201       9.0531      0.00000
    202       9.1150      0.00000
    203       9.1681      0.00000
    204       9.2752      0.00000
    205       9.3064      0.00000
    206       9.4124      0.00000
    207       9.5118      0.00000
    208       9.5743      0.00000
    209       9.6614      0.00000
    210       9.7481      0.00000
    211       9.8148      0.00000
    212       9.8997      0.00000
    213       9.9867      0.00000
    214      10.0332      0.00000
    215      10.1086      0.00000
    216      10.1510      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0167      2.00000
      2     -21.9931      2.00000
      3     -21.9656      2.00000
      4     -21.9517      2.00000
      5     -21.8782      2.00000
      6     -21.8761      2.00000
      7     -21.8427      2.00000
      8     -21.8354      2.00000
      9     -21.8123      2.00000
     10     -21.8014      2.00000
     11     -21.7854      2.00000
     12     -21.7759      2.00000
     13     -20.0400      2.00000
     14     -20.0342      2.00000
     15     -20.0328      2.00000
     16     -20.0318      2.00000
     17     -19.7779      2.00000
     18     -19.7486      2.00000
     19     -19.6997      2.00000
     20     -19.6819      2.00000
     21     -19.6026      2.00000
     22     -19.6015      2.00000
     23     -19.5472      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5009      2.00000
     27     -19.4688      2.00000
     28     -19.4641      2.00000
     29     -14.4774      2.00000
     30     -14.4657      2.00000
     31     -14.4647      2.00000
     32     -14.4636      2.00000
     33      -9.8353      2.00000
     34      -9.8057      2.00000
     35      -9.7555      2.00000
     36      -9.7153      2.00000
     37      -9.6381      2.00000
     38      -9.6265      2.00000
     39      -9.5857      2.00000
     40      -9.5592      2.00000
     41      -9.3850      2.00000
     42      -9.2987      2.00000
     43      -9.2666      2.00000
     44      -9.2206      2.00000
     45      -8.7179      2.00000
     46      -8.7095      2.00000
     47      -8.5848      2.00000
     48      -8.5797      2.00000
     49      -8.4111      2.00000
     50      -8.3598      2.00000
     51      -8.3026      2.00000
     52      -8.2771      2.00000
     53      -8.2107      2.00000
     54      -8.1351      2.00000
     55      -8.1132      2.00000
     56      -7.9867      2.00000
     57      -7.5385      2.00000
     58      -7.5192      2.00000
     59      -7.4927      2.00000
     60      -7.4695      2.00000
     61      -7.3987      2.00000
     62      -7.3758      2.00000
     63      -7.3633      2.00000
     64      -7.3449      2.00000
     65      -7.0981      2.00000
     66      -7.0911      2.00000
     67      -7.0761      2.00000
     68      -7.0480      2.00000
     69      -6.7527      2.00000
     70      -6.6884      2.00000
     71      -6.6778      2.00000
     72      -6.6446      2.00000
     73      -6.5746      2.00000
     74      -6.5543      2.00000
     75      -6.4769      2.00000
     76      -6.4299      2.00000
     77      -6.3227      2.00000
     78      -6.3098      2.00000
     79      -6.2453      2.00000
     80      -6.2018      2.00000
     81      -5.9883      2.00000
     82      -5.9267      2.00000
     83      -5.8116      2.00000
     84      -5.7801      2.00000
     85      -5.6417      2.00000
     86      -5.6086      2.00000
     87      -5.5739      2.00000
     88      -5.5395      2.00000
     89      -5.5032      2.00000
     90      -5.4848      2.00000
     91      -5.4172      2.00000
     92      -5.3657      2.00000
     93      -5.2283      2.00000
     94      -5.1667      2.00000
     95      -5.1201      2.00000
     96      -5.1069      2.00000
     97      -4.8881      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7384      2.00000
    101      -4.6965      2.00000
    102      -4.6695      2.00000
    103      -4.6252      2.00000
    104      -4.6129      2.00000
    105      -4.5834      2.00000
    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4262      2.00000
    109      -4.2658      2.00000
    110      -4.2481      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1152      2.00000
    114      -4.0413      2.00000
    115      -4.0119      2.00000
    116      -3.8819      2.00000
    117      -3.3346      2.00000
    118      -3.1308      2.00000
    119      -2.9354      2.00000
    120      -2.8807      2.00000
    121      -2.8041      2.00000
    122      -2.7637      2.00000
    123      -2.6223      2.00000
    124      -2.5357      2.00000
    125      -2.4781      2.00000
    126      -2.4230      2.00000
    127      -2.3657      2.00000
    128      -2.3338      2.00000
    129      -2.2974      2.00000
    130      -2.2732      2.00000
    131      -2.2434      2.00000
    132      -2.2124      2.00000
    133      -2.1744      2.00000
    134      -2.1127      2.00000
    135      -2.0783      2.00000
    136      -2.0485      2.00000
    137      -2.0132      2.00000
    138      -1.9909      2.00000
    139      -1.9609      2.00000
    140      -1.9283      2.00000
    141      -1.8613      2.00000
    142      -1.8004      2.00000
    143      -1.7550      2.00000
    144      -1.7387      2.00000
    145      -1.4826      2.00000
    146      -1.4479      2.00000
    147      -1.3477      2.00000
    148      -1.2883      2.00000
    149      -1.2334      2.00000
    150      -1.1690      2.00000
    151      -1.1340      2.00000
    152      -1.1050      2.00000
    153      -0.9556      2.00080
    154      -0.8919      2.01195
    155      -0.8302      2.05794
    156      -0.7746      2.02757
    157       3.5959      0.00000
    158       3.6411      0.00000
    159       3.7021      0.00000
    160       3.7619      0.00000
    161       3.8261      0.00000
    162       3.8760      0.00000
    163       3.9049      0.00000
    164       3.9478      0.00000
    165       4.1308      0.00000
    166       4.2148      0.00000
    167       4.2619      0.00000
    168       4.3310      0.00000
    169       5.0681      0.00000
    170       5.4356      0.00000
    171       5.5037      0.00000
    172       5.7122      0.00000
    173       5.8476      0.00000
    174       5.9913      0.00000
    175       6.0469      0.00000
    176       6.1666      0.00000
    177       6.3456      0.00000
    178       6.3965      0.00000
    179       6.4610      0.00000
    180       6.6035      0.00000
    181       7.0557      0.00000
    182       7.1063      0.00000
    183       7.2678      0.00000
    184       7.3399      0.00000
    185       7.6647      0.00000
    186       7.7630      0.00000
    187       7.8531      0.00000
    188       7.9512      0.00000
    189       8.0371      0.00000
    190       8.0691      0.00000
    191       8.1408      0.00000
    192       8.2226      0.00000
    193       8.3406      0.00000
    194       8.3696      0.00000
    195       8.4283      0.00000
    196       8.4798      0.00000
    197       8.6128      0.00000
    198       8.6653      0.00000
    199       8.8269      0.00000
    200       8.9438      0.00000
    201       9.0559      0.00000
    202       9.1157      0.00000
    203       9.1686      0.00000
    204       9.2757      0.00000
    205       9.3058      0.00000
    206       9.4145      0.00000
    207       9.5106      0.00000
    208       9.5742      0.00000
    209       9.6619      0.00000
    210       9.7465      0.00000
    211       9.8146      0.00000
    212       9.8997      0.00000
    213       9.9865      0.00000
    214      10.0332      0.00000
    215      10.1091      0.00000
    216      10.1514      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.622   0.085   0.000   0.707
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.651   0.000   3.883
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.948 131.269  39.663 249.881

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.54: real time    7.55
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.03382 -2964.94844 -3818.94131     0.09250    -0.10133     0.00100
  Hartree  3196.46436  3661.02008  3275.24053     0.05619     0.03371     0.02586
  E(xc)   -1437.41571 -1435.01634 -1436.89329     0.00039     0.00096    -0.00005
  Local   -3194.88076 -4500.02491 -3309.81294    -0.14465    -0.01876    -0.03993
  n-local  -948.40831  -979.46860  -965.31940     0.00967     0.01705    -0.00595
  augment   313.69668   319.29748   317.86783    -0.00118     0.00017     0.00097
  Kinetic  5261.27656  5254.21883  5293.56184    -0.01536    -0.03086     0.01184
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89274     0.27184     0.89700    -0.00244    -0.09906    -0.00626
  in kB       1.87181     0.56996     1.88073    -0.00512    -0.20769    -0.01313
  external pressure =        1.44 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.201E-03 0.269E-03 0.136E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.111E-03 0.103E-03 -.839E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.410E-03 0.426E-03 0.172E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.129E-03 -.549E-04 -.844E-03
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   -.112E-02 0.289E-03 0.178E-02
   -.834E+02 0.987E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.233E-03 0.282E-04 -.102E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.614E-03 0.206E-03 0.148E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.270E-03 0.250E-03 -.829E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.281E-03 -.321E-03 0.197E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.578E-03 -.264E-03 -.255E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.188E-03 0.383E-03 0.236E-02
   0.758E+02 -.890E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.120E+02 0.195E+02   0.605E-03 0.148E-02 -.345E-02
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.383E-03 0.113E-03 0.213E-02
   0.641E+02 0.752E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.103E-03 0.108E-03 -.296E-02
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.217E-03 -.369E-03 0.228E-02
   0.642E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.922E-03 -.488E-03 -.268E-02
   -.820E+02 -.160E+03 -.484E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.348E-03 -.339E-03 -.375E-04
   0.820E+02 0.160E+03 -.483E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.187E-03 -.254E-03 0.328E-03
   -.820E+02 0.160E+03 -.484E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.378E-03 -.467E-03 -.204E-03
   0.820E+02 -.160E+03 -.482E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.434E-03 -.149E-03 0.394E-03
   0.995E+01 -.161E+03 0.413E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.339E+02   0.386E-03 0.190E-03 -.233E-02
   -.996E+01 0.161E+03 0.414E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   0.258E-03 0.419E-04 0.235E-02
   0.996E+01 0.161E+03 0.412E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   -.415E-03 -.613E-03 -.264E-02
   -.995E+01 -.161E+03 0.414E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   -.185E-03 -.141E-03 0.272E-02
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   -.494E-03 0.325E-03 0.121E-02
   0.587E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.178E-03 0.370E-03 -.109E-02
   -.587E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.239E-03 -.836E-04 0.157E-02
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.748E-05 -.171E-03 -.979E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   0.346E-04 -.531E-04 0.107E-02
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.301E+01 -.343E+01 -.637E+01   0.172E-03 -.125E-03 -.143E-02
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.185E-03 -.216E-04 0.125E-02
   -.425E+02 0.387E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.636E+01   0.305E-03 0.210E-03 -.137E-02
   -.271E+02 0.110E+03 -.468E+01   0.274E+02 -.118E+03 0.454E+01   -.289E+00 0.777E+01 0.151E+00   0.333E-03 -.238E-03 -.806E-03
   0.271E+02 -.110E+03 -.467E+01   -.274E+02 0.118E+03 0.452E+01   0.289E+00 -.777E+01 0.151E+00   0.994E-04 0.622E-05 0.895E-03
   -.271E+02 -.110E+03 -.469E+01   0.274E+02 0.118E+03 0.454E+01   -.289E+00 -.777E+01 0.151E+00   -.388E-03 -.102E-04 -.105E-02
   0.271E+02 0.110E+03 -.467E+01   -.274E+02 -.118E+03 0.452E+01   0.290E+00 0.777E+01 0.151E+00   -.167E-03 -.990E-04 0.102E-02
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.199E-04 0.297E-04 0.315E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.940E-05 0.474E-04 -.351E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.459E-05 -.402E-04 0.466E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.600E-04 0.203E-04 -.396E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.795E-04 -.609E-04 0.262E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.780E-04 -.561E-04 -.181E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.552E-04 0.394E-04 0.265E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.504E-05 0.533E-04 -.261E-03
   -.709E+01 0.548E+02 -.746E+00   0.740E+01 -.604E+02 0.648E+00   -.312E+00 0.569E+01 0.946E-01   0.186E-03 -.273E-04 -.267E-03
   0.709E+01 -.548E+02 -.743E+00   -.740E+01 0.604E+02 0.645E+00   0.312E+00 -.569E+01 0.946E-01   0.350E-04 0.429E-04 0.254E-03
   -.709E+01 -.548E+02 -.746E+00   0.741E+01 0.604E+02 0.649E+00   -.312E+00 -.569E+01 0.946E-01   -.214E-03 0.183E-03 -.363E-03
   0.709E+01 0.548E+02 -.742E+00   -.740E+01 -.604E+02 0.644E+00   0.312E+00 0.569E+01 0.946E-01   -.418E-04 -.538E-04 0.269E-03
   -.117E+02 -.278E+02 0.234E+02   0.123E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.536E-04 -.440E-03 0.878E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.539E-04 -.173E-04 0.179E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.824E-04 0.128E-04 -.608E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.628E-04 0.261E-05 0.108E-03
   0.359E+01 0.243E+02 0.305E+02   -.287E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.241E-03 0.176E-03 0.386E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.254E-04 0.588E-04 0.105E-03
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.168E-03 0.105E-03 -.347E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.877E-04 0.143E-04 0.710E-04
   -.389E+02 0.798E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.575E-03 0.420E-04 -.750E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.628E-04 0.251E-04 0.353E-03
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.134E-03 0.662E-04 -.343E-03
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.848E-05 -.179E-04 0.319E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.322E+02   0.831E+00 -.615E+01 -.346E+01   0.165E-03 -.266E-03 -.392E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.750E-05 0.277E-04 0.360E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.349E-04 -.238E-04 -.333E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.392E-04 -.154E-04 0.316E-03
   0.156E+02 0.329E+02 -.307E+02   -.152E+02 -.384E+02 0.355E+02   -.449E+00 0.540E+01 -.472E+01   -.633E-05 0.298E-03 -.115E-02
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.288E-04 0.212E-04 0.351E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.615E-04 -.497E-04 -.383E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.189E-04 -.998E-05 0.307E-03
   -.512E+02 0.296E+00 0.464E+02   0.561E+02 0.173E+00 -.493E+02   -.495E+01 -.464E+00 0.293E+01   -.743E-03 -.114E-02 -.393E-03
   0.511E+02 -.346E+00 0.464E+02   -.561E+02 -.115E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.130E-04 0.179E-03 0.120E-02
   -.511E+02 -.346E+00 0.463E+02   0.560E+02 -.115E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   0.565E-03 0.209E-03 -.864E-03
   0.511E+02 0.347E+00 0.463E+02   -.561E+02 0.114E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.354E-03 -.272E-04 0.941E-03
   0.140E+03 0.196E+02 0.412E+01   -.168E+03 -.244E+02 -.198E+02   0.275E+02 0.486E+01 0.155E+02   0.254E-02 -.577E-02 0.129E-03
   -.140E+03 -.201E+02 0.405E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.101E-03 0.208E-03 0.144E-02
   0.140E+03 -.201E+02 0.403E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.150E-03 -.549E-04 -.134E-02
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.145E-03 -.668E-04 0.119E-02
   -.310E+02 0.555E+01 -.110E+01   0.303E+02 -.569E+01 0.975E+00   0.642E+00 0.145E+00 0.116E+00   0.442E-03 -.571E-03 0.402E-02
   0.310E+02 -.555E+01 -.112E+01   -.303E+02 0.569E+01 0.999E+00   -.638E+00 -.144E+00 0.116E+00   0.659E-03 0.276E-04 -.374E-02
   -.310E+02 -.554E+01 -.110E+01   0.304E+02 0.569E+01 0.971E+00   0.642E+00 -.145E+00 0.117E+00   -.996E-03 0.345E-03 0.479E-02
   0.310E+02 0.553E+01 -.111E+01   -.304E+02 -.567E+01 0.997E+00   -.644E+00 0.138E+00 0.116E+00   -.104E-02 -.635E-03 -.439E-02
 -----------------------------------------------------------------------------------------------
   0.229E-01 0.323E-01 -.869E+02   -.210E-12 -.274E-12 -.888E-13   -.251E-01 -.250E-01 0.867E+02   0.145E-02 -.657E-02 0.327E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008398      0.000268      0.001951
      5.85174      4.41008      7.77832         0.008363     -0.000578      0.003100
      7.23227      0.58482      2.05292        -0.008204     -0.000653      0.002869
      1.49040      7.06570      7.77832         0.008478      0.000437      0.002395
      1.17849      1.78907      2.03720        -0.002515      0.006482      0.002376
      7.54419      5.86146      7.76259         0.001957     -0.006343      0.002782
      5.53982      2.03619      2.03720        -0.002021     -0.006486      0.003159
      3.18285      5.61433      7.76259         0.002231      0.006462      0.001931
      3.88750      5.58035      0.47905        -0.001811      0.001261     -0.001494
      4.83517      2.07017      6.20445         0.001235     -0.001205     -0.001254
      8.24884      5.89543      0.47905        -0.001254     -0.001260     -0.000771
      0.47384      1.75509      6.20445         0.005110      0.000679     -0.002973
      2.19921      7.04183      0.44383         0.002972     -0.000375     -0.001018
      6.52346      0.60869      6.16923        -0.003108      0.000142     -0.000965
      6.56055      4.43396      0.44383         0.003026      0.000377     -0.000363
      2.16213      3.21657      6.16923        -0.000761      0.001313     -0.002156
      4.95944      4.93485      3.06032         0.001938     -0.004411     -0.005585
      3.76324      2.71567      8.78572        -0.001884      0.004650     -0.006156
      0.59810      6.54093      3.06032         0.001868      0.004820     -0.005527
      8.12457      1.10959      8.78572        -0.001929     -0.004756     -0.005556
      4.40000      4.87738      5.22096        -0.000071     -0.006286      0.002249
      4.32268      2.77314     10.94636         0.000072      0.006265      0.002455
      0.03866      6.59841      5.22096        -0.000849      0.004937      0.002828
      8.68401      1.05212     10.94636         0.000183     -0.006273      0.001765
      2.37244      2.12406      1.73943         0.014948     -0.015998     -0.014007
      6.35023      5.52646      7.46483        -0.014639      0.016116     -0.013758
      6.73378      1.70120      1.73943         0.014301      0.016304     -0.014066
      1.98889      5.94933      7.46483        -0.014834     -0.016247     -0.014135
      2.81168      6.04831      0.95156        -0.005308     -0.007150      0.013160
      5.91099      1.60222      6.67695         0.005876      0.007611      0.013711
      7.17302      5.42748      0.95156        -0.005332      0.007065      0.012972
      1.54966      2.22304      6.67695         0.000834     -0.010355      0.012980
      4.70718      4.30298      4.13649        -0.000961      0.014896      0.005201
      4.01549      3.34754      9.86189         0.000812     -0.014660      0.005138
      0.34584      7.17281      4.13649        -0.000623     -0.015091      0.004511
      8.37683      0.47772      9.86189         0.000703      0.014698      0.004825
      2.98832      1.39735      1.17067        -0.001033      0.002171      0.001045
      5.73435      6.25318      6.89606         0.001011     -0.002205      0.001083
      7.34966      2.42791      1.17067        -0.000958     -0.002138      0.001023
      1.37301      5.22261      6.89606         0.001111      0.002071      0.001117
      2.37727      5.57205      1.85315         0.000301      0.001117     -0.000547
      6.34540      2.07847      7.57855        -0.000270     -0.001248     -0.000687
      6.73861      5.90374      1.85315         0.000291     -0.001163     -0.000526
      1.98406      1.74679      7.57855        -0.000178      0.001536      0.000000
      4.76269      3.19589      4.11436        -0.000280      0.000850     -0.001206
      3.95998      4.45464      9.83976         0.000199     -0.000983     -0.001193
      0.40136      0.62937      4.11436         0.000115     -0.001073     -0.000995
      8.32132      7.02115      9.83976         0.000216      0.000966     -0.001195
      0.71609      4.85159      3.46300         0.000110      0.001474      0.000674
      8.00658      2.79893      9.18840         0.000816     -0.002420      0.001233
      5.07743      6.62420      3.46300        -0.000759     -0.002447      0.001370
      3.64524      1.02633      9.18840         0.000698      0.002437      0.001355
      0.74117      3.15247      3.13074        -0.002103      0.007901      0.006353
      7.98150      4.49805      8.85614         0.002900     -0.007742      0.007842
      5.10251      0.67279      3.13074        -0.002874     -0.007600      0.007805
      3.62016      6.97773      8.85614         0.002803      0.007579      0.007839
      1.38574      3.72703      4.60455        -0.003404      0.002482     -0.005412
      7.33694      3.92350     10.32994         0.002782     -0.002690     -0.006945
      5.74708      0.09823      4.60455        -0.002750     -0.002741     -0.006806
      2.97560      7.55229     10.32994         0.002723      0.002674     -0.006924
      7.95018      4.68042      4.99747         0.002624     -0.015845      0.007908
      0.77249      2.97011     10.72287        -0.003610      0.003835     -0.001574
      3.58884      6.79537      4.99747         0.003628      0.003819     -0.001542
      5.13383      0.85515     10.72287        -0.003606     -0.003853     -0.001586
      8.13240      3.03149      5.16619        -0.005464     -0.116340      0.137771
      0.59027      4.61903     10.89909         0.000647     -0.006808     -0.003813
      3.77106      0.79377      5.17369        -0.000734     -0.006701     -0.003790
      4.95161      6.85675     10.89909         0.000625      0.006770     -0.003832
      0.63090      3.88174      3.88237         0.009471      0.003586     -0.011781
      8.09177      3.76879      9.60776        -0.009241      0.005325     -0.001423
      4.99224      7.59405      3.88237         0.009096      0.005290     -0.001526
      3.73043      0.05648      9.60776        -0.009334     -0.005315     -0.001201
      8.04581      3.79255      4.47702        -0.006458      0.125120     -0.135381
      0.67686      3.85797     10.20242         0.010499      0.004139      0.003710
      3.68447      0.03271      4.47702        -0.010471      0.004173      0.003671
      5.03820      7.61781     10.20242         0.010653     -0.004151      0.003200
      4.72373      3.82033      1.26521         0.000576      0.000784     -0.001994
      3.99894      3.83020      6.99060        -0.001577     -0.001103     -0.001759
      0.36239      0.00493      1.26521         0.000672     -0.000791     -0.002141
      8.36028      7.64559      6.99060         0.000133      0.002602     -0.001790
 -----------------------------------------------------------------------------------
    total drift:                               -0.000803      0.000699     -0.159773


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62143608 eV

  energy  without entropy=     -482.63866634  energy(sigma->0) =     -482.62717950

 d Force = 0.3432146E-04[-0.207E-02, 0.214E-02]  d Energy = 0.7985397E-04-0.455E-04
 d Force =-0.5281146E+00[-0.533E+00,-0.524E+00]  d Ewald  =-0.5281360E+00 0.214E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  57/ 66
  Displacement:        2/  2
  Total:             114/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   40.69: real time   40.76


----------------------------------------- Iteration  116(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    4.78: real time    4.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.86: real time    4.87

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.7734580E-03  (-0.2326935E-01)
 number of electron     312.0020654 magnetization 
 augmentation part       51.5856361 magnetization 

 Broyden mixing:
  rms(total) = 0.12321E-01    rms(broyden)= 0.12292E-01
  rms(prec ) = 0.13742E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.52175707
  -Hartree energ DENC   =    -10132.27834442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33401420
  PAW double counting   =     28143.73322634   -28904.87625255
  entropy T*S    EENTRO =         0.01717854
  eigenvalues    EBANDS =     -2544.41792524
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62066174 eV

  energy without entropy =     -482.63784028  energy(sigma->0) =     -482.62638792


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  116(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.43: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.51: real time    5.52

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.6434945E-05  (-0.1883801E-03)
 number of electron     312.0020654 magnetization 
 augmentation part       51.5861057 magnetization 

 Broyden mixing:
  rms(total) = 0.64128E-02    rms(broyden)= 0.64091E-02
  rms(prec ) = 0.71031E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5890
  1.5890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.52175707
  -Hartree energ DENC   =    -10132.17499045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32823268
  PAW double counting   =     28141.77260197   -28902.91391576
  entropy T*S    EENTRO =         0.01708355
  eigenvalues    EBANDS =     -2544.51712158
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62066818 eV

  energy without entropy =     -482.63775173  energy(sigma->0) =     -482.62636269


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  116(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.43: real time    5.44
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.51: real time    5.56

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.2088177E-04  (-0.2149417E-04)
 number of electron     312.0020654 magnetization 
 augmentation part       51.5862886 magnetization 

 Broyden mixing:
  rms(total) = 0.23308E-02    rms(broyden)= 0.23296E-02
  rms(prec ) = 0.26270E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4343
  1.0107  1.8580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.52175707
  -Hartree energ DENC   =    -10132.15028700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32702899
  PAW double counting   =     28140.19729580   -28901.33834010
  entropy T*S    EENTRO =         0.01703336
  eigenvalues    EBANDS =     -2544.54081975
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62064729 eV

  energy without entropy =     -482.63768066  energy(sigma->0) =     -482.62632508


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  116(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.57: real time    5.57
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.64: real time    5.66

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) : 0.2219496E-05  (-0.2954166E-05)
 number of electron     312.0020654 magnetization 
 augmentation part       51.5861901 magnetization 

 Broyden mixing:
  rms(total) = 0.12464E-02    rms(broyden)= 0.12463E-02
  rms(prec ) = 0.13181E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5315
  2.3964  1.0990  1.0990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.52175707
  -Hartree energ DENC   =    -10132.17518912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32845226
  PAW double counting   =     28139.77570409   -28900.91677430
  entropy T*S    EENTRO =         0.01706088
  eigenvalues    EBANDS =     -2544.51734030
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62064507 eV

  energy without entropy =     -482.63770596  energy(sigma->0) =     -482.62633204


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  116(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.43: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.47: real time    5.48

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.9719188E-06  (-0.4528457E-06)
 number of electron     312.0020654 magnetization 
 augmentation part       51.5861901 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.52175707
  -Hartree energ DENC   =    -10132.17556687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32848494
  PAW double counting   =     28139.29272978   -28900.43265241
  entropy T*S    EENTRO =         0.01706566
  eigenvalues    EBANDS =     -2544.51814855
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62064605 eV

  energy without entropy =     -482.63771170  energy(sigma->0) =     -482.62633460


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8688
   2-  1s   -505.8690
   3-  1s   -505.8692
   4-  1s   -505.8686
   5-  1s   -506.0269
   6-  1s   -506.0266
   7-  1s   -506.0269
   8-  1s   -506.0263
   9-  1s   -506.0319
  10-  1s   -506.0318
  11-  1s   -506.0318
  12-  1s   -506.0307
  13-  1s   -506.1468
  14-  1s   -506.1467
  15-  1s   -506.1466
  16-  1s   -506.1438
  17-  1s   -505.9747
  18-  1s   -505.9735
  19-  1s   -505.9746
  20-  1s   -505.9734
  21-  1s   -505.9171
  22-  1s   -505.9159
  23-  1s   -505.9162
  24-  1s   -505.9157
  25-  1s   -267.2573
  26-  1s   -267.2570
  27-  1s   -267.2573
  28-  1s   -267.2566
  29-  1s   -267.3740
  30-  1s   -267.3739
  31-  1s   -267.3739
  32-  1s   -267.3729
  33-  1s   -267.2758
  34-  1s   -267.2746
  35-  1s   -267.2752
  36-  1s   -267.2745
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3122
  70-  1s   -378.3140
  71-  1s   -378.3145
  72-  1s   -378.3140
  73-  1s   -376.6272
  74-  1s   -376.6136
  75-  1s   -376.6141
  76-  1s   -376.6137
  77-  1s  -9518.5430  2s  -1151.9870  2p   -997.6373  3s   -123.5714  3p    -77.7688
     
  78-  1s  -9518.5424  2s  -1151.9864  2p   -997.6367  3s   -123.5709  3p    -77.7683
     
  79-  1s  -9518.5429  2s  -1151.9869  2p   -997.6372  3s   -123.5713  3p    -77.7687
     
  80-  1s  -9518.5422  2s  -1151.9863  2p   -997.6365  3s   -123.5708  3p    -77.7682
     

 E-fermi :  -0.6835     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0692      2.00000
      2     -22.0255      2.00000
      3     -21.9413      2.00000
      4     -21.9393      2.00000
      5     -21.8682      2.00000
      6     -21.8673      2.00000
      7     -21.8350      2.00000
      8     -21.8230      2.00000
      9     -21.8085      2.00000
     10     -21.7898      2.00000
     11     -21.7841      2.00000
     12     -21.7672      2.00000
     13     -20.0396      2.00000
     14     -20.0334      2.00000
     15     -20.0310      2.00000
     16     -19.9990      2.00000
     17     -19.8446      2.00000
     18     -19.7945      2.00000
     19     -19.6580      2.00000
     20     -19.6535      2.00000
     21     -19.5990      2.00000
     22     -19.5807      2.00000
     23     -19.5561      2.00000
     24     -19.5424      2.00000
     25     -19.5182      2.00000
     26     -19.4683      2.00000
     27     -19.4670      2.00000
     28     -19.4647      2.00000
     29     -14.4837      2.00000
     30     -14.4685      2.00000
     31     -14.4644      2.00000
     32     -14.4609      2.00000
     33      -9.9371      2.00000
     34      -9.8833      2.00000
     35      -9.8636      2.00000
     36      -9.8053      2.00000
     37      -9.7413      2.00000
     38      -9.6705      2.00000
     39      -9.5970      2.00000
     40      -9.5909      2.00000
     41      -9.2707      2.00000
     42      -9.1525      2.00000
     43      -9.1299      2.00000
     44      -9.0386      2.00000
     45      -8.5976      2.00000
     46      -8.5956      2.00000
     47      -8.5904      2.00000
     48      -8.5695      2.00000
     49      -8.5242      2.00000
     50      -8.5214      2.00000
     51      -8.2712      2.00000
     52      -8.2494      2.00000
     53      -8.2360      2.00000
     54      -8.2266      2.00000
     55      -7.8153      2.00000
     56      -7.6434      2.00000
     57      -7.6274      2.00000
     58      -7.6085      2.00000
     59      -7.5377      2.00000
     60      -7.4405      2.00000
     61      -7.4283      2.00000
     62      -7.4175      2.00000
     63      -7.3516      2.00000
     64      -7.3353      2.00000
     65      -7.1487      2.00000
     66      -7.1336      2.00000
     67      -7.1175      2.00000
     68      -7.0432      2.00000
     69      -6.8051      2.00000
     70      -6.7697      2.00000
     71      -6.7394      2.00000
     72      -6.7286      2.00000
     73      -6.6524      2.00000
     74      -6.5494      2.00000
     75      -6.4863      2.00000
     76      -6.3979      2.00000
     77      -6.2657      2.00000
     78      -6.2069      2.00000
     79      -6.1104      2.00000
     80      -6.0829      2.00000
     81      -6.0535      2.00000
     82      -5.9080      2.00000
     83      -5.7575      2.00000
     84      -5.7169      2.00000
     85      -5.6821      2.00000
     86      -5.5987      2.00000
     87      -5.5754      2.00000
     88      -5.5553      2.00000
     89      -5.4950      2.00000
     90      -5.4485      2.00000
     91      -5.4177      2.00000
     92      -5.4023      2.00000
     93      -5.3027      2.00000
     94      -5.2363      2.00000
     95      -5.1438      2.00000
     96      -5.0675      2.00000
     97      -4.9865      2.00000
     98      -4.9594      2.00000
     99      -4.8251      2.00000
    100      -4.7695      2.00000
    101      -4.7545      2.00000
    102      -4.6327      2.00000
    103      -4.5849      2.00000
    104      -4.5691      2.00000
    105      -4.5179      2.00000
    106      -4.4816      2.00000
    107      -4.4389      2.00000
    108      -4.4188      2.00000
    109      -4.2602      2.00000
    110      -4.2427      2.00000
    111      -4.2034      2.00000
    112      -4.1359      2.00000
    113      -4.0997      2.00000
    114      -3.8958      2.00000
    115      -3.7721      2.00000
    116      -3.7668      2.00000
    117      -3.7462      2.00000
    118      -3.3496      2.00000
    119      -2.9818      2.00000
    120      -2.8438      2.00000
    121      -2.8103      2.00000
    122      -2.7215      2.00000
    123      -2.6722      2.00000
    124      -2.6621      2.00000
    125      -2.5896      2.00000
    126      -2.5049      2.00000
    127      -2.4762      2.00000
    128      -2.4437      2.00000
    129      -2.3612      2.00000
    130      -2.3132      2.00000
    131      -2.2922      2.00000
    132      -2.2892      2.00000
    133      -2.2024      2.00000
    134      -2.1681      2.00000
    135      -2.1075      2.00000
    136      -2.0874      2.00000
    137      -2.0757      2.00000
    138      -2.0558      2.00000
    139      -1.8707      2.00000
    140      -1.8644      2.00000
    141      -1.8264      2.00000
    142      -1.6525      2.00000
    143      -1.6408      2.00000
    144      -1.6301      2.00000
    145      -1.3532      2.00000
    146      -1.3063      2.00000
    147      -1.3053      2.00000
    148      -1.2451      2.00000
    149      -1.2416      2.00000
    150      -1.2172      2.00000
    151      -1.1666      2.00000
    152      -1.0602      2.00000
    153      -1.0307      2.00001
    154      -0.8155      2.06844
    155      -0.7470      1.87034
    156      -0.6978      1.24050
    157       3.5926      0.00000
    158       3.6314      0.00000
    159       3.6916      0.00000
    160       3.7631      0.00000
    161       3.7825      0.00000
    162       3.8889      0.00000
    163       4.0247      0.00000
    164       4.0736      0.00000
    165       4.1127      0.00000
    166       4.1255      0.00000
    167       4.2117      0.00000
    168       4.3915      0.00000
    169       4.6197      0.00000
    170       5.1042      0.00000
    171       5.6963      0.00000
    172       5.8591      0.00000
    173       6.0742      0.00000
    174       6.1379      0.00000
    175       6.3149      0.00000
    176       6.3933      0.00000
    177       6.5782      0.00000
    178       6.5939      0.00000
    179       6.7156      0.00000
    180       6.7673      0.00000
    181       6.8605      0.00000
    182       7.1072      0.00000
    183       7.1328      0.00000
    184       7.4063      0.00000
    185       7.4653      0.00000
    186       7.6093      0.00000
    187       7.7274      0.00000
    188       7.7425      0.00000
    189       7.8637      0.00000
    190       7.9212      0.00000
    191       8.0085      0.00000
    192       8.2296      0.00000
    193       8.2314      0.00000
    194       8.2611      0.00000
    195       8.3164      0.00000
    196       8.4375      0.00000
    197       8.5468      0.00000
    198       8.6960      0.00000
    199       8.7327      0.00000
    200       8.7589      0.00000
    201       8.9259      0.00000
    202       9.0892      0.00000
    203       9.2636      0.00000
    204       9.2749      0.00000
    205       9.2819      0.00000
    206       9.3815      0.00000
    207       9.4464      0.00000
    208       9.5972      0.00000
    209       9.7451      0.00000
    210       9.7479      0.00000
    211       9.7618      0.00000
    212       9.9071      0.00000
    213       9.9981      0.00000
    214      10.1733      0.00000
    215      10.1819      0.00000
    216      10.1931      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0429      2.00000
      2     -22.0044      2.00000
      3     -21.9825      2.00000
      4     -21.9600      2.00000
      5     -21.8560      2.00000
      6     -21.8534      2.00000
      7     -21.8358      2.00000
      8     -21.8295      2.00000
      9     -21.8069      2.00000
     10     -21.7995      2.00000
     11     -21.7814      2.00000
     12     -21.7715      2.00000
     13     -20.0372      2.00000
     14     -20.0336      2.00000
     15     -20.0322      2.00000
     16     -19.9990      2.00000
     17     -19.8028      2.00000
     18     -19.7597      2.00000
     19     -19.7124      2.00000
     20     -19.6903      2.00000
     21     -19.5780      2.00000
     22     -19.5604      2.00000
     23     -19.5500      2.00000
     24     -19.5416      2.00000
     25     -19.5150      2.00000
     26     -19.4886      2.00000
     27     -19.4729      2.00000
     28     -19.4717      2.00000
     29     -14.4830      2.00000
     30     -14.4665      2.00000
     31     -14.4648      2.00000
     32     -14.4626      2.00000
     33      -9.9210      2.00000
     34      -9.8911      2.00000
     35      -9.8385      2.00000
     36      -9.8097      2.00000
     37      -9.7191      2.00000
     38      -9.6561      2.00000
     39      -9.6428      2.00000
     40      -9.6173      2.00000
     41      -9.2397      2.00000
     42      -9.1819      2.00000
     43      -9.0568      2.00000
     44      -9.0243      2.00000
     45      -8.6113      2.00000
     46      -8.6017      2.00000
     47      -8.5867      2.00000
     48      -8.5768      2.00000
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     56      -7.9644      2.00000
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    128      -2.3954      2.00000
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    147      -1.2873      2.00000
    148      -1.2708      2.00000
    149      -1.1896      2.00000
    150      -1.1823      2.00000
    151      -1.0946      2.00000
    152      -1.0399      2.00001
    153      -0.9945      2.00010
    154      -0.9060      2.00722
    155      -0.8509      2.03934
    156      -0.8231      2.06381
    157       3.6025      0.00000
    158       3.6734      0.00000
    159       3.7485      0.00000
    160       3.8154      0.00000
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    170       5.2840      0.00000
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    175       6.2531      0.00000
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    213      10.0687      0.00000
    214      10.0986      0.00000
    215      10.1470      0.00000
    216      10.1601      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
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      2     -22.0114      2.00000
      3     -21.9323      2.00000
      4     -21.9306      2.00000
      5     -21.9003      2.00000
      6     -21.8934      2.00000
      7     -21.8294      2.00000
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      9     -21.8068      2.00000
     10     -21.7990      2.00000
     11     -21.7887      2.00000
     12     -21.7738      2.00000
     13     -20.0354      2.00000
     14     -20.0322      2.00000
     15     -20.0315      2.00000
     16     -19.9974      2.00000
     17     -19.8124      2.00000
     18     -19.7777      2.00000
     19     -19.6551      2.00000
     20     -19.6458      2.00000
     21     -19.6371      2.00000
     22     -19.6324      2.00000
     23     -19.5343      2.00000
     24     -19.5307      2.00000
     25     -19.4986      2.00000
     26     -19.4777      2.00000
     27     -19.4728      2.00000
     28     -19.4709      2.00000
     29     -14.4829      2.00000
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     31     -14.4647      2.00000
     32     -14.4625      2.00000
     33      -9.8454      2.00000
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     35      -9.7736      2.00000
     36      -9.7053      2.00000
     37      -9.6742      2.00000
     38      -9.6374      2.00000
     39      -9.5734      2.00000
     40      -9.5264      2.00000
     41      -9.4234      2.00000
     42      -9.2917      2.00000
     43      -9.2451      2.00000
     44      -9.2035      2.00000
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     69      -6.7313      2.00000
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     71      -6.6702      2.00000
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     87      -5.5794      2.00000
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     89      -5.5108      2.00000
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    157       3.5486      0.00000
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    214      10.0900      0.00000
    215      10.1263      0.00000
    216      10.2192      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
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      2     -21.9933      2.00000
      3     -21.9657      2.00000
      4     -21.9520      2.00000
      5     -21.8779      2.00000
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     10     -21.8012      2.00000
     11     -21.7850      2.00000
     12     -21.7757      2.00000
     13     -20.0345      2.00000
     14     -20.0325      2.00000
     15     -20.0315      2.00000
     16     -19.9973      2.00000
     17     -19.7776      2.00000
     18     -19.7488      2.00000
     19     -19.6996      2.00000
     20     -19.6821      2.00000
     21     -19.6022      2.00000
     22     -19.6013      2.00000
     23     -19.5469      2.00000
     24     -19.5450      2.00000
     25     -19.5060      2.00000
     26     -19.5005      2.00000
     27     -19.4685      2.00000
     28     -19.4637      2.00000
     29     -14.4826      2.00000
     30     -14.4654      2.00000
     31     -14.4646      2.00000
     32     -14.4633      2.00000
     33      -9.8357      2.00000
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     35      -9.7554      2.00000
     36      -9.7148      2.00000
     37      -9.6378      2.00000
     38      -9.6258      2.00000
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     40      -9.5592      2.00000
     41      -9.3860      2.00000
     42      -9.2992      2.00000
     43      -9.2657      2.00000
     44      -9.2196      2.00000
     45      -8.7177      2.00000
     46      -8.7042      2.00000
     47      -8.5841      2.00000
     48      -8.5739      2.00000
     49      -8.4131      2.00000
     50      -8.3611      2.00000
     51      -8.3066      2.00000
     52      -8.2828      2.00000
     53      -8.2143      2.00000
     54      -8.1346      2.00000
     55      -8.1151      2.00000
     56      -7.9873      2.00000
     57      -7.5383      2.00000
     58      -7.5183      2.00000
     59      -7.4906      2.00000
     60      -7.4693      2.00000
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     64      -7.3420      2.00000
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     69      -6.7519      2.00000
     70      -6.6883      2.00000
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     80      -6.2017      2.00000
     81      -5.9884      2.00000
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     84      -5.7795      2.00000
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     90      -5.4856      2.00000
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     97      -4.8878      2.00000
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    207       9.5135      0.00000
    208       9.5742      0.00000
    209       9.6608      0.00000
    210       9.7471      0.00000
    211       9.8155      0.00000
    212       9.8999      0.00000
    213       9.9882      0.00000
    214      10.0335      0.00000
    215      10.1100      0.00000
    216      10.1501      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0429      2.00000
      2     -22.0044      2.00000
      3     -21.9825      2.00000
      4     -21.9600      2.00000
      5     -21.8558      2.00000
      6     -21.8536      2.00000
      7     -21.8359      2.00000
      8     -21.8293      2.00000
      9     -21.8069      2.00000
     10     -21.7996      2.00000
     11     -21.7814      2.00000
     12     -21.7715      2.00000
     13     -20.0374      2.00000
     14     -20.0337      2.00000
     15     -20.0320      2.00000
     16     -19.9989      2.00000
     17     -19.8030      2.00000
     18     -19.7596      2.00000
     19     -19.7123      2.00000
     20     -19.6903      2.00000
     21     -19.5780      2.00000
     22     -19.5603      2.00000
     23     -19.5499      2.00000
     24     -19.5418      2.00000
     25     -19.5151      2.00000
     26     -19.4885      2.00000
     27     -19.4730      2.00000
     28     -19.4717      2.00000
     29     -14.4830      2.00000
     30     -14.4665      2.00000
     31     -14.4648      2.00000
     32     -14.4625      2.00000
     33      -9.9209      2.00000
     34      -9.8913      2.00000
     35      -9.8382      2.00000
     36      -9.8098      2.00000
     37      -9.7192      2.00000
     38      -9.6561      2.00000
     39      -9.6427      2.00000
     40      -9.6173      2.00000
     41      -9.2399      2.00000
     42      -9.1817      2.00000
     43      -9.0572      2.00000
     44      -9.0240      2.00000
     45      -8.6111      2.00000
     46      -8.6019      2.00000
     47      -8.5871      2.00000
     48      -8.5765      2.00000
     49      -8.4790      2.00000
     50      -8.4171      2.00000
     51      -8.3044      2.00000
     52      -8.2674      2.00000
     53      -8.2476      2.00000
     54      -8.1919      2.00000
     55      -8.1114      2.00000
     56      -7.9645      2.00000
     57      -7.5893      2.00000
     58      -7.5261      2.00000
     59      -7.4508      2.00000
     60      -7.4182      2.00000
     61      -7.4160      2.00000
     62      -7.3901      2.00000
     63      -7.3858      2.00000
     64      -7.3542      2.00000
     65      -7.1403      2.00000
     66      -7.1211      2.00000
     67      -7.0724      2.00000
     68      -7.0514      2.00000
     69      -6.7840      2.00000
     70      -6.7301      2.00000
     71      -6.6842      2.00000
     72      -6.6360      2.00000
     73      -6.5885      2.00000
     74      -6.5628      2.00000
     75      -6.4224      2.00000
     76      -6.3953      2.00000
     77      -6.3057      2.00000
     78      -6.2467      2.00000
     79      -6.2126      2.00000
     80      -6.1385      2.00000
     81      -5.9826      2.00000
     82      -5.8487      2.00000
     83      -5.8422      2.00000
     84      -5.7275      2.00000
     85      -5.6918      2.00000
     86      -5.6164      2.00000
     87      -5.5831      2.00000
     88      -5.5570      2.00000
     89      -5.5079      2.00000
     90      -5.4915      2.00000
     91      -5.4292      2.00000
     92      -5.4178      2.00000
     93      -5.1963      2.00000
     94      -5.1626      2.00000
     95      -5.1490      2.00000
     96      -5.0765      2.00000
     97      -4.8645      2.00000
     98      -4.8111      2.00000
     99      -4.7857      2.00000
    100      -4.6897      2.00000
    101      -4.6790      2.00000
    102      -4.6260      2.00000
    103      -4.6241      2.00000
    104      -4.5681      2.00000
    105      -4.5647      2.00000
    106      -4.5112      2.00000
    107      -4.4946      2.00000
    108      -4.4371      2.00000
    109      -4.2502      2.00000
    110      -4.2287      2.00000
    111      -4.1595      2.00000
    112      -4.1435      2.00000
    113      -4.1039      2.00000
    114      -4.0446      2.00000
    115      -4.0235      2.00000
    116      -3.9782      2.00000
    117      -3.6304      2.00000
    118      -3.2884      2.00000
    119      -3.2714      2.00000
    120      -3.1068      2.00000
    121      -2.6443      2.00000
    122      -2.6420      2.00000
    123      -2.5924      2.00000
    124      -2.5394      2.00000
    125      -2.4779      2.00000
    126      -2.4316      2.00000
    127      -2.3992      2.00000
    128      -2.3955      2.00000
    129      -2.3096      2.00000
    130      -2.2696      2.00000
    131      -2.2410      2.00000
    132      -2.2003      2.00000
    133      -2.1931      2.00000
    134      -2.1640      2.00000
    135      -2.1442      2.00000
    136      -2.1193      2.00000
    137      -2.0768      2.00000
    138      -2.0132      2.00000
    139      -1.9754      2.00000
    140      -1.8600      2.00000
    141      -1.8552      2.00000
    142      -1.7252      2.00000
    143      -1.6654      2.00000
    144      -1.6590      2.00000
    145      -1.3654      2.00000
    146      -1.2959      2.00000
    147      -1.2871      2.00000
    148      -1.2710      2.00000
    149      -1.1878      2.00000
    150      -1.1818      2.00000
    151      -1.0947      2.00000
    152      -1.0401      2.00001
    153      -0.9956      2.00009
    154      -0.9061      2.00719
    155      -0.8504      2.03977
    156      -0.8232      2.06375
    157       3.6024      0.00000
    158       3.6735      0.00000
    159       3.7487      0.00000
    160       3.8155      0.00000
    161       3.8481      0.00000
    162       3.8715      0.00000
    163       3.9511      0.00000
    164       3.9865      0.00000
    165       4.0916      0.00000
    166       4.1528      0.00000
    167       4.2194      0.00000
    168       4.3333      0.00000
    169       4.8229      0.00000
    170       5.2840      0.00000
    171       5.2950      0.00000
    172       5.6462      0.00000
    173       6.0241      0.00000
    174       6.0920      0.00000
    175       6.2612      0.00000
    176       6.3001      0.00000
    177       6.5837      0.00000
    178       6.5983      0.00000
    179       6.7414      0.00000
    180       6.8538      0.00000
    181       6.9319      0.00000
    182       7.0489      0.00000
    183       7.1402      0.00000
    184       7.2964      0.00000
    185       7.4374      0.00000
    186       7.5808      0.00000
    187       7.6184      0.00000
    188       7.8715      0.00000
    189       7.9639      0.00000
    190       7.9911      0.00000
    191       8.1611      0.00000
    192       8.1970      0.00000
    193       8.3381      0.00000
    194       8.4182      0.00000
    195       8.4631      0.00000
    196       8.5249      0.00000
    197       8.6273      0.00000
    198       8.7011      0.00000
    199       8.7874      0.00000
    200       8.8989      0.00000
    201       8.9991      0.00000
    202       9.1250      0.00000
    203       9.1628      0.00000
    204       9.2231      0.00000
    205       9.2472      0.00000
    206       9.2967      0.00000
    207       9.3256      0.00000
    208       9.5401      0.00000
    209       9.6547      0.00000
    210       9.7216      0.00000
    211       9.9666      0.00000
    212      10.0208      0.00000
    213      10.0676      0.00000
    214      10.0981      0.00000
    215      10.1438      0.00000
    216      10.1603      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0166      2.00000
      2     -21.9934      2.00000
      3     -21.9655      2.00000
      4     -21.9521      2.00000
      5     -21.8781      2.00000
      6     -21.8756      2.00000
      7     -21.8425      2.00000
      8     -21.8352      2.00000
      9     -21.8121      2.00000
     10     -21.8011      2.00000
     11     -21.7851      2.00000
     12     -21.7756      2.00000
     13     -20.0346      2.00000
     14     -20.0323      2.00000
     15     -20.0316      2.00000
     16     -19.9973      2.00000
     17     -19.7776      2.00000
     18     -19.7490      2.00000
     19     -19.6993      2.00000
     20     -19.6823      2.00000
     21     -19.6023      2.00000
     22     -19.6011      2.00000
     23     -19.5469      2.00000
     24     -19.5449      2.00000
     25     -19.5060      2.00000
     26     -19.5005      2.00000
     27     -19.4685      2.00000
     28     -19.4637      2.00000
     29     -14.4826      2.00000
     30     -14.4654      2.00000
     31     -14.4647      2.00000
     32     -14.4633      2.00000
     33      -9.8358      2.00000
     34      -9.8055      2.00000
     35      -9.7553      2.00000
     36      -9.7145      2.00000
     37      -9.6380      2.00000
     38      -9.6260      2.00000
     39      -9.5852      2.00000
     40      -9.5589      2.00000
     41      -9.3861      2.00000
     42      -9.2990      2.00000
     43      -9.2658      2.00000
     44      -9.2197      2.00000
     45      -8.7158      2.00000
     46      -8.7062      2.00000
     47      -8.5824      2.00000
     48      -8.5761      2.00000
     49      -8.4125      2.00000
     50      -8.3613      2.00000
     51      -8.3048      2.00000
     52      -8.2837      2.00000
     53      -8.2130      2.00000
     54      -8.1352      2.00000
     55      -8.1175      2.00000
     56      -7.9866      2.00000
     57      -7.5363      2.00000
     58      -7.5188      2.00000
     59      -7.4916      2.00000
     60      -7.4684      2.00000
     61      -7.3970      2.00000
     62      -7.3750      2.00000
     63      -7.3623      2.00000
     64      -7.3437      2.00000
     65      -7.0972      2.00000
     66      -7.0900      2.00000
     67      -7.0597      2.00000
     68      -7.0412      2.00000
     69      -6.7523      2.00000
     70      -6.6885      2.00000
     71      -6.6775      2.00000
     72      -6.6442      2.00000
     73      -6.5743      2.00000
     74      -6.5545      2.00000
     75      -6.4767      2.00000
     76      -6.4297      2.00000
     77      -6.3223      2.00000
     78      -6.3090      2.00000
     79      -6.2452      2.00000
     80      -6.2017      2.00000
     81      -5.9881      2.00000
     82      -5.9266      2.00000
     83      -5.8117      2.00000
     84      -5.7791      2.00000
     85      -5.6419      2.00000
     86      -5.6084      2.00000
     87      -5.5736      2.00000
     88      -5.5392      2.00000
     89      -5.5037      2.00000
     90      -5.4848      2.00000
     91      -5.4174      2.00000
     92      -5.3655      2.00000
     93      -5.2258      2.00000
     94      -5.1643      2.00000
     95      -5.1205      2.00000
     96      -5.1071      2.00000
     97      -4.8888      2.00000
     98      -4.8295      2.00000
     99      -4.7757      2.00000
    100      -4.7384      2.00000
    101      -4.6963      2.00000
    102      -4.6688      2.00000
    103      -4.6248      2.00000
    104      -4.6125      2.00000
    105      -4.5831      2.00000
    106      -4.5136      2.00000
    107      -4.4623      2.00000
    108      -4.4258      2.00000
    109      -4.2657      2.00000
    110      -4.2479      2.00000
    111      -4.2404      2.00000
    112      -4.2162      2.00000
    113      -4.1157      2.00000
    114      -4.0407      2.00000
    115      -4.0110      2.00000
    116      -3.8814      2.00000
    117      -3.3345      2.00000
    118      -3.1307      2.00000
    119      -2.9351      2.00000
    120      -2.8804      2.00000
    121      -2.8041      2.00000
    122      -2.7635      2.00000
    123      -2.6219      2.00000
    124      -2.5354      2.00000
    125      -2.4780      2.00000
    126      -2.4230      2.00000
    127      -2.3657      2.00000
    128      -2.3336      2.00000
    129      -2.2973      2.00000
    130      -2.2733      2.00000
    131      -2.2431      2.00000
    132      -2.2125      2.00000
    133      -2.1744      2.00000
    134      -2.1128      2.00000
    135      -2.0779      2.00000
    136      -2.0486      2.00000
    137      -2.0132      2.00000
    138      -1.9907      2.00000
    139      -1.9607      2.00000
    140      -1.9282      2.00000
    141      -1.8611      2.00000
    142      -1.7995      2.00000
    143      -1.7548      2.00000
    144      -1.7390      2.00000
    145      -1.4839      2.00000
    146      -1.4484      2.00000
    147      -1.3485      2.00000
    148      -1.2879      2.00000
    149      -1.2334      2.00000
    150      -1.1726      2.00000
    151      -1.1346      2.00000
    152      -1.1086      2.00000
    153      -0.9558      2.00081
    154      -0.8955      2.01064
    155      -0.8306      2.05779
    156      -0.7752      2.02866
    157       3.5956      0.00000
    158       3.6410      0.00000
    159       3.7018      0.00000
    160       3.7621      0.00000
    161       3.8259      0.00000
    162       3.8756      0.00000
    163       3.9051      0.00000
    164       3.9478      0.00000
    165       4.1303      0.00000
    166       4.2151      0.00000
    167       4.2617      0.00000
    168       4.3310      0.00000
    169       5.0677      0.00000
    170       5.4319      0.00000
    171       5.5031      0.00000
    172       5.7104      0.00000
    173       5.8454      0.00000
    174       5.9902      0.00000
    175       6.0470      0.00000
    176       6.1605      0.00000
    177       6.3414      0.00000
    178       6.3945      0.00000
    179       6.4547      0.00000
    180       6.6026      0.00000
    181       7.0571      0.00000
    182       7.1060      0.00000
    183       7.2624      0.00000
    184       7.3366      0.00000
    185       7.6649      0.00000
    186       7.7544      0.00000
    187       7.8517      0.00000
    188       7.9470      0.00000
    189       8.0360      0.00000
    190       8.0680      0.00000
    191       8.1394      0.00000
    192       8.2168      0.00000
    193       8.3384      0.00000
    194       8.3668      0.00000
    195       8.4247      0.00000
    196       8.4720      0.00000
    197       8.6132      0.00000
    198       8.6612      0.00000
    199       8.8222      0.00000
    200       8.9403      0.00000
    201       9.0526      0.00000
    202       9.1129      0.00000
    203       9.1695      0.00000
    204       9.2783      0.00000
    205       9.3005      0.00000
    206       9.4142      0.00000
    207       9.5120      0.00000
    208       9.5761      0.00000
    209       9.6624      0.00000
    210       9.7496      0.00000
    211       9.8154      0.00000
    212       9.8984      0.00000
    213       9.9871      0.00000
    214      10.0338      0.00000
    215      10.1087      0.00000
    216      10.1538      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0385      2.00000
      2     -22.0113      2.00000
      3     -21.9323      2.00000
      4     -21.9307      2.00000
      5     -21.9003      2.00000
      6     -21.8934      2.00000
      7     -21.8296      2.00000
      8     -21.8237      2.00000
      9     -21.8066      2.00000
     10     -21.7991      2.00000
     11     -21.7887      2.00000
     12     -21.7738      2.00000
     13     -20.0351      2.00000
     14     -20.0325      2.00000
     15     -20.0314      2.00000
     16     -19.9974      2.00000
     17     -19.8125      2.00000
     18     -19.7777      2.00000
     19     -19.6550      2.00000
     20     -19.6458      2.00000
     21     -19.6371      2.00000
     22     -19.6324      2.00000
     23     -19.5342      2.00000
     24     -19.5309      2.00000
     25     -19.4984      2.00000
     26     -19.4778      2.00000
     27     -19.4728      2.00000
     28     -19.4710      2.00000
     29     -14.4829      2.00000
     30     -14.4664      2.00000
     31     -14.4647      2.00000
     32     -14.4625      2.00000
     33      -9.8449      2.00000
     34      -9.7946      2.00000
     35      -9.7739      2.00000
     36      -9.7060      2.00000
     37      -9.6742      2.00000
     38      -9.6380      2.00000
     39      -9.5727      2.00000
     40      -9.5266      2.00000
     41      -9.4223      2.00000
     42      -9.2921      2.00000
     43      -9.2447      2.00000
     44      -9.2041      2.00000
     45      -8.7066      2.00000
     46      -8.6957      2.00000
     47      -8.5770      2.00000
     48      -8.5727      2.00000
     49      -8.4450      2.00000
     50      -8.4314      2.00000
     51      -8.2698      2.00000
     52      -8.2613      2.00000
     53      -8.2183      2.00000
     54      -8.1853      2.00000
     55      -8.0541      2.00000
     56      -7.9377      2.00000
     57      -7.5530      2.00000
     58      -7.5170      2.00000
     59      -7.4881      2.00000
     60      -7.4598      2.00000
     61      -7.4222      2.00000
     62      -7.3779      2.00000
     63      -7.3570      2.00000
     64      -7.3420      2.00000
     65      -7.1000      2.00000
     66      -7.0886      2.00000
     67      -7.0705      2.00000
     68      -7.0282      2.00000
     69      -6.7311      2.00000
     70      -6.6749      2.00000
     71      -6.6703      2.00000
     72      -6.6218      2.00000
     73      -6.5950      2.00000
     74      -6.5839      2.00000
     75      -6.4894      2.00000
     76      -6.4872      2.00000
     77      -6.3051      2.00000
     78      -6.3007      2.00000
     79      -6.2248      2.00000
     80      -6.2183      2.00000
     81      -6.0023      2.00000
     82      -5.9205      2.00000
     83      -5.7781      2.00000
     84      -5.7520      2.00000
     85      -5.6547      2.00000
     86      -5.5926      2.00000
     87      -5.5797      2.00000
     88      -5.5467      2.00000
     89      -5.5109      2.00000
     90      -5.4605      2.00000
     91      -5.4115      2.00000
     92      -5.3731      2.00000
     93      -5.2148      2.00000
     94      -5.1982      2.00000
     95      -5.1021      2.00000
     96      -5.0980      2.00000
     97      -4.8518      2.00000
     98      -4.8305      2.00000
     99      -4.7710      2.00000
    100      -4.7230      2.00000
    101      -4.6761      2.00000
    102      -4.6623      2.00000
    103      -4.6120      2.00000
    104      -4.5610      2.00000
    105      -4.5475      2.00000
    106      -4.5120      2.00000
    107      -4.4848      2.00000
    108      -4.4488      2.00000
    109      -4.2613      2.00000
    110      -4.2405      2.00000
    111      -4.2060      2.00000
    112      -4.2024      2.00000
    113      -4.1598      2.00000
    114      -4.0602      2.00000
    115      -4.0579      2.00000
    116      -4.0020      2.00000
    117      -3.4911      2.00000
    118      -3.2125      2.00000
    119      -3.0637      2.00000
    120      -2.9915      2.00000
    121      -2.6182      2.00000
    122      -2.6127      2.00000
    123      -2.5431      2.00000
    124      -2.5333      2.00000
    125      -2.4463      2.00000
    126      -2.4228      2.00000
    127      -2.4092      2.00000
    128      -2.3025      2.00000
    129      -2.3016      2.00000
    130      -2.2634      2.00000
    131      -2.2495      2.00000
    132      -2.1936      2.00000
    133      -2.1836      2.00000
    134      -2.1639      2.00000
    135      -2.1168      2.00000
    136      -2.1046      2.00000
    137      -2.0173      2.00000
    138      -2.0166      2.00000
    139      -1.9463      2.00000
    140      -1.9212      2.00000
    141      -1.8352      2.00000
    142      -1.8168      2.00000
    143      -1.7742      2.00000
    144      -1.7219      2.00000
    145      -1.4781      2.00000
    146      -1.4489      2.00000
    147      -1.2760      2.00000
    148      -1.2684      2.00000
    149      -1.1799      2.00000
    150      -1.1460      2.00000
    151      -1.0657      2.00000
    152      -1.0303      2.00001
    153      -1.0088      2.00004
    154      -0.8856      2.01491
    155      -0.8641      2.02835
    156      -0.8247      2.06264
    157       3.5486      0.00000
    158       3.5731      0.00000
    159       3.7213      0.00000
    160       3.7606      0.00000
    161       3.8021      0.00000
    162       3.8601      0.00000
    163       3.9230      0.00000
    164       3.9591      0.00000
    165       4.1970      0.00000
    166       4.2070      0.00000
    167       4.2894      0.00000
    168       4.3671      0.00000
    169       4.9109      0.00000
    170       5.3493      0.00000
    171       5.5842      0.00000
    172       5.7627      0.00000
    173       6.0253      0.00000
    174       6.1452      0.00000
    175       6.1555      0.00000
    176       6.3137      0.00000
    177       6.3341      0.00000
    178       6.4103      0.00000
    179       6.5628      0.00000
    180       6.7011      0.00000
    181       6.9487      0.00000
    182       6.9766      0.00000
    183       7.1229      0.00000
    184       7.1950      0.00000
    185       7.6626      0.00000
    186       7.6800      0.00000
    187       7.8103      0.00000
    188       7.9197      0.00000
    189       7.9290      0.00000
    190       8.0549      0.00000
    191       8.0889      0.00000
    192       8.1276      0.00000
    193       8.2089      0.00000
    194       8.2373      0.00000
    195       8.3898      0.00000
    196       8.4985      0.00000
    197       8.5404      0.00000
    198       8.6565      0.00000
    199       8.8139      0.00000
    200       8.8965      0.00000
    201       8.9016      0.00000
    202       9.0839      0.00000
    203       9.1833      0.00000
    204       9.2069      0.00000
    205       9.2542      0.00000
    206       9.4736      0.00000
    207       9.5541      0.00000
    208       9.6818      0.00000
    209       9.7529      0.00000
    210       9.8050      0.00000
    211       9.8854      0.00000
    212       9.9243      0.00000
    213       9.9920      0.00000
    214      10.0934      0.00000
    215      10.1274      0.00000
    216      10.2173      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0166      2.00000
      2     -21.9934      2.00000
      3     -21.9654      2.00000
      4     -21.9521      2.00000
      5     -21.8778      2.00000
      6     -21.8760      2.00000
      7     -21.8424      2.00000
      8     -21.8353      2.00000
      9     -21.8120      2.00000
     10     -21.8012      2.00000
     11     -21.7851      2.00000
     12     -21.7757      2.00000
     13     -20.0343      2.00000
     14     -20.0325      2.00000
     15     -20.0318      2.00000
     16     -19.9973      2.00000
     17     -19.7776      2.00000
     18     -19.7490      2.00000
     19     -19.6993      2.00000
     20     -19.6823      2.00000
     21     -19.6022      2.00000
     22     -19.6012      2.00000
     23     -19.5471      2.00000
     24     -19.5448      2.00000
     25     -19.5058      2.00000
     26     -19.5006      2.00000
     27     -19.4685      2.00000
     28     -19.4638      2.00000
     29     -14.4826      2.00000
     30     -14.4654      2.00000
     31     -14.4646      2.00000
     32     -14.4633      2.00000
     33      -9.8352      2.00000
     34      -9.8052      2.00000
     35      -9.7560      2.00000
     36      -9.7154      2.00000
     37      -9.6377      2.00000
     38      -9.6263      2.00000
     39      -9.5847      2.00000
     40      -9.5593      2.00000
     41      -9.3849      2.00000
     42      -9.2985      2.00000
     43      -9.2663      2.00000
     44      -9.2203      2.00000
     45      -8.7162      2.00000
     46      -8.7062      2.00000
     47      -8.5818      2.00000
     48      -8.5759      2.00000
     49      -8.4104      2.00000
     50      -8.3668      2.00000
     51      -8.3059      2.00000
     52      -8.2784      2.00000
     53      -8.2116      2.00000
     54      -8.1416      2.00000
     55      -8.1134      2.00000
     56      -7.9868      2.00000
     57      -7.5364      2.00000
     58      -7.5187      2.00000
     59      -7.4919      2.00000
     60      -7.4692      2.00000
     61      -7.3981      2.00000
     62      -7.3739      2.00000
     63      -7.3616      2.00000
     64      -7.3437      2.00000
     65      -7.0916      2.00000
     66      -7.0837      2.00000
     67      -7.0742      2.00000
     68      -7.0379      2.00000
     69      -6.7523      2.00000
     70      -6.6887      2.00000
     71      -6.6774      2.00000
     72      -6.6445      2.00000
     73      -6.5742      2.00000
     74      -6.5543      2.00000
     75      -6.4766      2.00000
     76      -6.4300      2.00000
     77      -6.3226      2.00000
     78      -6.3086      2.00000
     79      -6.2454      2.00000
     80      -6.2016      2.00000
     81      -5.9886      2.00000
     82      -5.9264      2.00000
     83      -5.8111      2.00000
     84      -5.7788      2.00000
     85      -5.6419      2.00000
     86      -5.6092      2.00000
     87      -5.5738      2.00000
     88      -5.5392      2.00000
     89      -5.5032      2.00000
     90      -5.4849      2.00000
     91      -5.4176      2.00000
     92      -5.3653      2.00000
     93      -5.2244      2.00000
     94      -5.1659      2.00000
     95      -5.1213      2.00000
     96      -5.1059      2.00000
     97      -4.8885      2.00000
     98      -4.8294      2.00000
     99      -4.7763      2.00000
    100      -4.7382      2.00000
    101      -4.6962      2.00000
    102      -4.6690      2.00000
    103      -4.6248      2.00000
    104      -4.6126      2.00000
    105      -4.5832      2.00000
    106      -4.5134      2.00000
    107      -4.4624      2.00000
    108      -4.4258      2.00000
    109      -4.2654      2.00000
    110      -4.2479      2.00000
    111      -4.2409      2.00000
    112      -4.2161      2.00000
    113      -4.1157      2.00000
    114      -4.0406      2.00000
    115      -4.0109      2.00000
    116      -3.8814      2.00000
    117      -3.3344      2.00000
    118      -3.1308      2.00000
    119      -2.9349      2.00000
    120      -2.8809      2.00000
    121      -2.8040      2.00000
    122      -2.7635      2.00000
    123      -2.6221      2.00000
    124      -2.5352      2.00000
    125      -2.4780      2.00000
    126      -2.4228      2.00000
    127      -2.3658      2.00000
    128      -2.3336      2.00000
    129      -2.2974      2.00000
    130      -2.2729      2.00000
    131      -2.2432      2.00000
    132      -2.2121      2.00000
    133      -2.1745      2.00000
    134      -2.1128      2.00000
    135      -2.0782      2.00000
    136      -2.0484      2.00000
    137      -2.0129      2.00000
    138      -1.9909      2.00000
    139      -1.9608      2.00000
    140      -1.9285      2.00000
    141      -1.8611      2.00000
    142      -1.8000      2.00000
    143      -1.7542      2.00000
    144      -1.7385      2.00000
    145      -1.4844      2.00000
    146      -1.4494      2.00000
    147      -1.3472      2.00000
    148      -1.2880      2.00000
    149      -1.2333      2.00000
    150      -1.1699      2.00000
    151      -1.1389      2.00000
    152      -1.1078      2.00000
    153      -0.9559      2.00080
    154      -0.8942      2.01115
    155      -0.8309      2.05760
    156      -0.7757      2.03010
    157       3.5957      0.00000
    158       3.6409      0.00000
    159       3.7018      0.00000
    160       3.7620      0.00000
    161       3.8259      0.00000
    162       3.8755      0.00000
    163       3.9049      0.00000
    164       3.9478      0.00000
    165       4.1307      0.00000
    166       4.2146      0.00000
    167       4.2621      0.00000
    168       4.3308      0.00000
    169       5.0677      0.00000
    170       5.4329      0.00000
    171       5.5022      0.00000
    172       5.7113      0.00000
    173       5.8452      0.00000
    174       5.9821      0.00000
    175       6.0475      0.00000
    176       6.1669      0.00000
    177       6.3452      0.00000
    178       6.3929      0.00000
    179       6.4611      0.00000
    180       6.5943      0.00000
    181       7.0514      0.00000
    182       7.1073      0.00000
    183       7.2657      0.00000
    184       7.3403      0.00000
    185       7.6610      0.00000
    186       7.7578      0.00000
    187       7.8467      0.00000
    188       7.9519      0.00000
    189       8.0346      0.00000
    190       8.0687      0.00000
    191       8.1403      0.00000
    192       8.2184      0.00000
    193       8.3295      0.00000
    194       8.3675      0.00000
    195       8.4242      0.00000
    196       8.4771      0.00000
    197       8.6115      0.00000
    198       8.6582      0.00000
    199       8.8268      0.00000
    200       8.9424      0.00000
    201       9.0542      0.00000
    202       9.1117      0.00000
    203       9.1694      0.00000
    204       9.2775      0.00000
    205       9.3025      0.00000
    206       9.4134      0.00000
    207       9.5115      0.00000
    208       9.5726      0.00000
    209       9.6625      0.00000
    210       9.7462      0.00000
    211       9.8169      0.00000
    212       9.9012      0.00000
    213       9.9886      0.00000
    214      10.0341      0.00000
    215      10.1101      0.00000
    216      10.1515      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0167      2.00000
      2     -21.9933      2.00000
      3     -21.9657      2.00000
      4     -21.9520      2.00000
      5     -21.8780      2.00000
      6     -21.8758      2.00000
      7     -21.8426      2.00000
      8     -21.8351      2.00000
      9     -21.8120      2.00000
     10     -21.8012      2.00000
     11     -21.7851      2.00000
     12     -21.7757      2.00000
     13     -20.0343      2.00000
     14     -20.0327      2.00000
     15     -20.0316      2.00000
     16     -19.9972      2.00000
     17     -19.7777      2.00000
     18     -19.7487      2.00000
     19     -19.6996      2.00000
     20     -19.6821      2.00000
     21     -19.6024      2.00000
     22     -19.6012      2.00000
     23     -19.5471      2.00000
     24     -19.5448      2.00000
     25     -19.5059      2.00000
     26     -19.5005      2.00000
     27     -19.4685      2.00000
     28     -19.4637      2.00000
     29     -14.4826      2.00000
     30     -14.4654      2.00000
     31     -14.4646      2.00000
     32     -14.4633      2.00000
     33      -9.8352      2.00000
     34      -9.8054      2.00000
     35      -9.7558      2.00000
     36      -9.7153      2.00000
     37      -9.6384      2.00000
     38      -9.6262      2.00000
     39      -9.5844      2.00000
     40      -9.5592      2.00000
     41      -9.3848      2.00000
     42      -9.2988      2.00000
     43      -9.2658      2.00000
     44      -9.2206      2.00000
     45      -8.7177      2.00000
     46      -8.7044      2.00000
     47      -8.5843      2.00000
     48      -8.5732      2.00000
     49      -8.4140      2.00000
     50      -8.3598      2.00000
     51      -8.3095      2.00000
     52      -8.2789      2.00000
     53      -8.2173      2.00000
     54      -8.1346      2.00000
     55      -8.1133      2.00000
     56      -7.9877      2.00000
     57      -7.5378      2.00000
     58      -7.5190      2.00000
     59      -7.4921      2.00000
     60      -7.4671      2.00000
     61      -7.3983      2.00000
     62      -7.3751      2.00000
     63      -7.3608      2.00000
     64      -7.3431      2.00000
     65      -7.0947      2.00000
     66      -7.0833      2.00000
     67      -7.0753      2.00000
     68      -7.0346      2.00000
     69      -6.7524      2.00000
     70      -6.6883      2.00000
     71      -6.6776      2.00000
     72      -6.6442      2.00000
     73      -6.5742      2.00000
     74      -6.5551      2.00000
     75      -6.4766      2.00000
     76      -6.4293      2.00000
     77      -6.3222      2.00000
     78      -6.3095      2.00000
     79      -6.2449      2.00000
     80      -6.2016      2.00000
     81      -5.9884      2.00000
     82      -5.9265      2.00000
     83      -5.8113      2.00000
     84      -5.7794      2.00000
     85      -5.6419      2.00000
     86      -5.6085      2.00000
     87      -5.5737      2.00000
     88      -5.5394      2.00000
     89      -5.5030      2.00000
     90      -5.4847      2.00000
     91      -5.4170      2.00000
     92      -5.3655      2.00000
     93      -5.2268      2.00000
     94      -5.1664      2.00000
     95      -5.1197      2.00000
     96      -5.1063      2.00000
     97      -4.8878      2.00000
     98      -4.8296      2.00000
     99      -4.7758      2.00000
    100      -4.7381      2.00000
    101      -4.6963      2.00000
    102      -4.6690      2.00000
    103      -4.6248      2.00000
    104      -4.6125      2.00000
    105      -4.5832      2.00000
    106      -4.5135      2.00000
    107      -4.4623      2.00000
    108      -4.4258      2.00000
    109      -4.2656      2.00000
    110      -4.2478      2.00000
    111      -4.2404      2.00000
    112      -4.2163      2.00000
    113      -4.1150      2.00000
    114      -4.0410      2.00000
    115      -4.0114      2.00000
    116      -3.8816      2.00000
    117      -3.3346      2.00000
    118      -3.1307      2.00000
    119      -2.9351      2.00000
    120      -2.8806      2.00000
    121      -2.8039      2.00000
    122      -2.7637      2.00000
    123      -2.6221      2.00000
    124      -2.5355      2.00000
    125      -2.4782      2.00000
    126      -2.4229      2.00000
    127      -2.3656      2.00000
    128      -2.3332      2.00000
    129      -2.2975      2.00000
    130      -2.2730      2.00000
    131      -2.2432      2.00000
    132      -2.2121      2.00000
    133      -2.1742      2.00000
    134      -2.1126      2.00000
    135      -2.0776      2.00000
    136      -2.0486      2.00000
    137      -2.0135      2.00000
    138      -1.9908      2.00000
    139      -1.9605      2.00000
    140      -1.9284      2.00000
    141      -1.8610      2.00000
    142      -1.8000      2.00000
    143      -1.7547      2.00000
    144      -1.7389      2.00000
    145      -1.4833      2.00000
    146      -1.4503      2.00000
    147      -1.3476      2.00000
    148      -1.2896      2.00000
    149      -1.2345      2.00000
    150      -1.1686      2.00000
    151      -1.1372      2.00000
    152      -1.1067      2.00000
    153      -0.9575      2.00074
    154      -0.8919      2.01206
    155      -0.8339      2.05493
    156      -0.7745      2.02639
    157       3.5957      0.00000
    158       3.6409      0.00000
    159       3.7019      0.00000
    160       3.7620      0.00000
    161       3.8259      0.00000
    162       3.8755      0.00000
    163       3.9051      0.00000
    164       3.9476      0.00000
    165       4.1304      0.00000
    166       4.2150      0.00000
    167       4.2621      0.00000
    168       4.3307      0.00000
    169       5.0670      0.00000
    170       5.4335      0.00000
    171       5.5031      0.00000
    172       5.7123      0.00000
    173       5.8446      0.00000
    174       5.9915      0.00000
    175       6.0434      0.00000
    176       6.1565      0.00000
    177       6.3427      0.00000
    178       6.3958      0.00000
    179       6.4582      0.00000
    180       6.6023      0.00000
    181       7.0540      0.00000
    182       7.1053      0.00000
    183       7.2628      0.00000
    184       7.3389      0.00000
    185       7.6580      0.00000
    186       7.7623      0.00000
    187       7.8488      0.00000
    188       7.9481      0.00000
    189       8.0381      0.00000
    190       8.0671      0.00000
    191       8.1387      0.00000
    192       8.2179      0.00000
    193       8.3336      0.00000
    194       8.3690      0.00000
    195       8.4232      0.00000
    196       8.4803      0.00000
    197       8.6047      0.00000
    198       8.6659      0.00000
    199       8.8254      0.00000
    200       8.9429      0.00000
    201       9.0471      0.00000
    202       9.1131      0.00000
    203       9.1682      0.00000
    204       9.2773      0.00000
    205       9.3038      0.00000
    206       9.4129      0.00000
    207       9.5147      0.00000
    208       9.5741      0.00000
    209       9.6597      0.00000
    210       9.7461      0.00000
    211       9.8158      0.00000
    212       9.8991      0.00000
    213       9.9855      0.00000
    214      10.0342      0.00000
    215      10.1110      0.00000
    216      10.1545      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.559   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.574   0.083   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.584   0.083   0.000   0.666
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.588   0.082   0.000   0.670
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.217   2.756   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.643   0.000   3.875
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.950 131.261  39.663 249.874

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.55: real time    7.55
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.74925 -2965.50436 -3818.35091    -0.44619     0.07187     1.34294
  Hartree  3196.34953  3660.51294  3275.32236    -0.17477     0.05899     0.09305
  E(xc)   -1437.39600 -1434.99527 -1436.87098    -0.00037     0.00013     0.00121
  Local   -3194.11078 -4499.05914 -3310.35195     0.56563    -0.14440    -1.09049
  n-local  -948.29678  -979.40936  -965.27309     0.00855     0.00060    -0.02562
  augment   313.68741   319.29643   317.86248     0.00074     0.00013    -0.00444
  Kinetic  5261.12503  5254.19541  5293.31927     0.02118     0.00233    -0.15666
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.80292     0.23039     0.85091    -0.02523    -0.01036     0.15999
  in kB       1.68347     0.48306     1.78410    -0.05290    -0.02173     0.33544
  external pressure =        1.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.909E+02 -.114E+03   -.882E+02 0.131E+03 0.128E+03   -.119E+02 -.398E+02 -.145E+02   -.426E-03 0.333E-03 0.167E-02
   -.100E+03 0.910E+02 -.114E+03   0.884E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.918E-04 0.125E-03 -.888E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.104E-03 -.256E-03 0.330E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.499E-04 -.329E-03 -.972E-03
   0.835E+02 -.986E+02 -.105E+03   -.123E+03 0.911E+02 0.117E+03   0.392E+02 0.746E+01 -.117E+02   0.115E-02 0.109E-03 0.625E-03
   -.834E+02 0.987E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.130E-03 -.731E-05 -.721E-03
   0.833E+02 0.986E+02 -.105E+03   -.122E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.760E-03 0.164E-03 0.650E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.292E-03 -.223E-03 -.113E-02
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.222E-03 -.181E-03 0.835E-03
   0.757E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.244E-03 0.123E-03 -.429E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.157E-04 -.108E-03 0.357E-03
   0.759E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.199E-03 -.651E-03 -.137E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.113E-03 -.635E-04 0.689E-03
   0.641E+02 0.752E+02 0.128E+03   -.471E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.253E-03 0.429E-04 -.433E-05
   -.642E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.139E-03 0.236E-03 0.403E-03
   0.641E+02 -.752E+02 0.127E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.213E-03 0.591E-03 -.212E-02
   -.821E+02 -.160E+03 -.484E+01   0.914E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.820E-03 -.138E-04 0.692E-03
   0.819E+02 0.160E+03 -.485E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.658E-04 0.230E-03 -.773E-03
   -.818E+02 0.160E+03 -.484E+01   0.911E+02 -.183E+03 -.287E+02   -.932E+01 0.228E+02 0.335E+02   0.978E-03 0.316E-03 0.718E-03
   0.820E+02 -.160E+03 -.483E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.922E-04 -.251E-04 -.676E-03
   0.983E+01 -.161E+03 0.411E+01   -.197E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.339E+02   -.827E-03 -.175E-03 -.436E-03
   -.998E+01 0.161E+03 0.414E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.338E+02   -.258E-03 0.192E-03 0.254E-03
   0.100E+02 0.161E+03 0.416E+01   -.199E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   0.543E-03 0.133E-03 0.324E-03
   -.994E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   0.163E-03 -.121E-03 -.960E-04
   -.588E+02 0.812E+02 0.411E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.494E+01 0.395E+01   0.187E-03 0.221E-03 0.721E-03
   0.587E+02 -.811E+02 0.410E+02   -.631E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.900E-04 -.243E-04 -.480E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.297E-03 -.163E-04 0.178E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.159E-04 -.218E-03 -.728E-03
   0.425E+02 0.387E+02 -.921E+02   -.455E+02 -.422E+02 0.984E+02   0.300E+01 0.343E+01 -.637E+01   0.179E-04 -.171E-03 0.624E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.106E-03 0.948E-04 -.208E-03
   0.425E+02 -.387E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.103E-03 0.948E-05 0.227E-03
   -.424E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.474E-04 -.648E-05 -.580E-03
   -.272E+02 0.110E+03 -.468E+01   0.275E+02 -.118E+03 0.453E+01   -.289E+00 0.777E+01 0.151E+00   -.705E-03 0.241E-05 0.138E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   -.566E-04 0.470E-04 -.163E-03
   -.270E+02 -.110E+03 -.467E+01   0.273E+02 0.118E+03 0.453E+01   -.289E+00 -.777E+01 0.151E+00   0.435E-03 0.117E-03 0.498E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   0.387E-04 -.362E-05 -.296E-03
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.316E-04 0.462E-04 0.162E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.177E-04 -.379E-04 -.111E-03
   -.327E+02 -.361E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.863E-05 0.158E-04 0.235E-04
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.715E-04 -.226E-04 -.180E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.504E+02   0.222E+01 0.247E+01 -.466E+01   0.448E-04 -.952E-04 0.209E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.112E-05 0.904E-05 -.149E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.753E-04 -.235E-04 0.805E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.135E-04 0.240E-04 -.134E-03
   -.712E+01 0.548E+02 -.744E+00   0.743E+01 -.604E+02 0.646E+00   -.312E+00 0.569E+01 0.946E-01   -.204E-03 0.694E-04 0.484E-04
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   -.995E-05 -.107E-04 -.349E-04
   -.708E+01 -.548E+02 -.744E+00   0.739E+01 0.605E+02 0.646E+00   -.312E+00 -.569E+01 0.945E-01   0.180E-03 -.557E-04 0.105E-03
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   0.976E-05 0.101E-04 -.560E-04
   -.113E+02 -.279E+02 0.234E+02   0.118E+02 0.338E+02 -.260E+02   -.456E+00 -.595E+01 0.258E+01   0.870E-03 0.379E-04 0.919E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.102E-05 0.157E-06 -.130E-03
   -.118E+02 0.278E+02 0.234E+02   0.123E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.102E-03 -.644E-04 0.982E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.246E-04 0.161E-04 -.950E-04
   0.403E+01 0.244E+02 0.305E+02   -.332E+01 -.291E+02 -.354E+02   -.674E+00 0.466E+01 0.481E+01   0.965E-03 0.773E-05 0.482E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.821E-05 -.117E-04 -.131E-03
   0.359E+01 -.243E+02 0.305E+02   -.287E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.124E-03 -.282E-04 0.117E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.185E-04 -.127E-04 -.107E-03
   -.390E+02 0.902E+00 -.195E+02   0.439E+02 -.194E+01 0.243E+02   -.478E+01 0.102E+01 -.468E+01   0.676E-03 0.101E-03 -.355E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.116E-04 0.926E-05 -.302E-04
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.118E-03 -.555E-04 0.235E-04
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.264E-04 -.800E-05 0.185E-04
   0.219E+02 -.365E+02 -.286E+02   -.228E+02 0.427E+02 0.320E+02   0.832E+00 -.615E+01 -.346E+01   -.187E-03 0.422E-03 0.143E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.421E-04 -.300E-04 0.519E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.457E-04 -.782E-04 -.524E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.190E-04 0.336E-04 0.341E-04
   0.157E+02 0.322E+02 -.305E+02   -.152E+02 -.375E+02 0.351E+02   -.435E+00 0.528E+01 -.467E+01   -.852E-05 -.407E-03 0.522E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.299E-04 0.320E-04 0.847E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.702E-04 0.307E-04 -.619E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.300E-04 -.529E-04 0.694E-04
   -.501E+02 0.184E+00 0.457E+02   0.548E+02 0.297E+00 -.487E+02   -.505E+01 -.466E+00 0.291E+01   0.110E-01 0.202E-03 0.695E-03
   0.511E+02 -.347E+00 0.463E+02   -.561E+02 -.113E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.153E-03 -.325E-04 -.462E-03
   -.511E+02 -.347E+00 0.463E+02   0.561E+02 -.113E+00 -.493E+02   -.495E+01 0.465E+00 0.294E+01   -.482E-03 -.221E-03 0.354E-03
   0.511E+02 0.347E+00 0.463E+02   -.560E+02 0.113E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.197E-03 -.191E-04 -.298E-03
   0.139E+03 0.200E+02 0.482E+01   -.166E+03 -.249E+02 -.206E+02   0.274E+02 0.496E+01 0.157E+02   -.294E-02 0.266E-02 -.140E-02
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.113E-03 -.113E-03 -.518E-04
   0.140E+03 -.201E+02 0.403E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.291E-03 -.862E-04 0.719E-04
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.102E-03 -.183E-04 -.791E-04
   -.311E+02 0.555E+01 -.109E+01   0.305E+02 -.569E+01 0.968E+00   0.642E+00 0.146E+00 0.117E+00   -.115E-02 0.390E-03 0.203E-02
   0.309E+02 -.555E+01 -.117E+01   -.303E+02 0.569E+01 0.106E+01   -.637E+00 -.143E+00 0.114E+00   -.622E-03 0.882E-04 -.226E-02
   -.309E+02 -.555E+01 -.112E+01   0.303E+02 0.569E+01 0.100E+01   0.642E+00 -.146E+00 0.117E+00   0.103E-02 0.872E-04 0.102E-02
   0.310E+02 0.555E+01 -.108E+01   -.304E+02 -.570E+01 0.961E+00   -.643E+00 0.144E+00 0.115E+00   0.356E-03 0.161E-03 -.140E-02
 -----------------------------------------------------------------------------------------------
   0.168E+00 -.783E-02 -.870E+02   -.195E-12 -.402E-12 0.243E-13   -.179E+00 0.422E-02 0.869E+02   0.659E-02 0.346E-02 -.238E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.006329      0.000015      0.000051
      5.85174      4.41008      7.77832         0.008202     -0.000939      0.002826
      7.23227      0.58482      2.05292        -0.008362     -0.000334      0.002701
      1.49040      7.06570      7.77832         0.008413      0.000547      0.002317
      1.17849      1.78907      2.03720        -0.004810      0.005870      0.001087
      7.54419      5.86146      7.76259         0.001765     -0.006376      0.002657
      5.53982      2.03619      2.03720        -0.001840     -0.006426      0.003240
      3.18285      5.61433      7.76259         0.002422      0.006410      0.001810
      3.88750      5.58035      0.47905        -0.001717      0.001260     -0.001428
      4.83517      2.07017      6.20445         0.001349     -0.001036     -0.001361
      8.24884      5.89543      0.47905        -0.001077     -0.001261     -0.000651
      0.47384      1.75509      6.20445         0.000929     -0.000212     -0.002035
      2.19921      7.04183      0.44383         0.002995     -0.000374     -0.000880
      6.52346      0.60869      6.16923        -0.002997      0.000280     -0.000902
      6.56055      4.43396      0.44383         0.002991      0.000415     -0.000248
      2.16213      3.21657      6.16923        -0.001625     -0.003058      0.003003
      4.95944      4.93485      3.06032         0.002317     -0.004713     -0.005271
      3.76324      2.71567      8.78572        -0.001793      0.004585     -0.006159
      0.59810      6.54093      3.06032        -0.000216      0.001811     -0.006146
      8.12457      1.10959      8.78572        -0.002001     -0.004558     -0.005924
      4.40000      4.87738      5.22096         0.000086     -0.006371      0.001985
      4.32268      2.77314     10.94636         0.000153      0.006252      0.002623
      0.03866      6.59841      5.22096         0.000018      0.007402      0.002516
      8.68401      1.05212     10.94636         0.000211     -0.006293      0.001822
      2.37244      2.12406      1.73943         0.015218     -0.015399     -0.013688
      6.35023      5.52646      7.46483        -0.013997      0.016229     -0.013490
      6.73378      1.70120      1.73943         0.014773      0.016255     -0.013800
      1.98889      5.94933      7.46483        -0.014562     -0.015911     -0.013914
      2.81168      6.04831      0.95156        -0.005365     -0.007140      0.013204
      5.91099      1.60222      6.67695         0.005431      0.007171      0.013056
      7.17302      5.42748      0.95156        -0.005442      0.006977      0.012948
      1.54966      2.22304      6.67695         0.007983     -0.005838      0.014627
      4.70718      4.30298      4.13649        -0.001201      0.015299      0.004997
      4.01549      3.34754      9.86189         0.000813     -0.014665      0.005027
      0.34584      7.17281      4.13649        -0.001182     -0.014833      0.006289
      8.37683      0.47772      9.86189         0.000830      0.014710      0.005062
      2.98832      1.39735      1.17067        -0.000880      0.001835      0.001183
      5.73435      6.25318      6.89606         0.000969     -0.002111      0.001034
      7.34966      2.42791      1.17067        -0.001010     -0.002213      0.001028
      1.37301      5.22261      6.89606         0.001015      0.002083      0.001093
      2.37727      5.57205      1.85315         0.000390      0.001176     -0.000602
      6.34540      2.07847      7.57855        -0.000219     -0.001142     -0.000460
      6.73861      5.90374      1.85315         0.000359     -0.001101     -0.000561
      1.98406      1.74679      7.57855        -0.000584      0.000801     -0.000199
      4.76269      3.19589      4.11436        -0.000110      0.000659     -0.001225
      3.95998      4.45464      9.83976         0.000231     -0.000957     -0.001259
      0.40136      0.62937      4.11436         0.000046     -0.000862     -0.001250
      8.32132      7.02115      9.83976         0.000242      0.000964     -0.001285
      0.71609      4.85159      3.46300         0.037381      0.018631     -0.002225
      8.00658      2.79893      9.18840         0.000848     -0.002493      0.001353
      5.07743      6.62420      3.46300        -0.000714     -0.002216      0.001351
      3.64524      1.02633      9.18840         0.000739      0.002478      0.001349
      0.74117      3.15247      3.13074         0.035131     -0.005856     -0.000023
      7.98150      4.49805      8.85614         0.002923     -0.007582      0.007837
      5.10251      0.67279      3.13074        -0.002787     -0.007596      0.007758
      3.62016      6.97773      8.85614         0.002805      0.007521      0.007751
      1.38574      3.72703      4.60455         0.122429     -0.017594      0.089242
      7.33694      3.92350     10.32994         0.002796     -0.002714     -0.007038
      5.74708      0.09823      4.60455        -0.002634     -0.002678     -0.006852
      2.97560      7.55229     10.32994         0.002781      0.002726     -0.007033
      7.95018      4.68042      4.99747         0.017899      0.000376     -0.004313
      0.77249      2.97011     10.72287        -0.003634      0.003881     -0.001638
      3.58884      6.79537      4.99747         0.003687      0.003978     -0.001511
      5.13383      0.85515     10.72287        -0.003581     -0.003864     -0.001627
      8.13240      3.03149      5.17369         0.009589      0.005611     -0.004025
      0.59027      4.61903     10.89909         0.000670     -0.006853     -0.003948
      3.77106      0.79377      5.17369        -0.000600     -0.006768     -0.003745
      4.95161      6.85675     10.89909         0.000690      0.006834     -0.003916
      0.63840      3.88174      3.88237        -0.350452      0.014664     -0.025369
      8.09177      3.76879      9.60776        -0.009277      0.005378     -0.001320
      4.99224      7.59405      3.88237         0.009270      0.005249     -0.001582
      3.73043      0.05648      9.60776        -0.009335     -0.005313     -0.001160
      8.04581      3.79255      4.47702         0.120434     -0.004818     -0.058051
      0.67686      3.85797     10.20242         0.010671      0.004220      0.003651
      3.68447      0.03271      4.47702        -0.010610      0.004143      0.003564
      5.03820      7.61781     10.20242         0.010740     -0.004162      0.003203
      4.72373      3.82033      1.26521         0.000542      0.000458     -0.002304
      3.99894      3.83020      6.99060        -0.001636     -0.001083     -0.001173
      0.36239      0.00493      1.26521         0.000601     -0.000459     -0.002089
      8.36028      7.64559      6.99060        -0.000198      0.001020     -0.001563
 -----------------------------------------------------------------------------------
    total drift:                               -0.003879     -0.000144     -0.157263


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62064605 eV

  energy  without entropy=     -482.63771170  energy(sigma->0) =     -482.62633460

 d Force =-0.7771325E-03[-0.266E-02, 0.110E-02]  d Energy =-0.7900337E-03 0.129E-04
 d Force = 0.6809595E+00[ 0.675E+00, 0.687E+00]  d Ewald  = 0.6809465E+00 0.130E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  58/ 66
  Displacement:        1/  2
  Total:             115/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.01
    GENKIN:  cpu time    0.03: real time    0.02
    ORTHCH:  cpu time    0.91: real time    0.91
     LOOP+:  cpu time   39.90: real time   40.69


----------------------------------------- Iteration  117(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.01
     EDDAV:  cpu time    4.76: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.86: real time    4.87

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.5971875E-04  (-0.6243655E-01)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5879372 magnetization 

 Broyden mixing:
  rms(total) = 0.20316E-01    rms(broyden)= 0.20248E-01
  rms(prec ) = 0.22397E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.68094029
  -Hartree energ DENC   =    -10132.87796347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34292110
  PAW double counting   =     28139.25959370   -28900.39924194
  entropy T*S    EENTRO =         0.01727586
  eigenvalues    EBANDS =     -2544.67142880
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62058536 eV

  energy without entropy =     -482.63786122  energy(sigma->0) =     -482.62634398


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  117(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.41: real time    5.41
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.49: real time    5.50

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.7750744E-05  (-0.4143063E-03)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5875575 magnetization 

 Broyden mixing:
  rms(total) = 0.10938E-01    rms(broyden)= 0.10931E-01
  rms(prec ) = 0.12078E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7779
  1.7779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.68094029
  -Hartree energ DENC   =    -10132.93780198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34539448
  PAW double counting   =     28141.76266587   -28902.90278970
  entropy T*S    EENTRO =         0.01739822
  eigenvalues    EBANDS =     -2544.61370267
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62057761 eV

  energy without entropy =     -482.63797582  energy(sigma->0) =     -482.62637701


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  117(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.41: real time    5.41
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.49: real time    5.50

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.8013491E-04  (-0.4561986E-04)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5873816 magnetization 

 Broyden mixing:
  rms(total) = 0.29818E-02    rms(broyden)= 0.29800E-02
  rms(prec ) = 0.33767E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5428
  1.0106  2.0750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.68094029
  -Hartree energ DENC   =    -10132.92919292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34444263
  PAW double counting   =     28143.63486633   -28904.77184070
  entropy T*S    EENTRO =         0.01748396
  eigenvalues    EBANDS =     -2544.62451494
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62049747 eV

  energy without entropy =     -482.63798143  energy(sigma->0) =     -482.62632546


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  117(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.47: real time    5.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.55: real time    5.56

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.1210378E-05  (-0.7241753E-05)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5874825 magnetization 

 Broyden mixing:
  rms(total) = 0.15699E-02    rms(broyden)= 0.15697E-02
  rms(prec ) = 0.16852E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5180
  2.3042  1.1249  1.1249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.68094029
  -Hartree energ DENC   =    -10132.88604830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34217416
  PAW double counting   =     28144.06821443   -28905.20714981
  entropy T*S    EENTRO =         0.01744325
  eigenvalues    EBANDS =     -2544.66338818
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62049626 eV

  energy without entropy =     -482.63793951  energy(sigma->0) =     -482.62631068


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  117(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.54: real time    5.55
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.62: real time    5.63

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) :-0.7715566E-06  (-0.1012856E-05)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5874716 magnetization 

 Broyden mixing:
  rms(total) = 0.52092E-03    rms(broyden)= 0.52069E-03
  rms(prec ) = 0.58997E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4802
  2.3412  0.9672  1.3061  1.3061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.68094029
  -Hartree energ DENC   =    -10132.87682464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34176755
  PAW double counting   =     28144.44335995   -28905.58398404
  entropy T*S    EENTRO =         0.01743244
  eigenvalues    EBANDS =     -2544.67050648
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62049703 eV

  energy without entropy =     -482.63792947  energy(sigma->0) =     -482.62630785


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  117(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.89: real time    5.89
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.93: real time    5.95

 eigenvalue-minimisations  :  4872
 total energy-change (2. order) : 0.9502128E-07  (-0.6957011E-07)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5874716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.68094029
  -Hartree energ DENC   =    -10132.87511826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34171946
  PAW double counting   =     28144.53524297   -28905.67627522
  entropy T*S    EENTRO =         0.01743660
  eigenvalues    EBANDS =     -2544.67176067
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62049694 eV

  energy without entropy =     -482.63793354  energy(sigma->0) =     -482.62630914


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8698
   2-  1s   -505.8696
   3-  1s   -505.8693
   4-  1s   -505.8700
   5-  1s   -506.0270
   6-  1s   -506.0274
   7-  1s   -506.0270
   8-  1s   -506.0276
   9-  1s   -506.0321
  10-  1s   -506.0324
  11-  1s   -506.0322
  12-  1s   -506.0336
  13-  1s   -506.1471
  14-  1s   -506.1473
  15-  1s   -506.1472
  16-  1s   -506.1505
  17-  1s   -505.9735
  18-  1s   -505.9745
  19-  1s   -505.9739
  20-  1s   -505.9746
  21-  1s   -505.9157
  22-  1s   -505.9168
  23-  1s   -505.9168
  24-  1s   -505.9170
  25-  1s   -267.2572
  26-  1s   -267.2575
  27-  1s   -267.2573
  28-  1s   -267.2578
  29-  1s   -267.3742
  30-  1s   -267.3744
  31-  1s   -267.3743
  32-  1s   -267.3754
  33-  1s   -267.2745
  34-  1s   -267.2755
  35-  1s   -267.2751
  36-  1s   -267.2756
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3165
  70-  1s   -378.3147
  71-  1s   -378.3144
  72-  1s   -378.3147
  73-  1s   -376.6002
  74-  1s   -376.6145
  75-  1s   -376.6141
  76-  1s   -376.6143
  77-  1s  -9518.5435  2s  -1151.9875  2p   -997.6378  3s   -123.5719  3p    -77.7693
     
  78-  1s  -9518.5443  2s  -1151.9884  2p   -997.6386  3s   -123.5726  3p    -77.7700
     
  79-  1s  -9518.5436  2s  -1151.9877  2p   -997.6379  3s   -123.5720  3p    -77.7694
     
  80-  1s  -9518.5445  2s  -1151.9885  2p   -997.6388  3s   -123.5728  3p    -77.7701
     

 E-fermi :  -0.6832     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0700      2.00000
      2     -22.0265      2.00000
      3     -21.9423      2.00000
      4     -21.9403      2.00000
      5     -21.8687      2.00000
      6     -21.8678      2.00000
      7     -21.8353      2.00000
      8     -21.8232      2.00000
      9     -21.8088      2.00000
     10     -21.7903      2.00000
     11     -21.7846      2.00000
     12     -21.7675      2.00000
     13     -20.0716      2.00000
     14     -20.0392      2.00000
     15     -20.0334      2.00000
     16     -20.0316      2.00000
     17     -19.8467      2.00000
     18     -19.7956      2.00000
     19     -19.6591      2.00000
     20     -19.6547      2.00000
     21     -19.5998      2.00000
     22     -19.5814      2.00000
     23     -19.5563      2.00000
     24     -19.5427      2.00000
     25     -19.5185      2.00000
     26     -19.4686      2.00000
     27     -19.4677      2.00000
     28     -19.4654      2.00000
     29     -14.4691      2.00000
     30     -14.4658      2.00000
     31     -14.4615      2.00000
     32     -14.4461      2.00000
     33      -9.9370      2.00000
     34      -9.8827      2.00000
     35      -9.8642      2.00000
     36      -9.8056      2.00000
     37      -9.7417      2.00000
     38      -9.6713      2.00000
     39      -9.5967      2.00000
     40      -9.5919      2.00000
     41      -9.2696      2.00000
     42      -9.1523      2.00000
     43      -9.1305      2.00000
     44      -9.0398      2.00000
     45      -8.6003      2.00000
     46      -8.5976      2.00000
     47      -8.5925      2.00000
     48      -8.5719      2.00000
     49      -8.5236      2.00000
     50      -8.5205      2.00000
     51      -8.2587      2.00000
     52      -8.2427      2.00000
     53      -8.2289      2.00000
     54      -8.2135      2.00000
     55      -7.8151      2.00000
     56      -7.6467      2.00000
     57      -7.6287      2.00000
     58      -7.6098      2.00000
     59      -7.5392      2.00000
     60      -7.4458      2.00000
     61      -7.4307      2.00000
     62      -7.4214      2.00000
     63      -7.3526      2.00000
     64      -7.3369      2.00000
     65      -7.1636      2.00000
     66      -7.1422      2.00000
     67      -7.1318      2.00000
     68      -7.0518      2.00000
     69      -6.8067      2.00000
     70      -6.7703      2.00000
     71      -6.7393      2.00000
     72      -6.7288      2.00000
     73      -6.6533      2.00000
     74      -6.5493      2.00000
     75      -6.4860      2.00000
     76      -6.3974      2.00000
     77      -6.2660      2.00000
     78      -6.2070      2.00000
     79      -6.1103      2.00000
     80      -6.0832      2.00000
     81      -6.0539      2.00000
     82      -5.9079      2.00000
     83      -5.7576      2.00000
     84      -5.7148      2.00000
     85      -5.6804      2.00000
     86      -5.5969      2.00000
     87      -5.5753      2.00000
     88      -5.5555      2.00000
     89      -5.4955      2.00000
     90      -5.4480      2.00000
     91      -5.4181      2.00000
     92      -5.4027      2.00000
     93      -5.3007      2.00000
     94      -5.2312      2.00000
     95      -5.1424      2.00000
     96      -5.0639      2.00000
     97      -4.9868      2.00000
     98      -4.9593      2.00000
     99      -4.8242      2.00000
    100      -4.7703      2.00000
    101      -4.7553      2.00000
    102      -4.6337      2.00000
    103      -4.5858      2.00000
    104      -4.5693      2.00000
    105      -4.5187      2.00000
    106      -4.4826      2.00000
    107      -4.4399      2.00000
    108      -4.4197      2.00000
    109      -4.2612      2.00000
    110      -4.2437      2.00000
    111      -4.2040      2.00000
    112      -4.1349      2.00000
    113      -4.0987      2.00000
    114      -3.8963      2.00000
    115      -3.7728      2.00000
    116      -3.7679      2.00000
    117      -3.7470      2.00000
    118      -3.3501      2.00000
    119      -2.9822      2.00000
    120      -2.8448      2.00000
    121      -2.8109      2.00000
    122      -2.7223      2.00000
    123      -2.6723      2.00000
    124      -2.6627      2.00000
    125      -2.5906      2.00000
    126      -2.5057      2.00000
    127      -2.4772      2.00000
    128      -2.4446      2.00000
    129      -2.3617      2.00000
    130      -2.3131      2.00000
    131      -2.2927      2.00000
    132      -2.2897      2.00000
    133      -2.2028      2.00000
    134      -2.1683      2.00000
    135      -2.1081      2.00000
    136      -2.0877      2.00000
    137      -2.0763      2.00000
    138      -2.0561      2.00000
    139      -1.8706      2.00000
    140      -1.8648      2.00000
    141      -1.8269      2.00000
    142      -1.6544      2.00000
    143      -1.6420      2.00000
    144      -1.6305      2.00000
    145      -1.3520      2.00000
    146      -1.3067      2.00000
    147      -1.3059      2.00000
    148      -1.2427      2.00000
    149      -1.2394      2.00000
    150      -1.2110      2.00000
    151      -1.1624      2.00000
    152      -1.0553      2.00000
    153      -1.0228      2.00002
    154      -0.8159      2.06814
    155      -0.7469      1.87214
    156      -0.6965      1.22243
    157       3.5926      0.00000
    158       3.6315      0.00000
    159       3.6914      0.00000
    160       3.7626      0.00000
    161       3.7822      0.00000
    162       3.8889      0.00000
    163       4.0241      0.00000
    164       4.0729      0.00000
    165       4.1128      0.00000
    166       4.1260      0.00000
    167       4.2116      0.00000
    168       4.3919      0.00000
    169       4.6189      0.00000
    170       5.1041      0.00000
    171       5.7058      0.00000
    172       5.8631      0.00000
    173       6.0737      0.00000
    174       6.1399      0.00000
    175       6.3228      0.00000
    176       6.4033      0.00000
    177       6.5804      0.00000
    178       6.6002      0.00000
    179       6.7132      0.00000
    180       6.7664      0.00000
    181       6.8754      0.00000
    182       7.1174      0.00000
    183       7.1310      0.00000
    184       7.4157      0.00000
    185       7.4734      0.00000
    186       7.6083      0.00000
    187       7.7313      0.00000
    188       7.7443      0.00000
    189       7.8706      0.00000
    190       7.9216      0.00000
    191       8.0154      0.00000
    192       8.2318      0.00000
    193       8.2335      0.00000
    194       8.2684      0.00000
    195       8.3186      0.00000
    196       8.4372      0.00000
    197       8.5687      0.00000
    198       8.7161      0.00000
    199       8.7385      0.00000
    200       8.7798      0.00000
    201       8.9227      0.00000
    202       9.0837      0.00000
    203       9.2555      0.00000
    204       9.2768      0.00000
    205       9.2792      0.00000
    206       9.3773      0.00000
    207       9.4411      0.00000
    208       9.5946      0.00000
    209       9.7428      0.00000
    210       9.7467      0.00000
    211       9.7576      0.00000
    212       9.9021      0.00000
    213       9.9962      0.00000
    214      10.1723      0.00000
    215      10.1784      0.00000
    216      10.1915      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0438      2.00000
      2     -22.0053      2.00000
      3     -21.9834      2.00000
      4     -21.9609      2.00000
      5     -21.8564      2.00000
      6     -21.8541      2.00000
      7     -21.8364      2.00000
      8     -21.8297      2.00000
      9     -21.8072      2.00000
     10     -21.7999      2.00000
     11     -21.7818      2.00000
     12     -21.7718      2.00000
     13     -20.0713      2.00000
     14     -20.0373      2.00000
     15     -20.0340      2.00000
     16     -20.0326      2.00000
     17     -19.8046      2.00000
     18     -19.7608      2.00000
     19     -19.7135      2.00000
     20     -19.6914      2.00000
     21     -19.5787      2.00000
     22     -19.5609      2.00000
     23     -19.5504      2.00000
     24     -19.5422      2.00000
     25     -19.5155      2.00000
     26     -19.4891      2.00000
     27     -19.4735      2.00000
     28     -19.4720      2.00000
     29     -14.4671      2.00000
     30     -14.4651      2.00000
     31     -14.4632      2.00000
     32     -14.4465      2.00000
     33      -9.9208      2.00000
     34      -9.8910      2.00000
     35      -9.8386      2.00000
     36      -9.8101      2.00000
     37      -9.7193      2.00000
     38      -9.6570      2.00000
     39      -9.6425      2.00000
     40      -9.6182      2.00000
     41      -9.2389      2.00000
     42      -9.1812      2.00000
     43      -9.0579      2.00000
     44      -9.0251      2.00000
     45      -8.6133      2.00000
     46      -8.6042      2.00000
     47      -8.5898      2.00000
     48      -8.5791      2.00000
     49      -8.4777      2.00000
     50      -8.4147      2.00000
     51      -8.2959      2.00000
     52      -8.2560      2.00000
     53      -8.2402      2.00000
     54      -8.1851      2.00000
     55      -8.1092      2.00000
     56      -7.9650      2.00000
     57      -7.5934      2.00000
     58      -7.5299      2.00000
     59      -7.4527      2.00000
     60      -7.4205      2.00000
     61      -7.4184      2.00000
     62      -7.3918      2.00000
     63      -7.3882      2.00000
     64      -7.3554      2.00000
     65      -7.1547      2.00000
     66      -7.1325      2.00000
     67      -7.0835      2.00000
     68      -7.0618      2.00000
     69      -6.7839      2.00000
     70      -6.7302      2.00000
     71      -6.6843      2.00000
     72      -6.6366      2.00000
     73      -6.5886      2.00000
     74      -6.5628      2.00000
     75      -6.4222      2.00000
     76      -6.3955      2.00000
     77      -6.3060      2.00000
     78      -6.2470      2.00000
     79      -6.2128      2.00000
     80      -6.1391      2.00000
     81      -5.9831      2.00000
     82      -5.8490      2.00000
     83      -5.8428      2.00000
     84      -5.7269      2.00000
     85      -5.6891      2.00000
     86      -5.6145      2.00000
     87      -5.5811      2.00000
     88      -5.5561      2.00000
     89      -5.5084      2.00000
     90      -5.4915      2.00000
     91      -5.4285      2.00000
     92      -5.4171      2.00000
     93      -5.1941      2.00000
     94      -5.1592      2.00000
     95      -5.1471      2.00000
     96      -5.0731      2.00000
     97      -4.8653      2.00000
     98      -4.8118      2.00000
     99      -4.7854      2.00000
    100      -4.6905      2.00000
    101      -4.6798      2.00000
    102      -4.6270      2.00000
    103      -4.6244      2.00000
    104      -4.5690      2.00000
    105      -4.5656      2.00000
    106      -4.5122      2.00000
    107      -4.4954      2.00000
    108      -4.4380      2.00000
    109      -4.2512      2.00000
    110      -4.2295      2.00000
    111      -4.1601      2.00000
    112      -4.1433      2.00000
    113      -4.1029      2.00000
    114      -4.0451      2.00000
    115      -4.0241      2.00000
    116      -3.9787      2.00000
    117      -3.6308      2.00000
    118      -3.2888      2.00000
    119      -3.2718      2.00000
    120      -3.1072      2.00000
    121      -2.6446      2.00000
    122      -2.6424      2.00000
    123      -2.5926      2.00000
    124      -2.5399      2.00000
    125      -2.4789      2.00000
    126      -2.4324      2.00000
    127      -2.4002      2.00000
    128      -2.3963      2.00000
    129      -2.3100      2.00000
    130      -2.2706      2.00000
    131      -2.2414      2.00000
    132      -2.2007      2.00000
    133      -2.1938      2.00000
    134      -2.1646      2.00000
    135      -2.1450      2.00000
    136      -2.1202      2.00000
    137      -2.0772      2.00000
    138      -2.0138      2.00000
    139      -1.9758      2.00000
    140      -1.8607      2.00000
    141      -1.8551      2.00000
    142      -1.7266      2.00000
    143      -1.6656      2.00000
    144      -1.6597      2.00000
    145      -1.3639      2.00000
    146      -1.2935      2.00000
    147      -1.2839      2.00000
    148      -1.2706      2.00000
    149      -1.1879      2.00000
    150      -1.1765      2.00000
    151      -1.0889      2.00000
    152      -1.0398      2.00001
    153      -0.9900      2.00013
    154      -0.9051      2.00739
    155      -0.8499      2.04005
    156      -0.8202      2.06559
    157       3.6025      0.00000
    158       3.6733      0.00000
    159       3.7483      0.00000
    160       3.8150      0.00000
    161       3.8478      0.00000
    162       3.8712      0.00000
    163       3.9506      0.00000
    164       3.9859      0.00000
    165       4.0917      0.00000
    166       4.1527      0.00000
    167       4.2196      0.00000
    168       4.3336      0.00000
    169       4.8233      0.00000
    170       5.2881      0.00000
    171       5.2961      0.00000
    172       5.6517      0.00000
    173       6.0294      0.00000
    174       6.0940      0.00000
    175       6.2683      0.00000
    176       6.3076      0.00000
    177       6.5858      0.00000
    178       6.6053      0.00000
    179       6.7471      0.00000
    180       6.8528      0.00000
    181       6.9316      0.00000
    182       7.0521      0.00000
    183       7.1465      0.00000
    184       7.2975      0.00000
    185       7.4485      0.00000
    186       7.5876      0.00000
    187       7.6292      0.00000
    188       7.8734      0.00000
    189       7.9696      0.00000
    190       7.9965      0.00000
    191       8.1641      0.00000
    192       8.2024      0.00000
    193       8.3478      0.00000
    194       8.4217      0.00000
    195       8.4667      0.00000
    196       8.5342      0.00000
    197       8.6376      0.00000
    198       8.7068      0.00000
    199       8.7939      0.00000
    200       8.9010      0.00000
    201       8.9992      0.00000
    202       9.1241      0.00000
    203       9.1604      0.00000
    204       9.2224      0.00000
    205       9.2450      0.00000
    206       9.2980      0.00000
    207       9.3252      0.00000
    208       9.5392      0.00000
    209       9.6532      0.00000
    210       9.7162      0.00000
    211       9.9632      0.00000
    212      10.0195      0.00000
    213      10.0660      0.00000
    214      10.0998      0.00000
    215      10.1387      0.00000
    216      10.1589      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0394      2.00000
      2     -22.0123      2.00000
      3     -21.9333      2.00000
      4     -21.9316      2.00000
      5     -21.9006      2.00000
      6     -21.8939      2.00000
      7     -21.8299      2.00000
      8     -21.8239      2.00000
      9     -21.8069      2.00000
     10     -21.7995      2.00000
     11     -21.7891      2.00000
     12     -21.7742      2.00000
     13     -20.0701      2.00000
     14     -20.0357      2.00000
     15     -20.0324      2.00000
     16     -20.0321      2.00000
     17     -19.8137      2.00000
     18     -19.7787      2.00000
     19     -19.6558      2.00000
     20     -19.6469      2.00000
     21     -19.6379      2.00000
     22     -19.6331      2.00000
     23     -19.5346      2.00000
     24     -19.5314      2.00000
     25     -19.4989      2.00000
     26     -19.4784      2.00000
     27     -19.4734      2.00000
     28     -19.4714      2.00000
     29     -14.4671      2.00000
     30     -14.4651      2.00000
     31     -14.4631      2.00000
     32     -14.4465      2.00000
     33      -9.8448      2.00000
     34      -9.7943      2.00000
     35      -9.7741      2.00000
     36      -9.7066      2.00000
     37      -9.6741      2.00000
     38      -9.6385      2.00000
     39      -9.5737      2.00000
     40      -9.5265      2.00000
     41      -9.4211      2.00000
     42      -9.2927      2.00000
     43      -9.2446      2.00000
     44      -9.2048      2.00000
     45      -8.7084      2.00000
     46      -8.6979      2.00000
     47      -8.5799      2.00000
     48      -8.5755      2.00000
     49      -8.4454      2.00000
     50      -8.4273      2.00000
     51      -8.2607      2.00000
     52      -8.2521      2.00000
     53      -8.2095      2.00000
     54      -8.1797      2.00000
     55      -8.0524      2.00000
     56      -7.9383      2.00000
     57      -7.5547      2.00000
     58      -7.5197      2.00000
     59      -7.4905      2.00000
     60      -7.4647      2.00000
     61      -7.4240      2.00000
     62      -7.3797      2.00000
     63      -7.3595      2.00000
     64      -7.3435      2.00000
     65      -7.1134      2.00000
     66      -7.1013      2.00000
     67      -7.0796      2.00000
     68      -7.0395      2.00000
     69      -6.7313      2.00000
     70      -6.6752      2.00000
     71      -6.6711      2.00000
     72      -6.6216      2.00000
     73      -6.5957      2.00000
     74      -6.5835      2.00000
     75      -6.4887      2.00000
     76      -6.4866      2.00000
     77      -6.3050      2.00000
     78      -6.3005      2.00000
     79      -6.2252      2.00000
     80      -6.2185      2.00000
     81      -6.0022      2.00000
     82      -5.9199      2.00000
     83      -5.7782      2.00000
     84      -5.7503      2.00000
     85      -5.6535      2.00000
     86      -5.5928      2.00000
     87      -5.5796      2.00000
     88      -5.5473      2.00000
     89      -5.5111      2.00000
     90      -5.4598      2.00000
     91      -5.4115      2.00000
     92      -5.3730      2.00000
     93      -5.2109      2.00000
     94      -5.1933      2.00000
     95      -5.0994      2.00000
     96      -5.0953      2.00000
     97      -4.8523      2.00000
     98      -4.8304      2.00000
     99      -4.7714      2.00000
    100      -4.7238      2.00000
    101      -4.6766      2.00000
    102      -4.6633      2.00000
    103      -4.6128      2.00000
    104      -4.5619      2.00000
    105      -4.5485      2.00000
    106      -4.5130      2.00000
    107      -4.4857      2.00000
    108      -4.4496      2.00000
    109      -4.2623      2.00000
    110      -4.2411      2.00000
    111      -4.2064      2.00000
    112      -4.2028      2.00000
    113      -4.1602      2.00000
    114      -4.0607      2.00000
    115      -4.0588      2.00000
    116      -4.0027      2.00000
    117      -3.4907      2.00000
    118      -3.2130      2.00000
    119      -3.0638      2.00000
    120      -2.9922      2.00000
    121      -2.6190      2.00000
    122      -2.6130      2.00000
    123      -2.5439      2.00000
    124      -2.5343      2.00000
    125      -2.4470      2.00000
    126      -2.4233      2.00000
    127      -2.4095      2.00000
    128      -2.3030      2.00000
    129      -2.3023      2.00000
    130      -2.2639      2.00000
    131      -2.2500      2.00000
    132      -2.1940      2.00000
    133      -2.1840      2.00000
    134      -2.1648      2.00000
    135      -2.1172      2.00000
    136      -2.1052      2.00000
    137      -2.0176      2.00000
    138      -2.0170      2.00000
    139      -1.9465      2.00000
    140      -1.9218      2.00000
    141      -1.8360      2.00000
    142      -1.8183      2.00000
    143      -1.7749      2.00000
    144      -1.7217      2.00000
    145      -1.4752      2.00000
    146      -1.4468      2.00000
    147      -1.2749      2.00000
    148      -1.2658      2.00000
    149      -1.1788      2.00000
    150      -1.1420      2.00000
    151      -1.0629      2.00000
    152      -1.0271      2.00001
    153      -1.0059      2.00005
    154      -0.8845      2.01531
    155      -0.8620      2.02983
    156      -0.8219      2.06446
    157       3.5483      0.00000
    158       3.5728      0.00000
    159       3.7213      0.00000
    160       3.7603      0.00000
    161       3.8018      0.00000
    162       3.8602      0.00000
    163       3.9229      0.00000
    164       3.9592      0.00000
    165       4.1971      0.00000
    166       4.2068      0.00000
    167       4.2895      0.00000
    168       4.3675      0.00000
    169       4.9100      0.00000
    170       5.3502      0.00000
    171       5.5827      0.00000
    172       5.7713      0.00000
    173       6.0304      0.00000
    174       6.1465      0.00000
    175       6.1568      0.00000
    176       6.3222      0.00000
    177       6.3409      0.00000
    178       6.4106      0.00000
    179       6.5773      0.00000
    180       6.7161      0.00000
    181       6.9500      0.00000
    182       6.9795      0.00000
    183       7.1227      0.00000
    184       7.1971      0.00000
    185       7.6626      0.00000
    186       7.6815      0.00000
    187       7.8096      0.00000
    188       7.9222      0.00000
    189       7.9338      0.00000
    190       8.0579      0.00000
    191       8.0980      0.00000
    192       8.1307      0.00000
    193       8.2229      0.00000
    194       8.2490      0.00000
    195       8.4030      0.00000
    196       8.5090      0.00000
    197       8.5536      0.00000
    198       8.6671      0.00000
    199       8.8155      0.00000
    200       8.8992      0.00000
    201       8.9075      0.00000
    202       9.0750      0.00000
    203       9.1831      0.00000
    204       9.2039      0.00000
    205       9.2517      0.00000
    206       9.4715      0.00000
    207       9.5531      0.00000
    208       9.6819      0.00000
    209       9.7503      0.00000
    210       9.8045      0.00000
    211       9.8829      0.00000
    212       9.9210      0.00000
    213       9.9879      0.00000
    214      10.0891      0.00000
    215      10.1226      0.00000
    216      10.2147      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0175      2.00000
      2     -21.9944      2.00000
      3     -21.9664      2.00000
      4     -21.9531      2.00000
      5     -21.8784      2.00000
      6     -21.8762      2.00000
      7     -21.8431      2.00000
      8     -21.8355      2.00000
      9     -21.8124      2.00000
     10     -21.8015      2.00000
     11     -21.7855      2.00000
     12     -21.7760      2.00000
     13     -20.0699      2.00000
     14     -20.0348      2.00000
     15     -20.0331      2.00000
     16     -20.0319      2.00000
     17     -19.7788      2.00000
     18     -19.7500      2.00000
     19     -19.7003      2.00000
     20     -19.6834      2.00000
     21     -19.6029      2.00000
     22     -19.6017      2.00000
     23     -19.5477      2.00000
     24     -19.5452      2.00000
     25     -19.5064      2.00000
     26     -19.5011      2.00000
     27     -19.4690      2.00000
     28     -19.4643      2.00000
     29     -14.4660      2.00000
     30     -14.4648      2.00000
     31     -14.4639      2.00000
     32     -14.4465      2.00000
     33      -9.8350      2.00000
     34      -9.8053      2.00000
     35      -9.7557      2.00000
     36      -9.7159      2.00000
     37      -9.6381      2.00000
     38      -9.6270      2.00000
     39      -9.5855      2.00000
     40      -9.5590      2.00000
     41      -9.3838      2.00000
     42      -9.2983      2.00000
     43      -9.2664      2.00000
     44      -9.2213      2.00000
     45      -8.7180      2.00000
     46      -8.7085      2.00000
     47      -8.5851      2.00000
     48      -8.5783      2.00000
     49      -8.4099      2.00000
     50      -8.3590      2.00000
     51      -8.3004      2.00000
     52      -8.2706      2.00000
     53      -8.2060      2.00000
     54      -8.1350      2.00000
     55      -8.1108      2.00000
     56      -7.9863      2.00000
     57      -7.5388      2.00000
     58      -7.5205      2.00000
     59      -7.4951      2.00000
     60      -7.4700      2.00000
     61      -7.4003      2.00000
     62      -7.3766      2.00000
     63      -7.3640      2.00000
     64      -7.3474      2.00000
     65      -7.1080      2.00000
     66      -7.0973      2.00000
     67      -7.0768      2.00000
     68      -7.0506      2.00000
     69      -6.7527      2.00000
     70      -6.6886      2.00000
     71      -6.6779      2.00000
     72      -6.6447      2.00000
     73      -6.5745      2.00000
     74      -6.5543      2.00000
     75      -6.4770      2.00000
     76      -6.4295      2.00000
     77      -6.3223      2.00000
     78      -6.3089      2.00000
     79      -6.2454      2.00000
     80      -6.2019      2.00000
     81      -5.9885      2.00000
     82      -5.9264      2.00000
     83      -5.8112      2.00000
     84      -5.7775      2.00000
     85      -5.6409      2.00000
     86      -5.6083      2.00000
     87      -5.5742      2.00000
     88      -5.5398      2.00000
     89      -5.5033      2.00000
     90      -5.4841      2.00000
     91      -5.4165      2.00000
     92      -5.3656      2.00000
     93      -5.2226      2.00000
     94      -5.1603      2.00000
     95      -5.1173      2.00000
     96      -5.1038      2.00000
     97      -4.8884      2.00000
     98      -4.8301      2.00000
     99      -4.7765      2.00000
    100      -4.7390      2.00000
    101      -4.6973      2.00000
    102      -4.6695      2.00000
    103      -4.6257      2.00000
    104      -4.6134      2.00000
    105      -4.5841      2.00000
    106      -4.5144      2.00000
    107      -4.4631      2.00000
    108      -4.4266      2.00000
    109      -4.2665      2.00000
    110      -4.2486      2.00000
    111      -4.2413      2.00000
    112      -4.2173      2.00000
    113      -4.1154      2.00000
    114      -4.0402      2.00000
    115      -4.0114      2.00000
    116      -3.8821      2.00000
    117      -3.3347      2.00000
    118      -3.1312      2.00000
    119      -2.9355      2.00000
    120      -2.8810      2.00000
    121      -2.8046      2.00000
    122      -2.7644      2.00000
    123      -2.6226      2.00000
    124      -2.5363      2.00000
    125      -2.4785      2.00000
    126      -2.4236      2.00000
    127      -2.3662      2.00000
    128      -2.3341      2.00000
    129      -2.2981      2.00000
    130      -2.2734      2.00000
    131      -2.2434      2.00000
    132      -2.2128      2.00000
    133      -2.1746      2.00000
    134      -2.1133      2.00000
    135      -2.0785      2.00000
    136      -2.0493      2.00000
    137      -2.0133      2.00000
    138      -1.9910      2.00000
    139      -1.9621      2.00000
    140      -1.9290      2.00000
    141      -1.8614      2.00000
    142      -1.8008      2.00000
    143      -1.7550      2.00000
    144      -1.7387      2.00000
    145      -1.4822      2.00000
    146      -1.4462      2.00000
    147      -1.3479      2.00000
    148      -1.2859      2.00000
    149      -1.2335      2.00000
    150      -1.1693      2.00000
    151      -1.1340      2.00000
    152      -1.1048      2.00000
    153      -0.9481      2.00116
    154      -0.8913      2.01219
    155      -0.8293      2.05868
    156      -0.7745      2.02727
    157       3.5955      0.00000
    158       3.6405      0.00000
    159       3.7014      0.00000
    160       3.7616      0.00000
    161       3.8257      0.00000
    162       3.8753      0.00000
    163       3.9049      0.00000
    164       3.9477      0.00000
    165       4.1306      0.00000
    166       4.2152      0.00000
    167       4.2619      0.00000
    168       4.3310      0.00000
    169       5.0677      0.00000
    170       5.4365      0.00000
    171       5.5063      0.00000
    172       5.7123      0.00000
    173       5.8497      0.00000
    174       5.9901      0.00000
    175       6.0495      0.00000
    176       6.1661      0.00000
    177       6.3474      0.00000
    178       6.4011      0.00000
    179       6.4629      0.00000
    180       6.6117      0.00000
    181       7.0575      0.00000
    182       7.1074      0.00000
    183       7.2700      0.00000
    184       7.3422      0.00000
    185       7.6657      0.00000
    186       7.7633      0.00000
    187       7.8552      0.00000
    188       7.9552      0.00000
    189       8.0378      0.00000
    190       8.0759      0.00000
    191       8.1411      0.00000
    192       8.2215      0.00000
    193       8.3452      0.00000
    194       8.3726      0.00000
    195       8.4314      0.00000
    196       8.4857      0.00000
    197       8.6172      0.00000
    198       8.6710      0.00000
    199       8.8288      0.00000
    200       8.9478      0.00000
    201       9.0488      0.00000
    202       9.1152      0.00000
    203       9.1655      0.00000
    204       9.2741      0.00000
    205       9.3031      0.00000
    206       9.4126      0.00000
    207       9.5071      0.00000
    208       9.5703      0.00000
    209       9.6626      0.00000
    210       9.7456      0.00000
    211       9.8138      0.00000
    212       9.8991      0.00000
    213       9.9846      0.00000
    214      10.0332      0.00000
    215      10.1072      0.00000
    216      10.1520      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0438      2.00000
      2     -22.0053      2.00000
      3     -21.9834      2.00000
      4     -21.9609      2.00000
      5     -21.8565      2.00000
      6     -21.8539      2.00000
      7     -21.8363      2.00000
      8     -21.8298      2.00000
      9     -21.8072      2.00000
     10     -21.7999      2.00000
     11     -21.7818      2.00000
     12     -21.7718      2.00000
     13     -20.0712      2.00000
     14     -20.0376      2.00000
     15     -20.0340      2.00000
     16     -20.0324      2.00000
     17     -19.8045      2.00000
     18     -19.7608      2.00000
     19     -19.7136      2.00000
     20     -19.6914      2.00000
     21     -19.5787      2.00000
     22     -19.5610      2.00000
     23     -19.5505      2.00000
     24     -19.5420      2.00000
     25     -19.5154      2.00000
     26     -19.4892      2.00000
     27     -19.4735      2.00000
     28     -19.4721      2.00000
     29     -14.4672      2.00000
     30     -14.4651      2.00000
     31     -14.4632      2.00000
     32     -14.4465      2.00000
     33      -9.9209      2.00000
     34      -9.8908      2.00000
     35      -9.8389      2.00000
     36      -9.8100      2.00000
     37      -9.7192      2.00000
     38      -9.6569      2.00000
     39      -9.6425      2.00000
     40      -9.6183      2.00000
     41      -9.2387      2.00000
     42      -9.1814      2.00000
     43      -9.0575      2.00000
     44      -9.0254      2.00000
     45      -8.6136      2.00000
     46      -8.6038      2.00000
     47      -8.5895      2.00000
     48      -8.5794      2.00000
     49      -8.4765      2.00000
     50      -8.4173      2.00000
     51      -8.2978      2.00000
     52      -8.2549      2.00000
     53      -8.2340      2.00000
     54      -8.1881      2.00000
     55      -8.1106      2.00000
     56      -7.9649      2.00000
     57      -7.5939      2.00000
     58      -7.5288      2.00000
     59      -7.4529      2.00000
     60      -7.4210      2.00000
     61      -7.4185      2.00000
     62      -7.3924      2.00000
     63      -7.3875      2.00000
     64      -7.3553      2.00000
     65      -7.1514      2.00000
     66      -7.1355      2.00000
     67      -7.0859      2.00000
     68      -7.0594      2.00000
     69      -6.7837      2.00000
     70      -6.7306      2.00000
     71      -6.6840      2.00000
     72      -6.6363      2.00000
     73      -6.5890      2.00000
     74      -6.5630      2.00000
     75      -6.4221      2.00000
     76      -6.3957      2.00000
     77      -6.3063      2.00000
     78      -6.2468      2.00000
     79      -6.2127      2.00000
     80      -6.1391      2.00000
     81      -5.9831      2.00000
     82      -5.8489      2.00000
     83      -5.8429      2.00000
     84      -5.7267      2.00000
     85      -5.6885      2.00000
     86      -5.6149      2.00000
     87      -5.5816      2.00000
     88      -5.5564      2.00000
     89      -5.5084      2.00000
     90      -5.4912      2.00000
     91      -5.4287      2.00000
     92      -5.4166      2.00000
     93      -5.1936      2.00000
     94      -5.1598      2.00000
     95      -5.1475      2.00000
     96      -5.0724      2.00000
     97      -4.8657      2.00000
     98      -4.8113      2.00000
     99      -4.7858      2.00000
    100      -4.6904      2.00000
    101      -4.6799      2.00000
    102      -4.6271      2.00000
    103      -4.6243      2.00000
    104      -4.5692      2.00000
    105      -4.5657      2.00000
    106      -4.5121      2.00000
    107      -4.4954      2.00000
    108      -4.4381      2.00000
    109      -4.2514      2.00000
    110      -4.2292      2.00000
    111      -4.1596      2.00000
    112      -4.1438      2.00000
    113      -4.1031      2.00000
    114      -4.0451      2.00000
    115      -4.0241      2.00000
    116      -3.9785      2.00000
    117      -3.6307      2.00000
    118      -3.2888      2.00000
    119      -3.2720      2.00000
    120      -3.1072      2.00000
    121      -2.6450      2.00000
    122      -2.6424      2.00000
    123      -2.5922      2.00000
    124      -2.5400      2.00000
    125      -2.4784      2.00000
    126      -2.4322      2.00000
    127      -2.4005      2.00000
    128      -2.3962      2.00000
    129      -2.3100      2.00000
    130      -2.2711      2.00000
    131      -2.2416      2.00000
    132      -2.2005      2.00000
    133      -2.1941      2.00000
    134      -2.1642      2.00000
    135      -2.1449      2.00000
    136      -2.1203      2.00000
    137      -2.0772      2.00000
    138      -2.0137      2.00000
    139      -1.9758      2.00000
    140      -1.8605      2.00000
    141      -1.8551      2.00000
    142      -1.7271      2.00000
    143      -1.6655      2.00000
    144      -1.6595      2.00000
    145      -1.3636      2.00000
    146      -1.2932      2.00000
    147      -1.2837      2.00000
    148      -1.2702      2.00000
    149      -1.1890      2.00000
    150      -1.1777      2.00000
    151      -1.0890      2.00000
    152      -1.0397      2.00001
    153      -0.9888      2.00014
    154      -0.9050      2.00743
    155      -0.8504      2.03959
    156      -0.8202      2.06563
    157       3.6026      0.00000
    158       3.6732      0.00000
    159       3.7482      0.00000
    160       3.8148      0.00000
    161       3.8478      0.00000
    162       3.8713      0.00000
    163       3.9507      0.00000
    164       3.9858      0.00000
    165       4.0918      0.00000
    166       4.1527      0.00000
    167       4.2196      0.00000
    168       4.3336      0.00000
    169       4.8235      0.00000
    170       5.2886      0.00000
    171       5.2949      0.00000
    172       5.6524      0.00000
    173       6.0347      0.00000
    174       6.0916      0.00000
    175       6.2627      0.00000
    176       6.3039      0.00000
    177       6.5872      0.00000
    178       6.6099      0.00000
    179       6.7502      0.00000
    180       6.8542      0.00000
    181       6.9328      0.00000
    182       7.0539      0.00000
    183       7.1389      0.00000
    184       7.2957      0.00000
    185       7.4477      0.00000
    186       7.5865      0.00000
    187       7.6352      0.00000
    188       7.8742      0.00000
    189       7.9664      0.00000
    190       7.9985      0.00000
    191       8.1653      0.00000
    192       8.1977      0.00000
    193       8.3495      0.00000
    194       8.4244      0.00000
    195       8.4674      0.00000
    196       8.5323      0.00000
    197       8.6301      0.00000
    198       8.7016      0.00000
    199       8.7952      0.00000
    200       8.9078      0.00000
    201       9.0047      0.00000
    202       9.1235      0.00000
    203       9.1611      0.00000
    204       9.2240      0.00000
    205       9.2476      0.00000
    206       9.2994      0.00000
    207       9.3215      0.00000
    208       9.5375      0.00000
    209       9.6513      0.00000
    210       9.7142      0.00000
    211       9.9614      0.00000
    212      10.0207      0.00000
    213      10.0669      0.00000
    214      10.1009      0.00000
    215      10.1420      0.00000
    216      10.1580      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0176      2.00000
      2     -21.9942      2.00000
      3     -21.9666      2.00000
      4     -21.9530      2.00000
      5     -21.8782      2.00000
      6     -21.8766      2.00000
      7     -21.8428      2.00000
      8     -21.8357      2.00000
      9     -21.8123      2.00000
     10     -21.8016      2.00000
     11     -21.7854      2.00000
     12     -21.7761      2.00000
     13     -20.0700      2.00000
     14     -20.0350      2.00000
     15     -20.0327      2.00000
     16     -20.0320      2.00000
     17     -19.7788      2.00000
     18     -19.7498      2.00000
     19     -19.7006      2.00000
     20     -19.6832      2.00000
     21     -19.6029      2.00000
     22     -19.6018      2.00000
     23     -19.5476      2.00000
     24     -19.5452      2.00000
     25     -19.5063      2.00000
     26     -19.5011      2.00000
     27     -19.4690      2.00000
     28     -19.4643      2.00000
     29     -14.4660      2.00000
     30     -14.4649      2.00000
     31     -14.4639      2.00000
     32     -14.4465      2.00000
     33      -9.8349      2.00000
     34      -9.8053      2.00000
     35      -9.7558      2.00000
     36      -9.7161      2.00000
     37      -9.6379      2.00000
     38      -9.6268      2.00000
     39      -9.5854      2.00000
     40      -9.5593      2.00000
     41      -9.3837      2.00000
     42      -9.2985      2.00000
     43      -9.2663      2.00000
     44      -9.2212      2.00000
     45      -8.7200      2.00000
     46      -8.7064      2.00000
     47      -8.5867      2.00000
     48      -8.5763      2.00000
     49      -8.4106      2.00000
     50      -8.3589      2.00000
     51      -8.3013      2.00000
     52      -8.2702      2.00000
     53      -8.2079      2.00000
     54      -8.1345      2.00000
     55      -8.1080      2.00000
     56      -7.9870      2.00000
     57      -7.5412      2.00000
     58      -7.5198      2.00000
     59      -7.4940      2.00000
     60      -7.4710      2.00000
     61      -7.4006      2.00000
     62      -7.3764      2.00000
     63      -7.3640      2.00000
     64      -7.3457      2.00000
     65      -7.1006      2.00000
     66      -7.0953      2.00000
     67      -7.0883      2.00000
     68      -7.0489      2.00000
     69      -6.7524      2.00000
     70      -6.6885      2.00000
     71      -6.6778      2.00000
     72      -6.6450      2.00000
     73      -6.5744      2.00000
     74      -6.5547      2.00000
     75      -6.4766      2.00000
     76      -6.4296      2.00000
     77      -6.3225      2.00000
     78      -6.3091      2.00000
     79      -6.2451      2.00000
     80      -6.2019      2.00000
     81      -5.9888      2.00000
     82      -5.9263      2.00000
     83      -5.8105      2.00000
     84      -5.7779      2.00000
     85      -5.6403      2.00000
     86      -5.6085      2.00000
     87      -5.5739      2.00000
     88      -5.5399      2.00000
     89      -5.5029      2.00000
     90      -5.4849      2.00000
     91      -5.4166      2.00000
     92      -5.3654      2.00000
     93      -5.2218      2.00000
     94      -5.1640      2.00000
     95      -5.1179      2.00000
     96      -5.1014      2.00000
     97      -4.8873      2.00000
     98      -4.8303      2.00000
     99      -4.7769      2.00000
    100      -4.7385      2.00000
    101      -4.6970      2.00000
    102      -4.6699      2.00000
    103      -4.6258      2.00000
    104      -4.6134      2.00000
    105      -4.5840      2.00000
    106      -4.5142      2.00000
    107      -4.4632      2.00000
    108      -4.4267      2.00000
    109      -4.2664      2.00000
    110      -4.2488      2.00000
    111      -4.2414      2.00000
    112      -4.2170      2.00000
    113      -4.1146      2.00000
    114      -4.0411      2.00000
    115      -4.0115      2.00000
    116      -3.8822      2.00000
    117      -3.3344      2.00000
    118      -3.1314      2.00000
    119      -2.9356      2.00000
    120      -2.8814      2.00000
    121      -2.8044      2.00000
    122      -2.7646      2.00000
    123      -2.6229      2.00000
    124      -2.5362      2.00000
    125      -2.4787      2.00000
    126      -2.4234      2.00000
    127      -2.3663      2.00000
    128      -2.3340      2.00000
    129      -2.2981      2.00000
    130      -2.2731      2.00000
    131      -2.2437      2.00000
    132      -2.2122      2.00000
    133      -2.1747      2.00000
    134      -2.1130      2.00000
    135      -2.0787      2.00000
    136      -2.0486      2.00000
    137      -2.0134      2.00000
    138      -1.9913      2.00000
    139      -1.9613      2.00000
    140      -1.9289      2.00000
    141      -1.8617      2.00000
    142      -1.8014      2.00000
    143      -1.7551      2.00000
    144      -1.7386      2.00000
    145      -1.4814      2.00000
    146      -1.4482      2.00000
    147      -1.3469      2.00000
    148      -1.2885      2.00000
    149      -1.2338      2.00000
    150      -1.1662      2.00000
    151      -1.1337      2.00000
    152      -1.1011      2.00000
    153      -0.9557      2.00080
    154      -0.8880      2.01367
    155      -0.8300      2.05810
    156      -0.7737      2.02455
    157       3.5955      0.00000
    158       3.6404      0.00000
    159       3.7016      0.00000
    160       3.7616      0.00000
    161       3.8255      0.00000
    162       3.8754      0.00000
    163       3.9048      0.00000
    164       3.9478      0.00000
    165       4.1308      0.00000
    166       4.2145      0.00000
    167       4.2626      0.00000
    168       4.3309      0.00000
    169       5.0680      0.00000
    170       5.4384      0.00000
    171       5.5034      0.00000
    172       5.7132      0.00000
    173       5.8486      0.00000
    174       5.9916      0.00000
    175       6.0463      0.00000
    176       6.1707      0.00000
    177       6.3486      0.00000
    178       6.3988      0.00000
    179       6.4679      0.00000
    180       6.6051      0.00000
    181       7.0546      0.00000
    182       7.1061      0.00000
    183       7.2725      0.00000
    184       7.3437      0.00000
    185       7.6643      0.00000
    186       7.7711      0.00000
    187       7.8548      0.00000
    188       7.9554      0.00000
    189       8.0370      0.00000
    190       8.0706      0.00000
    191       8.1412      0.00000
    192       8.2246      0.00000
    193       8.3418      0.00000
    194       8.3724      0.00000
    195       8.4318      0.00000
    196       8.4888      0.00000
    197       8.6127      0.00000
    198       8.6704      0.00000
    199       8.8317      0.00000
    200       8.9475      0.00000
    201       9.0504      0.00000
    202       9.1156      0.00000
    203       9.1663      0.00000
    204       9.2720      0.00000
    205       9.3081      0.00000
    206       9.4101      0.00000
    207       9.5089      0.00000
    208       9.5680      0.00000
    209       9.6611      0.00000
    210       9.7428      0.00000
    211       9.8139      0.00000
    212       9.9006      0.00000
    213       9.9857      0.00000
    214      10.0328      0.00000
    215      10.1083      0.00000
    216      10.1481      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0394      2.00000
      2     -22.0123      2.00000
      3     -21.9333      2.00000
      4     -21.9316      2.00000
      5     -21.9007      2.00000
      6     -21.8939      2.00000
      7     -21.8297      2.00000
      8     -21.8241      2.00000
      9     -21.8072      2.00000
     10     -21.7994      2.00000
     11     -21.7891      2.00000
     12     -21.7742      2.00000
     13     -20.0702      2.00000
     14     -20.0354      2.00000
     15     -20.0327      2.00000
     16     -20.0320      2.00000
     17     -19.8137      2.00000
     18     -19.7787      2.00000
     19     -19.6559      2.00000
     20     -19.6469      2.00000
     21     -19.6379      2.00000
     22     -19.6331      2.00000
     23     -19.5347      2.00000
     24     -19.5311      2.00000
     25     -19.4992      2.00000
     26     -19.4784      2.00000
     27     -19.4734      2.00000
     28     -19.4713      2.00000
     29     -14.4671      2.00000
     30     -14.4651      2.00000
     31     -14.4632      2.00000
     32     -14.4465      2.00000
     33      -9.8453      2.00000
     34      -9.7946      2.00000
     35      -9.7738      2.00000
     36      -9.7058      2.00000
     37      -9.6741      2.00000
     38      -9.6379      2.00000
     39      -9.5744      2.00000
     40      -9.5263      2.00000
     41      -9.4222      2.00000
     42      -9.2923      2.00000
     43      -9.2450      2.00000
     44      -9.2042      2.00000
     45      -8.7081      2.00000
     46      -8.6978      2.00000
     47      -8.5803      2.00000
     48      -8.5758      2.00000
     49      -8.4448      2.00000
     50      -8.4270      2.00000
     51      -8.2634      2.00000
     52      -8.2532      2.00000
     53      -8.2050      2.00000
     54      -8.1800      2.00000
     55      -8.0534      2.00000
     56      -7.9384      2.00000
     57      -7.5550      2.00000
     58      -7.5194      2.00000
     59      -7.4895      2.00000
     60      -7.4646      2.00000
     61      -7.4235      2.00000
     62      -7.3809      2.00000
     63      -7.3606      2.00000
     64      -7.3427      2.00000
     65      -7.1168      2.00000
     66      -7.1004      2.00000
     67      -7.0740      2.00000
     68      -7.0427      2.00000
     69      -6.7314      2.00000
     70      -6.6752      2.00000
     71      -6.6710      2.00000
     72      -6.6218      2.00000
     73      -6.5955      2.00000
     74      -6.5835      2.00000
     75      -6.4889      2.00000
     76      -6.4867      2.00000
     77      -6.3049      2.00000
     78      -6.3006      2.00000
     79      -6.2253      2.00000
     80      -6.2186      2.00000
     81      -6.0017      2.00000
     82      -5.9201      2.00000
     83      -5.7782      2.00000
     84      -5.7504      2.00000
     85      -5.6530      2.00000
     86      -5.5924      2.00000
     87      -5.5793      2.00000
     88      -5.5474      2.00000
     89      -5.5111      2.00000
     90      -5.4608      2.00000
     91      -5.4117      2.00000
     92      -5.3729      2.00000
     93      -5.2106      2.00000
     94      -5.1942      2.00000
     95      -5.0993      2.00000
     96      -5.0944      2.00000
     97      -4.8525      2.00000
     98      -4.8307      2.00000
     99      -4.7713      2.00000
    100      -4.7239      2.00000
    101      -4.6763      2.00000
    102      -4.6634      2.00000
    103      -4.6128      2.00000
    104      -4.5619      2.00000
    105      -4.5485      2.00000
    106      -4.5130      2.00000
    107      -4.4858      2.00000
    108      -4.4496      2.00000
    109      -4.2624      2.00000
    110      -4.2410      2.00000
    111      -4.2064      2.00000
    112      -4.2032      2.00000
    113      -4.1598      2.00000
    114      -4.0609      2.00000
    115      -4.0589      2.00000
    116      -4.0025      2.00000
    117      -3.4905      2.00000
    118      -3.2130      2.00000
    119      -3.0641      2.00000
    120      -2.9922      2.00000
    121      -2.6189      2.00000
    122      -2.6129      2.00000
    123      -2.5439      2.00000
    124      -2.5343      2.00000
    125      -2.4471      2.00000
    126      -2.4232      2.00000
    127      -2.4095      2.00000
    128      -2.3031      2.00000
    129      -2.3024      2.00000
    130      -2.2640      2.00000
    131      -2.2499      2.00000
    132      -2.1941      2.00000
    133      -2.1837      2.00000
    134      -2.1651      2.00000
    135      -2.1171      2.00000
    136      -2.1053      2.00000
    137      -2.0174      2.00000
    138      -2.0170      2.00000
    139      -1.9467      2.00000
    140      -1.9216      2.00000
    141      -1.8358      2.00000
    142      -1.8184      2.00000
    143      -1.7753      2.00000
    144      -1.7220      2.00000
    145      -1.4754      2.00000
    146      -1.4461      2.00000
    147      -1.2745      2.00000
    148      -1.2658      2.00000
    149      -1.1774      2.00000
    150      -1.1444      2.00000
    151      -1.0640      2.00000
    152      -1.0267      2.00001
    153      -1.0039      2.00006
    154      -0.8848      2.01518
    155      -0.8637      2.02851
    156      -0.8207      2.06529
    157       3.5483      0.00000
    158       3.5728      0.00000
    159       3.7213      0.00000
    160       3.7602      0.00000
    161       3.8017      0.00000
    162       3.8604      0.00000
    163       3.9231      0.00000
    164       3.9591      0.00000
    165       4.1968      0.00000
    166       4.2069      0.00000
    167       4.2895      0.00000
    168       4.3676      0.00000
    169       4.9102      0.00000
    170       5.3495      0.00000
    171       5.5825      0.00000
    172       5.7731      0.00000
    173       6.0316      0.00000
    174       6.1433      0.00000
    175       6.1589      0.00000
    176       6.3195      0.00000
    177       6.3387      0.00000
    178       6.4099      0.00000
    179       6.5815      0.00000
    180       6.7202      0.00000
    181       6.9490      0.00000
    182       6.9749      0.00000
    183       7.1231      0.00000
    184       7.1978      0.00000
    185       7.6624      0.00000
    186       7.6818      0.00000
    187       7.8123      0.00000
    188       7.9210      0.00000
    189       7.9385      0.00000
    190       8.0570      0.00000
    191       8.0936      0.00000
    192       8.1273      0.00000
    193       8.2302      0.00000
    194       8.2466      0.00000
    195       8.3973      0.00000
    196       8.5116      0.00000
    197       8.5436      0.00000
    198       8.6822      0.00000
    199       8.8118      0.00000
    200       8.8960      0.00000
    201       8.9075      0.00000
    202       9.0842      0.00000
    203       9.1784      0.00000
    204       9.2026      0.00000
    205       9.2530      0.00000
    206       9.4701      0.00000
    207       9.5551      0.00000
    208       9.6834      0.00000
    209       9.7484      0.00000
    210       9.8039      0.00000
    211       9.8831      0.00000
    212       9.9193      0.00000
    213       9.9893      0.00000
    214      10.0852      0.00000
    215      10.1221      0.00000
    216      10.2166      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0175      2.00000
      2     -21.9942      2.00000
      3     -21.9666      2.00000
      4     -21.9530      2.00000
      5     -21.8786      2.00000
      6     -21.8762      2.00000
      7     -21.8428      2.00000
      8     -21.8356      2.00000
      9     -21.8124      2.00000
     10     -21.8015      2.00000
     11     -21.7854      2.00000
     12     -21.7760      2.00000
     13     -20.0700      2.00000
     14     -20.0346      2.00000
     15     -20.0330      2.00000
     16     -20.0321      2.00000
     17     -19.7788      2.00000
     18     -19.7498      2.00000
     19     -19.7006      2.00000
     20     -19.6832      2.00000
     21     -19.6030      2.00000
     22     -19.6018      2.00000
     23     -19.5474      2.00000
     24     -19.5453      2.00000
     25     -19.5066      2.00000
     26     -19.5010      2.00000
     27     -19.4690      2.00000
     28     -19.4642      2.00000
     29     -14.4660      2.00000
     30     -14.4648      2.00000
     31     -14.4639      2.00000
     32     -14.4465      2.00000
     33      -9.8354      2.00000
     34      -9.8057      2.00000
     35      -9.7552      2.00000
     36      -9.7153      2.00000
     37      -9.6381      2.00000
     38      -9.6265      2.00000
     39      -9.5859      2.00000
     40      -9.5589      2.00000
     41      -9.3848      2.00000
     42      -9.2990      2.00000
     43      -9.2658      2.00000
     44      -9.2206      2.00000
     45      -8.7196      2.00000
     46      -8.7064      2.00000
     47      -8.5872      2.00000
     48      -8.5764      2.00000
     49      -8.4122      2.00000
     50      -8.3546      2.00000
     51      -8.2993      2.00000
     52      -8.2753      2.00000
     53      -8.2098      2.00000
     54      -8.1279      2.00000
     55      -8.1123      2.00000
     56      -7.9869      2.00000
     57      -7.5411      2.00000
     58      -7.5199      2.00000
     59      -7.4936      2.00000
     60      -7.4701      2.00000
     61      -7.3993      2.00000
     62      -7.3780      2.00000
     63      -7.3646      2.00000
     64      -7.3457      2.00000
     65      -7.1138      2.00000
     66      -7.0913      2.00000
     67      -7.0766      2.00000
     68      -7.0518      2.00000
     69      -6.7524      2.00000
     70      -6.6882      2.00000
     71      -6.6780      2.00000
     72      -6.6448      2.00000
     73      -6.5744      2.00000
     74      -6.5549      2.00000
     75      -6.4768      2.00000
     76      -6.4294      2.00000
     77      -6.3223      2.00000
     78      -6.3094      2.00000
     79      -6.2448      2.00000
     80      -6.2020      2.00000
     81      -5.9883      2.00000
     82      -5.9265      2.00000
     83      -5.8110      2.00000
     84      -5.7783      2.00000
     85      -5.6403      2.00000
     86      -5.6075      2.00000
     87      -5.5737      2.00000
     88      -5.5399      2.00000
     89      -5.5035      2.00000
     90      -5.4847      2.00000
     91      -5.4164      2.00000
     92      -5.3656      2.00000
     93      -5.2232      2.00000
     94      -5.1625      2.00000
     95      -5.1170      2.00000
     96      -5.1027      2.00000
     97      -4.8877      2.00000
     98      -4.8304      2.00000
     99      -4.7761      2.00000
    100      -4.7387      2.00000
    101      -4.6973      2.00000
    102      -4.6697      2.00000
    103      -4.6258      2.00000
    104      -4.6134      2.00000
    105      -4.5840      2.00000
    106      -4.5144      2.00000
    107      -4.4632      2.00000
    108      -4.4266      2.00000
    109      -4.2666      2.00000
    110      -4.2488      2.00000
    111      -4.2409      2.00000
    112      -4.2171      2.00000
    113      -4.1147      2.00000
    114      -4.0413      2.00000
    115      -4.0116      2.00000
    116      -3.8822      2.00000
    117      -3.3345      2.00000
    118      -3.1313      2.00000
    119      -2.9358      2.00000
    120      -2.8809      2.00000
    121      -2.8045      2.00000
    122      -2.7646      2.00000
    123      -2.6226      2.00000
    124      -2.5364      2.00000
    125      -2.4787      2.00000
    126      -2.4236      2.00000
    127      -2.3662      2.00000
    128      -2.3340      2.00000
    129      -2.2980      2.00000
    130      -2.2736      2.00000
    131      -2.2437      2.00000
    132      -2.2127      2.00000
    133      -2.1746      2.00000
    134      -2.1130      2.00000
    135      -2.0784      2.00000
    136      -2.0489      2.00000
    137      -2.0137      2.00000
    138      -1.9911      2.00000
    139      -1.9613      2.00000
    140      -1.9286      2.00000
    141      -1.8617      2.00000
    142      -1.8008      2.00000
    143      -1.7556      2.00000
    144      -1.7391      2.00000
    145      -1.4810      2.00000
    146      -1.4470      2.00000
    147      -1.3482      2.00000
    148      -1.2884      2.00000
    149      -1.2339      2.00000
    150      -1.1687      2.00000
    151      -1.1302      2.00000
    152      -1.1013      2.00000
    153      -0.9556      2.00080
    154      -0.8894      2.01300
    155      -0.8298      2.05831
    156      -0.7732      2.02275
    157       3.5954      0.00000
    158       3.6405      0.00000
    159       3.7015      0.00000
    160       3.7616      0.00000
    161       3.8256      0.00000
    162       3.8755      0.00000
    163       3.9049      0.00000
    164       3.9478      0.00000
    165       4.1305      0.00000
    166       4.2149      0.00000
    167       4.2623      0.00000
    168       4.3311      0.00000
    169       5.0680      0.00000
    170       5.4374      0.00000
    171       5.5041      0.00000
    172       5.7125      0.00000
    173       5.8487      0.00000
    174       5.9990      0.00000
    175       6.0459      0.00000
    176       6.1653      0.00000
    177       6.3457      0.00000
    178       6.4000      0.00000
    179       6.4610      0.00000
    180       6.6129      0.00000
    181       7.0604      0.00000
    182       7.1047      0.00000
    183       7.2701      0.00000
    184       7.3396      0.00000
    185       7.6677      0.00000
    186       7.7678      0.00000
    187       7.8597      0.00000
    188       7.9507      0.00000
    189       8.0386      0.00000
    190       8.0699      0.00000
    191       8.1402      0.00000
    192       8.2231      0.00000
    193       8.3475      0.00000
    194       8.3735      0.00000
    195       8.4350      0.00000
    196       8.4824      0.00000
    197       8.6139      0.00000
    198       8.6750      0.00000
    199       8.8267      0.00000
    200       8.9447      0.00000
    201       9.0489      0.00000
    202       9.1169      0.00000
    203       9.1663      0.00000
    204       9.2727      0.00000
    205       9.3061      0.00000
    206       9.4112      0.00000
    207       9.5094      0.00000
    208       9.5716      0.00000
    209       9.6609      0.00000
    210       9.7460      0.00000
    211       9.8124      0.00000
    212       9.8977      0.00000
    213       9.9844      0.00000
    214      10.0325      0.00000
    215      10.1071      0.00000
    216      10.1504      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0175      2.00000
      2     -21.9944      2.00000
      3     -21.9664      2.00000
      4     -21.9531      2.00000
      5     -21.8783      2.00000
      6     -21.8763      2.00000
      7     -21.8427      2.00000
      8     -21.8357      2.00000
      9     -21.8124      2.00000
     10     -21.8015      2.00000
     11     -21.7855      2.00000
     12     -21.7760      2.00000
     13     -20.0699      2.00000
     14     -20.0346      2.00000
     15     -20.0331      2.00000
     16     -20.0320      2.00000
     17     -19.7787      2.00000
     18     -19.7500      2.00000
     19     -19.7003      2.00000
     20     -19.6834      2.00000
     21     -19.6028      2.00000
     22     -19.6018      2.00000
     23     -19.5474      2.00000
     24     -19.5454      2.00000
     25     -19.5065      2.00000
     26     -19.5011      2.00000
     27     -19.4690      2.00000
     28     -19.4643      2.00000
     29     -14.4660      2.00000
     30     -14.4648      2.00000
     31     -14.4639      2.00000
     32     -14.4465      2.00000
     33      -9.8355      2.00000
     34      -9.8055      2.00000
     35      -9.7554      2.00000
     36      -9.7154      2.00000
     37      -9.6375      2.00000
     38      -9.6266      2.00000
     39      -9.5862      2.00000
     40      -9.5590      2.00000
     41      -9.3849      2.00000
     42      -9.2987      2.00000
     43      -9.2663      2.00000
     44      -9.2203      2.00000
     45      -8.7180      2.00000
     46      -8.7083      2.00000
     47      -8.5848      2.00000
     48      -8.5790      2.00000
     49      -8.4092      2.00000
     50      -8.3599      2.00000
     51      -8.2978      2.00000
     52      -8.2746      2.00000
     53      -8.2029      2.00000
     54      -8.1348      2.00000
     55      -8.1130      2.00000
     56      -7.9859      2.00000
     57      -7.5393      2.00000
     58      -7.5196      2.00000
     59      -7.4936      2.00000
     60      -7.4724      2.00000
     61      -7.3990      2.00000
     62      -7.3768      2.00000
     63      -7.3656      2.00000
     64      -7.3461      2.00000
     65      -7.1093      2.00000
     66      -7.0933      2.00000
     67      -7.0762      2.00000
     68      -7.0542      2.00000
     69      -6.7523      2.00000
     70      -6.6886      2.00000
     71      -6.6778      2.00000
     72      -6.6450      2.00000
     73      -6.5745      2.00000
     74      -6.5540      2.00000
     75      -6.4767      2.00000
     76      -6.4300      2.00000
     77      -6.3226      2.00000
     78      -6.3086      2.00000
     79      -6.2453      2.00000
     80      -6.2020      2.00000
     81      -5.9885      2.00000
     82      -5.9263      2.00000
     83      -5.8109      2.00000
     84      -5.7777      2.00000
     85      -5.6403      2.00000
     86      -5.6083      2.00000
     87      -5.5739      2.00000
     88      -5.5397      2.00000
     89      -5.5036      2.00000
     90      -5.4850      2.00000
     91      -5.4171      2.00000
     92      -5.3654      2.00000
     93      -5.2210      2.00000
     94      -5.1617      2.00000
     95      -5.1183      2.00000
     96      -5.1024      2.00000
     97      -4.8884      2.00000
     98      -4.8301      2.00000
     99      -4.7767      2.00000
    100      -4.7389      2.00000
    101      -4.6971      2.00000
    102      -4.6697      2.00000
    103      -4.6257      2.00000
    104      -4.6135      2.00000
    105      -4.5840      2.00000
    106      -4.5143      2.00000
    107      -4.4632      2.00000
    108      -4.4267      2.00000
    109      -4.2664      2.00000
    110      -4.2489      2.00000
    111      -4.2414      2.00000
    112      -4.2169      2.00000
    113      -4.1153      2.00000
    114      -4.0409      2.00000
    115      -4.0110      2.00000
    116      -3.8820      2.00000
    117      -3.3343      2.00000
    118      -3.1313      2.00000
    119      -2.9355      2.00000
    120      -2.8812      2.00000
    121      -2.8046      2.00000
    122      -2.7644      2.00000
    123      -2.6227      2.00000
    124      -2.5361      2.00000
    125      -2.4786      2.00000
    126      -2.4235      2.00000
    127      -2.3664      2.00000
    128      -2.3343      2.00000
    129      -2.2979      2.00000
    130      -2.2735      2.00000
    131      -2.2437      2.00000
    132      -2.2126      2.00000
    133      -2.1749      2.00000
    134      -2.1132      2.00000
    135      -2.0790      2.00000
    136      -2.0486      2.00000
    137      -2.0132      2.00000
    138      -1.9912      2.00000
    139      -1.9615      2.00000
    140      -1.9288      2.00000
    141      -1.8618      2.00000
    142      -1.8009      2.00000
    143      -1.7552      2.00000
    144      -1.7387      2.00000
    145      -1.4821      2.00000
    146      -1.4463      2.00000
    147      -1.3478      2.00000
    148      -1.2869      2.00000
    149      -1.2327      2.00000
    150      -1.1698      2.00000
    151      -1.1314      2.00000
    152      -1.1033      2.00000
    153      -0.9538      2.00088
    154      -0.8920      2.01193
    155      -0.8263      2.06116
    156      -0.7746      2.02735
    157       3.5954      0.00000
    158       3.6405      0.00000
    159       3.7015      0.00000
    160       3.7617      0.00000
    161       3.8255      0.00000
    162       3.8755      0.00000
    163       3.9048      0.00000
    164       3.9479      0.00000
    165       4.1307      0.00000
    166       4.2146      0.00000
    167       4.2622      0.00000
    168       4.3312      0.00000
    169       5.0687      0.00000
    170       5.4370      0.00000
    171       5.5033      0.00000
    172       5.7117      0.00000
    173       5.8492      0.00000
    174       5.9902      0.00000
    175       6.0491      0.00000
    176       6.1749      0.00000
    177       6.3480      0.00000
    178       6.3977      0.00000
    179       6.4642      0.00000
    180       6.6052      0.00000
    181       7.0575      0.00000
    182       7.1065      0.00000
    183       7.2728      0.00000
    184       7.3413      0.00000
    185       7.6706      0.00000
    186       7.7641      0.00000
    187       7.8574      0.00000
    188       7.9543      0.00000
    189       8.0348      0.00000
    190       8.0715      0.00000
    191       8.1420      0.00000
    192       8.2239      0.00000
    193       8.3464      0.00000
    194       8.3704      0.00000
    195       8.4348      0.00000
    196       8.4780      0.00000
    197       8.6198      0.00000
    198       8.6675      0.00000
    199       8.8289      0.00000
    200       8.9439      0.00000
    201       9.0561      0.00000
    202       9.1166      0.00000
    203       9.1676      0.00000
    204       9.2728      0.00000
    205       9.3041      0.00000
    206       9.4115      0.00000
    207       9.5060      0.00000
    208       9.5704      0.00000
    209       9.6642      0.00000
    210       9.7460      0.00000
    211       9.8135      0.00000
    212       9.9000      0.00000
    213       9.9872      0.00000
    214      10.0325      0.00000
    215      10.1061      0.00000
    216      10.1472      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.655
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.582   0.082   0.000   0.664
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.579   0.078   0.000   0.657
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.231   2.653   0.000   3.885
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.937 131.267  39.663 249.867

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.53: real time    7.53
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.08441 -2965.15403 -3819.52528     0.45122    -0.07555    -1.35076
  Hartree  3196.50870  3661.44343  3274.91445     0.17675    -0.06004    -0.09207
  E(xc)   -1437.40416 -1435.00653 -1436.88253     0.00035    -0.00014    -0.00125
  Local   -3195.72460 -4500.47703 -3308.97371    -0.57255     0.14772     1.09555
  n-local  -948.43652  -979.42417  -965.25643    -0.00862    -0.00044     0.02575
  augment   313.69974   319.29983   317.86579    -0.00067    -0.00020     0.00434
  Kinetic  5261.24158  5254.28050  5293.39523    -0.02167    -0.00137     0.15715
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.99408     0.15574     0.73127     0.02481     0.00997    -0.16129
  in kB       2.08428     0.32653     1.53325     0.05202     0.02090    -0.33818
  external pressure =        1.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.884E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.811E-03 -.532E-03 -.301E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.290E-03 0.101E-03 0.191E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.110E-03 -.140E-03 -.171E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.178E-03 0.819E-04 0.183E-02
   0.833E+02 -.987E+02 -.105E+03   -.122E+03 0.913E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   -.587E-03 -.683E-03 -.217E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.838E-04 -.755E-04 0.175E-02
   0.834E+02 0.987E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.345E-03 -.102E-03 -.196E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.139E-03 0.429E-03 0.209E-02
   -.757E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.350E-03 0.107E-03 -.182E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.273E-03 -.503E-03 0.188E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.768E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.998E-04 0.257E-03 -.154E-02
   0.757E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.608E-05 -.140E-03 0.212E-02
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.179E-03 0.128E-03 -.173E-02
   0.642E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.325E-04 -.612E-04 0.155E-02
   -.641E+02 0.753E+02 0.128E+03   0.471E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.274E-05 -.525E-04 -.143E-02
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.197E-03 -.912E-03 0.371E-02
   -.818E+02 -.160E+03 -.484E+01   0.911E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.640E-03 0.140E-03 -.168E-02
   0.820E+02 0.160E+03 -.483E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.156E-03 -.309E-03 0.136E-02
   -.821E+02 0.160E+03 -.483E+01   0.914E+02 -.183E+03 -.287E+02   -.930E+01 0.228E+02 0.335E+02   -.986E-03 0.569E-03 -.128E-02
   0.819E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.321E-04 0.175E-03 0.126E-02
   0.101E+02 -.161E+03 0.416E+01   -.199E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.338E+02   0.728E-03 0.362E-03 0.116E-02
   -.993E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   0.214E-03 -.124E-03 -.845E-03
   0.986E+01 0.161E+03 0.411E+01   -.197E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   -.343E-03 0.428E-03 0.701E-03
   -.997E+01 -.161E+03 0.414E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   -.113E-03 -.189E-04 -.817E-03
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.860E+02 -.449E+02   -.439E+01 0.493E+01 0.395E+01   0.271E-04 -.296E-03 -.152E-02
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.759E-04 0.169E-03 0.118E-02
   -.587E+02 -.811E+02 0.411E+02   0.631E+02 0.860E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.812E-04 -.150E-03 -.111E-02
   0.587E+02 0.811E+02 0.410E+02   -.631E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.757E-04 0.141E-03 0.137E-02
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   0.134E-03 0.238E-03 -.148E-02
   -.425E+02 -.387E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.147E-03 -.160E-03 0.128E-02
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.984E+02   0.300E+01 -.343E+01 -.637E+01   0.534E-04 0.350E-04 -.115E-02
   -.425E+02 0.387E+02 -.921E+02   0.455E+02 -.422E+02 0.984E+02   -.300E+01 0.343E+01 -.637E+01   -.134E-03 -.501E-03 0.189E-02
   -.270E+02 0.110E+03 -.467E+01   0.273E+02 -.118E+03 0.453E+01   -.290E+00 0.777E+01 0.151E+00   0.545E-03 0.155E-03 -.250E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   -.327E-04 -.529E-04 0.129E-03
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.290E+00 -.777E+01 0.151E+00   -.365E-03 0.154E-03 -.234E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   -.275E-04 0.545E-04 0.130E-03
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   0.291E-04 -.464E-04 -.342E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.201E-04 0.463E-04 0.328E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.220E-04 -.130E-04 -.286E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.532E-04 0.631E-04 0.451E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.233E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.248E-04 0.121E-03 -.442E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.374E-04 -.336E-04 0.325E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.504E+02   0.222E+01 -.247E+01 -.466E+01   0.508E-04 0.258E-04 -.314E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.226E-04 -.414E-04 0.343E-03
   -.707E+01 0.548E+02 -.743E+00   0.738E+01 -.604E+02 0.646E+00   -.312E+00 0.569E+01 0.946E-01   0.124E-03 -.695E-04 -.800E-04
   0.709E+01 -.548E+02 -.744E+00   -.741E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   -.105E-04 0.189E-05 0.492E-04
   -.711E+01 -.548E+02 -.744E+00   0.742E+01 0.604E+02 0.646E+00   -.312E+00 -.569E+01 0.947E-01   -.988E-04 -.674E-04 -.534E-04
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   0.997E-06 0.228E-04 0.584E-04
   -.122E+02 -.278E+02 0.234E+02   0.127E+02 0.336E+02 -.259E+02   -.562E+00 -.591E+01 0.257E+01   -.636E-03 0.218E-03 -.230E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.509E-04 -.907E-05 0.147E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.757E-04 0.972E-04 -.172E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.409E-05 -.181E-04 0.139E-03
   0.318E+01 0.243E+02 0.304E+02   -.244E+01 -.289E+02 -.351E+02   -.781E+00 0.463E+01 0.477E+01   -.615E-03 -.189E-03 -.382E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.634E-04 -.405E-04 0.216E-03
   0.361E+01 -.243E+02 0.305E+02   -.289E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.752E-04 -.173E-04 -.225E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.494E-05 0.380E-04 0.197E-03
   -.388E+02 0.700E+00 -.186E+02   0.434E+02 -.165E+01 0.230E+02   -.466E+01 0.971E+00 -.446E+01   -.308E-03 -.773E-04 0.455E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.410E-04 -.864E-05 -.259E-04
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.438E-04 0.621E-05 0.256E-04
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.240E-04 0.615E-05 -.739E-04
   0.220E+02 -.367E+02 -.288E+02   -.228E+02 0.428E+02 0.322E+02   0.831E+00 -.615E+01 -.346E+01   0.454E-04 -.310E-03 -.659E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.434E-04 0.125E-04 -.189E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.405E-04 0.123E-03 0.157E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.624E-05 -.332E-04 -.130E-03
   0.157E+02 0.323E+02 -.306E+02   -.153E+02 -.376E+02 0.353E+02   -.434E+00 0.528E+01 -.467E+01   -.831E-04 0.290E-03 -.693E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.418E-04 -.840E-05 -.200E-03
   0.157E+02 -.323E+02 -.305E+02   -.153E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.300E-04 -.670E-04 0.180E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.116E-04 0.352E-04 -.150E-03
   -.521E+02 0.504E+00 0.470E+02   0.573E+02 -.621E-01 -.499E+02   -.485E+01 -.466E+00 0.297E+01   -.805E-02 0.217E-03 -.604E-03
   0.511E+02 -.347E+00 0.463E+02   -.560E+02 -.114E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.314E-03 -.106E-03 0.369E-03
   -.510E+02 -.347E+00 0.463E+02   0.560E+02 -.113E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   0.241E-03 0.120E-03 -.464E-03
   0.511E+02 0.347E+00 0.463E+02   -.561E+02 0.113E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.115E-03 0.541E-04 0.316E-03
   0.141E+03 0.202E+02 0.324E+01   -.169E+03 -.252E+02 -.186E+02   0.277E+02 0.498E+01 0.154E+02   0.381E-03 0.282E-03 0.576E-03
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.882E-04 -.261E-04 -.397E-03
   0.140E+03 -.201E+02 0.405E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.317E-03 0.607E-04 0.189E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.560E-04 0.448E-04 -.151E-03
   -.309E+02 0.555E+01 -.112E+01   0.302E+02 -.569E+01 0.101E+01   0.641E+00 0.144E+00 0.114E+00   0.101E-02 -.111E-03 -.467E-02
   0.311E+02 -.555E+01 -.105E+01   -.304E+02 0.569E+01 0.925E+00   -.646E+00 -.147E+00 0.116E+00   0.324E-03 -.230E-04 0.515E-02
   -.311E+02 -.555E+01 -.109E+01   0.304E+02 0.569E+01 0.980E+00   0.641E+00 -.144E+00 0.114E+00   -.912E-03 -.249E-03 -.402E-02
   0.309E+02 0.555E+01 -.114E+01   -.303E+02 -.569E+01 0.102E+01   -.640E+00 0.146E+00 0.115E+00   -.400E-04 0.174E-05 0.408E-02
 -----------------------------------------------------------------------------------------------
   -.166E+00 0.515E-02 -.869E+02   -.210E-12 -.346E-12 -.266E-14   0.175E+00 -.479E-02 0.867E+02   -.574E-02 -.765E-03 0.157E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.010400      0.000919      0.003963
      5.85174      4.41008      7.77832         0.008513     -0.000685      0.003189
      7.23227      0.58482      2.05292        -0.008305     -0.000517      0.002673
      1.49040      7.06570      7.77832         0.008301      0.001076      0.002277
      1.17849      1.78907      2.03720         0.000429      0.007195      0.003241
      7.54419      5.86146      7.76259         0.002118     -0.006420      0.002885
      5.53982      2.03619      2.03720        -0.002030     -0.006562      0.002951
      3.18285      5.61433      7.76259         0.002020      0.006380      0.001816
      3.88750      5.58035      0.47905        -0.001736      0.001252     -0.001580
      4.83517      2.07017      6.20445         0.001054     -0.001429     -0.000910
      8.24884      5.89543      0.47905        -0.001292     -0.001214     -0.000959
      0.47384      1.75509      6.20445         0.002465      0.002851     -0.001638
      2.19921      7.04183      0.44383         0.002956     -0.000297     -0.001120
      6.52346      0.60869      6.16923        -0.003020      0.000191     -0.000768
      6.56055      4.43396      0.44383         0.002986      0.000247     -0.000513
      2.16213      3.21657      6.16923        -0.004400      0.002543     -0.005865
      4.95944      4.93485      3.06032         0.001545     -0.004171     -0.005771
      3.76324      2.71567      8.78572        -0.002158      0.004382     -0.006806
      0.59810      6.54093      3.06032         0.004318      0.006837     -0.005845
      8.12457      1.10959      8.78572        -0.001872     -0.004396     -0.006222
      4.40000      4.87738      5.22096        -0.000388     -0.006125      0.002490
      4.32268      2.77314     10.94636        -0.000024      0.006262      0.002281
      0.03866      6.59841      5.22096        -0.000085      0.005169      0.003289
      8.68401      1.05212     10.94636         0.000079     -0.006197      0.001587
      2.37244      2.12406      1.73943         0.014045     -0.017267     -0.014444
      6.35023      5.52646      7.46483        -0.015070      0.016427     -0.014178
      6.73378      1.70120      1.73943         0.014356      0.016398     -0.013738
      1.98889      5.94933      7.46483        -0.014672     -0.016734     -0.014358
      2.81168      6.04831      0.95156        -0.005479     -0.007185      0.013353
      5.91099      1.60222      6.67695         0.005453      0.007845      0.013158
      7.17302      5.42748      0.95156        -0.005367      0.007355      0.013211
      1.54966      2.22304      6.67695         0.002926     -0.009075      0.011883
      4.70718      4.30298      4.13649        -0.000352      0.013758      0.005240
      4.01549      3.34754      9.86189         0.000874     -0.014329      0.005655
      0.34584      7.17281      4.13649        -0.000502     -0.014161      0.004364
      8.37683      0.47772      9.86189         0.000757      0.014264      0.005333
      2.98832      1.39735      1.17067        -0.001080      0.002552      0.000879
      5.73435      6.25318      6.89606         0.001006     -0.002263      0.001084
      7.34966      2.42791      1.17067        -0.000958     -0.002163      0.001092
      1.37301      5.22261      6.89606         0.000975      0.002291      0.000953
      2.37727      5.57205      1.85315         0.000171      0.001086     -0.000471
      6.34540      2.07847      7.57855        -0.000357     -0.001124     -0.000586
      6.73861      5.90374      1.85315         0.000235     -0.001156     -0.000486
      1.98406      1.74679      7.57855         0.000033      0.001464     -0.000907
      4.76269      3.19589      4.11436        -0.000239      0.001247     -0.001262
      3.95998      4.45464      9.83976         0.000171     -0.000944     -0.001213
      0.40136      0.62937      4.11436        -0.000402     -0.001022     -0.001224
      8.32132      7.02115      9.83976         0.000144      0.000942     -0.001210
      0.71609      4.85159      3.46300        -0.039437     -0.014787      0.005799
      8.00658      2.79893      9.18840         0.000670     -0.002337      0.001396
      5.07743      6.62420      3.46300        -0.000771     -0.002638      0.001383
      3.64524      1.02633      9.18840         0.000749      0.002378      0.001425
      0.74117      3.15247      3.13074        -0.041426      0.021679      0.016755
      7.98150      4.49805      8.85614         0.002760     -0.007557      0.007855
      5.10251      0.67279      3.13074        -0.002845     -0.007484      0.007870
      3.62016      6.97773      8.85614         0.002823      0.007603      0.007873
      1.38574      3.72703      4.60455        -0.124381      0.022018     -0.098393
      7.33694      3.92350     10.32994         0.002652     -0.002649     -0.006862
      5.74708      0.09823      4.60455        -0.002755     -0.002678     -0.007031
      2.97560      7.55229     10.32994         0.002638      0.002647     -0.006843
      7.95018      4.68042      4.99747        -0.010830     -0.008093      0.001425
      0.77249      2.97011     10.72287        -0.003590      0.003807     -0.001533
      3.58884      6.79537      4.99747         0.003556      0.003685     -0.001649
      5.13383      0.85515     10.72287        -0.003615     -0.003797     -0.001582
      8.13240      3.03149      5.17369        -0.010776      0.008064     -0.003698
      0.59027      4.61903     10.89909         0.000645     -0.006699     -0.003773
      3.77106      0.79377      5.17369        -0.000696     -0.006737     -0.003965
      4.95161      6.85675     10.89909         0.000588      0.006715     -0.003827
      0.62340      3.88174      3.88237         0.371994     -0.024068      0.012357
      8.09177      3.76879      9.60776        -0.009168      0.005301     -0.001401
      4.99224      7.59405      3.88237         0.009131      0.005450     -0.001497
      3.73043      0.05648      9.60776        -0.009272     -0.005328     -0.001260
      8.04581      3.79255      4.47702        -0.147715     -0.004321      0.068463
      0.67686      3.85797     10.20242         0.010368      0.004103      0.003494
      3.68447      0.03271      4.47702        -0.010409      0.004204      0.003772
      5.03820      7.61781     10.20242         0.010605     -0.004130      0.003068
      4.72373      3.82033      1.26521         0.000689      0.000882     -0.001274
      3.99894      3.83020      6.99060         0.000418     -0.000172     -0.002043
      0.36239      0.00493      1.26521         0.000651     -0.000836     -0.001251
      8.36028      7.64559      6.99060        -0.000992      0.000281     -0.001822
 -----------------------------------------------------------------------------------
    total drift:                                0.002661     -0.000410     -0.157524


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62049694 eV

  energy  without entropy=     -482.63793354  energy(sigma->0) =     -482.62630914

 d Force =-0.1615687E-03[-0.558E-02, 0.526E-02]  d Energy =-0.1491102E-03-0.125E-04
 d Force =-0.8409307E+00[-0.860E+00,-0.822E+00]  d Ewald  =-0.8408168E+00-0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  58/ 66
  Displacement:        2/  2
  Total:             116/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   45.81: real time   45.90


----------------------------------------- Iteration  118(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.77: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.86: real time    4.87

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.3401601E-03  (-0.4409506E-01)
 number of electron     312.0020696 magnetization 
 augmentation part       51.5865994 magnetization 

 Broyden mixing:
  rms(total) = 0.13658E-01    rms(broyden)= 0.13601E-01
  rms(prec ) = 0.15212E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10422994
  -Hartree energ DENC   =    -10132.52118061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33393382
  PAW double counting   =     28144.60735869   -28905.74844476
  entropy T*S    EENTRO =         0.01736171
  eigenvalues    EBANDS =     -2544.59415426
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62015687 eV

  energy without entropy =     -482.63751858  energy(sigma->0) =     -482.62594411


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  118(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.50: real time    5.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.59: real time    5.60

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.5576441E-04  (-0.2712894E-03)
 number of electron     312.0020696 magnetization 
 augmentation part       51.5867121 magnetization 

 Broyden mixing:
  rms(total) = 0.77417E-02    rms(broyden)= 0.77370E-02
  rms(prec ) = 0.86334E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8115
  1.8115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10422994
  -Hartree energ DENC   =    -10132.49342827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33290027
  PAW double counting   =     28143.41835499   -28904.55931006
  entropy T*S    EENTRO =         0.01730898
  eigenvalues    EBANDS =     -2544.62100708
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62021264 eV

  energy without entropy =     -482.63752162  energy(sigma->0) =     -482.62598230


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  118(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.50: real time    5.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.58: real time    5.59

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.5367828E-04  (-0.2557530E-04)
 number of electron     312.0020696 magnetization 
 augmentation part       51.5868253 magnetization 

 Broyden mixing:
  rms(total) = 0.18549E-02    rms(broyden)= 0.18535E-02
  rms(prec ) = 0.20951E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5821
  1.0701  2.0941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10422994
  -Hartree energ DENC   =    -10132.49858337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33346486
  PAW double counting   =     28142.26992535   -28903.41193124
  entropy T*S    EENTRO =         0.01727118
  eigenvalues    EBANDS =     -2544.61527427
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62015896 eV

  energy without entropy =     -482.63743014  energy(sigma->0) =     -482.62591602


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  118(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.42: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.52

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.1467549E-05  (-0.4264182E-05)
 number of electron     312.0020696 magnetization 
 augmentation part       51.5867622 magnetization 

 Broyden mixing:
  rms(total) = 0.10677E-02    rms(broyden)= 0.10675E-02
  rms(prec ) = 0.11411E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5035
  2.2919  1.1093  1.1093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10422994
  -Hartree energ DENC   =    -10132.52183068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33468271
  PAW double counting   =     28142.06538634   -28903.20679268
  entropy T*S    EENTRO =         0.01729201
  eigenvalues    EBANDS =     -2544.59386666
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62016043 eV

  energy without entropy =     -482.63745243  energy(sigma->0) =     -482.62592443


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  118(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.42: real time    5.43
       DOS:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    5.46: real time    5.48

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.4205999E-06  (-0.5199114E-06)
 number of electron     312.0020696 magnetization 
 augmentation part       51.5867622 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10422994
  -Hartree energ DENC   =    -10132.52757530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33496739
  PAW double counting   =     28141.81364559   -28902.95416257
  entropy T*S    EENTRO =         0.01729696
  eigenvalues    EBANDS =     -2544.58930146
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62016085 eV

  energy without entropy =     -482.63745781  energy(sigma->0) =     -482.62592650


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8704
   2-  1s   -505.8693
   3-  1s   -505.8688
   4-  1s   -505.8694
   5-  1s   -506.0317
   6-  1s   -506.0268
   7-  1s   -506.0268
   8-  1s   -506.0272
   9-  1s   -506.0322
  10-  1s   -506.0325
  11-  1s   -506.0316
  12-  1s   -506.0329
  13-  1s   -506.1471
  14-  1s   -506.1473
  15-  1s   -506.1467
  16-  1s   -506.1491
  17-  1s   -505.9739
  18-  1s   -505.9746
  19-  1s   -505.9652
  20-  1s   -505.9744
  21-  1s   -505.9163
  22-  1s   -505.9169
  23-  1s   -505.9134
  24-  1s   -505.9168
  25-  1s   -267.2593
  26-  1s   -267.2572
  27-  1s   -267.2570
  28-  1s   -267.2573
  29-  1s   -267.3743
  30-  1s   -267.3745
  31-  1s   -267.3738
  32-  1s   -267.3752
  33-  1s   -267.2751
  34-  1s   -267.2756
  35-  1s   -267.2712
  36-  1s   -267.2755
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3146
  70-  1s   -378.3147
  71-  1s   -378.3142
  72-  1s   -378.3147
  73-  1s   -376.6128
  74-  1s   -376.6144
  75-  1s   -376.6138
  76-  1s   -376.6144
  77-  1s  -9518.5434  2s  -1151.9875  2p   -997.6377  3s   -123.5719  3p    -77.7692
     
  78-  1s  -9518.5439  2s  -1151.9879  2p   -997.6382  3s   -123.5723  3p    -77.7696
     
  79-  1s  -9518.5427  2s  -1151.9867  2p   -997.6370  3s   -123.5711  3p    -77.7685
     
  80-  1s  -9518.5433  2s  -1151.9873  2p   -997.6376  3s   -123.5717  3p    -77.7690
     

 E-fermi :  -0.6836     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0697      2.00000
      2     -22.0263      2.00000
      3     -21.9422      2.00000
      4     -21.9401      2.00000
      5     -21.8686      2.00000
      6     -21.8678      2.00000
      7     -21.8345      2.00000
      8     -21.8222      2.00000
      9     -21.8080      2.00000
     10     -21.7905      2.00000
     11     -21.7847      2.00000
     12     -21.7669      2.00000
     13     -20.0413      2.00000
     14     -20.0341      2.00000
     15     -20.0317      2.00000
     16     -20.0300      2.00000
     17     -19.8458      2.00000
     18     -19.7954      2.00000
     19     -19.6589      2.00000
     20     -19.6545      2.00000
     21     -19.5997      2.00000
     22     -19.5813      2.00000
     23     -19.5555      2.00000
     24     -19.5416      2.00000
     25     -19.5177      2.00000
     26     -19.4684      2.00000
     27     -19.4674      2.00000
     28     -19.4654      2.00000
     29     -14.4694      2.00000
     30     -14.4682      2.00000
     31     -14.4618      2.00000
     32     -14.4608      2.00000
     33      -9.9387      2.00000
     34      -9.8843      2.00000
     35      -9.8654      2.00000
     36      -9.8072      2.00000
     37      -9.7417      2.00000
     38      -9.6711      2.00000
     39      -9.5965      2.00000
     40      -9.5909      2.00000
     41      -9.2695      2.00000
     42      -9.1524      2.00000
     43      -9.1302      2.00000
     44      -9.0389      2.00000
     45      -8.6058      2.00000
     46      -8.5977      2.00000
     47      -8.5933      2.00000
     48      -8.5735      2.00000
     49      -8.5234      2.00000
     50      -8.5211      2.00000
     51      -8.2590      2.00000
     52      -8.2422      2.00000
     53      -8.2291      2.00000
     54      -8.2167      2.00000
     55      -7.8139      2.00000
     56      -7.6452      2.00000
     57      -7.6282      2.00000
     58      -7.6092      2.00000
     59      -7.5378      2.00000
     60      -7.4423      2.00000
     61      -7.4297      2.00000
     62      -7.4198      2.00000
     63      -7.3516      2.00000
     64      -7.3359      2.00000
     65      -7.1520      2.00000
     66      -7.1369      2.00000
     67      -7.1276      2.00000
     68      -7.0490      2.00000
     69      -6.8040      2.00000
     70      -6.7696      2.00000
     71      -6.7376      2.00000
     72      -6.7280      2.00000
     73      -6.6508      2.00000
     74      -6.5481      2.00000
     75      -6.4854      2.00000
     76      -6.3982      2.00000
     77      -6.2658      2.00000
     78      -6.2068      2.00000
     79      -6.1100      2.00000
     80      -6.0832      2.00000
     81      -6.0537      2.00000
     82      -5.9083      2.00000
     83      -5.7574      2.00000
     84      -5.7171      2.00000
     85      -5.6830      2.00000
     86      -5.5989      2.00000
     87      -5.5757      2.00000
     88      -5.5558      2.00000
     89      -5.4953      2.00000
     90      -5.4489      2.00000
     91      -5.4180      2.00000
     92      -5.4026      2.00000
     93      -5.3022      2.00000
     94      -5.2360      2.00000
     95      -5.1436      2.00000
     96      -5.0676      2.00000
     97      -4.9870      2.00000
     98      -4.9600      2.00000
     99      -4.8254      2.00000
    100      -4.7699      2.00000
    101      -4.7550      2.00000
    102      -4.6333      2.00000
    103      -4.5853      2.00000
    104      -4.5696      2.00000
    105      -4.5184      2.00000
    106      -4.4821      2.00000
    107      -4.4395      2.00000
    108      -4.4193      2.00000
    109      -4.2607      2.00000
    110      -4.2434      2.00000
    111      -4.2041      2.00000
    112      -4.1362      2.00000
    113      -4.1000      2.00000
    114      -3.8960      2.00000
    115      -3.7725      2.00000
    116      -3.7675      2.00000
    117      -3.7466      2.00000
    118      -3.3496      2.00000
    119      -2.9822      2.00000
    120      -2.8446      2.00000
    121      -2.8105      2.00000
    122      -2.7219      2.00000
    123      -2.6722      2.00000
    124      -2.6624      2.00000
    125      -2.5904      2.00000
    126      -2.5055      2.00000
    127      -2.4770      2.00000
    128      -2.4445      2.00000
    129      -2.3613      2.00000
    130      -2.3127      2.00000
    131      -2.2924      2.00000
    132      -2.2894      2.00000
    133      -2.2029      2.00000
    134      -2.1678      2.00000
    135      -2.1081      2.00000
    136      -2.0877      2.00000
    137      -2.0758      2.00000
    138      -2.0555      2.00000
    139      -1.8703      2.00000
    140      -1.8641      2.00000
    141      -1.8266      2.00000
    142      -1.6538      2.00000
    143      -1.6415      2.00000
    144      -1.6297      2.00000
    145      -1.3527      2.00000
    146      -1.3062      2.00000
    147      -1.3055      2.00000
    148      -1.2420      2.00000
    149      -1.2411      2.00000
    150      -1.2134      2.00000
    151      -1.1639      2.00000
    152      -1.0569      2.00000
    153      -1.0268      2.00001
    154      -0.8153      2.06858
    155      -0.7472      1.87162
    156      -0.6974      1.23127
    157       3.5922      0.00000
    158       3.6312      0.00000
    159       3.6917      0.00000
    160       3.7627      0.00000
    161       3.7822      0.00000
    162       3.8892      0.00000
    163       4.0241      0.00000
    164       4.0729      0.00000
    165       4.1132      0.00000
    166       4.1260      0.00000
    167       4.2116      0.00000
    168       4.3918      0.00000
    169       4.6193      0.00000
    170       5.1043      0.00000
    171       5.7011      0.00000
    172       5.8609      0.00000
    173       6.0750      0.00000
    174       6.1385      0.00000
    175       6.3182      0.00000
    176       6.3982      0.00000
    177       6.5773      0.00000
    178       6.5964      0.00000
    179       6.7146      0.00000
    180       6.7672      0.00000
    181       6.8681      0.00000
    182       7.1121      0.00000
    183       7.1303      0.00000
    184       7.4123      0.00000
    185       7.4700      0.00000
    186       7.6077      0.00000
    187       7.7288      0.00000
    188       7.7438      0.00000
    189       7.8691      0.00000
    190       7.9221      0.00000
    191       8.0111      0.00000
    192       8.2291      0.00000
    193       8.2339      0.00000
    194       8.2641      0.00000
    195       8.3154      0.00000
    196       8.4372      0.00000
    197       8.5568      0.00000
    198       8.7074      0.00000
    199       8.7354      0.00000
    200       8.7655      0.00000
    201       8.9257      0.00000
    202       9.0883      0.00000
    203       9.2581      0.00000
    204       9.2740      0.00000
    205       9.2822      0.00000
    206       9.3815      0.00000
    207       9.4495      0.00000
    208       9.5993      0.00000
    209       9.7447      0.00000
    210       9.7481      0.00000
    211       9.7581      0.00000
    212       9.9000      0.00000
    213       9.9990      0.00000
    214      10.1685      0.00000
    215      10.1845      0.00000
    216      10.1877      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0435      2.00000
      2     -22.0051      2.00000
      3     -21.9831      2.00000
      4     -21.9608      2.00000
      5     -21.8564      2.00000
      6     -21.8538      2.00000
      7     -21.8359      2.00000
      8     -21.8290      2.00000
      9     -21.8066      2.00000
     10     -21.7997      2.00000
     11     -21.7816      2.00000
     12     -21.7712      2.00000
     13     -20.0384      2.00000
     14     -20.0341      2.00000
     15     -20.0331      2.00000
     16     -20.0307      2.00000
     17     -19.8039      2.00000
     18     -19.7606      2.00000
     19     -19.7131      2.00000
     20     -19.6912      2.00000
     21     -19.5785      2.00000
     22     -19.5607      2.00000
     23     -19.5499      2.00000
     24     -19.5411      2.00000
     25     -19.5149      2.00000
     26     -19.4892      2.00000
     27     -19.4736      2.00000
     28     -19.4713      2.00000
     29     -14.4674      2.00000
     30     -14.4661      2.00000
     31     -14.4636      2.00000
     32     -14.4624      2.00000
     33      -9.9226      2.00000
     34      -9.8927      2.00000
     35      -9.8399      2.00000
     36      -9.8116      2.00000
     37      -9.7191      2.00000
     38      -9.6565      2.00000
     39      -9.6421      2.00000
     40      -9.6176      2.00000
     41      -9.2389      2.00000
     42      -9.1813      2.00000
     43      -9.0573      2.00000
     44      -9.0244      2.00000
     45      -8.6164      2.00000
     46      -8.6058      2.00000
     47      -8.5911      2.00000
     48      -8.5802      2.00000
     49      -8.4782      2.00000
     50      -8.4158      2.00000
     51      -8.2976      2.00000
     52      -8.2568      2.00000
     53      -8.2406      2.00000
     54      -8.1855      2.00000
     55      -8.1074      2.00000
     56      -7.9649      2.00000
     57      -7.5917      2.00000
     58      -7.5272      2.00000
     59      -7.4514      2.00000
     60      -7.4186      2.00000
     61      -7.4182      2.00000
     62      -7.3911      2.00000
     63      -7.3867      2.00000
     64      -7.3544      2.00000
     65      -7.1417      2.00000
     66      -7.1295      2.00000
     67      -7.0783      2.00000
     68      -7.0557      2.00000
     69      -6.7830      2.00000
     70      -6.7288      2.00000
     71      -6.6839      2.00000
     72      -6.6346      2.00000
     73      -6.5880      2.00000
     74      -6.5614      2.00000
     75      -6.4227      2.00000
     76      -6.3949      2.00000
     77      -6.3061      2.00000
     78      -6.2467      2.00000
     79      -6.2126      2.00000
     80      -6.1388      2.00000
     81      -5.9831      2.00000
     82      -5.8489      2.00000
     83      -5.8426      2.00000
     84      -5.7279      2.00000
     85      -5.6913      2.00000
     86      -5.6163      2.00000
     87      -5.5836      2.00000
     88      -5.5573      2.00000
     89      -5.5081      2.00000
     90      -5.4918      2.00000
     91      -5.4298      2.00000
     92      -5.4174      2.00000
     93      -5.1959      2.00000
     94      -5.1633      2.00000
     95      -5.1492      2.00000
     96      -5.0759      2.00000
     97      -4.8650      2.00000
     98      -4.8116      2.00000
     99      -4.7864      2.00000
    100      -4.6901      2.00000
    101      -4.6795      2.00000
    102      -4.6266      2.00000
    103      -4.6245      2.00000
    104      -4.5686      2.00000
    105      -4.5653      2.00000
    106      -4.5118      2.00000
    107      -4.4950      2.00000
    108      -4.4375      2.00000
    109      -4.2508      2.00000
    110      -4.2292      2.00000
    111      -4.1598      2.00000
    112      -4.1441      2.00000
    113      -4.1043      2.00000
    114      -4.0451      2.00000
    115      -4.0243      2.00000
    116      -3.9784      2.00000
    117      -3.6306      2.00000
    118      -3.2885      2.00000
    119      -3.2719      2.00000
    120      -3.1070      2.00000
    121      -2.6445      2.00000
    122      -2.6423      2.00000
    123      -2.5922      2.00000
    124      -2.5394      2.00000
    125      -2.4785      2.00000
    126      -2.4319      2.00000
    127      -2.4000      2.00000
    128      -2.3960      2.00000
    129      -2.3100      2.00000
    130      -2.2703      2.00000
    131      -2.2409      2.00000
    132      -2.2003      2.00000
    133      -2.1933      2.00000
    134      -2.1642      2.00000
    135      -2.1450      2.00000
    136      -2.1199      2.00000
    137      -2.0771      2.00000
    138      -2.0131      2.00000
    139      -1.9754      2.00000
    140      -1.8600      2.00000
    141      -1.8549      2.00000
    142      -1.7265      2.00000
    143      -1.6651      2.00000
    144      -1.6588      2.00000
    145      -1.3642      2.00000
    146      -1.2937      2.00000
    147      -1.2848      2.00000
    148      -1.2707      2.00000
    149      -1.1883      2.00000
    150      -1.1791      2.00000
    151      -1.0911      2.00000
    152      -1.0397      2.00001
    153      -0.9922      2.00011
    154      -0.9057      2.00733
    155      -0.8499      2.04037
    156      -0.8218      2.06482
    157       3.6024      0.00000
    158       3.6734      0.00000
    159       3.7481      0.00000
    160       3.8150      0.00000
    161       3.8478      0.00000
    162       3.8715      0.00000
    163       3.9505      0.00000
    164       3.9859      0.00000
    165       4.0921      0.00000
    166       4.1529      0.00000
    167       4.2197      0.00000
    168       4.3336      0.00000
    169       4.8232      0.00000
    170       5.2866      0.00000
    171       5.2948      0.00000
    172       5.6489      0.00000
    173       6.0305      0.00000
    174       6.0915      0.00000
    175       6.2605      0.00000
    176       6.3017      0.00000
    177       6.5854      0.00000
    178       6.6037      0.00000
    179       6.7456      0.00000
    180       6.8534      0.00000
    181       6.9318      0.00000
    182       7.0515      0.00000
    183       7.1406      0.00000
    184       7.2944      0.00000
    185       7.4430      0.00000
    186       7.5849      0.00000
    187       7.6287      0.00000
    188       7.8727      0.00000
    189       7.9654      0.00000
    190       7.9938      0.00000
    191       8.1656      0.00000
    192       8.1946      0.00000
    193       8.3427      0.00000
    194       8.4229      0.00000
    195       8.4666      0.00000
    196       8.5266      0.00000
    197       8.6275      0.00000
    198       8.6989      0.00000
    199       8.7918      0.00000
    200       8.9008      0.00000
    201       8.9999      0.00000
    202       9.1222      0.00000
    203       9.1640      0.00000
    204       9.2247      0.00000
    205       9.2480      0.00000
    206       9.3019      0.00000
    207       9.3238      0.00000
    208       9.5415      0.00000
    209       9.6541      0.00000
    210       9.7157      0.00000
    211       9.9731      0.00000
    212      10.0174      0.00000
    213      10.0666      0.00000
    214      10.0983      0.00000
    215      10.1384      0.00000
    216      10.1571      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0391      2.00000
      2     -22.0121      2.00000
      3     -21.9332      2.00000
      4     -21.9315      2.00000
      5     -21.9008      2.00000
      6     -21.8936      2.00000
      7     -21.8286      2.00000
      8     -21.8234      2.00000
      9     -21.8068      2.00000
     10     -21.7993      2.00000
     11     -21.7891      2.00000
     12     -21.7736      2.00000
     13     -20.0363      2.00000
     14     -20.0325      2.00000
     15     -20.0320      2.00000
     16     -20.0303      2.00000
     17     -19.8133      2.00000
     18     -19.7784      2.00000
     19     -19.6557      2.00000
     20     -19.6467      2.00000
     21     -19.6378      2.00000
     22     -19.6328      2.00000
     23     -19.5343      2.00000
     24     -19.5293      2.00000
     25     -19.4990      2.00000
     26     -19.4783      2.00000
     27     -19.4736      2.00000
     28     -19.4707      2.00000
     29     -14.4672      2.00000
     30     -14.4664      2.00000
     31     -14.4633      2.00000
     32     -14.4625      2.00000
     33      -9.8473      2.00000
     34      -9.7955      2.00000
     35      -9.7742      2.00000
     36      -9.7057      2.00000
     37      -9.6741      2.00000
     38      -9.6403      2.00000
     39      -9.5746      2.00000
     40      -9.5260      2.00000
     41      -9.4225      2.00000
     42      -9.2925      2.00000
     43      -9.2448      2.00000
     44      -9.2050      2.00000
     45      -8.7101      2.00000
     46      -8.6989      2.00000
     47      -8.5814      2.00000
     48      -8.5763      2.00000
     49      -8.4439      2.00000
     50      -8.4262      2.00000
     51      -8.2611      2.00000
     52      -8.2545      2.00000
     53      -8.2107      2.00000
     54      -8.1800      2.00000
     55      -8.0518      2.00000
     56      -7.9381      2.00000
     57      -7.5541      2.00000
     58      -7.5179      2.00000
     59      -7.4886      2.00000
     60      -7.4618      2.00000
     61      -7.4227      2.00000
     62      -7.3786      2.00000
     63      -7.3588      2.00000
     64      -7.3416      2.00000
     65      -7.1015      2.00000
     66      -7.0980      2.00000
     67      -7.0715      2.00000
     68      -7.0379      2.00000
     69      -6.7303      2.00000
     70      -6.6748      2.00000
     71      -6.6703      2.00000
     72      -6.6209      2.00000
     73      -6.5944      2.00000
     74      -6.5824      2.00000
     75      -6.4889      2.00000
     76      -6.4847      2.00000
     77      -6.3048      2.00000
     78      -6.3014      2.00000
     79      -6.2250      2.00000
     80      -6.2186      2.00000
     81      -6.0024      2.00000
     82      -5.9207      2.00000
     83      -5.7784      2.00000
     84      -5.7521      2.00000
     85      -5.6543      2.00000
     86      -5.5928      2.00000
     87      -5.5798      2.00000
     88      -5.5474      2.00000
     89      -5.5113      2.00000
     90      -5.4609      2.00000
     91      -5.4120      2.00000
     92      -5.3730      2.00000
     93      -5.2145      2.00000
     94      -5.1990      2.00000
     95      -5.1015      2.00000
     96      -5.0979      2.00000
     97      -4.8523      2.00000
     98      -4.8313      2.00000
     99      -4.7714      2.00000
    100      -4.7235      2.00000
    101      -4.6764      2.00000
    102      -4.6628      2.00000
    103      -4.6125      2.00000
    104      -4.5615      2.00000
    105      -4.5481      2.00000
    106      -4.5125      2.00000
    107      -4.4853      2.00000
    108      -4.4493      2.00000
    109      -4.2619      2.00000
    110      -4.2409      2.00000
    111      -4.2065      2.00000
    112      -4.2031      2.00000
    113      -4.1600      2.00000
    114      -4.0608      2.00000
    115      -4.0587      2.00000
    116      -4.0023      2.00000
    117      -3.4912      2.00000
    118      -3.2128      2.00000
    119      -3.0643      2.00000
    120      -2.9921      2.00000
    121      -2.6185      2.00000
    122      -2.6127      2.00000
    123      -2.5438      2.00000
    124      -2.5339      2.00000
    125      -2.4469      2.00000
    126      -2.4232      2.00000
    127      -2.4092      2.00000
    128      -2.3030      2.00000
    129      -2.3020      2.00000
    130      -2.2636      2.00000
    131      -2.2499      2.00000
    132      -2.1940      2.00000
    133      -2.1839      2.00000
    134      -2.1646      2.00000
    135      -2.1170      2.00000
    136      -2.1046      2.00000
    137      -2.0172      2.00000
    138      -2.0165      2.00000
    139      -1.9460      2.00000
    140      -1.9213      2.00000
    141      -1.8358      2.00000
    142      -1.8175      2.00000
    143      -1.7743      2.00000
    144      -1.7214      2.00000
    145      -1.4762      2.00000
    146      -1.4472      2.00000
    147      -1.2749      2.00000
    148      -1.2669      2.00000
    149      -1.1784      2.00000
    150      -1.1443      2.00000
    151      -1.0645      2.00000
    152      -1.0283      2.00001
    153      -1.0064      2.00005
    154      -0.8848      2.01535
    155      -0.8638      2.02869
    156      -0.8229      2.06405
    157       3.5482      0.00000
    158       3.5726      0.00000
    159       3.7215      0.00000
    160       3.7602      0.00000
    161       3.8017      0.00000
    162       3.8606      0.00000
    163       3.9232      0.00000
    164       3.9594      0.00000
    165       4.1971      0.00000
    166       4.2067      0.00000
    167       4.2892      0.00000
    168       4.3676      0.00000
    169       4.9106      0.00000
    170       5.3492      0.00000
    171       5.5831      0.00000
    172       5.7682      0.00000
    173       6.0291      0.00000
    174       6.1436      0.00000
    175       6.1589      0.00000
    176       6.3167      0.00000
    177       6.3354      0.00000
    178       6.4090      0.00000
    179       6.5736      0.00000
    180       6.7095      0.00000
    181       6.9473      0.00000
    182       6.9762      0.00000
    183       7.1244      0.00000
    184       7.1970      0.00000
    185       7.6631      0.00000
    186       7.6800      0.00000
    187       7.8125      0.00000
    188       7.9199      0.00000
    189       7.9341      0.00000
    190       8.0574      0.00000
    191       8.0896      0.00000
    192       8.1274      0.00000
    193       8.2229      0.00000
    194       8.2393      0.00000
    195       8.3901      0.00000
    196       8.5049      0.00000
    197       8.5438      0.00000
    198       8.6669      0.00000
    199       8.8129      0.00000
    200       8.8983      0.00000
    201       8.9029      0.00000
    202       9.0856      0.00000
    203       9.1806      0.00000
    204       9.2037      0.00000
    205       9.2537      0.00000
    206       9.4719      0.00000
    207       9.5531      0.00000
    208       9.6830      0.00000
    209       9.7495      0.00000
    210       9.8062      0.00000
    211       9.8831      0.00000
    212       9.9198      0.00000
    213       9.9877      0.00000
    214      10.0891      0.00000
    215      10.1231      0.00000
    216      10.2161      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0173      2.00000
      2     -21.9941      2.00000
      3     -21.9663      2.00000
      4     -21.9529      2.00000
      5     -21.8783      2.00000
      6     -21.8762      2.00000
      7     -21.8422      2.00000
      8     -21.8354      2.00000
      9     -21.8119      2.00000
     10     -21.8012      2.00000
     11     -21.7849      2.00000
     12     -21.7756      2.00000
     13     -20.0351      2.00000
     14     -20.0332      2.00000
     15     -20.0319      2.00000
     16     -20.0303      2.00000
     17     -19.7784      2.00000
     18     -19.7496      2.00000
     19     -19.7003      2.00000
     20     -19.6830      2.00000
     21     -19.6025      2.00000
     22     -19.6018      2.00000
     23     -19.5466      2.00000
     24     -19.5446      2.00000
     25     -19.5062      2.00000
     26     -19.5008      2.00000
     27     -19.4691      2.00000
     28     -19.4633      2.00000
     29     -14.4662      2.00000
     30     -14.4652      2.00000
     31     -14.4642      2.00000
     32     -14.4633      2.00000
     33      -9.8377      2.00000
     34      -9.8063      2.00000
     35      -9.7555      2.00000
     36      -9.7154      2.00000
     37      -9.6382      2.00000
     38      -9.6286      2.00000
     39      -9.5860      2.00000
     40      -9.5587      2.00000
     41      -9.3849      2.00000
     42      -9.2986      2.00000
     43      -9.2662      2.00000
     44      -9.2216      2.00000
     45      -8.7181      2.00000
     46      -8.7108      2.00000
     47      -8.5851      2.00000
     48      -8.5798      2.00000
     49      -8.4094      2.00000
     50      -8.3588      2.00000
     51      -8.3020      2.00000
     52      -8.2696      2.00000
     53      -8.2089      2.00000
     54      -8.1348      2.00000
     55      -8.1103      2.00000
     56      -7.9858      2.00000
     57      -7.5386      2.00000
     58      -7.5192      2.00000
     59      -7.4924      2.00000
     60      -7.4696      2.00000
     61      -7.3983      2.00000
     62      -7.3753      2.00000
     63      -7.3629      2.00000
     64      -7.3443      2.00000
     65      -7.0976      2.00000
     66      -7.0878      2.00000
     67      -7.0754      2.00000
     68      -7.0475      2.00000
     69      -6.7512      2.00000
     70      -6.6861      2.00000
     71      -6.6781      2.00000
     72      -6.6438      2.00000
     73      -6.5739      2.00000
     74      -6.5537      2.00000
     75      -6.4765      2.00000
     76      -6.4295      2.00000
     77      -6.3228      2.00000
     78      -6.3086      2.00000
     79      -6.2450      2.00000
     80      -6.2017      2.00000
     81      -5.9886      2.00000
     82      -5.9269      2.00000
     83      -5.8107      2.00000
     84      -5.7800      2.00000
     85      -5.6417      2.00000
     86      -5.6085      2.00000
     87      -5.5740      2.00000
     88      -5.5397      2.00000
     89      -5.5034      2.00000
     90      -5.4856      2.00000
     91      -5.4179      2.00000
     92      -5.3653      2.00000
     93      -5.2259      2.00000
     94      -5.1673      2.00000
     95      -5.1201      2.00000
     96      -5.1052      2.00000
     97      -4.8882      2.00000
     98      -4.8302      2.00000
     99      -4.7763      2.00000
    100      -4.7386      2.00000
    101      -4.6968      2.00000
    102      -4.6694      2.00000
    103      -4.6256      2.00000
    104      -4.6129      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4262      2.00000
    109      -4.2661      2.00000
    110      -4.2483      2.00000
    111      -4.2409      2.00000
    112      -4.2169      2.00000
    113      -4.1155      2.00000
    114      -4.0419      2.00000
    115      -4.0115      2.00000
    116      -3.8817      2.00000
    117      -3.3347      2.00000
    118      -3.1312      2.00000
    119      -2.9355      2.00000
    120      -2.8809      2.00000
    121      -2.8042      2.00000
    122      -2.7642      2.00000
    123      -2.6224      2.00000
    124      -2.5361      2.00000
    125      -2.4781      2.00000
    126      -2.4235      2.00000
    127      -2.3660      2.00000
    128      -2.3340      2.00000
    129      -2.2981      2.00000
    130      -2.2731      2.00000
    131      -2.2436      2.00000
    132      -2.2125      2.00000
    133      -2.1748      2.00000
    134      -2.1126      2.00000
    135      -2.0782      2.00000
    136      -2.0483      2.00000
    137      -2.0131      2.00000
    138      -1.9908      2.00000
    139      -1.9608      2.00000
    140      -1.9291      2.00000
    141      -1.8611      2.00000
    142      -1.8003      2.00000
    143      -1.7542      2.00000
    144      -1.7384      2.00000
    145      -1.4823      2.00000
    146      -1.4479      2.00000
    147      -1.3476      2.00000
    148      -1.2875      2.00000
    149      -1.2333      2.00000
    150      -1.1692      2.00000
    151      -1.1341      2.00000
    152      -1.1051      2.00000
    153      -0.9543      2.00087
    154      -0.8919      2.01211
    155      -0.8302      2.05823
    156      -0.7742      2.02500
    157       3.5952      0.00000
    158       3.6407      0.00000
    159       3.7016      0.00000
    160       3.7615      0.00000
    161       3.8254      0.00000
    162       3.8755      0.00000
    163       3.9050      0.00000
    164       3.9482      0.00000
    165       4.1309      0.00000
    166       4.2146      0.00000
    167       4.2617      0.00000
    168       4.3315      0.00000
    169       5.0678      0.00000
    170       5.4356      0.00000
    171       5.5029      0.00000
    172       5.7118      0.00000
    173       5.8469      0.00000
    174       5.9907      0.00000
    175       6.0464      0.00000
    176       6.1667      0.00000
    177       6.3457      0.00000
    178       6.3967      0.00000
    179       6.4602      0.00000
    180       6.6035      0.00000
    181       7.0549      0.00000
    182       7.1062      0.00000
    183       7.2713      0.00000
    184       7.3396      0.00000
    185       7.6631      0.00000
    186       7.7630      0.00000
    187       7.8569      0.00000
    188       7.9508      0.00000
    189       8.0370      0.00000
    190       8.0668      0.00000
    191       8.1394      0.00000
    192       8.2202      0.00000
    193       8.3389      0.00000
    194       8.3677      0.00000
    195       8.4308      0.00000
    196       8.4830      0.00000
    197       8.6112      0.00000
    198       8.6637      0.00000
    199       8.8248      0.00000
    200       8.9482      0.00000
    201       9.0503      0.00000
    202       9.1145      0.00000
    203       9.1684      0.00000
    204       9.2738      0.00000
    205       9.3014      0.00000
    206       9.4132      0.00000
    207       9.5106      0.00000
    208       9.5689      0.00000
    209       9.6641      0.00000
    210       9.7427      0.00000
    211       9.8144      0.00000
    212       9.8941      0.00000
    213       9.9892      0.00000
    214      10.0292      0.00000
    215      10.1084      0.00000
    216      10.1518      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0435      2.00000
      2     -22.0051      2.00000
      3     -21.9832      2.00000
      4     -21.9608      2.00000
      5     -21.8563      2.00000
      6     -21.8539      2.00000
      7     -21.8358      2.00000
      8     -21.8292      2.00000
      9     -21.8066      2.00000
     10     -21.7998      2.00000
     11     -21.7816      2.00000
     12     -21.7712      2.00000
     13     -20.0385      2.00000
     14     -20.0340      2.00000
     15     -20.0329      2.00000
     16     -20.0309      2.00000
     17     -19.8039      2.00000
     18     -19.7605      2.00000
     19     -19.7131      2.00000
     20     -19.6912      2.00000
     21     -19.5785      2.00000
     22     -19.5607      2.00000
     23     -19.5499      2.00000
     24     -19.5410      2.00000
     25     -19.5149      2.00000
     26     -19.4893      2.00000
     27     -19.4736      2.00000
     28     -19.4713      2.00000
     29     -14.4675      2.00000
     30     -14.4661      2.00000
     31     -14.4636      2.00000
     32     -14.4624      2.00000
     33      -9.9227      2.00000
     34      -9.8924      2.00000
     35      -9.8404      2.00000
     36      -9.8114      2.00000
     37      -9.7190      2.00000
     38      -9.6565      2.00000
     39      -9.6424      2.00000
     40      -9.6173      2.00000
     41      -9.2386      2.00000
     42      -9.1814      2.00000
     43      -9.0573      2.00000
     44      -9.0246      2.00000
     45      -8.6162      2.00000
     46      -8.6056      2.00000
     47      -8.5911      2.00000
     48      -8.5805      2.00000
     49      -8.4781      2.00000
     50      -8.4167      2.00000
     51      -8.2989      2.00000
     52      -8.2553      2.00000
     53      -8.2362      2.00000
     54      -8.1879      2.00000
     55      -8.1099      2.00000
     56      -7.9638      2.00000
     57      -7.5916      2.00000
     58      -7.5275      2.00000
     59      -7.4518      2.00000
     60      -7.4187      2.00000
     61      -7.4176      2.00000
     62      -7.3907      2.00000
     63      -7.3868      2.00000
     64      -7.3547      2.00000
     65      -7.1425      2.00000
     66      -7.1293      2.00000
     67      -7.0773      2.00000
     68      -7.0561      2.00000
     69      -6.7821      2.00000
     70      -6.7304      2.00000
     71      -6.6820      2.00000
     72      -6.6353      2.00000
     73      -6.5876      2.00000
     74      -6.5626      2.00000
     75      -6.4220      2.00000
     76      -6.3957      2.00000
     77      -6.3059      2.00000
     78      -6.2465      2.00000
     79      -6.2124      2.00000
     80      -6.1389      2.00000
     81      -5.9825      2.00000
     82      -5.8491      2.00000
     83      -5.8427      2.00000
     84      -5.7276      2.00000
     85      -5.6918      2.00000
     86      -5.6168      2.00000
     87      -5.5832      2.00000
     88      -5.5571      2.00000
     89      -5.5084      2.00000
     90      -5.4915      2.00000
     91      -5.4293      2.00000
     92      -5.4177      2.00000
     93      -5.1959      2.00000
     94      -5.1630      2.00000
     95      -5.1489      2.00000
     96      -5.0765      2.00000
     97      -4.8653      2.00000
     98      -4.8113      2.00000
     99      -4.7862      2.00000
    100      -4.6901      2.00000
    101      -4.6795      2.00000
    102      -4.6266      2.00000
    103      -4.6246      2.00000
    104      -4.5688      2.00000
    105      -4.5652      2.00000
    106      -4.5117      2.00000
    107      -4.4949      2.00000
    108      -4.4376      2.00000
    109      -4.2509      2.00000
    110      -4.2291      2.00000
    111      -4.1599      2.00000
    112      -4.1440      2.00000
    113      -4.1042      2.00000
    114      -4.0453      2.00000
    115      -4.0241      2.00000
    116      -3.9785      2.00000
    117      -3.6306      2.00000
    118      -3.2885      2.00000
    119      -3.2718      2.00000
    120      -3.1071      2.00000
    121      -2.6446      2.00000
    122      -2.6422      2.00000
    123      -2.5921      2.00000
    124      -2.5396      2.00000
    125      -2.4781      2.00000
    126      -2.4319      2.00000
    127      -2.4005      2.00000
    128      -2.3959      2.00000
    129      -2.3094      2.00000
    130      -2.2708      2.00000
    131      -2.2415      2.00000
    132      -2.2003      2.00000
    133      -2.1935      2.00000
    134      -2.1639      2.00000
    135      -2.1446      2.00000
    136      -2.1199      2.00000
    137      -2.0767      2.00000
    138      -2.0136      2.00000
    139      -1.9755      2.00000
    140      -1.8596      2.00000
    141      -1.8552      2.00000
    142      -1.7265      2.00000
    143      -1.6646      2.00000
    144      -1.6592      2.00000
    145      -1.3643      2.00000
    146      -1.2934      2.00000
    147      -1.2850      2.00000
    148      -1.2706      2.00000
    149      -1.1882      2.00000
    150      -1.1793      2.00000
    151      -1.0914      2.00000
    152      -1.0396      2.00001
    153      -0.9918      2.00012
    154      -0.9058      2.00731
    155      -0.8501      2.04020
    156      -0.8217      2.06489
    157       3.6024      0.00000
    158       3.6734      0.00000
    159       3.7482      0.00000
    160       3.8148      0.00000
    161       3.8478      0.00000
    162       3.8715      0.00000
    163       3.9507      0.00000
    164       3.9858      0.00000
    165       4.0921      0.00000
    166       4.1528      0.00000
    167       4.2198      0.00000
    168       4.3336      0.00000
    169       4.8233      0.00000
    170       5.2864      0.00000
    171       5.2946      0.00000
    172       5.6493      0.00000
    173       6.0297      0.00000
    174       6.0919      0.00000
    175       6.2619      0.00000
    176       6.3018      0.00000
    177       6.5846      0.00000
    178       6.6027      0.00000
    179       6.7461      0.00000
    180       6.8533      0.00000
    181       6.9322      0.00000
    182       7.0519      0.00000
    183       7.1392      0.00000
    184       7.2954      0.00000
    185       7.4444      0.00000
    186       7.5844      0.00000
    187       7.6269      0.00000
    188       7.8724      0.00000
    189       7.9665      0.00000
    190       7.9961      0.00000
    191       8.1619      0.00000
    192       8.1961      0.00000
    193       8.3435      0.00000
    194       8.4195      0.00000
    195       8.4642      0.00000
    196       8.5309      0.00000
    197       8.6282      0.00000
    198       8.6986      0.00000
    199       8.7896      0.00000
    200       8.9019      0.00000
    201       9.0056      0.00000
    202       9.1247      0.00000
    203       9.1614      0.00000
    204       9.2245      0.00000
    205       9.2498      0.00000
    206       9.2967      0.00000
    207       9.3246      0.00000
    208       9.5370      0.00000
    209       9.6567      0.00000
    210       9.7167      0.00000
    211       9.9638      0.00000
    212      10.0142      0.00000
    213      10.0686      0.00000
    214      10.1001      0.00000
    215      10.1421      0.00000
    216      10.1608      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0173      2.00000
      2     -21.9941      2.00000
      3     -21.9663      2.00000
      4     -21.9528      2.00000
      5     -21.8786      2.00000
      6     -21.8760      2.00000
      7     -21.8424      2.00000
      8     -21.8352      2.00000
      9     -21.8120      2.00000
     10     -21.8011      2.00000
     11     -21.7853      2.00000
     12     -21.7753      2.00000
     13     -20.0352      2.00000
     14     -20.0329      2.00000
     15     -20.0319      2.00000
     16     -20.0304      2.00000
     17     -19.7784      2.00000
     18     -19.7495      2.00000
     19     -19.7002      2.00000
     20     -19.6830      2.00000
     21     -19.6026      2.00000
     22     -19.6018      2.00000
     23     -19.5468      2.00000
     24     -19.5446      2.00000
     25     -19.5064      2.00000
     26     -19.5005      2.00000
     27     -19.4683      2.00000
     28     -19.4641      2.00000
     29     -14.4662      2.00000
     30     -14.4652      2.00000
     31     -14.4641      2.00000
     32     -14.4633      2.00000
     33      -9.8380      2.00000
     34      -9.8058      2.00000
     35      -9.7560      2.00000
     36      -9.7149      2.00000
     37      -9.6385      2.00000
     38      -9.6287      2.00000
     39      -9.5860      2.00000
     40      -9.5586      2.00000
     41      -9.3850      2.00000
     42      -9.2988      2.00000
     43      -9.2664      2.00000
     44      -9.2211      2.00000
     45      -8.7220      2.00000
     46      -8.7065      2.00000
     47      -8.5886      2.00000
     48      -8.5767      2.00000
     49      -8.4105      2.00000
     50      -8.3567      2.00000
     51      -8.3011      2.00000
     52      -8.2723      2.00000
     53      -8.2100      2.00000
     54      -8.1345      2.00000
     55      -8.1080      2.00000
     56      -7.9865      2.00000
     57      -7.5384      2.00000
     58      -7.5195      2.00000
     59      -7.4926      2.00000
     60      -7.4695      2.00000
     61      -7.3984      2.00000
     62      -7.3751      2.00000
     63      -7.3632      2.00000
     64      -7.3443      2.00000
     65      -7.0974      2.00000
     66      -7.0902      2.00000
     67      -7.0733      2.00000
     68      -7.0467      2.00000
     69      -6.7513      2.00000
     70      -6.6871      2.00000
     71      -6.6761      2.00000
     72      -6.6448      2.00000
     73      -6.5743      2.00000
     74      -6.5534      2.00000
     75      -6.4770      2.00000
     76      -6.4292      2.00000
     77      -6.3229      2.00000
     78      -6.3085      2.00000
     79      -6.2452      2.00000
     80      -6.2019      2.00000
     81      -5.9884      2.00000
     82      -5.9264      2.00000
     83      -5.8121      2.00000
     84      -5.7785      2.00000
     85      -5.6422      2.00000
     86      -5.6084      2.00000
     87      -5.5741      2.00000
     88      -5.5401      2.00000
     89      -5.5038      2.00000
     90      -5.4849      2.00000
     91      -5.4173      2.00000
     92      -5.3661      2.00000
     93      -5.2263      2.00000
     94      -5.1644      2.00000
     95      -5.1202      2.00000
     96      -5.1065      2.00000
     97      -4.8894      2.00000
     98      -4.8300      2.00000
     99      -4.7765      2.00000
    100      -4.7387      2.00000
    101      -4.6967      2.00000
    102      -4.6695      2.00000
    103      -4.6252      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5140      2.00000
    107      -4.4628      2.00000
    108      -4.4262      2.00000
    109      -4.2661      2.00000
    110      -4.2485      2.00000
    111      -4.2412      2.00000
    112      -4.2167      2.00000
    113      -4.1158      2.00000
    114      -4.0412      2.00000
    115      -4.0112      2.00000
    116      -3.8818      2.00000
    117      -3.3348      2.00000
    118      -3.1310      2.00000
    119      -2.9354      2.00000
    120      -2.8810      2.00000
    121      -2.8048      2.00000
    122      -2.7646      2.00000
    123      -2.6226      2.00000
    124      -2.5360      2.00000
    125      -2.4783      2.00000
    126      -2.4232      2.00000
    127      -2.3660      2.00000
    128      -2.3340      2.00000
    129      -2.2976      2.00000
    130      -2.2731      2.00000
    131      -2.2432      2.00000
    132      -2.2125      2.00000
    133      -2.1746      2.00000
    134      -2.1127      2.00000
    135      -2.0783      2.00000
    136      -2.0484      2.00000
    137      -2.0132      2.00000
    138      -1.9905      2.00000
    139      -1.9610      2.00000
    140      -1.9286      2.00000
    141      -1.8614      2.00000
    142      -1.8004      2.00000
    143      -1.7547      2.00000
    144      -1.7383      2.00000
    145      -1.4820      2.00000
    146      -1.4483      2.00000
    147      -1.3479      2.00000
    148      -1.2882      2.00000
    149      -1.2332      2.00000
    150      -1.1682      2.00000
    151      -1.1338      2.00000
    152      -1.1043      2.00000
    153      -0.9558      2.00081
    154      -0.8913      2.01237
    155      -0.8300      2.05839
    156      -0.7745      2.02585
    157       3.5955      0.00000
    158       3.6404      0.00000
    159       3.7014      0.00000
    160       3.7616      0.00000
    161       3.8258      0.00000
    162       3.8752      0.00000
    163       3.9051      0.00000
    164       3.9482      0.00000
    165       4.1307      0.00000
    166       4.2145      0.00000
    167       4.2622      0.00000
    168       4.3312      0.00000
    169       5.0682      0.00000
    170       5.4349      0.00000
    171       5.5030      0.00000
    172       5.7119      0.00000
    173       5.8465      0.00000
    174       5.9907      0.00000
    175       6.0469      0.00000
    176       6.1669      0.00000
    177       6.3458      0.00000
    178       6.3971      0.00000
    179       6.4592      0.00000
    180       6.6033      0.00000
    181       7.0565      0.00000
    182       7.1060      0.00000
    183       7.2698      0.00000
    184       7.3406      0.00000
    185       7.6633      0.00000
    186       7.7641      0.00000
    187       7.8534      0.00000
    188       7.9508      0.00000
    189       8.0360      0.00000
    190       8.0700      0.00000
    191       8.1412      0.00000
    192       8.2202      0.00000
    193       8.3405      0.00000
    194       8.3706      0.00000
    195       8.4281      0.00000
    196       8.4782      0.00000
    197       8.6130      0.00000
    198       8.6627      0.00000
    199       8.8269      0.00000
    200       8.9428      0.00000
    201       9.0507      0.00000
    202       9.1155      0.00000
    203       9.1672      0.00000
    204       9.2725      0.00000
    205       9.3042      0.00000
    206       9.4112      0.00000
    207       9.5128      0.00000
    208       9.5713      0.00000
    209       9.6623      0.00000
    210       9.7445      0.00000
    211       9.8134      0.00000
    212       9.9016      0.00000
    213       9.9862      0.00000
    214      10.0234      0.00000
    215      10.1091      0.00000
    216      10.1481      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0391      2.00000
      2     -22.0122      2.00000
      3     -21.9332      2.00000
      4     -21.9314      2.00000
      5     -21.9003      2.00000
      6     -21.8940      2.00000
      7     -21.8298      2.00000
      8     -21.8229      2.00000
      9     -21.8060      2.00000
     10     -21.7995      2.00000
     11     -21.7889      2.00000
     12     -21.7739      2.00000
     13     -20.0362      2.00000
     14     -20.0327      2.00000
     15     -20.0321      2.00000
     16     -20.0302      2.00000
     17     -19.8132      2.00000
     18     -19.7786      2.00000
     19     -19.6554      2.00000
     20     -19.6467      2.00000
     21     -19.6376      2.00000
     22     -19.6331      2.00000
     23     -19.5333      2.00000
     24     -19.5309      2.00000
     25     -19.4979      2.00000
     26     -19.4785      2.00000
     27     -19.4735      2.00000
     28     -19.4709      2.00000
     29     -14.4672      2.00000
     30     -14.4664      2.00000
     31     -14.4633      2.00000
     32     -14.4625      2.00000
     33      -9.8459      2.00000
     34      -9.7955      2.00000
     35      -9.7762      2.00000
     36      -9.7066      2.00000
     37      -9.6747      2.00000
     38      -9.6384      2.00000
     39      -9.5736      2.00000
     40      -9.5264      2.00000
     41      -9.4219      2.00000
     42      -9.2936      2.00000
     43      -9.2450      2.00000
     44      -9.2046      2.00000
     45      -8.7107      2.00000
     46      -8.6987      2.00000
     47      -8.5810      2.00000
     48      -8.5757      2.00000
     49      -8.4435      2.00000
     50      -8.4275      2.00000
     51      -8.2637      2.00000
     52      -8.2529      2.00000
     53      -8.2064      2.00000
     54      -8.1818      2.00000
     55      -8.0538      2.00000
     56      -7.9371      2.00000
     57      -7.5540      2.00000
     58      -7.5180      2.00000
     59      -7.4889      2.00000
     60      -7.4618      2.00000
     61      -7.4221      2.00000
     62      -7.3791      2.00000
     63      -7.3579      2.00000
     64      -7.3422      2.00000
     65      -7.1014      2.00000
     66      -7.0983      2.00000
     67      -7.0728      2.00000
     68      -7.0364      2.00000
     69      -6.7302      2.00000
     70      -6.6744      2.00000
     71      -6.6707      2.00000
     72      -6.6209      2.00000
     73      -6.5945      2.00000
     74      -6.5822      2.00000
     75      -6.4885      2.00000
     76      -6.4864      2.00000
     77      -6.3042      2.00000
     78      -6.3007      2.00000
     79      -6.2251      2.00000
     80      -6.2186      2.00000
     81      -6.0024      2.00000
     82      -5.9211      2.00000
     83      -5.7784      2.00000
     84      -5.7519      2.00000
     85      -5.6541      2.00000
     86      -5.5925      2.00000
     87      -5.5805      2.00000
     88      -5.5473      2.00000
     89      -5.5110      2.00000
     90      -5.4614      2.00000
     91      -5.4116      2.00000
     92      -5.3730      2.00000
     93      -5.2146      2.00000
     94      -5.1985      2.00000
     95      -5.1016      2.00000
     96      -5.0985      2.00000
     97      -4.8523      2.00000
     98      -4.8309      2.00000
     99      -4.7715      2.00000
    100      -4.7235      2.00000
    101      -4.6766      2.00000
    102      -4.6629      2.00000
    103      -4.6125      2.00000
    104      -4.5615      2.00000
    105      -4.5481      2.00000
    106      -4.5125      2.00000
    107      -4.4853      2.00000
    108      -4.4492      2.00000
    109      -4.2619      2.00000
    110      -4.2410      2.00000
    111      -4.2064      2.00000
    112      -4.2027      2.00000
    113      -4.1603      2.00000
    114      -4.0606      2.00000
    115      -4.0587      2.00000
    116      -4.0025      2.00000
    117      -3.4913      2.00000
    118      -3.2127      2.00000
    119      -3.0645      2.00000
    120      -2.9920      2.00000
    121      -2.6186      2.00000
    122      -2.6128      2.00000
    123      -2.5437      2.00000
    124      -2.5340      2.00000
    125      -2.4467      2.00000
    126      -2.4231      2.00000
    127      -2.4095      2.00000
    128      -2.3031      2.00000
    129      -2.3024      2.00000
    130      -2.2634      2.00000
    131      -2.2495      2.00000
    132      -2.1943      2.00000
    133      -2.1835      2.00000
    134      -2.1646      2.00000
    135      -2.1169      2.00000
    136      -2.1047      2.00000
    137      -2.0173      2.00000
    138      -2.0164      2.00000
    139      -1.9465      2.00000
    140      -1.9209      2.00000
    141      -1.8356      2.00000
    142      -1.8177      2.00000
    143      -1.7742      2.00000
    144      -1.7216      2.00000
    145      -1.4763      2.00000
    146      -1.4469      2.00000
    147      -1.2746      2.00000
    148      -1.2671      2.00000
    149      -1.1780      2.00000
    150      -1.1449      2.00000
    151      -1.0647      2.00000
    152      -1.0282      2.00001
    153      -1.0060      2.00005
    154      -0.8848      2.01536
    155      -0.8640      2.02851
    156      -0.8227      2.06415
    157       3.5481      0.00000
    158       3.5727      0.00000
    159       3.7212      0.00000
    160       3.7603      0.00000
    161       3.8020      0.00000
    162       3.8603      0.00000
    163       3.9233      0.00000
    164       3.9593      0.00000
    165       4.1964      0.00000
    166       4.2071      0.00000
    167       4.2898      0.00000
    168       4.3672      0.00000
    169       4.9104      0.00000
    170       5.3499      0.00000
    171       5.5833      0.00000
    172       5.7680      0.00000
    173       6.0273      0.00000
    174       6.1439      0.00000
    175       6.1569      0.00000
    176       6.3175      0.00000
    177       6.3363      0.00000
    178       6.4122      0.00000
    179       6.5722      0.00000
    180       6.7098      0.00000
    181       6.9484      0.00000
    182       6.9755      0.00000
    183       7.1234      0.00000
    184       7.1969      0.00000
    185       7.6623      0.00000
    186       7.6817      0.00000
    187       7.8114      0.00000
    188       7.9204      0.00000
    189       7.9301      0.00000
    190       8.0562      0.00000
    191       8.0911      0.00000
    192       8.1310      0.00000
    193       8.2212      0.00000
    194       8.2395      0.00000
    195       8.3921      0.00000
    196       8.5018      0.00000
    197       8.5418      0.00000
    198       8.6722      0.00000
    199       8.8139      0.00000
    200       8.8956      0.00000
    201       8.9057      0.00000
    202       9.0839      0.00000
    203       9.1801      0.00000
    204       9.2065      0.00000
    205       9.2531      0.00000
    206       9.4715      0.00000
    207       9.5516      0.00000
    208       9.6819      0.00000
    209       9.7511      0.00000
    210       9.8022      0.00000
    211       9.8830      0.00000
    212       9.9238      0.00000
    213       9.9933      0.00000
    214      10.0848      0.00000
    215      10.1221      0.00000
    216      10.2180      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0173      2.00000
      2     -21.9942      2.00000
      3     -21.9662      2.00000
      4     -21.9528      2.00000
      5     -21.8781      2.00000
      6     -21.8763      2.00000
      7     -21.8427      2.00000
      8     -21.8351      2.00000
      9     -21.8120      2.00000
     10     -21.8009      2.00000
     11     -21.7852      2.00000
     12     -21.7755      2.00000
     13     -20.0350      2.00000
     14     -20.0331      2.00000
     15     -20.0321      2.00000
     16     -20.0302      2.00000
     17     -19.7784      2.00000
     18     -19.7497      2.00000
     19     -19.7000      2.00000
     20     -19.6830      2.00000
     21     -19.6030      2.00000
     22     -19.6014      2.00000
     23     -19.5474      2.00000
     24     -19.5442      2.00000
     25     -19.5058      2.00000
     26     -19.5009      2.00000
     27     -19.4682      2.00000
     28     -19.4641      2.00000
     29     -14.4662      2.00000
     30     -14.4652      2.00000
     31     -14.4642      2.00000
     32     -14.4633      2.00000
     33      -9.8360      2.00000
     34      -9.8067      2.00000
     35      -9.7583      2.00000
     36      -9.7157      2.00000
     37      -9.6381      2.00000
     38      -9.6267      2.00000
     39      -9.5856      2.00000
     40      -9.5590      2.00000
     41      -9.3846      2.00000
     42      -9.2993      2.00000
     43      -9.2669      2.00000
     44      -9.2208      2.00000
     45      -8.7230      2.00000
     46      -8.7064      2.00000
     47      -8.5870      2.00000
     48      -8.5763      2.00000
     49      -8.4122      2.00000
     50      -8.3553      2.00000
     51      -8.2992      2.00000
     52      -8.2757      2.00000
     53      -8.2109      2.00000
     54      -8.1289      2.00000
     55      -8.1120      2.00000
     56      -7.9864      2.00000
     57      -7.5385      2.00000
     58      -7.5192      2.00000
     59      -7.4928      2.00000
     60      -7.4698      2.00000
     61      -7.3985      2.00000
     62      -7.3752      2.00000
     63      -7.3624      2.00000
     64      -7.3445      2.00000
     65      -7.0965      2.00000
     66      -7.0900      2.00000
     67      -7.0760      2.00000
     68      -7.0447      2.00000
     69      -6.7521      2.00000
     70      -6.6862      2.00000
     71      -6.6778      2.00000
     72      -6.6436      2.00000
     73      -6.5738      2.00000
     74      -6.5545      2.00000
     75      -6.4765      2.00000
     76      -6.4295      2.00000
     77      -6.3222      2.00000
     78      -6.3091      2.00000
     79      -6.2443      2.00000
     80      -6.2021      2.00000
     81      -5.9891      2.00000
     82      -5.9264      2.00000
     83      -5.8113      2.00000
     84      -5.7786      2.00000
     85      -5.6421      2.00000
     86      -5.6090      2.00000
     87      -5.5740      2.00000
     88      -5.5397      2.00000
     89      -5.5033      2.00000
     90      -5.4855      2.00000
     91      -5.4179      2.00000
     92      -5.3653      2.00000
     93      -5.2244      2.00000
     94      -5.1658      2.00000
     95      -5.1219      2.00000
     96      -5.1058      2.00000
     97      -4.8887      2.00000
     98      -4.8300      2.00000
     99      -4.7766      2.00000
    100      -4.7387      2.00000
    101      -4.6969      2.00000
    102      -4.6694      2.00000
    103      -4.6252      2.00000
    104      -4.6130      2.00000
    105      -4.5837      2.00000
    106      -4.5140      2.00000
    107      -4.4628      2.00000
    108      -4.4262      2.00000
    109      -4.2663      2.00000
    110      -4.2484      2.00000
    111      -4.2412      2.00000
    112      -4.2167      2.00000
    113      -4.1158      2.00000
    114      -4.0409      2.00000
    115      -4.0114      2.00000
    116      -3.8819      2.00000
    117      -3.3347      2.00000
    118      -3.1311      2.00000
    119      -2.9356      2.00000
    120      -2.8811      2.00000
    121      -2.8049      2.00000
    122      -2.7644      2.00000
    123      -2.6224      2.00000
    124      -2.5360      2.00000
    125      -2.4784      2.00000
    126      -2.4234      2.00000
    127      -2.3660      2.00000
    128      -2.3335      2.00000
    129      -2.2978      2.00000
    130      -2.2733      2.00000
    131      -2.2434      2.00000
    132      -2.2125      2.00000
    133      -2.1742      2.00000
    134      -2.1124      2.00000
    135      -2.0782      2.00000
    136      -2.0486      2.00000
    137      -2.0134      2.00000
    138      -1.9908      2.00000
    139      -1.9606      2.00000
    140      -1.9286      2.00000
    141      -1.8616      2.00000
    142      -1.8000      2.00000
    143      -1.7549      2.00000
    144      -1.7385      2.00000
    145      -1.4822      2.00000
    146      -1.4479      2.00000
    147      -1.3478      2.00000
    148      -1.2879      2.00000
    149      -1.2334      2.00000
    150      -1.1691      2.00000
    151      -1.1331      2.00000
    152      -1.1047      2.00000
    153      -0.9556      2.00082
    154      -0.8916      2.01224
    155      -0.8300      2.05844
    156      -0.7744      2.02551
    157       3.5954      0.00000
    158       3.6403      0.00000
    159       3.7014      0.00000
    160       3.7617      0.00000
    161       3.8260      0.00000
    162       3.8756      0.00000
    163       3.9048      0.00000
    164       3.9477      0.00000
    165       4.1304      0.00000
    166       4.2155      0.00000
    167       4.2621      0.00000
    168       4.3309      0.00000
    169       5.0679      0.00000
    170       5.4350      0.00000
    171       5.5037      0.00000
    172       5.7119      0.00000
    173       5.8466      0.00000
    174       5.9902      0.00000
    175       6.0462      0.00000
    176       6.1661      0.00000
    177       6.3459      0.00000
    178       6.3966      0.00000
    179       6.4615      0.00000
    180       6.6042      0.00000
    181       7.0547      0.00000
    182       7.1061      0.00000
    183       7.2684      0.00000
    184       7.3420      0.00000
    185       7.6650      0.00000
    186       7.7623      0.00000
    187       7.8512      0.00000
    188       7.9527      0.00000
    189       8.0377      0.00000
    190       8.0700      0.00000
    191       8.1398      0.00000
    192       8.2199      0.00000
    193       8.3388      0.00000
    194       8.3686      0.00000
    195       8.4303      0.00000
    196       8.4811      0.00000
    197       8.6115      0.00000
    198       8.6666      0.00000
    199       8.8256      0.00000
    200       8.9420      0.00000
    201       9.0481      0.00000
    202       9.1137      0.00000
    203       9.1699      0.00000
    204       9.2721      0.00000
    205       9.3062      0.00000
    206       9.4115      0.00000
    207       9.5103      0.00000
    208       9.5718      0.00000
    209       9.6642      0.00000
    210       9.7480      0.00000
    211       9.8114      0.00000
    212       9.8935      0.00000
    213       9.9902      0.00000
    214      10.0325      0.00000
    215      10.1084      0.00000
    216      10.1503      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9942      2.00000
      3     -21.9662      2.00000
      4     -21.9529      2.00000
      5     -21.8782      2.00000
      6     -21.8761      2.00000
      7     -21.8427      2.00000
      8     -21.8352      2.00000
      9     -21.8116      2.00000
     10     -21.8012      2.00000
     11     -21.7849      2.00000
     12     -21.7757      2.00000
     13     -20.0351      2.00000
     14     -20.0332      2.00000
     15     -20.0320      2.00000
     16     -20.0302      2.00000
     17     -19.7783      2.00000
     18     -19.7497      2.00000
     19     -19.7000      2.00000
     20     -19.6831      2.00000
     21     -19.6029      2.00000
     22     -19.6014      2.00000
     23     -19.5473      2.00000
     24     -19.5442      2.00000
     25     -19.5057      2.00000
     26     -19.5011      2.00000
     27     -19.4691      2.00000
     28     -19.4633      2.00000
     29     -14.4662      2.00000
     30     -14.4652      2.00000
     31     -14.4641      2.00000
     32     -14.4633      2.00000
     33      -9.8358      2.00000
     34      -9.8070      2.00000
     35      -9.7583      2.00000
     36      -9.7155      2.00000
     37      -9.6385      2.00000
     38      -9.6266      2.00000
     39      -9.5853      2.00000
     40      -9.5592      2.00000
     41      -9.3847      2.00000
     42      -9.2985      2.00000
     43      -9.2677      2.00000
     44      -9.2208      2.00000
     45      -8.7180      2.00000
     46      -8.7115      2.00000
     47      -8.5850      2.00000
     48      -8.5792      2.00000
     49      -8.4085      2.00000
     50      -8.3599      2.00000
     51      -8.2984      2.00000
     52      -8.2759      2.00000
     53      -8.2039      2.00000
     54      -8.1352      2.00000
     55      -8.1132      2.00000
     56      -7.9847      2.00000
     57      -7.5385      2.00000
     58      -7.5194      2.00000
     59      -7.4926      2.00000
     60      -7.4694      2.00000
     61      -7.3984      2.00000
     62      -7.3755      2.00000
     63      -7.3624      2.00000
     64      -7.3444      2.00000
     65      -7.0977      2.00000
     66      -7.0901      2.00000
     67      -7.0759      2.00000
     68      -7.0441      2.00000
     69      -6.7513      2.00000
     70      -6.6885      2.00000
     71      -6.6773      2.00000
     72      -6.6440      2.00000
     73      -6.5735      2.00000
     74      -6.5531      2.00000
     75      -6.4760      2.00000
     76      -6.4294      2.00000
     77      -6.3226      2.00000
     78      -6.3094      2.00000
     79      -6.2451      2.00000
     80      -6.2015      2.00000
     81      -5.9883      2.00000
     82      -5.9270      2.00000
     83      -5.8114      2.00000
     84      -5.7798      2.00000
     85      -5.6410      2.00000
     86      -5.6092      2.00000
     87      -5.5736      2.00000
     88      -5.5396      2.00000
     89      -5.5037      2.00000
     90      -5.4851      2.00000
     91      -5.4171      2.00000
     92      -5.3655      2.00000
     93      -5.2274      2.00000
     94      -5.1663      2.00000
     95      -5.1194      2.00000
     96      -5.1064      2.00000
     97      -4.8882      2.00000
     98      -4.8300      2.00000
     99      -4.7764      2.00000
    100      -4.7387      2.00000
    101      -4.6967      2.00000
    102      -4.6696      2.00000
    103      -4.6254      2.00000
    104      -4.6130      2.00000
    105      -4.5837      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4263      2.00000
    109      -4.2660      2.00000
    110      -4.2484      2.00000
    111      -4.2410      2.00000
    112      -4.2168      2.00000
    113      -4.1155      2.00000
    114      -4.0414      2.00000
    115      -4.0120      2.00000
    116      -3.8819      2.00000
    117      -3.3347      2.00000
    118      -3.1311      2.00000
    119      -2.9355      2.00000
    120      -2.8811      2.00000
    121      -2.8043      2.00000
    122      -2.7642      2.00000
    123      -2.6225      2.00000
    124      -2.5360      2.00000
    125      -2.4784      2.00000
    126      -2.4232      2.00000
    127      -2.3664      2.00000
    128      -2.3336      2.00000
    129      -2.2979      2.00000
    130      -2.2729      2.00000
    131      -2.2435      2.00000
    132      -2.2125      2.00000
    133      -2.1747      2.00000
    134      -2.1128      2.00000
    135      -2.0784      2.00000
    136      -2.0486      2.00000
    137      -2.0129      2.00000
    138      -1.9913      2.00000
    139      -1.9612      2.00000
    140      -1.9281      2.00000
    141      -1.8614      2.00000
    142      -1.8002      2.00000
    143      -1.7544      2.00000
    144      -1.7383      2.00000
    145      -1.4824      2.00000
    146      -1.4477      2.00000
    147      -1.3473      2.00000
    148      -1.2878      2.00000
    149      -1.2334      2.00000
    150      -1.1693      2.00000
    151      -1.1335      2.00000
    152      -1.1049      2.00000
    153      -0.9554      2.00083
    154      -0.8919      2.01212
    155      -0.8298      2.05860
    156      -0.7742      2.02493
    157       3.5952      0.00000
    158       3.6407      0.00000
    159       3.7017      0.00000
    160       3.7616      0.00000
    161       3.8254      0.00000
    162       3.8760      0.00000
    163       3.9049      0.00000
    164       3.9479      0.00000
    165       4.1302      0.00000
    166       4.2146      0.00000
    167       4.2632      0.00000
    168       4.3307      0.00000
    169       5.0676      0.00000
    170       5.4356      0.00000
    171       5.5034      0.00000
    172       5.7116      0.00000
    173       5.8475      0.00000
    174       5.9906      0.00000
    175       6.0468      0.00000
    176       6.1649      0.00000
    177       6.3452      0.00000
    178       6.3957      0.00000
    179       6.4621      0.00000
    180       6.6044      0.00000
    181       7.0553      0.00000
    182       7.1071      0.00000
    183       7.2675      0.00000
    184       7.3409      0.00000
    185       7.6660      0.00000
    186       7.7619      0.00000
    187       7.8517      0.00000
    188       7.9523      0.00000
    189       8.0370      0.00000
    190       8.0713      0.00000
    191       8.1403      0.00000
    192       8.2195      0.00000
    193       8.3398      0.00000
    194       8.3700      0.00000
    195       8.4289      0.00000
    196       8.4785      0.00000
    197       8.6087      0.00000
    198       8.6650      0.00000
    199       8.8291      0.00000
    200       8.9449      0.00000
    201       9.0540      0.00000
    202       9.1116      0.00000
    203       9.1667      0.00000
    204       9.2735      0.00000
    205       9.3031      0.00000
    206       9.4130      0.00000
    207       9.5070      0.00000
    208       9.5727      0.00000
    209       9.6614      0.00000
    210       9.7460      0.00000
    211       9.8130      0.00000
    212       9.8987      0.00000
    213       9.9882      0.00000
    214      10.0376      0.00000
    215      10.1036      0.00000
    216      10.1525      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.512  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.580   0.085   0.000   0.664
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.578   0.080   0.000   0.659
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.583   0.079   0.000   0.662
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.703
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.217   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.647   0.000   3.879
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.944 131.264  39.663 249.871

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.52: real time    7.52
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.38113 -2963.85730 -3819.94857     0.24660    -1.60029     0.07292
  Hartree  3196.20498  3661.64395  3274.68141    -0.13198    -0.56906     0.05767
  E(xc)   -1437.40037 -1435.00018 -1436.87735     0.00046    -0.00082     0.00015
  Local   -3194.27501 -4501.70596 -3308.36760    -0.03920     1.83515    -0.14459
  n-local  -948.35527  -979.43182  -965.25066     0.00866     0.00807     0.00075
  augment   313.69328   319.30029   317.86628    -0.00282     0.00410     0.00044
  Kinetic  5261.20641  5254.15836  5293.40694    -0.10151     0.18263     0.00675
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.88664     0.30109     0.70419    -0.01979    -0.14023    -0.00591
  in kB       1.85900     0.63129     1.47646    -0.04149    -0.29402    -0.01240
  external pressure =        1.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.909E+02 -.114E+03   -.884E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.223E-03 0.121E-02 0.781E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.464E-03 -.158E-03 -.278E-03
   0.100E+03 0.909E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.331E-03 -.219E-04 -.142E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.382E-03 -.172E-03 -.574E-04
   0.834E+02 -.988E+02 -.105E+03   -.123E+03 0.913E+02 0.117E+03   0.392E+02 0.748E+01 -.117E+02   0.529E-03 -.108E-02 -.107E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.394E-03 -.183E-04 0.144E-03
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.783E-03 0.290E-03 0.284E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.227E-04 -.269E-03 -.367E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.338E-03 -.189E-03 0.483E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.226E-03 0.357E-03 -.307E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.457E-04 -.400E-03 0.343E-03
   0.758E+02 -.890E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.218E-03 -.373E-03 0.505E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.451E-03 -.185E-03 0.305E-03
   0.641E+02 0.752E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.557E-03 0.291E-03 0.635E-04
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.248E-03 0.181E-03 0.192E-03
   0.642E+02 -.752E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.836E-03 0.603E-03 -.808E-03
   -.820E+02 -.160E+03 -.483E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.755E-03 -.167E-03 0.180E-03
   0.820E+02 0.160E+03 -.483E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.346E-04 0.900E-04 -.157E-03
   -.820E+02 0.159E+03 -.471E+01   0.913E+02 -.182E+03 -.288E+02   -.931E+01 0.229E+02 0.335E+02   0.784E-03 -.226E-02 0.145E-02
   0.820E+02 -.160E+03 -.483E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.659E-04 0.861E-04 -.445E-04
   0.994E+01 -.161E+03 0.412E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.338E+02   -.617E-03 -.315E-03 -.386E-03
   -.995E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.984E+01 0.245E+02 -.339E+02   -.348E-03 0.365E-04 0.172E-03
   0.100E+02 0.161E+03 0.402E+01   -.198E+02 -.185E+03 0.298E+02   0.983E+01 0.245E+02 -.338E+02   0.897E-03 -.692E-04 -.126E-02
   -.996E+01 -.161E+03 0.412E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   0.305E-03 0.161E-03 -.580E-04
   -.587E+02 0.811E+02 0.410E+02   0.631E+02 -.861E+02 -.449E+02   -.439E+01 0.494E+01 0.395E+01   0.177E-03 0.664E-06 -.153E-04
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.379E-03 -.152E-03 -.392E-04
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.462E-03 0.157E-03 -.234E-04
   0.587E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.494E+01 0.395E+01   0.326E-03 -.174E-03 -.139E-03
   0.425E+02 0.387E+02 -.921E+02   -.455E+02 -.422E+02 0.984E+02   0.300E+01 0.343E+01 -.637E+01   0.390E-04 -.290E-03 0.357E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.304E-03 0.196E-03 -.137E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.984E+02   0.300E+01 -.343E+01 -.637E+01   -.897E-04 -.153E-03 0.123E-03
   -.425E+02 0.388E+02 -.920E+02   0.455E+02 -.422E+02 0.984E+02   -.300E+01 0.343E+01 -.637E+01   0.400E-03 0.118E-04 0.720E-04
   -.271E+02 0.110E+03 -.468E+01   0.274E+02 -.118E+03 0.453E+01   -.289E+00 0.777E+01 0.151E+00   -.470E-03 -.161E-03 -.502E-04
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.290E+00 -.777E+01 0.151E+00   -.729E-04 -.473E-04 0.679E-04
   -.271E+02 -.110E+03 -.470E+01   0.274E+02 0.118E+03 0.454E+01   -.290E+00 -.776E+01 0.152E+00   0.464E-03 -.353E-03 -.176E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   0.480E-04 0.999E-04 0.223E-05
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.316E+01 0.372E+01 0.292E+01   0.448E-04 -.118E-04 -.592E-05
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.815E-04 -.226E-04 -.297E-04
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.247E-04 0.247E-04 -.405E-04
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.142E-03 -.485E-04 -.744E-04
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.504E+02   0.222E+01 0.247E+01 -.466E+01   0.606E-05 -.179E-03 0.156E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.715E-04 0.142E-04 -.398E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.504E+02   0.222E+01 -.247E+01 -.466E+01   -.656E-04 -.839E-04 0.193E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.786E-04 0.296E-04 0.445E-05
   -.709E+01 0.548E+02 -.744E+00   0.740E+01 -.605E+02 0.646E+00   -.312E+00 0.569E+01 0.946E-01   -.893E-04 0.372E-04 0.180E-04
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   -.186E-04 -.273E-04 0.215E-04
   -.709E+01 -.548E+02 -.741E+00   0.741E+01 0.605E+02 0.644E+00   -.312E+00 -.569E+01 0.951E-01   0.959E-04 -.145E-03 -.191E-04
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   0.105E-04 0.160E-04 -.371E-06
   -.118E+02 -.282E+02 0.238E+02   0.123E+02 0.345E+02 -.265E+02   -.528E+00 -.606E+01 0.266E+01   0.386E-03 -.259E-03 0.359E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.383E-04 -.152E-04 -.988E-05
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.337E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.108E-03 -.937E-04 0.133E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.136E-05 0.306E-04 0.411E-05
   0.368E+01 0.243E+02 0.300E+02   -.298E+01 -.288E+02 -.346E+02   -.708E+00 0.459E+01 0.468E+01   0.447E-03 0.386E-03 -.192E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.395E-04 -.210E-04 0.338E-05
   0.360E+01 -.244E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.105E-03 0.266E-04 0.354E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.405E-05 0.875E-05 0.100E-04
   -.388E+02 0.122E+01 -.190E+02   0.435E+02 -.221E+01 0.235E+02   -.470E+01 0.104E+01 -.455E+01   0.262E-03 0.684E-03 -.313E-03
   0.389E+02 -.799E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.327E-04 -.132E-04 -.123E-04
   -.389E+02 -.808E+00 -.191E+02   0.436E+02 0.180E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.122E-03 0.240E-04 0.104E-04
   0.389E+02 0.799E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.190E-04 0.156E-04 0.359E-04
   0.220E+02 -.366E+02 -.287E+02   -.229E+02 0.427E+02 0.322E+02   0.826E+00 -.615E+01 -.346E+01   0.942E-04 -.353E-03 -.484E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.959E-04 -.293E-05 0.713E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.427E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.253E-05 -.110E-03 -.572E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.605E-04 0.322E-04 0.180E-04
   0.156E+02 0.323E+02 -.305E+02   -.152E+02 -.376E+02 0.352E+02   -.429E+00 0.528E+01 -.467E+01   -.257E-03 0.326E-03 -.231E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.960E-04 -.280E-04 0.694E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.232E-04 0.616E-04 -.280E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.608E-04 -.138E-04 0.337E-04
   -.513E+02 0.804E+00 0.463E+02   0.562E+02 -.591E+00 -.493E+02   -.494E+01 -.689E+00 0.293E+01   0.466E-02 0.944E-02 0.109E-02
   0.511E+02 -.338E+00 0.463E+02   -.561E+02 -.123E+00 -.493E+02   0.495E+01 0.465E+00 0.294E+01   -.262E-03 -.293E-04 0.700E-04
   -.511E+02 -.379E+00 0.463E+02   0.561E+02 -.819E-01 -.493E+02   -.495E+01 0.466E+00 0.294E+01   -.338E-03 -.103E-03 0.447E-04
   0.511E+02 0.341E+00 0.463E+02   -.561E+02 0.119E+00 -.493E+02   0.495E+01 -.465E+00 0.294E+01   -.121E-03 0.658E-04 0.739E-04
   0.140E+03 0.209E+02 0.408E+01   -.168E+03 -.259E+02 -.197E+02   0.275E+02 0.509E+01 0.156E+02   -.120E-02 0.151E-02 -.171E-02
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.493E-03 -.532E-04 0.339E-03
   0.140E+03 -.202E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.107E-04 -.109E-03 -.451E-04
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.199E-03 0.380E-04 0.804E-04
   -.310E+02 0.560E+01 -.111E+01   0.304E+02 -.574E+01 0.992E+00   0.639E+00 0.144E+00 0.115E+00   -.148E-02 0.271E-03 0.105E-02
   0.310E+02 -.550E+01 -.111E+01   -.304E+02 0.565E+01 0.989E+00   -.645E+00 -.147E+00 0.116E+00   -.436E-04 -.204E-03 -.115E-02
   -.310E+02 -.572E+01 -.109E+01   0.304E+02 0.585E+01 0.984E+00   0.645E+00 -.133E+00 0.104E+00   0.131E-02 0.470E-03 -.622E-04
   0.310E+02 0.545E+01 -.112E+01   -.304E+02 -.560E+01 0.995E+00   -.642E+00 0.150E+00 0.120E+00   -.248E-03 0.889E-03 0.539E-03
 -----------------------------------------------------------------------------------------------
   0.700E-02 0.135E+00 -.870E+02   -.167E-12 -.254E-12 0.117E-12   -.106E-01 -.146E+00 0.868E+02   0.249E-02 0.925E-02 -.313E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008684     -0.002424      0.000929
      5.85174      4.41008      7.77832         0.008216     -0.001079      0.003142
      7.23227      0.58482      2.05292        -0.008811      0.000379      0.002202
      1.49040      7.06570      7.77832         0.008661      0.000963      0.002581
      1.17849      1.78907      2.03720        -0.007071      0.014141      0.011907
      7.54419      5.86146      7.76259         0.001605     -0.006505      0.003142
      5.53982      2.03619      2.03720        -0.002476     -0.006219      0.003041
      3.18285      5.61433      7.76259         0.002472      0.006319      0.001965
      3.88750      5.58035      0.47905        -0.001607      0.001198     -0.001651
      4.83517      2.07017      6.20445         0.001013     -0.001019     -0.001039
      8.24884      5.89543      0.47905        -0.001509     -0.001544     -0.001203
      0.47384      1.75509      6.20445         0.003149      0.001999     -0.001161
      2.19921      7.04183      0.44383         0.003275     -0.000026     -0.001231
      6.52346      0.60869      6.16923        -0.003172      0.000755     -0.000656
      6.56055      4.43396      0.44383         0.002750      0.000037     -0.000577
      2.16213      3.21657      6.16923        -0.005082     -0.001533     -0.006536
      4.95944      4.93485      3.06032         0.001723     -0.004528     -0.005679
      3.76324      2.71567      8.78572        -0.002075      0.004458     -0.006612
      0.59810      6.54093      3.06032        -0.000540      0.025501     -0.009579
      8.12457      1.10959      8.78572        -0.001901     -0.004352     -0.005982
      4.40000      4.87738      5.22096        -0.000143     -0.006418      0.002350
      4.32268      2.77314     10.94636        -0.000075      0.006214      0.002409
      0.03866      6.59841      5.22096        -0.001576      0.005064      0.007585
      8.68401      1.05212     10.94636         0.000369     -0.006057      0.001848
      2.37244      2.12406      1.73943         0.018517     -0.011083     -0.013117
      6.35023      5.52646      7.46483        -0.014152      0.016728     -0.014039
      6.73378      1.70120      1.73943         0.015051      0.015866     -0.013675
      1.98889      5.94933      7.46483        -0.015071     -0.016479     -0.014390
      2.81168      6.04831      0.95156        -0.005623     -0.007143      0.013397
      5.91099      1.60222      6.67695         0.005491      0.007229      0.013233
      7.17302      5.42748      0.95156        -0.005022      0.007536      0.013080
      1.54966      2.22304      6.67695         0.003834     -0.008835      0.013726
      4.70718      4.30298      4.13649        -0.000695      0.014810      0.005327
      4.01549      3.34754      9.86189         0.000868     -0.014332      0.005447
      0.34584      7.17281      4.13649         0.001539     -0.013918     -0.003897
      8.37683      0.47772      9.86189         0.000817      0.014347      0.005205
      2.98832      1.39735      1.17067        -0.001977      0.002024      0.000902
      5.73435      6.25318      6.89606         0.001025     -0.002231      0.001091
      7.34966      2.42791      1.17067        -0.001044     -0.002075      0.001136
      1.37301      5.22261      6.89606         0.000967      0.002412      0.000990
      2.37727      5.57205      1.85315         0.000233      0.001515     -0.000604
      6.34540      2.07847      7.57855        -0.000283     -0.001040     -0.000456
      6.73861      5.90374      1.85315         0.000377     -0.001085     -0.000485
      1.98406      1.74679      7.57855        -0.000383      0.001514     -0.000517
      4.76269      3.19589      4.11436        -0.000178      0.000959     -0.001269
      3.95998      4.45464      9.83976         0.000221     -0.000934     -0.001217
      0.40136      0.62937      4.11436        -0.000328     -0.000023      0.000070
      8.32132      7.02115      9.83976         0.000185      0.001005     -0.001206
      0.71609      4.85159      3.46300         0.006108      0.186813     -0.060681
      8.00658      2.79893      9.18840         0.000761     -0.002322      0.001421
      5.07743      6.62420      3.46300        -0.000677     -0.002413      0.001434
      3.64524      1.02633      9.18840         0.000774      0.002381      0.001415
      0.74117      3.15247      3.13074        -0.006320      0.136804      0.095368
      7.98150      4.49805      8.85614         0.002813     -0.007423      0.007756
      5.10251      0.67279      3.13074        -0.002759     -0.007589      0.007897
      3.62016      6.97773      8.85614         0.002816      0.007559      0.007788
      1.38574      3.72703      4.60455        -0.019469      0.050111     -0.023097
      7.33694      3.92350     10.32994         0.002678     -0.002585     -0.006788
      5.74708      0.09823      4.60455        -0.002649     -0.002809     -0.007124
      2.97560      7.55229     10.32994         0.002683      0.002654     -0.006873
      7.95018      4.68042      4.99747        -0.021464     -0.007584      0.011281
      0.77249      2.97011     10.72287        -0.003644      0.003889     -0.001617
      3.58884      6.79537      4.99747         0.003476      0.003825     -0.001656
      5.13383      0.85515     10.72287        -0.003552     -0.003826     -0.001580
      8.13240      3.03149      5.17369         0.025458      0.006487     -0.012413
      0.59027      4.61903     10.89909         0.000587     -0.006650     -0.003769
      3.77106      0.79377      5.17369        -0.000613     -0.006861     -0.003904
      4.95161      6.85675     10.89909         0.000663      0.006773     -0.003833
      0.63090      3.88924      3.88237         0.028078     -0.466787     -0.006226
      8.09177      3.76879      9.60776        -0.009126      0.005250     -0.001426
      4.99224      7.59405      3.88237         0.009350      0.005445     -0.001404
      3.73043      0.05648      9.60776        -0.009284     -0.005239     -0.001259
      8.04581      3.79255      4.47702        -0.011117      0.070638     -0.005827
      0.67686      3.85797     10.20242         0.010497      0.004112      0.003520
      3.68447      0.03271      4.47702        -0.010430      0.004374      0.003660
      5.03820      7.61781     10.20242         0.010641     -0.004056      0.003160
      4.72373      3.82033      1.26521         0.001239      0.000921     -0.001597
      3.99894      3.83020      6.99060         0.000120     -0.000048     -0.001722
      0.36239      0.00493      1.26521        -0.000073     -0.003427      0.001108
      8.36028      7.64559      6.99060        -0.000446     -0.000508     -0.002936
 -----------------------------------------------------------------------------------
    total drift:                               -0.001081     -0.002612     -0.158652


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62016085 eV

  energy  without entropy=     -482.63745781  energy(sigma->0) =     -482.62592650

 d Force =-0.3404370E-03[-0.329E-02, 0.261E-02]  d Energy =-0.3360908E-03-0.435E-05
 d Force = 0.4232866E+00[ 0.417E+00, 0.429E+00]  d Ewald  = 0.4232896E+00-0.300E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  59/ 66
  Displacement:        1/  2
  Total:             117/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.92: real time    0.92
     LOOP+:  cpu time   39.89: real time   40.33


----------------------------------------- Iteration  119(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.94: real time    4.94
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.03: real time    5.04

 eigenvalue-minimisations  :  3984
 total energy-change (2. order) :-0.3406283E-03  (-0.6701137E-01)
 number of electron     312.0020608 magnetization 
 augmentation part       51.5869207 magnetization 

 Broyden mixing:
  rms(total) = 0.18527E-01    rms(broyden)= 0.18433E-01
  rms(prec ) = 0.20953E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10259295
  -Hartree energ DENC   =    -10132.51593478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33530032
  PAW double counting   =     28141.76504557   -28902.90543831
  entropy T*S    EENTRO =         0.01721576
  eigenvalues    EBANDS =     -2544.60329514
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62050105 eV

  energy without entropy =     -482.63771681  energy(sigma->0) =     -482.62623964


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  119(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.44: real time    5.45
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.53: real time    5.54

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.1049822E-03  (-0.3586797E-03)
 number of electron     312.0020608 magnetization 
 augmentation part       51.5869782 magnetization 

 Broyden mixing:
  rms(total) = 0.10791E-01    rms(broyden)= 0.10786E-01
  rms(prec ) = 0.12219E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8706
  1.8706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10259295
  -Hartree energ DENC   =    -10132.51442760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33483527
  PAW double counting   =     28142.07100037   -28903.21221308
  entropy T*S    EENTRO =         0.01719814
  eigenvalues    EBANDS =     -2544.60339470
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62039607 eV

  energy without entropy =     -482.63759421  energy(sigma->0) =     -482.62612878


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  119(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.45: real time    5.45
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.52: real time    5.54

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.1437002E-03  (-0.5333118E-04)
 number of electron     312.0020608 magnetization 
 augmentation part       51.5869059 magnetization 

 Broyden mixing:
  rms(total) = 0.20088E-02    rms(broyden)= 0.20068E-02
  rms(prec ) = 0.22506E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6165
  1.1051  2.1279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10259295
  -Hartree energ DENC   =    -10132.52653174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33558908
  PAW double counting   =     28142.02823882   -28903.16920845
  entropy T*S    EENTRO =         0.01718174
  eigenvalues    EBANDS =     -2544.59212735
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62025237 eV

  energy without entropy =     -482.63743411  energy(sigma->0) =     -482.62597962


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  119(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.44: real time    5.44
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.52: real time    5.53

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.7489609E-05  (-0.8923378E-05)
 number of electron     312.0020608 magnetization 
 augmentation part       51.5869236 magnetization 

 Broyden mixing:
  rms(total) = 0.10454E-02    rms(broyden)= 0.10450E-02
  rms(prec ) = 0.11837E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5930
  2.3315  1.2237  1.2237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10259295
  -Hartree energ DENC   =    -10132.52238139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33533438
  PAW double counting   =     28142.01772909   -28903.15847059
  entropy T*S    EENTRO =         0.01718449
  eigenvalues    EBANDS =     -2544.59626137
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62025986 eV

  energy without entropy =     -482.63744435  energy(sigma->0) =     -482.62598802


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  119(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.66: real time    5.66
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.69: real time    5.72

 eigenvalue-minimisations  :  4872
 total energy-change (2. order) : 0.4325893E-06  (-0.3847991E-06)
 number of electron     312.0020608 magnetization 
 augmentation part       51.5869236 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10259295
  -Hartree energ DENC   =    -10132.52024335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33519584
  PAW double counting   =     28142.03454467   -28903.17547463
  entropy T*S    EENTRO =         0.01718769
  eigenvalues    EBANDS =     -2544.59807518
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62025943 eV

  energy without entropy =     -482.63744712  energy(sigma->0) =     -482.62598866


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8684
   2-  1s   -505.8693
   3-  1s   -505.8695
   4-  1s   -505.8693
   5-  1s   -506.0223
   6-  1s   -506.0271
   7-  1s   -506.0270
   8-  1s   -506.0268
   9-  1s   -506.0318
  10-  1s   -506.0316
  11-  1s   -506.0324
  12-  1s   -506.0314
  13-  1s   -506.1468
  14-  1s   -506.1466
  15-  1s   -506.1472
  16-  1s   -506.1451
  17-  1s   -505.9740
  18-  1s   -505.9737
  19-  1s   -505.9825
  20-  1s   -505.9739
  21-  1s   -505.9163
  22-  1s   -505.9161
  23-  1s   -505.9187
  24-  1s   -505.9162
  25-  1s   -267.2551
  26-  1s   -267.2574
  27-  1s   -267.2575
  28-  1s   -267.2573
  29-  1s   -267.3740
  30-  1s   -267.3737
  31-  1s   -267.3746
  32-  1s   -267.3729
  33-  1s   -267.2750
  34-  1s   -267.2748
  35-  1s   -267.2790
  36-  1s   -267.2749
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3135
  70-  1s   -378.3144
  71-  1s   -378.3144
  72-  1s   -378.3143
  73-  1s   -376.6143
  74-  1s   -376.6139
  75-  1s   -376.6140
  76-  1s   -376.6140
  77-  1s  -9518.5428  2s  -1151.9869  2p   -997.6371  3s   -123.5714  3p    -77.7687
     
  78-  1s  -9518.5427  2s  -1151.9868  2p   -997.6371  3s   -123.5712  3p    -77.7686
     
  79-  1s  -9518.5438  2s  -1151.9878  2p   -997.6381  3s   -123.5723  3p    -77.7696
     
  80-  1s  -9518.5436  2s  -1151.9876  2p   -997.6379  3s   -123.5719  3p    -77.7693
     

 E-fermi :  -0.6832     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0695      2.00000
      2     -22.0257      2.00000
      3     -21.9415      2.00000
      4     -21.9396      2.00000
      5     -21.8682      2.00000
      6     -21.8675      2.00000
      7     -21.8360      2.00000
      8     -21.8239      2.00000
      9     -21.8091      2.00000
     10     -21.7897      2.00000
     11     -21.7839      2.00000
     12     -21.7677      2.00000
     13     -20.0420      2.00000
     14     -20.0348      2.00000
     15     -20.0321      2.00000
     16     -20.0313      2.00000
     17     -19.8457      2.00000
     18     -19.7948      2.00000
     19     -19.6583      2.00000
     20     -19.6538      2.00000
     21     -19.5992      2.00000
     22     -19.5808      2.00000
     23     -19.5571      2.00000
     24     -19.5433      2.00000
     25     -19.5189      2.00000
     26     -19.4689      2.00000
     27     -19.4669      2.00000
     28     -19.4645      2.00000
     29     -14.4694      2.00000
     30     -14.4684      2.00000
     31     -14.4617      2.00000
     32     -14.4609      2.00000
     33      -9.9356      2.00000
     34      -9.8819      2.00000
     35      -9.8624      2.00000
     36      -9.8036      2.00000
     37      -9.7413      2.00000
     38      -9.6707      2.00000
     39      -9.5974      2.00000
     40      -9.5917      2.00000
     41      -9.2709      2.00000
     42      -9.1524      2.00000
     43      -9.1302      2.00000
     44      -9.0395      2.00000
     45      -8.5980      2.00000
     46      -8.5948      2.00000
     47      -8.5874      2.00000
     48      -8.5664      2.00000
     49      -8.5238      2.00000
     50      -8.5202      2.00000
     51      -8.2681      2.00000
     52      -8.2491      2.00000
     53      -8.2348      2.00000
     54      -8.2264      2.00000
     55      -7.8164      2.00000
     56      -7.6446      2.00000
     57      -7.6280      2.00000
     58      -7.6091      2.00000
     59      -7.5389      2.00000
     60      -7.4431      2.00000
     61      -7.4293      2.00000
     62      -7.4197      2.00000
     63      -7.3526      2.00000
     64      -7.3362      2.00000
     65      -7.1539      2.00000
     66      -7.1370      2.00000
     67      -7.1309      2.00000
     68      -7.0483      2.00000
     69      -6.8081      2.00000
     70      -6.7705      2.00000
     71      -6.7411      2.00000
     72      -6.7292      2.00000
     73      -6.6548      2.00000
     74      -6.5505      2.00000
     75      -6.4867      2.00000
     76      -6.3970      2.00000
     77      -6.2659      2.00000
     78      -6.2071      2.00000
     79      -6.1107      2.00000
     80      -6.0828      2.00000
     81      -6.0537      2.00000
     82      -5.9076      2.00000
     83      -5.7577      2.00000
     84      -5.7145      2.00000
     85      -5.6794      2.00000
     86      -5.5967      2.00000
     87      -5.5750      2.00000
     88      -5.5550      2.00000
     89      -5.4952      2.00000
     90      -5.4475      2.00000
     91      -5.4177      2.00000
     92      -5.4023      2.00000
     93      -5.3010      2.00000
     94      -5.2314      2.00000
     95      -5.1425      2.00000
     96      -5.0637      2.00000
     97      -4.9864      2.00000
     98      -4.9587      2.00000
     99      -4.8238      2.00000
    100      -4.7698      2.00000
    101      -4.7548      2.00000
    102      -4.6332      2.00000
    103      -4.5853      2.00000
    104      -4.5688      2.00000
    105      -4.5182      2.00000
    106      -4.4820      2.00000
    107      -4.4393      2.00000
    108      -4.4192      2.00000
    109      -4.2606      2.00000
    110      -4.2431      2.00000
    111      -4.2033      2.00000
    112      -4.1346      2.00000
    113      -4.0985      2.00000
    114      -3.8960      2.00000
    115      -3.7724      2.00000
    116      -3.7672      2.00000
    117      -3.7466      2.00000
    118      -3.3501      2.00000
    119      -2.9818      2.00000
    120      -2.8441      2.00000
    121      -2.8106      2.00000
    122      -2.7219      2.00000
    123      -2.6723      2.00000
    124      -2.6624      2.00000
    125      -2.5898      2.00000
    126      -2.5052      2.00000
    127      -2.4764      2.00000
    128      -2.4438      2.00000
    129      -2.3615      2.00000
    130      -2.3136      2.00000
    131      -2.2925      2.00000
    132      -2.2895      2.00000
    133      -2.2023      2.00000
    134      -2.1685      2.00000
    135      -2.1075      2.00000
    136      -2.0874      2.00000
    137      -2.0762      2.00000
    138      -2.0563      2.00000
    139      -1.8711      2.00000
    140      -1.8651      2.00000
    141      -1.8267      2.00000
    142      -1.6531      2.00000
    143      -1.6414      2.00000
    144      -1.6310      2.00000
    145      -1.3523      2.00000
    146      -1.3067      2.00000
    147      -1.3057      2.00000
    148      -1.2429      2.00000
    149      -1.2418      2.00000
    150      -1.2150      2.00000
    151      -1.1653      2.00000
    152      -1.0582      2.00000
    153      -1.0280      2.00001
    154      -0.8160      2.06803
    155      -0.7467      1.87065
    156      -0.6971      1.23264
    157       3.5929      0.00000
    158       3.6316      0.00000
    159       3.6913      0.00000
    160       3.7630      0.00000
    161       3.7825      0.00000
    162       3.8886      0.00000
    163       4.0247      0.00000
    164       4.0736      0.00000
    165       4.1124      0.00000
    166       4.1255      0.00000
    167       4.2117      0.00000
    168       4.3916      0.00000
    169       4.6192      0.00000
    170       5.1040      0.00000
    171       5.7018      0.00000
    172       5.8618      0.00000
    173       6.0730      0.00000
    174       6.1394      0.00000
    175       6.3206      0.00000
    176       6.3985      0.00000
    177       6.5819      0.00000
    178       6.5973      0.00000
    179       6.7143      0.00000
    180       6.7665      0.00000
    181       6.8680      0.00000
    182       7.1125      0.00000
    183       7.1334      0.00000
    184       7.4102      0.00000
    185       7.4684      0.00000
    186       7.6098      0.00000
    187       7.7299      0.00000
    188       7.7430      0.00000
    189       7.8655      0.00000
    190       7.9205      0.00000
    191       8.0126      0.00000
    192       8.2292      0.00000
    193       8.2342      0.00000
    194       8.2653      0.00000
    195       8.3196      0.00000
    196       8.4375      0.00000
    197       8.5606      0.00000
    198       8.7082      0.00000
    199       8.7355      0.00000
    200       8.7636      0.00000
    201       8.9225      0.00000
    202       9.0842      0.00000
    203       9.2605      0.00000
    204       9.2740      0.00000
    205       9.2814      0.00000
    206       9.3766      0.00000
    207       9.4386      0.00000
    208       9.5927      0.00000
    209       9.7426      0.00000
    210       9.7470      0.00000
    211       9.7613      0.00000
    212       9.9085      0.00000
    213       9.9951      0.00000
    214      10.1749      0.00000
    215      10.1761      0.00000
    216      10.1975      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0432      2.00000
      2     -22.0046      2.00000
      3     -21.9828      2.00000
      4     -21.9602      2.00000
      5     -21.8561      2.00000
      6     -21.8537      2.00000
      7     -21.8364      2.00000
      8     -21.8300      2.00000
      9     -21.8075      2.00000
     10     -21.7996      2.00000
     11     -21.7815      2.00000
     12     -21.7719      2.00000
     13     -20.0392      2.00000
     14     -20.0346      2.00000
     15     -20.0337      2.00000
     16     -20.0320      2.00000
     17     -19.8037      2.00000
     18     -19.7600      2.00000
     19     -19.7128      2.00000
     20     -19.6906      2.00000
     21     -19.5783      2.00000
     22     -19.5607      2.00000
     23     -19.5506      2.00000
     24     -19.5426      2.00000
     25     -19.5156      2.00000
     26     -19.4885      2.00000
     27     -19.4734      2.00000
     28     -19.4719      2.00000
     29     -14.4674      2.00000
     30     -14.4663      2.00000
     31     -14.4636      2.00000
     32     -14.4626      2.00000
     33      -9.9195      2.00000
     34      -9.8894      2.00000
     35      -9.8372      2.00000
     36      -9.8079      2.00000
     37      -9.7193      2.00000
     38      -9.6566      2.00000
     39      -9.6432      2.00000
     40      -9.6180      2.00000
     41      -9.2397      2.00000
     42      -9.1818      2.00000
     43      -9.0574      2.00000
     44      -9.0250      2.00000
     45      -8.6107      2.00000
     46      -8.6004      2.00000
     47      -8.5857      2.00000
     48      -8.5734      2.00000
     49      -8.4766      2.00000
     50      -8.4185      2.00000
     51      -8.3028      2.00000
     52      -8.2617      2.00000
     53      -8.2454      2.00000
     54      -8.1946      2.00000
     55      -8.1138      2.00000
     56      -7.9646      2.00000
     57      -7.5911      2.00000
     58      -7.5275      2.00000
     59      -7.4522      2.00000
     60      -7.4185      2.00000
     61      -7.4181      2.00000
     62      -7.3912      2.00000
     63      -7.3871      2.00000
     64      -7.3551      2.00000
     65      -7.1445      2.00000
     66      -7.1302      2.00000
     67      -7.0819      2.00000
     68      -7.0589      2.00000
     69      -6.7845      2.00000
     70      -6.7316      2.00000
     71      -6.6843      2.00000
     72      -6.6376      2.00000
     73      -6.5894      2.00000
     74      -6.5642      2.00000
     75      -6.4218      2.00000
     76      -6.3960      2.00000
     77      -6.3059      2.00000
     78      -6.2468      2.00000
     79      -6.2127      2.00000
     80      -6.1388      2.00000
     81      -5.9827      2.00000
     82      -5.8488      2.00000
     83      -5.8425      2.00000
     84      -5.7262      2.00000
     85      -5.6889      2.00000
     86      -5.6149      2.00000
     87      -5.5811      2.00000
     88      -5.5560      2.00000
     89      -5.5082      2.00000
     90      -5.4909      2.00000
     91      -5.4280      2.00000
     92      -5.4171      2.00000
     93      -5.1940      2.00000
     94      -5.1590      2.00000
     95      -5.1470      2.00000
     96      -5.0729      2.00000
     97      -4.8651      2.00000
     98      -4.8109      2.00000
     99      -4.7850      2.00000
    100      -4.6900      2.00000
    101      -4.6794      2.00000
    102      -4.6265      2.00000
    103      -4.6239      2.00000
    104      -4.5686      2.00000
    105      -4.5651      2.00000
    106      -4.5116      2.00000
    107      -4.4950      2.00000
    108      -4.4377      2.00000
    109      -4.2507      2.00000
    110      -4.2287      2.00000
    111      -4.1593      2.00000
    112      -4.1431      2.00000
    113      -4.1027      2.00000
    114      -4.0446      2.00000
    115      -4.0233      2.00000
    116      -3.9783      2.00000
    117      -3.6305      2.00000
    118      -3.2887      2.00000
    119      -3.2715      2.00000
    120      -3.1070      2.00000
    121      -2.6448      2.00000
    122      -2.6421      2.00000
    123      -2.5923      2.00000
    124      -2.5399      2.00000
    125      -2.4778      2.00000
    126      -2.4320      2.00000
    127      -2.3998      2.00000
    128      -2.3957      2.00000
    129      -2.3095      2.00000
    130      -2.2704      2.00000
    131      -2.2416      2.00000
    132      -2.2006      2.00000
    133      -2.1939      2.00000
    134      -2.1641      2.00000
    135      -2.1441      2.00000
    136      -2.1197      2.00000
    137      -2.0769      2.00000
    138      -2.0138      2.00000
    139      -1.9758      2.00000
    140      -1.8606      2.00000
    141      -1.8553      2.00000
    142      -1.7259      2.00000
    143      -1.6659      2.00000
    144      -1.6595      2.00000
    145      -1.3645      2.00000
    146      -1.2943      2.00000
    147      -1.2865      2.00000
    148      -1.2709      2.00000
    149      -1.1884      2.00000
    150      -1.1804      2.00000
    151      -1.0926      2.00000
    152      -1.0400      2.00001
    153      -0.9927      2.00011
    154      -0.9056      2.00726
    155      -0.8509      2.03909
    156      -0.8219      2.06445
    157       3.6026      0.00000
    158       3.6732      0.00000
    159       3.7488      0.00000
    160       3.8153      0.00000
    161       3.8481      0.00000
    162       3.8713      0.00000
    163       3.9512      0.00000
    164       3.9863      0.00000
    165       4.0913      0.00000
    166       4.1526      0.00000
    167       4.2192      0.00000
    168       4.3333      0.00000
    169       4.8234      0.00000
    170       5.2869      0.00000
    171       5.2945      0.00000
    172       5.6501      0.00000
    173       6.0294      0.00000
    174       6.0923      0.00000
    175       6.2637      0.00000
    176       6.3023      0.00000
    177       6.5871      0.00000
    178       6.6041      0.00000
    179       6.7461      0.00000
    180       6.8543      0.00000
    181       6.9329      0.00000
    182       7.0513      0.00000
    183       7.1383      0.00000
    184       7.2977      0.00000
    185       7.4428      0.00000
    186       7.5834      0.00000
    187       7.6237      0.00000
    188       7.8728      0.00000
    189       7.9650      0.00000
    190       7.9959      0.00000
    191       8.1605      0.00000
    192       8.1999      0.00000
    193       8.3459      0.00000
    194       8.4194      0.00000
    195       8.4639      0.00000
    196       8.5299      0.00000
    197       8.6299      0.00000
    198       8.7038      0.00000
    199       8.7913      0.00000
    200       8.9040      0.00000
    201       9.0029      0.00000
    202       9.1255      0.00000
    203       9.1577      0.00000
    204       9.2223      0.00000
    205       9.2460      0.00000
    206       9.2944      0.00000
    207       9.3243      0.00000
    208       9.5359      0.00000
    209       9.6520      0.00000
    210       9.7197      0.00000
    211       9.9532      0.00000
    212      10.0235      0.00000
    213      10.0683      0.00000
    214      10.1003      0.00000
    215      10.1461      0.00000
    216      10.1624      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0388      2.00000
      2     -22.0116      2.00000
      3     -21.9325      2.00000
      4     -21.9308      2.00000
      5     -21.9002      2.00000
      6     -21.8937      2.00000
      7     -21.8309      2.00000
      8     -21.8241      2.00000
      9     -21.8069      2.00000
     10     -21.7992      2.00000
     11     -21.7886      2.00000
     12     -21.7743      2.00000
     13     -20.0369      2.00000
     14     -20.0335      2.00000
     15     -20.0321      2.00000
     16     -20.0318      2.00000
     17     -19.8130      2.00000
     18     -19.7781      2.00000
     19     -19.6552      2.00000
     20     -19.6461      2.00000
     21     -19.6372      2.00000
     22     -19.6328      2.00000
     23     -19.5352      2.00000
     24     -19.5322      2.00000
     25     -19.4986      2.00000
     26     -19.4781      2.00000
     27     -19.4729      2.00000
     28     -19.4712      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4632      2.00000
     32     -14.4627      2.00000
     33      -9.8431      2.00000
     34      -9.7937      2.00000
     35      -9.7735      2.00000
     36      -9.7062      2.00000
     37      -9.6742      2.00000
     38      -9.6357      2.00000
     39      -9.5725      2.00000
     40      -9.5270      2.00000
     41      -9.4220      2.00000
     42      -9.2919      2.00000
     43      -9.2449      2.00000
     44      -9.2033      2.00000
     45      -8.7057      2.00000
     46      -8.6939      2.00000
     47      -8.5774      2.00000
     48      -8.5707      2.00000
     49      -8.4465      2.00000
     50      -8.4315      2.00000
     51      -8.2702      2.00000
     52      -8.2588      2.00000
     53      -8.2127      2.00000
     54      -8.1864      2.00000
     55      -8.0554      2.00000
     56      -7.9379      2.00000
     57      -7.5539      2.00000
     58      -7.5183      2.00000
     59      -7.4890      2.00000
     60      -7.4623      2.00000
     61      -7.4229      2.00000
     62      -7.3799      2.00000
     63      -7.3590      2.00000
     64      -7.3430      2.00000
     65      -7.1030      2.00000
     66      -7.1007      2.00000
     67      -7.0744      2.00000
     68      -7.0373      2.00000
     69      -6.7323      2.00000
     70      -6.6753      2.00000
     71      -6.6710      2.00000
     72      -6.6227      2.00000
     73      -6.5961      2.00000
     74      -6.5847      2.00000
     75      -6.4905      2.00000
     76      -6.4876      2.00000
     77      -6.3051      2.00000
     78      -6.2998      2.00000
     79      -6.2251      2.00000
     80      -6.2183      2.00000
     81      -6.0017      2.00000
     82      -5.9200      2.00000
     83      -5.7779      2.00000
     84      -5.7502      2.00000
     85      -5.6534      2.00000
     86      -5.5922      2.00000
     87      -5.5792      2.00000
     88      -5.5467      2.00000
     89      -5.5106      2.00000
     90      -5.4604      2.00000
     91      -5.4112      2.00000
     92      -5.3729      2.00000
     93      -5.2108      2.00000
     94      -5.1933      2.00000
     95      -5.0989      2.00000
     96      -5.0954      2.00000
     97      -4.8519      2.00000
     98      -4.8298      2.00000
     99      -4.7708      2.00000
    100      -4.7234      2.00000
    101      -4.6760      2.00000
    102      -4.6628      2.00000
    103      -4.6122      2.00000
    104      -4.5614      2.00000
    105      -4.5480      2.00000
    106      -4.5124      2.00000
    107      -4.4853      2.00000
    108      -4.4492      2.00000
    109      -4.2617      2.00000
    110      -4.2406      2.00000
    111      -4.2058      2.00000
    112      -4.2024      2.00000
    113      -4.1597      2.00000
    114      -4.0602      2.00000
    115      -4.0582      2.00000
    116      -4.0023      2.00000
    117      -3.4905      2.00000
    118      -3.2127      2.00000
    119      -3.0635      2.00000
    120      -2.9916      2.00000
    121      -2.6186      2.00000
    122      -2.6129      2.00000
    123      -2.5432      2.00000
    124      -2.5337      2.00000
    125      -2.4465      2.00000
    126      -2.4229      2.00000
    127      -2.4095      2.00000
    128      -2.3026      2.00000
    129      -2.3021      2.00000
    130      -2.2638      2.00000
    131      -2.2495      2.00000
    132      -2.1937      2.00000
    133      -2.1834      2.00000
    134      -2.1644      2.00000
    135      -2.1169      2.00000
    136      -2.1052      2.00000
    137      -2.0174      2.00000
    138      -2.0171      2.00000
    139      -1.9471      2.00000
    140      -1.9215      2.00000
    141      -1.8352      2.00000
    142      -1.8177      2.00000
    143      -1.7751      2.00000
    144      -1.7224      2.00000
    145      -1.4770      2.00000
    146      -1.4479      2.00000
    147      -1.2750      2.00000
    148      -1.2678      2.00000
    149      -1.1788      2.00000
    150      -1.1461      2.00000
    151      -1.0651      2.00000
    152      -1.0284      2.00001
    153      -1.0071      2.00005
    154      -0.8856      2.01477
    155      -0.8640      2.02819
    156      -0.8229      2.06372
    157       3.5487      0.00000
    158       3.5733      0.00000
    159       3.7211      0.00000
    160       3.7606      0.00000
    161       3.8021      0.00000
    162       3.8600      0.00000
    163       3.9229      0.00000
    164       3.9589      0.00000
    165       4.1966      0.00000
    166       4.2072      0.00000
    167       4.2898      0.00000
    168       4.3671      0.00000
    169       4.9104      0.00000
    170       5.3496      0.00000
    171       5.5837      0.00000
    172       5.7685      0.00000
    173       6.0282      0.00000
    174       6.1446      0.00000
    175       6.1559      0.00000
    176       6.3177      0.00000
    177       6.3369      0.00000
    178       6.4111      0.00000
    179       6.5723      0.00000
    180       6.7109      0.00000
    181       6.9501      0.00000
    182       6.9753      0.00000
    183       7.1216      0.00000
    184       7.1958      0.00000
    185       7.6618      0.00000
    186       7.6818      0.00000
    187       7.8103      0.00000
    188       7.9221      0.00000
    189       7.9328      0.00000
    190       8.0550      0.00000
    191       8.0933      0.00000
    192       8.1274      0.00000
    193       8.2221      0.00000
    194       8.2394      0.00000
    195       8.3971      0.00000
    196       8.5072      0.00000
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    198       8.6675      0.00000
    199       8.8124      0.00000
    200       8.8943      0.00000
    201       8.9034      0.00000
    202       9.0824      0.00000
    203       9.1816      0.00000
    204       9.2050      0.00000
    205       9.2534      0.00000
    206       9.4716      0.00000
    207       9.5554      0.00000
    208       9.6819      0.00000
    209       9.7517      0.00000
    210       9.8014      0.00000
    211       9.8847      0.00000
    212       9.9241      0.00000
    213       9.9937      0.00000
    214      10.0901      0.00000
    215      10.1257      0.00000
    216      10.2176      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0169      2.00000
      2     -21.9937      2.00000
      3     -21.9658      2.00000
      4     -21.9522      2.00000
      5     -21.8783      2.00000
      6     -21.8758      2.00000
      7     -21.8432      2.00000
      8     -21.8354      2.00000
      9     -21.8125      2.00000
     10     -21.8015      2.00000
     11     -21.7855      2.00000
     12     -21.7759      2.00000
     13     -20.0358      2.00000
     14     -20.0336      2.00000
     15     -20.0326      2.00000
     16     -20.0317      2.00000
     17     -19.7781      2.00000
     18     -19.7493      2.00000
     19     -19.6997      2.00000
     20     -19.6825      2.00000
     21     -19.6028      2.00000
     22     -19.6011      2.00000
     23     -19.5483      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5008      2.00000
     27     -19.4684      2.00000
     28     -19.4646      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8332      2.00000
     34      -9.8045      2.00000
     35      -9.7556      2.00000
     36      -9.7153      2.00000
     37      -9.6380      2.00000
     38      -9.6239      2.00000
     39      -9.5845      2.00000
     40      -9.5595      2.00000
     41      -9.3848      2.00000
     42      -9.2989      2.00000
     43      -9.2659      2.00000
     44      -9.2193      2.00000
     45      -8.7177      2.00000
     46      -8.7022      2.00000
     47      -8.5844      2.00000
     48      -8.5723      2.00000
     49      -8.4133      2.00000
     50      -8.3610      2.00000
     51      -8.3035      2.00000
     52      -8.2836      2.00000
     53      -8.2118      2.00000
     54      -8.1348      2.00000
     55      -8.1154      2.00000
     56      -7.9875      2.00000
     57      -7.5385      2.00000
     58      -7.5194      2.00000
     59      -7.4931      2.00000
     60      -7.4698      2.00000
     61      -7.3991      2.00000
     62      -7.3762      2.00000
     63      -7.3634      2.00000
     64      -7.3453      2.00000
     65      -7.0979      2.00000
     66      -7.0947      2.00000
     67      -7.0762      2.00000
     68      -7.0473      2.00000
     69      -6.7535      2.00000
     70      -6.6907      2.00000
     71      -6.6773      2.00000
     72      -6.6452      2.00000
     73      -6.5746      2.00000
     74      -6.5552      2.00000
     75      -6.4768      2.00000
     76      -6.4298      2.00000
     77      -6.3220      2.00000
     78      -6.3094      2.00000
     79      -6.2452      2.00000
     80      -6.2019      2.00000
     81      -5.9883      2.00000
     82      -5.9260      2.00000
     83      -5.8114      2.00000
     84      -5.7770      2.00000
     85      -5.6404      2.00000
     86      -5.6083      2.00000
     87      -5.5736      2.00000
     88      -5.5395      2.00000
     89      -5.5033      2.00000
     90      -5.4840      2.00000
     91      -5.4162      2.00000
     92      -5.3655      2.00000
     93      -5.2218      2.00000
     94      -5.1606      2.00000
     95      -5.1175      2.00000
     96      -5.1039      2.00000
     97      -4.8880      2.00000
     98      -4.8295      2.00000
     99      -4.7761      2.00000
    100      -4.7383      2.00000
    101      -4.6966      2.00000
    102      -4.6692      2.00000
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    106      -4.5139      2.00000
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    108      -4.4262      2.00000
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    110      -4.2483      2.00000
    111      -4.2409      2.00000
    112      -4.2163      2.00000
    113      -4.1148      2.00000
    114      -4.0398      2.00000
    115      -4.0110      2.00000
    116      -3.8819      2.00000
    117      -3.3342      2.00000
    118      -3.1308      2.00000
    119      -2.9351      2.00000
    120      -2.8809      2.00000
    121      -2.8043      2.00000
    122      -2.7639      2.00000
    123      -2.6224      2.00000
    124      -2.5355      2.00000
    125      -2.4786      2.00000
    126      -2.4230      2.00000
    127      -2.3660      2.00000
    128      -2.3336      2.00000
    129      -2.2973      2.00000
    130      -2.2734      2.00000
    131      -2.2432      2.00000
    132      -2.2123      2.00000
    133      -2.1743      2.00000
    134      -2.1132      2.00000
    135      -2.0784      2.00000
    136      -2.0489      2.00000
    137      -2.0135      2.00000
    138      -1.9911      2.00000
    139      -1.9611      2.00000
    140      -1.9279      2.00000
    141      -1.8618      2.00000
    142      -1.8006      2.00000
    143      -1.7557      2.00000
    144      -1.7392      2.00000
    145      -1.4829      2.00000
    146      -1.4485      2.00000
    147      -1.3478      2.00000
    148      -1.2888      2.00000
    149      -1.2338      2.00000
    150      -1.1691      2.00000
    151      -1.1342      2.00000
    152      -1.1054      2.00000
    153      -0.9569      2.00075
    154      -0.8920      2.01191
    155      -0.8305      2.05764
    156      -0.7749      2.02852
    157       3.5958      0.00000
    158       3.6407      0.00000
    159       3.7018      0.00000
    160       3.7621      0.00000
    161       3.8260      0.00000
    162       3.8755      0.00000
    163       3.9049      0.00000
    164       3.9473      0.00000
    165       4.1303      0.00000
    166       4.2149      0.00000
    167       4.2625      0.00000
    168       4.3304      0.00000
    169       5.0680      0.00000
    170       5.4352      0.00000
    171       5.5036      0.00000
    172       5.7121      0.00000
    173       5.8473      0.00000
    174       5.9912      0.00000
    175       6.0470      0.00000
    176       6.1654      0.00000
    177       6.3451      0.00000
    178       6.3968      0.00000
    179       6.4617      0.00000
    180       6.6041      0.00000
    181       7.0570      0.00000
    182       7.1057      0.00000
    183       7.2645      0.00000
    184       7.3404      0.00000
    185       7.6664      0.00000
    186       7.7635      0.00000
    187       7.8494      0.00000
    188       7.9516      0.00000
    189       8.0360      0.00000
    190       8.0715      0.00000
    191       8.1413      0.00000
    192       8.2219      0.00000
    193       8.3434      0.00000
    194       8.3706      0.00000
    195       8.4258      0.00000
    196       8.4754      0.00000
    197       8.6146      0.00000
    198       8.6665      0.00000
    199       8.8284      0.00000
    200       8.9380      0.00000
    201       9.0524      0.00000
    202       9.1135      0.00000
    203       9.1674      0.00000
    204       9.2766      0.00000
    205       9.3059      0.00000
    206       9.4110      0.00000
    207       9.5102      0.00000
    208       9.5750      0.00000
    209       9.6579      0.00000
    210       9.7499      0.00000
    211       9.8144      0.00000
    212       9.9049      0.00000
    213       9.9836      0.00000
    214      10.0374      0.00000
    215      10.1080      0.00000
    216      10.1510      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0432      2.00000
      2     -22.0046      2.00000
      3     -21.9828      2.00000
      4     -21.9602      2.00000
      5     -21.8561      2.00000
      6     -21.8537      2.00000
      7     -21.8365      2.00000
      8     -21.8299      2.00000
      9     -21.8075      2.00000
     10     -21.7996      2.00000
     11     -21.7816      2.00000
     12     -21.7719      2.00000
     13     -20.0391      2.00000
     14     -20.0347      2.00000
     15     -20.0337      2.00000
     16     -20.0319      2.00000
     17     -19.8037      2.00000
     18     -19.7600      2.00000
     19     -19.7128      2.00000
     20     -19.6906      2.00000
     21     -19.5783      2.00000
     22     -19.5607      2.00000
     23     -19.5506      2.00000
     24     -19.5426      2.00000
     25     -19.5156      2.00000
     26     -19.4886      2.00000
     27     -19.4734      2.00000
     28     -19.4718      2.00000
     29     -14.4674      2.00000
     30     -14.4663      2.00000
     31     -14.4636      2.00000
     32     -14.4626      2.00000
     33      -9.9194      2.00000
     34      -9.8897      2.00000
     35      -9.8368      2.00000
     36      -9.8081      2.00000
     37      -9.7194      2.00000
     38      -9.6566      2.00000
     39      -9.6429      2.00000
     40      -9.6182      2.00000
     41      -9.2400      2.00000
     42      -9.1817      2.00000
     43      -9.0574      2.00000
     44      -9.0248      2.00000
     45      -8.6109      2.00000
     46      -8.6005      2.00000
     47      -8.5858      2.00000
     48      -8.5731      2.00000
     49      -8.4763      2.00000
     50      -8.4179      2.00000
     51      -8.3017      2.00000
     52      -8.2653      2.00000
     53      -8.2470      2.00000
     54      -8.1923      2.00000
     55      -8.1120      2.00000
     56      -7.9655      2.00000
     57      -7.5912      2.00000
     58      -7.5273      2.00000
     59      -7.4518      2.00000
     60      -7.4190      2.00000
     61      -7.4182      2.00000
     62      -7.3916      2.00000
     63      -7.3869      2.00000
     64      -7.3548      2.00000
     65      -7.1436      2.00000
     66      -7.1304      2.00000
     67      -7.0829      2.00000
     68      -7.0585      2.00000
     69      -6.7854      2.00000
     70      -6.7303      2.00000
     71      -6.6859      2.00000
     72      -6.6369      2.00000
     73      -6.5897      2.00000
     74      -6.5632      2.00000
     75      -6.4223      2.00000
     76      -6.3952      2.00000
     77      -6.3061      2.00000
     78      -6.2469      2.00000
     79      -6.2128      2.00000
     80      -6.1388      2.00000
     81      -5.9832      2.00000
     82      -5.8485      2.00000
     83      -5.8425      2.00000
     84      -5.7265      2.00000
     85      -5.6884      2.00000
     86      -5.6144      2.00000
     87      -5.5815      2.00000
     88      -5.5563      2.00000
     89      -5.5079      2.00000
     90      -5.4911      2.00000
     91      -5.4286      2.00000
     92      -5.4167      2.00000
     93      -5.1938      2.00000
     94      -5.1594      2.00000
     95      -5.1474      2.00000
     96      -5.0723      2.00000
     97      -4.8648      2.00000
     98      -4.8111      2.00000
     99      -4.7854      2.00000
    100      -4.6899      2.00000
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    102      -4.6265      2.00000
    103      -4.6238      2.00000
    104      -4.5685      2.00000
    105      -4.5652      2.00000
    106      -4.5116      2.00000
    107      -4.4950      2.00000
    108      -4.4376      2.00000
    109      -4.2507      2.00000
    110      -4.2287      2.00000
    111      -4.1592      2.00000
    112      -4.1432      2.00000
    113      -4.1028      2.00000
    114      -4.0444      2.00000
    115      -4.0235      2.00000
    116      -3.9781      2.00000
    117      -3.6305      2.00000
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    121      -2.6447      2.00000
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    123      -2.5924      2.00000
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    125      -2.4782      2.00000
    126      -2.4320      2.00000
    127      -2.3992      2.00000
    128      -2.3958      2.00000
    129      -2.3101      2.00000
    130      -2.2700      2.00000
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    133      -2.1937      2.00000
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    135      -2.1446      2.00000
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    139      -1.9758      2.00000
    140      -1.8609      2.00000
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    144      -1.6593      2.00000
    145      -1.3644      2.00000
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    147      -1.2862      2.00000
    148      -1.2708      2.00000
    149      -1.1885      2.00000
    150      -1.1803      2.00000
    151      -1.0923      2.00000
    152      -1.0402      2.00001
    153      -0.9930      2.00011
    154      -0.9055      2.00729
    155      -0.8507      2.03923
    156      -0.8220      2.06437
    157       3.6026      0.00000
    158       3.6732      0.00000
    159       3.7486      0.00000
    160       3.8155      0.00000
    161       3.8481      0.00000
    162       3.8713      0.00000
    163       3.9512      0.00000
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    165       4.0913      0.00000
    166       4.1526      0.00000
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    168       4.3333      0.00000
    169       4.8232      0.00000
    170       5.2871      0.00000
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    172       5.6498      0.00000
    173       6.0303      0.00000
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    178       6.6052      0.00000
    179       6.7457      0.00000
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    181       6.9324      0.00000
    182       7.0508      0.00000
    183       7.1398      0.00000
    184       7.2967      0.00000
    185       7.4413      0.00000
    186       7.5842      0.00000
    187       7.6255      0.00000
    188       7.8732      0.00000
    189       7.9630      0.00000
    190       7.9941      0.00000
    191       8.1643      0.00000
    192       8.1984      0.00000
    193       8.3450      0.00000
    194       8.4228      0.00000
    195       8.4661      0.00000
    196       8.5255      0.00000
    197       8.6292      0.00000
    198       8.7040      0.00000
    199       8.7934      0.00000
    200       8.9025      0.00000
    201       8.9974      0.00000
    202       9.1235      0.00000
    203       9.1623      0.00000
    204       9.2228      0.00000
    205       9.2441      0.00000
    206       9.2987      0.00000
    207       9.3226      0.00000
    208       9.5403      0.00000
    209       9.6485      0.00000
    210       9.7194      0.00000
    211       9.9633      0.00000
    212      10.0264      0.00000
    213      10.0652      0.00000
    214      10.0985      0.00000
    215      10.1437      0.00000
    216      10.1574      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0169      2.00000
      2     -21.9936      2.00000
      3     -21.9658      2.00000
      4     -21.9523      2.00000
      5     -21.8778      2.00000
      6     -21.8763      2.00000
      7     -21.8430      2.00000
      8     -21.8356      2.00000
      9     -21.8125      2.00000
     10     -21.8015      2.00000
     11     -21.7852      2.00000
     12     -21.7762      2.00000
     13     -20.0357      2.00000
     14     -20.0339      2.00000
     15     -20.0323      2.00000
     16     -20.0317      2.00000
     17     -19.7781      2.00000
     18     -19.7493      2.00000
     19     -19.6998      2.00000
     20     -19.6826      2.00000
     21     -19.6026      2.00000
     22     -19.6012      2.00000
     23     -19.5482      2.00000
     24     -19.5451      2.00000
     25     -19.5061      2.00000
     26     -19.5010      2.00000
     27     -19.4693      2.00000
     28     -19.4638      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8329      2.00000
     34      -9.8050      2.00000
     35      -9.7552      2.00000
     36      -9.7158      2.00000
     37      -9.6376      2.00000
     38      -9.6240      2.00000
     39      -9.5845      2.00000
     40      -9.5596      2.00000
     41      -9.3847      2.00000
     42      -9.2988      2.00000
     43      -9.2657      2.00000
     44      -9.2198      2.00000
     45      -8.7144      2.00000
     46      -8.7059      2.00000
     47      -8.5813      2.00000
     48      -8.5750      2.00000
     49      -8.4126      2.00000
     50      -8.3636      2.00000
     51      -8.3039      2.00000
     52      -8.2805      2.00000
     53      -8.2109      2.00000
     54      -8.1352      2.00000
     55      -8.1173      2.00000
     56      -7.9870      2.00000
     57      -7.5388      2.00000
     58      -7.5191      2.00000
     59      -7.4929      2.00000
     60      -7.4698      2.00000
     61      -7.3990      2.00000
     62      -7.3764      2.00000
     63      -7.3633      2.00000
     64      -7.3452      2.00000
     65      -7.0982      2.00000
     66      -7.0918      2.00000
     67      -7.0790      2.00000
     68      -7.0478      2.00000
     69      -6.7533      2.00000
     70      -6.6900      2.00000
     71      -6.6788      2.00000
     72      -6.6445      2.00000
     73      -6.5743      2.00000
     74      -6.5556      2.00000
     75      -6.4763      2.00000
     76      -6.4300      2.00000
     77      -6.3220      2.00000
     78      -6.3095      2.00000
     79      -6.2449      2.00000
     80      -6.2017      2.00000
     81      -5.9885      2.00000
     82      -5.9265      2.00000
     83      -5.8100      2.00000
     84      -5.7785      2.00000
     85      -5.6399      2.00000
     86      -5.6084      2.00000
     87      -5.5734      2.00000
     88      -5.5391      2.00000
     89      -5.5029      2.00000
     90      -5.4848      2.00000
     91      -5.4167      2.00000
     92      -5.3648      2.00000
     93      -5.2212      2.00000
     94      -5.1639      2.00000
     95      -5.1179      2.00000
     96      -5.1020      2.00000
     97      -4.8867      2.00000
     98      -4.8297      2.00000
     99      -4.7761      2.00000
    100      -4.7382      2.00000
    101      -4.6967      2.00000
    102      -4.6692      2.00000
    103      -4.6254      2.00000
    104      -4.6129      2.00000
    105      -4.5836      2.00000
    106      -4.5137      2.00000
    107      -4.4628      2.00000
    108      -4.4262      2.00000
    109      -4.2659      2.00000
    110      -4.2482      2.00000
    111      -4.2406      2.00000
    112      -4.2165      2.00000
    113      -4.1145      2.00000
    114      -4.0406      2.00000
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    116      -3.8818      2.00000
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    121      -2.8037      2.00000
    122      -2.7635      2.00000
    123      -2.6222      2.00000
    124      -2.5356      2.00000
    125      -2.4784      2.00000
    126      -2.4232      2.00000
    127      -2.3660      2.00000
    128      -2.3336      2.00000
    129      -2.2978      2.00000
    130      -2.2733      2.00000
    131      -2.2437      2.00000
    132      -2.2122      2.00000
    133      -2.1745      2.00000
    134      -2.1131      2.00000
    135      -2.0783      2.00000
    136      -2.0488      2.00000
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    138      -1.9914      2.00000
    139      -1.9611      2.00000
    140      -1.9285      2.00000
    141      -1.8614      2.00000
    142      -1.8004      2.00000
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    144      -1.7392      2.00000
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    150      -1.1700      2.00000
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    152      -1.1060      2.00000
    153      -0.9558      2.00080
    154      -0.8925      2.01171
    155      -0.8307      2.05750
    156      -0.7746      2.02772
    157       3.5955      0.00000
    158       3.6410      0.00000
    159       3.7020      0.00000
    160       3.7620      0.00000
    161       3.8256      0.00000
    162       3.8759      0.00000
    163       3.9047      0.00000
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    165       4.1305      0.00000
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    187       7.8530      0.00000
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    189       8.0369      0.00000
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    205       9.3036      0.00000
    206       9.4132      0.00000
    207       9.5078      0.00000
    208       9.5726      0.00000
    209       9.6610      0.00000
    210       9.7473      0.00000
    211       9.8157      0.00000
    212       9.8970      0.00000
    213       9.9865      0.00000
    214      10.0415      0.00000
    215      10.1083      0.00000
    216      10.1543      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0388      2.00000
      2     -22.0115      2.00000
      3     -21.9325      2.00000
      4     -21.9308      2.00000
      5     -21.9007      2.00000
      6     -21.8933      2.00000
      7     -21.8295      2.00000
      8     -21.8250      2.00000
      9     -21.8076      2.00000
     10     -21.7990      2.00000
     11     -21.7888      2.00000
     12     -21.7740      2.00000
     13     -20.0370      2.00000
     14     -20.0332      2.00000
     15     -20.0324      2.00000
     16     -20.0318      2.00000
     17     -19.8131      2.00000
     18     -19.7779      2.00000
     19     -19.6555      2.00000
     20     -19.6461      2.00000
     21     -19.6374      2.00000
     22     -19.6324      2.00000
     23     -19.5358      2.00000
     24     -19.5310      2.00000
     25     -19.4995      2.00000
     26     -19.4778      2.00000
     27     -19.4729      2.00000
     28     -19.4710      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4632      2.00000
     32     -14.4627      2.00000
     33      -9.8444      2.00000
     34      -9.7940      2.00000
     35      -9.7714      2.00000
     36      -9.7052      2.00000
     37      -9.6736      2.00000
     38      -9.6375      2.00000
     39      -9.5736      2.00000
     40      -9.5265      2.00000
     41      -9.4226      2.00000
     42      -9.2909      2.00000
     43      -9.2448      2.00000
     44      -9.2038      2.00000
     45      -8.7052      2.00000
     46      -8.6939      2.00000
     47      -8.5771      2.00000
     48      -8.5723      2.00000
     49      -8.4467      2.00000
     50      -8.4301      2.00000
     51      -8.2672      2.00000
     52      -8.2618      2.00000
     53      -8.2159      2.00000
     54      -8.1845      2.00000
     55      -8.0538      2.00000
     56      -7.9387      2.00000
     57      -7.5540      2.00000
     58      -7.5182      2.00000
     59      -7.4887      2.00000
     60      -7.4624      2.00000
     61      -7.4235      2.00000
     62      -7.3794      2.00000
     63      -7.3600      2.00000
     64      -7.3424      2.00000
     65      -7.1034      2.00000
     66      -7.1002      2.00000
     67      -7.0729      2.00000
     68      -7.0391      2.00000
     69      -6.7323      2.00000
     70      -6.6756      2.00000
     71      -6.6707      2.00000
     72      -6.6229      2.00000
     73      -6.5960      2.00000
     74      -6.5847      2.00000
     75      -6.4897      2.00000
     76      -6.4872      2.00000
     77      -6.3057      2.00000
     78      -6.3005      2.00000
     79      -6.2249      2.00000
     80      -6.2183      2.00000
     81      -6.0016      2.00000
     82      -5.9196      2.00000
     83      -5.7779      2.00000
     84      -5.7504      2.00000
     85      -5.6535      2.00000
     86      -5.5925      2.00000
     87      -5.5785      2.00000
     88      -5.5469      2.00000
     89      -5.5109      2.00000
     90      -5.4600      2.00000
     91      -5.4116      2.00000
     92      -5.3729      2.00000
     93      -5.2106      2.00000
     94      -5.1939      2.00000
     95      -5.0992      2.00000
     96      -5.0943      2.00000
     97      -4.8519      2.00000
     98      -4.8302      2.00000
     99      -4.7707      2.00000
    100      -4.7234      2.00000
    101      -4.6758      2.00000
    102      -4.6628      2.00000
    103      -4.6123      2.00000
    104      -4.5614      2.00000
    105      -4.5480      2.00000
    106      -4.5124      2.00000
    107      -4.4852      2.00000
    108      -4.4492      2.00000
    109      -4.2618      2.00000
    110      -4.2405      2.00000
    111      -4.2060      2.00000
    112      -4.2028      2.00000
    113      -4.1593      2.00000
    114      -4.0604      2.00000
    115      -4.0582      2.00000
    116      -4.0020      2.00000
    117      -3.4904      2.00000
    118      -3.2128      2.00000
    119      -3.0633      2.00000
    120      -2.9917      2.00000
    121      -2.6185      2.00000
    122      -2.6128      2.00000
    123      -2.5433      2.00000
    124      -2.5336      2.00000
    125      -2.4468      2.00000
    126      -2.4230      2.00000
    127      -2.4092      2.00000
    128      -2.3026      2.00000
    129      -2.3016      2.00000
    130      -2.2641      2.00000
    131      -2.2499      2.00000
    132      -2.1933      2.00000
    133      -2.1838      2.00000
    134      -2.1644      2.00000
    135      -2.1171      2.00000
    136      -2.1052      2.00000
    137      -2.0175      2.00000
    138      -2.0171      2.00000
    139      -1.9466      2.00000
    140      -1.9218      2.00000
    141      -1.8354      2.00000
    142      -1.8175      2.00000
    143      -1.7753      2.00000
    144      -1.7222      2.00000
    145      -1.4769      2.00000
    146      -1.4481      2.00000
    147      -1.2752      2.00000
    148      -1.2675      2.00000
    149      -1.1791      2.00000
    150      -1.1455      2.00000
    151      -1.0648      2.00000
    152      -1.0285      2.00001
    153      -1.0074      2.00005
    154      -0.8856      2.01476
    155      -0.8638      2.02835
    156      -0.8230      2.06364
    157       3.5488      0.00000
    158       3.5732      0.00000
    159       3.7214      0.00000
    160       3.7605      0.00000
    161       3.8017      0.00000
    162       3.8602      0.00000
    163       3.9228      0.00000
    164       3.9590      0.00000
    165       4.1973      0.00000
    166       4.2068      0.00000
    167       4.2891      0.00000
    168       4.3674      0.00000
    169       4.9106      0.00000
    170       5.3489      0.00000
    171       5.5834      0.00000
    172       5.7686      0.00000
    173       6.0301      0.00000
    174       6.1445      0.00000
    175       6.1579      0.00000
    176       6.3169      0.00000
    177       6.3361      0.00000
    178       6.4078      0.00000
    179       6.5736      0.00000
    180       6.7107      0.00000
    181       6.9490      0.00000
    182       6.9760      0.00000
    183       7.1225      0.00000
    184       7.1959      0.00000
    185       7.6628      0.00000
    186       7.6800      0.00000
    187       7.8115      0.00000
    188       7.9215      0.00000
    189       7.9367      0.00000
    190       8.0564      0.00000
    191       8.0916      0.00000
    192       8.1238      0.00000
    193       8.2233      0.00000
    194       8.2397      0.00000
    195       8.3950      0.00000
    196       8.5108      0.00000
    197       8.5402      0.00000
    198       8.6616      0.00000
    199       8.8111      0.00000
    200       8.8962      0.00000
    201       8.9026      0.00000
    202       9.0838      0.00000
    203       9.1822      0.00000
    204       9.2021      0.00000
    205       9.2537      0.00000
    206       9.4721      0.00000
    207       9.5570      0.00000
    208       9.6831      0.00000
    209       9.7494      0.00000
    210       9.8061      0.00000
    211       9.8841      0.00000
    212       9.9206      0.00000
    213       9.9884      0.00000
    214      10.0935      0.00000
    215      10.1269      0.00000
    216      10.2159      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0169      2.00000
      2     -21.9935      2.00000
      3     -21.9659      2.00000
      4     -21.9523      2.00000
      5     -21.8784      2.00000
      6     -21.8758      2.00000
      7     -21.8427      2.00000
      8     -21.8357      2.00000
      9     -21.8124      2.00000
     10     -21.8018      2.00000
     11     -21.7853      2.00000
     12     -21.7760      2.00000
     13     -20.0359      2.00000
     14     -20.0335      2.00000
     15     -20.0324      2.00000
     16     -20.0318      2.00000
     17     -19.7781      2.00000
     18     -19.7491      2.00000
     19     -19.6999      2.00000
     20     -19.6825      2.00000
     21     -19.6023      2.00000
     22     -19.6016      2.00000
     23     -19.5474      2.00000
     24     -19.5457      2.00000
     25     -19.5065      2.00000
     26     -19.5007      2.00000
     27     -19.4693      2.00000
     28     -19.4637      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4635      2.00000
     33      -9.8348      2.00000
     34      -9.8044      2.00000
     35      -9.7528      2.00000
     36      -9.7149      2.00000
     37      -9.6378      2.00000
     38      -9.6260      2.00000
     39      -9.5849      2.00000
     40      -9.5591      2.00000
     41      -9.3852      2.00000
     42      -9.2983      2.00000
     43      -9.2652      2.00000
     44      -9.2201      2.00000
     45      -8.7131      2.00000
     46      -8.7062      2.00000
     47      -8.5825      2.00000
     48      -8.5761      2.00000
     49      -8.4106      2.00000
     50      -8.3646      2.00000
     51      -8.3054      2.00000
     52      -8.2779      2.00000
     53      -8.2104      2.00000
     54      -8.1398      2.00000
     55      -8.1139      2.00000
     56      -7.9872      2.00000
     57      -7.5386      2.00000
     58      -7.5194      2.00000
     59      -7.4926      2.00000
     60      -7.4696      2.00000
     61      -7.3988      2.00000
     62      -7.3764      2.00000
     63      -7.3639      2.00000
     64      -7.3450      2.00000
     65      -7.1000      2.00000
     66      -7.0911      2.00000
     67      -7.0760      2.00000
     68      -7.0500      2.00000
     69      -6.7524      2.00000
     70      -6.6905      2.00000
     71      -6.6776      2.00000
     72      -6.6454      2.00000
     73      -6.5748      2.00000
     74      -6.5547      2.00000
     75      -6.4768      2.00000
     76      -6.4296      2.00000
     77      -6.3225      2.00000
     78      -6.3091      2.00000
     79      -6.2458      2.00000
     80      -6.2015      2.00000
     81      -5.9878      2.00000
     82      -5.9264      2.00000
     83      -5.8108      2.00000
     84      -5.7784      2.00000
     85      -5.6401      2.00000
     86      -5.6077      2.00000
     87      -5.5735      2.00000
     88      -5.5394      2.00000
     89      -5.5033      2.00000
     90      -5.4841      2.00000
     91      -5.4161      2.00000
     92      -5.3656      2.00000
     93      -5.2231      2.00000
     94      -5.1625      2.00000
     95      -5.1162      2.00000
     96      -5.1026      2.00000
     97      -4.8875      2.00000
     98      -4.8297      2.00000
     99      -4.7758      2.00000
    100      -4.7382      2.00000
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    103      -4.6254      2.00000
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    105      -4.5835      2.00000
    106      -4.5138      2.00000
    107      -4.4628      2.00000
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    116      -3.8817      2.00000
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    150      -1.1692      2.00000
    151      -1.1351      2.00000
    152      -1.1057      2.00000
    153      -0.9558      2.00080
    154      -0.8922      2.01180
    155      -0.8308      2.05742
    156      -0.7747      2.02794
    157       3.5956      0.00000
    158       3.6410      0.00000
    159       3.7019      0.00000
    160       3.7619      0.00000
    161       3.8254      0.00000
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    165       4.1307      0.00000
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    207       9.5104      0.00000
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    213       9.9827      0.00000
    214      10.0340      0.00000
    215      10.1089      0.00000
    216      10.1516      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9935      2.00000
      3     -21.9658      2.00000
      4     -21.9522      2.00000
      5     -21.8783      2.00000
      6     -21.8760      2.00000
      7     -21.8425      2.00000
      8     -21.8357      2.00000
      9     -21.8128      2.00000
     10     -21.8014      2.00000
     11     -21.7855      2.00000
     12     -21.7759      2.00000
     13     -20.0358      2.00000
     14     -20.0335      2.00000
     15     -20.0326      2.00000
     16     -20.0317      2.00000
     17     -19.7782      2.00000
     18     -19.7491      2.00000
     19     -19.6999      2.00000
     20     -19.6824      2.00000
     21     -19.6024      2.00000
     22     -19.6016      2.00000
     23     -19.5474      2.00000
     24     -19.5458      2.00000
     25     -19.5067      2.00000
     26     -19.5004      2.00000
     27     -19.4684      2.00000
     28     -19.4645      2.00000
     29     -14.4661      2.00000
     30     -14.4654      2.00000
     31     -14.4641      2.00000
     32     -14.4634      2.00000
     33      -9.8350      2.00000
     34      -9.8041      2.00000
     35      -9.7527      2.00000
     36      -9.7151      2.00000
     37      -9.6374      2.00000
     38      -9.6262      2.00000
     39      -9.5853      2.00000
     40      -9.5590      2.00000
     41      -9.3851      2.00000
     42      -9.2991      2.00000
     43      -9.2644      2.00000
     44      -9.2201      2.00000
     45      -8.7178      2.00000
     46      -8.7015      2.00000
     47      -8.5843      2.00000
     48      -8.5733      2.00000
     49      -8.4142      2.00000
     50      -8.3598      2.00000
     51      -8.3070      2.00000
     52      -8.2777      2.00000
     53      -8.2159      2.00000
     54      -8.1344      2.00000
     55      -8.1131      2.00000
     56      -7.9885      2.00000
     57      -7.5385      2.00000
     58      -7.5193      2.00000
     59      -7.4929      2.00000
     60      -7.4700      2.00000
     61      -7.3990      2.00000
     62      -7.3760      2.00000
     63      -7.3641      2.00000
     64      -7.3451      2.00000
     65      -7.0981      2.00000
     66      -7.0918      2.00000
     67      -7.0759      2.00000
     68      -7.0508      2.00000
     69      -6.7532      2.00000
     70      -6.6886      2.00000
     71      -6.6780      2.00000
     72      -6.6452      2.00000
     73      -6.5752      2.00000
     74      -6.5556      2.00000
     75      -6.4772      2.00000
     76      -6.4299      2.00000
     77      -6.3223      2.00000
     78      -6.3085      2.00000
     79      -6.2452      2.00000
     80      -6.2021      2.00000
     81      -5.9886      2.00000
     82      -5.9259      2.00000
     83      -5.8108      2.00000
     84      -5.7771      2.00000
     85      -5.6411      2.00000
     86      -5.6076      2.00000
     87      -5.5739      2.00000
     88      -5.5395      2.00000
     89      -5.5030      2.00000
     90      -5.4846      2.00000
     91      -5.4169      2.00000
     92      -5.3654      2.00000
     93      -5.2202      2.00000
     94      -5.1618      2.00000
     95      -5.1185      2.00000
     96      -5.1023      2.00000
     97      -4.8880      2.00000
     98      -4.8297      2.00000
     99      -4.7762      2.00000
    100      -4.7382      2.00000
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    145      -1.4828      2.00000
    146      -1.4488      2.00000
    147      -1.3480      2.00000
    148      -1.2886      2.00000
    149      -1.2337      2.00000
    150      -1.1690      2.00000
    151      -1.1346      2.00000
    152      -1.1055      2.00000
    153      -0.9560      2.00079
    154      -0.8920      2.01190
    155      -0.8308      2.05736
    156      -0.7749      2.02864
    157       3.5959      0.00000
    158       3.6407      0.00000
    159       3.7017      0.00000
    160       3.7620      0.00000
    161       3.8261      0.00000
    162       3.8750      0.00000
    163       3.9049      0.00000
    164       3.9477      0.00000
    165       4.1309      0.00000
    166       4.2148      0.00000
    167       4.2613      0.00000
    168       4.3312      0.00000
    169       5.0682      0.00000
    170       5.4352      0.00000
    171       5.5030      0.00000
    172       5.7124      0.00000
    173       5.8468      0.00000
    174       5.9912      0.00000
    175       6.0465      0.00000
    176       6.1673      0.00000
    177       6.3457      0.00000
    178       6.3977      0.00000
    179       6.4599      0.00000
    180       6.6031      0.00000
    181       7.0566      0.00000
    182       7.1049      0.00000
    183       7.2685      0.00000
    184       7.3389      0.00000
    185       7.6633      0.00000
    186       7.7646      0.00000
    187       7.8547      0.00000
    188       7.9499      0.00000
    189       8.0359      0.00000
    190       8.0674      0.00000
    191       8.1403      0.00000
    192       8.2224      0.00000
    193       8.3425      0.00000
    194       8.3685      0.00000
    195       8.4284      0.00000
    196       8.4795      0.00000
    197       8.6170      0.00000
    198       8.6653      0.00000
    199       8.8236      0.00000
    200       8.9417      0.00000
    201       9.0489      0.00000
    202       9.1163      0.00000
    203       9.1690      0.00000
    204       9.2766      0.00000
    205       9.3044      0.00000
    206       9.4113      0.00000
    207       9.5126      0.00000
    208       9.5719      0.00000
    209       9.6619      0.00000
    210       9.7458      0.00000
    211       9.8159      0.00000
    212       9.9001      0.00000
    213       9.9823      0.00000
    214      10.0296      0.00000
    215      10.1113      0.00000
    216      10.1531      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.097  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.556   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.561   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.562   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.567   0.080   0.000   0.647
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.588   0.084   0.000   0.672
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.585   0.080   0.000   0.665
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.264  39.663 249.870

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.52: real time    7.53
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.48204 -2966.77172 -3817.93159    -0.24380     1.59797    -0.07451
  Hartree  3196.64540  3660.32414  3275.54939     0.13350     0.56846    -0.05648
  E(xc)   -1437.39976 -1435.00159 -1436.87619    -0.00047     0.00086    -0.00011
  Local   -3195.53125 -4497.86449 -3310.94670     0.03542    -1.83338     0.14229
  n-local  -948.37797  -979.40273  -965.27970    -0.00877    -0.00794    -0.00077
  augment   313.69401   319.29505   317.86176     0.00288    -0.00419    -0.00038
  Kinetic  5261.15960  5254.31127  5293.30562     0.10084    -0.18159    -0.00563
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.90173     0.08367     0.87633     0.01959     0.14020     0.00442
  in kB       1.89064     0.17544     1.83739     0.04108     0.29396     0.00927
  external pressure =        1.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.911E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.999E-03 -.182E-02 0.811E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.658E-03 0.314E-03 -.728E-03
   0.100E+03 0.911E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.741E-03 0.727E-04 0.125E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.338E-03 -.232E-03 -.110E-02
   0.833E+02 -.985E+02 -.105E+03   -.122E+03 0.911E+02 0.117E+03   0.392E+02 0.742E+01 -.118E+02   -.547E-03 0.190E-02 0.304E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.332E-03 -.808E-04 -.105E-02
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.822E-03 -.759E-04 0.840E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.395E-03 0.285E-03 -.887E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.411E-03 -.103E-04 0.889E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.467E-03 -.389E-03 -.104E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.299E-03 0.670E-03 0.718E-03
   0.758E+02 -.888E+02 0.125E+03   -.112E+03 0.768E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.799E-03 0.666E-03 -.195E-02
   -.641E+02 -.752E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.864E-03 0.384E-03 0.113E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.458E-03 -.280E-03 -.141E-02
   -.641E+02 0.752E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.216E-03 -.320E-03 0.906E-03
   0.641E+02 -.754E+02 0.128E+03   -.471E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.165E-02 -.106E-02 -.171E-02
   -.820E+02 -.160E+03 -.484E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.661E-03 0.486E-04 0.323E-03
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.667E-04 0.171E-03 -.258E-03
   -.820E+02 0.160E+03 -.496E+01   0.913E+02 -.183E+03 -.286E+02   -.931E+01 0.228E+02 0.335E+02   -.166E-03 0.340E-02 -.209E-02
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.658E-04 -.406E-03 -.109E-03
   0.997E+01 -.161E+03 0.415E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.339E+02   0.351E-03 0.333E-03 -.787E-03
   -.996E+01 0.161E+03 0.414E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   0.357E-03 0.305E-03 0.916E-03
   0.991E+01 0.161E+03 0.424E+01   -.197E+02 -.186E+03 0.296E+02   0.984E+01 0.245E+02 -.339E+02   -.900E-03 -.132E-03 0.933E-03
   -.995E+01 -.161E+03 0.415E+01   0.198E+02 0.185E+03 0.297E+02   -.984E+01 -.245E+02 -.339E+02   -.336E-03 -.574E-03 0.113E-02
   -.588E+02 0.811E+02 0.411E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   -.740E-03 -.352E-03 0.102E-02
   0.587E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.422E-03 0.250E-03 -.780E-03
   -.587E+02 -.811E+02 0.410E+02   0.631E+02 0.861E+02 -.450E+02   -.439E+01 -.494E+01 0.395E+01   0.638E-03 -.289E-03 0.954E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.500E-03 0.157E-04 -.846E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   -.104E-03 0.389E-03 0.409E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.475E-03 -.227E-03 -.634E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   0.377E-03 0.203E-03 0.380E-03
   -.425E+02 0.388E+02 -.922E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.233E-03 -.269E-03 -.761E-03
   -.271E+02 0.110E+03 -.468E+01   0.274E+02 -.118E+03 0.453E+01   -.289E+00 0.777E+01 0.151E+00   0.345E-03 0.120E-03 -.956E-04
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   0.868E-04 0.165E-03 0.137E-03
   -.271E+02 -.110E+03 -.466E+01   0.274E+02 0.118E+03 0.452E+01   -.289E+00 -.777E+01 0.150E+00   -.392E-03 0.949E-04 0.972E-04
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   -.916E-04 -.311E-03 0.220E-03
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.159E-03 0.324E-04 0.286E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.942E-04 -.583E-06 -.217E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.714E-04 -.304E-04 0.307E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.152E-03 0.111E-03 -.222E-03
   0.201E+02 0.208E+02 -.458E+02   -.224E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.344E-04 0.218E-03 0.591E-04
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.695E-04 -.210E-04 -.151E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.696E-04 0.119E-03 0.167E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.120E-03 0.106E-04 -.260E-03
   -.709E+01 0.548E+02 -.744E+00   0.740E+01 -.604E+02 0.646E+00   -.312E+00 0.569E+01 0.946E-01   0.704E-04 0.523E-05 -.855E-04
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   0.330E-04 0.336E-04 0.508E-04
   -.709E+01 -.547E+02 -.747E+00   0.740E+01 0.604E+02 0.648E+00   -.312E+00 -.569E+01 0.941E-01   -.531E-04 0.291E-03 -.101E-03
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.605E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   -.188E-04 -.273E-04 0.941E-04
   -.117E+02 -.274E+02 0.230E+02   0.121E+02 0.331E+02 -.255E+02   -.491E+00 -.580E+01 0.250E+01   0.265E-05 0.188E-03 -.347E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.841E-05 0.296E-04 -.112E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.121E-03 0.643E-04 0.455E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.206E-04 -.516E-04 -.359E-04
   0.353E+01 0.244E+02 0.310E+02   -.278E+01 -.292E+02 -.359E+02   -.748E+00 0.469E+01 0.490E+01   -.134E-03 -.586E-03 0.692E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.367E-05 0.592E-04 -.440E-04
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.135E-03 -.152E-04 0.404E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.502E-05 -.128E-04 -.552E-04
   -.390E+02 0.381E+00 -.192E+02   0.438E+02 -.137E+01 0.238E+02   -.474E+01 0.943E+00 -.459E+01   -.260E-03 -.102E-02 -.275E-03
   0.389E+02 -.803E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.126E-04 0.682E-04 0.141E-03
   -.389E+02 -.794E+00 -.191E+02   0.436E+02 0.178E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.143E-03 -.601E-04 -.165E-03
   0.389E+02 0.803E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.652E-04 -.501E-04 0.107E-03
   0.219E+02 -.366E+02 -.286E+02   -.227E+02 0.428E+02 0.321E+02   0.837E+00 -.615E+01 -.346E+01   -.223E-03 0.583E-04 0.207E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.894E-04 0.157E-04 0.137E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.544E-04 0.547E-04 -.113E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.103E-03 -.343E-04 0.153E-03
   0.157E+02 0.322E+02 -.306E+02   -.153E+02 -.375E+02 0.353E+02   -.441E+00 0.528E+01 -.467E+01   0.256E-03 -.118E-03 -.427E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.136E-03 0.857E-04 0.142E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.931E-04 -.829E-04 -.202E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.727E-04 -.409E-04 0.149E-03
   -.509E+02 -.877E-01 0.464E+02   0.559E+02 0.793E+00 -.493E+02   -.495E+01 -.241E+00 0.294E+01   0.588E-03 -.162E-01 -.514E-04
   0.511E+02 -.357E+00 0.463E+02   -.561E+02 -.104E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.110E-03 0.403E-03 0.151E-03
   -.511E+02 -.315E+00 0.463E+02   0.561E+02 -.145E+00 -.493E+02   -.495E+01 0.465E+00 0.294E+01   0.450E-03 0.553E-04 -.131E-03
   0.511E+02 0.354E+00 0.463E+02   -.561E+02 0.107E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.235E-04 -.260E-03 0.817E-04
   0.140E+03 0.193E+02 0.401E+01   -.168E+03 -.242E+02 -.196E+02   0.276E+02 0.486E+01 0.156E+02   0.273E-03 -.317E-02 0.314E-03
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.508E-03 0.277E-03 0.375E-03
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.250E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.372E-03 0.593E-04 -.453E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.313E-03 -.213E-03 0.395E-03
   -.310E+02 0.550E+01 -.111E+01   0.304E+02 -.565E+01 0.989E+00   0.644E+00 0.146E+00 0.115E+00   0.175E-02 -.152E-03 0.209E-02
   0.310E+02 -.560E+01 -.111E+01   -.304E+02 0.574E+01 0.991E+00   -.638E+00 -.143E+00 0.116E+00   -.519E-04 0.469E-03 -.206E-02
   -.310E+02 -.538E+01 -.113E+01   0.304E+02 0.554E+01 0.996E+00   0.639E+00 -.158E+00 0.127E+00   -.111E-02 -.190E-03 0.315E-02
   0.310E+02 0.565E+01 -.110E+01   -.304E+02 -.579E+01 0.986E+00   -.641E+00 0.140E+00 0.112E+00   0.284E-03 -.155E-02 -.381E-02
 -----------------------------------------------------------------------------------------------
   -.143E-01 -.123E+00 -.869E+02   -.195E-12 -.367E-12 -.366E-12   0.119E-01 0.143E+00 0.868E+02   0.177E-02 -.182E-01 -.224E-04


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.007962      0.003560      0.003031
      5.85174      4.41008      7.77832         0.008513     -0.000426      0.002979
      7.23227      0.58482      2.05292        -0.007883     -0.001287      0.003024
      1.49040      7.06570      7.77832         0.008082      0.000656      0.002150
      1.17849      1.78907      2.03720         0.002802     -0.000973     -0.007615
      7.54419      5.86146      7.76259         0.002289     -0.006279      0.002521
      5.53982      2.03619      2.03720        -0.001457     -0.006756      0.003006
      3.18285      5.61433      7.76259         0.001965      0.006523      0.001840
      3.88750      5.58035      0.47905        -0.001874      0.001404     -0.001518
      4.83517      2.07017      6.20445         0.001394     -0.001425     -0.001006
      8.24884      5.89543      0.47905        -0.001003     -0.001046     -0.000466
      0.47384      1.75509      6.20445         0.000229      0.000385     -0.002504
      2.19921      7.04183      0.44383         0.002798     -0.000709     -0.000927
      6.52346      0.60869      6.16923        -0.002793     -0.000237     -0.000769
      6.56055      4.43396      0.44383         0.003371      0.000710     -0.000305
      2.16213      3.21657      6.16923        -0.001040      0.001053      0.003506
      4.95944      4.93485      3.06032         0.002141     -0.004286     -0.005541
      3.76324      2.71567      8.78572        -0.001902      0.004546     -0.006164
      0.59810      6.54093      3.06032         0.004583     -0.016292     -0.002768
      8.12457      1.10959      8.78572        -0.001970     -0.004659     -0.006090
      4.40000      4.87738      5.22096        -0.000138     -0.006062      0.002263
      4.32268      2.77314     10.94636         0.000194      0.006344      0.002299
      0.03866      6.59841      5.22096         0.001513      0.007779     -0.001610
      8.68401      1.05212     10.94636        -0.000064     -0.006438      0.001441
      2.37244      2.12406      1.73943         0.010621     -0.021496     -0.014858
      6.35023      5.52646      7.46483        -0.014932      0.015869     -0.013608
      6.73378      1.70120      1.73943         0.014068      0.016791     -0.013816
      1.98889      5.94933      7.46483        -0.014167     -0.016154     -0.013874
      2.81168      6.04831      0.95156        -0.005275     -0.007228      0.013289
      5.91099      1.60222      6.67695         0.005324      0.007721      0.012808
      7.17302      5.42748      0.95156        -0.005809      0.006838      0.013185
      1.54966      2.22304      6.67695         0.006995     -0.006032      0.012566
      4.70718      4.30298      4.13649        -0.000868      0.014198      0.004996
      4.01549      3.34754      9.86189         0.000844     -0.014740      0.005263
      0.34584      7.17281      4.13649        -0.003206     -0.014890      0.014572
      8.37683      0.47772      9.86189         0.000790      0.014716      0.005226
      2.98832      1.39735      1.17067         0.000069      0.002328      0.001175
      5.73435      6.25318      6.89606         0.000987     -0.002162      0.001045
      7.34966      2.42791      1.17067        -0.000907     -0.002288      0.001022
      1.37301      5.22261      6.89606         0.001040      0.001985      0.001073
      2.37727      5.57205      1.85315         0.000353      0.000759     -0.000482
      6.34540      2.07847      7.57855        -0.000281     -0.001199     -0.000578
      6.73861      5.90374      1.85315         0.000244     -0.001202     -0.000571
      1.98406      1.74679      7.57855        -0.000107      0.000720     -0.000500
      4.76269      3.19589      4.11436        -0.000168      0.000968     -0.001217
      3.95998      4.45464      9.83976         0.000187     -0.000978     -0.001242
      0.40136      0.62937      4.11436        -0.000026     -0.001887     -0.002560
      8.32132      7.02115      9.83976         0.000199      0.000903     -0.001279
      0.71609      4.85159      3.46300        -0.006854     -0.173319      0.058758
      8.00658      2.79893      9.18840         0.000768     -0.002508      0.001335
      5.07743      6.62420      3.46300        -0.000807     -0.002461      0.001345
      3.64524      1.02633      9.18840         0.000724      0.002483      0.001352
      0.74117      3.15247      3.13074         0.001319     -0.124452     -0.084842
      7.98150      4.49805      8.85614         0.002843     -0.007657      0.007877
      5.10251      0.67279      3.13074        -0.002884     -0.007529      0.007818
      3.62016      6.97773      8.85614         0.002802      0.007542      0.007798
      1.38574      3.72703      4.60455         0.013704     -0.044110      0.008370
      7.33694      3.92350     10.32994         0.002754     -0.002759     -0.007038
      5.74708      0.09823      4.60455        -0.002752     -0.002576     -0.006844
      2.97560      7.55229     10.32994         0.002730      0.002711     -0.006928
      7.95018      4.68042      4.99747         0.028689      0.000107     -0.014262
      0.77249      2.97011     10.72287        -0.003575      0.003809     -0.001516
      3.58884      6.79537      4.99747         0.003797      0.003830     -0.001516
      5.13383      0.85515     10.72287        -0.003642     -0.003860     -0.001606
      8.13240      3.03149      5.17369        -0.026593      0.007048      0.004899
      0.59027      4.61903     10.89909         0.000724     -0.006881     -0.003910
      3.77106      0.79377      5.17369        -0.000669     -0.006676     -0.003838
      4.95161      6.85675     10.89909         0.000609      0.006783     -0.003884
      0.63090      3.87424      3.88237        -0.010528      0.447656      0.014365
      8.09177      3.76879      9.60776        -0.009248      0.005355     -0.001365
      4.99224      7.59405      3.88237         0.009117      0.005288     -0.001611
      3.73043      0.05648      9.60776        -0.009315     -0.005380     -0.001180
      8.04581      3.79255      4.47702        -0.011105     -0.079187      0.011759
      0.67686      3.85797     10.20242         0.010467      0.004142      0.003672
      3.68447      0.03271      4.47702        -0.010632      0.004002      0.003645
      5.03820      7.61781     10.20242         0.010603     -0.004169      0.003199
      4.72373      3.82033      1.26521        -0.000054      0.000358     -0.001680
      3.99894      3.83020      6.99060        -0.001262     -0.001194     -0.001793
      0.36239      0.00493      1.26521         0.001291      0.002132     -0.004099
      8.36028      7.64559      6.99060        -0.000782      0.001843     -0.000692
 -----------------------------------------------------------------------------------
    total drift:                               -0.000647      0.001841     -0.157099


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62025943 eV

  energy  without entropy=     -482.63744712  energy(sigma->0) =     -482.62598866

 d Force = 0.1434798E-03[-0.671E-02, 0.700E-02]  d Energy = 0.9858231E-04 0.449E-04
 d Force =-0.1508848E-02[-0.119E-01, 0.887E-02]  d Ewald  =-0.1636990E-02 0.128E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  59/ 66
  Displacement:        2/  2
  Total:             118/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.88: real time    0.88
     LOOP+:  cpu time   40.14: real time   40.23


----------------------------------------- Iteration  120(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.92: real time    4.92
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.01: real time    5.02

 eigenvalue-minimisations  :  4008
 total energy-change (2. order) :-0.3828375E-04  (-0.4543489E-01)
 number of electron     312.0020645 magnetization 
 augmentation part       51.5870102 magnetization 

 Broyden mixing:
  rms(total) = 0.13421E-01    rms(broyden)= 0.13364E-01
  rms(prec ) = 0.15091E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.73338870
  -Hartree energ DENC   =    -10132.85286246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33888842
  PAW double counting   =     28142.04107656   -28903.18167667
  entropy T*S    EENTRO =         0.01718683
  eigenvalues    EBANDS =     -2544.63872059
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62029814 eV

  energy without entropy =     -482.63748497  energy(sigma->0) =     -482.62602709


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  120(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.50: real time    5.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.58: real time    5.59

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.2778183E-04  (-0.2567322E-03)
 number of electron     312.0020645 magnetization 
 augmentation part       51.5869905 magnetization 

 Broyden mixing:
  rms(total) = 0.76537E-02    rms(broyden)= 0.76504E-02
  rms(prec ) = 0.86249E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7578
  1.7578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.73338870
  -Hartree energ DENC   =    -10132.88049394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33983651
  PAW double counting   =     28142.61727459   -28903.75782811
  entropy T*S    EENTRO =         0.01720609
  eigenvalues    EBANDS =     -2544.61213083
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62032593 eV

  energy without entropy =     -482.63753202  energy(sigma->0) =     -482.62606129


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  120(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.43: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.51

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.6497337E-04  (-0.2447581E-04)
 number of electron     312.0020645 magnetization 
 augmentation part       51.5868932 magnetization 

 Broyden mixing:
  rms(total) = 0.16708E-02    rms(broyden)= 0.16694E-02
  rms(prec ) = 0.18379E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5979
  1.0646  2.1312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.73338870
  -Hartree energ DENC   =    -10132.90342279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34058630
  PAW double counting   =     28142.91382718   -28904.05484851
  entropy T*S    EENTRO =         0.01723176
  eigenvalues    EBANDS =     -2544.58944467
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62026095 eV

  energy without entropy =     -482.63749271  energy(sigma->0) =     -482.62600487


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  120(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.42: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.49: real time    5.51

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.4196565E-05  (-0.4348130E-05)
 number of electron     312.0020645 magnetization 
 augmentation part       51.5869390 magnetization 

 Broyden mixing:
  rms(total) = 0.74903E-03    rms(broyden)= 0.74869E-03
  rms(prec ) = 0.84130E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5351
  2.2681  1.1686  1.1686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.73338870
  -Hartree energ DENC   =    -10132.89263668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33997887
  PAW double counting   =     28142.98929413   -28904.12975659
  entropy T*S    EENTRO =         0.01722415
  eigenvalues    EBANDS =     -2544.60017880
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62026515 eV

  energy without entropy =     -482.63748930  energy(sigma->0) =     -482.62600653


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  120(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.57: real time    5.58
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.62: real time    5.63

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) : 0.2376341E-06  (-0.1875684E-06)
 number of electron     312.0020645 magnetization 
 augmentation part       51.5869390 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.73338870
  -Hartree energ DENC   =    -10132.89074352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33988402
  PAW double counting   =     28143.05261104   -28904.19322324
  entropy T*S    EENTRO =         0.01721780
  eigenvalues    EBANDS =     -2544.60182079
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62026491 eV

  energy without entropy =     -482.63748271  energy(sigma->0) =     -482.62600418


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8700
   2-  1s   -505.8694
   3-  1s   -505.8695
   4-  1s   -505.8691
   5-  1s   -506.0310
   6-  1s   -506.0271
   7-  1s   -506.0271
   8-  1s   -506.0267
   9-  1s   -506.0320
  10-  1s   -506.0320
  11-  1s   -506.0319
  12-  1s   -506.0308
  13-  1s   -506.1472
  14-  1s   -506.1470
  15-  1s   -506.1467
  16-  1s   -506.1410
  17-  1s   -505.9746
  18-  1s   -505.9735
  19-  1s   -505.9768
  20-  1s   -505.9739
  21-  1s   -505.9166
  22-  1s   -505.9161
  23-  1s   -505.9173
  24-  1s   -505.9164
  25-  1s   -267.2590
  26-  1s   -267.2574
  27-  1s   -267.2575
  28-  1s   -267.2570
  29-  1s   -267.3743
  30-  1s   -267.3741
  31-  1s   -267.3740
  32-  1s   -267.3718
  33-  1s   -267.2756
  34-  1s   -267.2748
  35-  1s   -267.2758
  36-  1s   -267.2752
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3113
  70-  1s   -378.3143
  71-  1s   -378.3147
  72-  1s   -378.3142
  73-  1s   -376.6128
  74-  1s   -376.6138
  75-  1s   -376.6143
  76-  1s   -376.6138
  77-  1s  -9518.5427  2s  -1151.9868  2p   -997.6371  3s   -123.5714  3p    -77.7687
     
  78-  1s  -9518.5430  2s  -1151.9870  2p   -997.6373  3s   -123.5713  3p    -77.7686
     
  79-  1s  -9518.5436  2s  -1151.9876  2p   -997.6379  3s   -123.5722  3p    -77.7695
     
  80-  1s  -9518.5439  2s  -1151.9879  2p   -997.6382  3s   -123.5721  3p    -77.7695
     

 E-fermi :  -0.6834     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0694      2.00000
      2     -22.0256      2.00000
      3     -21.9414      2.00000
      4     -21.9393      2.00000
      5     -21.8686      2.00000
      6     -21.8676      2.00000
      7     -21.8354      2.00000
      8     -21.8234      2.00000
      9     -21.8089      2.00000
     10     -21.7904      2.00000
     11     -21.7846      2.00000
     12     -21.7676      2.00000
     13     -20.0547      2.00000
     14     -20.0385      2.00000
     15     -20.0333      2.00000
     16     -20.0312      2.00000
     17     -19.8457      2.00000
     18     -19.7947      2.00000
     19     -19.6581      2.00000
     20     -19.6535      2.00000
     21     -19.5995      2.00000
     22     -19.5813      2.00000
     23     -19.5565      2.00000
     24     -19.5429      2.00000
     25     -19.5187      2.00000
     26     -19.4688      2.00000
     27     -19.4679      2.00000
     28     -19.4654      2.00000
     29     -14.4688      2.00000
     30     -14.4665      2.00000
     31     -14.4611      2.00000
     32     -14.4550      2.00000
     33      -9.9368      2.00000
     34      -9.8835      2.00000
     35      -9.8638      2.00000
     36      -9.8050      2.00000
     37      -9.7404      2.00000
     38      -9.6702      2.00000
     39      -9.5966      2.00000
     40      -9.5906      2.00000
     41      -9.2706      2.00000
     42      -9.1528      2.00000
     43      -9.1304      2.00000
     44      -9.0396      2.00000
     45      -8.5978      2.00000
     46      -8.5946      2.00000
     47      -8.5878      2.00000
     48      -8.5680      2.00000
     49      -8.5248      2.00000
     50      -8.5220      2.00000
     51      -8.2699      2.00000
     52      -8.2497      2.00000
     53      -8.2360      2.00000
     54      -8.2268      2.00000
     55      -7.8150      2.00000
     56      -7.6453      2.00000
     57      -7.6279      2.00000
     58      -7.6090      2.00000
     59      -7.5385      2.00000
     60      -7.4430      2.00000
     61      -7.4296      2.00000
     62      -7.4198      2.00000
     63      -7.3523      2.00000
     64      -7.3362      2.00000
     65      -7.1521      2.00000
     66      -7.1364      2.00000
     67      -7.1285      2.00000
     68      -7.0476      2.00000
     69      -6.8049      2.00000
     70      -6.7695      2.00000
     71      -6.7381      2.00000
     72      -6.7286      2.00000
     73      -6.6516      2.00000
     74      -6.5490      2.00000
     75      -6.4857      2.00000
     76      -6.3972      2.00000
     77      -6.2660      2.00000
     78      -6.2066      2.00000
     79      -6.1096      2.00000
     80      -6.0829      2.00000
     81      -6.0536      2.00000
     82      -5.9077      2.00000
     83      -5.7575      2.00000
     84      -5.7147      2.00000
     85      -5.6802      2.00000
     86      -5.5970      2.00000
     87      -5.5749      2.00000
     88      -5.5548      2.00000
     89      -5.4953      2.00000
     90      -5.4478      2.00000
     91      -5.4179      2.00000
     92      -5.4026      2.00000
     93      -5.3002      2.00000
     94      -5.2305      2.00000
     95      -5.1419      2.00000
     96      -5.0631      2.00000
     97      -4.9863      2.00000
     98      -4.9590      2.00000
     99      -4.8237      2.00000
    100      -4.7698      2.00000
    101      -4.7549      2.00000
    102      -4.6332      2.00000
    103      -4.5854      2.00000
    104      -4.5689      2.00000
    105      -4.5182      2.00000
    106      -4.4821      2.00000
    107      -4.4394      2.00000
    108      -4.4193      2.00000
    109      -4.2606      2.00000
    110      -4.2432      2.00000
    111      -4.2036      2.00000
    112      -4.1346      2.00000
    113      -4.0986      2.00000
    114      -3.8960      2.00000
    115      -3.7723      2.00000
    116      -3.7673      2.00000
    117      -3.7466      2.00000
    118      -3.3500      2.00000
    119      -2.9821      2.00000
    120      -2.8445      2.00000
    121      -2.8106      2.00000
    122      -2.7219      2.00000
    123      -2.6724      2.00000
    124      -2.6623      2.00000
    125      -2.5902      2.00000
    126      -2.5051      2.00000
    127      -2.4763      2.00000
    128      -2.4436      2.00000
    129      -2.3614      2.00000
    130      -2.3134      2.00000
    131      -2.2924      2.00000
    132      -2.2898      2.00000
    133      -2.2029      2.00000
    134      -2.1684      2.00000
    135      -2.1078      2.00000
    136      -2.0874      2.00000
    137      -2.0761      2.00000
    138      -2.0561      2.00000
    139      -1.8707      2.00000
    140      -1.8648      2.00000
    141      -1.8270      2.00000
    142      -1.6542      2.00000
    143      -1.6412      2.00000
    144      -1.6306      2.00000
    145      -1.3533      2.00000
    146      -1.3075      2.00000
    147      -1.3060      2.00000
    148      -1.2439      2.00000
    149      -1.2421      2.00000
    150      -1.2147      2.00000
    151      -1.1648      2.00000
    152      -1.0579      2.00000
    153      -1.0276      2.00001
    154      -0.8158      2.06826
    155      -0.7470      1.87064
    156      -0.6973      1.23264
    157       3.5931      0.00000
    158       3.6317      0.00000
    159       3.6914      0.00000
    160       3.7628      0.00000
    161       3.7822      0.00000
    162       3.8888      0.00000
    163       4.0246      0.00000
    164       4.0735      0.00000
    165       4.1126      0.00000
    166       4.1256      0.00000
    167       4.2114      0.00000
    168       4.3915      0.00000
    169       4.6193      0.00000
    170       5.1044      0.00000
    171       5.7038      0.00000
    172       5.8631      0.00000
    173       6.0747      0.00000
    174       6.1385      0.00000
    175       6.3219      0.00000
    176       6.4014      0.00000
    177       6.5801      0.00000
    178       6.5968      0.00000
    179       6.7154      0.00000
    180       6.7679      0.00000
    181       6.8722      0.00000
    182       7.1148      0.00000
    183       7.1314      0.00000
    184       7.4125      0.00000
    185       7.4690      0.00000
    186       7.6078      0.00000
    187       7.7291      0.00000
    188       7.7423      0.00000
    189       7.8666      0.00000
    190       7.9209      0.00000
    191       8.0140      0.00000
    192       8.2287      0.00000
    193       8.2313      0.00000
    194       8.2715      0.00000
    195       8.3163      0.00000
    196       8.4390      0.00000
    197       8.5666      0.00000
    198       8.7111      0.00000
    199       8.7386      0.00000
    200       8.7677      0.00000
    201       8.9269      0.00000
    202       9.0877      0.00000
    203       9.2634      0.00000
    204       9.2740      0.00000
    205       9.2773      0.00000
    206       9.3774      0.00000
    207       9.4421      0.00000
    208       9.5945      0.00000
    209       9.7413      0.00000
    210       9.7454      0.00000
    211       9.7609      0.00000
    212       9.9099      0.00000
    213       9.9963      0.00000
    214      10.1674      0.00000
    215      10.1799      0.00000
    216      10.1881      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0431      2.00000
      2     -22.0044      2.00000
      3     -21.9826      2.00000
      4     -21.9600      2.00000
      5     -21.8564      2.00000
      6     -21.8538      2.00000
      7     -21.8361      2.00000
      8     -21.8299      2.00000
      9     -21.8074      2.00000
     10     -21.8000      2.00000
     11     -21.7820      2.00000
     12     -21.7720      2.00000
     13     -20.0540      2.00000
     14     -20.0369      2.00000
     15     -20.0338      2.00000
     16     -20.0323      2.00000
     17     -19.8037      2.00000
     18     -19.7598      2.00000
     19     -19.7126      2.00000
     20     -19.6904      2.00000
     21     -19.5785      2.00000
     22     -19.5609      2.00000
     23     -19.5503      2.00000
     24     -19.5422      2.00000
     25     -19.5157      2.00000
     26     -19.4893      2.00000
     27     -19.4737      2.00000
     28     -19.4722      2.00000
     29     -14.4668      2.00000
     30     -14.4653      2.00000
     31     -14.4629      2.00000
     32     -14.4558      2.00000
     33      -9.9207      2.00000
     34      -9.8910      2.00000
     35      -9.8386      2.00000
     36      -9.8095      2.00000
     37      -9.7186      2.00000
     38      -9.6555      2.00000
     39      -9.6421      2.00000
     40      -9.6173      2.00000
     41      -9.2398      2.00000
     42      -9.1819      2.00000
     43      -9.0574      2.00000
     44      -9.0251      2.00000
     45      -8.6112      2.00000
     46      -8.6008      2.00000
     47      -8.5851      2.00000
     48      -8.5747      2.00000
     49      -8.4780      2.00000
     50      -8.4202      2.00000
     51      -8.3061      2.00000
     52      -8.2631      2.00000
     53      -8.2454      2.00000
     54      -8.1949      2.00000
     55      -8.1120      2.00000
     56      -7.9647      2.00000
     57      -7.5917      2.00000
     58      -7.5276      2.00000
     59      -7.4520      2.00000
     60      -7.4186      2.00000
     61      -7.4180      2.00000
     62      -7.3913      2.00000
     63      -7.3870      2.00000
     64      -7.3549      2.00000
     65      -7.1419      2.00000
     66      -7.1292      2.00000
     67      -7.0791      2.00000
     68      -7.0560      2.00000
     69      -6.7831      2.00000
     70      -6.7288      2.00000
     71      -6.6839      2.00000
     72      -6.6347      2.00000
     73      -6.5882      2.00000
     74      -6.5623      2.00000
     75      -6.4224      2.00000
     76      -6.3953      2.00000
     77      -6.3064      2.00000
     78      -6.2468      2.00000
     79      -6.2122      2.00000
     80      -6.1388      2.00000
     81      -5.9827      2.00000
     82      -5.8485      2.00000
     83      -5.8425      2.00000
     84      -5.7264      2.00000
     85      -5.6889      2.00000
     86      -5.6144      2.00000
     87      -5.5812      2.00000
     88      -5.5556      2.00000
     89      -5.5081      2.00000
     90      -5.4913      2.00000
     91      -5.4284      2.00000
     92      -5.4169      2.00000
     93      -5.1935      2.00000
     94      -5.1588      2.00000
     95      -5.1464      2.00000
     96      -5.0724      2.00000
     97      -4.8651      2.00000
     98      -4.8110      2.00000
     99      -4.7849      2.00000
    100      -4.6900      2.00000
    101      -4.6793      2.00000
    102      -4.6265      2.00000
    103      -4.6240      2.00000
    104      -4.5686      2.00000
    105      -4.5652      2.00000
    106      -4.5116      2.00000
    107      -4.4949      2.00000
    108      -4.4376      2.00000
    109      -4.2508      2.00000
    110      -4.2288      2.00000
    111      -4.1596      2.00000
    112      -4.1431      2.00000
    113      -4.1028      2.00000
    114      -4.0447      2.00000
    115      -4.0234      2.00000
    116      -3.9783      2.00000
    117      -3.6305      2.00000
    118      -3.2887      2.00000
    119      -3.2716      2.00000
    120      -3.1072      2.00000
    121      -2.6452      2.00000
    122      -2.6421      2.00000
    123      -2.5922      2.00000
    124      -2.5396      2.00000
    125      -2.4780      2.00000
    126      -2.4318      2.00000
    127      -2.3997      2.00000
    128      -2.3952      2.00000
    129      -2.3098      2.00000
    130      -2.2705      2.00000
    131      -2.2418      2.00000
    132      -2.2006      2.00000
    133      -2.1939      2.00000
    134      -2.1640      2.00000
    135      -2.1448      2.00000
    136      -2.1196      2.00000
    137      -2.0772      2.00000
    138      -2.0137      2.00000
    139      -1.9760      2.00000
    140      -1.8603      2.00000
    141      -1.8554      2.00000
    142      -1.7260      2.00000
    143      -1.6658      2.00000
    144      -1.6596      2.00000
    145      -1.3658      2.00000
    146      -1.2949      2.00000
    147      -1.2857      2.00000
    148      -1.2707      2.00000
    149      -1.1892      2.00000
    150      -1.1812      2.00000
    151      -1.0927      2.00000
    152      -1.0401      2.00001
    153      -0.9924      2.00011
    154      -0.9055      2.00734
    155      -0.8505      2.03968
    156      -0.8220      2.06457
    157       3.6026      0.00000
    158       3.6733      0.00000
    159       3.7489      0.00000
    160       3.8152      0.00000
    161       3.8479      0.00000
    162       3.8714      0.00000
    163       3.9510      0.00000
    164       3.9864      0.00000
    165       4.0915      0.00000
    166       4.1525      0.00000
    167       4.2193      0.00000
    168       4.3332      0.00000
    169       4.8234      0.00000
    170       5.2876      0.00000
    171       5.2955      0.00000
    172       5.6509      0.00000
    173       6.0305      0.00000
    174       6.0924      0.00000
    175       6.2658      0.00000
    176       6.3060      0.00000
    177       6.5868      0.00000
    178       6.6041      0.00000
    179       6.7465      0.00000
    180       6.8544      0.00000
    181       6.9326      0.00000
    182       7.0515      0.00000
    183       7.1416      0.00000
    184       7.2962      0.00000
    185       7.4454      0.00000
    186       7.5851      0.00000
    187       7.6259      0.00000
    188       7.8723      0.00000
    189       7.9665      0.00000
    190       7.9947      0.00000
    191       8.1634      0.00000
    192       8.1972      0.00000
    193       8.3440      0.00000
    194       8.4201      0.00000
    195       8.4650      0.00000
    196       8.5317      0.00000
    197       8.6319      0.00000
    198       8.7068      0.00000
    199       8.7915      0.00000
    200       8.9070      0.00000
    201       9.0069      0.00000
    202       9.1229      0.00000
    203       9.1623      0.00000
    204       9.2249      0.00000
    205       9.2501      0.00000
    206       9.2942      0.00000
    207       9.3226      0.00000
    208       9.5380      0.00000
    209       9.6517      0.00000
    210       9.7174      0.00000
    211       9.9601      0.00000
    212      10.0171      0.00000
    213      10.0678      0.00000
    214      10.1030      0.00000
    215      10.1411      0.00000
    216      10.1575      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0386      2.00000
      2     -22.0113      2.00000
      3     -21.9324      2.00000
      4     -21.9305      2.00000
      5     -21.9008      2.00000
      6     -21.8938      2.00000
      7     -21.8300      2.00000
      8     -21.8241      2.00000
      9     -21.8071      2.00000
     10     -21.7996      2.00000
     11     -21.7893      2.00000
     12     -21.7743      2.00000
     13     -20.0526      2.00000
     14     -20.0354      2.00000
     15     -20.0324      2.00000
     16     -20.0317      2.00000
     17     -19.8128      2.00000
     18     -19.7777      2.00000
     19     -19.6553      2.00000
     20     -19.6458      2.00000
     21     -19.6374      2.00000
     22     -19.6329      2.00000
     23     -19.5347      2.00000
     24     -19.5314      2.00000
     25     -19.4991      2.00000
     26     -19.4787      2.00000
     27     -19.4735      2.00000
     28     -19.4715      2.00000
     29     -14.4667      2.00000
     30     -14.4654      2.00000
     31     -14.4627      2.00000
     32     -14.4558      2.00000
     33      -9.8451      2.00000
     34      -9.7949      2.00000
     35      -9.7738      2.00000
     36      -9.7059      2.00000
     37      -9.6740      2.00000
     38      -9.6362      2.00000
     39      -9.5730      2.00000
     40      -9.5264      2.00000
     41      -9.4238      2.00000
     42      -9.2917      2.00000
     43      -9.2451      2.00000
     44      -9.2031      2.00000
     45      -8.7060      2.00000
     46      -8.6938      2.00000
     47      -8.5768      2.00000
     48      -8.5714      2.00000
     49      -8.4438      2.00000
     50      -8.4296      2.00000
     51      -8.2759      2.00000
     52      -8.2592      2.00000
     53      -8.2143      2.00000
     54      -8.1875      2.00000
     55      -8.0564      2.00000
     56      -7.9387      2.00000
     57      -7.5538      2.00000
     58      -7.5182      2.00000
     59      -7.4888      2.00000
     60      -7.4623      2.00000
     61      -7.4230      2.00000
     62      -7.3791      2.00000
     63      -7.3590      2.00000
     64      -7.3423      2.00000
     65      -7.1016      2.00000
     66      -7.0986      2.00000
     67      -7.0714      2.00000
     68      -7.0368      2.00000
     69      -6.7307      2.00000
     70      -6.6748      2.00000
     71      -6.6703      2.00000
     72      -6.6211      2.00000
     73      -6.5946      2.00000
     74      -6.5824      2.00000
     75      -6.4885      2.00000
     76      -6.4856      2.00000
     77      -6.3051      2.00000
     78      -6.3002      2.00000
     79      -6.2248      2.00000
     80      -6.2187      2.00000
     81      -6.0019      2.00000
     82      -5.9199      2.00000
     83      -5.7782      2.00000
     84      -5.7501      2.00000
     85      -5.6532      2.00000
     86      -5.5922      2.00000
     87      -5.5793      2.00000
     88      -5.5468      2.00000
     89      -5.5107      2.00000
     90      -5.4599      2.00000
     91      -5.4115      2.00000
     92      -5.3731      2.00000
     93      -5.2102      2.00000
     94      -5.1926      2.00000
     95      -5.0990      2.00000
     96      -5.0944      2.00000
     97      -4.8518      2.00000
     98      -4.8298      2.00000
     99      -4.7711      2.00000
    100      -4.7234      2.00000
    101      -4.6762      2.00000
    102      -4.6628      2.00000
    103      -4.6123      2.00000
    104      -4.5614      2.00000
    105      -4.5480      2.00000
    106      -4.5124      2.00000
    107      -4.4852      2.00000
    108      -4.4491      2.00000
    109      -4.2618      2.00000
    110      -4.2406      2.00000
    111      -4.2061      2.00000
    112      -4.2025      2.00000
    113      -4.1599      2.00000
    114      -4.0603      2.00000
    115      -4.0583      2.00000
    116      -4.0023      2.00000
    117      -3.4905      2.00000
    118      -3.2126      2.00000
    119      -3.0635      2.00000
    120      -2.9917      2.00000
    121      -2.6185      2.00000
    122      -2.6127      2.00000
    123      -2.5434      2.00000
    124      -2.5336      2.00000
    125      -2.4471      2.00000
    126      -2.4230      2.00000
    127      -2.4090      2.00000
    128      -2.3028      2.00000
    129      -2.3020      2.00000
    130      -2.2639      2.00000
    131      -2.2501      2.00000
    132      -2.1940      2.00000
    133      -2.1839      2.00000
    134      -2.1645      2.00000
    135      -2.1171      2.00000
    136      -2.1051      2.00000
    137      -2.0174      2.00000
    138      -2.0171      2.00000
    139      -1.9467      2.00000
    140      -1.9216      2.00000
    141      -1.8354      2.00000
    142      -1.8182      2.00000
    143      -1.7747      2.00000
    144      -1.7217      2.00000
    145      -1.4779      2.00000
    146      -1.4486      2.00000
    147      -1.2747      2.00000
    148      -1.2679      2.00000
    149      -1.1786      2.00000
    150      -1.1464      2.00000
    151      -1.0655      2.00000
    152      -1.0285      2.00001
    153      -1.0073      2.00005
    154      -0.8852      2.01506
    155      -0.8639      2.02848
    156      -0.8233      2.06359
    157       3.5489      0.00000
    158       3.5733      0.00000
    159       3.7213      0.00000
    160       3.7601      0.00000
    161       3.8017      0.00000
    162       3.8602      0.00000
    163       3.9231      0.00000
    164       3.9591      0.00000
    165       4.1970      0.00000
    166       4.2069      0.00000
    167       4.2892      0.00000
    168       4.3672      0.00000
    169       4.9107      0.00000
    170       5.3499      0.00000
    171       5.5840      0.00000
    172       5.7702      0.00000
    173       6.0289      0.00000
    174       6.1452      0.00000
    175       6.1574      0.00000
    176       6.3201      0.00000
    177       6.3387      0.00000
    178       6.4098      0.00000
    179       6.5754      0.00000
    180       6.7131      0.00000
    181       6.9489      0.00000
    182       6.9759      0.00000
    183       7.1231      0.00000
    184       7.1959      0.00000
    185       7.6635      0.00000
    186       7.6806      0.00000
    187       7.8116      0.00000
    188       7.9215      0.00000
    189       7.9325      0.00000
    190       8.0563      0.00000
    191       8.0940      0.00000
    192       8.1287      0.00000
    193       8.2212      0.00000
    194       8.2440      0.00000
    195       8.4037      0.00000
    196       8.5073      0.00000
    197       8.5427      0.00000
    198       8.6680      0.00000
    199       8.8147      0.00000
    200       8.8995      0.00000
    201       8.9024      0.00000
    202       9.0889      0.00000
    203       9.1819      0.00000
    204       9.2038      0.00000
    205       9.2532      0.00000
    206       9.4720      0.00000
    207       9.5498      0.00000
    208       9.6827      0.00000
    209       9.7555      0.00000
    210       9.7993      0.00000
    211       9.8804      0.00000
    212       9.9193      0.00000
    213       9.9881      0.00000
    214      10.0898      0.00000
    215      10.1239      0.00000
    216      10.2185      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0168      2.00000
      2     -21.9932      2.00000
      3     -21.9658      2.00000
      4     -21.9518      2.00000
      5     -21.8783      2.00000
      6     -21.8765      2.00000
      7     -21.8426      2.00000
      8     -21.8358      2.00000
      9     -21.8125      2.00000
     10     -21.8018      2.00000
     11     -21.7857      2.00000
     12     -21.7761      2.00000
     13     -20.0523      2.00000
     14     -20.0346      2.00000
     15     -20.0327      2.00000
     16     -20.0317      2.00000
     17     -19.7781      2.00000
     18     -19.7487      2.00000
     19     -19.6998      2.00000
     20     -19.6820      2.00000
     21     -19.6029      2.00000
     22     -19.6017      2.00000
     23     -19.5474      2.00000
     24     -19.5453      2.00000
     25     -19.5063      2.00000
     26     -19.5016      2.00000
     27     -19.4693      2.00000
     28     -19.4642      2.00000
     29     -14.4657      2.00000
     30     -14.4649      2.00000
     31     -14.4635      2.00000
     32     -14.4559      2.00000
     33      -9.8353      2.00000
     34      -9.8057      2.00000
     35      -9.7555      2.00000
     36      -9.7157      2.00000
     37      -9.6382      2.00000
     38      -9.6238      2.00000
     39      -9.5846      2.00000
     40      -9.5590      2.00000
     41      -9.3862      2.00000
     42      -9.2993      2.00000
     43      -9.2656      2.00000
     44      -9.2193      2.00000
     45      -8.7179      2.00000
     46      -8.7014      2.00000
     47      -8.5840      2.00000
     48      -8.5711      2.00000
     49      -8.4128      2.00000
     50      -8.3610      2.00000
     51      -8.3067      2.00000
     52      -8.2829      2.00000
     53      -8.2157      2.00000
     54      -8.1350      2.00000
     55      -8.1161      2.00000
     56      -7.9892      2.00000
     57      -7.5386      2.00000
     58      -7.5194      2.00000
     59      -7.4928      2.00000
     60      -7.4697      2.00000
     61      -7.3987      2.00000
     62      -7.3756      2.00000
     63      -7.3634      2.00000
     64      -7.3449      2.00000
     65      -7.0977      2.00000
     66      -7.0883      2.00000
     67      -7.0753      2.00000
     68      -7.0466      2.00000
     69      -6.7520      2.00000
     70      -6.6868      2.00000
     71      -6.6774      2.00000
     72      -6.6437      2.00000
     73      -6.5734      2.00000
     74      -6.5536      2.00000
     75      -6.4766      2.00000
     76      -6.4291      2.00000
     77      -6.3231      2.00000
     78      -6.3085      2.00000
     79      -6.2450      2.00000
     80      -6.2016      2.00000
     81      -5.9882      2.00000
     82      -5.9261      2.00000
     83      -5.8107      2.00000
     84      -5.7775      2.00000
     85      -5.6405      2.00000
     86      -5.6080      2.00000
     87      -5.5736      2.00000
     88      -5.5394      2.00000
     89      -5.5031      2.00000
     90      -5.4841      2.00000
     91      -5.4165      2.00000
     92      -5.3657      2.00000
     93      -5.2222      2.00000
     94      -5.1593      2.00000
     95      -5.1165      2.00000
     96      -5.1033      2.00000
     97      -4.8879      2.00000
     98      -4.8297      2.00000
     99      -4.7763      2.00000
    100      -4.7383      2.00000
    101      -4.6967      2.00000
    102      -4.6692      2.00000
    103      -4.6250      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4626      2.00000
    108      -4.4262      2.00000
    109      -4.2660      2.00000
    110      -4.2483      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1149      2.00000
    114      -4.0402      2.00000
    115      -4.0109      2.00000
    116      -3.8818      2.00000
    117      -3.3343      2.00000
    118      -3.1309      2.00000
    119      -2.9351      2.00000
    120      -2.8809      2.00000
    121      -2.8042      2.00000
    122      -2.7638      2.00000
    123      -2.6225      2.00000
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    125      -2.4784      2.00000
    126      -2.4233      2.00000
    127      -2.3659      2.00000
    128      -2.3338      2.00000
    129      -2.2977      2.00000
    130      -2.2732      2.00000
    131      -2.2438      2.00000
    132      -2.2126      2.00000
    133      -2.1746      2.00000
    134      -2.1130      2.00000
    135      -2.0787      2.00000
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    138      -1.9910      2.00000
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    140      -1.9298      2.00000
    141      -1.8614      2.00000
    142      -1.8005      2.00000
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    144      -1.7387      2.00000
    145      -1.4832      2.00000
    146      -1.4501      2.00000
    147      -1.3477      2.00000
    148      -1.2900      2.00000
    149      -1.2334      2.00000
    150      -1.1692      2.00000
    151      -1.1339      2.00000
    152      -1.1053      2.00000
    153      -0.9574      2.00074
    154      -0.8919      2.01204
    155      -0.8305      2.05782
    156      -0.7747      2.02728
    157       3.5957      0.00000
    158       3.6407      0.00000
    159       3.7022      0.00000
    160       3.7617      0.00000
    161       3.8257      0.00000
    162       3.8754      0.00000
    163       3.9051      0.00000
    164       3.9476      0.00000
    165       4.1307      0.00000
    166       4.2145      0.00000
    167       4.2622      0.00000
    168       4.3307      0.00000
    169       5.0681      0.00000
    170       5.4360      0.00000
    171       5.5049      0.00000
    172       5.7127      0.00000
    173       5.8478      0.00000
    174       5.9916      0.00000
    175       6.0487      0.00000
    176       6.1662      0.00000
    177       6.3461      0.00000
    178       6.3987      0.00000
    179       6.4615      0.00000
    180       6.6078      0.00000
    181       7.0557      0.00000
    182       7.1062      0.00000
    183       7.2686      0.00000
    184       7.3408      0.00000
    185       7.6631      0.00000
    186       7.7630      0.00000
    187       7.8553      0.00000
    188       7.9528      0.00000
    189       8.0347      0.00000
    190       8.0740      0.00000
    191       8.1396      0.00000
    192       8.2215      0.00000
    193       8.3443      0.00000
    194       8.3705      0.00000
    195       8.4316      0.00000
    196       8.4812      0.00000
    197       8.6158      0.00000
    198       8.6672      0.00000
    199       8.8316      0.00000
    200       8.9436      0.00000
    201       9.0531      0.00000
    202       9.1159      0.00000
    203       9.1703      0.00000
    204       9.2758      0.00000
    205       9.3008      0.00000
    206       9.4110      0.00000
    207       9.5117      0.00000
    208       9.5755      0.00000
    209       9.6569      0.00000
    210       9.7444      0.00000
    211       9.8136      0.00000
    212       9.8902      0.00000
    213       9.9859      0.00000
    214      10.0315      0.00000
    215      10.1058      0.00000
    216      10.1524      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0431      2.00000
      2     -22.0044      2.00000
      3     -21.9826      2.00000
      4     -21.9600      2.00000
      5     -21.8561      2.00000
      6     -21.8541      2.00000
      7     -21.8363      2.00000
      8     -21.8296      2.00000
      9     -21.8074      2.00000
     10     -21.8001      2.00000
     11     -21.7819      2.00000
     12     -21.7720      2.00000
     13     -20.0539      2.00000
     14     -20.0372      2.00000
     15     -20.0338      2.00000
     16     -20.0321      2.00000
     17     -19.8036      2.00000
     18     -19.7598      2.00000
     19     -19.7127      2.00000
     20     -19.6904      2.00000
     21     -19.5785      2.00000
     22     -19.5610      2.00000
     23     -19.5503      2.00000
     24     -19.5422      2.00000
     25     -19.5156      2.00000
     26     -19.4893      2.00000
     27     -19.4737      2.00000
     28     -19.4722      2.00000
     29     -14.4668      2.00000
     30     -14.4653      2.00000
     31     -14.4628      2.00000
     32     -14.4558      2.00000
     33      -9.9206      2.00000
     34      -9.8912      2.00000
     35      -9.8383      2.00000
     36      -9.8096      2.00000
     37      -9.7184      2.00000
     38      -9.6561      2.00000
     39      -9.6424      2.00000
     40      -9.6168      2.00000
     41      -9.2396      2.00000
     42      -9.1819      2.00000
     43      -9.0577      2.00000
     44      -9.0249      2.00000
     45      -8.6102      2.00000
     46      -8.6012      2.00000
     47      -8.5864      2.00000
     48      -8.5742      2.00000
     49      -8.4801      2.00000
     50      -8.4169      2.00000
     51      -8.3049      2.00000
     52      -8.2661      2.00000
     53      -8.2475      2.00000
     54      -8.1924      2.00000
     55      -8.1112      2.00000
     56      -7.9654      2.00000
     57      -7.5919      2.00000
     58      -7.5274      2.00000
     59      -7.4516      2.00000
     60      -7.4188      2.00000
     61      -7.4184      2.00000
     62      -7.3914      2.00000
     63      -7.3871      2.00000
     64      -7.3546      2.00000
     65      -7.1425      2.00000
     66      -7.1290      2.00000
     67      -7.0785      2.00000
     68      -7.0564      2.00000
     69      -6.7824      2.00000
     70      -6.7302      2.00000
     71      -6.6823      2.00000
     72      -6.6356      2.00000
     73      -6.5880      2.00000
     74      -6.5629      2.00000
     75      -6.4218      2.00000
     76      -6.3957      2.00000
     77      -6.3058      2.00000
     78      -6.2469      2.00000
     79      -6.2125      2.00000
     80      -6.1388      2.00000
     81      -5.9826      2.00000
     82      -5.8486      2.00000
     83      -5.8423      2.00000
     84      -5.7265      2.00000
     85      -5.6885      2.00000
     86      -5.6146      2.00000
     87      -5.5815      2.00000
     88      -5.5561      2.00000
     89      -5.5082      2.00000
     90      -5.4909      2.00000
     91      -5.4286      2.00000
     92      -5.4164      2.00000
     93      -5.1932      2.00000
     94      -5.1594      2.00000
     95      -5.1467      2.00000
     96      -5.0717      2.00000
     97      -4.8648      2.00000
     98      -4.8111      2.00000
     99      -4.7854      2.00000
    100      -4.6899      2.00000
    101      -4.6794      2.00000
    102      -4.6266      2.00000
    103      -4.6238      2.00000
    104      -4.5685      2.00000
    105      -4.5652      2.00000
    106      -4.5117      2.00000
    107      -4.4949      2.00000
    108      -4.4376      2.00000
    109      -4.2508      2.00000
    110      -4.2288      2.00000
    111      -4.1593      2.00000
    112      -4.1434      2.00000
    113      -4.1029      2.00000
    114      -4.0444      2.00000
    115      -4.0237      2.00000
    116      -3.9782      2.00000
    117      -3.6305      2.00000
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    119      -3.2717      2.00000
    120      -3.1070      2.00000
    121      -2.6445      2.00000
    122      -2.6426      2.00000
    123      -2.5925      2.00000
    124      -2.5396      2.00000
    125      -2.4780      2.00000
    126      -2.4319      2.00000
    127      -2.3991      2.00000
    128      -2.3958      2.00000
    129      -2.3099      2.00000
    130      -2.2703      2.00000
    131      -2.2415      2.00000
    132      -2.2010      2.00000
    133      -2.1934      2.00000
    134      -2.1644      2.00000
    135      -2.1445      2.00000
    136      -2.1200      2.00000
    137      -2.0772      2.00000
    138      -2.0134      2.00000
    139      -1.9756      2.00000
    140      -1.8600      2.00000
    141      -1.8555      2.00000
    142      -1.7271      2.00000
    143      -1.6658      2.00000
    144      -1.6591      2.00000
    145      -1.3647      2.00000
    146      -1.2949      2.00000
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    148      -1.2720      2.00000
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    150      -1.1804      2.00000
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    152      -1.0399      2.00001
    153      -0.9928      2.00011
    154      -0.9061      2.00718
    155      -0.8505      2.03970
    156      -0.8217      2.06479
    157       3.6026      0.00000
    158       3.6733      0.00000
    159       3.7488      0.00000
    160       3.8154      0.00000
    161       3.8476      0.00000
    162       3.8714      0.00000
    163       3.9511      0.00000
    164       3.9864      0.00000
    165       4.0915      0.00000
    166       4.1525      0.00000
    167       4.2193      0.00000
    168       4.3332      0.00000
    169       4.8236      0.00000
    170       5.2875      0.00000
    171       5.2947      0.00000
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    178       6.6071      0.00000
    179       6.7490      0.00000
    180       6.8539      0.00000
    181       6.9325      0.00000
    182       7.0516      0.00000
    183       7.1396      0.00000
    184       7.2953      0.00000
    185       7.4432      0.00000
    186       7.5859      0.00000
    187       7.6299      0.00000
    188       7.8717      0.00000
    189       7.9647      0.00000
    190       7.9941      0.00000
    191       8.1647      0.00000
    192       8.1956      0.00000
    193       8.3482      0.00000
    194       8.4196      0.00000
    195       8.4675      0.00000
    196       8.5298      0.00000
    197       8.6307      0.00000
    198       8.7003      0.00000
    199       8.7995      0.00000
    200       8.9044      0.00000
    201       9.0014      0.00000
    202       9.1259      0.00000
    203       9.1628      0.00000
    204       9.2243      0.00000
    205       9.2470      0.00000
    206       9.2995      0.00000
    207       9.3223      0.00000
    208       9.5417      0.00000
    209       9.6505      0.00000
    210       9.7195      0.00000
    211       9.9628      0.00000
    212      10.0132      0.00000
    213      10.0662      0.00000
    214      10.0979      0.00000
    215      10.1429      0.00000
    216      10.1585      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0167      2.00000
      2     -21.9935      2.00000
      3     -21.9655      2.00000
      4     -21.9521      2.00000
      5     -21.8786      2.00000
      6     -21.8759      2.00000
      7     -21.8432      2.00000
      8     -21.8356      2.00000
      9     -21.8125      2.00000
     10     -21.8017      2.00000
     11     -21.7856      2.00000
     12     -21.7762      2.00000
     13     -20.0524      2.00000
     14     -20.0347      2.00000
     15     -20.0324      2.00000
     16     -20.0318      2.00000
     17     -19.7778      2.00000
     18     -19.7491      2.00000
     19     -19.6994      2.00000
     20     -19.6824      2.00000
     21     -19.6029      2.00000
     22     -19.6013      2.00000
     23     -19.5479      2.00000
     24     -19.5453      2.00000
     25     -19.5067      2.00000
     26     -19.5011      2.00000
     27     -19.4690      2.00000
     28     -19.4645      2.00000
     29     -14.4656      2.00000
     30     -14.4650      2.00000
     31     -14.4635      2.00000
     32     -14.4559      2.00000
     33      -9.8355      2.00000
     34      -9.8056      2.00000
     35      -9.7556      2.00000
     36      -9.7152      2.00000
     37      -9.6375      2.00000
     38      -9.6248      2.00000
     39      -9.5848      2.00000
     40      -9.5589      2.00000
     41      -9.3865      2.00000
     42      -9.2989      2.00000
     43      -9.2660      2.00000
     44      -9.2192      2.00000
     45      -8.7130      2.00000
     46      -8.7062      2.00000
     47      -8.5807      2.00000
     48      -8.5760      2.00000
     49      -8.4121      2.00000
     50      -8.3594      2.00000
     51      -8.3050      2.00000
     52      -8.2843      2.00000
     53      -8.2138      2.00000
     54      -8.1360      2.00000
     55      -8.1197      2.00000
     56      -7.9873      2.00000
     57      -7.5387      2.00000
     58      -7.5193      2.00000
     59      -7.4928      2.00000
     60      -7.4700      2.00000
     61      -7.3990      2.00000
     62      -7.3757      2.00000
     63      -7.3631      2.00000
     64      -7.3448      2.00000
     65      -7.0974      2.00000
     66      -7.0904      2.00000
     67      -7.0730      2.00000
     68      -7.0470      2.00000
     69      -6.7514      2.00000
     70      -6.6879      2.00000
     71      -6.6755      2.00000
     72      -6.6447      2.00000
     73      -6.5741      2.00000
     74      -6.5541      2.00000
     75      -6.4765      2.00000
     76      -6.4294      2.00000
     77      -6.3222      2.00000
     78      -6.3088      2.00000
     79      -6.2448      2.00000
     80      -6.2016      2.00000
     81      -5.9883      2.00000
     82      -5.9262      2.00000
     83      -5.8106      2.00000
     84      -5.7773      2.00000
     85      -5.6401      2.00000
     86      -5.6084      2.00000
     87      -5.5734      2.00000
     88      -5.5390      2.00000
     89      -5.5029      2.00000
     90      -5.4848      2.00000
     91      -5.4166      2.00000
     92      -5.3654      2.00000
     93      -5.2213      2.00000
     94      -5.1636      2.00000
     95      -5.1175      2.00000
     96      -5.1002      2.00000
     97      -4.8869      2.00000
     98      -4.8299      2.00000
     99      -4.7762      2.00000
    100      -4.7382      2.00000
    101      -4.6967      2.00000
    102      -4.6693      2.00000
    103      -4.6254      2.00000
    104      -4.6129      2.00000
    105      -4.5836      2.00000
    106      -4.5137      2.00000
    107      -4.4628      2.00000
    108      -4.4261      2.00000
    109      -4.2659      2.00000
    110      -4.2483      2.00000
    111      -4.2407      2.00000
    112      -4.2166      2.00000
    113      -4.1146      2.00000
    114      -4.0407      2.00000
    115      -4.0113      2.00000
    116      -3.8818      2.00000
    117      -3.3341      2.00000
    118      -3.1310      2.00000
    119      -2.9353      2.00000
    120      -2.8806      2.00000
    121      -2.8039      2.00000
    122      -2.7641      2.00000
    123      -2.6219      2.00000
    124      -2.5360      2.00000
    125      -2.4781      2.00000
    126      -2.4232      2.00000
    127      -2.3660      2.00000
    128      -2.3339      2.00000
    129      -2.2976      2.00000
    130      -2.2737      2.00000
    131      -2.2435      2.00000
    132      -2.2127      2.00000
    133      -2.1749      2.00000
    134      -2.1129      2.00000
    135      -2.0786      2.00000
    136      -2.0487      2.00000
    137      -2.0136      2.00000
    138      -1.9914      2.00000
    139      -1.9609      2.00000
    140      -1.9282      2.00000
    141      -1.8613      2.00000
    142      -1.8011      2.00000
    143      -1.7550      2.00000
    144      -1.7387      2.00000
    145      -1.4844      2.00000
    146      -1.4484      2.00000
    147      -1.3490      2.00000
    148      -1.2882      2.00000
    149      -1.2340      2.00000
    150      -1.1694      2.00000
    151      -1.1344      2.00000
    152      -1.1055      2.00000
    153      -0.9558      2.00080
    154      -0.8930      2.01157
    155      -0.8305      2.05782
    156      -0.7746      2.02689
    157       3.5958      0.00000
    158       3.6410      0.00000
    159       3.7015      0.00000
    160       3.7617      0.00000
    161       3.8259      0.00000
    162       3.8757      0.00000
    163       3.9049      0.00000
    164       3.9476      0.00000
    165       4.1306      0.00000
    166       4.2147      0.00000
    167       4.2619      0.00000
    168       4.3308      0.00000
    169       5.0682      0.00000
    170       5.4367      0.00000
    171       5.5035      0.00000
    172       5.7129      0.00000
    173       5.8492      0.00000
    174       5.9905      0.00000
    175       6.0471      0.00000
    176       6.1684      0.00000
    177       6.3475      0.00000
    178       6.3972      0.00000
    179       6.4640      0.00000
    180       6.6038      0.00000
    181       7.0566      0.00000
    182       7.1066      0.00000
    183       7.2696      0.00000
    184       7.3387      0.00000
    185       7.6640      0.00000
    186       7.7683      0.00000
    187       7.8537      0.00000
    188       7.9512      0.00000
    189       8.0364      0.00000
    190       8.0690      0.00000
    191       8.1384      0.00000
    192       8.2234      0.00000
    193       8.3436      0.00000
    194       8.3718      0.00000
    195       8.4313      0.00000
    196       8.4830      0.00000
    197       8.6122      0.00000
    198       8.6711      0.00000
    199       8.8263      0.00000
    200       8.9455      0.00000
    201       9.0505      0.00000
    202       9.1150      0.00000
    203       9.1673      0.00000
    204       9.2773      0.00000
    205       9.3063      0.00000
    206       9.4133      0.00000
    207       9.5056      0.00000
    208       9.5744      0.00000
    209       9.6623      0.00000
    210       9.7485      0.00000
    211       9.8122      0.00000
    212       9.8983      0.00000
    213       9.9865      0.00000
    214      10.0268      0.00000
    215      10.1071      0.00000
    216      10.1477      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0386      2.00000
      2     -22.0113      2.00000
      3     -21.9324      2.00000
      4     -21.9305      2.00000
      5     -21.9008      2.00000
      6     -21.8938      2.00000
      7     -21.8298      2.00000
      8     -21.8242      2.00000
      9     -21.8073      2.00000
     10     -21.7995      2.00000
     11     -21.7892      2.00000
     12     -21.7744      2.00000
     13     -20.0526      2.00000
     14     -20.0350      2.00000
     15     -20.0327      2.00000
     16     -20.0317      2.00000
     17     -19.8129      2.00000
     18     -19.7777      2.00000
     19     -19.6554      2.00000
     20     -19.6459      2.00000
     21     -19.6374      2.00000
     22     -19.6328      2.00000
     23     -19.5349      2.00000
     24     -19.5312      2.00000
     25     -19.4993      2.00000
     26     -19.4786      2.00000
     27     -19.4736      2.00000
     28     -19.4715      2.00000
     29     -14.4667      2.00000
     30     -14.4654      2.00000
     31     -14.4627      2.00000
     32     -14.4558      2.00000
     33      -9.8447      2.00000
     34      -9.7946      2.00000
     35      -9.7740      2.00000
     36      -9.7060      2.00000
     37      -9.6736      2.00000
     38      -9.6381      2.00000
     39      -9.5730      2.00000
     40      -9.5260      2.00000
     41      -9.4219      2.00000
     42      -9.2928      2.00000
     43      -9.2438      2.00000
     44      -9.2042      2.00000
     45      -8.7064      2.00000
     46      -8.6948      2.00000
     47      -8.5768      2.00000
     48      -8.5686      2.00000
     49      -8.4436      2.00000
     50      -8.4316      2.00000
     51      -8.2701      2.00000
     52      -8.2616      2.00000
     53      -8.2192      2.00000
     54      -8.1863      2.00000
     55      -8.0546      2.00000
     56      -7.9394      2.00000
     57      -7.5539      2.00000
     58      -7.5182      2.00000
     59      -7.4887      2.00000
     60      -7.4624      2.00000
     61      -7.4228      2.00000
     62      -7.3794      2.00000
     63      -7.3589      2.00000
     64      -7.3424      2.00000
     65      -7.1011      2.00000
     66      -7.0988      2.00000
     67      -7.0725      2.00000
     68      -7.0360      2.00000
     69      -6.7308      2.00000
     70      -6.6744      2.00000
     71      -6.6707      2.00000
     72      -6.6212      2.00000
     73      -6.5945      2.00000
     74      -6.5819      2.00000
     75      -6.4886      2.00000
     76      -6.4863      2.00000
     77      -6.3046      2.00000
     78      -6.3001      2.00000
     79      -6.2250      2.00000
     80      -6.2187      2.00000
     81      -6.0019      2.00000
     82      -5.9198      2.00000
     83      -5.7779      2.00000
     84      -5.7504      2.00000
     85      -5.6528      2.00000
     86      -5.5922      2.00000
     87      -5.5785      2.00000
     88      -5.5469      2.00000
     89      -5.5110      2.00000
     90      -5.4608      2.00000
     91      -5.4116      2.00000
     92      -5.3730      2.00000
     93      -5.2101      2.00000
     94      -5.1936      2.00000
     95      -5.0989      2.00000
     96      -5.0934      2.00000
     97      -4.8519      2.00000
     98      -4.8302      2.00000
     99      -4.7709      2.00000
    100      -4.7234      2.00000
    101      -4.6759      2.00000
    102      -4.6629      2.00000
    103      -4.6124      2.00000
    104      -4.5614      2.00000
    105      -4.5480      2.00000
    106      -4.5125      2.00000
    107      -4.4853      2.00000
    108      -4.4491      2.00000
    109      -4.2618      2.00000
    110      -4.2405      2.00000
    111      -4.2061      2.00000
    112      -4.2027      2.00000
    113      -4.1596      2.00000
    114      -4.0604      2.00000
    115      -4.0584      2.00000
    116      -4.0021      2.00000
    117      -3.4903      2.00000
    118      -3.2128      2.00000
    119      -3.0635      2.00000
    120      -2.9917      2.00000
    121      -2.6184      2.00000
    122      -2.6126      2.00000
    123      -2.5434      2.00000
    124      -2.5335      2.00000
    125      -2.4469      2.00000
    126      -2.4234      2.00000
    127      -2.4096      2.00000
    128      -2.3029      2.00000
    129      -2.3020      2.00000
    130      -2.2638      2.00000
    131      -2.2499      2.00000
    132      -2.1940      2.00000
    133      -2.1837      2.00000
    134      -2.1642      2.00000
    135      -2.1170      2.00000
    136      -2.1050      2.00000
    137      -2.0175      2.00000
    138      -2.0169      2.00000
    139      -1.9465      2.00000
    140      -1.9215      2.00000
    141      -1.8356      2.00000
    142      -1.8182      2.00000
    143      -1.7750      2.00000
    144      -1.7217      2.00000
    145      -1.4774      2.00000
    146      -1.4485      2.00000
    147      -1.2763      2.00000
    148      -1.2680      2.00000
    149      -1.1788      2.00000
    150      -1.1451      2.00000
    151      -1.0653      2.00000
    152      -1.0285      2.00001
    153      -1.0071      2.00005
    154      -0.8854      2.01498
    155      -0.8641      2.02832
    156      -0.8232      2.06367
    157       3.5488      0.00000
    158       3.5734      0.00000
    159       3.7212      0.00000
    160       3.7603      0.00000
    161       3.8017      0.00000
    162       3.8601      0.00000
    163       3.9230      0.00000
    164       3.9592      0.00000
    165       4.1968      0.00000
    166       4.2070      0.00000
    167       4.2894      0.00000
    168       4.3672      0.00000
    169       4.9106      0.00000
    170       5.3499      0.00000
    171       5.5836      0.00000
    172       5.7710      0.00000
    173       6.0295      0.00000
    174       6.1442      0.00000
    175       6.1583      0.00000
    176       6.3186      0.00000
    177       6.3372      0.00000
    178       6.4096      0.00000
    179       6.5776      0.00000
    180       6.7145      0.00000
    181       6.9489      0.00000
    182       6.9753      0.00000
    183       7.1231      0.00000
    184       7.1949      0.00000
    185       7.6631      0.00000
    186       7.6814      0.00000
    187       7.8115      0.00000
    188       7.9207      0.00000
    189       7.9351      0.00000
    190       8.0562      0.00000
    191       8.0920      0.00000
    192       8.1271      0.00000
    193       8.2267      0.00000
    194       8.2403      0.00000
    195       8.3994      0.00000
    196       8.5145      0.00000
    197       8.5427      0.00000
    198       8.6707      0.00000
    199       8.8129      0.00000
    200       8.8960      0.00000
    201       8.9015      0.00000
    202       9.0851      0.00000
    203       9.1829      0.00000
    204       9.2060      0.00000
    205       9.2531      0.00000
    206       9.4724      0.00000
    207       9.5496      0.00000
    208       9.6824      0.00000
    209       9.7501      0.00000
    210       9.8024      0.00000
    211       9.8820      0.00000
    212       9.9208      0.00000
    213       9.9905      0.00000
    214      10.0880      0.00000
    215      10.1268      0.00000
    216      10.2159      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0167      2.00000
      2     -21.9935      2.00000
      3     -21.9655      2.00000
      4     -21.9522      2.00000
      5     -21.8781      2.00000
      6     -21.8764      2.00000
      7     -21.8428      2.00000
      8     -21.8360      2.00000
      9     -21.8126      2.00000
     10     -21.8016      2.00000
     11     -21.7854      2.00000
     12     -21.7763      2.00000
     13     -20.0524      2.00000
     14     -20.0343      2.00000
     15     -20.0326      2.00000
     16     -20.0319      2.00000
     17     -19.7778      2.00000
     18     -19.7490      2.00000
     19     -19.6993      2.00000
     20     -19.6825      2.00000
     21     -19.6027      2.00000
     22     -19.6015      2.00000
     23     -19.5475      2.00000
     24     -19.5456      2.00000
     25     -19.5069      2.00000
     26     -19.5010      2.00000
     27     -19.4690      2.00000
     28     -19.4645      2.00000
     29     -14.4657      2.00000
     30     -14.4649      2.00000
     31     -14.4636      2.00000
     32     -14.4559      2.00000
     33      -9.8351      2.00000
     34      -9.8054      2.00000
     35      -9.7558      2.00000
     36      -9.7154      2.00000
     37      -9.6372      2.00000
     38      -9.6262      2.00000
     39      -9.5853      2.00000
     40      -9.5585      2.00000
     41      -9.3847      2.00000
     42      -9.2975      2.00000
     43      -9.2671      2.00000
     44      -9.2204      2.00000
     45      -8.7147      2.00000
     46      -8.7063      2.00000
     47      -8.5784      2.00000
     48      -8.5750      2.00000
     49      -8.4105      2.00000
     50      -8.3657      2.00000
     51      -8.3062      2.00000
     52      -8.2786      2.00000
     53      -8.2121      2.00000
     54      -8.1442      2.00000
     55      -8.1141      2.00000
     56      -7.9876      2.00000
     57      -7.5388      2.00000
     58      -7.5195      2.00000
     59      -7.4927      2.00000
     60      -7.4697      2.00000
     61      -7.3986      2.00000
     62      -7.3757      2.00000
     63      -7.3634      2.00000
     64      -7.3448      2.00000
     65      -7.0960      2.00000
     66      -7.0904      2.00000
     67      -7.0758      2.00000
     68      -7.0455      2.00000
     69      -6.7516      2.00000
     70      -6.6867      2.00000
     71      -6.6777      2.00000
     72      -6.6436      2.00000
     73      -6.5739      2.00000
     74      -6.5546      2.00000
     75      -6.4766      2.00000
     76      -6.4291      2.00000
     77      -6.3224      2.00000
     78      -6.3089      2.00000
     79      -6.2444      2.00000
     80      -6.2017      2.00000
     81      -5.9882      2.00000
     82      -5.9261      2.00000
     83      -5.8105      2.00000
     84      -5.7779      2.00000
     85      -5.6402      2.00000
     86      -5.6071      2.00000
     87      -5.5734      2.00000
     88      -5.5393      2.00000
     89      -5.5031      2.00000
     90      -5.4847      2.00000
     91      -5.4166      2.00000
     92      -5.3657      2.00000
     93      -5.2228      2.00000
     94      -5.1619      2.00000
     95      -5.1164      2.00000
     96      -5.1019      2.00000
     97      -4.8870      2.00000
     98      -4.8299      2.00000
     99      -4.7758      2.00000
    100      -4.7384      2.00000
    101      -4.6965      2.00000
    102      -4.6693      2.00000
    103      -4.6254      2.00000
    104      -4.6129      2.00000
    105      -4.5835      2.00000
    106      -4.5139      2.00000
    107      -4.4628      2.00000
    108      -4.4261      2.00000
    109      -4.2659      2.00000
    110      -4.2483      2.00000
    111      -4.2405      2.00000
    112      -4.2166      2.00000
    113      -4.1146      2.00000
    114      -4.0410      2.00000
    115      -4.0112      2.00000
    116      -3.8818      2.00000
    117      -3.3342      2.00000
    118      -3.1309      2.00000
    119      -2.9349      2.00000
    120      -2.8809      2.00000
    121      -2.8041      2.00000
    122      -2.7639      2.00000
    123      -2.6224      2.00000
    124      -2.5353      2.00000
    125      -2.4789      2.00000
    126      -2.4232      2.00000
    127      -2.3663      2.00000
    128      -2.3340      2.00000
    129      -2.2979      2.00000
    130      -2.2734      2.00000
    131      -2.2436      2.00000
    132      -2.2124      2.00000
    133      -2.1745      2.00000
    134      -2.1130      2.00000
    135      -2.0785      2.00000
    136      -2.0485      2.00000
    137      -2.0134      2.00000
    138      -1.9910      2.00000
    139      -1.9611      2.00000
    140      -1.9287      2.00000
    141      -1.8615      2.00000
    142      -1.8010      2.00000
    143      -1.7546      2.00000
    144      -1.7390      2.00000
    145      -1.4834      2.00000
    146      -1.4497      2.00000
    147      -1.3493      2.00000
    148      -1.2880      2.00000
    149      -1.2335      2.00000
    150      -1.1693      2.00000
    151      -1.1348      2.00000
    152      -1.1057      2.00000
    153      -0.9560      2.00080
    154      -0.8925      2.01180
    155      -0.8305      2.05783
    156      -0.7748      2.02755
    157       3.5959      0.00000
    158       3.6407      0.00000
    159       3.7016      0.00000
    160       3.7620      0.00000
    161       3.8257      0.00000
    162       3.8754      0.00000
    163       3.9051      0.00000
    164       3.9477      0.00000
    165       4.1305      0.00000
    166       4.2144      0.00000
    167       4.2624      0.00000
    168       4.3307      0.00000
    169       5.0680      0.00000
    170       5.4368      0.00000
    171       5.5040      0.00000
    172       5.7126      0.00000
    173       5.8475      0.00000
    174       5.9952      0.00000
    175       6.0475      0.00000
    176       6.1660      0.00000
    177       6.3449      0.00000
    178       6.3981      0.00000
    179       6.4610      0.00000
    180       6.6078      0.00000
    181       7.0559      0.00000
    182       7.1072      0.00000
    183       7.2678      0.00000
    184       7.3403      0.00000
    185       7.6652      0.00000
    186       7.7635      0.00000
    187       7.8564      0.00000
    188       7.9515      0.00000
    189       8.0352      0.00000
    190       8.0695      0.00000
    191       8.1411      0.00000
    192       8.2231      0.00000
    193       8.3460      0.00000
    194       8.3741      0.00000
    195       8.4298      0.00000
    196       8.4787      0.00000
    197       8.6165      0.00000
    198       8.6666      0.00000
    199       8.8258      0.00000
    200       8.9461      0.00000
    201       9.0524      0.00000
    202       9.1145      0.00000
    203       9.1678      0.00000
    204       9.2804      0.00000
    205       9.3034      0.00000
    206       9.4116      0.00000
    207       9.5091      0.00000
    208       9.5723      0.00000
    209       9.6589      0.00000
    210       9.7449      0.00000
    211       9.8126      0.00000
    212       9.8922      0.00000
    213       9.9883      0.00000
    214      10.0324      0.00000
    215      10.1087      0.00000
    216      10.1506      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0168      2.00000
      2     -21.9932      2.00000
      3     -21.9658      2.00000
      4     -21.9519      2.00000
      5     -21.8786      2.00000
      6     -21.8761      2.00000
      7     -21.8430      2.00000
      8     -21.8355      2.00000
      9     -21.8126      2.00000
     10     -21.8017      2.00000
     11     -21.7857      2.00000
     12     -21.7761      2.00000
     13     -20.0523      2.00000
     14     -20.0344      2.00000
     15     -20.0328      2.00000
     16     -20.0318      2.00000
     17     -19.7781      2.00000
     18     -19.7487      2.00000
     19     -19.6999      2.00000
     20     -19.6819      2.00000
     21     -19.6029      2.00000
     22     -19.6017      2.00000
     23     -19.5475      2.00000
     24     -19.5453      2.00000
     25     -19.5064      2.00000
     26     -19.5015      2.00000
     27     -19.4693      2.00000
     28     -19.4642      2.00000
     29     -14.4657      2.00000
     30     -14.4649      2.00000
     31     -14.4636      2.00000
     32     -14.4559      2.00000
     33      -9.8352      2.00000
     34      -9.8051      2.00000
     35      -9.7559      2.00000
     36      -9.7153      2.00000
     37      -9.6381      2.00000
     38      -9.6265      2.00000
     39      -9.5839      2.00000
     40      -9.5589      2.00000
     41      -9.3843      2.00000
     42      -9.2982      2.00000
     43      -9.2661      2.00000
     44      -9.2209      2.00000
     45      -8.7179      2.00000
     46      -8.7025      2.00000
     47      -8.5844      2.00000
     48      -8.5692      2.00000
     49      -8.4130      2.00000
     50      -8.3600      2.00000
     51      -8.3099      2.00000
     52      -8.2792      2.00000
     53      -8.2182      2.00000
     54      -8.1354      2.00000
     55      -8.1141      2.00000
     56      -7.9898      2.00000
     57      -7.5386      2.00000
     58      -7.5192      2.00000
     59      -7.4930      2.00000
     60      -7.4699      2.00000
     61      -7.3986      2.00000
     62      -7.3759      2.00000
     63      -7.3630      2.00000
     64      -7.3448      2.00000
     65      -7.0972      2.00000
     66      -7.0897      2.00000
     67      -7.0760      2.00000
     68      -7.0451      2.00000
     69      -6.7515      2.00000
     70      -6.6884      2.00000
     71      -6.6771      2.00000
     72      -6.6439      2.00000
     73      -6.5741      2.00000
     74      -6.5519      2.00000
     75      -6.4765      2.00000
     76      -6.4295      2.00000
     77      -6.3223      2.00000
     78      -6.3092      2.00000
     79      -6.2450      2.00000
     80      -6.2017      2.00000
     81      -5.9884      2.00000
     82      -5.9259      2.00000
     83      -5.8107      2.00000
     84      -5.7774      2.00000
     85      -5.6400      2.00000
     86      -5.6075      2.00000
     87      -5.5737      2.00000
     88      -5.5396      2.00000
     89      -5.5033      2.00000
     90      -5.4848      2.00000
     91      -5.4172      2.00000
     92      -5.3654      2.00000
     93      -5.2203      2.00000
     94      -5.1612      2.00000
     95      -5.1178      2.00000
     96      -5.1016      2.00000
     97      -4.8880      2.00000
     98      -4.8296      2.00000
     99      -4.7761      2.00000
    100      -4.7383      2.00000
    101      -4.6968      2.00000
    102      -4.6692      2.00000
    103      -4.6251      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4626      2.00000
    108      -4.4262      2.00000
    109      -4.2660      2.00000
    110      -4.2482      2.00000
    111      -4.2408      2.00000
    112      -4.2166      2.00000
    113      -4.1149      2.00000
    114      -4.0406      2.00000
    115      -4.0108      2.00000
    116      -3.8818      2.00000
    117      -3.3340      2.00000
    118      -3.1311      2.00000
    119      -2.9352      2.00000
    120      -2.8808      2.00000
    121      -2.8042      2.00000
    122      -2.7638      2.00000
    123      -2.6222      2.00000
    124      -2.5359      2.00000
    125      -2.4784      2.00000
    126      -2.4232      2.00000
    127      -2.3662      2.00000
    128      -2.3338      2.00000
    129      -2.2975      2.00000
    130      -2.2734      2.00000
    131      -2.2434      2.00000
    132      -2.2129      2.00000
    133      -2.1747      2.00000
    134      -2.1127      2.00000
    135      -2.0784      2.00000
    136      -2.0492      2.00000
    137      -2.0135      2.00000
    138      -1.9913      2.00000
    139      -1.9608      2.00000
    140      -1.9284      2.00000
    141      -1.8613      2.00000
    142      -1.8006      2.00000
    143      -1.7556      2.00000
    144      -1.7386      2.00000
    145      -1.4835      2.00000
    146      -1.4490      2.00000
    147      -1.3477      2.00000
    148      -1.2899      2.00000
    149      -1.2342      2.00000
    150      -1.1689      2.00000
    151      -1.1349      2.00000
    152      -1.1053      2.00000
    153      -0.9567      2.00077
    154      -0.8921      2.01196
    155      -0.8304      2.05790
    156      -0.7747      2.02715
    157       3.5956      0.00000
    158       3.6408      0.00000
    159       3.7020      0.00000
    160       3.7617      0.00000
    161       3.8258      0.00000
    162       3.8757      0.00000
    163       3.9049      0.00000
    164       3.9476      0.00000
    165       4.1305      0.00000
    166       4.2149      0.00000
    167       4.2618      0.00000
    168       4.3308      0.00000
    169       5.0686      0.00000
    170       5.4362      0.00000
    171       5.5033      0.00000
    172       5.7121      0.00000
    173       5.8488      0.00000
    174       5.9917      0.00000
    175       6.0474      0.00000
    176       6.1708      0.00000
    177       6.3468      0.00000
    178       6.3967      0.00000
    179       6.4621      0.00000
    180       6.6043      0.00000
    181       7.0567      0.00000
    182       7.1063      0.00000
    183       7.2693      0.00000
    184       7.3399      0.00000
    185       7.6682      0.00000
    186       7.7614      0.00000
    187       7.8529      0.00000
    188       7.9512      0.00000
    189       8.0383      0.00000
    190       8.0690      0.00000
    191       8.1402      0.00000
    192       8.2183      0.00000
    193       8.3451      0.00000
    194       8.3730      0.00000
    195       8.4342      0.00000
    196       8.4810      0.00000
    197       8.6222      0.00000
    198       8.6674      0.00000
    199       8.8261      0.00000
    200       8.9424      0.00000
    201       9.0500      0.00000
    202       9.1143      0.00000
    203       9.1672      0.00000
    204       9.2775      0.00000
    205       9.3048      0.00000
    206       9.4118      0.00000
    207       9.5085      0.00000
    208       9.5726      0.00000
    209       9.6619      0.00000
    210       9.7446      0.00000
    211       9.8121      0.00000
    212       9.8991      0.00000
    213       9.9823      0.00000
    214      10.0330      0.00000
    215      10.1081      0.00000
    216      10.1446      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.559   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.561   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.571   0.081   0.000   0.652
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.578   0.080   0.000   0.659
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.589   0.082   0.000   0.670
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.703
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.649   0.000   3.882
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.941 131.265  39.663 249.869

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.54: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3833.19610 -2966.54171 -3819.07833     0.07118    -1.00489     1.01630
  Hartree  3196.86888  3660.77091  3275.25092     0.06009    -0.47733     0.57853
  E(xc)   -1437.40315 -1435.00562 -1436.88127    -0.00001    -0.00050     0.00024
  Local   -3196.70990 -4498.67753 -3309.72377    -0.14303     1.34594    -1.45790
  n-local  -948.37378  -979.39310  -965.28254     0.00140     0.01308     0.00784
  augment   313.68637   319.29982   317.86367     0.00058     0.00032    -0.00381
  Kinetic  5260.99103  5254.38276  5293.49480     0.00263     0.04225    -0.11918
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.05709     0.02927     0.83722    -0.00717    -0.08114     0.02203
  in kB       2.21639     0.06138     1.75538    -0.01503    -0.17013     0.04618
  external pressure =        1.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.885E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.144E-02 0.118E-02 0.417E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.197E-03 -.178E-03 -.157E-03
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.398E-03 -.157E-03 -.733E-04
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.263E-03 -.532E-04 0.351E-04
   0.834E+02 -.988E+02 -.105E+03   -.123E+03 0.914E+02 0.117E+03   0.392E+02 0.747E+01 -.117E+02   0.311E-03 -.225E-02 -.128E-02
   -.833E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.109E-03 -.112E-03 -.234E-04
   0.834E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.697E-03 0.728E-04 0.264E-03
   -.834E+02 -.987E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.144E-03 -.615E-04 -.231E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.768E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.121E-03 -.101E-03 0.571E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.286E-03 0.157E-03 -.739E-03
   -.758E+02 0.890E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.199E-03 0.126E-03 0.318E-03
   0.758E+02 -.888E+02 0.126E+03   -.112E+03 0.767E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.408E-03 0.590E-03 0.429E-04
   -.641E+02 -.752E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.409E-03 -.419E-04 0.373E-03
   0.642E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.428E-03 -.324E-04 -.439E-03
   -.642E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.491E-03 0.215E-03 0.386E-03
   0.639E+02 -.752E+02 0.127E+03   -.470E+02 0.108E+03 -.147E+03   -.169E+02 -.327E+02 0.194E+02   -.581E-03 0.548E-03 -.154E-02
   -.820E+02 -.160E+03 -.478E+01   0.913E+02 0.183E+03 -.288E+02   -.931E+01 -.228E+02 0.335E+02   -.568E-03 -.724E-04 0.510E-05
   0.819E+02 0.160E+03 -.489E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.100E-03 -.782E-04 0.155E-03
   -.820E+02 0.160E+03 -.472E+01   0.913E+02 -.183E+03 -.288E+02   -.931E+01 0.228E+02 0.335E+02   0.260E-03 -.753E-03 0.144E-02
   0.820E+02 -.160E+03 -.489E+01   -.913E+02 0.183E+03 -.286E+02   0.931E+01 -.228E+02 0.335E+02   -.183E-03 0.288E-03 0.799E-04
   0.993E+01 -.161E+03 0.418E+01   -.198E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.339E+02   -.349E-03 -.730E-04 -.724E-03
   -.995E+01 0.161E+03 0.410E+01   0.198E+02 -.185E+03 0.298E+02   -.984E+01 0.245E+02 -.338E+02   -.180E-03 -.798E-04 0.599E-03
   0.998E+01 0.161E+03 0.419E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   0.616E-03 -.379E-03 -.171E-02
   -.996E+01 -.161E+03 0.408E+01   0.198E+02 0.185E+03 0.298E+02   -.983E+01 -.245E+02 -.338E+02   0.213E-03 0.196E-03 0.466E-03
   -.587E+02 0.811E+02 0.410E+02   0.631E+02 -.860E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.596E-03 0.103E-03 0.980E-06
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.241E-03 -.176E-04 -.153E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.560E-03 -.112E-03 0.179E-04
   0.587E+02 0.811E+02 0.410E+02   -.631E+02 -.860E+02 -.449E+02   0.439E+01 0.493E+01 0.395E+01   0.177E-03 -.107E-03 -.181E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   0.219E-03 -.878E-04 0.276E-03
   -.425E+02 -.387E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.214E-03 0.520E-04 -.290E-03
   0.424E+02 -.387E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.320E-03 0.909E-04 0.137E-03
   -.425E+02 0.388E+02 -.922E+02   0.455E+02 -.423E+02 0.985E+02   -.301E+01 0.343E+01 -.636E+01   0.318E-04 0.218E-03 -.319E-03
   -.271E+02 0.110E+03 -.463E+01   0.274E+02 -.118E+03 0.448E+01   -.290E+00 0.777E+01 0.151E+00   -.324E-03 -.106E-03 -.250E-03
   0.271E+02 -.110E+03 -.471E+01   -.274E+02 0.118E+03 0.456E+01   0.290E+00 -.777E+01 0.151E+00   -.177E-05 -.295E-04 0.334E-03
   -.271E+02 -.110E+03 -.460E+01   0.274E+02 0.118E+03 0.445E+01   -.290E+00 -.777E+01 0.150E+00   0.244E-03 -.248E-03 -.237E-03
   0.271E+02 0.110E+03 -.471E+01   -.274E+02 -.118E+03 0.456E+01   0.290E+00 0.777E+01 0.151E+00   0.113E-04 0.166E-03 0.216E-03
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.316E+01 0.372E+01 0.292E+01   0.115E-03 -.558E-04 -.539E-05
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.687E-04 0.146E-04 -.709E-04
   -.327E+02 -.361E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.100E-03 -.632E-04 -.542E-04
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.397E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.297E-04 -.737E-04 -.135E-03
   0.201E+02 0.208E+02 -.458E+02   -.224E+02 -.233E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.125E-03 -.636E-04 0.664E-04
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.319E-04 0.124E-04 -.836E-05
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.944E-04 -.123E-04 0.124E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.251E-04 0.381E-04 -.551E-04
   -.709E+01 0.548E+02 -.732E+00   0.740E+01 -.604E+02 0.635E+00   -.312E+00 0.569E+01 0.946E-01   -.658E-04 0.160E-04 -.543E-04
   0.709E+01 -.548E+02 -.752E+00   -.740E+01 0.604E+02 0.654E+00   0.312E+00 -.569E+01 0.946E-01   -.513E-05 0.365E-05 0.778E-04
   -.709E+01 -.548E+02 -.724E+00   0.740E+01 0.604E+02 0.626E+00   -.312E+00 -.569E+01 0.944E-01   0.494E-04 -.240E-03 -.499E-04
   0.709E+01 0.548E+02 -.753E+00   -.740E+01 -.604E+02 0.655E+00   0.312E+00 0.569E+01 0.946E-01   0.351E-05 -.757E-05 0.403E-04
   -.117E+02 -.275E+02 0.237E+02   0.122E+02 0.333E+02 -.262E+02   -.501E+00 -.585E+01 0.259E+01   0.185E-03 0.207E-03 0.515E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.107E-04 -.167E-04 0.300E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.889E-04 -.420E-04 -.179E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.277E-04 -.802E-05 0.606E-04
   0.368E+01 0.239E+02 0.304E+02   -.298E+01 -.283E+02 -.350E+02   -.707E+00 0.454E+01 0.473E+01   0.289E-03 -.938E-04 -.196E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.352E+02   0.728E+00 -.464E+01 0.479E+01   -.840E-05 -.233E-04 0.689E-05
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.867E-04 0.187E-04 -.925E-05
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.352E+02   0.728E+00 0.464E+01 0.479E+01   0.238E-04 0.141E-04 0.396E-04
   -.394E+02 0.900E+00 -.191E+02   0.443E+02 -.193E+01 0.238E+02   -.483E+01 0.102E+01 -.461E+01   0.719E-04 0.510E-03 0.230E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.250E-04 -.325E-04 0.140E-04
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.984E-04 0.112E-04 -.428E-04
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.282E-04 0.161E-04 0.907E-04
   0.220E+02 -.367E+02 -.287E+02   -.229E+02 0.428E+02 0.321E+02   0.828E+00 -.615E+01 -.346E+01   0.235E-03 0.131E-03 -.257E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.487E-04 -.459E-04 0.474E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.360E-04 -.557E-04 -.989E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.540E-04 0.370E-05 0.609E-04
   0.157E+02 0.323E+02 -.306E+02   -.153E+02 -.376E+02 0.352E+02   -.439E+00 0.528E+01 -.467E+01   0.310E-04 0.228E-04 0.217E-03
   -.157E+02 -.323E+02 -.306E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.675E-04 -.120E-05 0.315E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.516E-04 0.142E-04 -.881E-04
   -.157E+02 0.323E+02 -.306E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.528E-04 0.108E-04 0.715E-04
   -.517E+02 0.309E+00 0.469E+02   0.567E+02 0.138E+00 -.501E+02   -.498E+01 -.468E+00 0.274E+01   0.187E-02 0.771E-02 0.677E-02
   0.511E+02 -.347E+00 0.463E+02   -.561E+02 -.113E+00 -.492E+02   0.495E+01 0.466E+00 0.294E+01   -.150E-04 -.253E-03 0.105E-03
   -.511E+02 -.347E+00 0.464E+02   0.561E+02 -.113E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   -.314E-03 -.904E-04 -.200E-03
   0.511E+02 0.347E+00 0.463E+02   -.561E+02 0.113E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.857E-04 0.106E-03 0.329E-03
   0.141E+03 0.202E+02 0.443E+01   -.169E+03 -.251E+02 -.201E+02   0.276E+02 0.498E+01 0.157E+02   0.695E-03 0.157E-02 0.553E-03
   -.140E+03 -.201E+02 0.397E+01   0.168E+03 0.251E+02 -.195E+02   -.275E+02 -.497E+01 0.156E+02   0.159E-03 -.170E-03 0.189E-03
   0.140E+03 -.201E+02 0.408E+01   -.168E+03 0.251E+02 -.197E+02   0.275E+02 -.497E+01 0.156E+02   0.159E-03 -.120E-03 -.359E-03
   -.140E+03 0.201E+02 0.401E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.195E-03 0.835E-04 0.264E-03
   -.310E+02 0.555E+01 -.113E+01   0.303E+02 -.569E+01 0.100E+01   0.640E+00 0.144E+00 0.118E+00   -.139E-02 0.585E-04 0.119E-02
   0.309E+02 -.555E+01 -.116E+01   -.303E+02 0.569E+01 0.105E+01   -.633E+00 -.141E+00 0.117E+00   0.990E-04 -.439E-04 -.123E-02
   -.310E+02 -.555E+01 -.115E+01   0.304E+02 0.569E+01 0.102E+01   0.646E+00 -.141E+00 0.120E+00   0.695E-03 0.512E-03 0.726E-04
   0.310E+02 0.555E+01 -.116E+01   -.304E+02 -.569E+01 0.104E+01   -.643E+00 0.142E+00 0.115E+00   -.474E-03 0.323E-03 0.232E-03
 -----------------------------------------------------------------------------------------------
   0.270E-01 0.131E-02 -.868E+02   -.238E-12 -.385E-12 -.318E-13   -.284E-01 -.120E-01 0.867E+02   0.102E-02 0.876E-02 0.641E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.010222     -0.001900      0.001820
      5.85174      4.41008      7.77832         0.008450     -0.000580      0.003032
      7.23227      0.58482      2.05292        -0.008067     -0.000521      0.002769
      1.49040      7.06570      7.77832         0.008240      0.000759      0.002399
      1.17849      1.78907      2.03720        -0.006406      0.013435      0.006379
      7.54419      5.86146      7.76259         0.001999     -0.006276      0.002858
      5.53982      2.03619      2.03720        -0.001838     -0.006492      0.003210
      3.18285      5.61433      7.76259         0.002126      0.006789      0.001923
      3.88750      5.58035      0.47905        -0.002059      0.001401     -0.001335
      4.83517      2.07017      6.20445         0.001810     -0.001435     -0.001219
      8.24884      5.89543      0.47905        -0.001019     -0.001047     -0.000684
      0.47384      1.75509      6.20445        -0.001967      0.000249     -0.003800
      2.19921      7.04183      0.44383         0.002672      0.000209     -0.000845
      6.52346      0.60869      6.16923        -0.002988      0.000043     -0.000903
      6.56055      4.43396      0.44383         0.003063      0.000504     -0.000224
      2.16213      3.21657      6.16923         0.002897     -0.006885      0.011180
      4.95944      4.93485      3.06032         0.002278     -0.004548     -0.005622
      3.76324      2.71567      8.78572        -0.001677      0.004668     -0.005770
      0.59810      6.54093      3.06032         0.001988     -0.001046     -0.009175
      8.12457      1.10959      8.78572        -0.001976     -0.004648     -0.005679
      4.40000      4.87738      5.22096         0.000220     -0.006384      0.001654
      4.32268      2.77314     10.94636         0.000068      0.006171      0.002944
      0.03866      6.59841      5.22096        -0.000764      0.006231      0.002181
      8.68401      1.05212     10.94636         0.000282     -0.006138      0.001998
      2.37244      2.12406      1.73943         0.017792     -0.012285     -0.013217
      6.35023      5.52646      7.46483        -0.014757      0.016318     -0.014060
      6.73378      1.70120      1.73943         0.014415      0.016293     -0.013781
      1.98889      5.94933      7.46483        -0.014672     -0.016606     -0.014309
      2.81168      6.04831      0.95156        -0.004907     -0.007395      0.013096
      5.91099      1.60222      6.67695         0.005376      0.007775      0.013296
      7.17302      5.42748      0.95156        -0.005443      0.006796      0.012753
      1.54966      2.22304      6.67695         0.012554     -0.003089      0.014776
      4.70718      4.30298      4.13649        -0.001391      0.015220      0.005732
      4.01549      3.34754      9.86189         0.000673     -0.014761      0.004660
      0.34584      7.17281      4.13649        -0.001282     -0.016069      0.008569
      8.37683      0.47772      9.86189         0.000718      0.014513      0.004801
      2.98832      1.39735      1.17067        -0.001738      0.002027      0.001316
      5.73435      6.25318      6.89606         0.001014     -0.002190      0.001089
      7.34966      2.42791      1.17067        -0.001019     -0.002113      0.001050
      1.37301      5.22261      6.89606         0.001233      0.002078      0.001081
      2.37727      5.57205      1.85315         0.000188      0.001043     -0.000436
      6.34540      2.07847      7.57855        -0.000309     -0.001156     -0.000580
      6.73861      5.90374      1.85315         0.000262     -0.001081     -0.000520
      1.98406      1.74679      7.57855        -0.000919      0.000284     -0.000159
      4.76269      3.19589      4.11436        -0.000158      0.000772     -0.001197
      3.95998      4.45464      9.83976         0.000205     -0.000917     -0.001220
      0.40136      0.62937      4.11436         0.000243     -0.000931     -0.001530
      8.32132      7.02115      9.83976         0.000207      0.001011     -0.001229
      0.71609      4.85159      3.46300        -0.001768     -0.062452      0.068793
      8.00658      2.79893      9.18840         0.000792     -0.002357      0.001319
      5.07743      6.62420      3.46300        -0.000752     -0.002314      0.001385
      3.64524      1.02633      9.18840         0.000692      0.002588      0.001293
      0.74117      3.15247      3.13074        -0.004799      0.099885      0.141156
      7.98150      4.49805      8.85614         0.002901     -0.007659      0.007881
      5.10251      0.67279      3.13074        -0.002794     -0.007539      0.007818
      3.62016      6.97773      8.85614         0.002805      0.007600      0.007811
      1.38574      3.72703      4.60455         0.083961     -0.013198      0.121123
      7.33694      3.92350     10.32994         0.002730     -0.002652     -0.006980
      5.74708      0.09823      4.60455        -0.002696     -0.002645     -0.006848
      2.97560      7.55229     10.32994         0.002781      0.002726     -0.007098
      7.95018      4.68042      4.99747        -0.017761     -0.005475      0.009714
      0.77249      2.97011     10.72287        -0.003636      0.003929     -0.001672
      3.58884      6.79537      4.99747         0.003589      0.003841     -0.001574
      5.13383      0.85515     10.72287        -0.003612     -0.003808     -0.001629
      8.13240      3.03149      5.17369        -0.026156      0.004921      0.006536
      0.59027      4.61903     10.89909         0.000612     -0.006821     -0.003867
      3.77106      0.79377      5.17369        -0.000749     -0.006617     -0.003787
      4.95161      6.85675     10.89909         0.000639      0.006833     -0.003895
      0.63090      3.88174      3.88987        -0.011574     -0.012878     -0.436668
      8.09177      3.76879      9.60776        -0.009288      0.005391     -0.001375
      4.99224      7.59405      3.88237         0.009152      0.005282     -0.001577
      3.73043      0.05648      9.60776        -0.009390     -0.005356     -0.001144
      8.04581      3.79255      4.47702        -0.029515     -0.002518      0.072527
      0.67686      3.85797     10.20242         0.010554      0.004225      0.003542
      3.68447      0.03271      4.47702        -0.010435      0.004173      0.003627
      5.03820      7.61781     10.20242         0.010732     -0.004160      0.003186
      4.72373      3.82033      1.26521         0.000927      0.000846     -0.002338
      3.99894      3.83020      6.99060        -0.002641     -0.001570     -0.001816
      0.36239      0.00493      1.26521        -0.000363     -0.001618     -0.002894
      8.36028      7.64559      6.99060        -0.000332      0.001303     -0.001621
 -----------------------------------------------------------------------------------
    total drift:                               -0.000374     -0.001905     -0.157546


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62026491 eV

  energy  without entropy=     -482.63748271  energy(sigma->0) =     -482.62600418

 d Force = 0.4678276E-04[-0.337E-02, 0.347E-02]  d Energy = 0.5483732E-05 0.413E-04
 d Force =-0.3691185E+00[-0.375E+00,-0.364E+00]  d Ewald  =-0.3692042E+00 0.857E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  60/ 66
  Displacement:        1/  2
  Total:             119/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.92: real time    0.92
     LOOP+:  cpu time   39.91: real time   41.37


----------------------------------------- Iteration  121(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.92: real time    4.92
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.02: real time    5.02

 eigenvalue-minimisations  :  3984
 total energy-change (2. order) :-0.2059902E-03  (-0.6605718E-01)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5867326 magnetization 

 Broyden mixing:
  rms(total) = 0.19033E-01    rms(broyden)= 0.18967E-01
  rms(prec ) = 0.21281E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.47268473
  -Hartree energ DENC   =    -10132.22522032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33153041
  PAW double counting   =     28143.07570449   -28904.21643143
  entropy T*S    EENTRO =         0.01730208
  eigenvalues    EBANDS =     -2544.51987012
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62047114 eV

  energy without entropy =     -482.63777322  energy(sigma->0) =     -482.62623850


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  121(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.50: real time    5.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.58: real time    5.60

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.3638766E-04  (-0.3921437E-03)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5866954 magnetization 

 Broyden mixing:
  rms(total) = 0.10892E-01    rms(broyden)= 0.10887E-01
  rms(prec ) = 0.12244E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7467
  1.7467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.47268473
  -Hartree energ DENC   =    -10132.17295306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32984766
  PAW double counting   =     28142.15539142   -28903.29527389
  entropy T*S    EENTRO =         0.01728469
  eigenvalues    EBANDS =     -2544.57124531
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62043475 eV

  energy without entropy =     -482.63771944  energy(sigma->0) =     -482.62619632


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  121(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.42: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.51

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.1280075E-03  (-0.4588586E-04)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5868183 magnetization 

 Broyden mixing:
  rms(total) = 0.24755E-02    rms(broyden)= 0.24724E-02
  rms(prec ) = 0.27115E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5992
  1.0822  2.1162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.47268473
  -Hartree energ DENC   =    -10132.13794287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32916811
  PAW double counting   =     28141.22071239   -28902.36027583
  entropy T*S    EENTRO =         0.01724797
  eigenvalues    EBANDS =     -2544.60573026
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62030674 eV

  energy without entropy =     -482.63755471  energy(sigma->0) =     -482.62605607


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  121(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.42: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.51

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.7417513E-05  (-0.7759288E-05)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5867562 magnetization 

 Broyden mixing:
  rms(total) = 0.11189E-02    rms(broyden)= 0.11184E-02
  rms(prec ) = 0.12420E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5109
  2.2452  1.1438  1.1438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.47268473
  -Hartree energ DENC   =    -10132.15608804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33016846
  PAW double counting   =     28140.98474896   -28902.12575966
  entropy T*S    EENTRO =         0.01725939
  eigenvalues    EBANDS =     -2544.58715701
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62031416 eV

  energy without entropy =     -482.63757355  energy(sigma->0) =     -482.62606729


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  121(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.77: real time    5.77
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.81: real time    5.82

 eigenvalue-minimisations  :  4824
 total energy-change (2. order) : 0.1558301E-06  (-0.4531597E-06)
 number of electron     312.0020662 magnetization 
 augmentation part       51.5867562 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.47268473
  -Hartree energ DENC   =    -10132.16053263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33040328
  PAW double counting   =     28140.79737356   -28901.93782706
  entropy T*S    EENTRO =         0.01726884
  eigenvalues    EBANDS =     -2544.58351375
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62031401 eV

  energy without entropy =     -482.63758285  energy(sigma->0) =     -482.62607029


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8684
   2-  1s   -505.8690
   3-  1s   -505.8691
   4-  1s   -505.8694
   5-  1s   -506.0229
   6-  1s   -506.0267
   7-  1s   -506.0268
   8-  1s   -506.0271
   9-  1s   -506.0320
  10-  1s   -506.0321
  11-  1s   -506.0323
  12-  1s   -506.0332
  13-  1s   -506.1468
  14-  1s   -506.1469
  15-  1s   -506.1473
  16-  1s   -506.1528
  17-  1s   -505.9736
  18-  1s   -505.9745
  19-  1s   -505.9716
  20-  1s   -505.9741
  21-  1s   -505.9161
  22-  1s   -505.9165
  23-  1s   -505.9158
  24-  1s   -505.9162
  25-  1s   -267.2555
  26-  1s   -267.2571
  27-  1s   -267.2571
  28-  1s   -267.2575
  29-  1s   -267.3739
  30-  1s   -267.3742
  31-  1s   -267.3742
  32-  1s   -267.3768
  33-  1s   -267.2748
  34-  1s   -267.2754
  35-  1s   -267.2741
  36-  1s   -267.2751
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3170
  70-  1s   -378.3145
  71-  1s   -378.3142
  72-  1s   -378.3146
  73-  1s   -376.6149
  74-  1s   -376.6141
  75-  1s   -376.6139
  76-  1s   -376.6142
  77-  1s  -9518.5440  2s  -1151.9880  2p   -997.6383  3s   -123.5722  3p    -77.7695
     
  78-  1s  -9518.5434  2s  -1151.9875  2p   -997.6377  3s   -123.5721  3p    -77.7694
     
  79-  1s  -9518.5432  2s  -1151.9872  2p   -997.6375  3s   -123.5714  3p    -77.7687
     
  80-  1s  -9518.5425  2s  -1151.9866  2p   -997.6368  3s   -123.5712  3p    -77.7686
     

 E-fermi :  -0.6833     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0698      2.00000
      2     -22.0264      2.00000
      3     -21.9424      2.00000
      4     -21.9402      2.00000
      5     -21.8685      2.00000
      6     -21.8673      2.00000
      7     -21.8349      2.00000
      8     -21.8228      2.00000
      9     -21.8083      2.00000
     10     -21.7897      2.00000
     11     -21.7840      2.00000
     12     -21.7670      2.00000
     13     -20.0401      2.00000
     14     -20.0334      2.00000
     15     -20.0314      2.00000
     16     -20.0149      2.00000
     17     -19.8457      2.00000
     18     -19.7955      2.00000
     19     -19.6591      2.00000
     20     -19.6546      2.00000
     21     -19.5993      2.00000
     22     -19.5807      2.00000
     23     -19.5559      2.00000
     24     -19.5422      2.00000
     25     -19.5180      2.00000
     26     -19.4681      2.00000
     27     -19.4670      2.00000
     28     -19.4645      2.00000
     29     -14.4753      2.00000
     30     -14.4688      2.00000
     31     -14.4636      2.00000
     32     -14.4613      2.00000
     33      -9.9375      2.00000
     34      -9.8826      2.00000
     35      -9.8641      2.00000
     36      -9.8060      2.00000
     37      -9.7427      2.00000
     38      -9.6717      2.00000
     39      -9.5972      2.00000
     40      -9.5920      2.00000
     41      -9.2698      2.00000
     42      -9.1520      2.00000
     43      -9.1300      2.00000
     44      -9.0389      2.00000
     45      -8.6064      2.00000
     46      -8.5973      2.00000
     47      -8.5927      2.00000
     48      -8.5727      2.00000
     49      -8.5228      2.00000
     50      -8.5196      2.00000
     51      -8.2587      2.00000
     52      -8.2423      2.00000
     53      -8.2288      2.00000
     54      -8.2128      2.00000
     55      -7.8154      2.00000
     56      -7.6444      2.00000
     57      -7.6283      2.00000
     58      -7.6092      2.00000
     59      -7.5383      2.00000
     60      -7.4422      2.00000
     61      -7.4292      2.00000
     62      -7.4196      2.00000
     63      -7.3519      2.00000
     64      -7.3360      2.00000
     65      -7.1531      2.00000
     66      -7.1370      2.00000
     67      -7.1299      2.00000
     68      -7.0493      2.00000
     69      -6.8072      2.00000
     70      -6.7705      2.00000
     71      -6.7406      2.00000
     72      -6.7287      2.00000
     73      -6.6542      2.00000
     74      -6.5497      2.00000
     75      -6.4865      2.00000
     76      -6.3980      2.00000
     77      -6.2657      2.00000
     78      -6.2073      2.00000
     79      -6.1111      2.00000
     80      -6.0831      2.00000
     81      -6.0538      2.00000
     82      -5.9081      2.00000
     83      -5.7575      2.00000
     84      -5.7169      2.00000
     85      -5.6823      2.00000
     86      -5.5986      2.00000
     87      -5.5758      2.00000
     88      -5.5559      2.00000
     89      -5.4952      2.00000
     90      -5.4487      2.00000
     91      -5.4179      2.00000
     92      -5.4023      2.00000
     93      -5.3032      2.00000
     94      -5.2370      2.00000
     95      -5.1443      2.00000
     96      -5.0682      2.00000
     97      -4.9870      2.00000
     98      -4.9597      2.00000
     99      -4.8256      2.00000
    100      -4.7699      2.00000
    101      -4.7549      2.00000
    102      -4.6332      2.00000
    103      -4.5853      2.00000
    104      -4.5696      2.00000
    105      -4.5184      2.00000
    106      -4.4821      2.00000
    107      -4.4394      2.00000
    108      -4.4192      2.00000
    109      -4.2607      2.00000
    110      -4.2432      2.00000
    111      -4.2038      2.00000
    112      -4.1361      2.00000
    113      -4.0999      2.00000
    114      -3.8961      2.00000
    115      -3.7725      2.00000
    116      -3.7674      2.00000
    117      -3.7467      2.00000
    118      -3.3497      2.00000
    119      -2.9819      2.00000
    120      -2.8441      2.00000
    121      -2.8105      2.00000
    122      -2.7219      2.00000
    123      -2.6721      2.00000
    124      -2.6625      2.00000
    125      -2.5900      2.00000
    126      -2.5056      2.00000
    127      -2.4770      2.00000
    128      -2.4446      2.00000
    129      -2.3615      2.00000
    130      -2.3129      2.00000
    131      -2.2926      2.00000
    132      -2.2891      2.00000
    133      -2.2023      2.00000
    134      -2.1679      2.00000
    135      -2.1078      2.00000
    136      -2.0876      2.00000
    137      -2.0759      2.00000
    138      -2.0558      2.00000
    139      -1.8705      2.00000
    140      -1.8645      2.00000
    141      -1.8263      2.00000
    142      -1.6528      2.00000
    143      -1.6415      2.00000
    144      -1.6301      2.00000
    145      -1.3518      2.00000
    146      -1.3062      2.00000
    147      -1.3045      2.00000
    148      -1.2423      2.00000
    149      -1.2396      2.00000
    150      -1.2136      2.00000
    151      -1.1644      2.00000
    152      -1.0571      2.00000
    153      -1.0272      2.00001
    154      -0.8156      2.06835
    155      -0.7470      1.87155
    156      -0.6971      1.23098
    157       3.5921      0.00000
    158       3.6312      0.00000
    159       3.6915      0.00000
    160       3.7629      0.00000
    161       3.7826      0.00000
    162       3.8890      0.00000
    163       4.0243      0.00000
    164       4.0730      0.00000
    165       4.1129      0.00000
    166       4.1259      0.00000
    167       4.2119      0.00000
    168       4.3919      0.00000
    169       4.6192      0.00000
    170       5.1039      0.00000
    171       5.6990      0.00000
    172       5.8594      0.00000
    173       6.0733      0.00000
    174       6.1394      0.00000
    175       6.3165      0.00000
    176       6.3954      0.00000
    177       6.5793      0.00000
    178       6.5967      0.00000
    179       6.7134      0.00000
    180       6.7659      0.00000
    181       6.8638      0.00000
    182       7.1100      0.00000
    183       7.1323      0.00000
    184       7.4098      0.00000
    185       7.4696      0.00000
    186       7.6096      0.00000
    187       7.7299      0.00000
    188       7.7443      0.00000
    189       7.8683      0.00000
    190       7.9218      0.00000
    191       8.0098      0.00000
    192       8.2318      0.00000
    193       8.2345      0.00000
    194       8.2577      0.00000
    195       8.3184      0.00000
    196       8.4352      0.00000
    197       8.5507      0.00000
    198       8.7041      0.00000
    199       8.7333      0.00000
    200       8.7624      0.00000
    201       8.9216      0.00000
    202       9.0847      0.00000
    203       9.2545      0.00000
    204       9.2765      0.00000
    205       9.2850      0.00000
    206       9.3811      0.00000
    207       9.4455      0.00000
    208       9.5973      0.00000
    209       9.7450      0.00000
    210       9.7494      0.00000
    211       9.7595      0.00000
    212       9.8989      0.00000
    213       9.9980      0.00000
    214      10.1750      0.00000
    215      10.1808      0.00000
    216      10.1986      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0436      2.00000
      2     -22.0052      2.00000
      3     -21.9833      2.00000
      4     -21.9609      2.00000
      5     -21.8561      2.00000
      6     -21.8536      2.00000
      7     -21.8361      2.00000
      8     -21.8292      2.00000
      9     -21.8067      2.00000
     10     -21.7994      2.00000
     11     -21.7812      2.00000
     12     -21.7713      2.00000
     13     -20.0376      2.00000
     14     -20.0338      2.00000
     15     -20.0325      2.00000
     16     -20.0152      2.00000
     17     -19.8038      2.00000
     18     -19.7607      2.00000
     19     -19.7133      2.00000
     20     -19.6913      2.00000
     21     -19.5782      2.00000
     22     -19.5604      2.00000
     23     -19.5501      2.00000
     24     -19.5416      2.00000
     25     -19.5149      2.00000
     26     -19.4885      2.00000
     27     -19.4728      2.00000
     28     -19.4715      2.00000
     29     -14.4741      2.00000
     30     -14.4668      2.00000
     31     -14.4645      2.00000
     32     -14.4629      2.00000
     33      -9.9212      2.00000
     34      -9.8911      2.00000
     35      -9.8385      2.00000
     36      -9.8103      2.00000
     37      -9.7198      2.00000
     38      -9.6577      2.00000
     39      -9.6431      2.00000
     40      -9.6182      2.00000
     41      -9.2388      2.00000
     42      -9.1812      2.00000
     43      -9.0573      2.00000
     44      -9.0243      2.00000
     45      -8.6155      2.00000
     46      -8.6059      2.00000
     47      -8.5915      2.00000
     48      -8.5795      2.00000
     49      -8.4772      2.00000
     50      -8.4144      2.00000
     51      -8.2955      2.00000
     52      -8.2554      2.00000
     53      -8.2395      2.00000
     54      -8.1842      2.00000
     55      -8.1096      2.00000
     56      -7.9647      2.00000
     57      -7.5909      2.00000
     58      -7.5271      2.00000
     59      -7.4515      2.00000
     60      -7.4186      2.00000
     61      -7.4181      2.00000
     62      -7.3909      2.00000
     63      -7.3867      2.00000
     64      -7.3546      2.00000
     65      -7.1436      2.00000
     66      -7.1300      2.00000
     67      -7.0806      2.00000
     68      -7.0583      2.00000
     69      -6.7847      2.00000
     70      -6.7319      2.00000
     71      -6.6843      2.00000
     72      -6.6375      2.00000
     73      -6.5893      2.00000
     74      -6.5634      2.00000
     75      -6.4221      2.00000
     76      -6.3956      2.00000
     77      -6.3057      2.00000
     78      -6.2467      2.00000
     79      -6.2131      2.00000
     80      -6.1388      2.00000
     81      -5.9830      2.00000
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     84      -5.7276      2.00000
     85      -5.6914      2.00000
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     89      -5.5082      2.00000
     90      -5.4913      2.00000
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     92      -5.4175      2.00000
     93      -5.1964      2.00000
     94      -5.1640      2.00000
     95      -5.1495      2.00000
     96      -5.0764      2.00000
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     99      -4.7866      2.00000
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    111      -4.1595      2.00000
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    114      -4.0450      2.00000
    115      -4.0242      2.00000
    116      -3.9784      2.00000
    117      -3.6306      2.00000
    118      -3.2885      2.00000
    119      -3.2718      2.00000
    120      -3.1068      2.00000
    121      -2.6442      2.00000
    122      -2.6422      2.00000
    123      -2.5923      2.00000
    124      -2.5398      2.00000
    125      -2.4783      2.00000
    126      -2.4321      2.00000
    127      -2.4000      2.00000
    128      -2.3964      2.00000
    129      -2.3097      2.00000
    130      -2.2702      2.00000
    131      -2.2409      2.00000
    132      -2.2002      2.00000
    133      -2.1933      2.00000
    134      -2.1642      2.00000
    135      -2.1444      2.00000
    136      -2.1199      2.00000
    137      -2.0768      2.00000
    138      -2.0132      2.00000
    139      -1.9753      2.00000
    140      -1.8601      2.00000
    141      -1.8549      2.00000
    142      -1.7263      2.00000
    143      -1.6652      2.00000
    144      -1.6589      2.00000
    145      -1.3630      2.00000
    146      -1.2932      2.00000
    147      -1.2855      2.00000
    148      -1.2708      2.00000
    149      -1.1877      2.00000
    150      -1.1781      2.00000
    151      -1.0909      2.00000
    152      -1.0397      2.00001
    153      -0.9924      2.00011
    154      -0.9057      2.00726
    155      -0.8503      2.03973
    156      -0.8217      2.06470
    157       3.6024      0.00000
    158       3.6734      0.00000
    159       3.7480      0.00000
    160       3.8152      0.00000
    161       3.8481      0.00000
    162       3.8714      0.00000
    163       3.9508      0.00000
    164       3.9859      0.00000
    165       4.0919      0.00000
    166       4.1530      0.00000
    167       4.2197      0.00000
    168       4.3337      0.00000
    169       4.8232      0.00000
    170       5.2857      0.00000
    171       5.2938      0.00000
    172       5.6482      0.00000
    173       6.0295      0.00000
    174       6.0912      0.00000
    175       6.2577      0.00000
    176       6.2983      0.00000
    177       6.5858      0.00000
    178       6.6036      0.00000
    179       6.7454      0.00000
    180       6.8533      0.00000
    181       6.9320      0.00000
    182       7.0513      0.00000
    183       7.1372      0.00000
    184       7.2959      0.00000
    185       7.4404      0.00000
    186       7.5836      0.00000
    187       7.6267      0.00000
    188       7.8734      0.00000
    189       7.9636      0.00000
    190       7.9947      0.00000
    191       8.1627      0.00000
    192       8.1974      0.00000
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    194       8.4228      0.00000
    195       8.4652      0.00000
    196       8.5243      0.00000
    197       8.6250      0.00000
    198       8.6963      0.00000
    199       8.7917      0.00000
    200       8.8976      0.00000
    201       8.9964      0.00000
    202       9.1254      0.00000
    203       9.1611      0.00000
    204       9.2224      0.00000
    205       9.2443      0.00000
    206       9.3006      0.00000
    207       9.3248      0.00000
    208       9.5394      0.00000
    209       9.6544      0.00000
    210       9.7181      0.00000
    211       9.9667      0.00000
    212      10.0231      0.00000
    213      10.0659      0.00000
    214      10.0956      0.00000
    215      10.1457      0.00000
    216      10.1624      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0393      2.00000
      2     -22.0123      2.00000
      3     -21.9334      2.00000
      4     -21.9316      2.00000
      5     -21.9002      2.00000
      6     -21.8935      2.00000
      7     -21.8293      2.00000
      8     -21.8236      2.00000
      9     -21.8067      2.00000
     10     -21.7988      2.00000
     11     -21.7884      2.00000
     12     -21.7737      2.00000
     13     -20.0357      2.00000
     14     -20.0323      2.00000
     15     -20.0319      2.00000
     16     -20.0139      2.00000
     17     -19.8134      2.00000
     18     -19.7787      2.00000
     19     -19.6556      2.00000
     20     -19.6469      2.00000
     21     -19.6376      2.00000
     22     -19.6325      2.00000
     23     -19.5342      2.00000
     24     -19.5306      2.00000
     25     -19.4985      2.00000
     26     -19.4776      2.00000
     27     -19.4727      2.00000
     28     -19.4708      2.00000
     29     -14.4740      2.00000
     30     -14.4668      2.00000
     31     -14.4644      2.00000
     32     -14.4629      2.00000
     33      -9.8452      2.00000
     34      -9.7943      2.00000
     35      -9.7739      2.00000
     36      -9.7060      2.00000
     37      -9.6744      2.00000
     38      -9.6398      2.00000
     39      -9.5742      2.00000
     40      -9.5265      2.00000
     41      -9.4207      2.00000
     42      -9.2927      2.00000
     43      -9.2446      2.00000
     44      -9.2053      2.00000
     45      -8.7102      2.00000
     46      -8.6991      2.00000
     47      -8.5824      2.00000
     48      -8.5756      2.00000
     49      -8.4456      2.00000
     50      -8.4283      2.00000
     51      -8.2603      2.00000
     52      -8.2516      2.00000
     53      -8.2089      2.00000
     54      -8.1778      2.00000
     55      -8.0505      2.00000
     56      -7.9372      2.00000
     57      -7.5541      2.00000
     58      -7.5179      2.00000
     59      -7.4887      2.00000
     60      -7.4617      2.00000
     61      -7.4226      2.00000
     62      -7.3793      2.00000
     63      -7.3589      2.00000
     64      -7.3423      2.00000
     65      -7.1020      2.00000
     66      -7.1002      2.00000
     67      -7.0739      2.00000
     68      -7.0381      2.00000
     69      -6.7319      2.00000
     70      -6.6754      2.00000
     71      -6.6710      2.00000
     72      -6.6227      2.00000
     73      -6.5961      2.00000
     74      -6.5848      2.00000
     75      -6.4903      2.00000
     76      -6.4876      2.00000
     77      -6.3049      2.00000
     78      -6.3010      2.00000
     79      -6.2252      2.00000
     80      -6.2182      2.00000
     81      -6.0021      2.00000
     82      -5.9207      2.00000
     83      -5.7781      2.00000
     84      -5.7523      2.00000
     85      -5.6545      2.00000
     86      -5.5928      2.00000
     87      -5.5797      2.00000
     88      -5.5473      2.00000
     89      -5.5113      2.00000
     90      -5.4615      2.00000
     91      -5.4117      2.00000
     92      -5.3728      2.00000
     93      -5.2157      2.00000
     94      -5.1993      2.00000
     95      -5.1019      2.00000
     96      -5.0983      2.00000
     97      -4.8524      2.00000
     98      -4.8313      2.00000
     99      -4.7712      2.00000
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    117      -3.4911      2.00000
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    150      -1.1439      2.00000
    151      -1.0640      2.00000
    152      -1.0282      2.00001
    153      -1.0061      2.00005
    154      -0.8852      2.01504
    155      -0.8639      2.02841
    156      -0.8224      2.06419
    157       3.5480      0.00000
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    159       3.7213      0.00000
    160       3.7607      0.00000
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    170       5.3488      0.00000
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    189       7.9346      0.00000
    190       8.0555      0.00000
    191       8.0884      0.00000
    192       8.1262      0.00000
    193       8.2236      0.00000
    194       8.2340      0.00000
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    200       8.8956      0.00000
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    203       9.1805      0.00000
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    205       9.2538      0.00000
    206       9.4714      0.00000
    207       9.5587      0.00000
    208       9.6822      0.00000
    209       9.7458      0.00000
    210       9.8089      0.00000
    211       9.8883      0.00000
    212       9.9239      0.00000
    213       9.9939      0.00000
    214      10.0890      0.00000
    215      10.1253      0.00000
    216      10.2154      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0174      2.00000
      2     -21.9945      2.00000
      3     -21.9663      2.00000
      4     -21.9532      2.00000
      5     -21.8780      2.00000
      6     -21.8757      2.00000
      7     -21.8426      2.00000
      8     -21.8351      2.00000
      9     -21.8120      2.00000
     10     -21.8009      2.00000
     11     -21.7848      2.00000
     12     -21.7756      2.00000
     13     -20.0347      2.00000
     14     -20.0329      2.00000
     15     -20.0317      2.00000
     16     -20.0138      2.00000
     17     -19.7784      2.00000
     18     -19.7501      2.00000
     19     -19.7001      2.00000
     20     -19.6835      2.00000
     21     -19.6023      2.00000
     22     -19.6012      2.00000
     23     -19.5471      2.00000
     24     -19.5448      2.00000
     25     -19.5061      2.00000
     26     -19.5001      2.00000
     27     -19.4681      2.00000
     28     -19.4638      2.00000
     29     -14.4736      2.00000
     30     -14.4658      2.00000
     31     -14.4645      2.00000
     32     -14.4637      2.00000
     33      -9.8355      2.00000
     34      -9.8052      2.00000
     35      -9.7556      2.00000
     36      -9.7150      2.00000
     37      -9.6378      2.00000
     38      -9.6292      2.00000
     39      -9.5859      2.00000
     40      -9.5591      2.00000
     41      -9.3835      2.00000
     42      -9.2982      2.00000
     43      -9.2665      2.00000
     44      -9.2216      2.00000
     45      -8.7178      2.00000
     46      -8.7121      2.00000
     47      -8.5863      2.00000
     48      -8.5801      2.00000
     49      -8.4100      2.00000
     50      -8.3590      2.00000
     51      -8.3002      2.00000
     52      -8.2703      2.00000
     53      -8.2042      2.00000
     54      -8.1346      2.00000
     55      -8.1093      2.00000
     56      -7.9837      2.00000
     57      -7.5384      2.00000
     58      -7.5192      2.00000
     59      -7.4925      2.00000
     60      -7.4696      2.00000
     61      -7.3987      2.00000
     62      -7.3758      2.00000
     63      -7.3630      2.00000
     64      -7.3445      2.00000
     65      -7.0977      2.00000
     66      -7.0928      2.00000
     67      -7.0763      2.00000
     68      -7.0477      2.00000
     69      -6.7527      2.00000
     70      -6.6903      2.00000
     71      -6.6779      2.00000
     72      -6.6455      2.00000
     73      -6.5752      2.00000
     74      -6.5554      2.00000
     75      -6.4767      2.00000
     76      -6.4302      2.00000
     77      -6.3218      2.00000
     78      -6.3095      2.00000
     79      -6.2452      2.00000
     80      -6.2020      2.00000
     81      -5.9887      2.00000
     82      -5.9268      2.00000
     83      -5.8114      2.00000
     84      -5.7795      2.00000
     85      -5.6417      2.00000
     86      -5.6088      2.00000
     87      -5.5740      2.00000
     88      -5.5397      2.00000
     89      -5.5036      2.00000
     90      -5.4856      2.00000
     91      -5.4175      2.00000
     92      -5.3652      2.00000
     93      -5.2255      2.00000
     94      -5.1691      2.00000
     95      -5.1211      2.00000
     96      -5.1054      2.00000
     97      -4.8883      2.00000
     98      -4.8300      2.00000
     99      -4.7762      2.00000
    100      -4.7386      2.00000
    101      -4.6967      2.00000
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    103      -4.6255      2.00000
    104      -4.6130      2.00000
    105      -4.5835      2.00000
    106      -4.5138      2.00000
    107      -4.4630      2.00000
    108      -4.4263      2.00000
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    140      -1.9273      2.00000
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    153      -0.9539      2.00088
    154      -0.8919      2.01198
    155      -0.8301      2.05810
    156      -0.7744      2.02644
    157       3.5954      0.00000
    158       3.6407      0.00000
    159       3.7012      0.00000
    160       3.7620      0.00000
    161       3.8258      0.00000
    162       3.8756      0.00000
    163       3.9047      0.00000
    164       3.9480      0.00000
    165       4.1305      0.00000
    166       4.2150      0.00000
    167       4.2622      0.00000
    168       4.3311      0.00000
    169       5.0676      0.00000
    170       5.4348      0.00000
    171       5.5014      0.00000
    172       5.7112      0.00000
    173       5.8465      0.00000
    174       5.9901      0.00000
    175       6.0446      0.00000
    176       6.1660      0.00000
    177       6.3447      0.00000
    178       6.3946      0.00000
    179       6.4607      0.00000
    180       6.5997      0.00000
    181       7.0563      0.00000
    182       7.1059      0.00000
    183       7.2675      0.00000
    184       7.3391      0.00000
    185       7.6661      0.00000
    186       7.7636      0.00000
    187       7.8505      0.00000
    188       7.9495      0.00000
    189       8.0384      0.00000
    190       8.0641      0.00000
    191       8.1410      0.00000
    192       8.2205      0.00000
    193       8.3371      0.00000
    194       8.3679      0.00000
    195       8.4258      0.00000
    196       8.4772      0.00000
    197       8.6103      0.00000
    198       8.6635      0.00000
    199       8.8217      0.00000
    200       8.9430      0.00000
    201       9.0497      0.00000
    202       9.1120      0.00000
    203       9.1656      0.00000
    204       9.2742      0.00000
    205       9.3065      0.00000
    206       9.4134      0.00000
    207       9.5091      0.00000
    208       9.5687      0.00000
    209       9.6660      0.00000
    210       9.7471      0.00000
    211       9.8158      0.00000
    212       9.9089      0.00000
    213       9.9869      0.00000
    214      10.0353      0.00000
    215      10.1119      0.00000
    216      10.1496      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0436      2.00000
      2     -22.0053      2.00000
      3     -21.9833      2.00000
      4     -21.9609      2.00000
      5     -21.8563      2.00000
      6     -21.8534      2.00000
      7     -21.8359      2.00000
      8     -21.8295      2.00000
      9     -21.8067      2.00000
     10     -21.7993      2.00000
     11     -21.7813      2.00000
     12     -21.7713      2.00000
     13     -20.0378      2.00000
     14     -20.0338      2.00000
     15     -20.0323      2.00000
     16     -20.0151      2.00000
     17     -19.8039      2.00000
     18     -19.7606      2.00000
     19     -19.7132      2.00000
     20     -19.6914      2.00000
     21     -19.5783      2.00000
     22     -19.5603      2.00000
     23     -19.5500      2.00000
     24     -19.5416      2.00000
     25     -19.5149      2.00000
     26     -19.4885      2.00000
     27     -19.4728      2.00000
     28     -19.4715      2.00000
     29     -14.4741      2.00000
     30     -14.4669      2.00000
     31     -14.4645      2.00000
     32     -14.4629      2.00000
     33      -9.9212      2.00000
     34      -9.8909      2.00000
     35      -9.8389      2.00000
     36      -9.8102      2.00000
     37      -9.7201      2.00000
     38      -9.6571      2.00000
     39      -9.6428      2.00000
     40      -9.6187      2.00000
     41      -9.2390      2.00000
     42      -9.1812      2.00000
     43      -9.0570      2.00000
     44      -9.0245      2.00000
     45      -8.6171      2.00000
     46      -8.6044      2.00000
     47      -8.5905      2.00000
     48      -8.5802      2.00000
     49      -8.4754      2.00000
     50      -8.4174      2.00000
     51      -8.2972      2.00000
     52      -8.2548      2.00000
     53      -8.2338      2.00000
     54      -8.1874      2.00000
     55      -8.1108      2.00000
     56      -7.9639      2.00000
     57      -7.5908      2.00000
     58      -7.5273      2.00000
     59      -7.4520      2.00000
     60      -7.4184      2.00000
     61      -7.4178      2.00000
     62      -7.3908      2.00000
     63      -7.3867      2.00000
     64      -7.3549      2.00000
     65      -7.1430      2.00000
     66      -7.1302      2.00000
     67      -7.0812      2.00000
     68      -7.0580      2.00000
     69      -6.7854      2.00000
     70      -6.7305      2.00000
     71      -6.6859      2.00000
     72      -6.6367      2.00000
     73      -6.5894      2.00000
     74      -6.5630      2.00000
     75      -6.4226      2.00000
     76      -6.3953      2.00000
     77      -6.3062      2.00000
     78      -6.2465      2.00000
     79      -6.2128      2.00000
     80      -6.1388      2.00000
     81      -5.9831      2.00000
     82      -5.8490      2.00000
     83      -5.8428      2.00000
     84      -5.7276      2.00000
     85      -5.6918      2.00000
     86      -5.6167      2.00000
     87      -5.5833      2.00000
     88      -5.5573      2.00000
     89      -5.5080      2.00000
     90      -5.4918      2.00000
     91      -5.4294      2.00000
     92      -5.4180      2.00000
     93      -5.1968      2.00000
     94      -5.1631      2.00000
     95      -5.1495      2.00000
     96      -5.0770      2.00000
     97      -4.8652      2.00000
     98      -4.8114      2.00000
     99      -4.7861      2.00000
    100      -4.6902      2.00000
    101      -4.6795      2.00000
    102      -4.6265      2.00000
    103      -4.6246      2.00000
    104      -4.5687      2.00000
    105      -4.5651      2.00000
    106      -4.5116      2.00000
    107      -4.4950      2.00000
    108      -4.4376      2.00000
    109      -4.2508      2.00000
    110      -4.2291      2.00000
    111      -4.1598      2.00000
    112      -4.1438      2.00000
    113      -4.1041      2.00000
    114      -4.0453      2.00000
    115      -4.0240      2.00000
    116      -3.9785      2.00000
    117      -3.6306      2.00000
    118      -3.2885      2.00000
    119      -3.2717      2.00000
    120      -3.1070      2.00000
    121      -2.6448      2.00000
    122      -2.6418      2.00000
    123      -2.5920      2.00000
    124      -2.5398      2.00000
    125      -2.4782      2.00000
    126      -2.4319      2.00000
    127      -2.4006      2.00000
    128      -2.3959      2.00000
    129      -2.3096      2.00000
    130      -2.2703      2.00000
    131      -2.2411      2.00000
    132      -2.1999      2.00000
    133      -2.1938      2.00000
    134      -2.1639      2.00000
    135      -2.1446      2.00000
    136      -2.1196      2.00000
    137      -2.0769      2.00000
    138      -2.0135      2.00000
    139      -1.9756      2.00000
    140      -1.8605      2.00000
    141      -1.8548      2.00000
    142      -1.7252      2.00000
    143      -1.6651      2.00000
    144      -1.6594      2.00000
    145      -1.3640      2.00000
    146      -1.2934      2.00000
    147      -1.2846      2.00000
    148      -1.2692      2.00000
    149      -1.1880      2.00000
    150      -1.1791      2.00000
    151      -1.0915      2.00000
    152      -1.0398      2.00001
    153      -0.9920      2.00011
    154      -0.9051      2.00742
    155      -0.8504      2.03970
    156      -0.8220      2.06448
    157       3.6023      0.00000
    158       3.6734      0.00000
    159       3.7481      0.00000
    160       3.8149      0.00000
    161       3.8483      0.00000
    162       3.8714      0.00000
    163       3.9507      0.00000
    164       3.9859      0.00000
    165       4.0919      0.00000
    166       4.1530      0.00000
    167       4.2197      0.00000
    168       4.3337      0.00000
    169       4.8229      0.00000
    170       5.2859      0.00000
    171       5.2946      0.00000
    172       5.6476      0.00000
    173       6.0272      0.00000
    174       6.0902      0.00000
    175       6.2603      0.00000
    176       6.3017      0.00000
    177       6.5857      0.00000
    178       6.6007      0.00000
    179       6.7428      0.00000
    180       6.8537      0.00000
    181       6.9322      0.00000
    182       7.0512      0.00000
    183       7.1394      0.00000
    184       7.2968      0.00000
    185       7.4426      0.00000
    186       7.5825      0.00000
    187       7.6228      0.00000
    188       7.8740      0.00000
    189       7.9657      0.00000
    190       7.9956      0.00000
    191       8.1611      0.00000
    192       8.1990      0.00000
    193       8.3397      0.00000
    194       8.4231      0.00000
    195       8.4624      0.00000
    196       8.5271      0.00000
    197       8.6264      0.00000
    198       8.7022      0.00000
    199       8.7837      0.00000
    200       8.9007      0.00000
    201       9.0015      0.00000
    202       9.1224      0.00000
    203       9.1611      0.00000
    204       9.2229      0.00000
    205       9.2469      0.00000
    206       9.2959      0.00000
    207       9.3248      0.00000
    208       9.5356      0.00000
    209       9.6548      0.00000
    210       9.7165      0.00000
    211       9.9644      0.00000
    212      10.0276      0.00000
    213      10.0685      0.00000
    214      10.1012      0.00000
    215      10.1429      0.00000
    216      10.1599      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0175      2.00000
      2     -21.9942      2.00000
      3     -21.9666      2.00000
      4     -21.9529      2.00000
      5     -21.8778      2.00000
      6     -21.8762      2.00000
      7     -21.8421      2.00000
      8     -21.8353      2.00000
      9     -21.8119      2.00000
     10     -21.8010      2.00000
     11     -21.7849      2.00000
     12     -21.7755      2.00000
     13     -20.0348      2.00000
     14     -20.0326      2.00000
     15     -20.0318      2.00000
     16     -20.0138      2.00000
     17     -19.7787      2.00000
     18     -19.7497      2.00000
     19     -19.7005      2.00000
     20     -19.6831      2.00000
     21     -19.6026      2.00000
     22     -19.6014      2.00000
     23     -19.5466      2.00000
     24     -19.5449      2.00000
     25     -19.5056      2.00000
     26     -19.5006      2.00000
     27     -19.4685      2.00000
     28     -19.4634      2.00000
     29     -14.4736      2.00000
     30     -14.4657      2.00000
     31     -14.4646      2.00000
     32     -14.4636      2.00000
     33      -9.8353      2.00000
     34      -9.8053      2.00000
     35      -9.7556      2.00000
     36      -9.7154      2.00000
     37      -9.6389      2.00000
     38      -9.6277      2.00000
     39      -9.5858      2.00000
     40      -9.5592      2.00000
     41      -9.3833      2.00000
     42      -9.2986      2.00000
     43      -9.2661      2.00000
     44      -9.2218      2.00000
     45      -8.7237      2.00000
     46      -8.7063      2.00000
     47      -8.5888      2.00000
     48      -8.5762      2.00000
     49      -8.4108      2.00000
     50      -8.3601      2.00000
     51      -8.3012      2.00000
     52      -8.2695      2.00000
     53      -8.2070      2.00000
     54      -8.1341      2.00000
     55      -8.1042      2.00000
     56      -7.9862      2.00000
     57      -7.5383      2.00000
     58      -7.5193      2.00000
     59      -7.4927      2.00000
     60      -7.4692      2.00000
     61      -7.3983      2.00000
     62      -7.3758      2.00000
     63      -7.3633      2.00000
     64      -7.3447      2.00000
     65      -7.0979      2.00000
     66      -7.0911      2.00000
     67      -7.0783      2.00000
     68      -7.0474      2.00000
     69      -6.7534      2.00000
     70      -6.6894      2.00000
     71      -6.6795      2.00000
     72      -6.6446      2.00000
     73      -6.5745      2.00000
     74      -6.5551      2.00000
     75      -6.4769      2.00000
     76      -6.4299      2.00000
     77      -6.3226      2.00000
     78      -6.3093      2.00000
     79      -6.2455      2.00000
     80      -6.2020      2.00000
     81      -5.9885      2.00000
     82      -5.9267      2.00000
     83      -5.8116      2.00000
     84      -5.7797      2.00000
     85      -5.6420      2.00000
     86      -5.6084      2.00000
     87      -5.5742      2.00000
     88      -5.5400      2.00000
     89      -5.5037      2.00000
     90      -5.4849      2.00000
     91      -5.4174      2.00000
     92      -5.3655      2.00000
     93      -5.2264      2.00000
     94      -5.1647      2.00000
     95      -5.1212      2.00000
     96      -5.1078      2.00000
     97      -4.8892      2.00000
     98      -4.8298      2.00000
     99      -4.7763      2.00000
    100      -4.7387      2.00000
    101      -4.6968      2.00000
    102      -4.6694      2.00000
    103      -4.6251      2.00000
    104      -4.6131      2.00000
    105      -4.5836      2.00000
    106      -4.5140      2.00000
    107      -4.4628      2.00000
    108      -4.4264      2.00000
    109      -4.2661      2.00000
    110      -4.2483      2.00000
    111      -4.2411      2.00000
    112      -4.2166      2.00000
    113      -4.1157      2.00000
    114      -4.0411      2.00000
    115      -4.0112      2.00000
    116      -3.8818      2.00000
    117      -3.3347      2.00000
    118      -3.1310      2.00000
    119      -2.9353      2.00000
    120      -2.8812      2.00000
    121      -2.8046      2.00000
    122      -2.7640      2.00000
    123      -2.6229      2.00000
    124      -2.5356      2.00000
    125      -2.4785      2.00000
    126      -2.4232      2.00000
    127      -2.3661      2.00000
    128      -2.3336      2.00000
    129      -2.2978      2.00000
    130      -2.2727      2.00000
    131      -2.2433      2.00000
    132      -2.2120      2.00000
    133      -2.1742      2.00000
    134      -2.1129      2.00000
    135      -2.0781      2.00000
    136      -2.0485      2.00000
    137      -2.0131      2.00000
    138      -1.9906      2.00000
    139      -1.9611      2.00000
    140      -1.9289      2.00000
    141      -1.8615      2.00000
    142      -1.7997      2.00000
    143      -1.7549      2.00000
    144      -1.7389      2.00000
    145      -1.4808      2.00000
    146      -1.4480      2.00000
    147      -1.3464      2.00000
    148      -1.2882      2.00000
    149      -1.2332      2.00000
    150      -1.1688      2.00000
    151      -1.1338      2.00000
    152      -1.1049      2.00000
    153      -0.9556      2.00081
    154      -0.8907      2.01250
    155      -0.8302      2.05803
    156      -0.7745      2.02667
    157       3.5953      0.00000
    158       3.6404      0.00000
    159       3.7019      0.00000
    160       3.7619      0.00000
    161       3.8255      0.00000
    162       3.8754      0.00000
    163       3.9050      0.00000
    164       3.9480      0.00000
    165       4.1305      0.00000
    166       4.2148      0.00000
    167       4.2625      0.00000
    168       4.3311      0.00000
    169       5.0676      0.00000
    170       5.4340      0.00000
    171       5.5030      0.00000
    172       5.7110      0.00000
    173       5.8449      0.00000
    174       5.9913      0.00000
    175       6.0463      0.00000
    176       6.1635      0.00000
    177       6.3433      0.00000
    178       6.3962      0.00000
    179       6.4582      0.00000
    180       6.6038      0.00000
    181       7.0554      0.00000
    182       7.1055      0.00000
    183       7.2663      0.00000
    184       7.3412      0.00000
    185       7.6652      0.00000
    186       7.7577      0.00000
    187       7.8529      0.00000
    188       7.9509      0.00000
    189       8.0370      0.00000
    190       8.0693      0.00000
    191       8.1421      0.00000
    192       8.2185      0.00000
    193       8.3375      0.00000
    194       8.3668      0.00000
    195       8.4259      0.00000
    196       8.4758      0.00000
    197       8.6136      0.00000
    198       8.6592      0.00000
    199       8.8270      0.00000
    200       8.9410      0.00000
    201       9.0524      0.00000
    202       9.1133      0.00000
    203       9.1685      0.00000
    204       9.2725      0.00000
    205       9.3017      0.00000
    206       9.4110      0.00000
    207       9.5149      0.00000
    208       9.5697      0.00000
    209       9.6611      0.00000
    210       9.7440      0.00000
    211       9.8167      0.00000
    212       9.9007      0.00000
    213       9.9863      0.00000
    214      10.0389      0.00000
    215      10.1099      0.00000
    216      10.1545      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0393      2.00000
      2     -22.0123      2.00000
      3     -21.9334      2.00000
      4     -21.9316      2.00000
      5     -21.9002      2.00000
      6     -21.8935      2.00000
      7     -21.8294      2.00000
      8     -21.8236      2.00000
      9     -21.8065      2.00000
     10     -21.7989      2.00000
     11     -21.7886      2.00000
     12     -21.7736      2.00000
     13     -20.0355      2.00000
     14     -20.0326      2.00000
     15     -20.0318      2.00000
     16     -20.0139      2.00000
     17     -19.8134      2.00000
     18     -19.7787      2.00000
     19     -19.6556      2.00000
     20     -19.6468      2.00000
     21     -19.6376      2.00000
     22     -19.6326      2.00000
     23     -19.5341      2.00000
     24     -19.5308      2.00000
     25     -19.4983      2.00000
     26     -19.4777      2.00000
     27     -19.4727      2.00000
     28     -19.4708      2.00000
     29     -14.4740      2.00000
     30     -14.4668      2.00000
     31     -14.4644      2.00000
     32     -14.4629      2.00000
     33      -9.8455      2.00000
     34      -9.7946      2.00000
     35      -9.7738      2.00000
     36      -9.7059      2.00000
     37      -9.6747      2.00000
     38      -9.6378      2.00000
     39      -9.5742      2.00000
     40      -9.5269      2.00000
     41      -9.4226      2.00000
     42      -9.2916      2.00000
     43      -9.2459      2.00000
     44      -9.2041      2.00000
     45      -8.7092      2.00000
     46      -8.6987      2.00000
     47      -8.5844      2.00000
     48      -8.5761      2.00000
     49      -8.4455      2.00000
     50      -8.4268      2.00000
     51      -8.2632      2.00000
     52      -8.2528      2.00000
     53      -8.2037      2.00000
     54      -8.1781      2.00000
     55      -8.0528      2.00000
     56      -7.9362      2.00000
     57      -7.5540      2.00000
     58      -7.5180      2.00000
     59      -7.4889      2.00000
     60      -7.4616      2.00000
     61      -7.4228      2.00000
     62      -7.3790      2.00000
     63      -7.3590      2.00000
     64      -7.3422      2.00000
     65      -7.1024      2.00000
     66      -7.1000      2.00000
     67      -7.0730      2.00000
     68      -7.0388      2.00000
     69      -6.7319      2.00000
     70      -6.6757      2.00000
     71      -6.6707      2.00000
     72      -6.6225      2.00000
     73      -6.5962      2.00000
     74      -6.5851      2.00000
     75      -6.4897      2.00000
     76      -6.4875      2.00000
     77      -6.3054      2.00000
     78      -6.3011      2.00000
     79      -6.2251      2.00000
     80      -6.2181      2.00000
     81      -6.0021      2.00000
     82      -5.9208      2.00000
     83      -5.7783      2.00000
     84      -5.7520      2.00000
     85      -5.6549      2.00000
     86      -5.5928      2.00000
     87      -5.5804      2.00000
     88      -5.5473      2.00000
     89      -5.5110      2.00000
     90      -5.4606      2.00000
     91      -5.4116      2.00000
     92      -5.3729      2.00000
     93      -5.2156      2.00000
     94      -5.1987      2.00000
     95      -5.1030      2.00000
     96      -5.0983      2.00000
     97      -4.8523      2.00000
     98      -4.8309      2.00000
     99      -4.7713      2.00000
    100      -4.7234      2.00000
    101      -4.6765      2.00000
    102      -4.6628      2.00000
    103      -4.6124      2.00000
    104      -4.5615      2.00000
    105      -4.5480      2.00000
    106      -4.5125      2.00000
    107      -4.4853      2.00000
    108      -4.4493      2.00000
    109      -4.2619      2.00000
    110      -4.2409      2.00000
    111      -4.2063      2.00000
    112      -4.2028      2.00000
    113      -4.1600      2.00000
    114      -4.0606      2.00000
    115      -4.0585      2.00000
    116      -4.0024      2.00000
    117      -3.4913      2.00000
    118      -3.2127      2.00000
    119      -3.0643      2.00000
    120      -2.9920      2.00000
    121      -2.6186      2.00000
    122      -2.6130      2.00000
    123      -2.5437      2.00000
    124      -2.5341      2.00000
    125      -2.4465      2.00000
    126      -2.4226      2.00000
    127      -2.4091      2.00000
    128      -2.3026      2.00000
    129      -2.3020      2.00000
    130      -2.2636      2.00000
    131      -2.2495      2.00000
    132      -2.1936      2.00000
    133      -2.1836      2.00000
    134      -2.1648      2.00000
    135      -2.1169      2.00000
    136      -2.1049      2.00000
    137      -2.0172      2.00000
    138      -2.0166      2.00000
    139      -1.9466      2.00000
    140      -1.9213      2.00000
    141      -1.8354      2.00000
    142      -1.8170      2.00000
    143      -1.7744      2.00000
    144      -1.7221      2.00000
    145      -1.4758      2.00000
    146      -1.4465      2.00000
    147      -1.2739      2.00000
    148      -1.2662      2.00000
    149      -1.1782      2.00000
    150      -1.1453      2.00000
    151      -1.0642      2.00000
    152      -1.0282      2.00001
    153      -1.0063      2.00005
    154      -0.8850      2.01512
    155      -0.8637      2.02855
    156      -0.8225      2.06412
    157       3.5480      0.00000
    158       3.5726      0.00000
    159       3.7214      0.00000
    160       3.7605      0.00000
    161       3.8020      0.00000
    162       3.8604      0.00000
    163       3.9231      0.00000
    164       3.9590      0.00000
    165       4.1970      0.00000
    166       4.2070      0.00000
    167       4.2895      0.00000
    168       4.3675      0.00000
    169       4.9104      0.00000
    170       5.3489      0.00000
    171       5.5831      0.00000
    172       5.7654      0.00000
    173       6.0278      0.00000
    174       6.1442      0.00000
    175       6.1563      0.00000
    176       6.3155      0.00000
    177       6.3353      0.00000
    178       6.4105      0.00000
    179       6.5680      0.00000
    180       6.7062      0.00000
    181       6.9486      0.00000
    182       6.9763      0.00000
    183       7.1229      0.00000
    184       7.1980      0.00000
    185       7.6619      0.00000
    186       7.6804      0.00000
    187       7.8113      0.00000
    188       7.9209      0.00000
    189       7.9320      0.00000
    190       8.0561      0.00000
    191       8.0907      0.00000
    192       8.1276      0.00000
    193       8.2161      0.00000
    194       8.2388      0.00000
    195       8.3879      0.00000
    196       8.4992      0.00000
    197       8.5395      0.00000
    198       8.6641      0.00000
    199       8.8127      0.00000
    200       8.9005      0.00000
    201       8.9017      0.00000
    202       9.0825      0.00000
    203       9.1787      0.00000
    204       9.2032      0.00000
    205       9.2541      0.00000
    206       9.4711      0.00000
    207       9.5587      0.00000
    208       9.6827      0.00000
    209       9.7506      0.00000
    210       9.8066      0.00000
    211       9.8867      0.00000
    212       9.9224      0.00000
    213       9.9911      0.00000
    214      10.0902      0.00000
    215      10.1230      0.00000
    216      10.2179      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0175      2.00000
      2     -21.9942      2.00000
      3     -21.9666      2.00000
      4     -21.9529      2.00000
      5     -21.8783      2.00000
      6     -21.8757      2.00000
      7     -21.8425      2.00000
      8     -21.8349      2.00000
      9     -21.8119      2.00000
     10     -21.8011      2.00000
     11     -21.7851      2.00000
     12     -21.7754      2.00000
     13     -20.0345      2.00000
     14     -20.0328      2.00000
     15     -20.0320      2.00000
     16     -20.0138      2.00000
     17     -19.7786      2.00000
     18     -19.7497      2.00000
     19     -19.7005      2.00000
     20     -19.6830      2.00000
     21     -19.6027      2.00000
     22     -19.6012      2.00000
     23     -19.5470      2.00000
     24     -19.5446      2.00000
     25     -19.5054      2.00000
     26     -19.5007      2.00000
     27     -19.4685      2.00000
     28     -19.4634      2.00000
     29     -14.4736      2.00000
     30     -14.4658      2.00000
     31     -14.4645      2.00000
     32     -14.4637      2.00000
     33      -9.8356      2.00000
     34      -9.8056      2.00000
     35      -9.7555      2.00000
     36      -9.7152      2.00000
     37      -9.6388      2.00000
     38      -9.6266      2.00000
     39      -9.5852      2.00000
     40      -9.5598      2.00000
     41      -9.3851      2.00000
     42      -9.3001      2.00000
     43      -9.2650      2.00000
     44      -9.2205      2.00000
     45      -8.7219      2.00000
     46      -8.7063      2.00000
     47      -8.5916      2.00000
     48      -8.5763      2.00000
     49      -8.4123      2.00000
     50      -8.3549      2.00000
     51      -8.2989      2.00000
     52      -8.2750      2.00000
     53      -8.2092      2.00000
     54      -8.1249      2.00000
     55      -8.1107      2.00000
     56      -7.9858      2.00000
     57      -7.5382      2.00000
     58      -7.5191      2.00000
     59      -7.4927      2.00000
     60      -7.4696      2.00000
     61      -7.3987      2.00000
     62      -7.3757      2.00000
     63      -7.3630      2.00000
     64      -7.3446      2.00000
     65      -7.0991      2.00000
     66      -7.0909      2.00000
     67      -7.0760      2.00000
     68      -7.0487      2.00000
     69      -6.7532      2.00000
     70      -6.6904      2.00000
     71      -6.6776      2.00000
     72      -6.6456      2.00000
     73      -6.5747      2.00000
     74      -6.5545      2.00000
     75      -6.4768      2.00000
     76      -6.4302      2.00000
     77      -6.3225      2.00000
     78      -6.3092      2.00000
     79      -6.2458      2.00000
     80      -6.2018      2.00000
     81      -5.9887      2.00000
     82      -5.9267      2.00000
     83      -5.8117      2.00000
     84      -5.7791      2.00000
     85      -5.6420      2.00000
     86      -5.6097      2.00000
     87      -5.5741      2.00000
     88      -5.5398      2.00000
     89      -5.5036      2.00000
     90      -5.4849      2.00000
     91      -5.4175      2.00000
     92      -5.3653      2.00000
     93      -5.2248      2.00000
     94      -5.1667      2.00000
     95      -5.1218      2.00000
     96      -5.1063      2.00000
     97      -4.8891      2.00000
     98      -4.8299      2.00000
     99      -4.7767      2.00000
    100      -4.7385      2.00000
    101      -4.6968      2.00000
    102      -4.6694      2.00000
    103      -4.6252      2.00000
    104      -4.6131      2.00000
    105      -4.5837      2.00000
    106      -4.5139      2.00000
    107      -4.4627      2.00000
    108      -4.4264      2.00000
    109      -4.2661      2.00000
    110      -4.2484      2.00000
    111      -4.2412      2.00000
    112      -4.2166      2.00000
    113      -4.1157      2.00000
    114      -4.0409      2.00000
    115      -4.0113      2.00000
    116      -3.8819      2.00000
    117      -3.3346      2.00000
    118      -3.1311      2.00000
    119      -2.9357      2.00000
    120      -2.8809      2.00000
    121      -2.8044      2.00000
    122      -2.7642      2.00000
    123      -2.6224      2.00000
    124      -2.5363      2.00000
    125      -2.4779      2.00000
    126      -2.4232      2.00000
    127      -2.3658      2.00000
    128      -2.3335      2.00000
    129      -2.2975      2.00000
    130      -2.2730      2.00000
    131      -2.2433      2.00000
    132      -2.2123      2.00000
    133      -2.1746      2.00000
    134      -2.1128      2.00000
    135      -2.0782      2.00000
    136      -2.0487      2.00000
    137      -2.0132      2.00000
    138      -1.9909      2.00000
    139      -1.9609      2.00000
    140      -1.9284      2.00000
    141      -1.8614      2.00000
    142      -1.7999      2.00000
    143      -1.7553      2.00000
    144      -1.7386      2.00000
    145      -1.4819      2.00000
    146      -1.4468      2.00000
    147      -1.3460      2.00000
    148      -1.2884      2.00000
    149      -1.2336      2.00000
    150      -1.1690      2.00000
    151      -1.1334      2.00000
    152      -1.1047      2.00000
    153      -0.9555      2.00081
    154      -0.8913      2.01225
    155      -0.8302      2.05805
    156      -0.7743      2.02599
    157       3.5952      0.00000
    158       3.6407      0.00000
    159       3.7018      0.00000
    160       3.7617      0.00000
    161       3.8258      0.00000
    162       3.8756      0.00000
    163       3.9047      0.00000
    164       3.9479      0.00000
    165       4.1306      0.00000
    166       4.2151      0.00000
    167       4.2620      0.00000
    168       4.3312      0.00000
    169       5.0678      0.00000
    170       5.4340      0.00000
    171       5.5024      0.00000
    172       5.7113      0.00000
    173       5.8468      0.00000
    174       5.9865      0.00000
    175       6.0458      0.00000
    176       6.1662      0.00000
    177       6.3460      0.00000
    178       6.3952      0.00000
    179       6.4611      0.00000
    180       6.5997      0.00000
    181       7.0560      0.00000
    182       7.1049      0.00000
    183       7.2682      0.00000
    184       7.3397      0.00000
    185       7.6640      0.00000
    186       7.7624      0.00000
    187       7.8501      0.00000
    188       7.9510      0.00000
    189       8.0377      0.00000
    190       8.0691      0.00000
    191       8.1395      0.00000
    192       8.2184      0.00000
    193       8.3340      0.00000
    194       8.3666      0.00000
    195       8.4278      0.00000
    196       8.4793      0.00000
    197       8.6090      0.00000
    198       8.6642      0.00000
    199       8.8273      0.00000
    200       8.9403      0.00000
    201       9.0505      0.00000
    202       9.1137      0.00000
    203       9.1678      0.00000
    204       9.2700      0.00000
    205       9.3042      0.00000
    206       9.4127      0.00000
    207       9.5118      0.00000
    208       9.5718      0.00000
    209       9.6641      0.00000
    210       9.7469      0.00000
    211       9.8160      0.00000
    212       9.9070      0.00000
    213       9.9848      0.00000
    214      10.0342      0.00000
    215      10.1084      0.00000
    216      10.1513      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0174      2.00000
      2     -21.9945      2.00000
      3     -21.9663      2.00000
      4     -21.9532      2.00000
      5     -21.8777      2.00000
      6     -21.8760      2.00000
      7     -21.8424      2.00000
      8     -21.8353      2.00000
      9     -21.8118      2.00000
     10     -21.8010      2.00000
     11     -21.7848      2.00000
     12     -21.7756      2.00000
     13     -20.0345      2.00000
     14     -20.0329      2.00000
     15     -20.0319      2.00000
     16     -20.0138      2.00000
     17     -19.7784      2.00000
     18     -19.7501      2.00000
     19     -19.7000      2.00000
     20     -19.6835      2.00000
     21     -19.6023      2.00000
     22     -19.6012      2.00000
     23     -19.5471      2.00000
     24     -19.5449      2.00000
     25     -19.5060      2.00000
     26     -19.5001      2.00000
     27     -19.4681      2.00000
     28     -19.4638      2.00000
     29     -14.4736      2.00000
     30     -14.4658      2.00000
     31     -14.4645      2.00000
     32     -14.4637      2.00000
     33      -9.8354      2.00000
     34      -9.8059      2.00000
     35      -9.7553      2.00000
     36      -9.7154      2.00000
     37      -9.6379      2.00000
     38      -9.6263      2.00000
     39      -9.5867      2.00000
     40      -9.5593      2.00000
     41      -9.3854      2.00000
     42      -9.2994      2.00000
     43      -9.2659      2.00000
     44      -9.2200      2.00000
     45      -8.7178      2.00000
     46      -8.7111      2.00000
     47      -8.5852      2.00000
     48      -8.5826      2.00000
     49      -8.4097      2.00000
     50      -8.3597      2.00000
     51      -8.2975      2.00000
     52      -8.2740      2.00000
     53      -8.2012      2.00000
     54      -8.1339      2.00000
     55      -8.1120      2.00000
     56      -7.9831      2.00000
     57      -7.5384      2.00000
     58      -7.5194      2.00000
     59      -7.4924      2.00000
     60      -7.4694      2.00000
     61      -7.3987      2.00000
     62      -7.3756      2.00000
     63      -7.3633      2.00000
     64      -7.3447      2.00000
     65      -7.0980      2.00000
     66      -7.0915      2.00000
     67      -7.0759      2.00000
     68      -7.0491      2.00000
     69      -6.7532      2.00000
     70      -6.6885      2.00000
     71      -6.6783      2.00000
     72      -6.6454      2.00000
     73      -6.5746      2.00000
     74      -6.5572      2.00000
     75      -6.4768      2.00000
     76      -6.4298      2.00000
     77      -6.3226      2.00000
     78      -6.3088      2.00000
     79      -6.2452      2.00000
     80      -6.2019      2.00000
     81      -5.9885      2.00000
     82      -5.9270      2.00000
     83      -5.8114      2.00000
     84      -5.7795      2.00000
     85      -5.6421      2.00000
     86      -5.6092      2.00000
     87      -5.5739      2.00000
     88      -5.5395      2.00000
     89      -5.5034      2.00000
     90      -5.4849      2.00000
     91      -5.4168      2.00000
     92      -5.3655      2.00000
     93      -5.2277      2.00000
     94      -5.1669      2.00000
     95      -5.1202      2.00000
     96      -5.1068      2.00000
     97      -4.8882      2.00000
     98      -4.8301      2.00000
     99      -4.7763      2.00000
    100      -4.7386      2.00000
    101      -4.6966      2.00000
    102      -4.6695      2.00000
    103      -4.6254      2.00000
    104      -4.6129      2.00000
    105      -4.5836      2.00000
    106      -4.5139      2.00000
    107      -4.4629      2.00000
    108      -4.4263      2.00000
    109      -4.2660      2.00000
    110      -4.2484      2.00000
    111      -4.2410      2.00000
    112      -4.2166      2.00000
    113      -4.1155      2.00000
    114      -4.0413      2.00000
    115      -4.0117      2.00000
    116      -3.8819      2.00000
    117      -3.3349      2.00000
    118      -3.1309      2.00000
    119      -2.9354      2.00000
    120      -2.8810      2.00000
    121      -2.8043      2.00000
    122      -2.7643      2.00000
    123      -2.6225      2.00000
    124      -2.5357      2.00000
    125      -2.4783      2.00000
    126      -2.4232      2.00000
    127      -2.3658      2.00000
    128      -2.3338      2.00000
    129      -2.2978      2.00000
    130      -2.2731      2.00000
    131      -2.2434      2.00000
    132      -2.2119      2.00000
    133      -2.1744      2.00000
    134      -2.1130      2.00000
    135      -2.0783      2.00000
    136      -2.0480      2.00000
    137      -2.0131      2.00000
    138      -1.9907      2.00000
    139      -1.9612      2.00000
    140      -1.9287      2.00000
    141      -1.8615      2.00000
    142      -1.8002      2.00000
    143      -1.7543      2.00000
    144      -1.7390      2.00000
    145      -1.4818      2.00000
    146      -1.4475      2.00000
    147      -1.3477      2.00000
    148      -1.2865      2.00000
    149      -1.2329      2.00000
    150      -1.1694      2.00000
    151      -1.1333      2.00000
    152      -1.1052      2.00000
    153      -0.9546      2.00085
    154      -0.8918      2.01205
    155      -0.8302      2.05804
    156      -0.7744      2.02656
    157       3.5955      0.00000
    158       3.6406      0.00000
    159       3.7014      0.00000
    160       3.7619      0.00000
    161       3.8257      0.00000
    162       3.8753      0.00000
    163       3.9050      0.00000
    164       3.9480      0.00000
    165       4.1307      0.00000
    166       4.2147      0.00000
    167       4.2625      0.00000
    168       4.3310      0.00000
    169       5.0671      0.00000
    170       5.4346      0.00000
    171       5.5032      0.00000
    172       5.7119      0.00000
    173       5.8454      0.00000
    174       5.9902      0.00000
    175       6.0458      0.00000
    176       6.1612      0.00000
    177       6.3441      0.00000
    178       6.3967      0.00000
    179       6.4601      0.00000
    180       6.6032      0.00000
    181       7.0552      0.00000
    182       7.1058      0.00000
    183       7.2667      0.00000
    184       7.3400      0.00000
    185       7.6609      0.00000
    186       7.7648      0.00000
    187       7.8537      0.00000
    188       7.9512      0.00000
    189       8.0348      0.00000
    190       8.0694      0.00000
    191       8.1403      0.00000
    192       8.2237      0.00000
    193       8.3357      0.00000
    194       8.3654      0.00000
    195       8.4234      0.00000
    196       8.4770      0.00000
    197       8.6042      0.00000
    198       8.6630      0.00000
    199       8.8271      0.00000
    200       8.9442      0.00000
    201       9.0530      0.00000
    202       9.1134      0.00000
    203       9.1686      0.00000
    204       9.2725      0.00000
    205       9.3029      0.00000
    206       9.4125      0.00000
    207       9.5116      0.00000
    208       9.5722      0.00000
    209       9.6615      0.00000
    210       9.7474      0.00000
    211       9.8171      0.00000
    212       9.8999      0.00000
    213       9.9900      0.00000
    214      10.0334      0.00000
    215      10.1082      0.00000
    216      10.1585      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.097  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.556   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.576   0.083   0.000   0.659
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.588   0.084   0.000   0.672
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.579   0.078   0.000   0.657
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.217   2.756   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.646   0.000   3.878
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.946 131.263  39.663 249.872

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.77
    STRESS:  cpu time    7.53: real time    7.53
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3836.62912 -2964.08269 -3818.84364    -0.07626     1.01040    -0.99887
  Hartree  3195.99276  3661.19518  3274.97095    -0.06219     0.47739    -0.57259
  E(xc)   -1437.39721 -1434.99612 -1436.87242     0.00001     0.00047    -0.00032
  Local   -3193.13738 -4500.89303 -3309.54999     0.14916    -1.34855     1.43688
  n-local  -948.35744  -979.43963  -965.24422    -0.00136    -0.01333    -0.00778
  augment   313.70080   319.29605   317.86430    -0.00053    -0.00058     0.00367
  Kinetic  5261.37096  5254.09057  5293.21788    -0.00228    -0.04333     0.11655
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.73711     0.36407     0.73661     0.00655     0.08249    -0.02245
  in kB       1.54550     0.76334     1.54445     0.01373     0.17295    -0.04707
  external pressure =        1.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.909E+02 -.114E+03   -.882E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.200E-02 -.770E-03 -.101E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.141E-03 0.109E-03 0.335E-03
   0.100E+03 0.910E+02 -.114E+03   -.884E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.242E-03 0.288E-03 -.376E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.895E-04 0.258E-03 0.423E-03
   0.833E+02 -.984E+02 -.105E+03   -.122E+03 0.910E+02 0.117E+03   0.392E+02 0.743E+01 -.117E+02   -.815E-04 0.265E-02 0.317E-03
   -.834E+02 0.987E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.254E-03 0.121E-03 0.451E-03
   0.834E+02 0.987E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.571E-03 0.443E-04 -.665E-03
   -.833E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.112E-03 -.122E-03 0.716E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.116E-03 0.108E-03 -.123E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.768E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.197E-03 0.171E-04 0.165E-02
   -.757E+02 0.889E+02 0.126E+03   0.112E+03 -.768E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.733E-04 -.849E-03 -.557E-03
   0.758E+02 -.891E+02 0.126E+03   -.112E+03 0.770E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.160E-02 -.139E-02 0.918E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.860E-04 -.222E-03 -.963E-03
   0.641E+02 0.752E+02 0.128E+03   -.471E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.344E-03 0.385E-03 0.142E-02
   -.641E+02 0.753E+02 0.128E+03   0.471E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.679E-03 -.103E-03 -.815E-03
   0.643E+02 -.753E+02 0.128E+03   -.474E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.266E-02 0.110E-03 0.370E-02
   -.820E+02 -.160E+03 -.489E+01   0.913E+02 0.183E+03 -.286E+02   -.931E+01 -.228E+02 0.335E+02   0.560E-03 0.695E-04 -.680E-04
   0.820E+02 0.160E+03 -.479E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.138E-03 -.762E-04 -.416E-03
   -.820E+02 0.160E+03 -.496E+01   0.913E+02 -.183E+03 -.286E+02   -.931E+01 0.228E+02 0.335E+02   -.518E-03 -.114E-02 0.433E-03
   0.820E+02 -.160E+03 -.478E+01   -.913E+02 0.183E+03 -.288E+02   0.931E+01 -.228E+02 0.335E+02   0.218E-03 0.996E-04 -.410E-03
   0.998E+01 -.161E+03 0.409E+01   -.198E+02 0.185E+03 0.298E+02   0.983E+01 -.245E+02 -.338E+02   0.367E-03 -.963E-04 0.176E-02
   -.996E+01 0.161E+03 0.418E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   0.499E-04 -.129E-03 -.130E-02
   0.993E+01 0.161E+03 0.408E+01   -.198E+02 -.186E+03 0.298E+02   0.983E+01 0.245E+02 -.338E+02   -.376E-04 0.123E-02 0.772E-03
   -.995E+01 -.161E+03 0.419E+01   0.198E+02 0.185E+03 0.297E+02   -.984E+01 -.245E+02 -.339E+02   -.324E-04 0.303E-03 -.120E-02
   -.588E+02 0.812E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   -.439E-03 0.169E-03 -.521E-03
   0.587E+02 -.811E+02 0.410E+02   -.631E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.693E-04 -.229E-03 0.597E-03
   -.587E+02 -.811E+02 0.410E+02   0.631E+02 0.860E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.511E-03 0.486E-03 -.433E-03
   0.588E+02 0.811E+02 0.411E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.116E-03 0.180E-03 0.746E-03
   0.425E+02 0.387E+02 -.921E+02   -.455E+02 -.422E+02 0.984E+02   0.300E+01 0.343E+01 -.637E+01   -.275E-03 -.204E-03 -.492E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.146E-04 0.112E-03 0.644E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.984E+02   0.300E+01 -.343E+01 -.637E+01   0.283E-03 -.339E-03 -.159E-03
   -.425E+02 0.387E+02 -.920E+02   0.455E+02 -.421E+02 0.984E+02   -.300E+01 0.343E+01 -.637E+01   0.183E-03 -.961E-04 0.894E-03
   -.271E+02 0.110E+03 -.472E+01   0.274E+02 -.118E+03 0.458E+01   -.289E+00 0.777E+01 0.151E+00   0.361E-03 0.117E-03 0.536E-03
   0.271E+02 -.110E+03 -.464E+01   -.274E+02 0.118E+03 0.450E+01   0.289E+00 -.777E+01 0.151E+00   -.628E-04 -.982E-04 -.673E-03
   -.271E+02 -.110E+03 -.476E+01   0.274E+02 0.118E+03 0.461E+01   -.289E+00 -.777E+01 0.152E+00   -.169E-03 0.416E-03 0.565E-03
   0.271E+02 0.110E+03 -.464E+01   -.274E+02 -.118E+03 0.449E+01   0.289E+00 0.777E+01 0.151E+00   0.485E-04 0.100E-03 -.595E-03
   -.327E+02 0.361E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.926E-04 0.972E-04 -.125E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.452E-04 -.393E-04 0.226E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.132E-03 0.143E-03 -.465E-04
   0.327E+02 0.361E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.837E-04 0.152E-04 0.355E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.195E-03 -.833E-04 -.953E-04
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.504E+02   -.222E+01 -.247E+01 -.466E+01   0.472E-05 0.364E-05 0.463E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.114E-03 -.930E-04 -.849E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.504E+02   -.222E+01 0.247E+01 -.466E+01   0.751E-04 -.793E-04 0.266E-03
   -.709E+01 0.548E+02 -.755E+00   0.740E+01 -.604E+02 0.657E+00   -.312E+00 0.569E+01 0.946E-01   0.809E-04 -.410E-04 0.168E-03
   0.709E+01 -.548E+02 -.736E+00   -.740E+01 0.604E+02 0.638E+00   0.312E+00 -.569E+01 0.946E-01   -.179E-04 -.176E-04 -.173E-03
   -.709E+01 -.548E+02 -.764E+00   0.740E+01 0.605E+02 0.666E+00   -.312E+00 -.569E+01 0.948E-01   -.567E-04 0.673E-04 0.170E-03
   0.709E+01 0.548E+02 -.735E+00   -.740E+01 -.604E+02 0.637E+00   0.312E+00 0.569E+01 0.946E-01   0.967E-05 0.142E-04 -.143E-03
   -.118E+02 -.282E+02 0.231E+02   0.123E+02 0.342E+02 -.257E+02   -.517E+00 -.601E+01 0.255E+01   -.348E-03 -.683E-03 -.617E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.383E-04 -.826E-05 -.990E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.510E-04 0.257E-04 0.259E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.362E-04 0.616E-04 -.119E-03
   0.352E+01 0.248E+02 0.305E+02   -.277E+01 -.297E+02 -.355E+02   -.748E+00 0.476E+01 0.485E+01   -.415E-03 0.694E-03 -.173E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.993E-05 -.199E-04 -.503E-04
   0.360E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.352E+02   -.728E+00 -.464E+01 0.479E+01   0.409E-04 -.181E-04 0.283E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.421E-04 -.146E-04 -.825E-04
   -.384E+02 0.702E+00 -.191E+02   0.430E+02 -.166E+01 0.234E+02   -.461E+01 0.971E+00 -.452E+01   0.333E-04 -.161E-03 -.247E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.938E-05 -.102E-04 -.108E-03
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.574E-04 0.360E-04 0.186E-03
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.794E-05 0.197E-04 -.224E-03
   0.219E+02 -.366E+02 -.287E+02   -.227E+02 0.427E+02 0.321E+02   0.836E+00 -.615E+01 -.346E+01   -.238E-03 -.338E-03 -.168E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.280E-05 0.515E-04 -.148E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.141E-04 0.635E-04 0.212E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.111E-04 0.482E-04 -.184E-03
   0.156E+02 0.322E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.430E+00 0.528E+01 -.467E+01   -.319E-03 0.443E-04 -.890E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.100E-04 -.638E-04 -.967E-04
   0.157E+02 -.323E+02 -.306E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.225E-04 0.443E-04 0.267E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.330E-04 -.102E-04 -.181E-03
   -.505E+02 0.367E+00 0.458E+02   0.554E+02 0.106E+00 -.485E+02   -.491E+01 -.466E+00 0.314E+01   -.376E-02 -.246E-03 -.130E-01
   0.511E+02 -.347E+00 0.464E+02   -.561E+02 -.113E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.174E-03 -.774E-04 -.631E-03
   -.511E+02 -.347E+00 0.463E+02   0.561E+02 -.113E+00 -.492E+02   -.495E+01 0.466E+00 0.294E+01   0.134E-03 0.888E-04 0.470E-03
   0.511E+02 0.347E+00 0.464E+02   -.561E+02 0.113E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.160E-03 0.129E-03 -.816E-03
   0.139E+03 0.200E+02 0.366E+01   -.167E+03 -.250E+02 -.192E+02   0.275E+02 0.496E+01 0.155E+02   -.156E-02 -.461E-03 -.122E-02
   -.140E+03 -.201E+02 0.411E+01   0.168E+03 0.251E+02 -.197E+02   -.275E+02 -.497E+01 0.156E+02   0.265E-03 -.571E-04 -.618E-03
   0.140E+03 -.201E+02 0.400E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.367E-04 0.153E-03 0.838E-03
   -.140E+03 0.201E+02 0.407E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.778E-04 0.783E-04 -.735E-03
   -.310E+02 0.555E+01 -.109E+01   0.304E+02 -.570E+01 0.978E+00   0.643E+00 0.146E+00 0.114E+00   0.976E-03 -.123E-03 -.268E-02
   0.311E+02 -.554E+01 -.105E+01   -.304E+02 0.570E+01 0.934E+00   -.651E+00 -.149E+00 0.114E+00   -.631E-04 -.265E-03 0.273E-02
   -.310E+02 -.555E+01 -.107E+01   0.303E+02 0.570E+01 0.961E+00   0.637E+00 -.149E+00 0.111E+00   -.129E-03 -.162E-03 -.149E-02
   0.310E+02 0.555E+01 -.106E+01   -.303E+02 -.570E+01 0.936E+00   -.641E+00 0.148E+00 0.115E+00   0.417E-03 0.843E-03 0.166E-02
 -----------------------------------------------------------------------------------------------
   -.218E-01 -.118E-01 -.870E+02   -.181E-12 -.314E-12 0.888E-13   0.254E-01 0.124E-01 0.869E+02   -.301E-02 0.115E-02 -.118E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.006410      0.002753      0.002024
      5.85174      4.41008      7.77832         0.008234     -0.001053      0.003029
      7.23227      0.58482      2.05292        -0.008630     -0.000393      0.002572
      1.49040      7.06570      7.77832         0.008460      0.000857      0.002237
      1.17849      1.78907      2.03720         0.001975     -0.000686     -0.002293
      7.54419      5.86146      7.76259         0.002051     -0.006513      0.002733
      5.53982      2.03619      2.03720        -0.002005     -0.006529      0.002916
      3.18285      5.61433      7.76259         0.002236      0.006042      0.001735
      3.88750      5.58035      0.47905        -0.001399      0.001135     -0.001747
      4.83517      2.07017      6.20445         0.000655     -0.001094     -0.000968
      8.24884      5.89543      0.47905        -0.001328     -0.001393     -0.001075
      0.47384      1.75509      6.20445         0.005840      0.002411      0.000406
      2.19921      7.04183      0.44383         0.003258     -0.000802     -0.001232
      6.52346      0.60869      6.16923        -0.003054      0.000398     -0.000751
      6.56055      4.43396      0.44383         0.002922      0.000179     -0.000569
      2.16213      3.21657      6.16923        -0.008729      0.006266     -0.013843
      4.95944      4.93485      3.06032         0.001613     -0.004334     -0.005491
      3.76324      2.71567      8.78572        -0.002301      0.004277     -0.007129
      0.59810      6.54093      3.06032         0.001961      0.009709     -0.002577
      8.12457      1.10959      8.78572        -0.001933     -0.004299     -0.006363
      4.40000      4.87738      5.22096        -0.000493     -0.006111      0.002732
      4.32268      2.77314     10.94636         0.000043      0.006361      0.001947
      0.03866      6.59841      5.22096         0.000490      0.005912      0.004231
      8.68401      1.05212     10.94636        -0.000013     -0.006431      0.001328
      2.37244      2.12406      1.73943         0.011479     -0.020303     -0.014947
      6.35023      5.52646      7.46483        -0.014431      0.016299     -0.013625
      6.73378      1.70120      1.73943         0.014611      0.016360     -0.013754
      1.98889      5.94933      7.46483        -0.014541     -0.016052     -0.013945
      2.81168      6.04831      0.95156        -0.005920     -0.006950      0.013448
      5.91099      1.60222      6.67695         0.005454      0.007255      0.012900
      7.17302      5.42748      0.95156        -0.005392      0.007486      0.013363
      1.54966      2.22304      6.67695        -0.001723     -0.011995      0.011857
      4.70718      4.30298      4.13649        -0.000188      0.013849      0.004529
      4.01549      3.34754      9.86189         0.000994     -0.014282      0.005988
      0.34584      7.17281      4.13649        -0.000369     -0.013024      0.001891
      8.37683      0.47772      9.86189         0.000848      0.014521      0.005576
      2.98832      1.39735      1.17067        -0.000259      0.002337      0.000722
      5.73435      6.25318      6.89606         0.000952     -0.002179      0.001026
      7.34966      2.42791      1.17067        -0.000960     -0.002273      0.001057
      1.37301      5.22261      6.89606         0.000744      0.002303      0.000983
      2.37727      5.57205      1.85315         0.000353      0.001211     -0.000648
      6.34540      2.07847      7.57855        -0.000287     -0.001119     -0.000494
      6.73861      5.90374      1.85315         0.000314     -0.001184     -0.000533
      1.98406      1.74679      7.57855         0.000339      0.002056     -0.001018
      4.76269      3.19589      4.11436        -0.000206      0.001137     -0.001302
      3.95998      4.45464      9.83976         0.000179     -0.000992     -0.001269
      0.40136      0.62937      4.11436        -0.000623     -0.000832     -0.000926
      8.32132      7.02115      9.83976         0.000161      0.000918     -0.001290
      0.71609      4.85159      3.46300         0.000688      0.068726     -0.066032
      8.00658      2.79893      9.18840         0.000708     -0.002485      0.001421
      5.07743      6.62420      3.46300        -0.000758     -0.002540      0.001348
      3.64524      1.02633      9.18840         0.000784      0.002289      0.001463
      0.74117      3.15247      3.13074         0.000172     -0.089736     -0.128919
      7.98150      4.49805      8.85614         0.002758     -0.007484      0.007793
      5.10251      0.67279      3.13074        -0.002863     -0.007562      0.007828
      3.62016      6.97773      8.85614         0.002810      0.007528      0.007804
      1.38574      3.72703      4.60455        -0.085356      0.017466     -0.132259
      7.33694      3.92350     10.32994         0.002712     -0.002726     -0.006960
      5.74708      0.09823      4.60455        -0.002723     -0.002706     -0.007046
      2.97560      7.55229     10.32994         0.002639      0.002653     -0.006809
      7.95018      4.68042      4.99747         0.024696     -0.002046     -0.012886
      0.77249      2.97011     10.72287        -0.003607      0.003765     -0.001505
      3.58884      6.79537      4.99747         0.003662      0.003832     -0.001599
      5.13383      0.85515     10.72287        -0.003616     -0.003862     -0.001594
      8.13240      3.03149      5.17369         0.024536      0.008411     -0.014087
      0.59027      4.61903     10.89909         0.000691     -0.006756     -0.003865
      3.77106      0.79377      5.17369        -0.000538     -0.006906     -0.003932
      4.95161      6.85675     10.89909         0.000611      0.006733     -0.003870
      0.63090      3.88174      3.87487         0.026523      0.007365      0.434147
      8.09177      3.76879      9.60776        -0.009191      0.005290     -0.001346
      4.99224      7.59405      3.88237         0.009271      0.005401     -0.001517
      3.73043      0.05648      9.60776        -0.009257     -0.005313     -0.001261
      8.04581      3.79255      4.47702         0.006695     -0.005634     -0.065400
      0.67686      3.85797     10.20242         0.010496      0.004073      0.003552
      3.68447      0.03271      4.47702        -0.010566      0.004147      0.003740
      5.03820      7.61781     10.20242         0.010616     -0.004148      0.003062
      4.72373      3.82033      1.26521         0.000216      0.000421     -0.001260
      3.99894      3.83020      6.99060         0.001528      0.000300     -0.001269
      0.36239      0.00493      1.26521         0.001632      0.000365     -0.000421
      8.36028      7.64559      6.99060        -0.000946     -0.000066     -0.001759
 -----------------------------------------------------------------------------------
    total drift:                                0.000545      0.001733     -0.156244


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62031401 eV

  energy  without entropy=     -482.63758285  energy(sigma->0) =     -482.62607029

 d Force = 0.1890497E-04[-0.651E-02, 0.655E-02]  d Energy = 0.4909428E-04-0.302E-04
 d Force = 0.7392748E+00[ 0.727E+00, 0.751E+00]  d Ewald  = 0.7392960E+00-0.212E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  60/ 66
  Displacement:        2/  2
  Total:             120/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.01
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.89: real time    0.89
     LOOP+:  cpu time   40.40: real time   42.34


----------------------------------------- Iteration  122(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.77: real time    4.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.87: real time    4.87

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.8067256E-03  (-0.4546370E-01)
 number of electron     312.0020685 magnetization 
 augmentation part       51.5890115 magnetization 

 Broyden mixing:
  rms(total) = 0.16856E-01    rms(broyden)= 0.16796E-01
  rms(prec ) = 0.19013E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10617.84260117
  -Hartree energ DENC   =    -10133.42266632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35098206
  PAW double counting   =     28140.71900225   -28901.85921545
  entropy T*S    EENTRO =         0.01733930
  eigenvalues    EBANDS =     -2544.97316002
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62112089 eV

  energy without entropy =     -482.63846018  energy(sigma->0) =     -482.62690065


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  122(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.41: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.49: real time    5.50

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) : 0.8333236E-04  (-0.3551220E-03)
 number of electron     312.0020686 magnetization 
 augmentation part       51.5885674 magnetization 

 Broyden mixing:
  rms(total) = 0.86256E-02    rms(broyden)= 0.86186E-02
  rms(prec ) = 0.95757E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5709
  1.5709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10617.84260117
  -Hartree energ DENC   =    -10133.57956581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.35953065
  PAW double counting   =     28143.33482171   -28904.47726890
  entropy T*S    EENTRO =         0.01751283
  eigenvalues    EBANDS =     -2544.82266534
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62103756 eV

  energy without entropy =     -482.63855038  energy(sigma->0) =     -482.62687516


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  122(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.34: real time    5.34
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.42: real time    5.43

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) : 0.5409239E-04  (-0.4226271E-04)
 number of electron     312.0020686 magnetization 
 augmentation part       51.5884672 magnetization 

 Broyden mixing:
  rms(total) = 0.34713E-02    rms(broyden)= 0.34686E-02
  rms(prec ) = 0.37170E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4329
  1.0923  1.7734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10617.84260117
  -Hartree energ DENC   =    -10133.62957157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.36223852
  PAW double counting   =     28145.31256451   -28906.45310809
  entropy T*S    EENTRO =         0.01758011
  eigenvalues    EBANDS =     -2544.77728425
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62098346 eV

  energy without entropy =     -482.63856358  energy(sigma->0) =     -482.62684350


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  122(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.41: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.49: real time    5.52

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.3400278E-06  (-0.5416471E-05)
 number of electron     312.0020686 magnetization 
 augmentation part       51.5885297 magnetization 

 Broyden mixing:
  rms(total) = 0.18536E-02    rms(broyden)= 0.18532E-02
  rms(prec ) = 0.19189E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6001
  2.3206  1.2399  1.2399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10617.84260117
  -Hartree energ DENC   =    -10133.60135093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.36097401
  PAW double counting   =     28146.22994798   -28907.37160940
  entropy T*S    EENTRO =         0.01754872
  eigenvalues    EBANDS =     -2544.80309147
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62098380 eV

  energy without entropy =     -482.63853253  energy(sigma->0) =     -482.62683338


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  122(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.49: real time    5.49
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.52: real time    5.54

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.8915617E-06  (-0.8413454E-06)
 number of electron     312.0020686 magnetization 
 augmentation part       51.5885297 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10617.84260117
  -Hartree energ DENC   =    -10133.59980437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.36100750
  PAW double counting   =     28146.98510891   -28908.12902082
  entropy T*S    EENTRO =         0.01753978
  eigenvalues    EBANDS =     -2544.80241300
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62098469 eV

  energy without entropy =     -482.63852447  energy(sigma->0) =     -482.62683129


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8685
   2-  1s   -505.8705
   3-  1s   -505.8691
   4-  1s   -505.8698
   5-  1s   -506.0265
   6-  1s   -506.0280
   7-  1s   -506.0270
   8-  1s   -506.0276
   9-  1s   -506.0321
  10-  1s   -506.0330
  11-  1s   -506.0325
  12-  1s   -506.0302
  13-  1s   -506.1470
  14-  1s   -506.1479
  15-  1s   -506.1475
  16-  1s   -506.1461
  17-  1s   -505.9748
  18-  1s   -505.9746
  19-  1s   -505.9743
  20-  1s   -505.9749
  21-  1s   -505.9168
  22-  1s   -505.9170
  23-  1s   -505.9153
  24-  1s   -505.9174
  25-  1s   -267.2571
  26-  1s   -267.2584
  27-  1s   -267.2573
  28-  1s   -267.2576
  29-  1s   -267.3743
  30-  1s   -267.3751
  31-  1s   -267.3746
  32-  1s   -267.3724
  33-  1s   -267.2757
  34-  1s   -267.2757
  35-  1s   -267.2747
  36-  1s   -267.2760
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3143
  70-  1s   -378.3151
  71-  1s   -378.3148
  72-  1s   -378.3148
  73-  1s   -376.5894
  74-  1s   -376.6149
  75-  1s   -376.6145
  76-  1s   -376.6145
  77-  1s  -9518.5435  2s  -1151.9876  2p   -997.6378  3s   -123.5720  3p    -77.7694
     
  78-  1s  -9518.5451  2s  -1151.9891  2p   -997.6394  3s   -123.5732  3p    -77.7705
     
  79-  1s  -9518.5436  2s  -1151.9877  2p   -997.6380  3s   -123.5721  3p    -77.7695
     
  80-  1s  -9518.5449  2s  -1151.9889  2p   -997.6392  3s   -123.5729  3p    -77.7703
     

 E-fermi :  -0.6830     XC(G=0):  -8.6682     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0699      2.00000
      2     -22.0262      2.00000
      3     -21.9420      2.00000
      4     -21.9400      2.00000
      5     -21.8687      2.00000
      6     -21.8679      2.00000
      7     -21.8356      2.00000
      8     -21.8236      2.00000
      9     -21.8090      2.00000
     10     -21.7904      2.00000
     11     -21.7846      2.00000
     12     -21.7677      2.00000
     13     -20.0822      2.00000
     14     -20.0396      2.00000
     15     -20.0337      2.00000
     16     -20.0319      2.00000
     17     -19.8465      2.00000
     18     -19.7953      2.00000
     19     -19.6587      2.00000
     20     -19.6543      2.00000
     21     -19.5997      2.00000
     22     -19.5814      2.00000
     23     -19.5566      2.00000
     24     -19.5430      2.00000
     25     -19.5188      2.00000
     26     -19.4688      2.00000
     27     -19.4677      2.00000
     28     -19.4654      2.00000
     29     -14.4694      2.00000
     30     -14.4661      2.00000
     31     -14.4618      2.00000
     32     -14.4440      2.00000
     33      -9.9383      2.00000
     34      -9.8839      2.00000
     35      -9.8650      2.00000
     36      -9.8068      2.00000
     37      -9.7424      2.00000
     38      -9.6720      2.00000
     39      -9.5974      2.00000
     40      -9.5922      2.00000
     41      -9.2708      2.00000
     42      -9.1527      2.00000
     43      -9.1306      2.00000
     44      -9.0401      2.00000
     45      -8.6053      2.00000
     46      -8.5982      2.00000
     47      -8.5936      2.00000
     48      -8.5735      2.00000
     49      -8.5241      2.00000
     50      -8.5233      2.00000
     51      -8.2660      2.00000
     52      -8.2483      2.00000
     53      -8.2346      2.00000
     54      -8.2267      2.00000
     55      -7.8161      2.00000
     56      -7.6470      2.00000
     57      -7.6284      2.00000
     58      -7.6096      2.00000
     59      -7.5395      2.00000
     60      -7.4463      2.00000
     61      -7.4311      2.00000
     62      -7.4220      2.00000
     63      -7.3528      2.00000
     64      -7.3371      2.00000
     65      -7.1675      2.00000
     66      -7.1429      2.00000
     67      -7.1324      2.00000
     68      -7.0533      2.00000
     69      -6.8071      2.00000
     70      -6.7703      2.00000
     71      -6.7401      2.00000
     72      -6.7290      2.00000
     73      -6.6538      2.00000
     74      -6.5497      2.00000
     75      -6.4862      2.00000
     76      -6.3976      2.00000
     77      -6.2662      2.00000
     78      -6.2073      2.00000
     79      -6.1107      2.00000
     80      -6.0833      2.00000
     81      -6.0540      2.00000
     82      -5.9081      2.00000
     83      -5.7577      2.00000
     84      -5.7152      2.00000
     85      -5.6807      2.00000
     86      -5.5973      2.00000
     87      -5.5753      2.00000
     88      -5.5554      2.00000
     89      -5.4955      2.00000
     90      -5.4480      2.00000
     91      -5.4181      2.00000
     92      -5.4028      2.00000
     93      -5.3009      2.00000
     94      -5.2316      2.00000
     95      -5.1426      2.00000
     96      -5.0644      2.00000
     97      -4.9870      2.00000
     98      -4.9595      2.00000
     99      -4.8245      2.00000
    100      -4.7705      2.00000
    101      -4.7555      2.00000
    102      -4.6339      2.00000
    103      -4.5859      2.00000
    104      -4.5695      2.00000
    105      -4.5189      2.00000
    106      -4.4827      2.00000
    107      -4.4401      2.00000
    108      -4.4199      2.00000
    109      -4.2613      2.00000
    110      -4.2438      2.00000
    111      -4.2041      2.00000
    112      -4.1352      2.00000
    113      -4.0991      2.00000
    114      -3.8965      2.00000
    115      -3.7728      2.00000
    116      -3.7679      2.00000
    117      -3.7470      2.00000
    118      -3.3500      2.00000
    119      -2.9822      2.00000
    120      -2.8447      2.00000
    121      -2.8107      2.00000
    122      -2.7220      2.00000
    123      -2.6721      2.00000
    124      -2.6626      2.00000
    125      -2.5900      2.00000
    126      -2.5056      2.00000
    127      -2.4769      2.00000
    128      -2.4443      2.00000
    129      -2.3616      2.00000
    130      -2.3132      2.00000
    131      -2.2926      2.00000
    132      -2.2897      2.00000
    133      -2.2029      2.00000
    134      -2.1684      2.00000
    135      -2.1080      2.00000
    136      -2.0876      2.00000
    137      -2.0763      2.00000
    138      -2.0562      2.00000
    139      -1.8705      2.00000
    140      -1.8649      2.00000
    141      -1.8267      2.00000
    142      -1.6531      2.00000
    143      -1.6415      2.00000
    144      -1.6308      2.00000
    145      -1.3517      2.00000
    146      -1.3066      2.00000
    147      -1.3048      2.00000
    148      -1.2427      2.00000
    149      -1.2378      2.00000
    150      -1.2085      2.00000
    151      -1.1610      2.00000
    152      -1.0534      2.00000
    153      -1.0197      2.00002
    154      -0.8159      2.06800
    155      -0.7467      1.87195
    156      -0.6960      1.21881
    157       3.5926      0.00000
    158       3.6315      0.00000
    159       3.6913      0.00000
    160       3.7626      0.00000
    161       3.7821      0.00000
    162       3.8887      0.00000
    163       4.0243      0.00000
    164       4.0731      0.00000
    165       4.1127      0.00000
    166       4.1256      0.00000
    167       4.2114      0.00000
    168       4.3915      0.00000
    169       4.6192      0.00000
    170       5.1042      0.00000
    171       5.7062      0.00000
    172       5.8653      0.00000
    173       6.0753      0.00000
    174       6.1402      0.00000
    175       6.3228      0.00000
    176       6.4028      0.00000
    177       6.5804      0.00000
    178       6.5993      0.00000
    179       6.7143      0.00000
    180       6.7665      0.00000
    181       6.8756      0.00000
    182       7.1192      0.00000
    183       7.1317      0.00000
    184       7.4156      0.00000
    185       7.4720      0.00000
    186       7.6086      0.00000
    187       7.7331      0.00000
    188       7.7436      0.00000
    189       7.8712      0.00000
    190       7.9205      0.00000
    191       8.0155      0.00000
    192       8.2315      0.00000
    193       8.2335      0.00000
    194       8.2705      0.00000
    195       8.3183      0.00000
    196       8.4371      0.00000
    197       8.5690      0.00000
    198       8.7163      0.00000
    199       8.7392      0.00000
    200       8.7811      0.00000
    201       8.9257      0.00000
    202       9.0885      0.00000
    203       9.2594      0.00000
    204       9.2758      0.00000
    205       9.2795      0.00000
    206       9.3783      0.00000
    207       9.4434      0.00000
    208       9.5949      0.00000
    209       9.7436      0.00000
    210       9.7474      0.00000
    211       9.7599      0.00000
    212       9.9053      0.00000
    213       9.9963      0.00000
    214      10.1736      0.00000
    215      10.1787      0.00000
    216      10.1928      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0436      2.00000
      2     -22.0050      2.00000
      3     -21.9832      2.00000
      4     -21.9606      2.00000
      5     -21.8564      2.00000
      6     -21.8541      2.00000
      7     -21.8364      2.00000
      8     -21.8300      2.00000
      9     -21.8074      2.00000
     10     -21.8001      2.00000
     11     -21.7819      2.00000
     12     -21.7720      2.00000
     13     -20.0820      2.00000
     14     -20.0376      2.00000
     15     -20.0343      2.00000
     16     -20.0329      2.00000
     17     -19.8044      2.00000
     18     -19.7604      2.00000
     19     -19.7132      2.00000
     20     -19.6911      2.00000
     21     -19.5787      2.00000
     22     -19.5610      2.00000
     23     -19.5505      2.00000
     24     -19.5424      2.00000
     25     -19.5157      2.00000
     26     -19.4892      2.00000
     27     -19.4737      2.00000
     28     -19.4722      2.00000
     29     -14.4674      2.00000
     30     -14.4654      2.00000
     31     -14.4635      2.00000
     32     -14.4444      2.00000
     33      -9.9222      2.00000
     34      -9.8923      2.00000
     35      -9.8395      2.00000
     36      -9.8112      2.00000
     37      -9.7198      2.00000
     38      -9.6576      2.00000
     39      -9.6432      2.00000
     40      -9.6185      2.00000
     41      -9.2398      2.00000
     42      -9.1820      2.00000
     43      -9.0579      2.00000
     44      -9.0256      2.00000
     45      -8.6163      2.00000
     46      -8.6061      2.00000
     47      -8.5915      2.00000
     48      -8.5804      2.00000
     49      -8.4787      2.00000
     50      -8.4189      2.00000
     51      -8.3031      2.00000
     52      -8.2616      2.00000
     53      -8.2452      2.00000
     54      -8.1938      2.00000
     55      -8.1131      2.00000
     56      -7.9651      2.00000
     57      -7.5938      2.00000
     58      -7.5301      2.00000
     59      -7.4528      2.00000
     60      -7.4210      2.00000
     61      -7.4188      2.00000
     62      -7.3920      2.00000
     63      -7.3886      2.00000
     64      -7.3555      2.00000
     65      -7.1589      2.00000
     66      -7.1331      2.00000
     67      -7.0852      2.00000
     68      -7.0632      2.00000
     69      -6.7840      2.00000
     70      -6.7304      2.00000
     71      -6.6844      2.00000
     72      -6.6366      2.00000
     73      -6.5889      2.00000
     74      -6.5633      2.00000
     75      -6.4225      2.00000
     76      -6.3959      2.00000
     77      -6.3063      2.00000
     78      -6.2471      2.00000
     79      -6.2129      2.00000
     80      -6.1391      2.00000
     81      -5.9833      2.00000
     82      -5.8491      2.00000
     83      -5.8430      2.00000
     84      -5.7271      2.00000
     85      -5.6895      2.00000
     86      -5.6147      2.00000
     87      -5.5816      2.00000
     88      -5.5562      2.00000
     89      -5.5084      2.00000
     90      -5.4914      2.00000
     91      -5.4285      2.00000
     92      -5.4173      2.00000
     93      -5.1943      2.00000
     94      -5.1596      2.00000
     95      -5.1472      2.00000
     96      -5.0735      2.00000
     97      -4.8654      2.00000
     98      -4.8119      2.00000
     99      -4.7857      2.00000
    100      -4.6907      2.00000
    101      -4.6800      2.00000
    102      -4.6272      2.00000
    103      -4.6246      2.00000
    104      -4.5692      2.00000
    105      -4.5658      2.00000
    106      -4.5124      2.00000
    107      -4.4956      2.00000
    108      -4.4382      2.00000
    109      -4.2513      2.00000
    110      -4.2296      2.00000
    111      -4.1601      2.00000
    112      -4.1437      2.00000
    113      -4.1033      2.00000
    114      -4.0451      2.00000
    115      -4.0242      2.00000
    116      -3.9789      2.00000
    117      -3.6308      2.00000
    118      -3.2888      2.00000
    119      -3.2719      2.00000
    120      -3.1072      2.00000
    121      -2.6444      2.00000
    122      -2.6422      2.00000
    123      -2.5926      2.00000
    124      -2.5398      2.00000
    125      -2.4783      2.00000
    126      -2.4322      2.00000
    127      -2.4002      2.00000
    128      -2.3960      2.00000
    129      -2.3097      2.00000
    130      -2.2705      2.00000
    131      -2.2415      2.00000
    132      -2.2008      2.00000
    133      -2.1939      2.00000
    134      -2.1645      2.00000
    135      -2.1446      2.00000
    136      -2.1201      2.00000
    137      -2.0772      2.00000
    138      -2.0134      2.00000
    139      -1.9755      2.00000
    140      -1.8605      2.00000
    141      -1.8551      2.00000
    142      -1.7263      2.00000
    143      -1.6659      2.00000
    144      -1.6594      2.00000
    145      -1.3622      2.00000
    146      -1.2932      2.00000
    147      -1.2821      2.00000
    148      -1.2701      2.00000
    149      -1.1881      2.00000
    150      -1.1739      2.00000
    151      -1.0856      2.00000
    152      -1.0399      2.00001
    153      -0.9886      2.00014
    154      -0.9047      2.00746
    155      -0.8495      2.04013
    156      -0.8193      2.06607
    157       3.6024      0.00000
    158       3.6731      0.00000
    159       3.7485      0.00000
    160       3.8149      0.00000
    161       3.8477      0.00000
    162       3.8712      0.00000
    163       3.9508      0.00000
    164       3.9860      0.00000
    165       4.0915      0.00000
    166       4.1525      0.00000
    167       4.2193      0.00000
    168       4.3332      0.00000
    169       4.8234      0.00000
    170       5.2888      0.00000
    171       5.2966      0.00000
    172       5.6518      0.00000
    173       6.0311      0.00000
    174       6.0954      0.00000
    175       6.2682      0.00000
    176       6.3081      0.00000
    177       6.5863      0.00000
    178       6.6047      0.00000
    179       6.7468      0.00000
    180       6.8538      0.00000
    181       6.9322      0.00000
    182       7.0525      0.00000
    183       7.1474      0.00000
    184       7.2977      0.00000
    185       7.4494      0.00000
    186       7.5884      0.00000
    187       7.6281      0.00000
    188       7.8730      0.00000
    189       7.9705      0.00000
    190       7.9963      0.00000
    191       8.1647      0.00000
    192       8.2014      0.00000
    193       8.3459      0.00000
    194       8.4223      0.00000
    195       8.4666      0.00000
    196       8.5344      0.00000
    197       8.6381      0.00000
    198       8.7072      0.00000
    199       8.7945      0.00000
    200       8.9054      0.00000
    201       9.0028      0.00000
    202       9.1256      0.00000
    203       9.1641      0.00000
    204       9.2256      0.00000
    205       9.2471      0.00000
    206       9.2983      0.00000
    207       9.3242      0.00000
    208       9.5389      0.00000
    209       9.6522      0.00000
    210       9.7175      0.00000
    211       9.9640      0.00000
    212      10.0219      0.00000
    213      10.0673      0.00000
    214      10.1004      0.00000
    215      10.1425      0.00000
    216      10.1591      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0392      2.00000
      2     -22.0120      2.00000
      3     -21.9329      2.00000
      4     -21.9313      2.00000
      5     -21.9009      2.00000
      6     -21.8939      2.00000
      7     -21.8300      2.00000
      8     -21.8244      2.00000
      9     -21.8074      2.00000
     10     -21.7995      2.00000
     11     -21.7892      2.00000
     12     -21.7744      2.00000
     13     -20.0808      2.00000
     14     -20.0360      2.00000
     15     -20.0327      2.00000
     16     -20.0323      2.00000
     17     -19.8135      2.00000
     18     -19.7784      2.00000
     19     -19.6557      2.00000
     20     -19.6465      2.00000
     21     -19.6378      2.00000
     22     -19.6330      2.00000
     23     -19.5350      2.00000
     24     -19.5314      2.00000
     25     -19.4993      2.00000
     26     -19.4785      2.00000
     27     -19.4735      2.00000
     28     -19.4715      2.00000
     29     -14.4673      2.00000
     30     -14.4654      2.00000
     31     -14.4634      2.00000
     32     -14.4443      2.00000
     33      -9.8465      2.00000
     34      -9.7954      2.00000
     35      -9.7746      2.00000
     36      -9.7066      2.00000
     37      -9.6748      2.00000
     38      -9.6398      2.00000
     39      -9.5747      2.00000
     40      -9.5270      2.00000
     41      -9.4229      2.00000
     42      -9.2932      2.00000
     43      -9.2453      2.00000
     44      -9.2052      2.00000
     45      -8.7104      2.00000
     46      -8.6994      2.00000
     47      -8.5822      2.00000
     48      -8.5764      2.00000
     49      -8.4466      2.00000
     50      -8.4305      2.00000
     51      -8.2695      2.00000
     52      -8.2594      2.00000
     53      -8.2136      2.00000
     54      -8.1866      2.00000
     55      -8.0563      2.00000
     56      -7.9390      2.00000
     57      -7.5546      2.00000
     58      -7.5198      2.00000
     59      -7.4910      2.00000
     60      -7.4650      2.00000
     61      -7.4243      2.00000
     62      -7.3801      2.00000
     63      -7.3600      2.00000
     64      -7.3440      2.00000
     65      -7.1182      2.00000
     66      -7.1017      2.00000
     67      -7.0808      2.00000
     68      -7.0405      2.00000
     69      -6.7315      2.00000
     70      -6.6754      2.00000
     71      -6.6711      2.00000
     72      -6.6218      2.00000
     73      -6.5959      2.00000
     74      -6.5838      2.00000
     75      -6.4890      2.00000
     76      -6.4874      2.00000
     77      -6.3053      2.00000
     78      -6.3007      2.00000
     79      -6.2254      2.00000
     80      -6.2189      2.00000
     81      -6.0025      2.00000
     82      -5.9200      2.00000
     83      -5.7783      2.00000
     84      -5.7506      2.00000
     85      -5.6537      2.00000
     86      -5.5924      2.00000
     87      -5.5798      2.00000
     88      -5.5473      2.00000
     89      -5.5109      2.00000
     90      -5.4600      2.00000
     91      -5.4115      2.00000
     92      -5.3733      2.00000
     93      -5.2112      2.00000
     94      -5.1939      2.00000
     95      -5.0996      2.00000
     96      -5.0955      2.00000
     97      -4.8525      2.00000
     98      -4.8306      2.00000
     99      -4.7716      2.00000
    100      -4.7241      2.00000
    101      -4.6768      2.00000
    102      -4.6635      2.00000
    103      -4.6129      2.00000
    104      -4.5621      2.00000
    105      -4.5487      2.00000
    106      -4.5131      2.00000
    107      -4.4859      2.00000
    108      -4.4498      2.00000
    109      -4.2625      2.00000
    110      -4.2411      2.00000
    111      -4.2065      2.00000
    112      -4.2031      2.00000
    113      -4.1604      2.00000
    114      -4.0609      2.00000
    115      -4.0589      2.00000
    116      -4.0028      2.00000
    117      -3.4907      2.00000
    118      -3.2130      2.00000
    119      -3.0637      2.00000
    120      -2.9920      2.00000
    121      -2.6188      2.00000
    122      -2.6130      2.00000
    123      -2.5436      2.00000
    124      -2.5342      2.00000
    125      -2.4468      2.00000
    126      -2.4231      2.00000
    127      -2.4095      2.00000
    128      -2.3026      2.00000
    129      -2.3023      2.00000
    130      -2.2640      2.00000
    131      -2.2498      2.00000
    132      -2.1940      2.00000
    133      -2.1837      2.00000
    134      -2.1648      2.00000
    135      -2.1171      2.00000
    136      -2.1051      2.00000
    137      -2.0175      2.00000
    138      -2.0167      2.00000
    139      -1.9470      2.00000
    140      -1.9217      2.00000
    141      -1.8353      2.00000
    142      -1.8171      2.00000
    143      -1.7750      2.00000
    144      -1.7220      2.00000
    145      -1.4744      2.00000
    146      -1.4459      2.00000
    147      -1.2748      2.00000
    148      -1.2650      2.00000
    149      -1.1787      2.00000
    150      -1.1389      2.00000
    151      -1.0609      2.00000
    152      -1.0265      2.00001
    153      -1.0043      2.00005
    154      -0.8843      2.01529
    155      -0.8607      2.03063
    156      -0.8208      2.06508
    157       3.5484      0.00000
    158       3.5730      0.00000
    159       3.7213      0.00000
    160       3.7600      0.00000
    161       3.8016      0.00000
    162       3.8602      0.00000
    163       3.9230      0.00000
    164       3.9591      0.00000
    165       4.1967      0.00000
    166       4.2068      0.00000
    167       4.2894      0.00000
    168       4.3672      0.00000
    169       4.9103      0.00000
    170       5.3503      0.00000
    171       5.5837      0.00000
    172       5.7709      0.00000
    173       6.0298      0.00000
    174       6.1472      0.00000
    175       6.1578      0.00000
    176       6.3243      0.00000
    177       6.3407      0.00000
    178       6.4110      0.00000
    179       6.5774      0.00000
    180       6.7180      0.00000
    181       6.9501      0.00000
    182       6.9795      0.00000
    183       7.1227      0.00000
    184       7.1968      0.00000
    185       7.6638      0.00000
    186       7.6818      0.00000
    187       7.8110      0.00000
    188       7.9223      0.00000
    189       7.9334      0.00000
    190       8.0579      0.00000
    191       8.0983      0.00000
    192       8.1307      0.00000
    193       8.2217      0.00000
    194       8.2488      0.00000
    195       8.4039      0.00000
    196       8.5085      0.00000
    197       8.5558      0.00000
    198       8.6668      0.00000
    199       8.8163      0.00000
    200       8.9011      0.00000
    201       8.9061      0.00000
    202       9.0843      0.00000
    203       9.1823      0.00000
    204       9.2042      0.00000
    205       9.2542      0.00000
    206       9.4716      0.00000
    207       9.5535      0.00000
    208       9.6822      0.00000
    209       9.7528      0.00000
    210       9.8038      0.00000
    211       9.8841      0.00000
    212       9.9213      0.00000
    213       9.9900      0.00000
    214      10.0890      0.00000
    215      10.1249      0.00000
    216      10.2179      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0174      2.00000
      2     -21.9939      2.00000
      3     -21.9663      2.00000
      4     -21.9525      2.00000
      5     -21.8788      2.00000
      6     -21.8762      2.00000
      7     -21.8431      2.00000
      8     -21.8357      2.00000
      9     -21.8127      2.00000
     10     -21.8017      2.00000
     11     -21.7857      2.00000
     12     -21.7762      2.00000
     13     -20.0806      2.00000
     14     -20.0351      2.00000
     15     -20.0333      2.00000
     16     -20.0322      2.00000
     17     -19.7787      2.00000
     18     -19.7494      2.00000
     19     -19.7003      2.00000
     20     -19.6827      2.00000
     21     -19.6031      2.00000
     22     -19.6018      2.00000
     23     -19.5475      2.00000
     24     -19.5455      2.00000
     25     -19.5066      2.00000
     26     -19.5012      2.00000
     27     -19.4693      2.00000
     28     -19.4644      2.00000
     29     -14.4663      2.00000
     30     -14.4651      2.00000
     31     -14.4642      2.00000
     32     -14.4443      2.00000
     33      -9.8368      2.00000
     34      -9.8063      2.00000
     35      -9.7561      2.00000
     36      -9.7160      2.00000
     37      -9.6385      2.00000
     38      -9.6287      2.00000
     39      -9.5864      2.00000
     40      -9.5596      2.00000
     41      -9.3853      2.00000
     42      -9.2991      2.00000
     43      -9.2669      2.00000
     44      -9.2218      2.00000
     45      -8.7184      2.00000
     46      -8.7114      2.00000
     47      -8.5862      2.00000
     48      -8.5806      2.00000
     49      -8.4128      2.00000
     50      -8.3608      2.00000
     51      -8.3043      2.00000
     52      -8.2817      2.00000
     53      -8.2136      2.00000
     54      -8.1354      2.00000
     55      -8.1163      2.00000
     56      -7.9891      2.00000
     57      -7.5389      2.00000
     58      -7.5206      2.00000
     59      -7.4955      2.00000
     60      -7.4702      2.00000
     61      -7.4006      2.00000
     62      -7.3771      2.00000
     63      -7.3644      2.00000
     64      -7.3478      2.00000
     65      -7.1143      2.00000
     66      -7.0978      2.00000
     67      -7.0772      2.00000
     68      -7.0515      2.00000
     69      -6.7529      2.00000
     70      -6.6894      2.00000
     71      -6.6778      2.00000
     72      -6.6448      2.00000
     73      -6.5744      2.00000
     74      -6.5544      2.00000
     75      -6.4769      2.00000
     76      -6.4297      2.00000
     77      -6.3228      2.00000
     78      -6.3091      2.00000
     79      -6.2453      2.00000
     80      -6.2021      2.00000
     81      -5.9887      2.00000
     82      -5.9264      2.00000
     83      -5.8116      2.00000
     84      -5.7777      2.00000
     85      -5.6409      2.00000
     86      -5.6085      2.00000
     87      -5.5739      2.00000
     88      -5.5398      2.00000
     89      -5.5034      2.00000
     90      -5.4843      2.00000
     91      -5.4166      2.00000
     92      -5.3657      2.00000
     93      -5.2230      2.00000
     94      -5.1609      2.00000
     95      -5.1176      2.00000
     96      -5.1041      2.00000
     97      -4.8886      2.00000
     98      -4.8303      2.00000
     99      -4.7766      2.00000
    100      -4.7391      2.00000
    101      -4.6975      2.00000
    102      -4.6697      2.00000
    103      -4.6258      2.00000
    104      -4.6135      2.00000
    105      -4.5843      2.00000
    106      -4.5146      2.00000
    107      -4.4633      2.00000
    108      -4.4269      2.00000
    109      -4.2668      2.00000
    110      -4.2488      2.00000
    111      -4.2414      2.00000
    112      -4.2171      2.00000
    113      -4.1156      2.00000
    114      -4.0406      2.00000
    115      -4.0115      2.00000
    116      -3.8824      2.00000
    117      -3.3344      2.00000
    118      -3.1312      2.00000
    119      -2.9355      2.00000
    120      -2.8811      2.00000
    121      -2.8045      2.00000
    122      -2.7642      2.00000
    123      -2.6227      2.00000
    124      -2.5360      2.00000
    125      -2.4785      2.00000
    126      -2.4232      2.00000
    127      -2.3662      2.00000
    128      -2.3340      2.00000
    129      -2.2979      2.00000
    130      -2.2734      2.00000
    131      -2.2430      2.00000
    132      -2.2128      2.00000
    133      -2.1746      2.00000
    134      -2.1132      2.00000
    135      -2.0783      2.00000
    136      -2.0489      2.00000
    137      -2.0132      2.00000
    138      -1.9910      2.00000
    139      -1.9614      2.00000
    140      -1.9283      2.00000
    141      -1.8610      2.00000
    142      -1.8008      2.00000
    143      -1.7552      2.00000
    144      -1.7389      2.00000
    145      -1.4819      2.00000
    146      -1.4448      2.00000
    147      -1.3481      2.00000
    148      -1.2835      2.00000
    149      -1.2316      2.00000
    150      -1.1691      2.00000
    151      -1.1338      2.00000
    152      -1.1046      2.00000
    153      -0.9437      2.00142
    154      -0.8908      2.01233
    155      -0.8284      2.05930
    156      -0.7744      2.02761
    157       3.5955      0.00000
    158       3.6405      0.00000
    159       3.7018      0.00000
    160       3.7615      0.00000
    161       3.8254      0.00000
    162       3.8753      0.00000
    163       3.9051      0.00000
    164       3.9475      0.00000
    165       4.1303      0.00000
    166       4.2148      0.00000
    167       4.2620      0.00000
    168       4.3307      0.00000
    169       5.0683      0.00000
    170       5.4367      0.00000
    171       5.5065      0.00000
    172       5.7132      0.00000
    173       5.8492      0.00000
    174       5.9913      0.00000
    175       6.0492      0.00000
    176       6.1672      0.00000
    177       6.3469      0.00000
    178       6.4019      0.00000
    179       6.4652      0.00000
    180       6.6120      0.00000
    181       7.0575      0.00000
    182       7.1075      0.00000
    183       7.2715      0.00000
    184       7.3424      0.00000
    185       7.6661      0.00000
    186       7.7630      0.00000
    187       7.8558      0.00000
    188       7.9553      0.00000
    189       8.0378      0.00000
    190       8.0771      0.00000
    191       8.1399      0.00000
    192       8.2222      0.00000
    193       8.3446      0.00000
    194       8.3722      0.00000
    195       8.4321      0.00000
    196       8.4866      0.00000
    197       8.6166      0.00000
    198       8.6709      0.00000
    199       8.8327      0.00000
    200       8.9472      0.00000
    201       9.0534      0.00000
    202       9.1182      0.00000
    203       9.1681      0.00000
    204       9.2744      0.00000
    205       9.3040      0.00000
    206       9.4116      0.00000
    207       9.5094      0.00000
    208       9.5719      0.00000
    209       9.6625      0.00000
    210       9.7478      0.00000
    211       9.8145      0.00000
    212       9.8986      0.00000
    213       9.9849      0.00000
    214      10.0339      0.00000
    215      10.1089      0.00000
    216      10.1513      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0436      2.00000
      2     -22.0050      2.00000
      3     -21.9832      2.00000
      4     -21.9606      2.00000
      5     -21.8565      2.00000
      6     -21.8540      2.00000
      7     -21.8364      2.00000
      8     -21.8300      2.00000
      9     -21.8074      2.00000
     10     -21.8001      2.00000
     11     -21.7819      2.00000
     12     -21.7720      2.00000
     13     -20.0819      2.00000
     14     -20.0379      2.00000
     15     -20.0342      2.00000
     16     -20.0328      2.00000
     17     -19.8042      2.00000
     18     -19.7605      2.00000
     19     -19.7133      2.00000
     20     -19.6910      2.00000
     21     -19.5787      2.00000
     22     -19.5611      2.00000
     23     -19.5505      2.00000
     24     -19.5423      2.00000
     25     -19.5157      2.00000
     26     -19.4893      2.00000
     27     -19.4736      2.00000
     28     -19.4723      2.00000
     29     -14.4675      2.00000
     30     -14.4654      2.00000
     31     -14.4635      2.00000
     32     -14.4444      2.00000
     33      -9.9222      2.00000
     34      -9.8921      2.00000
     35      -9.8398      2.00000
     36      -9.8111      2.00000
     37      -9.7199      2.00000
     38      -9.6574      2.00000
     39      -9.6431      2.00000
     40      -9.6187      2.00000
     41      -9.2399      2.00000
     42      -9.1820      2.00000
     43      -9.0579      2.00000
     44      -9.0255      2.00000
     45      -8.6166      2.00000
     46      -8.6056      2.00000
     47      -8.5911      2.00000
     48      -8.5808      2.00000
     49      -8.4796      2.00000
     50      -8.4180      2.00000
     51      -8.3024      2.00000
     52      -8.2633      2.00000
     53      -8.2464      2.00000
     54      -8.1923      2.00000
     55      -8.1119      2.00000
     56      -7.9660      2.00000
     57      -7.5942      2.00000
     58      -7.5291      2.00000
     59      -7.4529      2.00000
     60      -7.4217      2.00000
     61      -7.4189      2.00000
     62      -7.3926      2.00000
     63      -7.3878      2.00000
     64      -7.3555      2.00000
     65      -7.1549      2.00000
     66      -7.1364      2.00000
     67      -7.0883      2.00000
     68      -7.0606      2.00000
     69      -6.7841      2.00000
     70      -6.7307      2.00000
     71      -6.6842      2.00000
     72      -6.6365      2.00000
     73      -6.5891      2.00000
     74      -6.5633      2.00000
     75      -6.4223      2.00000
     76      -6.3958      2.00000
     77      -6.3065      2.00000
     78      -6.2470      2.00000
     79      -6.2130      2.00000
     80      -6.1392      2.00000
     81      -5.9833      2.00000
     82      -5.8490      2.00000
     83      -5.8431      2.00000
     84      -5.7267      2.00000
     85      -5.6891      2.00000
     86      -5.6151      2.00000
     87      -5.5819      2.00000
     88      -5.5565      2.00000
     89      -5.5084      2.00000
     90      -5.4913      2.00000
     91      -5.4288      2.00000
     92      -5.4168      2.00000
     93      -5.1938      2.00000
     94      -5.1602      2.00000
     95      -5.1476      2.00000
     96      -5.0728      2.00000
     97      -4.8658      2.00000
     98      -4.8114      2.00000
     99      -4.7861      2.00000
    100      -4.6905      2.00000
    101      -4.6801      2.00000
    102      -4.6272      2.00000
    103      -4.6245      2.00000
    104      -4.5693      2.00000
    105      -4.5659      2.00000
    106      -4.5122      2.00000
    107      -4.4956      2.00000
    108      -4.4383      2.00000
    109      -4.2515      2.00000
    110      -4.2293      2.00000
    111      -4.1598      2.00000
    112      -4.1439      2.00000
    113      -4.1035      2.00000
    114      -4.0452      2.00000
    115      -4.0242      2.00000
    116      -3.9787      2.00000
    117      -3.6307      2.00000
    118      -3.2888      2.00000
    119      -3.2720      2.00000
    120      -3.1071      2.00000
    121      -2.6450      2.00000
    122      -2.6421      2.00000
    123      -2.5920      2.00000
    124      -2.5400      2.00000
    125      -2.4785      2.00000
    126      -2.4320      2.00000
    127      -2.3999      2.00000
    128      -2.3960      2.00000
    129      -2.3101      2.00000
    130      -2.2703      2.00000
    131      -2.2417      2.00000
    132      -2.2006      2.00000
    133      -2.1940      2.00000
    134      -2.1643      2.00000
    135      -2.1450      2.00000
    136      -2.1199      2.00000
    137      -2.0773      2.00000
    138      -2.0136      2.00000
    139      -1.9759      2.00000
    140      -1.8603      2.00000
    141      -1.8552      2.00000
    142      -1.7258      2.00000
    143      -1.6659      2.00000
    144      -1.6596      2.00000
    145      -1.3627      2.00000
    146      -1.2928      2.00000
    147      -1.2819      2.00000
    148      -1.2681      2.00000
    149      -1.1884      2.00000
    150      -1.1763      2.00000
    151      -1.0875      2.00000
    152      -1.0396      2.00001
    153      -0.9863      2.00015
    154      -0.9042      2.00759
    155      -0.8504      2.03935
    156      -0.8193      2.06607
    157       3.6025      0.00000
    158       3.6731      0.00000
    159       3.7483      0.00000
    160       3.8150      0.00000
    161       3.8477      0.00000
    162       3.8712      0.00000
    163       3.9509      0.00000
    164       3.9860      0.00000
    165       4.0915      0.00000
    166       4.1524      0.00000
    167       4.2192      0.00000
    168       4.3332      0.00000
    169       4.8239      0.00000
    170       5.2887      0.00000
    171       5.2944      0.00000
    172       5.6541      0.00000
    173       6.0362      0.00000
    174       6.0939      0.00000
    175       6.2640      0.00000
    176       6.3031      0.00000
    177       6.5868      0.00000
    178       6.6096      0.00000
    179       6.7501      0.00000
    180       6.8544      0.00000
    181       6.9332      0.00000
    182       7.0542      0.00000
    183       7.1393      0.00000
    184       7.2958      0.00000
    185       7.4467      0.00000
    186       7.5869      0.00000
    187       7.6374      0.00000
    188       7.8746      0.00000
    189       7.9657      0.00000
    190       7.9987      0.00000
    191       8.1657      0.00000
    192       8.1975      0.00000
    193       8.3509      0.00000
    194       8.4228      0.00000
    195       8.4667      0.00000
    196       8.5333      0.00000
    197       8.6303      0.00000
    198       8.7019      0.00000
    199       8.8000      0.00000
    200       8.9088      0.00000
    201       9.0070      0.00000
    202       9.1260      0.00000
    203       9.1619      0.00000
    204       9.2258      0.00000
    205       9.2478      0.00000
    206       9.2996      0.00000
    207       9.3228      0.00000
    208       9.5391      0.00000
    209       9.6520      0.00000
    210       9.7168      0.00000
    211       9.9642      0.00000
    212      10.0201      0.00000
    213      10.0684      0.00000
    214      10.1005      0.00000
    215      10.1426      0.00000
    216      10.1577      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9941      2.00000
      3     -21.9661      2.00000
      4     -21.9527      2.00000
      5     -21.8784      2.00000
      6     -21.8764      2.00000
      7     -21.8429      2.00000
      8     -21.8360      2.00000
      9     -21.8127      2.00000
     10     -21.8017      2.00000
     11     -21.7855      2.00000
     12     -21.7763      2.00000
     13     -20.0806      2.00000
     14     -20.0353      2.00000
     15     -20.0330      2.00000
     16     -20.0323      2.00000
     17     -19.7784      2.00000
     18     -19.7497      2.00000
     19     -19.7001      2.00000
     20     -19.6830      2.00000
     21     -19.6027      2.00000
     22     -19.6019      2.00000
     23     -19.5477      2.00000
     24     -19.5457      2.00000
     25     -19.5066      2.00000
     26     -19.5011      2.00000
     27     -19.4691      2.00000
     28     -19.4645      2.00000
     29     -14.4663      2.00000
     30     -14.4652      2.00000
     31     -14.4641      2.00000
     32     -14.4443      2.00000
     33      -9.8369      2.00000
     34      -9.8061      2.00000
     35      -9.7563      2.00000
     36      -9.7161      2.00000
     37      -9.6388      2.00000
     38      -9.6282      2.00000
     39      -9.5862      2.00000
     40      -9.5597      2.00000
     41      -9.3854      2.00000
     42      -9.2993      2.00000
     43      -9.2668      2.00000
     44      -9.2216      2.00000
     45      -8.7228      2.00000
     46      -8.7069      2.00000
     47      -8.5895      2.00000
     48      -8.5769      2.00000
     49      -8.4131      2.00000
     50      -8.3623      2.00000
     51      -8.3040      2.00000
     52      -8.2809      2.00000
     53      -8.2126      2.00000
     54      -8.1358      2.00000
     55      -8.1180      2.00000
     56      -7.9876      2.00000
     57      -7.5414      2.00000
     58      -7.5197      2.00000
     59      -7.4943      2.00000
     60      -7.4714      2.00000
     61      -7.4012      2.00000
     62      -7.3766      2.00000
     63      -7.3645      2.00000
     64      -7.3461      2.00000
     65      -7.1062      2.00000
     66      -7.0965      2.00000
     67      -7.0893      2.00000
     68      -7.0493      2.00000
     69      -6.7527      2.00000
     70      -6.6886      2.00000
     71      -6.6777      2.00000
     72      -6.6452      2.00000
     73      -6.5747      2.00000
     74      -6.5550      2.00000
     75      -6.4768      2.00000
     76      -6.4298      2.00000
     77      -6.3226      2.00000
     78      -6.3092      2.00000
     79      -6.2450      2.00000
     80      -6.2022      2.00000
     81      -5.9890      2.00000
     82      -5.9264      2.00000
     83      -5.8107      2.00000
     84      -5.7782      2.00000
     85      -5.6404      2.00000
     86      -5.6089      2.00000
     87      -5.5736      2.00000
     88      -5.5394      2.00000
     89      -5.5032      2.00000
     90      -5.4852      2.00000
     91      -5.4168      2.00000
     92      -5.3656      2.00000
     93      -5.2223      2.00000
     94      -5.1642      2.00000
     95      -5.1184      2.00000
     96      -5.1018      2.00000
     97      -4.8876      2.00000
     98      -4.8304      2.00000
     99      -4.7771      2.00000
    100      -4.7387      2.00000
    101      -4.6972      2.00000
    102      -4.6701      2.00000
    103      -4.6259      2.00000
    104      -4.6136      2.00000
    105      -4.5842      2.00000
    106      -4.5144      2.00000
    107      -4.4634      2.00000
    108      -4.4269      2.00000
    109      -4.2665      2.00000
    110      -4.2491      2.00000
    111      -4.2413      2.00000
    112      -4.2171      2.00000
    113      -4.1149      2.00000
    114      -4.0414      2.00000
    115      -4.0118      2.00000
    116      -3.8824      2.00000
    117      -3.3344      2.00000
    118      -3.1313      2.00000
    119      -2.9354      2.00000
    120      -2.8811      2.00000
    121      -2.8042      2.00000
    122      -2.7640      2.00000
    123      -2.6224      2.00000
    124      -2.5358      2.00000
    125      -2.4787      2.00000
    126      -2.4234      2.00000
    127      -2.3663      2.00000
    128      -2.3341      2.00000
    129      -2.2980      2.00000
    130      -2.2731      2.00000
    131      -2.2434      2.00000
    132      -2.2121      2.00000
    133      -2.1747      2.00000
    134      -2.1133      2.00000
    135      -2.0784      2.00000
    136      -2.0488      2.00000
    137      -2.0134      2.00000
    138      -1.9910      2.00000
    139      -1.9613      2.00000
    140      -1.9288      2.00000
    141      -1.8617      2.00000
    142      -1.8004      2.00000
    143      -1.7552      2.00000
    144      -1.7387      2.00000
    145      -1.4799      2.00000
    146      -1.4476      2.00000
    147      -1.3456      2.00000
    148      -1.2885      2.00000
    149      -1.2335      2.00000
    150      -1.1640      2.00000
    151      -1.1330      2.00000
    152      -1.0985      2.00000
    153      -0.9557      2.00079
    154      -0.8849      2.01501
    155      -0.8299      2.05797
    156      -0.7730      2.02290
    157       3.5955      0.00000
    158       3.6407      0.00000
    159       3.7014      0.00000
    160       3.7616      0.00000
    161       3.8257      0.00000
    162       3.8754      0.00000
    163       3.9047      0.00000
    164       3.9476      0.00000
    165       4.1306      0.00000
    166       4.2144      0.00000
    167       4.2621      0.00000
    168       4.3307      0.00000
    169       5.0682      0.00000
    170       5.4383      0.00000
    171       5.5031      0.00000
    172       5.7147      0.00000
    173       5.8499      0.00000
    174       5.9908      0.00000
    175       6.0472      0.00000
    176       6.1707      0.00000
    177       6.3508      0.00000
    178       6.3989      0.00000
    179       6.4684      0.00000
    180       6.6050      0.00000
    181       7.0562      0.00000
    182       7.1060      0.00000
    183       7.2743      0.00000
    184       7.3426      0.00000
    185       7.6644      0.00000
    186       7.7705      0.00000
    187       7.8542      0.00000
    188       7.9560      0.00000
    189       8.0374      0.00000
    190       8.0705      0.00000
    191       8.1413      0.00000
    192       8.2250      0.00000
    193       8.3442      0.00000
    194       8.3731      0.00000
    195       8.4325      0.00000
    196       8.4887      0.00000
    197       8.6130      0.00000
    198       8.6734      0.00000
    199       8.8293      0.00000
    200       8.9499      0.00000
    201       9.0508      0.00000
    202       9.1157      0.00000
    203       9.1687      0.00000
    204       9.2742      0.00000
    205       9.3077      0.00000
    206       9.4124      0.00000
    207       9.5079      0.00000
    208       9.5706      0.00000
    209       9.6624      0.00000
    210       9.7462      0.00000
    211       9.8152      0.00000
    212       9.9005      0.00000
    213       9.9861      0.00000
    214      10.0344      0.00000
    215      10.1088      0.00000
    216      10.1505      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0392      2.00000
      2     -22.0120      2.00000
      3     -21.9329      2.00000
      4     -21.9314      2.00000
      5     -21.9008      2.00000
      6     -21.8940      2.00000
      7     -21.8302      2.00000
      8     -21.8242      2.00000
      9     -21.8072      2.00000
     10     -21.7997      2.00000
     11     -21.7893      2.00000
     12     -21.7743      2.00000
     13     -20.0808      2.00000
     14     -20.0357      2.00000
     15     -20.0331      2.00000
     16     -20.0323      2.00000
     17     -19.8135      2.00000
     18     -19.7784      2.00000
     19     -19.6557      2.00000
     20     -19.6466      2.00000
     21     -19.6377      2.00000
     22     -19.6331      2.00000
     23     -19.5349      2.00000
     24     -19.5316      2.00000
     25     -19.4992      2.00000
     26     -19.4785      2.00000
     27     -19.4735      2.00000
     28     -19.4715      2.00000
     29     -14.4674      2.00000
     30     -14.4654      2.00000
     31     -14.4634      2.00000
     32     -14.4443      2.00000
     33      -9.8461      2.00000
     34      -9.7956      2.00000
     35      -9.7752      2.00000
     36      -9.7068      2.00000
     37      -9.6750      2.00000
     38      -9.6388      2.00000
     39      -9.5746      2.00000
     40      -9.5272      2.00000
     41      -9.4229      2.00000
     42      -9.2935      2.00000
     43      -9.2456      2.00000
     44      -9.2048      2.00000
     45      -8.7104      2.00000
     46      -8.6992      2.00000
     47      -8.5828      2.00000
     48      -8.5765      2.00000
     49      -8.4460      2.00000
     50      -8.4306      2.00000
     51      -8.2664      2.00000
     52      -8.2615      2.00000
     53      -8.2162      2.00000
     54      -8.1858      2.00000
     55      -8.0548      2.00000
     56      -7.9400      2.00000
     57      -7.5551      2.00000
     58      -7.5194      2.00000
     59      -7.4898      2.00000
     60      -7.4650      2.00000
     61      -7.4236      2.00000
     62      -7.3814      2.00000
     63      -7.3613      2.00000
     64      -7.3430      2.00000
     65      -7.1216      2.00000
     66      -7.1007      2.00000
     67      -7.0746      2.00000
     68      -7.0444      2.00000
     69      -6.7315      2.00000
     70      -6.6751      2.00000
     71      -6.6710      2.00000
     72      -6.6222      2.00000
     73      -6.5957      2.00000
     74      -6.5841      2.00000
     75      -6.4891      2.00000
     76      -6.4870      2.00000
     77      -6.3054      2.00000
     78      -6.3006      2.00000
     79      -6.2255      2.00000
     80      -6.2189      2.00000
     81      -6.0019      2.00000
     82      -5.9207      2.00000
     83      -5.7781      2.00000
     84      -5.7506      2.00000
     85      -5.6531      2.00000
     86      -5.5927      2.00000
     87      -5.5790      2.00000
     88      -5.5472      2.00000
     89      -5.5113      2.00000
     90      -5.4608      2.00000
     91      -5.4119      2.00000
     92      -5.3729      2.00000
     93      -5.2111      2.00000
     94      -5.1947      2.00000
     95      -5.0995      2.00000
     96      -5.0946      2.00000
     97      -4.8526      2.00000
     98      -4.8308      2.00000
     99      -4.7715      2.00000
    100      -4.7241      2.00000
    101      -4.6766      2.00000
    102      -4.6635      2.00000
    103      -4.6130      2.00000
    104      -4.5621      2.00000
    105      -4.5487      2.00000
    106      -4.5131      2.00000
    107      -4.4860      2.00000
    108      -4.4498      2.00000
    109      -4.2624      2.00000
    110      -4.2412      2.00000
    111      -4.2067      2.00000
    112      -4.2033      2.00000
    113      -4.1600      2.00000
    114      -4.0610      2.00000
    115      -4.0590      2.00000
    116      -4.0027      2.00000
    117      -3.4905      2.00000
    118      -3.2129      2.00000
    119      -3.0639      2.00000
    120      -2.9921      2.00000
    121      -2.6188      2.00000
    122      -2.6130      2.00000
    123      -2.5438      2.00000
    124      -2.5338      2.00000
    125      -2.4469      2.00000
    126      -2.4230      2.00000
    127      -2.4094      2.00000
    128      -2.3030      2.00000
    129      -2.3020      2.00000
    130      -2.2638      2.00000
    131      -2.2499      2.00000
    132      -2.1939      2.00000
    133      -2.1839      2.00000
    134      -2.1646      2.00000
    135      -2.1172      2.00000
    136      -2.1052      2.00000
    137      -2.0175      2.00000
    138      -2.0172      2.00000
    139      -1.9466      2.00000
    140      -1.9217      2.00000
    141      -1.8358      2.00000
    142      -1.8172      2.00000
    143      -1.7747      2.00000
    144      -1.7220      2.00000
    145      -1.4749      2.00000
    146      -1.4450      2.00000
    147      -1.2737      2.00000
    148      -1.2649      2.00000
    149      -1.1760      2.00000
    150      -1.1437      2.00000
    151      -1.0631      2.00000
    152      -1.0259      2.00001
    153      -1.0012      2.00007
    154      -0.8843      2.01533
    155      -0.8632      2.02867
    156      -0.8192      2.06614
    157       3.5485      0.00000
    158       3.5730      0.00000
    159       3.7211      0.00000
    160       3.7602      0.00000
    161       3.8016      0.00000
    162       3.8603      0.00000
    163       3.9228      0.00000
    164       3.9591      0.00000
    165       4.1968      0.00000
    166       4.2068      0.00000
    167       4.2893      0.00000
    168       4.3673      0.00000
    169       4.9105      0.00000
    170       5.3495      0.00000
    171       5.5829      0.00000
    172       5.7732      0.00000
    173       6.0314      0.00000
    174       6.1438      0.00000
    175       6.1599      0.00000
    176       6.3208      0.00000
    177       6.3390      0.00000
    178       6.4103      0.00000
    179       6.5819      0.00000
    180       6.7219      0.00000
    181       6.9490      0.00000
    182       6.9753      0.00000
    183       7.1234      0.00000
    184       7.1972      0.00000
    185       7.6627      0.00000
    186       7.6820      0.00000
    187       7.8124      0.00000
    188       7.9213      0.00000
    189       7.9395      0.00000
    190       8.0574      0.00000
    191       8.0932      0.00000
    192       8.1274      0.00000
    193       8.2294      0.00000
    194       8.2458      0.00000
    195       8.3979      0.00000
    196       8.5139      0.00000
    197       8.5441      0.00000
    198       8.6838      0.00000
    199       8.8128      0.00000
    200       8.8974      0.00000
    201       8.9086      0.00000
    202       9.0847      0.00000
    203       9.1806      0.00000
    204       9.2048      0.00000
    205       9.2538      0.00000
    206       9.4717      0.00000
    207       9.5540      0.00000
    208       9.6839      0.00000
    209       9.7494      0.00000
    210       9.8052      0.00000
    211       9.8837      0.00000
    212       9.9214      0.00000
    213       9.9898      0.00000
    214      10.0894      0.00000
    215      10.1235      0.00000
    216      10.2178      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9941      2.00000
      3     -21.9661      2.00000
      4     -21.9528      2.00000
      5     -21.8785      2.00000
      6     -21.8762      2.00000
      7     -21.8433      2.00000
      8     -21.8356      2.00000
      9     -21.8126      2.00000
     10     -21.8018      2.00000
     11     -21.7857      2.00000
     12     -21.7762      2.00000
     13     -20.0807      2.00000
     14     -20.0349      2.00000
     15     -20.0333      2.00000
     16     -20.0324      2.00000
     17     -19.7784      2.00000
     18     -19.7497      2.00000
     19     -19.7000      2.00000
     20     -19.6831      2.00000
     21     -19.6028      2.00000
     22     -19.6017      2.00000
     23     -19.5478      2.00000
     24     -19.5454      2.00000
     25     -19.5067      2.00000
     26     -19.5012      2.00000
     27     -19.4691      2.00000
     28     -19.4645      2.00000
     29     -14.4663      2.00000
     30     -14.4651      2.00000
     31     -14.4642      2.00000
     32     -14.4443      2.00000
     33      -9.8362      2.00000
     34      -9.8066      2.00000
     35      -9.7571      2.00000
     36      -9.7161      2.00000
     37      -9.6387      2.00000
     38      -9.6272      2.00000
     39      -9.5861      2.00000
     40      -9.5600      2.00000
     41      -9.3854      2.00000
     42      -9.2997      2.00000
     43      -9.2671      2.00000
     44      -9.2211      2.00000
     45      -8.7228      2.00000
     46      -8.7068      2.00000
     47      -8.5897      2.00000
     48      -8.5767      2.00000
     49      -8.4130      2.00000
     50      -8.3632      2.00000
     51      -8.3050      2.00000
     52      -8.2784      2.00000
     53      -8.2118      2.00000
     54      -8.1408      2.00000
     55      -8.1143      2.00000
     56      -7.9879      2.00000
     57      -7.5412      2.00000
     58      -7.5201      2.00000
     59      -7.4937      2.00000
     60      -7.4705      2.00000
     61      -7.3994      2.00000
     62      -7.3788      2.00000
     63      -7.3649      2.00000
     64      -7.3459      2.00000
     65      -7.1198      2.00000
     66      -7.0916      2.00000
     67      -7.0770      2.00000
     68      -7.0535      2.00000
     69      -6.7522      2.00000
     70      -6.6885      2.00000
     71      -6.6780      2.00000
     72      -6.6450      2.00000
     73      -6.5745      2.00000
     74      -6.5552      2.00000
     75      -6.4772      2.00000
     76      -6.4294      2.00000
     77      -6.3224      2.00000
     78      -6.3094      2.00000
     79      -6.2453      2.00000
     80      -6.2020      2.00000
     81      -5.9885      2.00000
     82      -5.9268      2.00000
     83      -5.8108      2.00000
     84      -5.7787      2.00000
     85      -5.6404      2.00000
     86      -5.6077      2.00000
     87      -5.5739      2.00000
     88      -5.5398      2.00000
     89      -5.5035      2.00000
     90      -5.4848      2.00000
     91      -5.4167      2.00000
     92      -5.3659      2.00000
     93      -5.2234      2.00000
     94      -5.1628      2.00000
     95      -5.1172      2.00000
     96      -5.1032      2.00000
     97      -4.8879      2.00000
     98      -4.8305      2.00000
     99      -4.7763      2.00000
    100      -4.7388      2.00000
    101      -4.6975      2.00000
    102      -4.6699      2.00000
    103      -4.6259      2.00000
    104      -4.6136      2.00000
    105      -4.5842      2.00000
    106      -4.5146      2.00000
    107      -4.4634      2.00000
    108      -4.4268      2.00000
    109      -4.2666      2.00000
    110      -4.2489      2.00000
    111      -4.2411      2.00000
    112      -4.2174      2.00000
    113      -4.1150      2.00000
    114      -4.0414      2.00000
    115      -4.0118      2.00000
    116      -3.8824      2.00000
    117      -3.3345      2.00000
    118      -3.1312      2.00000
    119      -2.9356      2.00000
    120      -2.8811      2.00000
    121      -2.8041      2.00000
    122      -2.7642      2.00000
    123      -2.6225      2.00000
    124      -2.5358      2.00000
    125      -2.4783      2.00000
    126      -2.4233      2.00000
    127      -2.3660      2.00000
    128      -2.3339      2.00000
    129      -2.2979      2.00000
    130      -2.2736      2.00000
    131      -2.2436      2.00000
    132      -2.2126      2.00000
    133      -2.1747      2.00000
    134      -2.1131      2.00000
    135      -2.0784      2.00000
    136      -2.0485      2.00000
    137      -2.0137      2.00000
    138      -1.9912      2.00000
    139      -1.9613      2.00000
    140      -1.9286      2.00000
    141      -1.8617      2.00000
    142      -1.8003      2.00000
    143      -1.7553      2.00000
    144      -1.7391      2.00000
    145      -1.4804      2.00000
    146      -1.4458      2.00000
    147      -1.3464      2.00000
    148      -1.2880      2.00000
    149      -1.2337      2.00000
    150      -1.1687      2.00000
    151      -1.1282      2.00000
    152      -1.0980      2.00000
    153      -0.9556      2.00079
    154      -0.8878      2.01362
    155      -0.8292      2.05855
    156      -0.7720      2.01932
    157       3.5954      0.00000
    158       3.6406      0.00000
    159       3.7014      0.00000
    160       3.7618      0.00000
    161       3.8256      0.00000
    162       3.8752      0.00000
    163       3.9050      0.00000
    164       3.9475      0.00000
    165       4.1304      0.00000
    166       4.2147      0.00000
    167       4.2619      0.00000
    168       4.3308      0.00000
    169       5.0679      0.00000
    170       5.4384      0.00000
    171       5.5047      0.00000
    172       5.7125      0.00000
    173       5.8485      0.00000
    174       5.9975      0.00000
    175       6.0485      0.00000
    176       6.1658      0.00000
    177       6.3454      0.00000
    178       6.4018      0.00000
    179       6.4616      0.00000
    180       6.6143      0.00000
    181       7.0597      0.00000
    182       7.1059      0.00000
    183       7.2701      0.00000
    184       7.3409      0.00000
    185       7.6671      0.00000
    186       7.7672      0.00000
    187       7.8605      0.00000
    188       7.9509      0.00000
    189       8.0388      0.00000
    190       8.0692      0.00000
    191       8.1408      0.00000
    192       8.2228      0.00000
    193       8.3486      0.00000
    194       8.3749      0.00000
    195       8.4348      0.00000
    196       8.4832      0.00000
    197       8.6145      0.00000
    198       8.6723      0.00000
    199       8.8269      0.00000
    200       8.9521      0.00000
    201       9.0503      0.00000
    202       9.1165      0.00000
    203       9.1685      0.00000
    204       9.2754      0.00000
    205       9.3065      0.00000
    206       9.4118      0.00000
    207       9.5097      0.00000
    208       9.5715      0.00000
    209       9.6613      0.00000
    210       9.7459      0.00000
    211       9.8149      0.00000
    212       9.8992      0.00000
    213       9.9863      0.00000
    214      10.0328      0.00000
    215      10.1086      0.00000
    216      10.1506      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0174      2.00000
      2     -21.9939      2.00000
      3     -21.9663      2.00000
      4     -21.9526      2.00000
      5     -21.8783      2.00000
      6     -21.8767      2.00000
      7     -21.8429      2.00000
      8     -21.8358      2.00000
      9     -21.8126      2.00000
     10     -21.8018      2.00000
     11     -21.7857      2.00000
     12     -21.7762      2.00000
     13     -20.0806      2.00000
     14     -20.0349      2.00000
     15     -20.0334      2.00000
     16     -20.0323      2.00000
     17     -19.7786      2.00000
     18     -19.7495      2.00000
     19     -19.7003      2.00000
     20     -19.6827      2.00000
     21     -19.6031      2.00000
     22     -19.6018      2.00000
     23     -19.5477      2.00000
     24     -19.5454      2.00000
     25     -19.5065      2.00000
     26     -19.5013      2.00000
     27     -19.4692      2.00000
     28     -19.4644      2.00000
     29     -14.4663      2.00000
     30     -14.4651      2.00000
     31     -14.4642      2.00000
     32     -14.4443      2.00000
     33      -9.8361      2.00000
     34      -9.8068      2.00000
     35      -9.7571      2.00000
     36      -9.7160      2.00000
     37      -9.6387      2.00000
     38      -9.6271      2.00000
     39      -9.5865      2.00000
     40      -9.5597      2.00000
     41      -9.3855      2.00000
     42      -9.2992      2.00000
     43      -9.2675      2.00000
     44      -9.2212      2.00000
     45      -8.7183      2.00000
     46      -8.7115      2.00000
     47      -8.5854      2.00000
     48      -8.5814      2.00000
     49      -8.4130      2.00000
     50      -8.3603      2.00000
     51      -8.3067      2.00000
     52      -8.2786      2.00000
     53      -8.2157      2.00000
     54      -8.1355      2.00000
     55      -8.1145      2.00000
     56      -7.9898      2.00000
     57      -7.5395      2.00000
     58      -7.5199      2.00000
     59      -7.4937      2.00000
     60      -7.4727      2.00000
     61      -7.3991      2.00000
     62      -7.3775      2.00000
     63      -7.3664      2.00000
     64      -7.3464      2.00000
     65      -7.1140      2.00000
     66      -7.0940      2.00000
     67      -7.0767      2.00000
     68      -7.0566      2.00000
     69      -6.7523      2.00000
     70      -6.6890      2.00000
     71      -6.6781      2.00000
     72      -6.6450      2.00000
     73      -6.5743      2.00000
     74      -6.5541      2.00000
     75      -6.4770      2.00000
     76      -6.4300      2.00000
     77      -6.3228      2.00000
     78      -6.3090      2.00000
     79      -6.2453      2.00000
     80      -6.2022      2.00000
     81      -5.9886      2.00000
     82      -5.9268      2.00000
     83      -5.8111      2.00000
     84      -5.7777      2.00000
     85      -5.6407      2.00000
     86      -5.6077      2.00000
     87      -5.5742      2.00000
     88      -5.5400      2.00000
     89      -5.5035      2.00000
     90      -5.4850      2.00000
     91      -5.4173      2.00000
     92      -5.3656      2.00000
     93      -5.2215      2.00000
     94      -5.1624      2.00000
     95      -5.1185      2.00000
     96      -5.1026      2.00000
     97      -4.8886      2.00000
     98      -4.8302      2.00000
     99      -4.7769      2.00000
    100      -4.7390      2.00000
    101      -4.6972      2.00000
    102      -4.6699      2.00000
    103      -4.6259      2.00000
    104      -4.6136      2.00000
    105      -4.5842      2.00000
    106      -4.5145      2.00000
    107      -4.4634      2.00000
    108      -4.4269      2.00000
    109      -4.2665      2.00000
    110      -4.2489      2.00000
    111      -4.2416      2.00000
    112      -4.2170      2.00000
    113      -4.1156      2.00000
    114      -4.0412      2.00000
    115      -4.0112      2.00000
    116      -3.8823      2.00000
    117      -3.3342      2.00000
    118      -3.1312      2.00000
    119      -2.9355      2.00000
    120      -2.8812      2.00000
    121      -2.8045      2.00000
    122      -2.7642      2.00000
    123      -2.6227      2.00000
    124      -2.5360      2.00000
    125      -2.4784      2.00000
    126      -2.4235      2.00000
    127      -2.3657      2.00000
    128      -2.3338      2.00000
    129      -2.2978      2.00000
    130      -2.2736      2.00000
    131      -2.2439      2.00000
    132      -2.2123      2.00000
    133      -2.1748      2.00000
    134      -2.1129      2.00000
    135      -2.0784      2.00000
    136      -2.0484      2.00000
    137      -2.0132      2.00000
    138      -1.9913      2.00000
    139      -1.9614      2.00000
    140      -1.9288      2.00000
    141      -1.8616      2.00000
    142      -1.8005      2.00000
    143      -1.7549      2.00000
    144      -1.7388      2.00000
    145      -1.4818      2.00000
    146      -1.4447      2.00000
    147      -1.3480      2.00000
    148      -1.2850      2.00000
    149      -1.2316      2.00000
    150      -1.1696      2.00000
    151      -1.1289      2.00000
    152      -1.1024      2.00000
    153      -0.9518      2.00096
    154      -0.8920      2.01180
    155      -0.8239      2.06284
    156      -0.7745      2.02775
    157       3.5955      0.00000
    158       3.6405      0.00000
    159       3.7016      0.00000
    160       3.7616      0.00000
    161       3.8255      0.00000
    162       3.8755      0.00000
    163       3.9046      0.00000
    164       3.9477      0.00000
    165       4.1307      0.00000
    166       4.2144      0.00000
    167       4.2621      0.00000
    168       4.3308      0.00000
    169       5.0692      0.00000
    170       5.4370      0.00000
    171       5.5032      0.00000
    172       5.7120      0.00000
    173       5.8500      0.00000
    174       5.9916      0.00000
    175       6.0495      0.00000
    176       6.1752      0.00000
    177       6.3484      0.00000
    178       6.3988      0.00000
    179       6.4638      0.00000
    180       6.6068      0.00000
    181       7.0580      0.00000
    182       7.1074      0.00000
    183       7.2722      0.00000
    184       7.3416      0.00000
    185       7.6707      0.00000
    186       7.7641      0.00000
    187       7.8570      0.00000
    188       7.9536      0.00000
    189       8.0371      0.00000
    190       8.0703      0.00000
    191       8.1411      0.00000
    192       8.2234      0.00000
    193       8.3474      0.00000
    194       8.3710      0.00000
    195       8.4363      0.00000
    196       8.4791      0.00000
    197       8.6234      0.00000
    198       8.6692      0.00000
    199       8.8292      0.00000
    200       8.9439      0.00000
    201       9.0593      0.00000
    202       9.1173      0.00000
    203       9.1673      0.00000
    204       9.2750      0.00000
    205       9.3044      0.00000
    206       9.4115      0.00000
    207       9.5098      0.00000
    208       9.5713      0.00000
    209       9.6641      0.00000
    210       9.7462      0.00000
    211       9.8147      0.00000
    212       9.8996      0.00000
    213       9.9868      0.00000
    214      10.0323      0.00000
    215      10.1083      0.00000
    216      10.1493      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.561   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.620   0.081   0.000   0.701
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.084   0.000   0.701
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.217   2.760   0.000   3.977
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.230   2.655   0.000   3.885
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.942 131.274  39.663 249.880

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.55: real time    7.55
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.82501 -2964.75142 -3818.34892    -0.05703    -0.38081    -1.36842
  Hartree  3196.14013  3661.84607  3275.61208    -0.08416    -0.16175    -0.24781
  E(xc)   -1437.42637 -1435.02609 -1436.90146    -0.00001    -0.00021    -0.00166
  Local   -3194.62111 -4501.26947 -3310.74443     0.14431     0.48001     1.34982
  n-local  -948.49175  -979.47873  -965.34563    -0.00336     0.00324     0.01237
  augment   313.70491   319.30332   317.86986     0.00002     0.00097     0.00340
  Kinetic  5261.46538  5254.36868  5293.45942     0.00834     0.02825     0.18929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.13993     0.18611     0.79466     0.00811    -0.03031    -0.06300
  in kB       2.39007     0.39022     1.66616     0.01701    -0.06354    -0.13210
  external pressure =        1.48 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.134E-02 0.321E-03 -.837E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.131E-03 -.377E-03 0.143E-02
   0.100E+03 0.910E+02 -.114E+03   -.884E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.706E-03 -.289E-03 -.131E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.377E-03 -.824E-05 0.137E-02
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.911E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   0.832E-03 -.887E-03 -.163E-02
   -.833E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.200E-04 -.669E-04 0.152E-02
   0.833E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.506E-03 -.194E-03 -.949E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.584E-03 0.289E-03 0.100E-02
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.296E-03 0.859E-05 -.519E-03
   0.757E+02 0.889E+02 0.126E+03   -.112E+03 -.768E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.420E-03 -.215E-03 0.874E-05
   -.757E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.899E-05 0.447E-03 -.138E-02
   0.758E+02 -.888E+02 0.125E+03   -.112E+03 0.768E+02 -.145E+03   0.364E+02 0.120E+02 0.195E+02   0.135E-02 0.144E-02 0.860E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.274E-03 -.415E-04 -.851E-03
   0.641E+02 0.752E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.862E-03 -.603E-03 0.207E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.581E-03 -.521E-04 -.109E-02
   0.640E+02 -.752E+02 0.128E+03   -.470E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.121E-02 -.504E-03 -.692E-03
   -.821E+02 -.160E+03 -.490E+01   0.914E+02 0.183E+03 -.286E+02   -.931E+01 -.228E+02 0.335E+02   -.673E-03 0.263E-03 -.920E-03
   0.819E+02 0.160E+03 -.484E+01   -.912E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.352E-03 -.193E-03 0.107E-02
   -.819E+02 0.160E+03 -.479E+01   0.912E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.369E-03 0.825E-03 -.728E-03
   0.820E+02 -.160E+03 -.484E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.571E-03 0.224E-03 0.125E-02
   0.981E+01 -.161E+03 0.416E+01   -.196E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.338E+02   -.152E-03 0.480E-03 -.155E-03
   -.997E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   0.206E-03 -.270E-04 0.738E-04
   0.101E+02 0.161E+03 0.411E+01   -.199E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   -.542E-04 -.600E-03 -.135E-03
   -.994E+01 -.161E+03 0.414E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   -.979E-04 0.104E-03 0.120E-03
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.552E-03 0.261E-03 -.487E-03
   0.588E+02 -.811E+02 0.411E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.494E+01 0.395E+01   -.295E-03 0.117E-04 0.752E-03
   -.587E+02 -.811E+02 0.410E+02   0.631E+02 0.861E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   -.566E-03 -.415E-03 -.846E-03
   0.587E+02 0.811E+02 0.410E+02   -.631E+02 -.861E+02 -.450E+02   0.439E+01 0.494E+01 0.395E+01   0.367E-03 0.129E-03 0.692E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   0.406E-03 0.852E-04 -.674E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.984E+02   -.300E+01 -.343E+01 -.637E+01   -.426E-03 -.244E-03 0.386E-03
   0.425E+02 -.387E+02 -.921E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.637E+01   -.276E-03 0.250E-03 -.107E-02
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.636E+01   0.479E-03 0.700E-04 0.675E-03
   -.272E+02 0.110E+03 -.469E+01   0.275E+02 -.118E+03 0.454E+01   -.289E+00 0.777E+01 0.151E+00   -.484E-03 0.147E-03 -.277E-03
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.289E+00 -.777E+01 0.151E+00   0.130E-03 0.738E-04 0.405E-03
   -.270E+02 -.110E+03 -.467E+01   0.273E+02 0.118E+03 0.452E+01   -.289E+00 -.777E+01 0.150E+00   0.141E-03 -.539E-03 -.516E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.290E+00 0.777E+01 0.151E+00   -.160E-03 0.585E-05 0.517E-03
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   0.103E-03 -.198E-04 -.138E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.100E-03 0.702E-04 0.805E-04
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.138E-03 -.923E-04 -.295E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.109E-04 0.373E-04 0.959E-04
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.504E+02   0.222E+01 0.247E+01 -.466E+01   0.194E-03 0.435E-04 -.204E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.504E+02   -.222E+01 -.247E+01 -.466E+01   -.625E-04 0.573E-05 0.255E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.154E-03 0.944E-04 -.233E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.377E-04 0.406E-04 0.988E-04
   -.713E+01 0.548E+02 -.748E+00   0.744E+01 -.604E+02 0.650E+00   -.312E+00 0.569E+01 0.946E-01   -.109E-03 -.212E-04 -.936E-04
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   0.383E-04 0.322E-04 0.110E-03
   -.708E+01 -.547E+02 -.742E+00   0.739E+01 0.604E+02 0.644E+00   -.312E+00 -.569E+01 0.944E-01   0.415E-04 -.152E-03 -.139E-03
   0.709E+01 0.548E+02 -.744E+00   -.741E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   -.439E-04 -.556E-04 0.119E-03
   -.118E+02 -.279E+02 0.235E+02   0.123E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.412E-03 0.655E-03 0.139E-03
   0.117E+02 0.278E+02 0.234E+02   -.123E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.572E-04 0.242E-04 0.227E-03
   -.117E+02 0.278E+02 0.234E+02   0.123E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.783E-04 0.197E-04 -.902E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.878E-04 -.455E-04 0.172E-03
   0.358E+01 0.244E+02 0.305E+02   -.285E+01 -.290E+02 -.353E+02   -.728E+00 0.465E+01 0.479E+01   0.486E-03 -.569E-03 -.250E-03
   -.360E+01 -.243E+02 0.305E+02   0.287E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.515E-04 0.169E-04 0.243E-03
   0.360E+01 -.244E+02 0.305E+02   -.287E+01 0.290E+02 -.352E+02   -.728E+00 -.464E+01 0.479E+01   -.538E-04 -.236E-04 -.104E-03
   -.361E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.818E-04 0.785E-05 0.176E-03
   -.390E+02 0.810E+00 -.191E+02   0.438E+02 -.180E+01 0.236E+02   -.472E+01 0.995E+00 -.457E+01   0.196E-03 0.611E-04 0.315E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.157E-04 0.426E-05 -.437E-05
   -.389E+02 -.802E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.125E-03 -.136E-04 -.155E-04
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.740E-04 -.157E-04 0.596E-04
   0.224E+02 -.365E+02 -.286E+02   -.233E+02 0.426E+02 0.321E+02   0.885E+00 -.613E+01 -.345E+01   0.221E-03 0.103E-02 0.719E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.431E-04 0.281E-04 -.645E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.111E-03 -.767E-05 -.317E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.382E-05 -.705E-04 -.279E-04
   0.161E+02 0.323E+02 -.306E+02   -.157E+02 -.376E+02 0.353E+02   -.378E+00 0.529E+01 -.468E+01   0.427E-03 -.665E-03 0.761E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.367E-04 0.272E-05 -.113E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.124E-03 -.537E-04 -.385E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.308E-05 0.371E-04 -.459E-04
   -.522E+02 0.206E+00 0.472E+02   0.574E+02 0.267E+00 -.503E+02   -.507E+01 -.479E+00 0.304E+01   0.445E-02 0.834E-05 0.673E-02
   0.511E+02 -.347E+00 0.463E+02   -.561E+02 -.113E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.149E-03 0.814E-04 0.980E-03
   -.511E+02 -.346E+00 0.463E+02   0.561E+02 -.114E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   -.250E-03 -.368E-04 -.314E-03
   0.511E+02 0.347E+00 0.463E+02   -.560E+02 0.113E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.431E-03 -.752E-04 0.776E-03
   0.141E+03 0.201E+02 0.327E+01   -.169E+03 -.250E+02 -.186E+02   0.274E+02 0.497E+01 0.154E+02   0.462E-02 -.241E-03 0.119E-02
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.320E-03 0.838E-04 0.223E-03
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.523E-03 -.129E-03 -.249E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.339E-04 -.653E-04 0.226E-03
   -.311E+02 0.555E+01 -.117E+01   0.304E+02 -.569E+01 0.105E+01   0.643E+00 0.146E+00 0.115E+00   -.370E-03 0.325E-03 -.151E-02
   0.308E+02 -.555E+01 -.109E+01   -.302E+02 0.569E+01 0.964E+00   -.638E+00 -.144E+00 0.117E+00   0.139E-02 0.339E-03 0.136E-02
   -.310E+02 -.555E+01 -.108E+01   0.303E+02 0.569E+01 0.962E+00   0.641E+00 -.146E+00 0.114E+00   -.498E-03 -.280E-03 -.331E-02
   0.311E+02 0.555E+01 -.113E+01   -.304E+02 -.569E+01 0.100E+01   -.646E+00 0.142E+00 0.119E+00   -.144E-02 -.106E-02 0.294E-02
 -----------------------------------------------------------------------------------------------
   0.829E-01 -.130E-03 -.869E+02   -.110E-12 -.245E-12 0.258E-13   -.967E-01 0.104E-02 0.868E+02   0.990E-02 -.460E-03 0.798E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008192      0.000144      0.001420
      5.85174      4.41008      7.77832         0.008503     -0.001129      0.003125
      7.23227      0.58482      2.05292        -0.008371     -0.000455      0.002500
      1.49040      7.06570      7.77832         0.008558      0.000718      0.002654
      1.17849      1.78907      2.03720        -0.002810      0.005957      0.002070
      7.54419      5.86146      7.76259         0.001592     -0.006537      0.003012
      5.53982      2.03619      2.03720        -0.002154     -0.006355      0.003256
      3.18285      5.61433      7.76259         0.002707      0.006584      0.002110
      3.88750      5.58035      0.47905        -0.001515      0.001218     -0.001562
      4.83517      2.07017      6.20445         0.001454     -0.001264     -0.001122
      8.24884      5.89543      0.47905        -0.001039     -0.001381     -0.001018
      0.47384      1.75509      6.20445         0.004280     -0.002405      0.001348
      2.19921      7.04183      0.44383         0.003046     -0.000435     -0.001146
      6.52346      0.60869      6.16923        -0.003221      0.000252     -0.000721
      6.56055      4.43396      0.44383         0.003155      0.000281     -0.000583
      2.16213      3.21657      6.16923        -0.003415      0.000139     -0.000463
      4.95944      4.93485      3.06032         0.002434     -0.004402     -0.005515
      3.76324      2.71567      8.78572        -0.001758      0.004511     -0.006449
      0.59810      6.54093      3.06032         0.001909      0.002531     -0.006490
      8.12457      1.10959      8.78572        -0.001941     -0.004540     -0.005718
      4.40000      4.87738      5.22096         0.000296     -0.006238      0.002306
      4.32268      2.77314     10.94636         0.000133      0.006200      0.002280
      0.03866      6.59841      5.22096         0.000614      0.008434      0.002004
      8.68401      1.05212     10.94636         0.000189     -0.006105      0.001664
      2.37244      2.12406      1.73943         0.015308     -0.016209     -0.014123
      6.35023      5.52646      7.46483        -0.014533      0.017170     -0.014181
      6.73378      1.70120      1.73943         0.015014      0.016114     -0.013450
      1.98889      5.94933      7.46483        -0.015339     -0.016961     -0.014728
      2.81168      6.04831      0.95156        -0.005462     -0.007045      0.013260
      5.91099      1.60222      6.67695         0.005698      0.007582      0.013589
      7.17302      5.42748      0.95156        -0.005625      0.007255      0.013480
      1.54966      2.22304      6.67695         0.004200     -0.008777      0.013603
      4.70718      4.30298      4.13649        -0.001098      0.014441      0.005579
      4.01549      3.34754      9.86189         0.000938     -0.014418      0.005502
      0.34584      7.17281      4.13649        -0.001328     -0.012985      0.007449
      8.37683      0.47772      9.86189         0.000746      0.014256      0.005027
      2.98832      1.39735      1.17067        -0.000974      0.002154      0.001130
      5.73435      6.25318      6.89606         0.001049     -0.002279      0.001128
      7.34966      2.42791      1.17067        -0.000952     -0.002195      0.001098
      1.37301      5.22261      6.89606         0.000980      0.002117      0.000944
      2.37727      5.57205      1.85315         0.000360      0.001116     -0.000487
      6.34540      2.07847      7.57855        -0.000232     -0.001162     -0.000505
      6.73861      5.90374      1.85315         0.000386     -0.001144     -0.000512
      1.98406      1.74679      7.57855        -0.000031      0.001201     -0.000380
      4.76269      3.19589      4.11436        -0.000120      0.000869     -0.001229
      3.95998      4.45464      9.83976         0.000235     -0.000929     -0.001152
      0.40136      0.62937      4.11436        -0.000103     -0.001201     -0.001446
      8.32132      7.02115      9.83976         0.000253      0.000932     -0.001133
      0.71609      4.85159      3.46300         0.006676      0.003446     -0.002931
      8.00658      2.79893      9.18840         0.000830     -0.002382      0.001343
      5.07743      6.62420      3.46300        -0.000677     -0.002352      0.001429
      3.64524      1.02633      9.18840         0.000747      0.002386      0.001393
      0.74117      3.15247      3.13074         0.004072      0.010930      0.004071
      7.98150      4.49805      8.85614         0.002959     -0.007650      0.007871
      5.10251      0.67279      3.13074        -0.002721     -0.007426      0.007744
      3.62016      6.97773      8.85614         0.002864      0.007583      0.007874
      1.38574      3.72703      4.60455         0.022672      0.006463     -0.023100
      7.33694      3.92350     10.32994         0.002722     -0.002643     -0.006764
      5.74708      0.09823      4.60455        -0.002643     -0.002723     -0.007056
      2.97560      7.55229     10.32994         0.002713      0.002624     -0.006767
      7.95018      4.68042      4.99747         0.026286     -0.033076     -0.031032
      0.77249      2.97011     10.72287        -0.003410      0.003696     -0.001555
      3.58884      6.79537      4.99747         0.003530      0.003727     -0.001611
      5.13383      0.85515     10.72287        -0.003523     -0.003793     -0.001535
      8.13240      3.03149      5.17369         0.025957     -0.003052     -0.009801
      0.59027      4.61903     10.89909         0.000750     -0.006638     -0.003778
      3.77106      0.79377      5.17369        -0.000813     -0.006692     -0.003924
      4.95161      6.85675     10.89909         0.000649      0.006688     -0.003757
      0.63090      3.88174      3.88237         0.145982     -0.004998     -0.023181
      8.09177      3.76879      9.60776        -0.008931      0.005316     -0.001524
      4.99224      7.59405      3.88237         0.009125      0.005268     -0.001431
      3.73043      0.05648      9.60776        -0.009150     -0.005286     -0.001276
      8.05331      3.79255      4.47702        -0.240890      0.030511      0.078741
      0.67686      3.85797     10.20242         0.010250      0.004085      0.003651
      3.68447      0.03271      4.47702        -0.010151      0.004159      0.003810
      5.03820      7.61781     10.20242         0.010659     -0.004125      0.003084
      4.72373      3.82033      1.26521         0.000255      0.000472     -0.001666
      3.99894      3.83020      6.99060        -0.001707     -0.000890     -0.001977
      0.36239      0.00493      1.26521         0.000703     -0.000497     -0.001199
      8.36028      7.64559      6.99060         0.000391      0.001245     -0.002574
 -----------------------------------------------------------------------------------
    total drift:                               -0.003912      0.000451     -0.160386


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62098469 eV

  energy  without entropy=     -482.63852447  energy(sigma->0) =     -482.62683129

 d Force = 0.6628931E-03[-0.198E-02, 0.331E-02]  d Energy = 0.6706883E-03-0.780E-05
 d Force =-0.1630120E+01[-0.165E+01,-0.161E+01]  d Ewald  =-0.1630084E+01-0.364E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  61/ 66
  Displacement:        1/  2
  Total:             121/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.91: real time    0.91
     LOOP+:  cpu time   39.50: real time   41.18


----------------------------------------- Iteration  123(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.76: real time    4.76
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.85: real time    4.86

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.8448672E-03  (-0.6291430E-01)
 number of electron     312.0020618 magnetization 
 augmentation part       51.5843954 magnetization 

 Broyden mixing:
  rms(total) = 0.25935E-01    rms(broyden)= 0.25822E-01
  rms(prec ) = 0.29291E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.35915502
  -Hartree energ DENC   =    -10131.73379924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32763005
  PAW double counting   =     28147.05615843   -28908.20028304
  entropy T*S    EENTRO =         0.01730054
  eigenvalues    EBANDS =     -2544.11887886
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62182867 eV

  energy without entropy =     -482.63912921  energy(sigma->0) =     -482.62759552


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  123(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.48: real time    5.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.57: real time    5.58

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.6065218E-03  (-0.4835279E-03)
 number of electron     312.0020617 magnetization 
 augmentation part       51.5851495 magnetization 

 Broyden mixing:
  rms(total) = 0.12650E-01    rms(broyden)= 0.12635E-01
  rms(prec ) = 0.13752E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4777
  1.4777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.35915502
  -Hartree energ DENC   =    -10131.47508461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.31190510
  PAW double counting   =     28143.96669099   -28905.10920112
  entropy T*S    EENTRO =         0.01700257
  eigenvalues    EBANDS =     -2544.36257853
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62122215 eV

  energy without entropy =     -482.63822472  energy(sigma->0) =     -482.62688967


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  123(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.40: real time    5.41
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.48: real time    5.50

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.5827792E-04  (-0.7169500E-04)
 number of electron     312.0020617 magnetization 
 augmentation part       51.5851176 magnetization 

 Broyden mixing:
  rms(total) = 0.59797E-02    rms(broyden)= 0.59765E-02
  rms(prec ) = 0.63056E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5056
  1.2916  1.7196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.35915502
  -Hartree energ DENC   =    -10131.42244203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.30847866
  PAW double counting   =     28140.48503856   -28901.62896119
  entropy T*S    EENTRO =         0.01694564
  eigenvalues    EBANDS =     -2544.41026697
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62116387 eV

  energy without entropy =     -482.63810951  energy(sigma->0) =     -482.62681242


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  123(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.41: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.49: real time    5.50

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) :-0.3174041E-05  (-0.6981902E-05)
 number of electron     312.0020617 magnetization 
 augmentation part       51.5851022 magnetization 

 Broyden mixing:
  rms(total) = 0.25625E-02    rms(broyden)= 0.25621E-02
  rms(prec ) = 0.26449E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6736
  2.5009  1.2599  1.2599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.35915502
  -Hartree energ DENC   =    -10131.44744615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.30936509
  PAW double counting   =     28138.21278500   -28899.35230520
  entropy T*S    EENTRO =         0.01698662
  eigenvalues    EBANDS =     -2544.39059586
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62116704 eV

  energy without entropy =     -482.63815367  energy(sigma->0) =     -482.62682925


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  123(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.48: real time    5.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.56: real time    5.57

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.2559407E-05  (-0.9949948E-06)
 number of electron     312.0020617 magnetization 
 augmentation part       51.5851498 magnetization 

 Broyden mixing:
  rms(total) = 0.35544E-03    rms(broyden)= 0.35531E-03
  rms(prec ) = 0.42437E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5047
  2.4601  1.3078  1.3078  0.9431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.35915502
  -Hartree energ DENC   =    -10131.44474137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.30899927
  PAW double counting   =     28136.77461056   -28897.91067784
  entropy T*S    EENTRO =         0.01698639
  eigenvalues    EBANDS =     -2544.39639007
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62116960 eV

  energy without entropy =     -482.63815600  energy(sigma->0) =     -482.62683174


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  123(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.76: real time    5.77
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.80: real time    5.82

 eigenvalue-minimisations  :  4968
 total energy-change (2. order) : 0.1133935E-06  (-0.1355344E-06)
 number of electron     312.0020617 magnetization 
 augmentation part       51.5851498 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10620.35915502
  -Hartree energ DENC   =    -10131.44643206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.30910322
  PAW double counting   =     28136.76502110   -28897.90149981
  entropy T*S    EENTRO =         0.01698235
  eigenvalues    EBANDS =     -2544.39438774
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62116949 eV

  energy without entropy =     -482.63815184  energy(sigma->0) =     -482.62683027


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8696
   2-  1s   -505.8682
   3-  1s   -505.8692
   4-  1s   -505.8688
   5-  1s   -506.0269
   6-  1s   -506.0261
   7-  1s   -506.0267
   8-  1s   -506.0265
   9-  1s   -506.0320
  10-  1s   -506.0310
  11-  1s   -506.0315
  12-  1s   -506.0342
  13-  1s   -506.1469
  14-  1s   -506.1460
  15-  1s   -506.1464
  16-  1s   -506.1477
  17-  1s   -505.9732
  18-  1s   -505.9737
  19-  1s   -505.9733
  20-  1s   -505.9736
  21-  1s   -505.9157
  22-  1s   -505.9160
  23-  1s   -505.9171
  24-  1s   -505.9156
  25-  1s   -267.2575
  26-  1s   -267.2565
  27-  1s   -267.2571
  28-  1s   -267.2572
  29-  1s   -267.3740
  30-  1s   -267.3733
  31-  1s   -267.3737
  32-  1s   -267.3756
  33-  1s   -267.2745
  34-  1s   -267.2748
  35-  1s   -267.2754
  36-  1s   -267.2746
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3137
  70-  1s   -378.3139
  71-  1s   -378.3139
  72-  1s   -378.3142
  73-  1s   -376.6389
  74-  1s   -376.6135
  75-  1s   -376.6135
  76-  1s   -376.6138
  77-  1s  -9518.5429  2s  -1151.9869  2p   -997.6372  3s   -123.5713  3p    -77.7687
     
  78-  1s  -9518.5421  2s  -1151.9862  2p   -997.6365  3s   -123.5707  3p    -77.7681
     
  79-  1s  -9518.5427  2s  -1151.9868  2p   -997.6370  3s   -123.5712  3p    -77.7686
     
  80-  1s  -9518.5425  2s  -1151.9865  2p   -997.6368  3s   -123.5710  3p    -77.7684
     

 E-fermi :  -0.6836     XC(G=0):  -8.6687     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0693      2.00000
      2     -22.0259      2.00000
      3     -21.9416      2.00000
      4     -21.9397      2.00000
      5     -21.8682      2.00000
      6     -21.8673      2.00000
      7     -21.8347      2.00000
      8     -21.8227      2.00000
      9     -21.8082      2.00000
     10     -21.7897      2.00000
     11     -21.7840      2.00000
     12     -21.7670      2.00000
     13     -20.0394      2.00000
     14     -20.0330      2.00000
     15     -20.0311      2.00000
     16     -19.9875      2.00000
     17     -19.8447      2.00000
     18     -19.7949      2.00000
     19     -19.6584      2.00000
     20     -19.6540      2.00000
     21     -19.5991      2.00000
     22     -19.5807      2.00000
     23     -19.5558      2.00000
     24     -19.5421      2.00000
     25     -19.5179      2.00000
     26     -19.4681      2.00000
     27     -19.4670      2.00000
     28     -19.4647      2.00000
     29     -14.4851      2.00000
     30     -14.4686      2.00000
     31     -14.4639      2.00000
     32     -14.4610      2.00000
     33      -9.9358      2.00000
     34      -9.8821      2.00000
     35      -9.8629      2.00000
     36      -9.8041      2.00000
     37      -9.7406      2.00000
     38      -9.6698      2.00000
     39      -9.5964      2.00000
     40      -9.5906      2.00000
     41      -9.2696      2.00000
     42      -9.1521      2.00000
     43      -9.1298      2.00000
     44      -9.0383      2.00000
     45      -8.5973      2.00000
     46      -8.5943      2.00000
     47      -8.5871      2.00000
     48      -8.5661      2.00000
     49      -8.5214      2.00000
     50      -8.5203      2.00000
     51      -8.2593      2.00000
     52      -8.2426      2.00000
     53      -8.2294      2.00000
     54      -8.2197      2.00000
     55      -7.8143      2.00000
     56      -7.6431      2.00000
     57      -7.6277      2.00000
     58      -7.6087      2.00000
     59      -7.5374      2.00000
     60      -7.4403      2.00000
     61      -7.4280      2.00000
     62      -7.4170      2.00000
     63      -7.3514      2.00000
     64      -7.3352      2.00000
     65      -7.1482      2.00000
     66      -7.1335      2.00000
     67      -7.1146      2.00000
     68      -7.0408      2.00000
     69      -6.8046      2.00000
     70      -6.7697      2.00000
     71      -6.7387      2.00000
     72      -6.7284      2.00000
     73      -6.6519      2.00000
     74      -6.5491      2.00000
     75      -6.4861      2.00000
     76      -6.3976      2.00000
     77      -6.2655      2.00000
     78      -6.2067      2.00000
     79      -6.1100      2.00000
     80      -6.0828      2.00000
     81      -6.0534      2.00000
     82      -5.9078      2.00000
     83      -5.7574      2.00000
     84      -5.7164      2.00000
     85      -5.6818      2.00000
     86      -5.5983      2.00000
     87      -5.5755      2.00000
     88      -5.5554      2.00000
     89      -5.4950      2.00000
     90      -5.4484      2.00000
     91      -5.4177      2.00000
     92      -5.4022      2.00000
     93      -5.3026      2.00000
     94      -5.2358      2.00000
     95      -5.1436      2.00000
     96      -5.0671      2.00000
     97      -4.9865      2.00000
     98      -4.9593      2.00000
     99      -4.8249      2.00000
    100      -4.7694      2.00000
    101      -4.7545      2.00000
    102      -4.6327      2.00000
    103      -4.5848      2.00000
    104      -4.5691      2.00000
    105      -4.5179      2.00000
    106      -4.4816      2.00000
    107      -4.4389      2.00000
    108      -4.4187      2.00000
    109      -4.2602      2.00000
    110      -4.2427      2.00000
    111      -4.2035      2.00000
    112      -4.1357      2.00000
    113      -4.0994      2.00000
    114      -3.8956      2.00000
    115      -3.7721      2.00000
    116      -3.7669      2.00000
    117      -3.7463      2.00000
    118      -3.3497      2.00000
    119      -2.9818      2.00000
    120      -2.8439      2.00000
    121      -2.8104      2.00000
    122      -2.7218      2.00000
    123      -2.6724      2.00000
    124      -2.6623      2.00000
    125      -2.5902      2.00000
    126      -2.5050      2.00000
    127      -2.4765      2.00000
    128      -2.4441      2.00000
    129      -2.3613      2.00000
    130      -2.3132      2.00000
    131      -2.2924      2.00000
    132      -2.2892      2.00000
    133      -2.2024      2.00000
    134      -2.1679      2.00000
    135      -2.1076      2.00000
    136      -2.0875      2.00000
    137      -2.0758      2.00000
    138      -2.0557      2.00000
    139      -1.8707      2.00000
    140      -1.8644      2.00000
    141      -1.8266      2.00000
    142      -1.6538      2.00000
    143      -1.6413      2.00000
    144      -1.6299      2.00000
    145      -1.3538      2.00000
    146      -1.3079      2.00000
    147      -1.3057      2.00000
    148      -1.2484      2.00000
    149      -1.2417      2.00000
    150      -1.2190      2.00000
    151      -1.1675      2.00000
    152      -1.0626      2.00000
    153      -1.0319      2.00001
    154      -0.8155      2.06852
    155      -0.7472      1.87100
    156      -0.6982      1.24369
    157       3.5925      0.00000
    158       3.6313      0.00000
    159       3.6916      0.00000
    160       3.7631      0.00000
    161       3.7826      0.00000
    162       3.8890      0.00000
    163       4.0245      0.00000
    164       4.0733      0.00000
    165       4.1128      0.00000
    166       4.1259      0.00000
    167       4.2119      0.00000
    168       4.3918      0.00000
    169       4.6194      0.00000
    170       5.1040      0.00000
    171       5.6957      0.00000
    172       5.8570      0.00000
    173       6.0727      0.00000
    174       6.1377      0.00000
    175       6.3151      0.00000
    176       6.3939      0.00000
    177       6.5786      0.00000
    178       6.5944      0.00000
    179       6.7146      0.00000
    180       6.7672      0.00000
    181       6.8599      0.00000
    182       7.1055      0.00000
    183       7.1321      0.00000
    184       7.4062      0.00000
    185       7.4670      0.00000
    186       7.6089      0.00000
    187       7.7255      0.00000
    188       7.7433      0.00000
    189       7.8637      0.00000
    190       7.9221      0.00000
    191       8.0082      0.00000
    192       8.2297      0.00000
    193       8.2318      0.00000
    194       8.2591      0.00000
    195       8.3166      0.00000
    196       8.4377      0.00000
    197       8.5469      0.00000
    198       8.6954      0.00000
    199       8.7327      0.00000
    200       8.7574      0.00000
    201       8.9232      0.00000
    202       9.0850      0.00000
    203       9.2602      0.00000
    204       9.2758      0.00000
    205       9.2812      0.00000
    206       9.3805      0.00000
    207       9.4439      0.00000
    208       9.5970      0.00000
    209       9.7451      0.00000
    210       9.7465      0.00000
    211       9.7595      0.00000
    212       9.9035      0.00000
    213       9.9980      0.00000
    214      10.1724      0.00000
    215      10.1814      0.00000
    216      10.1917      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0431      2.00000
      2     -22.0047      2.00000
      3     -21.9827      2.00000
      4     -21.9603      2.00000
      5     -21.8559      2.00000
      6     -21.8534      2.00000
      7     -21.8358      2.00000
      8     -21.8292      2.00000
      9     -21.8067      2.00000
     10     -21.7994      2.00000
     11     -21.7813      2.00000
     12     -21.7713      2.00000
     13     -20.0371      2.00000
     14     -20.0335      2.00000
     15     -20.0321      2.00000
     16     -19.9874      2.00000
     17     -19.8030      2.00000
     18     -19.7601      2.00000
     19     -19.7127      2.00000
     20     -19.6907      2.00000
     21     -19.5780      2.00000
     22     -19.5603      2.00000
     23     -19.5499      2.00000
     24     -19.5414      2.00000
     25     -19.5148      2.00000
     26     -19.4886      2.00000
     27     -19.4728      2.00000
     28     -19.4715      2.00000
     29     -14.4844      2.00000
     30     -14.4666      2.00000
     31     -14.4643      2.00000
     32     -14.4627      2.00000
     33      -9.9197      2.00000
     34      -9.8898      2.00000
     35      -9.8376      2.00000
     36      -9.8085      2.00000
     37      -9.7186      2.00000
     38      -9.6554      2.00000
     39      -9.6421      2.00000
     40      -9.6171      2.00000
     41      -9.2388      2.00000
     42      -9.1811      2.00000
     43      -9.0568      2.00000
     44      -9.0239      2.00000
     45      -8.6103      2.00000
     46      -8.6000      2.00000
     47      -8.5850      2.00000
     48      -8.5732      2.00000
     49      -8.4763      2.00000
     50      -8.4155      2.00000
     51      -8.2974      2.00000
     52      -8.2566      2.00000
     53      -8.2411      2.00000
     54      -8.1869      2.00000
     55      -8.1088      2.00000
     56      -7.9644      2.00000
     57      -7.5894      2.00000
     58      -7.5249      2.00000
     59      -7.4509      2.00000
     60      -7.4180      2.00000
     61      -7.4161      2.00000
     62      -7.3905      2.00000
     63      -7.3851      2.00000
     64      -7.3540      2.00000
     65      -7.1366      2.00000
     66      -7.1215      2.00000
     67      -7.0752      2.00000
     68      -7.0443      2.00000
     69      -6.7837      2.00000
     70      -6.7303      2.00000
     71      -6.6839      2.00000
     72      -6.6356      2.00000
     73      -6.5886      2.00000
     74      -6.5626      2.00000
     75      -6.4220      2.00000
     76      -6.3951      2.00000
     77      -6.3057      2.00000
     78      -6.2464      2.00000
     79      -6.2124      2.00000
     80      -6.1385      2.00000
     81      -5.9825      2.00000
     82      -5.8486      2.00000
     83      -5.8420      2.00000
     84      -5.7270      2.00000
     85      -5.6909      2.00000
     86      -5.6166      2.00000
     87      -5.5832      2.00000
     88      -5.5572      2.00000
     89      -5.5079      2.00000
     90      -5.4912      2.00000
     91      -5.4293      2.00000
     92      -5.4172      2.00000
     93      -5.1956      2.00000
     94      -5.1630      2.00000
     95      -5.1490      2.00000
     96      -5.0755      2.00000
     97      -4.8647      2.00000
     98      -4.8108      2.00000
     99      -4.7859      2.00000
    100      -4.6895      2.00000
    101      -4.6791      2.00000
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    106      -4.5111      2.00000
    107      -4.4945      2.00000
    108      -4.4371      2.00000
    109      -4.2503      2.00000
    110      -4.2285      2.00000
    111      -4.1592      2.00000
    112      -4.1437      2.00000
    113      -4.1038      2.00000
    114      -4.0446      2.00000
    115      -4.0236      2.00000
    116      -3.9780      2.00000
    117      -3.6304      2.00000
    118      -3.2885      2.00000
    119      -3.2715      2.00000
    120      -3.1068      2.00000
    121      -2.6450      2.00000
    122      -2.6421      2.00000
    123      -2.5920      2.00000
    124      -2.5395      2.00000
    125      -2.4780      2.00000
    126      -2.4317      2.00000
    127      -2.3996      2.00000
    128      -2.3957      2.00000
    129      -2.3099      2.00000
    130      -2.2703      2.00000
    131      -2.2411      2.00000
    132      -2.2001      2.00000
    133      -2.1933      2.00000
    134      -2.1638      2.00000
    135      -2.1445      2.00000
    136      -2.1195      2.00000
    137      -2.0768      2.00000
    138      -2.0135      2.00000
    139      -1.9757      2.00000
    140      -1.8600      2.00000
    141      -1.8552      2.00000
    142      -1.7261      2.00000
    143      -1.6651      2.00000
    144      -1.6591      2.00000
    145      -1.3674      2.00000
    146      -1.2972      2.00000
    147      -1.2884      2.00000
    148      -1.2711      2.00000
    149      -1.1906      2.00000
    150      -1.1840      2.00000
    151      -1.0973      2.00000
    152      -1.0399      2.00001
    153      -0.9954      2.00010
    154      -0.9065      2.00714
    155      -0.8512      2.03924
    156      -0.8237      2.06349
    157       3.6025      0.00000
    158       3.6735      0.00000
    159       3.7484      0.00000
    160       3.8153      0.00000
    161       3.8482      0.00000
    162       3.8716      0.00000
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    165       4.0919      0.00000
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    167       4.2197      0.00000
    168       4.3337      0.00000
    169       4.8231      0.00000
    170       5.2833      0.00000
    171       5.2935      0.00000
    172       5.6470      0.00000
    173       6.0283      0.00000
    174       6.0878      0.00000
    175       6.2537      0.00000
    176       6.2976      0.00000
    177       6.5863      0.00000
    178       6.6031      0.00000
    179       6.7448      0.00000
    180       6.8538      0.00000
    181       6.9324      0.00000
    182       7.0499      0.00000
    183       7.1310      0.00000
    184       7.2943      0.00000
    185       7.4359      0.00000
    186       7.5801      0.00000
    187       7.6247      0.00000
    188       7.8728      0.00000
    189       7.9592      0.00000
    190       7.9940      0.00000
    191       8.1609      0.00000
    192       8.1939      0.00000
    193       8.3426      0.00000
    194       8.4204      0.00000
    195       8.4632      0.00000
    196       8.5216      0.00000
    197       8.6195      0.00000
    198       8.6976      0.00000
    199       8.7895      0.00000
    200       8.9003      0.00000
    201       9.0004      0.00000
    202       9.1227      0.00000
    203       9.1605      0.00000
    204       9.2222      0.00000
    205       9.2468      0.00000
    206       9.2975      0.00000
    207       9.3234      0.00000
    208       9.5386      0.00000
    209       9.6540      0.00000
    210       9.7181      0.00000
    211       9.9639      0.00000
    212      10.0198      0.00000
    213      10.0675      0.00000
    214      10.0983      0.00000
    215      10.1435      0.00000
    216      10.1592      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0387      2.00000
      2     -22.0118      2.00000
      3     -21.9326      2.00000
      4     -21.9311      2.00000
      5     -21.9001      2.00000
      6     -21.8935      2.00000
      7     -21.8293      2.00000
      8     -21.8234      2.00000
      9     -21.8064      2.00000
     10     -21.7989      2.00000
     11     -21.7886      2.00000
     12     -21.7736      2.00000
     13     -20.0353      2.00000
     14     -20.0320      2.00000
     15     -20.0315      2.00000
     16     -19.9857      2.00000
     17     -19.8127      2.00000
     18     -19.7781      2.00000
     19     -19.6552      2.00000
     20     -19.6463      2.00000
     21     -19.6372      2.00000
     22     -19.6324      2.00000
     23     -19.5340      2.00000
     24     -19.5306      2.00000
     25     -19.4983      2.00000
     26     -19.4777      2.00000
     27     -19.4728      2.00000
     28     -19.4708      2.00000
     29     -14.4843      2.00000
     30     -14.4665      2.00000
     31     -14.4642      2.00000
     32     -14.4626      2.00000
     33      -9.8437      2.00000
     34      -9.7938      2.00000
     35      -9.7731      2.00000
     36      -9.7052      2.00000
     37      -9.6736      2.00000
     38      -9.6361      2.00000
     39      -9.5724      2.00000
     40      -9.5260      2.00000
     41      -9.4216      2.00000
     42      -9.2913      2.00000
     43      -9.2444      2.00000
     44      -9.2031      2.00000
     45      -8.7053      2.00000
     46      -8.6934      2.00000
     47      -8.5765      2.00000
     48      -8.5702      2.00000
     49      -8.4429      2.00000
     50      -8.4276      2.00000
     51      -8.2608      2.00000
     52      -8.2556      2.00000
     53      -8.2101      2.00000
     54      -8.1803      2.00000
     55      -8.0512      2.00000
     56      -7.9370      2.00000
     57      -7.5535      2.00000
     58      -7.5169      2.00000
     59      -7.4871      2.00000
     60      -7.4592      2.00000
     61      -7.4214      2.00000
     62      -7.3785      2.00000
     63      -7.3580      2.00000
     64      -7.3407      2.00000
     65      -7.1009      2.00000
     66      -7.0920      2.00000
     67      -7.0584      2.00000
     68      -7.0293      2.00000
     69      -6.7311      2.00000
     70      -6.6748      2.00000
     71      -6.6702      2.00000
     72      -6.6219      2.00000
     73      -6.5945      2.00000
     74      -6.5836      2.00000
     75      -6.4892      2.00000
     76      -6.4866      2.00000
     77      -6.3047      2.00000
     78      -6.3005      2.00000
     79      -6.2247      2.00000
     80      -6.2180      2.00000
     81      -6.0015      2.00000
     82      -5.9207      2.00000
     83      -5.7780      2.00000
     84      -5.7518      2.00000
     85      -5.6540      2.00000
     86      -5.5926      2.00000
     87      -5.5792      2.00000
     88      -5.5469      2.00000
     89      -5.5110      2.00000
     90      -5.4613      2.00000
     91      -5.4117      2.00000
     92      -5.3727      2.00000
     93      -5.2142      2.00000
     94      -5.1984      2.00000
     95      -5.1009      2.00000
     96      -5.0979      2.00000
     97      -4.8519      2.00000
     98      -4.8306      2.00000
     99      -4.7708      2.00000
    100      -4.7230      2.00000
    101      -4.6758      2.00000
    102      -4.6623      2.00000
    103      -4.6120      2.00000
    104      -4.5609      2.00000
    105      -4.5475      2.00000
    106      -4.5120      2.00000
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    109      -4.2613      2.00000
    110      -4.2405      2.00000
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    112      -4.2025      2.00000
    113      -4.1594      2.00000
    114      -4.0603      2.00000
    115      -4.0580      2.00000
    116      -4.0018      2.00000
    117      -3.4910      2.00000
    118      -3.2126      2.00000
    119      -3.0641      2.00000
    120      -2.9917      2.00000
    121      -2.6183      2.00000
    122      -2.6126      2.00000
    123      -2.5434      2.00000
    124      -2.5335      2.00000
    125      -2.4466      2.00000
    126      -2.4230      2.00000
    127      -2.4092      2.00000
    128      -2.3030      2.00000
    129      -2.3019      2.00000
    130      -2.2635      2.00000
    131      -2.2496      2.00000
    132      -2.1936      2.00000
    133      -2.1836      2.00000
    134      -2.1642      2.00000
    135      -2.1167      2.00000
    136      -2.1048      2.00000
    137      -2.0173      2.00000
    138      -2.0168      2.00000
    139      -1.9461      2.00000
    140      -1.9211      2.00000
    141      -1.8358      2.00000
    142      -1.8181      2.00000
    143      -1.7745      2.00000
    144      -1.7219      2.00000
    145      -1.4796      2.00000
    146      -1.4490      2.00000
    147      -1.2756      2.00000
    148      -1.2696      2.00000
    149      -1.1786      2.00000
    150      -1.1521      2.00000
    151      -1.0687      2.00000
    152      -1.0299      2.00001
    153      -1.0083      2.00004
    154      -0.8864      2.01463
    155      -0.8664      2.02679
    156      -0.8243      2.06307
    157       3.5484      0.00000
    158       3.5729      0.00000
    159       3.7213      0.00000
    160       3.7608      0.00000
    161       3.8021      0.00000
    162       3.8603      0.00000
    163       3.9230      0.00000
    164       3.9591      0.00000
    165       4.1970      0.00000
    166       4.2071      0.00000
    167       4.2895      0.00000
    168       4.3675      0.00000
    169       4.9107      0.00000
    170       5.3483      0.00000
    171       5.5830      0.00000
    172       5.7653      0.00000
    173       6.0272      0.00000
    174       6.1403      0.00000
    175       6.1571      0.00000
    176       6.3065      0.00000
    177       6.3340      0.00000
    178       6.4093      0.00000
    179       6.5681      0.00000
    180       6.7027      0.00000
    181       6.9471      0.00000
    182       6.9728      0.00000
    183       7.1233      0.00000
    184       7.1961      0.00000
    185       7.6604      0.00000
    186       7.6805      0.00000
    187       7.8118      0.00000
    188       7.9192      0.00000
    189       7.9336      0.00000
    190       8.0521      0.00000
    191       8.0834      0.00000
    192       8.1250      0.00000
    193       8.2228      0.00000
    194       8.2303      0.00000
    195       8.3832      0.00000
    196       8.5036      0.00000
    197       8.5320      0.00000
    198       8.6677      0.00000
    199       8.8098      0.00000
    200       8.8935      0.00000
    201       8.9008      0.00000
    202       9.0838      0.00000
    203       9.1805      0.00000
    204       9.2047      0.00000
    205       9.2530      0.00000
    206       9.4719      0.00000
    207       9.5555      0.00000
    208       9.6829      0.00000
    209       9.7490      0.00000
    210       9.8051      0.00000
    211       9.8845      0.00000
    212       9.9222      0.00000
    213       9.9915      0.00000
    214      10.0900      0.00000
    215      10.1239      0.00000
    216      10.2158      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0168      2.00000
      2     -21.9938      2.00000
      3     -21.9658      2.00000
      4     -21.9526      2.00000
      5     -21.8777      2.00000
      6     -21.8759      2.00000
      7     -21.8423      2.00000
      8     -21.8351      2.00000
      9     -21.8118      2.00000
     10     -21.8010      2.00000
     11     -21.7848      2.00000
     12     -21.7755      2.00000
     13     -20.0343      2.00000
     14     -20.0326      2.00000
     15     -20.0314      2.00000
     16     -19.9855      2.00000
     17     -19.7777      2.00000
     18     -19.7494      2.00000
     19     -19.6996      2.00000
     20     -19.6828      2.00000
     21     -19.6021      2.00000
     22     -19.6011      2.00000
     23     -19.5470      2.00000
     24     -19.5447      2.00000
     25     -19.5058      2.00000
     26     -19.5004      2.00000
     27     -19.4682      2.00000
     28     -19.4636      2.00000
     29     -14.4841      2.00000
     30     -14.4655      2.00000
     31     -14.4642      2.00000
     32     -14.4634      2.00000
     33      -9.8339      2.00000
     34      -9.8046      2.00000
     35      -9.7550      2.00000
     36      -9.7146      2.00000
     37      -9.6374      2.00000
     38      -9.6241      2.00000
     39      -9.5842      2.00000
     40      -9.5586      2.00000
     41      -9.3844      2.00000
     42      -9.2984      2.00000
     43      -9.2652      2.00000
     44      -9.2192      2.00000
     45      -8.7174      2.00000
     46      -8.7014      2.00000
     47      -8.5837      2.00000
     48      -8.5706      2.00000
     49      -8.4098      2.00000
     50      -8.3589      2.00000
     51      -8.3010      2.00000
     52      -8.2724      2.00000
     53      -8.2075      2.00000
     54      -8.1342      2.00000
     55      -8.1099      2.00000
     56      -7.9844      2.00000
     57      -7.5382      2.00000
     58      -7.5183      2.00000
     59      -7.4903      2.00000
     60      -7.4692      2.00000
     61      -7.3971      2.00000
     62      -7.3747      2.00000
     63      -7.3621      2.00000
     64      -7.3417      2.00000
     65      -7.0970      2.00000
     66      -7.0792      2.00000
     67      -7.0687      2.00000
     68      -7.0359      2.00000
     69      -6.7517      2.00000
     70      -6.6875      2.00000
     71      -6.6776      2.00000
     72      -6.6445      2.00000
     73      -6.5743      2.00000
     74      -6.5548      2.00000
     75      -6.4765      2.00000
     76      -6.4296      2.00000
     77      -6.3219      2.00000
     78      -6.3091      2.00000
     79      -6.2449      2.00000
     80      -6.2015      2.00000
     81      -5.9882      2.00000
     82      -5.9265      2.00000
     83      -5.8106      2.00000
     84      -5.7793      2.00000
     85      -5.6413      2.00000
     86      -5.6084      2.00000
     87      -5.5736      2.00000
     88      -5.5393      2.00000
     89      -5.5032      2.00000
     90      -5.4853      2.00000
     91      -5.4174      2.00000
     92      -5.3652      2.00000
     93      -5.2247      2.00000
     94      -5.1673      2.00000
     95      -5.1201      2.00000
     96      -5.1050      2.00000
     97      -4.8877      2.00000
     98      -4.8296      2.00000
     99      -4.7759      2.00000
    100      -4.7379      2.00000
    101      -4.6962      2.00000
    102      -4.6691      2.00000
    103      -4.6249      2.00000
    104      -4.6125      2.00000
    105      -4.5831      2.00000
    106      -4.5134      2.00000
    107      -4.4623      2.00000
    108      -4.4258      2.00000
    109      -4.2655      2.00000
    110      -4.2479      2.00000
    111      -4.2405      2.00000
    112      -4.2163      2.00000
    113      -4.1149      2.00000
    114      -4.0412      2.00000
    115      -4.0111      2.00000
    116      -3.8814      2.00000
    117      -3.3345      2.00000
    118      -3.1308      2.00000
    119      -2.9352      2.00000
    120      -2.8807      2.00000
    121      -2.8041      2.00000
    122      -2.7639      2.00000
    123      -2.6221      2.00000
    124      -2.5356      2.00000
    125      -2.4782      2.00000
    126      -2.4232      2.00000
    127      -2.3659      2.00000
    128      -2.3336      2.00000
    129      -2.2974      2.00000
    130      -2.2731      2.00000
    131      -2.2437      2.00000
    132      -2.2121      2.00000
    133      -2.1745      2.00000
    134      -2.1126      2.00000
    135      -2.0783      2.00000
    136      -2.0484      2.00000
    137      -2.0135      2.00000
    138      -1.9910      2.00000
    139      -1.9606      2.00000
    140      -1.9288      2.00000
    141      -1.8619      2.00000
    142      -1.8001      2.00000
    143      -1.7547      2.00000
    144      -1.7387      2.00000
    145      -1.4839      2.00000
    146      -1.4519      2.00000
    147      -1.3474      2.00000
    148      -1.2935      2.00000
    149      -1.2353      2.00000
    150      -1.1693      2.00000
    151      -1.1346      2.00000
    152      -1.1060      2.00000
    153      -0.9672      2.00046
    154      -0.8926      2.01183
    155      -0.8318      2.05694
    156      -0.7746      2.02607
    157       3.5956      0.00000
    158       3.6409      0.00000
    159       3.7016      0.00000
    160       3.7621      0.00000
    161       3.8260      0.00000
    162       3.8757      0.00000
    163       3.9048      0.00000
    164       3.9480      0.00000
    165       4.1308      0.00000
    166       4.2147      0.00000
    167       4.2623      0.00000
    168       4.3312      0.00000
    169       5.0674      0.00000
    170       5.4336      0.00000
    171       5.4996      0.00000
    172       5.7107      0.00000
    173       5.8448      0.00000
    174       5.9906      0.00000
    175       6.0437      0.00000
    176       6.1648      0.00000
    177       6.3436      0.00000
    178       6.3903      0.00000
    179       6.4571      0.00000
    180       6.5959      0.00000
    181       7.0542      0.00000
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    183       7.2642      0.00000
    184       7.3378      0.00000
    185       7.6630      0.00000
    186       7.7634      0.00000
    187       7.8498      0.00000
    188       7.9464      0.00000
    189       8.0346      0.00000
    190       8.0622      0.00000
    191       8.1409      0.00000
    192       8.2198      0.00000
    193       8.3361      0.00000
    194       8.3671      0.00000
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    196       8.4734      0.00000
    197       8.6096      0.00000
    198       8.6609      0.00000
    199       8.8216      0.00000
    200       8.9405      0.00000
    201       9.0498      0.00000
    202       9.1110      0.00000
    203       9.1678      0.00000
    204       9.2759      0.00000
    205       9.3036      0.00000
    206       9.4129      0.00000
    207       9.5115      0.00000
    208       9.5723      0.00000
    209       9.6609      0.00000
    210       9.7448      0.00000
    211       9.8151      0.00000
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    213       9.9879      0.00000
    214      10.0326      0.00000
    215      10.1081      0.00000
    216      10.1507      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0431      2.00000
      2     -22.0047      2.00000
      3     -21.9827      2.00000
      4     -21.9603      2.00000
      5     -21.8559      2.00000
      6     -21.8534      2.00000
      7     -21.8358      2.00000
      8     -21.8292      2.00000
      9     -21.8067      2.00000
     10     -21.7994      2.00000
     11     -21.7813      2.00000
     12     -21.7713      2.00000
     13     -20.0373      2.00000
     14     -20.0335      2.00000
     15     -20.0319      2.00000
     16     -19.9872      2.00000
     17     -19.8032      2.00000
     18     -19.7600      2.00000
     19     -19.7126      2.00000
     20     -19.6908      2.00000
     21     -19.5781      2.00000
     22     -19.5602      2.00000
     23     -19.5498      2.00000
     24     -19.5415      2.00000
     25     -19.5149      2.00000
     26     -19.4885      2.00000
     27     -19.4729      2.00000
     28     -19.4715      2.00000
     29     -14.4844      2.00000
     30     -14.4666      2.00000
     31     -14.4643      2.00000
     32     -14.4626      2.00000
     33      -9.9197      2.00000
     34      -9.8900      2.00000
     35      -9.8373      2.00000
     36      -9.8086      2.00000
     37      -9.7185      2.00000
     38      -9.6556      2.00000
     39      -9.6422      2.00000
     40      -9.6169      2.00000
     41      -9.2387      2.00000
     42      -9.1812      2.00000
     43      -9.0568      2.00000
     44      -9.0239      2.00000
     45      -8.6099      2.00000
     46      -8.6003      2.00000
     47      -8.5856      2.00000
     48      -8.5728      2.00000
     49      -8.4753      2.00000
     50      -8.4165      2.00000
     51      -8.2981      2.00000
     52      -8.2558      2.00000
     53      -8.2387      2.00000
     54      -8.1885      2.00000
     55      -8.1103      2.00000
     56      -7.9634      2.00000
     57      -7.5890      2.00000
     58      -7.5259      2.00000
     59      -7.4509      2.00000
     60      -7.4179      2.00000
     61      -7.4155      2.00000
     62      -7.3899      2.00000
     63      -7.3857      2.00000
     64      -7.3541      2.00000
     65      -7.1399      2.00000
     66      -7.1199      2.00000
     67      -7.0705      2.00000
     68      -7.0475      2.00000
     69      -6.7835      2.00000
     70      -6.7300      2.00000
     71      -6.6840      2.00000
     72      -6.6359      2.00000
     73      -6.5884      2.00000
     74      -6.5626      2.00000
     75      -6.4221      2.00000
     76      -6.3951      2.00000
     77      -6.3057      2.00000
     78      -6.2464      2.00000
     79      -6.2124      2.00000
     80      -6.1385      2.00000
     81      -5.9824      2.00000
     82      -5.8486      2.00000
     83      -5.8421      2.00000
     84      -5.7274      2.00000
     85      -5.6912      2.00000
     86      -5.6162      2.00000
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     89      -5.5079      2.00000
     90      -5.4914      2.00000
     91      -5.4291      2.00000
     92      -5.4177      2.00000
     93      -5.1960      2.00000
     94      -5.1623      2.00000
     95      -5.1488      2.00000
     96      -5.0760      2.00000
     97      -4.8646      2.00000
     98      -4.8110      2.00000
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    110      -4.2286      2.00000
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    115      -4.0236      2.00000
    116      -3.9781      2.00000
    117      -3.6304      2.00000
    118      -3.2885      2.00000
    119      -3.2714      2.00000
    120      -3.1069      2.00000
    121      -2.6444      2.00000
    122      -2.6423      2.00000
    123      -2.5925      2.00000
    124      -2.5394      2.00000
    125      -2.4779      2.00000
    126      -2.4319      2.00000
    127      -2.3999      2.00000
    128      -2.3956      2.00000
    129      -2.3095      2.00000
    130      -2.2705      2.00000
    131      -2.2410      2.00000
    132      -2.2002      2.00000
    133      -2.1933      2.00000
    134      -2.1639      2.00000
    135      -2.1443      2.00000
    136      -2.1197      2.00000
    137      -2.0767      2.00000
    138      -2.0133      2.00000
    139      -1.9754      2.00000
    140      -1.8602      2.00000
    141      -1.8552      2.00000
    142      -1.7266      2.00000
    143      -1.6651      2.00000
    144      -1.6590      2.00000
    145      -1.3670      2.00000
    146      -1.2988      2.00000
    147      -1.2884      2.00000
    148      -1.2720      2.00000
    149      -1.1888      2.00000
    150      -1.1829      2.00000
    151      -1.0961      2.00000
    152      -1.0402      2.00001
    153      -0.9974      2.00008
    154      -0.9067      2.00708
    155      -0.8505      2.03992
    156      -0.8238      2.06343
    157       3.6025      0.00000
    158       3.6736      0.00000
    159       3.7485      0.00000
    160       3.8153      0.00000
    161       3.8482      0.00000
    162       3.8716      0.00000
    163       3.9510      0.00000
    164       3.9862      0.00000
    165       4.0918      0.00000
    166       4.1531      0.00000
    167       4.2197      0.00000
    168       4.3336      0.00000
    169       4.8226      0.00000
    170       5.2844      0.00000
    171       5.2949      0.00000
    172       5.6444      0.00000
    173       6.0225      0.00000
    174       6.0902      0.00000
    175       6.2599      0.00000
    176       6.3009      0.00000
    177       6.5843      0.00000
    178       6.5986      0.00000
    179       6.7417      0.00000
    180       6.8533      0.00000
    181       6.9315      0.00000
    182       7.0486      0.00000
    183       7.1398      0.00000
    184       7.2963      0.00000
    185       7.4381      0.00000
    186       7.5792      0.00000
    187       7.6175      0.00000
    188       7.8711      0.00000
    189       7.9647      0.00000
    190       7.9912      0.00000
    191       8.1607      0.00000
    192       8.1972      0.00000
    193       8.3368      0.00000
    194       8.4201      0.00000
    195       8.4636      0.00000
    196       8.5240      0.00000
    197       8.6274      0.00000
    198       8.7009      0.00000
    199       8.7833      0.00000
    200       8.8972      0.00000
    201       8.9973      0.00000
    202       9.1229      0.00000
    203       9.1619      0.00000
    204       9.2219      0.00000
    205       9.2468      0.00000
    206       9.2964      0.00000
    207       9.3244      0.00000
    208       9.5385      0.00000
    209       9.6542      0.00000
    210       9.7188      0.00000
    211       9.9636      0.00000
    212      10.0214      0.00000
    213      10.0663      0.00000
    214      10.0982      0.00000
    215      10.1432      0.00000
    216      10.1605      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9937      2.00000
      3     -21.9659      2.00000
      4     -21.9524      2.00000
      5     -21.8779      2.00000
      6     -21.8758      2.00000
      7     -21.8424      2.00000
      8     -21.8349      2.00000
      9     -21.8117      2.00000
     10     -21.8011      2.00000
     11     -21.7850      2.00000
     12     -21.7754      2.00000
     13     -20.0345      2.00000
     14     -20.0323      2.00000
     15     -20.0314      2.00000
     16     -19.9856      2.00000
     17     -19.7780      2.00000
     18     -19.7492      2.00000
     19     -19.6998      2.00000
     20     -19.6825      2.00000
     21     -19.6024      2.00000
     22     -19.6012      2.00000
     23     -19.5468      2.00000
     24     -19.5446      2.00000
     25     -19.5057      2.00000
     26     -19.5005      2.00000
     27     -19.4684      2.00000
     28     -19.4635      2.00000
     29     -14.4841      2.00000
     30     -14.4655      2.00000
     31     -14.4643      2.00000
     32     -14.4633      2.00000
     33      -9.8338      2.00000
     34      -9.8048      2.00000
     35      -9.7549      2.00000
     36      -9.7146      2.00000
     37      -9.6371      2.00000
     38      -9.6245      2.00000
     39      -9.5843      2.00000
     40      -9.5585      2.00000
     41      -9.3843      2.00000
     42      -9.2982      2.00000
     43      -9.2653      2.00000
     44      -9.2193      2.00000
     45      -8.7133      2.00000
     46      -8.7057      2.00000
     47      -8.5799      2.00000
     48      -8.5749      2.00000
     49      -8.4095      2.00000
     50      -8.3574      2.00000
     51      -8.3012      2.00000
     52      -8.2732      2.00000
     53      -8.2086      2.00000
     54      -8.1340      2.00000
     55      -8.1078      2.00000
     56      -7.9860      2.00000
     57      -7.5362      2.00000
     58      -7.5190      2.00000
     59      -7.4914      2.00000
     60      -7.4680      2.00000
     61      -7.3965      2.00000
     62      -7.3749      2.00000
     63      -7.3621      2.00000
     64      -7.3433      2.00000
     65      -7.0969      2.00000
     66      -7.0899      2.00000
     67      -7.0563      2.00000
     68      -7.0373      2.00000
     69      -6.7519      2.00000
     70      -6.6884      2.00000
     71      -6.6777      2.00000
     72      -6.6440      2.00000
     73      -6.5740      2.00000
     74      -6.5542      2.00000
     75      -6.4765      2.00000
     76      -6.4296      2.00000
     77      -6.3223      2.00000
     78      -6.3089      2.00000
     79      -6.2452      2.00000
     80      -6.2014      2.00000
     81      -5.9879      2.00000
     82      -5.9265      2.00000
     83      -5.8114      2.00000
     84      -5.7788      2.00000
     85      -5.6418      2.00000
     86      -5.6080      2.00000
     87      -5.5739      2.00000
     88      -5.5397      2.00000
     89      -5.5035      2.00000
     90      -5.4846      2.00000
     91      -5.4173      2.00000
     92      -5.3653      2.00000
     93      -5.2253      2.00000
     94      -5.1642      2.00000
     95      -5.1199      2.00000
     96      -5.1067      2.00000
     97      -4.8886      2.00000
     98      -4.8295      2.00000
     99      -4.7757      2.00000
    100      -4.7383      2.00000
    101      -4.6963      2.00000
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    103      -4.6248      2.00000
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    105      -4.5831      2.00000
    106      -4.5135      2.00000
    107      -4.4623      2.00000
    108      -4.4258      2.00000
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    110      -4.2477      2.00000
    111      -4.2407      2.00000
    112      -4.2162      2.00000
    113      -4.1155      2.00000
    114      -4.0406      2.00000
    115      -4.0108      2.00000
    116      -3.8814      2.00000
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    125      -2.4781      2.00000
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    149      -1.2338      2.00000
    150      -1.1759      2.00000
    151      -1.1354      2.00000
    152      -1.1102      2.00000
    153      -0.9559      2.00081
    154      -0.8980      2.00978
    155      -0.8306      2.05796
    156      -0.7757      2.02966
    157       3.5956      0.00000
    158       3.6407      0.00000
    159       3.7020      0.00000
    160       3.7620      0.00000
    161       3.8258      0.00000
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    165       4.1306      0.00000
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    170       5.4320      0.00000
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    175       6.0460      0.00000
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    183       7.2608      0.00000
    184       7.3377      0.00000
    185       7.6648      0.00000
    186       7.7550      0.00000
    187       7.8522      0.00000
    188       7.9460      0.00000
    189       8.0360      0.00000
    190       8.0681      0.00000
    191       8.1394      0.00000
    192       8.2166      0.00000
    193       8.3369      0.00000
    194       8.3652      0.00000
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    196       8.4724      0.00000
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    198       8.6588      0.00000
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    200       8.9381      0.00000
    201       9.0523      0.00000
    202       9.1129      0.00000
    203       9.1673      0.00000
    204       9.2760      0.00000
    205       9.3008      0.00000
    206       9.4120      0.00000
    207       9.5131      0.00000
    208       9.5737      0.00000
    209       9.6610      0.00000
    210       9.7459      0.00000
    211       9.8141      0.00000
    212       9.8985      0.00000
    213       9.9867      0.00000
    214      10.0323      0.00000
    215      10.1083      0.00000
    216      10.1513      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0388      2.00000
      2     -22.0117      2.00000
      3     -21.9326      2.00000
      4     -21.9311      2.00000
      5     -21.9002      2.00000
      6     -21.8933      2.00000
      7     -21.8291      2.00000
      8     -21.8235      2.00000
      9     -21.8065      2.00000
     10     -21.7988      2.00000
     11     -21.7885      2.00000
     12     -21.7737      2.00000
     13     -20.0350      2.00000
     14     -20.0322      2.00000
     15     -20.0315      2.00000
     16     -19.9857      2.00000
     17     -19.8127      2.00000
     18     -19.7781      2.00000
     19     -19.6552      2.00000
     20     -19.6462      2.00000
     21     -19.6373      2.00000
     22     -19.6324      2.00000
     23     -19.5340      2.00000
     24     -19.5305      2.00000
     25     -19.4984      2.00000
     26     -19.4777      2.00000
     27     -19.4727      2.00000
     28     -19.4708      2.00000
     29     -14.4843      2.00000
     30     -14.4665      2.00000
     31     -14.4642      2.00000
     32     -14.4626      2.00000
     33      -9.8442      2.00000
     34      -9.7936      2.00000
     35      -9.7724      2.00000
     36      -9.7051      2.00000
     37      -9.6733      2.00000
     38      -9.6371      2.00000
     39      -9.5726      2.00000
     40      -9.5257      2.00000
     41      -9.4216      2.00000
     42      -9.2909      2.00000
     43      -9.2442      2.00000
     44      -9.2035      2.00000
     45      -8.7052      2.00000
     46      -8.6937      2.00000
     47      -8.5765      2.00000
     48      -8.5696      2.00000
     49      -8.4434      2.00000
     50      -8.4276      2.00000
     51      -8.2632      2.00000
     52      -8.2545      2.00000
     53      -8.2071      2.00000
     54      -8.1811      2.00000
     55      -8.0528      2.00000
     56      -7.9360      2.00000
     57      -7.5530      2.00000
     58      -7.5171      2.00000
     59      -7.4880      2.00000
     60      -7.4595      2.00000
     61      -7.4221      2.00000
     62      -7.3774      2.00000
     63      -7.3565      2.00000
     64      -7.3417      2.00000
     65      -7.1000      2.00000
     66      -7.0865      2.00000
     67      -7.0696      2.00000
     68      -7.0243      2.00000
     69      -6.7311      2.00000
     70      -6.6750      2.00000
     71      -6.6704      2.00000
     72      -6.6215      2.00000
     73      -6.5948      2.00000
     74      -6.5833      2.00000
     75      -6.4891      2.00000
     76      -6.4870      2.00000
     77      -6.3045      2.00000
     78      -6.3006      2.00000
     79      -6.2245      2.00000
     80      -6.2180      2.00000
     81      -6.0021      2.00000
     82      -5.9200      2.00000
     83      -5.7782      2.00000
     84      -5.7518      2.00000
     85      -5.6546      2.00000
     86      -5.5923      2.00000
     87      -5.5799      2.00000
     88      -5.5469      2.00000
     89      -5.5107      2.00000
     90      -5.4605      2.00000
     91      -5.4113      2.00000
     92      -5.3730      2.00000
     93      -5.2142      2.00000
     94      -5.1979      2.00000
     95      -5.1017      2.00000
     96      -5.0980      2.00000
     97      -4.8517      2.00000
     98      -4.8305      2.00000
     99      -4.7709      2.00000
    100      -4.7230      2.00000
    101      -4.6760      2.00000
    102      -4.6623      2.00000
    103      -4.6119      2.00000
    104      -4.5610      2.00000
    105      -4.5475      2.00000
    106      -4.5120      2.00000
    107      -4.4847      2.00000
    108      -4.4488      2.00000
    109      -4.2614      2.00000
    110      -4.2404      2.00000
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    114      -4.0601      2.00000
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    116      -4.0020      2.00000
    117      -3.4912      2.00000
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    120      -2.9916      2.00000
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    123      -2.5433      2.00000
    124      -2.5338      2.00000
    125      -2.4465      2.00000
    126      -2.4230      2.00000
    127      -2.4093      2.00000
    128      -2.3028      2.00000
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    130      -2.2636      2.00000
    131      -2.2495      2.00000
    132      -2.1937      2.00000
    133      -2.1835      2.00000
    134      -2.1644      2.00000
    135      -2.1167      2.00000
    136      -2.1047      2.00000
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    138      -2.0163      2.00000
    139      -1.9466      2.00000
    140      -1.9211      2.00000
    141      -1.8352      2.00000
    142      -1.8181      2.00000
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    144      -1.7218      2.00000
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    150      -1.1466      2.00000
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    152      -1.0316      2.00001
    153      -1.0102      2.00004
    154      -0.8862      2.01471
    155      -0.8645      2.02821
    156      -0.8257      2.06202
    157       3.5484      0.00000
    158       3.5729      0.00000
    159       3.7215      0.00000
    160       3.7605      0.00000
    161       3.8021      0.00000
    162       3.8602      0.00000
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    164       3.9590      0.00000
    165       4.1970      0.00000
    166       4.2071      0.00000
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    168       4.3674      0.00000
    169       4.9105      0.00000
    170       5.3492      0.00000
    171       5.5838      0.00000
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    175       6.1544      0.00000
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    177       6.3342      0.00000
    178       6.4098      0.00000
    179       6.5624      0.00000
    180       6.6998      0.00000
    181       6.9487      0.00000
    182       6.9763      0.00000
    183       7.1227      0.00000
    184       7.1957      0.00000
    185       7.6624      0.00000
    186       7.6794      0.00000
    187       7.8101      0.00000
    188       7.9194      0.00000
    189       7.9275      0.00000
    190       8.0547      0.00000
    191       8.0895      0.00000
    192       8.1276      0.00000
    193       8.2103      0.00000
    194       8.2377      0.00000
    195       8.3895      0.00000
    196       8.4979      0.00000
    197       8.5391      0.00000
    198       8.6544      0.00000
    199       8.8131      0.00000
    200       8.8953      0.00000
    201       8.9008      0.00000
    202       9.0834      0.00000
    203       9.1817      0.00000
    204       9.2040      0.00000
    205       9.2532      0.00000
    206       9.4719      0.00000
    207       9.5551      0.00000
    208       9.6814      0.00000
    209       9.7521      0.00000
    210       9.8038      0.00000
    211       9.8848      0.00000
    212       9.9221      0.00000
    213       9.9917      0.00000
    214      10.0897      0.00000
    215      10.1253      0.00000
    216      10.2159      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9937      2.00000
      3     -21.9659      2.00000
      4     -21.9523      2.00000
      5     -21.8779      2.00000
      6     -21.8759      2.00000
      7     -21.8421      2.00000
      8     -21.8352      2.00000
      9     -21.8118      2.00000
     10     -21.8009      2.00000
     11     -21.7848      2.00000
     12     -21.7755      2.00000
     13     -20.0341      2.00000
     14     -20.0324      2.00000
     15     -20.0316      2.00000
     16     -19.9856      2.00000
     17     -19.7780      2.00000
     18     -19.7492      2.00000
     19     -19.6999      2.00000
     20     -19.6824      2.00000
     21     -19.6023      2.00000
     22     -19.6013      2.00000
     23     -19.5467      2.00000
     24     -19.5447      2.00000
     25     -19.5056      2.00000
     26     -19.5005      2.00000
     27     -19.4684      2.00000
     28     -19.4635      2.00000
     29     -14.4841      2.00000
     30     -14.4655      2.00000
     31     -14.4642      2.00000
     32     -14.4634      2.00000
     33      -9.8345      2.00000
     34      -9.8043      2.00000
     35      -9.7540      2.00000
     36      -9.7146      2.00000
     37      -9.6372      2.00000
     38      -9.6256      2.00000
     39      -9.5845      2.00000
     40      -9.5582      2.00000
     41      -9.3843      2.00000
     42      -9.2978      2.00000
     43      -9.2649      2.00000
     44      -9.2198      2.00000
     45      -8.7131      2.00000
     46      -8.7058      2.00000
     47      -8.5794      2.00000
     48      -8.5754      2.00000
     49      -8.4094      2.00000
     50      -8.3568      2.00000
     51      -8.3000      2.00000
     52      -8.2756      2.00000
     53      -8.2096      2.00000
     54      -8.1287      2.00000
     55      -8.1117      2.00000
     56      -7.9858      2.00000
     57      -7.5363      2.00000
     58      -7.5185      2.00000
     59      -7.4919      2.00000
     60      -7.4689      2.00000
     61      -7.3981      2.00000
     62      -7.3735      2.00000
     63      -7.3614      2.00000
     64      -7.3435      2.00000
     65      -7.0914      2.00000
     66      -7.0815      2.00000
     67      -7.0735      2.00000
     68      -7.0332      2.00000
     69      -6.7525      2.00000
     70      -6.6884      2.00000
     71      -6.6774      2.00000
     72      -6.6443      2.00000
     73      -6.5741      2.00000
     74      -6.5540      2.00000
     75      -6.4761      2.00000
     76      -6.4299      2.00000
     77      -6.3224      2.00000
     78      -6.3088      2.00000
     79      -6.2449      2.00000
     80      -6.2016      2.00000
     81      -5.9884      2.00000
     82      -5.9261      2.00000
     83      -5.8114      2.00000
     84      -5.7784      2.00000
     85      -5.6418      2.00000
     86      -5.6091      2.00000
     87      -5.5737      2.00000
     88      -5.5393      2.00000
     89      -5.5032      2.00000
     90      -5.4848      2.00000
     91      -5.4174      2.00000
     92      -5.3651      2.00000
     93      -5.2242      2.00000
     94      -5.1656      2.00000
     95      -5.1208      2.00000
     96      -5.1056      2.00000
     97      -4.8884      2.00000
     98      -4.8294      2.00000
     99      -4.7762      2.00000
    100      -4.7382      2.00000
    101      -4.6962      2.00000
    102      -4.6689      2.00000
    103      -4.6248      2.00000
    104      -4.6125      2.00000
    105      -4.5832      2.00000
    106      -4.5134      2.00000
    107      -4.4623      2.00000
    108      -4.4258      2.00000
    109      -4.2656      2.00000
    110      -4.2479      2.00000
    111      -4.2408      2.00000
    112      -4.2160      2.00000
    113      -4.1154      2.00000
    114      -4.0405      2.00000
    115      -4.0108      2.00000
    116      -3.8814      2.00000
    117      -3.3345      2.00000
    118      -3.1309      2.00000
    119      -2.9351      2.00000
    120      -2.8807      2.00000
    121      -2.8044      2.00000
    122      -2.7639      2.00000
    123      -2.6223      2.00000
    124      -2.5358      2.00000
    125      -2.4784      2.00000
    126      -2.4231      2.00000
    127      -2.3661      2.00000
    128      -2.3337      2.00000
    129      -2.2975      2.00000
    130      -2.2729      2.00000
    131      -2.2432      2.00000
    132      -2.2123      2.00000
    133      -2.1745      2.00000
    134      -2.1126      2.00000
    135      -2.0782      2.00000
    136      -2.0487      2.00000
    137      -2.0130      2.00000
    138      -1.9908      2.00000
    139      -1.9607      2.00000
    140      -1.9285      2.00000
    141      -1.8612      2.00000
    142      -1.8006      2.00000
    143      -1.7546      2.00000
    144      -1.7385      2.00000
    145      -1.4857      2.00000
    146      -1.4506      2.00000
    147      -1.3492      2.00000
    148      -1.2886      2.00000
    149      -1.2337      2.00000
    150      -1.1702      2.00000
    151      -1.1425      2.00000
    152      -1.1092      2.00000
    153      -0.9558      2.00081
    154      -0.8956      2.01066
    155      -0.8313      2.05738
    156      -0.7765      2.03206
    157       3.5956      0.00000
    158       3.6407      0.00000
    159       3.7020      0.00000
    160       3.7618      0.00000
    161       3.8259      0.00000
    162       3.8758      0.00000
    163       3.9048      0.00000
    164       3.9480      0.00000
    165       4.1307      0.00000
    166       4.2149      0.00000
    167       4.2624      0.00000
    168       4.3310      0.00000
    169       5.0679      0.00000
    170       5.4318      0.00000
    171       5.5017      0.00000
    172       5.7114      0.00000
    173       5.8454      0.00000
    174       5.9836      0.00000
    175       6.0450      0.00000
    176       6.1663      0.00000
    177       6.3455      0.00000
    178       6.3909      0.00000
    179       6.4605      0.00000
    180       6.5932      0.00000
    181       7.0521      0.00000
    182       7.1062      0.00000
    183       7.2658      0.00000
    184       7.3392      0.00000
    185       7.6615      0.00000
    186       7.7580      0.00000
    187       7.8464      0.00000
    188       7.9515      0.00000
    189       8.0342      0.00000
    190       8.0693      0.00000
    191       8.1397      0.00000
    192       8.2187      0.00000
    193       8.3289      0.00000
    194       8.3665      0.00000
    195       8.4241      0.00000
    196       8.4763      0.00000
    197       8.6117      0.00000
    198       8.6597      0.00000
    199       8.8265      0.00000
    200       8.9363      0.00000
    201       9.0528      0.00000
    202       9.1123      0.00000
    203       9.1672      0.00000
    204       9.2750      0.00000
    205       9.3018      0.00000
    206       9.4127      0.00000
    207       9.5112      0.00000
    208       9.5726      0.00000
    209       9.6623      0.00000
    210       9.7462      0.00000
    211       9.8145      0.00000
    212       9.8999      0.00000
    213       9.9867      0.00000
    214      10.0337      0.00000
    215      10.1085      0.00000
    216      10.1512      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0169      2.00000
      2     -21.9938      2.00000
      3     -21.9658      2.00000
      4     -21.9525      2.00000
      5     -21.8780      2.00000
      6     -21.8755      2.00000
      7     -21.8423      2.00000
      8     -21.8351      2.00000
      9     -21.8118      2.00000
     10     -21.8010      2.00000
     11     -21.7848      2.00000
     12     -21.7755      2.00000
     13     -20.0342      2.00000
     14     -20.0326      2.00000
     15     -20.0315      2.00000
     16     -19.9855      2.00000
     17     -19.7778      2.00000
     18     -19.7493      2.00000
     19     -19.6996      2.00000
     20     -19.6828      2.00000
     21     -19.6022      2.00000
     22     -19.6011      2.00000
     23     -19.5468      2.00000
     24     -19.5448      2.00000
     25     -19.5059      2.00000
     26     -19.5003      2.00000
     27     -19.4682      2.00000
     28     -19.4636      2.00000
     29     -14.4841      2.00000
     30     -14.4655      2.00000
     31     -14.4642      2.00000
     32     -14.4634      2.00000
     33      -9.8346      2.00000
     34      -9.8041      2.00000
     35      -9.7540      2.00000
     36      -9.7147      2.00000
     37      -9.6371      2.00000
     38      -9.6258      2.00000
     39      -9.5840      2.00000
     40      -9.5585      2.00000
     41      -9.3842      2.00000
     42      -9.2983      2.00000
     43      -9.2646      2.00000
     44      -9.2198      2.00000
     45      -8.7174      2.00000
     46      -8.7013      2.00000
     47      -8.5840      2.00000
     48      -8.5702      2.00000
     49      -8.4096      2.00000
     50      -8.3594      2.00000
     51      -8.2986      2.00000
     52      -8.2755      2.00000
     53      -8.2052      2.00000
     54      -8.1340      2.00000
     55      -8.1120      2.00000
     56      -7.9837      2.00000
     57      -7.5377      2.00000
     58      -7.5188      2.00000
     59      -7.4920      2.00000
     60      -7.4670      2.00000
     61      -7.3984      2.00000
     62      -7.3745      2.00000
     63      -7.3605      2.00000
     64      -7.3428      2.00000
     65      -7.0946      2.00000
     66      -7.0821      2.00000
     67      -7.0746      2.00000
     68      -7.0289      2.00000
     69      -6.7524      2.00000
     70      -6.6880      2.00000
     71      -6.6774      2.00000
     72      -6.6442      2.00000
     73      -6.5743      2.00000
     74      -6.5550      2.00000
     75      -6.4763      2.00000
     76      -6.4293      2.00000
     77      -6.3221      2.00000
     78      -6.3089      2.00000
     79      -6.2450      2.00000
     80      -6.2015      2.00000
     81      -5.9884      2.00000
     82      -5.9261      2.00000
     83      -5.8111      2.00000
     84      -5.7793      2.00000
     85      -5.6416      2.00000
     86      -5.6090      2.00000
     87      -5.5734      2.00000
     88      -5.5391      2.00000
     89      -5.5032      2.00000
     90      -5.4847      2.00000
     91      -5.4168      2.00000
     92      -5.3653      2.00000
     93      -5.2262      2.00000
     94      -5.1658      2.00000
     95      -5.1196      2.00000
     96      -5.1061      2.00000
     97      -4.8877      2.00000
     98      -4.8296      2.00000
     99      -4.7759      2.00000
    100      -4.7380      2.00000
    101      -4.6963      2.00000
    102      -4.6690      2.00000
    103      -4.6248      2.00000
    104      -4.6125      2.00000
    105      -4.5832      2.00000
    106      -4.5134      2.00000
    107      -4.4623      2.00000
    108      -4.4257      2.00000
    109      -4.2656      2.00000
    110      -4.2479      2.00000
    111      -4.2404      2.00000
    112      -4.2163      2.00000
    113      -4.1149      2.00000
    114      -4.0408      2.00000
    115      -4.0114      2.00000
    116      -3.8815      2.00000
    117      -3.3347      2.00000
    118      -3.1309      2.00000
    119      -2.9352      2.00000
    120      -2.8806      2.00000
    121      -2.8040      2.00000
    122      -2.7639      2.00000
    123      -2.6221      2.00000
    124      -2.5356      2.00000
    125      -2.4783      2.00000
    126      -2.4229      2.00000
    127      -2.3663      2.00000
    128      -2.3338      2.00000
    129      -2.2976      2.00000
    130      -2.2729      2.00000
    131      -2.2431      2.00000
    132      -2.2123      2.00000
    133      -2.1743      2.00000
    134      -2.1129      2.00000
    135      -2.0782      2.00000
    136      -2.0489      2.00000
    137      -2.0134      2.00000
    138      -1.9906      2.00000
    139      -1.9607      2.00000
    140      -1.9284      2.00000
    141      -1.8612      2.00000
    142      -1.8003      2.00000
    143      -1.7550      2.00000
    144      -1.7388      2.00000
    145      -1.4839      2.00000
    146      -1.4521      2.00000
    147      -1.3475      2.00000
    148      -1.2920      2.00000
    149      -1.2356      2.00000
    150      -1.1688      2.00000
    151      -1.1400      2.00000
    152      -1.1070      2.00000
    153      -0.9595      2.00068
    154      -0.8918      2.01216
    155      -0.8356      2.05353
    156      -0.7746      2.02594
    157       3.5956      0.00000
    158       3.6409      0.00000
    159       3.7017      0.00000
    160       3.7620      0.00000
    161       3.8260      0.00000
    162       3.8755      0.00000
    163       3.9052      0.00000
    164       3.9479      0.00000
    165       4.1305      0.00000
    166       4.2150      0.00000
    167       4.2624      0.00000
    168       4.3310      0.00000
    169       5.0664      0.00000
    170       5.4335      0.00000
    171       5.5032      0.00000
    172       5.7120      0.00000
    173       5.8436      0.00000
    174       5.9899      0.00000
    175       6.0432      0.00000
    176       6.1564      0.00000
    177       6.3423      0.00000
    178       6.3948      0.00000
    179       6.4585      0.00000
    180       6.6009      0.00000
    181       7.0536      0.00000
    182       7.1046      0.00000
    183       7.2635      0.00000
    184       7.3385      0.00000
    185       7.6577      0.00000
    186       7.7622      0.00000
    187       7.8493      0.00000
    188       7.9489      0.00000
    189       8.0360      0.00000
    190       8.0683      0.00000
    191       8.1395      0.00000
    192       8.2186      0.00000
    193       8.3327      0.00000
    194       8.3681      0.00000
    195       8.4222      0.00000
    196       8.4790      0.00000
    197       8.6032      0.00000
    198       8.6629      0.00000
    199       8.8249      0.00000
    200       8.9427      0.00000
    201       9.0445      0.00000
    202       9.1124      0.00000
    203       9.1683      0.00000
    204       9.2752      0.00000
    205       9.3034      0.00000
    206       9.4130      0.00000
    207       9.5113      0.00000
    208       9.5728      0.00000
    209       9.6598      0.00000
    210       9.7459      0.00000
    211       9.8146      0.00000
    212       9.8995      0.00000
    213       9.9860      0.00000
    214      10.0343      0.00000
    215      10.1088      0.00000
    216      10.1527      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.583   0.080   0.000   0.663
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.622   0.082   0.000   0.703
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.616   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.753   0.000   3.969
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.233   2.641   0.000   3.874
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.944 131.254  39.663 249.861

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.53: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.00441 -2965.90265 -3819.53483     0.06035     0.37852     1.35957
  Hartree  3196.71673  3660.11379  3274.61817     0.08310     0.16156     0.24880
  E(xc)   -1437.37360 -1434.97566 -1436.85201     0.00003     0.00019     0.00173
  Local   -3195.21815 -4498.27536 -3308.57211    -0.14497    -0.47830    -1.34723
  n-local  -948.23677  -979.34978  -965.17901     0.00311    -0.00338    -0.01309
  augment   313.68285   319.29316   317.85851    -0.00034    -0.00092    -0.00316
  Kinetic  5260.89982  5254.10436  5293.25468    -0.00944    -0.02778    -0.18576
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.66021     0.20160     0.78714    -0.00816     0.02989     0.06086
  in kB       1.38426     0.42270     1.65039    -0.01711     0.06266     0.12761
  external pressure =        1.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.884E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.467E-03 0.562E-03 0.161E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.254E-03 0.121E-03 -.137E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.775E-03 0.162E-03 0.136E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.198E-03 0.142E-03 -.145E-02
   0.834E+02 -.987E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   -.863E-03 -.118E-03 0.169E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.475E-03 -.241E-03 -.171E-02
   0.834E+02 0.987E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   0.304E-03 0.295E-03 0.112E-02
   -.833E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.527E-03 -.235E-03 -.127E-02
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.306E-03 -.221E-03 0.126E-02
   0.759E+02 0.890E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.221E-03 0.216E-03 -.108E-02
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.228E-03 0.586E-04 0.185E-02
   0.757E+02 -.890E+02 0.126E+03   -.112E+03 0.770E+02 -.145E+03   0.364E+02 0.121E+02 0.194E+02   -.114E-03 0.590E-05 -.156E-02
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.415E-03 0.635E-04 0.144E-02
   0.641E+02 0.753E+02 0.128E+03   -.471E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.687E-03 0.234E-03 -.125E-02
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.203E-03 0.311E-04 0.161E-02
   0.643E+02 -.753E+02 0.128E+03   -.473E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.272E-03 0.694E-03 -.153E-02
   -.818E+02 -.160E+03 -.477E+01   0.911E+02 0.183E+03 -.288E+02   -.931E+01 -.228E+02 0.335E+02   0.116E-03 -.409E-03 0.716E-03
   0.820E+02 0.160E+03 -.484E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.491E-03 0.125E-03 -.740E-03
   -.820E+02 0.160E+03 -.488E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.830E-04 -.779E-03 0.134E-03
   0.819E+02 -.160E+03 -.484E+01   -.912E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.522E-03 -.235E-04 -.872E-03
   0.101E+02 -.161E+03 0.411E+01   -.199E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.339E+02   -.447E-03 -.372E-03 -.875E-03
   -.994E+01 0.161E+03 0.414E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   -.268E-03 0.147E-03 0.788E-03
   0.986E+01 0.161E+03 0.416E+01   -.197E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   0.193E-03 -.784E-03 -.446E-03
   -.997E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   0.227E-03 -.159E-03 0.963E-03
   -.587E+02 0.811E+02 0.410E+02   0.631E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   -.493E-03 0.779E-04 0.101E-02
   0.587E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.449E+02   0.439E+01 -.493E+01 0.395E+01   0.321E-03 -.938E-04 -.985E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.860E+02 -.450E+02   -.439E+01 -.493E+01 0.395E+01   0.331E-03 0.997E-04 0.106E-02
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.419E-03 -.279E-03 -.113E-02
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   -.312E-03 -.660E-04 0.924E-03
   -.425E+02 -.387E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.288E-03 0.168E-03 -.822E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.984E+02   0.300E+01 -.343E+01 -.637E+01   0.309E-03 -.114E-03 0.109E-02
   -.425E+02 0.387E+02 -.920E+02   0.455E+02 -.422E+02 0.984E+02   -.301E+01 0.343E+01 -.637E+01   0.962E-04 0.451E-03 -.101E-02
   -.269E+02 0.110E+03 -.466E+01   0.272E+02 -.118E+03 0.452E+01   -.290E+00 0.777E+01 0.151E+00   -.463E-04 -.127E-03 -.978E-04
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.290E+00 -.777E+01 0.151E+00   -.161E-03 -.659E-04 0.918E-06
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.290E+00 -.777E+01 0.152E+00   0.127E-03 -.170E-03 -.344E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   0.207E-03 0.892E-04 -.635E-06
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.624E-04 -.112E-04 0.205E-03
   0.327E+02 -.361E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.549E-04 -.507E-04 -.215E-03
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.741E-04 0.664E-05 0.327E-03
   0.327E+02 0.361E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.839E-04 -.129E-03 -.355E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.138E-03 -.460E-04 0.278E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.762E-04 0.238E-04 -.234E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.504E+02   0.222E+01 -.247E+01 -.466E+01   0.129E-03 -.441E-04 0.257E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.504E+02   -.222E+01 0.247E+01 -.466E+01   -.341E-04 0.276E-04 -.215E-03
   -.706E+01 0.548E+02 -.740E+00   0.737E+01 -.605E+02 0.642E+00   -.312E+00 0.569E+01 0.946E-01   -.175E-04 0.458E-04 -.313E-04
   0.709E+01 -.548E+02 -.744E+00   -.741E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   -.398E-04 -.234E-04 0.102E-04
   -.710E+01 -.548E+02 -.745E+00   0.741E+01 0.605E+02 0.648E+00   -.312E+00 -.569E+01 0.948E-01   0.180E-04 0.130E-03 -.194E-04
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   0.536E-04 0.282E-04 0.320E-05
   -.117E+02 -.278E+02 0.233E+02   0.122E+02 0.337E+02 -.259E+02   -.509E+00 -.593E+01 0.257E+01   -.602E-04 -.324E-03 0.215E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.592E-04 0.207E-04 -.136E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.337E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.437E-04 -.346E-04 0.617E-04
   0.117E+02 -.278E+02 0.234E+02   -.123E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.909E-04 0.160E-04 -.920E-04
   0.363E+01 0.243E+02 0.304E+02   -.291E+01 -.289E+02 -.352E+02   -.728E+00 0.464E+01 0.479E+01   -.721E-04 0.281E-03 0.385E-03
   -.361E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.672E-04 -.461E-04 -.175E-03
   0.361E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.393E-04 0.403E-04 0.658E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.753E-04 0.933E-05 -.103E-03
   -.388E+02 0.792E+00 -.190E+02   0.435E+02 -.179E+01 0.236E+02   -.472E+01 0.993E+00 -.456E+01   -.218E-03 0.677E-04 -.263E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.336E-04 -.737E-05 0.594E-04
   -.389E+02 -.800E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.945E-04 -.117E-04 -.108E-03
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.613E-04 0.383E-05 0.705E-04
   0.215E+02 -.367E+02 -.287E+02   -.223E+02 0.429E+02 0.322E+02   0.778E+00 -.617E+01 -.347E+01   -.522E-04 0.188E-04 -.140E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.379E-04 -.661E-04 0.165E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.142E-03 -.560E-04 -.894E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.149E-04 0.206E-04 0.127E-03
   0.152E+02 0.322E+02 -.305E+02   -.148E+02 -.374E+02 0.351E+02   -.491E+00 0.527E+01 -.465E+01   -.719E-04 -.194E-04 -.629E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.194E-04 0.472E-04 0.213E-03
   0.157E+02 -.323E+02 -.305E+02   -.153E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.156E-03 0.673E-04 -.921E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.321E-04 -.202E-04 0.145E-03
   -.500E+02 0.485E+00 0.455E+02   0.547E+02 -.379E-01 -.483E+02   -.483E+01 -.453E+00 0.283E+01   0.641E-03 0.447E-03 -.102E-02
   0.511E+02 -.347E+00 0.463E+02   -.560E+02 -.113E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   -.403E-05 -.717E-04 -.410E-03
   -.511E+02 -.348E+00 0.464E+02   0.560E+02 -.113E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   0.189E-03 -.239E-04 0.430E-05
   0.511E+02 0.347E+00 0.463E+02   -.561E+02 0.113E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.393E-03 0.251E-04 -.167E-03
   0.139E+03 0.201E+02 0.478E+01   -.166E+03 -.251E+02 -.206E+02   0.276E+02 0.498E+01 0.157E+02   -.313E-02 0.871E-03 -.479E-03
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.888E-04 -.102E-03 0.166E-03
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.653E-03 0.420E-04 -.223E-03
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.158E-03 0.356E-04 0.286E-03
   -.309E+02 0.555E+01 -.105E+01   0.303E+02 -.569E+01 0.925E+00   0.640E+00 0.144E+00 0.115E+00   -.481E-03 -.199E-03 0.294E-02
   0.311E+02 -.555E+01 -.113E+01   -.305E+02 0.569E+01 0.102E+01   -.645E+00 -.146E+00 0.115E+00   -.199E-02 -.280E-03 -.303E-02
   -.310E+02 -.555E+01 -.114E+01   0.304E+02 0.569E+01 0.102E+01   0.642E+00 -.144E+00 0.116E+00   0.506E-03 0.322E-04 0.417E-02
   0.309E+02 0.555E+01 -.109E+01   -.303E+02 -.569E+01 0.977E+00   -.638E+00 0.148E+00 0.113E+00   0.134E-02 0.473E-04 -.360E-02
 -----------------------------------------------------------------------------------------------
   -.924E-01 0.429E-03 -.870E+02   -.160E-12 -.286E-12 -.929E-13   0.985E-01 -.171E-02 0.868E+02   -.494E-02 0.274E-03 -.100E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008511      0.000419      0.002260
      5.85174      4.41008      7.77832         0.008205     -0.000457      0.003024
      7.23227      0.58482      2.05292        -0.008337     -0.000469      0.002788
      1.49040      7.06570      7.77832         0.008190      0.000753      0.002084
      1.17849      1.78907      2.03720        -0.001505      0.006871      0.001999
      7.54419      5.86146      7.76259         0.002241     -0.006250      0.002693
      5.53982      2.03619      2.03720        -0.001811     -0.006648      0.002855
      3.18285      5.61433      7.76259         0.001726      0.006264      0.001687
      3.88750      5.58035      0.47905        -0.001832      0.001372     -0.001643
      4.83517      2.07017      6.20445         0.001111     -0.001218     -0.000815
      8.24884      5.89543      0.47905        -0.001347     -0.001244     -0.000770
      0.47384      1.75509      6.20445        -0.000664      0.004641     -0.004556
      2.19921      7.04183      0.44383         0.003025     -0.000259     -0.001096
      6.52346      0.60869      6.16923        -0.002795      0.000244     -0.000607
      6.56055      4.43396      0.44383         0.002950      0.000372     -0.000372
      2.16213      3.21657      6.16923        -0.002405     -0.000822     -0.001900
      4.95944      4.93485      3.06032         0.001410     -0.004302     -0.005644
      3.76324      2.71567      8.78572        -0.002189      0.004437     -0.006440
      0.59810      6.54093      3.06032         0.002142      0.006347     -0.005596
      8.12457      1.10959      8.78572        -0.001899     -0.004421     -0.006367
      4.40000      4.87738      5.22096        -0.000555     -0.006189      0.002441
      4.32268      2.77314     10.94636         0.000036      0.006272      0.002462
      0.03866      6.59841      5.22096        -0.000607      0.004480      0.004045
      8.68401      1.05212     10.94636         0.000080     -0.006319      0.001495
      2.37244      2.12406      1.73943         0.013942     -0.016418     -0.013922
      6.35023      5.52646      7.46483        -0.014520      0.015592     -0.013506
      6.73378      1.70120      1.73943         0.014147      0.016549     -0.013994
      1.98889      5.94933      7.46483        -0.013950     -0.015688     -0.013530
      2.81168      6.04831      0.95156        -0.005454     -0.007306      0.013471
      5.91099      1.60222      6.67695         0.005153      0.007388      0.012535
      7.17302      5.42748      0.95156        -0.005270      0.007163      0.012940
      1.54966      2.22304      6.67695         0.006618     -0.006001      0.012710
      4.70718      4.30298      4.13649        -0.000384      0.014472      0.004623
      4.01549      3.34754      9.86189         0.000806     -0.014538      0.005316
      0.34584      7.17281      4.13649        -0.000316     -0.015847      0.003149
      8.37683      0.47772      9.86189         0.000899      0.014643      0.005524
      2.98832      1.39735      1.17067        -0.000970      0.002261      0.001012
      5.73435      6.25318      6.89606         0.000971     -0.002123      0.001048
      7.34966      2.42791      1.17067        -0.000982     -0.002167      0.001084
      1.37301      5.22261      6.89606         0.001059      0.002309      0.001169
      2.37727      5.57205      1.85315         0.000227      0.001162     -0.000547
      6.34540      2.07847      7.57855        -0.000330     -0.001101     -0.000517
      6.73861      5.90374      1.85315         0.000248     -0.001134     -0.000506
      1.98406      1.74679      7.57855        -0.000492      0.001040     -0.000639
      4.76269      3.19589      4.11436        -0.000220      0.001061     -0.001226
      3.95998      4.45464      9.83976         0.000182     -0.000956     -0.001268
      0.40136      0.62937      4.11436        -0.000256     -0.000792     -0.000986
      8.32132      7.02115      9.83976         0.000147      0.000980     -0.001309
      0.71609      4.85159      3.46300        -0.008131      0.001140      0.005559
      8.00658      2.79893      9.18840         0.000707     -0.002439      0.001432
      5.07743      6.62420      3.46300        -0.000783     -0.002538      0.001368
      3.64524      1.02633      9.18840         0.000758      0.002457      0.001408
      0.74117      3.15247      3.13074        -0.009724      0.004759      0.011640
      7.98150      4.49805      8.85614         0.002730     -0.007436      0.007790
      5.10251      0.67279      3.13074        -0.002891     -0.007642      0.007959
      3.62016      6.97773      8.85614         0.002768      0.007506      0.007747
      1.38574      3.72703      4.60455        -0.027231     -0.000962      0.008736
      7.33694      3.92350     10.32994         0.002687     -0.002690     -0.006982
      5.74708      0.09823      4.60455        -0.002738     -0.002651     -0.006875
      2.97560      7.55229     10.32994         0.002693      0.002716     -0.006968
      7.95018      4.68042      4.99747        -0.018236      0.023316      0.026579
      0.77249      2.97011     10.72287        -0.003769      0.003986     -0.001557
      3.58884      6.79537      4.99747         0.003731      0.003926     -0.001541
      5.13383      0.85515     10.72287        -0.003631     -0.003838     -0.001601
      8.13240      3.03149      5.17369        -0.027280      0.018513      0.000297
      0.59027      4.61903     10.89909         0.000591     -0.006883     -0.003876
      3.77106      0.79377      5.17369        -0.000480     -0.006833     -0.003800
      4.95161      6.85675     10.89909         0.000638      0.006805     -0.003894
      0.63090      3.88174      3.88237        -0.121150     -0.005742      0.015757
      8.09177      3.76879      9.60776        -0.009368      0.005305     -0.001292
      4.99224      7.59405      3.88237         0.009303      0.005450     -0.001569
      3.73043      0.05648      9.60776        -0.009374     -0.005315     -0.001167
      8.03831      3.79255      4.47702         0.209334     -0.039216     -0.066293
      0.67686      3.85797     10.20242         0.010686      0.004171      0.003598
      3.68447      0.03271      4.47702        -0.010757      0.004184      0.003628
      5.03820      7.61781     10.20242         0.010628     -0.004122      0.003227
      4.72373      3.82033      1.26521         0.001029      0.000815     -0.001584
      3.99894      3.83020      6.99060         0.000357     -0.000453     -0.001491
      0.36239      0.00493      1.26521         0.000506     -0.000807     -0.001752
      8.36028      7.64559      6.99060        -0.001516      0.000092     -0.001139
 -----------------------------------------------------------------------------------
    total drift:                                0.001145     -0.001004     -0.157988


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62116949 eV

  energy  without entropy=     -482.63815184  energy(sigma->0) =     -482.62683027

 d Force = 0.2366688E-03[-0.314E-02, 0.361E-02]  d Energy = 0.1847960E-03 0.519E-04
 d Force = 0.2516619E+01[ 0.250E+01, 0.254E+01]  d Ewald  = 0.2516554E+01 0.655E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.03


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  61/ 66
  Displacement:        2/  2
  Total:             122/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   45.76: real time   45.88


----------------------------------------- Iteration  124(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.77: real time    4.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.87: real time    4.88

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) : 0.7171557E-03  (-0.4416164E-01)
 number of electron     312.0020618 magnetization 
 augmentation part       51.5876493 magnetization 

 Broyden mixing:
  rms(total) = 0.16912E-01    rms(broyden)= 0.16851E-01
  rms(prec ) = 0.19150E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.91427825
  -Hartree energ DENC   =    -10132.50524835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32811621
  PAW double counting   =     28136.71676813   -28897.85347236
  entropy T*S    EENTRO =         0.01708046
  eigenvalues    EBANDS =     -2544.79861676
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62045245 eV

  energy without entropy =     -482.63753291  energy(sigma->0) =     -482.62614593


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  124(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.42: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.52

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.1764279E-03  (-0.2848075E-03)
 number of electron     312.0020618 magnetization 
 augmentation part       51.5871781 magnetization 

 Broyden mixing:
  rms(total) = 0.85943E-02    rms(broyden)= 0.85875E-02
  rms(prec ) = 0.94945E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5684
  1.5684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.91427825
  -Hartree energ DENC   =    -10132.65858504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33751177
  PAW double counting   =     28138.67289387   -28899.81168597
  entropy T*S    EENTRO =         0.01726363
  eigenvalues    EBANDS =     -2544.65259451
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62027602 eV

  energy without entropy =     -482.63753965  energy(sigma->0) =     -482.62603056


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  124(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.50: real time    5.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.58: real time    5.59

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.4994792E-04  (-0.3523336E-04)
 number of electron     312.0020618 magnetization 
 augmentation part       51.5871457 magnetization 

 Broyden mixing:
  rms(total) = 0.33297E-02    rms(broyden)= 0.33276E-02
  rms(prec ) = 0.35679E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5360
  1.2003  1.8717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.91427825
  -Hartree energ DENC   =    -10132.69322742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33996364
  PAW double counting   =     28140.79560645   -28901.93338225
  entropy T*S    EENTRO =         0.01731727
  eigenvalues    EBANDS =     -2544.62142399
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62022607 eV

  energy without entropy =     -482.63754334  energy(sigma->0) =     -482.62599849


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  124(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.42: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.51

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) :-0.6741461E-06  (-0.3913382E-05)
 number of electron     312.0020618 magnetization 
 augmentation part       51.5871716 magnetization 

 Broyden mixing:
  rms(total) = 0.15200E-02    rms(broyden)= 0.15197E-02
  rms(prec ) = 0.15739E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6924
  2.4996  1.2888  1.2888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.91427825
  -Hartree energ DENC   =    -10132.67832449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33953482
  PAW double counting   =     28141.83782103   -28902.97727738
  entropy T*S    EENTRO =         0.01728930
  eigenvalues    EBANDS =     -2544.63419024
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62022675 eV

  energy without entropy =     -482.63751604  energy(sigma->0) =     -482.62598984


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  124(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.49: real time    5.49
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.53: real time    5.54

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.7735543E-06  (-0.5435010E-06)
 number of electron     312.0020618 magnetization 
 augmentation part       51.5871716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.91427825
  -Hartree energ DENC   =    -10132.67985468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33974852
  PAW double counting   =     28142.55115870   -28903.69299695
  entropy T*S    EENTRO =         0.01728658
  eigenvalues    EBANDS =     -2544.63048991
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62022752 eV

  energy without entropy =     -482.63751410  energy(sigma->0) =     -482.62598971


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8697
   2-  1s   -505.8692
   3-  1s   -505.8698
   4-  1s   -505.8692
   5-  1s   -506.0275
   6-  1s   -506.0269
   7-  1s   -506.0277
   8-  1s   -506.0269
   9-  1s   -506.0320
  10-  1s   -506.0321
  11-  1s   -506.0317
  12-  1s   -506.0352
  13-  1s   -506.1469
  14-  1s   -506.1470
  15-  1s   -506.1468
  16-  1s   -506.1477
  17-  1s   -505.9737
  18-  1s   -505.9743
  19-  1s   -505.9724
  20-  1s   -505.9743
  21-  1s   -505.9161
  22-  1s   -505.9166
  23-  1s   -505.9126
  24-  1s   -505.9166
  25-  1s   -267.2578
  26-  1s   -267.2573
  27-  1s   -267.2579
  28-  1s   -267.2573
  29-  1s   -267.3739
  30-  1s   -267.3744
  31-  1s   -267.3738
  32-  1s   -267.3753
  33-  1s   -267.2750
  34-  1s   -267.2754
  35-  1s   -267.2730
  36-  1s   -267.2755
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3153
  70-  1s   -378.3145
  71-  1s   -378.3144
  72-  1s   -378.3145
  73-  1s   -376.6096
  74-  1s   -376.6139
  75-  1s   -376.6139
  76-  1s   -376.6141
  77-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5719  3p    -77.7692
     
  78-  1s  -9518.5435  2s  -1151.9876  2p   -997.6378  3s   -123.5720  3p    -77.7693
     
  79-  1s  -9518.5432  2s  -1151.9872  2p   -997.6375  3s   -123.5717  3p    -77.7691
     
  80-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5718  3p    -77.7691
     

 E-fermi :  -0.6836     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0698      2.00000
      2     -22.0263      2.00000
      3     -21.9421      2.00000
      4     -21.9401      2.00000
      5     -21.8686      2.00000
      6     -21.8678      2.00000
      7     -21.8347      2.00000
      8     -21.8226      2.00000
      9     -21.8083      2.00000
     10     -21.7904      2.00000
     11     -21.7846      2.00000
     12     -21.7671      2.00000
     13     -20.0427      2.00000
     14     -20.0356      2.00000
     15     -20.0325      2.00000
     16     -20.0313      2.00000
     17     -19.8459      2.00000
     18     -19.7954      2.00000
     19     -19.6589      2.00000
     20     -19.6544      2.00000
     21     -19.5996      2.00000
     22     -19.5812      2.00000
     23     -19.5558      2.00000
     24     -19.5421      2.00000
     25     -19.5180      2.00000
     26     -19.4682      2.00000
     27     -19.4677      2.00000
     28     -19.4653      2.00000
     29     -14.4697      2.00000
     30     -14.4685      2.00000
     31     -14.4619      2.00000
     32     -14.4610      2.00000
     33      -9.9372      2.00000
     34      -9.8832      2.00000
     35      -9.8639      2.00000
     36      -9.8055      2.00000
     37      -9.7414      2.00000
     38      -9.6709      2.00000
     39      -9.5969      2.00000
     40      -9.5915      2.00000
     41      -9.2703      2.00000
     42      -9.1527      2.00000
     43      -9.1303      2.00000
     44      -9.0393      2.00000
     45      -8.5983      2.00000
     46      -8.5968      2.00000
     47      -8.5920      2.00000
     48      -8.5709      2.00000
     49      -8.5233      2.00000
     50      -8.5220      2.00000
     51      -8.2621      2.00000
     52      -8.2458      2.00000
     53      -8.2321      2.00000
     54      -8.2250      2.00000
     55      -7.8151      2.00000
     56      -7.6445      2.00000
     57      -7.6284      2.00000
     58      -7.6096      2.00000
     59      -7.5386      2.00000
     60      -7.4436      2.00000
     61      -7.4296      2.00000
     62      -7.4208      2.00000
     63      -7.3523      2.00000
     64      -7.3365      2.00000
     65      -7.1531      2.00000
     66      -7.1362      2.00000
     67      -7.1304      2.00000
     68      -7.0475      2.00000
     69      -6.8084      2.00000
     70      -6.7709      2.00000
     71      -6.7408      2.00000
     72      -6.7282      2.00000
     73      -6.6551      2.00000
     74      -6.5494      2.00000
     75      -6.4858      2.00000
     76      -6.3969      2.00000
     77      -6.2659      2.00000
     78      -6.2076      2.00000
     79      -6.1110      2.00000
     80      -6.0832      2.00000
     81      -6.0538      2.00000
     82      -5.9078      2.00000
     83      -5.7576      2.00000
     84      -5.7154      2.00000
     85      -5.6806      2.00000
     86      -5.5975      2.00000
     87      -5.5757      2.00000
     88      -5.5556      2.00000
     89      -5.4953      2.00000
     90      -5.4482      2.00000
     91      -5.4180      2.00000
     92      -5.4025      2.00000
     93      -5.3019      2.00000
     94      -5.2338      2.00000
     95      -5.1432      2.00000
     96      -5.0656      2.00000
     97      -4.9867      2.00000
     98      -4.9594      2.00000
     99      -4.8247      2.00000
    100      -4.7699      2.00000
    101      -4.7550      2.00000
    102      -4.6333      2.00000
    103      -4.5853      2.00000
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    105      -4.5184      2.00000
    106      -4.4821      2.00000
    107      -4.4395      2.00000
    108      -4.4194      2.00000
    109      -4.2608      2.00000
    110      -4.2433      2.00000
    111      -4.2038      2.00000
    112      -4.1353      2.00000
    113      -4.0991      2.00000
    114      -3.8960      2.00000
    115      -3.7725      2.00000
    116      -3.7675      2.00000
    117      -3.7467      2.00000
    118      -3.3497      2.00000
    119      -2.9820      2.00000
    120      -2.8444      2.00000
    121      -2.8106      2.00000
    122      -2.7219      2.00000
    123      -2.6723      2.00000
    124      -2.6626      2.00000
    125      -2.5903      2.00000
    126      -2.5053      2.00000
    127      -2.4769      2.00000
    128      -2.4444      2.00000
    129      -2.3613      2.00000
    130      -2.3128      2.00000
    131      -2.2926      2.00000
    132      -2.2894      2.00000
    133      -2.2028      2.00000
    134      -2.1680      2.00000
    135      -2.1080      2.00000
    136      -2.0876      2.00000
    137      -2.0759      2.00000
    138      -2.0557      2.00000
    139      -1.8705      2.00000
    140      -1.8645      2.00000
    141      -1.8267      2.00000
    142      -1.6536      2.00000
    143      -1.6416      2.00000
    144      -1.6302      2.00000
    145      -1.3523      2.00000
    146      -1.3061      2.00000
    147      -1.3057      2.00000
    148      -1.2422      2.00000
    149      -1.2409      2.00000
    150      -1.2137      2.00000
    151      -1.1643      2.00000
    152      -1.0571      2.00000
    153      -1.0268      2.00001
    154      -0.8155      2.06851
    155      -0.7472      1.87144
    156      -0.6974      1.23124
    157       3.5924      0.00000
    158       3.6314      0.00000
    159       3.6917      0.00000
    160       3.7628      0.00000
    161       3.7822      0.00000
    162       3.8891      0.00000
    163       4.0242      0.00000
    164       4.0731      0.00000
    165       4.1130      0.00000
    166       4.1260      0.00000
    167       4.2115      0.00000
    168       4.3916      0.00000
    169       4.6194      0.00000
    170       5.1044      0.00000
    171       5.7024      0.00000
    172       5.8620      0.00000
    173       6.0755      0.00000
    174       6.1393      0.00000
    175       6.3205      0.00000
    176       6.3991      0.00000
    177       6.5792      0.00000
    178       6.5969      0.00000
    179       6.7145      0.00000
    180       6.7675      0.00000
    181       6.8675      0.00000
    182       7.1116      0.00000
    183       7.1307      0.00000
    184       7.4109      0.00000
    185       7.4692      0.00000
    186       7.6073      0.00000
    187       7.7313      0.00000
    188       7.7426      0.00000
    189       7.8694      0.00000
    190       7.9227      0.00000
    191       8.0130      0.00000
    192       8.2306      0.00000
    193       8.2343      0.00000
    194       8.2653      0.00000
    195       8.3165      0.00000
    196       8.4407      0.00000
    197       8.5621      0.00000
    198       8.7094      0.00000
    199       8.7372      0.00000
    200       8.7623      0.00000
    201       8.9247      0.00000
    202       9.0811      0.00000
    203       9.2598      0.00000
    204       9.2705      0.00000
    205       9.2831      0.00000
    206       9.3806      0.00000
    207       9.4448      0.00000
    208       9.5979      0.00000
    209       9.7442      0.00000
    210       9.7482      0.00000
    211       9.7583      0.00000
    212       9.9050      0.00000
    213       9.9979      0.00000
    214      10.1751      0.00000
    215      10.1833      0.00000
    216      10.1929      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0435      2.00000
      2     -22.0051      2.00000
      3     -21.9832      2.00000
      4     -21.9607      2.00000
      5     -21.8563      2.00000
      6     -21.8539      2.00000
      7     -21.8360      2.00000
      8     -21.8293      2.00000
      9     -21.8068      2.00000
     10     -21.7998      2.00000
     11     -21.7817      2.00000
     12     -21.7715      2.00000
     13     -20.0402      2.00000
     14     -20.0354      2.00000
     15     -20.0338      2.00000
     16     -20.0322      2.00000
     17     -19.8039      2.00000
     18     -19.7605      2.00000
     19     -19.7132      2.00000
     20     -19.6912      2.00000
     21     -19.5785      2.00000
     22     -19.5607      2.00000
     23     -19.5500      2.00000
     24     -19.5415      2.00000
     25     -19.5151      2.00000
     26     -19.4891      2.00000
     27     -19.4734      2.00000
     28     -19.4717      2.00000
     29     -14.4677      2.00000
     30     -14.4665      2.00000
     31     -14.4637      2.00000
     32     -14.4627      2.00000
     33      -9.9210      2.00000
     34      -9.8912      2.00000
     35      -9.8386      2.00000
     36      -9.8099      2.00000
     37      -9.7192      2.00000
     38      -9.6566      2.00000
     39      -9.6427      2.00000
     40      -9.6178      2.00000
     41      -9.2394      2.00000
     42      -9.1818      2.00000
     43      -9.0575      2.00000
     44      -9.0249      2.00000
     45      -8.6121      2.00000
     46      -8.6029      2.00000
     47      -8.5885      2.00000
     48      -8.5784      2.00000
     49      -8.4777      2.00000
     50      -8.4172      2.00000
     51      -8.3002      2.00000
     52      -8.2591      2.00000
     53      -8.2437      2.00000
     54      -8.1913      2.00000
     55      -8.1116      2.00000
     56      -7.9650      2.00000
     57      -7.5910      2.00000
     58      -7.5274      2.00000
     59      -7.4521      2.00000
     60      -7.4192      2.00000
     61      -7.4183      2.00000
     62      -7.3914      2.00000
     63      -7.3874      2.00000
     64      -7.3551      2.00000
     65      -7.1437      2.00000
     66      -7.1299      2.00000
     67      -7.0811      2.00000
     68      -7.0578      2.00000
     69      -6.7842      2.00000
     70      -6.7317      2.00000
     71      -6.6846      2.00000
     72      -6.6383      2.00000
     73      -6.5884      2.00000
     74      -6.5632      2.00000
     75      -6.4217      2.00000
     76      -6.3957      2.00000
     77      -6.3062      2.00000
     78      -6.2468      2.00000
     79      -6.2129      2.00000
     80      -6.1388      2.00000
     81      -5.9828      2.00000
     82      -5.8492      2.00000
     83      -5.8423      2.00000
     84      -5.7269      2.00000
     85      -5.6899      2.00000
     86      -5.6162      2.00000
     87      -5.5825      2.00000
     88      -5.5572      2.00000
     89      -5.5083      2.00000
     90      -5.4914      2.00000
     91      -5.4290      2.00000
     92      -5.4174      2.00000
     93      -5.1947      2.00000
     94      -5.1605      2.00000
     95      -5.1480      2.00000
     96      -5.0742      2.00000
     97      -4.8651      2.00000
     98      -4.8114      2.00000
     99      -4.7858      2.00000
    100      -4.6901      2.00000
    101      -4.6796      2.00000
    102      -4.6266      2.00000
    103      -4.6242      2.00000
    104      -4.5687      2.00000
    105      -4.5652      2.00000
    106      -4.5118      2.00000
    107      -4.4950      2.00000
    108      -4.4377      2.00000
    109      -4.2509      2.00000
    110      -4.2291      2.00000
    111      -4.1597      2.00000
    112      -4.1436      2.00000
    113      -4.1033      2.00000
    114      -4.0449      2.00000
    115      -4.0240      2.00000
    116      -3.9784      2.00000
    117      -3.6306      2.00000
    118      -3.2885      2.00000
    119      -3.2718      2.00000
    120      -3.1069      2.00000
    121      -2.6445      2.00000
    122      -2.6423      2.00000
    123      -2.5923      2.00000
    124      -2.5396      2.00000
    125      -2.4785      2.00000
    126      -2.4320      2.00000
    127      -2.3999      2.00000
    128      -2.3960      2.00000
    129      -2.3099      2.00000
    130      -2.2703      2.00000
    131      -2.2412      2.00000
    132      -2.2003      2.00000
    133      -2.1935      2.00000
    134      -2.1642      2.00000
    135      -2.1450      2.00000
    136      -2.1200      2.00000
    137      -2.0771      2.00000
    138      -2.0132      2.00000
    139      -1.9755      2.00000
    140      -1.8602      2.00000
    141      -1.8552      2.00000
    142      -1.7264      2.00000
    143      -1.6653      2.00000
    144      -1.6592      2.00000
    145      -1.3641      2.00000
    146      -1.2936      2.00000
    147      -1.2854      2.00000
    148      -1.2706      2.00000
    149      -1.1881      2.00000
    150      -1.1791      2.00000
    151      -1.0915      2.00000
    152      -1.0397      2.00001
    153      -0.9921      2.00011
    154      -0.9058      2.00732
    155      -0.8501      2.04012
    156      -0.8218      2.06475
    157       3.6024      0.00000
    158       3.6734      0.00000
    159       3.7483      0.00000
    160       3.8151      0.00000
    161       3.8479      0.00000
    162       3.8715      0.00000
    163       3.9507      0.00000
    164       3.9860      0.00000
    165       4.0919      0.00000
    166       4.1527      0.00000
    167       4.2196      0.00000
    168       4.3334      0.00000
    169       4.8234      0.00000
    170       5.2871      0.00000
    171       5.2951      0.00000
    172       5.6500      0.00000
    173       6.0303      0.00000
    174       6.0923      0.00000
    175       6.2633      0.00000
    176       6.3027      0.00000
    177       6.5863      0.00000
    178       6.6040      0.00000
    179       6.7458      0.00000
    180       6.8539      0.00000
    181       6.9322      0.00000
    182       7.0502      0.00000
    183       7.1388      0.00000
    184       7.2965      0.00000
    185       7.4439      0.00000
    186       7.5856      0.00000
    187       7.6263      0.00000
    188       7.8745      0.00000
    189       7.9649      0.00000
    190       7.9985      0.00000
    191       8.1619      0.00000
    192       8.1980      0.00000
    193       8.3464      0.00000
    194       8.4200      0.00000
    195       8.4668      0.00000
    196       8.5295      0.00000
    197       8.6335      0.00000
    198       8.7046      0.00000
    199       8.7896      0.00000
    200       8.9005      0.00000
    201       9.0028      0.00000
    202       9.1198      0.00000
    203       9.1602      0.00000
    204       9.2228      0.00000
    205       9.2461      0.00000
    206       9.2959      0.00000
    207       9.3242      0.00000
    208       9.5362      0.00000
    209       9.6540      0.00000
    210       9.7172      0.00000
    211       9.9661      0.00000
    212      10.0251      0.00000
    213      10.0679      0.00000
    214      10.1000      0.00000
    215      10.1432      0.00000
    216      10.1594      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0391      2.00000
      2     -22.0121      2.00000
      3     -21.9331      2.00000
      4     -21.9314      2.00000
      5     -21.9007      2.00000
      6     -21.8937      2.00000
      7     -21.8291      2.00000
      8     -21.8236      2.00000
      9     -21.8069      2.00000
     10     -21.7993      2.00000
     11     -21.7890      2.00000
     12     -21.7739      2.00000
     13     -20.0379      2.00000
     14     -20.0344      2.00000
     15     -20.0322      2.00000
     16     -20.0318      2.00000
     17     -19.8133      2.00000
     18     -19.7785      2.00000
     19     -19.6556      2.00000
     20     -19.6466      2.00000
     21     -19.6377      2.00000
     22     -19.6328      2.00000
     23     -19.5343      2.00000
     24     -19.5302      2.00000
     25     -19.4989      2.00000
     26     -19.4782      2.00000
     27     -19.4734      2.00000
     28     -19.4710      2.00000
     29     -14.4675      2.00000
     30     -14.4667      2.00000
     31     -14.4634      2.00000
     32     -14.4628      2.00000
     33      -9.8453      2.00000
     34      -9.7947      2.00000
     35      -9.7738      2.00000
     36      -9.7059      2.00000
     37      -9.6742      2.00000
     38      -9.6379      2.00000
     39      -9.5736      2.00000
     40      -9.5265      2.00000
     41      -9.4225      2.00000
     42      -9.2922      2.00000
     43      -9.2450      2.00000
     44      -9.2042      2.00000
     45      -8.7074      2.00000
     46      -8.6970      2.00000
     47      -8.5784      2.00000
     48      -8.5751      2.00000
     49      -8.4453      2.00000
     50      -8.4293      2.00000
     51      -8.2645      2.00000
     52      -8.2585      2.00000
     53      -8.2117      2.00000
     54      -8.1843      2.00000
     55      -8.0541      2.00000
     56      -7.9379      2.00000
     57      -7.5544      2.00000
     58      -7.5191      2.00000
     59      -7.4897      2.00000
     60      -7.4631      2.00000
     61      -7.4226      2.00000
     62      -7.3791      2.00000
     63      -7.3587      2.00000
     64      -7.3423      2.00000
     65      -7.1031      2.00000
     66      -7.1005      2.00000
     67      -7.0735      2.00000
     68      -7.0370      2.00000
     69      -6.7319      2.00000
     70      -6.6753      2.00000
     71      -6.6711      2.00000
     72      -6.6222      2.00000
     73      -6.5962      2.00000
     74      -6.5847      2.00000
     75      -6.4895      2.00000
     76      -6.4876      2.00000
     77      -6.3051      2.00000
     78      -6.3002      2.00000
     79      -6.2252      2.00000
     80      -6.2184      2.00000
     81      -6.0017      2.00000
     82      -5.9206      2.00000
     83      -5.7787      2.00000
     84      -5.7509      2.00000
     85      -5.6535      2.00000
     86      -5.5928      2.00000
     87      -5.5796      2.00000
     88      -5.5471      2.00000
     89      -5.5111      2.00000
     90      -5.4615      2.00000
     91      -5.4115      2.00000
     92      -5.3730      2.00000
     93      -5.2119      2.00000
     94      -5.1957      2.00000
     95      -5.0995      2.00000
     96      -5.0975      2.00000
     97      -4.8523      2.00000
     98      -4.8306      2.00000
     99      -4.7712      2.00000
    100      -4.7234      2.00000
    101      -4.6763      2.00000
    102      -4.6629      2.00000
    103      -4.6124      2.00000
    104      -4.5616      2.00000
    105      -4.5481      2.00000
    106      -4.5125      2.00000
    107      -4.4853      2.00000
    108      -4.4494      2.00000
    109      -4.2619      2.00000
    110      -4.2409      2.00000
    111      -4.2062      2.00000
    112      -4.2027      2.00000
    113      -4.1599      2.00000
    114      -4.0607      2.00000
    115      -4.0586      2.00000
    116      -4.0023      2.00000
    117      -3.4908      2.00000
    118      -3.2126      2.00000
    119      -3.0640      2.00000
    120      -2.9916      2.00000
    121      -2.6185      2.00000
    122      -2.6129      2.00000
    123      -2.5437      2.00000
    124      -2.5339      2.00000
    125      -2.4468      2.00000
    126      -2.4232      2.00000
    127      -2.4094      2.00000
    128      -2.3028      2.00000
    129      -2.3021      2.00000
    130      -2.2637      2.00000
    131      -2.2497      2.00000
    132      -2.1940      2.00000
    133      -2.1838      2.00000
    134      -2.1646      2.00000
    135      -2.1171      2.00000
    136      -2.1049      2.00000
    137      -2.0173      2.00000
    138      -2.0165      2.00000
    139      -1.9465      2.00000
    140      -1.9214      2.00000
    141      -1.8356      2.00000
    142      -1.8175      2.00000
    143      -1.7747      2.00000
    144      -1.7219      2.00000
    145      -1.4762      2.00000
    146      -1.4472      2.00000
    147      -1.2751      2.00000
    148      -1.2670      2.00000
    149      -1.1784      2.00000
    150      -1.1446      2.00000
    151      -1.0645      2.00000
    152      -1.0282      2.00001
    153      -1.0065      2.00005
    154      -0.8850      2.01527
    155      -0.8638      2.02868
    156      -0.8229      2.06404
    157       3.5483      0.00000
    158       3.5730      0.00000
    159       3.7214      0.00000
    160       3.7602      0.00000
    161       3.8017      0.00000
    162       3.8604      0.00000
    163       3.9231      0.00000
    164       3.9593      0.00000
    165       4.1970      0.00000
    166       4.2068      0.00000
    167       4.2894      0.00000
    168       4.3673      0.00000
    169       4.9106      0.00000
    170       5.3500      0.00000
    171       5.5840      0.00000
    172       5.7689      0.00000
    173       6.0296      0.00000
    174       6.1448      0.00000
    175       6.1579      0.00000
    176       6.3180      0.00000
    177       6.3367      0.00000
    178       6.4108      0.00000
    179       6.5726      0.00000
    180       6.7114      0.00000
    181       6.9485      0.00000
    182       6.9760      0.00000
    183       7.1241      0.00000
    184       7.1960      0.00000
    185       7.6601      0.00000
    186       7.6810      0.00000
    187       7.8115      0.00000
    188       7.9224      0.00000
    189       7.9332      0.00000
    190       8.0558      0.00000
    191       8.0942      0.00000
    192       8.1278      0.00000
    193       8.2233      0.00000
    194       8.2390      0.00000
    195       8.3988      0.00000
    196       8.5088      0.00000
    197       8.5367      0.00000
    198       8.6690      0.00000
    199       8.8147      0.00000
    200       8.8964      0.00000
    201       8.9005      0.00000
    202       9.0798      0.00000
    203       9.1818      0.00000
    204       9.2058      0.00000
    205       9.2520      0.00000
    206       9.4700      0.00000
    207       9.5575      0.00000
    208       9.6801      0.00000
    209       9.7532      0.00000
    210       9.8054      0.00000
    211       9.8856      0.00000
    212       9.9223      0.00000
    213       9.9916      0.00000
    214      10.0898      0.00000
    215      10.1252      0.00000
    216      10.2156      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0173      2.00000
      2     -21.9941      2.00000
      3     -21.9662      2.00000
      4     -21.9529      2.00000
      5     -21.8782      2.00000
      6     -21.8762      2.00000
      7     -21.8424      2.00000
      8     -21.8355      2.00000
      9     -21.8121      2.00000
     10     -21.8012      2.00000
     11     -21.7851      2.00000
     12     -21.7758      2.00000
     13     -20.0371      2.00000
     14     -20.0341      2.00000
     15     -20.0327      2.00000
     16     -20.0317      2.00000
     17     -19.7784      2.00000
     18     -19.7497      2.00000
     19     -19.7001      2.00000
     20     -19.6831      2.00000
     21     -19.6026      2.00000
     22     -19.6017      2.00000
     23     -19.5470      2.00000
     24     -19.5449      2.00000
     25     -19.5063      2.00000
     26     -19.5007      2.00000
     27     -19.4688      2.00000
     28     -19.4639      2.00000
     29     -14.4665      2.00000
     30     -14.4656      2.00000
     31     -14.4642      2.00000
     32     -14.4635      2.00000
     33      -9.8356      2.00000
     34      -9.8055      2.00000
     35      -9.7554      2.00000
     36      -9.7154      2.00000
     37      -9.6380      2.00000
     38      -9.6262      2.00000
     39      -9.5853      2.00000
     40      -9.5592      2.00000
     41      -9.3851      2.00000
     42      -9.2990      2.00000
     43      -9.2661      2.00000
     44      -9.2204      2.00000
     45      -8.7179      2.00000
     46      -8.7066      2.00000
     47      -8.5846      2.00000
     48      -8.5768      2.00000
     49      -8.4115      2.00000
     50      -8.3600      2.00000
     51      -8.3025      2.00000
     52      -8.2779      2.00000
     53      -8.2105      2.00000
     54      -8.1349      2.00000
     55      -8.1137      2.00000
     56      -7.9873      2.00000
     57      -7.5387      2.00000
     58      -7.5198      2.00000
     59      -7.4936      2.00000
     60      -7.4697      2.00000
     61      -7.3984      2.00000
     62      -7.3763      2.00000
     63      -7.3629      2.00000
     64      -7.3454      2.00000
     65      -7.0981      2.00000
     66      -7.0935      2.00000
     67      -7.0758      2.00000
     68      -7.0467      2.00000
     69      -6.7532      2.00000
     70      -6.6905      2.00000
     71      -6.6777      2.00000
     72      -6.6448      2.00000
     73      -6.5752      2.00000
     74      -6.5543      2.00000
     75      -6.4768      2.00000
     76      -6.4294      2.00000
     77      -6.3227      2.00000
     78      -6.3094      2.00000
     79      -6.2452      2.00000
     80      -6.2020      2.00000
     81      -5.9885      2.00000
     82      -5.9262      2.00000
     83      -5.8120      2.00000
     84      -5.7778      2.00000
     85      -5.6409      2.00000
     86      -5.6086      2.00000
     87      -5.5741      2.00000
     88      -5.5397      2.00000
     89      -5.5040      2.00000
     90      -5.4851      2.00000
     91      -5.4172      2.00000
     92      -5.3653      2.00000
     93      -5.2229      2.00000
     94      -5.1633      2.00000
     95      -5.1190      2.00000
     96      -5.1048      2.00000
     97      -4.8882      2.00000
     98      -4.8298      2.00000
     99      -4.7762      2.00000
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    101      -4.6968      2.00000
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    106      -4.5140      2.00000
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    110      -4.2483      2.00000
    111      -4.2410      2.00000
    112      -4.2168      2.00000
    113      -4.1153      2.00000
    114      -4.0407      2.00000
    115      -4.0114      2.00000
    116      -3.8818      2.00000
    117      -3.3346      2.00000
    118      -3.1310      2.00000
    119      -2.9354      2.00000
    120      -2.8806      2.00000
    121      -2.8044      2.00000
    122      -2.7642      2.00000
    123      -2.6223      2.00000
    124      -2.5359      2.00000
    125      -2.4782      2.00000
    126      -2.4233      2.00000
    127      -2.3662      2.00000
    128      -2.3338      2.00000
    129      -2.2980      2.00000
    130      -2.2733      2.00000
    131      -2.2435      2.00000
    132      -2.2124      2.00000
    133      -2.1746      2.00000
    134      -2.1128      2.00000
    135      -2.0785      2.00000
    136      -2.0487      2.00000
    137      -2.0131      2.00000
    138      -1.9910      2.00000
    139      -1.9610      2.00000
    140      -1.9287      2.00000
    141      -1.8614      2.00000
    142      -1.8005      2.00000
    143      -1.7547      2.00000
    144      -1.7388      2.00000
    145      -1.4824      2.00000
    146      -1.4477      2.00000
    147      -1.3477      2.00000
    148      -1.2876      2.00000
    149      -1.2336      2.00000
    150      -1.1693      2.00000
    151      -1.1342      2.00000
    152      -1.1051      2.00000
    153      -0.9546      2.00086
    154      -0.8918      2.01214
    155      -0.8303      2.05816
    156      -0.7744      2.02555
    157       3.5955      0.00000
    158       3.6407      0.00000
    159       3.7015      0.00000
    160       3.7618      0.00000
    161       3.8257      0.00000
    162       3.8755      0.00000
    163       3.9049      0.00000
    164       3.9480      0.00000
    165       4.1308      0.00000
    166       4.2148      0.00000
    167       4.2620      0.00000
    168       4.3310      0.00000
    169       5.0680      0.00000
    170       5.4355      0.00000
    171       5.5041      0.00000
    172       5.7125      0.00000
    173       5.8479      0.00000
    174       5.9912      0.00000
    175       6.0466      0.00000
    176       6.1668      0.00000
    177       6.3454      0.00000
    178       6.3976      0.00000
    179       6.4622      0.00000
    180       6.6046      0.00000
    181       7.0559      0.00000
    182       7.1060      0.00000
    183       7.2668      0.00000
    184       7.3400      0.00000
    185       7.6644      0.00000
    186       7.7636      0.00000
    187       7.8518      0.00000
    188       7.9522      0.00000
    189       8.0367      0.00000
    190       8.0713      0.00000
    191       8.1415      0.00000
    192       8.2249      0.00000
    193       8.3443      0.00000
    194       8.3711      0.00000
    195       8.4289      0.00000
    196       8.4760      0.00000
    197       8.6163      0.00000
    198       8.6699      0.00000
    199       8.8271      0.00000
    200       8.9419      0.00000
    201       9.0463      0.00000
    202       9.1086      0.00000
    203       9.1676      0.00000
    204       9.2740      0.00000
    205       9.3024      0.00000
    206       9.4119      0.00000
    207       9.5118      0.00000
    208       9.5731      0.00000
    209       9.6593      0.00000
    210       9.7487      0.00000
    211       9.8126      0.00000
    212       9.9005      0.00000
    213       9.9902      0.00000
    214      10.0338      0.00000
    215      10.1074      0.00000
    216      10.1522      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0435      2.00000
      2     -22.0051      2.00000
      3     -21.9832      2.00000
      4     -21.9607      2.00000
      5     -21.8563      2.00000
      6     -21.8539      2.00000
      7     -21.8359      2.00000
      8     -21.8294      2.00000
      9     -21.8068      2.00000
     10     -21.7998      2.00000
     11     -21.7816      2.00000
     12     -21.7715      2.00000
     13     -20.0400      2.00000
     14     -20.0356      2.00000
     15     -20.0337      2.00000
     16     -20.0321      2.00000
     17     -19.8040      2.00000
     18     -19.7605      2.00000
     19     -19.7131      2.00000
     20     -19.6912      2.00000
     21     -19.5785      2.00000
     22     -19.5607      2.00000
     23     -19.5501      2.00000
     24     -19.5415      2.00000
     25     -19.5151      2.00000
     26     -19.4891      2.00000
     27     -19.4734      2.00000
     28     -19.4717      2.00000
     29     -14.4677      2.00000
     30     -14.4665      2.00000
     31     -14.4638      2.00000
     32     -14.4627      2.00000
     33      -9.9210      2.00000
     34      -9.8912      2.00000
     35      -9.8386      2.00000
     36      -9.8099      2.00000
     37      -9.7192      2.00000
     38      -9.6566      2.00000
     39      -9.6427      2.00000
     40      -9.6178      2.00000
     41      -9.2394      2.00000
     42      -9.1817      2.00000
     43      -9.0576      2.00000
     44      -9.0248      2.00000
     45      -8.6121      2.00000
     46      -8.6031      2.00000
     47      -8.5886      2.00000
     48      -8.5783      2.00000
     49      -8.4776      2.00000
     50      -8.4174      2.00000
     51      -8.3001      2.00000
     52      -8.2593      2.00000
     53      -8.2437      2.00000
     54      -8.1912      2.00000
     55      -8.1112      2.00000
     56      -7.9654      2.00000
     57      -7.5911      2.00000
     58      -7.5270      2.00000
     59      -7.4522      2.00000
     60      -7.4186      2.00000
     61      -7.4183      2.00000
     62      -7.3920      2.00000
     63      -7.3877      2.00000
     64      -7.3549      2.00000
     65      -7.1430      2.00000
     66      -7.1298      2.00000
     67      -7.0816      2.00000
     68      -7.0577      2.00000
     69      -6.7851      2.00000
     70      -6.7304      2.00000
     71      -6.6861      2.00000
     72      -6.6368      2.00000
     73      -6.5897      2.00000
     74      -6.5627      2.00000
     75      -6.4221      2.00000
     76      -6.3948      2.00000
     77      -6.3063      2.00000
     78      -6.2467      2.00000
     79      -6.2129      2.00000
     80      -6.1389      2.00000
     81      -5.9834      2.00000
     82      -5.8489      2.00000
     83      -5.8424      2.00000
     84      -5.7272      2.00000
     85      -5.6898      2.00000
     86      -5.6155      2.00000
     87      -5.5824      2.00000
     88      -5.5572      2.00000
     89      -5.5081      2.00000
     90      -5.4914      2.00000
     91      -5.4290      2.00000
     92      -5.4179      2.00000
     93      -5.1945      2.00000
     94      -5.1607      2.00000
     95      -5.1482      2.00000
     96      -5.0744      2.00000
     97      -4.8652      2.00000
     98      -4.8113      2.00000
     99      -4.7857      2.00000
    100      -4.6901      2.00000
    101      -4.6795      2.00000
    102      -4.6266      2.00000
    103      -4.6242      2.00000
    104      -4.5687      2.00000
    105      -4.5653      2.00000
    106      -4.5118      2.00000
    107      -4.4950      2.00000
    108      -4.4377      2.00000
    109      -4.2509      2.00000
    110      -4.2290      2.00000
    111      -4.1595      2.00000
    112      -4.1436      2.00000
    113      -4.1035      2.00000
    114      -4.0450      2.00000
    115      -4.0239      2.00000
    116      -3.9783      2.00000
    117      -3.6306      2.00000
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    120      -3.1070      2.00000
    121      -2.6447      2.00000
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    123      -2.5922      2.00000
    124      -2.5398      2.00000
    125      -2.4781      2.00000
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    127      -2.4003      2.00000
    128      -2.3959      2.00000
    129      -2.3096      2.00000
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    133      -2.1936      2.00000
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    139      -1.9756      2.00000
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    143      -1.6651      2.00000
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    147      -1.2852      2.00000
    148      -1.2704      2.00000
    149      -1.1884      2.00000
    150      -1.1793      2.00000
    151      -1.0913      2.00000
    152      -1.0397      2.00001
    153      -0.9920      2.00012
    154      -0.9058      2.00731
    155      -0.8502      2.04005
    156      -0.8218      2.06478
    157       3.6024      0.00000
    158       3.6734      0.00000
    159       3.7484      0.00000
    160       3.8150      0.00000
    161       3.8478      0.00000
    162       3.8715      0.00000
    163       3.9508      0.00000
    164       3.9859      0.00000
    165       4.0919      0.00000
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    168       4.3334      0.00000
    169       4.8234      0.00000
    170       5.2871      0.00000
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    172       5.6503      0.00000
    173       6.0315      0.00000
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    178       6.6044      0.00000
    179       6.7466      0.00000
    180       6.8544      0.00000
    181       6.9321      0.00000
    182       7.0511      0.00000
    183       7.1388      0.00000
    184       7.2941      0.00000
    185       7.4429      0.00000
    186       7.5871      0.00000
    187       7.6270      0.00000
    188       7.8738      0.00000
    189       7.9654      0.00000
    190       7.9976      0.00000
    191       8.1643      0.00000
    192       8.1980      0.00000
    193       8.3432      0.00000
    194       8.4211      0.00000
    195       8.4697      0.00000
    196       8.5280      0.00000
    197       8.6329      0.00000
    198       8.7036      0.00000
    199       8.7922      0.00000
    200       8.9006      0.00000
    201       9.0002      0.00000
    202       9.1247      0.00000
    203       9.1608      0.00000
    204       9.2156      0.00000
    205       9.2458      0.00000
    206       9.2978      0.00000
    207       9.3239      0.00000
    208       9.5376      0.00000
    209       9.6530      0.00000
    210       9.7185      0.00000
    211       9.9647      0.00000
    212      10.0220      0.00000
    213      10.0668      0.00000
    214      10.1005      0.00000
    215      10.1440      0.00000
    216      10.1634      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0173      2.00000
      2     -21.9940      2.00000
      3     -21.9663      2.00000
      4     -21.9528      2.00000
      5     -21.8784      2.00000
      6     -21.8761      2.00000
      7     -21.8425      2.00000
      8     -21.8353      2.00000
      9     -21.8121      2.00000
     10     -21.8013      2.00000
     11     -21.7853      2.00000
     12     -21.7757      2.00000
     13     -20.0371      2.00000
     14     -20.0344      2.00000
     15     -20.0324      2.00000
     16     -20.0317      2.00000
     17     -19.7785      2.00000
     18     -19.7495      2.00000
     19     -19.7002      2.00000
     20     -19.6829      2.00000
     21     -19.6026      2.00000
     22     -19.6017      2.00000
     23     -19.5469      2.00000
     24     -19.5449      2.00000
     25     -19.5062      2.00000
     26     -19.5009      2.00000
     27     -19.4687      2.00000
     28     -19.4640      2.00000
     29     -14.4665      2.00000
     30     -14.4655      2.00000
     31     -14.4643      2.00000
     32     -14.4635      2.00000
     33      -9.8356      2.00000
     34      -9.8054      2.00000
     35      -9.7555      2.00000
     36      -9.7153      2.00000
     37      -9.6380      2.00000
     38      -9.6264      2.00000
     39      -9.5853      2.00000
     40      -9.5591      2.00000
     41      -9.3851      2.00000
     42      -9.2989      2.00000
     43      -9.2661      2.00000
     44      -9.2205      2.00000
     45      -8.7181      2.00000
     46      -8.7063      2.00000
     47      -8.5850      2.00000
     48      -8.5762      2.00000
     49      -8.4116      2.00000
     50      -8.3605      2.00000
     51      -8.3027      2.00000
     52      -8.2774      2.00000
     53      -8.2105      2.00000
     54      -8.1351      2.00000
     55      -8.1136      2.00000
     56      -7.9867      2.00000
     57      -7.5397      2.00000
     58      -7.5193      2.00000
     59      -7.4931      2.00000
     60      -7.4701      2.00000
     61      -7.3996      2.00000
     62      -7.3752      2.00000
     63      -7.3633      2.00000
     64      -7.3449      2.00000
     65      -7.0981      2.00000
     66      -7.0913      2.00000
     67      -7.0773      2.00000
     68      -7.0477      2.00000
     69      -6.7535      2.00000
     70      -6.6891      2.00000
     71      -6.6794      2.00000
     72      -6.6446      2.00000
     73      -6.5743      2.00000
     74      -6.5550      2.00000
     75      -6.4762      2.00000
     76      -6.4292      2.00000
     77      -6.3225      2.00000
     78      -6.3092      2.00000
     79      -6.2456      2.00000
     80      -6.2021      2.00000
     81      -5.9884      2.00000
     82      -5.9269      2.00000
     83      -5.8107      2.00000
     84      -5.7794      2.00000
     85      -5.6406      2.00000
     86      -5.6084      2.00000
     87      -5.5743      2.00000
     88      -5.5396      2.00000
     89      -5.5035      2.00000
     90      -5.4850      2.00000
     91      -5.4172      2.00000
     92      -5.3653      2.00000
     93      -5.2230      2.00000
     94      -5.1638      2.00000
     95      -5.1190      2.00000
     96      -5.1047      2.00000
     97      -4.8877      2.00000
     98      -4.8300      2.00000
     99      -4.7764      2.00000
    100      -4.7385      2.00000
    101      -4.6968      2.00000
    102      -4.6695      2.00000
    103      -4.6253      2.00000
    104      -4.6131      2.00000
    105      -4.5837      2.00000
    106      -4.5140      2.00000
    107      -4.4627      2.00000
    108      -4.4264      2.00000
    109      -4.2661      2.00000
    110      -4.2484      2.00000
    111      -4.2411      2.00000
    112      -4.2167      2.00000
    113      -4.1150      2.00000
    114      -4.0409      2.00000
    115      -4.0113      2.00000
    116      -3.8819      2.00000
    117      -3.3344      2.00000
    118      -3.1309      2.00000
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    120      -2.8809      2.00000
    121      -2.8045      2.00000
    122      -2.7643      2.00000
    123      -2.6225      2.00000
    124      -2.5358      2.00000
    125      -2.4784      2.00000
    126      -2.4232      2.00000
    127      -2.3660      2.00000
    128      -2.3339      2.00000
    129      -2.2977      2.00000
    130      -2.2731      2.00000
    131      -2.2433      2.00000
    132      -2.2124      2.00000
    133      -2.1745      2.00000
    134      -2.1129      2.00000
    135      -2.0783      2.00000
    136      -2.0486      2.00000
    137      -2.0133      2.00000
    138      -1.9908      2.00000
    139      -1.9610      2.00000
    140      -1.9286      2.00000
    141      -1.8616      2.00000
    142      -1.8003      2.00000
    143      -1.7550      2.00000
    144      -1.7387      2.00000
    145      -1.4821      2.00000
    146      -1.4483      2.00000
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    148      -1.2883      2.00000
    149      -1.2335      2.00000
    150      -1.1686      2.00000
    151      -1.1340      2.00000
    152      -1.1046      2.00000
    153      -0.9557      2.00082
    154      -0.8914      2.01232
    155      -0.8302      2.05824
    156      -0.7745      2.02591
    157       3.5954      0.00000
    158       3.6406      0.00000
    159       3.7018      0.00000
    160       3.7616      0.00000
    161       3.8256      0.00000
    162       3.8754      0.00000
    163       3.9051      0.00000
    164       3.9479      0.00000
    165       4.1306      0.00000
    166       4.2146      0.00000
    167       4.2624      0.00000
    168       4.3310      0.00000
    169       5.0678      0.00000
    170       5.4357      0.00000
    171       5.5038      0.00000
    172       5.7131      0.00000
    173       5.8485      0.00000
    174       5.9906      0.00000
    175       6.0471      0.00000
    176       6.1666      0.00000
    177       6.3452      0.00000
    178       6.3968      0.00000
    179       6.4618      0.00000
    180       6.6046      0.00000
    181       7.0559      0.00000
    182       7.1076      0.00000
    183       7.2673      0.00000
    184       7.3395      0.00000
    185       7.6655      0.00000
    186       7.7634      0.00000
    187       7.8524      0.00000
    188       7.9527      0.00000
    189       8.0371      0.00000
    190       8.0720      0.00000
    191       8.1398      0.00000
    192       8.2215      0.00000
    193       8.3423      0.00000
    194       8.3693      0.00000
    195       8.4287      0.00000
    196       8.4812      0.00000
    197       8.6130      0.00000
    198       8.6674      0.00000
    199       8.8279      0.00000
    200       8.9434      0.00000
    201       9.0509      0.00000
    202       9.1121      0.00000
    203       9.1629      0.00000
    204       9.2745      0.00000
    205       9.3020      0.00000
    206       9.4105      0.00000
    207       9.5133      0.00000
    208       9.5733      0.00000
    209       9.6643      0.00000
    210       9.7459      0.00000
    211       9.8127      0.00000
    212       9.8983      0.00000
    213       9.9863      0.00000
    214      10.0342      0.00000
    215      10.1114      0.00000
    216      10.1507      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0391      2.00000
      2     -22.0121      2.00000
      3     -21.9332      2.00000
      4     -21.9314      2.00000
      5     -21.9004      2.00000
      6     -21.8939      2.00000
      7     -21.8297      2.00000
      8     -21.8233      2.00000
      9     -21.8064      2.00000
     10     -21.7995      2.00000
     11     -21.7890      2.00000
     12     -21.7739      2.00000
     13     -20.0381      2.00000
     14     -20.0339      2.00000
     15     -20.0325      2.00000
     16     -20.0318      2.00000
     17     -19.8133      2.00000
     18     -19.7785      2.00000
     19     -19.6555      2.00000
     20     -19.6466      2.00000
     21     -19.6376      2.00000
     22     -19.6330      2.00000
     23     -19.5339      2.00000
     24     -19.5309      2.00000
     25     -19.4984      2.00000
     26     -19.4783      2.00000
     27     -19.4734      2.00000
     28     -19.4711      2.00000
     29     -14.4675      2.00000
     30     -14.4667      2.00000
     31     -14.4634      2.00000
     32     -14.4628      2.00000
     33      -9.8451      2.00000
     34      -9.7947      2.00000
     35      -9.7741      2.00000
     36      -9.7059      2.00000
     37      -9.6742      2.00000
     38      -9.6380      2.00000
     39      -9.5736      2.00000
     40      -9.5265      2.00000
     41      -9.4223      2.00000
     42      -9.2923      2.00000
     43      -9.2450      2.00000
     44      -9.2042      2.00000
     45      -8.7074      2.00000
     46      -8.6970      2.00000
     47      -8.5785      2.00000
     48      -8.5750      2.00000
     49      -8.4450      2.00000
     50      -8.4292      2.00000
     51      -8.2643      2.00000
     52      -8.2590      2.00000
     53      -8.2122      2.00000
     54      -8.1838      2.00000
     55      -8.0537      2.00000
     56      -7.9382      2.00000
     57      -7.5545      2.00000
     58      -7.5188      2.00000
     59      -7.4893      2.00000
     60      -7.4628      2.00000
     61      -7.4234      2.00000
     62      -7.3791      2.00000
     63      -7.3589      2.00000
     64      -7.3423      2.00000
     65      -7.1033      2.00000
     66      -7.1000      2.00000
     67      -7.0726      2.00000
     68      -7.0378      2.00000
     69      -6.7316      2.00000
     70      -6.6761      2.00000
     71      -6.6707      2.00000
     72      -6.6224      2.00000
     73      -6.5964      2.00000
     74      -6.5847      2.00000
     75      -6.4887      2.00000
     76      -6.4872      2.00000
     77      -6.3057      2.00000
     78      -6.3006      2.00000
     79      -6.2251      2.00000
     80      -6.2184      2.00000
     81      -6.0021      2.00000
     82      -5.9196      2.00000
     83      -5.7781      2.00000
     84      -5.7517      2.00000
     85      -5.6548      2.00000
     86      -5.5924      2.00000
     87      -5.5794      2.00000
     88      -5.5473      2.00000
     89      -5.5111      2.00000
     90      -5.4605      2.00000
     91      -5.4117      2.00000
     92      -5.3730      2.00000
     93      -5.2118      2.00000
     94      -5.1958      2.00000
     95      -5.0999      2.00000
     96      -5.0972      2.00000
     97      -4.8523      2.00000
     98      -4.8307      2.00000
     99      -4.7711      2.00000
    100      -4.7235      2.00000
    101      -4.6761      2.00000
    102      -4.6630      2.00000
    103      -4.6124      2.00000
    104      -4.5615      2.00000
    105      -4.5481      2.00000
    106      -4.5126      2.00000
    107      -4.4853      2.00000
    108      -4.4493      2.00000
    109      -4.2619      2.00000
    110      -4.2409      2.00000
    111      -4.2062      2.00000
    112      -4.2028      2.00000
    113      -4.1598      2.00000
    114      -4.0606      2.00000
    115      -4.0586      2.00000
    116      -4.0022      2.00000
    117      -3.4908      2.00000
    118      -3.2127      2.00000
    119      -3.0637      2.00000
    120      -2.9919      2.00000
    121      -2.6185      2.00000
    122      -2.6128      2.00000
    123      -2.5437      2.00000
    124      -2.5341      2.00000
    125      -2.4467      2.00000
    126      -2.4229      2.00000
    127      -2.4093      2.00000
    128      -2.3028      2.00000
    129      -2.3023      2.00000
    130      -2.2636      2.00000
    131      -2.2497      2.00000
    132      -2.1941      2.00000
    133      -2.1837      2.00000
    134      -2.1648      2.00000
    135      -2.1170      2.00000
    136      -2.1049      2.00000
    137      -2.0173      2.00000
    138      -2.0166      2.00000
    139      -1.9466      2.00000
    140      -1.9213      2.00000
    141      -1.8356      2.00000
    142      -1.8175      2.00000
    143      -1.7745      2.00000
    144      -1.7220      2.00000
    145      -1.4763      2.00000
    146      -1.4470      2.00000
    147      -1.2747      2.00000
    148      -1.2669      2.00000
    149      -1.1784      2.00000
    150      -1.1451      2.00000
    151      -1.0645      2.00000
    152      -1.0281      2.00001
    153      -1.0063      2.00005
    154      -0.8850      2.01525
    155      -0.8640      2.02851
    156      -0.8227      2.06418
    157       3.5484      0.00000
    158       3.5729      0.00000
    159       3.7213      0.00000
    160       3.7602      0.00000
    161       3.8018      0.00000
    162       3.8604      0.00000
    163       3.9233      0.00000
    164       3.9591      0.00000
    165       4.1967      0.00000
    166       4.2070      0.00000
    167       4.2895      0.00000
    168       4.3673      0.00000
    169       4.9108      0.00000
    170       5.3494      0.00000
    171       5.5834      0.00000
    172       5.7695      0.00000
    173       6.0299      0.00000
    174       6.1452      0.00000
    175       6.1587      0.00000
    176       6.3181      0.00000
    177       6.3364      0.00000
    178       6.4096      0.00000
    179       6.5732      0.00000
    180       6.7112      0.00000
    181       6.9490      0.00000
    182       6.9751      0.00000
    183       7.1230      0.00000
    184       7.1963      0.00000
    185       7.6624      0.00000
    186       7.6792      0.00000
    187       7.8114      0.00000
    188       7.9207      0.00000
    189       7.9408      0.00000
    190       8.0559      0.00000
    191       8.0909      0.00000
    192       8.1271      0.00000
    193       8.2236      0.00000
    194       8.2397      0.00000
    195       8.3937      0.00000
    196       8.5125      0.00000
    197       8.5404      0.00000
    198       8.6615      0.00000
    199       8.8101      0.00000
    200       8.8979      0.00000
    201       8.9047      0.00000
    202       9.0826      0.00000
    203       9.1800      0.00000
    204       9.2034      0.00000
    205       9.2538      0.00000
    206       9.4754      0.00000
    207       9.5540      0.00000
    208       9.6806      0.00000
    209       9.7519      0.00000
    210       9.8065      0.00000
    211       9.8853      0.00000
    212       9.9221      0.00000
    213       9.9916      0.00000
    214      10.0894      0.00000
    215      10.1234      0.00000
    216      10.2155      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0173      2.00000
      2     -21.9941      2.00000
      3     -21.9663      2.00000
      4     -21.9528      2.00000
      5     -21.8782      2.00000
      6     -21.8763      2.00000
      7     -21.8426      2.00000
      8     -21.8353      2.00000
      9     -21.8121      2.00000
     10     -21.8012      2.00000
     11     -21.7853      2.00000
     12     -21.7756      2.00000
     13     -20.0373      2.00000
     14     -20.0339      2.00000
     15     -20.0326      2.00000
     16     -20.0319      2.00000
     17     -19.7784      2.00000
     18     -19.7496      2.00000
     19     -19.7002      2.00000
     20     -19.6829      2.00000
     21     -19.6028      2.00000
     22     -19.6015      2.00000
     23     -19.5472      2.00000
     24     -19.5447      2.00000
     25     -19.5060      2.00000
     26     -19.5010      2.00000
     27     -19.4687      2.00000
     28     -19.4640      2.00000
     29     -14.4665      2.00000
     30     -14.4656      2.00000
     31     -14.4642      2.00000
     32     -14.4636      2.00000
     33      -9.8353      2.00000
     34      -9.8055      2.00000
     35      -9.7558      2.00000
     36      -9.7153      2.00000
     37      -9.6379      2.00000
     38      -9.6265      2.00000
     39      -9.5853      2.00000
     40      -9.5591      2.00000
     41      -9.3849      2.00000
     42      -9.2989      2.00000
     43      -9.2661      2.00000
     44      -9.2206      2.00000
     45      -8.7181      2.00000
     46      -8.7063      2.00000
     47      -8.5851      2.00000
     48      -8.5762      2.00000
     49      -8.4116      2.00000
     50      -8.3601      2.00000
     51      -8.3028      2.00000
     52      -8.2773      2.00000
     53      -8.2107      2.00000
     54      -8.1356      2.00000
     55      -8.1132      2.00000
     56      -7.9867      2.00000
     57      -7.5395      2.00000
     58      -7.5192      2.00000
     59      -7.4929      2.00000
     60      -7.4702      2.00000
     61      -7.3993      2.00000
     62      -7.3761      2.00000
     63      -7.3631      2.00000
     64      -7.3452      2.00000
     65      -7.0991      2.00000
     66      -7.0908      2.00000
     67      -7.0760      2.00000
     68      -7.0487      2.00000
     69      -6.7529      2.00000
     70      -6.6900      2.00000
     71      -6.6776      2.00000
     72      -6.6452      2.00000
     73      -6.5744      2.00000
     74      -6.5547      2.00000
     75      -6.4768      2.00000
     76      -6.4290      2.00000
     77      -6.3227      2.00000
     78      -6.3092      2.00000
     79      -6.2462      2.00000
     80      -6.2018      2.00000
     81      -5.9879      2.00000
     82      -5.9269      2.00000
     83      -5.8108      2.00000
     84      -5.7791      2.00000
     85      -5.6413      2.00000
     86      -5.6088      2.00000
     87      -5.5742      2.00000
     88      -5.5396      2.00000
     89      -5.5034      2.00000
     90      -5.4848      2.00000
     91      -5.4171      2.00000
     92      -5.3654      2.00000
     93      -5.2239      2.00000
     94      -5.1639      2.00000
     95      -5.1178      2.00000
     96      -5.1042      2.00000
     97      -4.8884      2.00000
     98      -4.8300      2.00000
     99      -4.7763      2.00000
    100      -4.7384      2.00000
    101      -4.6969      2.00000
    102      -4.6694      2.00000
    103      -4.6253      2.00000
    104      -4.6131      2.00000
    105      -4.5836      2.00000
    106      -4.5140      2.00000
    107      -4.4627      2.00000
    108      -4.4263      2.00000
    109      -4.2662      2.00000
    110      -4.2484      2.00000
    111      -4.2410      2.00000
    112      -4.2167      2.00000
    113      -4.1150      2.00000
    114      -4.0410      2.00000
    115      -4.0112      2.00000
    116      -3.8818      2.00000
    117      -3.3344      2.00000
    118      -3.1309      2.00000
    119      -2.9355      2.00000
    120      -2.8811      2.00000
    121      -2.8044      2.00000
    122      -2.7642      2.00000
    123      -2.6223      2.00000
    124      -2.5361      2.00000
    125      -2.4782      2.00000
    126      -2.4234      2.00000
    127      -2.3660      2.00000
    128      -2.3337      2.00000
    129      -2.2977      2.00000
    130      -2.2732      2.00000
    131      -2.2435      2.00000
    132      -2.2125      2.00000
    133      -2.1745      2.00000
    134      -2.1128      2.00000
    135      -2.0783      2.00000
    136      -2.0486      2.00000
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    138      -1.9909      2.00000
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    140      -1.9287      2.00000
    141      -1.8616      2.00000
    142      -1.8002      2.00000
    143      -1.7551      2.00000
    144      -1.7388      2.00000
    145      -1.4823      2.00000
    146      -1.4477      2.00000
    147      -1.3478      2.00000
    148      -1.2882      2.00000
    149      -1.2335      2.00000
    150      -1.1691      2.00000
    151      -1.1334      2.00000
    152      -1.1045      2.00000
    153      -0.9557      2.00082
    154      -0.8916      2.01220
    155      -0.8301      2.05832
    156      -0.7744      2.02574
    157       3.5955      0.00000
    158       3.6406      0.00000
    159       3.7016      0.00000
    160       3.7616      0.00000
    161       3.8258      0.00000
    162       3.8758      0.00000
    163       3.9048      0.00000
    164       3.9477      0.00000
    165       4.1306      0.00000
    166       4.2150      0.00000
    167       4.2620      0.00000
    168       4.3310      0.00000
    169       5.0681      0.00000
    170       5.4359      0.00000
    171       5.5034      0.00000
    172       5.7127      0.00000
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    174       5.9918      0.00000
    175       6.0472      0.00000
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    177       6.3465      0.00000
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    180       6.6044      0.00000
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    183       7.2681      0.00000
    184       7.3397      0.00000
    185       7.6650      0.00000
    186       7.7630      0.00000
    187       7.8558      0.00000
    188       7.9511      0.00000
    189       8.0365      0.00000
    190       8.0683      0.00000
    191       8.1402      0.00000
    192       8.2208      0.00000
    193       8.3471      0.00000
    194       8.3727      0.00000
    195       8.4288      0.00000
    196       8.4788      0.00000
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    198       8.6680      0.00000
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    200       8.9385      0.00000
    201       9.0500      0.00000
    202       9.1150      0.00000
    203       9.1662      0.00000
    204       9.2750      0.00000
    205       9.2995      0.00000
    206       9.4121      0.00000
    207       9.5119      0.00000
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    209       9.6648      0.00000
    210       9.7439      0.00000
    211       9.8144      0.00000
    212       9.8989      0.00000
    213       9.9866      0.00000
    214      10.0349      0.00000
    215      10.1082      0.00000
    216      10.1535      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9942      2.00000
      3     -21.9662      2.00000
      4     -21.9529      2.00000
      5     -21.8783      2.00000
      6     -21.8760      2.00000
      7     -21.8428      2.00000
      8     -21.8353      2.00000
      9     -21.8119      2.00000
     10     -21.8013      2.00000
     11     -21.7852      2.00000
     12     -21.7758      2.00000
     13     -20.0372      2.00000
     14     -20.0339      2.00000
     15     -20.0328      2.00000
     16     -20.0318      2.00000
     17     -19.7783      2.00000
     18     -19.7497      2.00000
     19     -19.7000      2.00000
     20     -19.6831      2.00000
     21     -19.6028      2.00000
     22     -19.6015      2.00000
     23     -19.5473      2.00000
     24     -19.5447      2.00000
     25     -19.5061      2.00000
     26     -19.5009      2.00000
     27     -19.4688      2.00000
     28     -19.4639      2.00000
     29     -14.4665      2.00000
     30     -14.4656      2.00000
     31     -14.4642      2.00000
     32     -14.4636      2.00000
     33      -9.8353      2.00000
     34      -9.8055      2.00000
     35      -9.7559      2.00000
     36      -9.7152      2.00000
     37      -9.6380      2.00000
     38      -9.6264      2.00000
     39      -9.5853      2.00000
     40      -9.5591      2.00000
     41      -9.3850      2.00000
     42      -9.2989      2.00000
     43      -9.2662      2.00000
     44      -9.2205      2.00000
     45      -8.7179      2.00000
     46      -8.7066      2.00000
     47      -8.5845      2.00000
     48      -8.5768      2.00000
     49      -8.4115      2.00000
     50      -8.3599      2.00000
     51      -8.3030      2.00000
     52      -8.2771      2.00000
     53      -8.2110      2.00000
     54      -8.1349      2.00000
     55      -8.1135      2.00000
     56      -7.9875      2.00000
     57      -7.5386      2.00000
     58      -7.5192      2.00000
     59      -7.4934      2.00000
     60      -7.4705      2.00000
     61      -7.3986      2.00000
     62      -7.3756      2.00000
     63      -7.3645      2.00000
     64      -7.3447      2.00000
     65      -7.0980      2.00000
     66      -7.0911      2.00000
     67      -7.0757      2.00000
     68      -7.0496      2.00000
     69      -6.7527      2.00000
     70      -6.6885      2.00000
     71      -6.6781      2.00000
     72      -6.6456      2.00000
     73      -6.5744      2.00000
     74      -6.5561      2.00000
     75      -6.4770      2.00000
     76      -6.4295      2.00000
     77      -6.3226      2.00000
     78      -6.3088      2.00000
     79      -6.2453      2.00000
     80      -6.2020      2.00000
     81      -5.9889      2.00000
     82      -5.9258      2.00000
     83      -5.8113      2.00000
     84      -5.7779      2.00000
     85      -5.6422      2.00000
     86      -5.6087      2.00000
     87      -5.5740      2.00000
     88      -5.5396      2.00000
     89      -5.5035      2.00000
     90      -5.4848      2.00000
     91      -5.4170      2.00000
     92      -5.3658      2.00000
     93      -5.2224      2.00000
     94      -5.1638      2.00000
     95      -5.1189      2.00000
     96      -5.1045      2.00000
     97      -4.8882      2.00000
     98      -4.8300      2.00000
     99      -4.7763      2.00000
    100      -4.7386      2.00000
    101      -4.6968      2.00000
    102      -4.6694      2.00000
    103      -4.6254      2.00000
    104      -4.6130      2.00000
    105      -4.5837      2.00000
    106      -4.5140      2.00000
    107      -4.4629      2.00000
    108      -4.4263      2.00000
    109      -4.2661      2.00000
    110      -4.2484      2.00000
    111      -4.2410      2.00000
    112      -4.2167      2.00000
    113      -4.1153      2.00000
    114      -4.0410      2.00000
    115      -4.0111      2.00000
    116      -3.8817      2.00000
    117      -3.3346      2.00000
    118      -3.1311      2.00000
    119      -2.9351      2.00000
    120      -2.8809      2.00000
    121      -2.8043      2.00000
    122      -2.7643      2.00000
    123      -2.6224      2.00000
    124      -2.5358      2.00000
    125      -2.4784      2.00000
    126      -2.4232      2.00000
    127      -2.3661      2.00000
    128      -2.3339      2.00000
    129      -2.2978      2.00000
    130      -2.2731      2.00000
    131      -2.2434      2.00000
    132      -2.2124      2.00000
    133      -2.1747      2.00000
    134      -2.1129      2.00000
    135      -2.0783      2.00000
    136      -2.0488      2.00000
    137      -2.0131      2.00000
    138      -1.9911      2.00000
    139      -1.9611      2.00000
    140      -1.9286      2.00000
    141      -1.8616      2.00000
    142      -1.8003      2.00000
    143      -1.7546      2.00000
    144      -1.7388      2.00000
    145      -1.4823      2.00000
    146      -1.4479      2.00000
    147      -1.3476      2.00000
    148      -1.2878      2.00000
    149      -1.2335      2.00000
    150      -1.1694      2.00000
    151      -1.1336      2.00000
    152      -1.1050      2.00000
    153      -0.9553      2.00083
    154      -0.8919      2.01209
    155      -0.8299      2.05851
    156      -0.7744      2.02567
    157       3.5955      0.00000
    158       3.6406      0.00000
    159       3.7016      0.00000
    160       3.7617      0.00000
    161       3.8255      0.00000
    162       3.8757      0.00000
    163       3.9050      0.00000
    164       3.9479      0.00000
    165       4.1305      0.00000
    166       4.2146      0.00000
    167       4.2626      0.00000
    168       4.3308      0.00000
    169       5.0684      0.00000
    170       5.4359      0.00000
    171       5.5031      0.00000
    172       5.7119      0.00000
    173       5.8474      0.00000
    174       5.9911      0.00000
    175       6.0481      0.00000
    176       6.1677      0.00000
    177       6.3455      0.00000
    178       6.3977      0.00000
    179       6.4612      0.00000
    180       6.6041      0.00000
    181       7.0558      0.00000
    182       7.1065      0.00000
    183       7.2683      0.00000
    184       7.3390      0.00000
    185       7.6647      0.00000
    186       7.7629      0.00000
    187       7.8548      0.00000
    188       7.9505      0.00000
    189       8.0361      0.00000
    190       8.0695      0.00000
    191       8.1407      0.00000
    192       8.2244      0.00000
    193       8.3440      0.00000
    194       8.3685      0.00000
    195       8.4303      0.00000
    196       8.4788      0.00000
    197       8.6217      0.00000
    198       8.6656      0.00000
    199       8.8261      0.00000
    200       8.9428      0.00000
    201       9.0456      0.00000
    202       9.1123      0.00000
    203       9.1677      0.00000
    204       9.2740      0.00000
    205       9.3028      0.00000
    206       9.4097      0.00000
    207       9.5094      0.00000
    208       9.5707      0.00000
    209       9.6619      0.00000
    210       9.7463      0.00000
    211       9.8163      0.00000
    212       9.8997      0.00000
    213       9.9864      0.00000
    214      10.0388      0.00000
    215      10.1074      0.00000
    216      10.1517      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.627   0.084   0.000   0.711
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.612   0.081   0.000   0.693
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.649   0.000   3.881
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.944 131.266  39.663 249.873

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.77
    STRESS:  cpu time    7.55: real time    7.55
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.79949 -2964.89048 -3819.30705    -0.68239     1.31031    -0.37658
  Hartree  3196.47431  3661.22007  3274.98259    -0.14052     0.43341    -0.16335
  E(xc)   -1437.40443 -1435.00592 -1436.88173    -0.00175    -0.00044    -0.00008
  Local   -3195.07272 -4500.37408 -3309.22065     0.71610    -1.43218     0.48324
  n-local  -948.38425  -979.44809  -965.27213    -0.01490    -0.01947     0.00412
  augment   313.69350   319.29761   317.86576     0.00473    -0.00401     0.00053
  Kinetic  5261.18747  5254.28711  5293.38902     0.20716    -0.08999     0.02497
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.88813     0.27996     0.74956     0.08844     0.19762    -0.02715
  in kB       1.86214     0.58700     1.57158     0.18542     0.41435    -0.05692
  external pressure =        1.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.503E-03 -.155E-03 -.926E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.135E-03 0.101E-06 0.911E-03
   0.100E+03 0.909E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.367E-03 -.125E-03 -.102E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.394E-03 -.522E-04 0.115E-02
   0.834E+02 -.987E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.746E+01 -.117E+02   0.342E-03 0.127E-04 -.115E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.375E-03 -.303E-03 0.834E-03
   0.833E+02 0.986E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.374E-03 -.160E-03 -.818E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.543E-03 0.154E-03 0.976E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.231E-03 -.719E-04 -.715E-03
   0.757E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.460E-03 -.898E-04 0.286E-03
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.197E-04 0.319E-03 -.116E-02
   0.759E+02 -.890E+02 0.126E+03   -.112E+03 0.770E+02 -.145E+03   0.364E+02 0.121E+02 0.194E+02   0.123E-02 0.318E-03 0.147E-02
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.171E-03 0.830E-04 -.845E-03
   0.641E+02 0.752E+02 0.128E+03   -.471E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.734E-03 -.722E-03 0.337E-03
   -.641E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.403E-03 -.260E-03 -.973E-03
   0.642E+02 -.752E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.168E-03 -.414E-03 0.476E-03
   -.819E+02 -.160E+03 -.481E+01   0.912E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.333E-03 0.988E-04 -.571E-03
   0.820E+02 0.160E+03 -.483E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.161E-03 -.217E-03 0.714E-03
   -.820E+02 0.160E+03 -.476E+01   0.913E+02 -.183E+03 -.288E+02   -.931E+01 0.228E+02 0.335E+02   -.320E-03 0.813E-03 0.448E-03
   0.820E+02 -.160E+03 -.482E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.369E-03 0.304E-03 0.102E-02
   0.998E+01 -.161E+03 0.412E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.338E+02   0.268E-03 0.301E-03 0.321E-03
   -.996E+01 0.161E+03 0.413E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.338E+02   0.161E-03 -.141E-03 -.362E-04
   0.988E+01 0.161E+03 0.405E+01   -.197E+02 -.185E+03 0.298E+02   0.984E+01 0.245E+02 -.338E+02   -.419E-03 -.678E-03 -.968E-03
   -.995E+01 -.161E+03 0.413E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   -.837E-04 0.243E-03 0.882E-04
   -.587E+02 0.811E+02 0.410E+02   0.631E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   0.125E-03 0.217E-03 -.435E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.254E-03 -.212E-04 0.404E-03
   -.588E+02 -.811E+02 0.410E+02   0.632E+02 0.861E+02 -.449E+02   -.439E+01 -.493E+01 0.395E+01   -.302E-03 -.281E-03 -.679E-03
   0.587E+02 0.811E+02 0.410E+02   -.631E+02 -.861E+02 -.450E+02   0.439E+01 0.494E+01 0.395E+01   0.325E-03 0.262E-04 0.704E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   0.307E-03 0.274E-04 -.709E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.984E+02   -.300E+01 -.343E+01 -.637E+01   -.483E-03 -.181E-03 0.465E-03
   0.425E+02 -.388E+02 -.921E+02   -.455E+02 0.422E+02 0.984E+02   0.301E+01 -.343E+01 -.637E+01   -.153E-03 0.107E-03 -.905E-03
   -.424E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.984E+02   -.301E+01 0.343E+01 -.637E+01   0.558E-03 0.301E-03 0.575E-03
   -.271E+02 0.110E+03 -.468E+01   0.273E+02 -.118E+03 0.453E+01   -.289E+00 0.777E+01 0.151E+00   -.179E-03 0.480E-04 0.604E-04
   0.271E+02 -.110E+03 -.468E+01   -.274E+02 0.118E+03 0.453E+01   0.290E+00 -.777E+01 0.151E+00   0.239E-04 0.624E-05 0.168E-03
   -.271E+02 -.110E+03 -.466E+01   0.274E+02 0.118E+03 0.452E+01   -.289E+00 -.777E+01 0.151E+00   -.855E-04 0.172E-04 -.337E-03
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.453E+01   0.289E+00 0.777E+01 0.151E+00   -.111E-03 0.916E-04 0.357E-03
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.316E+01 0.372E+01 0.292E+01   0.550E-04 0.301E-04 -.120E-03
   0.327E+02 -.361E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.390E-04 0.799E-05 0.914E-04
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.618E-04 -.664E-04 -.216E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.116E-04 -.768E-05 0.159E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.122E-03 -.169E-04 -.210E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.504E+02   -.222E+01 -.247E+01 -.466E+01   -.748E-04 0.906E-05 0.235E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.504E+02   0.222E+01 -.247E+01 -.466E+01   -.988E-04 0.898E-04 -.195E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.679E-04 0.486E-04 0.137E-03
   -.710E+01 0.548E+02 -.745E+00   0.741E+01 -.605E+02 0.647E+00   -.312E+00 0.569E+01 0.946E-01   -.509E-04 -.510E-04 -.448E-04
   0.709E+01 -.548E+02 -.744E+00   -.740E+01 0.604E+02 0.646E+00   0.312E+00 -.569E+01 0.946E-01   0.106E-04 0.172E-04 0.462E-04
   -.708E+01 -.548E+02 -.747E+00   0.739E+01 0.605E+02 0.649E+00   -.312E+00 -.569E+01 0.944E-01   0.948E-05 -.247E-03 -.119E-03
   0.709E+01 0.548E+02 -.744E+00   -.740E+01 -.604E+02 0.646E+00   0.312E+00 0.569E+01 0.946E-01   -.301E-04 -.320E-04 0.777E-04
   -.118E+02 -.278E+02 0.234E+02   0.123E+02 0.337E+02 -.260E+02   -.504E+00 -.593E+01 0.257E+01   0.154E-03 0.290E-03 -.948E-04
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.538E-05 -.244E-04 0.144E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.337E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.341E-04 0.507E-04 -.525E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.641E-04 -.831E-06 0.102E-03
   0.363E+01 0.244E+02 0.304E+02   -.292E+01 -.290E+02 -.352E+02   -.732E+00 0.464E+01 0.479E+01   0.378E-03 -.236E-03 -.490E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.352E+02   0.728E+00 -.464E+01 0.479E+01   0.227E-05 0.189E-04 0.142E-03
   0.360E+01 -.244E+02 0.305E+02   -.287E+01 0.290E+02 -.352E+02   -.728E+00 -.464E+01 0.479E+01   -.133E-04 0.219E-04 -.104E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.695E-04 0.467E-05 0.113E-03
   -.389E+02 0.857E+00 -.191E+02   0.436E+02 -.185E+01 0.236E+02   -.472E+01 0.993E+00 -.457E+01   0.402E-03 0.509E-04 0.181E-03
   0.389E+02 -.799E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.914E-05 -.545E-05 0.291E-04
   -.389E+02 -.818E+00 -.191E+02   0.436E+02 0.181E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.732E-04 -.228E-05 0.168E-04
   0.389E+02 0.800E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.584E-04 0.632E-05 0.144E-05
   0.221E+02 -.369E+02 -.291E+02   -.229E+02 0.434E+02 0.328E+02   0.859E+00 -.626E+01 -.356E+01   0.989E-04 0.779E-03 0.325E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.149E-04 0.792E-04 -.972E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.114E-03 0.335E-04 0.264E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.142E-05 -.242E-04 -.421E-04
   0.157E+02 0.322E+02 -.301E+02   -.153E+02 -.372E+02 0.345E+02   -.429E+00 0.521E+01 -.456E+01   0.205E-03 -.368E-03 0.949E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.418E-05 -.858E-04 -.157E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.929E-04 -.210E-04 0.158E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.358E-05 0.424E-04 -.760E-04
   -.512E+02 0.118E+01 0.464E+02   0.562E+02 -.758E+00 -.494E+02   -.497E+01 -.352E+00 0.294E+01   0.280E-02 0.116E-02 -.149E-04
   0.511E+02 -.335E+00 0.463E+02   -.561E+02 -.125E+00 -.493E+02   0.495E+01 0.465E+00 0.294E+01   0.426E-03 0.289E-04 0.577E-03
   -.511E+02 -.398E+00 0.463E+02   0.560E+02 -.636E-01 -.493E+02   -.495E+01 0.467E+00 0.294E+01   -.160E-03 0.108E-03 -.220E-03
   0.511E+02 0.341E+00 0.463E+02   -.561E+02 0.119E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.406E-03 0.272E-04 0.360E-03
   0.140E+03 0.208E+02 0.384E+01   -.168E+03 -.260E+02 -.194E+02   0.275E+02 0.480E+01 0.156E+02   0.224E-02 0.818E-02 0.690E-03
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.157E-04 0.294E-04 0.263E-04
   0.140E+03 -.201E+02 0.404E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.518E-03 0.746E-04 -.375E-04
   -.140E+03 0.201E+02 0.404E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.124E-04 0.375E-04 -.293E-05
   -.310E+02 0.560E+01 -.111E+01   0.304E+02 -.574E+01 0.990E+00   0.641E+00 0.143E+00 0.116E+00   -.507E-04 -.398E-03 -.183E-02
   0.310E+02 -.550E+01 -.111E+01   -.304E+02 0.565E+01 0.991E+00   -.644E+00 -.146E+00 0.115E+00   0.112E-02 0.171E-03 0.175E-02
   -.310E+02 -.564E+01 -.111E+01   0.304E+02 0.578E+01 0.992E+00   0.641E+00 -.141E+00 0.114E+00   -.762E-03 0.684E-03 -.287E-02
   0.310E+02 0.537E+01 -.111E+01   -.304E+02 -.552E+01 0.987E+00   -.641E+00 0.152E+00 0.120E+00   -.120E-02 -.909E-03 0.248E-02
 -----------------------------------------------------------------------------------------------
   0.111E-02 0.176E+00 -.869E+02   -.604E-13 -.325E-12 0.284E-13   -.628E-02 -.185E+00 0.868E+02   0.602E-02 0.920E-02 0.120E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.008989      0.000009      0.002469
      5.85174      4.41008      7.77832         0.008253     -0.000981      0.003013
      7.23227      0.58482      2.05292        -0.008495      0.000040      0.002855
      1.49040      7.06570      7.77832         0.008435      0.001060      0.002428
      1.17849      1.78907      2.03720        -0.002023      0.007665      0.002794
      7.54419      5.86146      7.76259         0.001836     -0.006540      0.002844
      5.53982      2.03619      2.03720        -0.001954     -0.006342      0.003381
      3.18285      5.61433      7.76259         0.002209      0.006394      0.001879
      3.88750      5.58035      0.47905        -0.001632      0.001271     -0.001746
      4.83517      2.07017      6.20445         0.001144     -0.001264     -0.001032
      8.24884      5.89543      0.47905        -0.001196     -0.001398     -0.001140
      0.47384      1.75509      6.20445        -0.003722      0.004810     -0.006295
      2.19921      7.04183      0.44383         0.003078     -0.000141     -0.001235
      6.52346      0.60869      6.16923        -0.002990      0.000419     -0.000863
      6.56055      4.43396      0.44383         0.002981     -0.000071     -0.000678
      2.16213      3.21657      6.16923        -0.003791     -0.001716     -0.000274
      4.95944      4.93485      3.06032         0.001073     -0.004761     -0.005499
      3.76324      2.71567      8.78572        -0.002135      0.004343     -0.006607
      0.59810      6.54093      3.06032         0.001939      0.004423     -0.007320
      8.12457      1.10959      8.78572        -0.001812     -0.004380     -0.006265
      4.40000      4.87738      5.22096        -0.000246     -0.006374      0.002582
      4.32268      2.77314     10.94636         0.000028      0.006129      0.002470
      0.03866      6.59841      5.22096         0.003159      0.013370      0.002534
      8.68401      1.05212     10.94636         0.000097     -0.006119      0.001683
      2.37244      2.12406      1.73943         0.015135     -0.016575     -0.014542
      6.35023      5.52646      7.46483        -0.014440      0.016490     -0.013580
      6.73378      1.70120      1.73943         0.014459      0.015785     -0.014440
      1.98889      5.94933      7.46483        -0.014762     -0.016530     -0.014270
      2.81168      6.04831      0.95156        -0.005655     -0.007416      0.013710
      5.91099      1.60222      6.67695         0.005422      0.007725      0.013213
      7.17302      5.42748      0.95156        -0.005571      0.007636      0.013808
      1.54966      2.22304      6.67695         0.008251     -0.003900      0.012342
      4.70718      4.30298      4.13649        -0.000291      0.015124      0.004376
      4.01549      3.34754      9.86189         0.000832     -0.014374      0.005418
      0.34584      7.17281      4.13649        -0.001933     -0.014460      0.009093
      8.37683      0.47772      9.86189         0.000792      0.014296      0.005250
      2.98832      1.39735      1.17067        -0.001140      0.002243      0.001003
      5.73435      6.25318      6.89606         0.000974     -0.002200      0.001034
      7.34966      2.42791      1.17067        -0.000944     -0.002006      0.001011
      1.37301      5.22261      6.89606         0.000920      0.002333      0.001033
      2.37727      5.57205      1.85315         0.000150      0.001183     -0.000491
      6.34540      2.07847      7.57855        -0.000373     -0.001166     -0.000554
      6.73861      5.90374      1.85315         0.000396     -0.001355     -0.000539
      1.98406      1.74679      7.57855        -0.000743      0.000700     -0.000817
      4.76269      3.19589      4.11436        -0.000298      0.000896     -0.001185
      3.95998      4.45464      9.83976         0.000194     -0.000975     -0.001233
      0.40136      0.62937      4.11436        -0.000164     -0.000628     -0.001881
      8.32132      7.02115      9.83976         0.000168      0.000964     -0.001229
      0.71609      4.85159      3.46300         0.022002      0.000081     -0.008146
      8.00658      2.79893      9.18840         0.000702     -0.002339      0.001417
      5.07743      6.62420      3.46300        -0.000643     -0.002627      0.001357
      3.64524      1.02633      9.18840         0.000768      0.002360      0.001425
      0.74117      3.15247      3.13074        -0.020767      0.002002      0.010663
      7.98150      4.49805      8.85614         0.002782     -0.007524      0.007814
      5.10251      0.67279      3.13074        -0.002968     -0.007819      0.007955
      3.62016      6.97773      8.85614         0.002804      0.007527      0.007805
      1.38574      3.72703      4.60455        -0.004722      0.001467     -0.005909
      7.33694      3.92350     10.32994         0.002666     -0.002652     -0.006883
      5.74708      0.09823      4.60455        -0.002728     -0.002894     -0.006992
      2.97560      7.55229     10.32994         0.002663      0.002639     -0.006889
      7.95018      4.68042      4.99747         0.011067      0.210634      0.111215
      0.77249      2.97011     10.72287        -0.003619      0.003798     -0.001564
      3.58884      6.79537      4.99747         0.003548      0.003794     -0.001641
      5.13383      0.85515     10.72287        -0.003615     -0.003837     -0.001615
      8.13240      3.03149      5.17369        -0.042475      0.160656     -0.127245
      0.59027      4.61903     10.89909         0.000631     -0.006673     -0.003779
      3.77106      0.79377      5.17369        -0.000610     -0.006856     -0.003867
      4.95161      6.85675     10.89909         0.000623      0.006703     -0.003844
      0.63090      3.88174      3.88237         0.008937      0.069441      0.000233
      8.09177      3.76879      9.60776        -0.009255      0.005262     -0.001451
      4.99224      7.59405      3.88237         0.009276      0.005477     -0.001521
      3.73043      0.05648      9.60776        -0.009312     -0.005312     -0.001241
      8.04581      3.80005      4.47702         0.024411     -0.449481      0.021101
      0.67686      3.85797     10.20242         0.010613      0.004068      0.003450
      3.68447      0.03271      4.47702        -0.010552      0.004273      0.003646
      5.03820      7.61781     10.20242         0.010685     -0.004141      0.003098
      4.72373      3.82033      1.26521         0.000838      0.001265     -0.001725
      3.99894      3.83020      6.99060        -0.000250     -0.000389     -0.001620
      0.36239      0.00493      1.26521         0.000731     -0.001664     -0.001099
      8.36028      7.64559      6.99060        -0.000856     -0.000874     -0.002655
 -----------------------------------------------------------------------------------
    total drift:                                0.000846      0.000760     -0.157482


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62022752 eV

  energy  without entropy=     -482.63751410  energy(sigma->0) =     -482.62598971

 d Force =-0.9560678E-03[-0.319E-02, 0.128E-02]  d Energy =-0.9419705E-03-0.141E-04
 d Force =-0.1444869E+01[-0.145E+01,-0.144E+01]  d Ewald  =-0.1444877E+01 0.811E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  62/ 66
  Displacement:        1/  2
  Total:             123/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.01
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.91: real time    0.91
     LOOP+:  cpu time   39.89: real time   39.99


----------------------------------------- Iteration  125(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.77: real time    4.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.87: real time    4.88

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.5276489E-03  (-0.6620505E-01)
 number of electron     312.0020691 magnetization 
 augmentation part       51.5863960 magnetization 

 Broyden mixing:
  rms(total) = 0.20279E-01    rms(broyden)= 0.20228E-01
  rms(prec ) = 0.23095E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.29048666
  -Hartree energ DENC   =    -10132.41488384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33452457
  PAW double counting   =     28142.54660094   -28903.68800928
  entropy T*S    EENTRO =         0.01727678
  eigenvalues    EBANDS =     -2544.51497538
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62075440 eV

  energy without entropy =     -482.63803117  energy(sigma->0) =     -482.62651332


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  125(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.42: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.52

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.2968223E-03  (-0.3371764E-03)
 number of electron     312.0020691 magnetization 
 augmentation part       51.5865875 magnetization 

 Broyden mixing:
  rms(total) = 0.11304E-01    rms(broyden)= 0.11301E-01
  rms(prec ) = 0.12825E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9439
  1.9439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.29048666
  -Hartree energ DENC   =    -10132.37603498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33163259
  PAW double counting   =     28142.15604874   -28903.29676629
  entropy T*S    EENTRO =         0.01721561
  eigenvalues    EBANDS =     -2544.55126506
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62045757 eV

  energy without entropy =     -482.63767318  energy(sigma->0) =     -482.62619611


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  125(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.58: real time    5.58
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.66: real time    5.67

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.1675692E-03  (-0.7380806E-04)
 number of electron     312.0020691 magnetization 
 augmentation part       51.5865354 magnetization 

 Broyden mixing:
  rms(total) = 0.19096E-02    rms(broyden)= 0.19065E-02
  rms(prec ) = 0.21403E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6002
  1.1383  2.0620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.29048666
  -Hartree energ DENC   =    -10132.37287704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33085415
  PAW double counting   =     28141.50868899   -28902.64939498
  entropy T*S    EENTRO =         0.01717785
  eigenvalues    EBANDS =     -2544.55345079
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62029000 eV

  energy without entropy =     -482.63746786  energy(sigma->0) =     -482.62601596


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  125(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.42: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.51

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.7585360E-05  (-0.9287142E-05)
 number of electron     312.0020691 magnetization 
 augmentation part       51.5865469 magnetization 

 Broyden mixing:
  rms(total) = 0.12145E-02    rms(broyden)= 0.12141E-02
  rms(prec ) = 0.13243E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4742
  2.1768  1.1230  1.1230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.29048666
  -Hartree energ DENC   =    -10132.37320084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33074548
  PAW double counting   =     28141.37498754   -28902.51553590
  entropy T*S    EENTRO =         0.01718588
  eigenvalues    EBANDS =     -2544.55319156
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62029759 eV

  energy without entropy =     -482.63748347  energy(sigma->0) =     -482.62602622


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  125(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.71: real time    5.71
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.76: real time    5.77

 eigenvalue-minimisations  :  4848
 total energy-change (2. order) :-0.3130936E-07  (-0.2978007E-06)
 number of electron     312.0020691 magnetization 
 augmentation part       51.5865469 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.29048666
  -Hartree energ DENC   =    -10132.37300744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33068574
  PAW double counting   =     28141.26079250   -28902.40081664
  entropy T*S    EENTRO =         0.01719086
  eigenvalues    EBANDS =     -2544.55385446
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62029762 eV

  energy without entropy =     -482.63748848  energy(sigma->0) =     -482.62602791


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8687
   2-  1s   -505.8692
   3-  1s   -505.8687
   4-  1s   -505.8691
   5-  1s   -506.0264
   6-  1s   -506.0270
   7-  1s   -506.0263
   8-  1s   -506.0268
   9-  1s   -506.0321
  10-  1s   -506.0318
  11-  1s   -506.0322
  12-  1s   -506.0290
  13-  1s   -506.1470
  14-  1s   -506.1467
  15-  1s   -506.1471
  16-  1s   -506.1462
  17-  1s   -505.9743
  18-  1s   -505.9738
  19-  1s   -505.9756
  20-  1s   -505.9738
  21-  1s   -505.9165
  22-  1s   -505.9161
  23-  1s   -505.9199
  24-  1s   -505.9160
  25-  1s   -267.2566
  26-  1s   -267.2574
  27-  1s   -267.2566
  28-  1s   -267.2573
  29-  1s   -267.3743
  30-  1s   -267.3739
  31-  1s   -267.3745
  32-  1s   -267.3725
  33-  1s   -267.2753
  34-  1s   -267.2749
  35-  1s   -267.2773
  36-  1s   -267.2748
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3144
  70-  1s   -378.3143
  71-  1s   -378.3144
  72-  1s   -378.3143
  73-  1s   -376.6193
  74-  1s   -376.6139
  75-  1s   -376.6141
  76-  1s   -376.6139
  77-  1s  -9518.5431  2s  -1151.9871  2p   -997.6374  3s   -123.5715  3p    -77.7689
     
  78-  1s  -9518.5429  2s  -1151.9869  2p   -997.6372  3s   -123.5714  3p    -77.7688
     
  79-  1s  -9518.5433  2s  -1151.9873  2p   -997.6376  3s   -123.5717  3p    -77.7690
     
  80-  1s  -9518.5432  2s  -1151.9872  2p   -997.6375  3s   -123.5717  3p    -77.7690
     

 E-fermi :  -0.6832     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0694      2.00000
      2     -22.0257      2.00000
      3     -21.9415      2.00000
      4     -21.9395      2.00000
      5     -21.8682      2.00000
      6     -21.8674      2.00000
      7     -21.8355      2.00000
      8     -21.8235      2.00000
      9     -21.8089      2.00000
     10     -21.7898      2.00000
     11     -21.7840      2.00000
     12     -21.7675      2.00000
     13     -20.0409      2.00000
     14     -20.0338      2.00000
     15     -20.0313      2.00000
     16     -20.0292      2.00000
     17     -19.8455      2.00000
     18     -19.7948      2.00000
     19     -19.6583      2.00000
     20     -19.6538      2.00000
     21     -19.5992      2.00000
     22     -19.5808      2.00000
     23     -19.5566      2.00000
     24     -19.5429      2.00000
     25     -19.5186      2.00000
     26     -19.4686      2.00000
     27     -19.4671      2.00000
     28     -19.4648      2.00000
     29     -14.4693      2.00000
     30     -14.4683      2.00000
     31     -14.4617      2.00000
     32     -14.4609      2.00000
     33      -9.9369      2.00000
     34      -9.8827      2.00000
     35      -9.8639      2.00000
     36      -9.8053      2.00000
     37      -9.7415      2.00000
     38      -9.6709      2.00000
     39      -9.5968      2.00000
     40      -9.5913      2.00000
     41      -9.2701      2.00000
     42      -9.1521      2.00000
     43      -9.1301      2.00000
     44      -9.0391      2.00000
     45      -8.5982      2.00000
     46      -8.5967      2.00000
     47      -8.5915      2.00000
     48      -8.5706      2.00000
     49      -8.5225      2.00000
     50      -8.5215      2.00000
     51      -8.2616      2.00000
     52      -8.2445      2.00000
     53      -8.2315      2.00000
     54      -8.2243      2.00000
     55      -7.8153      2.00000
     56      -7.6454      2.00000
     57      -7.6277      2.00000
     58      -7.6086      2.00000
     59      -7.5382      2.00000
     60      -7.4419      2.00000
     61      -7.4295      2.00000
     62      -7.4187      2.00000
     63      -7.3519      2.00000
     64      -7.3357      2.00000
     65      -7.1528      2.00000
     66      -7.1377      2.00000
     67      -7.1285      2.00000
     68      -7.0498      2.00000
     69      -6.8038      2.00000
     70      -6.7691      2.00000
     71      -6.7378      2.00000
     72      -6.7291      2.00000
     73      -6.6506      2.00000
     74      -6.5492      2.00000
     75      -6.4862      2.00000
     76      -6.3981      2.00000
     77      -6.2658      2.00000
     78      -6.2062      2.00000
     79      -6.1097      2.00000
     80      -6.0828      2.00000
     81      -6.0535      2.00000
     82      -5.9080      2.00000
     83      -5.7574      2.00000
     84      -5.7160      2.00000
     85      -5.6817      2.00000
     86      -5.5979      2.00000
     87      -5.5749      2.00000
     88      -5.5551      2.00000
     89      -5.4951      2.00000
     90      -5.4482      2.00000
     91      -5.4177      2.00000
     92      -5.4025      2.00000
     93      -5.3013      2.00000
     94      -5.2335      2.00000
     95      -5.1429      2.00000
     96      -5.0658      2.00000
     97      -4.9866      2.00000
     98      -4.9593      2.00000
     99      -4.8245      2.00000
    100      -4.7698      2.00000
    101      -4.7548      2.00000
    102      -4.6331      2.00000
    103      -4.5853      2.00000
    104      -4.5693      2.00000
    105      -4.5182      2.00000
    106      -4.4820      2.00000
    107      -4.4392      2.00000
    108      -4.4191      2.00000
    109      -4.2605      2.00000
    110      -4.2431      2.00000
    111      -4.2036      2.00000
    112      -4.1354      2.00000
    113      -4.0993      2.00000
    114      -3.8960      2.00000
    115      -3.7723      2.00000
    116      -3.7672      2.00000
    117      -3.7465      2.00000
    118      -3.3500      2.00000
    119      -2.9820      2.00000
    120      -2.8442      2.00000
    121      -2.8105      2.00000
    122      -2.7218      2.00000
    123      -2.6722      2.00000
    124      -2.6622      2.00000
    125      -2.5899      2.00000
    126      -2.5053      2.00000
    127      -2.4764      2.00000
    128      -2.4438      2.00000
    129      -2.3615      2.00000
    130      -2.3135      2.00000
    131      -2.2923      2.00000
    132      -2.2895      2.00000
    133      -2.2024      2.00000
    134      -2.1682      2.00000
    135      -2.1076      2.00000
    136      -2.0874      2.00000
    137      -2.0760      2.00000
    138      -2.0562      2.00000
    139      -1.8707      2.00000
    140      -1.8648      2.00000
    141      -1.8265      2.00000
    142      -1.6532      2.00000
    143      -1.6412      2.00000
    144      -1.6305      2.00000
    145      -1.3527      2.00000
    146      -1.3065      2.00000
    147      -1.3059      2.00000
    148      -1.2429      2.00000
    149      -1.2419      2.00000
    150      -1.2148      2.00000
    151      -1.1650      2.00000
    152      -1.0580      2.00000
    153      -1.0281      2.00001
    154      -0.8159      2.06812
    155      -0.7467      1.87077
    156      -0.6971      1.23292
    157       3.5927      0.00000
    158       3.6315      0.00000
    159       3.6913      0.00000
    160       3.7630      0.00000
    161       3.7826      0.00000
    162       3.8887      0.00000
    163       4.0247      0.00000
    164       4.0735      0.00000
    165       4.1126      0.00000
    166       4.1255      0.00000
    167       4.2118      0.00000
    168       4.3918      0.00000
    169       4.6192      0.00000
    170       5.1039      0.00000
    171       5.7005      0.00000
    172       5.8606      0.00000
    173       6.0725      0.00000
    174       6.1386      0.00000
    175       6.3183      0.00000
    176       6.3978      0.00000
    177       6.5802      0.00000
    178       6.5966      0.00000
    179       6.7144      0.00000
    180       6.7662      0.00000
    181       6.8686      0.00000
    182       7.1131      0.00000
    183       7.1331      0.00000
    184       7.4116      0.00000
    185       7.4693      0.00000
    186       7.6102      0.00000
    187       7.7273      0.00000
    188       7.7442      0.00000
    189       7.8652      0.00000
    190       7.9199      0.00000
    191       8.0109      0.00000
    192       8.2288      0.00000
    193       8.2328      0.00000
    194       8.2647      0.00000
    195       8.3181      0.00000
    196       8.4337      0.00000
    197       8.5554      0.00000
    198       8.7057      0.00000
    199       8.7342      0.00000
    200       8.7667      0.00000
    201       8.9237      0.00000
    202       9.0915      0.00000
    203       9.2590      0.00000
    204       9.2760      0.00000
    205       9.2830      0.00000
    206       9.3786      0.00000
    207       9.4427      0.00000
    208       9.5940      0.00000
    209       9.7438      0.00000
    210       9.7467      0.00000
    211       9.7610      0.00000
    212       9.9035      0.00000
    213       9.9962      0.00000
    214      10.1689      0.00000
    215      10.1785      0.00000
    216      10.1921      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0431      2.00000
      2     -22.0045      2.00000
      3     -21.9827      2.00000
      4     -21.9601      2.00000
      5     -21.8560      2.00000
      6     -21.8536      2.00000
      7     -21.8362      2.00000
      8     -21.8298      2.00000
      9     -21.8072      2.00000
     10     -21.7996      2.00000
     11     -21.7815      2.00000
     12     -21.7718      2.00000
     13     -20.0381      2.00000
     14     -20.0338      2.00000
     15     -20.0327      2.00000
     16     -20.0299      2.00000
     17     -19.8036      2.00000
     18     -19.7599      2.00000
     19     -19.7127      2.00000
     20     -19.6906      2.00000
     21     -19.5782      2.00000
     22     -19.5606      2.00000
     23     -19.5503      2.00000
     24     -19.5422      2.00000
     25     -19.5154      2.00000
     26     -19.4886      2.00000
     27     -19.4731      2.00000
     28     -19.4720      2.00000
     29     -14.4674      2.00000
     30     -14.4662      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9207      2.00000
     34      -9.8908      2.00000
     35      -9.8384      2.00000
     36      -9.8098      2.00000
     37      -9.7192      2.00000
     38      -9.6565      2.00000
     39      -9.6426      2.00000
     40      -9.6177      2.00000
     41      -9.2392      2.00000
     42      -9.1813      2.00000
     43      -9.0572      2.00000
     44      -9.0245      2.00000
     45      -8.6121      2.00000
     46      -8.6027      2.00000
     47      -8.5879      2.00000
     48      -8.5778      2.00000
     49      -8.4773      2.00000
     50      -8.4172      2.00000
     51      -8.2999      2.00000
     52      -8.2588      2.00000
     53      -8.2429      2.00000
     54      -8.1899      2.00000
     55      -8.1106      2.00000
     56      -7.9644      2.00000
     57      -7.5919      2.00000
     58      -7.5275      2.00000
     59      -7.4516      2.00000
     60      -7.4185      2.00000
     61      -7.4175      2.00000
     62      -7.3909      2.00000
     63      -7.3863      2.00000
     64      -7.3544      2.00000
     65      -7.1427      2.00000
     66      -7.1299      2.00000
     67      -7.0791      2.00000
     68      -7.0571      2.00000
     69      -6.7833      2.00000
     70      -6.7288      2.00000
     71      -6.6835      2.00000
     72      -6.6339      2.00000
     73      -6.5889      2.00000
     74      -6.5625      2.00000
     75      -6.4226      2.00000
     76      -6.3952      2.00000
     77      -6.3059      2.00000
     78      -6.2467      2.00000
     79      -6.2123      2.00000
     80      -6.1388      2.00000
     81      -5.9829      2.00000
     82      -5.8485      2.00000
     83      -5.8427      2.00000
     84      -5.7271      2.00000
     85      -5.6902      2.00000
     86      -5.6149      2.00000
     87      -5.5821      2.00000
     88      -5.5561      2.00000
     89      -5.5080      2.00000
     90      -5.4912      2.00000
     91      -5.4287      2.00000
     92      -5.4170      2.00000
     93      -5.1949      2.00000
     94      -5.1616      2.00000
     95      -5.1485      2.00000
     96      -5.0747      2.00000
     97      -4.8649      2.00000
     98      -4.8110      2.00000
     99      -4.7856      2.00000
    100      -4.6899      2.00000
    101      -4.6793      2.00000
    102      -4.6264      2.00000
    103      -4.6242      2.00000
    104      -4.5685      2.00000
    105      -4.5651      2.00000
    106      -4.5115      2.00000
    107      -4.4949      2.00000
    108      -4.4375      2.00000
    109      -4.2506      2.00000
    110      -4.2288      2.00000
    111      -4.1593      2.00000
    112      -4.1436      2.00000
    113      -4.1036      2.00000
    114      -4.0447      2.00000
    115      -4.0237      2.00000
    116      -3.9783      2.00000
    117      -3.6305      2.00000
    118      -3.2887      2.00000
    119      -3.2715      2.00000
    120      -3.1071      2.00000
    121      -2.6448      2.00000
    122      -2.6420      2.00000
    123      -2.5922      2.00000
    124      -2.5398      2.00000
    125      -2.4777      2.00000
    126      -2.4318      2.00000
    127      -2.3998      2.00000
    128      -2.3957      2.00000
    129      -2.3096      2.00000
    130      -2.2704      2.00000
    131      -2.2414      2.00000
    132      -2.2005      2.00000
    133      -2.1937      2.00000
    134      -2.1640      2.00000
    135      -2.1442      2.00000
    136      -2.1196      2.00000
    137      -2.0769      2.00000
    138      -2.0137      2.00000
    139      -1.9757      2.00000
    140      -1.8602      2.00000
    141      -1.8551      2.00000
    142      -1.7259      2.00000
    143      -1.6655      2.00000
    144      -1.6593      2.00000
    145      -1.3647      2.00000
    146      -1.2945      2.00000
    147      -1.2859      2.00000
    148      -1.2708      2.00000
    149      -1.1886      2.00000
    150      -1.1806      2.00000
    151      -1.0924      2.00000
    152      -1.0400      2.00001
    153      -0.9928      2.00011
    154      -0.9055      2.00728
    155      -0.8507      2.03930
    156      -0.8219      2.06448
    157       3.6026      0.00000
    158       3.6733      0.00000
    159       3.7486      0.00000
    160       3.8153      0.00000
    161       3.8480      0.00000
    162       3.8714      0.00000
    163       3.9512      0.00000
    164       3.9863      0.00000
    165       4.0916      0.00000
    166       4.1528      0.00000
    167       4.2194      0.00000
    168       4.3335      0.00000
    169       4.8232      0.00000
    170       5.2863      0.00000
    171       5.2943      0.00000
    172       5.6491      0.00000
    173       6.0296      0.00000
    174       6.0915      0.00000
    175       6.2609      0.00000
    176       6.3013      0.00000
    177       6.5863      0.00000
    178       6.6037      0.00000
    179       6.7461      0.00000
    180       6.8538      0.00000
    181       6.9324      0.00000
    182       7.0527      0.00000
    183       7.1403      0.00000
    184       7.2955      0.00000
    185       7.4419      0.00000
    186       7.5830      0.00000
    187       7.6262      0.00000
    188       7.8711      0.00000
    189       7.9649      0.00000
    190       7.9914      0.00000
    191       8.1646      0.00000
    192       8.1965      0.00000
    193       8.3422      0.00000
    194       8.4226      0.00000
    195       8.4634      0.00000
    196       8.5265      0.00000
    197       8.6235      0.00000
    198       8.6985      0.00000
    199       8.7934      0.00000
    200       8.9044      0.00000
    201       9.0002      0.00000
    202       9.1274      0.00000
    203       9.1642      0.00000
    204       9.2246      0.00000
    205       9.2478      0.00000
    206       9.3002      0.00000
    207       9.3229      0.00000
    208       9.5413      0.00000
    209       9.6522      0.00000
    210       9.7185      0.00000
    211       9.9614      0.00000
    212      10.0166      0.00000
    213      10.0669      0.00000
    214      10.0983      0.00000
    215      10.1426      0.00000
    216      10.1587      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0387      2.00000
      2     -22.0116      2.00000
      3     -21.9325      2.00000
      4     -21.9308      2.00000
      5     -21.9003      2.00000
      6     -21.8936      2.00000
      7     -21.8302      2.00000
      8     -21.8240      2.00000
      9     -21.8068      2.00000
     10     -21.7992      2.00000
     11     -21.7887      2.00000
     12     -21.7741      2.00000
     13     -20.0360      2.00000
     14     -20.0323      2.00000
     15     -20.0317      2.00000
     16     -20.0293      2.00000
     17     -19.8129      2.00000
     18     -19.7779      2.00000
     19     -19.6552      2.00000
     20     -19.6461      2.00000
     21     -19.6372      2.00000
     22     -19.6327      2.00000
     23     -19.5347      2.00000
     24     -19.5316      2.00000
     25     -19.4986      2.00000
     26     -19.4780      2.00000
     27     -19.4729      2.00000
     28     -19.4712      2.00000
     29     -14.4671      2.00000
     30     -14.4664      2.00000
     31     -14.4631      2.00000
     32     -14.4627      2.00000
     33      -9.8448      2.00000
     34      -9.7944      2.00000
     35      -9.7739      2.00000
     36      -9.7059      2.00000
     37      -9.6741      2.00000
     38      -9.6380      2.00000
     39      -9.5735      2.00000
     40      -9.5264      2.00000
     41      -9.4220      2.00000
     42      -9.2921      2.00000
     43      -9.2447      2.00000
     44      -9.2041      2.00000
     45      -8.7071      2.00000
     46      -8.6966      2.00000
     47      -8.5778      2.00000
     48      -8.5745      2.00000
     49      -8.4441      2.00000
     50      -8.4289      2.00000
     51      -8.2640      2.00000
     52      -8.2580      2.00000
     53      -8.2119      2.00000
     54      -8.1833      2.00000
     55      -8.0537      2.00000
     56      -7.9380      2.00000
     57      -7.5536      2.00000
     58      -7.5173      2.00000
     59      -7.4880      2.00000
     60      -7.4611      2.00000
     61      -7.4230      2.00000
     62      -7.3794      2.00000
     63      -7.3592      2.00000
     64      -7.3423      2.00000
     65      -7.1013      2.00000
     66      -7.0985      2.00000
     67      -7.0730      2.00000
     68      -7.0383      2.00000
     69      -6.7305      2.00000
     70      -6.6748      2.00000
     71      -6.6703      2.00000
     72      -6.6213      2.00000
     73      -6.5946      2.00000
     74      -6.5821      2.00000
     75      -6.4888      2.00000
     76      -6.4857      2.00000
     77      -6.3048      2.00000
     78      -6.3009      2.00000
     79      -6.2248      2.00000
     80      -6.2185      2.00000
     81      -6.0023      2.00000
     82      -5.9200      2.00000
     83      -5.7775      2.00000
     84      -5.7514      2.00000
     85      -5.6541      2.00000
     86      -5.5921      2.00000
     87      -5.5793      2.00000
     88      -5.5470      2.00000
     89      -5.5108      2.00000
     90      -5.4597      2.00000
     91      -5.4116      2.00000
     92      -5.3729      2.00000
     93      -5.2127      2.00000
     94      -5.1970      2.00000
     95      -5.0998      2.00000
     96      -5.0970      2.00000
     97      -4.8519      2.00000
     98      -4.8305      2.00000
     99      -4.7710      2.00000
    100      -4.7234      2.00000
    101      -4.6761      2.00000
    102      -4.6627      2.00000
    103      -4.6123      2.00000
    104      -4.5613      2.00000
    105      -4.5479      2.00000
    106      -4.5124      2.00000
    107      -4.4852      2.00000
    108      -4.4491      2.00000
    109      -4.2617      2.00000
    110      -4.2406      2.00000
    111      -4.2061      2.00000
    112      -4.2028      2.00000
    113      -4.1597      2.00000
    114      -4.0603      2.00000
    115      -4.0583      2.00000
    116      -4.0022      2.00000
    117      -3.4908      2.00000
    118      -3.2128      2.00000
    119      -3.0638      2.00000
    120      -2.9920      2.00000
    121      -2.6185      2.00000
    122      -2.6127      2.00000
    123      -2.5433      2.00000
    124      -2.5337      2.00000
    125      -2.4466      2.00000
    126      -2.4228      2.00000
    127      -2.4092      2.00000
    128      -2.3027      2.00000
    129      -2.3019      2.00000
    130      -2.2637      2.00000
    131      -2.2497      2.00000
    132      -2.1936      2.00000
    133      -2.1835      2.00000
    134      -2.1643      2.00000
    135      -2.1168      2.00000
    136      -2.1050      2.00000
    137      -2.0174      2.00000
    138      -2.0170      2.00000
    139      -1.9466      2.00000
    140      -1.9214      2.00000
    141      -1.8354      2.00000
    142      -1.8177      2.00000
    143      -1.7748      2.00000
    144      -1.7219      2.00000
    145      -1.4770      2.00000
    146      -1.4479      2.00000
    147      -1.2747      2.00000
    148      -1.2677      2.00000
    149      -1.1787      2.00000
    150      -1.1459      2.00000
    151      -1.0651      2.00000
    152      -1.0285      2.00001
    153      -1.0069      2.00005
    154      -0.8855      2.01484
    155      -0.8641      2.02815
    156      -0.8229      2.06370
    157       3.5486      0.00000
    158       3.5730      0.00000
    159       3.7213      0.00000
    160       3.7606      0.00000
    161       3.8020      0.00000
    162       3.8602      0.00000
    163       3.9230      0.00000
    164       3.9590      0.00000
    165       4.1968      0.00000
    166       4.2071      0.00000
    167       4.2895      0.00000
    168       4.3673      0.00000
    169       4.9105      0.00000
    170       5.3488      0.00000
    171       5.5827      0.00000
    172       5.7678      0.00000
    173       6.0278      0.00000
    174       6.1435      0.00000
    175       6.1569      0.00000
    176       6.3164      0.00000
    177       6.3357      0.00000
    178       6.4093      0.00000
    179       6.5733      0.00000
    180       6.7091      0.00000
    181       6.9491      0.00000
    182       6.9755      0.00000
    183       7.1220      0.00000
    184       7.1969      0.00000
    185       7.6647      0.00000
    186       7.6811      0.00000
    187       7.8114      0.00000
    188       7.9194      0.00000
    189       7.9339      0.00000
    190       8.0564      0.00000
    191       8.0885      0.00000
    192       8.1271      0.00000
    193       8.2215      0.00000
    194       8.2398      0.00000
    195       8.3883      0.00000
    196       8.5041      0.00000
    197       8.5452      0.00000
    198       8.6655      0.00000
    199       8.8108      0.00000
    200       8.8994      0.00000
    201       8.9031      0.00000
    202       9.0880      0.00000
    203       9.1796      0.00000
    204       9.2035      0.00000
    205       9.2551      0.00000
    206       9.4736      0.00000
    207       9.5512      0.00000
    208       9.6847      0.00000
    209       9.7483      0.00000
    210       9.8036      0.00000
    211       9.8829      0.00000
    212       9.9214      0.00000
    213       9.9899      0.00000
    214      10.0892      0.00000
    215      10.1236      0.00000
    216      10.2181      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0169      2.00000
      2     -21.9935      2.00000
      3     -21.9658      2.00000
      4     -21.9522      2.00000
      5     -21.8782      2.00000
      6     -21.8759      2.00000
      7     -21.8428      2.00000
      8     -21.8353      2.00000
      9     -21.8123      2.00000
     10     -21.8015      2.00000
     11     -21.7854      2.00000
     12     -21.7758      2.00000
     13     -20.0348      2.00000
     14     -20.0329      2.00000
     15     -20.0317      2.00000
     16     -20.0293      2.00000
     17     -19.7781      2.00000
     18     -19.7491      2.00000
     19     -19.6997      2.00000
     20     -19.6824      2.00000
     21     -19.6026      2.00000
     22     -19.6013      2.00000
     23     -19.5476      2.00000
     24     -19.5451      2.00000
     25     -19.5060      2.00000
     26     -19.5009      2.00000
     27     -19.4687      2.00000
     28     -19.4641      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8350      2.00000
     34      -9.8053      2.00000
     35      -9.7556      2.00000
     36      -9.7152      2.00000
     37      -9.6378      2.00000
     38      -9.6265      2.00000
     39      -9.5852      2.00000
     40      -9.5590      2.00000
     41      -9.3846      2.00000
     42      -9.2985      2.00000
     43      -9.2659      2.00000
     44      -9.2205      2.00000
     45      -8.7178      2.00000
     46      -8.7060      2.00000
     47      -8.5844      2.00000
     48      -8.5756      2.00000
     49      -8.4110      2.00000
     50      -8.3596      2.00000
     51      -8.3024      2.00000
     52      -8.2763      2.00000
     53      -8.2109      2.00000
     54      -8.1347      2.00000
     55      -8.1128      2.00000
     56      -7.9864      2.00000
     57      -7.5384      2.00000
     58      -7.5188      2.00000
     59      -7.4920      2.00000
     60      -7.4696      2.00000
     61      -7.3991      2.00000
     62      -7.3752      2.00000
     63      -7.3636      2.00000
     64      -7.3441      2.00000
     65      -7.0974      2.00000
     66      -7.0892      2.00000
     67      -7.0759      2.00000
     68      -7.0482      2.00000
     69      -6.7514      2.00000
     70      -6.6864      2.00000
     71      -6.6776      2.00000
     72      -6.6442      2.00000
     73      -6.5734      2.00000
     74      -6.5545      2.00000
     75      -6.4765      2.00000
     76      -6.4297      2.00000
     77      -6.3222      2.00000
     78      -6.3085      2.00000
     79      -6.2450      2.00000
     80      -6.2016      2.00000
     81      -5.9884      2.00000
     82      -5.9266      2.00000
     83      -5.8101      2.00000
     84      -5.7789      2.00000
     85      -5.6412      2.00000
     86      -5.6081      2.00000
     87      -5.5734      2.00000
     88      -5.5394      2.00000
     89      -5.5027      2.00000
     90      -5.4845      2.00000
     91      -5.4167      2.00000
     92      -5.3656      2.00000
     93      -5.2245      2.00000
     94      -5.1645      2.00000
     95      -5.1187      2.00000
     96      -5.1044      2.00000
     97      -4.8880      2.00000
     98      -4.8299      2.00000
     99      -4.7762      2.00000
    100      -4.7383      2.00000
    101      -4.6966      2.00000
    102      -4.6692      2.00000
    103      -4.6252      2.00000
    104      -4.6129      2.00000
    105      -4.5834      2.00000
    106      -4.5137      2.00000
    107      -4.4626      2.00000
    108      -4.4261      2.00000
    109      -4.2659      2.00000
    110      -4.2482      2.00000
    111      -4.2408      2.00000
    112      -4.2164      2.00000
    113      -4.1150      2.00000
    114      -4.0411      2.00000
    115      -4.0110      2.00000
    116      -3.8818      2.00000
    117      -3.3343      2.00000
    118      -3.1310      2.00000
    119      -2.9352      2.00000
    120      -2.8811      2.00000
    121      -2.8041      2.00000
    122      -2.7639      2.00000
    123      -2.6224      2.00000
    124      -2.5356      2.00000
    125      -2.4785      2.00000
    126      -2.4230      2.00000
    127      -2.3658      2.00000
    128      -2.3337      2.00000
    129      -2.2974      2.00000
    130      -2.2731      2.00000
    131      -2.2433      2.00000
    132      -2.2123      2.00000
    133      -2.1745      2.00000
    134      -2.1129      2.00000
    135      -2.0781      2.00000
    136      -2.0486      2.00000
    137      -2.0135      2.00000
    138      -1.9910      2.00000
    139      -1.9611      2.00000
    140      -1.9284      2.00000
    141      -1.8614      2.00000
    142      -1.8003      2.00000
    143      -1.7551      2.00000
    144      -1.7388      2.00000
    145      -1.4828      2.00000
    146      -1.4489      2.00000
    147      -1.3476      2.00000
    148      -1.2889      2.00000
    149      -1.2335      2.00000
    150      -1.1690      2.00000
    151      -1.1340      2.00000
    152      -1.1053      2.00000
    153      -0.9571      2.00075
    154      -0.8920      2.01188
    155      -0.8304      2.05771
    156      -0.7747      2.02801
    157       3.5956      0.00000
    158       3.6407      0.00000
    159       3.7019      0.00000
    160       3.7618      0.00000
    161       3.8258      0.00000
    162       3.8756      0.00000
    163       3.9050      0.00000
    164       3.9476      0.00000
    165       4.1304      0.00000
    166       4.2147      0.00000
    167       4.2624      0.00000
    168       4.3308      0.00000
    169       5.0677      0.00000
    170       5.4354      0.00000
    171       5.5023      0.00000
    172       5.7114      0.00000
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    174       5.9907      0.00000
    175       6.0468      0.00000
    176       6.1654      0.00000
    177       6.3456      0.00000
    178       6.3958      0.00000
    179       6.4598      0.00000
    180       6.6029      0.00000
    181       7.0561      0.00000
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    183       7.2693      0.00000
    184       7.3399      0.00000
    185       7.6650      0.00000
    186       7.7630      0.00000
    187       7.8546      0.00000
    188       7.9501      0.00000
    189       8.0365      0.00000
    190       8.0668      0.00000
    191       8.1391      0.00000
    192       8.2170      0.00000
    193       8.3379      0.00000
    194       8.3676      0.00000
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    196       8.4819      0.00000
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    198       8.6608      0.00000
    199       8.8262      0.00000
    200       8.9447      0.00000
    201       9.0556      0.00000
    202       9.1199      0.00000
    203       9.1682      0.00000
    204       9.2760      0.00000
    205       9.3056      0.00000
    206       9.4125      0.00000
    207       9.5091      0.00000
    208       9.5711      0.00000
    209       9.6641      0.00000
    210       9.7432      0.00000
    211       9.8170      0.00000
    212       9.8986      0.00000
    213       9.9828      0.00000
    214      10.0327      0.00000
    215      10.1096      0.00000
    216      10.1497      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0431      2.00000
      2     -22.0045      2.00000
      3     -21.9827      2.00000
      4     -21.9601      2.00000
      5     -21.8560      2.00000
      6     -21.8536      2.00000
      7     -21.8362      2.00000
      8     -21.8297      2.00000
      9     -21.8073      2.00000
     10     -21.7996      2.00000
     11     -21.7815      2.00000
     12     -21.7718      2.00000
     13     -20.0382      2.00000
     14     -20.0338      2.00000
     15     -20.0326      2.00000
     16     -20.0300      2.00000
     17     -19.8036      2.00000
     18     -19.7600      2.00000
     19     -19.7127      2.00000
     20     -19.6906      2.00000
     21     -19.5782      2.00000
     22     -19.5606      2.00000
     23     -19.5503      2.00000
     24     -19.5422      2.00000
     25     -19.5154      2.00000
     26     -19.4886      2.00000
     27     -19.4731      2.00000
     28     -19.4720      2.00000
     29     -14.4674      2.00000
     30     -14.4662      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.9207      2.00000
     34      -9.8908      2.00000
     35      -9.8385      2.00000
     36      -9.8098      2.00000
     37      -9.7192      2.00000
     38      -9.6564      2.00000
     39      -9.6426      2.00000
     40      -9.6177      2.00000
     41      -9.2391      2.00000
     42      -9.1814      2.00000
     43      -9.0571      2.00000
     44      -9.0246      2.00000
     45      -8.6121      2.00000
     46      -8.6026      2.00000
     47      -8.5878      2.00000
     48      -8.5779      2.00000
     49      -8.4774      2.00000
     50      -8.4170      2.00000
     51      -8.2999      2.00000
     52      -8.2586      2.00000
     53      -8.2430      2.00000
     54      -8.1900      2.00000
     55      -8.1110      2.00000
     56      -7.9641      2.00000
     57      -7.5918      2.00000
     58      -7.5278      2.00000
     59      -7.4514      2.00000
     60      -7.4187      2.00000
     61      -7.4180      2.00000
     62      -7.3905      2.00000
     63      -7.3858      2.00000
     64      -7.3546      2.00000
     65      -7.1429      2.00000
     66      -7.1302      2.00000
     67      -7.0787      2.00000
     68      -7.0571      2.00000
     69      -6.7823      2.00000
     70      -6.7303      2.00000
     71      -6.6819      2.00000
     72      -6.6354      2.00000
     73      -6.5876      2.00000
     74      -6.5631      2.00000
     75      -6.4222      2.00000
     76      -6.3960      2.00000
     77      -6.3057      2.00000
     78      -6.2467      2.00000
     79      -6.2124      2.00000
     80      -6.1387      2.00000
     81      -5.9824      2.00000
     82      -5.8486      2.00000
     83      -5.8428      2.00000
     84      -5.7268      2.00000
     85      -5.6902      2.00000
     86      -5.6156      2.00000
     87      -5.5822      2.00000
     88      -5.5561      2.00000
     89      -5.5082      2.00000
     90      -5.4912      2.00000
     91      -5.4288      2.00000
     92      -5.4165      2.00000
     93      -5.1951      2.00000
     94      -5.1615      2.00000
     95      -5.1484      2.00000
     96      -5.0745      2.00000
     97      -4.8649      2.00000
     98      -4.8111      2.00000
     99      -4.7858      2.00000
    100      -4.6899      2.00000
    101      -4.6794      2.00000
    102      -4.6264      2.00000
    103      -4.6241      2.00000
    104      -4.5685      2.00000
    105      -4.5651      2.00000
    106      -4.5115      2.00000
    107      -4.4949      2.00000
    108      -4.4375      2.00000
    109      -4.2506      2.00000
    110      -4.2288      2.00000
    111      -4.1595      2.00000
    112      -4.1435      2.00000
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    114      -4.0446      2.00000
    115      -4.0237      2.00000
    116      -3.9783      2.00000
    117      -3.6305      2.00000
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    120      -3.1070      2.00000
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    124      -2.5395      2.00000
    125      -2.4781      2.00000
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    127      -2.3994      2.00000
    128      -2.3958      2.00000
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    130      -2.2702      2.00000
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    132      -2.2004      2.00000
    133      -2.1936      2.00000
    134      -2.1642      2.00000
    135      -2.1445      2.00000
    136      -2.1198      2.00000
    137      -2.0772      2.00000
    138      -2.0132      2.00000
    139      -1.9756      2.00000
    140      -1.8603      2.00000
    141      -1.8549      2.00000
    142      -1.7259      2.00000
    143      -1.6657      2.00000
    144      -1.6592      2.00000
    145      -1.3646      2.00000
    146      -1.2945      2.00000
    147      -1.2861      2.00000
    148      -1.2711      2.00000
    149      -1.1883      2.00000
    150      -1.1804      2.00000
    151      -1.0925      2.00000
    152      -1.0400      2.00001
    153      -0.9929      2.00011
    154      -0.9055      2.00728
    155      -0.8506      2.03939
    156      -0.8219      2.06445
    157       3.6026      0.00000
    158       3.6733      0.00000
    159       3.7485      0.00000
    160       3.8154      0.00000
    161       3.8481      0.00000
    162       3.8714      0.00000
    163       3.9510      0.00000
    164       3.9863      0.00000
    165       4.0915      0.00000
    166       4.1528      0.00000
    167       4.2193      0.00000
    168       4.3335      0.00000
    169       4.8231      0.00000
    170       5.2863      0.00000
    171       5.2945      0.00000
    172       5.6488      0.00000
    173       6.0284      0.00000
    174       6.0918      0.00000
    175       6.2617      0.00000
    176       6.3019      0.00000
    177       6.5871      0.00000
    178       6.6033      0.00000
    179       6.7451      0.00000
    180       6.8533      0.00000
    181       6.9326      0.00000
    182       7.0517      0.00000
    183       7.1403      0.00000
    184       7.2981      0.00000
    185       7.4430      0.00000
    186       7.5811      0.00000
    187       7.6254      0.00000
    188       7.8719      0.00000
    189       7.9648      0.00000
    190       7.9922      0.00000
    191       8.1620      0.00000
    192       8.1966      0.00000
    193       8.3451      0.00000
    194       8.4218      0.00000
    195       8.4600      0.00000
    196       8.5286      0.00000
    197       8.6245      0.00000
    198       8.6993      0.00000
    199       8.7908      0.00000
    200       8.9042      0.00000
    201       9.0025      0.00000
    202       9.1237      0.00000
    203       9.1628      0.00000
    204       9.2319      0.00000
    205       9.2484      0.00000
    206       9.2978      0.00000
    207       9.3232      0.00000
    208       9.5399      0.00000
    209       9.6532      0.00000
    210       9.7171      0.00000
    211       9.9629      0.00000
    212      10.0193      0.00000
    213      10.0677      0.00000
    214      10.0977      0.00000
    215      10.1416      0.00000
    216      10.1555      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0168      2.00000
      2     -21.9936      2.00000
      3     -21.9657      2.00000
      4     -21.9523      2.00000
      5     -21.8779      2.00000
      6     -21.8760      2.00000
      7     -21.8428      2.00000
      8     -21.8355      2.00000
      9     -21.8123      2.00000
     10     -21.8014      2.00000
     11     -21.7852      2.00000
     12     -21.7760      2.00000
     13     -20.0349      2.00000
     14     -20.0326      2.00000
     15     -20.0318      2.00000
     16     -20.0294      2.00000
     17     -19.7780      2.00000
     18     -19.7492      2.00000
     19     -19.6996      2.00000
     20     -19.6825      2.00000
     21     -19.6025      2.00000
     22     -19.6013      2.00000
     23     -19.5476      2.00000
     24     -19.5451      2.00000
     25     -19.5062      2.00000
     26     -19.5008      2.00000
     27     -19.4688      2.00000
     28     -19.4640      2.00000
     29     -14.4661      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8350      2.00000
     34      -9.8054      2.00000
     35      -9.7555      2.00000
     36      -9.7153      2.00000
     37      -9.6379      2.00000
     38      -9.6263      2.00000
     39      -9.5852      2.00000
     40      -9.5591      2.00000
     41      -9.3846      2.00000
     42      -9.2986      2.00000
     43      -9.2660      2.00000
     44      -9.2204      2.00000
     45      -8.7176      2.00000
     46      -8.7062      2.00000
     47      -8.5839      2.00000
     48      -8.5761      2.00000
     49      -8.4109      2.00000
     50      -8.3592      2.00000
     51      -8.3022      2.00000
     52      -8.2768      2.00000
     53      -8.2108      2.00000
     54      -8.1345      2.00000
     55      -8.1130      2.00000
     56      -7.9869      2.00000
     57      -7.5376      2.00000
     58      -7.5193      2.00000
     59      -7.4924      2.00000
     60      -7.4692      2.00000
     61      -7.3979      2.00000
     62      -7.3763      2.00000
     63      -7.3630      2.00000
     64      -7.3446      2.00000
     65      -7.0973      2.00000
     66      -7.0903      2.00000
     67      -7.0760      2.00000
     68      -7.0471      2.00000
     69      -6.7511      2.00000
     70      -6.6879      2.00000
     71      -6.6755      2.00000
     72      -6.6446      2.00000
     73      -6.5743      2.00000
     74      -6.5540      2.00000
     75      -6.4770      2.00000
     76      -6.4299      2.00000
     77      -6.3223      2.00000
     78      -6.3089      2.00000
     79      -6.2445      2.00000
     80      -6.2014      2.00000
     81      -5.9885      2.00000
     82      -5.9259      2.00000
     83      -5.8113      2.00000
     84      -5.7775      2.00000
     85      -5.6414      2.00000
     86      -5.6083      2.00000
     87      -5.5732      2.00000
     88      -5.5395      2.00000
     89      -5.5031      2.00000
     90      -5.4846      2.00000
     91      -5.4168      2.00000
     92      -5.3655      2.00000
     93      -5.2243      2.00000
     94      -5.1644      2.00000
     95      -5.1188      2.00000
     96      -5.1043      2.00000
     97      -4.8884      2.00000
     98      -4.8298      2.00000
     99      -4.7761      2.00000
    100      -4.7384      2.00000
    101      -4.6966      2.00000
    102      -4.6692      2.00000
    103      -4.6252      2.00000
    104      -4.6128      2.00000
    105      -4.5835      2.00000
    106      -4.5138      2.00000
    107      -4.4628      2.00000
    108      -4.4261      2.00000
    109      -4.2659      2.00000
    110      -4.2481      2.00000
    111      -4.2407      2.00000
    112      -4.2164      2.00000
    113      -4.1153      2.00000
    114      -4.0409      2.00000
    115      -4.0112      2.00000
    116      -3.8817      2.00000
    117      -3.3345      2.00000
    118      -3.1311      2.00000
    119      -2.9351      2.00000
    120      -2.8809      2.00000
    121      -2.8041      2.00000
    122      -2.7638      2.00000
    123      -2.6222      2.00000
    124      -2.5357      2.00000
    125      -2.4782      2.00000
    126      -2.4231      2.00000
    127      -2.3660      2.00000
    128      -2.3336      2.00000
    129      -2.2977      2.00000
    130      -2.2734      2.00000
    131      -2.2436      2.00000
    132      -2.2123      2.00000
    133      -2.1745      2.00000
    134      -2.1129      2.00000
    135      -2.0783      2.00000
    136      -2.0486      2.00000
    137      -2.0133      2.00000
    138      -1.9912      2.00000
    139      -1.9610      2.00000
    140      -1.9285      2.00000
    141      -1.8611      2.00000
    142      -1.8005      2.00000
    143      -1.7548      2.00000
    144      -1.7388      2.00000
    145      -1.4831      2.00000
    146      -1.4482      2.00000
    147      -1.3478      2.00000
    148      -1.2881      2.00000
    149      -1.2337      2.00000
    150      -1.1698      2.00000
    151      -1.1343      2.00000
    152      -1.1059      2.00000
    153      -0.9557      2.00080
    154      -0.8926      2.01167
    155      -0.8305      2.05765
    156      -0.7746      2.02775
    157       3.5957      0.00000
    158       3.6407      0.00000
    159       3.7016      0.00000
    160       3.7621      0.00000
    161       3.8259      0.00000
    162       3.8757      0.00000
    163       3.9048      0.00000
    164       3.9477      0.00000
    165       4.1305      0.00000
    166       4.2149      0.00000
    167       4.2620      0.00000
    168       4.3309      0.00000
    169       5.0679      0.00000
    170       5.4351      0.00000
    171       5.5026      0.00000
    172       5.7108      0.00000
    173       5.8458      0.00000
    174       5.9913      0.00000
    175       6.0463      0.00000
    176       6.1655      0.00000
    177       6.3457      0.00000
    178       6.3967      0.00000
    179       6.4603      0.00000
    180       6.6028      0.00000
    181       7.0562      0.00000
    182       7.1044      0.00000
    183       7.2687      0.00000
    184       7.3405      0.00000
    185       7.6640      0.00000
    186       7.7630      0.00000
    187       7.8541      0.00000
    188       7.9495      0.00000
    189       8.0359      0.00000
    190       8.0664      0.00000
    191       8.1409      0.00000
    192       8.2205      0.00000
    193       8.3398      0.00000
    194       8.3690      0.00000
    195       8.4280      0.00000
    196       8.4771      0.00000
    197       8.6128      0.00000
    198       8.6629      0.00000
    199       8.8255      0.00000
    200       8.9431      0.00000
    201       9.0521      0.00000
    202       9.1154      0.00000
    203       9.1729      0.00000
    204       9.2757      0.00000
    205       9.3058      0.00000
    206       9.4141      0.00000
    207       9.5075      0.00000
    208       9.5709      0.00000
    209       9.6592      0.00000
    210       9.7463      0.00000
    211       9.8165      0.00000
    212       9.9008      0.00000
    213       9.9865      0.00000
    214      10.0322      0.00000
    215      10.1056      0.00000
    216      10.1512      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0387      2.00000
      2     -22.0115      2.00000
      3     -21.9325      2.00000
      4     -21.9308      2.00000
      5     -21.9005      2.00000
      6     -21.8934      2.00000
      7     -21.8295      2.00000
      8     -21.8244      2.00000
      9     -21.8073      2.00000
     10     -21.7990      2.00000
     11     -21.7887      2.00000
     12     -21.7740      2.00000
     13     -20.0359      2.00000
     14     -20.0326      2.00000
     15     -20.0317      2.00000
     16     -20.0292      2.00000
     17     -19.8129      2.00000
     18     -19.7779      2.00000
     19     -19.6554      2.00000
     20     -19.6461      2.00000
     21     -19.6373      2.00000
     22     -19.6325      2.00000
     23     -19.5350      2.00000
     24     -19.5310      2.00000
     25     -19.4991      2.00000
     26     -19.4779      2.00000
     27     -19.4729      2.00000
     28     -19.4712      2.00000
     29     -14.4671      2.00000
     30     -14.4665      2.00000
     31     -14.4631      2.00000
     32     -14.4627      2.00000
     33      -9.8450      2.00000
     34      -9.7945      2.00000
     35      -9.7736      2.00000
     36      -9.7058      2.00000
     37      -9.6741      2.00000
     38      -9.6378      2.00000
     39      -9.5736      2.00000
     40      -9.5264      2.00000
     41      -9.4222      2.00000
     42      -9.2921      2.00000
     43      -9.2447      2.00000
     44      -9.2041      2.00000
     45      -8.7071      2.00000
     46      -8.6965      2.00000
     47      -8.5777      2.00000
     48      -8.5745      2.00000
     49      -8.4443      2.00000
     50      -8.4289      2.00000
     51      -8.2640      2.00000
     52      -8.2576      2.00000
     53      -8.2115      2.00000
     54      -8.1837      2.00000
     55      -8.0539      2.00000
     56      -7.9379      2.00000
     57      -7.5534      2.00000
     58      -7.5175      2.00000
     59      -7.4883      2.00000
     60      -7.4614      2.00000
     61      -7.4222      2.00000
     62      -7.3794      2.00000
     63      -7.3590      2.00000
     64      -7.3422      2.00000
     65      -7.1014      2.00000
     66      -7.0990      2.00000
     67      -7.0730      2.00000
     68      -7.0379      2.00000
     69      -6.7308      2.00000
     70      -6.6741      2.00000
     71      -6.6705      2.00000
     72      -6.6213      2.00000
     73      -6.5941      2.00000
     74      -6.5823      2.00000
     75      -6.4892      2.00000
     76      -6.4867      2.00000
     77      -6.3043      2.00000
     78      -6.3004      2.00000
     79      -6.2250      2.00000
     80      -6.2184      2.00000
     81      -6.0018      2.00000
     82      -5.9209      2.00000
     83      -5.7781      2.00000
     84      -5.7506      2.00000
     85      -5.6527      2.00000
     86      -5.5925      2.00000
     87      -5.5795      2.00000
     88      -5.5468      2.00000
     89      -5.5108      2.00000
     90      -5.4608      2.00000
     91      -5.4115      2.00000
     92      -5.3729      2.00000
     93      -5.2127      2.00000
     94      -5.1969      2.00000
     95      -5.0994      2.00000
     96      -5.0972      2.00000
     97      -4.8519      2.00000
     98      -4.8304      2.00000
     99      -4.7711      2.00000
    100      -4.7233      2.00000
    101      -4.6762      2.00000
    102      -4.6627      2.00000
    103      -4.6123      2.00000
    104      -4.5613      2.00000
    105      -4.5479      2.00000
    106      -4.5123      2.00000
    107      -4.4852      2.00000
    108      -4.4491      2.00000
    109      -4.2617      2.00000
    110      -4.2405      2.00000
    111      -4.2061      2.00000
    112      -4.2027      2.00000
    113      -4.1598      2.00000
    114      -4.0603      2.00000
    115      -4.0582      2.00000
    116      -4.0022      2.00000
    117      -3.4909      2.00000
    118      -3.2128      2.00000
    119      -3.0640      2.00000
    120      -2.9917      2.00000
    121      -2.6185      2.00000
    122      -2.6128      2.00000
    123      -2.5433      2.00000
    124      -2.5335      2.00000
    125      -2.4467      2.00000
    126      -2.4231      2.00000
    127      -2.4093      2.00000
    128      -2.3027      2.00000
    129      -2.3018      2.00000
    130      -2.2638      2.00000
    131      -2.2497      2.00000
    132      -2.1935      2.00000
    133      -2.1836      2.00000
    134      -2.1642      2.00000
    135      -2.1169      2.00000
    136      -2.1049      2.00000
    137      -2.0173      2.00000
    138      -2.0169      2.00000
    139      -1.9465      2.00000
    140      -1.9214      2.00000
    141      -1.8354      2.00000
    142      -1.8177      2.00000
    143      -1.7749      2.00000
    144      -1.7218      2.00000
    145      -1.4769      2.00000
    146      -1.4480      2.00000
    147      -1.2752      2.00000
    148      -1.2677      2.00000
    149      -1.1787      2.00000
    150      -1.1453      2.00000
    151      -1.0650      2.00000
    152      -1.0287      2.00001
    153      -1.0071      2.00005
    154      -0.8854      2.01486
    155      -0.8638      2.02835
    156      -0.8232      2.06355
    157       3.5485      0.00000
    158       3.5731      0.00000
    159       3.7213      0.00000
    160       3.7606      0.00000
    161       3.8020      0.00000
    162       3.8602      0.00000
    163       3.9229      0.00000
    164       3.9591      0.00000
    165       4.1971      0.00000
    166       4.2069      0.00000
    167       4.2895      0.00000
    168       4.3674      0.00000
    169       4.9102      0.00000
    170       5.3494      0.00000
    171       5.5834      0.00000
    172       5.7671      0.00000
    173       6.0275      0.00000
    174       6.1430      0.00000
    175       6.1562      0.00000
    176       6.3164      0.00000
    177       6.3360      0.00000
    178       6.4105      0.00000
    179       6.5726      0.00000
    180       6.7092      0.00000
    181       6.9485      0.00000
    182       6.9766      0.00000
    183       7.1231      0.00000
    184       7.1965      0.00000
    185       7.6628      0.00000
    186       7.6827      0.00000
    187       7.8115      0.00000
    188       7.9191      0.00000
    189       7.9278      0.00000
    190       8.0566      0.00000
    191       8.0921      0.00000
    192       8.1277      0.00000
    193       8.2211      0.00000
    194       8.2393      0.00000
    195       8.3939      0.00000
    196       8.5001      0.00000
    197       8.5416      0.00000
    198       8.6721      0.00000
    199       8.8155      0.00000
    200       8.8940      0.00000
    201       8.9032      0.00000
    202       9.0853      0.00000
    203       9.1819      0.00000
    204       9.2057      0.00000
    205       9.2531      0.00000
    206       9.4679      0.00000
    207       9.5550      0.00000
    208       9.6844      0.00000
    209       9.7495      0.00000
    210       9.8019      0.00000
    211       9.8835      0.00000
    212       9.9215      0.00000
    213       9.9901      0.00000
    214      10.0896      0.00000
    215      10.1254      0.00000
    216      10.2183      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0168      2.00000
      2     -21.9936      2.00000
      3     -21.9657      2.00000
      4     -21.9523      2.00000
      5     -21.8781      2.00000
      6     -21.8758      2.00000
      7     -21.8427      2.00000
      8     -21.8355      2.00000
      9     -21.8123      2.00000
     10     -21.8015      2.00000
     11     -21.7852      2.00000
     12     -21.7760      2.00000
     13     -20.0347      2.00000
     14     -20.0328      2.00000
     15     -20.0320      2.00000
     16     -20.0292      2.00000
     17     -19.7780      2.00000
     18     -19.7491      2.00000
     19     -19.6997      2.00000
     20     -19.6825      2.00000
     21     -19.6023      2.00000
     22     -19.6015      2.00000
     23     -19.5473      2.00000
     24     -19.5454      2.00000
     25     -19.5063      2.00000
     26     -19.5006      2.00000
     27     -19.4688      2.00000
     28     -19.4640      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8353      2.00000
     34      -9.8053      2.00000
     35      -9.7553      2.00000
     36      -9.7152      2.00000
     37      -9.6380      2.00000
     38      -9.6262      2.00000
     39      -9.5853      2.00000
     40      -9.5591      2.00000
     41      -9.3848      2.00000
     42      -9.2986      2.00000
     43      -9.2660      2.00000
     44      -9.2203      2.00000
     45      -8.7175      2.00000
     46      -8.7063      2.00000
     47      -8.5839      2.00000
     48      -8.5762      2.00000
     49      -8.4108      2.00000
     50      -8.3596      2.00000
     51      -8.3021      2.00000
     52      -8.2768      2.00000
     53      -8.2106      2.00000
     54      -8.1341      2.00000
     55      -8.1133      2.00000
     56      -7.9869      2.00000
     57      -7.5377      2.00000
     58      -7.5194      2.00000
     59      -7.4926      2.00000
     60      -7.4691      2.00000
     61      -7.3982      2.00000
     62      -7.3755      2.00000
     63      -7.3633      2.00000
     64      -7.3443      2.00000
     65      -7.0975      2.00000
     66      -7.0907      2.00000
     67      -7.0759      2.00000
     68      -7.0464      2.00000
     69      -6.7516      2.00000
     70      -6.6867      2.00000
     71      -6.6777      2.00000
     72      -6.6439      2.00000
     73      -6.5741      2.00000
     74      -6.5544      2.00000
     75      -6.4765      2.00000
     76      -6.4300      2.00000
     77      -6.3221      2.00000
     78      -6.3088      2.00000
     79      -6.2439      2.00000
     80      -6.2018      2.00000
     81      -5.9889      2.00000
     82      -5.9259      2.00000
     83      -5.8113      2.00000
     84      -5.7779      2.00000
     85      -5.6407      2.00000
     86      -5.6079      2.00000
     87      -5.5732      2.00000
     88      -5.5394      2.00000
     89      -5.5032      2.00000
     90      -5.4848      2.00000
     91      -5.4169      2.00000
     92      -5.3654      2.00000
     93      -5.2235      2.00000
     94      -5.1642      2.00000
     95      -5.1199      2.00000
     96      -5.1048      2.00000
     97      -4.8877      2.00000
     98      -4.8298      2.00000
     99      -4.7761      2.00000
    100      -4.7385      2.00000
    101      -4.6965      2.00000
    102      -4.6692      2.00000
    103      -4.6252      2.00000
    104      -4.6128      2.00000
    105      -4.5835      2.00000
    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4261      2.00000
    109      -4.2658      2.00000
    110      -4.2482      2.00000
    111      -4.2407      2.00000
    112      -4.2164      2.00000
    113      -4.1152      2.00000
    114      -4.0408      2.00000
    115      -4.0112      2.00000
    116      -3.8818      2.00000
    117      -3.3345      2.00000
    118      -3.1311      2.00000
    119      -2.9351      2.00000
    120      -2.8807      2.00000
    121      -2.8042      2.00000
    122      -2.7638      2.00000
    123      -2.6224      2.00000
    124      -2.5355      2.00000
    125      -2.4785      2.00000
    126      -2.4230      2.00000
    127      -2.3660      2.00000
    128      -2.3339      2.00000
    129      -2.2977      2.00000
    130      -2.2732      2.00000
    131      -2.2433      2.00000
    132      -2.2122      2.00000
    133      -2.1746      2.00000
    134      -2.1130      2.00000
    135      -2.0783      2.00000
    136      -2.0487      2.00000
    137      -2.0132      2.00000
    138      -1.9910      2.00000
    139      -1.9611      2.00000
    140      -1.9284      2.00000
    141      -1.8612      2.00000
    142      -1.8006      2.00000
    143      -1.7547      2.00000
    144      -1.7387      2.00000
    145      -1.4829      2.00000
    146      -1.4488      2.00000
    147      -1.3476      2.00000
    148      -1.2881      2.00000
    149      -1.2336      2.00000
    150      -1.1692      2.00000
    151      -1.1349      2.00000
    152      -1.1060      2.00000
    153      -0.9557      2.00080
    154      -0.8922      2.01180
    155      -0.8306      2.05756
    156      -0.7747      2.02797
    157       3.5956      0.00000
    158       3.6408      0.00000
    159       3.7018      0.00000
    160       3.7620      0.00000
    161       3.8257      0.00000
    162       3.8753      0.00000
    163       3.9051      0.00000
    164       3.9479      0.00000
    165       4.1306      0.00000
    166       4.2145      0.00000
    167       4.2623      0.00000
    168       4.3309      0.00000
    169       5.0677      0.00000
    170       5.4349      0.00000
    171       5.5030      0.00000
    172       5.7113      0.00000
    173       5.8471      0.00000
    174       5.9900      0.00000
    175       6.0462      0.00000
    176       6.1660      0.00000
    177       6.3444      0.00000
    178       6.3958      0.00000
    179       6.4606      0.00000
    180       6.6030      0.00000
    181       7.0555      0.00000
    182       7.1074      0.00000
    183       7.2680      0.00000
    184       7.3403      0.00000
    185       7.6645      0.00000
    186       7.7635      0.00000
    187       7.8503      0.00000
    188       7.9513      0.00000
    189       8.0367      0.00000
    190       8.0702      0.00000
    191       8.1404      0.00000
    192       8.2213      0.00000
    193       8.3326      0.00000
    194       8.3677      0.00000
    195       8.4283      0.00000
    196       8.4794      0.00000
    197       8.6107      0.00000
    198       8.6624      0.00000
    199       8.8285      0.00000
    200       8.9477      0.00000
    201       9.0532      0.00000
    202       9.1132      0.00000
    203       9.1694      0.00000
    204       9.2751      0.00000
    205       9.3082      0.00000
    206       9.4123      0.00000
    207       9.5089      0.00000
    208       9.5725      0.00000
    209       9.6587      0.00000
    210       9.7484      0.00000
    211       9.8149      0.00000
    212       9.9000      0.00000
    213       9.9862      0.00000
    214      10.0316      0.00000
    215      10.1087      0.00000
    216      10.1485      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0169      2.00000
      2     -21.9934      2.00000
      3     -21.9658      2.00000
      4     -21.9522      2.00000
      5     -21.8781      2.00000
      6     -21.8760      2.00000
      7     -21.8425      2.00000
      8     -21.8355      2.00000
      9     -21.8125      2.00000
     10     -21.8014      2.00000
     11     -21.7853      2.00000
     12     -21.7759      2.00000
     13     -20.0347      2.00000
     14     -20.0329      2.00000
     15     -20.0318      2.00000
     16     -20.0292      2.00000
     17     -19.7781      2.00000
     18     -19.7490      2.00000
     19     -19.6999      2.00000
     20     -19.6823      2.00000
     21     -19.6024      2.00000
     22     -19.6015      2.00000
     23     -19.5472      2.00000
     24     -19.5454      2.00000
     25     -19.5063      2.00000
     26     -19.5007      2.00000
     27     -19.4687      2.00000
     28     -19.4641      2.00000
     29     -14.4660      2.00000
     30     -14.4653      2.00000
     31     -14.4640      2.00000
     32     -14.4634      2.00000
     33      -9.8353      2.00000
     34      -9.8053      2.00000
     35      -9.7552      2.00000
     36      -9.7154      2.00000
     37      -9.6378      2.00000
     38      -9.6263      2.00000
     39      -9.5853      2.00000
     40      -9.5591      2.00000
     41      -9.3847      2.00000
     42      -9.2986      2.00000
     43      -9.2659      2.00000
     44      -9.2204      2.00000
     45      -8.7178      2.00000
     46      -8.7059      2.00000
     47      -8.5844      2.00000
     48      -8.5755      2.00000
     49      -8.4110      2.00000
     50      -8.3597      2.00000
     51      -8.3020      2.00000
     52      -8.2770      2.00000
     53      -8.2105      2.00000
     54      -8.1347      2.00000
     55      -8.1129      2.00000
     56      -7.9862      2.00000
     57      -7.5385      2.00000
     58      -7.5194      2.00000
     59      -7.4922      2.00000
     60      -7.4689      2.00000
     61      -7.3988      2.00000
     62      -7.3759      2.00000
     63      -7.3622      2.00000
     64      -7.3447      2.00000
     65      -7.0979      2.00000
     66      -7.0908      2.00000
     67      -7.0761      2.00000
     68      -7.0459      2.00000
     69      -6.7517      2.00000
     70      -6.6884      2.00000
     71      -6.6772      2.00000
     72      -6.6436      2.00000
     73      -6.5742      2.00000
     74      -6.5527      2.00000
     75      -6.4763      2.00000
     76      -6.4298      2.00000
     77      -6.3221      2.00000
     78      -6.3091      2.00000
     79      -6.2448      2.00000
     80      -6.2016      2.00000
     81      -5.9879      2.00000
     82      -5.9270      2.00000
     83      -5.8108      2.00000
     84      -5.7789      2.00000
     85      -5.6399      2.00000
     86      -5.6079      2.00000
     87      -5.5735      2.00000
     88      -5.5394      2.00000
     89      -5.5031      2.00000
     90      -5.4848      2.00000
     91      -5.4170      2.00000
     92      -5.3650      2.00000
     93      -5.2248      2.00000
     94      -5.1642      2.00000
     95      -5.1189      2.00000
     96      -5.1045      2.00000
     97      -4.8880      2.00000
     98      -4.8297      2.00000
     99      -4.7762      2.00000
    100      -4.7383      2.00000
    101      -4.6966      2.00000
    102      -4.6693      2.00000
    103      -4.6251      2.00000
    104      -4.6129      2.00000
    105      -4.5835      2.00000
    106      -4.5137      2.00000
    107      -4.4626      2.00000
    108      -4.4262      2.00000
    109      -4.2659      2.00000
    110      -4.2482      2.00000
    111      -4.2407      2.00000
    112      -4.2164      2.00000
    113      -4.1150      2.00000
    114      -4.0408      2.00000
    115      -4.0114      2.00000
    116      -3.8819      2.00000
    117      -3.3343      2.00000
    118      -3.1309      2.00000
    119      -2.9354      2.00000
    120      -2.8809      2.00000
    121      -2.8042      2.00000
    122      -2.7638      2.00000
    123      -2.6224      2.00000
    124      -2.5357      2.00000
    125      -2.4783      2.00000
    126      -2.4231      2.00000
    127      -2.3659      2.00000
    128      -2.3337      2.00000
    129      -2.2975      2.00000
    130      -2.2733      2.00000
    131      -2.2433      2.00000
    132      -2.2124      2.00000
    133      -2.1743      2.00000
    134      -2.1129      2.00000
    135      -2.0783      2.00000
    136      -2.0485      2.00000
    137      -2.0135      2.00000
    138      -1.9908      2.00000
    139      -1.9609      2.00000
    140      -1.9285      2.00000
    141      -1.8612      2.00000
    142      -1.8005      2.00000
    143      -1.7552      2.00000
    144      -1.7388      2.00000
    145      -1.4829      2.00000
    146      -1.4487      2.00000
    147      -1.3478      2.00000
    148      -1.2886      2.00000
    149      -1.2337      2.00000
    150      -1.1689      2.00000
    151      -1.1347      2.00000
    152      -1.1055      2.00000
    153      -0.9562      2.00078
    154      -0.8919      2.01194
    155      -0.8309      2.05728
    156      -0.7747      2.02788
    157       3.5956      0.00000
    158       3.6408      0.00000
    159       3.7018      0.00000
    160       3.7619      0.00000
    161       3.8260      0.00000
    162       3.8754      0.00000
    163       3.9049      0.00000
    164       3.9477      0.00000
    165       4.1307      0.00000
    166       4.2149      0.00000
    167       4.2618      0.00000
    168       4.3311      0.00000
    169       5.0674      0.00000
    170       5.4350      0.00000
    171       5.5033      0.00000
    172       5.7121      0.00000
    173       5.8469      0.00000
    174       5.9908      0.00000
    175       6.0452      0.00000
    176       6.1644      0.00000
    177       6.3455      0.00000
    178       6.3957      0.00000
    179       6.4608      0.00000
    180       6.6034      0.00000
    181       7.0562      0.00000
    182       7.1056      0.00000
    183       7.2677      0.00000
    184       7.3410      0.00000
    185       7.6647      0.00000
    186       7.7636      0.00000
    187       7.8515      0.00000
    188       7.9520      0.00000
    189       8.0372      0.00000
    190       8.0691      0.00000
    191       8.1397      0.00000
    192       8.2171      0.00000
    193       8.3381      0.00000
    194       8.3700      0.00000
    195       8.4270      0.00000
    196       8.4792      0.00000
    197       8.6043      0.00000
    198       8.6647      0.00000
    199       8.8273      0.00000
    200       8.9438      0.00000
    201       9.0561      0.00000
    202       9.1161      0.00000
    203       9.1682      0.00000
    204       9.2761      0.00000
    205       9.3051      0.00000
    206       9.4148      0.00000
    207       9.5114      0.00000
    208       9.5736      0.00000
    209       9.6614      0.00000
    210       9.7458      0.00000
    211       9.8129      0.00000
    212       9.8992      0.00000
    213       9.9861      0.00000
    214      10.0277      0.00000
    215      10.1096      0.00000
    216      10.1504      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.562   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.655
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.663
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.615   0.079   0.000   0.694
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.622   0.086   0.000   0.708
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.756   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.647   0.000   3.879
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.262  39.663 249.868

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.77
    STRESS:  cpu time    7.53: real time    7.53
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.05825 -2965.74843 -3818.56655     0.68279    -1.30367     0.38277
  Hartree  3196.37811  3660.74338  3275.25121     0.14280    -0.43211     0.16402
  E(xc)   -1437.39596 -1434.99617 -1436.87215     0.00171     0.00027     0.00009
  Local   -3194.74036 -4499.18435 -3310.10092    -0.71990     1.42597    -0.48880
  n-local  -948.34906  -979.38662  -965.25891     0.01501     0.01945    -0.00428
  augment   313.69331   319.29790   317.86175    -0.00498     0.00389    -0.00051
  Kinetic  5261.17717  5254.18663  5293.32365    -0.20672     0.08832    -0.02462
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89871     0.10608     0.83181    -0.08928    -0.19787     0.02868
  in kB       1.88431     0.22241     1.74404    -0.18720    -0.41488     0.06013
  external pressure =        1.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.100E-02 -.162E-03 0.703E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.605E-04 -.498E-03 -.473E-03
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 -----------------------------------------------------------------------------------------------
   -.868E-02 -.171E+00 -.870E+02   -.167E-12 -.266E-12 0.316E-12   0.447E-02 0.183E+00 0.868E+02   0.289E-02 -.132E-01 -.155E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.007734      0.001021      0.001518
      5.85174      4.41008      7.77832         0.008483     -0.000492      0.003028
      7.23227      0.58482      2.05292        -0.008160     -0.001071      0.002534
      1.49040      7.06570      7.77832         0.008332      0.000441      0.002212
      1.17849      1.78907      2.03720        -0.002635      0.005381      0.001646
      7.54419      5.86146      7.76259         0.002068     -0.006313      0.002677
      5.53982      2.03619      2.03720        -0.002097     -0.006634      0.002798
      3.18285      5.61433      7.76259         0.002054      0.006412      0.001796
      3.88750      5.58035      0.47905        -0.001835      0.001283     -0.001379
      4.83517      2.07017      6.20445         0.001242     -0.001217     -0.001074
      8.24884      5.89543      0.47905        -0.001265     -0.001162     -0.000524
      0.47384      1.75509      6.20445         0.006770     -0.002195      0.002363
      2.19921      7.04183      0.44383         0.002909     -0.000517     -0.000844
      6.52346      0.60869      6.16923        -0.003038      0.000031     -0.000679
      6.56055      4.43396      0.44383         0.003077      0.000762     -0.000113
      2.16213      3.21657      6.16923        -0.002076      0.001549     -0.002831
      4.95944      4.93485      3.06032         0.002785     -0.004128     -0.005618
      3.76324      2.71567      8.78572        -0.001879      0.004585     -0.006307
      0.59810      6.54093      3.06032         0.002038      0.004537     -0.004443
      8.12457      1.10959      8.78572        -0.002063     -0.004516     -0.005892
      4.40000      4.87738      5.22096        -0.000037     -0.006159      0.001917
      4.32268      2.77314     10.94636         0.000094      0.006346      0.002379
      0.03866      6.59841      5.22096        -0.003104     -0.000410      0.003337
      8.68401      1.05212     10.94636         0.000194     -0.006359      0.001711
      2.37244      2.12406      1.73943         0.014169     -0.016066     -0.013590
      6.35023      5.52646      7.46483        -0.014700      0.016041     -0.014025
      6.73378      1.70120      1.73943         0.014661      0.016837     -0.013102
      1.98889      5.94933      7.46483        -0.014419     -0.016065     -0.013914
      2.81168      6.04831      0.95156        -0.005206     -0.006935      0.012884
      5.91099      1.60222      6.67695         0.005418      0.007250      0.012971
      7.17302      5.42748      0.95156        -0.005235      0.006708      0.012346
      1.54966      2.22304      6.67695         0.002631     -0.011012      0.014198
      4.70718      4.30298      4.13649        -0.001297      0.013998      0.005861
      4.01549      3.34754      9.86189         0.000858     -0.014638      0.005293
      0.34584      7.17281      4.13649         0.000314     -0.014578      0.001418
      8.37683      0.47772      9.86189         0.000795      0.014704      0.005202
      2.98832      1.39735      1.17067        -0.000821      0.002103      0.001052
      5.73435      6.25318      6.89606         0.001017     -0.002183      0.001109
      7.34966      2.42791      1.17067        -0.001011     -0.002339      0.001104
      1.37301      5.22261      6.89606         0.001080      0.002077      0.001077
      2.37727      5.57205      1.85315         0.000405      0.001091     -0.000588
      6.34540      2.07847      7.57855        -0.000232     -0.001116     -0.000505
      6.73861      5.90374      1.85315         0.000201     -0.000922     -0.000520
      1.98406      1.74679      7.57855         0.000241      0.001523     -0.000165
      4.76269      3.19589      4.11436        -0.000066      0.000994     -0.001288
      3.95998      4.45464      9.83976         0.000201     -0.000942     -0.001237
      0.40136      0.62937      4.11436        -0.000214     -0.001318     -0.000561
      8.32132      7.02115      9.83976         0.000202      0.000939     -0.001265
      0.71609      4.85159      3.46300        -0.023395      0.004885      0.010801
      8.00658      2.79893      9.18840         0.000795     -0.002490      0.001356
      5.07743      6.62420      3.46300        -0.000855     -0.002234      0.001397
      3.64524      1.02633      9.18840         0.000720      0.002482      0.001356
      0.74117      3.15247      3.13074         0.015051      0.013056      0.004896
      7.98150      4.49805      8.85614         0.002866     -0.007612      0.007886
      5.10251      0.67279      3.13074        -0.002687     -0.007322      0.007742
      3.62016      6.97773      8.85614         0.002821      0.007598      0.007829
      1.38574      3.72703      4.60455        -0.000803      0.003837     -0.007966
      7.33694      3.92350     10.32994         0.002768     -0.002714     -0.007014
      5.74708      0.09823      4.60455        -0.002680     -0.002477     -0.006912
      2.97560      7.55229     10.32994         0.002743      0.002724     -0.006971
      7.95018      4.68042      4.99747        -0.004521     -0.210902     -0.108273
      0.77249      2.97011     10.72287        -0.003622      0.003846     -0.001556
      3.58884      6.79537      4.99747         0.003711      0.003870     -0.001514
      5.13383      0.85515     10.72287        -0.003595     -0.003830     -0.001573
      8.13240      3.03149      5.17369         0.042113     -0.150925      0.125558
      0.59027      4.61903     10.89909         0.000675     -0.006849     -0.003892
      3.77106      0.79377      5.17369        -0.000660     -0.006678     -0.003832
      4.95161      6.85675     10.89909         0.000643      0.006838     -0.003883
      0.63090      3.88174      3.88237         0.009314     -0.080256     -0.002410
      8.09177      3.76879      9.60776        -0.009264      0.005383     -0.001325
      4.99224      7.59405      3.88237         0.009179      0.005222     -0.001536
      3.73043      0.05648      9.60776        -0.009346     -0.005339     -0.001188
      8.04581      3.78505      4.47702        -0.045358      0.436830     -0.027004
      0.67686      3.85797     10.20242         0.010579      0.004179      0.003614
      3.68447      0.03271      4.47702        -0.010517      0.004053      0.003675
      5.03820      7.61781     10.20242         0.010694     -0.004152      0.003168
      4.72373      3.82033      1.26521         0.000397      0.000071     -0.001813
      3.99894      3.83020      6.99060        -0.000938     -0.000932     -0.001604
      0.36239      0.00493      1.26521         0.000489      0.000332     -0.002192
      8.36028      7.64559      6.99060        -0.000428      0.002181     -0.000786
 -----------------------------------------------------------------------------------
    total drift:                               -0.001324     -0.000746     -0.158029


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62029762 eV

  energy  without entropy=     -482.63748848  energy(sigma->0) =     -482.62602791

 d Force = 0.9488149E-04[-0.655E-02, 0.674E-02]  d Energy = 0.7010049E-04 0.248E-04
 d Force = 0.3762473E+00[ 0.362E+00, 0.391E+00]  d Ewald  = 0.3762084E+00 0.389E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  62/ 66
  Displacement:        2/  2
  Total:             124/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.01: real time    0.01
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.93: real time    0.93
     LOOP+:  cpu time   39.97: real time   40.86


----------------------------------------- Iteration  126(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.78: real time    4.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.88: real time    4.88

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.6705232E-03  (-0.4539545E-01)
 number of electron     312.0020665 magnetization 
 augmentation part       51.5881907 magnetization 

 Broyden mixing:
  rms(total) = 0.14999E-01    rms(broyden)= 0.14915E-01
  rms(prec ) = 0.16921E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.95741198
  -Hartree energ DENC   =    -10132.47018073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33683350
  PAW double counting   =     28141.19165797   -28902.33137843
  entropy T*S    EENTRO =         0.01718244
  eigenvalues    EBANDS =     -2544.79686936
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62096811 eV

  energy without entropy =     -482.63815055  energy(sigma->0) =     -482.62669559


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  126(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.51: real time    5.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.58: real time    5.60

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) : 0.8823148E-04  (-0.2434463E-03)
 number of electron     312.0020665 magnetization 
 augmentation part       51.5878468 magnetization 

 Broyden mixing:
  rms(total) = 0.82716E-02    rms(broyden)= 0.82651E-02
  rms(prec ) = 0.92759E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7876
  1.7876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.95741198
  -Hartree energ DENC   =    -10132.54405976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34317846
  PAW double counting   =     28141.85789400   -28902.99958119
  entropy T*S    EENTRO =         0.01727070
  eigenvalues    EBANDS =     -2544.72736857
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62087988 eV

  energy without entropy =     -482.63815058  energy(sigma->0) =     -482.62663678


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  126(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.42: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.51

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.6043338E-04  (-0.3274772E-04)
 number of electron     312.0020665 magnetization 
 augmentation part       51.5878033 magnetization 

 Broyden mixing:
  rms(total) = 0.21339E-02    rms(broyden)= 0.21314E-02
  rms(prec ) = 0.23608E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5605
  1.0787  2.0424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.95741198
  -Hartree energ DENC   =    -10132.58123670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34744300
  PAW double counting   =     28142.41772257   -28903.55939648
  entropy T*S    EENTRO =         0.01732069
  eigenvalues    EBANDS =     -2544.69445901
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62081945 eV

  energy without entropy =     -482.63814014  energy(sigma->0) =     -482.62659301


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  126(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.43: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.52

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.2875795E-05  (-0.4572379E-05)
 number of electron     312.0020665 magnetization 
 augmentation part       51.5878476 magnetization 

 Broyden mixing:
  rms(total) = 0.13017E-02    rms(broyden)= 0.13013E-02
  rms(prec ) = 0.13642E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5102
  2.2311  1.1497  1.1497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.95741198
  -Hartree energ DENC   =    -10132.58369121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34782308
  PAW double counting   =     28142.60276174   -28903.74509653
  entropy T*S    EENTRO =         0.01730661
  eigenvalues    EBANDS =     -2544.69171251
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62082232 eV

  energy without entropy =     -482.63812894  energy(sigma->0) =     -482.62659119


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  126(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.70: real time    5.71
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.74: real time    5.75

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) :-0.7012177E-06  (-0.4854641E-06)
 number of electron     312.0020665 magnetization 
 augmentation part       51.5878476 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.95741198
  -Hartree energ DENC   =    -10132.59029472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34833089
  PAW double counting   =     28142.78045219   -28903.92359840
  entropy T*S    EENTRO =         0.01730294
  eigenvalues    EBANDS =     -2544.68480241
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62082302 eV

  energy without entropy =     -482.63812597  energy(sigma->0) =     -482.62659067


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8700
   2-  1s   -505.8694
   3-  1s   -505.8698
   4-  1s   -505.8691
   5-  1s   -506.0274
   6-  1s   -506.0269
   7-  1s   -506.0276
   8-  1s   -506.0269
   9-  1s   -506.0320
  10-  1s   -506.0323
  11-  1s   -506.0325
  12-  1s   -506.0290
  13-  1s   -506.1470
  14-  1s   -506.1472
  15-  1s   -506.1475
  16-  1s   -506.1455
  17-  1s   -505.9744
  18-  1s   -505.9741
  19-  1s   -505.9742
  20-  1s   -505.9740
  21-  1s   -505.9162
  22-  1s   -505.9166
  23-  1s   -505.9156
  24-  1s   -505.9166
  25-  1s   -267.2581
  26-  1s   -267.2572
  27-  1s   -267.2581
  28-  1s   -267.2569
  29-  1s   -267.3744
  30-  1s   -267.3742
  31-  1s   -267.3748
  32-  1s   -267.3725
  33-  1s   -267.2752
  34-  1s   -267.2752
  35-  1s   -267.2751
  36-  1s   -267.2753
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3165
  70-  1s   -378.3145
  71-  1s   -378.3148
  72-  1s   -378.3144
  73-  1s   -376.5968
  74-  1s   -376.6141
  75-  1s   -376.6143
  76-  1s   -376.6140
  77-  1s  -9518.5432  2s  -1151.9873  2p   -997.6375  3s   -123.5718  3p    -77.7692
     
  78-  1s  -9518.5440  2s  -1151.9880  2p   -997.6383  3s   -123.5721  3p    -77.7695
     
  79-  1s  -9518.5431  2s  -1151.9872  2p   -997.6374  3s   -123.5717  3p    -77.7691
     
  80-  1s  -9518.5437  2s  -1151.9877  2p   -997.6380  3s   -123.5719  3p    -77.7692
     

 E-fermi :  -0.6833     XC(G=0):  -8.6683     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0695      2.00000
      2     -22.0258      2.00000
      3     -21.9417      2.00000
      4     -21.9395      2.00000
      5     -21.8686      2.00000
      6     -21.8676      2.00000
      7     -21.8352      2.00000
      8     -21.8232      2.00000
      9     -21.8087      2.00000
     10     -21.7903      2.00000
     11     -21.7845      2.00000
     12     -21.7675      2.00000
     13     -20.0401      2.00000
     14     -20.0336      2.00000
     15     -20.0314      2.00000
     16     -20.0131      2.00000
     17     -19.8454      2.00000
     18     -19.7949      2.00000
     19     -19.6584      2.00000
     20     -19.6539      2.00000
     21     -19.5994      2.00000
     22     -19.5811      2.00000
     23     -19.5562      2.00000
     24     -19.5426      2.00000
     25     -19.5184      2.00000
     26     -19.4685      2.00000
     27     -19.4676      2.00000
     28     -19.4652      2.00000
     29     -14.4907      2.00000
     30     -14.4688      2.00000
     31     -14.4647      2.00000
     32     -14.4612      2.00000
     33      -9.9374      2.00000
     34      -9.8832      2.00000
     35      -9.8642      2.00000
     36      -9.8058      2.00000
     37      -9.7415      2.00000
     38      -9.6710      2.00000
     39      -9.5967      2.00000
     40      -9.5911      2.00000
     41      -9.2698      2.00000
     42      -9.1525      2.00000
     43      -9.1303      2.00000
     44      -9.0389      2.00000
     45      -8.5994      2.00000
     46      -8.5973      2.00000
     47      -8.5924      2.00000
     48      -8.5716      2.00000
     49      -8.5232      2.00000
     50      -8.5209      2.00000
     51      -8.2597      2.00000
     52      -8.2429      2.00000
     53      -8.2297      2.00000
     54      -8.2192      2.00000
     55      -7.8153      2.00000
     56      -7.6447      2.00000
     57      -7.6281      2.00000
     58      -7.6091      2.00000
     59      -7.5382      2.00000
     60      -7.4424      2.00000
     61      -7.4295      2.00000
     62      -7.4199      2.00000
     63      -7.3524      2.00000
     64      -7.3364      2.00000
     65      -7.1533      2.00000
     66      -7.1373      2.00000
     67      -7.1299      2.00000
     68      -7.0498      2.00000
     69      -6.8072      2.00000
     70      -6.7706      2.00000
     71      -6.7403      2.00000
     72      -6.7296      2.00000
     73      -6.6542      2.00000
     74      -6.5505      2.00000
     75      -6.4878      2.00000
     76      -6.3997      2.00000
     77      -6.2660      2.00000
     78      -6.2073      2.00000
     79      -6.1110      2.00000
     80      -6.0833      2.00000
     81      -6.0539      2.00000
     82      -5.9086      2.00000
     83      -5.7583      2.00000
     84      -5.7190      2.00000
     85      -5.6847      2.00000
     86      -5.5999      2.00000
     87      -5.5761      2.00000
     88      -5.5558      2.00000
     89      -5.4954      2.00000
     90      -5.4499      2.00000
     91      -5.4182      2.00000
     92      -5.4028      2.00000
     93      -5.3050      2.00000
     94      -5.2402      2.00000
     95      -5.1462      2.00000
     96      -5.0705      2.00000
     97      -4.9875      2.00000
     98      -4.9606      2.00000
     99      -4.8267      2.00000
    100      -4.7702      2.00000
    101      -4.7553      2.00000
    102      -4.6335      2.00000
    103      -4.5855      2.00000
    104      -4.5702      2.00000
    105      -4.5187      2.00000
    106      -4.4823      2.00000
    107      -4.4395      2.00000
    108      -4.4194      2.00000
    109      -4.2608      2.00000
    110      -4.2434      2.00000
    111      -4.2042      2.00000
    112      -4.1371      2.00000
    113      -4.1007      2.00000
    114      -3.8964      2.00000
    115      -3.7725      2.00000
    116      -3.7675      2.00000
    117      -3.7466      2.00000
    118      -3.3498      2.00000
    119      -2.9822      2.00000
    120      -2.8443      2.00000
    121      -2.8107      2.00000
    122      -2.7217      2.00000
    123      -2.6722      2.00000
    124      -2.6623      2.00000
    125      -2.5899      2.00000
    126      -2.5054      2.00000
    127      -2.4765      2.00000
    128      -2.4439      2.00000
    129      -2.3613      2.00000
    130      -2.3132      2.00000
    131      -2.2925      2.00000
    132      -2.2895      2.00000
    133      -2.2028      2.00000
    134      -2.1682      2.00000
    135      -2.1078      2.00000
    136      -2.0875      2.00000
    137      -2.0760      2.00000
    138      -2.0560      2.00000
    139      -1.8708      2.00000
    140      -1.8647      2.00000
    141      -1.8268      2.00000
    142      -1.6529      2.00000
    143      -1.6412      2.00000
    144      -1.6302      2.00000
    145      -1.3522      2.00000
    146      -1.3061      2.00000
    147      -1.3050      2.00000
    148      -1.2421      2.00000
    149      -1.2401      2.00000
    150      -1.2126      2.00000
    151      -1.1639      2.00000
    152      -1.0563      2.00000
    153      -1.0263      2.00001
    154      -0.8159      2.06820
    155      -0.7470      1.87138
    156      -0.6970      1.22910
    157       3.5928      0.00000
    158       3.6315      0.00000
    159       3.6914      0.00000
    160       3.7627      0.00000
    161       3.7823      0.00000
    162       3.8888      0.00000
    163       4.0245      0.00000
    164       4.0733      0.00000
    165       4.1126      0.00000
    166       4.1256      0.00000
    167       4.2114      0.00000
    168       4.3915      0.00000
    169       4.6197      0.00000
    170       5.1044      0.00000
    171       5.7002      0.00000
    172       5.8604      0.00000
    173       6.0735      0.00000
    174       6.1398      0.00000
    175       6.3177      0.00000
    176       6.3972      0.00000
    177       6.5794      0.00000
    178       6.5962      0.00000
    179       6.7151      0.00000
    180       6.7678      0.00000
    181       6.8641      0.00000
    182       7.1090      0.00000
    183       7.1327      0.00000
    184       7.4098      0.00000
    185       7.4685      0.00000
    186       7.6091      0.00000
    187       7.7291      0.00000
    188       7.7432      0.00000
    189       7.8670      0.00000
    190       7.9208      0.00000
    191       8.0090      0.00000
    192       8.2316      0.00000
    193       8.2350      0.00000
    194       8.2610      0.00000
    195       8.3214      0.00000
    196       8.4369      0.00000
    197       8.5536      0.00000
    198       8.7057      0.00000
    199       8.7349      0.00000
    200       8.7636      0.00000
    201       8.9246      0.00000
    202       9.0912      0.00000
    203       9.2610      0.00000
    204       9.2797      0.00000
    205       9.2861      0.00000
    206       9.3806      0.00000
    207       9.4442      0.00000
    208       9.5966      0.00000
    209       9.7448      0.00000
    210       9.7474      0.00000
    211       9.7605      0.00000
    212       9.9034      0.00000
    213       9.9971      0.00000
    214      10.1750      0.00000
    215      10.1833      0.00000
    216      10.1917      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0432      2.00000
      2     -22.0047      2.00000
      3     -21.9828      2.00000
      4     -21.9602      2.00000
      5     -21.8564      2.00000
      6     -21.8537      2.00000
      7     -21.8361      2.00000
      8     -21.8297      2.00000
      9     -21.8072      2.00000
     10     -21.7999      2.00000
     11     -21.7818      2.00000
     12     -21.7718      2.00000
     13     -20.0376      2.00000
     14     -20.0339      2.00000
     15     -20.0326      2.00000
     16     -20.0133      2.00000
     17     -19.8035      2.00000
     18     -19.7601      2.00000
     19     -19.7128      2.00000
     20     -19.6907      2.00000
     21     -19.5784      2.00000
     22     -19.5607      2.00000
     23     -19.5502      2.00000
     24     -19.5419      2.00000
     25     -19.5154      2.00000
     26     -19.4891      2.00000
     27     -19.4734      2.00000
     28     -19.4720      2.00000
     29     -14.4901      2.00000
     30     -14.4669      2.00000
     31     -14.4650      2.00000
     32     -14.4629      2.00000
     33      -9.9212      2.00000
     34      -9.8913      2.00000
     35      -9.8388      2.00000
     36      -9.8102      2.00000
     37      -9.7191      2.00000
     38      -9.6565      2.00000
     39      -9.6423      2.00000
     40      -9.6177      2.00000
     41      -9.2391      2.00000
     42      -9.1816      2.00000
     43      -9.0573      2.00000
     44      -9.0245      2.00000
     45      -8.6129      2.00000
     46      -8.6037      2.00000
     47      -8.5892      2.00000
     48      -8.5789      2.00000
     49      -8.4773      2.00000
     50      -8.4160      2.00000
     51      -8.2977      2.00000
     52      -8.2570      2.00000
     53      -8.2412      2.00000
     54      -8.1870      2.00000
     55      -8.1096      2.00000
     56      -7.9647      2.00000
     57      -7.5912      2.00000
     58      -7.5271      2.00000
     59      -7.4519      2.00000
     60      -7.4186      2.00000
     61      -7.4184      2.00000
     62      -7.3913      2.00000
     63      -7.3868      2.00000
     64      -7.3551      2.00000
     65      -7.1439      2.00000
     66      -7.1301      2.00000
     67      -7.0805      2.00000
     68      -7.0587      2.00000
     69      -6.7858      2.00000
     70      -6.7320      2.00000
     71      -6.6846      2.00000
     72      -6.6370      2.00000
     73      -6.5901      2.00000
     74      -6.5637      2.00000
     75      -6.4237      2.00000
     76      -6.3959      2.00000
     77      -6.3064      2.00000
     78      -6.2468      2.00000
     79      -6.2128      2.00000
     80      -6.1389      2.00000
     81      -5.9830      2.00000
     82      -5.8495      2.00000
     83      -5.8431      2.00000
     84      -5.7282      2.00000
     85      -5.6934      2.00000
     86      -5.6198      2.00000
     87      -5.5852      2.00000
     88      -5.5583      2.00000
     89      -5.5082      2.00000
     90      -5.4921      2.00000
     91      -5.4312      2.00000
     92      -5.4180      2.00000
     93      -5.1985      2.00000
     94      -5.1677      2.00000
     95      -5.1508      2.00000
     96      -5.0780      2.00000
     97      -4.8653      2.00000
     98      -4.8117      2.00000
     99      -4.7876      2.00000
    100      -4.6903      2.00000
    101      -4.6799      2.00000
    102      -4.6268      2.00000
    103      -4.6249      2.00000
    104      -4.5688      2.00000
    105      -4.5654      2.00000
    106      -4.5118      2.00000
    107      -4.4952      2.00000
    108      -4.4378      2.00000
    109      -4.2509      2.00000
    110      -4.2292      2.00000
    111      -4.1599      2.00000
    112      -4.1447      2.00000
    113      -4.1052      2.00000
    114      -4.0454      2.00000
    115      -4.0244      2.00000
    116      -3.9786      2.00000
    117      -3.6306      2.00000
    118      -3.2886      2.00000
    119      -3.2718      2.00000
    120      -3.1071      2.00000
    121      -2.6446      2.00000
    122      -2.6422      2.00000
    123      -2.5923      2.00000
    124      -2.5396      2.00000
    125      -2.4778      2.00000
    126      -2.4318      2.00000
    127      -2.3999      2.00000
    128      -2.3955      2.00000
    129      -2.3097      2.00000
    130      -2.2703      2.00000
    131      -2.2415      2.00000
    132      -2.2004      2.00000
    133      -2.1938      2.00000
    134      -2.1640      2.00000
    135      -2.1446      2.00000
    136      -2.1198      2.00000
    137      -2.0771      2.00000
    138      -2.0131      2.00000
    139      -1.9755      2.00000
    140      -1.8603      2.00000
    141      -1.8555      2.00000
    142      -1.7261      2.00000
    143      -1.6654      2.00000
    144      -1.6589      2.00000
    145      -1.3632      2.00000
    146      -1.2935      2.00000
    147      -1.2846      2.00000
    148      -1.2704      2.00000
    149      -1.1882      2.00000
    150      -1.1777      2.00000
    151      -1.0901      2.00000
    152      -1.0402      2.00001
    153      -0.9919      2.00011
    154      -0.9055      2.00733
    155      -0.8504      2.03974
    156      -0.8215      2.06488
    157       3.6025      0.00000
    158       3.6733      0.00000
    159       3.7486      0.00000
    160       3.8151      0.00000
    161       3.8479      0.00000
    162       3.8713      0.00000
    163       3.9509      0.00000
    164       3.9862      0.00000
    165       4.0915      0.00000
    166       4.1526      0.00000
    167       4.2194      0.00000
    168       4.3333      0.00000
    169       4.8238      0.00000
    170       5.2858      0.00000
    171       5.2944      0.00000
    172       5.6500      0.00000
    173       6.0296      0.00000
    174       6.0904      0.00000
    175       6.2592      0.00000
    176       6.3010      0.00000
    177       6.5872      0.00000
    178       6.6038      0.00000
    179       6.7455      0.00000
    180       6.8545      0.00000
    181       6.9330      0.00000
    182       7.0513      0.00000
    183       7.1364      0.00000
    184       7.2959      0.00000
    185       7.4389      0.00000
    186       7.5831      0.00000
    187       7.6262      0.00000
    188       7.8731      0.00000
    189       7.9623      0.00000
    190       7.9960      0.00000
    191       8.1628      0.00000
    192       8.1967      0.00000
    193       8.3436      0.00000
    194       8.4239      0.00000
    195       8.4636      0.00000
    196       8.5274      0.00000
    197       8.6265      0.00000
    198       8.6990      0.00000
    199       8.7926      0.00000
    200       8.9047      0.00000
    201       9.0015      0.00000
    202       9.1268      0.00000
    203       9.1652      0.00000
    204       9.2245      0.00000
    205       9.2470      0.00000
    206       9.3011      0.00000
    207       9.3234      0.00000
    208       9.5411      0.00000
    209       9.6554      0.00000
    210       9.7182      0.00000
    211       9.9639      0.00000
    212      10.0212      0.00000
    213      10.0677      0.00000
    214      10.0982      0.00000
    215      10.1430      0.00000
    216      10.1598      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0388      2.00000
      2     -22.0116      2.00000
      3     -21.9327      2.00000
      4     -21.9308      2.00000
      5     -21.9007      2.00000
      6     -21.8938      2.00000
      7     -21.8297      2.00000
      8     -21.8239      2.00000
      9     -21.8070      2.00000
     10     -21.7994      2.00000
     11     -21.7891      2.00000
     12     -21.7742      2.00000
     13     -20.0358      2.00000
     14     -20.0325      2.00000
     15     -20.0318      2.00000
     16     -20.0120      2.00000
     17     -19.8129      2.00000
     18     -19.7780      2.00000
     19     -19.6554      2.00000
     20     -19.6461      2.00000
     21     -19.6375      2.00000
     22     -19.6328      2.00000
     23     -19.5345      2.00000
     24     -19.5310      2.00000
     25     -19.4989      2.00000
     26     -19.4783      2.00000
     27     -19.4733      2.00000
     28     -19.4713      2.00000
     29     -14.4901      2.00000
     30     -14.4668      2.00000
     31     -14.4649      2.00000
     32     -14.4629      2.00000
     33      -9.8453      2.00000
     34      -9.7947      2.00000
     35      -9.7739      2.00000
     36      -9.7052      2.00000
     37      -9.6742      2.00000
     38      -9.6385      2.00000
     39      -9.5739      2.00000
     40      -9.5262      2.00000
     41      -9.4223      2.00000
     42      -9.2922      2.00000
     43      -9.2451      2.00000
     44      -9.2043      2.00000
     45      -8.7078      2.00000
     46      -8.6975      2.00000
     47      -8.5791      2.00000
     48      -8.5754      2.00000
     49      -8.4446      2.00000
     50      -8.4280      2.00000
     51      -8.2611      2.00000
     52      -8.2556      2.00000
     53      -8.2107      2.00000
     54      -8.1804      2.00000
     55      -8.0519      2.00000
     56      -7.9379      2.00000
     57      -7.5540      2.00000
     58      -7.5181      2.00000
     59      -7.4889      2.00000
     60      -7.4618      2.00000
     61      -7.4227      2.00000
     62      -7.3796      2.00000
     63      -7.3591      2.00000
     64      -7.3426      2.00000
     65      -7.1022      2.00000
     66      -7.1004      2.00000
     67      -7.0740      2.00000
     68      -7.0385      2.00000
     69      -6.7327      2.00000
     70      -6.6752      2.00000
     71      -6.6708      2.00000
     72      -6.6242      2.00000
     73      -6.5954      2.00000
     74      -6.5852      2.00000
     75      -6.4917      2.00000
     76      -6.4876      2.00000
     77      -6.3059      2.00000
     78      -6.3018      2.00000
     79      -6.2251      2.00000
     80      -6.2188      2.00000
     81      -6.0023      2.00000
     82      -5.9214      2.00000
     83      -5.7791      2.00000
     84      -5.7541      2.00000
     85      -5.6560      2.00000
     86      -5.5924      2.00000
     87      -5.5802      2.00000
     88      -5.5471      2.00000
     89      -5.5117      2.00000
     90      -5.4638      2.00000
     91      -5.4127      2.00000
     92      -5.3733      2.00000
     93      -5.2203      2.00000
     94      -5.2016      2.00000
     95      -5.1053      2.00000
     96      -5.0986      2.00000
     97      -4.8527      2.00000
     98      -4.8321      2.00000
     99      -4.7716      2.00000
    100      -4.7238      2.00000
    101      -4.6765      2.00000
    102      -4.6631      2.00000
    103      -4.6127      2.00000
    104      -4.5617      2.00000
    105      -4.5482      2.00000
    106      -4.5126      2.00000
    107      -4.4856      2.00000
    108      -4.4495      2.00000
    109      -4.2620      2.00000
    110      -4.2410      2.00000
    111      -4.2070      2.00000
    112      -4.2033      2.00000
    113      -4.1600      2.00000
    114      -4.0611      2.00000
    115      -4.0586      2.00000
    116      -4.0024      2.00000
    117      -3.4914      2.00000
    118      -3.2130      2.00000
    119      -3.0646      2.00000
    120      -2.9922      2.00000
    121      -2.6184      2.00000
    122      -2.6129      2.00000
    123      -2.5433      2.00000
    124      -2.5339      2.00000
    125      -2.4466      2.00000
    126      -2.4231      2.00000
    127      -2.4093      2.00000
    128      -2.3025      2.00000
    129      -2.3021      2.00000
    130      -2.2636      2.00000
    131      -2.2496      2.00000
    132      -2.1939      2.00000
    133      -2.1836      2.00000
    134      -2.1645      2.00000
    135      -2.1171      2.00000
    136      -2.1050      2.00000
    137      -2.0175      2.00000
    138      -2.0168      2.00000
    139      -1.9467      2.00000
    140      -1.9213      2.00000
    141      -1.8351      2.00000
    142      -1.8169      2.00000
    143      -1.7748      2.00000
    144      -1.7219      2.00000
    145      -1.4755      2.00000
    146      -1.4468      2.00000
    147      -1.2750      2.00000
    148      -1.2666      2.00000
    149      -1.1787      2.00000
    150      -1.1430      2.00000
    151      -1.0634      2.00000
    152      -1.0282      2.00001
    153      -1.0061      2.00005
    154      -0.8852      2.01505
    155      -0.8635      2.02871
    156      -0.8224      2.06426
    157       3.5486      0.00000
    158       3.5730      0.00000
    159       3.7212      0.00000
    160       3.7601      0.00000
    161       3.8018      0.00000
    162       3.8602      0.00000
    163       3.9232      0.00000
    164       3.9590      0.00000
    165       4.1967      0.00000
    166       4.2070      0.00000
    167       4.2894      0.00000
    168       4.3672      0.00000
    169       4.9110      0.00000
    170       5.3492      0.00000
    171       5.5841      0.00000
    172       5.7682      0.00000
    173       6.0291      0.00000
    174       6.1426      0.00000
    175       6.1578      0.00000
    176       6.3131      0.00000
    177       6.3363      0.00000
    178       6.4099      0.00000
    179       6.5712      0.00000
    180       6.7064      0.00000
    181       6.9486      0.00000
    182       6.9750      0.00000
    183       7.1237      0.00000
    184       7.1974      0.00000
    185       7.6627      0.00000
    186       7.6801      0.00000
    187       7.8107      0.00000
    188       7.9201      0.00000
    189       7.9337      0.00000
    190       8.0559      0.00000
    191       8.0890      0.00000
    192       8.1283      0.00000
    193       8.2221      0.00000
    194       8.2353      0.00000
    195       8.3882      0.00000
    196       8.5048      0.00000
    197       8.5420      0.00000
    198       8.6680      0.00000
    199       8.8133      0.00000
    200       8.8964      0.00000
    201       8.9049      0.00000
    202       9.0898      0.00000
    203       9.1819      0.00000
    204       9.2042      0.00000
    205       9.2569      0.00000
    206       9.4730      0.00000
    207       9.5565      0.00000
    208       9.6875      0.00000
    209       9.7504      0.00000
    210       9.8048      0.00000
    211       9.8860      0.00000
    212       9.9230      0.00000
    213       9.9908      0.00000
    214      10.0898      0.00000
    215      10.1231      0.00000
    216      10.2192      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9936      2.00000
      3     -21.9659      2.00000
      4     -21.9522      2.00000
      5     -21.8782      2.00000
      6     -21.8764      2.00000
      7     -21.8425      2.00000
      8     -21.8357      2.00000
      9     -21.8123      2.00000
     10     -21.8015      2.00000
     11     -21.7853      2.00000
     12     -21.7760      2.00000
     13     -20.0348      2.00000
     14     -20.0329      2.00000
     15     -20.0319      2.00000
     16     -20.0119      2.00000
     17     -19.7781      2.00000
     18     -19.7491      2.00000
     19     -19.6999      2.00000
     20     -19.6824      2.00000
     21     -19.6027      2.00000
     22     -19.6016      2.00000
     23     -19.5472      2.00000
     24     -19.5452      2.00000
     25     -19.5063      2.00000
     26     -19.5010      2.00000
     27     -19.4689      2.00000
     28     -19.4641      2.00000
     29     -14.4898      2.00000
     30     -14.4658      2.00000
     31     -14.4649      2.00000
     32     -14.4637      2.00000
     33      -9.8356      2.00000
     34      -9.8056      2.00000
     35      -9.7557      2.00000
     36      -9.7147      2.00000
     37      -9.6377      2.00000
     38      -9.6270      2.00000
     39      -9.5855      2.00000
     40      -9.5590      2.00000
     41      -9.3849      2.00000
     42      -9.2989      2.00000
     43      -9.2661      2.00000
     44      -9.2206      2.00000
     45      -8.7180      2.00000
     46      -8.7075      2.00000
     47      -8.5848      2.00000
     48      -8.5775      2.00000
     49      -8.4104      2.00000
     50      -8.3591      2.00000
     51      -8.3016      2.00000
     52      -8.2724      2.00000
     53      -8.2081      2.00000
     54      -8.1348      2.00000
     55      -8.1109      2.00000
     56      -7.9849      2.00000
     57      -7.5388      2.00000
     58      -7.5193      2.00000
     59      -7.4927      2.00000
     60      -7.4697      2.00000
     61      -7.3988      2.00000
     62      -7.3760      2.00000
     63      -7.3634      2.00000
     64      -7.3448      2.00000
     65      -7.0979      2.00000
     66      -7.0930      2.00000
     67      -7.0762      2.00000
     68      -7.0483      2.00000
     69      -6.7535      2.00000
     70      -6.6896      2.00000
     71      -6.6782      2.00000
     72      -6.6457      2.00000
     73      -6.5748      2.00000
     74      -6.5566      2.00000
     75      -6.4767      2.00000
     76      -6.4315      2.00000
     77      -6.3229      2.00000
     78      -6.3109      2.00000
     79      -6.2452      2.00000
     80      -6.2021      2.00000
     81      -5.9890      2.00000
     82      -5.9271      2.00000
     83      -5.8117      2.00000
     84      -5.7823      2.00000
     85      -5.6427      2.00000
     86      -5.6097      2.00000
     87      -5.5737      2.00000
     88      -5.5395      2.00000
     89      -5.5043      2.00000
     90      -5.4870      2.00000
     91      -5.4193      2.00000
     92      -5.3659      2.00000
     93      -5.2285      2.00000
     94      -5.1741      2.00000
     95      -5.1228      2.00000
     96      -5.1062      2.00000
     97      -4.8885      2.00000
     98      -4.8305      2.00000
     99      -4.7767      2.00000
    100      -4.7386      2.00000
    101      -4.6970      2.00000
    102      -4.6699      2.00000
    103      -4.6257      2.00000
    104      -4.6132      2.00000
    105      -4.5838      2.00000
    106      -4.5140      2.00000
    107      -4.4631      2.00000
    108      -4.4265      2.00000
    109      -4.2662      2.00000
    110      -4.2486      2.00000
    111      -4.2410      2.00000
    112      -4.2168      2.00000
    113      -4.1157      2.00000
    114      -4.0426      2.00000
    115      -4.0119      2.00000
    116      -3.8821      2.00000
    117      -3.3346      2.00000
    118      -3.1312      2.00000
    119      -2.9356      2.00000
    120      -2.8813      2.00000
    121      -2.8043      2.00000
    122      -2.7640      2.00000
    123      -2.6225      2.00000
    124      -2.5357      2.00000
    125      -2.4784      2.00000
    126      -2.4230      2.00000
    127      -2.3661      2.00000
    128      -2.3338      2.00000
    129      -2.2977      2.00000
    130      -2.2732      2.00000
    131      -2.2433      2.00000
    132      -2.2123      2.00000
    133      -2.1744      2.00000
    134      -2.1130      2.00000
    135      -2.0786      2.00000
    136      -2.0483      2.00000
    137      -2.0134      2.00000
    138      -1.9910      2.00000
    139      -1.9607      2.00000
    140      -1.9282      2.00000
    141      -1.8613      2.00000
    142      -1.8003      2.00000
    143      -1.7549      2.00000
    144      -1.7389      2.00000
    145      -1.4821      2.00000
    146      -1.4469      2.00000
    147      -1.3478      2.00000
    148      -1.2863      2.00000
    149      -1.2327      2.00000
    150      -1.1693      2.00000
    151      -1.1341      2.00000
    152      -1.1051      2.00000
    153      -0.9528      2.00093
    154      -0.8918      2.01206
    155      -0.8300      2.05827
    156      -0.7746      2.02714
    157       3.5957      0.00000
    158       3.6406      0.00000
    159       3.7017      0.00000
    160       3.7617      0.00000
    161       3.8257      0.00000
    162       3.8754      0.00000
    163       3.9050      0.00000
    164       3.9477      0.00000
    165       4.1305      0.00000
    166       4.2147      0.00000
    167       4.2623      0.00000
    168       4.3307      0.00000
    169       5.0683      0.00000
    170       5.4347      0.00000
    171       5.5022      0.00000
    172       5.7135      0.00000
    173       5.8469      0.00000
    174       5.9915      0.00000
    175       6.0463      0.00000
    176       6.1659      0.00000
    177       6.3457      0.00000
    178       6.3940      0.00000
    179       6.4590      0.00000
    180       6.6005      0.00000
    181       7.0557      0.00000
    182       7.1059      0.00000
    183       7.2679      0.00000
    184       7.3394      0.00000
    185       7.6630      0.00000
    186       7.7632      0.00000
    187       7.8519      0.00000
    188       7.9487      0.00000
    189       8.0364      0.00000
    190       8.0655      0.00000
    191       8.1423      0.00000
    192       8.2220      0.00000
    193       8.3392      0.00000
    194       8.3688      0.00000
    195       8.4259      0.00000
    196       8.4790      0.00000
    197       8.6123      0.00000
    198       8.6648      0.00000
    199       8.8256      0.00000
    200       8.9420      0.00000
    201       9.0573      0.00000
    202       9.1194      0.00000
    203       9.1674      0.00000
    204       9.2791      0.00000
    205       9.3069      0.00000
    206       9.4128      0.00000
    207       9.5126      0.00000
    208       9.5720      0.00000
    209       9.6639      0.00000
    210       9.7443      0.00000
    211       9.8163      0.00000
    212       9.8999      0.00000
    213       9.9884      0.00000
    214      10.0334      0.00000
    215      10.1091      0.00000
    216      10.1515      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0432      2.00000
      2     -22.0047      2.00000
      3     -21.9828      2.00000
      4     -21.9602      2.00000
      5     -21.8562      2.00000
      6     -21.8539      2.00000
      7     -21.8362      2.00000
      8     -21.8296      2.00000
      9     -21.8072      2.00000
     10     -21.7999      2.00000
     11     -21.7818      2.00000
     12     -21.7718      2.00000
     13     -20.0378      2.00000
     14     -20.0339      2.00000
     15     -20.0324      2.00000
     16     -20.0132      2.00000
     17     -19.8036      2.00000
     18     -19.7601      2.00000
     19     -19.7128      2.00000
     20     -19.6907      2.00000
     21     -19.5784      2.00000
     22     -19.5607      2.00000
     23     -19.5502      2.00000
     24     -19.5420      2.00000
     25     -19.5154      2.00000
     26     -19.4891      2.00000
     27     -19.4734      2.00000
     28     -19.4720      2.00000
     29     -14.4901      2.00000
     30     -14.4669      2.00000
     31     -14.4650      2.00000
     32     -14.4629      2.00000
     33      -9.9212      2.00000
     34      -9.8913      2.00000
     35      -9.8388      2.00000
     36      -9.8102      2.00000
     37      -9.7191      2.00000
     38      -9.6565      2.00000
     39      -9.6426      2.00000
     40      -9.6175      2.00000
     41      -9.2391      2.00000
     42      -9.1815      2.00000
     43      -9.0574      2.00000
     44      -9.0245      2.00000
     45      -8.6129      2.00000
     46      -8.6036      2.00000
     47      -8.5891      2.00000
     48      -8.5790      2.00000
     49      -8.4768      2.00000
     50      -8.4170      2.00000
     51      -8.2985      2.00000
     52      -8.2561      2.00000
     53      -8.2383      2.00000
     54      -8.1888      2.00000
     55      -8.1107      2.00000
     56      -7.9641      2.00000
     57      -7.5911      2.00000
     58      -7.5274      2.00000
     59      -7.4518      2.00000
     60      -7.4186      2.00000
     61      -7.4180      2.00000
     62      -7.3913      2.00000
     63      -7.3873      2.00000
     64      -7.3550      2.00000
     65      -7.1432      2.00000
     66      -7.1305      2.00000
     67      -7.0812      2.00000
     68      -7.0581      2.00000
     69      -6.7863      2.00000
     70      -6.7312      2.00000
     71      -6.6858      2.00000
     72      -6.6368      2.00000
     73      -6.5896      2.00000
     74      -6.5637      2.00000
     75      -6.4234      2.00000
     76      -6.3963      2.00000
     77      -6.3059      2.00000
     78      -6.2471      2.00000
     79      -6.2129      2.00000
     80      -6.1390      2.00000
     81      -5.9832      2.00000
     82      -5.8490      2.00000
     83      -5.8427      2.00000
     84      -5.7294      2.00000
     85      -5.6948      2.00000
     86      -5.6184      2.00000
     87      -5.5842      2.00000
     88      -5.5579      2.00000
     89      -5.5086      2.00000
     90      -5.4922      2.00000
     91      -5.4304      2.00000
     92      -5.4193      2.00000
     93      -5.1996      2.00000
     94      -5.1658      2.00000
     95      -5.1507      2.00000
     96      -5.0795      2.00000
     97      -4.8654      2.00000
     98      -4.8117      2.00000
     99      -4.7867      2.00000
    100      -4.6906      2.00000
    101      -4.6796      2.00000
    102      -4.6267      2.00000
    103      -4.6252      2.00000
    104      -4.5689      2.00000
    105      -4.5653      2.00000
    106      -4.5118      2.00000
    107      -4.4952      2.00000
    108      -4.4378      2.00000
    109      -4.2508      2.00000
    110      -4.2294      2.00000
    111      -4.1602      2.00000
    112      -4.1445      2.00000
    113      -4.1050      2.00000
    114      -4.0455      2.00000
    115      -4.0243      2.00000
    116      -3.9789      2.00000
    117      -3.6306      2.00000
    118      -3.2886      2.00000
    119      -3.2718      2.00000
    120      -3.1070      2.00000
    121      -2.6446      2.00000
    122      -2.6421      2.00000
    123      -2.5921      2.00000
    124      -2.5398      2.00000
    125      -2.4782      2.00000
    126      -2.4319      2.00000
    127      -2.3994      2.00000
    128      -2.3959      2.00000
    129      -2.3097      2.00000
    130      -2.2700      2.00000
    131      -2.2414      2.00000
    132      -2.2007      2.00000
    133      -2.1934      2.00000
    134      -2.1643      2.00000
    135      -2.1446      2.00000
    136      -2.1197      2.00000
    137      -2.0771      2.00000
    138      -2.0135      2.00000
    139      -1.9758      2.00000
    140      -1.8600      2.00000
    141      -1.8555      2.00000
    142      -1.7257      2.00000
    143      -1.6653      2.00000
    144      -1.6593      2.00000
    145      -1.3637      2.00000
    146      -1.2934      2.00000
    147      -1.2841      2.00000
    148      -1.2698      2.00000
    149      -1.1879      2.00000
    150      -1.1788      2.00000
    151      -1.0909      2.00000
    152      -1.0399      2.00001
    153      -0.9912      2.00012
    154      -0.9053      2.00738
    155      -0.8506      2.03948
    156      -0.8215      2.06487
    157       3.6026      0.00000
    158       3.6732      0.00000
    159       3.7485      0.00000
    160       3.8153      0.00000
    161       3.8477      0.00000
    162       3.8714      0.00000
    163       3.9510      0.00000
    164       3.9862      0.00000
    165       4.0916      0.00000
    166       4.1525      0.00000
    167       4.2193      0.00000
    168       4.3333      0.00000
    169       4.8233      0.00000
    170       5.2868      0.00000
    171       5.2956      0.00000
    172       5.6476      0.00000
    173       6.0269      0.00000
    174       6.0928      0.00000
    175       6.2618      0.00000
    176       6.3014      0.00000
    177       6.5859      0.00000
    178       6.6017      0.00000
    179       6.7450      0.00000
    180       6.8550      0.00000
    181       6.9320      0.00000
    182       7.0515      0.00000
    183       7.1398      0.00000
    184       7.2959      0.00000
    185       7.4419      0.00000
    186       7.5820      0.00000
    187       7.6218      0.00000
    188       7.8724      0.00000
    189       7.9650      0.00000
    190       7.9951      0.00000
    191       8.1627      0.00000
    192       8.1990      0.00000
    193       8.3416      0.00000
    194       8.4229      0.00000
    195       8.4645      0.00000
    196       8.5261      0.00000
    197       8.6295      0.00000
    198       8.7015      0.00000
    199       8.7886      0.00000
    200       8.9043      0.00000
    201       9.0031      0.00000
    202       9.1245      0.00000
    203       9.1645      0.00000
    204       9.2308      0.00000
    205       9.2471      0.00000
    206       9.2962      0.00000
    207       9.3235      0.00000
    208       9.5396      0.00000
    209       9.6535      0.00000
    210       9.7190      0.00000
    211       9.9660      0.00000
    212      10.0216      0.00000
    213      10.0681      0.00000
    214      10.0995      0.00000
    215      10.1432      0.00000
    216      10.1613      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0169      2.00000
      2     -21.9937      2.00000
      3     -21.9658      2.00000
      4     -21.9524      2.00000
      5     -21.8785      2.00000
      6     -21.8758      2.00000
      7     -21.8429      2.00000
      8     -21.8355      2.00000
      9     -21.8123      2.00000
     10     -21.8015      2.00000
     11     -21.7854      2.00000
     12     -21.7759      2.00000
     13     -20.0349      2.00000
     14     -20.0326      2.00000
     15     -20.0319      2.00000
     16     -20.0119      2.00000
     17     -19.7780      2.00000
     18     -19.7493      2.00000
     19     -19.6997      2.00000
     20     -19.6826      2.00000
     21     -19.6027      2.00000
     22     -19.6014      2.00000
     23     -19.5473      2.00000
     24     -19.5452      2.00000
     25     -19.5063      2.00000
     26     -19.5010      2.00000
     27     -19.4689      2.00000
     28     -19.4641      2.00000
     29     -14.4898      2.00000
     30     -14.4657      2.00000
     31     -14.4649      2.00000
     32     -14.4636      2.00000
     33      -9.8355      2.00000
     34      -9.8057      2.00000
     35      -9.7557      2.00000
     36      -9.7145      2.00000
     37      -9.6382      2.00000
     38      -9.6269      2.00000
     39      -9.5856      2.00000
     40      -9.5588      2.00000
     41      -9.3849      2.00000
     42      -9.2989      2.00000
     43      -9.2661      2.00000
     44      -9.2204      2.00000
     45      -8.7190      2.00000
     46      -8.7064      2.00000
     47      -8.5859      2.00000
     48      -8.5764      2.00000
     49      -8.4106      2.00000
     50      -8.3588      2.00000
     51      -8.3017      2.00000
     52      -8.2730      2.00000
     53      -8.2095      2.00000
     54      -8.1344      2.00000
     55      -8.1079      2.00000
     56      -7.9868      2.00000
     57      -7.5385      2.00000
     58      -7.5193      2.00000
     59      -7.4929      2.00000
     60      -7.4697      2.00000
     61      -7.3986      2.00000
     62      -7.3761      2.00000
     63      -7.3633      2.00000
     64      -7.3450      2.00000
     65      -7.0979      2.00000
     66      -7.0909      2.00000
     67      -7.0789      2.00000
     68      -7.0476      2.00000
     69      -6.7531      2.00000
     70      -6.6910      2.00000
     71      -6.6780      2.00000
     72      -6.6450      2.00000
     73      -6.5749      2.00000
     74      -6.5557      2.00000
     75      -6.4782      2.00000
     76      -6.4313      2.00000
     77      -6.3232      2.00000
     78      -6.3094      2.00000
     79      -6.2465      2.00000
     80      -6.2017      2.00000
     81      -5.9886      2.00000
     82      -5.9272      2.00000
     83      -5.8134      2.00000
     84      -5.7803      2.00000
     85      -5.6446      2.00000
     86      -5.6088      2.00000
     87      -5.5739      2.00000
     88      -5.5399      2.00000
     89      -5.5054      2.00000
     90      -5.4853      2.00000
     91      -5.4186      2.00000
     92      -5.3666      2.00000
     93      -5.2296      2.00000
     94      -5.1655      2.00000
     95      -5.1241      2.00000
     96      -5.1102      2.00000
     97      -4.8907      2.00000
     98      -4.8301      2.00000
     99      -4.7763      2.00000
    100      -4.7394      2.00000
    101      -4.6969      2.00000
    102      -4.6695      2.00000
    103      -4.6254      2.00000
    104      -4.6132      2.00000
    105      -4.5838      2.00000
    106      -4.5143      2.00000
    107      -4.4630      2.00000
    108      -4.4265      2.00000
    109      -4.2662      2.00000
    110      -4.2485      2.00000
    111      -4.2414      2.00000
    112      -4.2168      2.00000
    113      -4.1167      2.00000
    114      -4.0414      2.00000
    115      -4.0115      2.00000
    116      -3.8820      2.00000
    117      -3.3349      2.00000
    118      -3.1312      2.00000
    119      -2.9355      2.00000
    120      -2.8810      2.00000
    121      -2.8045      2.00000
    122      -2.7639      2.00000
    123      -2.6222      2.00000
    124      -2.5358      2.00000
    125      -2.4783      2.00000
    126      -2.4232      2.00000
    127      -2.3660      2.00000
    128      -2.3338      2.00000
    129      -2.2976      2.00000
    130      -2.2731      2.00000
    131      -2.2433      2.00000
    132      -2.2124      2.00000
    133      -2.1746      2.00000
    134      -2.1130      2.00000
    135      -2.0782      2.00000
    136      -2.0489      2.00000
    137      -2.0134      2.00000
    138      -1.9911      2.00000
    139      -1.9611      2.00000
    140      -1.9284      2.00000
    141      -1.8613      2.00000
    142      -1.7999      2.00000
    143      -1.7551      2.00000
    144      -1.7386      2.00000
    145      -1.4811      2.00000
    146      -1.4479      2.00000
    147      -1.3467      2.00000
    148      -1.2883      2.00000
    149      -1.2334      2.00000
    150      -1.1676      2.00000
    151      -1.1338      2.00000
    152      -1.1040      2.00000
    153      -0.9557      2.00081
    154      -0.8902      2.01273
    155      -0.8304      2.05787
    156      -0.7743      2.02596
    157       3.5956      0.00000
    158       3.6408      0.00000
    159       3.7016      0.00000
    160       3.7616      0.00000
    161       3.8258      0.00000
    162       3.8758      0.00000
    163       3.9048      0.00000
    164       3.9477      0.00000
    165       4.1304      0.00000
    166       4.2148      0.00000
    167       4.2621      0.00000
    168       4.3307      0.00000
    169       5.0679      0.00000
    170       5.4348      0.00000
    171       5.5041      0.00000
    172       5.7116      0.00000
    173       5.8474      0.00000
    174       5.9911      0.00000
    175       6.0469      0.00000
    176       6.1644      0.00000
    177       6.3430      0.00000
    178       6.3959      0.00000
    179       6.4577      0.00000
    180       6.6043      0.00000
    181       7.0577      0.00000
    182       7.1059      0.00000
    183       7.2662      0.00000
    184       7.3389      0.00000
    185       7.6649      0.00000
    186       7.7584      0.00000
    187       7.8519      0.00000
    188       7.9496      0.00000
    189       8.0376      0.00000
    190       8.0688      0.00000
    191       8.1425      0.00000
    192       8.2200      0.00000
    193       8.3395      0.00000
    194       8.3673      0.00000
    195       8.4260      0.00000
    196       8.4777      0.00000
    197       8.6133      0.00000
    198       8.6655      0.00000
    199       8.8271      0.00000
    200       8.9439      0.00000
    201       9.0522      0.00000
    202       9.1155      0.00000
    203       9.1741      0.00000
    204       9.2777      0.00000
    205       9.3025      0.00000
    206       9.4158      0.00000
    207       9.5120      0.00000
    208       9.5714      0.00000
    209       9.6636      0.00000
    210       9.7461      0.00000
    211       9.8156      0.00000
    212       9.9010      0.00000
    213       9.9872      0.00000
    214      10.0344      0.00000
    215      10.1099      0.00000
    216      10.1512      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0388      2.00000
      2     -22.0116      2.00000
      3     -21.9327      2.00000
      4     -21.9308      2.00000
      5     -21.9007      2.00000
      6     -21.8938      2.00000
      7     -21.8297      2.00000
      8     -21.8239      2.00000
      9     -21.8069      2.00000
     10     -21.7994      2.00000
     11     -21.7891      2.00000
     12     -21.7742      2.00000
     13     -20.0355      2.00000
     14     -20.0328      2.00000
     15     -20.0318      2.00000
     16     -20.0120      2.00000
     17     -19.8129      2.00000
     18     -19.7780      2.00000
     19     -19.6554      2.00000
     20     -19.6462      2.00000
     21     -19.6375      2.00000
     22     -19.6327      2.00000
     23     -19.5345      2.00000
     24     -19.5311      2.00000
     25     -19.4989      2.00000
     26     -19.4783      2.00000
     27     -19.4733      2.00000
     28     -19.4713      2.00000
     29     -14.4901      2.00000
     30     -14.4668      2.00000
     31     -14.4649      2.00000
     32     -14.4629      2.00000
     33      -9.8453      2.00000
     34      -9.7944      2.00000
     35      -9.7740      2.00000
     36      -9.7061      2.00000
     37      -9.6743      2.00000
     38      -9.6382      2.00000
     39      -9.5734      2.00000
     40      -9.5264      2.00000
     41      -9.4221      2.00000
     42      -9.2924      2.00000
     43      -9.2449      2.00000
     44      -9.2044      2.00000
     45      -8.7078      2.00000
     46      -8.6975      2.00000
     47      -8.5791      2.00000
     48      -8.5755      2.00000
     49      -8.4445      2.00000
     50      -8.4280      2.00000
     51      -8.2637      2.00000
     52      -8.2546      2.00000
     53      -8.2070      2.00000
     54      -8.1817      2.00000
     55      -8.0538      2.00000
     56      -7.9366      2.00000
     57      -7.5540      2.00000
     58      -7.5180      2.00000
     59      -7.4890      2.00000
     60      -7.4619      2.00000
     61      -7.4232      2.00000
     62      -7.3791      2.00000
     63      -7.3591      2.00000
     64      -7.3426      2.00000
     65      -7.1029      2.00000
     66      -7.1000      2.00000
     67      -7.0734      2.00000
     68      -7.0389      2.00000
     69      -6.7334      2.00000
     70      -6.6762      2.00000
     71      -6.6707      2.00000
     72      -6.6228      2.00000
     73      -6.5958      2.00000
     74      -6.5843      2.00000
     75      -6.4918      2.00000
     76      -6.4879      2.00000
     77      -6.3059      2.00000
     78      -6.3015      2.00000
     79      -6.2252      2.00000
     80      -6.2187      2.00000
     81      -6.0030      2.00000
     82      -5.9212      2.00000
     83      -5.7791      2.00000
     84      -5.7540      2.00000
     85      -5.6563      2.00000
     86      -5.5938      2.00000
     87      -5.5807      2.00000
     88      -5.5471      2.00000
     89      -5.5117      2.00000
     90      -5.4613      2.00000
     91      -5.4120      2.00000
     92      -5.3741      2.00000
     93      -5.2201      2.00000
     94      -5.2005      2.00000
     95      -5.1074      2.00000
     96      -5.0986      2.00000
     97      -4.8524      2.00000
     98      -4.8315      2.00000
     99      -4.7719      2.00000
    100      -4.7236      2.00000
    101      -4.6771      2.00000
    102      -4.6630      2.00000
    103      -4.6127      2.00000
    104      -4.5617      2.00000
    105      -4.5482      2.00000
    106      -4.5126      2.00000
    107      -4.4855      2.00000
    108      -4.4496      2.00000
    109      -4.2619      2.00000
    110      -4.2412      2.00000
    111      -4.2067      2.00000
    112      -4.2029      2.00000
    113      -4.1608      2.00000
    114      -4.0608      2.00000
    115      -4.0586      2.00000
    116      -4.0027      2.00000
    117      -3.4918      2.00000
    118      -3.2128      2.00000
    119      -3.0644      2.00000
    120      -2.9918      2.00000
    121      -2.6186      2.00000
    122      -2.6130      2.00000
    123      -2.5434      2.00000
    124      -2.5336      2.00000
    125      -2.4467      2.00000
    126      -2.4229      2.00000
    127      -2.4093      2.00000
    128      -2.3028      2.00000
    129      -2.3017      2.00000
    130      -2.2637      2.00000
    131      -2.2497      2.00000
    132      -2.1938      2.00000
    133      -2.1837      2.00000
    134      -2.1645      2.00000
    135      -2.1172      2.00000
    136      -2.1050      2.00000
    137      -2.0174      2.00000
    138      -2.0168      2.00000
    139      -1.9463      2.00000
    140      -1.9215      2.00000
    141      -1.8356      2.00000
    142      -1.8170      2.00000
    143      -1.7743      2.00000
    144      -1.7219      2.00000
    145      -1.4760      2.00000
    146      -1.4464      2.00000
    147      -1.2739      2.00000
    148      -1.2670      2.00000
    149      -1.1776      2.00000
    150      -1.1449      2.00000
    151      -1.0642      2.00000
    152      -1.0277      2.00001
    153      -1.0056      2.00005
    154      -0.8850      2.01513
    155      -0.8638      2.02854
    156      -0.8223      2.06432
    157       3.5485      0.00000
    158       3.5732      0.00000
    159       3.7212      0.00000
    160       3.7602      0.00000
    161       3.8018      0.00000
    162       3.8602      0.00000
    163       3.9229      0.00000
    164       3.9592      0.00000
    165       4.1969      0.00000
    166       4.2069      0.00000
    167       4.2893      0.00000
    168       4.3673      0.00000
    169       4.9110      0.00000
    170       5.3499      0.00000
    171       5.5839      0.00000
    172       5.7671      0.00000
    173       6.0287      0.00000
    174       6.1445      0.00000
    175       6.1561      0.00000
    176       6.3156      0.00000
    177       6.3354      0.00000
    178       6.4108      0.00000
    179       6.5689      0.00000
    180       6.7060      0.00000
    181       6.9487      0.00000
    182       6.9769      0.00000
    183       7.1238      0.00000
    184       7.1963      0.00000
    185       7.6621      0.00000
    186       7.6799      0.00000
    187       7.8112      0.00000
    188       7.9220      0.00000
    189       7.9326      0.00000
    190       8.0554      0.00000
    191       8.0901      0.00000
    192       8.1281      0.00000
    193       8.2165      0.00000
    194       8.2383      0.00000
    195       8.3911      0.00000
    196       8.5033      0.00000
    197       8.5403      0.00000
    198       8.6668      0.00000
    199       8.8167      0.00000
    200       8.8997      0.00000
    201       8.9043      0.00000
    202       9.0853      0.00000
    203       9.1831      0.00000
    204       9.2084      0.00000
    205       9.2538      0.00000
    206       9.4729      0.00000
    207       9.5558      0.00000
    208       9.6842      0.00000
    209       9.7504      0.00000
    210       9.8061      0.00000
    211       9.8867      0.00000
    212       9.9234      0.00000
    213       9.9930      0.00000
    214      10.0886      0.00000
    215      10.1257      0.00000
    216      10.2183      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0169      2.00000
      2     -21.9937      2.00000
      3     -21.9657      2.00000
      4     -21.9524      2.00000
      5     -21.8780      2.00000
      6     -21.8764      2.00000
      7     -21.8427      2.00000
      8     -21.8357      2.00000
      9     -21.8123      2.00000
     10     -21.8015      2.00000
     11     -21.7854      2.00000
     12     -21.7760      2.00000
     13     -20.0346      2.00000
     14     -20.0328      2.00000
     15     -20.0321      2.00000
     16     -20.0119      2.00000
     17     -19.7780      2.00000
     18     -19.7493      2.00000
     19     -19.6997      2.00000
     20     -19.6827      2.00000
     21     -19.6026      2.00000
     22     -19.6015      2.00000
     23     -19.5473      2.00000
     24     -19.5452      2.00000
     25     -19.5063      2.00000
     26     -19.5010      2.00000
     27     -19.4689      2.00000
     28     -19.4641      2.00000
     29     -14.4898      2.00000
     30     -14.4658      2.00000
     31     -14.4649      2.00000
     32     -14.4637      2.00000
     33      -9.8355      2.00000
     34      -9.8052      2.00000
     35      -9.7558      2.00000
     36      -9.7155      2.00000
     37      -9.6379      2.00000
     38      -9.6266      2.00000
     39      -9.5852      2.00000
     40      -9.5591      2.00000
     41      -9.3847      2.00000
     42      -9.2989      2.00000
     43      -9.2660      2.00000
     44      -9.2207      2.00000
     45      -8.7191      2.00000
     46      -8.7064      2.00000
     47      -8.5859      2.00000
     48      -8.5763      2.00000
     49      -8.4115      2.00000
     50      -8.3568      2.00000
     51      -8.3003      2.00000
     52      -8.2761      2.00000
     53      -8.2103      2.00000
     54      -8.1292      2.00000
     55      -8.1121      2.00000
     56      -7.9864      2.00000
     57      -7.5384      2.00000
     58      -7.5193      2.00000
     59      -7.4926      2.00000
     60      -7.4698      2.00000
     61      -7.3991      2.00000
     62      -7.3759      2.00000
     63      -7.3634      2.00000
     64      -7.3449      2.00000
     65      -7.0997      2.00000
     66      -7.0910      2.00000
     67      -7.0761      2.00000
     68      -7.0485      2.00000
     69      -6.7538      2.00000
     70      -6.6906      2.00000
     71      -6.6779      2.00000
     72      -6.6450      2.00000
     73      -6.5754      2.00000
     74      -6.5547      2.00000
     75      -6.4769      2.00000
     76      -6.4326      2.00000
     77      -6.3233      2.00000
     78      -6.3093      2.00000
     79      -6.2465      2.00000
     80      -6.2020      2.00000
     81      -5.9897      2.00000
     82      -5.9270      2.00000
     83      -5.8124      2.00000
     84      -5.7795      2.00000
     85      -5.6442      2.00000
     86      -5.6106      2.00000
     87      -5.5748      2.00000
     88      -5.5395      2.00000
     89      -5.5039      2.00000
     90      -5.4863      2.00000
     91      -5.4195      2.00000
     92      -5.3656      2.00000
     93      -5.2263      2.00000
     94      -5.1696      2.00000
     95      -5.1259      2.00000
     96      -5.1074      2.00000
     97      -4.8900      2.00000
     98      -4.8300      2.00000
     99      -4.7772      2.00000
    100      -4.7392      2.00000
    101      -4.6970      2.00000
    102      -4.6696      2.00000
    103      -4.6254      2.00000
    104      -4.6132      2.00000
    105      -4.5839      2.00000
    106      -4.5140      2.00000
    107      -4.4630      2.00000
    108      -4.4266      2.00000
    109      -4.2661      2.00000
    110      -4.2484      2.00000
    111      -4.2417      2.00000
    112      -4.2168      2.00000
    113      -4.1168      2.00000
    114      -4.0411      2.00000
    115      -4.0116      2.00000
    116      -3.8821      2.00000
    117      -3.3350      2.00000
    118      -3.1311      2.00000
    119      -2.9354      2.00000
    120      -2.8809      2.00000
    121      -2.8045      2.00000
    122      -2.7639      2.00000
    123      -2.6226      2.00000
    124      -2.5354      2.00000
    125      -2.4783      2.00000
    126      -2.4231      2.00000
    127      -2.3659      2.00000
    128      -2.3338      2.00000
    129      -2.2978      2.00000
    130      -2.2732      2.00000
    131      -2.2435      2.00000
    132      -2.2123      2.00000
    133      -2.1745      2.00000
    134      -2.1130      2.00000
    135      -2.0785      2.00000
    136      -2.0483      2.00000
    137      -2.0132      2.00000
    138      -1.9910      2.00000
    139      -1.9611      2.00000
    140      -1.9288      2.00000
    141      -1.8615      2.00000
    142      -1.8002      2.00000
    143      -1.7545      2.00000
    144      -1.7388      2.00000
    145      -1.4818      2.00000
    146      -1.4472      2.00000
    147      -1.3466      2.00000
    148      -1.2881      2.00000
    149      -1.2334      2.00000
    150      -1.1691      2.00000
    151      -1.1324      2.00000
    152      -1.1038      2.00000
    153      -0.9557      2.00080
    154      -0.8910      2.01240
    155      -0.8302      2.05806
    156      -0.7740      2.02515
    157       3.5956      0.00000
    158       3.6407      0.00000
    159       3.7018      0.00000
    160       3.7617      0.00000
    161       3.8257      0.00000
    162       3.8753      0.00000
    163       3.9050      0.00000
    164       3.9479      0.00000
    165       4.1306      0.00000
    166       4.2145      0.00000
    167       4.2621      0.00000
    168       4.3309      0.00000
    169       5.0684      0.00000
    170       5.4343      0.00000
    171       5.5027      0.00000
    172       5.7134      0.00000
    173       5.8464      0.00000
    174       5.9894      0.00000
    175       6.0477      0.00000
    176       6.1662      0.00000
    177       6.3460      0.00000
    178       6.3940      0.00000
    179       6.4609      0.00000
    180       6.5995      0.00000
    181       7.0542      0.00000
    182       7.1072      0.00000
    183       7.2677      0.00000
    184       7.3401      0.00000
    185       7.6627      0.00000
    186       7.7607      0.00000
    187       7.8504      0.00000
    188       7.9507      0.00000
    189       8.0374      0.00000
    190       8.0703      0.00000
    191       8.1405      0.00000
    192       8.2200      0.00000
    193       8.3359      0.00000
    194       8.3687      0.00000
    195       8.4291      0.00000
    196       8.4783      0.00000
    197       8.6124      0.00000
    198       8.6636      0.00000
    199       8.8284      0.00000
    200       8.9490      0.00000
    201       9.0537      0.00000
    202       9.1142      0.00000
    203       9.1684      0.00000
    204       9.2723      0.00000
    205       9.3062      0.00000
    206       9.4130      0.00000
    207       9.5149      0.00000
    208       9.5759      0.00000
    209       9.6634      0.00000
    210       9.7487      0.00000
    211       9.8145      0.00000
    212       9.8991      0.00000
    213       9.9854      0.00000
    214      10.0339      0.00000
    215      10.1081      0.00000
    216      10.1532      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0170      2.00000
      2     -21.9935      2.00000
      3     -21.9660      2.00000
      4     -21.9522      2.00000
      5     -21.8784      2.00000
      6     -21.8761      2.00000
      7     -21.8429      2.00000
      8     -21.8354      2.00000
      9     -21.8123      2.00000
     10     -21.8015      2.00000
     11     -21.7854      2.00000
     12     -21.7760      2.00000
     13     -20.0346      2.00000
     14     -20.0330      2.00000
     15     -20.0319      2.00000
     16     -20.0118      2.00000
     17     -19.7781      2.00000
     18     -19.7491      2.00000
     19     -19.6999      2.00000
     20     -19.6824      2.00000
     21     -19.6027      2.00000
     22     -19.6016      2.00000
     23     -19.5474      2.00000
     24     -19.5450      2.00000
     25     -19.5063      2.00000
     26     -19.5010      2.00000
     27     -19.4689      2.00000
     28     -19.4641      2.00000
     29     -14.4898      2.00000
     30     -14.4658      2.00000
     31     -14.4649      2.00000
     32     -14.4637      2.00000
     33      -9.8355      2.00000
     34      -9.8055      2.00000
     35      -9.7555      2.00000
     36      -9.7156      2.00000
     37      -9.6381      2.00000
     38      -9.6265      2.00000
     39      -9.5851      2.00000
     40      -9.5591      2.00000
     41      -9.3849      2.00000
     42      -9.2984      2.00000
     43      -9.2664      2.00000
     44      -9.2207      2.00000
     45      -8.7179      2.00000
     46      -8.7076      2.00000
     47      -8.5847      2.00000
     48      -8.5777      2.00000
     49      -8.4099      2.00000
     50      -8.3599      2.00000
     51      -8.2992      2.00000
     52      -8.2759      2.00000
     53      -8.2051      2.00000
     54      -8.1351      2.00000
     55      -8.1127      2.00000
     56      -7.9843      2.00000
     57      -7.5386      2.00000
     58      -7.5195      2.00000
     59      -7.4929      2.00000
     60      -7.4695      2.00000
     61      -7.3988      2.00000
     62      -7.3758      2.00000
     63      -7.3634      2.00000
     64      -7.3451      2.00000
     65      -7.0984      2.00000
     66      -7.0916      2.00000
     67      -7.0764      2.00000
     68      -7.0490      2.00000
     69      -6.7540      2.00000
     70      -6.6887      2.00000
     71      -6.6784      2.00000
     72      -6.6457      2.00000
     73      -6.5753      2.00000
     74      -6.5563      2.00000
     75      -6.4773      2.00000
     76      -6.4301      2.00000
     77      -6.3233      2.00000
     78      -6.3105      2.00000
     79      -6.2456      2.00000
     80      -6.2020      2.00000
     81      -5.9888      2.00000
     82      -5.9273      2.00000
     83      -5.8126      2.00000
     84      -5.7821      2.00000
     85      -5.6434      2.00000
     86      -5.6101      2.00000
     87      -5.5743      2.00000
     88      -5.5398      2.00000
     89      -5.5035      2.00000
     90      -5.4850      2.00000
     91      -5.4174      2.00000
     92      -5.3662      2.00000
     93      -5.2337      2.00000
     94      -5.1698      2.00000
     95      -5.1217      2.00000
     96      -5.1086      2.00000
     97      -4.8885      2.00000
     98      -4.8304      2.00000
     99      -4.7766      2.00000
    100      -4.7387      2.00000
    101      -4.6968      2.00000
    102      -4.6699      2.00000
    103      -4.6256      2.00000
    104      -4.6132      2.00000
    105      -4.5838      2.00000
    106      -4.5141      2.00000
    107      -4.4631      2.00000
    108      -4.4265      2.00000
    109      -4.2661      2.00000
    110      -4.2484      2.00000
    111      -4.2412      2.00000
    112      -4.2169      2.00000
    113      -4.1157      2.00000
    114      -4.0418      2.00000
    115      -4.0126      2.00000
    116      -3.8822      2.00000
    117      -3.3350      2.00000
    118      -3.1308      2.00000
    119      -2.9357      2.00000
    120      -2.8809      2.00000
    121      -2.8044      2.00000
    122      -2.7640      2.00000
    123      -2.6224      2.00000
    124      -2.5359      2.00000
    125      -2.4783      2.00000
    126      -2.4233      2.00000
    127      -2.3657      2.00000
    128      -2.3338      2.00000
    129      -2.2977      2.00000
    130      -2.2734      2.00000
    131      -2.2435      2.00000
    132      -2.2125      2.00000
    133      -2.1746      2.00000
    134      -2.1128      2.00000
    135      -2.0780      2.00000
    136      -2.0485      2.00000
    137      -2.0133      2.00000
    138      -1.9910      2.00000
    139      -1.9610      2.00000
    140      -1.9283      2.00000
    141      -1.8614      2.00000
    142      -1.8003      2.00000
    143      -1.7548      2.00000
    144      -1.7387      2.00000
    145      -1.4821      2.00000
    146      -1.4470      2.00000
    147      -1.3477      2.00000
    148      -1.2868      2.00000
    149      -1.2331      2.00000
    150      -1.1690      2.00000
    151      -1.1325      2.00000
    152      -1.1050      2.00000
    153      -0.9544      2.00086
    154      -0.8920      2.01198
    155      -0.8292      2.05890
    156      -0.7747      2.02728
    157       3.5955      0.00000
    158       3.6409      0.00000
    159       3.7015      0.00000
    160       3.7617      0.00000
    161       3.8258      0.00000
    162       3.8757      0.00000
    163       3.9048      0.00000
    164       3.9478      0.00000
    165       4.1306      0.00000
    166       4.2146      0.00000
    167       4.2619      0.00000
    168       4.3309      0.00000
    169       5.0678      0.00000
    170       5.4351      0.00000
    171       5.5040      0.00000
    172       5.7128      0.00000
    173       5.8466      0.00000
    174       5.9917      0.00000
    175       6.0452      0.00000
    176       6.1627      0.00000
    177       6.3440      0.00000
    178       6.3968      0.00000
    179       6.4603      0.00000
    180       6.6026      0.00000
    181       7.0560      0.00000
    182       7.1065      0.00000
    183       7.2662      0.00000
    184       7.3395      0.00000
    185       7.6609      0.00000
    186       7.7625      0.00000
    187       7.8513      0.00000
    188       7.9494      0.00000
    189       8.0368      0.00000
    190       8.0688      0.00000
    191       8.1420      0.00000
    192       8.2247      0.00000
    193       8.3370      0.00000
    194       8.3689      0.00000
    195       8.4242      0.00000
    196       8.4805      0.00000
    197       8.6101      0.00000
    198       8.6647      0.00000
    199       8.8273      0.00000
    200       8.9431      0.00000
    201       9.0569      0.00000
    202       9.1150      0.00000
    203       9.1693      0.00000
    204       9.2760      0.00000
    205       9.3070      0.00000
    206       9.4145      0.00000
    207       9.5109      0.00000
    208       9.5744      0.00000
    209       9.6616      0.00000
    210       9.7470      0.00000
    211       9.8156      0.00000
    212       9.8995      0.00000
    213       9.9865      0.00000
    214      10.0369      0.00000
    215      10.1089      0.00000
    216      10.1524      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.489   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.098  -0.029  -0.126
 -0.046   0.059   0.022  11.489   0.040  -0.029 -13.916  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.132
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.655
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.624   0.083   0.000   0.707
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.622   0.086   0.000   0.707
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.755   0.000   3.971
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.652   0.000   3.884
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.951 131.270  39.663 249.884

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.77
    STRESS:  cpu time    7.54: real time    7.55
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3836.13521 -2963.85731 -3819.04765    -0.38107    -0.55897    -0.65739
  Hartree  3196.18798  3661.41633  3274.98572    -0.16288    -0.28730    -0.50934
  E(xc)   -1437.41566 -1435.01470 -1436.89238    -0.00020    -0.00018    -0.00079
  Local   -3193.69368 -4501.31181 -3309.41707     0.48023     0.76810     1.11886
  n-local  -948.41729  -979.50156  -965.31756     0.00325     0.00419    -0.03025
  augment   313.70147   319.29776   317.86828     0.00102     0.00161     0.00433
  Kinetic  5261.36224  5254.15825  5293.50655     0.02109     0.05224     0.16156
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.78360     0.38069     0.87963    -0.03856    -0.02030     0.08697
  in kB       1.64297     0.79819     1.84432    -0.08084    -0.04256     0.18236
  external pressure =        1.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.884E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   0.130E-02 0.485E-03 -.105E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.266E-03 0.306E-03 0.693E-03
   0.100E+03 0.909E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.486E-03 -.365E-03 -.101E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.277E-03 -.398E-03 0.121E-02
   0.834E+02 -.987E+02 -.105E+03   -.123E+03 0.913E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   -.640E-03 -.108E-02 -.170E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.911E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.662E-03 -.437E-03 0.420E-03
   0.833E+02 0.986E+02 -.105E+03   -.122E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.324E-03 -.828E-04 -.830E-03
   -.834E+02 -.987E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.447E-03 0.220E-03 0.936E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   0.534E-03 -.185E-03 -.137E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.242E-03 -.283E-03 -.386E-04
   -.758E+02 0.890E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.272E-03 0.334E-03 -.379E-03
   0.757E+02 -.888E+02 0.126E+03   -.112E+03 0.767E+02 -.145E+03   0.364E+02 0.120E+02 0.195E+02   0.199E-04 -.784E-06 0.850E-03
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.279E-04 0.132E-03 -.267E-03
   0.642E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.878E-03 -.578E-03 -.973E-04
   -.642E+02 0.753E+02 0.128E+03   0.472E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.366E-03 -.265E-03 -.124E-03
   0.640E+02 -.752E+02 0.128E+03   -.471E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.497E-03 0.336E-03 0.355E-03
   -.820E+02 -.160E+03 -.479E+01   0.913E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   0.962E-04 0.920E-04 -.105E-02
   0.820E+02 0.160E+03 -.488E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   0.414E-03 -.179E-03 0.130E-02
   -.819E+02 0.160E+03 -.479E+01   0.912E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.555E-03 0.766E-03 -.946E-03
   0.820E+02 -.160E+03 -.490E+01   -.913E+02 0.183E+03 -.286E+02   0.931E+01 -.228E+02 0.335E+02   -.619E-03 0.224E-03 0.143E-02
   0.998E+01 -.161E+03 0.420E+01   -.198E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.339E+02   0.766E-03 0.413E-03 -.577E-03
   -.996E+01 0.161E+03 0.409E+01   0.198E+02 -.185E+03 0.298E+02   -.983E+01 0.245E+02 -.338E+02   0.420E-03 -.730E-04 0.776E-03
   0.993E+01 0.161E+03 0.425E+01   -.198E+02 -.185E+03 0.296E+02   0.983E+01 0.245E+02 -.339E+02   -.120E-02 -.168E-02 -.128E-02
   -.995E+01 -.161E+03 0.408E+01   0.198E+02 0.185E+03 0.298E+02   -.983E+01 -.245E+02 -.338E+02   -.297E-03 0.171E-03 0.938E-03
   -.587E+02 0.811E+02 0.410E+02   0.631E+02 -.861E+02 -.450E+02   -.439E+01 0.494E+01 0.395E+01   0.154E-03 -.367E-04 -.554E-03
   0.588E+02 -.812E+02 0.410E+02   -.632E+02 0.861E+02 -.449E+02   0.439E+01 -.493E+01 0.395E+01   -.833E-04 0.609E-04 0.571E-04
   -.588E+02 -.812E+02 0.410E+02   0.632E+02 0.861E+02 -.449E+02   -.439E+01 -.493E+01 0.395E+01   -.360E-03 -.243E-03 -.534E-03
   0.587E+02 0.811E+02 0.410E+02   -.631E+02 -.861E+02 -.450E+02   0.439E+01 0.494E+01 0.395E+01   0.141E-03 -.144E-03 0.529E-03
   0.425E+02 0.388E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   0.377E-03 0.422E-04 -.504E-03
   -.424E+02 -.387E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.184E-03 -.133E-03 0.441E-03
   0.425E+02 -.387E+02 -.922E+02   -.455E+02 0.422E+02 0.985E+02   0.300E+01 -.343E+01 -.636E+01   -.184E-03 0.785E-04 -.502E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.350E-03 0.211E-03 0.488E-03
   -.271E+02 0.110E+03 -.461E+01   0.274E+02 -.118E+03 0.447E+01   -.289E+00 0.777E+01 0.151E+00   0.165E-03 0.105E-03 -.596E-03
   0.271E+02 -.110E+03 -.471E+01   -.274E+02 0.118E+03 0.456E+01   0.289E+00 -.777E+01 0.151E+00   0.168E-03 -.139E-04 0.663E-03
   -.271E+02 -.110E+03 -.461E+01   0.274E+02 0.118E+03 0.446E+01   -.289E+00 -.777E+01 0.150E+00   -.352E-03 -.346E-03 -.990E-03
   0.271E+02 0.110E+03 -.471E+01   -.274E+02 -.118E+03 0.457E+01   0.290E+00 0.777E+01 0.151E+00   -.236E-03 0.250E-04 0.808E-03
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   0.129E-03 -.472E-04 -.114E-03
   0.327E+02 -.361E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.295E-04 -.228E-04 0.173E-04
   -.327E+02 -.361E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.905E-04 -.391E-04 -.129E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   -.444E-04 0.763E-05 0.929E-04
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   0.107E-03 -.812E-05 -.206E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.582E-04 -.313E-05 0.202E-03
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   -.669E-04 0.798E-04 -.162E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.111E-03 -.124E-04 0.260E-03
   -.710E+01 0.548E+02 -.728E+00   0.741E+01 -.604E+02 0.630E+00   -.312E+00 0.569E+01 0.945E-01   0.266E-04 -.300E-04 -.223E-03
   0.709E+01 -.548E+02 -.751E+00   -.740E+01 0.604E+02 0.653E+00   0.312E+00 -.569E+01 0.946E-01   0.436E-04 0.972E-05 0.184E-03
   -.709E+01 -.548E+02 -.726E+00   0.740E+01 0.605E+02 0.629E+00   -.312E+00 -.569E+01 0.944E-01   -.629E-04 -.173E-03 -.284E-03
   0.709E+01 0.548E+02 -.753E+00   -.740E+01 -.604E+02 0.655E+00   0.312E+00 0.569E+01 0.946E-01   -.555E-04 -.380E-04 0.212E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.337E+02 -.260E+02   -.512E+00 -.593E+01 0.258E+01   -.212E-04 -.242E-03 0.124E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.526E-04 0.215E-05 0.235E-03
   -.117E+02 0.278E+02 0.234E+02   0.123E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.556E-04 0.391E-04 -.148E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.880E-04 0.554E-05 0.196E-03
   0.367E+01 0.243E+02 0.305E+02   -.296E+01 -.289E+02 -.352E+02   -.731E+00 0.464E+01 0.479E+01   0.267E-03 0.259E-03 -.155E-03
   -.360E+01 -.243E+02 0.304E+02   0.288E+01 0.290E+02 -.352E+02   0.728E+00 -.464E+01 0.479E+01   -.478E-04 -.239E-05 0.203E-03
   0.360E+01 -.243E+02 0.305E+02   -.287E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.779E-04 0.456E-04 -.231E-03
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.352E+02   0.728E+00 0.464E+01 0.479E+01   0.950E-04 0.197E-04 0.197E-03
   -.389E+02 0.802E+00 -.190E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.208E-03 0.250E-03 -.398E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.479E-04 -.723E-05 0.167E-03
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.198E-04 -.417E-04 -.160E-03
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.514E-04 0.222E-05 0.146E-03
   0.220E+02 -.371E+02 -.285E+02   -.229E+02 0.434E+02 0.320E+02   0.843E+00 -.625E+01 -.346E+01   -.159E-03 0.185E-03 -.137E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.423E-04 0.709E-05 0.864E-04
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.153E-03 0.156E-04 -.889E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.348E-04 -.232E-05 0.116E-03
   0.156E+02 0.328E+02 -.305E+02   -.152E+02 -.383E+02 0.354E+02   -.445E+00 0.540E+01 -.471E+01   -.220E-03 0.229E-03 0.478E-03
   -.157E+02 -.323E+02 -.306E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.382E-04 -.423E-07 0.643E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.131E-03 -.566E-04 -.112E-03
   -.157E+02 0.323E+02 -.306E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.380E-04 0.148E-04 0.864E-04
   -.502E+02 0.405E+00 0.468E+02   0.550E+02 0.439E-01 -.497E+02   -.487E+01 -.465E+00 0.299E+01   0.249E-02 0.213E-02 -.221E-03
   0.511E+02 -.347E+00 0.463E+02   -.561E+02 -.113E+00 -.492E+02   0.495E+01 0.466E+00 0.294E+01   -.168E-03 -.654E-04 0.972E-03
   -.511E+02 -.347E+00 0.464E+02   0.561E+02 -.114E+00 -.493E+02   -.495E+01 0.466E+00 0.294E+01   0.363E-03 -.490E-05 -.892E-03
   0.511E+02 0.347E+00 0.463E+02   -.561E+02 0.113E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.431E-03 0.615E-04 0.871E-03
   0.139E+03 0.199E+02 0.439E+01   -.167E+03 -.248E+02 -.200E+02   0.274E+02 0.495E+01 0.153E+02   -.165E-02 0.864E-02 0.488E-02
   -.140E+03 -.201E+02 0.398E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.798E-04 -.105E-03 0.675E-03
   0.140E+03 -.201E+02 0.408E+01   -.168E+03 0.251E+02 -.197E+02   0.275E+02 -.497E+01 0.156E+02   0.680E-03 -.822E-04 -.650E-03
   -.140E+03 0.201E+02 0.400E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.196E-03 0.547E-04 0.660E-03
   -.311E+02 0.555E+01 -.117E+01   0.304E+02 -.569E+01 0.105E+01   0.642E+00 0.144E+00 0.117E+00   0.623E-03 -.626E-03 -.105E-02
   0.310E+02 -.555E+01 -.112E+01   -.304E+02 0.569E+01 0.996E+00   -.640E+00 -.145E+00 0.116E+00   0.166E-02 0.422E-03 0.129E-02
   -.310E+02 -.555E+01 -.117E+01   0.303E+02 0.570E+01 0.105E+01   0.641E+00 -.145E+00 0.117E+00   -.143E-02 0.641E-03 -.192E-02
   0.310E+02 0.556E+01 -.113E+01   -.303E+02 -.570E+01 0.101E+01   -.645E+00 0.142E+00 0.117E+00   -.199E-02 -.123E-02 0.227E-02
 -----------------------------------------------------------------------------------------------
   0.533E-01 0.659E-02 -.867E+02   -.110E-12 -.430E-12 -.289E-14   -.531E-01 -.147E-01 0.865E+02   0.298E-03 0.776E-02 0.625E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.009171      0.000472      0.002303
      5.85174      4.41008      7.77832         0.008229     -0.001006      0.003153
      7.23227      0.58482      2.05292        -0.008298     -0.000192      0.002666
      1.49040      7.06570      7.77832         0.008525      0.000782      0.002481
      1.17849      1.78907      2.03720        -0.001485      0.007421      0.002380
      7.54419      5.86146      7.76259         0.001600     -0.006281      0.002992
      5.53982      2.03619      2.03720        -0.001750     -0.006161      0.003120
      3.18285      5.61433      7.76259         0.002580      0.006584      0.002040
      3.88750      5.58035      0.47905        -0.001854      0.001216     -0.001359
      4.83517      2.07017      6.20445         0.001363     -0.001422     -0.001058
      8.24884      5.89543      0.47905        -0.001498     -0.001355     -0.000583
      0.47384      1.75509      6.20445         0.005775     -0.003363      0.000047
      2.19921      7.04183      0.44383         0.002943     -0.000409     -0.000851
      6.52346      0.60869      6.16923        -0.003010      0.000190     -0.001049
      6.56055      4.43396      0.44383         0.003032      0.000325     -0.000094
      2.16213      3.21657      6.16923        -0.001692      0.000379     -0.002428
      4.95944      4.93485      3.06032         0.002458     -0.003982     -0.006357
      3.76324      2.71567      8.78572        -0.001840      0.004607     -0.006170
      0.59810      6.54093      3.06032         0.002592      0.004048     -0.007251
      8.12457      1.10959      8.78572        -0.001985     -0.004668     -0.005604
      4.40000      4.87738      5.22096        -0.000216     -0.006176      0.001753
      4.32268      2.77314     10.94636         0.000120      0.006143      0.002760
      0.03866      6.59841      5.22096        -0.000333      0.007472      0.000892
      8.68401      1.05212     10.94636         0.000192     -0.006128      0.001997
      2.37244      2.12406      1.73943         0.014532     -0.016682     -0.014216
      6.35023      5.52646      7.46483        -0.014292      0.016722     -0.013936
      6.73378      1.70120      1.73943         0.014115      0.015405     -0.013733
      1.98889      5.94933      7.46483        -0.015297     -0.016797     -0.014647
      2.81168      6.04831      0.95156        -0.005239     -0.006977      0.012858
      5.91099      1.60222      6.67695         0.005227      0.007776      0.013273
      7.17302      5.42748      0.95156        -0.005020      0.007234      0.012330
      1.54966      2.22304      6.67695         0.002781     -0.009494      0.013436
      4.70718      4.30298      4.13649        -0.000582      0.013761      0.006584
      4.01549      3.34754      9.86189         0.000731     -0.014460      0.004875
      0.34584      7.17281      4.13649        -0.001124     -0.013811      0.007321
      8.37683      0.47772      9.86189         0.000639      0.014549      0.004663
      2.98832      1.39735      1.17067        -0.001038      0.002323      0.001054
      5.73435      6.25318      6.89606         0.000976     -0.002251      0.001028
      7.34966      2.42791      1.17067        -0.000838     -0.002103      0.000912
      1.37301      5.22261      6.89606         0.000894      0.002117      0.000935
      2.37727      5.57205      1.85315         0.000310      0.001181     -0.000550
      6.34540      2.07847      7.57855        -0.000280     -0.001144     -0.000592
      6.73861      5.90374      1.85315         0.000178     -0.000978     -0.000450
      1.98406      1.74679      7.57855        -0.000245      0.001585     -0.000128
      4.76269      3.19589      4.11436        -0.000310      0.001122     -0.001229
      3.95998      4.45464      9.83976         0.000184     -0.000945     -0.001242
      0.40136      0.62937      4.11436         0.000037     -0.000874     -0.001429
      8.32132      7.02115      9.83976         0.000197      0.000964     -0.001268
      0.71609      4.85159      3.46300        -0.014333      0.003788      0.007502
      8.00658      2.79893      9.18840         0.000782     -0.002424      0.001266
      5.07743      6.62420      3.46300        -0.000831     -0.002412      0.001368
      3.64524      1.02633      9.18840         0.000689      0.002431      0.001314
      0.74117      3.15247      3.13074        -0.020175      0.001920      0.011014
      7.98150      4.49805      8.85614         0.002873     -0.007567      0.007698
      5.10251      0.67279      3.13074        -0.002859     -0.007608      0.007886
      3.62016      6.97773      8.85614         0.002795      0.007553      0.007759
      1.38574      3.72703      4.60455         0.003757      0.003754     -0.015230
      7.33694      3.92350     10.32994         0.002811     -0.002719     -0.007132
      5.74708      0.09823      4.60455        -0.002722     -0.002631     -0.006877
      2.97560      7.55229     10.32994         0.002729      0.002692     -0.007027
      7.95018      4.68042      4.99747        -0.004167      0.093328      0.089047
      0.77249      2.97011     10.72287        -0.003580      0.003796     -0.001656
      3.58884      6.79537      4.99747         0.003603      0.003783     -0.001586
      5.13383      0.85515     10.72287        -0.003613     -0.003841     -0.001642
      8.13240      3.03149      5.17369         0.019853     -0.100151      0.134003
      0.59027      4.61903     10.89909         0.000684     -0.006786     -0.003953
      3.77106      0.79377      5.17369        -0.000730     -0.006682     -0.003857
      4.95161      6.85675     10.89909         0.000600      0.006804     -0.003900
      0.63090      3.88174      3.88237        -0.053582     -0.013990      0.067491
      8.09177      3.76879      9.60776        -0.009243      0.005388     -0.001459
      4.99224      7.59405      3.88237         0.009132      0.005357     -0.001586
      3.73043      0.05648      9.60776        -0.009350     -0.005308     -0.001200
      8.04581      3.79255      4.48452         0.061294      0.019980     -0.293310
      0.67686      3.85797     10.20242         0.010415      0.004229      0.003685
      3.68447      0.03271      4.47702        -0.010427      0.004184      0.003610
      5.03820      7.61781     10.20242         0.010711     -0.004153      0.003131
      4.72373      3.82033      1.26521         0.000334      0.000909     -0.002132
      3.99894      3.83020      6.99060        -0.001237     -0.000761     -0.001873
      0.36239      0.00493      1.26521         0.000768     -0.000822     -0.001858
      8.36028      7.64559      6.99060         0.000205      0.001236     -0.002131
 -----------------------------------------------------------------------------------
    total drift:                                0.000468     -0.000358     -0.156107


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62082302 eV

  energy  without entropy=     -482.63812597  energy(sigma->0) =     -482.62659067

 d Force = 0.5118570E-03[-0.205E-02, 0.307E-02]  d Energy = 0.5254041E-03-0.135E-04
 d Force =-0.3331235E+00[-0.336E+00,-0.330E+00]  d Ewald  =-0.3330747E+00-0.489E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  63/ 66
  Displacement:        1/  2
  Total:             125/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.91: real time    0.91
     LOOP+:  cpu time   40.08: real time   40.17


----------------------------------------- Iteration  127(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    4.78: real time    4.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.87: real time    4.87

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.3595405E-03  (-0.6686352E-01)
 number of electron     312.0020646 magnetization 
 augmentation part       51.5854335 magnetization 

 Broyden mixing:
  rms(total) = 0.21748E-01    rms(broyden)= 0.21584E-01
  rms(prec ) = 0.24327E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.25165773
  -Hartree energ DENC   =    -10132.64641407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.34045927
  PAW double counting   =     28142.84538888   -28903.98886255
  entropy T*S    EENTRO =         0.01731399
  eigenvalues    EBANDS =     -2544.32660812
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62118186 eV

  energy without entropy =     -482.63849585  energy(sigma->0) =     -482.62695319


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  127(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.51: real time    5.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.58: real time    5.60

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.2970798E-03  (-0.3564425E-03)
 number of electron     312.0020647 magnetization 
 augmentation part       51.5858646 magnetization 

 Broyden mixing:
  rms(total) = 0.11971E-01    rms(broyden)= 0.11958E-01
  rms(prec ) = 0.13319E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8546
  1.8546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.25165773
  -Hartree energ DENC   =    -10132.53144230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32995326
  PAW double counting   =     28142.58684862   -28903.72905073
  entropy T*S    EENTRO =         0.01720606
  eigenvalues    EBANDS =     -2544.43194043
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62088478 eV

  energy without entropy =     -482.63809084  energy(sigma->0) =     -482.62662014


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  127(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.50: real time    5.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.58: real time    5.59

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.8471836E-04  (-0.5751213E-04)
 number of electron     312.0020647 magnetization 
 augmentation part       51.5858804 magnetization 

 Broyden mixing:
  rms(total) = 0.31075E-02    rms(broyden)= 0.31029E-02
  rms(prec ) = 0.34373E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5937
  1.1224  2.0650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.25165773
  -Hartree energ DENC   =    -10132.48390180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32361013
  PAW double counting   =     28141.70240856   -28902.84160919
  entropy T*S    EENTRO =         0.01716520
  eigenvalues    EBANDS =     -2544.47601370
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62080007 eV

  energy without entropy =     -482.63796526  energy(sigma->0) =     -482.62652180


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  127(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.42: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.51

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.5696713E-05  (-0.8835046E-05)
 number of electron     312.0020647 magnetization 
 augmentation part       51.5858268 magnetization 

 Broyden mixing:
  rms(total) = 0.18834E-02    rms(broyden)= 0.18828E-02
  rms(prec ) = 0.19597E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5135
  2.2280  1.1562  1.1562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.25165773
  -Hartree energ DENC   =    -10132.47132216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32266268
  PAW double counting   =     28141.33090635   -28902.46982929
  entropy T*S    EENTRO =         0.01717954
  eigenvalues    EBANDS =     -2544.48794362
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62080576 eV

  energy without entropy =     -482.63798530  energy(sigma->0) =     -482.62653227


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  127(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.86: real time    5.86
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.93: real time    5.94

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) :-0.2068618E-05  (-0.1114240E-05)
 number of electron     312.0020647 magnetization 
 augmentation part       51.5858626 magnetization 

 Broyden mixing:
  rms(total) = 0.71340E-03    rms(broyden)= 0.71322E-03
  rms(prec ) = 0.77246E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5124
  2.3787  1.3828  1.3828  0.9053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.25165773
  -Hartree energ DENC   =    -10132.46112160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32195190
  PAW double counting   =     28141.04249696   -28902.18041034
  entropy T*S    EENTRO =         0.01718199
  eigenvalues    EBANDS =     -2544.49844747
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62080783 eV

  energy without entropy =     -482.63798982  energy(sigma->0) =     -482.62653516


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  127(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.20: real time    6.21
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.24: real time    6.26

 eigenvalue-minimisations  :  5280
 total energy-change (2. order) :-0.8282950E-07  (-0.1245331E-06)
 number of electron     312.0020647 magnetization 
 augmentation part       51.5858626 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.25165773
  -Hartree energ DENC   =    -10132.45906582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32182814
  PAW double counting   =     28140.93758859   -28902.07502333
  entropy T*S    EENTRO =         0.01717839
  eigenvalues    EBANDS =     -2544.50085462
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62080791 eV

  energy without entropy =     -482.63798630  energy(sigma->0) =     -482.62653404


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8684
   2-  1s   -505.8691
   3-  1s   -505.8686
   4-  1s   -505.8695
   5-  1s   -506.0264
   6-  1s   -506.0270
   7-  1s   -506.0261
   8-  1s   -506.0271
   9-  1s   -506.0319
  10-  1s   -506.0319
  11-  1s   -506.0315
  12-  1s   -506.0353
  13-  1s   -506.1468
  14-  1s   -506.1468
  15-  1s   -506.1463
  16-  1s   -506.1483
  17-  1s   -505.9737
  18-  1s   -505.9740
  19-  1s   -505.9739
  20-  1s   -505.9741
  21-  1s   -505.9164
  22-  1s   -505.9161
  23-  1s   -505.9172
  24-  1s   -505.9161
  25-  1s   -267.2567
  26-  1s   -267.2573
  27-  1s   -267.2565
  28-  1s   -267.2577
  29-  1s   -267.3739
  30-  1s   -267.3741
  31-  1s   -267.3734
  32-  1s   -267.3758
  33-  1s   -267.2750
  34-  1s   -267.2750
  35-  1s   -267.2750
  36-  1s   -267.2750
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3106
  70-  1s   -378.3144
  71-  1s   -378.3141
  72-  1s   -378.3144
  73-  1s   -376.6325
  74-  1s   -376.6139
  75-  1s   -376.6138
  76-  1s   -376.6139
  77-  1s  -9518.5429  2s  -1151.9870  2p   -997.6372  3s   -123.5713  3p    -77.7687
     
  78-  1s  -9518.5431  2s  -1151.9871  2p   -997.6374  3s   -123.5716  3p    -77.7690
     
  79-  1s  -9518.5430  2s  -1151.9871  2p   -997.6373  3s   -123.5714  3p    -77.7688
     
  80-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5719  3p    -77.7692
     

 E-fermi :  -0.6834     XC(G=0):  -8.6686     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0697      2.00000
      2     -22.0262      2.00000
      3     -21.9421      2.00000
      4     -21.9399      2.00000
      5     -21.8684      2.00000
      6     -21.8674      2.00000
      7     -21.8351      2.00000
      8     -21.8230      2.00000
      9     -21.8085      2.00000
     10     -21.7898      2.00000
     11     -21.7841      2.00000
     12     -21.7672      2.00000
     13     -20.0564      2.00000
     14     -20.0385      2.00000
     15     -20.0330      2.00000
     16     -20.0313      2.00000
     17     -19.8460      2.00000
     18     -19.7953      2.00000
     19     -19.6588      2.00000
     20     -19.6543      2.00000
     21     -19.5994      2.00000
     22     -19.5809      2.00000
     23     -19.5561      2.00000
     24     -19.5425      2.00000
     25     -19.5182      2.00000
     26     -19.4683      2.00000
     27     -19.4672      2.00000
     28     -19.4648      2.00000
     29     -14.4688      2.00000
     30     -14.4654      2.00000
     31     -14.4612      2.00000
     32     -14.4395      2.00000
     33      -9.9368      2.00000
     34      -9.8828      2.00000
     35      -9.8637      2.00000
     36      -9.8051      2.00000
     37      -9.7414      2.00000
     38      -9.6708      2.00000
     39      -9.5972      2.00000
     40      -9.5915      2.00000
     41      -9.2705      2.00000
     42      -9.1522      2.00000
     43      -9.1301      2.00000
     44      -9.0395      2.00000
     45      -8.5980      2.00000
     46      -8.5959      2.00000
     47      -8.5909      2.00000
     48      -8.5699      2.00000
     49      -8.5239      2.00000
     50      -8.5215      2.00000
     51      -8.2662      2.00000
     52      -8.2482      2.00000
     53      -8.2344      2.00000
     54      -8.2262      2.00000
     55      -7.8151      2.00000
     56      -7.6450      2.00000
     57      -7.6281      2.00000
     58      -7.6091      2.00000
     59      -7.5385      2.00000
     60      -7.4428      2.00000
     61      -7.4294      2.00000
     62      -7.4195      2.00000
     63      -7.3518      2.00000
     64      -7.3358      2.00000
     65      -7.1519      2.00000
     66      -7.1361      2.00000
     67      -7.1284      2.00000
     68      -7.0472      2.00000
     69      -6.8049      2.00000
     70      -6.7695      2.00000
     71      -6.7386      2.00000
     72      -6.7278      2.00000
     73      -6.6517      2.00000
     74      -6.5483      2.00000
     75      -6.4846      2.00000
     76      -6.3956      2.00000
     77      -6.2657      2.00000
     78      -6.2066      2.00000
     79      -6.1098      2.00000
     80      -6.0827      2.00000
     81      -6.0535      2.00000
     82      -5.9073      2.00000
     83      -5.7570      2.00000
     84      -5.7133      2.00000
     85      -5.6778      2.00000
     86      -5.5958      2.00000
     87      -5.5745      2.00000
     88      -5.5550      2.00000
     89      -5.4950      2.00000
     90      -5.4466      2.00000
     91      -5.4175      2.00000
     92      -5.4022      2.00000
     93      -5.2989      2.00000
     94      -5.2273      2.00000
     95      -5.1399      2.00000
     96      -5.0603      2.00000
     97      -4.9857      2.00000
     98      -4.9578      2.00000
     99      -4.8223      2.00000
    100      -4.7696      2.00000
    101      -4.7545      2.00000
    102      -4.6330      2.00000
    103      -4.5852      2.00000
    104      -4.5682      2.00000
    105      -4.5179      2.00000
    106      -4.4819      2.00000
    107      -4.4393      2.00000
    108      -4.4191      2.00000
    109      -4.2605      2.00000
    110      -4.2430      2.00000
    111      -4.2032      2.00000
    112      -4.1336      2.00000
    113      -4.0976      2.00000
    114      -3.8956      2.00000
    115      -3.7723      2.00000
    116      -3.7672      2.00000
    117      -3.7466      2.00000
    118      -3.3499      2.00000
    119      -2.9818      2.00000
    120      -2.8443      2.00000
    121      -2.8105      2.00000
    122      -2.7221      2.00000
    123      -2.6722      2.00000
    124      -2.6624      2.00000
    125      -2.5903      2.00000
    126      -2.5052      2.00000
    127      -2.4769      2.00000
    128      -2.4444      2.00000
    129      -2.3615      2.00000
    130      -2.3130      2.00000
    131      -2.2924      2.00000
    132      -2.2894      2.00000
    133      -2.2024      2.00000
    134      -2.1681      2.00000
    135      -2.1078      2.00000
    136      -2.0875      2.00000
    137      -2.0760      2.00000
    138      -2.0558      2.00000
    139      -1.8704      2.00000
    140      -1.8646      2.00000
    141      -1.8265      2.00000
    142      -1.6541      2.00000
    143      -1.6416      2.00000
    144      -1.6304      2.00000
    145      -1.3528      2.00000
    146      -1.3071      2.00000
    147      -1.3061      2.00000
    148      -1.2438      2.00000
    149      -1.2422      2.00000
    150      -1.2157      2.00000
    151      -1.1653      2.00000
    152      -1.0588      2.00000
    153      -1.0285      2.00001
    154      -0.8155      2.06841
    155      -0.7470      1.87087
    156      -0.6974      1.23479
    157       3.5923      0.00000
    158       3.6313      0.00000
    159       3.6916      0.00000
    160       3.7631      0.00000
    161       3.7824      0.00000
    162       3.8890      0.00000
    163       4.0244      0.00000
    164       4.0732      0.00000
    165       4.1129      0.00000
    166       4.1259      0.00000
    167       4.2119      0.00000
    168       4.3919      0.00000
    169       4.6189      0.00000
    170       5.1039      0.00000
    171       5.7025      0.00000
    172       5.8622      0.00000
    173       6.0745      0.00000
    174       6.1382      0.00000
    175       6.3209      0.00000
    176       6.3995      0.00000
    177       6.5799      0.00000
    178       6.5974      0.00000
    179       6.7137      0.00000
    180       6.7660      0.00000
    181       6.8718      0.00000
    182       7.1158      0.00000
    183       7.1310      0.00000
    184       7.4128      0.00000
    185       7.4701      0.00000
    186       7.6084      0.00000
    187       7.7299      0.00000
    188       7.7436      0.00000
    189       7.8678      0.00000
    190       7.9218      0.00000
    191       8.0148      0.00000
    192       8.2281      0.00000
    193       8.2318      0.00000
    194       8.2685      0.00000
    195       8.3134      0.00000
    196       8.4380      0.00000
    197       8.5640      0.00000
    198       8.7098      0.00000
    199       8.7366      0.00000
    200       8.7660      0.00000
    201       8.9238      0.00000
    202       9.0808      0.00000
    203       9.2561      0.00000
    204       9.2707      0.00000
    205       9.2789      0.00000
    206       9.3782      0.00000
    207       9.4431      0.00000
    208       9.5953      0.00000
    209       9.7441      0.00000
    210       9.7465      0.00000
    211       9.7588      0.00000
    212       9.9053      0.00000
    213       9.9972      0.00000
    214      10.1690      0.00000
    215      10.1784      0.00000
    216      10.1930      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0435      2.00000
      2     -22.0050      2.00000
      3     -21.9831      2.00000
      4     -21.9606      2.00000
      5     -21.8560      2.00000
      6     -21.8537      2.00000
      7     -21.8361      2.00000
      8     -21.8294      2.00000
      9     -21.8069      2.00000
     10     -21.7995      2.00000
     11     -21.7814      2.00000
     12     -21.7715      2.00000
     13     -20.0558      2.00000
     14     -20.0369      2.00000
     15     -20.0337      2.00000
     16     -20.0323      2.00000
     17     -19.8040      2.00000
     18     -19.7604      2.00000
     19     -19.7131      2.00000
     20     -19.6911      2.00000
     21     -19.5783      2.00000
     22     -19.5605      2.00000
     23     -19.5501      2.00000
     24     -19.5419      2.00000
     25     -19.5151      2.00000
     26     -19.4886      2.00000
     27     -19.4730      2.00000
     28     -19.4717      2.00000
     29     -14.4668      2.00000
     30     -14.4648      2.00000
     31     -14.4629      2.00000
     32     -14.4397      2.00000
     33      -9.9206      2.00000
     34      -9.8908      2.00000
     35      -9.8383      2.00000
     36      -9.8096      2.00000
     37      -9.7192      2.00000
     38      -9.6566      2.00000
     39      -9.6430      2.00000
     40      -9.6178      2.00000
     41      -9.2395      2.00000
     42      -9.1815      2.00000
     43      -9.0574      2.00000
     44      -9.0249      2.00000
     45      -8.6116      2.00000
     46      -8.6021      2.00000
     47      -8.5873      2.00000
     48      -8.5772      2.00000
     49      -8.4777      2.00000
     50      -8.4186      2.00000
     51      -8.3030      2.00000
     52      -8.2614      2.00000
     53      -8.2448      2.00000
     54      -8.1935      2.00000
     55      -8.1123      2.00000
     56      -7.9647      2.00000
     57      -7.5916      2.00000
     58      -7.5276      2.00000
     59      -7.4517      2.00000
     60      -7.4183      2.00000
     61      -7.4179      2.00000
     62      -7.3909      2.00000
     63      -7.3869      2.00000
     64      -7.3544      2.00000
     65      -7.1416      2.00000
     66      -7.1291      2.00000
     67      -7.0792      2.00000
     68      -7.0557      2.00000
     69      -6.7821      2.00000
     70      -6.7288      2.00000
     71      -6.6836      2.00000
     72      -6.6354      2.00000
     73      -6.5875      2.00000
     74      -6.5621      2.00000
     75      -6.4208      2.00000
     76      -6.3950      2.00000
     77      -6.3056      2.00000
     78      -6.2467      2.00000
     79      -6.2124      2.00000
     80      -6.1387      2.00000
     81      -5.9827      2.00000
     82      -5.8483      2.00000
     83      -5.8420      2.00000
     84      -5.7262      2.00000
     85      -5.6874      2.00000
     86      -5.6123      2.00000
     87      -5.5796      2.00000
     88      -5.5548      2.00000
     89      -5.5080      2.00000
     90      -5.4905      2.00000
     91      -5.4268      2.00000
     92      -5.4162      2.00000
     93      -5.1925      2.00000
     94      -5.1568      2.00000
     95      -5.1427      2.00000
     96      -5.0698      2.00000
     97      -4.8647      2.00000
     98      -4.8109      2.00000
     99      -4.7838      2.00000
    100      -4.6898      2.00000
    101      -4.6790      2.00000
    102      -4.6263      2.00000
    103      -4.6234      2.00000
    104      -4.5684      2.00000
    105      -4.5649      2.00000
    106      -4.5116      2.00000
    107      -4.4948      2.00000
    108      -4.4374      2.00000
    109      -4.2506      2.00000
    110      -4.2287      2.00000
    111      -4.1592      2.00000
    112      -4.1425      2.00000
    113      -4.1017      2.00000
    114      -4.0442      2.00000
    115      -4.0232      2.00000
    116      -3.9780      2.00000
    117      -3.6305      2.00000
    118      -3.2886      2.00000
    119      -3.2716      2.00000
    120      -3.1069      2.00000
    121      -2.6447      2.00000
    122      -2.6421      2.00000
    123      -2.5922      2.00000
    124      -2.5398      2.00000
    125      -2.4785      2.00000
    126      -2.4320      2.00000
    127      -2.3998      2.00000
    128      -2.3961      2.00000
    129      -2.3098      2.00000
    130      -2.2703      2.00000
    131      -2.2411      2.00000
    132      -2.2004      2.00000
    133      -2.1934      2.00000
    134      -2.1642      2.00000
    135      -2.1445      2.00000
    136      -2.1198      2.00000
    137      -2.0768      2.00000
    138      -2.0138      2.00000
    139      -1.9757      2.00000
    140      -1.8602      2.00000
    141      -1.8548      2.00000
    142      -1.7262      2.00000
    143      -1.6654      2.00000
    144      -1.6596      2.00000
    145      -1.3657      2.00000
    146      -1.2947      2.00000
    147      -1.2866      2.00000
    148      -1.2710      2.00000
    149      -1.1887      2.00000
    150      -1.1819      2.00000
    151      -1.0937      2.00000
    152      -1.0396      2.00001
    153      -0.9929      2.00011
    154      -0.9058      2.00726
    155      -0.8505      2.03966
    156      -0.8222      2.06438
    157       3.6024      0.00000
    158       3.6734      0.00000
    159       3.7482      0.00000
    160       3.8153      0.00000
    161       3.8480      0.00000
    162       3.8716      0.00000
    163       3.9509      0.00000
    164       3.9860      0.00000
    165       4.0919      0.00000
    166       4.1529      0.00000
    167       4.2196      0.00000
    168       4.3336      0.00000
    169       4.8227      0.00000
    170       5.2872      0.00000
    171       5.2953      0.00000
    172       5.6490      0.00000
    173       6.0302      0.00000
    174       6.0933      0.00000
    175       6.2646      0.00000
    176       6.3031      0.00000
    177       6.5854      0.00000
    178       6.6040      0.00000
    179       6.7463      0.00000
    180       6.8532      0.00000
    181       6.9317      0.00000
    182       7.0516      0.00000
    183       7.1424      0.00000
    184       7.2962      0.00000
    185       7.4469      0.00000
    186       7.5857      0.00000
    187       7.6263      0.00000
    188       7.8727      0.00000
    189       7.9679      0.00000
    190       7.9938      0.00000
    191       8.1635      0.00000
    192       8.1980      0.00000
    193       8.3449      0.00000
    194       8.4187      0.00000
    195       8.4667      0.00000
    196       8.5292      0.00000
    197       8.6310      0.00000
    198       8.7040      0.00000
    199       8.7904      0.00000
    200       8.8999      0.00000
    201       9.0017      0.00000
    202       9.1206      0.00000
    203       9.1589      0.00000
    204       9.2231      0.00000
    205       9.2468      0.00000
    206       9.2946      0.00000
    207       9.3240      0.00000
    208       9.5364      0.00000
    209       9.6508      0.00000
    210       9.7175      0.00000
    211       9.9639      0.00000
    212      10.0201      0.00000
    213      10.0671      0.00000
    214      10.1004      0.00000
    215      10.1429      0.00000
    216      10.1585      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0391      2.00000
      2     -22.0120      2.00000
      3     -21.9332      2.00000
      4     -21.9313      2.00000
      5     -21.9003      2.00000
      6     -21.8935      2.00000
      7     -21.8296      2.00000
      8     -21.8238      2.00000
      9     -21.8067      2.00000
     10     -21.7990      2.00000
     11     -21.7886      2.00000
     12     -21.7738      2.00000
     13     -20.0544      2.00000
     14     -20.0353      2.00000
     15     -20.0321      2.00000
     16     -20.0317      2.00000
     17     -19.8133      2.00000
     18     -19.7784      2.00000
     19     -19.6554      2.00000
     20     -19.6466      2.00000
     21     -19.6376      2.00000
     22     -19.6326      2.00000
     23     -19.5344      2.00000
     24     -19.5310      2.00000
     25     -19.4986      2.00000
     26     -19.4779      2.00000
     27     -19.4729      2.00000
     28     -19.4710      2.00000
     29     -14.4667      2.00000
     30     -14.4648      2.00000
     31     -14.4628      2.00000
     32     -14.4397      2.00000
     33      -9.8449      2.00000
     34      -9.7944      2.00000
     35      -9.7738      2.00000
     36      -9.7066      2.00000
     37      -9.6741      2.00000
     38      -9.6374      2.00000
     39      -9.5733      2.00000
     40      -9.5267      2.00000
     41      -9.4222      2.00000
     42      -9.2922      2.00000
     43      -9.2446      2.00000
     44      -9.2040      2.00000
     45      -8.7069      2.00000
     46      -8.6961      2.00000
     47      -8.5774      2.00000
     48      -8.5740      2.00000
     49      -8.4450      2.00000
     50      -8.4302      2.00000
     51      -8.2700      2.00000
     52      -8.2588      2.00000
     53      -8.2129      2.00000
     54      -8.1864      2.00000
     55      -8.0555      2.00000
     56      -7.9380      2.00000
     57      -7.5539      2.00000
     58      -7.5181      2.00000
     59      -7.4886      2.00000
     60      -7.4622      2.00000
     61      -7.4229      2.00000
     62      -7.3789      2.00000
     63      -7.3587      2.00000
     64      -7.3420      2.00000
     65      -7.1014      2.00000
     66      -7.0984      2.00000
     67      -7.0713      2.00000
     68      -7.0364      2.00000
     69      -6.7301      2.00000
     70      -6.6749      2.00000
     71      -6.6706      2.00000
     72      -6.6198      2.00000
     73      -6.5951      2.00000
     74      -6.5822      2.00000
     75      -6.4878      2.00000
     76      -6.4850      2.00000
     77      -6.3043      2.00000
     78      -6.2991      2.00000
     79      -6.2250      2.00000
     80      -6.2181      2.00000
     81      -6.0017      2.00000
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     83      -5.7774      2.00000
     84      -5.7485      2.00000
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     88      -5.5470      2.00000
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     90      -5.4577      2.00000
     91      -5.4105      2.00000
     92      -5.3726      2.00000
     93      -5.2091      2.00000
     94      -5.1878      2.00000
     95      -5.0988      2.00000
     96      -5.0895      2.00000
     97      -4.8515      2.00000
     98      -4.8288      2.00000
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    110      -4.2404      2.00000
    111      -4.2055      2.00000
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    113      -4.1596      2.00000
    114      -4.0600      2.00000
    115      -4.0581      2.00000
    116      -4.0022      2.00000
    117      -3.4903      2.00000
    118      -3.2125      2.00000
    119      -3.0632      2.00000
    120      -2.9915      2.00000
    121      -2.6187      2.00000
    122      -2.6127      2.00000
    123      -2.5437      2.00000
    124      -2.5338      2.00000
    125      -2.4468      2.00000
    126      -2.4230      2.00000
    127      -2.4094      2.00000
    128      -2.3030      2.00000
    129      -2.3021      2.00000
    130      -2.2638      2.00000
    131      -2.2498      2.00000
    132      -2.1937      2.00000
    133      -2.1837      2.00000
    134      -2.1644      2.00000
    135      -2.1168      2.00000
    136      -2.1049      2.00000
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    138      -2.0168      2.00000
    139      -1.9463      2.00000
    140      -1.9215      2.00000
    141      -1.8359      2.00000
    142      -1.8182      2.00000
    143      -1.7747      2.00000
    144      -1.7219      2.00000
    145      -1.4779      2.00000
    146      -1.4483      2.00000
    147      -1.2748      2.00000
    148      -1.2681      2.00000
    149      -1.1785      2.00000
    150      -1.1476      2.00000
    151      -1.0661      2.00000
    152      -1.0285      2.00001
    153      -1.0073      2.00005
    154      -0.8853      2.01504
    155      -0.8643      2.02814
    156      -0.8234      2.06352
    157       3.5482      0.00000
    158       3.5730      0.00000
    159       3.7214      0.00000
    160       3.7607      0.00000
    161       3.8020      0.00000
    162       3.8603      0.00000
    163       3.9229      0.00000
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    165       4.1970      0.00000
    166       4.2070      0.00000
    167       4.2895      0.00000
    168       4.3675      0.00000
    169       4.9100      0.00000
    170       5.3495      0.00000
    171       5.5826      0.00000
    172       5.7684      0.00000
    173       6.0283      0.00000
    174       6.1456      0.00000
    175       6.1571      0.00000
    176       6.3206      0.00000
    177       6.3365      0.00000
    178       6.4103      0.00000
    179       6.5746      0.00000
    180       6.7141      0.00000
    181       6.9489      0.00000
    182       6.9768      0.00000
    183       7.1223      0.00000
    184       7.1955      0.00000
    185       7.6620      0.00000
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    190       8.0557      0.00000
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    192       8.1270      0.00000
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    194       8.2437      0.00000
    195       8.3993      0.00000
    196       8.5081      0.00000
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    198       8.6664      0.00000
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    200       8.8963      0.00000
    201       8.9020      0.00000
    202       9.0779      0.00000
    203       9.1800      0.00000
    204       9.2045      0.00000
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    206       9.4706      0.00000
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    208       9.6777      0.00000
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    210       9.8039      0.00000
    211       9.8826      0.00000
    212       9.9204      0.00000
    213       9.9907      0.00000
    214      10.0892      0.00000
    215      10.1258      0.00000
    216      10.2146      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9941      2.00000
      3     -21.9661      2.00000
      4     -21.9528      2.00000
      5     -21.8781      2.00000
      6     -21.8757      2.00000
      7     -21.8428      2.00000
      8     -21.8351      2.00000
      9     -21.8121      2.00000
     10     -21.8012      2.00000
     11     -21.7851      2.00000
     12     -21.7756      2.00000
     13     -20.0541      2.00000
     14     -20.0344      2.00000
     15     -20.0327      2.00000
     16     -20.0316      2.00000
     17     -19.7784      2.00000
     18     -19.7497      2.00000
     19     -19.7000      2.00000
     20     -19.6831      2.00000
     21     -19.6025      2.00000
     22     -19.6013      2.00000
     23     -19.5473      2.00000
     24     -19.5449      2.00000
     25     -19.5060      2.00000
     26     -19.5006      2.00000
     27     -19.4686      2.00000
     28     -19.4638      2.00000
     29     -14.4657      2.00000
     30     -14.4645      2.00000
     31     -14.4636      2.00000
     32     -14.4396      2.00000
     33      -9.8351      2.00000
     34      -9.8053      2.00000
     35      -9.7554      2.00000
     36      -9.7160      2.00000
     37      -9.6381      2.00000
     38      -9.6258      2.00000
     39      -9.5850      2.00000
     40      -9.5592      2.00000
     41      -9.3848      2.00000
     42      -9.2986      2.00000
     43      -9.2659      2.00000
     44      -9.2203      2.00000
     45      -8.7177      2.00000
     46      -8.7052      2.00000
     47      -8.5842      2.00000
     48      -8.5749      2.00000
     49      -8.4122      2.00000
     50      -8.3607      2.00000
     51      -8.3039      2.00000
     52      -8.2816      2.00000
     53      -8.2129      2.00000
     54      -8.1347      2.00000
     55      -8.1152      2.00000
     56      -7.9884      2.00000
     57      -7.5382      2.00000
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     59      -7.4927      2.00000
     60      -7.4695      2.00000
     61      -7.3985      2.00000
     62      -7.3755      2.00000
     63      -7.3630      2.00000
     64      -7.3447      2.00000
     65      -7.0974      2.00000
     66      -7.0882      2.00000
     67      -7.0754      2.00000
     68      -7.0461      2.00000
     69      -6.7513      2.00000
     70      -6.6875      2.00000
     71      -6.6772      2.00000
     72      -6.6436      2.00000
     73      -6.5740      2.00000
     74      -6.5525      2.00000
     75      -6.4766      2.00000
     76      -6.4279      2.00000
     77      -6.3220      2.00000
     78      -6.3072      2.00000
     79      -6.2450      2.00000
     80      -6.2015      2.00000
     81      -5.9880      2.00000
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     83      -5.8105      2.00000
     84      -5.7750      2.00000
     85      -5.6397      2.00000
     86      -5.6071      2.00000
     87      -5.5739      2.00000
     88      -5.5396      2.00000
     89      -5.5027      2.00000
     90      -5.4827      2.00000
     91      -5.4148      2.00000
     92      -5.3651      2.00000
     93      -5.2204      2.00000
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     95      -5.1143      2.00000
     96      -5.1005      2.00000
     97      -4.8877      2.00000
     98      -4.8292      2.00000
     99      -4.7757      2.00000
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    110      -4.2480      2.00000
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    150      -1.1689      2.00000
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    153      -0.9587      2.00069
    154      -0.8920      2.01197
    155      -0.8307      2.05762
    156      -0.7745      2.02651
    157       3.5954      0.00000
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    185       7.6665      0.00000
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    187       7.8541      0.00000
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    190       8.0730      0.00000
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    192       8.2202      0.00000
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    194       8.3693      0.00000
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    207       9.5083      0.00000
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    209       9.6595      0.00000
    210       9.7480      0.00000
    211       9.8132      0.00000
    212       9.8991      0.00000
    213       9.9844      0.00000
    214      10.0331      0.00000
    215      10.1079      0.00000
    216      10.1505      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0435      2.00000
      2     -22.0050      2.00000
      3     -21.9831      2.00000
      4     -21.9606      2.00000
      5     -21.8563      2.00000
      6     -21.8535      2.00000
      7     -21.8360      2.00000
      8     -21.8296      2.00000
      9     -21.8069      2.00000
     10     -21.7995      2.00000
     11     -21.7814      2.00000
     12     -21.7715      2.00000
     13     -20.0557      2.00000
     14     -20.0372      2.00000
     15     -20.0337      2.00000
     16     -20.0321      2.00000
     17     -19.8040      2.00000
     18     -19.7604      2.00000
     19     -19.7132      2.00000
     20     -19.6911      2.00000
     21     -19.5783      2.00000
     22     -19.5605      2.00000
     23     -19.5502      2.00000
     24     -19.5418      2.00000
     25     -19.5151      2.00000
     26     -19.4887      2.00000
     27     -19.4730      2.00000
     28     -19.4717      2.00000
     29     -14.4668      2.00000
     30     -14.4648      2.00000
     31     -14.4629      2.00000
     32     -14.4397      2.00000
     33      -9.9206      2.00000
     34      -9.8907      2.00000
     35      -9.8383      2.00000
     36      -9.8095      2.00000
     37      -9.7193      2.00000
     38      -9.6565      2.00000
     39      -9.6427      2.00000
     40      -9.6181      2.00000
     41      -9.2395      2.00000
     42      -9.1815      2.00000
     43      -9.0573      2.00000
     44      -9.0249      2.00000
     45      -8.6116      2.00000
     46      -8.6022      2.00000
     47      -8.5874      2.00000
     48      -8.5771      2.00000
     49      -8.4783      2.00000
     50      -8.4174      2.00000
     51      -8.3022      2.00000
     52      -8.2635      2.00000
     53      -8.2463      2.00000
     54      -8.1918      2.00000
     55      -8.1114      2.00000
     56      -7.9653      2.00000
     57      -7.5916      2.00000
     58      -7.5273      2.00000
     59      -7.4518      2.00000
     60      -7.4185      2.00000
     61      -7.4181      2.00000
     62      -7.3909      2.00000
     63      -7.3864      2.00000
     64      -7.3545      2.00000
     65      -7.1423      2.00000
     66      -7.1287      2.00000
     67      -7.0784      2.00000
     68      -7.0563      2.00000
     69      -6.7817      2.00000
     70      -6.7296      2.00000
     71      -6.6825      2.00000
     72      -6.6355      2.00000
     73      -6.5879      2.00000
     74      -6.5621      2.00000
     75      -6.4212      2.00000
     76      -6.3946      2.00000
     77      -6.3061      2.00000
     78      -6.2464      2.00000
     79      -6.2124      2.00000
     80      -6.1386      2.00000
     81      -5.9825      2.00000
     82      -5.8487      2.00000
     83      -5.8424      2.00000
     84      -5.7254      2.00000
     85      -5.6859      2.00000
     86      -5.6132      2.00000
     87      -5.5806      2.00000
     88      -5.5554      2.00000
     89      -5.5076      2.00000
     90      -5.4905      2.00000
     91      -5.4278      2.00000
     92      -5.4147      2.00000
     93      -5.1916      2.00000
     94      -5.1577      2.00000
     95      -5.1439      2.00000
     96      -5.0680      2.00000
     97      -4.8648      2.00000
     98      -4.8106      2.00000
     99      -4.7848      2.00000
    100      -4.6894      2.00000
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    103      -4.6231      2.00000
    104      -4.5684      2.00000
    105      -4.5650      2.00000
    106      -4.5115      2.00000
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    108      -4.4375      2.00000
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    116      -3.9777      2.00000
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    157       3.6024      0.00000
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    212      10.0199      0.00000
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    214      10.0990      0.00000
    215      10.1423      0.00000
    216      10.1573      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0173      2.00000
      2     -21.9940      2.00000
      3     -21.9663      2.00000
      4     -21.9527      2.00000
      5     -21.8778      2.00000
      6     -21.8763      2.00000
      7     -21.8424      2.00000
      8     -21.8354      2.00000
      9     -21.8121      2.00000
     10     -21.8012      2.00000
     11     -21.7850      2.00000
     12     -21.7757      2.00000
     13     -20.0542      2.00000
     14     -20.0346      2.00000
     15     -20.0324      2.00000
     16     -20.0317      2.00000
     17     -19.7785      2.00000
     18     -19.7495      2.00000
     19     -19.7002      2.00000
     20     -19.6828      2.00000
     21     -19.6026      2.00000
     22     -19.6014      2.00000
     23     -19.5471      2.00000
     24     -19.5450      2.00000
     25     -19.5060      2.00000
     26     -19.5006      2.00000
     27     -19.4686      2.00000
     28     -19.4639      2.00000
     29     -14.4657      2.00000
     30     -14.4646      2.00000
     31     -14.4635      2.00000
     32     -14.4396      2.00000
     33      -9.8351      2.00000
     34      -9.8052      2.00000
     35      -9.7554      2.00000
     36      -9.7162      2.00000
     37      -9.6377      2.00000
     38      -9.6259      2.00000
     39      -9.5850      2.00000
     40      -9.5594      2.00000
     41      -9.3848      2.00000
     42      -9.2985      2.00000
     43      -9.2659      2.00000
     44      -9.2205      2.00000
     45      -8.7168      2.00000
     46      -8.7062      2.00000
     47      -8.5832      2.00000
     48      -8.5760      2.00000
     49      -8.4121      2.00000
     50      -8.3610      2.00000
     51      -8.3036      2.00000
     52      -8.2809      2.00000
     53      -8.2118      2.00000
     54      -8.1353      2.00000
     55      -8.1177      2.00000
     56      -7.9868      2.00000
     57      -7.5386      2.00000
     58      -7.5193      2.00000
     59      -7.4925      2.00000
     60      -7.4696      2.00000
     61      -7.3987      2.00000
     62      -7.3754      2.00000
     63      -7.3630      2.00000
     64      -7.3445      2.00000
     65      -7.0974      2.00000
     66      -7.0905      2.00000
     67      -7.0725      2.00000
     68      -7.0468      2.00000
     69      -6.7516      2.00000
     70      -6.6865      2.00000
     71      -6.6771      2.00000
     72      -6.6442      2.00000
     73      -6.5738      2.00000
     74      -6.5535      2.00000
     75      -6.4752      2.00000
     76      -6.4280      2.00000
     77      -6.3217      2.00000
     78      -6.3086      2.00000
     79      -6.2437      2.00000
     80      -6.2019      2.00000
     81      -5.9883      2.00000
     82      -5.9257      2.00000
     83      -5.8091      2.00000
     84      -5.7767      2.00000
     85      -5.6379      2.00000
     86      -5.6080      2.00000
     87      -5.5736      2.00000
     88      -5.5393      2.00000
     89      -5.5014      2.00000
     90      -5.4843      2.00000
     91      -5.4155      2.00000
     92      -5.3643      2.00000
     93      -5.2188      2.00000
     94      -5.1630      2.00000
     95      -5.1166      2.00000
     96      -5.0945      2.00000
     97      -4.8851      2.00000
     98      -4.8296      2.00000
     99      -4.7762      2.00000
    100      -4.7374      2.00000
    101      -4.6964      2.00000
    102      -4.6693      2.00000
    103      -4.6251      2.00000
    104      -4.6127      2.00000
    105      -4.5834      2.00000
    106      -4.5135      2.00000
    107      -4.4625      2.00000
    108      -4.4259      2.00000
    109      -4.2658      2.00000
    110      -4.2481      2.00000
    111      -4.2405      2.00000
    112      -4.2163      2.00000
    113      -4.1135      2.00000
    114      -4.0404      2.00000
    115      -4.0110      2.00000
    116      -3.8816      2.00000
    117      -3.3339      2.00000
    118      -3.1308      2.00000
    119      -2.9351      2.00000
    120      -2.8808      2.00000
    121      -2.8040      2.00000
    122      -2.7642      2.00000
    123      -2.6226      2.00000
    124      -2.5358      2.00000
    125      -2.4784      2.00000
    126      -2.4231      2.00000
    127      -2.3660      2.00000
    128      -2.3338      2.00000
    129      -2.2977      2.00000
    130      -2.2733      2.00000
    131      -2.2436      2.00000
    132      -2.2123      2.00000
    133      -2.1744      2.00000
    134      -2.1128      2.00000
    135      -2.0784      2.00000
    136      -2.0484      2.00000
    137      -2.0132      2.00000
    138      -1.9908      2.00000
    139      -1.9609      2.00000
    140      -1.9287      2.00000
    141      -1.8615      2.00000
    142      -1.8010      2.00000
    143      -1.7547      2.00000
    144      -1.7390      2.00000
    145      -1.4842      2.00000
    146      -1.4486      2.00000
    147      -1.3488      2.00000
    148      -1.2881      2.00000
    149      -1.2337      2.00000
    150      -1.1709      2.00000
    151      -1.1344      2.00000
    152      -1.1064      2.00000
    153      -0.9557      2.00080
    154      -0.8937      2.01131
    155      -0.8303      2.05800
    156      -0.7748      2.02765
    157       3.5954      0.00000
    158       3.6406      0.00000
    159       3.7018      0.00000
    160       3.7620      0.00000
    161       3.8257      0.00000
    162       3.8753      0.00000
    163       3.9051      0.00000
    164       3.9479      0.00000
    165       4.1307      0.00000
    166       4.2148      0.00000
    167       4.2622      0.00000
    168       4.3311      0.00000
    169       5.0678      0.00000
    170       5.4359      0.00000
    171       5.5023      0.00000
    172       5.7122      0.00000
    173       5.8469      0.00000
    174       5.9908      0.00000
    175       6.0465      0.00000
    176       6.1675      0.00000
    177       6.3477      0.00000
    178       6.3975      0.00000
    179       6.4646      0.00000
    180       6.6032      0.00000
    181       7.0543      0.00000
    182       7.1062      0.00000
    183       7.2698      0.00000
    184       7.3410      0.00000
    185       7.6646      0.00000
    186       7.7677      0.00000
    187       7.8546      0.00000
    188       7.9530      0.00000
    189       8.0357      0.00000
    190       8.0697      0.00000
    191       8.1380      0.00000
    192       8.2220      0.00000
    193       8.3427      0.00000
    194       8.3711      0.00000
    195       8.4309      0.00000
    196       8.4813      0.00000
    197       8.6125      0.00000
    198       8.6648      0.00000
    199       8.8263      0.00000
    200       8.9426      0.00000
    201       9.0509      0.00000
    202       9.1120      0.00000
    203       9.1616      0.00000
    204       9.2726      0.00000
    205       9.3057      0.00000
    206       9.4088      0.00000
    207       9.5089      0.00000
    208       9.5728      0.00000
    209       9.6598      0.00000
    210       9.7462      0.00000
    211       9.8138      0.00000
    212       9.8980      0.00000
    213       9.9856      0.00000
    214      10.0321      0.00000
    215      10.1071      0.00000
    216      10.1507      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0391      2.00000
      2     -22.0121      2.00000
      3     -21.9332      2.00000
      4     -21.9312      2.00000
      5     -21.9003      2.00000
      6     -21.8935      2.00000
      7     -21.8295      2.00000
      8     -21.8238      2.00000
      9     -21.8068      2.00000
     10     -21.7990      2.00000
     11     -21.7886      2.00000
     12     -21.7738      2.00000
     13     -20.0544      2.00000
     14     -20.0350      2.00000
     15     -20.0324      2.00000
     16     -20.0317      2.00000
     17     -19.8133      2.00000
     18     -19.7784      2.00000
     19     -19.6555      2.00000
     20     -19.6465      2.00000
     21     -19.6375      2.00000
     22     -19.6327      2.00000
     23     -19.5344      2.00000
     24     -19.5309      2.00000
     25     -19.4987      2.00000
     26     -19.4779      2.00000
     27     -19.4729      2.00000
     28     -19.4710      2.00000
     29     -14.4667      2.00000
     30     -14.4648      2.00000
     31     -14.4628      2.00000
     32     -14.4397      2.00000
     33      -9.8449      2.00000
     34      -9.7948      2.00000
     35      -9.7737      2.00000
     36      -9.7057      2.00000
     37      -9.6740      2.00000
     38      -9.6377      2.00000
     39      -9.5738      2.00000
     40      -9.5265      2.00000
     41      -9.4224      2.00000
     42      -9.2920      2.00000
     43      -9.2448      2.00000
     44      -9.2039      2.00000
     45      -8.7068      2.00000
     46      -8.6961      2.00000
     47      -8.5774      2.00000
     48      -8.5738      2.00000
     49      -8.4451      2.00000
     50      -8.4302      2.00000
     51      -8.2665      2.00000
     52      -8.2611      2.00000
     53      -8.2162      2.00000
     54      -8.1848      2.00000
     55      -8.0538      2.00000
     56      -7.9392      2.00000
     57      -7.5539      2.00000
     58      -7.5181      2.00000
     59      -7.4886      2.00000
     60      -7.4621      2.00000
     61      -7.4224      2.00000
     62      -7.3793      2.00000
     63      -7.3587      2.00000
     64      -7.3420      2.00000
     65      -7.1009      2.00000
     66      -7.0984      2.00000
     67      -7.0722      2.00000
     68      -7.0359      2.00000
     69      -6.7295      2.00000
     70      -6.6740      2.00000
     71      -6.6706      2.00000
     72      -6.6210      2.00000
     73      -6.5948      2.00000
     74      -6.5831      2.00000
     75      -6.4883      2.00000
     76      -6.4842      2.00000
     77      -6.3043      2.00000
     78      -6.2996      2.00000
     79      -6.2248      2.00000
     80      -6.2182      2.00000
     81      -6.0011      2.00000
     82      -5.9195      2.00000
     83      -5.7774      2.00000
     84      -5.7486      2.00000
     85      -5.6516      2.00000
     86      -5.5914      2.00000
     87      -5.5781      2.00000
     88      -5.5470      2.00000
     89      -5.5102      2.00000
     90      -5.4600      2.00000
     91      -5.4112      2.00000
     92      -5.3719      2.00000
     93      -5.2087      2.00000
     94      -5.1899      2.00000
     95      -5.0987      2.00000
     96      -5.0871      2.00000
     97      -4.8518      2.00000
     98      -4.8295      2.00000
     99      -4.7702      2.00000
    100      -4.7233      2.00000
    101      -4.6752      2.00000
    102      -4.6627      2.00000
    103      -4.6120      2.00000
    104      -4.5612      2.00000
    105      -4.5479      2.00000
    106      -4.5123      2.00000
    107      -4.4851      2.00000
    108      -4.4489      2.00000
    109      -4.2618      2.00000
    110      -4.2403      2.00000
    111      -4.2056      2.00000
    112      -4.2027      2.00000
    113      -4.1588      2.00000
    114      -4.0602      2.00000
    115      -4.0583      2.00000
    116      -4.0018      2.00000
    117      -3.4898      2.00000
    118      -3.2127      2.00000
    119      -3.0634      2.00000
    120      -2.9918      2.00000
    121      -2.6185      2.00000
    122      -2.6125      2.00000
    123      -2.5436      2.00000
    124      -2.5340      2.00000
    125      -2.4466      2.00000
    126      -2.4231      2.00000
    127      -2.4094      2.00000
    128      -2.3031      2.00000
    129      -2.3021      2.00000
    130      -2.2637      2.00000
    131      -2.2497      2.00000
    132      -2.1938      2.00000
    133      -2.1836      2.00000
    134      -2.1644      2.00000
    135      -2.1167      2.00000
    136      -2.1048      2.00000
    137      -2.0172      2.00000
    138      -2.0168      2.00000
    139      -1.9467      2.00000
    140      -1.9213      2.00000
    141      -1.8354      2.00000
    142      -1.8183      2.00000
    143      -1.7751      2.00000
    144      -1.7219      2.00000
    145      -1.4773      2.00000
    146      -1.4487      2.00000
    147      -1.2761      2.00000
    148      -1.2676      2.00000
    149      -1.1795      2.00000
    150      -1.1456      2.00000
    151      -1.0654      2.00000
    152      -1.0290      2.00001
    153      -1.0078      2.00004
    154      -0.8854      2.01496
    155      -0.8641      2.02832
    156      -0.8235      2.06345
    157       3.5483      0.00000
    158       3.5728      0.00000
    159       3.7215      0.00000
    160       3.7606      0.00000
    161       3.8020      0.00000
    162       3.8604      0.00000
    163       3.9232      0.00000
    164       3.9590      0.00000
    165       4.1969      0.00000
    166       4.2070      0.00000
    167       4.2897      0.00000
    168       4.3674      0.00000
    169       4.9101      0.00000
    170       5.3489      0.00000
    171       5.5829      0.00000
    172       5.7693      0.00000
    173       6.0285      0.00000
    174       6.1439      0.00000
    175       6.1586      0.00000
    176       6.3186      0.00000
    177       6.3372      0.00000
    178       6.4094      0.00000
    179       6.5766      0.00000
    180       6.7147      0.00000
    181       6.9489      0.00000
    182       6.9747      0.00000
    183       7.1222      0.00000
    184       7.1966      0.00000
    185       7.6631      0.00000
    186       7.6817      0.00000
    187       7.8117      0.00000
    188       7.9198      0.00000
    189       7.9341      0.00000
    190       8.0572      0.00000
    191       8.0928      0.00000
    192       8.1268      0.00000
    193       8.2273      0.00000
    194       8.2416      0.00000
    195       8.3964      0.00000
    196       8.5090      0.00000
    197       8.5423      0.00000
    198       8.6679      0.00000
    199       8.8087      0.00000
    200       8.8967      0.00000
    201       8.8993      0.00000
    202       9.0825      0.00000
    203       9.1788      0.00000
    204       9.2007      0.00000
    205       9.2531      0.00000
    206       9.4707      0.00000
    207       9.5533      0.00000
    208       9.6809      0.00000
    209       9.7510      0.00000
    210       9.8027      0.00000
    211       9.8816      0.00000
    212       9.9201      0.00000
    213       9.9886      0.00000
    214      10.0904      0.00000
    215      10.1232      0.00000
    216      10.2155      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0173      2.00000
      2     -21.9940      2.00000
      3     -21.9663      2.00000
      4     -21.9526      2.00000
      5     -21.8783      2.00000
      6     -21.8757      2.00000
      7     -21.8426      2.00000
      8     -21.8352      2.00000
      9     -21.8121      2.00000
     10     -21.8012      2.00000
     11     -21.7851      2.00000
     12     -21.7757      2.00000
     13     -20.0542      2.00000
     14     -20.0342      2.00000
     15     -20.0326      2.00000
     16     -20.0318      2.00000
     17     -19.7785      2.00000
     18     -19.7495      2.00000
     19     -19.7002      2.00000
     20     -19.6828      2.00000
     21     -19.6027      2.00000
     22     -19.6013      2.00000
     23     -19.5472      2.00000
     24     -19.5450      2.00000
     25     -19.5061      2.00000
     26     -19.5006      2.00000
     27     -19.4686      2.00000
     28     -19.4638      2.00000
     29     -14.4657      2.00000
     30     -14.4645      2.00000
     31     -14.4636      2.00000
     32     -14.4396      2.00000
     33      -9.8351      2.00000
     34      -9.8057      2.00000
     35      -9.7554      2.00000
     36      -9.7152      2.00000
     37      -9.6379      2.00000
     38      -9.6261      2.00000
     39      -9.5853      2.00000
     40      -9.5591      2.00000
     41      -9.3850      2.00000
     42      -9.2986      2.00000
     43      -9.2661      2.00000
     44      -9.2202      2.00000
     45      -8.7167      2.00000
     46      -8.7062      2.00000
     47      -8.5832      2.00000
     48      -8.5760      2.00000
     49      -8.4110      2.00000
     50      -8.3634      2.00000
     51      -8.3047      2.00000
     52      -8.2778      2.00000
     53      -8.2110      2.00000
     54      -8.1403      2.00000
     55      -8.1138      2.00000
     56      -7.9872      2.00000
     57      -7.5386      2.00000
     58      -7.5192      2.00000
     59      -7.4928      2.00000
     60      -7.4695      2.00000
     61      -7.3983      2.00000
     62      -7.3755      2.00000
     63      -7.3630      2.00000
     64      -7.3446      2.00000
     65      -7.0956      2.00000
     66      -7.0901      2.00000
     67      -7.0757      2.00000
     68      -7.0458      2.00000
     69      -6.7511      2.00000
     70      -6.6866      2.00000
     71      -6.6775      2.00000
     72      -6.6443      2.00000
     73      -6.5733      2.00000
     74      -6.5544      2.00000
     75      -6.4764      2.00000
     76      -6.4269      2.00000
     77      -6.3216      2.00000
     78      -6.3088      2.00000
     79      -6.2438      2.00000
     80      -6.2015      2.00000
     81      -5.9873      2.00000
     82      -5.9259      2.00000
     83      -5.8099      2.00000
     84      -5.7775      2.00000
     85      -5.6386      2.00000
     86      -5.6062      2.00000
     87      -5.5727      2.00000
     88      -5.5396      2.00000
     89      -5.5028      2.00000
     90      -5.4834      2.00000
     91      -5.4146      2.00000
     92      -5.3653      2.00000
     93      -5.2218      2.00000
     94      -5.1600      2.00000
     95      -5.1140      2.00000
     96      -5.0972      2.00000
     97      -4.8860      2.00000
     98      -4.8297      2.00000
     99      -4.7751      2.00000
    100      -4.7376      2.00000
    101      -4.6965      2.00000
    102      -4.6691      2.00000
    103      -4.6252      2.00000
    104      -4.6127      2.00000
    105      -4.5833      2.00000
    106      -4.5138      2.00000
    107      -4.4625      2.00000
    108      -4.4258      2.00000
    109      -4.2660      2.00000
    110      -4.2482      2.00000
    111      -4.2400      2.00000
    112      -4.2165      2.00000
    113      -4.1134      2.00000
    114      -4.0407      2.00000
    115      -4.0109      2.00000
    116      -3.8815      2.00000
    117      -3.3338      2.00000
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    124      -2.5362      2.00000
    125      -2.4784      2.00000
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    128      -2.3337      2.00000
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    130      -2.2732      2.00000
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    132      -2.2124      2.00000
    133      -2.1745      2.00000
    134      -2.1128      2.00000
    135      -2.0781      2.00000
    136      -2.0489      2.00000
    137      -2.0134      2.00000
    138      -1.9909      2.00000
    139      -1.9609      2.00000
    140      -1.9283      2.00000
    141      -1.8613      2.00000
    142      -1.8007      2.00000
    143      -1.7553      2.00000
    144      -1.7387      2.00000
    145      -1.4836      2.00000
    146      -1.4493      2.00000
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    150      -1.1692      2.00000
    151      -1.1360      2.00000
    152      -1.1066      2.00000
    153      -0.9557      2.00081
    154      -0.8929      2.01162
    155      -0.8305      2.05781
    156      -0.7751      2.02842
    157       3.5954      0.00000
    158       3.6407      0.00000
    159       3.7016      0.00000
    160       3.7619      0.00000
    161       3.8258      0.00000
    162       3.8758      0.00000
    163       3.9048      0.00000
    164       3.9477      0.00000
    165       4.1306      0.00000
    166       4.2150      0.00000
    167       4.2623      0.00000
    168       4.3310      0.00000
    169       5.0673      0.00000
    170       5.4364      0.00000
    171       5.5037      0.00000
    172       5.7105      0.00000
    173       5.8479      0.00000
    174       5.9919      0.00000
    175       6.0459      0.00000
    176       6.1660      0.00000
    177       6.3449      0.00000
    178       6.3993      0.00000
    179       6.4612      0.00000
    180       6.6080      0.00000
    181       7.0578      0.00000
    182       7.1049      0.00000
    183       7.2684      0.00000
    184       7.3399      0.00000
    185       7.6666      0.00000
    186       7.7655      0.00000
    187       7.8562      0.00000
    188       7.9520      0.00000
    189       8.0356      0.00000
    190       8.0681      0.00000
    191       8.1401      0.00000
    192       8.2219      0.00000
    193       8.3451      0.00000
    194       8.3704      0.00000
    195       8.4289      0.00000
    196       8.4801      0.00000
    197       8.6136      0.00000
    198       8.6669      0.00000
    199       8.8247      0.00000
    200       8.9369      0.00000
    201       9.0495      0.00000
    202       9.1142      0.00000
    203       9.1673      0.00000
    204       9.2780      0.00000
    205       9.3014      0.00000
    206       9.4115      0.00000
    207       9.5055      0.00000
    208       9.5686      0.00000
    209       9.6600      0.00000
    210       9.7436      0.00000
    211       9.8149      0.00000
    212       9.9000      0.00000
    213       9.9876      0.00000
    214      10.0326      0.00000
    215      10.1090      0.00000
    216      10.1486      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0172      2.00000
      2     -21.9942      2.00000
      3     -21.9661      2.00000
      4     -21.9528      2.00000
      5     -21.8779      2.00000
      6     -21.8760      2.00000
      7     -21.8423      2.00000
      8     -21.8355      2.00000
      9     -21.8121      2.00000
     10     -21.8011      2.00000
     11     -21.7851      2.00000
     12     -21.7757      2.00000
     13     -20.0541      2.00000
     14     -20.0343      2.00000
     15     -20.0328      2.00000
     16     -20.0317      2.00000
     17     -19.7784      2.00000
     18     -19.7497      2.00000
     19     -19.7000      2.00000
     20     -19.6831      2.00000
     21     -19.6024      2.00000
     22     -19.6014      2.00000
     23     -19.5471      2.00000
     24     -19.5451      2.00000
     25     -19.5060      2.00000
     26     -19.5006      2.00000
     27     -19.4686      2.00000
     28     -19.4638      2.00000
     29     -14.4657      2.00000
     30     -14.4645      2.00000
     31     -14.4636      2.00000
     32     -14.4396      2.00000
     33      -9.8352      2.00000
     34      -9.8054      2.00000
     35      -9.7557      2.00000
     36      -9.7151      2.00000
     37      -9.6378      2.00000
     38      -9.6263      2.00000
     39      -9.5854      2.00000
     40      -9.5591      2.00000
     41      -9.3848      2.00000
     42      -9.2990      2.00000
     43      -9.2656      2.00000
     44      -9.2202      2.00000
     45      -8.7178      2.00000
     46      -8.7051      2.00000
     47      -8.5843      2.00000
     48      -8.5747      2.00000
     49      -8.4128      2.00000
     50      -8.3597      2.00000
     51      -8.3066      2.00000
     52      -8.2780      2.00000
     53      -8.2156      2.00000
     54      -8.1345      2.00000
     55      -8.1136      2.00000
     56      -7.9890      2.00000
     57      -7.5384      2.00000
     58      -7.5191      2.00000
     59      -7.4925      2.00000
     60      -7.4697      2.00000
     61      -7.3985      2.00000
     62      -7.3757      2.00000
     63      -7.3629      2.00000
     64      -7.3444      2.00000
     65      -7.0970      2.00000
     66      -7.0896      2.00000
     67      -7.0754      2.00000
     68      -7.0451      2.00000
     69      -6.7509      2.00000
     70      -6.6882      2.00000
     71      -6.6771      2.00000
     72      -6.6436      2.00000
     73      -6.5736      2.00000
     74      -6.5528      2.00000
     75      -6.4760      2.00000
     76      -6.4292      2.00000
     77      -6.3217      2.00000
     78      -6.3074      2.00000
     79      -6.2446      2.00000
     80      -6.2015      2.00000
     81      -5.9881      2.00000
     82      -5.9257      2.00000
     83      -5.8099      2.00000
     84      -5.7751      2.00000
     85      -5.6390      2.00000
     86      -5.6067      2.00000
     87      -5.5732      2.00000
     88      -5.5393      2.00000
     89      -5.5031      2.00000
     90      -5.4847      2.00000
     91      -5.4166      2.00000
     92      -5.3648      2.00000
     93      -5.2162      2.00000
     94      -5.1582      2.00000
     95      -5.1169      2.00000
     96      -5.0969      2.00000
     97      -4.8877      2.00000
     98      -4.8292      2.00000
     99      -4.7759      2.00000
    100      -4.7382      2.00000
    101      -4.6965      2.00000
    102      -4.6688      2.00000
    103      -4.6249      2.00000
    104      -4.6127      2.00000
    105      -4.5834      2.00000
    106      -4.5137      2.00000
    107      -4.4625      2.00000
    108      -4.4260      2.00000
    109      -4.2659      2.00000
    110      -4.2483      2.00000
    111      -4.2407      2.00000
    112      -4.2162      2.00000
    113      -4.1146      2.00000
    114      -4.0401      2.00000
    115      -4.0097      2.00000
    116      -3.8814      2.00000
    117      -3.3338      2.00000
    118      -3.1312      2.00000
    119      -2.9349      2.00000
    120      -2.8808      2.00000
    121      -2.8042      2.00000
    122      -2.7641      2.00000
    123      -2.6223      2.00000
    124      -2.5356      2.00000
    125      -2.4784      2.00000
    126      -2.4231      2.00000
    127      -2.3663      2.00000
    128      -2.3338      2.00000
    129      -2.2977      2.00000
    130      -2.2731      2.00000
    131      -2.2433      2.00000
    132      -2.2122      2.00000
    133      -2.1745      2.00000
    134      -2.1130      2.00000
    135      -2.0786      2.00000
    136      -2.0487      2.00000
    137      -2.0133      2.00000
    138      -1.9909      2.00000
    139      -1.9610      2.00000
    140      -1.9288      2.00000
    141      -1.8614      2.00000
    142      -1.8005      2.00000
    143      -1.7550      2.00000
    144      -1.7389      2.00000
    145      -1.4832      2.00000
    146      -1.4495      2.00000
    147      -1.3476      2.00000
    148      -1.2897      2.00000
    149      -1.2340      2.00000
    150      -1.1693      2.00000
    151      -1.1358      2.00000
    152      -1.1055      2.00000
    153      -0.9570      2.00075
    154      -0.8919      2.01204
    155      -0.8315      2.05696
    156      -0.7744      2.02637
    157       3.5955      0.00000
    158       3.6405      0.00000
    159       3.7019      0.00000
    160       3.7619      0.00000
    161       3.8257      0.00000
    162       3.8754      0.00000
    163       3.9051      0.00000
    164       3.9478      0.00000
    165       4.1305      0.00000
    166       4.2149      0.00000
    167       4.2624      0.00000
    168       4.3310      0.00000
    169       5.0679      0.00000
    170       5.4356      0.00000
    171       5.5024      0.00000
    172       5.7112      0.00000
    173       5.8476      0.00000
    174       5.9902      0.00000
    175       6.0479      0.00000
    176       6.1692      0.00000
    177       6.3468      0.00000
    178       6.3967      0.00000
    179       6.4619      0.00000
    180       6.6050      0.00000
    181       7.0560      0.00000
    182       7.1056      0.00000
    183       7.2697      0.00000
    184       7.3405      0.00000
    185       7.6682      0.00000
    186       7.7640      0.00000
    187       7.8552      0.00000
    188       7.9532      0.00000
    189       8.0363      0.00000
    190       8.0698      0.00000
    191       8.1382      0.00000
    192       8.2174      0.00000
    193       8.3449      0.00000
    194       8.3698      0.00000
    195       8.4334      0.00000
    196       8.4774      0.00000
    197       8.6163      0.00000
    198       8.6656      0.00000
    199       8.8261      0.00000
    200       8.9436      0.00000
    201       9.0452      0.00000
    202       9.1133      0.00000
    203       9.1665      0.00000
    204       9.2740      0.00000
    205       9.3011      0.00000
    206       9.4101      0.00000
    207       9.5101      0.00000
    208       9.5699      0.00000
    209       9.6619      0.00000
    210       9.7450      0.00000
    211       9.8137      0.00000
    212       9.8995      0.00000
    213       9.9864      0.00000
    214      10.0294      0.00000
    215      10.1082      0.00000
    216      10.1496      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.967 -15.842   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.842  19.380  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.511  -0.017  -0.070  11.625   0.022   0.094
  0.037  -0.046  -0.017  -9.409  -0.029   0.022  11.488   0.040
  0.031  -0.039  -0.070  -0.029  -9.405   0.094   0.040  11.483
 -0.127   0.162  11.625   0.022   0.094 -14.097  -0.029  -0.126
 -0.046   0.059   0.022  11.488   0.040  -0.029 -13.915  -0.054
 -0.039   0.049   0.094   0.040  11.483  -0.126  -0.054 -13.907
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.128
 17        1.570   3.562   0.000   5.131
 18        1.570   3.562   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.562   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.617   0.080   0.000   0.697
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.612   0.081   0.000   0.694
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.217   2.758   0.000   3.975
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.644   0.000   3.876
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.936 131.258  39.663 249.857

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.75: real time    3.76
    STRESS:  cpu time    7.52: real time    7.52
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3833.70151 -2966.76558 -3818.86732     0.37827     0.55772     0.67334
  Hartree  3196.67224  3660.55152  3275.23573     0.16167     0.28755     0.51624
  E(xc)   -1437.38450 -1434.98697 -1436.86114     0.00022     0.00030     0.00077
  Local   -3196.14426 -4498.26086 -3309.86112    -0.47722    -0.76882    -1.14141
  n-local  -948.31175  -979.32880  -965.20655    -0.00322    -0.00412     0.03017
  augment   313.68593   319.29803   317.86073    -0.00099    -0.00160    -0.00427
  Kinetic  5261.00124  5254.31395  5293.20496    -0.02123    -0.05105    -0.16320
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.01113     0.01504     0.69903     0.03750     0.01997    -0.08835
  in kB       2.12003     0.03152     1.46566     0.07862     0.04187    -0.18524
  external pressure =        1.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E+03 -.910E+02 -.114E+03   -.883E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.757E-03 0.345E-03 0.872E-03
   -.100E+03 0.910E+02 -.114E+03   0.884E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.165E-04 0.173E-03 -.745E-04
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.844E-03 0.156E-03 0.164E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.367E-03 0.295E-04 -.381E-03
   0.833E+02 -.986E+02 -.105E+03   -.122E+03 0.911E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   -.965E-04 0.385E-03 0.916E-03
   -.834E+02 0.987E+02 -.105E+03   0.123E+03 -.913E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.349E-03 -.214E-03 -.172E-03
   0.834E+02 0.987E+02 -.105E+03   -.123E+03 -.912E+02 0.117E+03   0.392E+02 -.745E+01 -.117E+02   -.139E-03 0.411E-03 0.148E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.609E-03 0.185E-04 -.319E-03
   -.758E+02 -.889E+02 0.126E+03   0.112E+03 0.769E+02 -.145E+03   -.364E+02 0.121E+02 0.195E+02   -.359E-03 -.276E-03 0.194E-03
   0.757E+02 0.889E+02 0.126E+03   -.112E+03 -.768E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.672E-03 -.174E-04 -.783E-04
   -.758E+02 0.889E+02 0.126E+03   0.112E+03 -.768E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.568E-03 0.184E-03 0.420E-03
   0.759E+02 -.891E+02 0.126E+03   -.112E+03 0.770E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.160E-02 -.286E-04 0.172E-04
   -.641E+02 -.753E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.292E-03 0.174E-04 0.326E-03
   0.641E+02 0.752E+02 0.128E+03   -.471E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.209E-04 0.138E-04 0.681E-04
   -.641E+02 0.752E+02 0.128E+03   0.471E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   -.114E-03 0.208E-04 0.191E-03
   0.642E+02 -.753E+02 0.128E+03   -.473E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.385E-03 0.202E-03 -.664E-03
   -.819E+02 -.160E+03 -.488E+01   0.912E+02 0.183E+03 -.287E+02   -.931E+01 -.228E+02 0.335E+02   -.566E-03 -.434E-03 0.158E-03
   0.820E+02 0.160E+03 -.480E+01   -.913E+02 -.183E+03 -.287E+02   0.931E+01 0.228E+02 0.335E+02   -.668E-03 -.872E-04 -.301E-03
   -.820E+02 0.160E+03 -.488E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.408E-03 -.671E-03 0.308E-03
   0.820E+02 -.160E+03 -.478E+01   -.913E+02 0.183E+03 -.288E+02   0.931E+01 -.228E+02 0.335E+02   0.480E-03 0.121E-03 -.125E-03
   0.993E+01 -.161E+03 0.407E+01   -.198E+02 0.185E+03 0.298E+02   0.984E+01 -.245E+02 -.338E+02   -.900E-03 -.251E-03 -.211E-03
   -.995E+01 0.161E+03 0.418E+01   0.198E+02 -.185E+03 0.297E+02   -.983E+01 0.245E+02 -.339E+02   -.372E-03 0.133E-03 0.834E-04
   0.998E+01 0.161E+03 0.402E+01   -.198E+02 -.185E+03 0.298E+02   0.984E+01 0.245E+02 -.338E+02   0.985E-03 -.308E-03 -.371E-03
   -.996E+01 -.161E+03 0.419E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   0.427E-03 -.119E-03 0.145E-03
   -.588E+02 0.811E+02 0.410E+02   0.632E+02 -.861E+02 -.450E+02   -.439E+01 0.493E+01 0.395E+01   -.334E-03 0.333E-03 0.503E-03
   0.587E+02 -.811E+02 0.411E+02   -.631E+02 0.860E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.244E-04 0.141E-03 -.983E-04
   -.587E+02 -.811E+02 0.411E+02   0.631E+02 0.860E+02 -.450E+02   -.439E+01 -.494E+01 0.395E+01   0.157E-03 -.477E-04 0.307E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.210E-03 -.306E-03 -.433E-03
   0.425E+02 0.387E+02 -.921E+02   -.455E+02 -.422E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   -.126E-03 -.919E-04 0.942E-04
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.110E-03 0.129E-04 0.129E-03
   0.425E+02 -.388E+02 -.920E+02   -.455E+02 0.422E+02 0.984E+02   0.301E+01 -.343E+01 -.637E+01   0.367E-03 -.466E-04 0.565E-04
   -.424E+02 0.387E+02 -.921E+02   0.454E+02 -.422E+02 0.985E+02   -.301E+01 0.343E+01 -.637E+01   0.629E-03 0.360E-03 -.863E-04
   -.271E+02 0.110E+03 -.474E+01   0.273E+02 -.118E+03 0.459E+01   -.290E+00 0.777E+01 0.151E+00   -.507E-03 -.108E-03 0.812E-04
   0.271E+02 -.110E+03 -.465E+01   -.274E+02 0.118E+03 0.450E+01   0.289E+00 -.777E+01 0.151E+00   -.267E-03 -.435E-05 -.144E-03
   -.271E+02 -.110E+03 -.474E+01   0.274E+02 0.118E+03 0.459E+01   -.290E+00 -.777E+01 0.152E+00   0.368E-03 -.105E-03 0.114E-03
   0.271E+02 0.110E+03 -.464E+01   -.274E+02 -.118E+03 0.449E+01   0.289E+00 0.777E+01 0.151E+00   0.221E-03 0.378E-04 -.128E-03
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.869E-04 0.247E-04 0.441E-04
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.393E-04 -.718E-05 0.447E-05
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   0.794E-04 -.765E-05 0.817E-04
   0.327E+02 0.361E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   0.300E-04 -.110E-03 -.122E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.466E+01   -.776E-04 -.638E-04 0.107E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.504E+02   -.222E+01 -.247E+01 -.466E+01   0.583E-05 -.104E-04 0.934E-05
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.232E+02 0.504E+02   0.222E+01 -.247E+01 -.466E+01   0.697E-04 -.248E-04 0.324E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.604E-05 0.729E-04 -.108E-03
   -.709E+01 0.548E+02 -.760E+00   0.740E+01 -.604E+02 0.662E+00   -.312E+00 0.569E+01 0.947E-01   -.126E-03 0.406E-04 0.766E-05
   0.709E+01 -.548E+02 -.737E+00   -.740E+01 0.604E+02 0.639E+00   0.312E+00 -.569E+01 0.946E-01   -.630E-04 0.245E-05 -.878E-05
   -.709E+01 -.548E+02 -.761E+00   0.740E+01 0.604E+02 0.663E+00   -.312E+00 -.569E+01 0.948E-01   0.119E-03 0.422E-04 -.387E-05
   0.709E+01 0.548E+02 -.735E+00   -.740E+01 -.604E+02 0.637E+00   0.312E+00 0.569E+01 0.946E-01   0.600E-04 0.130E-04 -.167E-04
   -.118E+02 -.279E+02 0.234E+02   0.123E+02 0.338E+02 -.260E+02   -.507E+00 -.593E+01 0.257E+01   0.331E-04 -.479E-03 0.198E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.856E-04 -.481E-05 -.706E-04
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.668E-04 -.344E-04 0.280E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.832E-04 -.106E-05 -.632E-04
   0.353E+01 0.244E+02 0.305E+02   -.279E+01 -.290E+02 -.353E+02   -.724E+00 0.465E+01 0.479E+01   0.509E-05 0.363E-03 0.399E-03
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.100E-03 -.283E-04 -.583E-04
   0.361E+01 -.243E+02 0.305E+02   -.288E+01 0.290E+02 -.352E+02   -.728E+00 -.464E+01 0.479E+01   -.435E-04 0.299E-04 0.235E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.582E-04 0.232E-04 -.306E-04
   -.389E+02 0.800E+00 -.191E+02   0.436E+02 -.179E+01 0.237E+02   -.472E+01 0.994E+00 -.457E+01   -.117E-03 0.777E-04 -.340E-03
   0.389E+02 -.801E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.387E-04 -.209E-05 -.284E-04
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.201E-04 -.391E-05 0.232E-05
   0.389E+02 0.801E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.368E-04 -.497E-05 -.208E-04
   0.219E+02 -.362E+02 -.289E+02   -.227E+02 0.421E+02 0.322E+02   0.821E+00 -.605E+01 -.346E+01   0.391E-03 0.601E-03 -.111E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.533E-04 -.287E-04 -.811E-05
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.141E-03 -.623E-04 0.365E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.501E-04 -.723E-05 -.354E-04
   0.157E+02 0.318E+02 -.306E+02   -.153E+02 -.368E+02 0.350E+02   -.424E+00 0.517E+01 -.462E+01   0.492E-03 -.441E-03 0.348E-04
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.460E-04 0.254E-04 0.242E-04
   0.157E+02 -.323E+02 -.306E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.175E-03 0.683E-04 0.433E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.771E-04 -.172E-04 -.141E-04
   -.520E+02 0.288E+00 0.459E+02   0.571E+02 0.183E+00 -.488E+02   -.502E+01 -.467E+00 0.289E+01   0.393E-03 -.188E-04 -.888E-03
   0.511E+02 -.347E+00 0.464E+02   -.561E+02 -.113E+00 -.494E+02   0.495E+01 0.466E+00 0.294E+01   0.333E-03 -.603E-04 -.343E-03
   -.511E+02 -.347E+00 0.463E+02   0.560E+02 -.113E+00 -.492E+02   -.495E+01 0.466E+00 0.294E+01   -.323E-03 -.102E-04 0.133E-03
   0.511E+02 0.347E+00 0.464E+02   -.561E+02 0.113E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   -.317E-03 0.114E-04 -.219E-03
   0.141E+03 0.203E+02 0.369E+01   -.169E+03 -.253E+02 -.192E+02   0.277E+02 0.499E+01 0.158E+02   0.455E-02 0.657E-03 -.759E-02
   -.140E+03 -.201E+02 0.410E+01   0.168E+03 0.251E+02 -.197E+02   -.275E+02 -.497E+01 0.156E+02   0.244E-03 -.624E-04 -.336E-03
   0.140E+03 -.201E+02 0.400E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.641E-03 0.504E-04 0.195E-03
   -.140E+03 0.201E+02 0.407E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.301E-03 -.720E-05 -.188E-03
   -.309E+02 0.555E+01 -.105E+01   0.303E+02 -.569E+01 0.928E+00   0.641E+00 0.146E+00 0.114E+00   -.126E-02 0.153E-03 0.579E-03
   0.310E+02 -.555E+01 -.110E+01   -.303E+02 0.569E+01 0.984E+00   -.644E+00 -.146E+00 0.114E+00   -.249E-02 -.279E-03 -.771E-03
   -.310E+02 -.555E+01 -.105E+01   0.304E+02 0.569E+01 0.931E+00   0.642E+00 -.146E+00 0.115E+00   0.105E-02 0.325E-04 0.116E-02
   0.310E+02 0.554E+01 -.109E+01   -.304E+02 -.569E+01 0.969E+00   -.638E+00 0.148E+00 0.114E+00   0.151E-02 0.506E-04 -.688E-03
 -----------------------------------------------------------------------------------------------
   -.533E-01 -.143E-01 -.872E+02   -.160E-12 -.285E-12 -.149E-12   0.488E-01 0.134E-01 0.870E+02   0.340E-02 0.545E-03 -.720E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.007582      0.000349      0.001558
      5.85174      4.41008      7.77832         0.008454     -0.000587      0.002921
      7.23227      0.58482      2.05292        -0.008456     -0.000752      0.002649
      1.49040      7.06570      7.77832         0.008150      0.000786      0.002150
      1.17849      1.78907      2.03720        -0.002704      0.005578      0.001747
      7.54419      5.86146      7.76259         0.002348     -0.006430      0.002628
      5.53982      2.03619      2.03720        -0.002184     -0.006856      0.003014
      3.18285      5.61433      7.76259         0.001785      0.006241      0.001660
      3.88750      5.58035      0.47905        -0.001595      0.001347     -0.001693
      4.83517      2.07017      6.20445         0.001159     -0.001077     -0.001028
      8.24884      5.89543      0.47905        -0.000939     -0.001213     -0.001064
      0.47384      1.75509      6.20445        -0.002615      0.005869     -0.003725
      2.19921      7.04183      0.44383         0.003036     -0.000279     -0.001232
      6.52346      0.60869      6.16923        -0.002962      0.000346     -0.000499
      6.56055      4.43396      0.44383         0.003031      0.000367     -0.000704
      2.16213      3.21657      6.16923        -0.004327     -0.001218     -0.000068
      4.95944      4.93485      3.06032         0.001497     -0.004792     -0.004751
      3.76324      2.71567      8.78572        -0.002127      0.004360     -0.006777
      0.59810      6.54093      3.06032         0.001404      0.004870     -0.004641
      8.12457      1.10959      8.78572        -0.001921     -0.004315     -0.006551
      4.40000      4.87738      5.22096        -0.000099     -0.006277      0.002796
      4.32268      2.77314     10.94636         0.000018      0.006367      0.002077
      0.03866      6.59841      5.22096         0.000118      0.004973      0.005280
      8.68401      1.05212     10.94636         0.000047     -0.006379      0.001230
      2.37244      2.12406      1.73943         0.014765     -0.016003     -0.013946
      6.35023      5.52646      7.46483        -0.014743      0.015859     -0.013659
      6.73378      1.70120      1.73943         0.015025      0.017293     -0.013840
      1.98889      5.94933      7.46483        -0.013855     -0.015790     -0.013532
      2.81168      6.04831      0.95156        -0.005630     -0.007389      0.013781
      5.91099      1.60222      6.67695         0.005555      0.007169      0.012810
      7.17302      5.42748      0.95156        -0.005825      0.007115      0.013911
      1.54966      2.22304      6.67695         0.008321     -0.005191      0.013062
      4.70718      4.30298      4.13649        -0.001003      0.015304      0.003703
      4.01549      3.34754      9.86189         0.000972     -0.014566      0.005881
      0.34584      7.17281      4.13649        -0.000533     -0.015265      0.003076
      8.37683      0.47772      9.86189         0.000966      0.014493      0.005867
      2.98832      1.39735      1.17067        -0.000942      0.002099      0.001049
      5.73435      6.25318      6.89606         0.001000     -0.002119      0.001115
      7.34966      2.42791      1.17067        -0.001130     -0.002269      0.001231
      1.37301      5.22261      6.89606         0.001085      0.002286      0.001152
      2.37727      5.57205      1.85315         0.000244      0.001090     -0.000521
      6.34540      2.07847      7.57855        -0.000300     -0.001114     -0.000438
      6.73861      5.90374      1.85315         0.000426     -0.001287     -0.000581
      1.98406      1.74679      7.57855        -0.000337      0.000674     -0.000972
      4.76269      3.19589      4.11436        -0.000050      0.000781     -0.001257
      3.95998      4.45464      9.83976         0.000212     -0.000950     -0.001213
      0.40136      0.62937      4.11436        -0.000414     -0.000974     -0.001031
      8.32132      7.02115      9.83976         0.000177      0.000963     -0.001216
      0.71609      4.85159      3.46300         0.012992      0.001362     -0.004808
      8.00658      2.79893      9.18840         0.000725     -0.002415      0.001517
      5.07743      6.62420      3.46300        -0.000664     -0.002431      0.001398
      3.64524      1.02633      9.18840         0.000799      0.002437      0.001478
      0.74117      3.15247      3.13074         0.014835      0.012962      0.004316
      7.98150      4.49805      8.85614         0.002785     -0.007533      0.007985
      5.10251      0.67279      3.13074        -0.002782     -0.007480      0.007779
      3.62016      6.97773      8.85614         0.002828      0.007568      0.007875
      1.38574      3.72703      4.60455        -0.009077      0.001558      0.001760
      7.33694      3.92350     10.32994         0.002628     -0.002648     -0.006751
      5.74708      0.09823      4.60455        -0.002698     -0.002735     -0.007036
      2.97560      7.55229     10.32994         0.002686      0.002689     -0.006829
      7.95018      4.68042      4.99747         0.010520     -0.098418     -0.092165
      0.77249      2.97011     10.72287        -0.003657      0.003893     -0.001487
      3.58884      6.79537      4.99747         0.003660      0.003904     -0.001564
      5.13383      0.85515     10.72287        -0.003593     -0.003819     -0.001534
      8.13240      3.03149      5.17369        -0.020844      0.109101     -0.139603
      0.59027      4.61903     10.89909         0.000622     -0.006766     -0.003750
      3.77106      0.79377      5.17369        -0.000552     -0.006864     -0.003857
      4.95161      6.85675     10.89909         0.000669      0.006750     -0.003818
      0.63090      3.88174      3.88237         0.072975      0.003499     -0.070730
      8.09177      3.76879      9.60776        -0.009192      0.005282     -0.001252
      4.99224      7.59405      3.88237         0.009318      0.005345     -0.001462
      3.73043      0.05648      9.60776        -0.009282     -0.005335     -0.001198
      8.04581      3.79255      4.46952        -0.083866     -0.026835      0.297169
      0.67686      3.85797     10.20242         0.010594      0.004125      0.003508
      3.68447      0.03271      4.47702        -0.010570      0.004150      0.003779
      5.03820      7.61781     10.20242         0.010657     -0.004140      0.003164
      4.72373      3.82033      1.26521         0.000947      0.000380     -0.001395
      3.99894      3.83020      6.99060         0.000115     -0.000475     -0.001250
      0.36239      0.00493      1.26521         0.000419     -0.000471     -0.001369
      8.36028      7.64559      6.99060        -0.001521     -0.000132     -0.001278
 -----------------------------------------------------------------------------------
    total drift:                               -0.001059     -0.000367     -0.159992


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62080791 eV

  energy  without entropy=     -482.63798630  energy(sigma->0) =     -482.62653404

 d Force =-0.2894254E-04[-0.446E-02, 0.440E-02]  d Energy =-0.1511065E-04-0.138E-04
 d Force = 0.2942325E+00[ 0.288E+00, 0.300E+00]  d Ewald  = 0.2942458E+00-0.133E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  63/ 66
  Displacement:        2/  2
  Total:             126/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.03: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   46.55: real time   46.65


----------------------------------------- Iteration  128(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.78: real time    4.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.88: real time    4.89

 eigenvalue-minimisations  :  3888
 total energy-change (2. order) :-0.7484729E-03  (-0.5089597E-01)
 number of electron     312.0020624 magnetization 
 augmentation part       51.5870193 magnetization 

 Broyden mixing:
  rms(total) = 0.11614E-01    rms(broyden)= 0.11511E-01
  rms(prec ) = 0.13117E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.32597768
  -Hartree energ DENC   =    -10132.21031345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32463068
  PAW double counting   =     28140.88763908   -28902.02511890
  entropy T*S    EENTRO =         0.01716046
  eigenvalues    EBANDS =     -2544.67877497
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62155630 eV

  energy without entropy =     -482.63871677  energy(sigma->0) =     -482.62727646


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  128(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.01
     EDDAV:  cpu time    5.52: real time    5.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.61: real time    5.62

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.4696233E-04  (-0.2166924E-03)
 number of electron     312.0020624 magnetization 
 augmentation part       51.5868862 magnetization 

 Broyden mixing:
  rms(total) = 0.65228E-02    rms(broyden)= 0.65155E-02
  rms(prec ) = 0.73902E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8615
  1.8615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.32597768
  -Hartree energ DENC   =    -10132.26635881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.32956019
  PAW double counting   =     28141.08178595   -28902.21849720
  entropy T*S    EENTRO =         0.01720179
  eigenvalues    EBANDS =     -2544.62851598
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62160327 eV

  energy without entropy =     -482.63880505  energy(sigma->0) =     -482.62733720


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  128(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.43: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.52

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.3493351E-04  (-0.2232375E-04)
 number of electron     312.0020624 magnetization 
 augmentation part       51.5868131 magnetization 

 Broyden mixing:
  rms(total) = 0.18272E-02    rms(broyden)= 0.18246E-02
  rms(prec ) = 0.21786E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5297
  1.0154  2.0440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.32597768
  -Hartree energ DENC   =    -10132.29941144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33326350
  PAW double counting   =     28141.42708080   -28902.56675890
  entropy T*S    EENTRO =         0.01723356
  eigenvalues    EBANDS =     -2544.59619665
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62156833 eV

  energy without entropy =     -482.63880190  energy(sigma->0) =     -482.62731285


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  128(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.59: real time    5.59
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.67: real time    5.68

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) :-0.7510334E-07  (-0.4837394E-05)
 number of electron     312.0020624 magnetization 
 augmentation part       51.5868791 magnetization 

 Broyden mixing:
  rms(total) = 0.12285E-02    rms(broyden)= 0.12281E-02
  rms(prec ) = 0.14124E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4164
  2.1726  1.0384  1.0384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.32597768
  -Hartree energ DENC   =    -10132.30363187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33365151
  PAW double counting   =     28141.53162581   -28902.66876490
  entropy T*S    EENTRO =         0.01722147
  eigenvalues    EBANDS =     -2544.59489123
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62156841 eV

  energy without entropy =     -482.63878988  energy(sigma->0) =     -482.62730890


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  128(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.50: real time    5.51
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.54: real time    5.56

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) : 0.8958277E-06  (-0.8238544E-06)
 number of electron     312.0020624 magnetization 
 augmentation part       51.5868791 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.32597768
  -Hartree energ DENC   =    -10132.31031006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33404382
  PAW double counting   =     28141.62904031   -28902.76746624
  entropy T*S    EENTRO =         0.01721614
  eigenvalues    EBANDS =     -2544.58731229
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62156751 eV

  energy without entropy =     -482.63878365  energy(sigma->0) =     -482.62730622


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8545
   2-  1s   -505.8694
   3-  1s   -505.8736
   4-  1s   -505.8690
   5-  1s   -506.0198
   6-  1s   -506.0273
   7-  1s   -506.0350
   8-  1s   -506.0266
   9-  1s   -506.0239
  10-  1s   -506.0321
  11-  1s   -506.0395
  12-  1s   -506.0319
  13-  1s   -506.1425
  14-  1s   -506.1472
  15-  1s   -506.1622
  16-  1s   -506.1464
  17-  1s   -505.9766
  18-  1s   -505.9719
  19-  1s   -505.9738
  20-  1s   -505.9747
  21-  1s   -505.9172
  22-  1s   -505.9122
  23-  1s   -505.9163
  24-  1s   -505.9171
  25-  1s   -267.2465
  26-  1s   -267.2575
  27-  1s   -267.2635
  28-  1s   -267.2571
  29-  1s   -267.3679
  30-  1s   -267.3743
  31-  1s   -267.3851
  32-  1s   -267.3737
  33-  1s   -267.2766
  34-  1s   -267.2721
  35-  1s   -267.2750
  36-  1s   -267.2759
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3117
  70-  1s   -378.3167
  71-  1s   -378.3160
  72-  1s   -378.3129
  73-  1s   -376.6147
  74-  1s   -376.6154
  75-  1s   -376.6142
  76-  1s   -376.6127
  77-  1s  -9518.5440  2s  -1151.9880  2p   -997.6382  3s   -123.5723  3p    -77.7697
     
  78-  1s  -9518.5431  2s  -1151.9871  2p   -997.6374  3s   -123.5715  3p    -77.7689
     
  79-  1s  -9518.5433  2s  -1151.9873  2p   -997.6376  3s   -123.5718  3p    -77.7691
     
  80-  1s  -9518.5435  2s  -1151.9875  2p   -997.6378  3s   -123.5718  3p    -77.7692
     

 E-fermi :  -0.6833     XC(G=0):  -8.6685     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0704      2.00000
      2     -22.0273      2.00000
      3     -21.9428      2.00000
      4     -21.9403      2.00000
      5     -21.8684      2.00000
      6     -21.8674      2.00000
      7     -21.8350      2.00000
      8     -21.8228      2.00000
      9     -21.8084      2.00000
     10     -21.7890      2.00000
     11     -21.7829      2.00000
     12     -21.7661      2.00000
     13     -20.0418      2.00000
     14     -20.0349      2.00000
     15     -20.0316      2.00000
     16     -20.0308      2.00000
     17     -19.8467      2.00000
     18     -19.7963      2.00000
     19     -19.6598      2.00000
     20     -19.6550      2.00000
     21     -19.5993      2.00000
     22     -19.5807      2.00000
     23     -19.5560      2.00000
     24     -19.5422      2.00000
     25     -19.5179      2.00000
     26     -19.4696      2.00000
     27     -19.4663      2.00000
     28     -19.4611      2.00000
     29     -14.4695      2.00000
     30     -14.4685      2.00000
     31     -14.4616      2.00000
     32     -14.4608      2.00000
     33      -9.9374      2.00000
     34      -9.8835      2.00000
     35      -9.8644      2.00000
     36      -9.8055      2.00000
     37      -9.7412      2.00000
     38      -9.6708      2.00000
     39      -9.5969      2.00000
     40      -9.5917      2.00000
     41      -9.2703      2.00000
     42      -9.1516      2.00000
     43      -9.1298      2.00000
     44      -9.0390      2.00000
     45      -8.5983      2.00000
     46      -8.5969      2.00000
     47      -8.5913      2.00000
     48      -8.5707      2.00000
     49      -8.5233      2.00000
     50      -8.5223      2.00000
     51      -8.2620      2.00000
     52      -8.2453      2.00000
     53      -8.2316      2.00000
     54      -8.2246      2.00000
     55      -7.8151      2.00000
     56      -7.6452      2.00000
     57      -7.6288      2.00000
     58      -7.6098      2.00000
     59      -7.5382      2.00000
     60      -7.4430      2.00000
     61      -7.4302      2.00000
     62      -7.4175      2.00000
     63      -7.3518      2.00000
     64      -7.3358      2.00000
     65      -7.1530      2.00000
     66      -7.1366      2.00000
     67      -7.1294      2.00000
     68      -7.0485      2.00000
     69      -6.8069      2.00000
     70      -6.7699      2.00000
     71      -6.7403      2.00000
     72      -6.7286      2.00000
     73      -6.6536      2.00000
     74      -6.5492      2.00000
     75      -6.4858      2.00000
     76      -6.3965      2.00000
     77      -6.2653      2.00000
     78      -6.2063      2.00000
     79      -6.1099      2.00000
     80      -6.0826      2.00000
     81      -6.0530      2.00000
     82      -5.9074      2.00000
     83      -5.7568      2.00000
     84      -5.7150      2.00000
     85      -5.6812      2.00000
     86      -5.5981      2.00000
     87      -5.5755      2.00000
     88      -5.5563      2.00000
     89      -5.4950      2.00000
     90      -5.4483      2.00000
     91      -5.4172      2.00000
     92      -5.4022      2.00000
     93      -5.3013      2.00000
     94      -5.2342      2.00000
     95      -5.1438      2.00000
     96      -5.0656      2.00000
     97      -4.9869      2.00000
     98      -4.9591      2.00000
     99      -4.8248      2.00000
    100      -4.7699      2.00000
    101      -4.7549      2.00000
    102      -4.6333      2.00000
    103      -4.5851      2.00000
    104      -4.5691      2.00000
    105      -4.5184      2.00000
    106      -4.4821      2.00000
    107      -4.4394      2.00000
    108      -4.4194      2.00000
    109      -4.2611      2.00000
    110      -4.2437      2.00000
    111      -4.2037      2.00000
    112      -4.1353      2.00000
    113      -4.0996      2.00000
    114      -3.8961      2.00000
    115      -3.7727      2.00000
    116      -3.7677      2.00000
    117      -3.7471      2.00000
    118      -3.3500      2.00000
    119      -2.9828      2.00000
    120      -2.8452      2.00000
    121      -2.8104      2.00000
    122      -2.7217      2.00000
    123      -2.6724      2.00000
    124      -2.6617      2.00000
    125      -2.5899      2.00000
    126      -2.5051      2.00000
    127      -2.4772      2.00000
    128      -2.4450      2.00000
    129      -2.3615      2.00000
    130      -2.3125      2.00000
    131      -2.2928      2.00000
    132      -2.2888      2.00000
    133      -2.2022      2.00000
    134      -2.1678      2.00000
    135      -2.1077      2.00000
    136      -2.0877      2.00000
    137      -2.0755      2.00000
    138      -2.0550      2.00000
    139      -1.8707      2.00000
    140      -1.8647      2.00000
    141      -1.8267      2.00000
    142      -1.6536      2.00000
    143      -1.6417      2.00000
    144      -1.6303      2.00000
    145      -1.3522      2.00000
    146      -1.3065      2.00000
    147      -1.3053      2.00000
    148      -1.2426      2.00000
    149      -1.2413      2.00000
    150      -1.2138      2.00000
    151      -1.1647      2.00000
    152      -1.0575      2.00000
    153      -1.0276      2.00001
    154      -0.8157      2.06825
    155      -0.7468      1.87045
    156      -0.6972      1.23353
    157       3.5918      0.00000
    158       3.6310      0.00000
    159       3.6918      0.00000
    160       3.7631      0.00000
    161       3.7829      0.00000
    162       3.8892      0.00000
    163       4.0241      0.00000
    164       4.0729      0.00000
    165       4.1132      0.00000
    166       4.1264      0.00000
    167       4.2123      0.00000
    168       4.3923      0.00000
    169       4.6191      0.00000
    170       5.1041      0.00000
    171       5.7015      0.00000
    172       5.8612      0.00000
    173       6.0741      0.00000
    174       6.1389      0.00000
    175       6.3195      0.00000
    176       6.3984      0.00000
    177       6.5797      0.00000
    178       6.5970      0.00000
    179       6.7140      0.00000
    180       6.7669      0.00000
    181       6.8680      0.00000
    182       7.1124      0.00000
    183       7.1318      0.00000
    184       7.4114      0.00000
    185       7.4691      0.00000
    186       7.6088      0.00000
    187       7.7296      0.00000
    188       7.7433      0.00000
    189       7.8671      0.00000
    190       7.9213      0.00000
    191       8.0120      0.00000
    192       8.2311      0.00000
    193       8.2325      0.00000
    194       8.2648      0.00000
    195       8.3173      0.00000
    196       8.4373      0.00000
    197       8.5584      0.00000
    198       8.7079      0.00000
    199       8.7354      0.00000
    200       8.7643      0.00000
    201       8.9235      0.00000
    202       9.0861      0.00000
    203       9.2593      0.00000
    204       9.2756      0.00000
    205       9.2801      0.00000
    206       9.3789      0.00000
    207       9.4432      0.00000
    208       9.5956      0.00000
    209       9.7444      0.00000
    210       9.7478      0.00000
    211       9.7594      0.00000
    212       9.9037      0.00000
    213       9.9974      0.00000
    214      10.1730      0.00000
    215      10.1800      0.00000
    216      10.1921      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0444      2.00000
      2     -22.0068      2.00000
      3     -21.9828      2.00000
      4     -21.9608      2.00000
      5     -21.8568      2.00000
      6     -21.8536      2.00000
      7     -21.8358      2.00000
      8     -21.8288      2.00000
      9     -21.8069      2.00000
     10     -21.7983      2.00000
     11     -21.7809      2.00000
     12     -21.7701      2.00000
     13     -20.0391      2.00000
     14     -20.0347      2.00000
     15     -20.0333      2.00000
     16     -20.0313      2.00000
     17     -19.8049      2.00000
     18     -19.7619      2.00000
     19     -19.7133      2.00000
     20     -19.6915      2.00000
     21     -19.5787      2.00000
     22     -19.5607      2.00000
     23     -19.5498      2.00000
     24     -19.5415      2.00000
     25     -19.5148      2.00000
     26     -19.4877      2.00000
     27     -19.4741      2.00000
     28     -19.4682      2.00000
     29     -14.4677      2.00000
     30     -14.4666      2.00000
     31     -14.4633      2.00000
     32     -14.4624      2.00000
     33      -9.9214      2.00000
     34      -9.8913      2.00000
     35      -9.8392      2.00000
     36      -9.8098      2.00000
     37      -9.7191      2.00000
     38      -9.6567      2.00000
     39      -9.6422      2.00000
     40      -9.6178      2.00000
     41      -9.2393      2.00000
     42      -9.1809      2.00000
     43      -9.0573      2.00000
     44      -9.0243      2.00000
     45      -8.6120      2.00000
     46      -8.6029      2.00000
     47      -8.5882      2.00000
     48      -8.5779      2.00000
     49      -8.4780      2.00000
     50      -8.4172      2.00000
     51      -8.2998      2.00000
     52      -8.2596      2.00000
     53      -8.2433      2.00000
     54      -8.1905      2.00000
     55      -8.1113      2.00000
     56      -7.9646      2.00000
     57      -7.5918      2.00000
     58      -7.5274      2.00000
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     60      -7.4214      2.00000
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     62      -7.3915      2.00000
     63      -7.3857      2.00000
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     65      -7.1431      2.00000
     66      -7.1296      2.00000
     67      -7.0802      2.00000
     68      -7.0570      2.00000
     69      -6.7847      2.00000
     70      -6.7306      2.00000
     71      -6.6852      2.00000
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     74      -6.5632      2.00000
     75      -6.4207      2.00000
     76      -6.3952      2.00000
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     79      -6.2117      2.00000
     80      -6.1387      2.00000
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     84      -5.7269      2.00000
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     92      -5.4166      2.00000
     93      -5.1952      2.00000
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     96      -5.0746      2.00000
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    116      -3.9784      2.00000
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    119      -3.2717      2.00000
    120      -3.1075      2.00000
    121      -2.6448      2.00000
    122      -2.6413      2.00000
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    125      -2.4786      2.00000
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    127      -2.4022      2.00000
    128      -2.3956      2.00000
    129      -2.3094      2.00000
    130      -2.2707      2.00000
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    132      -2.2002      2.00000
    133      -2.1938      2.00000
    134      -2.1635      2.00000
    135      -2.1436      2.00000
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    140      -1.8605      2.00000
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    143      -1.6654      2.00000
    144      -1.6594      2.00000
    145      -1.3642      2.00000
    146      -1.2940      2.00000
    147      -1.2851      2.00000
    148      -1.2705      2.00000
    149      -1.1882      2.00000
    150      -1.1800      2.00000
    151      -1.0920      2.00000
    152      -1.0397      2.00001
    153      -0.9924      2.00011
    154      -0.9055      2.00732
    155      -0.8504      2.03963
    156      -0.8219      2.06452
    157       3.6023      0.00000
    158       3.6736      0.00000
    159       3.7479      0.00000
    160       3.8147      0.00000
    161       3.8484      0.00000
    162       3.8717      0.00000
    163       3.9509      0.00000
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    165       4.0922      0.00000
    166       4.1533      0.00000
    167       4.2200      0.00000
    168       4.3341      0.00000
    169       4.8231      0.00000
    170       5.2867      0.00000
    171       5.2946      0.00000
    172       5.6495      0.00000
    173       6.0300      0.00000
    174       6.0916      0.00000
    175       6.2620      0.00000
    176       6.3019      0.00000
    177       6.5864      0.00000
    178       6.6040      0.00000
    179       6.7459      0.00000
    180       6.8539      0.00000
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    188       7.8729      0.00000
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    194       8.4215      0.00000
    195       8.4647      0.00000
    196       8.5283      0.00000
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    198       8.7015      0.00000
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    200       8.9022      0.00000
    201       9.0014      0.00000
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    206       9.2976      0.00000
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    211       9.9637      0.00000
    212      10.0206      0.00000
    213      10.0671      0.00000
    214      10.0994      0.00000
    215      10.1423      0.00000
    216      10.1591      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0401      2.00000
      2     -22.0134      2.00000
      3     -21.9341      2.00000
      4     -21.9316      2.00000
      5     -21.9000      2.00000
      6     -21.8930      2.00000
      7     -21.8288      2.00000
      8     -21.8241      2.00000
      9     -21.8081      2.00000
     10     -21.7974      2.00000
     11     -21.7865      2.00000
     12     -21.7733      2.00000
     13     -20.0370      2.00000
     14     -20.0334      2.00000
     15     -20.0317      2.00000
     16     -20.0312      2.00000
     17     -19.8143      2.00000
     18     -19.7796      2.00000
     19     -19.6559      2.00000
     20     -19.6473      2.00000
     21     -19.6379      2.00000
     22     -19.6320      2.00000
     23     -19.5347      2.00000
     24     -19.5297      2.00000
     25     -19.4995      2.00000
     26     -19.4775      2.00000
     27     -19.4734      2.00000
     28     -19.4669      2.00000
     29     -14.4674      2.00000
     30     -14.4668      2.00000
     31     -14.4629      2.00000
     32     -14.4625      2.00000
     33      -9.8448      2.00000
     34      -9.7961      2.00000
     35      -9.7758      2.00000
     36      -9.7043      2.00000
     37      -9.6740      2.00000
     38      -9.6374      2.00000
     39      -9.5748      2.00000
     40      -9.5263      2.00000
     41      -9.4212      2.00000
     42      -9.2932      2.00000
     43      -9.2446      2.00000
     44      -9.2025      2.00000
     45      -8.7074      2.00000
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     47      -8.5781      2.00000
     48      -8.5748      2.00000
     49      -8.4449      2.00000
     50      -8.4292      2.00000
     51      -8.2631      2.00000
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     55      -8.0538      2.00000
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     60      -7.4611      2.00000
     61      -7.4236      2.00000
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     63      -7.3592      2.00000
     64      -7.3422      2.00000
     65      -7.1027      2.00000
     66      -7.0993      2.00000
     67      -7.0714      2.00000
     68      -7.0376      2.00000
     69      -6.7320      2.00000
     70      -6.6757      2.00000
     71      -6.6708      2.00000
     72      -6.6220      2.00000
     73      -6.5956      2.00000
     74      -6.5848      2.00000
     75      -6.4895      2.00000
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     77      -6.3043      2.00000
     78      -6.3001      2.00000
     79      -6.2248      2.00000
     80      -6.2181      2.00000
     81      -6.0022      2.00000
     82      -5.9187      2.00000
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     84      -5.7502      2.00000
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     86      -5.5904      2.00000
     87      -5.5816      2.00000
     88      -5.5479      2.00000
     89      -5.5094      2.00000
     90      -5.4618      2.00000
     91      -5.4095      2.00000
     92      -5.3725      2.00000
     93      -5.2119      2.00000
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     95      -5.1007      2.00000
     96      -5.0977      2.00000
     97      -4.8527      2.00000
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    153      -1.0070      2.00005
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    155      -0.8637      2.02850
    156      -0.8231      2.06365
    157       3.5476      0.00000
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    160       3.7604      0.00000
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    190       8.0567      0.00000
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    213       9.9911      0.00000
    214      10.0891      0.00000
    215      10.1244      0.00000
    216      10.2171      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0180      2.00000
      2     -21.9969      2.00000
      3     -21.9650      2.00000
      4     -21.9537      2.00000
      5     -21.8786      2.00000
      6     -21.8743      2.00000
      7     -21.8424      2.00000
      8     -21.8355      2.00000
      9     -21.8128      2.00000
     10     -21.7990      2.00000
     11     -21.7835      2.00000
     12     -21.7755      2.00000
     13     -20.0360      2.00000
     14     -20.0335      2.00000
     15     -20.0321      2.00000
     16     -20.0310      2.00000
     17     -19.7789      2.00000
     18     -19.7524      2.00000
     19     -19.6988      2.00000
     20     -19.6849      2.00000
     21     -19.6026      2.00000
     22     -19.5998      2.00000
     23     -19.5472      2.00000
     24     -19.5454      2.00000
     25     -19.5080      2.00000
     26     -19.4971      2.00000
     27     -19.4655      2.00000
     28     -19.4647      2.00000
     29     -14.4665      2.00000
     30     -14.4658      2.00000
     31     -14.4636      2.00000
     32     -14.4631      2.00000
     33      -9.8344      2.00000
     34      -9.8072      2.00000
     35      -9.7591      2.00000
     36      -9.7129      2.00000
     37      -9.6383      2.00000
     38      -9.6251      2.00000
     39      -9.5867      2.00000
     40      -9.5584      2.00000
     41      -9.3834      2.00000
     42      -9.3003      2.00000
     43      -9.2663      2.00000
     44      -9.2184      2.00000
     45      -8.7176      2.00000
     46      -8.7066      2.00000
     47      -8.5844      2.00000
     48      -8.5762      2.00000
     49      -8.4116      2.00000
     50      -8.3596      2.00000
     51      -8.3029      2.00000
     52      -8.2766      2.00000
     53      -8.2112      2.00000
     54      -8.1353      2.00000
     55      -8.1133      2.00000
     56      -7.9868      2.00000
     57      -7.5385      2.00000
     58      -7.5174      2.00000
     59      -7.4924      2.00000
     60      -7.4713      2.00000
     61      -7.3995      2.00000
     62      -7.3746      2.00000
     63      -7.3635      2.00000
     64      -7.3444      2.00000
     65      -7.0987      2.00000
     66      -7.0899      2.00000
     67      -7.0750      2.00000
     68      -7.0475      2.00000
     69      -6.7530      2.00000
     70      -6.6884      2.00000
     71      -6.6768      2.00000
     72      -6.6460      2.00000
     73      -6.5755      2.00000
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     75      -6.4755      2.00000
     76      -6.4308      2.00000
     77      -6.3163      2.00000
     78      -6.3081      2.00000
     79      -6.2463      2.00000
     80      -6.2020      2.00000
     81      -5.9892      2.00000
     82      -5.9258      2.00000
     83      -5.8091      2.00000
     84      -5.7789      2.00000
     85      -5.6402      2.00000
     86      -5.6114      2.00000
     87      -5.5720      2.00000
     88      -5.5377      2.00000
     89      -5.5052      2.00000
     90      -5.4844      2.00000
     91      -5.4164      2.00000
     92      -5.3643      2.00000
     93      -5.2234      2.00000
     94      -5.1641      2.00000
     95      -5.1194      2.00000
     96      -5.1051      2.00000
     97      -4.8884      2.00000
     98      -4.8304      2.00000
     99      -4.7758      2.00000
    100      -4.7386      2.00000
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    157       3.5954      0.00000
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    193       8.3411      0.00000
    194       8.3689      0.00000
    195       8.4284      0.00000
    196       8.4792      0.00000
    197       8.6124      0.00000
    198       8.6646      0.00000
    199       8.8274      0.00000
    200       8.9433      0.00000
    201       9.0504      0.00000
    202       9.1138      0.00000
    203       9.1673      0.00000
    204       9.2742      0.00000
    205       9.3038      0.00000
    206       9.4125      0.00000
    207       9.5093      0.00000
    208       9.5718      0.00000
    209       9.6625      0.00000
    210       9.7467      0.00000
    211       9.8139      0.00000
    212       9.8988      0.00000
    213       9.9863      0.00000
    214      10.0336      0.00000
    215      10.1077      0.00000
    216      10.1507      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0444      2.00000
      2     -22.0069      2.00000
      3     -21.9827      2.00000
      4     -21.9609      2.00000
      5     -21.8565      2.00000
      6     -21.8541      2.00000
      7     -21.8352      2.00000
      8     -21.8291      2.00000
      9     -21.8072      2.00000
     10     -21.7979      2.00000
     11     -21.7809      2.00000
     12     -21.7702      2.00000
     13     -20.0391      2.00000
     14     -20.0346      2.00000
     15     -20.0334      2.00000
     16     -20.0313      2.00000
     17     -19.8049      2.00000
     18     -19.7620      2.00000
     19     -19.7133      2.00000
     20     -19.6915      2.00000
     21     -19.5786      2.00000
     22     -19.5612      2.00000
     23     -19.5493      2.00000
     24     -19.5415      2.00000
     25     -19.5150      2.00000
     26     -19.4876      2.00000
     27     -19.4741      2.00000
     28     -19.4683      2.00000
     29     -14.4677      2.00000
     30     -14.4666      2.00000
     31     -14.4633      2.00000
     32     -14.4624      2.00000
     33      -9.9214      2.00000
     34      -9.8914      2.00000
     35      -9.8391      2.00000
     36      -9.8099      2.00000
     37      -9.7191      2.00000
     38      -9.6569      2.00000
     39      -9.6422      2.00000
     40      -9.6177      2.00000
     41      -9.2394      2.00000
     42      -9.1810      2.00000
     43      -9.0572      2.00000
     44      -9.0242      2.00000
     45      -8.6121      2.00000
     46      -8.6028      2.00000
     47      -8.5881      2.00000
     48      -8.5780      2.00000
     49      -8.4775      2.00000
     50      -8.4181      2.00000
     51      -8.3003      2.00000
     52      -8.2591      2.00000
     53      -8.2428      2.00000
     54      -8.1907      2.00000
     55      -8.1109      2.00000
     56      -7.9651      2.00000
     57      -7.5916      2.00000
     58      -7.5282      2.00000
     59      -7.4515      2.00000
     60      -7.4222      2.00000
     61      -7.4154      2.00000
     62      -7.3917      2.00000
     63      -7.3843      2.00000
     64      -7.3542      2.00000
     65      -7.1432      2.00000
     66      -7.1297      2.00000
     67      -7.0799      2.00000
     68      -7.0573      2.00000
     69      -6.7843      2.00000
     70      -6.7318      2.00000
     71      -6.6845      2.00000
     72      -6.6374      2.00000
     73      -6.5886      2.00000
     74      -6.5618      2.00000
     75      -6.4217      2.00000
     76      -6.3945      2.00000
     77      -6.3054      2.00000
     78      -6.2463      2.00000
     79      -6.2121      2.00000
     80      -6.1382      2.00000
     81      -5.9824      2.00000
     82      -5.8493      2.00000
     83      -5.8417      2.00000
     84      -5.7268      2.00000
     85      -5.6896      2.00000
     86      -5.6150      2.00000
     87      -5.5825      2.00000
     88      -5.5571      2.00000
     89      -5.5081      2.00000
     90      -5.4910      2.00000
     91      -5.4293      2.00000
     92      -5.4163      2.00000
     93      -5.1950      2.00000
     94      -5.1612      2.00000
     95      -5.1491      2.00000
     96      -5.0742      2.00000
     97      -4.8652      2.00000
     98      -4.8112      2.00000
     99      -4.7860      2.00000
    100      -4.6898      2.00000
    101      -4.6794      2.00000
    102      -4.6268      2.00000
    103      -4.6240      2.00000
    104      -4.5687      2.00000
    105      -4.5651      2.00000
    106      -4.5116      2.00000
    107      -4.4949      2.00000
    108      -4.4378      2.00000
    109      -4.2511      2.00000
    110      -4.2296      2.00000
    111      -4.1597      2.00000
    112      -4.1437      2.00000
    113      -4.1037      2.00000
    114      -4.0450      2.00000
    115      -4.0243      2.00000
    116      -3.9785      2.00000
    117      -3.6310      2.00000
    118      -3.2889      2.00000
    119      -3.2722      2.00000
    120      -3.1071      2.00000
    121      -2.6446      2.00000
    122      -2.6416      2.00000
    123      -2.5926      2.00000
    124      -2.5394      2.00000
    125      -2.4788      2.00000
    126      -2.4318      2.00000
    127      -2.4006      2.00000
    128      -2.3963      2.00000
    129      -2.3095      2.00000
    130      -2.2702      2.00000
    131      -2.2404      2.00000
    132      -2.2004      2.00000
    133      -2.1936      2.00000
    134      -2.1641      2.00000
    135      -2.1445      2.00000
    136      -2.1197      2.00000
    137      -2.0767      2.00000
    138      -2.0127      2.00000
    139      -1.9754      2.00000
    140      -1.8602      2.00000
    141      -1.8551      2.00000
    142      -1.7263      2.00000
    143      -1.6656      2.00000
    144      -1.6594      2.00000
    145      -1.3641      2.00000
    146      -1.2939      2.00000
    147      -1.2855      2.00000
    148      -1.2705      2.00000
    149      -1.1884      2.00000
    150      -1.1796      2.00000
    151      -1.0919      2.00000
    152      -1.0397      2.00001
    153      -0.9926      2.00011
    154      -0.9055      2.00731
    155      -0.8504      2.03964
    156      -0.8219      2.06454
    157       3.6024      0.00000
    158       3.6735      0.00000
    159       3.7475      0.00000
    160       3.8152      0.00000
    161       3.8484      0.00000
    162       3.8716      0.00000
    163       3.9508      0.00000
    164       3.9860      0.00000
    165       4.0921      0.00000
    166       4.1533      0.00000
    167       4.2202      0.00000
    168       4.3341      0.00000
    169       4.8231      0.00000
    170       5.2866      0.00000
    171       5.2946      0.00000
    172       5.6495      0.00000
    173       6.0299      0.00000
    174       6.0919      0.00000
    175       6.2620      0.00000
    176       6.3016      0.00000
    177       6.5864      0.00000
    178       6.6040      0.00000
    179       6.7459      0.00000
    180       6.8539      0.00000
    181       6.9324      0.00000
    182       7.0513      0.00000
    183       7.1396      0.00000
    184       7.2960      0.00000
    185       7.4428      0.00000
    186       7.5842      0.00000
    187       7.6262      0.00000
    188       7.8727      0.00000
    189       7.9654      0.00000
    190       7.9946      0.00000
    191       8.1632      0.00000
    192       8.1973      0.00000
    193       8.3443      0.00000
    194       8.4214      0.00000
    195       8.4651      0.00000
    196       8.5282      0.00000
    197       8.6284      0.00000
    198       8.7007      0.00000
    199       8.7915      0.00000
    200       8.9023      0.00000
    201       9.0013      0.00000
    202       9.1242      0.00000
    203       9.1618      0.00000
    204       9.2239      0.00000
    205       9.2459      0.00000
    206       9.2976      0.00000
    207       9.3232      0.00000
    208       9.5386      0.00000
    209       9.6528      0.00000
    210       9.7175      0.00000
    211       9.9634      0.00000
    212      10.0204      0.00000
    213      10.0672      0.00000
    214      10.0993      0.00000
    215      10.1429      0.00000
    216      10.1587      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0190      2.00000
      2     -21.9948      2.00000
      3     -21.9676      2.00000
      4     -21.9520      2.00000
      5     -21.8786      2.00000
      6     -21.8760      2.00000
      7     -21.8405      2.00000
      8     -21.8353      2.00000
      9     -21.8125      2.00000
     10     -21.8001      2.00000
     11     -21.7843      2.00000
     12     -21.7747      2.00000
     13     -20.0360      2.00000
     14     -20.0335      2.00000
     15     -20.0321      2.00000
     16     -20.0310      2.00000
     17     -19.7803      2.00000
     18     -19.7497      2.00000
     19     -19.7025      2.00000
     20     -19.6818      2.00000
     21     -19.6034      2.00000
     22     -19.6014      2.00000
     23     -19.5457      2.00000
     24     -19.5446      2.00000
     25     -19.5051      2.00000
     26     -19.5004      2.00000
     27     -19.4700      2.00000
     28     -19.4605      2.00000
     29     -14.4665      2.00000
     30     -14.4658      2.00000
     31     -14.4636      2.00000
     32     -14.4631      2.00000
     33      -9.8346      2.00000
     34      -9.8075      2.00000
     35      -9.7579      2.00000
     36      -9.7140      2.00000
     37      -9.6371      2.00000
     38      -9.6256      2.00000
     39      -9.5863      2.00000
     40      -9.5589      2.00000
     41      -9.3840      2.00000
     42      -9.2979      2.00000
     43      -9.2682      2.00000
     44      -9.2185      2.00000
     45      -8.7181      2.00000
     46      -8.7060      2.00000
     47      -8.5845      2.00000
     48      -8.5762      2.00000
     49      -8.4116      2.00000
     50      -8.3603      2.00000
     51      -8.3027      2.00000
     52      -8.2762      2.00000
     53      -8.2102      2.00000
     54      -8.1362      2.00000
     55      -8.1134      2.00000
     56      -7.9864      2.00000
     57      -7.5381      2.00000
     58      -7.5187      2.00000
     59      -7.4938      2.00000
     60      -7.4686      2.00000
     61      -7.3993      2.00000
     62      -7.3756      2.00000
     63      -7.3636      2.00000
     64      -7.3446      2.00000
     65      -7.0990      2.00000
     66      -7.0903      2.00000
     67      -7.0738      2.00000
     68      -7.0479      2.00000
     69      -6.7542      2.00000
     70      -6.6899      2.00000
     71      -6.6781      2.00000
     72      -6.6445      2.00000
     73      -6.5739      2.00000
     74      -6.5542      2.00000
     75      -6.4748      2.00000
     76      -6.4290      2.00000
     77      -6.3220      2.00000
     78      -6.3114      2.00000
     79      -6.2442      2.00000
     80      -6.1999      2.00000
     81      -5.9887      2.00000
     82      -5.9256      2.00000
     83      -5.8127      2.00000
     84      -5.7760      2.00000
     85      -5.6414      2.00000
     86      -5.6091      2.00000
     87      -5.5721      2.00000
     88      -5.5398      2.00000
     89      -5.5034      2.00000
     90      -5.4850      2.00000
     91      -5.4165      2.00000
     92      -5.3643      2.00000
     93      -5.2236      2.00000
     94      -5.1641      2.00000
     95      -5.1195      2.00000
     96      -5.1045      2.00000
     97      -4.8883      2.00000
     98      -4.8300      2.00000
     99      -4.7764      2.00000
    100      -4.7387      2.00000
    101      -4.6967      2.00000
    102      -4.6694      2.00000
    103      -4.6253      2.00000
    104      -4.6131      2.00000
    105      -4.5834      2.00000
    106      -4.5141      2.00000
    107      -4.4629      2.00000
    108      -4.4264      2.00000
    109      -4.2661      2.00000
    110      -4.2488      2.00000
    111      -4.2408      2.00000
    112      -4.2170      2.00000
    113      -4.1155      2.00000
    114      -4.0415      2.00000
    115      -4.0109      2.00000
    116      -3.8820      2.00000
    117      -3.3348      2.00000
    118      -3.1315      2.00000
    119      -2.9368      2.00000
    120      -2.8818      2.00000
    121      -2.8032      2.00000
    122      -2.7627      2.00000
    123      -2.6226      2.00000
    124      -2.5375      2.00000
    125      -2.4783      2.00000
    126      -2.4226      2.00000
    127      -2.3669      2.00000
    128      -2.3334      2.00000
    129      -2.2981      2.00000
    130      -2.2726      2.00000
    131      -2.2424      2.00000
    132      -2.2127      2.00000
    133      -2.1731      2.00000
    134      -2.1125      2.00000
    135      -2.0777      2.00000
    136      -2.0492      2.00000
    137      -2.0130      2.00000
    138      -1.9904      2.00000
    139      -1.9609      2.00000
    140      -1.9284      2.00000
    141      -1.8617      2.00000
    142      -1.8005      2.00000
    143      -1.7555      2.00000
    144      -1.7388      2.00000
    145      -1.4832      2.00000
    146      -1.4481      2.00000
    147      -1.3476      2.00000
    148      -1.2871      2.00000
    149      -1.2338      2.00000
    150      -1.1690      2.00000
    151      -1.1343      2.00000
    152      -1.1051      2.00000
    153      -0.9550      2.00083
    154      -0.8924      2.01177
    155      -0.8304      2.05783
    156      -0.7746      2.02724
    157       3.5944      0.00000
    158       3.6403      0.00000
    159       3.7036      0.00000
    160       3.7613      0.00000
    161       3.8251      0.00000
    162       3.8766      0.00000
    163       3.9046      0.00000
    164       3.9476      0.00000
    165       4.1300      0.00000
    166       4.2155      0.00000
    167       4.2641      0.00000
    168       4.3309      0.00000
    169       5.0679      0.00000
    170       5.4351      0.00000
    171       5.5031      0.00000
    172       5.7123      0.00000
    173       5.8472      0.00000
    174       5.9912      0.00000
    175       6.0460      0.00000
    176       6.1661      0.00000
    177       6.3452      0.00000
    178       6.3966      0.00000
    179       6.4615      0.00000
    180       6.6036      0.00000
    181       7.0563      0.00000
    182       7.1055      0.00000
    183       7.2685      0.00000
    184       7.3398      0.00000
    185       7.6649      0.00000
    186       7.7629      0.00000
    187       7.8532      0.00000
    188       7.9514      0.00000
    189       8.0367      0.00000
    190       8.0692      0.00000
    191       8.1406      0.00000
    192       8.2206      0.00000
    193       8.3412      0.00000
    194       8.3694      0.00000
    195       8.4279      0.00000
    196       8.4785      0.00000
    197       8.6125      0.00000
    198       8.6647      0.00000
    199       8.8268      0.00000
    200       8.9427      0.00000
    201       9.0519      0.00000
    202       9.1144      0.00000
    203       9.1680      0.00000
    204       9.2743      0.00000
    205       9.3030      0.00000
    206       9.4119      0.00000
    207       9.5100      0.00000
    208       9.5715      0.00000
    209       9.6618      0.00000
    210       9.7462      0.00000
    211       9.8151      0.00000
    212       9.8994      0.00000
    213       9.9858      0.00000
    214      10.0333      0.00000
    215      10.1084      0.00000
    216      10.1508      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0401      2.00000
      2     -22.0133      2.00000
      3     -21.9339      2.00000
      4     -21.9317      2.00000
      5     -21.8999      2.00000
      6     -21.8934      2.00000
      7     -21.8298      2.00000
      8     -21.8230      2.00000
      9     -21.8056      2.00000
     10     -21.7989      2.00000
     11     -21.7886      2.00000
     12     -21.7721      2.00000
     13     -20.0368      2.00000
     14     -20.0339      2.00000
     15     -20.0318      2.00000
     16     -20.0309      2.00000
     17     -19.8142      2.00000
     18     -19.7798      2.00000
     19     -19.6556      2.00000
     20     -19.6477      2.00000
     21     -19.6375      2.00000
     22     -19.6321      2.00000
     23     -19.5338      2.00000
     24     -19.5318      2.00000
     25     -19.4979      2.00000
     26     -19.4778      2.00000
     27     -19.4735      2.00000
     28     -19.4671      2.00000
     29     -14.4674      2.00000
     30     -14.4668      2.00000
     31     -14.4630      2.00000
     32     -14.4625      2.00000
     33      -9.8465      2.00000
     34      -9.7943      2.00000
     35      -9.7730      2.00000
     36      -9.7086      2.00000
     37      -9.6736      2.00000
     38      -9.6379      2.00000
     39      -9.5723      2.00000
     40      -9.5270      2.00000
     41      -9.4230      2.00000
     42      -9.2912      2.00000
     43      -9.2435      2.00000
     44      -9.2044      2.00000
     45      -8.7073      2.00000
     46      -8.6968      2.00000
     47      -8.5778      2.00000
     48      -8.5745      2.00000
     49      -8.4448      2.00000
     50      -8.4298      2.00000
     51      -8.2655      2.00000
     52      -8.2578      2.00000
     53      -8.2108      2.00000
     54      -8.1839      2.00000
     55      -8.0541      2.00000
     56      -7.9380      2.00000
     57      -7.5546      2.00000
     58      -7.5183      2.00000
     59      -7.4889      2.00000
     60      -7.4625      2.00000
     61      -7.4222      2.00000
     62      -7.3796      2.00000
     63      -7.3582      2.00000
     64      -7.3419      2.00000
     65      -7.1008      2.00000
     66      -7.0998      2.00000
     67      -7.0737      2.00000
     68      -7.0369      2.00000
     69      -6.7312      2.00000
     70      -6.6755      2.00000
     71      -6.6714      2.00000
     72      -6.6213      2.00000
     73      -6.5968      2.00000
     74      -6.5840      2.00000
     75      -6.4887      2.00000
     76      -6.4868      2.00000
     77      -6.3051      2.00000
     78      -6.2996      2.00000
     79      -6.2256      2.00000
     80      -6.2166      2.00000
     81      -6.0011      2.00000
     82      -5.9209      2.00000
     83      -5.7768      2.00000
     84      -5.7501      2.00000
     85      -5.6527      2.00000
     86      -5.5953      2.00000
     87      -5.5779      2.00000
     88      -5.5473      2.00000
     89      -5.5115      2.00000
     90      -5.4580      2.00000
     91      -5.4126      2.00000
     92      -5.3725      2.00000
     93      -5.2126      2.00000
     94      -5.1963      2.00000
     95      -5.0998      2.00000
     96      -5.0976      2.00000
     97      -4.8524      2.00000
     98      -4.8309      2.00000
     99      -4.7712      2.00000
    100      -4.7239      2.00000
    101      -4.6754      2.00000
    102      -4.6629      2.00000
    103      -4.6128      2.00000
    104      -4.5614      2.00000
    105      -4.5478      2.00000
    106      -4.5126      2.00000
    107      -4.4852      2.00000
    108      -4.4496      2.00000
    109      -4.2620      2.00000
    110      -4.2412      2.00000
    111      -4.2064      2.00000
    112      -4.2032      2.00000
    113      -4.1600      2.00000
    114      -4.0605      2.00000
    115      -4.0585      2.00000
    116      -4.0031      2.00000
    117      -3.4909      2.00000
    118      -3.2130      2.00000
    119      -3.0640      2.00000
    120      -2.9918      2.00000
    121      -2.6194      2.00000
    122      -2.6128      2.00000
    123      -2.5444      2.00000
    124      -2.5327      2.00000
    125      -2.4463      2.00000
    126      -2.4230      2.00000
    127      -2.4104      2.00000
    128      -2.3038      2.00000
    129      -2.3009      2.00000
    130      -2.2621      2.00000
    131      -2.2502      2.00000
    132      -2.1924      2.00000
    133      -2.1847      2.00000
    134      -2.1641      2.00000
    135      -2.1171      2.00000
    136      -2.1047      2.00000
    137      -2.0175      2.00000
    138      -2.0155      2.00000
    139      -1.9466      2.00000
    140      -1.9212      2.00000
    141      -1.8360      2.00000
    142      -1.8174      2.00000
    143      -1.7752      2.00000
    144      -1.7221      2.00000
    145      -1.4763      2.00000
    146      -1.4476      2.00000
    147      -1.2752      2.00000
    148      -1.2669      2.00000
    149      -1.1788      2.00000
    150      -1.1445      2.00000
    151      -1.0646      2.00000
    152      -1.0284      2.00001
    153      -1.0065      2.00005
    154      -0.8853      2.01496
    155      -0.8640      2.02829
    156      -0.8228      2.06387
    157       3.5479      0.00000
    158       3.5721      0.00000
    159       3.7213      0.00000
    160       3.7613      0.00000
    161       3.8022      0.00000
    162       3.8609      0.00000
    163       3.9222      0.00000
    164       3.9595      0.00000
    165       4.1987      0.00000
    166       4.2068      0.00000
    167       4.2884      0.00000
    168       4.3686      0.00000
    169       4.9103      0.00000
    170       5.3495      0.00000
    171       5.5831      0.00000
    172       5.7685      0.00000
    173       6.0289      0.00000
    174       6.1440      0.00000
    175       6.1573      0.00000
    176       6.3173      0.00000
    177       6.3361      0.00000
    178       6.4101      0.00000
    179       6.5727      0.00000
    180       6.7102      0.00000
    181       6.9486      0.00000
    182       6.9757      0.00000
    183       7.1233      0.00000
    184       7.1964      0.00000
    185       7.6625      0.00000
    186       7.6811      0.00000
    187       7.8111      0.00000
    188       7.9215      0.00000
    189       7.9339      0.00000
    190       8.0557      0.00000
    191       8.0909      0.00000
    192       8.1272      0.00000
    193       8.2226      0.00000
    194       8.2391      0.00000
    195       8.3935      0.00000
    196       8.5066      0.00000
    197       8.5405      0.00000
    198       8.6676      0.00000
    199       8.8127      0.00000
    200       8.8983      0.00000
    201       8.9010      0.00000
    202       9.0825      0.00000
    203       9.1817      0.00000
    204       9.2043      0.00000
    205       9.2528      0.00000
    206       9.4710      0.00000
    207       9.5538      0.00000
    208       9.6829      0.00000
    209       9.7508      0.00000
    210       9.8044      0.00000
    211       9.8844      0.00000
    212       9.9215      0.00000
    213       9.9906      0.00000
    214      10.0897      0.00000
    215      10.1247      0.00000
    216      10.2161      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0190      2.00000
      2     -21.9947      2.00000
      3     -21.9674      2.00000
      4     -21.9523      2.00000
      5     -21.8782      2.00000
      6     -21.8765      2.00000
      7     -21.8426      2.00000
      8     -21.8329      2.00000
      9     -21.8106      2.00000
     10     -21.8021      2.00000
     11     -21.7857      2.00000
     12     -21.7734      2.00000
     13     -20.0357      2.00000
     14     -20.0339      2.00000
     15     -20.0322      2.00000
     16     -20.0308      2.00000
     17     -19.7803      2.00000
     18     -19.7498      2.00000
     19     -19.7020      2.00000
     20     -19.6821      2.00000
     21     -19.6033      2.00000
     22     -19.6013      2.00000
     23     -19.5469      2.00000
     24     -19.5434      2.00000
     25     -19.5047      2.00000
     26     -19.5007      2.00000
     27     -19.4701      2.00000
     28     -19.4605      2.00000
     29     -14.4665      2.00000
     30     -14.4658      2.00000
     31     -14.4637      2.00000
     32     -14.4630      2.00000
     33      -9.8376      2.00000
     34      -9.8042      2.00000
     35      -9.7537      2.00000
     36      -9.7187      2.00000
     37      -9.6374      2.00000
     38      -9.6272      2.00000
     39      -9.5834      2.00000
     40      -9.5595      2.00000
     41      -9.3858      2.00000
     42      -9.2963      2.00000
     43      -9.2654      2.00000
     44      -9.2213      2.00000
     45      -8.7181      2.00000
     46      -8.7060      2.00000
     47      -8.5845      2.00000
     48      -8.5759      2.00000
     49      -8.4117      2.00000
     50      -8.3600      2.00000
     51      -8.3020      2.00000
     52      -8.2779      2.00000
     53      -8.2106      2.00000
     54      -8.1346      2.00000
     55      -8.1137      2.00000
     56      -7.9866      2.00000
     57      -7.5377      2.00000
     58      -7.5218      2.00000
     59      -7.4924      2.00000
     60      -7.4680      2.00000
     61      -7.3982      2.00000
     62      -7.3776      2.00000
     63      -7.3622      2.00000
     64      -7.3442      2.00000
     65      -7.0965      2.00000
     66      -7.0912      2.00000
     67      -7.0772      2.00000
     68      -7.0465      2.00000
     69      -6.7528      2.00000
     70      -6.6888      2.00000
     71      -6.6809      2.00000
     72      -6.6446      2.00000
     73      -6.5737      2.00000
     74      -6.5536      2.00000
     75      -6.4751      2.00000
     76      -6.4288      2.00000
     77      -6.3253      2.00000
     78      -6.3090      2.00000
     79      -6.2430      2.00000
     80      -6.2007      2.00000
     81      -5.9873      2.00000
     82      -5.9263      2.00000
     83      -5.8123      2.00000
     84      -5.7770      2.00000
     85      -5.6415      2.00000
     86      -5.6058      2.00000
     87      -5.5760      2.00000
     88      -5.5416      2.00000
     89      -5.5013      2.00000
     90      -5.4825      2.00000
     91      -5.4170      2.00000
     92      -5.3656      2.00000
     93      -5.2238      2.00000
     94      -5.1645      2.00000
     95      -5.1185      2.00000
     96      -5.1046      2.00000
     97      -4.8883      2.00000
     98      -4.8299      2.00000
     99      -4.7767      2.00000
    100      -4.7386      2.00000
    101      -4.6968      2.00000
    102      -4.6695      2.00000
    103      -4.6255      2.00000
    104      -4.6129      2.00000
    105      -4.5833      2.00000
    106      -4.5139      2.00000
    107      -4.4629      2.00000
    108      -4.4266      2.00000
    109      -4.2662      2.00000
    110      -4.2486      2.00000
    111      -4.2412      2.00000
    112      -4.2170      2.00000
    113      -4.1152      2.00000
    114      -4.0417      2.00000
    115      -4.0111      2.00000
    116      -3.8819      2.00000
    117      -3.3350      2.00000
    118      -3.1314      2.00000
    119      -2.9356      2.00000
    120      -2.8822      2.00000
    121      -2.8037      2.00000
    122      -2.7626      2.00000
    123      -2.6239      2.00000
    124      -2.5362      2.00000
    125      -2.4786      2.00000
    126      -2.4232      2.00000
    127      -2.3658      2.00000
    128      -2.3337      2.00000
    129      -2.2967      2.00000
    130      -2.2718      2.00000
    131      -2.2447      2.00000
    132      -2.2124      2.00000
    133      -2.1745      2.00000
    134      -2.1116      2.00000
    135      -2.0784      2.00000
    136      -2.0473      2.00000
    137      -2.0125      2.00000
    138      -1.9917      2.00000
    139      -1.9606      2.00000
    140      -1.9287      2.00000
    141      -1.8620      2.00000
    142      -1.8008      2.00000
    143      -1.7552      2.00000
    144      -1.7387      2.00000
    145      -1.4830      2.00000
    146      -1.4482      2.00000
    147      -1.3474      2.00000
    148      -1.2873      2.00000
    149      -1.2334      2.00000
    150      -1.1687      2.00000
    151      -1.1342      2.00000
    152      -1.1054      2.00000
    153      -0.9556      2.00081
    154      -0.8926      2.01168
    155      -0.8300      2.05816
    156      -0.7745      2.02701
    157       3.5948      0.00000
    158       3.6399      0.00000
    159       3.7035      0.00000
    160       3.7613      0.00000
    161       3.8249      0.00000
    162       3.8757      0.00000
    163       3.9052      0.00000
    164       3.9483      0.00000
    165       4.1314      0.00000
    166       4.2146      0.00000
    167       4.2620      0.00000
    168       4.3325      0.00000
    169       5.0677      0.00000
    170       5.4355      0.00000
    171       5.5033      0.00000
    172       5.7120      0.00000
    173       5.8466      0.00000
    174       5.9913      0.00000
    175       6.0465      0.00000
    176       6.1661      0.00000
    177       6.3455      0.00000
    178       6.3969      0.00000
    179       6.4607      0.00000
    180       6.6038      0.00000
    181       7.0555      0.00000
    182       7.1064      0.00000
    183       7.2676      0.00000
    184       7.3403      0.00000
    185       7.6647      0.00000
    186       7.7629      0.00000
    187       7.8533      0.00000
    188       7.9512      0.00000
    189       8.0367      0.00000
    190       8.0695      0.00000
    191       8.1400      0.00000
    192       8.2212      0.00000
    193       8.3414      0.00000
    194       8.3689      0.00000
    195       8.4283      0.00000
    196       8.4785      0.00000
    197       8.6133      0.00000
    198       8.6652      0.00000
    199       8.8261      0.00000
    200       8.9432      0.00000
    201       9.0516      0.00000
    202       9.1136      0.00000
    203       9.1676      0.00000
    204       9.2748      0.00000
    205       9.3031      0.00000
    206       9.4113      0.00000
    207       9.5110      0.00000
    208       9.5723      0.00000
    209       9.6610      0.00000
    210       9.7455      0.00000
    211       9.8152      0.00000
    212       9.8999      0.00000
    213       9.9860      0.00000
    214      10.0317      0.00000
    215      10.1083      0.00000
    216      10.1508      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0182      2.00000
      2     -21.9967      2.00000
      3     -21.9648      2.00000
      4     -21.9541      2.00000
      5     -21.8775      2.00000
      6     -21.8756      2.00000
      7     -21.8436      2.00000
      8     -21.8339      2.00000
      9     -21.8116      2.00000
     10     -21.8004      2.00000
     11     -21.7850      2.00000
     12     -21.7741      2.00000
     13     -20.0357      2.00000
     14     -20.0338      2.00000
     15     -20.0322      2.00000
     16     -20.0308      2.00000
     17     -19.7789      2.00000
     18     -19.7525      2.00000
     19     -19.6984      2.00000
     20     -19.6852      2.00000
     21     -19.6027      2.00000
     22     -19.5997      2.00000
     23     -19.5487      2.00000
     24     -19.5441      2.00000
     25     -19.5072      2.00000
     26     -19.4978      2.00000
     27     -19.4656      2.00000
     28     -19.4646      2.00000
     29     -14.4665      2.00000
     30     -14.4658      2.00000
     31     -14.4637      2.00000
     32     -14.4630      2.00000
     33      -9.8372      2.00000
     34      -9.8045      2.00000
     35      -9.7542      2.00000
     36      -9.7179      2.00000
     37      -9.6386      2.00000
     38      -9.6267      2.00000
     39      -9.5837      2.00000
     40      -9.5588      2.00000
     41      -9.3856      2.00000
     42      -9.2986      2.00000
     43      -9.2632      2.00000
     44      -9.2213      2.00000
     45      -8.7176      2.00000
     46      -8.7066      2.00000
     47      -8.5844      2.00000
     48      -8.5760      2.00000
     49      -8.4106      2.00000
     50      -8.3611      2.00000
     51      -8.3025      2.00000
     52      -8.2783      2.00000
     53      -8.2110      2.00000
     54      -8.1333      2.00000
     55      -8.1130      2.00000
     56      -7.9877      2.00000
     57      -7.5389      2.00000
     58      -7.5206      2.00000
     59      -7.4915      2.00000
     60      -7.4692      2.00000
     61      -7.3992      2.00000
     62      -7.3765      2.00000
     63      -7.3614      2.00000
     64      -7.3441      2.00000
     65      -7.0965      2.00000
     66      -7.0912      2.00000
     67      -7.0772      2.00000
     68      -7.0467      2.00000
     69      -6.7519      2.00000
     70      -6.6895      2.00000
     71      -6.6782      2.00000
     72      -6.6446      2.00000
     73      -6.5761      2.00000
     74      -6.5554      2.00000
     75      -6.4771      2.00000
     76      -6.4293      2.00000
     77      -6.3223      2.00000
     78      -6.3041      2.00000
     79      -6.2454      2.00000
     80      -6.2024      2.00000
     81      -5.9878      2.00000
     82      -5.9264      2.00000
     83      -5.8089      2.00000
     84      -5.7795      2.00000
     85      -5.6411      2.00000
     86      -5.6068      2.00000
     87      -5.5756      2.00000
     88      -5.5402      2.00000
     89      -5.5024      2.00000
     90      -5.4833      2.00000
     91      -5.4171      2.00000
     92      -5.3652      2.00000
     93      -5.2238      2.00000
     94      -5.1642      2.00000
     95      -5.1190      2.00000
     96      -5.1050      2.00000
     97      -4.8880      2.00000
     98      -4.8299      2.00000
     99      -4.7766      2.00000
    100      -4.7385      2.00000
    101      -4.6969      2.00000
    102      -4.6693      2.00000
    103      -4.6257      2.00000
    104      -4.6126      2.00000
    105      -4.5838      2.00000
    106      -4.5139      2.00000
    107      -4.4629      2.00000
    108      -4.4265      2.00000
    109      -4.2663      2.00000
    110      -4.2487      2.00000
    111      -4.2409      2.00000
    112      -4.2171      2.00000
    113      -4.1153      2.00000
    114      -4.0409      2.00000
    115      -4.0117      2.00000
    116      -3.8821      2.00000
    117      -3.3347      2.00000
    118      -3.1310      2.00000
    119      -2.9359      2.00000
    120      -2.8803      2.00000
    121      -2.8045      2.00000
    122      -2.7654      2.00000
    123      -2.6217      2.00000
    124      -2.5356      2.00000
    125      -2.4784      2.00000
    126      -2.4237      2.00000
    127      -2.3657      2.00000
    128      -2.3338      2.00000
    129      -2.2974      2.00000
    130      -2.2735      2.00000
    131      -2.2442      2.00000
    132      -2.2113      2.00000
    133      -2.1751      2.00000
    134      -2.1119      2.00000
    135      -2.0781      2.00000
    136      -2.0483      2.00000
    137      -2.0127      2.00000
    138      -1.9909      2.00000
    139      -1.9611      2.00000
    140      -1.9286      2.00000
    141      -1.8614      2.00000
    142      -1.8005      2.00000
    143      -1.7548      2.00000
    144      -1.7393      2.00000
    145      -1.4823      2.00000
    146      -1.4483      2.00000
    147      -1.3473      2.00000
    148      -1.2886      2.00000
    149      -1.2322      2.00000
    150      -1.1691      2.00000
    151      -1.1339      2.00000
    152      -1.1052      2.00000
    153      -0.9569      2.00076
    154      -0.8914      2.01217
    155      -0.8305      2.05773
    156      -0.7744      2.02672
    157       3.5958      0.00000
    158       3.6405      0.00000
    159       3.6994      0.00000
    160       3.7628      0.00000
    161       3.8269      0.00000
    162       3.8747      0.00000
    163       3.9047      0.00000
    164       3.9489      0.00000
    165       4.1320      0.00000
    166       4.2152      0.00000
    167       4.2608      0.00000
    168       4.3324      0.00000
    169       5.0677      0.00000
    170       5.4356      0.00000
    171       5.5034      0.00000
    172       5.7117      0.00000
    173       5.8470      0.00000
    174       5.9904      0.00000
    175       6.0468      0.00000
    176       6.1662      0.00000
    177       6.3456      0.00000
    178       6.3970      0.00000
    179       6.4605      0.00000
    180       6.6041      0.00000
    181       7.0557      0.00000
    182       7.1065      0.00000
    183       7.2674      0.00000
    184       7.3401      0.00000
    185       7.6646      0.00000
    186       7.7634      0.00000
    187       7.8531      0.00000
    188       7.9509      0.00000
    189       8.0364      0.00000
    190       8.0691      0.00000
    191       8.1401      0.00000
    192       8.2213      0.00000
    193       8.3412      0.00000
    194       8.3688      0.00000
    195       8.4288      0.00000
    196       8.4793      0.00000
    197       8.6126      0.00000
    198       8.6652      0.00000
    199       8.8261      0.00000
    200       8.9435      0.00000
    201       9.0509      0.00000
    202       9.1129      0.00000
    203       9.1670      0.00000
    204       9.2753      0.00000
    205       9.3035      0.00000
    206       9.4124      0.00000
    207       9.5109      0.00000
    208       9.5717      0.00000
    209       9.6613      0.00000
    210       9.7461      0.00000
    211       9.8145      0.00000
    212       9.8993      0.00000
    213       9.9864      0.00000
    214      10.0326      0.00000
    215      10.1082      0.00000
    216      10.1501      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.965 -15.839   0.101   0.036   0.031  -0.127  -0.046  -0.039
-15.839  19.375  -0.129  -0.046  -0.039   0.162   0.058   0.050
  0.101  -0.129  -9.508  -0.017  -0.070  11.620   0.022   0.094
  0.036  -0.046  -0.017  -9.406  -0.030   0.022  11.484   0.040
  0.031  -0.039  -0.070  -0.030  -9.402   0.094   0.040  11.478
 -0.127   0.162  11.620   0.022   0.094 -14.091  -0.029  -0.126
 -0.046   0.058   0.022  11.484   0.040  -0.029 -13.909  -0.054
 -0.039   0.050   0.094   0.040  11.478  -0.126  -0.054 -13.900
 total augmentation occupancy for first ion, spin component:           1
  2.764   0.470  -0.423  -0.137  -0.162  -0.186  -0.061  -0.069
  0.470   0.155  -0.368  -0.127  -0.125  -0.096  -0.032  -0.035
 -0.423  -0.368   2.465   0.165   0.185   0.434   0.058   0.121
 -0.137  -0.127   0.165   2.023  -0.016   0.058   0.216   0.028
 -0.162  -0.125   0.185  -0.016   2.197   0.121   0.028   0.253
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.061  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.253   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.559   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.132
 18        1.570   3.562   0.000   5.132
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.562   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.581
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.264  39.663 249.870

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.52: real time    7.52
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.24985 -2965.42986 -3819.72902    -0.04409    -0.25074    -0.24553
  Hartree  3196.89624  3660.87127  3274.54123    -0.03503    -0.15840    -0.15284
  E(xc)   -1437.39892 -1434.99973 -1436.87594    -0.00002    -0.00016    -0.00005
  Local   -3196.04971 -4499.55581 -3308.30504     0.07960     0.40366     0.38697
  n-local  -948.36684  -979.41850  -965.26705    -0.00103    -0.00082    -0.00124
  augment   313.69035   319.29615   317.86420     0.00051     0.00066     0.00145
  Kinetic  5261.17789  5254.22525  5293.35343     0.00200     0.00630     0.01256
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89291     0.18251     0.77555     0.00195     0.00051     0.00131
  in kB       1.87215     0.38267     1.62608     0.00408     0.00107     0.00276
  external pressure =        1.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.991E+02 -.916E+02 -.113E+03   -.871E+02 0.131E+03 0.128E+03   -.120E+02 -.398E+02 -.144E+02   0.158E-02 -.215E-02 -.444E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.199E-02 0.670E-04 0.720E-03
   0.100E+03 0.911E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.169E-02 -.180E-02 -.784E-03
   -.100E+03 -.910E+02 -.114E+03   0.884E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.158E-02 -.404E-03 0.532E-03
   0.832E+02 -.987E+02 -.105E+03   -.122E+03 0.913E+02 0.117E+03   0.391E+02 0.744E+01 -.117E+02   -.309E-02 -.103E-02 -.154E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.467E-03 -.584E-03 0.140E-02
   0.838E+02 0.994E+02 -.105E+03   -.123E+03 -.920E+02 0.117E+03   0.392E+02 -.739E+01 -.118E+02   0.309E-02 0.381E-03 0.192E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.516E-03 -.156E-04 -.393E-03
   -.754E+02 -.882E+02 0.125E+03   0.112E+03 0.760E+02 -.145E+03   -.363E+02 0.121E+02 0.194E+02   0.323E-02 0.485E-03 0.111E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.181E-02 -.334E-03 -.902E-03
   -.760E+02 0.888E+02 0.126E+03   0.112E+03 -.768E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.247E-02 -.362E-03 -.965E-03
   0.757E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.154E-02 0.127E-02 0.302E-03
   -.642E+02 -.752E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.231E-02 -.140E-02 0.833E-04
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.136E-03 -.277E-03 -.984E-03
   -.652E+02 0.747E+02 0.128E+03   0.483E+02 -.107E+03 -.148E+03   0.169E+02 0.326E+02 0.195E+02   0.152E-02 -.225E-02 -.395E-03
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.519E-03 -.263E-03 0.953E-03
   -.813E+02 -.160E+03 -.504E+01   0.905E+02 0.183E+03 -.285E+02   -.927E+01 -.228E+02 0.335E+02   0.481E-02 0.842E-03 -.132E-02
   0.820E+02 0.160E+03 -.489E+01   -.913E+02 -.183E+03 -.286E+02   0.931E+01 0.228E+02 0.335E+02   0.129E-02 0.677E-03 0.265E-03
   -.821E+02 0.160E+03 -.482E+01   0.914E+02 -.183E+03 -.287E+02   -.932E+01 0.228E+02 0.335E+02   -.384E-02 0.300E-03 -.184E-02
   0.819E+02 -.160E+03 -.482E+01   -.912E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.121E-02 0.503E-03 0.168E-02
   0.100E+02 -.161E+03 0.416E+01   -.199E+02 0.185E+03 0.297E+02   0.984E+01 -.245E+02 -.339E+02   0.207E-02 0.970E-03 -.394E-03
   -.928E+01 0.161E+03 0.375E+01   0.191E+02 -.185E+03 0.301E+02   -.980E+01 0.245E+02 -.339E+02   0.465E-02 0.974E-03 0.204E-03
   0.991E+01 0.161E+03 0.413E+01   -.197E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   -.224E-02 -.630E-03 -.538E-03
   -.101E+02 -.161E+03 0.415E+01   0.199E+02 0.185E+03 0.297E+02   -.984E+01 -.245E+02 -.339E+02   -.374E-02 0.161E-03 0.643E-03
   -.590E+02 0.809E+02 0.411E+02   0.634E+02 -.858E+02 -.451E+02   -.439E+01 0.493E+01 0.395E+01   -.152E-03 -.742E-03 -.260E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.580E-03 -.325E-04 0.219E-03
   -.589E+02 -.809E+02 0.410E+02   0.633E+02 0.858E+02 -.449E+02   -.439E+01 -.493E+01 0.395E+01   0.125E-05 0.172E-03 -.437E-03
   0.587E+02 0.811E+02 0.410E+02   -.631E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.610E-03 -.983E-04 0.156E-03
   0.424E+02 0.390E+02 -.921E+02   -.454E+02 -.425E+02 0.985E+02   0.300E+01 0.343E+01 -.637E+01   0.699E-04 0.278E-03 -.770E-05
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.801E-03 -.517E-04 -.272E-03
   0.422E+02 -.390E+02 -.920E+02   -.452E+02 0.424E+02 0.984E+02   0.300E+01 -.344E+01 -.637E+01   -.216E-03 -.615E-03 -.466E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.621E-03 0.318E-03 0.302E-03
   -.269E+02 0.110E+03 -.467E+01   0.272E+02 -.118E+03 0.452E+01   -.290E+00 0.777E+01 0.149E+00   0.208E-02 0.559E-03 -.682E-03
   0.272E+02 -.110E+03 -.480E+01   -.275E+02 0.118E+03 0.466E+01   0.288E+00 -.777E+01 0.150E+00   0.158E-02 0.275E-03 0.734E-04
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.453E+01   -.289E+00 -.777E+01 0.151E+00   -.177E-02 -.405E-03 -.904E-03
   0.270E+02 0.110E+03 -.466E+01   -.273E+02 -.118E+03 0.451E+01   0.290E+00 0.777E+01 0.151E+00   -.125E-02 -.357E-03 0.114E-02
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.397E+02 -.254E+02   -.316E+01 0.372E+01 0.292E+01   0.280E-03 -.331E-04 0.111E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.201E-03 -.236E-04 -.975E-04
   -.328E+02 -.360E+02 0.225E+02   0.359E+02 0.397E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   -.440E-03 0.414E-03 -.223E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.245E-03 0.179E-04 0.105E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.233E+02 0.504E+02   0.222E+01 0.247E+01 -.466E+01   -.203E-03 0.354E-03 -.535E-04
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.218E-03 0.551E-04 0.835E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.233E+02 0.505E+02   0.222E+01 -.247E+01 -.467E+01   0.755E-04 -.344E-05 -.986E-04
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.206E-03 0.283E-04 0.171E-04
   -.705E+01 0.548E+02 -.745E+00   0.736E+01 -.604E+02 0.648E+00   -.311E+00 0.569E+01 0.945E-01   0.643E-03 -.799E-04 -.195E-03
   0.712E+01 -.547E+02 -.775E+00   -.743E+01 0.604E+02 0.678E+00   0.312E+00 -.569E+01 0.941E-01   0.438E-03 -.568E-04 -.688E-04
   -.710E+01 -.548E+02 -.744E+00   0.742E+01 0.604E+02 0.646E+00   -.312E+00 -.569E+01 0.947E-01   -.556E-03 -.145E-03 -.123E-03
   0.708E+01 0.548E+02 -.741E+00   -.739E+01 -.604E+02 0.642E+00   0.312E+00 0.569E+01 0.948E-01   -.345E-03 -.227E-03 0.423E-03
   -.118E+02 -.278E+02 0.234E+02   0.123E+02 0.338E+02 -.260E+02   -.510E+00 -.593E+01 0.257E+01   -.519E-03 -.363E-03 0.103E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.208E-03 0.156E-03 0.358E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.337E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.617E-03 -.179E-04 -.184E-03
   0.117E+02 -.278E+02 0.234E+02   -.123E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.172E-03 -.350E-04 -.440E-04
   0.357E+01 0.243E+02 0.305E+02   -.284E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.714E-03 0.659E-03 0.444E-03
   -.361E+01 -.243E+02 0.305E+02   0.289E+01 0.290E+02 -.353E+02   0.727E+00 -.464E+01 0.479E+01   -.198E-03 -.204E-04 0.441E-03
   0.363E+01 -.243E+02 0.305E+02   -.290E+01 0.290E+02 -.352E+02   -.727E+00 -.464E+01 0.479E+01   0.757E-03 0.778E-04 -.248E-03
   -.360E+01 0.243E+02 0.305E+02   0.287E+01 -.290E+02 -.352E+02   0.728E+00 0.464E+01 0.479E+01   0.170E-03 -.661E-04 -.996E-04
   -.389E+02 0.800E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.824E-03 0.213E-03 -.321E-03
   0.389E+02 -.804E+00 -.190E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.162E-03 0.201E-03 0.696E-03
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.240E-03 -.297E-04 -.337E-03
   0.389E+02 0.802E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.157E-06 -.850E-05 -.178E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.331E-03 0.107E-03 0.852E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.844E-03 0.142E-03 -.107E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.346E-03 -.181E-04 -.440E-04
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.749E-03 0.866E-05 0.295E-03
   0.157E+02 0.323E+02 -.306E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.349E-03 0.265E-04 0.838E-04
   -.157E+02 -.323E+02 -.306E+02   0.153E+02 0.375E+02 0.352E+02   0.434E+00 -.528E+01 -.467E+01   -.102E-02 0.172E-03 0.111E-03
   0.157E+02 -.323E+02 -.305E+02   -.153E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.384E-03 -.127E-03 -.619E-04
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.903E-03 -.814E-04 0.175E-03
   -.512E+02 0.344E+00 0.464E+02   0.562E+02 0.113E+00 -.493E+02   -.495E+01 -.462E+00 0.294E+01   -.368E-03 0.753E-03 0.305E-03
   0.510E+02 -.348E+00 0.464E+02   -.560E+02 -.114E+00 -.494E+02   0.494E+01 0.468E+00 0.295E+01   -.188E-02 0.496E-03 0.191E-02
   -.510E+02 -.349E+00 0.463E+02   0.560E+02 -.113E+00 -.493E+02   -.494E+01 0.468E+00 0.293E+01   0.283E-02 -.650E-04 -.113E-02
   0.511E+02 0.346E+00 0.463E+02   -.561E+02 0.115E+00 -.493E+02   0.495E+01 -.466E+00 0.294E+01   0.134E-02 -.215E-03 -.890E-04
   0.140E+03 0.201E+02 0.397E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.145E-02 -.620E-04 0.390E-02
   -.140E+03 -.201E+02 0.401E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.348E-02 0.528E-03 0.573E-03
   0.140E+03 -.201E+02 0.407E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.219E-02 -.475E-03 0.103E-03
   -.140E+03 0.201E+02 0.405E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.301E-02 -.364E-03 0.859E-03
   -.290E+02 0.554E+01 -.137E+01   0.283E+02 -.568E+01 0.126E+01   0.608E+00 0.145E+00 0.114E+00   0.152E-01 -.304E-03 0.967E-03
   0.311E+02 -.555E+01 -.110E+01   -.304E+02 0.569E+01 0.990E+00   -.640E+00 -.143E+00 0.111E+00   0.406E-02 0.104E-02 -.114E-02
   -.312E+02 -.552E+01 -.110E+01   0.306E+02 0.569E+01 0.990E+00   0.615E+00 -.161E+00 0.111E+00   -.133E-01 -.421E-02 -.244E-02
   0.309E+02 0.555E+01 -.111E+01   -.303E+02 -.569E+01 0.990E+00   -.642E+00 0.145E+00 0.116E+00   -.396E-02 -.108E-02 0.214E-02
 -----------------------------------------------------------------------------------------------
   0.224E+00 0.460E-01 -.869E+02   -.174E-12 -.340E-12 0.215E-13   -.263E+00 -.372E-01 0.868E+02   0.535E-02 -.823E-02 0.344E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292         0.005605     -0.003783     -0.005754
      5.85174      4.41008      7.77832         0.009072     -0.000574      0.002947
      7.23227      0.58482      2.05292        -0.011780      0.003753      0.001176
      1.49040      7.06570      7.77832         0.008475      0.000816      0.002262
      1.17849      1.78907      2.03720        -0.014360      0.000814      0.003169
      7.54419      5.86146      7.76259         0.002682     -0.006469      0.003149
      5.53982      2.03619      2.03720         0.000743     -0.007900      0.004762
      3.18285      5.61433      7.76259         0.002184      0.006455      0.001352
      3.88750      5.58035      0.47905         0.001359     -0.001193      0.001835
      4.83517      2.07017      6.20445         0.001928     -0.001274     -0.001269
      8.24884      5.89543      0.47905        -0.012624     -0.008230      0.001080
      0.47384      1.75509      6.20445         0.001600      0.001131     -0.001799
      2.19921      7.04183      0.44383        -0.001199      0.002896     -0.003632
      6.52346      0.60869      6.16923        -0.002499      0.000018     -0.000995
      6.56055      4.43396      0.44383         0.014957     -0.001979     -0.008836
      2.16213      3.21657      6.16923        -0.002677     -0.000400     -0.001159
      4.95944      4.93485      3.06032         0.006221     -0.002745     -0.005382
      3.76324      2.71567      8.78572        -0.003117      0.003532     -0.009292
      0.59810      6.54093      3.06032         0.000923      0.004448     -0.005954
      8.12457      1.10959      8.78572        -0.001448     -0.004494     -0.005720
      4.40000      4.87738      5.22096         0.000385     -0.006314     -0.000255
      4.32268      2.77314     10.94636         0.004243      0.008931      0.003313
      0.03866      6.59841      5.22096         0.000235      0.006055      0.003252
      8.68401      1.05212     10.94636        -0.000608     -0.006483      0.001810
      2.37244      2.12406      1.73943         0.030981      0.000903     -0.012441
      6.35023      5.52646      7.46483        -0.014371      0.015980     -0.013823
      6.73378      1.70120      1.73943         0.023483      0.007226     -0.012475
      1.98889      5.94933      7.46483        -0.013706     -0.016424     -0.013982
      2.81168      6.04831      0.95156         0.004015     -0.015869      0.014289
      5.91099      1.60222      6.67695         0.005520      0.007677      0.013094
      7.17302      5.42748      0.95156         0.011262      0.023435      0.016004
      1.54966      2.22304      6.67695         0.006249     -0.007198      0.013224
      4.70718      4.30298      4.13649        -0.001317      0.012656      0.007023
      4.01549      3.34754      9.86189         0.003171     -0.014710      0.010875
      0.34584      7.17281      4.13649        -0.000359     -0.014249      0.005058
      8.37683      0.47772      9.86189         0.001054      0.015099      0.004882
      2.98832      1.39735      1.17067        -0.000813      0.001538      0.000861
      5.73435      6.25318      6.89606         0.001427     -0.002171      0.001074
      7.34966      2.42791      1.17067         0.000859     -0.003279      0.001069
      1.37301      5.22261      6.89606         0.001396      0.002176      0.001046
      2.37727      5.57205      1.85315         0.001601      0.000267     -0.000766
      6.34540      2.07847      7.57855         0.000060     -0.001167     -0.000530
      6.73861      5.90374      1.85315         0.000624     -0.001304     -0.000693
      1.98406      1.74679      7.57855         0.000215      0.001145     -0.000505
      4.76269      3.19589      4.11436         0.000012      0.001384     -0.001210
      3.95998      4.45464      9.83976         0.000528     -0.000796     -0.000965
      0.40136      0.62937      4.11436         0.000424     -0.000941     -0.001401
      8.32132      7.02115      9.83976         0.000700      0.000958     -0.001597
      0.71609      4.85159      3.46300         0.000236      0.002186      0.001322
      8.00658      2.79893      9.18840         0.000947     -0.003082      0.001252
      5.07743      6.62420      3.46300        -0.000611     -0.001932      0.001457
      3.64524      1.02633      9.18840         0.001310      0.002688      0.001530
      0.74117      3.15247      3.13074        -0.000844      0.006177      0.006274
      7.98150      4.49805      8.85614         0.002916     -0.007078      0.007349
      5.10251      0.67279      3.13074        -0.003651     -0.009409      0.009552
      3.62016      6.97773      8.85614         0.003386      0.007787      0.008213
      1.38574      3.72703      4.60455        -0.002057      0.002605     -0.007168
      7.33694      3.92350     10.32994         0.004962     -0.004057     -0.011061
      5.74708      0.09823      4.60455        -0.002087     -0.002624     -0.006603
      2.97560      7.55229     10.32994         0.002940      0.002359     -0.005919
      7.95018      4.68042      4.99747         0.003841     -0.003885     -0.001536
      0.77249      2.97011     10.72287        -0.002419      0.003717     -0.001390
      3.58884      6.79537      4.99747         0.004120      0.003873     -0.001642
      5.13383      0.85515     10.72287        -0.003907     -0.003613     -0.001837
      8.13240      3.03149      5.17369        -0.000424      0.006562     -0.003881
      0.59027      4.61903     10.89909         0.002546     -0.007321     -0.004580
      3.77106      0.79377      5.17369        -0.000219     -0.006704     -0.003924
      4.95161      6.85675     10.89909        -0.000577      0.006372     -0.003282
      0.63090      3.88174      3.88237         0.009766     -0.004560     -0.000708
      8.09177      3.76879      9.60776        -0.009685      0.005987      0.000637
      4.99224      7.59405      3.88237         0.009488      0.006063     -0.002445
      3.73043      0.05648      9.60776        -0.008601     -0.005493     -0.001495
      8.04581      3.79255      4.47702        -0.010937     -0.003964      0.003045
      0.67686      3.85797     10.20242         0.009963      0.004421      0.004076
      3.68447      0.03271      4.47702        -0.010016      0.004021      0.003846
      5.03820      7.61781     10.20242         0.011959     -0.003993      0.002430
      4.73123      3.82033      1.26521        -0.092811      0.000764      0.001252
      3.99894      3.83020      6.99060        -0.000660     -0.001185     -0.000429
      0.36239      0.00493      1.26521         0.007730      0.003323     -0.000542
      8.36028      7.64559      6.99060         0.000085      0.000643     -0.001965
 -----------------------------------------------------------------------------------
    total drift:                               -0.033245      0.000585     -0.157860


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62156751 eV

  energy  without entropy=     -482.63878365  energy(sigma->0) =     -482.62730622

 d Force = 0.7813141E-03[-0.673E-03, 0.224E-02]  d Energy = 0.7595981E-03 0.217E-04
 d Force = 0.7431997E-01[ 0.657E-01, 0.830E-01]  d Ewald  = 0.7431994E-01 0.312E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  64/ 66
  Displacement:        1/  2
  Total:             127/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.90
     LOOP+:  cpu time   40.05: real time   41.29


----------------------------------------- Iteration  129(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.14: real time    5.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.24: real time    5.24

 eigenvalue-minimisations  :  4200
 total energy-change (2. order) : 0.8197151E-04  (-0.8236717E-01)
 number of electron     312.0020600 magnetization 
 augmentation part       51.5868424 magnetization 

 Broyden mixing:
  rms(total) = 0.82065E-02    rms(broyden)= 0.80708E-02
  rms(prec ) = 0.97692E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.87069025
  -Hartree energ DENC   =    -10132.75275951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33581226
  PAW double counting   =     28141.67491530   -28902.81314804
  entropy T*S    EENTRO =         0.01723773
  eigenvalues    EBANDS =     -2544.60205241
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62148644 eV

  energy without entropy =     -482.63872417  energy(sigma->0) =     -482.62723235


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  129(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.44: real time    5.45
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.52: real time    5.54

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.1376059E-03  (-0.1632316E-03)
 number of electron     312.0020600 magnetization 
 augmentation part       51.5868456 magnetization 

 Broyden mixing:
  rms(total) = 0.48676E-02    rms(broyden)= 0.48580E-02
  rms(prec ) = 0.59586E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9475
  1.9475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.87069025
  -Hartree energ DENC   =    -10132.75068718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33595203
  PAW double counting   =     28141.83625644   -28902.97803823
  entropy T*S    EENTRO =         0.01725457
  eigenvalues    EBANDS =     -2544.60086990
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62162404 eV

  energy without entropy =     -482.63887862  energy(sigma->0) =     -482.62737557


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  129(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    6.36: real time    6.37
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.44: real time    6.45

 eigenvalue-minimisations  :  5472
 total energy-change (2. order) : 0.5608025E-04  (-0.1283233E-04)
 number of electron     312.0020600 magnetization 
 augmentation part       51.5868222 magnetization 

 Broyden mixing:
  rms(total) = 0.16387E-02    rms(broyden)= 0.16368E-02
  rms(prec ) = 0.21424E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5771
  0.8750  2.2792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.87069025
  -Hartree energ DENC   =    -10132.75182984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33626984
  PAW double counting   =     28142.06328725   -28903.20669434
  entropy T*S    EENTRO =         0.01725888
  eigenvalues    EBANDS =     -2544.59836796
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62156796 eV

  energy without entropy =     -482.63882684  energy(sigma->0) =     -482.62732092


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  129(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.67: real time    5.68
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.75: real time    5.76

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) : 0.1436397E-06  (-0.7844751E-05)
 number of electron     312.0020600 magnetization 
 augmentation part       51.5868006 magnetization 

 Broyden mixing:
  rms(total) = 0.12686E-02    rms(broyden)= 0.12682E-02
  rms(prec ) = 0.16000E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4204
  2.1681  1.0466  1.0466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.87069025
  -Hartree energ DENC   =    -10132.75050126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33627794
  PAW double counting   =     28142.11799922   -28903.26204399
  entropy T*S    EENTRO =         0.01726402
  eigenvalues    EBANDS =     -2544.59907196
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62156782 eV

  energy without entropy =     -482.63883183  energy(sigma->0) =     -482.62732249


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  129(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.01: real time    6.02
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.09: real time    6.10

 eigenvalue-minimisations  :  5040
 total energy-change (2. order) : 0.3448314E-05  (-0.9863951E-06)
 number of electron     312.0020600 magnetization 
 augmentation part       51.5868323 magnetization 

 Broyden mixing:
  rms(total) = 0.47223E-03    rms(broyden)= 0.47185E-03
  rms(prec ) = 0.73364E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4545
  2.4980  1.1498  1.0850  1.0850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.87069025
  -Hartree energ DENC   =    -10132.74948961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33627510
  PAW double counting   =     28142.09990143   -28903.24245286
  entropy T*S    EENTRO =         0.01726502
  eigenvalues    EBANDS =     -2544.60157167
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62156437 eV

  energy without entropy =     -482.63882939  energy(sigma->0) =     -482.62731938


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  129(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.96: real time    5.96
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.04: real time    6.05

 eigenvalue-minimisations  :  5016
 total energy-change (2. order) : 0.1206567E-05  (-0.2963043E-06)
 number of electron     312.0020600 magnetization 
 augmentation part       51.5868147 magnetization 

 Broyden mixing:
  rms(total) = 0.21887E-03    rms(broyden)= 0.21878E-03
  rms(prec ) = 0.36766E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3769
  2.5316  1.2114  1.2114  1.0895  0.8403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.87069025
  -Hartree energ DENC   =    -10132.75018985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33632485
  PAW double counting   =     28142.11163809   -28903.25519888
  entropy T*S    EENTRO =         0.01726460
  eigenvalues    EBANDS =     -2544.59991020
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62156316 eV

  energy without entropy =     -482.63882777  energy(sigma->0) =     -482.62731803


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  129(   7)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    6.52: real time    6.52
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.58: real time    6.59

 eigenvalue-minimisations  :  5640
 total energy-change (2. order) : 0.1431808E-06  (-0.9181663E-07)
 number of electron     312.0020600 magnetization 
 augmentation part       51.5868147 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10618.87069025
  -Hartree energ DENC   =    -10132.74973436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33630911
  PAW double counting   =     28142.11225496   -28903.25563337
  entropy T*S    EENTRO =         0.01726542
  eigenvalues    EBANDS =     -2544.60053301
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62156302 eV

  energy without entropy =     -482.63882844  energy(sigma->0) =     -482.62731816


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8843
   2-  1s   -505.8690
   3-  1s   -505.8644
   4-  1s   -505.8695
   5-  1s   -506.0346
   6-  1s   -506.0266
   7-  1s   -506.0187
   8-  1s   -506.0273
   9-  1s   -506.0403
  10-  1s   -506.0319
  11-  1s   -506.0239
  12-  1s   -506.0323
  13-  1s   -506.1518
  14-  1s   -506.1467
  15-  1s   -506.1315
  16-  1s   -506.1475
  17-  1s   -505.9714
  18-  1s   -505.9764
  19-  1s   -505.9742
  20-  1s   -505.9733
  21-  1s   -505.9154
  22-  1s   -505.9205
  23-  1s   -505.9165
  24-  1s   -505.9155
  25-  1s   -267.2678
  26-  1s   -267.2570
  27-  1s   -267.2513
  28-  1s   -267.2576
  29-  1s   -267.3802
  30-  1s   -267.3740
  31-  1s   -267.3636
  32-  1s   -267.3745
  33-  1s   -267.2738
  34-  1s   -267.2780
  35-  1s   -267.2754
  36-  1s   -267.2743
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3158
  70-  1s   -378.3119
  71-  1s   -378.3128
  72-  1s   -378.3159
  73-  1s   -376.6138
  74-  1s   -376.6127
  75-  1s   -376.6139
  76-  1s   -376.6153
  77-  1s  -9518.5425  2s  -1151.9867  2p   -997.6370  3s   -123.5712  3p    -77.7686
     
  78-  1s  -9518.5435  2s  -1151.9876  2p   -997.6378  3s   -123.5720  3p    -77.7693
     
  79-  1s  -9518.5432  2s  -1151.9872  2p   -997.6375  3s   -123.5716  3p    -77.7690
     
  80-  1s  -9518.5432  2s  -1151.9872  2p   -997.6375  3s   -123.5716  3p    -77.7690
     

 E-fermi :  -0.6835     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0693      2.00000
      2     -22.0256      2.00000
      3     -21.9412      2.00000
      4     -21.9378      2.00000
      5     -21.8696      2.00000
      6     -21.8681      2.00000
      7     -21.8354      2.00000
      8     -21.8233      2.00000
      9     -21.8094      2.00000
     10     -21.7908      2.00000
     11     -21.7850      2.00000
     12     -21.7673      2.00000
     13     -20.0417      2.00000
     14     -20.0347      2.00000
     15     -20.0314      2.00000
     16     -20.0304      2.00000
     17     -19.8453      2.00000
     18     -19.7945      2.00000
     19     -19.6576      2.00000
     20     -19.6523      2.00000
     21     -19.6000      2.00000
     22     -19.5821      2.00000
     23     -19.5565      2.00000
     24     -19.5427      2.00000
     25     -19.5190      2.00000
     26     -19.4719      2.00000
     27     -19.4666      2.00000
     28     -19.4645      2.00000
     29     -14.4694      2.00000
     30     -14.4683      2.00000
     31     -14.4614      2.00000
     32     -14.4606      2.00000
     33      -9.9369      2.00000
     34      -9.8825      2.00000
     35      -9.8638      2.00000
     36      -9.8050      2.00000
     37      -9.7419      2.00000
     38      -9.6712      2.00000
     39      -9.5965      2.00000
     40      -9.5908      2.00000
     41      -9.2703      2.00000
     42      -9.1531      2.00000
     43      -9.1307      2.00000
     44      -9.0391      2.00000
     45      -8.5990      2.00000
     46      -8.5970      2.00000
     47      -8.5914      2.00000
     48      -8.5706      2.00000
     49      -8.5227      2.00000
     50      -8.5212      2.00000
     51      -8.2621      2.00000
     52      -8.2451      2.00000
     53      -8.2318      2.00000
     54      -8.2243      2.00000
     55      -7.8154      2.00000
     56      -7.6452      2.00000
     57      -7.6273      2.00000
     58      -7.6086      2.00000
     59      -7.5385      2.00000
     60      -7.4444      2.00000
     61      -7.4302      2.00000
     62      -7.4182      2.00000
     63      -7.3524      2.00000
     64      -7.3361      2.00000
     65      -7.1526      2.00000
     66      -7.1365      2.00000
     67      -7.1292      2.00000
     68      -7.0485      2.00000
     69      -6.8052      2.00000
     70      -6.7703      2.00000
     71      -6.7385      2.00000
     72      -6.7288      2.00000
     73      -6.6522      2.00000
     74      -6.5495      2.00000
     75      -6.4865      2.00000
     76      -6.3987      2.00000
     77      -6.2663      2.00000
     78      -6.2077      2.00000
     79      -6.1108      2.00000
     80      -6.0838      2.00000
     81      -6.0539      2.00000
     82      -5.9085      2.00000
     83      -5.7584      2.00000
     84      -5.7165      2.00000
     85      -5.6812      2.00000
     86      -5.5978      2.00000
     87      -5.5753      2.00000
     88      -5.5545      2.00000
     89      -5.4953      2.00000
     90      -5.4486      2.00000
     91      -5.4180      2.00000
     92      -5.4024      2.00000
     93      -5.3020      2.00000
     94      -5.2334      2.00000
     95      -5.1424      2.00000
     96      -5.0659      2.00000
     97      -4.9865      2.00000
     98      -4.9597      2.00000
     99      -4.8246      2.00000
    100      -4.7698      2.00000
    101      -4.7549      2.00000
    102      -4.6332      2.00000
    103      -4.5855      2.00000
    104      -4.5693      2.00000
    105      -4.5183      2.00000
    106      -4.4821      2.00000
    107      -4.4395      2.00000
    108      -4.4191      2.00000
    109      -4.2602      2.00000
    110      -4.2428      2.00000
    111      -4.2038      2.00000
    112      -4.1355      2.00000
    113      -4.0989      2.00000
    114      -3.8960      2.00000
    115      -3.7722      2.00000
    116      -3.7670      2.00000
    117      -3.7461      2.00000
    118      -3.3498      2.00000
    119      -2.9812      2.00000
    120      -2.8435      2.00000
    121      -2.8108      2.00000
    122      -2.7221      2.00000
    123      -2.6725      2.00000
    124      -2.6626      2.00000
    125      -2.5902      2.00000
    126      -2.5055      2.00000
    127      -2.4762      2.00000
    128      -2.4434      2.00000
    129      -2.3611      2.00000
    130      -2.3138      2.00000
    131      -2.2922      2.00000
    132      -2.2899      2.00000
    133      -2.2034      2.00000
    134      -2.1683      2.00000
    135      -2.1078      2.00000
    136      -2.0874      2.00000
    137      -2.0764      2.00000
    138      -2.0564      2.00000
    139      -1.8705      2.00000
    140      -1.8645      2.00000
    141      -1.8265      2.00000
    142      -1.6534      2.00000
    143      -1.6412      2.00000
    144      -1.6303      2.00000
    145      -1.3527      2.00000
    146      -1.3068      2.00000
    147      -1.3056      2.00000
    148      -1.2424      2.00000
    149      -1.2416      2.00000
    150      -1.2146      2.00000
    151      -1.1646      2.00000
    152      -1.0576      2.00000
    153      -1.0273      2.00001
    154      -0.8157      2.06836
    155      -0.7471      1.87168
    156      -0.6972      1.23038
    157       3.5932      0.00000
    158       3.6318      0.00000
    159       3.6911      0.00000
    160       3.7626      0.00000
    161       3.7817      0.00000
    162       3.8887      0.00000
    163       4.0249      0.00000
    164       4.0736      0.00000
    165       4.1124      0.00000
    166       4.1252      0.00000
    167       4.2112      0.00000
    168       4.3912      0.00000
    169       4.6195      0.00000
    170       5.1043      0.00000
    171       5.7015      0.00000
    172       5.8615      0.00000
    173       6.0740      0.00000
    174       6.1392      0.00000
    175       6.3194      0.00000
    176       6.3984      0.00000
    177       6.5799      0.00000
    178       6.5966      0.00000
    179       6.7149      0.00000
    180       6.7669      0.00000
    181       6.8681      0.00000
    182       7.1125      0.00000
    183       7.1320      0.00000
    184       7.4113      0.00000
    185       7.4694      0.00000
    186       7.6088      0.00000
    187       7.7296      0.00000
    188       7.7434      0.00000
    189       7.8678      0.00000
    190       7.9214      0.00000
    191       8.0119      0.00000
    192       8.2310      0.00000
    193       8.2325      0.00000
    194       8.2652      0.00000
    195       8.3174      0.00000
    196       8.4376      0.00000
    197       8.5591      0.00000
    198       8.7080      0.00000
    199       8.7358      0.00000
    200       8.7649      0.00000
    201       8.9248      0.00000
    202       9.0865      0.00000
    203       9.2603      0.00000
    204       9.2761      0.00000
    205       9.2805      0.00000
    206       9.3799      0.00000
    207       9.4440      0.00000
    208       9.5963      0.00000
    209       9.7445      0.00000
    210       9.7463      0.00000
    211       9.7598      0.00000
    212       9.9048      0.00000
    213       9.9969      0.00000
    214      10.1729      0.00000
    215      10.1800      0.00000
    216      10.1924      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0433      2.00000
      2     -22.0051      2.00000
      3     -21.9814      2.00000
      4     -21.9587      2.00000
      5     -21.8579      2.00000
      6     -21.8544      2.00000
      7     -21.8361      2.00000
      8     -21.8292      2.00000
      9     -21.8081      2.00000
     10     -21.7999      2.00000
     11     -21.7827      2.00000
     12     -21.7714      2.00000
     13     -20.0390      2.00000
     14     -20.0345      2.00000
     15     -20.0331      2.00000
     16     -20.0310      2.00000
     17     -19.8034      2.00000
     18     -19.7601      2.00000
     19     -19.7117      2.00000
     20     -19.6891      2.00000
     21     -19.5793      2.00000
     22     -19.5619      2.00000
     23     -19.5498      2.00000
     24     -19.5419      2.00000
     25     -19.5163      2.00000
     26     -19.4899      2.00000
     27     -19.4756      2.00000
     28     -19.4703      2.00000
     29     -14.4675      2.00000
     30     -14.4664      2.00000
     31     -14.4631      2.00000
     32     -14.4621      2.00000
     33      -9.9208      2.00000
     34      -9.8906      2.00000
     35      -9.8385      2.00000
     36      -9.8094      2.00000
     37      -9.7196      2.00000
     38      -9.6570      2.00000
     39      -9.6423      2.00000
     40      -9.6172      2.00000
     41      -9.2397      2.00000
     42      -9.1819      2.00000
     43      -9.0579      2.00000
     44      -9.0245      2.00000
     45      -8.6124      2.00000
     46      -8.6030      2.00000
     47      -8.5882      2.00000
     48      -8.5779      2.00000
     49      -8.4770      2.00000
     50      -8.4173      2.00000
     51      -8.3003      2.00000
     52      -8.2587      2.00000
     53      -8.2427      2.00000
     54      -8.1906      2.00000
     55      -8.1108      2.00000
     56      -7.9648      2.00000
     57      -7.5915      2.00000
     58      -7.5273      2.00000
     59      -7.4510      2.00000
     60      -7.4230      2.00000
     61      -7.4152      2.00000
     62      -7.3920      2.00000
     63      -7.3860      2.00000
     64      -7.3546      2.00000
     65      -7.1428      2.00000
     66      -7.1293      2.00000
     67      -7.0798      2.00000
     68      -7.0573      2.00000
     69      -6.7833      2.00000
     70      -6.7302      2.00000
     71      -6.6834      2.00000
     72      -6.6355      2.00000
     73      -6.5883      2.00000
     74      -6.5626      2.00000
     75      -6.4242      2.00000
     76      -6.3956      2.00000
     77      -6.3071      2.00000
     78      -6.2474      2.00000
     79      -6.2131      2.00000
     80      -6.1388      2.00000
     81      -5.9833      2.00000
     82      -5.8505      2.00000
     83      -5.8418      2.00000
     84      -5.7270      2.00000
     85      -5.6912      2.00000
     86      -5.6155      2.00000
     87      -5.5822      2.00000
     88      -5.5563      2.00000
     89      -5.5089      2.00000
     90      -5.4916      2.00000
     91      -5.4293      2.00000
     92      -5.4170      2.00000
     93      -5.1945      2.00000
     94      -5.1612      2.00000
     95      -5.1479      2.00000
     96      -5.0744      2.00000
     97      -4.8650      2.00000
     98      -4.8114      2.00000
     99      -4.7857      2.00000
    100      -4.6901      2.00000
    101      -4.6796      2.00000
    102      -4.6266      2.00000
    103      -4.6243      2.00000
    104      -4.5688      2.00000
    105      -4.5651      2.00000
    106      -4.5117      2.00000
    107      -4.4949      2.00000
    108      -4.4376      2.00000
    109      -4.2503      2.00000
    110      -4.2286      2.00000
    111      -4.1594      2.00000
    112      -4.1436      2.00000
    113      -4.1032      2.00000
    114      -4.0444      2.00000
    115      -4.0236      2.00000
    116      -3.9783      2.00000
    117      -3.6302      2.00000
    118      -3.2890      2.00000
    119      -3.2708      2.00000
    120      -3.1065      2.00000
    121      -2.6450      2.00000
    122      -2.6428      2.00000
    123      -2.5924      2.00000
    124      -2.5399      2.00000
    125      -2.4777      2.00000
    126      -2.4323      2.00000
    127      -2.3990      2.00000
    128      -2.3942      2.00000
    129      -2.3102      2.00000
    130      -2.2700      2.00000
    131      -2.2422      2.00000
    132      -2.2009      2.00000
    133      -2.1929      2.00000
    134      -2.1647      2.00000
    135      -2.1454      2.00000
    136      -2.1198      2.00000
    137      -2.0780      2.00000
    138      -2.0133      2.00000
    139      -1.9755      2.00000
    140      -1.8600      2.00000
    141      -1.8551      2.00000
    142      -1.7260      2.00000
    143      -1.6655      2.00000
    144      -1.6591      2.00000
    145      -1.3646      2.00000
    146      -1.2940      2.00000
    147      -1.2862      2.00000
    148      -1.2709      2.00000
    149      -1.1884      2.00000
    150      -1.1797      2.00000
    151      -1.0918      2.00000
    152      -1.0400      2.00001
    153      -0.9924      2.00011
    154      -0.9058      2.00728
    155      -0.8504      2.03976
    156      -0.8218      2.06474
    157       3.6025      0.00000
    158       3.6730      0.00000
    159       3.7487      0.00000
    160       3.8153      0.00000
    161       3.8472      0.00000
    162       3.8716      0.00000
    163       3.9512      0.00000
    164       3.9867      0.00000
    165       4.0911      0.00000
    166       4.1523      0.00000
    167       4.2190      0.00000
    168       4.3329      0.00000
    169       4.8235      0.00000
    170       5.2867      0.00000
    171       5.2948      0.00000
    172       5.6497      0.00000
    173       6.0299      0.00000
    174       6.0922      0.00000
    175       6.2623      0.00000
    176       6.3021      0.00000
    177       6.5864      0.00000
    178       6.6037      0.00000
    179       6.7459      0.00000
    180       6.8538      0.00000
    181       6.9324      0.00000
    182       7.0517      0.00000
    183       7.1396      0.00000
    184       7.2961      0.00000
    185       7.4430      0.00000
    186       7.5846      0.00000
    187       7.6264      0.00000
    188       7.8729      0.00000
    189       7.9651      0.00000
    190       7.9950      0.00000
    191       8.1631      0.00000
    192       8.1975      0.00000
    193       8.3445      0.00000
    194       8.4214      0.00000
    195       8.4656      0.00000
    196       8.5284      0.00000
    197       8.6289      0.00000
    198       8.7013      0.00000
    199       8.7920      0.00000
    200       8.9028      0.00000
    201       9.0016      0.00000
    202       9.1247      0.00000
    203       9.1629      0.00000
    204       9.2241      0.00000
    205       9.2469      0.00000
    206       9.2979      0.00000
    207       9.3237      0.00000
    208       9.5386      0.00000
    209       9.6533      0.00000
    210       9.7179      0.00000
    211       9.9642      0.00000
    212      10.0210      0.00000
    213      10.0675      0.00000
    214      10.0991      0.00000
    215      10.1434      0.00000
    216      10.1592      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0386      2.00000
      2     -22.0112      2.00000
      3     -21.9322      2.00000
      4     -21.9288      2.00000
      5     -21.9018      2.00000
      6     -21.8944      2.00000
      7     -21.8306      2.00000
      8     -21.8235      2.00000
      9     -21.8066      2.00000
     10     -21.8009      2.00000
     11     -21.7903      2.00000
     12     -21.7735      2.00000
     13     -20.0366      2.00000
     14     -20.0337      2.00000
     15     -20.0316      2.00000
     16     -20.0305      2.00000
     17     -19.8125      2.00000
     18     -19.7774      2.00000
     19     -19.6552      2.00000
     20     -19.6457      2.00000
     21     -19.6375      2.00000
     22     -19.6323      2.00000
     23     -19.5344      2.00000
     24     -19.5321      2.00000
     25     -19.4994      2.00000
     26     -19.4801      2.00000
     27     -19.4746      2.00000
     28     -19.4698      2.00000
     29     -14.4672      2.00000
     30     -14.4666      2.00000
     31     -14.4628      2.00000
     32     -14.4622      2.00000
     33      -9.8457      2.00000
     34      -9.7932      2.00000
     35      -9.7718      2.00000
     36      -9.7074      2.00000
     37      -9.6745      2.00000
     38      -9.6385      2.00000
     39      -9.5721      2.00000
     40      -9.5264      2.00000
     41      -9.4235      2.00000
     42      -9.2914      2.00000
     43      -9.2447      2.00000
     44      -9.2057      2.00000
     45      -8.7073      2.00000
     46      -8.6969      2.00000
     47      -8.5780      2.00000
     48      -8.5747      2.00000
     49      -8.4446      2.00000
     50      -8.4290      2.00000
     51      -8.2654      2.00000
     52      -8.2580      2.00000
     53      -8.2103      2.00000
     54      -8.1837      2.00000
     55      -8.0539      2.00000
     56      -7.9381      2.00000
     57      -7.5540      2.00000
     58      -7.5186      2.00000
     59      -7.4885      2.00000
     60      -7.4632      2.00000
     61      -7.4218      2.00000
     62      -7.3797      2.00000
     63      -7.3581      2.00000
     64      -7.3420      2.00000
     65      -7.1007      2.00000
     66      -7.0999      2.00000
     67      -7.0742      2.00000
     68      -7.0374      2.00000
     69      -6.7307      2.00000
     70      -6.6752      2.00000
     71      -6.6700      2.00000
     72      -6.6218      2.00000
     73      -6.5953      2.00000
     74      -6.5820      2.00000
     75      -6.4896      2.00000
     76      -6.4883      2.00000
     77      -6.3064      2.00000
     78      -6.3004      2.00000
     79      -6.2254      2.00000
     80      -6.2182      2.00000
     81      -6.0018      2.00000
     82      -5.9221      2.00000
     83      -5.7784      2.00000
     84      -5.7521      2.00000
     85      -5.6534      2.00000
     86      -5.5951      2.00000
     87      -5.5771      2.00000
     88      -5.5461      2.00000
     89      -5.5126      2.00000
     90      -5.4593      2.00000
     91      -5.4138      2.00000
     92      -5.3732      2.00000
     93      -5.2129      2.00000
     94      -5.1964      2.00000
     95      -5.0988      2.00000
     96      -5.0970      2.00000
     97      -4.8516      2.00000
     98      -4.8306      2.00000
     99      -4.7713      2.00000
    100      -4.7234      2.00000
    101      -4.6765      2.00000
    102      -4.6628      2.00000
    103      -4.6124      2.00000
    104      -4.5614      2.00000
    105      -4.5481      2.00000
    106      -4.5124      2.00000
    107      -4.4853      2.00000
    108      -4.4490      2.00000
    109      -4.2618      2.00000
    110      -4.2405      2.00000
    111      -4.2060      2.00000
    112      -4.2022      2.00000
    113      -4.1602      2.00000
    114      -4.0604      2.00000
    115      -4.0574      2.00000
    116      -4.0022      2.00000
    117      -3.4904      2.00000
    118      -3.2128      2.00000
    119      -3.0639      2.00000
    120      -2.9917      2.00000
    121      -2.6190      2.00000
    122      -2.6132      2.00000
    123      -2.5439      2.00000
    124      -2.5312      2.00000
    125      -2.4466      2.00000
    126      -2.4238      2.00000
    127      -2.4099      2.00000
    128      -2.3036      2.00000
    129      -2.3007      2.00000
    130      -2.2629      2.00000
    131      -2.2511      2.00000
    132      -2.1933      2.00000
    133      -2.1847      2.00000
    134      -2.1641      2.00000
    135      -2.1175      2.00000
    136      -2.1056      2.00000
    137      -2.0180      2.00000
    138      -2.0166      2.00000
    139      -1.9465      2.00000
    140      -1.9214      2.00000
    141      -1.8355      2.00000
    142      -1.8168      2.00000
    143      -1.7747      2.00000
    144      -1.7218      2.00000
    145      -1.4762      2.00000
    146      -1.4475      2.00000
    147      -1.2757      2.00000
    148      -1.2668      2.00000
    149      -1.1792      2.00000
    150      -1.1450      2.00000
    151      -1.0652      2.00000
    152      -1.0287      2.00001
    153      -1.0065      2.00005
    154      -0.8853      2.01507
    155      -0.8641      2.02836
    156      -0.8227      2.06412
    157       3.5491      0.00000
    158       3.5733      0.00000
    159       3.7208      0.00000
    160       3.7604      0.00000
    161       3.8011      0.00000
    162       3.8604      0.00000
    163       3.9223      0.00000
    164       3.9596      0.00000
    165       4.1981      0.00000
    166       4.2062      0.00000
    167       4.2873      0.00000
    168       4.3676      0.00000
    169       4.9107      0.00000
    170       5.3496      0.00000
    171       5.5834      0.00000
    172       5.7682      0.00000
    173       6.0292      0.00000
    174       6.1445      0.00000
    175       6.1573      0.00000
    176       6.3173      0.00000
    177       6.3362      0.00000
    178       6.4102      0.00000
    179       6.5732      0.00000
    180       6.7101      0.00000
    181       6.9486      0.00000
    182       6.9760      0.00000
    183       7.1233      0.00000
    184       7.1966      0.00000
    185       7.6623      0.00000
    186       7.6807      0.00000
    187       7.8114      0.00000
    188       7.9214      0.00000
    189       7.9340      0.00000
    190       8.0559      0.00000
    191       8.0911      0.00000
    192       8.1278      0.00000
    193       8.2231      0.00000
    194       8.2395      0.00000
    195       8.3942      0.00000
    196       8.5073      0.00000
    197       8.5410      0.00000
    198       8.6678      0.00000
    199       8.8130      0.00000
    200       8.8991      0.00000
    201       8.9014      0.00000
    202       9.0836      0.00000
    203       9.1817      0.00000
    204       9.2051      0.00000
    205       9.2531      0.00000
    206       9.4724      0.00000
    207       9.5549      0.00000
    208       9.6821      0.00000
    209       9.7517      0.00000
    210       9.8041      0.00000
    211       9.8850      0.00000
    212       9.9221      0.00000
    213       9.9903      0.00000
    214      10.0900      0.00000
    215      10.1245      0.00000
    216      10.2166      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0174      2.00000
      2     -21.9926      2.00000
      3     -21.9658      2.00000
      4     -21.9497      2.00000
      5     -21.8802      2.00000
      6     -21.8771      2.00000
      7     -21.8429      2.00000
      8     -21.8346      2.00000
      9     -21.8121      2.00000
     10     -21.8033      2.00000
     11     -21.7868      2.00000
     12     -21.7749      2.00000
     13     -20.0355      2.00000
     14     -20.0338      2.00000
     15     -20.0320      2.00000
     16     -20.0304      2.00000
     17     -19.7785      2.00000
     18     -19.7476      2.00000
     19     -19.7005      2.00000
     20     -19.6795      2.00000
     21     -19.6050      2.00000
     22     -19.6015      2.00000
     23     -19.5475      2.00000
     24     -19.5443      2.00000
     25     -19.5068      2.00000
     26     -19.5025      2.00000
     27     -19.4715      2.00000
     28     -19.4623      2.00000
     29     -14.4663      2.00000
     30     -14.4657      2.00000
     31     -14.4635      2.00000
     32     -14.4627      2.00000
     33      -9.8366      2.00000
     34      -9.8036      2.00000
     35      -9.7519      2.00000
     36      -9.7179      2.00000
     37      -9.6379      2.00000
     38      -9.6278      2.00000
     39      -9.5836      2.00000
     40      -9.5593      2.00000
     41      -9.3867      2.00000
     42      -9.2971      2.00000
     43      -9.2657      2.00000
     44      -9.2222      2.00000
     45      -8.7181      2.00000
     46      -8.7061      2.00000
     47      -8.5846      2.00000
     48      -8.5761      2.00000
     49      -8.4109      2.00000
     50      -8.3601      2.00000
     51      -8.3021      2.00000
     52      -8.2776      2.00000
     53      -8.2099      2.00000
     54      -8.1343      2.00000
     55      -8.1131      2.00000
     56      -7.9869      2.00000
     57      -7.5386      2.00000
     58      -7.5215      2.00000
     59      -7.4930      2.00000
     60      -7.4682      2.00000
     61      -7.3980      2.00000
     62      -7.3777      2.00000
     63      -7.3623      2.00000
     64      -7.3440      2.00000
     65      -7.0966      2.00000
     66      -7.0915      2.00000
     67      -7.0768      2.00000
     68      -7.0469      2.00000
     69      -6.7518      2.00000
     70      -6.6887      2.00000
     71      -6.6789      2.00000
     72      -6.6432      2.00000
     73      -6.5734      2.00000
     74      -6.5515      2.00000
     75      -6.4781      2.00000
     76      -6.4283      2.00000
     77      -6.3290      2.00000
     78      -6.3095      2.00000
     79      -6.2438      2.00000
     80      -6.2015      2.00000
     81      -5.9879      2.00000
     82      -5.9270      2.00000
     83      -5.8133      2.00000
     84      -5.7778      2.00000
     85      -5.6422      2.00000
     86      -5.6054      2.00000
     87      -5.5758      2.00000
     88      -5.5414      2.00000
     89      -5.5019      2.00000
     90      -5.4845      2.00000
     91      -5.4177      2.00000
     92      -5.3665      2.00000
     93      -5.2241      2.00000
     94      -5.1642      2.00000
     95      -5.1184      2.00000
     96      -5.1042      2.00000
     97      -4.8879      2.00000
     98      -4.8295      2.00000
     99      -4.7767      2.00000
    100      -4.7384      2.00000
    101      -4.6965      2.00000
    102      -4.6695      2.00000
    103      -4.6252      2.00000
    104      -4.6132      2.00000
    105      -4.5832      2.00000
    106      -4.5138      2.00000
    107      -4.4625      2.00000
    108      -4.4261      2.00000
    109      -4.2661      2.00000
    110      -4.2481      2.00000
    111      -4.2404      2.00000
    112      -4.2163      2.00000
    113      -4.1150      2.00000
    114      -4.0409      2.00000
    115      -4.0108      2.00000
    116      -3.8818      2.00000
    117      -3.3342      2.00000
    118      -3.1310      2.00000
    119      -2.9347      2.00000
    120      -2.8803      2.00000
    121      -2.8042      2.00000
    122      -2.7636      2.00000
    123      -2.6236      2.00000
    124      -2.5361      2.00000
    125      -2.4781      2.00000
    126      -2.4234      2.00000
    127      -2.3644      2.00000
    128      -2.3343      2.00000
    129      -2.2973      2.00000
    130      -2.2728      2.00000
    131      -2.2453      2.00000
    132      -2.2130      2.00000
    133      -2.1750      2.00000
    134      -2.1120      2.00000
    135      -2.0790      2.00000
    136      -2.0477      2.00000
    137      -2.0133      2.00000
    138      -1.9926      2.00000
    139      -1.9601      2.00000
    140      -1.9288      2.00000
    141      -1.8615      2.00000
    142      -1.8002      2.00000
    143      -1.7549      2.00000
    144      -1.7385      2.00000
    145      -1.4829      2.00000
    146      -1.4482      2.00000
    147      -1.3478      2.00000
    148      -1.2875      2.00000
    149      -1.2339      2.00000
    150      -1.1701      2.00000
    151      -1.1346      2.00000
    152      -1.1051      2.00000
    153      -0.9553      2.00083
    154      -0.8925      2.01180
    155      -0.8298      2.05848
    156      -0.7746      2.02664
    157       3.5953      0.00000
    158       3.6404      0.00000
    159       3.7037      0.00000
    160       3.7609      0.00000
    161       3.8250      0.00000
    162       3.8759      0.00000
    163       3.9046      0.00000
    164       3.9475      0.00000
    165       4.1313      0.00000
    166       4.2136      0.00000
    167       4.2603      0.00000
    168       4.3316      0.00000
    169       5.0680      0.00000
    170       5.4354      0.00000
    171       5.5033      0.00000
    172       5.7122      0.00000
    173       5.8472      0.00000
    174       5.9916      0.00000
    175       6.0464      0.00000
    176       6.1662      0.00000
    177       6.3456      0.00000
    178       6.3971      0.00000
    179       6.4605      0.00000
    180       6.6040      0.00000
    181       7.0556      0.00000
    182       7.1064      0.00000
    183       7.2679      0.00000
    184       7.3403      0.00000
    185       7.6649      0.00000
    186       7.7631      0.00000
    187       7.8536      0.00000
    188       7.9516      0.00000
    189       8.0371      0.00000
    190       8.0694      0.00000
    191       8.1400      0.00000
    192       8.2212      0.00000
    193       8.3415      0.00000
    194       8.3696      0.00000
    195       8.4288      0.00000
    196       8.4789      0.00000
    197       8.6136      0.00000
    198       8.6657      0.00000
    199       8.8260      0.00000
    200       8.9433      0.00000
    201       9.0527      0.00000
    202       9.1144      0.00000
    203       9.1683      0.00000
    204       9.2761      0.00000
    205       9.3038      0.00000
    206       9.4119      0.00000
    207       9.5117      0.00000
    208       9.5723      0.00000
    209       9.6609      0.00000
    210       9.7454      0.00000
    211       9.8154      0.00000
    212       9.9002      0.00000
    213       9.9865      0.00000
    214      10.0328      0.00000
    215      10.1094      0.00000
    216      10.1511      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0432      2.00000
      2     -22.0052      2.00000
      3     -21.9813      2.00000
      4     -21.9587      2.00000
      5     -21.8574      2.00000
      6     -21.8552      2.00000
      7     -21.8352      2.00000
      8     -21.8299      2.00000
      9     -21.8083      2.00000
     10     -21.7997      2.00000
     11     -21.7825      2.00000
     12     -21.7715      2.00000
     13     -20.0390      2.00000
     14     -20.0345      2.00000
     15     -20.0332      2.00000
     16     -20.0309      2.00000
     17     -19.8035      2.00000
     18     -19.7601      2.00000
     19     -19.7115      2.00000
     20     -19.6892      2.00000
     21     -19.5792      2.00000
     22     -19.5623      2.00000
     23     -19.5493      2.00000
     24     -19.5419      2.00000
     25     -19.5165      2.00000
     26     -19.4897      2.00000
     27     -19.4757      2.00000
     28     -19.4704      2.00000
     29     -14.4675      2.00000
     30     -14.4664      2.00000
     31     -14.4631      2.00000
     32     -14.4621      2.00000
     33      -9.9209      2.00000
     34      -9.8904      2.00000
     35      -9.8386      2.00000
     36      -9.8092      2.00000
     37      -9.7197      2.00000
     38      -9.6571      2.00000
     39      -9.6420      2.00000
     40      -9.6175      2.00000
     41      -9.2396      2.00000
     42      -9.1818      2.00000
     43      -9.0580      2.00000
     44      -9.0245      2.00000
     45      -8.6123      2.00000
     46      -8.6030      2.00000
     47      -8.5883      2.00000
     48      -8.5779      2.00000
     49      -8.4775      2.00000
     50      -8.4165      2.00000
     51      -8.2997      2.00000
     52      -8.2593      2.00000
     53      -8.2433      2.00000
     54      -8.1905      2.00000
     55      -8.1111      2.00000
     56      -7.9643      2.00000
     57      -7.5918      2.00000
     58      -7.5265      2.00000
     59      -7.4522      2.00000
     60      -7.4217      2.00000
     61      -7.4146      2.00000
     62      -7.3925      2.00000
     63      -7.3866      2.00000
     64      -7.3550      2.00000
     65      -7.1427      2.00000
     66      -7.1292      2.00000
     67      -7.0800      2.00000
     68      -7.0570      2.00000
     69      -6.7836      2.00000
     70      -6.7293      2.00000
     71      -6.6838      2.00000
     72      -6.6344      2.00000
     73      -6.5891      2.00000
     74      -6.5639      2.00000
     75      -6.4231      2.00000
     76      -6.3963      2.00000
     77      -6.3066      2.00000
     78      -6.2473      2.00000
     79      -6.2128      2.00000
     80      -6.1393      2.00000
     81      -5.9834      2.00000
     82      -5.8497      2.00000
     83      -5.8422      2.00000
     84      -5.7272      2.00000
     85      -5.6907      2.00000
     86      -5.6162      2.00000
     87      -5.5827      2.00000
     88      -5.5562      2.00000
     89      -5.5087      2.00000
     90      -5.4909      2.00000
     91      -5.4297      2.00000
     92      -5.4168      2.00000
     93      -5.1948      2.00000
     94      -5.1612      2.00000
     95      -5.1475      2.00000
     96      -5.0748      2.00000
     97      -4.8649      2.00000
     98      -4.8113      2.00000
     99      -4.7856      2.00000
    100      -4.6903      2.00000
    101      -4.6795      2.00000
    102      -4.6265      2.00000
    103      -4.6242      2.00000
    104      -4.5686      2.00000
    105      -4.5652      2.00000
    106      -4.5118      2.00000
    107      -4.4950      2.00000
    108      -4.4375      2.00000
    109      -4.2505      2.00000
    110      -4.2283      2.00000
    111      -4.1595      2.00000
    112      -4.1435      2.00000
    113      -4.1034      2.00000
    114      -4.0447      2.00000
    115      -4.0233      2.00000
    116      -3.9783      2.00000
    117      -3.6302      2.00000
    118      -3.2887      2.00000
    119      -3.2707      2.00000
    120      -3.1069      2.00000
    121      -2.6459      2.00000
    122      -2.6418      2.00000
    123      -2.5920      2.00000
    124      -2.5400      2.00000
    125      -2.4778      2.00000
    126      -2.4320      2.00000
    127      -2.3992      2.00000
    128      -2.3947      2.00000
    129      -2.3100      2.00000
    130      -2.2706      2.00000
    131      -2.2424      2.00000
    132      -2.2008      2.00000
    133      -2.1935      2.00000
    134      -2.1638      2.00000
    135      -2.1445      2.00000
    136      -2.1198      2.00000
    137      -2.0771      2.00000
    138      -2.0142      2.00000
    139      -1.9756      2.00000
    140      -1.8603      2.00000
    141      -1.8552      2.00000
    142      -1.7261      2.00000
    143      -1.6653      2.00000
    144      -1.6591      2.00000
    145      -1.3647      2.00000
    146      -1.2941      2.00000
    147      -1.2859      2.00000
    148      -1.2709      2.00000
    149      -1.1885      2.00000
    150      -1.1798      2.00000
    151      -1.0919      2.00000
    152      -1.0400      2.00001
    153      -0.9923      2.00011
    154      -0.9058      2.00729
    155      -0.8504      2.03978
    156      -0.8218      2.06472
    157       3.6025      0.00000
    158       3.6730      0.00000
    159       3.7492      0.00000
    160       3.8149      0.00000
    161       3.8471      0.00000
    162       3.8716      0.00000
    163       3.9513      0.00000
    164       3.9865      0.00000
    165       4.0913      0.00000
    166       4.1522      0.00000
    167       4.2189      0.00000
    168       4.3329      0.00000
    169       4.8234      0.00000
    170       5.2868      0.00000
    171       5.2948      0.00000
    172       5.6496      0.00000
    173       6.0300      0.00000
    174       6.0920      0.00000
    175       6.2623      0.00000
    176       6.3024      0.00000
    177       6.5863      0.00000
    178       6.6037      0.00000
    179       6.7460      0.00000
    180       6.8539      0.00000
    181       6.9324      0.00000
    182       7.0516      0.00000
    183       7.1395      0.00000
    184       7.2961      0.00000
    185       7.4432      0.00000
    186       7.5846      0.00000
    187       7.6262      0.00000
    188       7.8732      0.00000
    189       7.9652      0.00000
    190       7.9951      0.00000
    191       8.1633      0.00000
    192       8.1974      0.00000
    193       8.3444      0.00000
    194       8.4215      0.00000
    195       8.4652      0.00000
    196       8.5285      0.00000
    197       8.6290      0.00000
    198       8.7021      0.00000
    199       8.7917      0.00000
    200       8.9027      0.00000
    201       9.0017      0.00000
    202       9.1242      0.00000
    203       9.1620      0.00000
    204       9.2234      0.00000
    205       9.2480      0.00000
    206       9.2979      0.00000
    207       9.3238      0.00000
    208       9.5389      0.00000
    209       9.6534      0.00000
    210       9.7181      0.00000
    211       9.9645      0.00000
    212      10.0212      0.00000
    213      10.0674      0.00000
    214      10.0992      0.00000
    215      10.1430      0.00000
    216      10.1594      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0165      2.00000
      2     -21.9947      2.00000
      3     -21.9631      2.00000
      4     -21.9516      2.00000
      5     -21.8792      2.00000
      6     -21.8762      2.00000
      7     -21.8452      2.00000
      8     -21.8346      2.00000
      9     -21.8125      2.00000
     10     -21.8019      2.00000
     11     -21.7865      2.00000
     12     -21.7754      2.00000
     13     -20.0356      2.00000
     14     -20.0337      2.00000
     15     -20.0320      2.00000
     16     -20.0304      2.00000
     17     -19.7771      2.00000
     18     -19.7503      2.00000
     19     -19.6967      2.00000
     20     -19.6828      2.00000
     21     -19.6032      2.00000
     22     -19.6008      2.00000
     23     -19.5499      2.00000
     24     -19.5447      2.00000
     25     -19.5089      2.00000
     26     -19.4996      2.00000
     27     -19.4676      2.00000
     28     -19.4659      2.00000
     29     -14.4664      2.00000
     30     -14.4657      2.00000
     31     -14.4635      2.00000
     32     -14.4627      2.00000
     33      -9.8365      2.00000
     34      -9.8033      2.00000
     35      -9.7532      2.00000
     36      -9.7165      2.00000
     37      -9.6392      2.00000
     38      -9.6274      2.00000
     39      -9.5838      2.00000
     40      -9.5588      2.00000
     41      -9.3862      2.00000
     42      -9.2996      2.00000
     43      -9.2637      2.00000
     44      -9.2221      2.00000
     45      -8.7177      2.00000
     46      -8.7066      2.00000
     47      -8.5845      2.00000
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     49      -8.4109      2.00000
     50      -8.3596      2.00000
     51      -8.3021      2.00000
     52      -8.2779      2.00000
     53      -8.2110      2.00000
     54      -8.1334      2.00000
     55      -8.1129      2.00000
     56      -7.9873      2.00000
     57      -7.5398      2.00000
     58      -7.5202      2.00000
     59      -7.4916      2.00000
     60      -7.4702      2.00000
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     62      -7.3762      2.00000
     63      -7.3616      2.00000
     64      -7.3445      2.00000
     65      -7.0963      2.00000
     66      -7.0911      2.00000
     67      -7.0780      2.00000
     68      -7.0466      2.00000
     69      -6.7508      2.00000
     70      -6.6876      2.00000
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     73      -6.5748      2.00000
     74      -6.5550      2.00000
     75      -6.4787      2.00000
     76      -6.4302      2.00000
     77      -6.3231      2.00000
     78      -6.3063      2.00000
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     80      -6.2035      2.00000
     81      -5.9884      2.00000
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     84      -5.7808      2.00000
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    116      -3.8816      2.00000
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    118      -3.1306      2.00000
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    120      -2.8801      2.00000
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    123      -2.6222      2.00000
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    128      -2.3341      2.00000
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    132      -2.2121      2.00000
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    134      -2.1133      2.00000
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    138      -1.9914      2.00000
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    140      -1.9287      2.00000
    141      -1.8611      2.00000
    142      -1.8003      2.00000
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    144      -1.7388      2.00000
    145      -1.4820      2.00000
    146      -1.4484      2.00000
    147      -1.3478      2.00000
    148      -1.2893      2.00000
    149      -1.2333      2.00000
    150      -1.1693      2.00000
    151      -1.1339      2.00000
    152      -1.1054      2.00000
    153      -0.9564      2.00078
    154      -0.8915      2.01224
    155      -0.8303      2.05805
    156      -0.7745      2.02638
    157       3.5965      0.00000
    158       3.6408      0.00000
    159       3.6998      0.00000
    160       3.7626      0.00000
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    165       4.1312      0.00000
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    168       4.3311      0.00000
    169       5.0679      0.00000
    170       5.4357      0.00000
    171       5.5034      0.00000
    172       5.7117      0.00000
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    175       6.0475      0.00000
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    178       6.3969      0.00000
    179       6.4607      0.00000
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    184       7.3403      0.00000
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    213       9.9870      0.00000
    214      10.0332      0.00000
    215      10.1087      0.00000
    216      10.1510      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
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      2     -22.0113      2.00000
      3     -21.9323      2.00000
      4     -21.9286      2.00000
      5     -21.9019      2.00000
      6     -21.8940      2.00000
      7     -21.8296      2.00000
      8     -21.8247      2.00000
      9     -21.8095      2.00000
     10     -21.7986      2.00000
     11     -21.7886      2.00000
     12     -21.7746      2.00000
     13     -20.0368      2.00000
     14     -20.0333      2.00000
     15     -20.0315      2.00000
     16     -20.0307      2.00000
     17     -19.8126      2.00000
     18     -19.7773      2.00000
     19     -19.6556      2.00000
     20     -19.6452      2.00000
     21     -19.6375      2.00000
     22     -19.6326      2.00000
     23     -19.5351      2.00000
     24     -19.5301      2.00000
     25     -19.5011      2.00000
     26     -19.4798      2.00000
     27     -19.4745      2.00000
     28     -19.4696      2.00000
     29     -14.4672      2.00000
     30     -14.4667      2.00000
     31     -14.4628      2.00000
     32     -14.4622      2.00000
     33      -9.8440      2.00000
     34      -9.7949      2.00000
     35      -9.7750      2.00000
     36      -9.7029      2.00000
     37      -9.6749      2.00000
     38      -9.6381      2.00000
     39      -9.5748      2.00000
     40      -9.5257      2.00000
     41      -9.4216      2.00000
     42      -9.2936      2.00000
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     44      -9.2036      2.00000
     45      -8.7073      2.00000
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     48      -8.5750      2.00000
     49      -8.4447      2.00000
     50      -8.4283      2.00000
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     60      -7.4615      2.00000
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     63      -7.3587      2.00000
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     65      -7.1028      2.00000
     66      -7.0992      2.00000
     67      -7.0718      2.00000
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     69      -6.7316      2.00000
     70      -6.6750      2.00000
     71      -6.6700      2.00000
     72      -6.6226      2.00000
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     74      -6.5827      2.00000
     75      -6.4900      2.00000
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     78      -6.3003      2.00000
     79      -6.2248      2.00000
     80      -6.2195      2.00000
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     84      -5.7522      2.00000
     85      -5.6552      2.00000
     86      -5.5904      2.00000
     87      -5.5805      2.00000
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     89      -5.5101      2.00000
     90      -5.4633      2.00000
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     93      -5.2121      2.00000
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    153      -1.0070      2.00005
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    157       3.5488      0.00000
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    213       9.9909      0.00000
    214      10.0892      0.00000
    215      10.1241      0.00000
    216      10.2177      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0164      2.00000
      2     -21.9948      2.00000
      3     -21.9635      2.00000
      4     -21.9511      2.00000
      5     -21.8793      2.00000
      6     -21.8762      2.00000
      7     -21.8428      2.00000
      8     -21.8372      2.00000
      9     -21.8142      2.00000
     10     -21.8000      2.00000
     11     -21.7850      2.00000
     12     -21.7769      2.00000
     13     -20.0358      2.00000
     14     -20.0334      2.00000
     15     -20.0319      2.00000
     16     -20.0306      2.00000
     17     -19.7771      2.00000
     18     -19.7501      2.00000
     19     -19.6973      2.00000
     20     -19.6823      2.00000
     21     -19.6030      2.00000
     22     -19.6012      2.00000
     23     -19.5479      2.00000
     24     -19.5464      2.00000
     25     -19.5098      2.00000
     26     -19.4988      2.00000
     27     -19.4676      2.00000
     28     -19.4660      2.00000
     29     -14.4664      2.00000
     30     -14.4657      2.00000
     31     -14.4634      2.00000
     32     -14.4628      2.00000
     33      -9.8334      2.00000
     34      -9.8065      2.00000
     35      -9.7577      2.00000
     36      -9.7117      2.00000
     37      -9.6386      2.00000
     38      -9.6257      2.00000
     39      -9.5870      2.00000
     40      -9.5582      2.00000
     41      -9.3841      2.00000
     42      -9.3015      2.00000
     43      -9.2667      2.00000
     44      -9.2191      2.00000
     45      -8.7177      2.00000
     46      -8.7066      2.00000
     47      -8.5846      2.00000
     48      -8.5764      2.00000
     49      -8.4109      2.00000
     50      -8.3597      2.00000
     51      -8.3029      2.00000
     52      -8.2761      2.00000
     53      -8.2106      2.00000
     54      -8.1351      2.00000
     55      -8.1127      2.00000
     56      -7.9870      2.00000
     57      -7.5399      2.00000
     58      -7.5171      2.00000
     59      -7.4929      2.00000
     60      -7.4712      2.00000
     61      -7.3996      2.00000
     62      -7.3753      2.00000
     63      -7.3624      2.00000
     64      -7.3448      2.00000
     65      -7.0990      2.00000
     66      -7.0901      2.00000
     67      -7.0745      2.00000
     68      -7.0480      2.00000
     69      -6.7521      2.00000
     70      -6.6883      2.00000
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     76      -6.4304      2.00000
     77      -6.3196      2.00000
     78      -6.3087      2.00000
     79      -6.2473      2.00000
     80      -6.2027      2.00000
     81      -5.9899      2.00000
     82      -5.9264      2.00000
     83      -5.8100      2.00000
     84      -5.7798      2.00000
     85      -5.6408      2.00000
     86      -5.6112      2.00000
     87      -5.5717      2.00000
     88      -5.5373      2.00000
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     90      -5.4866      2.00000
     91      -5.4170      2.00000
     92      -5.3651      2.00000
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     97      -4.8879      2.00000
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    192       8.2210      0.00000
    193       8.3412      0.00000
    194       8.3697      0.00000
    195       8.4290      0.00000
    196       8.4795      0.00000
    197       8.6127      0.00000
    198       8.6650      0.00000
    199       8.8273      0.00000
    200       8.9435      0.00000
    201       9.0514      0.00000
    202       9.1146      0.00000
    203       9.1680      0.00000
    204       9.2755      0.00000
    205       9.3045      0.00000
    206       9.4131      0.00000
    207       9.5099      0.00000
    208       9.5719      0.00000
    209       9.6624      0.00000
    210       9.7467      0.00000
    211       9.8141      0.00000
    212       9.8991      0.00000
    213       9.9868      0.00000
    214      10.0347      0.00000
    215      10.1088      0.00000
    216      10.1511      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0173      2.00000
      2     -21.9928      2.00000
      3     -21.9660      2.00000
      4     -21.9494      2.00000
      5     -21.8810      2.00000
      6     -21.8759      2.00000
      7     -21.8421      2.00000
      8     -21.8361      2.00000
      9     -21.8135      2.00000
     10     -21.8015      2.00000
     11     -21.7857      2.00000
     12     -21.7760      2.00000
     13     -20.0358      2.00000
     14     -20.0334      2.00000
     15     -20.0319      2.00000
     16     -20.0306      2.00000
     17     -19.7785      2.00000
     18     -19.7475      2.00000
     19     -19.7009      2.00000
     20     -19.6792      2.00000
     21     -19.6051      2.00000
     22     -19.6015      2.00000
     23     -19.5464      2.00000
     24     -19.5454      2.00000
     25     -19.5068      2.00000
     26     -19.5024      2.00000
     27     -19.4715      2.00000
     28     -19.4623      2.00000
     29     -14.4664      2.00000
     30     -14.4657      2.00000
     31     -14.4634      2.00000
     32     -14.4628      2.00000
     33      -9.8338      2.00000
     34      -9.8062      2.00000
     35      -9.7572      2.00000
     36      -9.7124      2.00000
     37      -9.6376      2.00000
     38      -9.6261      2.00000
     39      -9.5867      2.00000
     40      -9.5589      2.00000
     41      -9.3843      2.00000
     42      -9.2989      2.00000
     43      -9.2689      2.00000
     44      -9.2192      2.00000
     45      -8.7181      2.00000
     46      -8.7061      2.00000
     47      -8.5846      2.00000
     48      -8.5764      2.00000
     49      -8.4119      2.00000
     50      -8.3588      2.00000
     51      -8.3024      2.00000
     52      -8.2757      2.00000
     53      -8.2102      2.00000
     54      -8.1366      2.00000
     55      -8.1132      2.00000
     56      -7.9860      2.00000
     57      -7.5383      2.00000
     58      -7.5180      2.00000
     59      -7.4939      2.00000
     60      -7.4704      2.00000
     61      -7.3984      2.00000
     62      -7.3758      2.00000
     63      -7.3638      2.00000
     64      -7.3449      2.00000
     65      -7.0989      2.00000
     66      -7.0901      2.00000
     67      -7.0744      2.00000
     68      -7.0477      2.00000
     69      -6.7528      2.00000
     70      -6.6881      2.00000
     71      -6.6771      2.00000
     72      -6.6445      2.00000
     73      -6.5728      2.00000
     74      -6.5535      2.00000
     75      -6.4761      2.00000
     76      -6.4300      2.00000
     77      -6.3232      2.00000
     78      -6.3134      2.00000
     79      -6.2446      2.00000
     80      -6.2011      2.00000
     81      -5.9893      2.00000
     82      -5.9264      2.00000
     83      -5.8134      2.00000
     84      -5.7774      2.00000
     85      -5.6413      2.00000
     86      -5.6102      2.00000
     87      -5.5720      2.00000
     88      -5.5391      2.00000
     89      -5.5041      2.00000
     90      -5.4861      2.00000
     91      -5.4170      2.00000
     92      -5.3654      2.00000
     93      -5.2238      2.00000
     94      -5.1641      2.00000
     95      -5.1189      2.00000
     96      -5.1043      2.00000
     97      -4.8883      2.00000
     98      -4.8299      2.00000
     99      -4.7760      2.00000
    100      -4.7386      2.00000
    101      -4.6965      2.00000
    102      -4.6694      2.00000
    103      -4.6249      2.00000
    104      -4.6133      2.00000
    105      -4.5833      2.00000
    106      -4.5139      2.00000
    107      -4.4627      2.00000
    108      -4.4260      2.00000
    109      -4.2658      2.00000
    110      -4.2479      2.00000
    111      -4.2409      2.00000
    112      -4.2161      2.00000
    113      -4.1150      2.00000
    114      -4.0410      2.00000
    115      -4.0108      2.00000
    116      -3.8816      2.00000
    117      -3.3342      2.00000
    118      -3.1311      2.00000
    119      -2.9348      2.00000
    120      -2.8816      2.00000
    121      -2.8042      2.00000
    122      -2.7626      2.00000
    123      -2.6230      2.00000
    124      -2.5360      2.00000
    125      -2.4783      2.00000
    126      -2.4227      2.00000
    127      -2.3665      2.00000
    128      -2.3337      2.00000
    129      -2.2980      2.00000
    130      -2.2730      2.00000
    131      -2.2425      2.00000
    132      -2.2137      2.00000
    133      -2.1738      2.00000
    134      -2.1139      2.00000
    135      -2.0784      2.00000
    136      -2.0489      2.00000
    137      -2.0141      2.00000
    138      -1.9908      2.00000
    139      -1.9608      2.00000
    140      -1.9284      2.00000
    141      -1.8614      2.00000
    142      -1.8003      2.00000
    143      -1.7551      2.00000
    144      -1.7383      2.00000
    145      -1.4829      2.00000
    146      -1.4482      2.00000
    147      -1.3480      2.00000
    148      -1.2878      2.00000
    149      -1.2349      2.00000
    150      -1.1692      2.00000
    151      -1.1344      2.00000
    152      -1.1052      2.00000
    153      -0.9545      2.00086
    154      -0.8924      2.01186
    155      -0.8303      2.05810
    156      -0.7747      2.02696
    157       3.5949      0.00000
    158       3.6407      0.00000
    159       3.7042      0.00000
    160       3.7610      0.00000
    161       3.8245      0.00000
    162       3.8763      0.00000
    163       3.9054      0.00000
    164       3.9467      0.00000
    165       4.1290      0.00000
    166       4.2144      0.00000
    167       4.2638      0.00000
    168       4.3295      0.00000
    169       5.0681      0.00000
    170       5.4352      0.00000
    171       5.5031      0.00000
    172       5.7124      0.00000
    173       5.8473      0.00000
    174       5.9915      0.00000
    175       6.0467      0.00000
    176       6.1660      0.00000
    177       6.3454      0.00000
    178       6.3965      0.00000
    179       6.4616      0.00000
    180       6.6034      0.00000
    181       7.0563      0.00000
    182       7.1056      0.00000
    183       7.2688      0.00000
    184       7.3399      0.00000
    185       7.6649      0.00000
    186       7.7632      0.00000
    187       7.8534      0.00000
    188       7.9517      0.00000
    189       8.0369      0.00000
    190       8.0695      0.00000
    191       8.1407      0.00000
    192       8.2208      0.00000
    193       8.3414      0.00000
    194       8.3697      0.00000
    195       8.4284      0.00000
    196       8.4788      0.00000
    197       8.6133      0.00000
    198       8.6650      0.00000
    199       8.8273      0.00000
    200       8.9432      0.00000
    201       9.0522      0.00000
    202       9.1153      0.00000
    203       9.1687      0.00000
    204       9.2750      0.00000
    205       9.3040      0.00000
    206       9.4120      0.00000
    207       9.5100      0.00000
    208       9.5724      0.00000
    209       9.6621      0.00000
    210       9.7461      0.00000
    211       9.8148      0.00000
    212       9.8997      0.00000
    213       9.9864      0.00000
    214      10.0339      0.00000
    215      10.1088      0.00000
    216      10.1517      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.970 -15.846   0.101   0.037   0.030  -0.127  -0.046  -0.038
-15.846  19.384  -0.128  -0.047  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.515  -0.017  -0.070  11.629   0.022   0.094
  0.037  -0.047  -0.017  -9.412  -0.029   0.022  11.493   0.039
  0.030  -0.039  -0.070  -0.029  -9.409   0.094   0.039  11.488
 -0.127   0.162  11.629   0.022   0.094 -14.104  -0.029  -0.126
 -0.046   0.059   0.022  11.493   0.039  -0.029 -13.922  -0.054
 -0.038   0.049   0.094   0.039  11.488  -0.126  -0.054 -13.914
 total augmentation occupancy for first ion, spin component:           1
  2.766   0.472  -0.422  -0.138  -0.160  -0.186  -0.062  -0.068
  0.472   0.156  -0.367  -0.128  -0.123  -0.096  -0.032  -0.034
 -0.422  -0.367   2.466   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.128   0.164   2.025  -0.016   0.058   0.216   0.028
 -0.160  -0.123   0.185  -0.016   2.199   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.006
 -0.068  -0.034   0.121   0.028   0.254   0.033   0.006   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.562   0.000   5.134
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.570   3.561   0.000   5.131
 18        1.570   3.561   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.663
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.393   9.916  10.687
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.264  39.663 249.871

    CHARGE:  cpu time    0.07: real time    0.07
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.76
    STRESS:  cpu time    7.54: real time    7.55
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.58839 -2965.18747 -3818.17759     0.07609     0.22324     0.20288
  Hartree  3195.95899  3661.10766  3275.68310     0.05216     0.14459     0.13274
  E(xc)   -1437.40162 -1435.00214 -1436.87779     0.00001     0.00012     0.00006
  Local   -3193.78149 -4500.04147 -3310.98346    -0.12742    -0.36383    -0.32643
  n-local  -948.36312  -979.41316  -965.25990     0.00128     0.00059     0.00103
  augment   313.68851   319.29909   317.86419    -0.00056    -0.00053    -0.00130
  Kinetic  5261.18500  5254.24724  5293.35836    -0.00255    -0.00625    -0.01220
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89161     0.20349     0.80066    -0.00099    -0.00207    -0.00321
  in kB       1.86943     0.42665     1.67873    -0.00208    -0.00435    -0.00673
  external pressure =        1.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.101E+03 -.904E+02 -.115E+03   -.895E+02 0.130E+03 0.130E+03   -.118E+02 -.397E+02 -.146E+02   -.193E-02 -.945E-03 -.290E-04
   -.100E+03 0.910E+02 -.114E+03   0.884E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.161E-02 -.154E-03 -.160E-03
   0.100E+03 0.909E+02 -.114E+03   -.884E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.978E-03 -.216E-03 0.540E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.124E-02 0.262E-03 -.235E-04
   0.836E+02 -.986E+02 -.105E+03   -.123E+03 0.911E+02 0.117E+03   0.392E+02 0.746E+01 -.117E+02   0.353E-02 0.474E-03 0.556E-04
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.102E-03 0.371E-03 -.729E-03
   0.830E+02 0.979E+02 -.105E+03   -.122E+03 -.904E+02 0.116E+03   0.392E+02 -.751E+01 -.117E+02   -.275E-02 0.448E-03 -.294E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.462E-04 0.129E-03 0.568E-03
   -.762E+02 -.897E+02 0.126E+03   0.113E+03 0.777E+02 -.145E+03   -.364E+02 0.120E+02 0.195E+02   -.240E-02 0.866E-03 -.492E-03
   0.757E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   -.116E-02 0.104E-03 0.581E-03
   -.756E+02 0.890E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.363E+02 -.120E+02 0.195E+02   0.282E-02 0.690E-03 -.178E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.116E-02 -.113E-04 -.360E-03
   -.641E+02 -.753E+02 0.128E+03   0.471E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.207E-02 -.169E-03 0.357E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.259E-03 0.127E-03 0.471E-03
   -.631E+02 0.758E+02 0.127E+03   0.460E+02 -.109E+03 -.146E+03   0.171E+02 0.327E+02 0.193E+02   -.258E-02 -.898E-03 -.125E-03
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.276E-03 -.162E-03 -.321E-03
   -.827E+02 -.160E+03 -.463E+01   0.920E+02 0.183E+03 -.289E+02   -.935E+01 -.228E+02 0.335E+02   -.208E-02 -.662E-04 -.244E-03
   0.819E+02 0.160E+03 -.478E+01   -.912E+02 -.183E+03 -.288E+02   0.931E+01 0.228E+02 0.335E+02   -.392E-03 -.184E-03 0.740E-03
   -.818E+02 0.160E+03 -.485E+01   0.911E+02 -.183E+03 -.287E+02   -.930E+01 0.228E+02 0.335E+02   0.243E-02 0.709E-04 0.353E-03
   0.820E+02 -.160E+03 -.486E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   0.488E-03 -.414E-03 -.694E-03
   0.987E+01 -.161E+03 0.411E+01   -.197E+02 0.185E+03 0.297E+02   0.983E+01 -.245E+02 -.338E+02   -.133E-02 -.987E-04 0.562E-03
   -.106E+02 0.161E+03 0.451E+01   0.205E+02 -.186E+03 0.293E+02   -.987E+01 0.245E+02 -.338E+02   -.209E-02 -.473E-03 -.779E-03
   0.100E+02 0.161E+03 0.414E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.339E+02   0.118E-02 0.886E-05 0.252E-03
   -.983E+01 -.161E+03 0.412E+01   0.197E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.338E+02   0.214E-02 -.215E-03 -.469E-04
   -.585E+02 0.814E+02 0.409E+02   0.629E+02 -.863E+02 -.449E+02   -.439E+01 0.494E+01 0.396E+01   0.439E-03 -.228E-03 -.201E-03
   0.587E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   -.609E-03 -.215E-04 -.369E-04
   -.586E+02 -.814E+02 0.411E+02   0.630E+02 0.863E+02 -.450E+02   -.439E+01 -.494E+01 0.395E+01   -.450E-03 -.204E-04 0.974E-04
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   0.598E-03 0.150E-03 0.580E-04
   0.426E+02 0.385E+02 -.921E+02   -.456E+02 -.419E+02 0.984E+02   0.301E+01 0.343E+01 -.636E+01   -.929E-04 0.918E-04 0.809E-04
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   -.666E-03 0.134E-04 0.204E-03
   0.427E+02 -.385E+02 -.921E+02   -.458E+02 0.419E+02 0.985E+02   0.301E+01 -.342E+01 -.636E+01   -.620E-04 -.246E-04 -.871E-04
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   0.549E-03 -.606E-04 -.253E-03
   -.273E+02 0.110E+03 -.468E+01   0.275E+02 -.118E+03 0.453E+01   -.289E+00 0.777E+01 0.153E+00   -.112E-02 -.891E-04 0.121E-03
   0.269E+02 -.110E+03 -.455E+01   -.272E+02 0.118E+03 0.440E+01   0.291E+00 -.777E+01 0.152E+00   -.714E-03 -.127E-03 0.106E-03
   -.270E+02 -.110E+03 -.468E+01   0.273E+02 0.118E+03 0.453E+01   -.290E+00 -.777E+01 0.151E+00   0.109E-02 0.152E-03 0.168E-03
   0.271E+02 0.110E+03 -.469E+01   -.274E+02 -.118E+03 0.454E+01   0.289E+00 0.777E+01 0.151E+00   0.700E-03 0.984E-04 -.329E-03
   -.327E+02 0.361E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   -.220E-03 0.616E-04 0.188E-04
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.175E-03 0.229E-04 0.705E-04
   -.326E+02 -.361E+02 0.224E+02   0.357E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   0.159E-03 -.307E-04 0.620E-05
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.176E-03 0.102E-04 -.571E-04
   0.202E+02 0.207E+02 -.458E+02   -.224E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.467E+01   0.135E-03 0.588E-06 -.108E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.197E-03 -.304E-04 -.169E-04
   0.201E+02 -.207E+02 -.458E+02   -.224E+02 0.232E+02 0.504E+02   0.222E+01 -.247E+01 -.466E+01   -.212E-03 0.496E-04 0.190E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   0.176E-03 -.234E-04 -.829E-05
   -.714E+01 0.548E+02 -.742E+00   0.745E+01 -.604E+02 0.644E+00   -.312E+00 0.569E+01 0.947E-01   -.345E-03 -.321E-04 0.482E-04
   0.706E+01 -.548E+02 -.713E+00   -.737E+01 0.605E+02 0.614E+00   0.312E+00 -.569E+01 0.951E-01   -.202E-03 -.379E-04 0.429E-04
   -.708E+01 -.548E+02 -.744E+00   0.739E+01 0.604E+02 0.646E+00   -.312E+00 -.569E+01 0.945E-01   0.327E-03 0.850E-04 0.176E-04
   0.710E+01 0.548E+02 -.747E+00   -.741E+01 -.605E+02 0.650E+00   0.312E+00 0.569E+01 0.944E-01   0.194E-03 0.102E-03 -.154E-03
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.393E-03 -.102E-03 0.543E-04
   0.118E+02 0.278E+02 0.234E+02   -.123E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.474E-04 -.107E-03 -.151E-03
   -.118E+02 0.278E+02 0.234E+02   0.123E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.365E-03 -.293E-04 0.165E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.563E-04 -.298E-04 0.103E-03
   0.364E+01 0.244E+02 0.305E+02   -.292E+01 -.290E+02 -.352E+02   -.727E+00 0.464E+01 0.479E+01   0.466E-03 -.505E-04 0.288E-04
   -.359E+01 -.243E+02 0.305E+02   0.287E+01 0.290E+02 -.352E+02   0.728E+00 -.464E+01 0.479E+01   0.498E-04 0.546E-04 -.219E-03
   0.358E+01 -.243E+02 0.305E+02   -.285E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.442E-03 -.199E-05 0.175E-04
   -.361E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   -.629E-04 0.611E-04 0.133E-03
   -.389E+02 0.801E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.172E-03 -.552E-04 -.109E-03
   0.389E+02 -.798E+00 -.191E+02   -.437E+02 0.179E+01 0.237E+02   0.472E+01 -.994E+00 -.457E+01   -.774E-04 -.731E-04 -.182E-03
   -.389E+02 -.801E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.154E-03 0.133E-04 0.157E-03
   0.389E+02 0.800E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.834E-04 0.216E-04 0.828E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.200E-03 -.366E-04 0.606E-04
   -.219E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.520E-03 -.109E-03 0.150E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   -.181E-03 0.191E-05 0.334E-05
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   -.478E-03 -.221E-04 -.161E-03
   0.157E+02 0.323E+02 -.305E+02   -.153E+02 -.375E+02 0.352E+02   -.434E+00 0.528E+01 -.467E+01   0.223E-03 -.787E-05 0.313E-04
   -.156E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.559E-03 -.194E-05 0.625E-04
   0.157E+02 -.323E+02 -.306E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   -.202E-03 0.610E-04 0.170E-04
   -.157E+02 0.323E+02 -.305E+02   0.153E+02 -.375E+02 0.352E+02   0.434E+00 0.528E+01 -.467E+01   -.529E-03 0.922E-04 -.128E-03
   -.510E+02 0.350E+00 0.463E+02   0.559E+02 0.114E+00 -.493E+02   -.494E+01 -.470E+00 0.293E+01   0.175E-02 -.302E-03 -.236E-05
   0.512E+02 -.347E+00 0.463E+02   -.561E+02 -.112E+00 -.492E+02   0.495E+01 0.464E+00 0.293E+01   0.589E-03 -.154E-03 -.571E-03
   -.512E+02 -.345E+00 0.464E+02   0.561E+02 -.114E+00 -.493E+02   -.495E+01 0.463E+00 0.294E+01   -.162E-02 0.461E-04 0.247E-03
   0.511E+02 0.348E+00 0.464E+02   -.560E+02 0.112E+00 -.493E+02   0.494E+01 -.465E+00 0.294E+01   -.620E-03 0.119E-03 0.283E-03
   0.140E+03 0.201E+02 0.410E+01   -.168E+03 -.251E+02 -.197E+02   0.275E+02 0.497E+01 0.156E+02   0.144E-02 -.764E-04 0.511E-03
   -.140E+03 -.201E+02 0.407E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.212E-02 -.149E-03 0.217E-03
   0.140E+03 -.201E+02 0.401E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   -.128E-02 0.246E-03 -.264E-03
   -.140E+03 0.201E+02 0.402E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   -.195E-02 0.239E-03 -.440E-03
   -.330E+02 0.556E+01 -.845E+00   0.324E+02 -.571E+01 0.723E+00   0.680E+00 0.146E+00 0.114E+00   -.111E-01 -.139E-03 -.117E-02
   0.309E+02 -.555E+01 -.112E+01   -.303E+02 0.569E+01 0.990E+00   -.644E+00 -.148E+00 0.121E+00   -.195E-02 -.259E-03 0.109E-02
   -.307E+02 -.557E+01 -.112E+01   0.301E+02 0.569E+01 0.990E+00   0.671E+00 -.128E+00 0.121E+00   0.668E-02 0.104E-02 0.107E-02
   0.310E+02 0.555E+01 -.111E+01   -.304E+02 -.569E+01 0.990E+00   -.640E+00 0.145E+00 0.114E+00   0.204E-02 0.128E-03 -.955E-03
 -----------------------------------------------------------------------------------------------
   -.230E+00 -.411E-01 -.870E+02   -.256E-12 -.298E-12 -.142E-12   0.267E+00 0.417E-01 0.868E+02   -.440E-02 0.737E-04 -.442E-04


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.023026      0.005043      0.010255
      5.85174      4.41008      7.77832         0.007688     -0.000988      0.003139
      7.23227      0.58482      2.05292        -0.004918     -0.004540      0.004191
      1.49040      7.06570      7.77832         0.008222      0.000609      0.002338
      1.17849      1.78907      2.03720         0.010041      0.012251      0.001183
      7.54419      5.86146      7.76259         0.001215     -0.006369      0.002460
      5.53982      2.03619      2.03720        -0.004545     -0.005305      0.001349
      3.18285      5.61433      7.76259         0.002052      0.006351      0.002336
      3.88750      5.58035      0.47905        -0.004592      0.003607     -0.005149
      4.83517      2.07017      6.20445         0.000483     -0.001231     -0.000823
      8.24884      5.89543      0.47905         0.010206      0.005648     -0.002682
      0.47384      1.75509      6.20445         0.001732      0.001324     -0.001730
      2.19921      7.04183      0.44383         0.007175     -0.003409      0.001563
      6.52346      0.60869      6.16923        -0.003513      0.000503     -0.000480
      6.56055      4.43396      0.44383        -0.007917      0.003499      0.007966
      2.16213      3.21657      6.16923        -0.003263     -0.000088     -0.001574
      4.95944      4.93485      3.06032        -0.002579     -0.006313     -0.005620
      3.76324      2.71567      8.78572        -0.000932      0.005296     -0.003650
      0.59810      6.54093      3.06032         0.002972      0.004558     -0.005685
      8.12457      1.10959      8.78572        -0.002424     -0.004442     -0.006404
      4.40000      4.87738      5.22096        -0.000699     -0.006228      0.004817
      4.32268      2.77314     10.94636        -0.004252      0.003503      0.001799
      0.03866      6.59841      5.22096        -0.000373      0.006482      0.002820
      8.68401      1.05212     10.94636         0.000956     -0.006006      0.001492
      2.37244      2.12406      1.73943        -0.002057     -0.034043     -0.015710
      6.35023      5.52646      7.46483        -0.014690      0.016569     -0.013744
      6.73378      1.70120      1.73943         0.005531      0.025380     -0.015011
      1.98889      5.94933      7.46483        -0.015495     -0.016139     -0.014159
      2.81168      6.04831      0.95156        -0.014987      0.001644      0.012315
      5.91099      1.60222      6.67695         0.005342      0.007218      0.013041
      7.17302      5.42748      0.95156        -0.022231     -0.009399      0.010036
      1.54966      2.22304      6.67695         0.004549     -0.007778      0.013361
      4.70718      4.30298      4.13649        -0.000193      0.016523      0.003099
      4.01549      3.34754      9.86189        -0.001491     -0.014303     -0.000145
      0.34584      7.17281      4.13649        -0.001340     -0.014910      0.005426
      8.37683      0.47772      9.86189         0.000546      0.013853      0.005677
      2.98832      1.39735      1.17067        -0.001034      0.002753      0.001179
      5.73435      6.25318      6.89606         0.000555     -0.002223      0.001093
      7.34966      2.42791      1.17067        -0.002927     -0.001146      0.001135
      1.37301      5.22261      6.89606         0.000579      0.002219      0.001090
      2.37727      5.57205      1.85315        -0.001139      0.001978     -0.000169
      6.34540      2.07847      7.57855        -0.000645     -0.001112     -0.000479
      6.73861      5.90374      1.85315         0.000049     -0.001044     -0.000471
      1.98406      1.74679      7.57855        -0.000773      0.001096     -0.000516
      4.76269      3.19589      4.11436        -0.000342      0.000506     -0.001239
      3.95998      4.45464      9.83976        -0.000129     -0.001076     -0.001488
      0.40136      0.62937      4.11436        -0.000856     -0.001027     -0.000995
      8.32132      7.02115      9.83976        -0.000353      0.000918     -0.000840
      0.71609      4.85159      3.46300        -0.001742      0.003023      0.001339
      8.00658      2.79893      9.18840         0.000564     -0.001716      0.001579
      5.07743      6.62420      3.46300        -0.000872     -0.002914      0.001341
      3.64524      1.02633      9.18840         0.000167      0.002123      0.001288
      0.74117      3.15247      3.13074        -0.004876      0.008699      0.009162
      7.98150      4.49805      8.85614         0.002747     -0.008089      0.008414
      5.10251      0.67279      3.13074        -0.001954     -0.005683      0.006117
      3.62016      6.97773      8.85614         0.002226      0.007324      0.007444
      1.38574      3.72703      4.60455        -0.003054      0.002705     -0.006375
      7.33694      3.92350     10.32994         0.000438     -0.001288     -0.002675
      5.74708      0.09823      4.60455        -0.003370     -0.002775     -0.007322
      2.97560      7.55229     10.32994         0.002477      0.003010     -0.007982
      7.95018      4.68042      4.99747         0.003264     -0.003794     -0.001755
      0.77249      2.97011     10.72287        -0.004897      0.003977     -0.001758
      3.58884      6.79537      4.99747         0.003135      0.003796     -0.001482
      5.13383      0.85515     10.72287        -0.003264     -0.004086     -0.001301
      8.13240      3.03149      5.17369        -0.000965      0.006830     -0.003887
      0.59027      4.61903     10.89909        -0.001346     -0.006223     -0.003067
      3.77106      0.79377      5.17369        -0.001057     -0.006872     -0.003754
      4.95161      6.85675     10.89909         0.001927      0.007174     -0.004443
      0.63090      3.88174      3.88237         0.008940     -0.006008     -0.001664
      8.09177      3.76879      9.60776        -0.008696      0.004617     -0.003361
      4.99224      7.59405      3.88237         0.008913      0.004597     -0.000519
      3.73043      0.05648      9.60776        -0.010016     -0.005171     -0.000890
      8.04581      3.79255      4.47702        -0.010687     -0.004393      0.003575
      0.67686      3.85797     10.20242         0.011136      0.003806      0.003054
      3.68447      0.03271      4.47702        -0.011012      0.004311      0.003525
      5.03820      7.61781     10.20242         0.009311     -0.004311      0.003924
      4.71623      3.82033      1.26521         0.095458      0.001498     -0.007851
      3.99894      3.83020      6.99060        -0.000337     -0.000059     -0.002877
      0.36239      0.00493      1.26521        -0.007276     -0.004935     -0.002849
      8.36028      7.64559      6.99060        -0.001455      0.000611     -0.001353
 -----------------------------------------------------------------------------------
    total drift:                                0.033357      0.000670     -0.160367


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62156302 eV

  energy  without entropy=     -482.63882844  energy(sigma->0) =     -482.62731816

 d Force =-0.1984901E-04[-0.143E-02, 0.139E-02]  d Energy =-0.4491761E-05-0.154E-04
 d Force =-0.4552709E+00[-0.486E+00,-0.425E+00]  d Ewald  =-0.4552874E+00 0.165E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  64/ 66
  Displacement:        2/  2
  Total:             128/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.01: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.90: real time    0.91
     LOOP+:  cpu time   54.55: real time   54.67


----------------------------------------- Iteration  130(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    5.19: real time    5.20
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.30: real time    5.30

 eigenvalue-minimisations  :  4272
 total energy-change (2. order) : 0.9124636E-04  (-0.5707160E-01)
 number of electron     312.0020667 magnetization 
 augmentation part       51.5868563 magnetization 

 Broyden mixing:
  rms(total) = 0.58518E-02    rms(broyden)= 0.57555E-02
  rms(prec ) = 0.69642E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05516089
  -Hartree energ DENC   =    -10132.56724632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33525327
  PAW double counting   =     28142.10618581   -28903.24954853
  entropy T*S    EENTRO =         0.01725611
  eigenvalues    EBANDS =     -2544.59740985
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62147192 eV

  energy without entropy =     -482.63872803  energy(sigma->0) =     -482.62722395


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  130(   2)  ---------------------------------------


    POTLOK:  cpu time    0.00: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.41: real time    5.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    5.51

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.1179300E-03  (-0.1304965E-03)
 number of electron     312.0020667 magnetization 
 augmentation part       51.5868162 magnetization 

 Broyden mixing:
  rms(total) = 0.35275E-02    rms(broyden)= 0.35207E-02
  rms(prec ) = 0.42751E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7975
  1.7975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05516089
  -Hartree energ DENC   =    -10132.56732261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33516380
  PAW double counting   =     28142.02387883   -28903.16803117
  entropy T*S    EENTRO =         0.01723713
  eigenvalues    EBANDS =     -2544.59655342
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62158985 eV

  energy without entropy =     -482.63882698  energy(sigma->0) =     -482.62733556


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  130(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.18: real time    6.18
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.26: real time    6.27

 eigenvalue-minimisations  :  5328
 total energy-change (2. order) : 0.2629283E-04  (-0.6643623E-05)
 number of electron     312.0020667 magnetization 
 augmentation part       51.5868612 magnetization 

 Broyden mixing:
  rms(total) = 0.12945E-02    rms(broyden)= 0.12933E-02
  rms(prec ) = 0.16480E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5826
  0.8872  2.2780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05516089
  -Hartree energ DENC   =    -10132.56904116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33522500
  PAW double counting   =     28141.91748463   -28903.05778995
  entropy T*S    EENTRO =         0.01722600
  eigenvalues    EBANDS =     -2544.59870566
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62156355 eV

  energy without entropy =     -482.63878956  energy(sigma->0) =     -482.62730555


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  130(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.57: real time    5.57
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.65: real time    5.66

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.1340509E-05  (-0.3382470E-05)
 number of electron     312.0020667 magnetization 
 augmentation part       51.5868407 magnetization 

 Broyden mixing:
  rms(total) = 0.83468E-03    rms(broyden)= 0.83442E-03
  rms(prec ) = 0.10493E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5353
  2.2378  1.1840  1.1840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05516089
  -Hartree energ DENC   =    -10132.57168503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33528462
  PAW double counting   =     28141.88324743   -28903.02403972
  entropy T*S    EENTRO =         0.01722136
  eigenvalues    EBANDS =     -2544.59562846
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62156221 eV

  energy without entropy =     -482.63878358  energy(sigma->0) =     -482.62730267


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  130(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.62: real time    5.62
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.70: real time    5.71

 eigenvalue-minimisations  :  4824
 total energy-change (2. order) : 0.1576219E-05  (-0.4682994E-06)
 number of electron     312.0020667 magnetization 
 augmentation part       51.5868474 magnetization 

 Broyden mixing:
  rms(total) = 0.26890E-03    rms(broyden)= 0.26859E-03
  rms(prec ) = 0.41631E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5031
  2.5308  1.4290  1.0263  1.0263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05516089
  -Hartree energ DENC   =    -10132.57136101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33523443
  PAW double counting   =     28141.88534207   -28903.02597719
  entropy T*S    EENTRO =         0.01722152
  eigenvalues    EBANDS =     -2544.59605805
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62156064 eV

  energy without entropy =     -482.63878216  energy(sigma->0) =     -482.62730114


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  130(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.93: real time    5.93
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.98: real time    5.99

 eigenvalue-minimisations  :  5040
 total energy-change (2. order) : 0.3438322E-06  (-0.9237938E-07)
 number of electron     312.0020667 magnetization 
 augmentation part       51.5868474 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.05516089
  -Hartree energ DENC   =    -10132.57227183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33526872
  PAW double counting   =     28141.88387092   -28903.02464909
  entropy T*S    EENTRO =         0.01722047
  eigenvalues    EBANDS =     -2544.59503707
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62156029 eV

  energy without entropy =     -482.63878076  energy(sigma->0) =     -482.62730045


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8639
   2-  1s   -505.8694
   3-  1s   -505.8622
   4-  1s   -505.8694
   5-  1s   -506.0241
   6-  1s   -506.0270
   7-  1s   -506.0133
   8-  1s   -506.0271
   9-  1s   -506.0457
  10-  1s   -506.0318
  11-  1s   -506.0348
  12-  1s   -506.0319
  13-  1s   -506.1538
  14-  1s   -506.1467
  15-  1s   -506.1520
  16-  1s   -506.1468
  17-  1s   -505.9813
  18-  1s   -505.9707
  19-  1s   -505.9742
  20-  1s   -505.9739
  21-  1s   -505.9201
  22-  1s   -505.9094
  23-  1s   -505.9163
  24-  1s   -505.9160
  25-  1s   -267.2535
  26-  1s   -267.2575
  27-  1s   -267.2479
  28-  1s   -267.2575
  29-  1s   -267.3836
  30-  1s   -267.3739
  31-  1s   -267.3778
  32-  1s   -267.3739
  33-  1s   -267.2798
  34-  1s   -267.2705
  35-  1s   -267.2751
  36-  1s   -267.2750
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3139
  70-  1s   -378.3150
  71-  1s   -378.3136
  72-  1s   -378.3152
  73-  1s   -376.6136
  74-  1s   -376.6145
  75-  1s   -376.6140
  76-  1s   -376.6149
  77-  1s  -9518.5433  2s  -1151.9873  2p   -997.6376  3s   -123.5717  3p    -77.7691
     
  78-  1s  -9518.5433  2s  -1151.9873  2p   -997.6376  3s   -123.5717  3p    -77.7691
     
  79-  1s  -9518.5431  2s  -1151.9872  2p   -997.6374  3s   -123.5716  3p    -77.7689
     
  80-  1s  -9518.5431  2s  -1151.9871  2p   -997.6374  3s   -123.5716  3p    -77.7689
     

 E-fermi :  -0.6833     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0716      2.00000
      2     -22.0286      2.00000
      3     -21.9472      2.00000
      4     -21.9406      2.00000
      5     -21.8683      2.00000
      6     -21.8654      2.00000
      7     -21.8360      2.00000
      8     -21.8227      2.00000
      9     -21.8077      2.00000
     10     -21.7883      2.00000
     11     -21.7795      2.00000
     12     -21.7659      2.00000
     13     -20.0417      2.00000
     14     -20.0345      2.00000
     15     -20.0320      2.00000
     16     -20.0309      2.00000
     17     -19.8479      2.00000
     18     -19.7978      2.00000
     19     -19.6639      2.00000
     20     -19.6556      2.00000
     21     -19.5987      2.00000
     22     -19.5791      2.00000
     23     -19.5571      2.00000
     24     -19.5420      2.00000
     25     -19.5174      2.00000
     26     -19.4674      2.00000
     27     -19.4663      2.00000
     28     -19.4584      2.00000
     29     -14.4696      2.00000
     30     -14.4682      2.00000
     31     -14.4620      2.00000
     32     -14.4608      2.00000
     33      -9.9382      2.00000
     34      -9.8848      2.00000
     35      -9.8648      2.00000
     36      -9.8063      2.00000
     37      -9.7398      2.00000
     38      -9.6704      2.00000
     39      -9.5969      2.00000
     40      -9.5920      2.00000
     41      -9.2694      2.00000
     42      -9.1507      2.00000
     43      -9.1294      2.00000
     44      -9.0389      2.00000
     45      -8.5976      2.00000
     46      -8.5966      2.00000
     47      -8.5917      2.00000
     48      -8.5708      2.00000
     49      -8.5236      2.00000
     50      -8.5223      2.00000
     51      -8.2622      2.00000
     52      -8.2454      2.00000
     53      -8.2321      2.00000
     54      -8.2255      2.00000
     55      -7.8147      2.00000
     56      -7.6447      2.00000
     57      -7.6308      2.00000
     58      -7.6106      2.00000
     59      -7.5383      2.00000
     60      -7.4413      2.00000
     61      -7.4290      2.00000
     62      -7.4182      2.00000
     63      -7.3520      2.00000
     64      -7.3355      2.00000
     65      -7.1525      2.00000
     66      -7.1369      2.00000
     67      -7.1285      2.00000
     68      -7.0485      2.00000
     69      -6.8066      2.00000
     70      -6.7706      2.00000
     71      -6.7403      2.00000
     72      -6.7290      2.00000
     73      -6.6542      2.00000
     74      -6.5500      2.00000
     75      -6.4860      2.00000
     76      -6.3976      2.00000
     77      -6.2644      2.00000
     78      -6.2056      2.00000
     79      -6.1096      2.00000
     80      -6.0823      2.00000
     81      -6.0539      2.00000
     82      -5.9086      2.00000
     83      -5.7579      2.00000
     84      -5.7156      2.00000
     85      -5.6819      2.00000
     86      -5.5985      2.00000
     87      -5.5768      2.00000
     88      -5.5571      2.00000
     89      -5.4951      2.00000
     90      -5.4472      2.00000
     91      -5.4168      2.00000
     92      -5.3997      2.00000
     93      -5.3020      2.00000
     94      -5.2344      2.00000
     95      -5.1428      2.00000
     96      -5.0656      2.00000
     97      -4.9866      2.00000
     98      -4.9592      2.00000
     99      -4.8245      2.00000
    100      -4.7697      2.00000
    101      -4.7549      2.00000
    102      -4.6332      2.00000
    103      -4.5854      2.00000
    104      -4.5695      2.00000
    105      -4.5182      2.00000
    106      -4.4823      2.00000
    107      -4.4393      2.00000
    108      -4.4192      2.00000
    109      -4.2610      2.00000
    110      -4.2433      2.00000
    111      -4.2036      2.00000
    112      -4.1352      2.00000
    113      -4.0991      2.00000
    114      -3.8960      2.00000
    115      -3.7727      2.00000
    116      -3.7673      2.00000
    117      -3.7466      2.00000
    118      -3.3501      2.00000
    119      -2.9820      2.00000
    120      -2.8438      2.00000
    121      -2.8111      2.00000
    122      -2.7223      2.00000
    123      -2.6726      2.00000
    124      -2.6626      2.00000
    125      -2.5898      2.00000
    126      -2.5051      2.00000
    127      -2.4789      2.00000
    128      -2.4463      2.00000
    129      -2.3621      2.00000
    130      -2.3130      2.00000
    131      -2.2933      2.00000
    132      -2.2886      2.00000
    133      -2.2002      2.00000
    134      -2.1675      2.00000
    135      -2.1073      2.00000
    136      -2.0882      2.00000
    137      -2.0755      2.00000
    138      -2.0548      2.00000
    139      -1.8708      2.00000
    140      -1.8642      2.00000
    141      -1.8264      2.00000
    142      -1.6534      2.00000
    143      -1.6418      2.00000
    144      -1.6304      2.00000
    145      -1.3519      2.00000
    146      -1.3064      2.00000
    147      -1.3058      2.00000
    148      -1.2427      2.00000
    149      -1.2415      2.00000
    150      -1.2138      2.00000
    151      -1.1641      2.00000
    152      -1.0571      2.00000
    153      -1.0272      2.00001
    154      -0.8155      2.06836
    155      -0.7470      1.87174
    156      -0.6972      1.23276
    157       3.5903      0.00000
    158       3.6301      0.00000
    159       3.6919      0.00000
    160       3.7632      0.00000
    161       3.7842      0.00000
    162       3.8889      0.00000
    163       4.0229      0.00000
    164       4.0719      0.00000
    165       4.1134      0.00000
    166       4.1268      0.00000
    167       4.2132      0.00000
    168       4.3927      0.00000
    169       4.6194      0.00000
    170       5.1042      0.00000
    171       5.7016      0.00000
    172       5.8613      0.00000
    173       6.0737      0.00000
    174       6.1393      0.00000
    175       6.3188      0.00000
    176       6.3985      0.00000
    177       6.5800      0.00000
    178       6.5975      0.00000
    179       6.7145      0.00000
    180       6.7672      0.00000
    181       6.8681      0.00000
    182       7.1126      0.00000
    183       7.1315      0.00000
    184       7.4115      0.00000
    185       7.4693      0.00000
    186       7.6087      0.00000
    187       7.7298      0.00000
    188       7.7431      0.00000
    189       7.8673      0.00000
    190       7.9207      0.00000
    191       8.0117      0.00000
    192       8.2315      0.00000
    193       8.2322      0.00000
    194       8.2648      0.00000
    195       8.3171      0.00000
    196       8.4377      0.00000
    197       8.5589      0.00000
    198       8.7078      0.00000
    199       8.7360      0.00000
    200       8.7641      0.00000
    201       8.9242      0.00000
    202       9.0856      0.00000
    203       9.2596      0.00000
    204       9.2751      0.00000
    205       9.2807      0.00000
    206       9.3790      0.00000
    207       9.4435      0.00000
    208       9.5957      0.00000
    209       9.7441      0.00000
    210       9.7468      0.00000
    211       9.7588      0.00000
    212       9.9042      0.00000
    213       9.9969      0.00000
    214      10.1738      0.00000
    215      10.1802      0.00000
    216      10.1930      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0455      2.00000
      2     -22.0077      2.00000
      3     -21.9856      2.00000
      4     -21.9631      2.00000
      5     -21.8558      2.00000
      6     -21.8524      2.00000
      7     -21.8362      2.00000
      8     -21.8291      2.00000
      9     -21.8059      2.00000
     10     -21.7975      2.00000
     11     -21.7784      2.00000
     12     -21.7700      2.00000
     13     -20.0389      2.00000
     14     -20.0344      2.00000
     15     -20.0336      2.00000
     16     -20.0316      2.00000
     17     -19.8062      2.00000
     18     -19.7631      2.00000
     19     -19.7159      2.00000
     20     -19.6938      2.00000
     21     -19.5780      2.00000
     22     -19.5598      2.00000
     23     -19.5507      2.00000
     24     -19.5414      2.00000
     25     -19.5139      2.00000
     26     -19.4861      2.00000
     27     -19.4711      2.00000
     28     -19.4683      2.00000
     29     -14.4676      2.00000
     30     -14.4662      2.00000
     31     -14.4638      2.00000
     32     -14.4624      2.00000
     33      -9.9222      2.00000
     34      -9.8924      2.00000
     35      -9.8398      2.00000
     36      -9.8107      2.00000
     37      -9.7180      2.00000
     38      -9.6559      2.00000
     39      -9.6420      2.00000
     40      -9.6184      2.00000
     41      -9.2383      2.00000
     42      -9.1797      2.00000
     43      -9.0569      2.00000
     44      -9.0242      2.00000
     45      -8.6117      2.00000
     46      -8.6028      2.00000
     47      -8.5882      2.00000
     48      -8.5780      2.00000
     49      -8.4787      2.00000
     50      -8.4173      2.00000
     51      -8.3003      2.00000
     52      -8.2606      2.00000
     53      -8.2442      2.00000
     54      -8.1903      2.00000
     55      -8.1110      2.00000
     56      -7.9651      2.00000
     57      -7.5919      2.00000
     58      -7.5282      2.00000
     59      -7.4534      2.00000
     60      -7.4186      2.00000
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     62      -7.3898      2.00000
     63      -7.3862      2.00000
     64      -7.3543      2.00000
     65      -7.1425      2.00000
     66      -7.1299      2.00000
     67      -7.0798      2.00000
     68      -7.0567      2.00000
     69      -6.7847      2.00000
     70      -6.7303      2.00000
     71      -6.6858      2.00000
     72      -6.6363      2.00000
     73      -6.5909      2.00000
     74      -6.5641      2.00000
     75      -6.4211      2.00000
     76      -6.3961      2.00000
     77      -6.3037      2.00000
     78      -6.2455      2.00000
     79      -6.2109      2.00000
     80      -6.1392      2.00000
     81      -5.9833      2.00000
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     84      -5.7283      2.00000
     85      -5.6898      2.00000
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     88      -5.5578      2.00000
     89      -5.5080      2.00000
     90      -5.4893      2.00000
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     92      -5.4159      2.00000
     93      -5.1951      2.00000
     94      -5.1614      2.00000
     95      -5.1479      2.00000
     96      -5.0747      2.00000
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    111      -4.1595      2.00000
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    116      -3.9784      2.00000
    117      -3.6306      2.00000
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    120      -3.1075      2.00000
    121      -2.6451      2.00000
    122      -2.6423      2.00000
    123      -2.5930      2.00000
    124      -2.5407      2.00000
    125      -2.4778      2.00000
    126      -2.4325      2.00000
    127      -2.4034      2.00000
    128      -2.3967      2.00000
    129      -2.3091      2.00000
    130      -2.2709      2.00000
    131      -2.2403      2.00000
    132      -2.1998      2.00000
    133      -2.1941      2.00000
    134      -2.1636      2.00000
    135      -2.1419      2.00000
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    139      -1.9754      2.00000
    140      -1.8602      2.00000
    141      -1.8549      2.00000
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    143      -1.6651      2.00000
    144      -1.6593      2.00000
    145      -1.3644      2.00000
    146      -1.2943      2.00000
    147      -1.2849      2.00000
    148      -1.2705      2.00000
    149      -1.1887      2.00000
    150      -1.1798      2.00000
    151      -1.0917      2.00000
    152      -1.0391      2.00001
    153      -0.9921      2.00011
    154      -0.9059      2.00720
    155      -0.8502      2.03984
    156      -0.8220      2.06451
    157       3.6017      0.00000
    158       3.6736      0.00000
    159       3.7469      0.00000
    160       3.8142      0.00000
    161       3.8494      0.00000
    162       3.8711      0.00000
    163       3.9503      0.00000
    164       3.9846      0.00000
    165       4.0927      0.00000
    166       4.1540      0.00000
    167       4.2205      0.00000
    168       4.3346      0.00000
    169       4.8234      0.00000
    170       5.2869      0.00000
    171       5.2947      0.00000
    172       5.6496      0.00000
    173       6.0297      0.00000
    174       6.0919      0.00000
    175       6.2620      0.00000
    176       6.3019      0.00000
    177       6.5866      0.00000
    178       6.6042      0.00000
    179       6.7460      0.00000
    180       6.8540      0.00000
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    182       7.0515      0.00000
    183       7.1396      0.00000
    184       7.2959      0.00000
    185       7.4430      0.00000
    186       7.5845      0.00000
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    188       7.8729      0.00000
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    194       8.4215      0.00000
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    196       8.5283      0.00000
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    198       8.7013      0.00000
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    200       8.9020      0.00000
    201       9.0014      0.00000
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    203       9.1614      0.00000
    204       9.2224      0.00000
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    206       9.2981      0.00000
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    211       9.9634      0.00000
    212      10.0212      0.00000
    213      10.0674      0.00000
    214      10.0995      0.00000
    215      10.1435      0.00000
    216      10.1602      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0419      2.00000
      2     -22.0148      2.00000
      3     -21.9390      2.00000
      4     -21.9317      2.00000
      5     -21.8996      2.00000
      6     -21.8911      2.00000
      7     -21.8277      2.00000
      8     -21.8248      2.00000
      9     -21.8069      2.00000
     10     -21.7969      2.00000
     11     -21.7854      2.00000
     12     -21.7714      2.00000
     13     -20.0366      2.00000
     14     -20.0330      2.00000
     15     -20.0322      2.00000
     16     -20.0314      2.00000
     17     -19.8162      2.00000
     18     -19.7814      2.00000
     19     -19.6582      2.00000
     20     -19.6494      2.00000
     21     -19.6378      2.00000
     22     -19.6306      2.00000
     23     -19.5360      2.00000
     24     -19.5292      2.00000
     25     -19.4987      2.00000
     26     -19.4763      2.00000
     27     -19.4706      2.00000
     28     -19.4656      2.00000
     29     -14.4674      2.00000
     30     -14.4663      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.8465      2.00000
     34      -9.7966      2.00000
     35      -9.7749      2.00000
     36      -9.7081      2.00000
     37      -9.6723      2.00000
     38      -9.6370      2.00000
     39      -9.5738      2.00000
     40      -9.5266      2.00000
     41      -9.4213      2.00000
     42      -9.2918      2.00000
     43      -9.2428      2.00000
     44      -9.2029      2.00000
     45      -8.7073      2.00000
     46      -8.6965      2.00000
     47      -8.5779      2.00000
     48      -8.5746      2.00000
     49      -8.4451      2.00000
     50      -8.4303      2.00000
     51      -8.2648      2.00000
     52      -8.2585      2.00000
     53      -8.2116      2.00000
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     55      -8.0536      2.00000
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     57      -7.5556      2.00000
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     59      -7.4888      2.00000
     60      -7.4616      2.00000
     61      -7.4232      2.00000
     62      -7.3776      2.00000
     63      -7.3597      2.00000
     64      -7.3414      2.00000
     65      -7.1016      2.00000
     66      -7.0989      2.00000
     67      -7.0729      2.00000
     68      -7.0370      2.00000
     69      -6.7319      2.00000
     70      -6.6759      2.00000
     71      -6.6724      2.00000
     72      -6.6221      2.00000
     73      -6.5974      2.00000
     74      -6.5842      2.00000
     75      -6.4900      2.00000
     76      -6.4862      2.00000
     77      -6.3034      2.00000
     78      -6.2997      2.00000
     79      -6.2242      2.00000
     80      -6.2160      2.00000
     81      -6.0029      2.00000
     82      -5.9209      2.00000
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     84      -5.7508      2.00000
     85      -5.6540      2.00000
     86      -5.5947      2.00000
     87      -5.5807      2.00000
     88      -5.5478      2.00000
     89      -5.5107      2.00000
     90      -5.4573      2.00000
     91      -5.4107      2.00000
     92      -5.3712      2.00000
     93      -5.2128      2.00000
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     95      -5.1004      2.00000
     96      -5.0973      2.00000
     97      -4.8518      2.00000
     98      -4.8304      2.00000
     99      -4.7713      2.00000
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    153      -1.0066      2.00005
    154      -0.8854      2.01496
    155      -0.8641      2.02823
    156      -0.8229      2.06388
    157       3.5464      0.00000
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    190       8.0561      0.00000
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    213       9.9906      0.00000
    214      10.0907      0.00000
    215      10.1248      0.00000
    216      10.2162      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0204      2.00000
      2     -21.9964      2.00000
      3     -21.9699      2.00000
      4     -21.9549      2.00000
      5     -21.8785      2.00000
      6     -21.8733      2.00000
      7     -21.8420      2.00000
      8     -21.8334      2.00000
      9     -21.8105      2.00000
     10     -21.8005      2.00000
     11     -21.7835      2.00000
     12     -21.7732      2.00000
     13     -20.0354      2.00000
     14     -20.0336      2.00000
     15     -20.0321      2.00000
     16     -20.0315      2.00000
     17     -19.7817      2.00000
     18     -19.7520      2.00000
     19     -19.7038      2.00000
     20     -19.6852      2.00000
     21     -19.6024      2.00000
     22     -19.6000      2.00000
     23     -19.5468      2.00000
     24     -19.5439      2.00000
     25     -19.5044      2.00000
     26     -19.4982      2.00000
     27     -19.4672      2.00000
     28     -19.4607      2.00000
     29     -14.4664      2.00000
     30     -14.4652      2.00000
     31     -14.4644      2.00000
     32     -14.4632      2.00000
     33      -9.8370      2.00000
     34      -9.8068      2.00000
     35      -9.7573      2.00000
     36      -9.7173      2.00000
     37      -9.6372      2.00000
     38      -9.6253      2.00000
     39      -9.5850      2.00000
     40      -9.5585      2.00000
     41      -9.3837      2.00000
     42      -9.2964      2.00000
     43      -9.2656      2.00000
     44      -9.2196      2.00000
     45      -8.7177      2.00000
     46      -8.7062      2.00000
     47      -8.5843      2.00000
     48      -8.5762      2.00000
     49      -8.4129      2.00000
     50      -8.3598      2.00000
     51      -8.3029      2.00000
     52      -8.2778      2.00000
     53      -8.2108      2.00000
     54      -8.1348      2.00000
     55      -8.1136      2.00000
     56      -7.9867      2.00000
     57      -7.5381      2.00000
     58      -7.5217      2.00000
     59      -7.4920      2.00000
     60      -7.4685      2.00000
     61      -7.3993      2.00000
     62      -7.3738      2.00000
     63      -7.3640      2.00000
     64      -7.3437      2.00000
     65      -7.0971      2.00000
     66      -7.0904      2.00000
     67      -7.0766      2.00000
     68      -7.0467      2.00000
     69      -6.7531      2.00000
     70      -6.6883      2.00000
     71      -6.6810      2.00000
     72      -6.6460      2.00000
     73      -6.5754      2.00000
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     75      -6.4750      2.00000
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     77      -6.3211      2.00000
     78      -6.3083      2.00000
     79      -6.2432      2.00000
     80      -6.2009      2.00000
     81      -5.9889      2.00000
     82      -5.9268      2.00000
     83      -5.8125      2.00000
     84      -5.7789      2.00000
     85      -5.6415      2.00000
     86      -5.6099      2.00000
     87      -5.5743      2.00000
     88      -5.5405      2.00000
     89      -5.5028      2.00000
     90      -5.4821      2.00000
     91      -5.4152      2.00000
     92      -5.3643      2.00000
     93      -5.2246      2.00000
     94      -5.1642      2.00000
     95      -5.1185      2.00000
     96      -5.1048      2.00000
     97      -4.8879      2.00000
     98      -4.8297      2.00000
     99      -4.7764      2.00000
    100      -4.7385      2.00000
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    157       3.5942      0.00000
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    191       8.1400      0.00000
    192       8.2214      0.00000
    193       8.3414      0.00000
    194       8.3688      0.00000
    195       8.4283      0.00000
    196       8.4787      0.00000
    197       8.6127      0.00000
    198       8.6650      0.00000
    199       8.8267      0.00000
    200       8.9430      0.00000
    201       9.0514      0.00000
    202       9.1136      0.00000
    203       9.1675      0.00000
    204       9.2745      0.00000
    205       9.3039      0.00000
    206       9.4116      0.00000
    207       9.5100      0.00000
    208       9.5717      0.00000
    209       9.6621      0.00000
    210       9.7457      0.00000
    211       9.8155      0.00000
    212       9.9006      0.00000
    213       9.9867      0.00000
    214      10.0334      0.00000
    215      10.1090      0.00000
    216      10.1506      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0455      2.00000
      2     -22.0076      2.00000
      3     -21.9855      2.00000
      4     -21.9632      2.00000
      5     -21.8562      2.00000
      6     -21.8519      2.00000
      7     -21.8367      2.00000
      8     -21.8288      2.00000
      9     -21.8059      2.00000
     10     -21.7972      2.00000
     11     -21.7788      2.00000
     12     -21.7698      2.00000
     13     -20.0390      2.00000
     14     -20.0342      2.00000
     15     -20.0335      2.00000
     16     -20.0318      2.00000
     17     -19.8061      2.00000
     18     -19.7632      2.00000
     19     -19.7160      2.00000
     20     -19.6936      2.00000
     21     -19.5781      2.00000
     22     -19.5594      2.00000
     23     -19.5511      2.00000
     24     -19.5413      2.00000
     25     -19.5137      2.00000
     26     -19.4863      2.00000
     27     -19.4712      2.00000
     28     -19.4681      2.00000
     29     -14.4676      2.00000
     30     -14.4661      2.00000
     31     -14.4638      2.00000
     32     -14.4624      2.00000
     33      -9.9221      2.00000
     34      -9.8929      2.00000
     35      -9.8393      2.00000
     36      -9.8110      2.00000
     37      -9.7176      2.00000
     38      -9.6564      2.00000
     39      -9.6422      2.00000
     40      -9.6177      2.00000
     41      -9.2382      2.00000
     42      -9.1804      2.00000
     43      -9.0564      2.00000
     44      -9.0243      2.00000
     45      -8.6121      2.00000
     46      -8.6027      2.00000
     47      -8.5880      2.00000
     48      -8.5781      2.00000
     49      -8.4778      2.00000
     50      -8.4185      2.00000
     51      -8.3015      2.00000
     52      -8.2591      2.00000
     53      -8.2429      2.00000
     54      -8.1910      2.00000
     55      -8.1109      2.00000
     56      -7.9656      2.00000
     57      -7.5913      2.00000
     58      -7.5298      2.00000
     59      -7.4515      2.00000
     60      -7.4199      2.00000
     61      -7.4171      2.00000
     62      -7.3908      2.00000
     63      -7.3834      2.00000
     64      -7.3535      2.00000
     65      -7.1431      2.00000
     66      -7.1301      2.00000
     67      -7.0792      2.00000
     68      -7.0572      2.00000
     69      -6.7842      2.00000
     70      -6.7310      2.00000
     71      -6.6846      2.00000
     72      -6.6393      2.00000
     73      -6.5882      2.00000
     74      -6.5628      2.00000
     75      -6.4227      2.00000
     76      -6.3943      2.00000
     77      -6.3054      2.00000
     78      -6.2456      2.00000
     79      -6.2120      2.00000
     80      -6.1379      2.00000
     81      -5.9831      2.00000
     82      -5.8500      2.00000
     83      -5.8431      2.00000
     84      -5.7281      2.00000
     85      -5.6903      2.00000
     86      -5.6159      2.00000
     87      -5.5829      2.00000
     88      -5.5579      2.00000
     89      -5.5074      2.00000
     90      -5.4913      2.00000
     91      -5.4280      2.00000
     92      -5.4146      2.00000
     93      -5.1948      2.00000
     94      -5.1613      2.00000
     95      -5.1484      2.00000
     96      -5.0743      2.00000
     97      -4.8650      2.00000
     98      -4.8112      2.00000
     99      -4.7855      2.00000
    100      -4.6902      2.00000
    101      -4.6792      2.00000
    102      -4.6265      2.00000
    103      -4.6242      2.00000
    104      -4.5686      2.00000
    105      -4.5656      2.00000
    106      -4.5114      2.00000
    107      -4.4950      2.00000
    108      -4.4375      2.00000
    109      -4.2508      2.00000
    110      -4.2291      2.00000
    111      -4.1595      2.00000
    112      -4.1433      2.00000
    113      -4.1034      2.00000
    114      -4.0451      2.00000
    115      -4.0241      2.00000
    116      -3.9783      2.00000
    117      -3.6303      2.00000
    118      -3.2890      2.00000
    119      -3.2717      2.00000
    120      -3.1071      2.00000
    121      -2.6448      2.00000
    122      -2.6425      2.00000
    123      -2.5927      2.00000
    124      -2.5399      2.00000
    125      -2.4804      2.00000
    126      -2.4328      2.00000
    127      -2.4006      2.00000
    128      -2.3971      2.00000
    129      -2.3109      2.00000
    130      -2.2692      2.00000
    131      -2.2393      2.00000
    132      -2.1991      2.00000
    133      -2.1935      2.00000
    134      -2.1641      2.00000
    135      -2.1455      2.00000
    136      -2.1187      2.00000
    137      -2.0764      2.00000
    138      -2.0125      2.00000
    139      -1.9752      2.00000
    140      -1.8602      2.00000
    141      -1.8545      2.00000
    142      -1.7257      2.00000
    143      -1.6658      2.00000
    144      -1.6597      2.00000
    145      -1.3641      2.00000
    146      -1.2938      2.00000
    147      -1.2854      2.00000
    148      -1.2708      2.00000
    149      -1.1883      2.00000
    150      -1.1800      2.00000
    151      -1.0919      2.00000
    152      -1.0394      2.00001
    153      -0.9919      2.00011
    154      -0.9055      2.00732
    155      -0.8504      2.03963
    156      -0.8220      2.06449
    157       3.6019      0.00000
    158       3.6736      0.00000
    159       3.7456      0.00000
    160       3.8153      0.00000
    161       3.8496      0.00000
    162       3.8710      0.00000
    163       3.9498      0.00000
    164       3.9852      0.00000
    165       4.0922      0.00000
    166       4.1540      0.00000
    167       4.2206      0.00000
    168       4.3346      0.00000
    169       4.8234      0.00000
    170       5.2869      0.00000
    171       5.2947      0.00000
    172       5.6494      0.00000
    173       6.0297      0.00000
    174       6.0919      0.00000
    175       6.2618      0.00000
    176       6.3021      0.00000
    177       6.5869      0.00000
    178       6.6043      0.00000
    179       6.7458      0.00000
    180       6.8539      0.00000
    181       6.9323      0.00000
    182       7.0514      0.00000
    183       7.1398      0.00000
    184       7.2964      0.00000
    185       7.4429      0.00000
    186       7.5841      0.00000
    187       7.6265      0.00000
    188       7.8729      0.00000
    189       7.9650      0.00000
    190       7.9946      0.00000
    191       8.1627      0.00000
    192       8.1974      0.00000
    193       8.3449      0.00000
    194       8.4216      0.00000
    195       8.4653      0.00000
    196       8.5281      0.00000
    197       8.6287      0.00000
    198       8.7015      0.00000
    199       8.7912      0.00000
    200       8.9019      0.00000
    201       9.0010      0.00000
    202       9.1232      0.00000
    203       9.1614      0.00000
    204       9.2238      0.00000
    205       9.2465      0.00000
    206       9.2974      0.00000
    207       9.3237      0.00000
    208       9.5381      0.00000
    209       9.6531      0.00000
    210       9.7180      0.00000
    211       9.9643      0.00000
    212      10.0216      0.00000
    213      10.0674      0.00000
    214      10.0989      0.00000
    215      10.1432      0.00000
    216      10.1593      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0201      2.00000
      2     -21.9971      2.00000
      3     -21.9691      2.00000
      4     -21.9555      2.00000
      5     -21.8774      2.00000
      6     -21.8742      2.00000
      7     -21.8403      2.00000
      8     -21.8351      2.00000
      9     -21.8116      2.00000
     10     -21.7996      2.00000
     11     -21.7824      2.00000
     12     -21.7740      2.00000
     13     -20.0355      2.00000
     14     -20.0334      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.7812      2.00000
     18     -19.7530      2.00000
     19     -19.7028      2.00000
     20     -19.6861      2.00000
     21     -19.6024      2.00000
     22     -19.5993      2.00000
     23     -19.5463      2.00000
     24     -19.5450      2.00000
     25     -19.5058      2.00000
     26     -19.4968      2.00000
     27     -19.4650      2.00000
     28     -19.4627      2.00000
     29     -14.4664      2.00000
     30     -14.4652      2.00000
     31     -14.4643      2.00000
     32     -14.4633      2.00000
     33      -9.8367      2.00000
     34      -9.8076      2.00000
     35      -9.7565      2.00000
     36      -9.7178      2.00000
     37      -9.6370      2.00000
     38      -9.6252      2.00000
     39      -9.5849      2.00000
     40      -9.5586      2.00000
     41      -9.3838      2.00000
     42      -9.2976      2.00000
     43      -9.2646      2.00000
     44      -9.2197      2.00000
     45      -8.7179      2.00000
     46      -8.7061      2.00000
     47      -8.5844      2.00000
     48      -8.5759      2.00000
     49      -8.4116      2.00000
     50      -8.3616      2.00000
     51      -8.3034      2.00000
     52      -8.2779      2.00000
     53      -8.2103      2.00000
     54      -8.1342      2.00000
     55      -8.1129      2.00000
     56      -7.9874      2.00000
     57      -7.5383      2.00000
     58      -7.5213      2.00000
     59      -7.4929      2.00000
     60      -7.4678      2.00000
     61      -7.3989      2.00000
     62      -7.3752      2.00000
     63      -7.3624      2.00000
     64      -7.3441      2.00000
     65      -7.0978      2.00000
     66      -7.0911      2.00000
     67      -7.0752      2.00000
     68      -7.0469      2.00000
     69      -6.7528      2.00000
     70      -6.6894      2.00000
     71      -6.6788      2.00000
     72      -6.6459      2.00000
     73      -6.5775      2.00000
     74      -6.5542      2.00000
     75      -6.4763      2.00000
     76      -6.4295      2.00000
     77      -6.3233      2.00000
     78      -6.3034      2.00000
     79      -6.2449      2.00000
     80      -6.2014      2.00000
     81      -5.9892      2.00000
     82      -5.9266      2.00000
     83      -5.8114      2.00000
     84      -5.7792      2.00000
     85      -5.6419      2.00000
     86      -5.6083      2.00000
     87      -5.5751      2.00000
     88      -5.5409      2.00000
     89      -5.5023      2.00000
     90      -5.4835      2.00000
     91      -5.4160      2.00000
     92      -5.3634      2.00000
     93      -5.2244      2.00000
     94      -5.1637      2.00000
     95      -5.1191      2.00000
     96      -5.1047      2.00000
     97      -4.8880      2.00000
     98      -4.8299      2.00000
     99      -4.7766      2.00000
    100      -4.7384      2.00000
    101      -4.6966      2.00000
    102      -4.6694      2.00000
    103      -4.6250      2.00000
    104      -4.6128      2.00000
    105      -4.5838      2.00000
    106      -4.5137      2.00000
    107      -4.4628      2.00000
    108      -4.4262      2.00000
    109      -4.2659      2.00000
    110      -4.2485      2.00000
    111      -4.2410      2.00000
    112      -4.2165      2.00000
    113      -4.1151      2.00000
    114      -4.0407      2.00000
    115      -4.0113      2.00000
    116      -3.8819      2.00000
    117      -3.3344      2.00000
    118      -3.1313      2.00000
    119      -2.9361      2.00000
    120      -2.8810      2.00000
    121      -2.8048      2.00000
    122      -2.7648      2.00000
    123      -2.6226      2.00000
    124      -2.5373      2.00000
    125      -2.4782      2.00000
    126      -2.4239      2.00000
    127      -2.3669      2.00000
    128      -2.3335      2.00000
    129      -2.2980      2.00000
    130      -2.2733      2.00000
    131      -2.2439      2.00000
    132      -2.2109      2.00000
    133      -2.1738      2.00000
    134      -2.1122      2.00000
    135      -2.0780      2.00000
    136      -2.0484      2.00000
    137      -2.0126      2.00000
    138      -1.9894      2.00000
    139      -1.9613      2.00000
    140      -1.9288      2.00000
    141      -1.8610      2.00000
    142      -1.8011      2.00000
    143      -1.7549      2.00000
    144      -1.7389      2.00000
    145      -1.4828      2.00000
    146      -1.4480      2.00000
    147      -1.3476      2.00000
    148      -1.2883      2.00000
    149      -1.2328      2.00000
    150      -1.1687      2.00000
    151      -1.1335      2.00000
    152      -1.1047      2.00000
    153      -0.9566      2.00077
    154      -0.8915      2.01218
    155      -0.8305      2.05781
    156      -0.7744      2.02654
    157       3.5947      0.00000
    158       3.6400      0.00000
    159       3.7000      0.00000
    160       3.7622      0.00000
    161       3.8265      0.00000
    162       3.8744      0.00000
    163       3.9036      0.00000
    164       3.9491      0.00000
    165       4.1324      0.00000
    166       4.2154      0.00000
    167       4.2610      0.00000
    168       4.3332      0.00000
    169       5.0679      0.00000
    170       5.4358      0.00000
    171       5.5032      0.00000
    172       5.7121      0.00000
    173       5.8473      0.00000
    174       5.9909      0.00000
    175       6.0461      0.00000
    176       6.1660      0.00000
    177       6.3456      0.00000
    178       6.3972      0.00000
    179       6.4610      0.00000
    180       6.6038      0.00000
    181       7.0563      0.00000
    182       7.1061      0.00000
    183       7.2682      0.00000
    184       7.3400      0.00000
    185       7.6645      0.00000
    186       7.7635      0.00000
    187       7.8535      0.00000
    188       7.9513      0.00000
    189       8.0369      0.00000
    190       8.0688      0.00000
    191       8.1403      0.00000
    192       8.2209      0.00000
    193       8.3413      0.00000
    194       8.3692      0.00000
    195       8.4286      0.00000
    196       8.4788      0.00000
    197       8.6127      0.00000
    198       8.6652      0.00000
    199       8.8262      0.00000
    200       8.9431      0.00000
    201       9.0506      0.00000
    202       9.1135      0.00000
    203       9.1675      0.00000
    204       9.2748      0.00000
    205       9.3039      0.00000
    206       9.4119      0.00000
    207       9.5107      0.00000
    208       9.5722      0.00000
    209       9.6618      0.00000
    210       9.7463      0.00000
    211       9.8152      0.00000
    212       9.8997      0.00000
    213       9.9864      0.00000
    214      10.0326      0.00000
    215      10.1091      0.00000
    216      10.1508      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0417      2.00000
      2     -22.0151      2.00000
      3     -21.9390      2.00000
      4     -21.9317      2.00000
      5     -21.8983      2.00000
      6     -21.8919      2.00000
      7     -21.8315      2.00000
      8     -21.8227      2.00000
      9     -21.8047      2.00000
     10     -21.7978      2.00000
     11     -21.7846      2.00000
     12     -21.7722      2.00000
     13     -20.0366      2.00000
     14     -20.0328      2.00000
     15     -20.0324      2.00000
     16     -20.0314      2.00000
     17     -19.8160      2.00000
     18     -19.7818      2.00000
     19     -19.6576      2.00000
     20     -19.6493      2.00000
     21     -19.6369      2.00000
     22     -19.6318      2.00000
     23     -19.5343      2.00000
     24     -19.5326      2.00000
     25     -19.4959      2.00000
     26     -19.4769      2.00000
     27     -19.4711      2.00000
     28     -19.4656      2.00000
     29     -14.4674      2.00000
     30     -14.4663      2.00000
     31     -14.4635      2.00000
     32     -14.4625      2.00000
     33      -9.8465      2.00000
     34      -9.7966      2.00000
     35      -9.7752      2.00000
     36      -9.7074      2.00000
     37      -9.6727      2.00000
     38      -9.6373      2.00000
     39      -9.5738      2.00000
     40      -9.5265      2.00000
     41      -9.4210      2.00000
     42      -9.2920      2.00000
     43      -9.2430      2.00000
     44      -9.2026      2.00000
     45      -8.7073      2.00000
     46      -8.6966      2.00000
     47      -8.5778      2.00000
     48      -8.5747      2.00000
     49      -8.4454      2.00000
     50      -8.4301      2.00000
     51      -8.2642      2.00000
     52      -8.2583      2.00000
     53      -8.2123      2.00000
     54      -8.1839      2.00000
     55      -8.0538      2.00000
     56      -7.9375      2.00000
     57      -7.5553      2.00000
     58      -7.5190      2.00000
     59      -7.4884      2.00000
     60      -7.4609      2.00000
     61      -7.4228      2.00000
     62      -7.3803      2.00000
     63      -7.3579      2.00000
     64      -7.3421      2.00000
     65      -7.1018      2.00000
     66      -7.0991      2.00000
     67      -7.0722      2.00000
     68      -7.0373      2.00000
     69      -6.7315      2.00000
     70      -6.6762      2.00000
     71      -6.6721      2.00000
     72      -6.6224      2.00000
     73      -6.5977      2.00000
     74      -6.5855      2.00000
     75      -6.4881      2.00000
     76      -6.4862      2.00000
     77      -6.3033      2.00000
     78      -6.3001      2.00000
     79      -6.2242      2.00000
     80      -6.2158      2.00000
     81      -6.0028      2.00000
     82      -5.9211      2.00000
     83      -5.7774      2.00000
     84      -5.7515      2.00000
     85      -5.6555      2.00000
     86      -5.5924      2.00000
     87      -5.5809      2.00000
     88      -5.5483      2.00000
     89      -5.5098      2.00000
     90      -5.4596      2.00000
     91      -5.4103      2.00000
     92      -5.3703      2.00000
     93      -5.2128      2.00000
     94      -5.1967      2.00000
     95      -5.0995      2.00000
     96      -5.0977      2.00000
     97      -4.8522      2.00000
     98      -4.8306      2.00000
     99      -4.7714      2.00000
    100      -4.7233      2.00000
    101      -4.6762      2.00000
    102      -4.6627      2.00000
    103      -4.6130      2.00000
    104      -4.5616      2.00000
    105      -4.5476      2.00000
    106      -4.5124      2.00000
    107      -4.4851      2.00000
    108      -4.4492      2.00000
    109      -4.2622      2.00000
    110      -4.2409      2.00000
    111      -4.2058      2.00000
    112      -4.2029      2.00000
    113      -4.1596      2.00000
    114      -4.0598      2.00000
    115      -4.0582      2.00000
    116      -4.0031      2.00000
    117      -3.4911      2.00000
    118      -3.2132      2.00000
    119      -3.0639      2.00000
    120      -2.9922      2.00000
    121      -2.6195      2.00000
    122      -2.6133      2.00000
    123      -2.5446      2.00000
    124      -2.5355      2.00000
    125      -2.4464      2.00000
    126      -2.4223      2.00000
    127      -2.4097      2.00000
    128      -2.3045      2.00000
    129      -2.3023      2.00000
    130      -2.2637      2.00000
    131      -2.2477      2.00000
    132      -2.1934      2.00000
    133      -2.1827      2.00000
    134      -2.1644      2.00000
    135      -2.1160      2.00000
    136      -2.1044      2.00000
    137      -2.0173      2.00000
    138      -2.0165      2.00000
    139      -1.9464      2.00000
    140      -1.9214      2.00000
    141      -1.8355      2.00000
    142      -1.8170      2.00000
    143      -1.7748      2.00000
    144      -1.7228      2.00000
    145      -1.4768      2.00000
    146      -1.4477      2.00000
    147      -1.2743      2.00000
    148      -1.2671      2.00000
    149      -1.1782      2.00000
    150      -1.1450      2.00000
    151      -1.0640      2.00000
    152      -1.0278      2.00001
    153      -1.0067      2.00005
    154      -0.8853      2.01501
    155      -0.8640      2.02832
    156      -0.8230      2.06374
    157       3.5462      0.00000
    158       3.5713      0.00000
    159       3.7215      0.00000
    160       3.7616      0.00000
    161       3.8036      0.00000
    162       3.8600      0.00000
    163       3.9225      0.00000
    164       3.9582      0.00000
    165       4.1963      0.00000
    166       4.2080      0.00000
    167       4.2914      0.00000
    168       4.3679      0.00000
    169       4.9105      0.00000
    170       5.3494      0.00000
    171       5.5836      0.00000
    172       5.7685      0.00000
    173       6.0290      0.00000
    174       6.1444      0.00000
    175       6.1572      0.00000
    176       6.3174      0.00000
    177       6.3362      0.00000
    178       6.4101      0.00000
    179       6.5726      0.00000
    180       6.7102      0.00000
    181       6.9491      0.00000
    182       6.9759      0.00000
    183       7.1229      0.00000
    184       7.1963      0.00000
    185       7.6629      0.00000
    186       7.6811      0.00000
    187       7.8115      0.00000
    188       7.9210      0.00000
    189       7.9334      0.00000
    190       8.0562      0.00000
    191       8.0915      0.00000
    192       8.1270      0.00000
    193       8.2225      0.00000
    194       8.2394      0.00000
    195       8.3936      0.00000
    196       8.5069      0.00000
    197       8.5409      0.00000
    198       8.6666      0.00000
    199       8.8123      0.00000
    200       8.8986      0.00000
    201       8.9009      0.00000
    202       9.0832      0.00000
    203       9.1811      0.00000
    204       9.2040      0.00000
    205       9.2535      0.00000
    206       9.4720      0.00000
    207       9.5552      0.00000
    208       9.6822      0.00000
    209       9.7503      0.00000
    210       9.8047      0.00000
    211       9.8841      0.00000
    212       9.9220      0.00000
    213       9.9909      0.00000
    214      10.0895      0.00000
    215      10.1248      0.00000
    216      10.2161      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0198      2.00000
      2     -21.9976      2.00000
      3     -21.9688      2.00000
      4     -21.9555      2.00000
      5     -21.8783      2.00000
      6     -21.8724      2.00000
      7     -21.8437      2.00000
      8     -21.8332      2.00000
      9     -21.8105      2.00000
     10     -21.7999      2.00000
     11     -21.7826      2.00000
     12     -21.7740      2.00000
     13     -20.0354      2.00000
     14     -20.0334      2.00000
     15     -20.0322      2.00000
     16     -20.0315      2.00000
     17     -19.7810      2.00000
     18     -19.7535      2.00000
     19     -19.7020      2.00000
     20     -19.6865      2.00000
     21     -19.6029      2.00000
     22     -19.5985      2.00000
     23     -19.5486      2.00000
     24     -19.5435      2.00000
     25     -19.5041      2.00000
     26     -19.4980      2.00000
     27     -19.4651      2.00000
     28     -19.4627      2.00000
     29     -14.4664      2.00000
     30     -14.4652      2.00000
     31     -14.4643      2.00000
     32     -14.4632      2.00000
     33      -9.8370      2.00000
     34      -9.8068      2.00000
     35      -9.7581      2.00000
     36      -9.7161      2.00000
     37      -9.6376      2.00000
     38      -9.6256      2.00000
     39      -9.5849      2.00000
     40      -9.5584      2.00000
     41      -9.3831      2.00000
     42      -9.2977      2.00000
     43      -9.2652      2.00000
     44      -9.2193      2.00000
     45      -8.7178      2.00000
     46      -8.7062      2.00000
     47      -8.5845      2.00000
     48      -8.5759      2.00000
     49      -8.4126      2.00000
     50      -8.3600      2.00000
     51      -8.3032      2.00000
     52      -8.2774      2.00000
     53      -8.2110      2.00000
     54      -8.1349      2.00000
     55      -8.1136      2.00000
     56      -7.9866      2.00000
     57      -7.5379      2.00000
     58      -7.5193      2.00000
     59      -7.4918      2.00000
     60      -7.4710      2.00000
     61      -7.3984      2.00000
     62      -7.3753      2.00000
     63      -7.3633      2.00000
     64      -7.3438      2.00000
     65      -7.0977      2.00000
     66      -7.0902      2.00000
     67      -7.0765      2.00000
     68      -7.0468      2.00000
     69      -6.7526      2.00000
     70      -6.6889      2.00000
     71      -6.6786      2.00000
     72      -6.6465      2.00000
     73      -6.5751      2.00000
     74      -6.5587      2.00000
     75      -6.4747      2.00000
     76      -6.4304      2.00000
     77      -6.3169      2.00000
     78      -6.3084      2.00000
     79      -6.2447      2.00000
     80      -6.2015      2.00000
     81      -5.9893      2.00000
     82      -5.9270      2.00000
     83      -5.8108      2.00000
     84      -5.7799      2.00000
     85      -5.6413      2.00000
     86      -5.6106      2.00000
     87      -5.5737      2.00000
     88      -5.5401      2.00000
     89      -5.5033      2.00000
     90      -5.4827      2.00000
     91      -5.4145      2.00000
     92      -5.3645      2.00000
     93      -5.2233      2.00000
     94      -5.1651      2.00000
     95      -5.1188      2.00000
     96      -5.1049      2.00000
     97      -4.8881      2.00000
     98      -4.8300      2.00000
     99      -4.7757      2.00000
    100      -4.7388      2.00000
    101      -4.6969      2.00000
    102      -4.6696      2.00000
    103      -4.6250      2.00000
    104      -4.6127      2.00000
    105      -4.5838      2.00000
    106      -4.5137      2.00000
    107      -4.4628      2.00000
    108      -4.4262      2.00000
    109      -4.2660      2.00000
    110      -4.2482      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1151      2.00000
    114      -4.0406      2.00000
    115      -4.0116      2.00000
    116      -3.8818      2.00000
    117      -3.3345      2.00000
    118      -3.1310      2.00000
    119      -2.9355      2.00000
    120      -2.8821      2.00000
    121      -2.8047      2.00000
    122      -2.7648      2.00000
    123      -2.6234      2.00000
    124      -2.5364      2.00000
    125      -2.4791      2.00000
    126      -2.4237      2.00000
    127      -2.3668      2.00000
    128      -2.3333      2.00000
    129      -2.2976      2.00000
    130      -2.2723      2.00000
    131      -2.2425      2.00000
    132      -2.2119      2.00000
    133      -2.1739      2.00000
    134      -2.1129      2.00000
    135      -2.0776      2.00000
    136      -2.0486      2.00000
    137      -2.0134      2.00000
    138      -1.9907      2.00000
    139      -1.9615      2.00000
    140      -1.9271      2.00000
    141      -1.8614      2.00000
    142      -1.8002      2.00000
    143      -1.7550      2.00000
    144      -1.7394      2.00000
    145      -1.4827      2.00000
    146      -1.4486      2.00000
    147      -1.3474      2.00000
    148      -1.2882      2.00000
    149      -1.2331      2.00000
    150      -1.1682      2.00000
    151      -1.1335      2.00000
    152      -1.1051      2.00000
    153      -0.9554      2.00082
    154      -0.8920      2.01197
    155      -0.8308      2.05752
    156      -0.7744      2.02645
    157       3.5945      0.00000
    158       3.6397      0.00000
    159       3.7006      0.00000
    160       3.7625      0.00000
    161       3.8254      0.00000
    162       3.8753      0.00000
    163       3.9050      0.00000
    164       3.9478      0.00000
    165       4.1296      0.00000
    166       4.2161      0.00000
    167       4.2650      0.00000
    168       4.3308      0.00000
    169       5.0679      0.00000
    170       5.4358      0.00000
    171       5.5030      0.00000
    172       5.7122      0.00000
    173       5.8473      0.00000
    174       5.9906      0.00000
    175       6.0468      0.00000
    176       6.1660      0.00000
    177       6.3452      0.00000
    178       6.3965      0.00000
    179       6.4612      0.00000
    180       6.6039      0.00000
    181       7.0564      0.00000
    182       7.1065      0.00000
    183       7.2676      0.00000
    184       7.3401      0.00000
    185       7.6649      0.00000
    186       7.7637      0.00000
    187       7.8533      0.00000
    188       7.9511      0.00000
    189       8.0364      0.00000
    190       8.0696      0.00000
    191       8.1404      0.00000
    192       8.2209      0.00000
    193       8.3414      0.00000
    194       8.3684      0.00000
    195       8.4284      0.00000
    196       8.4789      0.00000
    197       8.6131      0.00000
    198       8.6649      0.00000
    199       8.8269      0.00000
    200       8.9428      0.00000
    201       9.0506      0.00000
    202       9.1138      0.00000
    203       9.1676      0.00000
    204       9.2744      0.00000
    205       9.3039      0.00000
    206       9.4120      0.00000
    207       9.5098      0.00000
    208       9.5712      0.00000
    209       9.6627      0.00000
    210       9.7471      0.00000
    211       9.8146      0.00000
    212       9.9000      0.00000
    213       9.9865      0.00000
    214      10.0344      0.00000
    215      10.1085      0.00000
    216      10.1510      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0203      2.00000
      2     -21.9966      2.00000
      3     -21.9698      2.00000
      4     -21.9549      2.00000
      5     -21.8768      2.00000
      6     -21.8750      2.00000
      7     -21.8414      2.00000
      8     -21.8342      2.00000
      9     -21.8110      2.00000
     10     -21.7996      2.00000
     11     -21.7828      2.00000
     12     -21.7739      2.00000
     13     -20.0355      2.00000
     14     -20.0333      2.00000
     15     -20.0322      2.00000
     16     -20.0316      2.00000
     17     -19.7815      2.00000
     18     -19.7524      2.00000
     19     -19.7036      2.00000
     20     -19.6852      2.00000
     21     -19.6027      2.00000
     22     -19.5997      2.00000
     23     -19.5477      2.00000
     24     -19.5434      2.00000
     25     -19.5033      2.00000
     26     -19.4990      2.00000
     27     -19.4672      2.00000
     28     -19.4608      2.00000
     29     -14.4664      2.00000
     30     -14.4652      2.00000
     31     -14.4643      2.00000
     32     -14.4633      2.00000
     33      -9.8368      2.00000
     34      -9.8076      2.00000
     35      -9.7569      2.00000
     36      -9.7171      2.00000
     37      -9.6363      2.00000
     38      -9.6260      2.00000
     39      -9.5851      2.00000
     40      -9.5587      2.00000
     41      -9.3834      2.00000
     42      -9.2968      2.00000
     43      -9.2658      2.00000
     44      -9.2194      2.00000
     45      -8.7177      2.00000
     46      -8.7063      2.00000
     47      -8.5843      2.00000
     48      -8.5760      2.00000
     49      -8.4115      2.00000
     50      -8.3619      2.00000
     51      -8.3031      2.00000
     52      -8.2774      2.00000
     53      -8.2105      2.00000
     54      -8.1347      2.00000
     55      -8.1130      2.00000
     56      -7.9870      2.00000
     57      -7.5381      2.00000
     58      -7.5204      2.00000
     59      -7.4934      2.00000
     60      -7.4679      2.00000
     61      -7.3991      2.00000
     62      -7.3769      2.00000
     63      -7.3611      2.00000
     64      -7.3444      2.00000
     65      -7.0981      2.00000
     66      -7.0911      2.00000
     67      -7.0746      2.00000
     68      -7.0471      2.00000
     69      -6.7530      2.00000
     70      -6.6904      2.00000
     71      -6.6780      2.00000
     72      -6.6458      2.00000
     73      -6.5750      2.00000
     74      -6.5563      2.00000
     75      -6.4759      2.00000
     76      -6.4284      2.00000
     77      -6.3215      2.00000
     78      -6.3089      2.00000
     79      -6.2440      2.00000
     80      -6.1992      2.00000
     81      -5.9893      2.00000
     82      -5.9275      2.00000
     83      -5.8119      2.00000
     84      -5.7786      2.00000
     85      -5.6430      2.00000
     86      -5.6084      2.00000
     87      -5.5738      2.00000
     88      -5.5407      2.00000
     89      -5.5023      2.00000
     90      -5.4841      2.00000
     91      -5.4162      2.00000
     92      -5.3621      2.00000
     93      -5.2242      2.00000
     94      -5.1642      2.00000
     95      -5.1190      2.00000
     96      -5.1049      2.00000
     97      -4.8881      2.00000
     98      -4.8297      2.00000
     99      -4.7762      2.00000
    100      -4.7385      2.00000
    101      -4.6969      2.00000
    102      -4.6696      2.00000
    103      -4.6250      2.00000
    104      -4.6126      2.00000
    105      -4.5837      2.00000
    106      -4.5138      2.00000
    107      -4.4629      2.00000
    108      -4.4262      2.00000
    109      -4.2661      2.00000
    110      -4.2480      2.00000
    111      -4.2410      2.00000
    112      -4.2166      2.00000
    113      -4.1153      2.00000
    114      -4.0406      2.00000
    115      -4.0114      2.00000
    116      -3.8818      2.00000
    117      -3.3346      2.00000
    118      -3.1318      2.00000
    119      -2.9354      2.00000
    120      -2.8814      2.00000
    121      -2.8048      2.00000
    122      -2.7640      2.00000
    123      -2.6230      2.00000
    124      -2.5375      2.00000
    125      -2.4779      2.00000
    126      -2.4243      2.00000
    127      -2.3668      2.00000
    128      -2.3334      2.00000
    129      -2.2983      2.00000
    130      -2.2729      2.00000
    131      -2.2437      2.00000
    132      -2.2113      2.00000
    133      -2.1731      2.00000
    134      -2.1122      2.00000
    135      -2.0774      2.00000
    136      -2.0482      2.00000
    137      -2.0131      2.00000
    138      -1.9903      2.00000
    139      -1.9616      2.00000
    140      -1.9285      2.00000
    141      -1.8614      2.00000
    142      -1.8006      2.00000
    143      -1.7548      2.00000
    144      -1.7392      2.00000
    145      -1.4831      2.00000
    146      -1.4480      2.00000
    147      -1.3477      2.00000
    148      -1.2877      2.00000
    149      -1.2332      2.00000
    150      -1.1684      2.00000
    151      -1.1338      2.00000
    152      -1.1046      2.00000
    153      -0.9560      2.00079
    154      -0.8919      2.01200
    155      -0.8302      2.05799
    156      -0.7747      2.02737
    157       3.5941      0.00000
    158       3.6398      0.00000
    159       3.7015      0.00000
    160       3.7619      0.00000
    161       3.8258      0.00000
    162       3.8765      0.00000
    163       3.9029      0.00000
    164       3.9477      0.00000
    165       4.1309      0.00000
    166       4.2165      0.00000
    167       4.2631      0.00000
    168       4.3317      0.00000
    169       5.0680      0.00000
    170       5.4354      0.00000
    171       5.5033      0.00000
    172       5.7123      0.00000
    173       5.8472      0.00000
    174       5.9908      0.00000
    175       6.0463      0.00000
    176       6.1659      0.00000
    177       6.3455      0.00000
    178       6.3968      0.00000
    179       6.4614      0.00000
    180       6.6040      0.00000
    181       7.0560      0.00000
    182       7.1061      0.00000
    183       7.2683      0.00000
    184       7.3399      0.00000
    185       7.6645      0.00000
    186       7.7631      0.00000
    187       7.8539      0.00000
    188       7.9514      0.00000
    189       8.0369      0.00000
    190       8.0690      0.00000
    191       8.1404      0.00000
    192       8.2207      0.00000
    193       8.3412      0.00000
    194       8.3692      0.00000
    195       8.4288      0.00000
    196       8.4788      0.00000
    197       8.6131      0.00000
    198       8.6655      0.00000
    199       8.8258      0.00000
    200       8.9425      0.00000
    201       9.0512      0.00000
    202       9.1139      0.00000
    203       9.1673      0.00000
    204       9.2746      0.00000
    205       9.3033      0.00000
    206       9.4122      0.00000
    207       9.5104      0.00000
    208       9.5720      0.00000
    209       9.6615      0.00000
    210       9.7462      0.00000
    211       9.8146      0.00000
    212       9.9003      0.00000
    213       9.9864      0.00000
    214      10.0341      0.00000
    215      10.1086      0.00000
    216      10.1519      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.966 -15.841   0.101   0.036   0.031  -0.127  -0.046  -0.039
-15.841  19.378  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.510  -0.017  -0.070  11.623   0.022   0.094
  0.036  -0.046  -0.017  -9.408  -0.030   0.022  11.487   0.040
  0.031  -0.039  -0.070  -0.030  -9.404   0.094   0.040  11.481
 -0.127   0.162  11.623   0.022   0.094 -14.096  -0.029  -0.126
 -0.046   0.059   0.022  11.487   0.040  -0.029 -13.913  -0.054
 -0.039   0.049   0.094   0.040  11.481  -0.126  -0.054 -13.904
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.162  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.422  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.162  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.562   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.124
  8        1.570   3.555   0.000   5.125
  9        1.572   3.563   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.129
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.132
 18        1.570   3.562   0.000   5.132
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.131
 21        1.570   3.562   0.000   5.133
 22        1.570   3.562   0.000   5.132
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.264  39.663 249.871

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.77
    STRESS:  cpu time    7.54: real time    7.55
    FORCOR:  cpu time    0.00: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.92591 -2965.37772 -3818.83429     0.08591     0.10468    -0.22499
  Hartree  3196.43551  3660.93587  3275.20087     0.08960     0.07512    -0.13572
  E(xc)   -1437.40021 -1435.00103 -1436.87705     0.00000     0.00009    -0.00008
  Local   -3194.91688 -4499.67462 -3309.85080    -0.17470    -0.18256     0.35141
  n-local  -948.36626  -979.41416  -965.26576     0.00008     0.00038    -0.00274
  augment   313.69330   319.29895   317.86386     0.00039     0.00076     0.00106
  Kinetic  5261.18113  5254.23478  5293.35937    -0.00279     0.00175     0.01198
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89442     0.19583     0.78995    -0.00152     0.00022     0.00091
  in kB       1.87532     0.41060     1.65627    -0.00318     0.00047     0.00190
  external pressure =        1.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.997E+02 -.904E+02 -.114E+03   -.877E+02 0.130E+03 0.128E+03   -.120E+02 -.397E+02 -.145E+02   0.123E-02 0.104E-02 -.295E-03
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.105E-02 0.496E-03 0.393E-03
   0.100E+03 0.908E+02 -.114E+03   -.884E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.457E-03 -.137E-02 -.640E-03
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.826E-03 -.490E-03 0.486E-03
   0.833E+02 -.987E+02 -.105E+03   -.122E+03 0.912E+02 0.117E+03   0.392E+02 0.745E+01 -.117E+02   -.212E-02 -.776E-03 -.545E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.327E-04 -.192E-03 0.102E-02
   0.841E+02 0.977E+02 -.104E+03   -.123E+03 -.901E+02 0.116E+03   0.392E+02 -.754E+01 -.117E+02   0.173E-02 0.388E-03 -.128E-03
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.145E-03 -.186E-04 -.304E-04
   -.750E+02 -.898E+02 0.126E+03   0.111E+03 0.779E+02 -.146E+03   -.363E+02 0.120E+02 0.195E+02   0.150E-02 0.544E-03 -.234E-03
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.698E-03 0.176E-03 0.169E-03
   -.759E+02 0.889E+02 0.126E+03   0.112E+03 -.768E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.195E-02 -.102E-02 -.802E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.727E-03 -.187E-03 0.108E-02
   -.641E+02 -.754E+02 0.128E+03   0.471E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.710E-03 -.140E-02 -.592E-03
   0.641E+02 0.752E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.182E-03 -.543E-03 0.438E-03
   -.647E+02 0.758E+02 0.128E+03   0.478E+02 -.108E+03 -.147E+03   0.169E+02 0.327E+02 0.194E+02   0.168E-02 0.126E-02 -.729E-03
   0.641E+02 -.752E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.169E-03 0.500E-03 0.935E-03
   -.821E+02 -.160E+03 -.582E+01   0.914E+02 0.183E+03 -.276E+02   -.932E+01 -.228E+02 0.334E+02   0.175E-02 0.106E-02 0.105E-03
   0.819E+02 0.160E+03 -.489E+01   -.913E+02 -.183E+03 -.286E+02   0.931E+01 0.228E+02 0.335E+02   0.303E-03 0.326E-03 -.100E-02
   -.820E+02 0.160E+03 -.486E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.139E-02 -.571E-03 -.536E-03
   0.820E+02 -.160E+03 -.485E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.292E-03 -.390E-04 0.409E-03
   0.996E+01 -.161E+03 0.407E+01   -.198E+02 0.185E+03 0.298E+02   0.984E+01 -.245E+02 -.339E+02   0.103E-02 0.337E-03 -.238E-03
   -.102E+02 0.161E+03 0.316E+01   0.200E+02 -.186E+03 0.308E+02   -.985E+01 0.245E+02 -.339E+02   0.180E-02 0.119E-02 -.311E-03
   0.995E+01 0.161E+03 0.412E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.339E+02   -.821E-03 -.230E-03 0.469E-03
   -.994E+01 -.161E+03 0.411E+01   0.198E+02 0.185E+03 0.297E+02   -.983E+01 -.245E+02 -.339E+02   -.134E-02 -.319E-03 -.885E-03
   -.590E+02 0.811E+02 0.411E+02   0.634E+02 -.860E+02 -.450E+02   -.439E+01 0.494E+01 0.395E+01   -.226E-03 -.560E-03 -.431E-03
   0.587E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.493E+01 0.395E+01   0.436E-03 -.382E-04 0.402E-03
   -.585E+02 -.813E+02 0.411E+02   0.629E+02 0.862E+02 -.450E+02   -.438E+01 -.493E+01 0.395E+01   0.391E-03 0.110E-03 -.444E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.290E-03 -.297E-04 0.335E-03
   0.427E+02 0.386E+02 -.920E+02   -.458E+02 -.420E+02 0.984E+02   0.301E+01 0.343E+01 -.637E+01   0.244E-03 -.729E-04 -.303E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.344E-03 -.825E-04 0.139E-03
   0.422E+02 -.388E+02 -.921E+02   -.452E+02 0.422E+02 0.984E+02   0.300E+01 -.343E+01 -.636E+01   -.315E-03 -.376E-03 -.663E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.341E-03 0.537E-04 0.533E-03
   -.271E+02 0.110E+03 -.476E+01   0.274E+02 -.118E+03 0.463E+01   -.288E+00 0.778E+01 0.147E+00   0.922E-03 0.100E-02 -.591E-04
   0.271E+02 -.110E+03 -.475E+01   -.273E+02 0.118E+03 0.462E+01   0.288E+00 -.776E+01 0.145E+00   0.546E-03 0.970E-03 -.483E-03
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.454E+01   -.290E+00 -.777E+01 0.151E+00   -.623E-03 -.583E-03 0.494E-04
   0.271E+02 0.110E+03 -.468E+01   -.274E+02 -.118E+03 0.454E+01   0.289E+00 0.777E+01 0.151E+00   -.440E-03 -.508E-03 -.207E-04
   -.327E+02 0.360E+02 0.224E+02   0.359E+02 -.397E+02 -.254E+02   -.316E+01 0.372E+01 0.292E+01   0.930E-04 -.270E-03 -.121E-03
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   0.103E-03 -.598E-04 0.273E-04
   -.326E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.254E+02   -.315E+01 -.372E+01 0.292E+01   -.775E-04 0.286E-03 -.210E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.913E-04 0.378E-04 0.138E-03
   0.202E+02 0.208E+02 -.458E+02   -.224E+02 -.232E+02 0.505E+02   0.222E+01 0.247E+01 -.467E+01   -.181E-05 0.201E-03 -.933E-04
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   0.132E-03 0.321E-04 0.495E-04
   0.201E+02 -.208E+02 -.458E+02   -.223E+02 0.233E+02 0.505E+02   0.222E+01 -.247E+01 -.466E+01   0.240E-04 -.181E-03 -.221E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.126E-03 -.227E-04 0.450E-04
   -.709E+01 0.548E+02 -.714E+00   0.740E+01 -.605E+02 0.615E+00   -.312E+00 0.569E+01 0.949E-01   0.248E-03 0.261E-03 0.120E-03
   0.710E+01 -.547E+02 -.720E+00   -.741E+01 0.604E+02 0.620E+00   0.312E+00 -.569E+01 0.947E-01   0.155E-03 0.266E-03 -.329E-04
   -.709E+01 -.548E+02 -.742E+00   0.740E+01 0.605E+02 0.644E+00   -.312E+00 -.569E+01 0.947E-01   -.187E-03 -.171E-03 0.991E-04
   0.709E+01 0.547E+02 -.742E+00   -.740E+01 -.604E+02 0.644E+00   0.312E+00 0.569E+01 0.947E-01   -.131E-03 -.183E-03 0.782E-04
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.337E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.268E-03 0.195E-03 -.584E-04
   0.117E+02 0.278E+02 0.234E+02   -.123E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.211E-04 0.148E-03 0.956E-04
   -.117E+02 0.278E+02 0.234E+02   0.123E+02 -.337E+02 -.259E+02   -.509E+00 0.593E+01 0.257E+01   0.191E-03 -.245E-03 -.778E-04
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.356E-04 -.164E-03 -.103E-03
   0.360E+01 0.244E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   -.376E-03 0.202E-03 0.602E-04
   -.360E+01 -.243E+02 0.305E+02   0.288E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   -.586E-04 0.560E-04 0.186E-03
   0.361E+01 -.244E+02 0.305E+02   -.288E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   0.222E-03 -.231E-03 0.725E-04
   -.360E+01 0.243E+02 0.305E+02   0.288E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.344E-04 -.117E-03 -.490E-04
   -.389E+02 0.808E+00 -.191E+02   0.436E+02 -.180E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.813E-04 0.142E-03 0.199E-03
   0.389E+02 -.780E+00 -.191E+02   -.436E+02 0.177E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.244E-04 0.236E-03 0.170E-03
   -.389E+02 -.817E+00 -.191E+02   0.436E+02 0.181E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.665E-04 -.139E-03 0.171E-04
   0.389E+02 0.778E+00 -.191E+02   -.436E+02 -.177E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.547E-04 -.197E-03 -.959E-04
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.203E-03 0.881E-04 0.163E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.422E-03 0.187E-03 -.231E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.427E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.140E-03 -.130E-03 0.477E-04
   -.220E+02 -.367E+02 -.287E+02   0.228E+02 0.428E+02 0.322E+02   -.832E+00 -.615E+01 -.346E+01   0.311E-03 -.224E-03 -.642E-04
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.170E-03 0.784E-04 0.100E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.416E-03 0.151E-03 -.945E-04
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.376E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.150E-03 -.103E-03 0.110E-03
   -.157E+02 0.322E+02 -.305E+02   0.152E+02 -.375E+02 0.352E+02   0.434E+00 0.528E+01 -.467E+01   0.328E-03 -.251E-03 0.620E-04
   -.511E+02 0.389E+00 0.463E+02   0.561E+02 0.680E-01 -.493E+02   -.495E+01 -.463E+00 0.294E+01   -.135E-02 0.858E-03 0.345E-03
   0.511E+02 -.305E+00 0.463E+02   -.561E+02 -.158E+00 -.493E+02   0.495E+01 0.468E+00 0.294E+01   -.454E-03 0.660E-03 0.423E-03
   -.511E+02 -.493E+00 0.463E+02   0.561E+02 0.442E-01 -.493E+02   -.495E+01 0.452E+00 0.294E+01   0.868E-03 -.911E-03 0.663E-04
   0.511E+02 0.254E+00 0.463E+02   -.560E+02 0.211E+00 -.493E+02   0.495E+01 -.471E+00 0.294E+01   0.372E-03 -.772E-03 -.301E-03
   0.140E+03 0.201E+02 0.404E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.121E-02 0.641E-03 -.384E-04
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.250E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.170E-02 0.785E-03 -.365E-03
   0.140E+03 -.202E+02 0.404E+01   -.168E+03 0.252E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.869E-03 -.831E-03 0.510E-03
   -.140E+03 0.199E+02 0.404E+01   0.168E+03 -.249E+02 -.196E+02   -.275E+02 0.496E+01 0.156E+02   0.130E-02 -.102E-02 -.297E-04
   -.310E+02 0.766E+01 -.107E+01   0.304E+02 -.787E+01 0.954E+00   0.636E+00 0.106E+00 0.115E+00   0.963E-02 0.724E-02 -.393E-03
   0.310E+02 -.550E+01 -.109E+01   -.304E+02 0.564E+01 0.990E+00   -.640E+00 -.138E+00 0.104E+00   0.159E-02 0.127E-02 -.360E-03
   -.310E+02 -.570E+01 -.109E+01   0.304E+02 0.588E+01 0.990E+00   0.661E+00 -.164E+00 0.104E+00   -.399E-02 -.323E-02 -.230E-02
   0.310E+02 0.552E+01 -.111E+01   -.304E+02 -.566E+01 0.990E+00   -.641E+00 0.144E+00 0.115E+00   -.139E-02 -.965E-03 0.191E-02
 -----------------------------------------------------------------------------------------------
   -.589E-01 0.217E+00 -.869E+02   -.259E-12 -.354E-12 0.242E-12   0.519E-01 -.257E+00 0.867E+02   0.736E-02 0.366E-02 -.270E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.007319      0.002240     -0.000006
      5.85174      4.41008      7.77832         0.008333     -0.000118      0.002648
      7.23227      0.58482      2.05292        -0.000833     -0.010222      0.003032
      1.49040      7.06570      7.77832         0.008425      0.001139      0.002460
      1.17849      1.78907      2.03720        -0.005173      0.005140      0.003025
      7.54419      5.86146      7.76259         0.001898     -0.005916      0.002816
      5.53982      2.03619      2.03720         0.001057      0.005597     -0.002730
      3.18285      5.61433      7.76259         0.002292      0.007029      0.001618
      3.88750      5.58035      0.47905        -0.000662      0.014184     -0.010595
      4.83517      2.07017      6.20445         0.001088     -0.000549     -0.001532
      8.24884      5.89543      0.47905        -0.003841     -0.003459      0.000603
      0.47384      1.75509      6.20445         0.001750      0.001777     -0.001837
      2.19921      7.04183      0.44383         0.010741     -0.010109      0.001026
      6.52346      0.60869      6.16923        -0.003129      0.000645     -0.000576
      6.56055      4.43396      0.44383         0.003821      0.003112     -0.002607
      2.16213      3.21657      6.16923        -0.002871      0.000487     -0.001719
      4.95944      4.93485      3.06032         0.002846      0.007032     -0.002934
      3.76324      2.71567      8.78572        -0.003497      0.004133     -0.012886
      0.59810      6.54093      3.06032         0.002893      0.003785     -0.006665
      8.12457      1.10959      8.78572        -0.002077     -0.004066     -0.006302
      4.40000      4.87738      5.22096         0.001856     -0.005767     -0.004354
      4.32268      2.77314     10.94636         0.000614      0.018665      0.007425
      0.03866      6.59841      5.22096        -0.000029      0.006490      0.002703
      8.68401      1.05212     10.94636         0.000940     -0.006687      0.000954
      2.37244      2.12406      1.73943         0.023057     -0.009730     -0.015199
      6.35023      5.52646      7.46483        -0.014339      0.016591     -0.013787
      6.73378      1.70120      1.73943        -0.003686      0.027641     -0.011682
      1.98889      5.94933      7.46483        -0.014699     -0.015764     -0.014214
      2.81168      6.04831      0.95156        -0.022792      0.006101      0.016218
      5.91099      1.60222      6.67695         0.005644      0.007905      0.013055
      7.17302      5.42748      0.95156         0.002811      0.013586      0.012126
      1.54966      2.22304      6.67695         0.005458     -0.007300      0.013433
      4.70718      4.30298      4.13649        -0.003508      0.007914      0.014963
      4.01549      3.34754      9.86189         0.003423     -0.019676      0.014479
      0.34584      7.17281      4.13649        -0.000994     -0.013072      0.005719
      8.37683      0.47772      9.86189         0.000942      0.015698      0.005718
      2.98832      1.39735      1.17067         0.000072      0.004371      0.001343
      5.73435      6.25318      6.89606         0.001019     -0.001581      0.001062
      7.34966      2.42791      1.17067        -0.000195     -0.002162      0.001059
      1.37301      5.22261      6.89606         0.000989      0.002621      0.001025
      2.37727      5.57205      1.85315         0.000606      0.001358     -0.000680
      6.34540      2.07847      7.57855        -0.000372     -0.000680     -0.000511
      6.73861      5.90374      1.85315         0.001184      0.000646     -0.000151
      1.98406      1.74679      7.57855        -0.000162      0.001737     -0.000539
      4.76269      3.19589      4.11436         0.000198      0.002162     -0.002766
      3.95998      4.45464      9.83976        -0.000169      0.000018     -0.002919
      0.40136      0.62937      4.11436        -0.000203     -0.000703     -0.001454
      8.32132      7.02115      9.83976         0.000093      0.001292     -0.001469
      0.71609      4.85159      3.46300        -0.000873      0.002523      0.001644
      8.00658      2.79893      9.18840         0.000611     -0.002318      0.001457
      5.07743      6.62420      3.46300        -0.000401      0.001460      0.002808
      3.64524      1.02633      9.18840         0.000758      0.004513      0.001422
      0.74117      3.15247      3.13074        -0.002517      0.007367      0.007175
      7.98150      4.49805      8.85614         0.002778     -0.007058      0.007717
      5.10251      0.67279      3.13074        -0.001490     -0.003177      0.004399
      3.62016      6.97773      8.85614         0.002711      0.007909      0.007606
      1.38574      3.72703      4.60455        -0.002829      0.003025     -0.007118
      7.33694      3.92350     10.32994         0.003182     -0.003237     -0.008367
      5.74708      0.09823      4.60455        -0.002655     -0.002219     -0.007223
      2.97560      7.55229     10.32994         0.003389      0.004323     -0.008532
      7.95018      4.68042      4.99747         0.003864     -0.003479     -0.001392
      0.77249      2.97011     10.72287        -0.003405      0.004114     -0.001445
      3.58884      6.79537      4.99747         0.003446      0.004958     -0.001225
      5.13383      0.85515     10.72287        -0.003624     -0.001950     -0.000734
      8.13240      3.03149      5.17369        -0.000754      0.007140     -0.004027
      0.59027      4.61903     10.89909         0.000605     -0.006807     -0.004126
      3.77106      0.79377      5.17369        -0.000734     -0.006256     -0.003953
      4.95161      6.85675     10.89909         0.001869      0.009452     -0.005536
      0.63090      3.88174      3.88237         0.009196     -0.004793     -0.001259
      8.09177      3.76879      9.60776        -0.009579      0.006271     -0.000511
      4.99224      7.59405      3.88237         0.009024      0.003009     -0.000538
      3.73043      0.05648      9.60776        -0.009706     -0.006030     -0.000575
      8.04581      3.79255      4.47702        -0.010804     -0.003146      0.003531
      0.67686      3.85797     10.20242         0.010479      0.004819      0.003593
      3.68447      0.03271      4.47702        -0.010707      0.003662      0.003793
      5.03820      7.61781     10.20242         0.010011     -0.005085      0.003856
      4.72373      3.82783      1.26521         0.000434     -0.096178     -0.001300
      3.99894      3.83020      6.99060        -0.001130     -0.002023      0.001183
      0.36239      0.00493      1.26521        -0.003922      0.004325      0.001085
      8.36028      7.64559      6.99060        -0.000724      0.001351     -0.001803
 -----------------------------------------------------------------------------------
    total drift:                                0.000387     -0.035409     -0.157610


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62156029 eV

  energy  without entropy=     -482.63878076  energy(sigma->0) =     -482.62730045

 d Force = 0.4544627E-05[-0.718E-03, 0.727E-03]  d Energy =-0.2726601E-05 0.727E-05
 d Force = 0.1844696E+00[ 0.169E+00, 0.200E+00]  d Ewald  = 0.1844706E+00-0.105E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  65/ 66
  Displacement:        1/  2
  Total:             129/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.01
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.92: real time    0.92
     LOOP+:  cpu time   47.29: real time   47.38


----------------------------------------- Iteration  131(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    5.00: real time    5.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.08: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.10: real time    5.11

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.9543701E-04  (-0.8239295E-01)
 number of electron     312.0020549 magnetization 
 augmentation part       51.5868431 magnetization 

 Broyden mixing:
  rms(total) = 0.82994E-02    rms(broyden)= 0.81645E-02
  rms(prec ) = 0.98264E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.14056587
  -Hartree energ DENC   =    -10132.48620349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33488142
  PAW double counting   =     28141.88467591   -28903.02532854
  entropy T*S    EENTRO =         0.01722300
  eigenvalues    EBANDS =     -2544.59534611
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62146520 eV

  energy without entropy =     -482.63868820  energy(sigma->0) =     -482.62720620


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  131(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.42: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.51: real time    5.52

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.1403170E-03  (-0.1726076E-03)
 number of electron     312.0020549 magnetization 
 augmentation part       51.5868226 magnetization 

 Broyden mixing:
  rms(total) = 0.49618E-02    rms(broyden)= 0.49523E-02
  rms(prec ) = 0.59649E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9671
  1.9671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.14056587
  -Hartree energ DENC   =    -10132.48679068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33480833
  PAW double counting   =     28141.89248505   -28903.03528679
  entropy T*S    EENTRO =         0.01723823
  eigenvalues    EBANDS =     -2544.59269225
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62160552 eV

  energy without entropy =     -482.63884374  energy(sigma->0) =     -482.62735159


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  131(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.26: real time    6.26
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.34: real time    6.35

 eigenvalue-minimisations  :  5352
 total energy-change (2. order) : 0.5230730E-04  (-0.1264753E-04)
 number of electron     312.0020549 magnetization 
 augmentation part       51.5868307 magnetization 

 Broyden mixing:
  rms(total) = 0.16402E-02    rms(broyden)= 0.16382E-02
  rms(prec ) = 0.20420E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6000
  0.9152  2.2848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.14056587
  -Hartree energ DENC   =    -10132.48900059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33506753
  PAW double counting   =     28141.91585563   -28903.05573589
  entropy T*S    EENTRO =         0.01726098
  eigenvalues    EBANDS =     -2544.59363347
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62155321 eV

  energy without entropy =     -482.63881419  energy(sigma->0) =     -482.62730687


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  131(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.57: real time    5.57
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.65: real time    5.66

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) :-0.1305486E-05  (-0.7167206E-05)
 number of electron     312.0020549 magnetization 
 augmentation part       51.5868198 magnetization 

 Broyden mixing:
  rms(total) = 0.12693E-02    rms(broyden)= 0.12690E-02
  rms(prec ) = 0.15484E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4551
  2.1875  1.0889  1.0889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.14056587
  -Hartree energ DENC   =    -10132.48998381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33512144
  PAW double counting   =     28141.92202225   -28903.06267304
  entropy T*S    EENTRO =         0.01726168
  eigenvalues    EBANDS =     -2544.59193563
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62155452 eV

  energy without entropy =     -482.63881620  energy(sigma->0) =     -482.62730841


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  131(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.77: real time    5.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.85: real time    5.86

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) : 0.2936042E-05  (-0.9447919E-06)
 number of electron     312.0020549 magnetization 
 augmentation part       51.5868173 magnetization 

 Broyden mixing:
  rms(total) = 0.42229E-03    rms(broyden)= 0.42183E-03
  rms(prec ) = 0.62012E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4551
  2.4931  1.0817  1.1228  1.1228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.14056587
  -Hartree energ DENC   =    -10132.48843069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33502595
  PAW double counting   =     28141.91060617   -28903.05196192
  entropy T*S    EENTRO =         0.01725936
  eigenvalues    EBANDS =     -2544.59268304
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62155158 eV

  energy without entropy =     -482.63881094  energy(sigma->0) =     -482.62730470


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  131(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.13: real time    6.13
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.17: real time    6.18

 eigenvalue-minimisations  :  5160
 total energy-change (2. order) : 0.6342634E-06  (-0.2250677E-06)
 number of electron     312.0020549 magnetization 
 augmentation part       51.5868173 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.14056587
  -Hartree energ DENC   =    -10132.48860302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33505413
  PAW double counting   =     28141.91383119   -28903.05475045
  entropy T*S    EENTRO =         0.01726195
  eigenvalues    EBANDS =     -2544.59297734
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62155095 eV

  energy without entropy =     -482.63881289  energy(sigma->0) =     -482.62730493


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8750
   2-  1s   -505.8690
   3-  1s   -505.8762
   4-  1s   -505.8691
   5-  1s   -506.0301
   6-  1s   -506.0267
   7-  1s   -506.0402
   8-  1s   -506.0268
   9-  1s   -506.0188
  10-  1s   -506.0322
  11-  1s   -506.0290
  12-  1s   -506.0322
  13-  1s   -506.1403
  14-  1s   -506.1470
  15-  1s   -506.1415
  16-  1s   -506.1471
  17-  1s   -505.9666
  18-  1s   -505.9776
  19-  1s   -505.9739
  20-  1s   -505.9742
  21-  1s   -505.9125
  22-  1s   -505.9235
  23-  1s   -505.9163
  24-  1s   -505.9166
  25-  1s   -267.2613
  26-  1s   -267.2571
  27-  1s   -267.2664
  28-  1s   -267.2572
  29-  1s   -267.3649
  30-  1s   -267.3742
  31-  1s   -267.3702
  32-  1s   -267.3743
  33-  1s   -267.2703
  34-  1s   -267.2801
  35-  1s   -267.2751
  36-  1s   -267.2752
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3149
  70-  1s   -378.3137
  71-  1s   -378.3151
  72-  1s   -378.3139
  73-  1s   -376.6143
  74-  1s   -376.6135
  75-  1s   -376.6140
  76-  1s   -376.6134
  77-  1s  -9518.5438  2s  -1151.9879  2p   -997.6382  3s   -123.5722  3p    -77.7695
     
  78-  1s  -9518.5431  2s  -1151.9871  2p   -997.6374  3s   -123.5716  3p    -77.7689
     
  79-  1s  -9518.5435  2s  -1151.9875  2p   -997.6378  3s   -123.5719  3p    -77.7692
     
  80-  1s  -9518.5432  2s  -1151.9872  2p   -997.6375  3s   -123.5716  3p    -77.7690
     

 E-fermi :  -0.6834     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0681      2.00000
      2     -22.0235      2.00000
      3     -21.9410      2.00000
      4     -21.9347      2.00000
      5     -21.8705      2.00000
      6     -21.8681      2.00000
      7     -21.8356      2.00000
      8     -21.8225      2.00000
      9     -21.8092      2.00000
     10     -21.7947      2.00000
     11     -21.7859      2.00000
     12     -21.7681      2.00000
     13     -20.0415      2.00000
     14     -20.0343      2.00000
     15     -20.0318      2.00000
     16     -20.0308      2.00000
     17     -19.8440      2.00000
     18     -19.7924      2.00000
     19     -19.6572      2.00000
     20     -19.6489      2.00000
     21     -19.6004      2.00000
     22     -19.5829      2.00000
     23     -19.5568      2.00000
     24     -19.5418      2.00000
     25     -19.5190      2.00000
     26     -19.4736      2.00000
     27     -19.4689      2.00000
     28     -19.4659      2.00000
     29     -14.4694      2.00000
     30     -14.4681      2.00000
     31     -14.4617      2.00000
     32     -14.4606      2.00000
     33      -9.9360      2.00000
     34      -9.8815      2.00000
     35      -9.8630      2.00000
     36      -9.8046      2.00000
     37      -9.7433      2.00000
     38      -9.6714      2.00000
     39      -9.5970      2.00000
     40      -9.5905      2.00000
     41      -9.2709      2.00000
     42      -9.1541      2.00000
     43      -9.1309      2.00000
     44      -9.0394      2.00000
     45      -8.5993      2.00000
     46      -8.5968      2.00000
     47      -8.5918      2.00000
     48      -8.5708      2.00000
     49      -8.5229      2.00000
     50      -8.5206      2.00000
     51      -8.2615      2.00000
     52      -8.2449      2.00000
     53      -8.2315      2.00000
     54      -8.2237      2.00000
     55      -7.8158      2.00000
     56      -7.6452      2.00000
     57      -7.6260      2.00000
     58      -7.6076      2.00000
     59      -7.5385      2.00000
     60      -7.4446      2.00000
     61      -7.4301      2.00000
     62      -7.4203      2.00000
     63      -7.3529      2.00000
     64      -7.3357      2.00000
     65      -7.1530      2.00000
     66      -7.1365      2.00000
     67      -7.1299      2.00000
     68      -7.0485      2.00000
     69      -6.8055      2.00000
     70      -6.7696      2.00000
     71      -6.7386      2.00000
     72      -6.7284      2.00000
     73      -6.6516      2.00000
     74      -6.5490      2.00000
     75      -6.4861      2.00000
     76      -6.3975      2.00000
     77      -6.2673      2.00000
     78      -6.2080      2.00000
     79      -6.1111      2.00000
     80      -6.0836      2.00000
     81      -6.0534      2.00000
     82      -5.9073      2.00000
     83      -5.7572      2.00000
     84      -5.7159      2.00000
     85      -5.6807      2.00000
     86      -5.5972      2.00000
     87      -5.5745      2.00000
     88      -5.5531      2.00000
     89      -5.4954      2.00000
     90      -5.4492      2.00000
     91      -5.4196      2.00000
     92      -5.4043      2.00000
     93      -5.3012      2.00000
     94      -5.2332      2.00000
     95      -5.1434      2.00000
     96      -5.0660      2.00000
     97      -4.9869      2.00000
     98      -4.9595      2.00000
     99      -4.8249      2.00000
    100      -4.7701      2.00000
    101      -4.7550      2.00000
    102      -4.6333      2.00000
    103      -4.5853      2.00000
    104      -4.5689      2.00000
    105      -4.5184      2.00000
    106      -4.4820      2.00000
    107      -4.4396      2.00000
    108      -4.4194      2.00000
    109      -4.2604      2.00000
    110      -4.2432      2.00000
    111      -4.2038      2.00000
    112      -4.1356      2.00000
    113      -4.0994      2.00000
    114      -3.8960      2.00000
    115      -3.7721      2.00000
    116      -3.7674      2.00000
    117      -3.7466      2.00000
    118      -3.3496      2.00000
    119      -2.9821      2.00000
    120      -2.8448      2.00000
    121      -2.8100      2.00000
    122      -2.7215      2.00000
    123      -2.6719      2.00000
    124      -2.6622      2.00000
    125      -2.5904      2.00000
    126      -2.5056      2.00000
    127      -2.4748      2.00000
    128      -2.4418      2.00000
    129      -2.3608      2.00000
    130      -2.3133      2.00000
    131      -2.2917      2.00000
    132      -2.2902      2.00000
    133      -2.2051      2.00000
    134      -2.1688      2.00000
    135      -2.1083      2.00000
    136      -2.0874      2.00000
    137      -2.0757      2.00000
    138      -2.0569      2.00000
    139      -1.8707      2.00000
    140      -1.8646      2.00000
    141      -1.8268      2.00000
    142      -1.6535      2.00000
    143      -1.6409      2.00000
    144      -1.6302      2.00000
    145      -1.3530      2.00000
    146      -1.3062      2.00000
    147      -1.3057      2.00000
    148      -1.2422      2.00000
    149      -1.2415      2.00000
    150      -1.2147      2.00000
    151      -1.1651      2.00000
    152      -1.0580      2.00000
    153      -1.0277      2.00001
    154      -0.8158      2.06825
    155      -0.7469      1.87043
    156      -0.6972      1.23111
    157       3.5945      0.00000
    158       3.6329      0.00000
    159       3.6910      0.00000
    160       3.7622      0.00000
    161       3.7811      0.00000
    162       3.8888      0.00000
    163       4.0258      0.00000
    164       4.0746      0.00000
    165       4.1122      0.00000
    166       4.1248      0.00000
    167       4.2103      0.00000
    168       4.3908      0.00000
    169       4.6192      0.00000
    170       5.1041      0.00000
    171       5.7014      0.00000
    172       5.8614      0.00000
    173       6.0744      0.00000
    174       6.1387      0.00000
    175       6.3201      0.00000
    176       6.3984      0.00000
    177       6.5795      0.00000
    178       6.5961      0.00000
    179       6.7144      0.00000
    180       6.7666      0.00000
    181       6.8681      0.00000
    182       7.1123      0.00000
    183       7.1323      0.00000
    184       7.4111      0.00000
    185       7.4692      0.00000
    186       7.6088      0.00000
    187       7.7293      0.00000
    188       7.7436      0.00000
    189       7.8677      0.00000
    190       7.9220      0.00000
    191       8.0122      0.00000
    192       8.2314      0.00000
    193       8.2320      0.00000
    194       8.2652      0.00000
    195       8.3176      0.00000
    196       8.4372      0.00000
    197       8.5586      0.00000
    198       8.7081      0.00000
    199       8.7352      0.00000
    200       8.7651      0.00000
    201       8.9241      0.00000
    202       9.0871      0.00000
    203       9.2601      0.00000
    204       9.2764      0.00000
    205       9.2802      0.00000
    206       9.3798      0.00000
    207       9.4437      0.00000
    208       9.5962      0.00000
    209       9.7447      0.00000
    210       9.7472      0.00000
    211       9.7604      0.00000
    212       9.9044      0.00000
    213       9.9974      0.00000
    214      10.1722      0.00000
    215      10.1798      0.00000
    216      10.1915      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0417      2.00000
      2     -22.0022      2.00000
      3     -21.9809      2.00000
      4     -21.9573      2.00000
      5     -21.8577      2.00000
      6     -21.8546      2.00000
      7     -21.8363      2.00000
      8     -21.8299      2.00000
      9     -21.8083      2.00000
     10     -21.8019      2.00000
     11     -21.7836      2.00000
     12     -21.7726      2.00000
     13     -20.0387      2.00000
     14     -20.0340      2.00000
     15     -20.0333      2.00000
     16     -20.0316      2.00000
     17     -19.8019      2.00000
     18     -19.7575      2.00000
     19     -19.7109      2.00000
     20     -19.6873      2.00000
     21     -19.5792      2.00000
     22     -19.5623      2.00000
     23     -19.5500      2.00000
     24     -19.5412      2.00000
     25     -19.5169      2.00000
     26     -19.4927      2.00000
     27     -19.4757      2.00000
     28     -19.4727      2.00000
     29     -14.4674      2.00000
     30     -14.4660      2.00000
     31     -14.4635      2.00000
     32     -14.4623      2.00000
     33      -9.9197      2.00000
     34      -9.8898      2.00000
     35      -9.8373      2.00000
     36      -9.8091      2.00000
     37      -9.7205      2.00000
     38      -9.6571      2.00000
     39      -9.6434      2.00000
     40      -9.6171      2.00000
     41      -9.2402      2.00000
     42      -9.1833      2.00000
     43      -9.0578      2.00000
     44      -9.0252      2.00000
     45      -8.6127      2.00000
     46      -8.6028      2.00000
     47      -8.5883      2.00000
     48      -8.5781      2.00000
     49      -8.4763      2.00000
     50      -8.4171      2.00000
     51      -8.2998      2.00000
     52      -8.2573      2.00000
     53      -8.2423      2.00000
     54      -8.1908      2.00000
     55      -8.1112      2.00000
     56      -7.9644      2.00000
     57      -7.5911      2.00000
     58      -7.5267      2.00000
     59      -7.4505      2.00000
     60      -7.4218      2.00000
     61      -7.4183      2.00000
     62      -7.3927      2.00000
     63      -7.3868      2.00000
     64      -7.3545      2.00000
     65      -7.1431      2.00000
     66      -7.1294      2.00000
     67      -7.0800      2.00000
     68      -7.0578      2.00000
     69      -6.7832      2.00000
     70      -6.7305      2.00000
     71      -6.6826      2.00000
     72      -6.6361      2.00000
     73      -6.5867      2.00000
     74      -6.5617      2.00000
     75      -6.4233      2.00000
     76      -6.3949      2.00000
     77      -6.3085      2.00000
     78      -6.2477      2.00000
     79      -6.2141      2.00000
     80      -6.1383      2.00000
     81      -5.9825      2.00000
     82      -5.8481      2.00000
     83      -5.8420      2.00000
     84      -5.7258      2.00000
     85      -5.6904      2.00000
     86      -5.6145      2.00000
     87      -5.5814      2.00000
     88      -5.5556      2.00000
     89      -5.5084      2.00000
     90      -5.4933      2.00000
     91      -5.4305      2.00000
     92      -5.4184      2.00000
     93      -5.1946      2.00000
     94      -5.1612      2.00000
     95      -5.1485      2.00000
     96      -5.0744      2.00000
     97      -4.8654      2.00000
     98      -4.8114      2.00000
     99      -4.7857      2.00000
    100      -4.6901      2.00000
    101      -4.6796      2.00000
    102      -4.6266      2.00000
    103      -4.6243      2.00000
    104      -4.5690      2.00000
    105      -4.5647      2.00000
    106      -4.5117      2.00000
    107      -4.4949      2.00000
    108      -4.4377      2.00000
    109      -4.2506      2.00000
    110      -4.2290      2.00000
    111      -4.1597      2.00000
    112      -4.1438      2.00000
    113      -4.1036      2.00000
    114      -4.0443      2.00000
    115      -4.0241      2.00000
    116      -3.9783      2.00000
    117      -3.6305      2.00000
    118      -3.2886      2.00000
    119      -3.2719      2.00000
    120      -3.1065      2.00000
    121      -2.6443      2.00000
    122      -2.6421      2.00000
    123      -2.5916      2.00000
    124      -2.5387      2.00000
    125      -2.4784      2.00000
    126      -2.4314      2.00000
    127      -2.3967      2.00000
    128      -2.3946      2.00000
    129      -2.3105      2.00000
    130      -2.2698      2.00000
    131      -2.2422      2.00000
    132      -2.2010      2.00000
    133      -2.1932      2.00000
    134      -2.1646      2.00000
    135      -2.1470      2.00000
    136      -2.1201      2.00000
    137      -2.0789      2.00000
    138      -2.0129      2.00000
    139      -1.9757      2.00000
    140      -1.8603      2.00000
    141      -1.8552      2.00000
    142      -1.7258      2.00000
    143      -1.6658      2.00000
    144      -1.6591      2.00000
    145      -1.3643      2.00000
    146      -1.2938      2.00000
    147      -1.2863      2.00000
    148      -1.2710      2.00000
    149      -1.1880      2.00000
    150      -1.1798      2.00000
    151      -1.0921      2.00000
    152      -1.0407      2.00001
    153      -0.9927      2.00011
    154      -0.9053      2.00739
    155      -0.8506      2.03958
    156      -0.8217      2.06474
    157       3.6031      0.00000
    158       3.6730      0.00000
    159       3.7497      0.00000
    160       3.8162      0.00000
    161       3.8466      0.00000
    162       3.8717      0.00000
    163       3.9516      0.00000
    164       3.9877      0.00000
    165       4.0908      0.00000
    166       4.1516      0.00000
    167       4.2186      0.00000
    168       4.3324      0.00000
    169       4.8232      0.00000
    170       5.2866      0.00000
    171       5.2947      0.00000
    172       5.6496      0.00000
    173       6.0303      0.00000
    174       6.0919      0.00000
    175       6.2623      0.00000
    176       6.3021      0.00000
    177       6.5862      0.00000
    178       6.6035      0.00000
    179       6.7458      0.00000
    180       6.8537      0.00000
    181       6.9322      0.00000
    182       7.0515      0.00000
    183       7.1395      0.00000
    184       7.2962      0.00000
    185       7.4430      0.00000
    186       7.5843      0.00000
    187       7.6263      0.00000
    188       7.8730      0.00000
    189       7.9650      0.00000
    190       7.9949      0.00000
    191       8.1632      0.00000
    192       8.1973      0.00000
    193       8.3447      0.00000
    194       8.4214      0.00000
    195       8.4658      0.00000
    196       8.5284      0.00000
    197       8.6286      0.00000
    198       8.7015      0.00000
    199       8.7921      0.00000
    200       8.9030      0.00000
    201       9.0016      0.00000
    202       9.1242      0.00000
    203       9.1624      0.00000
    204       9.2249      0.00000
    205       9.2474      0.00000
    206       9.2974      0.00000
    207       9.3232      0.00000
    208       9.5389      0.00000
    209       9.6533      0.00000
    210       9.7175      0.00000
    211       9.9644      0.00000
    212      10.0204      0.00000
    213      10.0672      0.00000
    214      10.0989      0.00000
    215      10.1422      0.00000
    216      10.1579      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0369      2.00000
      2     -22.0085      2.00000
      3     -21.9322      2.00000
      4     -21.9250      2.00000
      5     -21.9030      2.00000
      6     -21.8948      2.00000
      7     -21.8323      2.00000
      8     -21.8228      2.00000
      9     -21.8073      2.00000
     10     -21.8024      2.00000
     11     -21.7906      2.00000
     12     -21.7755      2.00000
     13     -20.0364      2.00000
     14     -20.0328      2.00000
     15     -20.0320      2.00000
     16     -20.0313      2.00000
     17     -19.8108      2.00000
     18     -19.7747      2.00000
     19     -19.6553      2.00000
     20     -19.6447      2.00000
     21     -19.6349      2.00000
     22     -19.6334      2.00000
     23     -19.5339      2.00000
     24     -19.5324      2.00000
     25     -19.4989      2.00000
     26     -19.4835      2.00000
     27     -19.4752      2.00000
     28     -19.4722      2.00000
     29     -14.4671      2.00000
     30     -14.4662      2.00000
     31     -14.4632      2.00000
     32     -14.4624      2.00000
     33      -9.8439      2.00000
     34      -9.7929      2.00000
     35      -9.7725      2.00000
     36      -9.7039      2.00000
     37      -9.6761      2.00000
     38      -9.6387      2.00000
     39      -9.5733      2.00000
     40      -9.5264      2.00000
     41      -9.4232      2.00000
     42      -9.2926      2.00000
     43      -9.2469      2.00000
     44      -9.2053      2.00000
     45      -8.7073      2.00000
     46      -8.6971      2.00000
     47      -8.5782      2.00000
     48      -8.5750      2.00000
     49      -8.4445      2.00000
     50      -8.4278      2.00000
     51      -8.2637      2.00000
     52      -8.2578      2.00000
     53      -8.2119      2.00000
     54      -8.1839      2.00000
     55      -8.0542      2.00000
     56      -7.9381      2.00000
     57      -7.5532      2.00000
     58      -7.5186      2.00000
     59      -7.4878      2.00000
     60      -7.4618      2.00000
     61      -7.4231      2.00000
     62      -7.3809      2.00000
     63      -7.3581      2.00000
     64      -7.3424      2.00000
     65      -7.1022      2.00000
     66      -7.0997      2.00000
     67      -7.0729      2.00000
     68      -7.0380      2.00000
     69      -6.7308      2.00000
     70      -6.6744      2.00000
     71      -6.6694      2.00000
     72      -6.6218      2.00000
     73      -6.5931      2.00000
     74      -6.5830      2.00000
     75      -6.4887      2.00000
     76      -6.4870      2.00000
     77      -6.3084      2.00000
     78      -6.2997      2.00000
     79      -6.2260      2.00000
     80      -6.2202      2.00000
     81      -6.0012      2.00000
     82      -5.9198      2.00000
     83      -5.7782      2.00000
     84      -5.7516      2.00000
     85      -5.6536      2.00000
     86      -5.5906      2.00000
     87      -5.5784      2.00000
     88      -5.5466      2.00000
     89      -5.5109      2.00000
     90      -5.4638      2.00000
     91      -5.4125      2.00000
     92      -5.3744      2.00000
     93      -5.2120      2.00000
     94      -5.1964      2.00000
     95      -5.0992      2.00000
     96      -5.0972      2.00000
     97      -4.8525      2.00000
     98      -4.8308      2.00000
     99      -4.7710      2.00000
    100      -4.7240      2.00000
    101      -4.6761      2.00000
    102      -4.6628      2.00000
    103      -4.6118      2.00000
    104      -4.5615      2.00000
    105      -4.5485      2.00000
    106      -4.5126      2.00000
    107      -4.4853      2.00000
    108      -4.4493      2.00000
    109      -4.2615      2.00000
    110      -4.2405      2.00000
    111      -4.2066      2.00000
    112      -4.2021      2.00000
    113      -4.1606      2.00000
    114      -4.0612      2.00000
    115      -4.0586      2.00000
    116      -4.0018      2.00000
    117      -3.4905      2.00000
    118      -3.2125      2.00000
    119      -3.0636      2.00000
    120      -2.9915      2.00000
    121      -2.6180      2.00000
    122      -2.6117      2.00000
    123      -2.5425      2.00000
    124      -2.5329      2.00000
    125      -2.4470      2.00000
    126      -2.4235      2.00000
    127      -2.4085      2.00000
    128      -2.3029      2.00000
    129      -2.3013      2.00000
    130      -2.2631      2.00000
    131      -2.2502      2.00000
    132      -2.1955      2.00000
    133      -2.1833      2.00000
    134      -2.1649      2.00000
    135      -2.1179      2.00000
    136      -2.1051      2.00000
    137      -2.0180      2.00000
    138      -2.0170      2.00000
    139      -1.9473      2.00000
    140      -1.9209      2.00000
    141      -1.8352      2.00000
    142      -1.8181      2.00000
    143      -1.7739      2.00000
    144      -1.7216      2.00000
    145      -1.4767      2.00000
    146      -1.4473      2.00000
    147      -1.2750      2.00000
    148      -1.2673      2.00000
    149      -1.1793      2.00000
    150      -1.1457      2.00000
    151      -1.0652      2.00000
    152      -1.0290      2.00001
    153      -1.0068      2.00005
    154      -0.8851      2.01514
    155      -0.8637      2.02864
    156      -0.8229      2.06390
    157       3.5500      0.00000
    158       3.5751      0.00000
    159       3.7207      0.00000
    160       3.7593      0.00000
    161       3.8011      0.00000
    162       3.8598      0.00000
    163       3.9241      0.00000
    164       3.9598      0.00000
    165       4.1953      0.00000
    166       4.2073      0.00000
    167       4.2894      0.00000
    168       4.3661      0.00000
    169       4.9105      0.00000
    170       5.3495      0.00000
    171       5.5834      0.00000
    172       5.7681      0.00000
    173       6.0281      0.00000
    174       6.1442      0.00000
    175       6.1575      0.00000
    176       6.3174      0.00000
    177       6.3361      0.00000
    178       6.4105      0.00000
    179       6.5732      0.00000
    180       6.7103      0.00000
    181       6.9487      0.00000
    182       6.9757      0.00000
    183       7.1229      0.00000
    184       7.1966      0.00000
    185       7.6625      0.00000
    186       7.6808      0.00000
    187       7.8115      0.00000
    188       7.9213      0.00000
    189       7.9337      0.00000
    190       8.0565      0.00000
    191       8.0913      0.00000
    192       8.1277      0.00000
    193       8.2224      0.00000
    194       8.2397      0.00000
    195       8.3936      0.00000
    196       8.5065      0.00000
    197       8.5414      0.00000
    198       8.6675      0.00000
    199       8.8131      0.00000
    200       8.8989      0.00000
    201       8.9016      0.00000
    202       9.0845      0.00000
    203       9.1810      0.00000
    204       9.2047      0.00000
    205       9.2536      0.00000
    206       9.4717      0.00000
    207       9.5540      0.00000
    208       9.6828      0.00000
    209       9.7513      0.00000
    210       9.8043      0.00000
    211       9.8839      0.00000
    212       9.9223      0.00000
    213       9.9908      0.00000
    214      10.0883      0.00000
    215      10.1240      0.00000
    216      10.2176      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0150      2.00000
      2     -21.9908      2.00000
      3     -21.9635      2.00000
      4     -21.9489      2.00000
      5     -21.8797      2.00000
      6     -21.8774      2.00000
      7     -21.8442      2.00000
      8     -21.8373      2.00000
      9     -21.8136      2.00000
     10     -21.8024      2.00000
     11     -21.7866      2.00000
     12     -21.7772      2.00000
     13     -20.0352      2.00000
     14     -20.0331      2.00000
     15     -20.0320      2.00000
     16     -20.0314      2.00000
     17     -19.7757      2.00000
     18     -19.7464      2.00000
     19     -19.6972      2.00000
     20     -19.6794      2.00000
     21     -19.6044      2.00000
     22     -19.6014      2.00000
     23     -19.5498      2.00000
     24     -19.5446      2.00000
     25     -19.5083      2.00000
     26     -19.5032      2.00000
     27     -19.4700      2.00000
     28     -19.4659      2.00000
     29     -14.4661      2.00000
     30     -14.4651      2.00000
     31     -14.4641      2.00000
     32     -14.4631      2.00000
     33      -9.8339      2.00000
     34      -9.8041      2.00000
     35      -9.7536      2.00000
     36      -9.7136      2.00000
     37      -9.6389      2.00000
     38      -9.6273      2.00000
     39      -9.5855      2.00000
     40      -9.5597      2.00000
     41      -9.3860      2.00000
     42      -9.3010      2.00000
     43      -9.2663      2.00000
     44      -9.2212      2.00000
     45      -8.7182      2.00000
     46      -8.7063      2.00000
     47      -8.5848      2.00000
     48      -8.5761      2.00000
     49      -8.4097      2.00000
     50      -8.3599      2.00000
     51      -8.3020      2.00000
     52      -8.2764      2.00000
     53      -8.2104      2.00000
     54      -8.1347      2.00000
     55      -8.1130      2.00000
     56      -7.9869      2.00000
     57      -7.5398      2.00000
     58      -7.5172      2.00000
     59      -7.4935      2.00000
     60      -7.4705      2.00000
     61      -7.3985      2.00000
     62      -7.3772      2.00000
     63      -7.3622      2.00000
     64      -7.3453      2.00000
     65      -7.0981      2.00000
     66      -7.0909      2.00000
     67      -7.0754      2.00000
     68      -7.0477      2.00000
     69      -6.7517      2.00000
     70      -6.6890      2.00000
     71      -6.6747      2.00000
     72      -6.6431      2.00000
     73      -6.5732      2.00000
     74      -6.5540      2.00000
     75      -6.4783      2.00000
     76      -6.4293      2.00000
     77      -6.3240      2.00000
     78      -6.3097      2.00000
     79      -6.2469      2.00000
     80      -6.2022      2.00000
     81      -5.9880      2.00000
     82      -5.9261      2.00000
     83      -5.8097      2.00000
     84      -5.7781      2.00000
     85      -5.6408      2.00000
     86      -5.6068      2.00000
     87      -5.5734      2.00000
     88      -5.5390      2.00000
     89      -5.5036      2.00000
     90      -5.4872      2.00000
     91      -5.4187      2.00000
     92      -5.3665      2.00000
     93      -5.2229      2.00000
     94      -5.1640      2.00000
     95      -5.1193      2.00000
     96      -5.1045      2.00000
     97      -4.8884      2.00000
     98      -4.8300      2.00000
     99      -4.7762      2.00000
    100      -4.7384      2.00000
    101      -4.6971      2.00000
    102      -4.6691      2.00000
    103      -4.6256      2.00000
    104      -4.6132      2.00000
    105      -4.5835      2.00000
    106      -4.5138      2.00000
    107      -4.4627      2.00000
    108      -4.4263      2.00000
    109      -4.2656      2.00000
    110      -4.2483      2.00000
    111      -4.2410      2.00000
    112      -4.2170      2.00000
    113      -4.1152      2.00000
    114      -4.0416      2.00000
    115      -4.0107      2.00000
    116      -3.8817      2.00000
    117      -3.3339      2.00000
    118      -3.1307      2.00000
    119      -2.9359      2.00000
    120      -2.8807      2.00000
    121      -2.8039      2.00000
    122      -2.7631      2.00000
    123      -2.6210      2.00000
    124      -2.5348      2.00000
    125      -2.4777      2.00000
    126      -2.4229      2.00000
    127      -2.3658      2.00000
    128      -2.3333      2.00000
    129      -2.2984      2.00000
    130      -2.2742      2.00000
    131      -2.2442      2.00000
    132      -2.2124      2.00000
    133      -2.1747      2.00000
    134      -2.1125      2.00000
    135      -2.0791      2.00000
    136      -2.0492      2.00000
    137      -2.0137      2.00000
    138      -1.9911      2.00000
    139      -1.9607      2.00000
    140      -1.9291      2.00000
    141      -1.8617      2.00000
    142      -1.8001      2.00000
    143      -1.7545      2.00000
    144      -1.7386      2.00000
    145      -1.4823      2.00000
    146      -1.4479      2.00000
    147      -1.3480      2.00000
    148      -1.2884      2.00000
    149      -1.2339      2.00000
    150      -1.1701      2.00000
    151      -1.1347      2.00000
    152      -1.1055      2.00000
    153      -0.9558      2.00080
    154      -0.8919      2.01202
    155      -0.8301      2.05820
    156      -0.7745      2.02665
    157       3.5966      0.00000
    158       3.6416      0.00000
    159       3.7016      0.00000
    160       3.7617      0.00000
    161       3.8266      0.00000
    162       3.8769      0.00000
    163       3.9042      0.00000
    164       3.9471      0.00000
    165       4.1303      0.00000
    166       4.2146      0.00000
    167       4.2612      0.00000
    168       4.3296      0.00000
    169       5.0678      0.00000
    170       5.4356      0.00000
    171       5.5033      0.00000
    172       5.7117      0.00000
    173       5.8468      0.00000
    174       5.9911      0.00000
    175       6.0468      0.00000
    176       6.1662      0.00000
    177       6.3457      0.00000
    178       6.3970      0.00000
    179       6.4613      0.00000
    180       6.6038      0.00000
    181       7.0556      0.00000
    182       7.1054      0.00000
    183       7.2685      0.00000
    184       7.3399      0.00000
    185       7.6648      0.00000
    186       7.7631      0.00000
    187       7.8533      0.00000
    188       7.9511      0.00000
    189       8.0370      0.00000
    190       8.0690      0.00000
    191       8.1407      0.00000
    192       8.2208      0.00000
    193       8.3412      0.00000
    194       8.3697      0.00000
    195       8.4290      0.00000
    196       8.4793      0.00000
    197       8.6133      0.00000
    198       8.6653      0.00000
    199       8.8267      0.00000
    200       8.9436      0.00000
    201       9.0518      0.00000
    202       9.1147      0.00000
    203       9.1681      0.00000
    204       9.2758      0.00000
    205       9.3037      0.00000
    206       9.4128      0.00000
    207       9.5109      0.00000
    208       9.5724      0.00000
    209       9.6613      0.00000
    210       9.7464      0.00000
    211       9.8138      0.00000
    212       9.8984      0.00000
    213       9.9862      0.00000
    214      10.0330      0.00000
    215      10.1081      0.00000
    216      10.1513      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0417      2.00000
      2     -22.0022      2.00000
      3     -21.9810      2.00000
      4     -21.9572      2.00000
      5     -21.8571      2.00000
      6     -21.8553      2.00000
      7     -21.8362      2.00000
      8     -21.8300      2.00000
      9     -21.8079      2.00000
     10     -21.8026      2.00000
     11     -21.7833      2.00000
     12     -21.7727      2.00000
     13     -20.0386      2.00000
     14     -20.0341      2.00000
     15     -20.0334      2.00000
     16     -20.0315      2.00000
     17     -19.8020      2.00000
     18     -19.7574      2.00000
     19     -19.7107      2.00000
     20     -19.6875      2.00000
     21     -19.5792      2.00000
     22     -19.5620      2.00000
     23     -19.5504      2.00000
     24     -19.5411      2.00000
     25     -19.5167      2.00000
     26     -19.4927      2.00000
     27     -19.4757      2.00000
     28     -19.4727      2.00000
     29     -14.4674      2.00000
     30     -14.4660      2.00000
     31     -14.4635      2.00000
     32     -14.4623      2.00000
     33      -9.9198      2.00000
     34      -9.8893      2.00000
     35      -9.8378      2.00000
     36      -9.8088      2.00000
     37      -9.7209      2.00000
     38      -9.6566      2.00000
     39      -9.6431      2.00000
     40      -9.6177      2.00000
     41      -9.2403      2.00000
     42      -9.1827      2.00000
     43      -9.0583      2.00000
     44      -9.0251      2.00000
     45      -8.6123      2.00000
     46      -8.6030      2.00000
     47      -8.5885      2.00000
     48      -8.5781      2.00000
     49      -8.4772      2.00000
     50      -8.4159      2.00000
     51      -8.2986      2.00000
     52      -8.2588      2.00000
     53      -8.2436      2.00000
     54      -8.1902      2.00000
     55      -8.1113      2.00000
     56      -7.9639      2.00000
     57      -7.5916      2.00000
     58      -7.5250      2.00000
     59      -7.4523      2.00000
     60      -7.4202      2.00000
     61      -7.4170      2.00000
     62      -7.3915      2.00000
     63      -7.3898      2.00000
     64      -7.3551      2.00000
     65      -7.1425      2.00000
     66      -7.1292      2.00000
     67      -7.0805      2.00000
     68      -7.0574      2.00000
     69      -6.7836      2.00000
     70      -6.7300      2.00000
     71      -6.6835      2.00000
     72      -6.6331      2.00000
     73      -6.5893      2.00000
     74      -6.5631      2.00000
     75      -6.4217      2.00000
     76      -6.3967      2.00000
     77      -6.3067      2.00000
     78      -6.2476      2.00000
     79      -6.2131      2.00000
     80      -6.1395      2.00000
     81      -5.9827      2.00000
     82      -5.8478      2.00000
     83      -5.8420      2.00000
     84      -5.7261      2.00000
     85      -5.6900      2.00000
     86      -5.6154      2.00000
     87      -5.5819      2.00000
     88      -5.5555      2.00000
     89      -5.5089      2.00000
     90      -5.4912      2.00000
     91      -5.4299      2.00000
     92      -5.4196      2.00000
     93      -5.1949      2.00000
     94      -5.1611      2.00000
     95      -5.1482      2.00000
     96      -5.0748      2.00000
     97      -4.8651      2.00000
     98      -4.8114      2.00000
     99      -4.7861      2.00000
    100      -4.6899      2.00000
    101      -4.6797      2.00000
    102      -4.6266      2.00000
    103      -4.6242      2.00000
    104      -4.5687      2.00000
    105      -4.5648      2.00000
    106      -4.5119      2.00000
    107      -4.4950      2.00000
    108      -4.4377      2.00000
    109      -4.2508      2.00000
    110      -4.2288      2.00000
    111      -4.1597      2.00000
    112      -4.1439      2.00000
    113      -4.1036      2.00000
    114      -4.0445      2.00000
    115      -4.0236      2.00000
    116      -3.9784      2.00000
    117      -3.6307      2.00000
    118      -3.2882      2.00000
    119      -3.2717      2.00000
    120      -3.1069      2.00000
    121      -2.6445      2.00000
    122      -2.6419      2.00000
    123      -2.5919      2.00000
    124      -2.5395      2.00000
    125      -2.4760      2.00000
    126      -2.4310      2.00000
    127      -2.3992      2.00000
    128      -2.3945      2.00000
    129      -2.3086      2.00000
    130      -2.2715      2.00000
    131      -2.2432      2.00000
    132      -2.2019      2.00000
    133      -2.1936      2.00000
    134      -2.1642      2.00000
    135      -2.1436      2.00000
    136      -2.1206      2.00000
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    138      -2.0143      2.00000
    139      -1.9759      2.00000
    140      -1.8603      2.00000
    141      -1.8557      2.00000
    142      -1.7266      2.00000
    143      -1.6651      2.00000
    144      -1.6587      2.00000
    145      -1.3646      2.00000
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    147      -1.2859      2.00000
    148      -1.2706      2.00000
    149      -1.1884      2.00000
    150      -1.1797      2.00000
    151      -1.0919      2.00000
    152      -1.0404      2.00001
    153      -0.9929      2.00011
    154      -0.9057      2.00728
    155      -0.8504      2.03978
    156      -0.8217      2.06476
    157       3.6029      0.00000
    158       3.6730      0.00000
    159       3.7511      0.00000
    160       3.8150      0.00000
    161       3.8464      0.00000
    162       3.8718      0.00000
    163       3.9520      0.00000
    164       3.9872      0.00000
    165       4.0911      0.00000
    166       4.1516      0.00000
    167       4.2185      0.00000
    168       4.3325      0.00000
    169       4.8232      0.00000
    170       5.2866      0.00000
    171       5.2946      0.00000
    172       5.6498      0.00000
    173       6.0303      0.00000
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    178       6.6035      0.00000
    179       6.7460      0.00000
    180       6.8539      0.00000
    181       6.9324      0.00000
    182       7.0515      0.00000
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    184       7.2958      0.00000
    185       7.4431      0.00000
    186       7.5848      0.00000
    187       7.6259      0.00000
    188       7.8730      0.00000
    189       7.9656      0.00000
    190       7.9951      0.00000
    191       8.1637      0.00000
    192       8.1972      0.00000
    193       8.3439      0.00000
    194       8.4213      0.00000
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    198       8.7012      0.00000
    199       8.7920      0.00000
    200       8.9030      0.00000
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    205       9.2474      0.00000
    206       9.2980      0.00000
    207       9.3233      0.00000
    208       9.5394      0.00000
    209       9.6531      0.00000
    210       9.7176      0.00000
    211       9.9636      0.00000
    212      10.0200      0.00000
    213      10.0672      0.00000
    214      10.0995      0.00000
    215      10.1427      0.00000
    216      10.1588      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0151      2.00000
      2     -21.9904      2.00000
      3     -21.9642      2.00000
      4     -21.9483      2.00000
      5     -21.8815      2.00000
      6     -21.8759      2.00000
      7     -21.8453      2.00000
      8     -21.8358      2.00000
      9     -21.8129      2.00000
     10     -21.8037      2.00000
     11     -21.7867      2.00000
     12     -21.7768      2.00000
     13     -20.0352      2.00000
     14     -20.0333      2.00000
     15     -20.0320      2.00000
     16     -20.0314      2.00000
     17     -19.7761      2.00000
     18     -19.7456      2.00000
     19     -19.6981      2.00000
     20     -19.6786      2.00000
     21     -19.6053      2.00000
     22     -19.6013      2.00000
     23     -19.5491      2.00000
     24     -19.5444      2.00000
     25     -19.5071      2.00000
     26     -19.5046      2.00000
     27     -19.4712      2.00000
     28     -19.4648      2.00000
     29     -14.4661      2.00000
     30     -14.4651      2.00000
     31     -14.4641      2.00000
     32     -14.4631      2.00000
     33      -9.8342      2.00000
     34      -9.8033      2.00000
     35      -9.7544      2.00000
     36      -9.7130      2.00000
     37      -9.6392      2.00000
     38      -9.6274      2.00000
     39      -9.5857      2.00000
     40      -9.5595      2.00000
     41      -9.3858      2.00000
     42      -9.3000      2.00000
     43      -9.2672      2.00000
     44      -9.2213      2.00000
     45      -8.7177      2.00000
     46      -8.7067      2.00000
     47      -8.5846      2.00000
     48      -8.5765      2.00000
     49      -8.4109      2.00000
     50      -8.3581      2.00000
     51      -8.3016      2.00000
     52      -8.2763      2.00000
     53      -8.2110      2.00000
     54      -8.1354      2.00000
     55      -8.1136      2.00000
     56      -7.9864      2.00000
     57      -7.5387      2.00000
     58      -7.5180      2.00000
     59      -7.4924      2.00000
     60      -7.4715      2.00000
     61      -7.3987      2.00000
     62      -7.3762      2.00000
     63      -7.3636      2.00000
     64      -7.3447      2.00000
     65      -7.0974      2.00000
     66      -7.0905      2.00000
     67      -7.0766      2.00000
     68      -7.0475      2.00000
     69      -6.7520      2.00000
     70      -6.6878      2.00000
     71      -6.6765      2.00000
     72      -6.6436      2.00000
     73      -6.5718      2.00000
     74      -6.5545      2.00000
     75      -6.4770      2.00000
     76      -6.4297      2.00000
     77      -6.3220      2.00000
     78      -6.3141      2.00000
     79      -6.2449      2.00000
     80      -6.2022      2.00000
     81      -5.9878      2.00000
     82      -5.9262      2.00000
     83      -5.8108      2.00000
     84      -5.7779      2.00000
     85      -5.6404      2.00000
     86      -5.6086      2.00000
     87      -5.5726      2.00000
     88      -5.5383      2.00000
     89      -5.5045      2.00000
     90      -5.4858      2.00000
     91      -5.4179      2.00000
     92      -5.3674      2.00000
     93      -5.2231      2.00000
     94      -5.1647      2.00000
     95      -5.1187      2.00000
     96      -5.1046      2.00000
     97      -4.8883      2.00000
     98      -4.8300      2.00000
     99      -4.7758      2.00000
    100      -4.7385      2.00000
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    108      -4.4262      2.00000
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    110      -4.2481      2.00000
    111      -4.2408      2.00000
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    114      -4.0412      2.00000
    115      -4.0112      2.00000
    116      -3.8818      2.00000
    117      -3.3345      2.00000
    118      -3.1307      2.00000
    119      -2.9346      2.00000
    120      -2.8807      2.00000
    121      -2.8038      2.00000
    122      -2.7633      2.00000
    123      -2.6221      2.00000
    124      -2.5343      2.00000
    125      -2.4786      2.00000
    126      -2.4225      2.00000
    127      -2.3652      2.00000
    128      -2.3340      2.00000
    129      -2.2974      2.00000
    130      -2.2731      2.00000
    131      -2.2430      2.00000
    132      -2.2138      2.00000
    133      -2.1752      2.00000
    134      -2.1135      2.00000
    135      -2.0786      2.00000
    136      -2.0487      2.00000
    137      -2.0139      2.00000
    138      -1.9924      2.00000
    139      -1.9607      2.00000
    140      -1.9283      2.00000
    141      -1.8617      2.00000
    142      -1.7997      2.00000
    143      -1.7549      2.00000
    144      -1.7385      2.00000
    145      -1.4823      2.00000
    146      -1.4485      2.00000
    147      -1.3477      2.00000
    148      -1.2882      2.00000
    149      -1.2343      2.00000
    150      -1.1696      2.00000
    151      -1.1346      2.00000
    152      -1.1058      2.00000
    153      -0.9549      2.00084
    154      -0.8923      2.01187
    155      -0.8302      2.05808
    156      -0.7747      2.02710
    157       3.5962      0.00000
    158       3.6413      0.00000
    159       3.7033      0.00000
    160       3.7613      0.00000
    161       3.8251      0.00000
    162       3.8765      0.00000
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    165       4.1289      0.00000
    166       4.2141      0.00000
    167       4.2633      0.00000
    168       4.3289      0.00000
    169       5.0679      0.00000
    170       5.4351      0.00000
    171       5.5032      0.00000
    172       5.7119      0.00000
    173       5.8471      0.00000
    174       5.9910      0.00000
    175       6.0474      0.00000
    176       6.1663      0.00000
    177       6.3454      0.00000
    178       6.3963      0.00000
    179       6.4612      0.00000
    180       6.6038      0.00000
    181       7.0558      0.00000
    182       7.1060      0.00000
    183       7.2679      0.00000
    184       7.3400      0.00000
    185       7.6650      0.00000
    186       7.7632      0.00000
    187       7.8530      0.00000
    188       7.9513      0.00000
    189       8.0364      0.00000
    190       8.0697      0.00000
    191       8.1404      0.00000
    192       8.2213      0.00000
    193       8.3412      0.00000
    194       8.3693      0.00000
    195       8.4287      0.00000
    196       8.4793      0.00000
    197       8.6132      0.00000
    198       8.6651      0.00000
    199       8.8272      0.00000
    200       8.9436      0.00000
    201       9.0525      0.00000
    202       9.1147      0.00000
    203       9.1681      0.00000
    204       9.2755      0.00000
    205       9.3037      0.00000
    206       9.4125      0.00000
    207       9.5103      0.00000
    208       9.5719      0.00000
    209       9.6616      0.00000
    210       9.7458      0.00000
    211       9.8141      0.00000
    212       9.8993      0.00000
    213       9.9864      0.00000
    214      10.0339      0.00000
    215      10.1079      0.00000
    216      10.1510      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0370      2.00000
      2     -22.0082      2.00000
      3     -21.9322      2.00000
      4     -21.9250      2.00000
      5     -21.9042      2.00000
      6     -21.8940      2.00000
      7     -21.8287      2.00000
      8     -21.8250      2.00000
      9     -21.8088      2.00000
     10     -21.8025      2.00000
     11     -21.7907      2.00000
     12     -21.7749      2.00000
     13     -20.0364      2.00000
     14     -20.0327      2.00000
     15     -20.0320      2.00000
     16     -20.0313      2.00000
     17     -19.8110      2.00000
     18     -19.7743      2.00000
     19     -19.6565      2.00000
     20     -19.6445      2.00000
     21     -19.6355      2.00000
     22     -19.6322      2.00000
     23     -19.5358      2.00000
     24     -19.5287      2.00000
     25     -19.5017      2.00000
     26     -19.4832      2.00000
     27     -19.4749      2.00000
     28     -19.4717      2.00000
     29     -14.4671      2.00000
     30     -14.4662      2.00000
     31     -14.4632      2.00000
     32     -14.4624      2.00000
     33      -9.8438      2.00000
     34      -9.7932      2.00000
     35      -9.7722      2.00000
     36      -9.7043      2.00000
     37      -9.6758      2.00000
     38      -9.6384      2.00000
     39      -9.5734      2.00000
     40      -9.5265      2.00000
     41      -9.4233      2.00000
     42      -9.2925      2.00000
     43      -9.2467      2.00000
     44      -9.2055      2.00000
     45      -8.7073      2.00000
     46      -8.6970      2.00000
     47      -8.5783      2.00000
     48      -8.5749      2.00000
     49      -8.4442      2.00000
     50      -8.4280      2.00000
     51      -8.2640      2.00000
     52      -8.2584      2.00000
     53      -8.2113      2.00000
     54      -8.1836      2.00000
     55      -8.0538      2.00000
     56      -7.9385      2.00000
     57      -7.5534      2.00000
     58      -7.5189      2.00000
     59      -7.4880      2.00000
     60      -7.4625      2.00000
     61      -7.4231      2.00000
     62      -7.3785      2.00000
     63      -7.3598      2.00000
     64      -7.3417      2.00000
     65      -7.1020      2.00000
     66      -7.0998      2.00000
     67      -7.0733      2.00000
     68      -7.0378      2.00000
     69      -6.7313      2.00000
     70      -6.6745      2.00000
     71      -6.6692      2.00000
     72      -6.6215      2.00000
     73      -6.5934      2.00000
     74      -6.5814      2.00000
     75      -6.4898      2.00000
     76      -6.4876      2.00000
     77      -6.3066      2.00000
     78      -6.3010      2.00000
     79      -6.2259      2.00000
     80      -6.2205      2.00000
     81      -6.0014      2.00000
     82      -5.9194      2.00000
     83      -5.7790      2.00000
     84      -5.7509      2.00000
     85      -5.6523      2.00000
     86      -5.5924      2.00000
     87      -5.5783      2.00000
     88      -5.5459      2.00000
     89      -5.5119      2.00000
     90      -5.4618      2.00000
     91      -5.4129      2.00000
     92      -5.3752      2.00000
     93      -5.2119      2.00000
     94      -5.1963      2.00000
     95      -5.1000      2.00000
     96      -5.0970      2.00000
     97      -4.8521      2.00000
     98      -4.8307      2.00000
     99      -4.7709      2.00000
    100      -4.7237      2.00000
    101      -4.6762      2.00000
    102      -4.6630      2.00000
    103      -4.6118      2.00000
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    105      -4.5485      2.00000
    106      -4.5125      2.00000
    107      -4.4855      2.00000
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    109      -4.2615      2.00000
    110      -4.2406      2.00000
    111      -4.2067      2.00000
    112      -4.2026      2.00000
    113      -4.1600      2.00000
    114      -4.0614      2.00000
    115      -4.0585      2.00000
    116      -4.0014      2.00000
    117      -3.4906      2.00000
    118      -3.2124      2.00000
    119      -3.0638      2.00000
    120      -2.9914      2.00000
    121      -2.6178      2.00000
    122      -2.6123      2.00000
    123      -2.5428      2.00000
    124      -2.5318      2.00000
    125      -2.4470      2.00000
    126      -2.4238      2.00000
    127      -2.4089      2.00000
    128      -2.3028      2.00000
    129      -2.3001      2.00000
    130      -2.2638      2.00000
    131      -2.2518      2.00000
    132      -2.1945      2.00000
    133      -2.1843      2.00000
    134      -2.1646      2.00000
    135      -2.1180      2.00000
    136      -2.1052      2.00000
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    138      -2.0168      2.00000
    139      -1.9466      2.00000
    140      -1.9213      2.00000
    141      -1.8354      2.00000
    142      -1.8182      2.00000
    143      -1.7746      2.00000
    144      -1.7209      2.00000
    145      -1.4764      2.00000
    146      -1.4473      2.00000
    147      -1.2755      2.00000
    148      -1.2676      2.00000
    149      -1.1789      2.00000
    150      -1.1454      2.00000
    151      -1.0655      2.00000
    152      -1.0289      2.00001
    153      -1.0067      2.00005
    154      -0.8852      2.01510
    155      -0.8638      2.02856
    156      -0.8228      2.06401
    157       3.5502      0.00000
    158       3.5749      0.00000
    159       3.7211      0.00000
    160       3.7590      0.00000
    161       3.8004      0.00000
    162       3.8605      0.00000
    163       3.9237      0.00000
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    165       4.1971      0.00000
    166       4.2063      0.00000
    167       4.2877      0.00000
    168       4.3669      0.00000
    169       4.9106      0.00000
    170       5.3495      0.00000
    171       5.5832      0.00000
    172       5.7682      0.00000
    173       6.0284      0.00000
    174       6.1441      0.00000
    175       6.1576      0.00000
    176       6.3172      0.00000
    177       6.3362      0.00000
    178       6.4101      0.00000
    179       6.5733      0.00000
    180       6.7104      0.00000
    181       6.9485      0.00000
    182       6.9757      0.00000
    183       7.1232      0.00000
    184       7.1965      0.00000
    185       7.6624      0.00000
    186       7.6808      0.00000
    187       7.8114      0.00000
    188       7.9211      0.00000
    189       7.9337      0.00000
    190       8.0564      0.00000
    191       8.0915      0.00000
    192       8.1279      0.00000
    193       8.2226      0.00000
    194       8.2395      0.00000
    195       8.3940      0.00000
    196       8.5060      0.00000
    197       8.5412      0.00000
    198       8.6678      0.00000
    199       8.8135      0.00000
    200       8.8989      0.00000
    201       8.9012      0.00000
    202       9.0847      0.00000
    203       9.1812      0.00000
    204       9.2047      0.00000
    205       9.2535      0.00000
    206       9.4716      0.00000
    207       9.5538      0.00000
    208       9.6829      0.00000
    209       9.7511      0.00000
    210       9.8041      0.00000
    211       9.8844      0.00000
    212       9.9214      0.00000
    213       9.9907      0.00000
    214      10.0895      0.00000
    215      10.1240      0.00000
    216      10.2177      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0153      2.00000
      2     -21.9899      2.00000
      3     -21.9645      2.00000
      4     -21.9483      2.00000
      5     -21.8812      2.00000
      6     -21.8768      2.00000
      7     -21.8420      2.00000
      8     -21.8379      2.00000
      9     -21.8139      2.00000
     10     -21.8034      2.00000
     11     -21.7863      2.00000
     12     -21.7769      2.00000
     13     -20.0353      2.00000
     14     -20.0331      2.00000
     15     -20.0320      2.00000
     16     -20.0314      2.00000
     17     -19.7763      2.00000
     18     -19.7451      2.00000
     19     -19.6989      2.00000
     20     -19.6782      2.00000
     21     -19.6049      2.00000
     22     -19.6018      2.00000
     23     -19.5473      2.00000
     24     -19.5458      2.00000
     25     -19.5084      2.00000
     26     -19.5038      2.00000
     27     -19.4711      2.00000
     28     -19.4647      2.00000
     29     -14.4661      2.00000
     30     -14.4651      2.00000
     31     -14.4641      2.00000
     32     -14.4631      2.00000
     33      -9.8337      2.00000
     34      -9.8045      2.00000
     35      -9.7530      2.00000
     36      -9.7144      2.00000
     37      -9.6386      2.00000
     38      -9.6269      2.00000
     39      -9.5856      2.00000
     40      -9.5597      2.00000
     41      -9.3865      2.00000
     42      -9.2999      2.00000
     43      -9.2668      2.00000
     44      -9.2214      2.00000
     45      -8.7178      2.00000
     46      -8.7066      2.00000
     47      -8.5845      2.00000
     48      -8.5765      2.00000
     49      -8.4100      2.00000
     50      -8.3596      2.00000
     51      -8.3020      2.00000
     52      -8.2766      2.00000
     53      -8.2103      2.00000
     54      -8.1347      2.00000
     55      -8.1127      2.00000
     56      -7.9872      2.00000
     57      -7.5394      2.00000
     58      -7.5193      2.00000
     59      -7.4940      2.00000
     60      -7.4686      2.00000
     61      -7.3987      2.00000
     62      -7.3768      2.00000
     63      -7.3624      2.00000
     64      -7.3451      2.00000
     65      -7.0977      2.00000
     66      -7.0912      2.00000
     67      -7.0752      2.00000
     68      -7.0479      2.00000
     69      -6.7523      2.00000
     70      -6.6882      2.00000
     71      -6.6767      2.00000
     72      -6.6428      2.00000
     73      -6.5748      2.00000
     74      -6.5496      2.00000
     75      -6.4787      2.00000
     76      -6.4289      2.00000
     77      -6.3281      2.00000
     78      -6.3090      2.00000
     79      -6.2454      2.00000
     80      -6.2021      2.00000
     81      -5.9877      2.00000
     82      -5.9258      2.00000
     83      -5.8113      2.00000
     84      -5.7773      2.00000
     85      -5.6411      2.00000
     86      -5.6064      2.00000
     87      -5.5737      2.00000
     88      -5.5389      2.00000
     89      -5.5033      2.00000
     90      -5.4870      2.00000
     91      -5.4194      2.00000
     92      -5.3662      2.00000
     93      -5.2241      2.00000
     94      -5.1632      2.00000
     95      -5.1191      2.00000
     96      -5.1044      2.00000
     97      -4.8881      2.00000
     98      -4.8298      2.00000
     99      -4.7770      2.00000
    100      -4.7382      2.00000
    101      -4.6965      2.00000
    102      -4.6692      2.00000
    103      -4.6255      2.00000
    104      -4.6133      2.00000
    105      -4.5834      2.00000
    106      -4.5141      2.00000
    107      -4.4628      2.00000
    108      -4.4263      2.00000
    109      -4.2661      2.00000
    110      -4.2485      2.00000
    111      -4.2409      2.00000
    112      -4.2166      2.00000
    113      -4.1152      2.00000
    114      -4.0413      2.00000
    115      -4.0109      2.00000
    116      -3.8818      2.00000
    117      -3.3344      2.00000
    118      -3.1310      2.00000
    119      -2.9352      2.00000
    120      -2.8797      2.00000
    121      -2.8039      2.00000
    122      -2.7633      2.00000
    123      -2.6214      2.00000
    124      -2.5351      2.00000
    125      -2.4776      2.00000
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    127      -2.3652      2.00000
    128      -2.3345      2.00000
    129      -2.2978      2.00000
    130      -2.2741      2.00000
    131      -2.2442      2.00000
    132      -2.2127      2.00000
    133      -2.1751      2.00000
    134      -2.1129      2.00000
    135      -2.0789      2.00000
    136      -2.0487      2.00000
    137      -2.0133      2.00000
    138      -1.9910      2.00000
    139      -1.9605      2.00000
    140      -1.9298      2.00000
    141      -1.8614      2.00000
    142      -1.8006      2.00000
    143      -1.7548      2.00000
    144      -1.7381      2.00000
    145      -1.4825      2.00000
    146      -1.4479      2.00000
    147      -1.3480      2.00000
    148      -1.2883      2.00000
    149      -1.2340      2.00000
    150      -1.1700      2.00000
    151      -1.1347      2.00000
    152      -1.1054      2.00000
    153      -0.9560      2.00079
    154      -0.8918      2.01208
    155      -0.8299      2.05832
    156      -0.7747      2.02719
    157       3.5963      0.00000
    158       3.6416      0.00000
    159       3.7027      0.00000
    160       3.7610      0.00000
    161       3.8262      0.00000
    162       3.8757      0.00000
    163       3.9049      0.00000
    164       3.9480      0.00000
    165       4.1315      0.00000
    166       4.2134      0.00000
    167       4.2596      0.00000
    168       4.3311      0.00000
    169       5.0679      0.00000
    170       5.4350      0.00000
    171       5.5034      0.00000
    172       5.7119      0.00000
    173       5.8470      0.00000
    174       5.9913      0.00000
    175       6.0467      0.00000
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    177       6.3458      0.00000
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    179       6.4609      0.00000
    180       6.6037      0.00000
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    183       7.2686      0.00000
    184       7.3399      0.00000
    185       7.6648      0.00000
    186       7.7629      0.00000
    187       7.8532      0.00000
    188       7.9515      0.00000
    189       8.0370      0.00000
    190       8.0690      0.00000
    191       8.1404      0.00000
    192       8.2212      0.00000
    193       8.3412      0.00000
    194       8.3701      0.00000
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    196       8.4791      0.00000
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    198       8.6653      0.00000
    199       8.8265      0.00000
    200       8.9439      0.00000
    201       9.0524      0.00000
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    203       9.1681      0.00000
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    205       9.3037      0.00000
    206       9.4124      0.00000
    207       9.5111      0.00000
    208       9.5729      0.00000
    209       9.6607      0.00000
    210       9.7450      0.00000
    211       9.8147      0.00000
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    213       9.9862      0.00000
    214      10.0322      0.00000
    215      10.1086      0.00000
    216      10.1509      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0150      2.00000
      2     -21.9906      2.00000
      3     -21.9636      2.00000
      4     -21.9489      2.00000
      5     -21.8813      2.00000
      6     -21.8757      2.00000
      7     -21.8448      2.00000
      8     -21.8363      2.00000
      9     -21.8134      2.00000
     10     -21.8033      2.00000
     11     -21.7867      2.00000
     12     -21.7768      2.00000
     13     -20.0352      2.00000
     14     -20.0332      2.00000
     15     -20.0320      2.00000
     16     -20.0314      2.00000
     17     -19.7759      2.00000
     18     -19.7459      2.00000
     19     -19.6975      2.00000
     20     -19.6795      2.00000
     21     -19.6039      2.00000
     22     -19.6019      2.00000
     23     -19.5485      2.00000
     24     -19.5455      2.00000
     25     -19.5097      2.00000
     26     -19.5022      2.00000
     27     -19.4701      2.00000
     28     -19.4658      2.00000
     29     -14.4661      2.00000
     30     -14.4651      2.00000
     31     -14.4641      2.00000
     32     -14.4631      2.00000
     33      -9.8339      2.00000
     34      -9.8037      2.00000
     35      -9.7543      2.00000
     36      -9.7134      2.00000
     37      -9.6399      2.00000
     38      -9.6264      2.00000
     39      -9.5855      2.00000
     40      -9.5595      2.00000
     41      -9.3862      2.00000
     42      -9.3006      2.00000
     43      -9.2663      2.00000
     44      -9.2213      2.00000
     45      -8.7181      2.00000
     46      -8.7062      2.00000
     47      -8.5848      2.00000
     48      -8.5763      2.00000
     49      -8.4111      2.00000
     50      -8.3579      2.00000
     51      -8.3019      2.00000
     52      -8.2765      2.00000
     53      -8.2108      2.00000
     54      -8.1351      2.00000
     55      -8.1134      2.00000
     56      -7.9865      2.00000
     57      -7.5396      2.00000
     58      -7.5188      2.00000
     59      -7.4922      2.00000
     60      -7.4706      2.00000
     61      -7.3984      2.00000
     62      -7.3749      2.00000
     63      -7.3646      2.00000
     64      -7.3447      2.00000
     65      -7.0973      2.00000
     66      -7.0902      2.00000
     67      -7.0770      2.00000
     68      -7.0475      2.00000
     69      -6.7520      2.00000
     70      -6.6872      2.00000
     71      -6.6772      2.00000
     72      -6.6435      2.00000
     73      -6.5736      2.00000
     74      -6.5528      2.00000
     75      -6.4774      2.00000
     76      -6.4307      2.00000
     77      -6.3233      2.00000
     78      -6.3092      2.00000
     79      -6.2461      2.00000
     80      -6.2039      2.00000
     81      -5.9878      2.00000
     82      -5.9253      2.00000
     83      -5.8104      2.00000
     84      -5.7783      2.00000
     85      -5.6394      2.00000
     86      -5.6083      2.00000
     87      -5.5737      2.00000
     88      -5.5385      2.00000
     89      -5.5042      2.00000
     90      -5.4856      2.00000
     91      -5.4178      2.00000
     92      -5.3684      2.00000
     93      -5.2232      2.00000
     94      -5.1641      2.00000
     95      -5.1189      2.00000
     96      -5.1044      2.00000
     97      -4.8882      2.00000
     98      -4.8301      2.00000
     99      -4.7763      2.00000
    100      -4.7385      2.00000
    101      -4.6966      2.00000
    102      -4.6690      2.00000
    103      -4.6256      2.00000
    104      -4.6133      2.00000
    105      -4.5835      2.00000
    106      -4.5140      2.00000
    107      -4.4627      2.00000
    108      -4.4263      2.00000
    109      -4.2660      2.00000
    110      -4.2486      2.00000
    111      -4.2407      2.00000
    112      -4.2167      2.00000
    113      -4.1152      2.00000
    114      -4.0412      2.00000
    115      -4.0111      2.00000
    116      -3.8818      2.00000
    117      -3.3343      2.00000
    118      -3.1302      2.00000
    119      -2.9353      2.00000
    120      -2.8804      2.00000
    121      -2.8037      2.00000
    122      -2.7640      2.00000
    123      -2.6218      2.00000
    124      -2.5342      2.00000
    125      -2.4788      2.00000
    126      -2.4221      2.00000
    127      -2.3653      2.00000
    128      -2.3341      2.00000
    129      -2.2971      2.00000
    130      -2.2735      2.00000
    131      -2.2431      2.00000
    132      -2.2135      2.00000
    133      -2.1758      2.00000
    134      -2.1136      2.00000
    135      -2.0791      2.00000
    136      -2.0490      2.00000
    137      -2.0134      2.00000
    138      -1.9914      2.00000
    139      -1.9603      2.00000
    140      -1.9286      2.00000
    141      -1.8614      2.00000
    142      -1.8001      2.00000
    143      -1.7550      2.00000
    144      -1.7384      2.00000
    145      -1.4821      2.00000
    146      -1.4484      2.00000
    147      -1.3477      2.00000
    148      -1.2886      2.00000
    149      -1.2340      2.00000
    150      -1.1699      2.00000
    151      -1.1345      2.00000
    152      -1.1059      2.00000
    153      -0.9553      2.00082
    154      -0.8920      2.01201
    155      -0.8305      2.05788
    156      -0.7744      2.02629
    157       3.5968      0.00000
    158       3.6414      0.00000
    159       3.7019      0.00000
    160       3.7617      0.00000
    161       3.8256      0.00000
    162       3.8747      0.00000
    163       3.9070      0.00000
    164       3.9479      0.00000
    165       4.1302      0.00000
    166       4.2131      0.00000
    167       4.2614      0.00000
    168       4.3302      0.00000
    169       5.0678      0.00000
    170       5.4354      0.00000
    171       5.5032      0.00000
    172       5.7118      0.00000
    173       5.8472      0.00000
    174       5.9911      0.00000
    175       6.0471      0.00000
    176       6.1663      0.00000
    177       6.3455      0.00000
    178       6.3967      0.00000
    179       6.4608      0.00000
    180       6.6035      0.00000
    181       7.0561      0.00000
    182       7.1060      0.00000
    183       7.2679      0.00000
    184       7.3401      0.00000
    185       7.6651      0.00000
    186       7.7636      0.00000
    187       7.8526      0.00000
    188       7.9512      0.00000
    189       8.0364      0.00000
    190       8.0696      0.00000
    191       8.1404      0.00000
    192       8.2215      0.00000
    193       8.3413      0.00000
    194       8.3694      0.00000
    195       8.4285      0.00000
    196       8.4792      0.00000
    197       8.6128      0.00000
    198       8.6647      0.00000
    199       8.8276      0.00000
    200       8.9441      0.00000
    201       9.0519      0.00000
    202       9.1144      0.00000
    203       9.1683      0.00000
    204       9.2756      0.00000
    205       9.3043      0.00000
    206       9.4122      0.00000
    207       9.5105      0.00000
    208       9.5722      0.00000
    209       9.6619      0.00000
    210       9.7459      0.00000
    211       9.8147      0.00000
    212       9.8987      0.00000
    213       9.9864      0.00000
    214      10.0324      0.00000
    215      10.1084      0.00000
    216      10.1500      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.968 -15.843   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.843  19.381  -0.129  -0.047  -0.039   0.162   0.059   0.049
  0.101  -0.129  -9.512  -0.017  -0.070  11.626   0.022   0.094
  0.037  -0.047  -0.017  -9.410  -0.029   0.022  11.490   0.040
  0.031  -0.039  -0.070  -0.029  -9.407   0.094   0.040  11.485
 -0.127   0.162  11.626   0.022   0.094 -14.100  -0.029  -0.126
 -0.046   0.059   0.022  11.490   0.040  -0.029 -13.918  -0.054
 -0.039   0.049   0.094   0.040  11.485  -0.126  -0.054 -13.910
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.423  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.035
 -0.423  -0.367   2.465   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.562   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.556   0.000   5.126
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.133
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.128
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.128
 17        1.570   3.561   0.000   5.131
 18        1.570   3.561   0.000   5.131
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.581
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.264  39.663 249.871

    CHARGE:  cpu time    0.07: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.77: real time    3.77
    STRESS:  cpu time    7.53: real time    7.54
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.89114 -2965.28879 -3819.04338    -0.12699    -0.13085     0.24899
  Hartree  3196.43997  3661.00925  3275.03932    -0.10999    -0.08862     0.14745
  E(xc)   -1437.40010 -1435.00096 -1436.87666    -0.00002    -0.00009     0.00009
  Local   -3194.95754 -4499.83788 -3309.48078     0.23435     0.22110    -0.38567
  n-local  -948.36334  -979.41650  -965.26015    -0.00037    -0.00055     0.00294
  augment   313.69331   319.29004   317.86441    -0.00022    -0.00107    -0.00124
  Kinetic  5261.18232  5254.23895  5293.35273     0.00306    -0.00141    -0.01262
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89722     0.18784     0.78925    -0.00018    -0.00150    -0.00007
  in kB       1.88119     0.39385     1.65481    -0.00038    -0.00314    -0.00014
  external pressure =        1.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.101E+03 -.915E+02 -.114E+03   -.889E+02 0.131E+03 0.129E+03   -.119E+02 -.398E+02 -.145E+02   -.439E-03 -.216E-02 0.103E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   -.155E-03 -.959E-03 -.580E-03
   0.100E+03 0.912E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   -.759E-03 0.248E-02 0.112E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.465E-03 0.709E-03 -.127E-02
   0.835E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.746E+01 -.117E+02   -.658E-03 0.824E-03 0.931E-03
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   0.158E-03 0.292E-03 -.116E-02
   0.826E+02 0.996E+02 -.106E+03   -.122E+03 -.923E+02 0.118E+03   0.391E+02 -.736E+01 -.118E+02   0.569E-04 -.177E-02 0.132E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   0.111E-03 -.663E-03 -.101E-02
   -.765E+02 -.880E+02 0.125E+03   0.113E+03 0.758E+02 -.144E+03   -.364E+02 0.121E+02 0.194E+02   -.243E-03 -.145E-02 0.143E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.314E-03 -.345E-03 -.641E-03
   -.757E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.547E-03 0.493E-03 0.819E-03
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.333E-03 0.654E-04 -.105E-02
   -.642E+02 -.751E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.169E+02 -.327E+02 0.194E+02   -.677E-03 0.242E-02 0.810E-03
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   0.408E-03 0.734E-03 -.114E-02
   -.635E+02 0.747E+02 0.127E+03   0.465E+02 -.107E+03 -.147E+03   0.170E+02 0.326E+02 0.194E+02   0.312E-03 -.225E-02 0.112E-02
   0.641E+02 -.753E+02 0.128E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   -.374E-03 -.717E-03 -.568E-03
   -.818E+02 -.160E+03 -.386E+01   0.911E+02 0.183E+03 -.298E+02   -.930E+01 -.228E+02 0.336E+02   0.667E-03 -.213E-02 0.812E-03
   0.820E+02 0.160E+03 -.478E+01   -.913E+02 -.183E+03 -.288E+02   0.931E+01 0.228E+02 0.335E+02   0.185E-03 -.177E-03 -.203E-03
   -.820E+02 0.160E+03 -.482E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   -.104E-02 0.102E-02 0.145E-02
   0.820E+02 -.160E+03 -.482E+01   -.913E+02 0.183E+03 -.287E+02   0.931E+01 -.228E+02 0.335E+02   -.167E-03 0.478E-03 -.574E-03
   0.995E+01 -.161E+03 0.420E+01   -.198E+02 0.185E+03 0.296E+02   0.983E+01 -.245E+02 -.338E+02   0.117E-03 -.671E-03 0.457E-03
   -.973E+01 0.161E+03 0.511E+01   0.196E+02 -.185E+03 0.287E+02   -.982E+01 0.245E+02 -.338E+02   0.513E-03 -.226E-02 0.405E-03
   0.996E+01 0.161E+03 0.415E+01   -.198E+02 -.185E+03 0.297E+02   0.983E+01 0.245E+02 -.338E+02   -.300E-03 0.677E-03 -.248E-03
   -.997E+01 -.161E+03 0.415E+01   0.198E+02 0.185E+03 0.297E+02   -.984E+01 -.245E+02 -.338E+02   -.963E-03 0.134E-02 0.110E-02
   -.585E+02 0.812E+02 0.410E+02   0.629E+02 -.861E+02 -.449E+02   -.439E+01 0.493E+01 0.395E+01   0.164E-03 -.218E-04 0.565E-03
   0.588E+02 -.811E+02 0.410E+02   -.632E+02 0.861E+02 -.450E+02   0.439E+01 -.494E+01 0.395E+01   0.186E-03 -.192E-03 -.489E-03
   -.590E+02 -.810E+02 0.409E+02   0.634E+02 0.859E+02 -.449E+02   -.440E+01 -.494E+01 0.396E+01   -.454E-03 0.341E-03 0.656E-03
   0.588E+02 0.811E+02 0.410E+02   -.632E+02 -.861E+02 -.450E+02   0.439E+01 0.493E+01 0.395E+01   -.802E-04 -.149E-05 -.665E-03
   0.422E+02 0.390E+02 -.921E+02   -.452E+02 -.424E+02 0.985E+02   0.300E+01 0.343E+01 -.636E+01   -.657E-03 0.422E-03 0.729E-03
   -.425E+02 -.388E+02 -.921E+02   0.455E+02 0.422E+02 0.985E+02   -.300E+01 -.343E+01 -.637E+01   0.231E-03 -.853E-05 -.681E-03
   0.427E+02 -.387E+02 -.921E+02   -.457E+02 0.422E+02 0.985E+02   0.301E+01 -.343E+01 -.637E+01   0.300E-03 -.187E-03 0.778E-03
   -.425E+02 0.388E+02 -.921E+02   0.455E+02 -.422E+02 0.985E+02   -.300E+01 0.343E+01 -.637E+01   -.210E-03 -.920E-04 -.612E-03
   -.271E+02 0.110E+03 -.459E+01   0.274E+02 -.118E+03 0.443E+01   -.291E+00 0.776E+01 0.155E+00   0.246E-03 -.145E-02 0.307E-03
   0.271E+02 -.110E+03 -.461E+01   -.274E+02 0.118E+03 0.444E+01   0.291E+00 -.778E+01 0.157E+00   0.299E-03 -.139E-02 0.144E-03
   -.271E+02 -.110E+03 -.467E+01   0.274E+02 0.118E+03 0.452E+01   -.289E+00 -.777E+01 0.151E+00   -.460E-03 0.101E-02 0.223E-03
   0.271E+02 0.110E+03 -.467E+01   -.274E+02 -.118E+03 0.452E+01   0.290E+00 0.777E+01 0.151E+00   -.251E-03 0.935E-03 0.114E-03
   -.326E+02 0.361E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.315E+01 0.372E+01 0.292E+01   0.195E-03 0.382E-03 0.199E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.316E+01 -.372E+01 0.292E+01   0.665E-04 0.901E-04 -.104E-03
   -.327E+02 -.361E+02 0.225E+02   0.359E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   -.967E-04 -.329E-03 0.278E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.496E-04 -.741E-04 -.147E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.233E+02 0.504E+02   0.222E+01 0.247E+01 -.466E+01   -.182E-03 -.204E-03 0.282E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.466E+01   -.653E-05 -.217E-04 -.114E-03
   0.202E+02 -.207E+02 -.458E+02   -.224E+02 0.232E+02 0.504E+02   0.222E+01 -.247E+01 -.466E+01   0.194E-03 0.227E-03 0.224E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.466E+01   -.688E-05 0.683E-04 -.129E-03
   -.709E+01 0.547E+02 -.773E+00   0.740E+01 -.604E+02 0.677E+00   -.312E+00 0.569E+01 0.943E-01   0.115E-03 -.445E-03 -.187E-03
   0.709E+01 -.548E+02 -.768E+00   -.740E+01 0.605E+02 0.672E+00   0.312E+00 -.569E+01 0.945E-01   0.502E-04 -.450E-03 -.283E-03
   -.709E+01 -.548E+02 -.746E+00   0.740E+01 0.604E+02 0.648E+00   -.312E+00 -.569E+01 0.945E-01   -.145E-03 0.232E-03 -.528E-04
   0.709E+01 0.548E+02 -.746E+00   -.740E+01 -.605E+02 0.649E+00   0.312E+00 0.569E+01 0.945E-01   -.654E-04 0.220E-03 -.107E-03
   -.117E+02 -.278E+02 0.234E+02   0.123E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   -.135E-03 -.248E-03 0.186E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.337E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   -.812E-04 -.159E-03 -.349E-04
   -.117E+02 0.279E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.191E-03 0.508E-03 0.232E-03
   0.117E+02 -.278E+02 0.234E+02   -.123E+02 0.337E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.177E-04 0.332E-03 -.627E-04
   0.360E+01 0.243E+02 0.305E+02   -.288E+01 -.290E+02 -.352E+02   -.728E+00 0.464E+01 0.479E+01   -.112E-03 -.273E-03 0.306E-04
   -.360E+01 -.244E+02 0.305E+02   0.288E+01 0.290E+02 -.352E+02   0.728E+00 -.464E+01 0.479E+01   -.352E-04 -.114E-03 -.173E-03
   0.360E+01 -.243E+02 0.304E+02   -.287E+01 0.289E+02 -.352E+02   -.728E+00 -.464E+01 0.479E+01   0.233E-03 0.517E-03 -.136E-03
   -.360E+01 0.244E+02 0.305E+02   0.288E+01 -.290E+02 -.352E+02   0.728E+00 0.464E+01 0.479E+01   0.153E-04 0.103E-03 -.249E-03
   -.389E+02 0.794E+00 -.191E+02   0.436E+02 -.178E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   -.144E-03 -.218E-03 -.468E-04
   0.389E+02 -.821E+00 -.191E+02   -.436E+02 0.181E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   -.516E-04 -.360E-03 -.398E-04
   -.389E+02 -.785E+00 -.191E+02   0.436E+02 0.178E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.126E-03 0.287E-03 -.126E-03
   0.389E+02 0.824E+00 -.191E+02   -.436E+02 -.182E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.326E-04 0.423E-03 -.152E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   0.992E-04 -.161E-03 -.507E-04
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.427E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   0.628E-05 -.265E-03 0.156E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.132E-04 0.275E-03 0.274E-04
   -.220E+02 -.366E+02 -.286E+02   0.228E+02 0.427E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.134E-03 0.521E-03 0.300E-03
   0.157E+02 0.323E+02 -.305E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   0.397E-05 -.157E-03 -.175E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.376E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.951E-04 -.316E-03 -.100E-04
   0.157E+02 -.323E+02 -.306E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.347E-04 0.131E-03 -.115E-03
   -.157E+02 0.323E+02 -.306E+02   0.152E+02 -.376E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.234E-03 0.469E-03 -.118E-03
   -.511E+02 0.306E+00 0.463E+02   0.561E+02 0.159E+00 -.493E+02   -.495E+01 -.468E+00 0.294E+01   -.480E-03 -.129E-02 0.876E-04
   0.511E+02 -.389E+00 0.463E+02   -.560E+02 -.690E-01 -.493E+02   0.495E+01 0.464E+00 0.294E+01   -.340E-03 -.103E-02 -.252E-03
   -.511E+02 -.202E+00 0.464E+02   0.561E+02 -.271E+00 -.493E+02   -.495E+01 0.479E+00 0.293E+01   0.829E-03 0.183E-02 -.944E-05
   0.511E+02 0.440E+00 0.464E+02   -.561E+02 0.158E-01 -.493E+02   0.495E+01 -.461E+00 0.293E+01   0.233E-03 0.140E-02 -.629E-03
   0.140E+03 0.201E+02 0.404E+01   -.168E+03 -.250E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   0.148E-03 -.124E-02 -.394E-03
   -.140E+03 -.201E+02 0.404E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.112E-03 -.141E-02 -.101E-03
   0.140E+03 -.200E+02 0.404E+01   -.168E+03 0.250E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.320E-03 0.134E-02 -.610E-04
   -.140E+03 0.203E+02 0.404E+01   0.168E+03 -.252E+02 -.196E+02   -.275E+02 0.498E+01 0.156E+02   0.519E-03 0.180E-02 0.122E-03
   -.310E+02 0.345E+01 -.115E+01   0.303E+02 -.352E+01 0.103E+01   0.643E+00 0.189E+00 0.112E+00   0.106E-02 -.158E-01 0.202E-02
   0.310E+02 -.560E+01 -.112E+01   -.304E+02 0.575E+01 0.990E+00   -.644E+00 -.152E+00 0.127E+00   -.286E-03 -.206E-02 -.456E-04
   -.310E+02 -.540E+01 -.113E+01   0.304E+02 0.551E+01 0.990E+00   0.625E+00 -.127E+00 0.127E+00   -.314E-02 0.554E-02 0.316E-02
   0.310E+02 0.558E+01 -.111E+01   -.304E+02 -.573E+01 0.990E+00   -.642E+00 0.146E+00 0.115E+00   -.324E-03 0.166E-02 -.217E-02
 -----------------------------------------------------------------------------------------------
   0.585E-01 -.212E+00 -.870E+02   -.295E-12 -.398E-12 0.249E-13   -.523E-01 0.260E+00 0.868E+02   -.598E-02 -.130E-01 0.646E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.009494     -0.001250      0.003715
      5.85174      4.41008      7.77832         0.008258     -0.001547      0.003474
      7.23227      0.58482      2.05292        -0.015666      0.009098      0.002372
      1.49040      7.06570      7.77832         0.008385      0.000459      0.002289
      1.17849      1.78907      2.03720         0.001270      0.007899      0.001187
      7.54419      5.86146      7.76259         0.002008     -0.006882      0.002784
      5.53982      2.03619      2.03720        -0.004840     -0.019470      0.009506
      3.18285      5.61433      7.76259         0.002116      0.005848      0.002223
      3.88750      5.58035      0.47905        -0.003206     -0.011152      0.007582
      4.83517      2.07017      6.20445         0.001151     -0.001890     -0.000573
      8.24884      5.89543      0.47905         0.001784      0.001037     -0.002248
      0.47384      1.75509      6.20445         0.001799      0.000724     -0.001673
      2.19921      7.04183      0.44383        -0.004458      0.009048     -0.002943
      6.52346      0.60869      6.16923        -0.002955     -0.000085     -0.000854
      6.56055      4.43396      0.44383         0.002057     -0.002285      0.001600
      2.16213      3.21657      6.16923        -0.003070     -0.000948     -0.001083
      4.95944      4.93485      3.06032         0.000794     -0.015706     -0.008259
      3.76324      2.71567      8.78572        -0.000480      0.004830      0.000187
      0.59810      6.54093      3.06032         0.001311      0.004999     -0.005343
      8.12457      1.10959      8.78572        -0.001834     -0.004869     -0.005821
      4.40000      4.87738      5.22096        -0.002168     -0.006611      0.008894
      4.32268      2.77314     10.94636        -0.000881     -0.006062     -0.003031
      0.03866      6.59841      5.22096        -0.000045      0.005980      0.003292
      8.68401      1.05212     10.94636        -0.000439     -0.005890      0.002446
      2.37244      2.12406      1.73943         0.005838     -0.022885     -0.012760
      6.35023      5.52646      7.46483        -0.014698      0.016112     -0.013851
      6.73378      1.70120      1.73943         0.032967      0.004894     -0.015800
      1.98889      5.94933      7.46483        -0.014614     -0.016857     -0.014025
      2.81168      6.04831      0.95156         0.011836     -0.020259      0.010329
      5.91099      1.60222      6.67695         0.005338      0.006969      0.013141
      7.17302      5.42748      0.95156        -0.013705      0.000653      0.014096
      1.54966      2.22304      6.67695         0.005324     -0.007722      0.013132
      4.70718      4.30298      4.13649         0.001951      0.021043     -0.004701
      4.01549      3.34754      9.86189        -0.001744     -0.009525     -0.003721
      0.34584      7.17281      4.13649        -0.000713     -0.015933      0.004946
      8.37683      0.47772      9.86189         0.000650      0.013381      0.004766
      2.98832      1.39735      1.17067        -0.002054      0.000049      0.000785
      5.73435      6.25318      6.89606         0.000946     -0.002793      0.001096
      7.34966      2.42791      1.17067        -0.001777     -0.002205      0.001093
      1.37301      5.22261      6.89606         0.000996      0.001780      0.001089
      2.37727      5.57205      1.85315        -0.000042      0.000923     -0.000374
      6.34540      2.07847      7.57855        -0.000223     -0.001576     -0.000500
      6.73861      5.90374      1.85315        -0.000595     -0.002852     -0.000803
      1.98406      1.74679      7.57855        -0.000400      0.000541     -0.000519
      4.76269      3.19589      4.11436        -0.000555     -0.000286      0.000308
      3.95998      4.45464      9.83976         0.000551     -0.001978      0.000457
      0.40136      0.62937      4.11436        -0.000201     -0.001215     -0.000974
      8.32132      7.02115      9.83976         0.000251      0.000583     -0.000997
      0.71609      4.85159      3.46300        -0.000641      0.002318      0.001172
      8.00658      2.79893      9.18840         0.000894     -0.002533      0.001339
      5.07743      6.62420      3.46300        -0.001077     -0.006258      0.000015
      3.64524      1.02633      9.18840         0.000706      0.000388      0.001370
      0.74117      3.15247      3.13074        -0.003154      0.007790      0.008527
      7.98150      4.49805      8.85614         0.002884     -0.008080      0.008001
      5.10251      0.67279      3.13074        -0.004108     -0.011851      0.011240
      3.62016      6.97773      8.85614         0.002870      0.007174      0.007991
      1.38574      3.72703      4.60455        -0.002590      0.002351     -0.006772
      7.33694      3.92350     10.32994         0.002233     -0.002130     -0.005428
      5.74708      0.09823      4.60455        -0.002769     -0.003149     -0.006685
      2.97560      7.55229     10.32994         0.002036      0.001084     -0.005389
      7.95018      4.68042      4.99747         0.003359     -0.004180     -0.001770
      0.77249      2.97011     10.72287        -0.003880      0.003552     -0.001663
      3.58884      6.79537      4.99747         0.003797      0.002731     -0.001886
      5.13383      0.85515     10.72287        -0.003551     -0.005741     -0.002436
      8.13240      3.03149      5.17369        -0.000525      0.006398     -0.003705
      0.59027      4.61903     10.89909         0.000620     -0.006739     -0.003505
      3.77106      0.79377      5.17369        -0.000573     -0.007279     -0.003734
      4.95161      6.85675     10.89909        -0.000538      0.004156     -0.002220
      0.63090      3.88174      3.88237         0.009520     -0.005948     -0.001468
      8.09177      3.76879      9.60776        -0.008778      0.004390     -0.002253
      4.99224      7.59405      3.88237         0.009340      0.007588     -0.002426
      3.73043      0.05648      9.60776        -0.009004     -0.004662     -0.001764
      8.04581      3.79255      4.47702        -0.010554     -0.005153      0.003022
      0.67686      3.85797     10.20242         0.010663      0.003502      0.003528
      3.68447      0.03271      4.47702        -0.010376      0.004649      0.003550
      5.03820      7.61781     10.20242         0.011165     -0.003215      0.002595
      4.72373      3.81283      1.26521         0.001111      0.097677     -0.004711
      3.99894      3.83020      6.99060        -0.000005      0.000753     -0.004495
      0.36239      0.00493      1.26521         0.004809     -0.005659     -0.004329
      8.36028      7.64559      6.99060        -0.000610     -0.000042     -0.001644
 -----------------------------------------------------------------------------------
    total drift:                                0.000164      0.035205     -0.160254


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62155095 eV

  energy  without entropy=     -482.63881289  energy(sigma->0) =     -482.62730493

 d Force =-0.1124392E-04[-0.147E-02, 0.144E-02]  d Energy =-0.9348294E-05-0.190E-05
 d Force = 0.8540512E-01[ 0.528E-01, 0.118E+00]  d Ewald  = 0.8540499E-01 0.134E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  65/ 66
  Displacement:        2/  2
  Total:             130/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.92: real time    0.92
     LOOP+:  cpu time   47.66: real time   48.91


----------------------------------------- Iteration  132(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    5.11: real time    5.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.22: real time    5.22

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.5476645E-04  (-0.5708638E-01)
 number of electron     312.0020541 magnetization 
 augmentation part       51.5868259 magnetization 

 Broyden mixing:
  rms(total) = 0.58605E-02    rms(broyden)= 0.57633E-02
  rms(prec ) = 0.70443E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10527075
  -Hartree energ DENC   =    -10132.52422048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33476914
  PAW double counting   =     28141.91590829   -28903.05705433
  entropy T*S    EENTRO =         0.01725649
  eigenvalues    EBANDS =     -2544.59208365
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62149681 eV

  energy without entropy =     -482.63875331  energy(sigma->0) =     -482.62724898


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  132(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.42: real time    5.42
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.51: real time    5.52

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.9450748E-04  (-0.1222152E-03)
 number of electron     312.0020541 magnetization 
 augmentation part       51.5867728 magnetization 

 Broyden mixing:
  rms(total) = 0.35178E-02    rms(broyden)= 0.35108E-02
  rms(prec ) = 0.43583E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8353
  1.8353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10527075
  -Hartree energ DENC   =    -10132.52208096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33462795
  PAW double counting   =     28141.85972741   -28903.00214196
  entropy T*S    EENTRO =         0.01725189
  eigenvalues    EBANDS =     -2544.59290337
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62159132 eV

  energy without entropy =     -482.63884321  energy(sigma->0) =     -482.62734195


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  132(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.28: real time    6.28
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.36: real time    6.37

 eigenvalue-minimisations  :  5496
 total energy-change (2. order) : 0.2907185E-04  (-0.7456475E-05)
 number of electron     312.0020541 magnetization 
 augmentation part       51.5868266 magnetization 

 Broyden mixing:
  rms(total) = 0.12992E-02    rms(broyden)= 0.12979E-02
  rms(prec ) = 0.17872E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5434
  0.8426  2.2442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10527075
  -Hartree energ DENC   =    -10132.52082858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33457894
  PAW double counting   =     28141.78561135   -28902.92459246
  entropy T*S    EENTRO =         0.01724876
  eigenvalues    EBANDS =     -2544.59750798
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62156225 eV

  energy without entropy =     -482.63881101  energy(sigma->0) =     -482.62731184


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  132(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.65: real time    5.65
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.72: real time    5.74

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) : 0.1956502E-05  (-0.3916227E-05)
 number of electron     312.0020541 magnetization 
 augmentation part       51.5868033 magnetization 

 Broyden mixing:
  rms(total) = 0.93777E-03    rms(broyden)= 0.93752E-03
  rms(prec ) = 0.12735E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4670
  2.2105  1.0952  1.0952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10527075
  -Hartree energ DENC   =    -10132.52330882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33469068
  PAW double counting   =     28141.76525034   -28902.90478572
  entropy T*S    EENTRO =         0.01724821
  eigenvalues    EBANDS =     -2544.59458269
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62156029 eV

  energy without entropy =     -482.63880850  energy(sigma->0) =     -482.62730969


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  132(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.58: real time    5.58
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.65: real time    5.67

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) : 0.2720224E-05  (-0.6211656E-06)
 number of electron     312.0020541 magnetization 
 augmentation part       51.5868060 magnetization 

 Broyden mixing:
  rms(total) = 0.30734E-03    rms(broyden)= 0.30694E-03
  rms(prec ) = 0.60407E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4722
  2.4881  1.2948  1.0531  1.0531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10527075
  -Hartree energ DENC   =    -10132.52235683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33464613
  PAW double counting   =     28141.77326589   -28902.91251567
  entropy T*S    EENTRO =         0.01724892
  eigenvalues    EBANDS =     -2544.59577374
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62155757 eV

  energy without entropy =     -482.63880649  energy(sigma->0) =     -482.62730721


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  132(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.21: real time    6.22
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.24: real time    6.26

 eigenvalue-minimisations  :  5304
 total energy-change (2. order) : 0.9840151E-06  (-0.1275749E-06)
 number of electron     312.0020541 magnetization 
 augmentation part       51.5868060 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.10527075
  -Hartree energ DENC   =    -10132.52284426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33467266
  PAW double counting   =     28141.77553845   -28902.91488443
  entropy T*S    EENTRO =         0.01724839
  eigenvalues    EBANDS =     -2544.59521512
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62155659 eV

  energy without entropy =     -482.63880498  energy(sigma->0) =     -482.62730605


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8753
   2-  1s   -505.8684
   3-  1s   -505.8730
   4-  1s   -505.8683
   5-  1s   -506.0302
   6-  1s   -506.0262
   7-  1s   -506.0338
   8-  1s   -506.0258
   9-  1s   -506.0256
  10-  1s   -506.0332
  11-  1s   -506.0289
  12-  1s   -506.0325
  13-  1s   -506.1433
  14-  1s   -506.1481
  15-  1s   -506.1412
  16-  1s   -506.1475
  17-  1s   -505.9898
  18-  1s   -505.9653
  19-  1s   -505.9753
  20-  1s   -505.9729
  21-  1s   -505.9255
  22-  1s   -505.8999
  23-  1s   -505.9177
  24-  1s   -505.9151
  25-  1s   -267.2614
  26-  1s   -267.2568
  27-  1s   -267.2618
  28-  1s   -267.2565
  29-  1s   -267.3698
  30-  1s   -267.3749
  31-  1s   -267.3705
  32-  1s   -267.3742
  33-  1s   -267.2867
  34-  1s   -267.2634
  35-  1s   -267.2764
  36-  1s   -267.2739
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3168
  70-  1s   -378.3117
  71-  1s   -378.3196
  72-  1s   -378.3103
  73-  1s   -376.6170
  74-  1s   -376.6110
  75-  1s   -376.6183
  76-  1s   -376.6090
  77-  1s  -9518.5430  2s  -1151.9870  2p   -997.6373  3s   -123.5715  3p    -77.7689
     
  78-  1s  -9518.5434  2s  -1151.9875  2p   -997.6378  3s   -123.5718  3p    -77.7692
     
  79-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5718  3p    -77.7692
     
  80-  1s  -9518.5433  2s  -1151.9874  2p   -997.6376  3s   -123.5717  3p    -77.7691
     

 E-fermi :  -0.6833     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0688      2.00000
      2     -22.0246      2.00000
      3     -21.9418      2.00000
      4     -21.9366      2.00000
      5     -21.8710      2.00000
      6     -21.8669      2.00000
      7     -21.8388      2.00000
      8     -21.8204      2.00000
      9     -21.8086      2.00000
     10     -21.7927      2.00000
     11     -21.7852      2.00000
     12     -21.7667      2.00000
     13     -20.0430      2.00000
     14     -20.0347      2.00000
     15     -20.0331      2.00000
     16     -20.0278      2.00000
     17     -19.8449      2.00000
     18     -19.7936      2.00000
     19     -19.6578      2.00000
     20     -19.6513      2.00000
     21     -19.6002      2.00000
     22     -19.5823      2.00000
     23     -19.5597      2.00000
     24     -19.5397      2.00000
     25     -19.5184      2.00000
     26     -19.4712      2.00000
     27     -19.4680      2.00000
     28     -19.4651      2.00000
     29     -14.4722      2.00000
     30     -14.4655      2.00000
     31     -14.4644      2.00000
     32     -14.4578      2.00000
     33      -9.9370      2.00000
     34      -9.8825      2.00000
     35      -9.8633      2.00000
     36      -9.8050      2.00000
     37      -9.7424      2.00000
     38      -9.6712      2.00000
     39      -9.5974      2.00000
     40      -9.5902      2.00000
     41      -9.2706      2.00000
     42      -9.1534      2.00000
     43      -9.1305      2.00000
     44      -9.0394      2.00000
     45      -8.6022      2.00000
     46      -8.5942      2.00000
     47      -8.5917      2.00000
     48      -8.5693      2.00000
     49      -8.5228      2.00000
     50      -8.5211      2.00000
     51      -8.2622      2.00000
     52      -8.2457      2.00000
     53      -8.2315      2.00000
     54      -8.2240      2.00000
     55      -7.8152      2.00000
     56      -7.6450      2.00000
     57      -7.6268      2.00000
     58      -7.6083      2.00000
     59      -7.5378      2.00000
     60      -7.4437      2.00000
     61      -7.4296      2.00000
     62      -7.4202      2.00000
     63      -7.3537      2.00000
     64      -7.3330      2.00000
     65      -7.1531      2.00000
     66      -7.1366      2.00000
     67      -7.1294      2.00000
     68      -7.0484      2.00000
     69      -6.8053      2.00000
     70      -6.7697      2.00000
     71      -6.7386      2.00000
     72      -6.7287      2.00000
     73      -6.6516      2.00000
     74      -6.5504      2.00000
     75      -6.4865      2.00000
     76      -6.3982      2.00000
     77      -6.2667      2.00000
     78      -6.2081      2.00000
     79      -6.1109      2.00000
     80      -6.0836      2.00000
     81      -6.0537      2.00000
     82      -5.9078      2.00000
     83      -5.7575      2.00000
     84      -5.7154      2.00000
     85      -5.6802      2.00000
     86      -5.5971      2.00000
     87      -5.5751      2.00000
     88      -5.5539      2.00000
     89      -5.4960      2.00000
     90      -5.4489      2.00000
     91      -5.4184      2.00000
     92      -5.4035      2.00000
     93      -5.3025      2.00000
     94      -5.2334      2.00000
     95      -5.1427      2.00000
     96      -5.0654      2.00000
     97      -4.9865      2.00000
     98      -4.9596      2.00000
     99      -4.8248      2.00000
    100      -4.7696      2.00000
    101      -4.7548      2.00000
    102      -4.6334      2.00000
    103      -4.5850      2.00000
    104      -4.5692      2.00000
    105      -4.5183      2.00000
    106      -4.4817      2.00000
    107      -4.4394      2.00000
    108      -4.4191      2.00000
    109      -4.2607      2.00000
    110      -4.2432      2.00000
    111      -4.2041      2.00000
    112      -4.1356      2.00000
    113      -4.0995      2.00000
    114      -3.8964      2.00000
    115      -3.7725      2.00000
    116      -3.7675      2.00000
    117      -3.7467      2.00000
    118      -3.3500      2.00000
    119      -2.9825      2.00000
    120      -2.8446      2.00000
    121      -2.8107      2.00000
    122      -2.7218      2.00000
    123      -2.6719      2.00000
    124      -2.6624      2.00000
    125      -2.5902      2.00000
    126      -2.5050      2.00000
    127      -2.4754      2.00000
    128      -2.4426      2.00000
    129      -2.3606      2.00000
    130      -2.3126      2.00000
    131      -2.2924      2.00000
    132      -2.2898      2.00000
    133      -2.2038      2.00000
    134      -2.1689      2.00000
    135      -2.1085      2.00000
    136      -2.0876      2.00000
    137      -2.0763      2.00000
    138      -2.0563      2.00000
    139      -1.8724      2.00000
    140      -1.8638      2.00000
    141      -1.8270      2.00000
    142      -1.6536      2.00000
    143      -1.6413      2.00000
    144      -1.6305      2.00000
    145      -1.3526      2.00000
    146      -1.3064      2.00000
    147      -1.3053      2.00000
    148      -1.2423      2.00000
    149      -1.2417      2.00000
    150      -1.2146      2.00000
    151      -1.1646      2.00000
    152      -1.0578      2.00000
    153      -1.0273      2.00001
    154      -0.8155      2.06835
    155      -0.7470      1.87156
    156      -0.6972      1.23233
    157       3.5936      0.00000
    158       3.6324      0.00000
    159       3.6911      0.00000
    160       3.7623      0.00000
    161       3.7819      0.00000
    162       3.8889      0.00000
    163       4.0252      0.00000
    164       4.0740      0.00000
    165       4.1109      0.00000
    166       4.1269      0.00000
    167       4.2110      0.00000
    168       4.3914      0.00000
    169       4.6193      0.00000
    170       5.1043      0.00000
    171       5.7015      0.00000
    172       5.8615      0.00000
    173       6.0741      0.00000
    174       6.1390      0.00000
    175       6.3195      0.00000
    176       6.3983      0.00000
    177       6.5797      0.00000
    178       6.5966      0.00000
    179       6.7145      0.00000
    180       6.7668      0.00000
    181       6.8681      0.00000
    182       7.1124      0.00000
    183       7.1319      0.00000
    184       7.4112      0.00000
    185       7.4689      0.00000
    186       7.6087      0.00000
    187       7.7295      0.00000
    188       7.7431      0.00000
    189       7.8676      0.00000
    190       7.9213      0.00000
    191       8.0122      0.00000
    192       8.2312      0.00000
    193       8.2323      0.00000
    194       8.2652      0.00000
    195       8.3176      0.00000
    196       8.4375      0.00000
    197       8.5592      0.00000
    198       8.7079      0.00000
    199       8.7353      0.00000
    200       8.7646      0.00000
    201       8.9241      0.00000
    202       9.0867      0.00000
    203       9.2601      0.00000
    204       9.2761      0.00000
    205       9.2804      0.00000
    206       9.3795      0.00000
    207       9.4436      0.00000
    208       9.5953      0.00000
    209       9.7438      0.00000
    210       9.7466      0.00000
    211       9.7596      0.00000
    212       9.9045      0.00000
    213       9.9972      0.00000
    214      10.1726      0.00000
    215      10.1799      0.00000
    216      10.1919      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0425      2.00000
      2     -22.0033      2.00000
      3     -21.9820      2.00000
      4     -21.9586      2.00000
      5     -21.8587      2.00000
      6     -21.8531      2.00000
      7     -21.8385      2.00000
      8     -21.8282      2.00000
      9     -21.8081      2.00000
     10     -21.8014      2.00000
     11     -21.7820      2.00000
     12     -21.7710      2.00000
     13     -20.0407      2.00000
     14     -20.0361      2.00000
     15     -20.0319      2.00000
     16     -20.0291      2.00000
     17     -19.8028      2.00000
     18     -19.7587      2.00000
     19     -19.7118      2.00000
     20     -19.6890      2.00000
     21     -19.5792      2.00000
     22     -19.5622      2.00000
     23     -19.5524      2.00000
     24     -19.5393      2.00000
     25     -19.5160      2.00000
     26     -19.4913      2.00000
     27     -19.4744      2.00000
     28     -19.4713      2.00000
     29     -14.4703      2.00000
     30     -14.4661      2.00000
     31     -14.4636      2.00000
     32     -14.4595      2.00000
     33      -9.9208      2.00000
     34      -9.8906      2.00000
     35      -9.8379      2.00000
     36      -9.8093      2.00000
     37      -9.7198      2.00000
     38      -9.6571      2.00000
     39      -9.6433      2.00000
     40      -9.6170      2.00000
     41      -9.2398      2.00000
     42      -9.1821      2.00000
     43      -9.0578      2.00000
     44      -9.0248      2.00000
     45      -8.6130      2.00000
     46      -8.6039      2.00000
     47      -8.5880      2.00000
     48      -8.5764      2.00000
     49      -8.4765      2.00000
     50      -8.4173      2.00000
     51      -8.3006      2.00000
     52      -8.2573      2.00000
     53      -8.2423      2.00000
     54      -8.1916      2.00000
     55      -8.1118      2.00000
     56      -7.9643      2.00000
     57      -7.5909      2.00000
     58      -7.5271      2.00000
     59      -7.4507      2.00000
     60      -7.4201      2.00000
     61      -7.4175      2.00000
     62      -7.3929      2.00000
     63      -7.3867      2.00000
     64      -7.3525      2.00000
     65      -7.1437      2.00000
     66      -7.1290      2.00000
     67      -7.0792      2.00000
     68      -7.0581      2.00000
     69      -6.7829      2.00000
     70      -6.7305      2.00000
     71      -6.6819      2.00000
     72      -6.6351      2.00000
     73      -6.5891      2.00000
     74      -6.5643      2.00000
     75      -6.4230      2.00000
     76      -6.3950      2.00000
     77      -6.3086      2.00000
     78      -6.2468      2.00000
     79      -6.2131      2.00000
     80      -6.1391      2.00000
     81      -5.9828      2.00000
     82      -5.8490      2.00000
     83      -5.8424      2.00000
     84      -5.7258      2.00000
     85      -5.6898      2.00000
     86      -5.6157      2.00000
     87      -5.5815      2.00000
     88      -5.5562      2.00000
     89      -5.5088      2.00000
     90      -5.4915      2.00000
     91      -5.4294      2.00000
     92      -5.4181      2.00000
     93      -5.1939      2.00000
     94      -5.1626      2.00000
     95      -5.1480      2.00000
     96      -5.0740      2.00000
     97      -4.8650      2.00000
     98      -4.8112      2.00000
     99      -4.7862      2.00000
    100      -4.6901      2.00000
    101      -4.6796      2.00000
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    103      -4.6241      2.00000
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    105      -4.5645      2.00000
    106      -4.5116      2.00000
    107      -4.4947      2.00000
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    109      -4.2508      2.00000
    110      -4.2288      2.00000
    111      -4.1593      2.00000
    112      -4.1441      2.00000
    113      -4.1040      2.00000
    114      -4.0450      2.00000
    115      -4.0240      2.00000
    116      -3.9787      2.00000
    117      -3.6307      2.00000
    118      -3.2890      2.00000
    119      -3.2717      2.00000
    120      -3.1074      2.00000
    121      -2.6451      2.00000
    122      -2.6411      2.00000
    123      -2.5908      2.00000
    124      -2.5399      2.00000
    125      -2.4786      2.00000
    126      -2.4313      2.00000
    127      -2.3977      2.00000
    128      -2.3951      2.00000
    129      -2.3098      2.00000
    130      -2.2700      2.00000
    131      -2.2437      2.00000
    132      -2.2000      2.00000
    133      -2.1939      2.00000
    134      -2.1635      2.00000
    135      -2.1471      2.00000
    136      -2.1190      2.00000
    137      -2.0767      2.00000
    138      -2.0143      2.00000
    139      -1.9772      2.00000
    140      -1.8600      2.00000
    141      -1.8561      2.00000
    142      -1.7256      2.00000
    143      -1.6651      2.00000
    144      -1.6602      2.00000
    145      -1.3648      2.00000
    146      -1.2933      2.00000
    147      -1.2859      2.00000
    148      -1.2706      2.00000
    149      -1.1880      2.00000
    150      -1.1803      2.00000
    151      -1.0923      2.00000
    152      -1.0401      2.00001
    153      -0.9920      2.00011
    154      -0.9054      2.00736
    155      -0.8504      2.03967
    156      -0.8218      2.06464
    157       3.6029      0.00000
    158       3.6731      0.00000
    159       3.7489      0.00000
    160       3.8158      0.00000
    161       3.8473      0.00000
    162       3.8715      0.00000
    163       3.9517      0.00000
    164       3.9867      0.00000
    165       4.0909      0.00000
    166       4.1521      0.00000
    167       4.2195      0.00000
    168       4.3331      0.00000
    169       4.8233      0.00000
    170       5.2867      0.00000
    171       5.2946      0.00000
    172       5.6502      0.00000
    173       6.0305      0.00000
    174       6.0918      0.00000
    175       6.2617      0.00000
    176       6.3012      0.00000
    177       6.5858      0.00000
    178       6.6042      0.00000
    179       6.7469      0.00000
    180       6.8538      0.00000
    181       6.9321      0.00000
    182       7.0512      0.00000
    183       7.1390      0.00000
    184       7.2965      0.00000
    185       7.4423      0.00000
    186       7.5843      0.00000
    187       7.6269      0.00000
    188       7.8728      0.00000
    189       7.9650      0.00000
    190       7.9951      0.00000
    191       8.1630      0.00000
    192       8.1968      0.00000
    193       8.3446      0.00000
    194       8.4215      0.00000
    195       8.4659      0.00000
    196       8.5287      0.00000
    197       8.6285      0.00000
    198       8.7012      0.00000
    199       8.7925      0.00000
    200       8.9026      0.00000
    201       9.0021      0.00000
    202       9.1242      0.00000
    203       9.1609      0.00000
    204       9.2241      0.00000
    205       9.2470      0.00000
    206       9.2975      0.00000
    207       9.3233      0.00000
    208       9.5393      0.00000
    209       9.6528      0.00000
    210       9.7176      0.00000
    211       9.9630      0.00000
    212      10.0200      0.00000
    213      10.0672      0.00000
    214      10.0986      0.00000
    215      10.1429      0.00000
    216      10.1592      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0380      2.00000
      2     -22.0097      2.00000
      3     -21.9328      2.00000
      4     -21.9275      2.00000
      5     -21.9038      2.00000
      6     -21.8933      2.00000
      7     -21.8295      2.00000
      8     -21.8252      2.00000
      9     -21.8095      2.00000
     10     -21.7990      2.00000
     11     -21.7900      2.00000
     12     -21.7733      2.00000
     13     -20.0387      2.00000
     14     -20.0349      2.00000
     15     -20.0309      2.00000
     16     -20.0282      2.00000
     17     -19.8122      2.00000
     18     -19.7757      2.00000
     19     -19.6570      2.00000
     20     -19.6451      2.00000
     21     -19.6368      2.00000
     22     -19.6320      2.00000
     23     -19.5380      2.00000
     24     -19.5269      2.00000
     25     -19.5018      2.00000
     26     -19.4808      2.00000
     27     -19.4737      2.00000
     28     -19.4702      2.00000
     29     -14.4702      2.00000
     30     -14.4660      2.00000
     31     -14.4636      2.00000
     32     -14.4594      2.00000
     33      -9.8443      2.00000
     34      -9.7947      2.00000
     35      -9.7738      2.00000
     36      -9.7040      2.00000
     37      -9.6750      2.00000
     38      -9.6377      2.00000
     39      -9.5747      2.00000
     40      -9.5256      2.00000
     41      -9.4224      2.00000
     42      -9.2931      2.00000
     43      -9.2462      2.00000
     44      -9.2044      2.00000
     45      -8.7079      2.00000
     46      -8.6961      2.00000
     47      -8.5791      2.00000
     48      -8.5738      2.00000
     49      -8.4446      2.00000
     50      -8.4280      2.00000
     51      -8.2640      2.00000
     52      -8.2583      2.00000
     53      -8.2122      2.00000
     54      -8.1836      2.00000
     55      -8.0536      2.00000
     56      -7.9385      2.00000
     57      -7.5535      2.00000
     58      -7.5185      2.00000
     59      -7.4886      2.00000
     60      -7.4623      2.00000
     61      -7.4227      2.00000
     62      -7.3774      2.00000
     63      -7.3607      2.00000
     64      -7.3393      2.00000
     65      -7.1040      2.00000
     66      -7.0983      2.00000
     67      -7.0726      2.00000
     68      -7.0378      2.00000
     69      -6.7316      2.00000
     70      -6.6751      2.00000
     71      -6.6691      2.00000
     72      -6.6221      2.00000
     73      -6.5929      2.00000
     74      -6.5823      2.00000
     75      -6.4909      2.00000
     76      -6.4870      2.00000
     77      -6.3059      2.00000
     78      -6.3010      2.00000
     79      -6.2254      2.00000
     80      -6.2193      2.00000
     81      -6.0025      2.00000
     82      -5.9190      2.00000
     83      -5.7798      2.00000
     84      -5.7511      2.00000
     85      -5.6533      2.00000
     86      -5.5925      2.00000
     87      -5.5795      2.00000
     88      -5.5462      2.00000
     89      -5.5117      2.00000
     90      -5.4613      2.00000
     91      -5.4114      2.00000
     92      -5.3746      2.00000
     93      -5.2123      2.00000
     94      -5.1953      2.00000
     95      -5.1023      2.00000
     96      -5.0943      2.00000
     97      -4.8514      2.00000
     98      -4.8305      2.00000
     99      -4.7714      2.00000
    100      -4.7240      2.00000
    101      -4.6764      2.00000
    102      -4.6634      2.00000
    103      -4.6112      2.00000
    104      -4.5611      2.00000
    105      -4.5482      2.00000
    106      -4.5122      2.00000
    107      -4.4852      2.00000
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    109      -4.2621      2.00000
    110      -4.2409      2.00000
    111      -4.2064      2.00000
    112      -4.2028      2.00000
    113      -4.1603      2.00000
    114      -4.0605      2.00000
    115      -4.0586      2.00000
    116      -4.0025      2.00000
    117      -3.4910      2.00000
    118      -3.2129      2.00000
    119      -3.0640      2.00000
    120      -2.9923      2.00000
    121      -2.6180      2.00000
    122      -2.6121      2.00000
    123      -2.5422      2.00000
    124      -2.5334      2.00000
    125      -2.4468      2.00000
    126      -2.4233      2.00000
    127      -2.4088      2.00000
    128      -2.3027      2.00000
    129      -2.3012      2.00000
    130      -2.2651      2.00000
    131      -2.2500      2.00000
    132      -2.1944      2.00000
    133      -2.1835      2.00000
    134      -2.1655      2.00000
    135      -2.1171      2.00000
    136      -2.1051      2.00000
    137      -2.0174      2.00000
    138      -2.0167      2.00000
    139      -1.9462      2.00000
    140      -1.9225      2.00000
    141      -1.8357      2.00000
    142      -1.8176      2.00000
    143      -1.7750      2.00000
    144      -1.7220      2.00000
    145      -1.4766      2.00000
    146      -1.4473      2.00000
    147      -1.2756      2.00000
    148      -1.2677      2.00000
    149      -1.1783      2.00000
    150      -1.1450      2.00000
    151      -1.0651      2.00000
    152      -1.0285      2.00001
    153      -1.0065      2.00005
    154      -0.8851      2.01506
    155      -0.8637      2.02854
    156      -0.8227      2.06394
    157       3.5494      0.00000
    158       3.5741      0.00000
    159       3.7215      0.00000
    160       3.7591      0.00000
    161       3.8007      0.00000
    162       3.8606      0.00000
    163       3.9238      0.00000
    164       3.9597      0.00000
    165       4.1971      0.00000
    166       4.2066      0.00000
    167       4.2884      0.00000
    168       4.3675      0.00000
    169       4.9105      0.00000
    170       5.3496      0.00000
    171       5.5833      0.00000
    172       5.7685      0.00000
    173       6.0287      0.00000
    174       6.1440      0.00000
    175       6.1575      0.00000
    176       6.3171      0.00000
    177       6.3365      0.00000
    178       6.4097      0.00000
    179       6.5732      0.00000
    180       6.7106      0.00000
    181       6.9484      0.00000
    182       6.9758      0.00000
    183       7.1231      0.00000
    184       7.1963      0.00000
    185       7.6628      0.00000
    186       7.6810      0.00000
    187       7.8111      0.00000
    188       7.9208      0.00000
    189       7.9333      0.00000
    190       8.0563      0.00000
    191       8.0917      0.00000
    192       8.1279      0.00000
    193       8.2223      0.00000
    194       8.2396      0.00000
    195       8.3942      0.00000
    196       8.5064      0.00000
    197       8.5412      0.00000
    198       8.6673      0.00000
    199       8.8130      0.00000
    200       8.8983      0.00000
    201       8.9007      0.00000
    202       9.0845      0.00000
    203       9.1811      0.00000
    204       9.2039      0.00000
    205       9.2535      0.00000
    206       9.4713      0.00000
    207       9.5547      0.00000
    208       9.6828      0.00000
    209       9.7503      0.00000
    210       9.8041      0.00000
    211       9.8837      0.00000
    212       9.9214      0.00000
    213       9.9907      0.00000
    214      10.0884      0.00000
    215      10.1236      0.00000
    216      10.2168      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0162      2.00000
      2     -21.9916      2.00000
      3     -21.9654      2.00000
      4     -21.9502      2.00000
      5     -21.8803      2.00000
      6     -21.8767      2.00000
      7     -21.8421      2.00000
      8     -21.8375      2.00000
      9     -21.8137      2.00000
     10     -21.8028      2.00000
     11     -21.7850      2.00000
     12     -21.7752      2.00000
     13     -20.0380      2.00000
     14     -20.0353      2.00000
     15     -20.0304      2.00000
     16     -20.0285      2.00000
     17     -19.7773      2.00000
     18     -19.7468      2.00000
     19     -19.6997      2.00000
     20     -19.6803      2.00000
     21     -19.6043      2.00000
     22     -19.6016      2.00000
     23     -19.5486      2.00000
     24     -19.5444      2.00000
     25     -19.5093      2.00000
     26     -19.5012      2.00000
     27     -19.4689      2.00000
     28     -19.4642      2.00000
     29     -14.4693      2.00000
     30     -14.4667      2.00000
     31     -14.4626      2.00000
     32     -14.4601      2.00000
     33      -9.8341      2.00000
     34      -9.8059      2.00000
     35      -9.7558      2.00000
     36      -9.7134      2.00000
     37      -9.6384      2.00000
     38      -9.6262      2.00000
     39      -9.5862      2.00000
     40      -9.5589      2.00000
     41      -9.3852      2.00000
     42      -9.3000      2.00000
     43      -9.2671      2.00000
     44      -9.2202      2.00000
     45      -8.7182      2.00000
     46      -8.7059      2.00000
     47      -8.5846      2.00000
     48      -8.5760      2.00000
     49      -8.4111      2.00000
     50      -8.3592      2.00000
     51      -8.3023      2.00000
     52      -8.2763      2.00000
     53      -8.2098      2.00000
     54      -8.1358      2.00000
     55      -8.1133      2.00000
     56      -7.9868      2.00000
     57      -7.5397      2.00000
     58      -7.5187      2.00000
     59      -7.4929      2.00000
     60      -7.4693      2.00000
     61      -7.3991      2.00000
     62      -7.3747      2.00000
     63      -7.3644      2.00000
     64      -7.3416      2.00000
     65      -7.0999      2.00000
     66      -7.0916      2.00000
     67      -7.0730      2.00000
     68      -7.0479      2.00000
     69      -6.7519      2.00000
     70      -6.6879      2.00000
     71      -6.6758      2.00000
     72      -6.6453      2.00000
     73      -6.5752      2.00000
     74      -6.5517      2.00000
     75      -6.4778      2.00000
     76      -6.4289      2.00000
     77      -6.3266      2.00000
     78      -6.3073      2.00000
     79      -6.2455      2.00000
     80      -6.2028      2.00000
     81      -5.9892      2.00000
     82      -5.9255      2.00000
     83      -5.8120      2.00000
     84      -5.7777      2.00000
     85      -5.6416      2.00000
     86      -5.6079      2.00000
     87      -5.5728      2.00000
     88      -5.5387      2.00000
     89      -5.5043      2.00000
     90      -5.4856      2.00000
     91      -5.4173      2.00000
     92      -5.3666      2.00000
     93      -5.2231      2.00000
     94      -5.1639      2.00000
     95      -5.1208      2.00000
     96      -5.1024      2.00000
     97      -4.8881      2.00000
     98      -4.8297      2.00000
     99      -4.7766      2.00000
    100      -4.7382      2.00000
    101      -4.6967      2.00000
    102      -4.6693      2.00000
    103      -4.6250      2.00000
    104      -4.6129      2.00000
    105      -4.5836      2.00000
    106      -4.5138      2.00000
    107      -4.4622      2.00000
    108      -4.4261      2.00000
    109      -4.2660      2.00000
    110      -4.2486      2.00000
    111      -4.2413      2.00000
    112      -4.2167      2.00000
    113      -4.1155      2.00000
    114      -4.0410      2.00000
    115      -4.0116      2.00000
    116      -3.8820      2.00000
    117      -3.3343      2.00000
    118      -3.1315      2.00000
    119      -2.9353      2.00000
    120      -2.8818      2.00000
    121      -2.8041      2.00000
    122      -2.7627      2.00000
    123      -2.6211      2.00000
    124      -2.5357      2.00000
    125      -2.4783      2.00000
    126      -2.4221      2.00000
    127      -2.3664      2.00000
    128      -2.3351      2.00000
    129      -2.2979      2.00000
    130      -2.2733      2.00000
    131      -2.2433      2.00000
    132      -2.2116      2.00000
    133      -2.1746      2.00000
    134      -2.1134      2.00000
    135      -2.0789      2.00000
    136      -2.0493      2.00000
    137      -2.0131      2.00000
    138      -1.9891      2.00000
    139      -1.9631      2.00000
    140      -1.9292      2.00000
    141      -1.8609      2.00000
    142      -1.8008      2.00000
    143      -1.7556      2.00000
    144      -1.7386      2.00000
    145      -1.4820      2.00000
    146      -1.4485      2.00000
    147      -1.3478      2.00000
    148      -1.2889      2.00000
    149      -1.2334      2.00000
    150      -1.1693      2.00000
    151      -1.1345      2.00000
    152      -1.1052      2.00000
    153      -0.9562      2.00078
    154      -0.8911      2.01231
    155      -0.8301      2.05809
    156      -0.7744      2.02647
    157       3.5961      0.00000
    158       3.6415      0.00000
    159       3.7018      0.00000
    160       3.7611      0.00000
    161       3.8257      0.00000
    162       3.8758      0.00000
    163       3.9042      0.00000
    164       3.9491      0.00000
    165       4.1321      0.00000
    166       4.2109      0.00000
    167       4.2628      0.00000
    168       4.3313      0.00000
    169       5.0679      0.00000
    170       5.4354      0.00000
    171       5.5033      0.00000
    172       5.7120      0.00000
    173       5.8478      0.00000
    174       5.9908      0.00000
    175       6.0465      0.00000
    176       6.1668      0.00000
    177       6.3455      0.00000
    178       6.3963      0.00000
    179       6.4610      0.00000
    180       6.6036      0.00000
    181       7.0565      0.00000
    182       7.1055      0.00000
    183       7.2686      0.00000
    184       7.3393      0.00000
    185       7.6642      0.00000
    186       7.7642      0.00000
    187       7.8523      0.00000
    188       7.9516      0.00000
    189       8.0366      0.00000
    190       8.0688      0.00000
    191       8.1404      0.00000
    192       8.2215      0.00000
    193       8.3409      0.00000
    194       8.3699      0.00000
    195       8.4288      0.00000
    196       8.4795      0.00000
    197       8.6134      0.00000
    198       8.6649      0.00000
    199       8.8268      0.00000
    200       8.9433      0.00000
    201       9.0509      0.00000
    202       9.1143      0.00000
    203       9.1679      0.00000
    204       9.2748      0.00000
    205       9.3038      0.00000
    206       9.4117      0.00000
    207       9.5105      0.00000
    208       9.5729      0.00000
    209       9.6615      0.00000
    210       9.7456      0.00000
    211       9.8136      0.00000
    212       9.8986      0.00000
    213       9.9854      0.00000
    214      10.0343      0.00000
    215      10.1086      0.00000
    216      10.1510      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0425      2.00000
      2     -22.0033      2.00000
      3     -21.9820      2.00000
      4     -21.9587      2.00000
      5     -21.8584      2.00000
      6     -21.8536      2.00000
      7     -21.8389      2.00000
      8     -21.8274      2.00000
      9     -21.8081      2.00000
     10     -21.8018      2.00000
     11     -21.7819      2.00000
     12     -21.7710      2.00000
     13     -20.0404      2.00000
     14     -20.0363      2.00000
     15     -20.0322      2.00000
     16     -20.0289      2.00000
     17     -19.8028      2.00000
     18     -19.7587      2.00000
     19     -19.7119      2.00000
     20     -19.6890      2.00000
     21     -19.5793      2.00000
     22     -19.5621      2.00000
     23     -19.5523      2.00000
     24     -19.5395      2.00000
     25     -19.5161      2.00000
     26     -19.4911      2.00000
     27     -19.4744      2.00000
     28     -19.4714      2.00000
     29     -14.4703      2.00000
     30     -14.4661      2.00000
     31     -14.4636      2.00000
     32     -14.4595      2.00000
     33      -9.9208      2.00000
     34      -9.8904      2.00000
     35      -9.8381      2.00000
     36      -9.8093      2.00000
     37      -9.7201      2.00000
     38      -9.6566      2.00000
     39      -9.6426      2.00000
     40      -9.6178      2.00000
     41      -9.2398      2.00000
     42      -9.1823      2.00000
     43      -9.0575      2.00000
     44      -9.0249      2.00000
     45      -8.6133      2.00000
     46      -8.6031      2.00000
     47      -8.5874      2.00000
     48      -8.5771      2.00000
     49      -8.4776      2.00000
     50      -8.4161      2.00000
     51      -8.2994      2.00000
     52      -8.2594      2.00000
     53      -8.2444      2.00000
     54      -8.1899      2.00000
     55      -8.1105      2.00000
     56      -7.9648      2.00000
     57      -7.5916      2.00000
     58      -7.5254      2.00000
     59      -7.4519      2.00000
     60      -7.4196      2.00000
     61      -7.4170      2.00000
     62      -7.3922      2.00000
     63      -7.3873      2.00000
     64      -7.3538      2.00000
     65      -7.1420      2.00000
     66      -7.1300      2.00000
     67      -7.0810      2.00000
     68      -7.0566      2.00000
     69      -6.7836      2.00000
     70      -6.7285      2.00000
     71      -6.6844      2.00000
     72      -6.6340      2.00000
     73      -6.5889      2.00000
     74      -6.5631      2.00000
     75      -6.4233      2.00000
     76      -6.3973      2.00000
     77      -6.3058      2.00000
     78      -6.2483      2.00000
     79      -6.2132      2.00000
     80      -6.1391      2.00000
     81      -5.9828      2.00000
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     84      -5.7269      2.00000
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     93      -5.1970      2.00000
     94      -5.1596      2.00000
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    115      -4.0238      2.00000
    116      -3.9788      2.00000
    117      -3.6308      2.00000
    118      -3.2888      2.00000
    119      -3.2720      2.00000
    120      -3.1071      2.00000
    121      -2.6440      2.00000
    122      -2.6425      2.00000
    123      -2.5931      2.00000
    124      -2.5383      2.00000
    125      -2.4768      2.00000
    126      -2.4310      2.00000
    127      -2.3998      2.00000
    128      -2.3950      2.00000
    129      -2.3093      2.00000
    130      -2.2706      2.00000
    131      -2.2408      2.00000
    132      -2.2020      2.00000
    133      -2.1933      2.00000
    134      -2.1658      2.00000
    135      -2.1437      2.00000
    136      -2.1211      2.00000
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    138      -2.0131      2.00000
    139      -1.9751      2.00000
    140      -1.8609      2.00000
    141      -1.8550      2.00000
    142      -1.7269      2.00000
    143      -1.6664      2.00000
    144      -1.6586      2.00000
    145      -1.3642      2.00000
    146      -1.2944      2.00000
    147      -1.2862      2.00000
    148      -1.2707      2.00000
    149      -1.1884      2.00000
    150      -1.1791      2.00000
    151      -1.0916      2.00000
    152      -1.0397      2.00001
    153      -0.9929      2.00011
    154      -0.9058      2.00724
    155      -0.8501      2.03994
    156      -0.8217      2.06468
    157       3.6026      0.00000
    158       3.6730      0.00000
    159       3.7503      0.00000
    160       3.8148      0.00000
    161       3.8472      0.00000
    162       3.8718      0.00000
    163       3.9511      0.00000
    164       3.9869      0.00000
    165       4.0915      0.00000
    166       4.1523      0.00000
    167       4.2189      0.00000
    168       4.3331      0.00000
    169       4.8233      0.00000
    170       5.2869      0.00000
    171       5.2951      0.00000
    172       5.6495      0.00000
    173       6.0294      0.00000
    174       6.0918      0.00000
    175       6.2625      0.00000
    176       6.3024      0.00000
    177       6.5867      0.00000
    178       6.6032      0.00000
    179       6.7448      0.00000
    180       6.8540      0.00000
    181       6.9325      0.00000
    182       7.0518      0.00000
    183       7.1400      0.00000
    184       7.2956      0.00000
    185       7.4433      0.00000
    186       7.5846      0.00000
    187       7.6253      0.00000
    188       7.8729      0.00000
    189       7.9656      0.00000
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    191       8.1637      0.00000
    192       8.1980      0.00000
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    194       8.4215      0.00000
    195       8.4647      0.00000
    196       8.5278      0.00000
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    198       8.7017      0.00000
    199       8.7910      0.00000
    200       8.9025      0.00000
    201       9.0014      0.00000
    202       9.1241      0.00000
    203       9.1631      0.00000
    204       9.2241      0.00000
    205       9.2469      0.00000
    206       9.2977      0.00000
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    210       9.7173      0.00000
    211       9.9644      0.00000
    212      10.0214      0.00000
    213      10.0668      0.00000
    214      10.0996      0.00000
    215      10.1429      0.00000
    216      10.1588      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0162      2.00000
      2     -21.9917      2.00000
      3     -21.9652      2.00000
      4     -21.9504      2.00000
      5     -21.8815      2.00000
      6     -21.8753      2.00000
      7     -21.8433      2.00000
      8     -21.8362      2.00000
      9     -21.8147      2.00000
     10     -21.8022      2.00000
     11     -21.7844      2.00000
     12     -21.7758      2.00000
     13     -20.0378      2.00000
     14     -20.0354      2.00000
     15     -20.0305      2.00000
     16     -20.0284      2.00000
     17     -19.7773      2.00000
     18     -19.7469      2.00000
     19     -19.6996      2.00000
     20     -19.6804      2.00000
     21     -19.6044      2.00000
     22     -19.6015      2.00000
     23     -19.5493      2.00000
     24     -19.5436      2.00000
     25     -19.5090      2.00000
     26     -19.5014      2.00000
     27     -19.4696      2.00000
     28     -19.4636      2.00000
     29     -14.4693      2.00000
     30     -14.4667      2.00000
     31     -14.4626      2.00000
     32     -14.4601      2.00000
     33      -9.8339      2.00000
     34      -9.8063      2.00000
     35      -9.7556      2.00000
     36      -9.7136      2.00000
     37      -9.6390      2.00000
     38      -9.6247      2.00000
     39      -9.5872      2.00000
     40      -9.5586      2.00000
     41      -9.3853      2.00000
     42      -9.2998      2.00000
     43      -9.2676      2.00000
     44      -9.2198      2.00000
     45      -8.7178      2.00000
     46      -8.7064      2.00000
     47      -8.5844      2.00000
     48      -8.5761      2.00000
     49      -8.4111      2.00000
     50      -8.3585      2.00000
     51      -8.3032      2.00000
     52      -8.2756      2.00000
     53      -8.2119      2.00000
     54      -8.1347      2.00000
     55      -8.1128      2.00000
     56      -7.9870      2.00000
     57      -7.5394      2.00000
     58      -7.5186      2.00000
     59      -7.4930      2.00000
     60      -7.4700      2.00000
     61      -7.3986      2.00000
     62      -7.3750      2.00000
     63      -7.3616      2.00000
     64      -7.3448      2.00000
     65      -7.0983      2.00000
     66      -7.0889      2.00000
     67      -7.0769      2.00000
     68      -7.0476      2.00000
     69      -6.7518      2.00000
     70      -6.6872      2.00000
     71      -6.6780      2.00000
     72      -6.6427      2.00000
     73      -6.5756      2.00000
     74      -6.5536      2.00000
     75      -6.4764      2.00000
     76      -6.4307      2.00000
     77      -6.3218      2.00000
     78      -6.3109      2.00000
     79      -6.2458      2.00000
     80      -6.2022      2.00000
     81      -5.9884      2.00000
     82      -5.9257      2.00000
     83      -5.8117      2.00000
     84      -5.7788      2.00000
     85      -5.6405      2.00000
     86      -5.6100      2.00000
     87      -5.5731      2.00000
     88      -5.5379      2.00000
     89      -5.5037      2.00000
     90      -5.4858      2.00000
     91      -5.4178      2.00000
     92      -5.3655      2.00000
     93      -5.2250      2.00000
     94      -5.1626      2.00000
     95      -5.1186      2.00000
     96      -5.1042      2.00000
     97      -4.8877      2.00000
     98      -4.8301      2.00000
     99      -4.7761      2.00000
    100      -4.7389      2.00000
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    110      -4.2482      2.00000
    111      -4.2410      2.00000
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    113      -4.1153      2.00000
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    116      -3.8822      2.00000
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    150      -1.1695      2.00000
    151      -1.1349      2.00000
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    153      -0.9546      2.00085
    154      -0.8917      2.01208
    155      -0.8306      2.05768
    156      -0.7743      2.02615
    157       3.5960      0.00000
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    159       3.7022      0.00000
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    184       7.3397      0.00000
    185       7.6653      0.00000
    186       7.7623      0.00000
    187       7.8537      0.00000
    188       7.9509      0.00000
    189       8.0370      0.00000
    190       8.0695      0.00000
    191       8.1409      0.00000
    192       8.2207      0.00000
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    194       8.3693      0.00000
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    196       8.4790      0.00000
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    200       8.9438      0.00000
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    203       9.1681      0.00000
    204       9.2758      0.00000
    205       9.3034      0.00000
    206       9.4124      0.00000
    207       9.5098      0.00000
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    209       9.6621      0.00000
    210       9.7466      0.00000
    211       9.8135      0.00000
    212       9.8997      0.00000
    213       9.9867      0.00000
    214      10.0314      0.00000
    215      10.1076      0.00000
    216      10.1505      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0378      2.00000
      2     -22.0102      2.00000
      3     -21.9328      2.00000
      4     -21.9274      2.00000
      5     -21.9010      2.00000
      6     -21.8954      2.00000
      7     -21.8351      2.00000
      8     -21.8222      2.00000
      9     -21.8045      2.00000
     10     -21.8011      2.00000
     11     -21.7904      2.00000
     12     -21.7738      2.00000
     13     -20.0386      2.00000
     14     -20.0351      2.00000
     15     -20.0310      2.00000
     16     -20.0281      2.00000
     17     -19.8117      2.00000
     18     -19.7766      2.00000
     19     -19.6545      2.00000
     20     -19.6457      2.00000
     21     -19.6358      2.00000
     22     -19.6341      2.00000
     23     -19.5371      2.00000
     24     -19.5317      2.00000
     25     -19.4959      2.00000
     26     -19.4816      2.00000
     27     -19.4742      2.00000
     28     -19.4714      2.00000
     29     -14.4702      2.00000
     30     -14.4660      2.00000
     31     -14.4636      2.00000
     32     -14.4594      2.00000
     33      -9.8453      2.00000
     34      -9.7931      2.00000
     35      -9.7727      2.00000
     36      -9.7061      2.00000
     37      -9.6754      2.00000
     38      -9.6388      2.00000
     39      -9.5719      2.00000
     40      -9.5263      2.00000
     41      -9.4233      2.00000
     42      -9.2919      2.00000
     43      -9.2458      2.00000
     44      -9.2054      2.00000
     45      -8.7078      2.00000
     46      -8.6963      2.00000
     47      -8.5788      2.00000
     48      -8.5736      2.00000
     49      -8.4446      2.00000
     50      -8.4285      2.00000
     51      -8.2649      2.00000
     52      -8.2572      2.00000
     53      -8.2113      2.00000
     54      -8.1844      2.00000
     55      -8.0542      2.00000
     56      -7.9379      2.00000
     57      -7.5536      2.00000
     58      -7.5185      2.00000
     59      -7.4883      2.00000
     60      -7.4622      2.00000
     61      -7.4221      2.00000
     62      -7.3805      2.00000
     63      -7.3583      2.00000
     64      -7.3399      2.00000
     65      -7.1028      2.00000
     66      -7.0984      2.00000
     67      -7.0736      2.00000
     68      -7.0375      2.00000
     69      -6.7304      2.00000
     70      -6.6760      2.00000
     71      -6.6688      2.00000
     72      -6.6225      2.00000
     73      -6.5940      2.00000
     74      -6.5830      2.00000
     75      -6.4894      2.00000
     76      -6.4867      2.00000
     77      -6.3069      2.00000
     78      -6.3000      2.00000
     79      -6.2262      2.00000
     80      -6.2191      2.00000
     81      -6.0014      2.00000
     82      -5.9209      2.00000
     83      -5.7779      2.00000
     84      -5.7521      2.00000
     85      -5.6543      2.00000
     86      -5.5918      2.00000
     87      -5.5776      2.00000
     88      -5.5464      2.00000
     89      -5.5113      2.00000
     90      -5.4620      2.00000
     91      -5.4130      2.00000
     92      -5.3734      2.00000
     93      -5.2132      2.00000
     94      -5.1961      2.00000
     95      -5.1017      2.00000
     96      -5.0938      2.00000
     97      -4.8517      2.00000
     98      -4.8307      2.00000
     99      -4.7712      2.00000
    100      -4.7234      2.00000
    101      -4.6762      2.00000
    102      -4.6630      2.00000
    103      -4.6121      2.00000
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    105      -4.5482      2.00000
    106      -4.5124      2.00000
    107      -4.4850      2.00000
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    110      -4.2412      2.00000
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    124      -2.5324      2.00000
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    128      -2.3032      2.00000
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    134      -2.1648      2.00000
    135      -2.1180      2.00000
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    138      -2.0171      2.00000
    139      -1.9479      2.00000
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    153      -1.0062      2.00005
    154      -0.8848      2.01523
    155      -0.8639      2.02837
    156      -0.8227      2.06398
    157       3.5492      0.00000
    158       3.5743      0.00000
    159       3.7205      0.00000
    160       3.7602      0.00000
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    162       3.8596      0.00000
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    164       3.9596      0.00000
    165       4.1956      0.00000
    166       4.2076      0.00000
    167       4.2898      0.00000
    168       4.3666      0.00000
    169       4.9105      0.00000
    170       5.3496      0.00000
    171       5.5835      0.00000
    172       5.7685      0.00000
    173       6.0287      0.00000
    174       6.1442      0.00000
    175       6.1572      0.00000
    176       6.3175      0.00000
    177       6.3359      0.00000
    178       6.4103      0.00000
    179       6.5729      0.00000
    180       6.7100      0.00000
    181       6.9489      0.00000
    182       6.9760      0.00000
    183       7.1229      0.00000
    184       7.1963      0.00000
    185       7.6623      0.00000
    186       7.6809      0.00000
    187       7.8116      0.00000
    188       7.9212      0.00000
    189       7.9342      0.00000
    190       8.0562      0.00000
    191       8.0911      0.00000
    192       8.1275      0.00000
    193       8.2226      0.00000
    194       8.2397      0.00000
    195       8.3938      0.00000
    196       8.5068      0.00000
    197       8.5407      0.00000
    198       8.6673      0.00000
    199       8.8127      0.00000
    200       8.8987      0.00000
    201       8.9012      0.00000
    202       9.0833      0.00000
    203       9.1809      0.00000
    204       9.2043      0.00000
    205       9.2534      0.00000
    206       9.4717      0.00000
    207       9.5541      0.00000
    208       9.6818      0.00000
    209       9.7509      0.00000
    210       9.8036      0.00000
    211       9.8846      0.00000
    212       9.9208      0.00000
    213       9.9904      0.00000
    214      10.0894      0.00000
    215      10.1240      0.00000
    216      10.2168      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0159      2.00000
      2     -21.9922      2.00000
      3     -21.9647      2.00000
      4     -21.9506      2.00000
      5     -21.8792      2.00000
      6     -21.8773      2.00000
      7     -21.8448      2.00000
      8     -21.8359      2.00000
      9     -21.8125      2.00000
     10     -21.8034      2.00000
     11     -21.7847      2.00000
     12     -21.7756      2.00000
     13     -20.0379      2.00000
     14     -20.0354      2.00000
     15     -20.0305      2.00000
     16     -20.0284      2.00000
     17     -19.7769      2.00000
     18     -19.7479      2.00000
     19     -19.6982      2.00000
     20     -19.6810      2.00000
     21     -19.6049      2.00000
     22     -19.6008      2.00000
     23     -19.5512      2.00000
     24     -19.5427      2.00000
     25     -19.5060      2.00000
     26     -19.5037      2.00000
     27     -19.4696      2.00000
     28     -19.4638      2.00000
     29     -14.4693      2.00000
     30     -14.4667      2.00000
     31     -14.4626      2.00000
     32     -14.4601      2.00000
     33      -9.8361      2.00000
     34      -9.8034      2.00000
     35      -9.7541      2.00000
     36      -9.7153      2.00000
     37      -9.6384      2.00000
     38      -9.6288      2.00000
     39      -9.5832      2.00000
     40      -9.5595      2.00000
     41      -9.3859      2.00000
     42      -9.2994      2.00000
     43      -9.2653      2.00000
     44      -9.2220      2.00000
     45      -8.7180      2.00000
     46      -8.7062      2.00000
     47      -8.5851      2.00000
     48      -8.5753      2.00000
     49      -8.4104      2.00000
     50      -8.3600      2.00000
     51      -8.3013      2.00000
     52      -8.2776      2.00000
     53      -8.2098      2.00000
     54      -8.1352      2.00000
     55      -8.1135      2.00000
     56      -7.9870      2.00000
     57      -7.5390      2.00000
     58      -7.5194      2.00000
     59      -7.4924      2.00000
     60      -7.4699      2.00000
     61      -7.3994      2.00000
     62      -7.3743      2.00000
     63      -7.3647      2.00000
     64      -7.3412      2.00000
     65      -7.0983      2.00000
     66      -7.0922      2.00000
     67      -7.0750      2.00000
     68      -7.0471      2.00000
     69      -6.7512      2.00000
     70      -6.6891      2.00000
     71      -6.6752      2.00000
     72      -6.6452      2.00000
     73      -6.5716      2.00000
     74      -6.5549      2.00000
     75      -6.4790      2.00000
     76      -6.4281      2.00000
     77      -6.3254      2.00000
     78      -6.3092      2.00000
     79      -6.2459      2.00000
     80      -6.2019      2.00000
     81      -5.9884      2.00000
     82      -5.9266      2.00000
     83      -5.8103      2.00000
     84      -5.7794      2.00000
     85      -5.6416      2.00000
     86      -5.6067      2.00000
     87      -5.5732      2.00000
     88      -5.5394      2.00000
     89      -5.5034      2.00000
     90      -5.4854      2.00000
     91      -5.4178      2.00000
     92      -5.3675      2.00000
     93      -5.2223      2.00000
     94      -5.1652      2.00000
     95      -5.1187      2.00000
     96      -5.1031      2.00000
     97      -4.8880      2.00000
     98      -4.8299      2.00000
     99      -4.7763      2.00000
    100      -4.7387      2.00000
    101      -4.6966      2.00000
    102      -4.6695      2.00000
    103      -4.6253      2.00000
    104      -4.6129      2.00000
    105      -4.5831      2.00000
    106      -4.5137      2.00000
    107      -4.4628      2.00000
    108      -4.4261      2.00000
    109      -4.2662      2.00000
    110      -4.2486      2.00000
    111      -4.2412      2.00000
    112      -4.2166      2.00000
    113      -4.1154      2.00000
    114      -4.0415      2.00000
    115      -4.0111      2.00000
    116      -3.8821      2.00000
    117      -3.3345      2.00000
    118      -3.1315      2.00000
    119      -2.9351      2.00000
    120      -2.8811      2.00000
    121      -2.8041      2.00000
    122      -2.7634      2.00000
    123      -2.6209      2.00000
    124      -2.5353      2.00000
    125      -2.4787      2.00000
    126      -2.4225      2.00000
    127      -2.3653      2.00000
    128      -2.3336      2.00000
    129      -2.2985      2.00000
    130      -2.2730      2.00000
    131      -2.2453      2.00000
    132      -2.2118      2.00000
    133      -2.1743      2.00000
    134      -2.1130      2.00000
    135      -2.0787      2.00000
    136      -2.0493      2.00000
    137      -2.0129      2.00000
    138      -1.9914      2.00000
    139      -1.9627      2.00000
    140      -1.9294      2.00000
    141      -1.8615      2.00000
    142      -1.7994      2.00000
    143      -1.7555      2.00000
    144      -1.7385      2.00000
    145      -1.4825      2.00000
    146      -1.4484      2.00000
    147      -1.3477      2.00000
    148      -1.2883      2.00000
    149      -1.2338      2.00000
    150      -1.1696      2.00000
    151      -1.1340      2.00000
    152      -1.1052      2.00000
    153      -0.9563      2.00078
    154      -0.8920      2.01195
    155      -0.8294      2.05867
    156      -0.7745      2.02674
    157       3.5961      0.00000
    158       3.6412      0.00000
    159       3.7018      0.00000
    160       3.7614      0.00000
    161       3.8260      0.00000
    162       3.8781      0.00000
    163       3.9029      0.00000
    164       3.9475      0.00000
    165       4.1305      0.00000
    166       4.2128      0.00000
    167       4.2648      0.00000
    168       4.3293      0.00000
    169       5.0680      0.00000
    170       5.4356      0.00000
    171       5.5031      0.00000
    172       5.7119      0.00000
    173       5.8476      0.00000
    174       5.9903      0.00000
    175       6.0472      0.00000
    176       6.1665      0.00000
    177       6.3459      0.00000
    178       6.3964      0.00000
    179       6.4607      0.00000
    180       6.6037      0.00000
    181       7.0564      0.00000
    182       7.1052      0.00000
    183       7.2681      0.00000
    184       7.3402      0.00000
    185       7.6640      0.00000
    186       7.7641      0.00000
    187       7.8525      0.00000
    188       7.9515      0.00000
    189       8.0365      0.00000
    190       8.0690      0.00000
    191       8.1403      0.00000
    192       8.2218      0.00000
    193       8.3412      0.00000
    194       8.3696      0.00000
    195       8.4288      0.00000
    196       8.4792      0.00000
    197       8.6140      0.00000
    198       8.6653      0.00000
    199       8.8265      0.00000
    200       8.9429      0.00000
    201       9.0512      0.00000
    202       9.1140      0.00000
    203       9.1676      0.00000
    204       9.2744      0.00000
    205       9.3036      0.00000
    206       9.4117      0.00000
    207       9.5109      0.00000
    208       9.5732      0.00000
    209       9.6605      0.00000
    210       9.7451      0.00000
    211       9.8145      0.00000
    212       9.8994      0.00000
    213       9.9856      0.00000
    214      10.0333      0.00000
    215      10.1091      0.00000
    216      10.1508      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0159      2.00000
      2     -21.9923      2.00000
      3     -21.9646      2.00000
      4     -21.9505      2.00000
      5     -21.8798      2.00000
      6     -21.8764      2.00000
      7     -21.8467      2.00000
      8     -21.8341      2.00000
      9     -21.8125      2.00000
     10     -21.8031      2.00000
     11     -21.7860      2.00000
     12     -21.7748      2.00000
     13     -20.0378      2.00000
     14     -20.0355      2.00000
     15     -20.0305      2.00000
     16     -20.0283      2.00000
     17     -19.7768      2.00000
     18     -19.7480      2.00000
     19     -19.6981      2.00000
     20     -19.6810      2.00000
     21     -19.6050      2.00000
     22     -19.6006      2.00000
     23     -19.5511      2.00000
     24     -19.5430      2.00000
     25     -19.5064      2.00000
     26     -19.5033      2.00000
     27     -19.4690      2.00000
     28     -19.4643      2.00000
     29     -14.4693      2.00000
     30     -14.4667      2.00000
     31     -14.4626      2.00000
     32     -14.4601      2.00000
     33      -9.8360      2.00000
     34      -9.8036      2.00000
     35      -9.7539      2.00000
     36      -9.7157      2.00000
     37      -9.6391      2.00000
     38      -9.6269      2.00000
     39      -9.5846      2.00000
     40      -9.5590      2.00000
     41      -9.3859      2.00000
     42      -9.2992      2.00000
     43      -9.2659      2.00000
     44      -9.2216      2.00000
     45      -8.7180      2.00000
     46      -8.7062      2.00000
     47      -8.5840      2.00000
     48      -8.5765      2.00000
     49      -8.4109      2.00000
     50      -8.3589      2.00000
     51      -8.3022      2.00000
     52      -8.2766      2.00000
     53      -8.2114      2.00000
     54      -8.1348      2.00000
     55      -8.1132      2.00000
     56      -7.9867      2.00000
     57      -7.5387      2.00000
     58      -7.5179      2.00000
     59      -7.4932      2.00000
     60      -7.4707      2.00000
     61      -7.3977      2.00000
     62      -7.3783      2.00000
     63      -7.3595      2.00000
     64      -7.3450      2.00000
     65      -7.0963      2.00000
     66      -7.0897      2.00000
     67      -7.0791      2.00000
     68      -7.0469      2.00000
     69      -6.7517      2.00000
     70      -6.6886      2.00000
     71      -6.6768      2.00000
     72      -6.6429      2.00000
     73      -6.5725      2.00000
     74      -6.5553      2.00000
     75      -6.4775      2.00000
     76      -6.4298      2.00000
     77      -6.3211      2.00000
     78      -6.3121      2.00000
     79      -6.2456      2.00000
     80      -6.2025      2.00000
     81      -5.9879      2.00000
     82      -5.9271      2.00000
     83      -5.8109      2.00000
     84      -5.7787      2.00000
     85      -5.6406      2.00000
     86      -5.6078      2.00000
     87      -5.5744      2.00000
     88      -5.5390      2.00000
     89      -5.5029      2.00000
     90      -5.4850      2.00000
     91      -5.4185      2.00000
     92      -5.3663      2.00000
     93      -5.2238      2.00000
     94      -5.1635      2.00000
     95      -5.1191      2.00000
     96      -5.1042      2.00000
     97      -4.8881      2.00000
     98      -4.8300      2.00000
     99      -4.7766      2.00000
    100      -4.7384      2.00000
    101      -4.6963      2.00000
    102      -4.6694      2.00000
    103      -4.6252      2.00000
    104      -4.6131      2.00000
    105      -4.5829      2.00000
    106      -4.5139      2.00000
    107      -4.4624      2.00000
    108      -4.4261      2.00000
    109      -4.2664      2.00000
    110      -4.2484      2.00000
    111      -4.2410      2.00000
    112      -4.2168      2.00000
    113      -4.1153      2.00000
    114      -4.0415      2.00000
    115      -4.0112      2.00000
    116      -3.8822      2.00000
    117      -3.3345      2.00000
    118      -3.1308      2.00000
    119      -2.9361      2.00000
    120      -2.8810      2.00000
    121      -2.8035      2.00000
    122      -2.7639      2.00000
    123      -2.6227      2.00000
    124      -2.5340      2.00000
    125      -2.4782      2.00000
    126      -2.4236      2.00000
    127      -2.3648      2.00000
    128      -2.3325      2.00000
    129      -2.2980      2.00000
    130      -2.2739      2.00000
    131      -2.2431      2.00000
    132      -2.2145      2.00000
    133      -2.1752      2.00000
    134      -2.1126      2.00000
    135      -2.0789      2.00000
    136      -2.0482      2.00000
    137      -2.0140      2.00000
    138      -1.9928      2.00000
    139      -1.9593      2.00000
    140      -1.9286      2.00000
    141      -1.8624      2.00000
    142      -1.8001      2.00000
    143      -1.7550      2.00000
    144      -1.7392      2.00000
    145      -1.4827      2.00000
    146      -1.4478      2.00000
    147      -1.3474      2.00000
    148      -1.2880      2.00000
    149      -1.2342      2.00000
    150      -1.1698      2.00000
    151      -1.1345      2.00000
    152      -1.1053      2.00000
    153      -0.9550      2.00083
    154      -0.8924      2.01179
    155      -0.8301      2.05812
    156      -0.7741      2.02546
    157       3.5960      0.00000
    158       3.6408      0.00000
    159       3.7025      0.00000
    160       3.7620      0.00000
    161       3.8254      0.00000
    162       3.8758      0.00000
    163       3.9066      0.00000
    164       3.9462      0.00000
    165       4.1288      0.00000
    166       4.2176      0.00000
    167       4.2610      0.00000
    168       4.3299      0.00000
    169       5.0679      0.00000
    170       5.4356      0.00000
    171       5.5036      0.00000
    172       5.7121      0.00000
    173       5.8468      0.00000
    174       5.9915      0.00000
    175       6.0469      0.00000
    176       6.1653      0.00000
    177       6.3455      0.00000
    178       6.3969      0.00000
    179       6.4608      0.00000
    180       6.6039      0.00000
    181       7.0552      0.00000
    182       7.1064      0.00000
    183       7.2675      0.00000
    184       7.3405      0.00000
    185       7.6654      0.00000
    186       7.7624      0.00000
    187       7.8542      0.00000
    188       7.9507      0.00000
    189       8.0365      0.00000
    190       8.0701      0.00000
    191       8.1405      0.00000
    192       8.2209      0.00000
    193       8.3418      0.00000
    194       8.3689      0.00000
    195       8.4287      0.00000
    196       8.4788      0.00000
    197       8.6125      0.00000
    198       8.6648      0.00000
    199       8.8265      0.00000
    200       8.9435      0.00000
    201       9.0519      0.00000
    202       9.1139      0.00000
    203       9.1674      0.00000
    204       9.2757      0.00000
    205       9.3038      0.00000
    206       9.4123      0.00000
    207       9.5101      0.00000
    208       9.5715      0.00000
    209       9.6615      0.00000
    210       9.7464      0.00000
    211       9.8145      0.00000
    212       9.8991      0.00000
    213       9.9866      0.00000
    214      10.0318      0.00000
    215      10.1078      0.00000
    216      10.1506      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.968 -15.844   0.101   0.036   0.031  -0.127  -0.046  -0.038
-15.844  19.382  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.513  -0.017  -0.070  11.627   0.022   0.094
  0.036  -0.046  -0.017  -9.410  -0.029   0.022  11.490   0.040
  0.031  -0.039  -0.070  -0.029  -9.407   0.094   0.040  11.485
 -0.127   0.162  11.627   0.022   0.094 -14.100  -0.029  -0.126
 -0.046   0.059   0.022  11.490   0.040  -0.029 -13.918  -0.054
 -0.038   0.049   0.094   0.040  11.485  -0.126  -0.054 -13.910
 total augmentation occupancy for first ion, spin component:           1
  2.765   0.471  -0.422  -0.138  -0.161  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.124  -0.096  -0.032  -0.034
 -0.422  -0.367   2.466   0.164   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.164   2.024  -0.016   0.058   0.216   0.028
 -0.161  -0.124   0.185  -0.016   2.199   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.034   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.562   0.000   5.134
  2        1.572   3.561   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.556   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.562   0.000   5.133
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.129
 14        1.570   3.558   0.000   5.129
 15        1.570   3.558   0.000   5.128
 16        1.570   3.558   0.000   5.129
 17        1.570   3.562   0.000   5.132
 18        1.570   3.562   0.000   5.132
 19        1.570   3.562   0.000   5.131
 20        1.570   3.562   0.000   5.131
 21        1.570   3.562   0.000   5.133
 22        1.570   3.562   0.000   5.132
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.580
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.580
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.663
 59        0.584   0.080   0.000   0.663
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.392   9.916  10.686
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.264  39.663 249.870

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.77: real time    3.77
    STRESS:  cpu time    7.54: real time    7.55
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3835.15729 -2965.20096 -3818.82977    -0.23236     0.08803    -0.53741
  Hartree  3196.26924  3661.05675  3275.19639    -0.14692     0.05908    -0.33076
  E(xc)   -1437.39981 -1435.00036 -1436.87621    -0.00018     0.00005    -0.00013
  Local   -3194.52408 -4499.97208 -3309.84595     0.37485    -0.14875     0.85127
  n-local  -948.36563  -979.41525  -965.26315    -0.00070    -0.00105    -0.00208
  augment   313.69283   319.29699   317.85490     0.00083     0.00110     0.00272
  Kinetic  5261.18433  5254.23425  5293.35145     0.00926    -0.00011     0.01007
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89334     0.19310     0.78139     0.00479    -0.00164    -0.00633
  in kB       1.87305     0.40486     1.63833     0.01004    -0.00343    -0.01327
  external pressure =        1.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.101E+03 -.907E+02 -.114E+03   -.892E+02 0.131E+03 0.128E+03   -.118E+02 -.398E+02 -.145E+02   0.494E-03 0.695E-03 0.580E-02
   -.100E+03 0.910E+02 -.114E+03   0.883E+02 -.131E+03 0.129E+03   0.119E+02 0.398E+02 -.145E+02   0.504E-03 0.368E-03 -.591E-02
   0.100E+03 0.910E+02 -.114E+03   -.883E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.324E-05 -.109E-02 0.518E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   -.213E-03 -.287E-03 -.486E-02
   0.834E+02 -.986E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.746E+01 -.117E+02   0.129E-03 -.734E-04 0.496E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.186E-03 -.368E-04 -.493E-02
   0.830E+02 0.993E+02 -.105E+03   -.122E+03 -.920E+02 0.116E+03   0.391E+02 -.739E+01 -.117E+02   -.739E-03 0.671E-03 0.598E-02
   -.834E+02 -.986E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.217E-03 0.302E-03 -.577E-02
   -.761E+02 -.882E+02 0.126E+03   0.113E+03 0.761E+02 -.146E+03   -.364E+02 0.121E+02 0.195E+02   -.521E-03 0.388E-03 0.621E-02
   0.758E+02 0.889E+02 0.125E+03   -.112E+03 -.769E+02 -.145E+03   0.364E+02 -.121E+02 0.194E+02   -.527E-04 -.573E-04 -.607E-02
   -.757E+02 0.889E+02 0.126E+03   0.112E+03 -.769E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   0.941E-04 0.236E-03 0.492E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   -.189E-03 0.252E-03 -.483E-02
   -.642E+02 -.752E+02 0.128E+03   0.472E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   -.253E-03 -.102E-02 0.563E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.670E-03 -.290E-03 -.532E-02
   -.633E+02 0.755E+02 0.128E+03   0.463E+02 -.108E+03 -.147E+03   0.170E+02 0.327E+02 0.194E+02   0.201E-03 0.607E-03 0.571E-02
   0.642E+02 -.753E+02 0.127E+03   -.472E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.332E-03 0.207E-03 -.557E-02
   -.822E+02 -.161E+03 -.569E+01   0.915E+02 0.184E+03 -.278E+02   -.932E+01 -.229E+02 0.334E+02   -.896E-04 0.111E-02 0.473E-02
   0.819E+02 0.160E+03 -.505E+01   -.912E+02 -.183E+03 -.285E+02   0.930E+01 0.228E+02 0.335E+02   -.164E-03 0.142E-03 -.507E-02
   -.819E+02 0.160E+03 -.479E+01   0.913E+02 -.183E+03 -.287E+02   -.931E+01 0.228E+02 0.335E+02   0.336E-03 -.561E-03 0.290E-02
   0.820E+02 -.160E+03 -.490E+01   -.913E+02 0.183E+03 -.286E+02   0.931E+01 -.228E+02 0.335E+02   0.190E-03 -.407E-03 -.322E-02
   0.997E+01 -.161E+03 0.389E+01   -.198E+02 0.185E+03 0.300E+02   0.984E+01 -.245E+02 -.339E+02   0.492E-03 0.621E-03 -.528E-02
   -.103E+02 0.160E+03 0.325E+01   0.202E+02 -.184E+03 0.307E+02   -.986E+01 0.244E+02 -.339E+02   0.132E-03 0.144E-02 0.479E-02
   0.995E+01 0.161E+03 0.408E+01   -.198E+02 -.185E+03 0.298E+02   0.983E+01 0.245E+02 -.339E+02   -.239E-03 -.633E-03 -.338E-02
   -.994E+01 -.161E+03 0.418E+01   0.198E+02 0.185E+03 0.297E+02   -.984E+01 -.245E+02 -.338E+02   0.665E-04 -.823E-03 0.307E-02
   -.587E+02 0.812E+02 0.412E+02   0.631E+02 -.861E+02 -.452E+02   -.439E+01 0.494E+01 0.396E+01   0.548E-04 0.105E-03 0.390E-02
   0.588E+02 -.811E+02 0.409E+02   -.632E+02 0.861E+02 -.449E+02   0.439E+01 -.493E+01 0.395E+01   0.128E-04 0.455E-04 -.384E-02
   -.588E+02 -.811E+02 0.412E+02   0.632E+02 0.860E+02 -.452E+02   -.440E+01 -.494E+01 0.395E+01   0.723E-04 0.171E-03 0.365E-02
   0.587E+02 0.811E+02 0.409E+02   -.632E+02 -.861E+02 -.449E+02   0.439E+01 0.493E+01 0.395E+01   -.453E-04 0.105E-03 -.353E-02
   0.425E+02 0.388E+02 -.919E+02   -.455E+02 -.422E+02 0.983E+02   0.300E+01 0.343E+01 -.636E+01   0.112E-03 0.116E-03 0.376E-02
   -.425E+02 -.388E+02 -.922E+02   0.455E+02 0.422E+02 0.986E+02   -.301E+01 -.343E+01 -.637E+01   -.589E-04 0.615E-04 -.381E-02
   0.425E+02 -.387E+02 -.919E+02   -.455E+02 0.422E+02 0.983E+02   0.300E+01 -.342E+01 -.636E+01   0.525E-04 0.169E-03 0.373E-02
   -.425E+02 0.388E+02 -.922E+02   0.455E+02 -.422E+02 0.985E+02   -.301E+01 0.343E+01 -.637E+01   0.634E-04 0.377E-04 -.357E-02
   -.271E+02 0.110E+03 -.508E+01   0.274E+02 -.118E+03 0.496E+01   -.288E+00 0.777E+01 0.147E+00   0.121E-03 0.110E-02 -.182E-03
   0.270E+02 -.110E+03 -.501E+01   -.272E+02 0.118E+03 0.490E+01   0.288E+00 -.776E+01 0.145E+00   -.870E-04 0.106E-02 -.421E-03
   -.271E+02 -.110E+03 -.468E+01   0.274E+02 0.118E+03 0.454E+01   -.290E+00 -.777E+01 0.151E+00   0.173E-03 -.365E-03 -.902E-04
   0.271E+02 0.110E+03 -.469E+01   -.274E+02 -.118E+03 0.454E+01   0.290E+00 0.777E+01 0.151E+00   0.213E-03 -.331E-03 -.408E-04
   -.327E+02 0.360E+02 0.225E+02   0.358E+02 -.398E+02 -.254E+02   -.316E+01 0.372E+01 0.292E+01   -.992E-04 -.120E-03 0.113E-02
   0.327E+02 -.360E+02 0.224E+02   -.358E+02 0.398E+02 -.254E+02   0.315E+01 -.372E+01 0.292E+01   -.470E-04 -.363E-04 -.111E-02
   -.327E+02 -.360E+02 0.225E+02   0.358E+02 0.398E+02 -.254E+02   -.316E+01 -.372E+01 0.292E+01   0.597E-04 0.126E-03 0.928E-03
   0.327E+02 0.360E+02 0.224E+02   -.358E+02 -.398E+02 -.254E+02   0.315E+01 0.372E+01 0.292E+01   -.109E-04 0.219E-04 -.947E-03
   0.201E+02 0.208E+02 -.457E+02   -.224E+02 -.232E+02 0.504E+02   0.222E+01 0.247E+01 -.466E+01   0.141E-03 0.749E-04 0.915E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.505E+02   -.222E+01 -.247E+01 -.467E+01   0.571E-04 0.369E-05 -.101E-02
   0.201E+02 -.208E+02 -.457E+02   -.223E+02 0.233E+02 0.504E+02   0.222E+01 -.247E+01 -.466E+01   -.160E-03 -.865E-04 0.103E-02
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.505E+02   -.222E+01 0.247E+01 -.467E+01   -.893E-04 -.402E-04 -.979E-03
   -.709E+01 0.548E+02 -.845E+00   0.741E+01 -.605E+02 0.749E+00   -.312E+00 0.569E+01 0.929E-01   -.173E-06 0.369E-03 0.372E-04
   0.706E+01 -.547E+02 -.825E+00   -.737E+01 0.604E+02 0.729E+00   0.311E+00 -.569E+01 0.931E-01   -.204E-04 0.376E-03 0.142E-04
   -.709E+01 -.548E+02 -.745E+00   0.740E+01 0.604E+02 0.648E+00   -.312E+00 -.569E+01 0.945E-01   0.575E-04 -.896E-04 -.364E-06
   0.710E+01 0.548E+02 -.746E+00   -.741E+01 -.605E+02 0.649E+00   0.312E+00 0.569E+01 0.945E-01   0.584E-04 -.841E-04 0.289E-04
   -.117E+02 -.278E+02 0.234E+02   0.122E+02 0.338E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.139E-04 0.150E-04 0.346E-03
   0.117E+02 0.278E+02 0.234E+02   -.123E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.203E-04 -.771E-05 -.407E-03
   -.117E+02 0.278E+02 0.234E+02   0.123E+02 -.337E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   -.138E-03 -.288E-03 0.406E-03
   0.117E+02 -.278E+02 0.234E+02   -.122E+02 0.338E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   -.108E-03 -.195E-03 -.500E-03
   0.361E+01 0.244E+02 0.305E+02   -.288E+01 -.290E+02 -.353E+02   -.728E+00 0.464E+01 0.479E+01   0.827E-06 0.139E-03 0.523E-03
   -.359E+01 -.243E+02 0.305E+02   0.287E+01 0.290E+02 -.352E+02   0.728E+00 -.464E+01 0.479E+01   -.165E-04 0.982E-04 -.512E-03
   0.360E+01 -.243E+02 0.305E+02   -.287E+01 0.290E+02 -.353E+02   -.728E+00 -.464E+01 0.479E+01   -.155E-03 -.228E-03 0.700E-03
   -.361E+01 0.244E+02 0.304E+02   0.288E+01 -.290E+02 -.352E+02   0.728E+00 0.464E+01 0.479E+01   -.973E-04 -.126E-03 -.615E-03
   -.389E+02 0.801E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.573E-04 0.119E-03 -.319E-03
   0.389E+02 -.800E+00 -.191E+02   -.437E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.838E-04 0.154E-03 0.288E-03
   -.389E+02 -.799E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   -.247E-03 -.178E-03 -.323E-03
   0.389E+02 0.803E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   -.250E-03 -.220E-03 0.392E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.165E-03 -.439E-04 -.526E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.125E-03 -.150E-04 0.483E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.427E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.176E-03 -.961E-04 -.614E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.428E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.135E-03 -.199E-03 0.504E-03
   0.157E+02 0.323E+02 -.306E+02   -.152E+02 -.375E+02 0.352E+02   -.435E+00 0.528E+01 -.467E+01   -.135E-03 0.178E-03 -.558E-03
   -.157E+02 -.323E+02 -.305E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   -.849E-04 0.216E-03 0.593E-03
   0.157E+02 -.323E+02 -.306E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.613E-04 -.171E-03 -.674E-03
   -.157E+02 0.323E+02 -.305E+02   0.152E+02 -.376E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   -.138E-04 -.246E-03 0.726E-03
   -.511E+02 0.347E+00 0.463E+02   0.560E+02 0.115E+00 -.493E+02   -.495E+01 -.467E+00 0.294E+01   -.164E-03 0.485E-03 0.657E-03
   0.512E+02 -.349E+00 0.463E+02   -.561E+02 -.112E+00 -.492E+02   0.495E+01 0.465E+00 0.293E+01   -.539E-04 0.430E-03 -.745E-03
   -.511E+02 -.347E+00 0.463E+02   0.561E+02 -.107E+00 -.493E+02   -.495E+01 0.458E+00 0.293E+01   -.659E-03 -.936E-03 0.813E-03
   0.511E+02 0.347E+00 0.463E+02   -.560E+02 0.118E+00 -.492E+02   0.495E+01 -.471E+00 0.294E+01   -.598E-03 -.803E-03 -.809E-03
   0.140E+03 0.201E+02 0.398E+01   -.168E+03 -.251E+02 -.196E+02   0.275E+02 0.497E+01 0.156E+02   -.107E-02 0.515E-03 -.105E-02
   -.140E+03 -.201E+02 0.403E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   -.874E-03 0.551E-03 0.107E-02
   0.140E+03 -.201E+02 0.398E+01   -.168E+03 0.251E+02 -.196E+02   0.275E+02 -.497E+01 0.156E+02   0.220E-03 -.656E-03 -.116E-02
   -.140E+03 0.201E+02 0.402E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.593E-04 -.771E-03 0.978E-03
   -.313E+02 0.558E+01 0.980E+00   0.306E+02 -.573E+01 -.119E+01   0.642E+00 0.142E+00 0.930E-01   0.536E-03 0.663E-02 0.193E-01
   0.310E+02 -.556E+01 -.144E+01   -.304E+02 0.569E+01 0.137E+01   -.637E+00 -.133E+00 0.826E-01   0.108E-02 0.817E-03 -.147E-01
   -.310E+02 -.556E+01 -.923E+00   0.304E+02 0.569E+01 0.777E+00   0.636E+00 -.132E+00 0.128E+00   0.784E-04 -.119E-02 0.108E-01
   0.310E+02 0.555E+01 -.127E+01   -.304E+02 -.569E+01 0.117E+01   -.643E+00 0.146E+00 0.110E+00   -.674E-03 -.199E-03 -.110E-01
 -----------------------------------------------------------------------------------------------
   0.182E-01 -.582E-01 -.867E+02   -.284E-12 -.224E-12 0.231E-12   -.157E-01 0.508E-01 0.865E+02   -.303E-02 0.833E-02 0.330E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.014491      0.001712      0.010666
      5.85174      4.41008      7.77832         0.008509      0.000085      0.001394
      7.23227      0.58482      2.05292        -0.012662      0.003463      0.002839
      1.49040      7.06570      7.77832         0.007872      0.000838      0.002232
      1.17849      1.78907      2.03720         0.001316      0.010179      0.002202
      7.54419      5.86146      7.76259         0.001835     -0.005798      0.002509
      5.53982      2.03619      2.03720        -0.003191     -0.011752      0.011000
      3.18285      5.61433      7.76259         0.001728      0.006398      0.000209
      3.88750      5.58035      0.47905        -0.002160     -0.004293      0.007957
      4.83517      2.07017      6.20445         0.000860     -0.000955     -0.003044
      8.24884      5.89543      0.47905         0.001753      0.002761     -0.000109
      0.47384      1.75509      6.20445         0.001229      0.001610     -0.002248
      2.19921      7.04183      0.44383        -0.001453      0.003260     -0.000484
      6.52346      0.60869      6.16923        -0.003576     -0.000020     -0.001556
      6.56055      4.43396      0.44383        -0.002286      0.001022      0.009542
      2.16213      3.21657      6.16923        -0.002794      0.000395     -0.002763
      4.95944      4.93485      3.06032         0.004074      0.003982     -0.000373
      3.76324      2.71567      8.78572        -0.004256      0.001064     -0.018863
      0.59810      6.54093      3.06032         0.001958      0.004661     -0.005160
      8.12457      1.10959      8.78572        -0.001694     -0.004729     -0.005911
      4.40000      4.87738      5.22096         0.003396     -0.009002     -0.009155
      4.32268      2.77314     10.94636         0.000309      0.017498      0.009907
      0.03866      6.59841      5.22096        -0.000293      0.006079      0.003350
      8.68401      1.05212     10.94636        -0.000222     -0.006089      0.002362
      2.37244      2.12406      1.73943         0.011549     -0.023932     -0.015925
      6.35023      5.52646      7.46483        -0.014263      0.015218     -0.012625
      6.73378      1.70120      1.73943         0.022673      0.013864     -0.015289
      1.98889      5.94933      7.46483        -0.013862     -0.016361     -0.013335
      2.81168      6.04831      0.95156         0.002122     -0.009782      0.009839
      5.91099      1.60222      6.67695         0.006116      0.007649      0.014430
      7.17302      5.42748      0.95156        -0.008504      0.000019      0.008869
      1.54966      2.22304      6.67695         0.005763     -0.008135      0.014701
      4.70718      4.30298      4.13649        -0.005607      0.012753      0.029139
      4.01549      3.34754      9.86189         0.006827     -0.016498      0.029249
      0.34584      7.17281      4.13649        -0.000849     -0.015056      0.005504
      8.37683      0.47772      9.86189         0.000633      0.014031      0.005642
      2.98832      1.39735      1.17067        -0.000909      0.003018      0.001302
      5.73435      6.25318      6.89606         0.000978     -0.001888      0.001615
      7.34966      2.42791      1.17067        -0.002064     -0.001901      0.001441
      1.37301      5.22261      6.89606         0.000848      0.002134      0.001504
      2.37727      5.57205      1.85315        -0.001022      0.001645      0.000248
      6.34540      2.07847      7.57855        -0.000582     -0.001220     -0.000152
      6.73861      5.90374      1.85315         0.001124     -0.000002      0.000145
      1.98406      1.74679      7.57855        -0.000051      0.001479     -0.000137
      4.76269      3.19589      4.11436        -0.000113      0.000395      0.000091
      3.95998      4.45464      9.83976         0.000286     -0.000963     -0.000648
      0.40136      0.62937      4.11436        -0.000197     -0.000788     -0.000679
      8.32132      7.02115      9.83976         0.000211      0.001071     -0.000754
      0.71609      4.85159      3.46300        -0.000884      0.003007      0.001412
      8.00658      2.79893      9.18840         0.000661     -0.001785      0.002056
      5.07743      6.62420      3.46300        -0.000327      0.002797      0.002280
      3.64524      1.02633      9.18840         0.001024      0.004351      0.002114
      0.74117      3.15247      3.13074        -0.003089      0.007568      0.008255
      7.98150      4.49805      8.85614         0.003001     -0.008129      0.008820
      5.10251      0.67279      3.13074        -0.002775     -0.008470      0.008240
      3.62016      6.97773      8.85614         0.003185      0.008130      0.009372
      1.38574      3.72703      4.60455        -0.002859      0.002362     -0.005608
      7.33694      3.92350     10.32994         0.001495     -0.002673     -0.005957
      5.74708      0.09823      4.60455        -0.001844     -0.002357     -0.005377
      2.97560      7.55229     10.32994         0.003113      0.002765     -0.006913
      7.95018      4.68042      4.99747         0.003868     -0.003483     -0.000974
      0.77249      2.97011     10.72287        -0.003358      0.004255     -0.001595
      3.58884      6.79537      4.99747         0.003043      0.004507     -0.000929
      5.13383      0.85515     10.72287        -0.004728     -0.001974     -0.001591
      8.13240      3.03149      5.17369        -0.000460      0.006286     -0.003118
      0.59027      4.61903     10.89909         0.000662     -0.006924     -0.003549
      3.77106      0.79377      5.17369        -0.000516     -0.006367     -0.002824
      4.95161      6.85675     10.89909         0.000344      0.006055     -0.003714
      0.63090      3.88174      3.88237         0.008679     -0.005382     -0.001554
      8.09177      3.76879      9.60776        -0.009847      0.005216     -0.001224
      4.99224      7.59405      3.88237         0.008738      0.002895     -0.002367
      3.73043      0.05648      9.60776        -0.009540     -0.006321     -0.000769
      8.04581      3.79255      4.47702        -0.010785     -0.004193      0.003079
      0.67686      3.85797     10.20242         0.010633      0.004106      0.003903
      3.68447      0.03271      4.47702        -0.010428      0.003686      0.003549
      5.03820      7.61781     10.20242         0.011214     -0.005028      0.003437
      4.72373      3.82033      1.27271         0.005103      0.002515     -0.091627
      3.99894      3.83020      6.99060        -0.001836     -0.003421      0.007104
      0.36239      0.00493      1.26521         0.001919     -0.003563     -0.004758
      8.36028      7.64559      6.99060        -0.000272      0.000451      0.000152
 -----------------------------------------------------------------------------------
    total drift:                               -0.000521      0.001018     -0.186386


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62155659 eV

  energy  without entropy=     -482.63880498  energy(sigma->0) =     -482.62730605

 d Force = 0.1445264E-04[-0.668E-03, 0.697E-03]  d Energy = 0.5642708E-05 0.881E-05
 d Force =-0.3529795E-01[-0.519E-01,-0.187E-01]  d Ewald  =-0.3529513E-01-0.283E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  66/ 66
  Displacement:        1/  2
  Total:             131/132
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      2.000000
 -0.333333  0.000000  0.250000      2.000000
  0.000000  0.333333  0.250000      2.000000
  0.333333  0.333333  0.250000      2.000000
 -0.333333  0.333333  0.250000      2.000000
  0.000000 -0.333333  0.250000      2.000000
  0.333333 -0.333333  0.250000      2.000000
 -0.333333 -0.333333  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      2.000000
 -0.038215  0.000000  0.021833      2.000000
  0.000000  0.043570  0.021833      2.000000
  0.038215  0.043570  0.021833      2.000000
 -0.038215  0.043570  0.021833      2.000000
  0.000000 -0.043570  0.021833      2.000000
  0.038215 -0.043570  0.021833      2.000000
 -0.038215 -0.043570  0.021833      2.000000
 
    WAVPRE:  cpu time    0.00: real time    0.00
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.02: real time    0.02
    ORTHCH:  cpu time    0.91: real time    0.91
     LOOP+:  cpu time   47.60: real time   47.70


----------------------------------------- Iteration  133(   1)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.28: real time    5.29
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.38: real time    5.38

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.5866221E-04  (-0.8239599E-01)
 number of electron     312.0020699 magnetization 
 augmentation part       51.5868311 magnetization 

 Broyden mixing:
  rms(total) = 0.81616E-02    rms(broyden)= 0.80245E-02
  rms(prec ) = 0.99036E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.09041881
  -Hartree energ DENC   =    -10132.52926675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33486606
  PAW double counting   =     28141.77871035   -28902.91813487
  entropy T*S    EENTRO =         0.01726116
  eigenvalues    EBANDS =     -2544.60383185
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62161623 eV

  energy without entropy =     -482.63887739  energy(sigma->0) =     -482.62736995


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  133(   2)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    5.42: real time    5.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.51: real time    5.52

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) :-0.9777717E-04  (-0.1750126E-03)
 number of electron     312.0020699 magnetization 
 augmentation part       51.5869034 magnetization 

 Broyden mixing:
  rms(total) = 0.49464E-02    rms(broyden)= 0.49366E-02
  rms(prec ) = 0.62720E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9286
  1.9286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.09041881
  -Hartree energ DENC   =    -10132.52876413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33501735
  PAW double counting   =     28141.87696211   -28903.01808648
  entropy T*S    EENTRO =         0.01725031
  eigenvalues    EBANDS =     -2544.60287285
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62171401 eV

  energy without entropy =     -482.63896432  energy(sigma->0) =     -482.62746412


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  133(   3)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.69: real time    6.69
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.76: real time    6.78

 eigenvalue-minimisations  :  5856
 total energy-change (2. order) : 0.6943591E-04  (-0.1254916E-04)
 number of electron     312.0020699 magnetization 
 augmentation part       51.5868142 magnetization 

 Broyden mixing:
  rms(total) = 0.17182E-02    rms(broyden)= 0.17164E-02
  rms(prec ) = 0.25299E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5716
  0.8491  2.2940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.09041881
  -Hartree energ DENC   =    -10132.53997363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33581601
  PAW double counting   =     28141.99991174   -28903.14265921
  entropy T*S    EENTRO =         0.01723778
  eigenvalues    EBANDS =     -2544.59075694
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62164458 eV

  energy without entropy =     -482.63888236  energy(sigma->0) =     -482.62739050


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  133(   4)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.50: real time    5.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.57: real time    5.59

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) : 0.3804722E-05  (-0.9497542E-05)
 number of electron     312.0020699 magnetization 
 augmentation part       51.5868570 magnetization 

 Broyden mixing:
  rms(total) = 0.13707E-02    rms(broyden)= 0.13704E-02
  rms(prec ) = 0.19426E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4453
  2.2157  1.0600  1.0600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.09041881
  -Hartree energ DENC   =    -10132.53784705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33568223
  PAW double counting   =     28142.02662658   -28903.16917377
  entropy T*S    EENTRO =         0.01723599
  eigenvalues    EBANDS =     -2544.59294441
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62164077 eV

  energy without entropy =     -482.63887676  energy(sigma->0) =     -482.62738610


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  133(   5)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    5.70: real time    5.71
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.78: real time    5.80

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) : 0.6622191E-05  (-0.1324509E-05)
 number of electron     312.0020699 magnetization 
 augmentation part       51.5868560 magnetization 

 Broyden mixing:
  rms(total) = 0.46460E-03    rms(broyden)= 0.46404E-03
  rms(prec ) = 0.10548E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4762
  2.5060  1.0193  1.1898  1.1898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.09041881
  -Hartree energ DENC   =    -10132.53797765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33565892
  PAW double counting   =     28142.02726832   -28903.16998573
  entropy T*S    EENTRO =         0.01723779
  eigenvalues    EBANDS =     -2544.59261545
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62163415 eV

  energy without entropy =     -482.63887193  energy(sigma->0) =     -482.62738008


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  133(   6)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.00
     EDDAV:  cpu time    5.84: real time    5.84
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.92: real time    5.93

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) : 0.3629359E-05  (-0.2643979E-06)
 number of electron     312.0020699 magnetization 
 augmentation part       51.5868570 magnetization 

 Broyden mixing:
  rms(total) = 0.30327E-03    rms(broyden)= 0.30317E-03
  rms(prec ) = 0.71095E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4086
  2.5459  1.1986  1.1986  1.2371  0.8630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.09041881
  -Hartree energ DENC   =    -10132.53790289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33565384
  PAW double counting   =     28142.03433080   -28903.17681674
  entropy T*S    EENTRO =         0.01723697
  eigenvalues    EBANDS =     -2544.59291216
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62163052 eV

  energy without entropy =     -482.63886749  energy(sigma->0) =     -482.62737618


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  133(   7)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    6.77: real time    6.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.86: real time    6.87

 eigenvalue-minimisations  :  5808
 total energy-change (2. order) : 0.1422558E-05  (-0.1956909E-06)
 number of electron     312.0020699 magnetization 
 augmentation part       51.5868642 magnetization 

 Broyden mixing:
  rms(total) = 0.20811E-03    rms(broyden)= 0.20803E-03
  rms(prec ) = 0.46341E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5411
  2.9225  2.3708  1.1341  1.1341  0.9374  0.7476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.09041881
  -Hartree energ DENC   =    -10132.53748148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33562512
  PAW double counting   =     28142.03333634   -28903.17564912
  entropy T*S    EENTRO =         0.01723646
  eigenvalues    EBANDS =     -2544.59347609
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62162910 eV

  energy without entropy =     -482.63886556  energy(sigma->0) =     -482.62737458


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  133(   8)  ---------------------------------------


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    6.33: real time    6.33
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.37: real time    6.39

 eigenvalue-minimisations  :  5448
 total energy-change (2. order) : 0.8954394E-06  (-0.7980434E-07)
 number of electron     312.0020699 magnetization 
 augmentation part       51.5868642 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       645.19374234
  Ewald energy   TEWEN  =    -10619.09041881
  -Hartree energ DENC   =    -10132.53771848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1346.33563203
  PAW double counting   =     28142.03110770   -28903.17349506
  entropy T*S    EENTRO =         0.01723678
  eigenvalues    EBANDS =     -2544.59317084
  atomic energy  EATOM  =     21583.19545614
  ---------------------------------------------------
  free energy    TOTEN  =      -482.62162820 eV

  energy without entropy =     -482.63886498  energy(sigma->0) =     -482.62737379


--------------------------------------------------------------------------------------------------------




 the core state eigenenergies are
   1-  1s   -505.8630
   2-  1s   -505.8702
   3-  1s   -505.8655
   4-  1s   -505.8703
   5-  1s   -506.0236
   6-  1s   -506.0278
   7-  1s   -506.0201
   8-  1s   -506.0283
   9-  1s   -506.0383
  10-  1s   -506.0308
  11-  1s   -506.0351
  12-  1s   -506.0316
  13-  1s   -506.1505
  14-  1s   -506.1457
  15-  1s   -506.1527
  16-  1s   -506.1464
  17-  1s   -505.9573
  18-  1s   -505.9835
  19-  1s   -505.9725
  20-  1s   -505.9755
  21-  1s   -505.9066
  22-  1s   -505.9339
  23-  1s   -505.9147
  24-  1s   -505.9180
  25-  1s   -267.2532
  26-  1s   -267.2579
  27-  1s   -267.2529
  28-  1s   -267.2583
  29-  1s   -267.3783
  30-  1s   -267.3731
  31-  1s   -267.3776
  32-  1s   -267.3740
  33-  1s   -267.2631
  34-  1s   -267.2873
  35-  1s   -267.2736
  36-  1s   -267.2766
  37-
  38-
  39-
  40-
  41-
  42-
  43-
  44-
  45-
  46-
  47-
  48-
  49-
  50-
  51-
  52-
  53-
  54-
  55-
  56-
  57-
  58-
  59-
  60-
  61-
  62-
  63-
  64-
  65-
  66-
  67-
  68-
  69-  1s   -378.3116
  70-  1s   -378.3174
  71-  1s   -378.3086
  72-  1s   -378.3192
  73-  1s   -376.6105
  74-  1s   -376.6175
  75-  1s   -376.6091
  76-  1s   -376.6198
  77-  1s  -9518.5434  2s  -1151.9875  2p   -997.6378  3s   -123.5719  3p    -77.7693
     
  78-  1s  -9518.5433  2s  -1151.9874  2p   -997.6376  3s   -123.5717  3p    -77.7691
     
  79-  1s  -9518.5431  2s  -1151.9871  2p   -997.6374  3s   -123.5715  3p    -77.7689
     
  80-  1s  -9518.5434  2s  -1151.9874  2p   -997.6377  3s   -123.5718  3p    -77.7691
     

 E-fermi :  -0.6834     XC(G=0):  -8.6684     alpha+bet : -6.5843


 k-point     1 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0707      2.00000
      2     -22.0274      2.00000
      3     -21.9451      2.00000
      4     -21.9398      2.00000
      5     -21.8699      2.00000
      6     -21.8651      2.00000
      7     -21.8395      2.00000
      8     -21.8200      2.00000
      9     -21.8078      2.00000
     10     -21.7892      2.00000
     11     -21.7816      2.00000
     12     -21.7653      2.00000
     13     -20.0435      2.00000
     14     -20.0353      2.00000
     15     -20.0329      2.00000
     16     -20.0272      2.00000
     17     -19.8469      2.00000
     18     -19.7965      2.00000
     19     -19.6615      2.00000
     20     -19.6550      2.00000
     21     -19.5993      2.00000
     22     -19.5803      2.00000
     23     -19.5602      2.00000
     24     -19.5394      2.00000
     25     -19.5175      2.00000
     26     -19.4675      2.00000
     27     -19.4664      2.00000
     28     -19.4610      2.00000
     29     -14.4729      2.00000
     30     -14.4652      2.00000
     31     -14.4650      2.00000
     32     -14.4572      2.00000
     33      -9.9377      2.00000
     34      -9.8839      2.00000
     35      -9.8641      2.00000
     36      -9.8056      2.00000
     37      -9.7408      2.00000
     38      -9.6705      2.00000
     39      -9.5979      2.00000
     40      -9.5908      2.00000
     41      -9.2697      2.00000
     42      -9.1515      2.00000
     43      -9.1297      2.00000
     44      -9.0389      2.00000
     45      -8.6027      2.00000
     46      -8.5940      2.00000
     47      -8.5919      2.00000
     48      -8.5695      2.00000
     49      -8.5231      2.00000
     50      -8.5222      2.00000
     51      -8.2622      2.00000
     52      -8.2454      2.00000
     53      -8.2312      2.00000
     54      -8.2245      2.00000
     55      -7.8158      2.00000
     56      -7.6448      2.00000
     57      -7.6296      2.00000
     58      -7.6100      2.00000
     59      -7.5389      2.00000
     60      -7.4418      2.00000
     61      -7.4294      2.00000
     62      -7.4187      2.00000
     63      -7.3554      2.00000
     64      -7.3340      2.00000
     65      -7.1532      2.00000
     66      -7.1369      2.00000
     67      -7.1283      2.00000
     68      -7.0485      2.00000
     69      -6.8068      2.00000
     70      -6.7705      2.00000
     71      -6.7404      2.00000
     72      -6.7287      2.00000
     73      -6.6541      2.00000
     74      -6.5491      2.00000
     75      -6.4852      2.00000
     76      -6.3968      2.00000
     77      -6.2649      2.00000
     78      -6.2057      2.00000
     79      -6.1098      2.00000
     80      -6.0824      2.00000
     81      -6.0538      2.00000
     82      -5.9081      2.00000
     83      -5.7581      2.00000
     84      -5.7162      2.00000
     85      -5.6823      2.00000
     86      -5.5983      2.00000
     87      -5.5756      2.00000
     88      -5.5566      2.00000
     89      -5.4944      2.00000
     90      -5.4476      2.00000
     91      -5.4179      2.00000
     92      -5.4009      2.00000
     93      -5.3010      2.00000
     94      -5.2339      2.00000
     95      -5.1439      2.00000
     96      -5.0657      2.00000
     97      -4.9869      2.00000
     98      -4.9591      2.00000
     99      -4.8246      2.00000
    100      -4.7702      2.00000
    101      -4.7550      2.00000
    102      -4.6331      2.00000
    103      -4.5856      2.00000
    104      -4.5693      2.00000
    105      -4.5183      2.00000
    106      -4.4825      2.00000
    107      -4.4394      2.00000
    108      -4.4194      2.00000
    109      -4.2607      2.00000
    110      -4.2433      2.00000
    111      -4.2033      2.00000
    112      -4.1352      2.00000
    113      -4.0991      2.00000
    114      -3.8957      2.00000
    115      -3.7724      2.00000
    116      -3.7672      2.00000
    117      -3.7466      2.00000
    118      -3.3497      2.00000
    119      -2.9816      2.00000
    120      -2.8442      2.00000
    121      -2.8104      2.00000
    122      -2.7220      2.00000
    123      -2.6725      2.00000
    124      -2.6624      2.00000
    125      -2.5900      2.00000
    126      -2.5057      2.00000
    127      -2.4782      2.00000
    128      -2.4454      2.00000
    129      -2.3623      2.00000
    130      -2.3138      2.00000
    131      -2.2931      2.00000
    132      -2.2885      2.00000
    133      -2.2013      2.00000
    134      -2.1676      2.00000
    135      -2.1072      2.00000
    136      -2.0878      2.00000
    137      -2.0750      2.00000
    138      -2.0554      2.00000
    139      -1.8716      2.00000
    140      -1.8626      2.00000
    141      -1.8262      2.00000
    142      -1.6533      2.00000
    143      -1.6414      2.00000
    144      -1.6302      2.00000
    145      -1.3524      2.00000
    146      -1.3068      2.00000
    147      -1.3055      2.00000
    148      -1.2425      2.00000
    149      -1.2414      2.00000
    150      -1.2138      2.00000
    151      -1.1645      2.00000
    152      -1.0577      2.00000
    153      -1.0270      2.00001
    154      -0.8158      2.06829
    155      -0.7470      1.87080
    156      -0.6972      1.23160
    157       3.5912      0.00000
    158       3.6307      0.00000
    159       3.6916      0.00000
    160       3.7627      0.00000
    161       3.7835      0.00000
    162       3.8889      0.00000
    163       4.0237      0.00000
    164       4.0726      0.00000
    165       4.1113      0.00000
    166       4.1280      0.00000
    167       4.2124      0.00000
    168       4.3922      0.00000
    169       4.6194      0.00000
    170       5.1040      0.00000
    171       5.7014      0.00000
    172       5.8612      0.00000
    173       6.0740      0.00000
    174       6.1390      0.00000
    175       6.3194      0.00000
    176       6.3985      0.00000
    177       6.5799      0.00000
    178       6.5970      0.00000
    179       6.7144      0.00000
    180       6.7670      0.00000
    181       6.8680      0.00000
    182       7.1124      0.00000
    183       7.1318      0.00000
    184       7.4115      0.00000
    185       7.4697      0.00000
    186       7.6088      0.00000
    187       7.7296      0.00000
    188       7.7436      0.00000
    189       7.8674      0.00000
    190       7.9212      0.00000
    191       8.0119      0.00000
    192       8.2312      0.00000
    193       8.2323      0.00000
    194       8.2648      0.00000
    195       8.3173      0.00000
    196       8.4374      0.00000
    197       8.5584      0.00000
    198       8.7080      0.00000
    199       8.7359      0.00000
    200       8.7646      0.00000
    201       8.9241      0.00000
    202       9.0860      0.00000
    203       9.2595      0.00000
    204       9.2757      0.00000
    205       9.2802      0.00000
    206       9.3791      0.00000
    207       9.4437      0.00000
    208       9.5965      0.00000
    209       9.7449      0.00000
    210       9.7475      0.00000
    211       9.7597      0.00000
    212       9.9040      0.00000
    213       9.9970      0.00000
    214      10.1733      0.00000
    215      10.1801      0.00000
    216      10.1926      0.00000

 k-point     2 :       0.3333    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0445      2.00000
      2     -22.0062      2.00000
      3     -21.9845      2.00000
      4     -21.9619      2.00000
      5     -21.8578      2.00000
      6     -21.8518      2.00000
      7     -21.8393      2.00000
      8     -21.8264      2.00000
      9     -21.8069      2.00000
     10     -21.7991      2.00000
     11     -21.7791      2.00000
     12     -21.7693      2.00000
     13     -20.0411      2.00000
     14     -20.0369      2.00000
     15     -20.0320      2.00000
     16     -20.0283      2.00000
     17     -19.8050      2.00000
     18     -19.7618      2.00000
     19     -19.7147      2.00000
     20     -19.6924      2.00000
     21     -19.5788      2.00000
     22     -19.5609      2.00000
     23     -19.5527      2.00000
     24     -19.5392      2.00000
     25     -19.5144      2.00000
     26     -19.4874      2.00000
     27     -19.4711      2.00000
     28     -19.4693      2.00000
     29     -14.4710      2.00000
     30     -14.4668      2.00000
     31     -14.4631      2.00000
     32     -14.4588      2.00000
     33      -9.9217      2.00000
     34      -9.8916      2.00000
     35      -9.8390      2.00000
     36      -9.8101      2.00000
     37      -9.7188      2.00000
     38      -9.6561      2.00000
     39      -9.6422      2.00000
     40      -9.6179      2.00000
     41      -9.2388      2.00000
     42      -9.1810      2.00000
     43      -9.0569      2.00000
     44      -9.0244      2.00000
     45      -8.6136      2.00000
     46      -8.6035      2.00000
     47      -8.5872      2.00000
     48      -8.5772      2.00000
     49      -8.4785      2.00000
     50      -8.4171      2.00000
     51      -8.3000      2.00000
     52      -8.2603      2.00000
     53      -8.2443      2.00000
     54      -8.1892      2.00000
     55      -8.1104      2.00000
     56      -7.9653      2.00000
     57      -7.5920      2.00000
     58      -7.5279      2.00000
     59      -7.4541      2.00000
     60      -7.4196      2.00000
     61      -7.4166      2.00000
     62      -7.3919      2.00000
     63      -7.3853      2.00000
     64      -7.3543      2.00000
     65      -7.1421      2.00000
     66      -7.1305      2.00000
     67      -7.0806      2.00000
     68      -7.0561      2.00000
     69      -6.7852      2.00000
     70      -6.7303      2.00000
     71      -6.6864      2.00000
     72      -6.6373      2.00000
     73      -6.5887      2.00000
     74      -6.5613      2.00000
     75      -6.4214      2.00000
     76      -6.3961      2.00000
     77      -6.3032      2.00000
     78      -6.2466      2.00000
     79      -6.2120      2.00000
     80      -6.1384      2.00000
     81      -5.9831      2.00000
     82      -5.8489      2.00000
     83      -5.8426      2.00000
     84      -5.7283      2.00000
     85      -5.6909      2.00000
     86      -5.6158      2.00000
     87      -5.5829      2.00000
     88      -5.5570      2.00000
     89      -5.5074      2.00000
     90      -5.4911      2.00000
     91      -5.4285      2.00000
     92      -5.4162      2.00000
     93      -5.1968      2.00000
     94      -5.1597      2.00000
     95      -5.1483      2.00000
     96      -5.0745      2.00000
     97      -4.8652      2.00000
     98      -4.8113      2.00000
     99      -4.7853      2.00000
    100      -4.6900      2.00000
    101      -4.6793      2.00000
    102      -4.6269      2.00000
    103      -4.6241      2.00000
    104      -4.5687      2.00000
    105      -4.5658      2.00000
    106      -4.5118      2.00000
    107      -4.4953      2.00000
    108      -4.4377      2.00000
    109      -4.2508      2.00000
    110      -4.2291      2.00000
    111      -4.1598      2.00000
    112      -4.1432      2.00000
    113      -4.1032      2.00000
    114      -4.0447      2.00000
    115      -4.0237      2.00000
    116      -3.9780      2.00000
    117      -3.6304      2.00000
    118      -3.2883      2.00000
    119      -3.2716      2.00000
    120      -3.1066      2.00000
    121      -2.6442      2.00000
    122      -2.6435      2.00000
    123      -2.5938      2.00000
    124      -2.5394      2.00000
    125      -2.4777      2.00000
    126      -2.4326      2.00000
    127      -2.4022      2.00000
    128      -2.3964      2.00000
    129      -2.3098      2.00000
    130      -2.2710      2.00000
    131      -2.2388      2.00000
    132      -2.2013      2.00000
    133      -2.1930      2.00000
    134      -2.1647      2.00000
    135      -2.1417      2.00000
    136      -2.1205      2.00000
    137      -2.0772      2.00000
    138      -2.0125      2.00000
    139      -1.9737      2.00000
    140      -1.8607      2.00000
    141      -1.8538      2.00000
    142      -1.7268      2.00000
    143      -1.6660      2.00000
    144      -1.6581      2.00000
    145      -1.3639      2.00000
    146      -1.2949      2.00000
    147      -1.2853      2.00000
    148      -1.2709      2.00000
    149      -1.1886      2.00000
    150      -1.1792      2.00000
    151      -1.0915      2.00000
    152      -1.0396      2.00001
    153      -0.9928      2.00011
    154      -0.9060      2.00722
    155      -0.8503      2.03982
    156      -0.8219      2.06463
    157       3.6019      0.00000
    158       3.6734      0.00000
    159       3.7479      0.00000
    160       3.8144      0.00000
    161       3.8487      0.00000
    162       3.8714      0.00000
    163       3.9501      0.00000
    164       3.9857      0.00000
    165       4.0921      0.00000
    166       4.1533      0.00000
    167       4.2198      0.00000
    168       4.3341      0.00000
    169       4.8233      0.00000
    170       5.2868      0.00000
    171       5.2948      0.00000
    172       5.6489      0.00000
    173       6.0294      0.00000
    174       6.0920      0.00000
    175       6.2626      0.00000
    176       6.3028      0.00000
    177       6.5869      0.00000
    178       6.6034      0.00000
    179       6.7448      0.00000
    180       6.8540      0.00000
    181       6.9327      0.00000
    182       7.0517      0.00000
    183       7.1401      0.00000
    184       7.2957      0.00000
    185       7.4437      0.00000
    186       7.5845      0.00000
    187       7.6254      0.00000
    188       7.8730      0.00000
    189       7.9657      0.00000
    190       7.9945      0.00000
    191       8.1635      0.00000
    192       8.1980      0.00000
    193       8.3441      0.00000
    194       8.4214      0.00000
    195       8.4643      0.00000
    196       8.5280      0.00000
    197       8.6289      0.00000
    198       8.7017      0.00000
    199       8.7906      0.00000
    200       8.9023      0.00000
    201       9.0009      0.00000
    202       9.1242      0.00000
    203       9.1631      0.00000
    204       9.2232      0.00000
    205       9.2469      0.00000
    206       9.2980      0.00000
    207       9.3238      0.00000
    208       9.5382      0.00000
    209       9.6534      0.00000
    210       9.7179      0.00000
    211       9.9649      0.00000
    212      10.0216      0.00000
    213      10.0674      0.00000
    214      10.0998      0.00000
    215      10.1431      0.00000
    216      10.1590      0.00000

 k-point     3 :       0.0000    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0403      2.00000
      2     -22.0137      2.00000
      3     -21.9366      2.00000
      4     -21.9310      2.00000
      5     -21.8983      2.00000
      6     -21.8939      2.00000
      7     -21.8350      2.00000
      8     -21.8219      2.00000
      9     -21.8028      2.00000
     10     -21.7982      2.00000
     11     -21.7874      2.00000
     12     -21.7718      2.00000
     13     -20.0393      2.00000
     14     -20.0356      2.00000
     15     -20.0306      2.00000
     16     -20.0274      2.00000
     17     -19.8145      2.00000
     18     -19.7805      2.00000
     19     -19.6557      2.00000
     20     -19.6486      2.00000
     21     -19.6366      2.00000
     22     -19.6333      2.00000
     23     -19.5377      2.00000
     24     -19.5316      2.00000
     25     -19.4940      2.00000
     26     -19.4779      2.00000
     27     -19.4712      2.00000
     28     -19.4682      2.00000
     29     -14.4709      2.00000
     30     -14.4666      2.00000
     31     -14.4631      2.00000
     32     -14.4588      2.00000
     33      -9.8463      2.00000
     34      -9.7946      2.00000
     35      -9.7738      2.00000
     36      -9.7080      2.00000
     37      -9.6737      2.00000
     38      -9.6379      2.00000
     39      -9.5722      2.00000
     40      -9.5271      2.00000
     41      -9.4221      2.00000
     42      -9.2912      2.00000
     43      -9.2437      2.00000
     44      -9.2037      2.00000
     45      -8.7085      2.00000
     46      -8.6963      2.00000
     47      -8.5789      2.00000
     48      -8.5734      2.00000
     49      -8.4451      2.00000
     50      -8.4300      2.00000
     51      -8.2655      2.00000
     52      -8.2572      2.00000
     53      -8.2113      2.00000
     54      -8.1838      2.00000
     55      -8.0543      2.00000
     56      -7.9374      2.00000
     57      -7.5548      2.00000
     58      -7.5185      2.00000
     59      -7.4886      2.00000
     60      -7.4614      2.00000
     61      -7.4235      2.00000
     62      -7.3828      2.00000
     63      -7.3587      2.00000
     64      -7.3409      2.00000
     65      -7.1028      2.00000
     66      -7.0977      2.00000
     67      -7.0732      2.00000
     68      -7.0368      2.00000
     69      -6.7315      2.00000
     70      -6.6770      2.00000
     71      -6.6707      2.00000
     72      -6.6217      2.00000
     73      -6.5976      2.00000
     74      -6.5850      2.00000
     75      -6.4883      2.00000
     76      -6.4852      2.00000
     77      -6.3042      2.00000
     78      -6.2999      2.00000
     79      -6.2254      2.00000
     80      -6.2165      2.00000
     81      -6.0016      2.00000
     82      -5.9218      2.00000
     83      -5.7769      2.00000
     84      -5.7510      2.00000
     85      -5.6547      2.00000
     86      -5.5924      2.00000
     87      -5.5794      2.00000
     88      -5.5479      2.00000
     89      -5.5100      2.00000
     90      -5.4601      2.00000
     91      -5.4118      2.00000
     92      -5.3711      2.00000
     93      -5.2142      2.00000
     94      -5.1961      2.00000
     95      -5.1027      2.00000
     96      -5.0947      2.00000
     97      -4.8529      2.00000
     98      -4.8307      2.00000
     99      -4.7709      2.00000
    100      -4.7229      2.00000
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    102      -4.6623      2.00000
    103      -4.6136      2.00000
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    106      -4.5128      2.00000
    107      -4.4854      2.00000
    108      -4.4494      2.00000
    109      -4.2616      2.00000
    110      -4.2406      2.00000
    111      -4.2061      2.00000
    112      -4.2028      2.00000
    113      -4.1594      2.00000
    114      -4.0606      2.00000
    115      -4.0583      2.00000
    116      -4.0020      2.00000
    117      -3.4908      2.00000
    118      -3.2128      2.00000
    119      -3.0639      2.00000
    120      -2.9913      2.00000
    121      -2.6191      2.00000
    122      -2.6136      2.00000
    123      -2.5448      2.00000
    124      -2.5342      2.00000
    125      -2.4466      2.00000
    126      -2.4229      2.00000
    127      -2.4098      2.00000
    128      -2.3040      2.00000
    129      -2.3019      2.00000
    130      -2.2627      2.00000
    131      -2.2489      2.00000
    132      -2.1933      2.00000
    133      -2.1839      2.00000
    134      -2.1634      2.00000
    135      -2.1171      2.00000
    136      -2.1042      2.00000
    137      -2.0175      2.00000
    138      -2.0167      2.00000
    139      -1.9468      2.00000
    140      -1.9202      2.00000
    141      -1.8353      2.00000
    142      -1.8175      2.00000
    143      -1.7743      2.00000
    144      -1.7218      2.00000
    145      -1.4766      2.00000
    146      -1.4476      2.00000
    147      -1.2745      2.00000
    148      -1.2666      2.00000
    149      -1.1788      2.00000
    150      -1.1455      2.00000
    151      -1.0645      2.00000
    152      -1.0284      2.00001
    153      -1.0066      2.00005
    154      -0.8852      2.01508
    155      -0.8642      2.02828
    156      -0.8229      2.06390
    157       3.5471      0.00000
    158       3.5722      0.00000
    159       3.7208      0.00000
    160       3.7615      0.00000
    161       3.8032      0.00000
    162       3.8596      0.00000
    163       3.9227      0.00000
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    165       4.1960      0.00000
    166       4.2079      0.00000
    167       4.2908      0.00000
    168       4.3674      0.00000
    169       4.9106      0.00000
    170       5.3492      0.00000
    171       5.5834      0.00000
    172       5.7682      0.00000
    173       6.0288      0.00000
    174       6.1445      0.00000
    175       6.1573      0.00000
    176       6.3174      0.00000
    177       6.3359      0.00000
    178       6.4106      0.00000
    179       6.5727      0.00000
    180       6.7100      0.00000
    181       6.9492      0.00000
    182       6.9759      0.00000
    183       7.1230      0.00000
    184       7.1965      0.00000
    185       7.6621      0.00000
    186       7.6812      0.00000
    187       7.8118      0.00000
    188       7.9211      0.00000
    189       7.9340      0.00000
    190       8.0563      0.00000
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    192       8.1271      0.00000
    193       8.2224      0.00000
    194       8.2398      0.00000
    195       8.3934      0.00000
    196       8.5066      0.00000
    197       8.5409      0.00000
    198       8.6672      0.00000
    199       8.8128      0.00000
    200       8.8992      0.00000
    201       8.9015      0.00000
    202       9.0834      0.00000
    203       9.1811      0.00000
    204       9.2049      0.00000
    205       9.2534      0.00000
    206       9.4723      0.00000
    207       9.5543      0.00000
    208       9.6823      0.00000
    209       9.7512      0.00000
    210       9.8046      0.00000
    211       9.8849      0.00000
    212       9.9220      0.00000
    213       9.9908      0.00000
    214      10.0904      0.00000
    215      10.1254      0.00000
    216      10.2170      0.00000

 k-point     4 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0185      2.00000
      2     -21.9959      2.00000
      3     -21.9676      2.00000
      4     -21.9542      2.00000
      5     -21.8784      2.00000
      6     -21.8746      2.00000
      7     -21.8457      2.00000
      8     -21.8323      2.00000
      9     -21.8109      2.00000
     10     -21.8012      2.00000
     11     -21.7840      2.00000
     12     -21.7728      2.00000
     13     -20.0385      2.00000
     14     -20.0360      2.00000
     15     -20.0302      2.00000
     16     -20.0276      2.00000
     17     -19.7797      2.00000
     18     -19.7518      2.00000
     19     -19.7009      2.00000
     20     -19.6849      2.00000
     21     -19.6042      2.00000
     22     -19.5992      2.00000
     23     -19.5506      2.00000
     24     -19.5422      2.00000
     25     -19.5039      2.00000
     26     -19.5003      2.00000
     27     -19.4664      2.00000
     28     -19.4621      2.00000
     29     -14.4700      2.00000
     30     -14.4673      2.00000
     31     -14.4622      2.00000
     32     -14.4594      2.00000
     33      -9.8371      2.00000
     34      -9.8049      2.00000
     35      -9.7552      2.00000
     36      -9.7175      2.00000
     37      -9.6384      2.00000
     38      -9.6258      2.00000
     39      -9.5844      2.00000
     40      -9.5588      2.00000
     41      -9.3845      2.00000
     42      -9.2975      2.00000
     43      -9.2649      2.00000
     44      -9.2205      2.00000
     45      -8.7186      2.00000
     46      -8.7063      2.00000
     47      -8.5839      2.00000
     48      -8.5763      2.00000
     49      -8.4114      2.00000
     50      -8.3605      2.00000
     51      -8.3029      2.00000
     52      -8.2776      2.00000
     53      -8.2115      2.00000
     54      -8.1336      2.00000
     55      -8.1131      2.00000
     56      -7.9868      2.00000
     57      -7.5378      2.00000
     58      -7.5199      2.00000
     59      -7.4929      2.00000
     60      -7.4701      2.00000
     61      -7.3989      2.00000
     62      -7.3801      2.00000
     63      -7.3593      2.00000
     64      -7.3459      2.00000
     65      -7.0958      2.00000
     66      -7.0894      2.00000
     67      -7.0790      2.00000
     68      -7.0463      2.00000
     69      -6.7531      2.00000
     70      -6.6896      2.00000
     71      -6.6796      2.00000
     72      -6.6441      2.00000
     73      -6.5735      2.00000
     74      -6.5571      2.00000
     75      -6.4756      2.00000
     76      -6.4302      2.00000
     77      -6.3180      2.00000
     78      -6.3108      2.00000
     79      -6.2445      2.00000
     80      -6.2007      2.00000
     81      -5.9878      2.00000
     82      -5.9276      2.00000
     83      -5.8102      2.00000
     84      -5.7793      2.00000
     85      -5.6407      2.00000
     86      -5.6090      2.00000
     87      -5.5748      2.00000
     88      -5.5403      2.00000
     89      -5.5023      2.00000
     90      -5.4840      2.00000
     91      -5.4166      2.00000
     92      -5.3642      2.00000
     93      -5.2248      2.00000
     94      -5.1642      2.00000
     95      -5.1191      2.00000
     96      -5.1047      2.00000
     97      -4.8881      2.00000
     98      -4.8300      2.00000
     99      -4.7759      2.00000
    100      -4.7387      2.00000
    101      -4.6967      2.00000
    102      -4.6694      2.00000
    103      -4.6256      2.00000
    104      -4.6130      2.00000
    105      -4.5836      2.00000
    106      -4.5140      2.00000
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    110      -4.2481      2.00000
    111      -4.2405      2.00000
    112      -4.2165      2.00000
    113      -4.1149      2.00000
    114      -4.0409      2.00000
    115      -4.0110      2.00000
    116      -3.8816      2.00000
    117      -3.3347      2.00000
    118      -3.1306      2.00000
    119      -2.9355      2.00000
    120      -2.8799      2.00000
    121      -2.8044      2.00000
    122      -2.7654      2.00000
    123      -2.6237      2.00000
    124      -2.5359      2.00000
    125      -2.4784      2.00000
    126      -2.4244      2.00000
    127      -2.3656      2.00000
    128      -2.3325      2.00000
    129      -2.2978      2.00000
    130      -2.2730      2.00000
    131      -2.2435      2.00000
    132      -2.2132      2.00000
    133      -2.1744      2.00000
    134      -2.1123      2.00000
    135      -2.0777      2.00000
    136      -2.0479      2.00000
    137      -2.0136      2.00000
    138      -1.9929      2.00000
    139      -1.9586      2.00000
    140      -1.9278      2.00000
    141      -1.8619      2.00000
    142      -1.7999      2.00000
    143      -1.7542      2.00000
    144      -1.7388      2.00000
    145      -1.4831      2.00000
    146      -1.4479      2.00000
    147      -1.3475      2.00000
    148      -1.2874      2.00000
    149      -1.2338      2.00000
    150      -1.1691      2.00000
    151      -1.1338      2.00000
    152      -1.1051      2.00000
    153      -0.9551      2.00083
    154      -0.8927      2.01171
    155      -0.8306      2.05781
    156      -0.7746      2.02688
    157       3.5948      0.00000
    158       3.6398      0.00000
    159       3.7016      0.00000
    160       3.7624      0.00000
    161       3.8254      0.00000
    162       3.8752      0.00000
    163       3.9060      0.00000
    164       3.9465      0.00000
    165       4.1290      0.00000
    166       4.2186      0.00000
    167       4.2617      0.00000
    168       4.3308      0.00000
    169       5.0678      0.00000
    170       5.4355      0.00000
    171       5.5033      0.00000
    172       5.7120      0.00000
    173       5.8466      0.00000
    174       5.9912      0.00000
    175       6.0470      0.00000
    176       6.1654      0.00000
    177       6.3455      0.00000
    178       6.3972      0.00000
    179       6.4612      0.00000
    180       6.6040      0.00000
    181       7.0555      0.00000
    182       7.1067      0.00000
    183       7.2675      0.00000
    184       7.3407      0.00000
    185       7.6654      0.00000
    186       7.7624      0.00000
    187       7.8543      0.00000
    188       7.9508      0.00000
    189       8.0368      0.00000
    190       8.0698      0.00000
    191       8.1404      0.00000
    192       8.2206      0.00000
    193       8.3417      0.00000
    194       8.3686      0.00000
    195       8.4285      0.00000
    196       8.4785      0.00000
    197       8.6125      0.00000
    198       8.6654      0.00000
    199       8.8266      0.00000
    200       8.9434      0.00000
    201       9.0522      0.00000
    202       9.1139      0.00000
    203       9.1677      0.00000
    204       9.2756      0.00000
    205       9.3039      0.00000
    206       9.4127      0.00000
    207       9.5104      0.00000
    208       9.5711      0.00000
    209       9.6619      0.00000
    210       9.7466      0.00000
    211       9.8158      0.00000
    212       9.9005      0.00000
    213       9.9875      0.00000
    214      10.0321      0.00000
    215      10.1084      0.00000
    216      10.1507      0.00000

 k-point     5 :      -0.3333   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.0445      2.00000
      2     -22.0062      2.00000
      3     -21.9845      2.00000
      4     -21.9618      2.00000
      5     -21.8581      2.00000
      6     -21.8514      2.00000
      7     -21.8389      2.00000
      8     -21.8271      2.00000
      9     -21.8069      2.00000
     10     -21.7986      2.00000
     11     -21.7793      2.00000
     12     -21.7693      2.00000
     13     -20.0414      2.00000
     14     -20.0367      2.00000
     15     -20.0317      2.00000
     16     -20.0284      2.00000
     17     -19.8051      2.00000
     18     -19.7618      2.00000
     19     -19.7146      2.00000
     20     -19.6925      2.00000
     21     -19.5787      2.00000
     22     -19.5611      2.00000
     23     -19.5528      2.00000
     24     -19.5390      2.00000
     25     -19.5143      2.00000
     26     -19.4876      2.00000
     27     -19.4712      2.00000
     28     -19.4692      2.00000
     29     -14.4710      2.00000
     30     -14.4667      2.00000
     31     -14.4631      2.00000
     32     -14.4589      2.00000
     33      -9.9216      2.00000
     34      -9.8918      2.00000
     35      -9.8388      2.00000
     36      -9.8101      2.00000
     37      -9.7184      2.00000
     38      -9.6566      2.00000
     39      -9.6430      2.00000
     40      -9.6171      2.00000
     41      -9.2388      2.00000
     42      -9.1807      2.00000
     43      -9.0573      2.00000
     44      -9.0243      2.00000
     45      -8.6132      2.00000
     46      -8.6043      2.00000
     47      -8.5879      2.00000
     48      -8.5765      2.00000
     49      -8.4773      2.00000
     50      -8.4183      2.00000
     51      -8.3013      2.00000
     52      -8.2579      2.00000
     53      -8.2420      2.00000
     54      -8.1912      2.00000
     55      -8.1119      2.00000
     56      -7.9646      2.00000
     57      -7.5912      2.00000
     58      -7.5298      2.00000
     59      -7.4525      2.00000
     60      -7.4202      2.00000
     61      -7.4175      2.00000
     62      -7.3925      2.00000
     63      -7.3846      2.00000
     64      -7.3529      2.00000
     65      -7.1440      2.00000
     66      -7.1293      2.00000
     67      -7.0785      2.00000
     68      -7.0579      2.00000
     69      -6.7844      2.00000
     70      -6.7324      2.00000
     71      -6.6836      2.00000
     72      -6.6384      2.00000
     73      -6.5889      2.00000
     74      -6.5627      2.00000
     75      -6.4212      2.00000
     76      -6.3935      2.00000
     77      -6.3061      2.00000
     78      -6.2449      2.00000
     79      -6.2119      2.00000
     80      -6.1384      2.00000
     81      -5.9830      2.00000
     82      -5.8500      2.00000
     83      -5.8430      2.00000
     84      -5.7271      2.00000
     85      -5.6903      2.00000
     86      -5.6166      2.00000
     87      -5.5831      2.00000
     88      -5.5577      2.00000
     89      -5.5073      2.00000
     90      -5.4903      2.00000
     91      -5.4281      2.00000
     92      -5.4167      2.00000
     93      -5.1934      2.00000
     94      -5.1629      2.00000
     95      -5.1488      2.00000
     96      -5.0740      2.00000
     97      -4.8649      2.00000
     98      -4.8111      2.00000
     99      -4.7859      2.00000
    100      -4.6897      2.00000
    101      -4.6796      2.00000
    102      -4.6271      2.00000
    103      -4.6240      2.00000
    104      -4.5686      2.00000
    105      -4.5658      2.00000
    106      -4.5117      2.00000
    107      -4.4952      2.00000
    108      -4.4379      2.00000
    109      -4.2510      2.00000
    110      -4.2288      2.00000
    111      -4.1586      2.00000
    112      -4.1442      2.00000
    113      -4.1035      2.00000
    114      -4.0446      2.00000
    115      -4.0239      2.00000
    116      -3.9779      2.00000
    117      -3.6303      2.00000
    118      -3.2886      2.00000
    119      -3.2712      2.00000
    120      -3.1070      2.00000
    121      -2.6459      2.00000
    122      -2.6413      2.00000
    123      -2.5913      2.00000
    124      -2.5412      2.00000
    125      -2.4796      2.00000
    126      -2.4329      2.00000
    127      -2.3999      2.00000
    128      -2.3966      2.00000
    129      -2.3102      2.00000
    130      -2.2704      2.00000
    131      -2.2422      2.00000
    132      -2.1988      2.00000
    133      -2.1939      2.00000
    134      -2.1620      2.00000
    135      -2.1455      2.00000
    136      -2.1182      2.00000
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    138      -2.0138      2.00000
    139      -1.9759      2.00000
    140      -1.8596      2.00000
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    142      -1.7253      2.00000
    143      -1.6645      2.00000
    144      -1.6599      2.00000
    145      -1.3646      2.00000
    146      -1.2937      2.00000
    147      -1.2849      2.00000
    148      -1.2707      2.00000
    149      -1.1883      2.00000
    150      -1.1805      2.00000
    151      -1.0923      2.00000
    152      -1.0400      2.00001
    153      -0.9918      2.00012
    154      -0.9055      2.00736
    155      -0.8507      2.03951
    156      -0.8219      2.06459
    157       3.6023      0.00000
    158       3.6735      0.00000
    159       3.7466      0.00000
    160       3.8153      0.00000
    161       3.8489      0.00000
    162       3.8710      0.00000
    163       3.9509      0.00000
    164       3.9853      0.00000
    165       4.0915      0.00000
    166       4.1532      0.00000
    167       4.2205      0.00000
    168       4.3341      0.00000
    169       4.8233      0.00000
    170       5.2865      0.00000
    171       5.2943      0.00000
    172       5.6497      0.00000
    173       6.0306      0.00000
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    179       6.7471      0.00000
    180       6.8538      0.00000
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    182       7.0511      0.00000
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    184       7.2966      0.00000
    185       7.4426      0.00000
    186       7.5842      0.00000
    187       7.6272      0.00000
    188       7.8730      0.00000
    189       7.9650      0.00000
    190       7.9949      0.00000
    191       8.1627      0.00000
    192       8.1966      0.00000
    193       8.3443      0.00000
    194       8.4214      0.00000
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    198       8.7011      0.00000
    199       8.7923      0.00000
    200       8.9025      0.00000
    201       9.0017      0.00000
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    203       9.1606      0.00000
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    206       9.2977      0.00000
    207       9.3240      0.00000
    208       9.5388      0.00000
    209       9.6538      0.00000
    210       9.7183      0.00000
    211       9.9633      0.00000
    212      10.0200      0.00000
    213      10.0679      0.00000
    214      10.0987      0.00000
    215      10.1429      0.00000
    216      10.1594      0.00000

 k-point     6 :      -0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0186      2.00000
      2     -21.9957      2.00000
      3     -21.9677      2.00000
      4     -21.9541      2.00000
      5     -21.8781      2.00000
      6     -21.8752      2.00000
      7     -21.8440      2.00000
      8     -21.8340      2.00000
      9     -21.8110      2.00000
     10     -21.8015      2.00000
     11     -21.7824      2.00000
     12     -21.7738      2.00000
     13     -20.0386      2.00000
     14     -20.0359      2.00000
     15     -20.0302      2.00000
     16     -20.0276      2.00000
     17     -19.7797      2.00000
     18     -19.7517      2.00000
     19     -19.7011      2.00000
     20     -19.6847      2.00000
     21     -19.6041      2.00000
     22     -19.5994      2.00000
     23     -19.5508      2.00000
     24     -19.5418      2.00000
     25     -19.5035      2.00000
     26     -19.5007      2.00000
     27     -19.4670      2.00000
     28     -19.4616      2.00000
     29     -14.4700      2.00000
     30     -14.4673      2.00000
     31     -14.4622      2.00000
     32     -14.4594      2.00000
     33      -9.8373      2.00000
     34      -9.8046      2.00000
     35      -9.7555      2.00000
     36      -9.7172      2.00000
     37      -9.6375      2.00000
     38      -9.6281      2.00000
     39      -9.5827      2.00000
     40      -9.5594      2.00000
     41      -9.3844      2.00000
     42      -9.2977      2.00000
     43      -9.2644      2.00000
     44      -9.2209      2.00000
     45      -8.7181      2.00000
     46      -8.7068      2.00000
     47      -8.5849      2.00000
     48      -8.5754      2.00000
     49      -8.4115      2.00000
     50      -8.3612      2.00000
     51      -8.3019      2.00000
     52      -8.2784      2.00000
     53      -8.2092      2.00000
     54      -8.1350      2.00000
     55      -8.1137      2.00000
     56      -7.9866      2.00000
     57      -7.5378      2.00000
     58      -7.5204      2.00000
     59      -7.4927      2.00000
     60      -7.4695      2.00000
     61      -7.4011      2.00000
     62      -7.3758      2.00000
     63      -7.3653      2.00000
     64      -7.3416      2.00000
     65      -7.0983      2.00000
     66      -7.0921      2.00000
     67      -7.0745      2.00000
     68      -7.0464      2.00000
     69      -6.7531      2.00000
     70      -6.6901      2.00000
     71      -6.6776      2.00000
     72      -6.6467      2.00000
     73      -6.5731      2.00000
     74      -6.5557      2.00000
     75      -6.4765      2.00000
     76      -6.4283      2.00000
     77      -6.3234      2.00000
     78      -6.3067      2.00000
     79      -6.2443      2.00000
     80      -6.2012      2.00000
     81      -5.9887      2.00000
     82      -5.9273      2.00000
     83      -5.8104      2.00000
     84      -5.7781      2.00000
     85      -5.6420      2.00000
     86      -5.6066      2.00000
     87      -5.5745      2.00000
     88      -5.5412      2.00000
     89      -5.5028      2.00000
     90      -5.4840      2.00000
     91      -5.4161      2.00000
     92      -5.3653      2.00000
     93      -5.2229      2.00000
     94      -5.1658      2.00000
     95      -5.1200      2.00000
     96      -5.1039      2.00000
     97      -4.8885      2.00000
     98      -4.8297      2.00000
     99      -4.7764      2.00000
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    110      -4.2485      2.00000
    111      -4.2408      2.00000
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    113      -4.1151      2.00000
    114      -4.0411      2.00000
    115      -4.0106      2.00000
    116      -3.8815      2.00000
    117      -3.3343      2.00000
    118      -3.1312      2.00000
    119      -2.9353      2.00000
    120      -2.8807      2.00000
    121      -2.8047      2.00000
    122      -2.7647      2.00000
    123      -2.6220      2.00000
    124      -2.5374      2.00000
    125      -2.4794      2.00000
    126      -2.4237      2.00000
    127      -2.3660      2.00000
    128      -2.3337      2.00000
    129      -2.2979      2.00000
    130      -2.2718      2.00000
    131      -2.2449      2.00000
    132      -2.2105      2.00000
    133      -2.1741      2.00000
    134      -2.1129      2.00000
    135      -2.0777      2.00000
    136      -2.0482      2.00000
    137      -2.0121      2.00000
    138      -1.9906      2.00000
    139      -1.9627      2.00000
    140      -1.9276      2.00000
    141      -1.8610      2.00000
    142      -1.7997      2.00000
    143      -1.7554      2.00000
    144      -1.7382      2.00000
    145      -1.4825      2.00000
    146      -1.4488      2.00000
    147      -1.3474      2.00000
    148      -1.2881      2.00000
    149      -1.2335      2.00000
    150      -1.1688      2.00000
    151      -1.1334      2.00000
    152      -1.1047      2.00000
    153      -0.9570      2.00076
    154      -0.8921      2.01196
    155      -0.8299      2.05835
    156      -0.7748      2.02734
    157       3.5950      0.00000
    158       3.6402      0.00000
    159       3.7011      0.00000
    160       3.7617      0.00000
    161       3.8258      0.00000
    162       3.8779      0.00000
    163       3.9020      0.00000
    164       3.9480      0.00000
    165       4.1307      0.00000
    166       4.2135      0.00000
    167       4.2658      0.00000
    168       4.3302      0.00000
    169       5.0680      0.00000
    170       5.4355      0.00000
    171       5.5027      0.00000
    172       5.7118      0.00000
    173       5.8475      0.00000
    174       5.9902      0.00000
    175       6.0469      0.00000
    176       6.1669      0.00000
    177       6.3457      0.00000
    178       6.3967      0.00000
    179       6.4610      0.00000
    180       6.6038      0.00000
    181       7.0566      0.00000
    182       7.1053      0.00000
    183       7.2683      0.00000
    184       7.3403      0.00000
    185       7.6642      0.00000
    186       7.7644      0.00000
    187       7.8527      0.00000
    188       7.9516      0.00000
    189       8.0363      0.00000
    190       8.0691      0.00000
    191       8.1398      0.00000
    192       8.2215      0.00000
    193       8.3407      0.00000
    194       8.3693      0.00000
    195       8.4290      0.00000
    196       8.4791      0.00000
    197       8.6137      0.00000
    198       8.6652      0.00000
    199       8.8271      0.00000
    200       8.9428      0.00000
    201       9.0516      0.00000
    202       9.1136      0.00000
    203       9.1675      0.00000
    204       9.2744      0.00000
    205       9.3042      0.00000
    206       9.4120      0.00000
    207       9.5111      0.00000
    208       9.5733      0.00000
    209       9.6612      0.00000
    210       9.7454      0.00000
    211       9.8157      0.00000
    212       9.8993      0.00000
    213       9.9861      0.00000
    214      10.0351      0.00000
    215      10.1096      0.00000
    216      10.1514      0.00000

 k-point     7 :      -0.0000   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0406      2.00000
      2     -22.0132      2.00000
      3     -21.9366      2.00000
      4     -21.9311      2.00000
      5     -21.9014      2.00000
      6     -21.8917      2.00000
      7     -21.8294      2.00000
      8     -21.8243      2.00000
      9     -21.8085      2.00000
     10     -21.7959      2.00000
     11     -21.7869      2.00000
     12     -21.7713      2.00000
     13     -20.0394      2.00000
     14     -20.0355      2.00000
     15     -20.0306      2.00000
     16     -20.0274      2.00000
     17     -19.8150      2.00000
     18     -19.7796      2.00000
     19     -19.6575      2.00000
     20     -19.6484      2.00000
     21     -19.6384      2.00000
     22     -19.6307      2.00000
     23     -19.5384      2.00000
     24     -19.5269      2.00000
     25     -19.5001      2.00000
     26     -19.4768      2.00000
     27     -19.4700      2.00000
     28     -19.4679      2.00000
     29     -14.4709      2.00000
     30     -14.4666      2.00000
     31     -14.4631      2.00000
     32     -14.4588      2.00000
     33      -9.8453      2.00000
     34      -9.7962      2.00000
     35      -9.7750      2.00000
     36      -9.7058      2.00000
     37      -9.6733      2.00000
     38      -9.6367      2.00000
     39      -9.5753      2.00000
     40      -9.5264      2.00000
     41      -9.4210      2.00000
     42      -9.2925      2.00000
     43      -9.2441      2.00000
     44      -9.2026      2.00000
     45      -8.7085      2.00000
     46      -8.6961      2.00000
     47      -8.5793      2.00000
     48      -8.5736      2.00000
     49      -8.4450      2.00000
     50      -8.4295      2.00000
     51      -8.2645      2.00000
     52      -8.2584      2.00000
     53      -8.2123      2.00000
     54      -8.1830      2.00000
     55      -8.0536      2.00000
     56      -7.9380      2.00000
     57      -7.5548      2.00000
     58      -7.5185      2.00000
     59      -7.4890      2.00000
     60      -7.4614      2.00000
     61      -7.4246      2.00000
     62      -7.3784      2.00000
     63      -7.3622      2.00000
     64      -7.3401      2.00000
     65      -7.1040      2.00000
     66      -7.0977      2.00000
     67      -7.0719      2.00000
     68      -7.0371      2.00000
     69      -6.7327      2.00000
     70      -6.6766      2.00000
     71      -6.6706      2.00000
     72      -6.6215      2.00000
     73      -6.5965      2.00000
     74      -6.5842      2.00000
     75      -6.4903      2.00000
     76      -6.4852      2.00000
     77      -6.3034      2.00000
     78      -6.3006      2.00000
     79      -6.2246      2.00000
     80      -6.2166      2.00000
     81      -6.0027      2.00000
     82      -5.9199      2.00000
     83      -5.7789      2.00000
     84      -5.7499      2.00000
     85      -5.6535      2.00000
     86      -5.5933      2.00000
     87      -5.5815      2.00000
     88      -5.5477      2.00000
     89      -5.5104      2.00000
     90      -5.4595      2.00000
     91      -5.4101      2.00000
     92      -5.3724      2.00000
     93      -5.2131      2.00000
     94      -5.1954      2.00000
     95      -5.1037      2.00000
     96      -5.0948      2.00000
     97      -4.8525      2.00000
     98      -4.8305      2.00000
     99      -4.7710      2.00000
    100      -4.7235      2.00000
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    103      -4.6127      2.00000
    104      -4.5618      2.00000
    105      -4.5478      2.00000
    106      -4.5125      2.00000
    107      -4.4856      2.00000
    108      -4.4494      2.00000
    109      -4.2618      2.00000
    110      -4.2403      2.00000
    111      -4.2059      2.00000
    112      -4.2024      2.00000
    113      -4.1602      2.00000
    114      -4.0603      2.00000
    115      -4.0583      2.00000
    116      -4.0022      2.00000
    117      -3.4910      2.00000
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    121      -2.6188      2.00000
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    123      -2.5443      2.00000
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    125      -2.4473      2.00000
    126      -2.4234      2.00000
    127      -2.4092      2.00000
    128      -2.3034      2.00000
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    131      -2.2489      2.00000
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    135      -2.1165      2.00000
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    139      -1.9452      2.00000
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    147      -1.2752      2.00000
    148      -1.2676      2.00000
    149      -1.1780      2.00000
    150      -1.1444      2.00000
    151      -1.0646      2.00000
    152      -1.0283      2.00001
    153      -1.0069      2.00005
    154      -0.8856      2.01491
    155      -0.8639      2.02848
    156      -0.8230      2.06385
    157       3.5473      0.00000
    158       3.5720      0.00000
    159       3.7218      0.00000
    160       3.7603      0.00000
    161       3.8020      0.00000
    162       3.8608      0.00000
    163       3.9228      0.00000
    164       3.9588      0.00000
    165       4.1976      0.00000
    166       4.2068      0.00000
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    168       4.3683      0.00000
    169       4.9106      0.00000
    170       5.3493      0.00000
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    172       5.7682      0.00000
    173       6.0288      0.00000
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    179       6.5730      0.00000
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    181       6.9487      0.00000
    182       6.9757      0.00000
    183       7.1232      0.00000
    184       7.1965      0.00000
    185       7.6627      0.00000
    186       7.6813      0.00000
    187       7.8114      0.00000
    188       7.9208      0.00000
    189       7.9329      0.00000
    190       8.0563      0.00000
    191       8.0919      0.00000
    192       8.1274      0.00000
    193       8.2220      0.00000
    194       8.2397      0.00000
    195       8.3938      0.00000
    196       8.5062      0.00000
    197       8.5415      0.00000
    198       8.6671      0.00000
    199       8.8131      0.00000
    200       8.8987      0.00000
    201       8.9011      0.00000
    202       9.0846      0.00000
    203       9.1813      0.00000
    204       9.2044      0.00000
    205       9.2536      0.00000
    206       9.4718      0.00000
    207       9.5549      0.00000
    208       9.6834      0.00000
    209       9.7504      0.00000
    210       9.8051      0.00000
    211       9.8839      0.00000
    212       9.9226      0.00000
    213       9.9910      0.00000
    214      10.0895      0.00000
    215      10.1249      0.00000
    216      10.2170      0.00000

 k-point     8 :       0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0188      2.00000
      2     -21.9952      2.00000
      3     -21.9681      2.00000
      4     -21.9539      2.00000
      5     -21.8800      2.00000
      6     -21.8738      2.00000
      7     -21.8418      2.00000
      8     -21.8348      2.00000
      9     -21.8133      2.00000
     10     -21.8002      2.00000
     11     -21.7822      2.00000
     12     -21.7740      2.00000
     13     -20.0385      2.00000
     14     -20.0359      2.00000
     15     -20.0302      2.00000
     16     -20.0276      2.00000
     17     -19.7801      2.00000
     18     -19.7507      2.00000
     19     -19.7024      2.00000
     20     -19.6842      2.00000
     21     -19.6035      2.00000
     22     -19.6002      2.00000
     23     -19.5489      2.00000
     24     -19.5426      2.00000
     25     -19.5069      2.00000
     26     -19.4981      2.00000
     27     -19.4670      2.00000
     28     -19.4615      2.00000
     29     -14.4700      2.00000
     30     -14.4673      2.00000
     31     -14.4622      2.00000
     32     -14.4594      2.00000
     33      -9.8349      2.00000
     34      -9.8077      2.00000
     35      -9.7570      2.00000
     36      -9.7153      2.00000
     37      -9.6381      2.00000
     38      -9.6235      2.00000
     39      -9.5872      2.00000
     40      -9.5584      2.00000
     41      -9.3838      2.00000
     42      -9.2981      2.00000
     43      -9.2668      2.00000
     44      -9.2187      2.00000
     45      -8.7180      2.00000
     46      -8.7069      2.00000
     47      -8.5842      2.00000
     48      -8.5761      2.00000
     49      -8.4122      2.00000
     50      -8.3596      2.00000
     51      -8.3040      2.00000
     52      -8.2763      2.00000
     53      -8.2115      2.00000
     54      -8.1343      2.00000
     55      -8.1128      2.00000
     56      -7.9867      2.00000
     57      -7.5383      2.00000
     58      -7.5196      2.00000
     59      -7.4933      2.00000
     60      -7.4695      2.00000
     61      -7.4006      2.00000
     62      -7.3757      2.00000
     63      -7.3622      2.00000
     64      -7.3457      2.00000
     65      -7.0982      2.00000
     66      -7.0885      2.00000
     67      -7.0768      2.00000
     68      -7.0470      2.00000
     69      -6.7538      2.00000
     70      -6.6881      2.00000
     71      -6.6803      2.00000
     72      -6.6442      2.00000
     73      -6.5771      2.00000
     74      -6.5545      2.00000
     75      -6.4740      2.00000
     76      -6.4310      2.00000
     77      -6.3195      2.00000
     78      -6.3086      2.00000
     79      -6.2442      2.00000
     80      -6.2015      2.00000
     81      -5.9887      2.00000
     82      -5.9264      2.00000
     83      -5.8119      2.00000
     84      -5.7774      2.00000
     85      -5.6407      2.00000
     86      -5.6103      2.00000
     87      -5.5743      2.00000
     88      -5.5397      2.00000
     89      -5.5031      2.00000
     90      -5.4843      2.00000
     91      -5.4161      2.00000
     92      -5.3632      2.00000
     93      -5.2260      2.00000
     94      -5.1627      2.00000
     95      -5.1202      2.00000
     96      -5.1049      2.00000
     97      -4.8882      2.00000
     98      -4.8299      2.00000
     99      -4.7762      2.00000
    100      -4.7382      2.00000
    101      -4.6968      2.00000
    102      -4.6692      2.00000
    103      -4.6252      2.00000
    104      -4.6131      2.00000
    105      -4.5841      2.00000
    106      -4.5141      2.00000
    107      -4.4628      2.00000
    108      -4.4264      2.00000
    109      -4.2659      2.00000
    110      -4.2481      2.00000
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    114      -4.0404      2.00000
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    116      -3.8816      2.00000
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    122      -2.7645      2.00000
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    124      -2.5362      2.00000
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    134      -2.1128      2.00000
    135      -2.0779      2.00000
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    138      -1.9906      2.00000
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    140      -1.9276      2.00000
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    153      -0.9550      2.00084
    154      -0.8918      2.01206
    155      -0.8313      2.05721
    156      -0.7746      2.02666
    157       3.5948      0.00000
    158       3.6401      0.00000
    159       3.7015      0.00000
    160       3.7621      0.00000
    161       3.8255      0.00000
    162       3.8724      0.00000
    163       3.9072      0.00000
    164       3.9483      0.00000
    165       4.1306      0.00000
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    179       6.4615      0.00000
    180       6.6039      0.00000
    181       7.0556      0.00000
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    183       7.2680      0.00000
    184       7.3399      0.00000
    185       7.6656      0.00000
    186       7.7624      0.00000
    187       7.8541      0.00000
    188       7.9510      0.00000
    189       8.0368      0.00000
    190       8.0695      0.00000
    191       8.1404      0.00000
    192       8.2203      0.00000
    193       8.3414      0.00000
    194       8.3690      0.00000
    195       8.4285      0.00000
    196       8.4789      0.00000
    197       8.6119      0.00000
    198       8.6649      0.00000
    199       8.8269      0.00000
    200       8.9438      0.00000
    201       9.0518      0.00000
    202       9.1143      0.00000
    203       9.1680      0.00000
    204       9.2760      0.00000
    205       9.3040      0.00000
    206       9.4128      0.00000
    207       9.5099      0.00000
    208       9.5709      0.00000
    209       9.6629      0.00000
    210       9.7470      0.00000
    211       9.8148      0.00000
    212       9.8997      0.00000
    213       9.9871      0.00000
    214      10.0331      0.00000
    215      10.1079      0.00000
    216      10.1510      0.00000

 k-point     9 :      -0.3333   -0.3333    0.2500
  band No.  band energies     occupation 
      1     -22.0188      2.00000
      2     -21.9951      2.00000
      3     -21.9683      2.00000
      4     -21.9539      2.00000
      5     -21.8786      2.00000
      6     -21.8754      2.00000
      7     -21.8411      2.00000
      8     -21.8354      2.00000
      9     -21.8124      2.00000
     10     -21.8009      2.00000
     11     -21.7829      2.00000
     12     -21.7733      2.00000
     13     -20.0386      2.00000
     14     -20.0358      2.00000
     15     -20.0301      2.00000
     16     -20.0277      2.00000
     17     -19.7802      2.00000
     18     -19.7506      2.00000
     19     -19.7024      2.00000
     20     -19.6841      2.00000
     21     -19.6034      2.00000
     22     -19.6003      2.00000
     23     -19.5481      2.00000
     24     -19.5433      2.00000
     25     -19.5070      2.00000
     26     -19.4981      2.00000
     27     -19.4663      2.00000
     28     -19.4621      2.00000
     29     -14.4700      2.00000
     30     -14.4673      2.00000
     31     -14.4622      2.00000
     32     -14.4594      2.00000
     33      -9.8351      2.00000
     34      -9.8074      2.00000
     35      -9.7572      2.00000
     36      -9.7150      2.00000
     37      -9.6375      2.00000
     38      -9.6251      2.00000
     39      -9.5860      2.00000
     40      -9.5588      2.00000
     41      -9.3837      2.00000
     42      -9.2984      2.00000
     43      -9.2661      2.00000
     44      -9.2191      2.00000
     45      -8.7187      2.00000
     46      -8.7061      2.00000
     47      -8.5846      2.00000
     48      -8.5758      2.00000
     49      -8.4116      2.00000
     50      -8.3608      2.00000
     51      -8.3029      2.00000
     52      -8.2773      2.00000
     53      -8.2098      2.00000
     54      -8.1350      2.00000
     55      -8.1131      2.00000
     56      -7.9869      2.00000
     57      -7.5385      2.00000
     58      -7.5213      2.00000
     59      -7.4927      2.00000
     60      -7.4681      2.00000
     61      -7.4007      2.00000
     62      -7.3744      2.00000
     63      -7.3668      2.00000
     64      -7.3417      2.00000
     65      -7.0999      2.00000
     66      -7.0916      2.00000
     67      -7.0721      2.00000
     68      -7.0474      2.00000
     69      -6.7532      2.00000
     70      -6.6888      2.00000
     71      -6.6786      2.00000
     72      -6.6466      2.00000
     73      -6.5769      2.00000
     74      -6.5531      2.00000
     75      -6.4756      2.00000
     76      -6.4293      2.00000
     77      -6.3239      2.00000
     78      -6.3057      2.00000
     79      -6.2444      2.00000
     80      -6.2008      2.00000
     81      -5.9891      2.00000
     82      -5.9259      2.00000
     83      -5.8113      2.00000
     84      -5.7782      2.00000
     85      -5.6418      2.00000
     86      -5.6090      2.00000
     87      -5.5732      2.00000
     88      -5.5401      2.00000
     89      -5.5039      2.00000
     90      -5.4846      2.00000
     91      -5.4152      2.00000
     92      -5.3646      2.00000
     93      -5.2242      2.00000
     94      -5.1647      2.00000
     95      -5.1206      2.00000
     96      -5.1031      2.00000
     97      -4.8882      2.00000
     98      -4.8297      2.00000
     99      -4.7760      2.00000
    100      -4.7386      2.00000
    101      -4.6971      2.00000
    102      -4.6693      2.00000
    103      -4.6254      2.00000
    104      -4.6128      2.00000
    105      -4.5843      2.00000
    106      -4.5139      2.00000
    107      -4.4631      2.00000
    108      -4.4264      2.00000
    109      -4.2657      2.00000
    110      -4.2483      2.00000
    111      -4.2408      2.00000
    112      -4.2164      2.00000
    113      -4.1152      2.00000
    114      -4.0404      2.00000
    115      -4.0113      2.00000
    116      -3.8815      2.00000
    117      -3.3345      2.00000
    118      -3.1313      2.00000
    119      -2.9346      2.00000
    120      -2.8808      2.00000
    121      -2.8051      2.00000
    122      -2.7641      2.00000
    123      -2.6221      2.00000
    124      -2.5377      2.00000
    125      -2.4787      2.00000
    126      -2.4229      2.00000
    127      -2.3673      2.00000
    128      -2.3351      2.00000
    129      -2.2976      2.00000
    130      -2.2724      2.00000
    131      -2.2436      2.00000
    132      -2.2101      2.00000
    133      -2.1738      2.00000
    134      -2.1133      2.00000
    135      -2.0777      2.00000
    136      -2.0490      2.00000
    137      -2.0126      2.00000
    138      -1.9890      2.00000
    139      -1.9627      2.00000
    140      -1.9284      2.00000
    141      -1.8603      2.00000
    142      -1.8007      2.00000
    143      -1.7548      2.00000
    144      -1.7381      2.00000
    145      -1.4823      2.00000
    146      -1.4487      2.00000
    147      -1.3480      2.00000
    148      -1.2885      2.00000
    149      -1.2328      2.00000
    150      -1.1684      2.00000
    151      -1.1338      2.00000
    152      -1.1050      2.00000
    153      -0.9566      2.00077
    154      -0.8914      2.01227
    155      -0.8305      2.05785
    156      -0.7750      2.02800
    157       3.5950      0.00000
    158       3.6406      0.00000
    159       3.7009      0.00000
    160       3.7614      0.00000
    161       3.8256      0.00000
    162       3.8754      0.00000
    163       3.9033      0.00000
    164       3.9497      0.00000
    165       4.1324      0.00000
    166       4.2115      0.00000
    167       4.2637      0.00000
    168       4.3322      0.00000
    169       5.0679      0.00000
    170       5.4353      0.00000
    171       5.5029      0.00000
    172       5.7120      0.00000
    173       5.8476      0.00000
    174       5.9903      0.00000
    175       6.0465      0.00000
    176       6.1671      0.00000
    177       6.3455      0.00000
    178       6.3966      0.00000
    179       6.4613      0.00000
    180       6.6036      0.00000
    181       7.0569      0.00000
    182       7.1057      0.00000
    183       7.2687      0.00000
    184       7.3395      0.00000
    185       7.6641      0.00000
    186       7.7644      0.00000
    187       7.8522      0.00000
    188       7.9519      0.00000
    189       8.0367      0.00000
    190       8.0685      0.00000
    191       8.1403      0.00000
    192       8.2213      0.00000
    193       8.3406      0.00000
    194       8.3697      0.00000
    195       8.4285      0.00000
    196       8.4793      0.00000
    197       8.6135      0.00000
    198       8.6655      0.00000
    199       8.8269      0.00000
    200       8.9431      0.00000
    201       9.0512      0.00000
    202       9.1143      0.00000
    203       9.1683      0.00000
    204       9.2745      0.00000
    205       9.3038      0.00000
    206       9.4121      0.00000
    207       9.5108      0.00000
    208       9.5727      0.00000
    209       9.6618      0.00000
    210       9.7456      0.00000
    211       9.8148      0.00000
    212       9.8998      0.00000
    213       9.9862      0.00000
    214      10.0348      0.00000
    215      10.1092      0.00000
    216      10.1514      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 12.966 -15.841   0.101   0.037   0.031  -0.127  -0.046  -0.039
-15.841  19.378  -0.128  -0.046  -0.039   0.162   0.059   0.049
  0.101  -0.128  -9.510  -0.017  -0.070  11.623   0.022   0.094
  0.037  -0.046  -0.017  -9.407  -0.029   0.022  11.487   0.040
  0.031  -0.039  -0.070  -0.029  -9.404   0.094   0.040  11.481
 -0.127   0.162  11.623   0.022   0.094 -14.095  -0.029  -0.126
 -0.046   0.059   0.022  11.487   0.040  -0.029 -13.913  -0.054
 -0.039   0.049   0.094   0.040  11.481  -0.126  -0.054 -13.904
 total augmentation occupancy for first ion, spin component:           1
  2.764   0.471  -0.423  -0.138  -0.162  -0.186  -0.062  -0.069
  0.471   0.155  -0.367  -0.127  -0.125  -0.096  -0.032  -0.035
 -0.423  -0.367   2.465   0.165   0.185   0.434   0.058   0.121
 -0.138  -0.127   0.165   2.024  -0.016   0.058   0.216   0.028
 -0.162  -0.125   0.185  -0.016   2.198   0.121   0.028   0.254
 -0.186  -0.096   0.434   0.058   0.121   0.094   0.018   0.033
 -0.062  -0.032   0.058   0.216   0.028   0.018   0.031   0.007
 -0.069  -0.035   0.121   0.028   0.254   0.033   0.007   0.044


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.561   0.000   5.133
  3        1.572   3.562   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.555   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.563   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.129
 15        1.570   3.559   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.561   0.000   5.131
 18        1.570   3.561   0.000   5.131
 19        1.570   3.562   0.000   5.132
 20        1.570   3.562   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.563   0.000   5.133
 24        1.570   3.563   0.000   5.133
 25        0.874   1.706   0.000   2.581
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.581
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.664
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.664
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.880
 74        1.232   2.648   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.648   0.000   3.880
 77        0.378   0.393   9.916  10.687
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.264  39.663 249.871

    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    3.76: real time    3.77
    STRESS:  cpu time    7.54: real time    7.55
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   645.19374   645.19374   645.19374
  Ewald   -3834.69398 -2965.42164 -3819.05753     0.24165    -0.03565     0.55878
  Hartree  3196.58479  3660.91628  3275.03671     0.15173    -0.03204     0.34365
  E(xc)   -1437.40050 -1435.00153 -1436.87751     0.00018    -0.00005     0.00020
  Local   -3195.29579 -4499.61317 -3309.46723    -0.38866     0.07147    -0.88538
  n-local  -948.36430  -979.41588  -965.26270     0.00075     0.00150     0.00212
  augment   313.69487   319.29927   317.86924    -0.00080    -0.00120    -0.00274
  Kinetic  5261.17938  5254.23841  5293.36135    -0.00935    -0.00080    -0.00943
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89822     0.19548     0.79608    -0.00450     0.00323     0.00721
  in kB       1.88329     0.40985     1.66913    -0.00943     0.00677     0.01513
  external pressure =        1.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      764.15
      direct lattice vectors                 reciprocal lattice vectors
     8.722673782  0.000000000  0.000000000     0.114643746  0.000000000  0.000000000
     0.000000000  7.650523916  0.000000000     0.000000000  0.130710002  0.000000000
     0.000000000  0.000000000 11.450796950     0.000000000  0.000000000  0.087330166

  length of vectors
     8.722673782  7.650523916 11.450796950     0.114643746  0.130710002  0.087330166


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.995E+02 -.912E+02 -.115E+03   -.875E+02 0.131E+03 0.129E+03   -.120E+02 -.398E+02 -.145E+02   -.535E-04 0.978E-03 -.235E-02
   -.100E+03 0.910E+02 -.114E+03   0.884E+02 -.131E+03 0.128E+03   0.119E+02 0.398E+02 -.145E+02   0.183E-03 0.271E-03 0.274E-02
   0.100E+03 0.910E+02 -.114E+03   -.884E+02 -.131E+03 0.129E+03   -.119E+02 0.398E+02 -.145E+02   0.161E-03 -.430E-03 -.281E-02
   -.100E+03 -.910E+02 -.114E+03   0.883E+02 0.131E+03 0.129E+03   0.119E+02 -.398E+02 -.145E+02   0.237E-04 -.193E-03 0.312E-02
   0.833E+02 -.987E+02 -.105E+03   -.123E+03 0.912E+02 0.117E+03   0.392E+02 0.744E+01 -.117E+02   -.347E-03 -.130E-03 -.295E-02
   -.834E+02 0.986E+02 -.105E+03   0.123E+03 -.912E+02 0.117E+03   -.392E+02 -.745E+01 -.117E+02   -.315E-04 -.181E-04 0.306E-02
   0.837E+02 0.979E+02 -.106E+03   -.123E+03 -.904E+02 0.117E+03   0.392E+02 -.751E+01 -.117E+02   -.713E-03 -.144E-03 -.228E-02
   -.833E+02 -.987E+02 -.105E+03   0.123E+03 0.912E+02 0.117E+03   -.392E+02 0.745E+01 -.117E+02   -.101E-03 0.183E-03 0.282E-02
   -.754E+02 -.896E+02 0.125E+03   0.112E+03 0.776E+02 -.145E+03   -.363E+02 0.120E+02 0.194E+02   -.344E-03 -.270E-03 -.193E-02
   0.758E+02 0.889E+02 0.126E+03   -.112E+03 -.768E+02 -.145E+03   0.364E+02 -.121E+02 0.195E+02   0.124E-03 0.141E-03 0.261E-02
   -.758E+02 0.889E+02 0.125E+03   0.112E+03 -.768E+02 -.145E+03   -.364E+02 -.121E+02 0.195E+02   -.868E-04 -.671E-04 -.274E-02
   0.758E+02 -.889E+02 0.126E+03   -.112E+03 0.769E+02 -.145E+03   0.364E+02 0.121E+02 0.195E+02   0.125E-03 0.205E-04 0.293E-02
   -.641E+02 -.753E+02 0.127E+03   0.471E+02 0.108E+03 -.147E+03   0.170E+02 -.327E+02 0.194E+02   0.342E-04 -.264E-03 -.260E-02
   0.641E+02 0.753E+02 0.128E+03   -.472E+02 -.108E+03 -.147E+03   -.170E+02 0.327E+02 0.194E+02   -.134E-03 -.897E-04 0.284E-02
   -.649E+02 0.750E+02 0.127E+03   0.480E+02 -.108E+03 -.147E+03   0.169E+02 0.327E+02 0.194E+02   -.153E-03 0.581E-03 -.207E-02
   0.641E+02 -.753E+02 0.128E+03   -.471E+02 0.108E+03 -.147E+03   -.170E+02 -.327E+02 0.194E+02   0.431E-04 0.848E-04 0.275E-02
   -.817E+02 -.159E+03 -.399E+01   0.910E+02 0.182E+03 -.296E+02   -.930E+01 -.227E+02 0.336E+02   0.367E-03 0.156E-02 -.323E-02
   0.820E+02 0.160E+03 -.463E+01   -.913E+02 -.183E+03 -.289E+02   0.931E+01 0.228E+02 0.336E+02   0.532E-04 0.200E-03 0.281E-02
   -.820E+02 0.160E+03 -.488E+01   0.913E+02 -.183E+03 -.286E+02   -.931E+01 0.228E+02 0.335E+02   -.119E-03 0.138E-03 -.232E-02
   0.819E+02 -.160E+03 -.478E+01   -.912E+02 0.183E+03 -.288E+02   0.931E+01 -.228E+02 0.335E+02   -.548E-04 0.787E-04 0.224E-02
   0.994E+01 -.161E+03 0.438E+01   -.198E+02 0.185E+03 0.295E+02   0.983E+01 -.245E+02 -.338E+02   -.232E-03 0.809E-04 0.234E-02
   -.957E+01 0.162E+03 0.502E+01   0.194E+02 -.186E+03 0.287E+02   -.980E+01 0.245E+02 -.338E+02   -.432E-03 0.164E-02 -.289E-02
   0.996E+01 0.161E+03 0.419E+01   -.198E+02 -.185E+03 0.297E+02   0.984E+01 0.245E+02 -.338E+02   -.535E-05 0.170E-03 0.187E-02
   -.997E+01 -.161E+03 0.409E+01   0.198E+02 0.185E+03 0.298E+02   -.983E+01 -.245E+02 -.339E+02   0.273E-04 0.186E-03 -.191E-02
   -.588E+02 0.811E+02 0.408E+02   0.632E+02 -.860E+02 -.448E+02   -.439E+01 0.493E+01 0.395E+01   0.976E-04 0.163E-03 -.192E-02
   0.587E+02 -.811E+02 0.411E+02   -.632E+02 0.861E+02 -.451E+02   0.439E+01 -.494E+01 0.395E+01   0.451E-04 0.114E-03 0.202E-02
   -.587E+02 -.812E+02 0.408E+02   0.631E+02 0.861E+02 -.448E+02   -.438E+01 -.493E+01 0.395E+01   -.805E-04 0.912E-04 -.195E-02
   0.588E+02 0.811E+02 0.411E+02   -.632E+02 -.861E+02 -.451E+02   0.439E+01 0.494E+01 0.395E+01   0.979E-05 -.170E-04 0.210E-02
   0.425E+02 0.387E+02 -.923E+02   -.455E+02 -.422E+02 0.987E+02   0.301E+01 0.343E+01 -.637E+01   -.377E-04 0.444E-04 -.197E-02
   -.425E+02 -.388E+02 -.920E+02   0.455E+02 0.422E+02 0.984E+02   -.300E+01 -.343E+01 -.636E+01   0.396E-04 -.103E-04 0.209E-02
   0.424E+02 -.388E+02 -.923E+02   -.454E+02 0.422E+02 0.987E+02   0.301E+01 -.344E+01 -.637E+01   0.132E-03 0.154E-03 -.195E-02
   -.425E+02 0.388E+02 -.920E+02   0.455E+02 -.422E+02 0.984E+02   -.300E+01 0.343E+01 -.636E+01   0.206E-04 0.261E-04 0.210E-02
   -.271E+02 0.110E+03 -.428E+01   0.274E+02 -.118E+03 0.410E+01   -.291E+00 0.777E+01 0.155E+00   0.542E-04 -.451E-03 -.701E-03
   0.272E+02 -.110E+03 -.434E+01   -.275E+02 0.118E+03 0.416E+01   0.291E+00 -.777E+01 0.157E+00   -.236E-03 -.406E-03 -.382E-03
   -.271E+02 -.110E+03 -.467E+01   0.274E+02 0.118E+03 0.452E+01   -.289E+00 -.777E+01 0.151E+00   -.102E-03 0.363E-04 -.242E-03
   0.271E+02 0.110E+03 -.467E+01   -.273E+02 -.118E+03 0.452E+01   0.289E+00 0.777E+01 0.151E+00   -.653E-04 0.256E-04 0.943E-04
   -.327E+02 0.360E+02 0.224E+02   0.358E+02 -.398E+02 -.253E+02   -.315E+01 0.372E+01 0.292E+01   0.128E-04 -.805E-04 -.501E-03
   0.327E+02 -.360E+02 0.225E+02   -.358E+02 0.398E+02 -.254E+02   0.316E+01 -.372E+01 0.292E+01   0.732E-05 -.252E-04 0.549E-03
   -.327E+02 -.360E+02 0.224E+02   0.358E+02 0.398E+02 -.253E+02   -.315E+01 -.372E+01 0.292E+01   0.743E-04 0.282E-04 -.538E-03
   0.327E+02 0.360E+02 0.225E+02   -.358E+02 -.398E+02 -.254E+02   0.316E+01 0.372E+01 0.292E+01   0.150E-04 0.222E-04 0.572E-03
   0.201E+02 0.208E+02 -.458E+02   -.223E+02 -.233E+02 0.505E+02   0.222E+01 0.247E+01 -.467E+01   0.881E-04 -.304E-04 -.545E-03
   -.201E+02 -.208E+02 -.458E+02   0.223E+02 0.232E+02 0.504E+02   -.222E+01 -.247E+01 -.466E+01   0.229E-04 -.146E-04 0.531E-03
   0.201E+02 -.208E+02 -.458E+02   -.224E+02 0.232E+02 0.505E+02   0.222E+01 -.247E+01 -.467E+01   -.555E-04 -.579E-04 -.504E-03
   -.201E+02 0.208E+02 -.458E+02   0.223E+02 -.232E+02 0.504E+02   -.222E+01 0.247E+01 -.466E+01   -.168E-04 -.126E-04 0.543E-03
   -.709E+01 0.547E+02 -.644E+00   0.740E+01 -.604E+02 0.543E+00   -.312E+00 0.569E+01 0.962E-01   -.920E-05 -.179E-03 -.112E-03
   0.712E+01 -.548E+02 -.662E+00   -.744E+01 0.605E+02 0.563E+00   0.312E+00 -.569E+01 0.961E-01   -.375E-04 -.187E-03 -.326E-05
   -.709E+01 -.548E+02 -.742E+00   0.740E+01 0.605E+02 0.644E+00   -.312E+00 -.569E+01 0.947E-01   -.272E-04 0.192E-04 -.630E-04
   0.709E+01 0.548E+02 -.742E+00   -.740E+01 -.604E+02 0.644E+00   0.312E+00 0.569E+01 0.947E-01   -.151E-04 0.190E-04 0.233E-04
   -.117E+02 -.278E+02 0.234E+02   0.123E+02 0.337E+02 -.260E+02   -.509E+00 -.593E+01 0.257E+01   0.568E-04 0.866E-05 -.270E-03
   0.117E+02 0.278E+02 0.234E+02   -.122E+02 -.338E+02 -.260E+02   0.509E+00 0.593E+01 0.257E+01   0.572E-04 0.636E-05 0.255E-03
   -.117E+02 0.278E+02 0.234E+02   0.122E+02 -.338E+02 -.260E+02   -.509E+00 0.593E+01 0.257E+01   0.456E-04 -.208E-03 -.327E-03
   0.117E+02 -.278E+02 0.234E+02   -.123E+02 0.337E+02 -.260E+02   0.509E+00 -.593E+01 0.257E+01   0.215E-04 -.534E-04 0.220E-03
   0.360E+01 0.243E+02 0.305E+02   -.287E+01 -.290E+02 -.352E+02   -.728E+00 0.464E+01 0.479E+01   0.662E-04 -.219E-04 -.362E-03
   -.361E+01 -.243E+02 0.305E+02   0.289E+01 0.290E+02 -.353E+02   0.728E+00 -.464E+01 0.479E+01   0.541E-04 -.108E-04 0.333E-03
   0.361E+01 -.244E+02 0.305E+02   -.288E+01 0.290E+02 -.352E+02   -.728E+00 -.464E+01 0.479E+01   0.508E-04 0.107E-03 -.383E-03
   -.360E+01 0.243E+02 0.305E+02   0.287E+01 -.290E+02 -.353E+02   0.728E+00 0.464E+01 0.479E+01   0.302E-04 0.338E-04 0.311E-03
   -.389E+02 0.801E+00 -.191E+02   0.436E+02 -.179E+01 0.236E+02   -.472E+01 0.994E+00 -.457E+01   0.932E-04 -.483E-05 0.112E-03
   0.389E+02 -.803E+00 -.191E+02   -.436E+02 0.179E+01 0.236E+02   0.472E+01 -.994E+00 -.457E+01   0.145E-03 -.720E-05 -.188E-03
   -.389E+02 -.803E+00 -.191E+02   0.436E+02 0.179E+01 0.236E+02   -.472E+01 -.994E+00 -.457E+01   0.632E-04 0.116E-04 0.128E-03
   0.389E+02 0.799E+00 -.191E+02   -.436E+02 -.179E+01 0.236E+02   0.472E+01 0.994E+00 -.457E+01   0.268E-04 0.386E-05 -.152E-03
   0.220E+02 -.366E+02 -.287E+02   -.228E+02 0.428E+02 0.321E+02   0.832E+00 -.615E+01 -.346E+01   -.423E-04 0.623E-04 0.278E-03
   -.220E+02 0.366E+02 -.287E+02   0.228E+02 -.428E+02 0.321E+02   -.832E+00 0.615E+01 -.346E+01   -.352E-04 0.520E-04 -.278E-03
   0.220E+02 0.366E+02 -.287E+02   -.228E+02 -.428E+02 0.321E+02   0.832E+00 0.615E+01 -.346E+01   0.220E-04 -.120E-03 0.283E-03
   -.220E+02 -.366E+02 -.287E+02   0.228E+02 0.427E+02 0.321E+02   -.832E+00 -.615E+01 -.346E+01   0.469E-04 -.223E-03 -.312E-03
   0.157E+02 0.323E+02 -.305E+02   -.153E+02 -.375E+02 0.352E+02   -.434E+00 0.528E+01 -.467E+01   0.542E-05 -.493E-04 0.320E-03
   -.157E+02 -.323E+02 -.306E+02   0.152E+02 0.375E+02 0.352E+02   0.435E+00 -.528E+01 -.467E+01   0.136E-04 -.549E-04 -.333E-03
   0.157E+02 -.323E+02 -.305E+02   -.152E+02 0.375E+02 0.352E+02   -.435E+00 -.528E+01 -.467E+01   0.420E-04 0.832E-04 0.309E-03
   -.157E+02 0.322E+02 -.306E+02   0.152E+02 -.375E+02 0.352E+02   0.435E+00 0.528E+01 -.467E+01   0.462E-04 0.130E-03 -.346E-03
   -.511E+02 0.347E+00 0.464E+02   0.561E+02 0.112E+00 -.493E+02   -.495E+01 -.465E+00 0.294E+01   0.371E-03 -.516E-04 -.619E-03
   0.510E+02 -.346E+00 0.464E+02   -.560E+02 -.115E+00 -.493E+02   0.495E+01 0.466E+00 0.294E+01   0.371E-03 -.204E-04 0.510E-03
   -.511E+02 -.347E+00 0.464E+02   0.560E+02 -.119E+00 -.493E+02   -.495E+01 0.474E+00 0.294E+01   0.444E-03 -.116E-04 -.690E-03
   0.511E+02 0.347E+00 0.464E+02   -.561E+02 0.109E+00 -.493E+02   0.495E+01 -.460E+00 0.294E+01   0.335E-03 -.599E-04 0.523E-03
   0.140E+03 0.201E+02 0.409E+01   -.168E+03 -.251E+02 -.197E+02   0.275E+02 0.497E+01 0.156E+02   0.721E-04 0.856E-05 0.410E-03
   -.140E+03 -.201E+02 0.405E+01   0.168E+03 0.251E+02 -.196E+02   -.275E+02 -.497E+01 0.156E+02   0.138E-03 -.399E-05 -.501E-03
   0.140E+03 -.201E+02 0.409E+01   -.168E+03 0.251E+02 -.197E+02   0.275E+02 -.497E+01 0.156E+02   0.361E-03 -.899E-05 0.560E-03
   -.140E+03 0.201E+02 0.406E+01   0.168E+03 -.251E+02 -.196E+02   -.275E+02 0.497E+01 0.156E+02   0.316E-03 -.487E-04 -.662E-03
   -.307E+02 0.551E+01 -.321E+01   0.301E+02 -.566E+01 0.317E+01   0.641E+00 0.144E+00 0.123E+00   0.118E-03 0.119E-02 -.120E-02
   0.310E+02 -.553E+01 -.778E+00   -.304E+02 0.569E+01 0.607E+00   -.648E+00 -.157E+00 0.152E+00   0.212E-03 0.776E-03 0.560E-02
   -.310E+02 -.553E+01 -.130E+01   0.304E+02 0.569E+01 0.120E+01   0.648E+00 -.158E+00 0.101E+00   -.165E-03 0.389E-04 -.661E-02
   0.310E+02 0.555E+01 -.951E+00   -.304E+02 -.569E+01 0.815E+00   -.640E+00 0.144E+00 0.122E+00   -.582E-04 -.424E-03 0.713E-02
 -----------------------------------------------------------------------------------------------
   -.247E-01 0.505E-01 -.872E+02   -.224E-12 -.340E-12 0.167E-12   0.233E-01 -.562E-01 0.870E+02   0.159E-02 0.511E-02 0.535E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87094      3.24044      2.05292        -0.002533     -0.001390     -0.007017
      5.85174      4.41008      7.77832         0.008082     -0.001939      0.004958
      7.23227      0.58482      2.05292        -0.004166     -0.003868      0.002391
      1.49040      7.06570      7.77832         0.008794      0.000949      0.002544
      1.17849      1.78907      2.03720        -0.005422      0.002778      0.002006
      7.54419      5.86146      7.76259         0.002309     -0.007036      0.003246
      5.53982      2.03619      2.03720         0.000013     -0.001519     -0.005188
      3.18285      5.61433      7.76259         0.002969      0.006323      0.003707
      3.88750      5.58035      0.47905        -0.000796      0.006740     -0.011462
      4.83517      2.07017      6.20445         0.001844     -0.001613      0.001255
      8.24884      5.89543      0.47905        -0.003913     -0.005288     -0.001668
      0.47384      1.75509      6.20445         0.002444      0.000877     -0.001061
      2.19921      7.04183      0.44383         0.007244     -0.003472     -0.001839
      6.52346      0.60869      6.16923        -0.002479      0.000740      0.000279
      6.56055      4.43396      0.44383         0.008364     -0.000680     -0.010617
      2.16213      3.21657      6.16923        -0.003210     -0.001096      0.000254
      4.95944      4.93485      3.06032        -0.000196     -0.012478     -0.009292
      3.76324      2.71567      8.78572         0.000147      0.007769      0.005766
      0.59810      6.54093      3.06032         0.001967      0.004255     -0.006322
      8.12457      1.10959      8.78572        -0.002220     -0.004222     -0.006426
      4.40000      4.87738      5.22096        -0.003630     -0.003764      0.013411
      4.32268      2.77314     10.94636        -0.000140     -0.005592     -0.004911
      0.03866      6.59841      5.22096         0.000162      0.006441      0.002503
      8.68401      1.05212     10.94636         0.000480     -0.006359      0.001375
      2.37244      2.12406      1.73943         0.017658     -0.008421     -0.011765
      6.35023      5.52646      7.46483        -0.014906      0.017585     -0.015258
      6.73378      1.70120      1.73943         0.006116      0.018690     -0.011761
      1.98889      5.94933      7.46483        -0.015542     -0.016302     -0.015125
      2.81168      6.04831      0.95156        -0.013205     -0.004696      0.017379
      5.91099      1.60222      6.67695         0.004541      0.007223      0.011343
      7.17302      5.42748      0.95156        -0.002401      0.014459      0.017798
      1.54966      2.22304      6.67695         0.005027     -0.006686      0.011529
      4.70718      4.30298      4.13649         0.004078      0.016369     -0.018639
      4.01549      3.34754      9.86189        -0.005205     -0.012620     -0.018922
      0.34584      7.17281      4.13649        -0.000764     -0.013901      0.005118
      8.37683      0.47772      9.86189         0.001035      0.015078      0.004852
      2.98832      1.39735      1.17067        -0.001073      0.001348      0.000971
      5.73435      6.25318      6.89606         0.001012     -0.002541      0.000530
      7.34966      2.42791      1.17067         0.000089     -0.002521      0.000905
      1.37301      5.22261      6.89606         0.001161      0.002275      0.000592
      2.37727      5.57205      1.85315         0.001609      0.000594     -0.001136
      6.34540      2.07847      7.57855         0.000058     -0.001027     -0.000839
      6.73861      5.90374      1.85315        -0.000564     -0.002308     -0.001030
      1.98406      1.74679      7.57855        -0.000511      0.000734     -0.000886
      4.76269      3.19589      4.11436        -0.000254      0.001535     -0.002493
      3.95998      4.45464      9.83976         0.000099     -0.000876     -0.001730
      0.40136      0.62937      4.11436        -0.000178     -0.001130     -0.001716
      8.32132      7.02115      9.83976         0.000170      0.000822     -0.001647
      0.71609      4.85159      3.46300        -0.000575      0.001782      0.001568
      8.00658      2.79893      9.18840         0.000861     -0.003121      0.000682
      5.07743      6.62420      3.46300        -0.001211     -0.007724      0.000688
      3.64524      1.02633      9.18840         0.000399      0.000384      0.000614
      0.74117      3.15247      3.13074        -0.002542      0.007619      0.007598
      7.98150      4.49805      8.85614         0.002618     -0.006909      0.006799
      5.10251      0.67279      3.13074        -0.002983     -0.006773      0.007787
      3.62016      6.97773      8.85614         0.002330      0.006878      0.006102
      1.38574      3.72703      4.60455        -0.002522      0.003090     -0.008427
      7.33694      3.92350     10.32994         0.003960     -0.002624     -0.007646
      5.74708      0.09823      4.60455        -0.003716     -0.003106     -0.008705
      2.97560      7.55229     10.32994         0.002133      0.002520     -0.006638
      7.95018      4.68042      4.99747         0.003282     -0.004274     -0.002262
      0.77249      2.97011     10.72287        -0.003957      0.003348     -0.001322
      3.58884      6.79537      4.99747         0.004322      0.003174     -0.002253
      5.13383      0.85515     10.72287        -0.002380     -0.005747     -0.001351
      8.13240      3.03149      5.17369        -0.000881      0.007350     -0.004672
      0.59027      4.61903     10.89909         0.000557     -0.006548     -0.003924
      3.77106      0.79377      5.17369        -0.000778     -0.007294     -0.004970
      4.95161      6.85675     10.89909         0.000878      0.007423     -0.003730
      0.63090      3.88174      3.88237         0.009993     -0.005307     -0.000967
      8.09177      3.76879      9.60776        -0.008468      0.005454     -0.001576
      4.99224      7.59405      3.88237         0.009695      0.007951     -0.000506
      3.73043      0.05648      9.60776        -0.009173     -0.004281     -0.001724
      8.04581      3.79255      4.47702        -0.010736     -0.004112      0.003407
      0.67686      3.85797     10.20242         0.010149      0.004190      0.003407
      3.68447      0.03271      4.47702        -0.010698      0.004619      0.003810
      5.03820      7.61781     10.20242         0.010050     -0.003229      0.002952
      4.72373      3.82033      1.25771        -0.003614     -0.000501      0.082514
      3.99894      3.83020      6.99060         0.000785      0.002179     -0.011235
      0.36239      0.00493      1.26521        -0.000846      0.002441      0.002207
      8.36028      7.64559      6.99060        -0.001094      0.000909     -0.004188
 -----------------------------------------------------------------------------------
    total drift:                                0.000267     -0.000590     -0.136450


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -482.62162820 eV

  energy  without entropy=     -482.63886498  energy(sigma->0) =     -482.62737379

 d Force = 0.6834341E-04[-0.124E-02, 0.137E-02]  d Energy = 0.7161322E-04-0.327E-05
 d Force =-0.1484928E-01[-0.475E-01, 0.178E-01]  d Ewald  =-0.1485194E-01 0.266E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.02: real time    0.02


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  66/ 66
  Displacement:        2/  2
  Total:             132/132


--------------------------------------------------------------------------------------------------------



  ELASTIC MODULI  (kBar)
 Direction    XX          YY          ZZ          XY          YZ          ZX
 --------------------------------------------------------------------------------
 XX        2289.1074    737.9935    618.4614     -0.0000     -0.0000     -0.0000
 YY         737.2581   2827.4224    853.4686     -0.0000     -0.0000     -0.0000
 ZZ         619.0772    853.5803   2278.5176     -0.0000     -0.0000     -0.0000
 XY          -1.9032     -1.7370     -1.9192    895.6510     -0.0000     -0.0000
 YZ           0.0619      0.0517      0.1046     -0.0000    966.3859     -0.0000
 ZX           0.3865      0.4006      0.3846     -0.0000     -0.0000    702.0731
 --------------------------------------------------------------------------------


  SYMMETRIZED ELASTIC MODULI (kBar)
 Direction    XX          YY          ZZ          XY          YZ          ZX
 --------------------------------------------------------------------------------
 XX        2289.1074    737.6258    618.7693      0.0000      0.0000      0.0000
 YY         737.6258   2827.4224    853.5245      0.0000      0.0000      0.0000
 ZZ         618.7693    853.5245   2278.5176      0.0000      0.0000      0.0000
 XY           0.0000      0.0000      0.0000    895.6510      0.0000      0.0000
 YZ           0.0000      0.0000      0.0000      0.0000    966.3859      0.0000
 ZX           0.0000      0.0000      0.0000      0.0000      0.0000    702.0731
 --------------------------------------------------------------------------------

 INTERNAL STRAIN TENSORS FROM STRAINED CELLS
 ============================================

 INTERNAL STRAIN TENSOR FOR ION    1 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -9.91918   -19.60679     2.21681   -18.33097    -1.77391    -3.18052
  y   -17.47982   -50.91426    -4.11819   -23.91067   -14.96922    -3.44573
  z    -3.10308   -16.63111    -4.24591    -4.34428    -5.40198     0.66995

 INTERNAL STRAIN TENSOR FOR ION    2 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     9.91918    19.60679    -2.21681    18.33097    -1.77486    -3.17973
  y    17.47982    50.91426     4.11819    23.91067   -14.97138    -3.44672
  z    -3.10308   -16.63111    -4.24591    -4.34428     5.40348    -0.66977

 INTERNAL STRAIN TENSOR FOR ION    3 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -9.91918   -19.60679     2.21681    18.32316     1.77486    -3.18052
  y    17.47982    50.91426     4.11819   -23.88329   -14.97138     3.44573
  z    -3.10308   -16.63111    -4.24591     4.33399     5.40348     0.66995

 INTERNAL STRAIN TENSOR FOR ION    4 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     9.91918    19.60679    -2.21681   -18.32316     1.77391    -3.17973
  y   -17.47982   -50.91426    -4.11819    23.88329   -14.96922     3.44672
  z    -3.10308   -16.63111    -4.24591     4.33399    -5.40198    -0.66977

 INTERNAL STRAIN TENSOR FOR ION    5 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    56.15683    11.67088     2.21020    17.94010    -1.56041   -13.61139
  y    15.05459     4.26537    -1.92293    12.20179    -0.76805    -0.13560
  z   -15.48232    -0.51094    -2.43004    -1.62748    -1.05657     3.91410

 INTERNAL STRAIN TENSOR FOR ION    6 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -56.15683   -11.67088    -2.21020   -17.94010    -1.56383   -13.60865
  y   -15.05459    -4.26537     1.92293   -12.20179    -0.77064    -0.13323
  z   -15.48232    -0.51094    -2.43004    -1.62748     1.05759    -3.91497

 INTERNAL STRAIN TENSOR FOR ION    7 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    56.15683    11.67088     2.21020   -17.91272     1.56383   -13.61139
  y   -15.05459    -4.26537     1.92293    12.20084    -0.77064     0.13560
  z   -15.48232    -0.51094    -2.43004     1.61689     1.05759     3.91410

 INTERNAL STRAIN TENSOR FOR ION    8 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -56.15683   -11.67088    -2.21020    17.91272     1.56041   -13.60865
  y    15.05459     4.26537    -1.92293   -12.20084    -0.76805     0.13323
  z   -15.48232    -0.51094    -2.43004     1.61689    -1.05657    -3.91497

 INTERNAL STRAIN TENSOR FOR ION    9 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -44.83773   -13.56055    -7.71262    23.10301    -6.65640    17.62092
  y    20.35343     5.89777    -1.88591   -13.61727     2.35431    -5.10032
  z    19.85202     2.57028     9.17506    -6.92528     0.15116    -9.83870

 INTERNAL STRAIN TENSOR FOR ION   10 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    44.83773    13.56055     7.71262   -23.10301    -6.66017    17.62253
  y   -20.35343    -5.89777     1.88591    13.61727     2.35489    -5.10035
  z    19.85202     2.57028     9.17506    -6.92528    -0.15238     9.84094

 INTERNAL STRAIN TENSOR FOR ION   11 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -44.83773   -13.56055    -7.71262   -23.11921     6.66017    17.62092
  y   -20.35343    -5.89777     1.88591   -13.61812     2.35489     5.10032
  z    19.85202     2.57028     9.17506     6.93795    -0.15238    -9.83870

 INTERNAL STRAIN TENSOR FOR ION   12 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    44.83773    13.56055     7.71262    23.11921     6.65640    17.62253
  y    20.35343     5.89777    -1.88591    13.61812     2.35431     5.10035
  z    19.85202     2.57028     9.17506     6.93795     0.15116     9.84094

 INTERNAL STRAIN TENSOR FOR ION   13 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    12.26470    20.28506     1.52219   -19.03393    -5.96095     4.89013
  y   -18.81210   -31.75737    -8.33955    23.15956    16.81575    -8.08660
  z     4.79483    18.41739     8.43089    -8.34817   -10.25092     3.91678

 INTERNAL STRAIN TENSOR FOR ION   14 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -12.26470   -20.28506    -1.52219    19.03393    -5.96045     4.88908
  y    18.81210    31.75737     8.33955   -23.15956    16.81416    -8.08450
  z     4.79483    18.41739     8.43089    -8.34817    10.24922    -3.91657

 INTERNAL STRAIN TENSOR FOR ION   15 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    12.26470    20.28506     1.52219    19.04101     5.96045     4.89013
  y    18.81210    31.75737     8.33955    23.18110    16.81416     8.08660
  z     4.79483    18.41739     8.43089     8.36547    10.24922     3.91678

 INTERNAL STRAIN TENSOR FOR ION   16 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -12.26470   -20.28506    -1.52219   -19.04101     5.96095     4.88908
  y   -18.81210   -31.75737    -8.33955   -23.18110    16.81575     8.08450
  z     4.79483    18.41739     8.43089     8.36547   -10.25092    -3.91657

 INTERNAL STRAIN TENSOR FOR ION   17 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.53932    -3.39878   -13.76046    -2.49361     4.13811     1.30285
  y    -2.35025   -14.54113   -20.92866    -4.01428    15.22058     4.08632
  z     0.50935    10.64384    51.24288     4.31960   -19.20142   -13.83450

 INTERNAL STRAIN TENSOR FOR ION   18 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.53932     3.39878    13.76046     2.49361     4.13989     1.30256
  y     2.35025    14.54113    20.92866     4.01428    15.22411     4.08574
  z     0.50935    10.64384    51.24288     4.31960    19.20492    13.83337

 INTERNAL STRAIN TENSOR FOR ION   19 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.53932    -3.39878   -13.76046     2.48623    -4.13989     1.30285
  y     2.35025    14.54113    20.92866    -3.99412    15.22411    -4.08632
  z     0.50935    10.64384    51.24288    -4.31078    19.20492   -13.83450

 INTERNAL STRAIN TENSOR FOR ION   20 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.53932     3.39878    13.76046    -2.48623    -4.13811     1.30256
  y    -2.35025   -14.54113   -20.92866     3.99412    15.22058    -4.08574
  z     0.50935    10.64384    51.24288    -4.31078   -19.20142    13.83337

 INTERNAL STRAIN TENSOR FOR ION   21 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.97847     2.02520    15.81091    -2.65262     5.73683    -3.03589
  y    -2.88305   -16.39085   -21.50077     3.44787   -12.64452     6.92152
  z    -1.91017    -8.58483   -53.40697     6.40182   -19.02503    16.53947

 INTERNAL STRAIN TENSOR FOR ION   22 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.97847    -2.02520   -15.81091     2.65262     5.73771    -3.03554
  y     2.88305    16.39085    21.50077    -3.44787   -12.64333     6.92126
  z    -1.91017    -8.58483   -53.40697     6.40182    19.02420   -16.54078

 INTERNAL STRAIN TENSOR FOR ION   23 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.97847     2.02520    15.81091     2.65920    -5.73771    -3.03589
  y     2.88305    16.39085    21.50077     3.46520   -12.64333    -6.92152
  z    -1.91017    -8.58483   -53.40697    -6.41569    19.02420    16.53947

 INTERNAL STRAIN TENSOR FOR ION   24 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.97847    -2.02520   -15.81091    -2.65920    -5.73683    -3.03554
  y    -2.88305   -16.39085   -21.50077    -3.46520   -12.64452    -6.92126
  z    -1.91017    -8.58483   -53.40697    -6.41569   -19.02503   -16.54078

 INTERNAL STRAIN TENSOR FOR ION   25 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -32.68247    13.19517     1.41113    -8.32952     7.34955     8.96913
  y    -2.82456    30.24519    -0.37590    19.55128     6.05640     7.84871
  z    11.25580     7.83049    -1.81215    11.53908     0.64991     0.16293

 INTERNAL STRAIN TENSOR FOR ION   26 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    32.68247   -13.19517    -1.41113     8.32952     7.35005     8.96782
  y     2.82456   -30.24519     0.37590   -19.55128     6.05669     7.84749
  z    11.25580     7.83049    -1.81215    11.53908    -0.65058    -0.16268

 INTERNAL STRAIN TENSOR FOR ION   27 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -32.68247    13.19517     1.41113     8.32796    -7.35005     8.96913
  y     2.82456   -30.24519     0.37590    19.55583     6.05669    -7.84871
  z    11.25580     7.83049    -1.81215   -11.53370    -0.65058     0.16293

 INTERNAL STRAIN TENSOR FOR ION   28 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    32.68247   -13.19517    -1.41113    -8.32796    -7.34955     8.96782
  y    -2.82456    30.24519    -0.37590   -19.55583     6.05640    -7.84749
  z    11.25580     7.83049    -1.81215   -11.53370     0.64991    -0.16268

 INTERNAL STRAIN TENSOR FOR ION   29 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    24.70543    -6.03467    -1.91275    -7.36551    13.41457   -14.99493
  y    -3.11401    17.72030    -0.75496   -11.00970   -11.47776    13.68467
  z   -18.83954   -14.33303     2.80340    18.52329     0.11344    -1.10214

 INTERNAL STRAIN TENSOR FOR ION   30 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -24.70543     6.03467     1.91275     7.36551    13.41508   -14.99472
  y     3.11401   -17.72030     0.75496    11.00970   -11.47723    13.68356
  z   -18.83954   -14.33303     2.80340    18.52329    -0.11265     1.10088

 INTERNAL STRAIN TENSOR FOR ION   31 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    24.70543    -6.03467    -1.91275     7.36407   -13.41508   -14.99493
  y     3.11401   -17.72030     0.75496   -11.00824   -11.47723   -13.68467
  z   -18.83954   -14.33303     2.80340   -18.52262    -0.11265    -1.10214

 INTERNAL STRAIN TENSOR FOR ION   32 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -24.70543     6.03467     1.91275    -7.36407   -13.41457   -14.99472
  y    -3.11401    17.72030    -0.75496    11.00824   -11.47776   -13.68356
  z   -18.83954   -14.33303     2.80340   -18.52262     0.11344     1.10088

 INTERNAL STRAIN TENSOR FOR ION   33 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -1.30975     0.58392    -2.85778     2.36325    -7.91561     1.35948
  y     0.80155    -3.23249    39.45363     1.52753    -1.71891   -10.28056
  z     1.68423    -1.26290     3.90836    -8.90918    30.50330    -3.39127

 INTERNAL STRAIN TENSOR FOR ION   34 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     1.30975    -0.58392     2.85778    -2.36325    -7.91580     1.35950
  y    -0.80155     3.23249   -39.45363    -1.52753    -1.71768   -10.27973
  z     1.68423    -1.26290     3.90836    -8.90918   -30.50435     3.39101

 INTERNAL STRAIN TENSOR FOR ION   35 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -1.30975     0.58392    -2.85778    -2.36573     7.91580     1.35948
  y    -0.80155     3.23249   -39.45363     1.52550    -1.71768    10.28056
  z     1.68423    -1.26290     3.90836     8.90998   -30.50435    -3.39127

 INTERNAL STRAIN TENSOR FOR ION   36 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     1.30975    -0.58392     2.85778     2.36573     7.91561     1.35950
  y     0.80155    -3.23249    39.45363    -1.52550    -1.71891    10.27973
  z     1.68423    -1.26290     3.90836     8.90998    30.50330     3.39101

 INTERNAL STRAIN TENSOR FOR ION   37 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -12.04862    -3.38046    -5.09354     7.56263    -4.35282     7.84617
  y     3.37625    13.94324     5.86309    -7.06074     9.32891    -4.51616
  z     6.00353     7.82372     4.31981    -6.13579     5.85651    -4.87261

 INTERNAL STRAIN TENSOR FOR ION   38 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    12.04862     3.38046     5.09354    -7.56263    -4.35309     7.84621
  y    -3.37625   -13.94324    -5.86309     7.06074     9.32914    -4.51608
  z     6.00353     7.82372     4.31981    -6.13579    -5.85700     4.87259

 INTERNAL STRAIN TENSOR FOR ION   39 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -12.04862    -3.38046    -5.09354    -7.56214     4.35309     7.84617
  y    -3.37625   -13.94324    -5.86309    -7.06155     9.32914     4.51616
  z     6.00353     7.82372     4.31981     6.13962    -5.85700    -4.87261

 INTERNAL STRAIN TENSOR FOR ION   40 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    12.04862     3.38046     5.09354     7.56214     4.35282     7.84621
  y     3.37625    13.94324     5.86309     7.06155     9.32891     4.51608
  z     6.00353     7.82372     4.31981     6.13962     5.85651     4.87259

 INTERNAL STRAIN TENSOR FOR ION   41 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     6.05634    -0.96484     8.82243     2.39547    -1.41341    -7.98745
  y    -0.39384     5.69437    10.03753     1.64314    -7.94007    -1.46361
  z    -4.91823    -5.79948   -18.40552    -4.11410    10.05442     8.68587

 INTERNAL STRAIN TENSOR FOR ION   42 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -6.05634     0.96484    -8.82243    -2.39547    -1.41312    -7.98756
  y     0.39384    -5.69437   -10.03753    -1.64314    -7.93982    -1.46373
  z    -4.91823    -5.79948   -18.40552    -4.11410   -10.05371    -8.68607

 INTERNAL STRAIN TENSOR FOR ION   43 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     6.05634    -0.96484     8.82243    -2.39707     1.41312    -7.98745
  y     0.39384    -5.69437   -10.03753     1.64589    -7.93982     1.46361
  z    -4.91823    -5.79948   -18.40552     4.11250   -10.05371     8.68587

 INTERNAL STRAIN TENSOR FOR ION   44 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -6.05634     0.96484    -8.82243     2.39707     1.41341    -7.98756
  y    -0.39384     5.69437    10.03753    -1.64589    -7.94007     1.46373
  z    -4.91823    -5.79948   -18.40552     4.11250    10.05442    -8.68607

 INTERNAL STRAIN TENSOR FOR ION   45 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.01444    -1.53468    -0.15835     0.45331    -2.16995     0.08629
  y    -0.07729    34.50844     1.51384    -1.57882     0.55912    -0.64345
  z     0.25372     0.33493     0.09897    -1.97860     7.50525    -0.28680

 INTERNAL STRAIN TENSOR FOR ION   46 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.01444     1.53468     0.15835    -0.45331    -2.16982     0.08632
  y     0.07729   -34.50844    -1.51384     1.57882     0.55740    -0.64351
  z     0.25372     0.33493     0.09897    -1.97860    -7.50522     0.28653

 INTERNAL STRAIN TENSOR FOR ION   47 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.01444    -1.53468    -0.15835    -0.45370     2.16982     0.08629
  y     0.07729   -34.50844    -1.51384    -1.58636     0.55740     0.64345
  z     0.25372     0.33493     0.09897     1.97901    -7.50522    -0.28680

 INTERNAL STRAIN TENSOR FOR ION   48 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.01444     1.53468     0.15835     0.45370     2.16995     0.08632
  y    -0.07729    34.50844     1.51384     1.58636     0.55912     0.64351
  z     0.25372     0.33493     0.09897     1.97901     7.50525     0.28653

 INTERNAL STRAIN TENSOR FOR ION   49 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -2.90218    -1.51178    -1.17936    -5.62377     1.09787     3.27345
  y    -0.93172   -27.14417    -1.31549    -2.64929    10.26236     0.11860
  z     1.11861     9.05149     5.29897     1.38489    -7.65015    -1.38509

 INTERNAL STRAIN TENSOR FOR ION   50 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     2.90218     1.51178     1.17936     5.62377     1.09806     3.27338
  y     0.93172    27.14417     1.31549     2.64929    10.26234     0.11857
  z     1.11861     9.05149     5.29897     1.38489     7.65014     1.38497

 INTERNAL STRAIN TENSOR FOR ION   51 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -2.90218    -1.51178    -1.17936     5.62406    -1.09806     3.27345
  y     0.93172    27.14417     1.31549    -2.64392    10.26234    -0.11860
  z     1.11861     9.05149     5.29897    -1.38159     7.65014    -1.38509

 INTERNAL STRAIN TENSOR FOR ION   52 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     2.90218     1.51178     1.17936    -5.62406    -1.09787     3.27338
  y    -0.93172   -27.14417    -1.31549     2.64392    10.26236    -0.11857
  z     1.11861     9.05149     5.29897    -1.38159    -7.65015     1.38497

 INTERNAL STRAIN TENSOR FOR ION   53 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -2.25276    -0.51669    -1.80135     3.94146    -0.79534     4.51199
  y    -1.36723    15.41150     8.61555    -1.38630    12.39633    -0.34218
  z     0.13101     9.04817    15.91626    -1.15091    12.10837    -1.42175

 INTERNAL STRAIN TENSOR FOR ION   54 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     2.25276     0.51669     1.80135    -3.94146    -0.79525     4.51190
  y     1.36723   -15.41150    -8.61555     1.38630    12.39672    -0.34219
  z     0.13101     9.04817    15.91626    -1.15091   -12.10892     1.42176

 INTERNAL STRAIN TENSOR FOR ION   55 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -2.25276    -0.51669    -1.80135    -3.94209     0.79525     4.51199
  y     1.36723   -15.41150    -8.61555    -1.38325    12.39672     0.34218
  z     0.13101     9.04817    15.91626     1.15143   -12.10892    -1.42175

 INTERNAL STRAIN TENSOR FOR ION   56 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     2.25276     0.51669     1.80135     3.94209     0.79534     4.51190
  y    -1.36723    15.41150     8.61555     1.38325    12.39633     0.34219
  z     0.13101     9.04817    15.91626     1.15143    12.10837     1.42176

 INTERNAL STRAIN TENSOR FOR ION   57 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -18.10478     0.08109    -8.70018     2.51887     1.89098   -10.95456
  y     1.26209     1.03467     1.97852    -3.73140    -3.13817     1.91054
  z    -6.30034     0.05031   -15.88789     2.07236     2.50082   -12.13076

 INTERNAL STRAIN TENSOR FOR ION   58 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    18.10478    -0.08109     8.70018    -2.51887     1.89077   -10.95472
  y    -1.26209    -1.03467    -1.97852     3.73140    -3.13800     1.91059
  z    -6.30034     0.05031   -15.88789     2.07236    -2.50044    12.13088

 INTERNAL STRAIN TENSOR FOR ION   59 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -18.10478     0.08109    -8.70018    -2.51681    -1.89077   -10.95456
  y    -1.26209    -1.03467    -1.97852    -3.73254    -3.13800    -1.91054
  z    -6.30034     0.05031   -15.88789    -2.07155    -2.50044   -12.13076

 INTERNAL STRAIN TENSOR FOR ION   60 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    18.10478    -0.08109     8.70018     2.51681    -1.89098   -10.95472
  y     1.26209     1.03467     1.97852     3.73254    -3.13817    -1.91059
  z    -6.30034     0.05031   -15.88789    -2.07155     2.50082    12.13088

 INTERNAL STRAIN TENSOR FOR ION   61 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     3.70474     1.67087     4.06419    -5.26854     2.99382    -4.40450
  y     0.24278   -28.37140    -5.45378     1.76123   -13.67488     0.67324
  z    -0.82917   -10.21070    -8.19948     3.14598    -9.74972     3.40123

 INTERNAL STRAIN TENSOR FOR ION   62 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -3.70474    -1.67087    -4.06419     5.26854     2.99409    -4.40452
  y    -0.24278    28.37140     5.45378    -1.76123   -13.67511     0.67302
  z    -0.82917   -10.21070    -8.19948     3.14598     9.74949    -3.40117

 INTERNAL STRAIN TENSOR FOR ION   63 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     3.70474     1.67087     4.06419     5.26711    -2.99409    -4.40450
  y    -0.24278    28.37140     5.45378     1.76441   -13.67511    -0.67324
  z    -0.82917   -10.21070    -8.19948    -3.14806     9.74949     3.40123

 INTERNAL STRAIN TENSOR FOR ION   64 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -3.70474    -1.67087    -4.06419    -5.26711    -2.99382    -4.40452
  y     0.24278   -28.37140    -5.45378    -1.76441   -13.67488    -0.67302
  z    -0.82917   -10.21070    -8.19948    -3.14806    -9.74972    -3.40117

 INTERNAL STRAIN TENSOR FOR ION   65 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     1.91725    -1.61916     2.61467     5.47002    -0.20825    -4.99686
  y     0.07731    18.69369    10.73793    -2.06702   -14.57528     1.72759
  z     0.14888   -10.39842   -14.52294     0.36597    12.96428     0.74351

 INTERNAL STRAIN TENSOR FOR ION   66 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -1.91725     1.61916    -2.61467    -5.47002    -0.20828    -4.99685
  y    -0.07731   -18.69369   -10.73793     2.06702   -14.57484     1.72783
  z     0.14888   -10.39842   -14.52294     0.36597   -12.96423    -0.74331

 INTERNAL STRAIN TENSOR FOR ION   67 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     1.91725    -1.61916     2.61467    -5.47203     0.20828    -4.99686
  y    -0.07731   -18.69369   -10.73793    -2.06986   -14.57484    -1.72759
  z     0.14888   -10.39842   -14.52294    -0.37048   -12.96423     0.74351

 INTERNAL STRAIN TENSOR FOR ION   68 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -1.91725     1.61916    -2.61467     5.47203     0.20825    -4.99685
  y     0.07731    18.69369    10.73793     2.06986   -14.57528    -1.72783
  z     0.14888   -10.39842   -14.52294    -0.37048    12.96428    -0.74331

 INTERNAL STRAIN TENSOR FOR ION   69 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -13.06276     4.81851     7.63320    -3.26477    -1.37559    21.30004
  y    -1.12573    14.11542   -11.39679    -2.71928   -18.33741    -0.74208
  z    21.09173   -22.26940     6.58490    -0.98540   -10.66229     2.75974

 INTERNAL STRAIN TENSOR FOR ION   70 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    13.06276    -4.81851    -7.63320     3.26477    -1.37444    21.30027
  y     1.12573   -14.11542    11.39679     2.71928   -18.33723    -0.74221
  z    21.09173   -22.26940     6.58490    -0.98540    10.66131    -2.75897

 INTERNAL STRAIN TENSOR FOR ION   71 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -13.06276     4.81851     7.63320     3.26202     1.37444    21.30004
  y     1.12573   -14.11542    11.39679    -2.73017   -18.33723     0.74208
  z    21.09173   -22.26940     6.58490     0.98623    10.66131     2.75974

 INTERNAL STRAIN TENSOR FOR ION   72 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    13.06276    -4.81851    -7.63320    -3.26202     1.37559    21.30027
  y    -1.12573    14.11542   -11.39679     2.73017   -18.33741     0.74221
  z    21.09173   -22.26940     6.58490     0.98623   -10.66229    -2.75897

 INTERNAL STRAIN TENSOR FOR ION   73 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    32.06446    -0.95801     0.45806     1.07879    -3.94664    -8.36125
  y    -0.49755    11.65465    -5.36524    11.85967    26.10888    -3.68609
  z   -15.13508    24.36139    12.09271    -5.06515    -2.72495    11.70043

 INTERNAL STRAIN TENSOR FOR ION   74 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -32.06446     0.95801    -0.45806    -1.07879    -3.94604    -8.36080
  y     0.49755   -11.65465     5.36524   -11.85967    26.10893    -3.68604
  z   -15.13508    24.36139    12.09271    -5.06515     2.72404   -11.69886

 INTERNAL STRAIN TENSOR FOR ION   75 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    32.06446    -0.95801     0.45806    -1.08877     3.94604    -8.36125
  y     0.49755   -11.65465     5.36524    11.86181    26.10893     3.68609
  z   -15.13508    24.36139    12.09271     5.05015     2.72404    11.70043

 INTERNAL STRAIN TENSOR FOR ION   76 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -32.06446     0.95801    -0.45806     1.08877     3.94664    -8.36080
  y    -0.49755    11.65465    -5.36524   -11.86181    26.10888     3.68604
  z   -15.13508    24.36139    12.09271     5.05015    -2.72495   -11.69886

 INTERNAL STRAIN TENSOR FOR ION   77 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.35026    -1.17311    -1.40969     0.23380     0.21855     0.36520
  y    -0.01365     0.67232     0.19447    -0.09022     0.14154     0.08590
  z    -0.32577    -0.13118    -0.96130     0.62567    -0.31371    -0.73142

 INTERNAL STRAIN TENSOR FOR ION   78 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.35026     1.17311     1.40969    -0.23380     0.21823     0.36523
  y     0.01365    -0.67232    -0.19447     0.09022     0.14098     0.08516
  z    -0.32577    -0.13118    -0.96130     0.62567     0.31434     0.73122

 INTERNAL STRAIN TENSOR FOR ION   79 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.35026    -1.17311    -1.40969    -0.23431    -0.21823     0.36520
  y     0.01365    -0.67232    -0.19447    -0.08748     0.14098    -0.08590
  z    -0.32577    -0.13118    -0.96130    -0.62306     0.31434    -0.73142

 INTERNAL STRAIN TENSOR FOR ION   80 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.35026     1.17311     1.40969     0.23431    -0.21855     0.36523
  y    -0.01365     0.67232     0.19447     0.08748     0.14154    -0.08516
  z    -0.32577    -0.13118    -0.96130    -0.62306    -0.31371     0.73122

 INTERNAL STRAIN TENSORS FROM DISPLACED ATOMS
 ============================================

 INTERNAL STRAIN TENSOR FOR ION    1 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -9.69670   -19.31418     2.50860   -18.37905    -1.78057    -3.09649
  y   -16.94361   -50.32599    -3.52232   -23.93703   -15.01310    -3.45870
  z    -2.92699   -16.32131    -3.84170    -4.38013    -5.47420     0.68024

 INTERNAL STRAIN TENSOR FOR ION    2 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     9.69670    19.31418    -2.50860    18.37905    -1.78057    -3.09649
  y    16.94361    50.32599     3.52232    23.93703   -15.01310    -3.45870
  z    -2.92699   -16.32131    -3.84170    -4.38013     5.47420    -0.68024

 INTERNAL STRAIN TENSOR FOR ION    3 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -9.69670   -19.31418     2.50860    18.37905     1.78057    -3.09649
  y    16.94361    50.32599     3.52232   -23.93703   -15.01310     3.45870
  z    -2.92699   -16.32131    -3.84170     4.38013     5.47420     0.68024

 INTERNAL STRAIN TENSOR FOR ION    4 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     9.69670    19.31418    -2.50860   -18.37905     1.78057    -3.09649
  y   -16.94361   -50.32599    -3.52232    23.93703   -15.01310     3.45870
  z    -2.92699   -16.32131    -3.84170     4.38013    -5.47420    -0.68024

 INTERNAL STRAIN TENSOR FOR ION    5 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    55.42187    11.23854     1.47809    18.04293    -1.52150   -13.54114
  y    14.84080     4.05602    -2.12425    12.21852    -0.80586    -0.13851
  z   -15.37584    -0.60980    -2.36664    -1.61851    -1.05312     3.89047

 INTERNAL STRAIN TENSOR FOR ION    6 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -55.42187   -11.23854    -1.47809   -18.04293    -1.52150   -13.54114
  y   -14.84080    -4.05602     2.12425   -12.21852    -0.80586    -0.13851
  z   -15.37584    -0.60980    -2.36664    -1.61851     1.05312    -3.89047

 INTERNAL STRAIN TENSOR FOR ION    7 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    55.42187    11.23854     1.47809   -18.04293     1.52150   -13.54114
  y   -14.84080    -4.05602     2.12425    12.21852    -0.80586     0.13851
  z   -15.37584    -0.60980    -2.36664     1.61851     1.05312     3.89047

 INTERNAL STRAIN TENSOR FOR ION    8 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -55.42187   -11.23854    -1.47809    18.04293     1.52150   -13.54114
  y    14.84080     4.05602    -2.12425   -12.21852    -0.80586     0.13851
  z   -15.37584    -0.60980    -2.36664     1.61851    -1.05312    -3.89047

 INTERNAL STRAIN TENSOR FOR ION    9 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -44.24850   -13.17687    -7.03390    23.15478    -6.59465    17.54792
  y    20.20223     5.72037    -2.00509   -13.58459     2.35697    -5.13775
  z    19.76860     2.60027     9.18458    -6.91594     0.18631    -9.72903

 INTERNAL STRAIN TENSOR FOR ION   10 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    44.24850    13.17687     7.03390   -23.15478    -6.59465    17.54792
  y   -20.20223    -5.72037     2.00509    13.58459     2.35697    -5.13775
  z    19.76860     2.60027     9.18458    -6.91594    -0.18631     9.72903

 INTERNAL STRAIN TENSOR FOR ION   11 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -44.24850   -13.17687    -7.03390   -23.15478     6.59465    17.54792
  y   -20.20223    -5.72037     2.00509   -13.58459     2.35697     5.13775
  z    19.76860     2.60027     9.18458     6.91594    -0.18631    -9.72903

 INTERNAL STRAIN TENSOR FOR ION   12 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    44.24850    13.17687     7.03390    23.15478     6.59465    17.54792
  y    20.20223     5.72037    -2.00509    13.58459     2.35697     5.13775
  z    19.76860     2.60027     9.18458     6.91594     0.18631     9.72903

 INTERNAL STRAIN TENSOR FOR ION   13 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    11.85011    19.86512     1.06595   -19.11628    -6.01363     4.92022
  y   -18.48090   -31.44957    -7.95710    23.23409    16.80103    -8.08675
  z     4.85931    18.59884     8.62306    -8.27918   -10.27143     3.99597

 INTERNAL STRAIN TENSOR FOR ION   14 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -11.85011   -19.86512    -1.06595    19.11628    -6.01363     4.92022
  y    18.48090    31.44957     7.95710   -23.23409    16.80103    -8.08675
  z     4.85931    18.59884     8.62306    -8.27918    10.27143    -3.99597

 INTERNAL STRAIN TENSOR FOR ION   15 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    11.85011    19.86512     1.06595    19.11628     6.01363     4.92022
  y    18.48090    31.44957     7.95710    23.23409    16.80103     8.08675
  z     4.85931    18.59884     8.62306     8.27918    10.27143     3.99597

 INTERNAL STRAIN TENSOR FOR ION   16 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -11.85011   -19.86512    -1.06595   -19.11628     6.01363     4.92022
  y   -18.48090   -31.44957    -7.95710   -23.23409    16.80103     8.08675
  z     4.85931    18.59884     8.62306     8.27918   -10.27143    -3.99597

 INTERNAL STRAIN TENSOR FOR ION   17 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.44663    -3.30966   -13.66960    -2.55809     4.13453     1.35928
  y    -1.89813   -14.00768   -20.42143    -4.03906    15.22850     4.08167
  z    -0.02961    10.11367    50.71205     4.30402   -19.19926   -13.80205

 INTERNAL STRAIN TENSOR FOR ION   18 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.44663     3.30966    13.66960     2.55809     4.13453     1.35928
  y     1.89813    14.00768    20.42143     4.03906    15.22850     4.08167
  z    -0.02961    10.11367    50.71205     4.30402    19.19926    13.80205

 INTERNAL STRAIN TENSOR FOR ION   19 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.44663    -3.30966   -13.66960     2.55809    -4.13453     1.35928
  y     1.89813    14.00768    20.42143    -4.03906    15.22850    -4.08167
  z    -0.02961    10.11367    50.71205    -4.30402    19.19926   -13.80205

 INTERNAL STRAIN TENSOR FOR ION   20 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.44663     3.30966    13.66960    -2.55809    -4.13453     1.35928
  y    -1.89813   -14.00768   -20.42143     4.03906    15.22850    -4.08167
  z    -0.02961    10.11367    50.71205    -4.30402   -19.19926    13.80205

 INTERNAL STRAIN TENSOR FOR ION   21 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.45656     1.51043    15.27961    -2.70383     5.71158    -3.10399
  y    -2.75342   -16.24071   -21.29836     3.45875   -12.68991     6.91862
  z    -1.80193    -8.39376   -53.11945     6.46128   -19.10205    16.58778

 INTERNAL STRAIN TENSOR FOR ION   22 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.45656    -1.51043   -15.27961     2.70383     5.71158    -3.10399
  y     2.75342    16.24071    21.29836    -3.45875   -12.68991     6.91862
  z    -1.80193    -8.39376   -53.11945     6.46128    19.10205   -16.58778

 INTERNAL STRAIN TENSOR FOR ION   23 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.45656     1.51043    15.27961     2.70383    -5.71158    -3.10399
  y     2.75342    16.24071    21.29836     3.45875   -12.68991    -6.91862
  z    -1.80193    -8.39376   -53.11945    -6.46128    19.10205    16.58778

 INTERNAL STRAIN TENSOR FOR ION   24 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.45656    -1.51043   -15.27961    -2.70383    -5.71158    -3.10399
  y    -2.75342   -16.24071   -21.29836    -3.45875   -12.68991    -6.91862
  z    -1.80193    -8.39376   -53.11945    -6.46128   -19.10205   -16.58778

 INTERNAL STRAIN TENSOR FOR ION   25 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -31.86634    13.83565     2.08558    -8.28351     7.45679     8.93237
  y    -2.20165    30.72094     0.22540    19.52741     6.01725     7.84513
  z    11.28407     7.86797    -1.69050    11.37893     0.54105     0.20066

 INTERNAL STRAIN TENSOR FOR ION   26 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    31.86634   -13.83565    -2.08558     8.28351     7.45679     8.93237
  y     2.20165   -30.72094    -0.22540   -19.52741     6.01725     7.84513
  z    11.28407     7.86797    -1.69050    11.37893    -0.54105    -0.20066

 INTERNAL STRAIN TENSOR FOR ION   27 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -31.86634    13.83565     2.08558     8.28351    -7.45679     8.93237
  y     2.20165   -30.72094    -0.22540    19.52741     6.01725    -7.84513
  z    11.28407     7.86797    -1.69050   -11.37893    -0.54105     0.20066

 INTERNAL STRAIN TENSOR FOR ION   28 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    31.86634   -13.83565    -2.08558    -8.28351    -7.45679     8.93237
  y    -2.20165    30.72094     0.22540   -19.52741     6.01725    -7.84513
  z    11.28407     7.86797    -1.69050   -11.37893     0.54105    -0.20066

 INTERNAL STRAIN TENSOR FOR ION   29 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    25.32245    -5.41162    -1.23521    -7.33449    13.48619   -15.00328
  y    -3.03926    17.80711    -0.55780   -10.96531   -11.40981    13.66727
  z   -18.32826   -13.80927     3.45540    18.37351     0.03492    -1.05575

 INTERNAL STRAIN TENSOR FOR ION   30 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -25.32245     5.41162     1.23521     7.33449    13.48619   -15.00328
  y     3.03926   -17.80711     0.55780    10.96531   -11.40981    13.66727
  z   -18.32826   -13.80927     3.45540    18.37351    -0.03492     1.05575

 INTERNAL STRAIN TENSOR FOR ION   31 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    25.32245    -5.41162    -1.23521     7.33449   -13.48619   -15.00328
  y     3.03926   -17.80711     0.55780   -10.96531   -11.40981   -13.66727
  z   -18.32826   -13.80927     3.45540   -18.37351    -0.03492    -1.05575

 INTERNAL STRAIN TENSOR FOR ION   32 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -25.32245     5.41162     1.23521    -7.33449   -13.48619   -15.00328
  y    -3.03926    17.80711    -0.55780    10.96531   -11.40981   -13.66727
  z   -18.32826   -13.80927     3.45540   -18.37351     0.03492     1.05575

 INTERNAL STRAIN TENSOR FOR ION   33 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -1.55848     0.28313    -3.07107     2.32385    -8.11117     1.35474
  y     0.34336    -3.96158    38.60944     1.52366    -1.74813   -10.22083
  z     1.66125    -1.35474     3.84740    -8.93246    30.50821    -3.54188

 INTERNAL STRAIN TENSOR FOR ION   34 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     1.55848    -0.28313     3.07107    -2.32385    -8.11117     1.35474
  y    -0.34336     3.96158   -38.60944    -1.52366    -1.74813   -10.22083
  z     1.66125    -1.35474     3.84740    -8.93246   -30.50821     3.54188

 INTERNAL STRAIN TENSOR FOR ION   35 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -1.55848     0.28313    -3.07107    -2.32385     8.11117     1.35474
  y    -0.34336     3.96158   -38.60944     1.52366    -1.74813    10.22083
  z     1.66125    -1.35474     3.84740     8.93246   -30.50821    -3.54188

 INTERNAL STRAIN TENSOR FOR ION   36 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     1.55848    -0.28313     3.07107     2.32385     8.11117     1.35474
  y     0.34336    -3.96158    38.60944    -1.52366    -1.74813    10.22083
  z     1.66125    -1.35474     3.84740     8.93246    30.50821     3.54188

 INTERNAL STRAIN TENSOR FOR ION   37 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -11.92541    -3.12305    -4.79787     7.52901    -4.40358     7.87840
  y     2.97087    13.69784     5.38971    -6.96735     9.40748    -4.58052
  z     5.62739     7.38895     3.71204    -6.04828     5.94213    -4.93721

 INTERNAL STRAIN TENSOR FOR ION   38 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    11.92541     3.12305     4.79787    -7.52901    -4.40358     7.87840
  y    -2.97087   -13.69784    -5.38971     6.96735     9.40748    -4.58052
  z     5.62739     7.38895     3.71204    -6.04828    -5.94213     4.93721

 INTERNAL STRAIN TENSOR FOR ION   39 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -11.92541    -3.12305    -4.79787    -7.52901     4.40358     7.87840
  y    -2.97087   -13.69784    -5.38971    -6.96735     9.40748     4.58052
  z     5.62739     7.38895     3.71204     6.04828    -5.94213    -4.93721

 INTERNAL STRAIN TENSOR FOR ION   40 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    11.92541     3.12305     4.79787     7.52901     4.40358     7.87840
  y     2.97087    13.69784     5.38971     6.96735     9.40748     4.58052
  z     5.62739     7.38895     3.71204     6.04828     5.94213     4.93721

 INTERNAL STRAIN TENSOR FOR ION   41 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     5.72297    -1.45741     8.33076     2.37786    -1.40841    -8.09968
  y    -0.52592     5.47683     9.99001     1.60979    -7.99161    -1.54125
  z    -4.55232    -5.32586   -17.71671    -3.81580    10.20223     8.86770

 INTERNAL STRAIN TENSOR FOR ION   42 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -5.72297     1.45741    -8.33076    -2.37786    -1.40841    -8.09968
  y     0.52592    -5.47683    -9.99001    -1.60979    -7.99161    -1.54125
  z    -4.55232    -5.32586   -17.71671    -3.81580   -10.20223    -8.86770

 INTERNAL STRAIN TENSOR FOR ION   43 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     5.72297    -1.45741     8.33076    -2.37786     1.40841    -8.09968
  y     0.52592    -5.47683    -9.99001     1.60979    -7.99161     1.54125
  z    -4.55232    -5.32586   -17.71671     3.81580   -10.20223     8.86770

 INTERNAL STRAIN TENSOR FOR ION   44 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -5.72297     1.45741    -8.33076     2.37786     1.40841    -8.09968
  y    -0.52592     5.47683     9.99001    -1.60979    -7.99161     1.54125
  z    -4.55232    -5.32586   -17.71671     3.81580    10.20223    -8.86770

 INTERNAL STRAIN TENSOR FOR ION   45 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.20535    -1.31917    -0.04425     0.44709    -2.20729     0.13323
  y     0.41593    35.11635     1.76706    -1.65390     0.52055    -0.64268
  z     0.39655     0.54615     0.21658    -2.05197     7.60165    -0.36886

 INTERNAL STRAIN TENSOR FOR ION   46 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.20535     1.31917     0.04425    -0.44709    -2.20729     0.13323
  y    -0.41593   -35.11635    -1.76706     1.65390     0.52055    -0.64268
  z     0.39655     0.54615     0.21658    -2.05197    -7.60165     0.36886

 INTERNAL STRAIN TENSOR FOR ION   47 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.20535    -1.31917    -0.04425    -0.44709     2.20729     0.13323
  y    -0.41593   -35.11635    -1.76706    -1.65390     0.52055     0.64268
  z     0.39655     0.54615     0.21658     2.05197    -7.60165    -0.36886

 INTERNAL STRAIN TENSOR FOR ION   48 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.20535     1.31917     0.04425     0.44709     2.20729     0.13323
  y     0.41593    35.11635     1.76706     1.65390     0.52055     0.64268
  z     0.39655     0.54615     0.21658     2.05197     7.60165     0.36886

 INTERNAL STRAIN TENSOR FOR ION   49 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -2.85570    -1.54520    -1.05012    -5.65708     1.24084     3.32172
  y    -0.33583   -26.65641    -0.82804    -2.65833    10.30721     0.25629
  z     1.28855     9.10984     5.25147     1.45280    -7.66187    -1.41066

 INTERNAL STRAIN TENSOR FOR ION   50 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     2.85570     1.54520     1.05012     5.65708     1.24084     3.32172
  y     0.33583    26.65641     0.82804     2.65833    10.30721     0.25629
  z     1.28855     9.10984     5.25147     1.45280     7.66187     1.41066

 INTERNAL STRAIN TENSOR FOR ION   51 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -2.85570    -1.54520    -1.05012     5.65708    -1.24084     3.32172
  y     0.33583    26.65641     0.82804    -2.65833    10.30721    -0.25629
  z     1.28855     9.10984     5.25147    -1.45280     7.66187    -1.41066

 INTERNAL STRAIN TENSOR FOR ION   52 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     2.85570     1.54520     1.05012    -5.65708    -1.24084     3.32172
  y    -0.33583   -26.65641    -0.82804     2.65833    10.30721    -0.25629
  z     1.28855     9.10984     5.25147    -1.45280    -7.66187     1.41066

 INTERNAL STRAIN TENSOR FOR ION   53 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -2.30466    -0.57143    -1.71399     3.88627    -0.93033     4.54740
  y    -1.66859    15.05326     8.23200    -1.45385    12.41382    -0.46081
  z    -0.20238     8.75581    15.76893    -1.21726    12.26498    -1.53787

 INTERNAL STRAIN TENSOR FOR ION   54 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     2.30466     0.57143     1.71399    -3.88627    -0.93033     4.54740
  y     1.66859   -15.05326    -8.23200     1.45385    12.41382    -0.46081
  z    -0.20238     8.75581    15.76893    -1.21726   -12.26498     1.53787

 INTERNAL STRAIN TENSOR FOR ION   55 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -2.30466    -0.57143    -1.71399    -3.88627     0.93033     4.54740
  y     1.66859   -15.05326    -8.23200    -1.45385    12.41382     0.46081
  z    -0.20238     8.75581    15.76893     1.21726   -12.26498    -1.53787

 INTERNAL STRAIN TENSOR FOR ION   56 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     2.30466     0.57143     1.71399     3.88627     0.93033     4.54740
  y    -1.66859    15.05326     8.23200     1.45385    12.41382     0.46081
  z    -0.20238     8.75581    15.76893     1.21726    12.26498     1.53787

 INTERNAL STRAIN TENSOR FOR ION   57 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -17.97812     0.27751    -8.52950     2.55317     1.99316   -11.01974
  y     1.43476     1.20248     2.08304    -3.71876    -3.19674     1.99342
  z    -6.03612     0.52052   -15.67387     2.05976     2.48989   -12.07482

 INTERNAL STRAIN TENSOR FOR ION   58 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    17.97812    -0.27751     8.52950    -2.55317     1.99316   -11.01974
  y    -1.43476    -1.20248    -2.08304     3.71876    -3.19674     1.99342
  z    -6.03612     0.52052   -15.67387     2.05976    -2.48989    12.07482

 INTERNAL STRAIN TENSOR FOR ION   59 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -17.97812     0.27751    -8.52950    -2.55317    -1.99316   -11.01974
  y    -1.43476    -1.20248    -2.08304    -3.71876    -3.19674    -1.99342
  z    -6.03612     0.52052   -15.67387    -2.05976    -2.48989   -12.07482

 INTERNAL STRAIN TENSOR FOR ION   60 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    17.97812    -0.27751     8.52950     2.55317    -1.99316   -11.01974
  y     1.43476     1.20248     2.08304     3.71876    -3.19674    -1.99342
  z    -6.03612     0.52052   -15.67387    -2.05976     2.48989    12.07482

 INTERNAL STRAIN TENSOR FOR ION   61 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     3.74479     1.96171     4.21706    -5.39028     3.06522    -4.43191
  y     0.66564   -27.88862    -4.92373     1.82241   -13.73943     0.80370
  z    -0.66990    -9.98949    -7.94213     3.15575    -9.75804     3.44213

 INTERNAL STRAIN TENSOR FOR ION   62 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -3.74479    -1.96171    -4.21706     5.39028     3.06522    -4.43191
  y    -0.66564    27.88862     4.92373    -1.82241   -13.73943     0.80370
  z    -0.66990    -9.98949    -7.94213     3.15575     9.75804    -3.44213

 INTERNAL STRAIN TENSOR FOR ION   63 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     3.74479     1.96171     4.21706     5.39028    -3.06522    -4.43191
  y    -0.66564    27.88862     4.92373     1.82241   -13.73943    -0.80370
  z    -0.66990    -9.98949    -7.94213    -3.15575     9.75804     3.44213

 INTERNAL STRAIN TENSOR FOR ION   64 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -3.74479    -1.96171    -4.21706    -5.39028    -3.06522    -4.43191
  y     0.66564   -27.88862    -4.92373    -1.82241   -13.73943    -0.80370
  z    -0.66990    -9.98949    -7.94213    -3.15575    -9.75804    -3.44213

 INTERNAL STRAIN TENSOR FOR ION   65 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     1.60109    -1.74271     2.49806     5.36382    -0.12927    -4.94389
  y     0.08702    18.62754    10.63268    -2.16113   -14.61432     1.55712
  z     0.29252   -10.26395   -14.44611     0.31673    13.03483     0.78881

 INTERNAL STRAIN TENSOR FOR ION   66 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -1.60109     1.74271    -2.49806    -5.36382    -0.12927    -4.94389
  y    -0.08702   -18.62754   -10.63268     2.16113   -14.61432     1.55712
  z     0.29252   -10.26395   -14.44611     0.31673   -13.03483    -0.78881

 INTERNAL STRAIN TENSOR FOR ION   67 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     1.60109    -1.74271     2.49806    -5.36382     0.12927    -4.94389
  y    -0.08702   -18.62754   -10.63268    -2.16113   -14.61432    -1.55712
  z     0.29252   -10.26395   -14.44611    -0.31673   -13.03483     0.78881

 INTERNAL STRAIN TENSOR FOR ION   68 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -1.60109     1.74271    -2.49806     5.36382     0.12927    -4.94389
  y     0.08702    18.62754    10.63268     2.16113   -14.61432    -1.55712
  z     0.29252   -10.26395   -14.44611    -0.31673    13.03483    -0.78881

 INTERNAL STRAIN TENSOR FOR ION   69 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -12.74423     4.97705     7.97615    -3.33613    -1.35541    21.41869
  y    -1.00602    14.49422   -11.47599    -2.62531   -18.69561    -0.68894
  z    21.33182   -22.31986     6.70679    -0.91450   -10.90852     2.96501

 INTERNAL STRAIN TENSOR FOR ION   70 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    12.74423    -4.97705    -7.97615     3.33613    -1.35541    21.41869
  y     1.00602   -14.49422    11.47599     2.62531   -18.69561    -0.68894
  z    21.33182   -22.31986     6.70679    -0.91450    10.90852    -2.96501

 INTERNAL STRAIN TENSOR FOR ION   71 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -12.74423     4.97705     7.97615     3.33613     1.35541    21.41869
  y     1.00602   -14.49422    11.47599    -2.62531   -18.69561     0.68894
  z    21.33182   -22.31986     6.70679     0.91450    10.90852     2.96501

 INTERNAL STRAIN TENSOR FOR ION   72 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    12.74423    -4.97705    -7.97615    -3.33613     1.35541    21.41869
  y    -1.00602    14.49422   -11.47599     2.62531   -18.69561     0.68894
  z    21.33182   -22.31986     6.70679     0.91450   -10.90852    -2.96501

 INTERNAL STRAIN TENSOR FOR ION   73 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    31.98110    -1.03274     0.50146     1.08494    -4.01278    -8.25789
  y    -0.70504    11.59260    -5.48353    11.84799    26.36648    -3.72184
  z   -15.16868    24.37691    12.03998    -5.07035    -2.68482    11.68839

 INTERNAL STRAIN TENSOR FOR ION   74 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -31.98110     1.03274    -0.50146    -1.08494    -4.01278    -8.25789
  y     0.70504   -11.59260     5.48353   -11.84799    26.36648    -3.72184
  z   -15.16868    24.37691    12.03998    -5.07035     2.68482   -11.68839

 INTERNAL STRAIN TENSOR FOR ION   75 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    31.98110    -1.03274     0.50146    -1.08494     4.01278    -8.25789
  y     0.70504   -11.59260     5.48353    11.84799    26.36648     3.72184
  z   -15.16868    24.37691    12.03998     5.07035     2.68482    11.68839

 INTERNAL STRAIN TENSOR FOR ION   76 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x   -31.98110     1.03274    -0.50146     1.08494     4.01278    -8.25789
  y    -0.70504    11.59260    -5.48353   -11.84799    26.36648     3.72184
  z   -15.16868    24.37691    12.03998     5.07035    -2.68482   -11.68839

 INTERNAL STRAIN TENSOR FOR ION   77 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.08652    -1.39832    -1.67412     0.19608     0.17221     0.30172
  y    -0.18672     0.53275     0.04670    -0.08888     0.11460     0.06496
  z    -0.32546    -0.15857    -0.97928     0.61884    -0.32433    -0.90298

 INTERNAL STRAIN TENSOR FOR ION   78 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.08652     1.39832     1.67412    -0.19608     0.17221     0.30172
  y     0.18672    -0.53275    -0.04670     0.08888     0.11460     0.06496
  z    -0.32546    -0.15857    -0.97928     0.61884     0.32433     0.90298

 INTERNAL STRAIN TENSOR FOR ION   79 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.08652    -1.39832    -1.67412    -0.19608    -0.17221     0.30172
  y     0.18672    -0.53275    -0.04670    -0.08888     0.11460    -0.06496
  z    -0.32546    -0.15857    -0.97928    -0.61884     0.32433    -0.90298

 INTERNAL STRAIN TENSOR FOR ION   80 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.08652     1.39832     1.67412     0.19608    -0.17221     0.30172
  y    -0.18672     0.53275     0.04670     0.08888     0.11460    -0.06496
  z    -0.32546    -0.15857    -0.97928    -0.61884    -0.32433     0.90298


--------------------------------------------------------------------------------------------------------



 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------


   1 f  =  100.163287 THz   629.344492 2PiTHz 3341.087509 cm-1   414.242205 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.000018    0.000312    0.000046  
      5.851736  4.410083  7.778322     0.000018   -0.000312    0.000046  
      7.232275  0.584821  2.052923    -0.000018   -0.000312    0.000046  
      1.490399  7.065702  7.778322     0.000018    0.000312    0.000046  
      1.178486  1.789068  2.037196     0.000338    0.000181    0.000180  
      7.544188  5.861456  7.762595    -0.000338   -0.000181    0.000180  
      5.539823  2.036194  2.037196     0.000338   -0.000181    0.000180  
      3.182851  5.614330  7.762595    -0.000338    0.000181    0.000180  
      3.887500  5.580352  0.479053     0.001568    0.000106   -0.000400  
      4.835174  2.070172  6.204451    -0.001568   -0.000106   -0.000400  
      8.248836  5.895434  0.479053     0.001568   -0.000106   -0.000400  
      0.473837  1.755090  6.204451    -0.001568    0.000106   -0.000400  
      2.199211  7.041830  0.443829     0.000736   -0.000962    0.000261  
      6.523463  0.608693  6.169228    -0.000736    0.000962    0.000261  
      6.560548  4.433955  0.443829     0.000736    0.000962    0.000261  
      2.162126  3.216569  6.169228    -0.000736   -0.000962    0.000261  
      4.959438  4.934854  3.060318     0.000420    0.000578   -0.001667  
      3.763236  2.715669  8.785716    -0.000420   -0.000578   -0.001667  
      0.598101  6.540931  3.060318     0.000420   -0.000578   -0.001667  
      8.124573  1.109593  8.785716    -0.000420    0.000578   -0.001667  
      4.399996  4.877379  5.220957     0.001161   -0.001172   -0.001654  
      4.322678  2.773144 10.946356    -0.001161    0.001172   -0.001654  
      0.038659  6.598406  5.220957     0.001161    0.001172   -0.001654  
      8.684015  1.052118 10.946356    -0.001161   -0.001172   -0.001654  
      2.372443  2.124064  1.739431    -0.000311   -0.000713   -0.000407  
      6.350230  5.526460  7.464830     0.000311    0.000713   -0.000407  
      6.733780  1.701198  1.739431    -0.000311    0.000713   -0.000407  
      1.988894  5.949326  7.464830     0.000311   -0.000713   -0.000407  
      2.811679  6.048306  0.951557    -0.002072    0.001644    0.000233  
      5.910995  1.602218  6.676955     0.002072   -0.001644    0.000233  
      7.173016  5.427480  0.951557    -0.002072   -0.001644    0.000233  
      1.549658  2.223044  6.676955     0.002072    0.001644    0.000233  
      4.707181  4.302981  4.136493    -0.001110    0.000749    0.004071  
      4.015493  3.347543  9.861892     0.001110   -0.000749    0.004071  
      0.345844  7.172805  4.136493    -0.001110   -0.000749    0.004071  
      8.376830  0.477719  9.861892     0.001110    0.000749    0.004071  
      2.988324  1.397349  1.170667    -0.000671    0.001556    0.000813  
      5.734350  6.253175  6.896065     0.000671   -0.001556    0.000813  
      7.349660  2.427913  1.170667    -0.000671   -0.001556    0.000813  
      1.373013  5.222611  6.896065     0.000671    0.001556    0.000813  
      2.377273  5.572050  1.853153     0.001097   -0.000251   -0.001202  
      6.345400  2.078474  7.578551    -0.001097    0.000251   -0.001202  
      6.738610  5.903736  1.853153     0.001097    0.000251   -0.001202  
      1.984064  1.746788  7.578551    -0.001097   -0.000251   -0.001202  
      4.762692  3.195889  4.114365     0.000056   -0.002888   -0.001907  
      3.959981  4.454636  9.839763    -0.000056    0.002888   -0.001907  
      0.401355  0.629373  4.114365     0.000056    0.002888   -0.001907  
      8.321318  7.021150  9.839763    -0.000056   -0.002888   -0.001907  
      0.716092  4.851590  3.463003     0.002553    0.005688   -0.001972  
      8.006581  2.798934  9.188402    -0.002553   -0.005688   -0.001972  
      5.077429  6.624195  3.463003     0.002553   -0.005688   -0.001972  
      3.645245  1.026328  9.188402    -0.002553    0.005688   -0.001972  
      0.741173  3.152472  3.130741    -0.001843    0.000971    0.003119  
      7.981501  4.498052  8.856139     0.001843   -0.000971    0.003119  
      5.102510  0.672790  3.130741    -0.001843   -0.000971    0.003119  
      3.620164  6.977734  8.856139     0.001843    0.000971    0.003119  
      1.385738  3.727029  4.604545     0.000822    0.000030    0.001209  
      7.336936  3.923495 10.329944    -0.000822   -0.000030    0.001209  
      5.747075  0.098233  4.604545     0.000822   -0.000030    0.001209  
      2.975599  7.552291 10.329944    -0.000822    0.000030    0.001209  
      7.950181  4.680417  4.997469    -0.053381    0.366683    0.214027  
      0.772493  2.970107 10.722868     0.053381   -0.366683    0.214027  
      3.588844  6.795369  4.997469    -0.053381   -0.366683    0.214027  
      5.133830  0.855155 10.722868     0.053381    0.366683    0.214027  
      8.132399  3.031491  5.173692    -0.013865    0.155270   -0.149509  
      0.590274  4.619033 10.899090     0.013865   -0.155270   -0.149509  
      3.771062  0.793771  5.173692    -0.013865   -0.155270   -0.149509  
      4.951611  6.856753 10.899090     0.013865    0.155270   -0.149509  
      0.630904  3.881737  3.882366    -0.000984   -0.002238   -0.001182  
      8.091770  3.768787  9.607764     0.000984    0.002238   -0.001182  
      4.992241  7.594049  3.882366    -0.000984    0.002238   -0.001182  
      3.730432  0.056475  9.607764     0.000984   -0.002238   -0.001182  
      8.045811  3.792551  4.477018     0.018828   -0.139607   -0.016243  
      0.676863  3.857973 10.202416    -0.018828    0.139607   -0.016243  
      3.684474  0.032711  4.477018     0.018828    0.139607   -0.016243  
      5.038200  7.617813 10.202416    -0.018828   -0.139607   -0.016243  
      4.723729  3.820327  1.265207    -0.000042   -0.000587   -0.000021  
      3.998945  3.830197  6.990605     0.000042    0.000587   -0.000021  
      0.362392  0.004935  1.265207    -0.000042    0.000587   -0.000021  
      8.360281  7.645589  6.990605     0.000042   -0.000587   -0.000021  

   2 f  =  100.163019 THz   629.342807 2PiTHz 3341.078568 cm-1   414.241097 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.000207    0.000571    0.000068  
      5.851736  4.410083  7.778322     0.000207    0.000571   -0.000068  
      7.232275  0.584821  2.052923     0.000207   -0.000571    0.000068  
      1.490399  7.065702  7.778322     0.000207   -0.000571   -0.000068  
      1.178486  1.789068  2.037196     0.000377   -0.000062    0.000085  
      7.544188  5.861456  7.762595     0.000377   -0.000062   -0.000085  
      5.539823  2.036194  2.037196     0.000377    0.000062    0.000085  
      3.182851  5.614330  7.762595     0.000377    0.000062   -0.000085  
      3.887500  5.580352  0.479053     0.001637    0.000020   -0.000301  
      4.835174  2.070172  6.204451     0.001637    0.000020    0.000301  
      8.248836  5.895434  0.479053     0.001637   -0.000020   -0.000301  
      0.473837  1.755090  6.204451     0.001637   -0.000020    0.000301  
      2.199211  7.041830  0.443829     0.000696   -0.001085    0.000340  
      6.523463  0.608693  6.169228     0.000696   -0.001085   -0.000340  
      6.560548  4.433955  0.443829     0.000696    0.001085    0.000340  
      2.162126  3.216569  6.169228     0.000696    0.001085   -0.000340  
      4.959438  4.934854  3.060318    -0.000341   -0.000220    0.001126  
      3.763236  2.715669  8.785716    -0.000341   -0.000220   -0.001126  
      0.598101  6.540931  3.060318    -0.000341    0.000220    0.001126  
      8.124573  1.109593  8.785716    -0.000341    0.000220   -0.001126  
      4.399996  4.877379  5.220957    -0.001091    0.001198    0.001443  
      4.322678  2.773144 10.946356    -0.001091    0.001198   -0.001443  
      0.038659  6.598406  5.220957    -0.001091   -0.001198    0.001443  
      8.684015  1.052118 10.946356    -0.001091   -0.001198   -0.001443  
      2.372443  2.124064  1.739431    -0.000594   -0.000893   -0.000201  
      6.350230  5.526460  7.464830    -0.000594   -0.000893    0.000201  
      6.733780  1.701198  1.739431    -0.000594    0.000893   -0.000201  
      1.988894  5.949326  7.464830    -0.000594    0.000893    0.000201  
      2.811679  6.048306  0.951557    -0.002114    0.001865    0.000095  
      5.910995  1.602218  6.676955    -0.002114    0.001865   -0.000095  
      7.173016  5.427480  0.951557    -0.002114   -0.001865    0.000095  
      1.549658  2.223044  6.676955    -0.002114   -0.001865   -0.000095  
      4.707181  4.302981  4.136493     0.000987   -0.001251   -0.003485  
      4.015493  3.347543  9.861892     0.000987   -0.001251    0.003485  
      0.345844  7.172805  4.136493     0.000987    0.001251   -0.003485  
      8.376830  0.477719  9.861892     0.000987    0.001251    0.003485  
      2.988324  1.397349  1.170667    -0.000377    0.001504    0.000663  
      5.734350  6.253175  6.896065    -0.000377    0.001504   -0.000663  
      7.349660  2.427913  1.170667    -0.000377   -0.001504    0.000663  
      1.373013  5.222611  6.896065    -0.000377   -0.001504   -0.000663  
      2.377273  5.572050  1.853153     0.001300   -0.000400   -0.001338  
      6.345400  2.078474  7.578551     0.001300   -0.000400    0.001338  
      6.738610  5.903736  1.853153     0.001300    0.000400   -0.001338  
      1.984064  1.746788  7.578551     0.001300    0.000400    0.001338  
      4.762692  3.195889  4.114365    -0.000013    0.003830    0.001646  
      3.959981  4.454636  9.839763    -0.000013    0.003830   -0.001646  
      0.401355  0.629373  4.114365    -0.000013   -0.003830    0.001646  
      8.321318  7.021150  9.839763    -0.000013   -0.003830   -0.001646  
      0.716092  4.851590  3.463003    -0.002680   -0.007160    0.003208  
      8.006581  2.798934  9.188402    -0.002680   -0.007160   -0.003208  
      5.077429  6.624195  3.463003    -0.002680    0.007160    0.003208  
      3.645245  1.026328  9.188402    -0.002680    0.007160   -0.003208  
      0.741173  3.152472  3.130741     0.002457   -0.004850   -0.006608  
      7.981501  4.498052  8.856139     0.002457   -0.004850    0.006608  
      5.102510  0.672790  3.130741     0.002457    0.004850   -0.006608  
      3.620164  6.977734  8.856139     0.002457    0.004850    0.006608  
      1.385738  3.727029  4.604545    -0.000609   -0.000072   -0.001208  
      7.336936  3.923495 10.329944    -0.000609   -0.000072    0.001208  
      5.747075  0.098233  4.604545    -0.000609    0.000072   -0.001208  
      2.975599  7.552291 10.329944    -0.000609    0.000072    0.001208  
      7.950181  4.680417  4.997469     0.053321   -0.365577   -0.213365  
      0.772493  2.970107 10.722868     0.053321   -0.365577    0.213365  
      3.588844  6.795369  4.997469     0.053321    0.365577   -0.213365  
      5.133830  0.855155 10.722868     0.053321    0.365577    0.213365  
      8.132399  3.031491  5.173692     0.013909   -0.157038    0.150893  
      0.590274  4.619033 10.899090     0.013909   -0.157038   -0.150893  
      3.771062  0.793771  5.173692     0.013909    0.157038    0.150893  
      4.951611  6.856753 10.899090     0.013909    0.157038   -0.150893  
      0.630904  3.881737  3.882366     0.000886    0.003473    0.001857  
      8.091770  3.768787  9.607764     0.000886    0.003473   -0.001857  
      4.992241  7.594049  3.882366     0.000886   -0.003473    0.001857  
      3.730432  0.056475  9.607764     0.000886   -0.003473   -0.001857  
      8.045811  3.792551  4.477018    -0.018871    0.139790    0.015656  
      0.676863  3.857973 10.202416    -0.018871    0.139790   -0.015656  
      3.684474  0.032711  4.477018    -0.018871   -0.139790    0.015656  
      5.038200  7.617813 10.202416    -0.018871   -0.139790   -0.015656  
      4.723729  3.820327  1.265207    -0.000096   -0.000803   -0.000278  
      3.998945  3.830197  6.990605    -0.000096   -0.000803    0.000278  
      0.362392  0.004935  1.265207    -0.000096    0.000803   -0.000278  
      8.360281  7.645589  6.990605    -0.000096    0.000803    0.000278  

   3 f  =  100.157499 THz   629.308124 2PiTHz 3340.894441 cm-1   414.218268 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.000364   -0.000508   -0.000092  
      5.851736  4.410083  7.778322     0.000364    0.000508   -0.000092  
      7.232275  0.584821  2.052923     0.000364   -0.000508    0.000092  
      1.490399  7.065702  7.778322    -0.000364    0.000508    0.000092  
      1.178486  1.789068  2.037196    -0.000605   -0.000370   -0.000103  
      7.544188  5.861456  7.762595     0.000605    0.000370   -0.000103  
      5.539823  2.036194  2.037196     0.000605   -0.000370    0.000103  
      3.182851  5.614330  7.762595    -0.000605    0.000370    0.000103  
      3.887500  5.580352  0.479053     0.001298    0.000266   -0.000420  
      4.835174  2.070172  6.204451    -0.001298   -0.000266   -0.000420  
      8.248836  5.895434  0.479053    -0.001298    0.000266    0.000420  
      0.473837  1.755090  6.204451     0.001298   -0.000266    0.000420  
      2.199211  7.041830  0.443829     0.000614   -0.000437    0.000221  
      6.523463  0.608693  6.169228    -0.000614    0.000437    0.000221  
      6.560548  4.433955  0.443829    -0.000614   -0.000437   -0.000221  
      2.162126  3.216569  6.169228     0.000614    0.000437   -0.000221  
      4.959438  4.934854  3.060318     0.000226    0.000463   -0.001381  
      3.763236  2.715669  8.785716    -0.000226   -0.000463   -0.001381  
      0.598101  6.540931  3.060318    -0.000226    0.000463    0.001381  
      8.124573  1.109593  8.785716     0.000226   -0.000463    0.001381  
      4.399996  4.877379  5.220957     0.001238   -0.001034   -0.001523  
      4.322678  2.773144 10.946356    -0.001238    0.001034   -0.001523  
      0.038659  6.598406  5.220957    -0.001238   -0.001034    0.001523  
      8.684015  1.052118 10.946356     0.001238    0.001034    0.001523  
      2.372443  2.124064  1.739431     0.001080    0.000780    0.000013  
      6.350230  5.526460  7.464830    -0.001080   -0.000780    0.000013  
      6.733780  1.701198  1.739431    -0.001080    0.000780   -0.000013  
      1.988894  5.949326  7.464830     0.001080   -0.000780   -0.000013  
      2.811679  6.048306  0.951557    -0.002188    0.001164    0.000567  
      5.910995  1.602218  6.676955     0.002188   -0.001164    0.000567  
      7.173016  5.427480  0.951557     0.002188    0.001164   -0.000567  
      1.549658  2.223044  6.676955    -0.002188   -0.001164   -0.000567  
      4.707181  4.302981  4.136493    -0.000871    0.000649    0.003669  
      4.015493  3.347543  9.861892     0.000871   -0.000649    0.003669  
      0.345844  7.172805  4.136493     0.000871    0.000649   -0.003669  
      8.376830  0.477719  9.861892    -0.000871   -0.000649   -0.003669  
      2.988324  1.397349  1.170667     0.000317    0.000422   -0.000027  
      5.734350  6.253175  6.896065    -0.000317   -0.000422   -0.000027  
      7.349660  2.427913  1.170667    -0.000317    0.000422    0.000027  
      1.373013  5.222611  6.896065     0.000317   -0.000422    0.000027  
      2.377273  5.572050  1.853153     0.001661    0.000278   -0.002592  
      6.345400  2.078474  7.578551    -0.001661   -0.000278   -0.002592  
      6.738610  5.903736  1.853153    -0.001661    0.000278    0.002592  
      1.984064  1.746788  7.578551     0.001661   -0.000278    0.002592  
      4.762692  3.195889  4.114365     0.000010   -0.002420   -0.001769  
      3.959981  4.454636  9.839763    -0.000010    0.002420   -0.001769  
      0.401355  0.629373  4.114365    -0.000010   -0.002420    0.001769  
      8.321318  7.021150  9.839763     0.000010    0.002420    0.001769  
      0.716092  4.851590  3.463003    -0.002677   -0.007829    0.003128  
      8.006581  2.798934  9.188402     0.002677    0.007829    0.003128  
      5.077429  6.624195  3.463003     0.002677   -0.007829   -0.003128  
      3.645245  1.026328  9.188402    -0.002677    0.007829   -0.003128  
      0.741173  3.152472  3.130741     0.001558    0.000028   -0.002231  
      7.981501  4.498052  8.856139    -0.001558   -0.000028   -0.002231  
      5.102510  0.672790  3.130741    -0.001558    0.000028    0.002231  
      3.620164  6.977734  8.856139     0.001558   -0.000028    0.002231  
      1.385738  3.727029  4.604545    -0.000835    0.000635   -0.001866  
      7.336936  3.923495 10.329944     0.000835   -0.000635   -0.001866  
      5.747075  0.098233  4.604545     0.000835    0.000635    0.001866  
      2.975599  7.552291 10.329944    -0.000835   -0.000635    0.001866  
      7.950181  4.680417  4.997469     0.053672   -0.369556   -0.215343  
      0.772493  2.970107 10.722868    -0.053672    0.369556   -0.215343  
      3.588844  6.795369  4.997469    -0.053672   -0.369556    0.215343  
      5.133830  0.855155 10.722868     0.053672    0.369556    0.215343  
      8.132399  3.031491  5.173692     0.013815   -0.150389    0.145577  
      0.590274  4.619033 10.899090    -0.013815    0.150389    0.145577  
      3.771062  0.793771  5.173692    -0.013815   -0.150389   -0.145577  
      4.951611  6.856753 10.899090     0.013815    0.150389   -0.145577  
      0.630904  3.881737  3.882366     0.001285    0.002374    0.000914  
      8.091770  3.768787  9.607764    -0.001285   -0.002374    0.000914  
      4.992241  7.594049  3.882366    -0.001285    0.002374   -0.000914  
      3.730432  0.056475  9.607764     0.001285   -0.002374   -0.000914  
      8.045811  3.792551  4.477018    -0.019024    0.139113    0.017574  
      0.676863  3.857973 10.202416     0.019024   -0.139113    0.017574  
      3.684474  0.032711  4.477018     0.019024    0.139113   -0.017574  
      5.038200  7.617813 10.202416    -0.019024   -0.139113   -0.017574  
      4.723729  3.820327  1.265207     0.000239   -0.000409   -0.000125  
      3.998945  3.830197  6.990605    -0.000239    0.000409   -0.000125  
      0.362392  0.004935  1.265207    -0.000239   -0.000409    0.000125  
      8.360281  7.645589  6.990605     0.000239    0.000409    0.000125  

   4 f  =  100.155308 THz   629.294361 2PiTHz 3340.821376 cm-1   414.209209 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.000160   -0.000195    0.000123  
      5.851736  4.410083  7.778322    -0.000160   -0.000195   -0.000123  
      7.232275  0.584821  2.052923     0.000160   -0.000195   -0.000123  
      1.490399  7.065702  7.778322     0.000160   -0.000195    0.000123  
      1.178486  1.789068  2.037196    -0.000373    0.000089   -0.000138  
      7.544188  5.861456  7.762595    -0.000373    0.000089    0.000138  
      5.539823  2.036194  2.037196     0.000373    0.000089    0.000138  
      3.182851  5.614330  7.762595     0.000373    0.000089   -0.000138  
      3.887500  5.580352  0.479053     0.001627    0.000087   -0.000471  
      4.835174  2.070172  6.204451     0.001627    0.000087    0.000471  
      8.248836  5.895434  0.479053    -0.001627    0.000087    0.000471  
      0.473837  1.755090  6.204451    -0.001627    0.000087   -0.000471  
      2.199211  7.041830  0.443829     0.000844   -0.000661    0.000213  
      6.523463  0.608693  6.169228     0.000844   -0.000661   -0.000213  
      6.560548  4.433955  0.443829    -0.000844   -0.000661   -0.000213  
      2.162126  3.216569  6.169228    -0.000844   -0.000661    0.000213  
      4.959438  4.934854  3.060318    -0.000422   -0.000346    0.001256  
      3.763236  2.715669  8.785716    -0.000422   -0.000346   -0.001256  
      0.598101  6.540931  3.060318     0.000422   -0.000346   -0.001256  
      8.124573  1.109593  8.785716     0.000422   -0.000346    0.001256  
      4.399996  4.877379  5.220957    -0.001201    0.001003    0.001478  
      4.322678  2.773144 10.946356    -0.001201    0.001003   -0.001478  
      0.038659  6.598406  5.220957     0.001201    0.001003   -0.001478  
      8.684015  1.052118 10.946356     0.001201    0.001003    0.001478  
      2.372443  2.124064  1.739431     0.000841    0.000161   -0.000086  
      6.350230  5.526460  7.464830     0.000841    0.000161    0.000086  
      6.733780  1.701198  1.739431    -0.000841    0.000161    0.000086  
      1.988894  5.949326  7.464830    -0.000841    0.000161   -0.000086  
      2.811679  6.048306  0.951557    -0.002782    0.001361    0.000916  
      5.910995  1.602218  6.676955    -0.002782    0.001361   -0.000916  
      7.173016  5.427480  0.951557     0.002782    0.001361   -0.000916  
      1.549658  2.223044  6.676955     0.002782    0.001361    0.000916  
      4.707181  4.302981  4.136493     0.000825   -0.000752   -0.003559  
      4.015493  3.347543  9.861892     0.000825   -0.000752    0.003559  
      0.345844  7.172805  4.136493    -0.000825   -0.000752    0.003559  
      8.376830  0.477719  9.861892    -0.000825   -0.000752   -0.003559  
      2.988324  1.397349  1.170667    -0.000191    0.000921    0.000380  
      5.734350  6.253175  6.896065    -0.000191    0.000921   -0.000380  
      7.349660  2.427913  1.170667     0.000191    0.000921   -0.000380  
      1.373013  5.222611  6.896065     0.000191    0.000921    0.000380  
      2.377273  5.572050  1.853153     0.001605    0.000983   -0.003178  
      6.345400  2.078474  7.578551     0.001605    0.000983    0.003178  
      6.738610  5.903736  1.853153    -0.001605    0.000983    0.003178  
      1.984064  1.746788  7.578551    -0.001605    0.000983   -0.003178  
      4.762692  3.195889  4.114365     0.000084    0.002665    0.001666  
      3.959981  4.454636  9.839763     0.000084    0.002665   -0.001666  
      0.401355  0.629373  4.114365    -0.000084    0.002665   -0.001666  
      8.321318  7.021150  9.839763    -0.000084    0.002665    0.001666  
      0.716092  4.851590  3.463003     0.002396    0.007532   -0.003379  
      8.006581  2.798934  9.188402     0.002396    0.007532    0.003379  
      5.077429  6.624195  3.463003    -0.002396    0.007532    0.003379  
      3.645245  1.026328  9.188402    -0.002396    0.007532   -0.003379  
      0.741173  3.152472  3.130741    -0.002160    0.003008    0.004983  
      7.981501  4.498052  8.856139    -0.002160    0.003008   -0.004983  
      5.102510  0.672790  3.130741     0.002160    0.003008   -0.004983  
      3.620164  6.977734  8.856139     0.002160    0.003008    0.004983  
      1.385738  3.727029  4.604545     0.001030   -0.000743    0.002112  
      7.336936  3.923495 10.329944     0.001030   -0.000743   -0.002112  
      5.747075  0.098233  4.604545    -0.001030   -0.000743   -0.002112  
      2.975599  7.552291 10.329944    -0.001030   -0.000743    0.002112  
      7.950181  4.680417  4.997469    -0.053524    0.368272    0.214716  
      0.772493  2.970107 10.722868    -0.053524    0.368272   -0.214716  
      3.588844  6.795369  4.997469     0.053524    0.368272   -0.214716  
      5.133830  0.855155 10.722868     0.053524    0.368272    0.214716  
      8.132399  3.031491  5.173692    -0.013940    0.152498   -0.147331  
      0.590274  4.619033 10.899090    -0.013940    0.152498    0.147331  
      3.771062  0.793771  5.173692     0.013940    0.152498    0.147331  
      4.951611  6.856753 10.899090     0.013940    0.152498   -0.147331  
      0.630904  3.881737  3.882366    -0.001232   -0.003063   -0.001687  
      8.091770  3.768787  9.607764    -0.001232   -0.003063    0.001687  
      4.992241  7.594049  3.882366     0.001232   -0.003063    0.001687  
      3.730432  0.056475  9.607764     0.001232   -0.003063   -0.001687  
      8.045811  3.792551  4.477018     0.019047   -0.139318   -0.016900  
      0.676863  3.857973 10.202416     0.019047   -0.139318    0.016900  
      3.684474  0.032711  4.477018    -0.019047   -0.139318    0.016900  
      5.038200  7.617813 10.202416    -0.019047   -0.139318   -0.016900  
      4.723729  3.820327  1.265207     0.000227   -0.000769   -0.000464  
      3.998945  3.830197  6.990605     0.000227   -0.000769    0.000464  
      0.362392  0.004935  1.265207    -0.000227   -0.000769    0.000464  
      8.360281  7.645589  6.990605    -0.000227   -0.000769   -0.000464  

   5 f  =   97.928800 THz   615.304800 2PiTHz 3266.553069 cm-1   405.001109 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.000042    0.000195    0.000231  
      5.851736  4.410083  7.778322     0.000042    0.000195   -0.000231  
      7.232275  0.584821  2.052923     0.000042   -0.000195    0.000231  
      1.490399  7.065702  7.778322     0.000042   -0.000195   -0.000231  
      1.178486  1.789068  2.037196    -0.000016    0.000062    0.000243  
      7.544188  5.861456  7.762595    -0.000016    0.000062   -0.000243  
      5.539823  2.036194  2.037196    -0.000016   -0.000062    0.000243  
      3.182851  5.614330  7.762595    -0.000016   -0.000062   -0.000243  
      3.887500  5.580352  0.479053     0.002040   -0.000873    0.000263  
      4.835174  2.070172  6.204451     0.002040   -0.000873   -0.000263  
      8.248836  5.895434  0.479053     0.002040    0.000873    0.000263  
      0.473837  1.755090  6.204451     0.002040    0.000873   -0.000263  
      2.199211  7.041830  0.443829     0.000781   -0.001480    0.001075  
      6.523463  0.608693  6.169228     0.000781   -0.001480   -0.001075  
      6.560548  4.433955  0.443829     0.000781    0.001480    0.001075  
      2.162126  3.216569  6.169228     0.000781    0.001480   -0.001075  
      4.959438  4.934854  3.060318     0.000496    0.001040   -0.001244  
      3.763236  2.715669  8.785716     0.000496    0.001040    0.001244  
      0.598101  6.540931  3.060318     0.000496   -0.001040   -0.001244  
      8.124573  1.109593  8.785716     0.000496   -0.001040    0.001244  
      4.399996  4.877379  5.220957     0.000564    0.000031   -0.001525  
      4.322678  2.773144 10.946356     0.000564    0.000031    0.001525  
      0.038659  6.598406  5.220957     0.000564   -0.000031   -0.001525  
      8.684015  1.052118 10.946356     0.000564   -0.000031    0.001525  
      2.372443  2.124064  1.739431    -0.000431    0.000495    0.000031  
      6.350230  5.526460  7.464830    -0.000431    0.000495   -0.000031  
      6.733780  1.701198  1.739431    -0.000431   -0.000495    0.000031  
      1.988894  5.949326  7.464830    -0.000431   -0.000495   -0.000031  
      2.811679  6.048306  0.951557    -0.002935    0.002768   -0.000412  
      5.910995  1.602218  6.676955    -0.002935    0.002768    0.000412  
      7.173016  5.427480  0.951557    -0.002935   -0.002768   -0.000412  
      1.549658  2.223044  6.676955    -0.002935   -0.002768    0.000412  
      4.707181  4.302981  4.136493    -0.000887    0.000447    0.002901  
      4.015493  3.347543  9.861892    -0.000887    0.000447   -0.002901  
      0.345844  7.172805  4.136493    -0.000887   -0.000447    0.002901  
      8.376830  0.477719  9.861892    -0.000887   -0.000447   -0.002901  
      2.988324  1.397349  1.170667     0.001358   -0.000965   -0.001228  
      5.734350  6.253175  6.896065     0.001358   -0.000965    0.001228  
      7.349660  2.427913  1.170667     0.001358    0.000965   -0.001228  
      1.373013  5.222611  6.896065     0.001358    0.000965    0.001228  
      2.377273  5.572050  1.853153     0.002035   -0.000362   -0.002460  
      6.345400  2.078474  7.578551     0.002035   -0.000362    0.002460  
      6.738610  5.903736  1.853153     0.002035    0.000362   -0.002460  
      1.984064  1.746788  7.578551     0.002035    0.000362    0.002460  
      4.762692  3.195889  4.114365    -0.000043   -0.002652    0.000159  
      3.959981  4.454636  9.839763    -0.000043   -0.002652   -0.000159  
      0.401355  0.629373  4.114365    -0.000043    0.002652    0.000159  
      8.321318  7.021150  9.839763    -0.000043    0.002652   -0.000159  
      0.716092  4.851590  3.463003    -0.002074    0.005021   -0.001254  
      8.006581  2.798934  9.188402    -0.002074    0.005021    0.001254  
      5.077429  6.624195  3.463003    -0.002074   -0.005021   -0.001254  
      3.645245  1.026328  9.188402    -0.002074   -0.005021    0.001254  
      0.741173  3.152472  3.130741     0.001673   -0.009946   -0.011023  
      7.981501  4.498052  8.856139     0.001673   -0.009946    0.011023  
      5.102510  0.672790  3.130741     0.001673    0.009946   -0.011023  
      3.620164  6.977734  8.856139     0.001673    0.009946    0.011023  
      1.385738  3.727029  4.604545     0.012977   -0.003995    0.017982  
      7.336936  3.923495 10.329944     0.012977   -0.003995   -0.017982  
      5.747075  0.098233  4.604545     0.012977    0.003995    0.017982  
      2.975599  7.552291 10.329944     0.012977    0.003995   -0.017982  
      7.950181  4.680417  4.997469    -0.037212    0.199923    0.103188  
      0.772493  2.970107 10.722868    -0.037212    0.199923   -0.103188  
      3.588844  6.795369  4.997469    -0.037212   -0.199923    0.103188  
      5.133830  0.855155 10.722868    -0.037212   -0.199923   -0.103188  
      8.132399  3.031491  5.173692     0.014628   -0.327856    0.279417  
      0.590274  4.619033 10.899090     0.014628   -0.327856   -0.279417  
      3.771062  0.793771  5.173692     0.014628    0.327856    0.279417  
      4.951611  6.856753 10.899090     0.014628    0.327856   -0.279417  
      0.630904  3.881737  3.882366    -0.006304    0.001767   -0.003619  
      8.091770  3.768787  9.607764    -0.006304    0.001767    0.003619  
      4.992241  7.594049  3.882366    -0.006304   -0.001767   -0.003619  
      3.730432  0.056475  9.607764    -0.006304   -0.001767    0.003619  
      8.045811  3.792551  4.477018     0.008130    0.035116   -0.100202  
      0.676863  3.857973 10.202416     0.008130    0.035116    0.100202  
      3.684474  0.032711  4.477018     0.008130   -0.035116   -0.100202  
      5.038200  7.617813 10.202416     0.008130   -0.035116    0.100202  
      4.723729  3.820327  1.265207    -0.000033   -0.000490   -0.000112  
      3.998945  3.830197  6.990605    -0.000033   -0.000490    0.000112  
      0.362392  0.004935  1.265207    -0.000033    0.000490   -0.000112  
      8.360281  7.645589  6.990605    -0.000033    0.000490    0.000112  

   6 f  =   97.899750 THz   615.122270 2PiTHz 3265.584051 cm-1   404.880966 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.000218    0.000294   -0.000240  
      5.851736  4.410083  7.778322     0.000218    0.000294    0.000240  
      7.232275  0.584821  2.052923    -0.000218    0.000294    0.000240  
      1.490399  7.065702  7.778322    -0.000218    0.000294   -0.000240  
      1.178486  1.789068  2.037196     0.000231   -0.000088   -0.000027  
      7.544188  5.861456  7.762595     0.000231   -0.000088    0.000027  
      5.539823  2.036194  2.037196    -0.000231   -0.000088    0.000027  
      3.182851  5.614330  7.762595    -0.000231   -0.000088   -0.000027  
      3.887500  5.580352  0.479053     0.002682   -0.001357   -0.000357  
      4.835174  2.070172  6.204451     0.002682   -0.001357    0.000357  
      8.248836  5.895434  0.479053    -0.002682   -0.001357    0.000357  
      0.473837  1.755090  6.204451    -0.002682   -0.001357   -0.000357  
      2.199211  7.041830  0.443829     0.001587   -0.001816    0.001285  
      6.523463  0.608693  6.169228     0.001587   -0.001816   -0.001285  
      6.560548  4.433955  0.443829    -0.001587   -0.001816   -0.001285  
      2.162126  3.216569  6.169228    -0.001587   -0.001816    0.001285  
      4.959438  4.934854  3.060318    -0.000033    0.000824   -0.000788  
      3.763236  2.715669  8.785716    -0.000033    0.000824    0.000788  
      0.598101  6.540931  3.060318     0.000033    0.000824    0.000788  
      8.124573  1.109593  8.785716     0.000033    0.000824   -0.000788  
      4.399996  4.877379  5.220957     0.000345    0.000319   -0.000759  
      4.322678  2.773144 10.946356     0.000345    0.000319    0.000759  
      0.038659  6.598406  5.220957    -0.000345    0.000319    0.000759  
      8.684015  1.052118 10.946356    -0.000345    0.000319   -0.000759  
      2.372443  2.124064  1.739431    -0.000544    0.000076    0.000110  
      6.350230  5.526460  7.464830    -0.000544    0.000076   -0.000110  
      6.733780  1.701198  1.739431     0.000544    0.000076   -0.000110  
      1.988894  5.949326  7.464830     0.000544    0.000076    0.000110  
      2.811679  6.048306  0.951557    -0.004694    0.003960    0.000039  
      5.910995  1.602218  6.676955    -0.004694    0.003960   -0.000039  
      7.173016  5.427480  0.951557     0.004694    0.003960   -0.000039  
      1.549658  2.223044  6.676955     0.004694    0.003960    0.000039  
      4.707181  4.302981  4.136493    -0.000155   -0.000912    0.001654  
      4.015493  3.347543  9.861892    -0.000155   -0.000912   -0.001654  
      0.345844  7.172805  4.136493     0.000155   -0.000912   -0.001654  
      8.376830  0.477719  9.861892     0.000155   -0.000912    0.001654  
      2.988324  1.397349  1.170667     0.001534   -0.001559   -0.001371  
      5.734350  6.253175  6.896065     0.001534   -0.001559    0.001371  
      7.349660  2.427913  1.170667    -0.001534   -0.001559    0.001371  
      1.373013  5.222611  6.896065    -0.001534   -0.001559   -0.001371  
      2.377273  5.572050  1.853153     0.002019   -0.000178   -0.002708  
      6.345400  2.078474  7.578551     0.002019   -0.000178    0.002708  
      6.738610  5.903736  1.853153    -0.002019   -0.000178    0.002708  
      1.984064  1.746788  7.578551    -0.002019   -0.000178   -0.002708  
      4.762692  3.195889  4.114365    -0.000097    0.001711    0.000136  
      3.959981  4.454636  9.839763    -0.000097    0.001711   -0.000136  
      0.401355  0.629373  4.114365     0.000097    0.001711   -0.000136  
      8.321318  7.021150  9.839763     0.000097    0.001711    0.000136  
      0.716092  4.851590  3.463003     0.001435   -0.008828    0.002904  
      8.006581  2.798934  9.188402     0.001435   -0.008828   -0.002904  
      5.077429  6.624195  3.463003    -0.001435   -0.008828   -0.002904  
      3.645245  1.026328  9.188402    -0.001435   -0.008828    0.002904  
      0.741173  3.152472  3.130741    -0.002084    0.011586    0.012321  
      7.981501  4.498052  8.856139    -0.002084    0.011586   -0.012321  
      5.102510  0.672790  3.130741     0.002084    0.011586   -0.012321  
      3.620164  6.977734  8.856139     0.002084    0.011586    0.012321  
      1.385738  3.727029  4.604545    -0.008417    0.003160   -0.012973  
      7.336936  3.923495 10.329944    -0.008417    0.003160    0.012973  
      5.747075  0.098233  4.604545     0.008417    0.003160    0.012973  
      2.975599  7.552291 10.329944     0.008417    0.003160   -0.012973  
      7.950181  4.680417  4.997469     0.036431   -0.195352   -0.099882  
      0.772493  2.970107 10.722868     0.036431   -0.195352    0.099882  
      3.588844  6.795369  4.997469    -0.036431   -0.195352    0.099882  
      5.133830  0.855155 10.722868    -0.036431   -0.195352   -0.099882  
      8.132399  3.031491  5.173692    -0.015090    0.330219   -0.281251  
      0.590274  4.619033 10.899090    -0.015090    0.330219    0.281251  
      3.771062  0.793771  5.173692     0.015090    0.330219    0.281251  
      4.951611  6.856753 10.899090     0.015090    0.330219   -0.281251  
      0.630904  3.881737  3.882366     0.005319   -0.000994    0.001687  
      8.091770  3.768787  9.607764     0.005319   -0.000994   -0.001687  
      4.992241  7.594049  3.882366    -0.005319   -0.000994   -0.001687  
      3.730432  0.056475  9.607764    -0.005319   -0.000994    0.001687  
      8.045811  3.792551  4.477018    -0.007791   -0.037011    0.099931  
      0.676863  3.857973 10.202416    -0.007791   -0.037011   -0.099931  
      3.684474  0.032711  4.477018     0.007791   -0.037011   -0.099931  
      5.038200  7.617813 10.202416     0.007791   -0.037011    0.099931  
      4.723729  3.820327  1.265207     0.000407   -0.000355    0.000369  
      3.998945  3.830197  6.990605     0.000407   -0.000355   -0.000369  
      0.362392  0.004935  1.265207    -0.000407   -0.000355   -0.000369  
      8.360281  7.645589  6.990605    -0.000407   -0.000355    0.000369  

   7 f  =   97.892369 THz   615.075897 2PiTHz 3265.337863 cm-1   404.850443 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.000244    0.000311   -0.000187  
      5.851736  4.410083  7.778322    -0.000244   -0.000311   -0.000187  
      7.232275  0.584821  2.052923     0.000244   -0.000311   -0.000187  
      1.490399  7.065702  7.778322    -0.000244    0.000311   -0.000187  
      1.178486  1.789068  2.037196    -0.000021   -0.000168   -0.000219  
      7.544188  5.861456  7.762595     0.000021    0.000168   -0.000219  
      5.539823  2.036194  2.037196    -0.000021    0.000168   -0.000219  
      3.182851  5.614330  7.762595     0.000021   -0.000168   -0.000219  
      3.887500  5.580352  0.479053     0.002539   -0.000954   -0.000299  
      4.835174  2.070172  6.204451    -0.002539    0.000954   -0.000299  
      8.248836  5.895434  0.479053     0.002539    0.000954   -0.000299  
      0.473837  1.755090  6.204451    -0.002539   -0.000954   -0.000299  
      2.199211  7.041830  0.443829     0.000827   -0.001386    0.000615  
      6.523463  0.608693  6.169228    -0.000827    0.001386    0.000615  
      6.560548  4.433955  0.443829     0.000827    0.001386    0.000615  
      2.162126  3.216569  6.169228    -0.000827   -0.001386    0.000615  
      4.959438  4.934854  3.060318    -0.000406   -0.000448    0.000204  
      3.763236  2.715669  8.785716     0.000406    0.000448    0.000204  
      0.598101  6.540931  3.060318    -0.000406    0.000448    0.000204  
      8.124573  1.109593  8.785716     0.000406   -0.000448    0.000204  
      4.399996  4.877379  5.220957    -0.000398   -0.000145    0.000809  
      4.322678  2.773144 10.946356     0.000398    0.000145    0.000809  
      0.038659  6.598406  5.220957    -0.000398    0.000145    0.000809  
      8.684015  1.052118 10.946356     0.000398   -0.000145    0.000809  
      2.372443  2.124064  1.739431     0.000261   -0.000576   -0.000232  
      6.350230  5.526460  7.464830    -0.000261    0.000576   -0.000232  
      6.733780  1.701198  1.739431     0.000261    0.000576   -0.000232  
      1.988894  5.949326  7.464830    -0.000261   -0.000576   -0.000232  
      2.811679  6.048306  0.951557    -0.004015    0.002288    0.001348  
      5.910995  1.602218  6.676955     0.004015   -0.002288    0.001348  
      7.173016  5.427480  0.951557    -0.004015   -0.002288    0.001348  
      1.549658  2.223044  6.676955     0.004015    0.002288    0.001348  
      4.707181  4.302981  4.136493     0.000632   -0.001081   -0.001524  
      4.015493  3.347543  9.861892    -0.000632    0.001081   -0.001524  
      0.345844  7.172805  4.136493     0.000632    0.001081   -0.001524  
      8.376830  0.477719  9.861892    -0.000632   -0.001081   -0.001524  
      2.988324  1.397349  1.170667     0.000257    0.000274   -0.000069  
      5.734350  6.253175  6.896065    -0.000257   -0.000274   -0.000069  
      7.349660  2.427913  1.170667     0.000257   -0.000274   -0.000069  
      1.373013  5.222611  6.896065    -0.000257    0.000274   -0.000069  
      2.377273  5.572050  1.853153     0.002990    0.000735   -0.004405  
      6.345400  2.078474  7.578551    -0.002990   -0.000735   -0.004405  
      6.738610  5.903736  1.853153     0.002990   -0.000735   -0.004405  
      1.984064  1.746788  7.578551    -0.002990    0.000735   -0.004405  
      4.762692  3.195889  4.114365     0.000138    0.002684   -0.000411  
      3.959981  4.454636  9.839763    -0.000138   -0.002684   -0.000411  
      0.401355  0.629373  4.114365     0.000138   -0.002684   -0.000411  
      8.321318  7.021150  9.839763    -0.000138    0.002684   -0.000411  
      0.716092  4.851590  3.463003     0.001901   -0.008116    0.002996  
      8.006581  2.798934  9.188402    -0.001901    0.008116    0.002996  
      5.077429  6.624195  3.463003     0.001901    0.008116    0.002996  
      3.645245  1.026328  9.188402    -0.001901   -0.008116    0.002996  
      0.741173  3.152472  3.130741    -0.001438    0.008178    0.008915  
      7.981501  4.498052  8.856139     0.001438   -0.008178    0.008915  
      5.102510  0.672790  3.130741    -0.001438   -0.008178    0.008915  
      3.620164  6.977734  8.856139     0.001438    0.008178    0.008915  
      1.385738  3.727029  4.604545    -0.010107    0.003552   -0.014958  
      7.336936  3.923495 10.329944     0.010107   -0.003552   -0.014958  
      5.747075  0.098233  4.604545    -0.010107   -0.003552   -0.014958  
      2.975599  7.552291 10.329944     0.010107    0.003552   -0.014958  
      7.950181  4.680417  4.997469     0.036800   -0.198011   -0.101969  
      0.772493  2.970107 10.722868    -0.036800    0.198011   -0.101969  
      3.588844  6.795369  4.997469     0.036800    0.198011   -0.101969  
      5.133830  0.855155 10.722868    -0.036800   -0.198011   -0.101969  
      8.132399  3.031491  5.173692    -0.014774    0.328795   -0.280486  
      0.590274  4.619033 10.899090     0.014774   -0.328795   -0.280486  
      3.771062  0.793771  5.173692    -0.014774   -0.328795   -0.280486  
      4.951611  6.856753 10.899090     0.014774    0.328795   -0.280486  
      0.630904  3.881737  3.882366     0.005469   -0.000450    0.002979  
      8.091770  3.768787  9.607764    -0.005469    0.000450    0.002979  
      4.992241  7.594049  3.882366     0.005469    0.000450    0.002979  
      3.730432  0.056475  9.607764    -0.005469   -0.000450    0.002979  
      8.045811  3.792551  4.477018    -0.007838   -0.035879    0.100066  
      0.676863  3.857973 10.202416     0.007838    0.035879    0.100066  
      3.684474  0.032711  4.477018    -0.007838    0.035879    0.100066  
      5.038200  7.617813 10.202416     0.007838   -0.035879    0.100066  
      4.723729  3.820327  1.265207    -0.000001   -0.000556    0.000507  
      3.998945  3.830197  6.990605     0.000001    0.000556    0.000507  
      0.362392  0.004935  1.265207    -0.000001    0.000556    0.000507  
      8.360281  7.645589  6.990605     0.000001   -0.000556    0.000507  

   8 f  =   97.891053 THz   615.067625 2PiTHz 3265.293948 cm-1   404.844998 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.000207   -0.000885   -0.000106  
      5.851736  4.410083  7.778322     0.000207    0.000885   -0.000106  
      7.232275  0.584821  2.052923     0.000207   -0.000885    0.000106  
      1.490399  7.065702  7.778322    -0.000207    0.000885    0.000106  
      1.178486  1.789068  2.037196    -0.000272   -0.000511   -0.000034  
      7.544188  5.861456  7.762595     0.000272    0.000511   -0.000034  
      5.539823  2.036194  2.037196     0.000272   -0.000511    0.000034  
      3.182851  5.614330  7.762595    -0.000272    0.000511    0.000034  
      3.887500  5.580352  0.479053    -0.002979    0.001529    0.000520  
      4.835174  2.070172  6.204451     0.002979   -0.001529    0.000520  
      8.248836  5.895434  0.479053     0.002979    0.001529   -0.000520  
      0.473837  1.755090  6.204451    -0.002979   -0.001529   -0.000520  
      2.199211  7.041830  0.443829    -0.001726    0.002018   -0.001247  
      6.523463  0.608693  6.169228     0.001726   -0.002018   -0.001247  
      6.560548  4.433955  0.443829     0.001726    0.002018    0.001247  
      2.162126  3.216569  6.169228    -0.001726   -0.002018    0.001247  
      4.959438  4.934854  3.060318     0.000216    0.000662   -0.000446  
      3.763236  2.715669  8.785716    -0.000216   -0.000662   -0.000446  
      0.598101  6.540931  3.060318    -0.000216    0.000662    0.000446  
      8.124573  1.109593  8.785716     0.000216   -0.000662    0.000446  
      4.399996  4.877379  5.220957     0.000294    0.000299   -0.000658  
      4.322678  2.773144 10.946356    -0.000294   -0.000299   -0.000658  
      0.038659  6.598406  5.220957    -0.000294    0.000299    0.000658  
      8.684015  1.052118 10.946356     0.000294   -0.000299    0.000658  
      2.372443  2.124064  1.739431     0.000578    0.001400    0.000088  
      6.350230  5.526460  7.464830    -0.000578   -0.001400    0.000088  
      6.733780  1.701198  1.739431    -0.000578    0.001400   -0.000088  
      1.988894  5.949326  7.464830     0.000578   -0.001400   -0.000088  
      2.811679  6.048306  0.951557     0.005564   -0.003827   -0.001197  
      5.910995  1.602218  6.676955    -0.005564    0.003827   -0.001197  
      7.173016  5.427480  0.951557    -0.005564   -0.003827    0.001197  
      1.549658  2.223044  6.676955     0.005564    0.003827    0.001197  
      4.707181  4.302981  4.136493    -0.000070   -0.000579    0.001369  
      4.015493  3.347543  9.861892     0.000070    0.000579    0.001369  
      0.345844  7.172805  4.136493     0.000070   -0.000579   -0.001369  
      8.376830  0.477719  9.861892    -0.000070    0.000579   -0.001369  
      2.988324  1.397349  1.170667     0.000307   -0.000477   -0.000369  
      5.734350  6.253175  6.896065    -0.000307    0.000477   -0.000369  
      7.349660  2.427913  1.170667    -0.000307   -0.000477    0.000369  
      1.373013  5.222611  6.896065     0.000307    0.000477    0.000369  
      2.377273  5.572050  1.853153    -0.003497   -0.001906    0.005688  
      6.345400  2.078474  7.578551     0.003497    0.001906    0.005688  
      6.738610  5.903736  1.853153     0.003497   -0.001906   -0.005688  
      1.984064  1.746788  7.578551    -0.003497    0.001906   -0.005688  
      4.762692  3.195889  4.114365    -0.000150    0.001372    0.000133  
      3.959981  4.454636  9.839763     0.000150   -0.001372    0.000133  
      0.401355  0.629373  4.114365     0.000150    0.001372   -0.000133  
      8.321318  7.021150  9.839763    -0.000150   -0.001372   -0.000133  
      0.716092  4.851590  3.463003     0.001831   -0.010808    0.003670  
      8.006581  2.798934  9.188402    -0.001831    0.010808    0.003670  
      5.077429  6.624195  3.463003    -0.001831   -0.010808   -0.003670  
      3.645245  1.026328  9.188402     0.001831    0.010808   -0.003670  
      0.741173  3.152472  3.130741    -0.001775    0.010816    0.011123  
      7.981501  4.498052  8.856139     0.001775   -0.010816    0.011123  
      5.102510  0.672790  3.130741     0.001775    0.010816   -0.011123  
      3.620164  6.977734  8.856139    -0.001775   -0.010816   -0.011123  
      1.385738  3.727029  4.604545    -0.007500    0.003107   -0.012170  
      7.336936  3.923495 10.329944     0.007500   -0.003107   -0.012170  
      5.747075  0.098233  4.604545     0.007500    0.003107    0.012170  
      2.975599  7.552291 10.329944    -0.007500   -0.003107    0.012170  
      7.950181  4.680417  4.997469     0.035960   -0.192973   -0.098371  
      0.772493  2.970107 10.722868    -0.035960    0.192973   -0.098371  
      3.588844  6.795369  4.997469    -0.035960   -0.192973    0.098371  
      5.133830  0.855155 10.722868     0.035960    0.192973    0.098371  
      8.132399  3.031491  5.173692    -0.015331    0.331210   -0.282219  
      0.590274  4.619033 10.899090     0.015331   -0.331210   -0.282219  
      3.771062  0.793771  5.173692     0.015331    0.331210    0.282219  
      4.951611  6.856753 10.899090    -0.015331   -0.331210    0.282219  
      0.630904  3.881737  3.882366     0.005063   -0.000296    0.001500  
      8.091770  3.768787  9.607764    -0.005063    0.000296    0.001500  
      4.992241  7.594049  3.882366    -0.005063   -0.000296   -0.001500  
      3.730432  0.056475  9.607764     0.005063    0.000296   -0.001500  
      8.045811  3.792551  4.477018    -0.007584   -0.037974    0.099825  
      0.676863  3.857973 10.202416     0.007584    0.037974    0.099825  
      3.684474  0.032711  4.477018     0.007584   -0.037974   -0.099825  
      5.038200  7.617813 10.202416    -0.007584    0.037974   -0.099825  
      4.723729  3.820327  1.265207    -0.000298    0.000344   -0.000219  
      3.998945  3.830197  6.990605     0.000298   -0.000344   -0.000219  
      0.362392  0.004935  1.265207     0.000298    0.000344    0.000219  
      8.360281  7.645589  6.990605    -0.000298   -0.000344    0.000219  

   9 f  =   89.676272 THz   563.452633 2PiTHz 2991.278354 cm-1   370.871382 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.001571    0.003619    0.000991  
      5.851736  4.410083  7.778322    -0.001571   -0.003619    0.000991  
      7.232275  0.584821  2.052923     0.001571   -0.003619    0.000991  
      1.490399  7.065702  7.778322    -0.001571    0.003619    0.000991  
      1.178486  1.789068  2.037196     0.006028   -0.002753   -0.003858  
      7.544188  5.861456  7.762595    -0.006028    0.002753   -0.003858  
      5.539823  2.036194  2.037196     0.006028    0.002753   -0.003858  
      3.182851  5.614330  7.762595    -0.006028   -0.002753   -0.003858  
      3.887500  5.580352  0.479053     0.000529    0.000312   -0.000395  
      4.835174  2.070172  6.204451    -0.000529   -0.000312   -0.000395  
      8.248836  5.895434  0.479053     0.000529   -0.000312   -0.000395  
      0.473837  1.755090  6.204451    -0.000529    0.000312   -0.000395  
      2.199211  7.041830  0.443829     0.001269   -0.000550   -0.000756  
      6.523463  0.608693  6.169228    -0.001269    0.000550   -0.000756  
      6.560548  4.433955  0.443829     0.001269    0.000550   -0.000756  
      2.162126  3.216569  6.169228    -0.001269   -0.000550   -0.000756  
      4.959438  4.934854  3.060318     0.000302    0.001795    0.000905  
      3.763236  2.715669  8.785716    -0.000302   -0.001795    0.000905  
      0.598101  6.540931  3.060318     0.000302   -0.001795    0.000905  
      8.124573  1.109593  8.785716    -0.000302    0.001795    0.000905  
      4.399996  4.877379  5.220957     0.000161    0.000490   -0.000636  
      4.322678  2.773144 10.946356    -0.000161   -0.000490   -0.000636  
      0.038659  6.598406  5.220957     0.000161   -0.000490   -0.000636  
      8.684015  1.052118 10.946356    -0.000161    0.000490   -0.000636  
      2.372443  2.124064  1.739431    -0.037226    0.024523    0.025278  
      6.350230  5.526460  7.464830     0.037226   -0.024523    0.025278  
      6.733780  1.701198  1.739431    -0.037226   -0.024523    0.025278  
      1.988894  5.949326  7.464830     0.037226    0.024523    0.025278  
      2.811679  6.048306  0.951557     0.000451    0.002788   -0.002950  
      5.910995  1.602218  6.676955    -0.000451   -0.002788   -0.002950  
      7.173016  5.427480  0.951557     0.000451   -0.002788   -0.002950  
      1.549658  2.223044  6.676955    -0.000451    0.002788   -0.002950  
      4.707181  4.302981  4.136493    -0.000104    0.000045   -0.000310  
      4.015493  3.347543  9.861892     0.000104   -0.000045   -0.000310  
      0.345844  7.172805  4.136493    -0.000104   -0.000045   -0.000310  
      8.376830  0.477719  9.861892     0.000104    0.000045   -0.000310  
      2.988324  1.397349  1.170667     0.095269   -0.103640   -0.083203  
      5.734350  6.253175  6.896065    -0.095269    0.103640   -0.083203  
      7.349660  2.427913  1.170667     0.095269    0.103640   -0.083203  
      1.373013  5.222611  6.896065    -0.095269   -0.103640   -0.083203  
      2.377273  5.572050  1.853153    -0.003601   -0.005104    0.008267  
      6.345400  2.078474  7.578551     0.003601    0.005104    0.008267  
      6.738610  5.903736  1.853153    -0.003601    0.005104    0.008267  
      1.984064  1.746788  7.578551     0.003601   -0.005104    0.008267  
      4.762692  3.195889  4.114365     0.000335    0.000652   -0.001620  
      3.959981  4.454636  9.839763    -0.000335   -0.000652   -0.001620  
      0.401355  0.629373  4.114365     0.000335   -0.000652   -0.001620  
      8.321318  7.021150  9.839763    -0.000335    0.000652   -0.001620  
      0.716092  4.851590  3.463003     0.005731    0.041577   -0.015938  
      8.006581  2.798934  9.188402    -0.005731   -0.041577   -0.015938  
      5.077429  6.624195  3.463003     0.005731   -0.041577   -0.015938  
      3.645245  1.026328  9.188402    -0.005731    0.041577   -0.015938  
      0.741173  3.152472  3.130741     0.031782   -0.307459   -0.324457  
      7.981501  4.498052  8.856139    -0.031782    0.307459   -0.324457  
      5.102510  0.672790  3.130741     0.031782    0.307459   -0.324457  
      3.620164  6.977734  8.856139    -0.031782   -0.307459   -0.324457  
      1.385738  3.727029  4.604545     0.039924   -0.003939    0.040120  
      7.336936  3.923495 10.329944    -0.039924    0.003939    0.040120  
      5.747075  0.098233  4.604545     0.039924    0.003939    0.040120  
      2.975599  7.552291 10.329944    -0.039924   -0.003939    0.040120  
      7.950181  4.680417  4.997469     0.008704    0.000022   -0.006434  
      0.772493  2.970107 10.722868    -0.008704   -0.000022   -0.006434  
      3.588844  6.795369  4.997469     0.008704   -0.000022   -0.006434  
      5.133830  0.855155 10.722868    -0.008704    0.000022   -0.006434  
      8.132399  3.031491  5.173692     0.001062    0.008542   -0.009799  
      0.590274  4.619033 10.899090    -0.001062   -0.008542   -0.009799  
      3.771062  0.793771  5.173692     0.001062   -0.008542   -0.009799  
      4.951611  6.856753 10.899090    -0.001062    0.008542   -0.009799  
      0.630904  3.881737  3.882366    -0.021984    0.079060    0.085602  
      8.091770  3.768787  9.607764     0.021984   -0.079060    0.085602  
      4.992241  7.594049  3.882366    -0.021984   -0.079060    0.085602  
      3.730432  0.056475  9.607764     0.021984    0.079060    0.085602  
      8.045811  3.792551  4.477018    -0.000177   -0.004705    0.001325  
      0.676863  3.857973 10.202416     0.000177    0.004705    0.001325  
      3.684474  0.032711  4.477018    -0.000177    0.004705    0.001325  
      5.038200  7.617813 10.202416     0.000177   -0.004705    0.001325  
      4.723729  3.820327  1.265207     0.000172   -0.001437    0.000886  
      3.998945  3.830197  6.990605    -0.000172    0.001437    0.000886  
      0.362392  0.004935  1.265207     0.000172    0.001437    0.000886  
      8.360281  7.645589  6.990605    -0.000172   -0.001437    0.000886  

  10 f  =   89.675323 THz   563.446672 2PiTHz 2991.246707 cm-1   370.867458 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.002674   -0.003576   -0.001367  
      5.851736  4.410083  7.778322    -0.002674   -0.003576    0.001367  
      7.232275  0.584821  2.052923     0.002674   -0.003576    0.001367  
      1.490399  7.065702  7.778322     0.002674   -0.003576   -0.001367  
      1.178486  1.789068  2.037196    -0.006208    0.002363    0.003780  
      7.544188  5.861456  7.762595    -0.006208    0.002363   -0.003780  
      5.539823  2.036194  2.037196     0.006208    0.002363   -0.003780  
      3.182851  5.614330  7.762595     0.006208    0.002363    0.003780  
      3.887500  5.580352  0.479053    -0.001817    0.000107    0.001090  
      4.835174  2.070172  6.204451    -0.001817    0.000107   -0.001090  
      8.248836  5.895434  0.479053     0.001817    0.000107   -0.001090  
      0.473837  1.755090  6.204451     0.001817    0.000107    0.001090  
      2.199211  7.041830  0.443829    -0.001160   -0.000248    0.001183  
      6.523463  0.608693  6.169228    -0.001160   -0.000248   -0.001183  
      6.560548  4.433955  0.443829     0.001160   -0.000248   -0.001183  
      2.162126  3.216569  6.169228     0.001160   -0.000248    0.001183  
      4.959438  4.934854  3.060318    -0.000598    0.001702    0.000981  
      3.763236  2.715669  8.785716    -0.000598    0.001702   -0.000981  
      0.598101  6.540931  3.060318     0.000598    0.001702   -0.000981  
      8.124573  1.109593  8.785716     0.000598    0.001702    0.000981  
      4.399996  4.877379  5.220957    -0.000436    0.001364    0.001381  
      4.322678  2.773144 10.946356    -0.000436    0.001364   -0.001381  
      0.038659  6.598406  5.220957     0.000436    0.001364   -0.001381  
      8.684015  1.052118 10.946356     0.000436    0.001364    0.001381  
      2.372443  2.124064  1.739431     0.035870   -0.021358   -0.023330  
      6.350230  5.526460  7.464830     0.035870   -0.021358    0.023330  
      6.733780  1.701198  1.739431    -0.035870   -0.021358    0.023330  
      1.988894  5.949326  7.464830    -0.035870   -0.021358   -0.023330  
      2.811679  6.048306  0.951557     0.020375    0.018959   -0.038888  
      5.910995  1.602218  6.676955     0.020375    0.018959    0.038888  
      7.173016  5.427480  0.951557    -0.020375    0.018959    0.038888  
      1.549658  2.223044  6.676955    -0.020375    0.018959   -0.038888  
      4.707181  4.302981  4.136493     0.001339   -0.020031   -0.001687  
      4.015493  3.347543  9.861892     0.001339   -0.020031    0.001687  
      0.345844  7.172805  4.136493    -0.001339   -0.020031    0.001687  
      8.376830  0.477719  9.861892    -0.001339   -0.020031   -0.001687  
      2.988324  1.397349  1.170667    -0.087476    0.097385    0.078114  
      5.734350  6.253175  6.896065    -0.087476    0.097385   -0.078114  
      7.349660  2.427913  1.170667     0.087476    0.097385   -0.078114  
      1.373013  5.222611  6.896065     0.087476    0.097385    0.078114  
      2.377273  5.572050  1.853153    -0.064360   -0.070277    0.133285  
      6.345400  2.078474  7.578551    -0.064360   -0.070277   -0.133285  
      6.738610  5.903736  1.853153     0.064360   -0.070277   -0.133285  
      1.984064  1.746788  7.578551     0.064360   -0.070277    0.133285  
      4.762692  3.195889  4.114365    -0.002889    0.066013    0.000233  
      3.959981  4.454636  9.839763    -0.002889    0.066013   -0.000233  
      0.401355  0.629373  4.114365     0.002889    0.066013   -0.000233  
      8.321318  7.021150  9.839763     0.002889    0.066013    0.000233  
      0.716092  4.851590  3.463003    -0.005345   -0.036654    0.014424  
      8.006581  2.798934  9.188402    -0.005345   -0.036654   -0.014424  
      5.077429  6.624195  3.463003     0.005345   -0.036654   -0.014424  
      3.645245  1.026328  9.188402     0.005345   -0.036654    0.014424  
      0.741173  3.152472  3.130741    -0.029042    0.285184    0.301221  
      7.981501  4.498052  8.856139    -0.029042    0.285184   -0.301221  
      5.102510  0.672790  3.130741     0.029042    0.285184   -0.301221  
      3.620164  6.977734  8.856139     0.029042    0.285184    0.301221  
      1.385738  3.727029  4.604545    -0.042578    0.004431   -0.041955  
      7.336936  3.923495 10.329944    -0.042578    0.004431    0.041955  
      5.747075  0.098233  4.604545     0.042578    0.004431    0.041955  
      2.975599  7.552291 10.329944     0.042578    0.004431   -0.041955  
      7.950181  4.680417  4.997469    -0.007419   -0.000540    0.007461  
      0.772493  2.970107 10.722868    -0.007419   -0.000540   -0.007461  
      3.588844  6.795369  4.997469     0.007419   -0.000540   -0.007461  
      5.133830  0.855155 10.722868     0.007419   -0.000540    0.007461  
      8.132399  3.031491  5.173692    -0.000833   -0.009498    0.011376  
      0.590274  4.619033 10.899090    -0.000833   -0.009498   -0.011376  
      3.771062  0.793771  5.173692     0.000833   -0.009498   -0.011376  
      4.951611  6.856753 10.899090     0.000833   -0.009498    0.011376  
      0.630904  3.881737  3.882366     0.021718   -0.074058   -0.077941  
      8.091770  3.768787  9.607764     0.021718   -0.074058    0.077941  
      4.992241  7.594049  3.882366    -0.021718   -0.074058    0.077941  
      3.730432  0.056475  9.607764    -0.021718   -0.074058   -0.077941  
      8.045811  3.792551  4.477018     0.000275    0.005092   -0.001878  
      0.676863  3.857973 10.202416     0.000275    0.005092    0.001878  
      3.684474  0.032711  4.477018    -0.000275    0.005092    0.001878  
      5.038200  7.617813 10.202416    -0.000275    0.005092   -0.001878  
      4.723729  3.820327  1.265207     0.000825   -0.001118    0.000076  
      3.998945  3.830197  6.990605     0.000825   -0.001118   -0.000076  
      0.362392  0.004935  1.265207    -0.000825   -0.001118   -0.000076  
      8.360281  7.645589  6.990605    -0.000825   -0.001118    0.000076  

  11 f  =   89.661739 THz   563.361320 2PiTHz 2990.793586 cm-1   370.811278 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.002495   -0.004350   -0.001135  
      5.851736  4.410083  7.778322     0.002495    0.004350   -0.001135  
      7.232275  0.584821  2.052923     0.002495   -0.004350    0.001135  
      1.490399  7.065702  7.778322    -0.002495    0.004350    0.001135  
      1.178486  1.789068  2.037196    -0.006235    0.002007    0.003924  
      7.544188  5.861456  7.762595     0.006235   -0.002007    0.003924  
      5.539823  2.036194  2.037196     0.006235    0.002007   -0.003924  
      3.182851  5.614330  7.762595    -0.006235   -0.002007   -0.003924  
      3.887500  5.580352  0.479053    -0.000125    0.000855   -0.000497  
      4.835174  2.070172  6.204451     0.000125   -0.000855   -0.000497  
      8.248836  5.895434  0.479053     0.000125    0.000855    0.000497  
      0.473837  1.755090  6.204451    -0.000125   -0.000855    0.000497  
      2.199211  7.041830  0.443829    -0.000236    0.001917   -0.002127  
      6.523463  0.608693  6.169228     0.000236   -0.001917   -0.002127  
      6.560548  4.433955  0.443829     0.000236    0.001917    0.002127  
      2.162126  3.216569  6.169228    -0.000236   -0.001917    0.002127  
      4.959438  4.934854  3.060318    -0.000033    0.001311    0.000348  
      3.763236  2.715669  8.785716     0.000033   -0.001311    0.000348  
      0.598101  6.540931  3.060318     0.000033    0.001311   -0.000348  
      8.124573  1.109593  8.785716    -0.000033   -0.001311   -0.000348  
      4.399996  4.877379  5.220957     0.000115    0.000391   -0.000046  
      4.322678  2.773144 10.946356    -0.000115   -0.000391   -0.000046  
      0.038659  6.598406  5.220957    -0.000115    0.000391    0.000046  
      8.684015  1.052118 10.946356     0.000115   -0.000391    0.000046  
      2.372443  2.124064  1.739431     0.041796   -0.027888   -0.028887  
      6.350230  5.526460  7.464830    -0.041796    0.027888   -0.028887  
      6.733780  1.701198  1.739431    -0.041796   -0.027888    0.028887  
      1.988894  5.949326  7.464830     0.041796    0.027888    0.028887  
      2.811679  6.048306  0.951557    -0.016433   -0.021457    0.037175  
      5.910995  1.602218  6.676955     0.016433    0.021457    0.037175  
      7.173016  5.427480  0.951557     0.016433   -0.021457   -0.037175  
      1.549658  2.223044  6.676955    -0.016433    0.021457   -0.037175  
      4.707181  4.302981  4.136493     0.000415   -0.003204   -0.000644  
      4.015493  3.347543  9.861892    -0.000415    0.003204   -0.000644  
      0.345844  7.172805  4.136493    -0.000415   -0.003204    0.000644  
      8.376830  0.477719  9.861892     0.000415    0.003204    0.000644  
      2.988324  1.397349  1.170667    -0.108592    0.122774    0.097952  
      5.734350  6.253175  6.896065     0.108592   -0.122774    0.097952  
      7.349660  2.427913  1.170667     0.108592    0.122774   -0.097952  
      1.373013  5.222611  6.896065    -0.108592   -0.122774   -0.097952  
      2.377273  5.572050  1.853153     0.059961    0.067254   -0.126004  
      6.345400  2.078474  7.578551    -0.059961   -0.067254   -0.126004  
      6.738610  5.903736  1.853153    -0.059961    0.067254    0.126004  
      1.984064  1.746788  7.578551     0.059961   -0.067254    0.126004  
      4.762692  3.195889  4.114365    -0.000338    0.011267   -0.000968  
      3.959981  4.454636  9.839763     0.000338   -0.011267   -0.000968  
      0.401355  0.629373  4.114365     0.000338    0.011267    0.000968  
      8.321318  7.021150  9.839763    -0.000338   -0.011267    0.000968  
      0.716092  4.851590  3.463003    -0.006387   -0.045902    0.018100  
      8.006581  2.798934  9.188402     0.006387    0.045902    0.018100  
      5.077429  6.624195  3.463003     0.006387   -0.045902   -0.018100  
      3.645245  1.026328  9.188402    -0.006387    0.045902   -0.018100  
      0.741173  3.152472  3.130741    -0.028891    0.281223    0.295700  
      7.981501  4.498052  8.856139     0.028891   -0.281223    0.295700  
      5.102510  0.672790  3.130741     0.028891    0.281223   -0.295700  
      3.620164  6.977734  8.856139    -0.028891   -0.281223   -0.295700  
      1.385738  3.727029  4.604545     0.017172   -0.006222    0.014847  
      7.336936  3.923495 10.329944    -0.017172    0.006222    0.014847  
      5.747075  0.098233  4.604545    -0.017172   -0.006222   -0.014847  
      2.975599  7.552291 10.329944     0.017172    0.006222   -0.014847  
      7.950181  4.680417  4.997469    -0.007622    0.000923    0.007223  
      0.772493  2.970107 10.722868     0.007622   -0.000923    0.007223  
      3.588844  6.795369  4.997469     0.007622    0.000923   -0.007223  
      5.133830  0.855155 10.722868    -0.007622   -0.000923   -0.007223  
      8.132399  3.031491  5.173692    -0.000356   -0.005445    0.007481  
      0.590274  4.619033 10.899090     0.000356    0.005445    0.007481  
      3.771062  0.793771  5.173692     0.000356   -0.005445   -0.007481  
      4.951611  6.856753 10.899090    -0.000356    0.005445   -0.007481  
      0.630904  3.881737  3.882366     0.005989   -0.067333   -0.093095  
      8.091770  3.768787  9.607764    -0.005989    0.067333   -0.093095  
      4.992241  7.594049  3.882366    -0.005989   -0.067333    0.093095  
      3.730432  0.056475  9.607764     0.005989    0.067333    0.093095  
      8.045811  3.792551  4.477018     0.000206    0.003443   -0.000859  
      0.676863  3.857973 10.202416    -0.000206   -0.003443   -0.000859  
      3.684474  0.032711  4.477018    -0.000206    0.003443    0.000859  
      5.038200  7.617813 10.202416     0.000206   -0.003443    0.000859  
      4.723729  3.820327  1.265207     0.001360   -0.001153    0.000304  
      3.998945  3.830197  6.990605    -0.001360    0.001153    0.000304  
      0.362392  0.004935  1.265207    -0.001360   -0.001153   -0.000304  
      8.360281  7.645589  6.990605     0.001360    0.001153   -0.000304  

  12 f  =   89.570565 THz   562.788461 2PiTHz 2987.752371 cm-1   370.434216 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.001369    0.002809    0.001401  
      5.851736  4.410083  7.778322     0.001369    0.002809   -0.001401  
      7.232275  0.584821  2.052923     0.001369   -0.002809    0.001401  
      1.490399  7.065702  7.778322     0.001369   -0.002809   -0.001401  
      1.178486  1.789068  2.037196     0.003972   -0.002088   -0.002460  
      7.544188  5.861456  7.762595     0.003972   -0.002088    0.002460  
      5.539823  2.036194  2.037196     0.003972    0.002088   -0.002460  
      3.182851  5.614330  7.762595     0.003972    0.002088    0.002460  
      3.887500  5.580352  0.479053     0.000404   -0.000452   -0.000199  
      4.835174  2.070172  6.204451     0.000404   -0.000452    0.000199  
      8.248836  5.895434  0.479053     0.000404    0.000452   -0.000199  
      0.473837  1.755090  6.204451     0.000404    0.000452    0.000199  
      2.199211  7.041830  0.443829    -0.001166    0.001302   -0.000724  
      6.523463  0.608693  6.169228    -0.001166    0.001302    0.000724  
      6.560548  4.433955  0.443829    -0.001166   -0.001302   -0.000724  
      2.162126  3.216569  6.169228    -0.001166   -0.001302    0.000724  
      4.959438  4.934854  3.060318    -0.000254    0.001308    0.001018  
      3.763236  2.715669  8.785716    -0.000254    0.001308   -0.001018  
      0.598101  6.540931  3.060318    -0.000254   -0.001308    0.001018  
      8.124573  1.109593  8.785716    -0.000254   -0.001308   -0.001018  
      4.399996  4.877379  5.220957    -0.000277    0.001290    0.000926  
      4.322678  2.773144 10.946356    -0.000277    0.001290   -0.000926  
      0.038659  6.598406  5.220957    -0.000277   -0.001290    0.000926  
      8.684015  1.052118 10.946356    -0.000277   -0.001290   -0.000926  
      2.372443  2.124064  1.739431    -0.019830    0.008590    0.011184  
      6.350230  5.526460  7.464830    -0.019830    0.008590   -0.011184  
      6.733780  1.701198  1.739431    -0.019830   -0.008590    0.011184  
      1.988894  5.949326  7.464830    -0.019830   -0.008590   -0.011184  
      2.811679  6.048306  0.951557    -0.034081   -0.039962    0.073180  
      5.910995  1.602218  6.676955    -0.034081   -0.039962   -0.073180  
      7.173016  5.427480  0.951557    -0.034081    0.039962    0.073180  
      1.549658  2.223044  6.676955    -0.034081    0.039962   -0.073180  
      4.707181  4.302981  4.136493     0.000621   -0.011751   -0.001413  
      4.015493  3.347543  9.861892     0.000621   -0.011751    0.001413  
      0.345844  7.172805  4.136493     0.000621    0.011751   -0.001413  
      8.376830  0.477719  9.861892     0.000621    0.011751    0.001413  
      2.988324  1.397349  1.170667     0.047073   -0.047710   -0.040003  
      5.734350  6.253175  6.896065     0.047073   -0.047710    0.040003  
      7.349660  2.427913  1.170667     0.047073    0.047710   -0.040003  
      1.373013  5.222611  6.896065     0.047073    0.047710    0.040003  
      2.377273  5.572050  1.853153     0.120777    0.134239   -0.252126  
      6.345400  2.078474  7.578551     0.120777    0.134239    0.252126  
      6.738610  5.903736  1.853153     0.120777   -0.134239   -0.252126  
      1.984064  1.746788  7.578551     0.120777   -0.134239    0.252126  
      4.762692  3.195889  4.114365    -0.001645    0.037479    0.000229  
      3.959981  4.454636  9.839763    -0.001645    0.037479   -0.000229  
      0.401355  0.629373  4.114365    -0.001645   -0.037479    0.000229  
      8.321318  7.021150  9.839763    -0.001645   -0.037479   -0.000229  
      0.716092  4.851590  3.463003     0.002977    0.025191   -0.010311  
      8.006581  2.798934  9.188402     0.002977    0.025191    0.010311  
      5.077429  6.624195  3.463003     0.002977   -0.025191   -0.010311  
      3.645245  1.026328  9.188402     0.002977   -0.025191    0.010311  
      0.741173  3.152472  3.130741     0.023492   -0.234419   -0.248528  
      7.981501  4.498052  8.856139     0.023492   -0.234419    0.248528  
      5.102510  0.672790  3.130741     0.023492    0.234419   -0.248528  
      3.620164  6.977734  8.856139     0.023492    0.234419    0.248528  
      1.385738  3.727029  4.604545     0.075473   -0.011938    0.073053  
      7.336936  3.923495 10.329944     0.075473   -0.011938   -0.073053  
      5.747075  0.098233  4.604545     0.075473    0.011938    0.073053  
      2.975599  7.552291 10.329944     0.075473    0.011938   -0.073053  
      7.950181  4.680417  4.997469     0.006741    0.000972   -0.005615  
      0.772493  2.970107 10.722868     0.006741    0.000972    0.005615  
      3.588844  6.795369  4.997469     0.006741   -0.000972   -0.005615  
      5.133830  0.855155 10.722868     0.006741   -0.000972    0.005615  
      8.132399  3.031491  5.173692     0.002165    0.011794   -0.012861  
      0.590274  4.619033 10.899090     0.002165    0.011794    0.012861  
      3.771062  0.793771  5.173692     0.002165   -0.011794   -0.012861  
      4.951611  6.856753 10.899090     0.002165   -0.011794    0.012861  
      0.630904  3.881737  3.882366    -0.028494    0.064558    0.053201  
      8.091770  3.768787  9.607764    -0.028494    0.064558   -0.053201  
      4.992241  7.594049  3.882366    -0.028494   -0.064558    0.053201  
      3.730432  0.056475  9.607764    -0.028494   -0.064558   -0.053201  
      8.045811  3.792551  4.477018    -0.000458   -0.005512    0.002598  
      0.676863  3.857973 10.202416    -0.000458   -0.005512   -0.002598  
      3.684474  0.032711  4.477018    -0.000458    0.005512    0.002598  
      5.038200  7.617813 10.202416    -0.000458    0.005512   -0.002598  
      4.723729  3.820327  1.265207    -0.000197   -0.001165    0.000266  
      3.998945  3.830197  6.990605    -0.000197   -0.001165   -0.000266  
      0.362392  0.004935  1.265207    -0.000197    0.001165    0.000266  
      8.360281  7.645589  6.990605    -0.000197    0.001165   -0.000266  

  13 f  =   89.546305 THz   562.636026 2PiTHz 2986.943119 cm-1   370.333881 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.000940    0.000316    0.000703  
      5.851736  4.410083  7.778322    -0.000940   -0.000316    0.000703  
      7.232275  0.584821  2.052923    -0.000940    0.000316   -0.000703  
      1.490399  7.065702  7.778322     0.000940   -0.000316   -0.000703  
      1.178486  1.789068  2.037196     0.001780   -0.000904   -0.001330  
      7.544188  5.861456  7.762595    -0.001780    0.000904   -0.001330  
      5.539823  2.036194  2.037196    -0.001780   -0.000904    0.001330  
      3.182851  5.614330  7.762595     0.001780    0.000904    0.001330  
      3.887500  5.580352  0.479053     0.000811   -0.000367   -0.000738  
      4.835174  2.070172  6.204451    -0.000811    0.000367   -0.000738  
      8.248836  5.895434  0.479053    -0.000811   -0.000367    0.000738  
      0.473837  1.755090  6.204451     0.000811    0.000367    0.000738  
      2.199211  7.041830  0.443829    -0.001180    0.002368   -0.001689  
      6.523463  0.608693  6.169228     0.001180   -0.002368   -0.001689  
      6.560548  4.433955  0.443829     0.001180    0.002368    0.001689  
      2.162126  3.216569  6.169228    -0.001180   -0.002368    0.001689  
      4.959438  4.934854  3.060318     0.000844   -0.000862   -0.000178  
      3.763236  2.715669  8.785716    -0.000844    0.000862   -0.000178  
      0.598101  6.540931  3.060318    -0.000844   -0.000862    0.000178  
      8.124573  1.109593  8.785716     0.000844    0.000862    0.000178  
      4.399996  4.877379  5.220957     0.000108   -0.000383    0.000036  
      4.322678  2.773144 10.946356    -0.000108    0.000383    0.000036  
      0.038659  6.598406  5.220957    -0.000108   -0.000383   -0.000036  
      8.684015  1.052118 10.946356     0.000108    0.000383   -0.000036  
      2.372443  2.124064  1.739431    -0.010956    0.006294    0.007173  
      6.350230  5.526460  7.464830     0.010956   -0.006294    0.007173  
      6.733780  1.701198  1.739431     0.010956    0.006294   -0.007173  
      1.988894  5.949326  7.464830    -0.010956   -0.006294   -0.007173  
      2.811679  6.048306  0.951557    -0.048573   -0.056263    0.103976  
      5.910995  1.602218  6.676955     0.048573    0.056263    0.103976  
      7.173016  5.427480  0.951557     0.048573   -0.056263   -0.103976  
      1.549658  2.223044  6.676955    -0.048573    0.056263   -0.103976  
      4.707181  4.302981  4.136493    -0.000386    0.011165   -0.000317  
      4.015493  3.347543  9.861892     0.000386   -0.011165   -0.000317  
      0.345844  7.172805  4.136493     0.000386    0.011165    0.000317  
      8.376830  0.477719  9.861892    -0.000386   -0.011165    0.000317  
      2.988324  1.397349  1.170667     0.027259   -0.029027   -0.024148  
      5.734350  6.253175  6.896065    -0.027259    0.029027   -0.024148  
      7.349660  2.427913  1.170667    -0.027259   -0.029027    0.024148  
      1.373013  5.222611  6.896065     0.027259    0.029027    0.024148  
      2.377273  5.572050  1.853153     0.171299    0.190970   -0.358114  
      6.345400  2.078474  7.578551    -0.171299   -0.190970   -0.358114  
      6.738610  5.903736  1.853153    -0.171299    0.190970    0.358114  
      1.984064  1.746788  7.578551     0.171299   -0.190970    0.358114  
      4.762692  3.195889  4.114365     0.001307   -0.036794   -0.000336  
      3.959981  4.454636  9.839763    -0.001307    0.036794   -0.000336  
      0.401355  0.629373  4.114365    -0.001307   -0.036794    0.000336  
      8.321318  7.021150  9.839763     0.001307    0.036794    0.000336  
      0.716092  4.851590  3.463003     0.001200    0.008258   -0.002745  
      8.006581  2.798934  9.188402    -0.001200   -0.008258   -0.002745  
      5.077429  6.624195  3.463003    -0.001200    0.008258    0.002745  
      3.645245  1.026328  9.188402     0.001200   -0.008258    0.002745  
      0.741173  3.152472  3.130741     0.010457   -0.104067   -0.110455  
      7.981501  4.498052  8.856139    -0.010457    0.104067   -0.110455  
      5.102510  0.672790  3.130741    -0.010457   -0.104067    0.110455  
      3.620164  6.977734  8.856139     0.010457    0.104067    0.110455  
      1.385738  3.727029  4.604545     0.073713   -0.012643    0.070598  
      7.336936  3.923495 10.329944    -0.073713    0.012643    0.070598  
      5.747075  0.098233  4.604545    -0.073713   -0.012643   -0.070598  
      2.975599  7.552291 10.329944     0.073713    0.012643   -0.070598  
      7.950181  4.680417  4.997469     0.003477   -0.002291   -0.003326  
      0.772493  2.970107 10.722868    -0.003477    0.002291   -0.003326  
      3.588844  6.795369  4.997469    -0.003477   -0.002291    0.003326  
      5.133830  0.855155 10.722868     0.003477    0.002291    0.003326  
      8.132399  3.031491  5.173692     0.000625    0.010124   -0.009234  
      0.590274  4.619033 10.899090    -0.000625   -0.010124   -0.009234  
      3.771062  0.793771  5.173692    -0.000625    0.010124    0.009234  
      4.951611  6.856753 10.899090     0.000625   -0.010124    0.009234  
      0.630904  3.881737  3.882366    -0.023236    0.031542    0.012745  
      8.091770  3.768787  9.607764     0.023236   -0.031542    0.012745  
      4.992241  7.594049  3.882366     0.023236    0.031542   -0.012745  
      3.730432  0.056475  9.607764    -0.023236   -0.031542   -0.012745  
      8.045811  3.792551  4.477018    -0.000313   -0.003109    0.002628  
      0.676863  3.857973 10.202416     0.000313    0.003109    0.002628  
      3.684474  0.032711  4.477018     0.000313   -0.003109   -0.002628  
      5.038200  7.617813 10.202416    -0.000313    0.003109   -0.002628  
      4.723729  3.820327  1.265207    -0.000109    0.000142   -0.000157  
      3.998945  3.830197  6.990605     0.000109   -0.000142   -0.000157  
      0.362392  0.004935  1.265207     0.000109    0.000142    0.000157  
      8.360281  7.645589  6.990605    -0.000109   -0.000142    0.000157  

  14 f  =   89.544185 THz   562.622705 2PiTHz 2986.872400 cm-1   370.325113 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.000507   -0.000730    0.000267  
      5.851736  4.410083  7.778322    -0.000507    0.000730    0.000267  
      7.232275  0.584821  2.052923     0.000507    0.000730    0.000267  
      1.490399  7.065702  7.778322    -0.000507   -0.000730    0.000267  
      1.178486  1.789068  2.037196     0.000140   -0.000597   -0.000358  
      7.544188  5.861456  7.762595    -0.000140    0.000597   -0.000358  
      5.539823  2.036194  2.037196     0.000140    0.000597   -0.000358  
      3.182851  5.614330  7.762595    -0.000140   -0.000597   -0.000358  
      3.887500  5.580352  0.479053     0.001173   -0.000400   -0.001107  
      4.835174  2.070172  6.204451    -0.001173    0.000400   -0.001107  
      8.248836  5.895434  0.479053     0.001173    0.000400   -0.001107  
      0.473837  1.755090  6.204451    -0.001173   -0.000400   -0.001107  
      2.199211  7.041830  0.443829    -0.001414    0.003004   -0.002488  
      6.523463  0.608693  6.169228     0.001414   -0.003004   -0.002488  
      6.560548  4.433955  0.443829    -0.001414   -0.003004   -0.002488  
      2.162126  3.216569  6.169228     0.001414    0.003004   -0.002488  
      4.959438  4.934854  3.060318    -0.000645   -0.000983    0.000464  
      3.763236  2.715669  8.785716     0.000645    0.000983    0.000464  
      0.598101  6.540931  3.060318    -0.000645    0.000983    0.000464  
      8.124573  1.109593  8.785716     0.000645   -0.000983    0.000464  
      4.399996  4.877379  5.220957    -0.000198   -0.000055    0.000663  
      4.322678  2.773144 10.946356     0.000198    0.000055    0.000663  
      0.038659  6.598406  5.220957    -0.000198    0.000055    0.000663  
      8.684015  1.052118 10.946356     0.000198   -0.000055    0.000663  
      2.372443  2.124064  1.739431     0.000376   -0.001232   -0.000680  
      6.350230  5.526460  7.464830    -0.000376    0.001232   -0.000680  
      6.733780  1.701198  1.739431     0.000376    0.001232   -0.000680  
      1.988894  5.949326  7.464830    -0.000376   -0.001232   -0.000680  
      2.811679  6.048306  0.951557    -0.051892   -0.060956    0.111798  
      5.910995  1.602218  6.676955     0.051892    0.060956    0.111798  
      7.173016  5.427480  0.951557    -0.051892    0.060956    0.111798  
      1.549658  2.223044  6.676955     0.051892   -0.060956    0.111798  
      4.707181  4.302981  4.136493     0.000072    0.002729   -0.000796  
      4.015493  3.347543  9.861892    -0.000072   -0.002729   -0.000796  
      0.345844  7.172805  4.136493     0.000072   -0.002729   -0.000796  
      8.376830  0.477719  9.861892    -0.000072    0.002729   -0.000796  
      2.988324  1.397349  1.170667    -0.002079    0.004152    0.002466  
      5.734350  6.253175  6.896065     0.002079   -0.004152    0.002466  
      7.349660  2.427913  1.170667    -0.002079   -0.004152    0.002466  
      1.373013  5.222611  6.896065     0.002079    0.004152    0.002466  
      2.377273  5.572050  1.853153     0.182728    0.203796   -0.382196  
      6.345400  2.078474  7.578551    -0.182728   -0.203796   -0.382196  
      6.738610  5.903736  1.853153     0.182728   -0.203796   -0.382196  
      1.984064  1.746788  7.578551    -0.182728    0.203796   -0.382196  
      4.762692  3.195889  4.114365     0.000390   -0.009848   -0.000762  
      3.959981  4.454636  9.839763    -0.000390    0.009848   -0.000762  
      0.401355  0.629373  4.114365     0.000390    0.009848   -0.000762  
      8.321318  7.021150  9.839763    -0.000390   -0.009848   -0.000762  
      0.716092  4.851590  3.463003    -0.001148    0.000177    0.000263  
      8.006581  2.798934  9.188402     0.001148   -0.000177    0.000263  
      5.077429  6.624195  3.463003    -0.001148   -0.000177    0.000263  
      3.645245  1.026328  9.188402     0.001148    0.000177    0.000263  
      0.741173  3.152472  3.130741     0.001525   -0.015746   -0.015980  
      7.981501  4.498052  8.856139    -0.001525    0.015746   -0.015980  
      5.102510  0.672790  3.130741     0.001525    0.015746   -0.015980  
      3.620164  6.977734  8.856139    -0.001525   -0.015746   -0.015980  
      1.385738  3.727029  4.604545    -0.066497    0.012683   -0.063192  
      7.336936  3.923495 10.329944     0.066497   -0.012683   -0.063192  
      5.747075  0.098233  4.604545    -0.066497   -0.012683   -0.063192  
      2.975599  7.552291 10.329944     0.066497    0.012683   -0.063192  
      7.950181  4.680417  4.997469    -0.000644    0.002431    0.001441  
      0.772493  2.970107 10.722868     0.000644   -0.002431    0.001441  
      3.588844  6.795369  4.997469    -0.000644   -0.002431    0.001441  
      5.133830  0.855155 10.722868     0.000644    0.002431    0.001441  
      8.132399  3.031491  5.173692    -0.001302   -0.005151    0.005545  
      0.590274  4.619033 10.899090     0.001302    0.005151    0.005545  
      3.771062  0.793771  5.173692    -0.001302    0.005151    0.005545  
      4.951611  6.856753 10.899090     0.001302   -0.005151    0.005545  
      0.630904  3.881737  3.882366     0.017175    0.000755    0.022047  
      8.091770  3.768787  9.607764    -0.017175   -0.000755    0.022047  
      4.992241  7.594049  3.882366     0.017175   -0.000755    0.022047  
      3.730432  0.056475  9.607764    -0.017175    0.000755    0.022047  
      8.045811  3.792551  4.477018     0.000270    0.000666   -0.002094  
      0.676863  3.857973 10.202416    -0.000270   -0.000666   -0.002094  
      3.684474  0.032711  4.477018     0.000270   -0.000666   -0.002094  
      5.038200  7.617813 10.202416    -0.000270    0.000666   -0.002094  
      4.723729  3.820327  1.265207    -0.000342   -0.000243    0.000698  
      3.998945  3.830197  6.990605     0.000342    0.000243    0.000698  
      0.362392  0.004935  1.265207    -0.000342    0.000243    0.000698  
      8.360281  7.645589  6.990605     0.000342   -0.000243    0.000698  

  15 f  =   89.530647 THz   562.537644 2PiTHz 2986.420826 cm-1   370.269125 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.000500   -0.002197   -0.000175  
      5.851736  4.410083  7.778322    -0.000500   -0.002197    0.000175  
      7.232275  0.584821  2.052923     0.000500   -0.002197    0.000175  
      1.490399  7.065702  7.778322     0.000500   -0.002197   -0.000175  
      1.178486  1.789068  2.037196    -0.002260    0.000402    0.001110  
      7.544188  5.861456  7.762595    -0.002260    0.000402   -0.001110  
      5.539823  2.036194  2.037196     0.002260    0.000402   -0.001110  
      3.182851  5.614330  7.762595     0.002260    0.000402    0.001110  
      3.887500  5.580352  0.479053     0.001150   -0.000325   -0.000873  
      4.835174  2.070172  6.204451     0.001150   -0.000325    0.000873  
      8.248836  5.895434  0.479053    -0.001150   -0.000325    0.000873  
      0.473837  1.755090  6.204451    -0.001150   -0.000325   -0.000873  
      2.199211  7.041830  0.443829    -0.001206    0.002285   -0.001726  
      6.523463  0.608693  6.169228    -0.001206    0.002285    0.001726  
      6.560548  4.433955  0.443829     0.001206    0.002285    0.001726  
      2.162126  3.216569  6.169228     0.001206    0.002285   -0.001726  
      4.959438  4.934854  3.060318     0.000851    0.001176    0.000068  
      3.763236  2.715669  8.785716     0.000851    0.001176   -0.000068  
      0.598101  6.540931  3.060318    -0.000851    0.001176   -0.000068  
      8.124573  1.109593  8.785716    -0.000851    0.001176    0.000068  
      4.399996  4.877379  5.220957    -0.000220    0.000543    0.000516  
      4.322678  2.773144 10.946356    -0.000220    0.000543   -0.000516  
      0.038659  6.598406  5.220957     0.000220    0.000543   -0.000516  
      8.684015  1.052118 10.946356     0.000220    0.000543    0.000516  
      2.372443  2.124064  1.739431     0.018115   -0.014132   -0.013319  
      6.350230  5.526460  7.464830     0.018115   -0.014132    0.013319  
      6.733780  1.701198  1.739431    -0.018115   -0.014132    0.013319  
      1.988894  5.949326  7.464830    -0.018115   -0.014132   -0.013319  
      2.811679  6.048306  0.951557    -0.049874   -0.057103    0.105679  
      5.910995  1.602218  6.676955    -0.049874   -0.057103   -0.105679  
      7.173016  5.427480  0.951557     0.049874   -0.057103   -0.105679  
      1.549658  2.223044  6.676955     0.049874   -0.057103    0.105679  
      4.707181  4.302981  4.136493     0.000671   -0.009523   -0.001063  
      4.015493  3.347543  9.861892     0.000671   -0.009523    0.001063  
      0.345844  7.172805  4.136493    -0.000671   -0.009523    0.001063  
      8.376830  0.477719  9.861892    -0.000671   -0.009523   -0.001063  
      2.988324  1.397349  1.170667    -0.049961    0.057907    0.045285  
      5.734350  6.253175  6.896065    -0.049961    0.057907   -0.045285  
      7.349660  2.427913  1.170667     0.049961    0.057907   -0.045285  
      1.373013  5.222611  6.896065     0.049961    0.057907    0.045285  
      2.377273  5.572050  1.853153     0.173314    0.193303   -0.362494  
      6.345400  2.078474  7.578551     0.173314    0.193303    0.362494  
      6.738610  5.903736  1.853153    -0.173314    0.193303    0.362494  
      1.984064  1.746788  7.578551    -0.173314    0.193303   -0.362494  
      4.762692  3.195889  4.114365    -0.001822    0.031300    0.000668  
      3.959981  4.454636  9.839763    -0.001822    0.031300   -0.000668  
      0.401355  0.629373  4.114365     0.001822    0.031300   -0.000668  
      8.321318  7.021150  9.839763     0.001822    0.031300    0.000668  
      0.716092  4.851590  3.463003    -0.001527   -0.008006    0.003718  
      8.006581  2.798934  9.188402    -0.001527   -0.008006   -0.003718  
      5.077429  6.624195  3.463003     0.001527   -0.008006   -0.003718  
      3.645245  1.026328  9.188402     0.001527   -0.008006    0.003718  
      0.741173  3.152472  3.130741    -0.008819    0.087691    0.093520  
      7.981501  4.498052  8.856139    -0.008819    0.087691   -0.093520  
      5.102510  0.672790  3.130741     0.008819    0.087691   -0.093520  
      3.620164  6.977734  8.856139     0.008819    0.087691    0.093520  
      1.385738  3.727029  4.604545    -0.058130    0.010251   -0.056347  
      7.336936  3.923495 10.329944    -0.058130    0.010251    0.056347  
      5.747075  0.098233  4.604545     0.058130    0.010251    0.056347  
      2.975599  7.552291 10.329944     0.058130    0.010251   -0.056347  
      7.950181  4.680417  4.997469    -0.002344   -0.001027    0.001467  
      0.772493  2.970107 10.722868    -0.002344   -0.001027   -0.001467  
      3.588844  6.795369  4.997469     0.002344   -0.001027   -0.001467  
      5.133830  0.855155 10.722868     0.002344   -0.001027    0.001467  
      8.132399  3.031491  5.173692    -0.000969   -0.007734    0.006686  
      0.590274  4.619033 10.899090    -0.000969   -0.007734   -0.006686  
      3.771062  0.793771  5.173692     0.000969   -0.007734   -0.006686  
      4.951611  6.856753 10.899090     0.000969   -0.007734    0.006686  
      0.630904  3.881737  3.882366     0.018638   -0.026488   -0.011795  
      8.091770  3.768787  9.607764     0.018638   -0.026488    0.011795  
      4.992241  7.594049  3.882366    -0.018638   -0.026488    0.011795  
      3.730432  0.056475  9.607764    -0.018638   -0.026488   -0.011795  
      8.045811  3.792551  4.477018     0.000184    0.003429   -0.001687  
      0.676863  3.857973 10.202416     0.000184    0.003429    0.001687  
      3.684474  0.032711  4.477018    -0.000184    0.003429    0.001687  
      5.038200  7.617813 10.202416    -0.000184    0.003429   -0.001687  
      4.723729  3.820327  1.265207     0.000472   -0.000793   -0.000023  
      3.998945  3.830197  6.990605     0.000472   -0.000793    0.000023  
      0.362392  0.004935  1.265207    -0.000472   -0.000793    0.000023  
      8.360281  7.645589  6.990605    -0.000472   -0.000793   -0.000023  

  16 f  =   89.516489 THz   562.448687 2PiTHz 2985.948569 cm-1   370.210573 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.000842   -0.004406   -0.001069  
      5.851736  4.410083  7.778322    -0.000842   -0.004406    0.001069  
      7.232275  0.584821  2.052923    -0.000842    0.004406   -0.001069  
      1.490399  7.065702  7.778322    -0.000842    0.004406    0.001069  
      1.178486  1.789068  2.037196    -0.003836    0.001576    0.002283  
      7.544188  5.861456  7.762595    -0.003836    0.001576   -0.002283  
      5.539823  2.036194  2.037196    -0.003836   -0.001576    0.002283  
      3.182851  5.614330  7.762595    -0.003836   -0.001576   -0.002283  
      3.887500  5.580352  0.479053     0.001198   -0.000249   -0.001092  
      4.835174  2.070172  6.204451     0.001198   -0.000249    0.001092  
      8.248836  5.895434  0.479053     0.001198    0.000249   -0.001092  
      0.473837  1.755090  6.204451     0.001198    0.000249    0.001092  
      2.199211  7.041830  0.443829    -0.000806    0.002560   -0.002237  
      6.523463  0.608693  6.169228    -0.000806    0.002560    0.002237  
      6.560548  4.433955  0.443829    -0.000806   -0.002560   -0.002237  
      2.162126  3.216569  6.169228    -0.000806   -0.002560    0.002237  
      4.959438  4.934854  3.060318    -0.000425   -0.001559   -0.000765  
      3.763236  2.715669  8.785716    -0.000425   -0.001559    0.000765  
      0.598101  6.540931  3.060318    -0.000425    0.001559   -0.000765  
      8.124573  1.109593  8.785716    -0.000425    0.001559    0.000765  
      4.399996  4.877379  5.220957     0.000543   -0.000697   -0.000944  
      4.322678  2.773144 10.946356     0.000543   -0.000697    0.000944  
      0.038659  6.598406  5.220957     0.000543    0.000697   -0.000944  
      8.684015  1.052118 10.946356     0.000543    0.000697    0.000944  
      2.372443  2.124064  1.739431     0.017584   -0.005936   -0.009112  
      6.350230  5.526460  7.464830     0.017584   -0.005936    0.009112  
      6.733780  1.701198  1.739431     0.017584    0.005936   -0.009112  
      1.988894  5.949326  7.464830     0.017584    0.005936    0.009112  
      2.811679  6.048306  0.951557    -0.039469   -0.045719    0.084457  
      5.910995  1.602218  6.676955    -0.039469   -0.045719   -0.084457  
      7.173016  5.427480  0.951557    -0.039469    0.045719    0.084457  
      1.549658  2.223044  6.676955    -0.039469    0.045719   -0.084457  
      4.707181  4.302981  4.136493    -0.000424    0.002593    0.001437  
      4.015493  3.347543  9.861892    -0.000424    0.002593   -0.001437  
      0.345844  7.172805  4.136493    -0.000424   -0.002593    0.001437  
      8.376830  0.477719  9.861892    -0.000424   -0.002593   -0.001437  
      2.988324  1.397349  1.170667    -0.040281    0.041673    0.034248  
      5.734350  6.253175  6.896065    -0.040281    0.041673   -0.034248  
      7.349660  2.427913  1.170667    -0.040281   -0.041673    0.034248  
      1.373013  5.222611  6.896065    -0.040281   -0.041673   -0.034248  
      2.377273  5.572050  1.853153     0.138860    0.154818   -0.290291  
      6.345400  2.078474  7.578551     0.138860    0.154818    0.290291  
      6.738610  5.903736  1.853153     0.138860   -0.154818   -0.290291  
      1.984064  1.746788  7.578551     0.138860   -0.154818    0.290291  
      4.762692  3.195889  4.114365     0.000156   -0.007082    0.000418  
      3.959981  4.454636  9.839763     0.000156   -0.007082   -0.000418  
      0.401355  0.629373  4.114365     0.000156    0.007082    0.000418  
      8.321318  7.021150  9.839763     0.000156    0.007082   -0.000418  
      0.716092  4.851590  3.463003    -0.004877   -0.027111    0.010746  
      8.006581  2.798934  9.188402    -0.004877   -0.027111   -0.010746  
      5.077429  6.624195  3.463003    -0.004877    0.027111    0.010746  
      3.645245  1.026328  9.188402    -0.004877    0.027111   -0.010746  
      0.741173  3.152472  3.130741    -0.021323    0.214607    0.226225  
      7.981501  4.498052  8.856139    -0.021323    0.214607   -0.226225  
      5.102510  0.672790  3.130741    -0.021323   -0.214607    0.226225  
      3.620164  6.977734  8.856139    -0.021323   -0.214607   -0.226225  
      1.385738  3.727029  4.604545     0.009608   -0.004265    0.008152  
      7.336936  3.923495 10.329944     0.009608   -0.004265   -0.008152  
      5.747075  0.098233  4.604545     0.009608    0.004265    0.008152  
      2.975599  7.552291 10.329944     0.009608    0.004265   -0.008152  
      7.950181  4.680417  4.997469    -0.005312   -0.002342    0.003408  
      0.772493  2.970107 10.722868    -0.005312   -0.002342   -0.003408  
      3.588844  6.795369  4.997469    -0.005312    0.002342    0.003408  
      5.133830  0.855155 10.722868    -0.005312    0.002342   -0.003408  
      8.132399  3.031491  5.173692     0.000430   -0.005364    0.005805  
      0.590274  4.619033 10.899090     0.000430   -0.005364   -0.005805  
      3.771062  0.793771  5.173692     0.000430    0.005364    0.005805  
      4.951611  6.856753 10.899090     0.000430    0.005364   -0.005805  
      0.630904  3.881737  3.882366     0.005086   -0.053909   -0.069435  
      8.091770  3.768787  9.607764     0.005086   -0.053909    0.069435  
      4.992241  7.594049  3.882366     0.005086    0.053909   -0.069435  
      3.730432  0.056475  9.607764     0.005086    0.053909    0.069435  
      8.045811  3.792551  4.477018     0.000162    0.003891   -0.000175  
      0.676863  3.857973 10.202416     0.000162    0.003891    0.000175  
      3.684474  0.032711  4.477018     0.000162   -0.003891   -0.000175  
      5.038200  7.617813 10.202416     0.000162   -0.003891    0.000175  
      4.723729  3.820327  1.265207    -0.000411    0.000900    0.000438  
      3.998945  3.830197  6.990605    -0.000411    0.000900   -0.000438  
      0.362392  0.004935  1.265207    -0.000411   -0.000900    0.000438  
      8.360281  7.645589  6.990605    -0.000411   -0.000900   -0.000438  

  17 f  =   89.259827 THz   560.836031 2PiTHz 2977.387239 cm-1   369.149103 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.000227   -0.000041   -0.000471  
      5.851736  4.410083  7.778322    -0.000227   -0.000041    0.000471  
      7.232275  0.584821  2.052923    -0.000227    0.000041   -0.000471  
      1.490399  7.065702  7.778322    -0.000227    0.000041    0.000471  
      1.178486  1.789068  2.037196    -0.000486    0.000066   -0.000139  
      7.544188  5.861456  7.762595    -0.000486    0.000066    0.000139  
      5.539823  2.036194  2.037196    -0.000486   -0.000066   -0.000139  
      3.182851  5.614330  7.762595    -0.000486   -0.000066    0.000139  
      3.887500  5.580352  0.479053    -0.000222   -0.000235   -0.000452  
      4.835174  2.070172  6.204451    -0.000222   -0.000235    0.000452  
      8.248836  5.895434  0.479053    -0.000222    0.000235   -0.000452  
      0.473837  1.755090  6.204451    -0.000222    0.000235    0.000452  
      2.199211  7.041830  0.443829     0.000026   -0.000151   -0.000259  
      6.523463  0.608693  6.169228     0.000026   -0.000151    0.000259  
      6.560548  4.433955  0.443829     0.000026    0.000151   -0.000259  
      2.162126  3.216569  6.169228     0.000026    0.000151    0.000259  
      4.959438  4.934854  3.060318     0.000912    0.002702   -0.002710  
      3.763236  2.715669  8.785716     0.000912    0.002702    0.002710  
      0.598101  6.540931  3.060318     0.000912   -0.002702   -0.002710  
      8.124573  1.109593  8.785716     0.000912   -0.002702    0.002710  
      4.399996  4.877379  5.220957    -0.000211    0.001552    0.001562  
      4.322678  2.773144 10.946356    -0.000211    0.001552   -0.001562  
      0.038659  6.598406  5.220957    -0.000211   -0.001552    0.001562  
      8.684015  1.052118 10.946356    -0.000211   -0.001552   -0.001562  
      2.372443  2.124064  1.739431     0.007212   -0.006499   -0.005748  
      6.350230  5.526460  7.464830     0.007212   -0.006499    0.005748  
      6.733780  1.701198  1.739431     0.007212    0.006499   -0.005748  
      1.988894  5.949326  7.464830     0.007212    0.006499    0.005748  
      2.811679  6.048306  0.951557     0.003388    0.002830   -0.006204  
      5.910995  1.602218  6.676955     0.003388    0.002830    0.006204  
      7.173016  5.427480  0.951557     0.003388   -0.002830   -0.006204  
      1.549658  2.223044  6.676955     0.003388   -0.002830    0.006204  
      4.707181  4.302981  4.136493     0.005936   -0.139930   -0.001349  
      4.015493  3.347543  9.861892     0.005936   -0.139930    0.001349  
      0.345844  7.172805  4.136493     0.005936    0.139930   -0.001349  
      8.376830  0.477719  9.861892     0.005936    0.139930    0.001349  
      2.988324  1.397349  1.170667    -0.021748    0.025540    0.020238  
      5.734350  6.253175  6.896065    -0.021748    0.025540   -0.020238  
      7.349660  2.427913  1.170667    -0.021748   -0.025540    0.020238  
      1.373013  5.222611  6.896065    -0.021748   -0.025540   -0.020238  
      2.377273  5.572050  1.853153    -0.009471   -0.010768    0.020375  
      6.345400  2.078474  7.578551    -0.009471   -0.010768   -0.020375  
      6.738610  5.903736  1.853153    -0.009471    0.010768    0.020375  
      1.984064  1.746788  7.578551    -0.009471    0.010768   -0.020375  
      4.762692  3.195889  4.114365    -0.023392    0.472937    0.009309  
      3.959981  4.454636  9.839763    -0.023392    0.472937   -0.009309  
      0.401355  0.629373  4.114365    -0.023392   -0.472937    0.009309  
      8.321318  7.021150  9.839763    -0.023392   -0.472937   -0.009309  
      0.716092  4.851590  3.463003    -0.003419   -0.041121    0.016859  
      8.006581  2.798934  9.188402    -0.003419   -0.041121   -0.016859  
      5.077429  6.624195  3.463003    -0.003419    0.041121    0.016859  
      3.645245  1.026328  9.188402    -0.003419    0.041121   -0.016859  
      0.741173  3.152472  3.130741    -0.001925    0.018516    0.018581  
      7.981501  4.498052  8.856139    -0.001925    0.018516   -0.018581  
      5.102510  0.672790  3.130741    -0.001925   -0.018516    0.018581  
      3.620164  6.977734  8.856139    -0.001925   -0.018516   -0.018581  
      1.385738  3.727029  4.604545     0.020078   -0.003649    0.017387  
      7.336936  3.923495 10.329944     0.020078   -0.003649   -0.017387  
      5.747075  0.098233  4.604545     0.020078    0.003649    0.017387  
      2.975599  7.552291 10.329944     0.020078    0.003649   -0.017387  
      7.950181  4.680417  4.997469    -0.001812    0.003306    0.003741  
      0.772493  2.970107 10.722868    -0.001812    0.003306   -0.003741  
      3.588844  6.795369  4.997469    -0.001812   -0.003306    0.003741  
      5.133830  0.855155 10.722868    -0.001812   -0.003306   -0.003741  
      8.132399  3.031491  5.173692    -0.001412   -0.000170    0.000723  
      0.590274  4.619033 10.899090    -0.001412   -0.000170   -0.000723  
      3.771062  0.793771  5.173692    -0.001412    0.000170    0.000723  
      4.951611  6.856753 10.899090    -0.001412    0.000170   -0.000723  
      0.630904  3.881737  3.882366    -0.003336    0.006941   -0.015067  
      8.091770  3.768787  9.607764    -0.003336    0.006941    0.015067  
      4.992241  7.594049  3.882366    -0.003336   -0.006941   -0.015067  
      3.730432  0.056475  9.607764    -0.003336   -0.006941    0.015067  
      8.045811  3.792551  4.477018     0.000318   -0.000947   -0.000861  
      0.676863  3.857973 10.202416     0.000318   -0.000947    0.000861  
      3.684474  0.032711  4.477018     0.000318    0.000947   -0.000861  
      5.038200  7.617813 10.202416     0.000318    0.000947    0.000861  
      4.723729  3.820327  1.265207    -0.000263   -0.000786   -0.000091  
      3.998945  3.830197  6.990605    -0.000263   -0.000786    0.000091  
      0.362392  0.004935  1.265207    -0.000263    0.000786   -0.000091  
      8.360281  7.645589  6.990605    -0.000263    0.000786    0.000091  

  18 f  =   89.244988 THz   560.742800 2PiTHz 2976.892290 cm-1   369.087737 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.000099   -0.000798   -0.000906  
      5.851736  4.410083  7.778322    -0.000099    0.000798   -0.000906  
      7.232275  0.584821  2.052923    -0.000099   -0.000798    0.000906  
      1.490399  7.065702  7.778322     0.000099    0.000798    0.000906  
      1.178486  1.789068  2.037196     0.000339   -0.000042    0.000586  
      7.544188  5.861456  7.762595    -0.000339    0.000042    0.000586  
      5.539823  2.036194  2.037196    -0.000339   -0.000042   -0.000586  
      3.182851  5.614330  7.762595     0.000339    0.000042   -0.000586  
      3.887500  5.580352  0.479053     0.001465   -0.000214    0.000254  
      4.835174  2.070172  6.204451    -0.001465    0.000214    0.000254  
      8.248836  5.895434  0.479053    -0.001465   -0.000214   -0.000254  
      0.473837  1.755090  6.204451     0.001465    0.000214   -0.000254  
      2.199211  7.041830  0.443829     0.000683   -0.000521    0.000222  
      6.523463  0.608693  6.169228    -0.000683    0.000521    0.000222  
      6.560548  4.433955  0.443829    -0.000683   -0.000521   -0.000222  
      2.162126  3.216569  6.169228     0.000683    0.000521   -0.000222  
      4.959438  4.934854  3.060318     0.000918    0.002571   -0.002187  
      3.763236  2.715669  8.785716    -0.000918   -0.002571   -0.002187  
      0.598101  6.540931  3.060318    -0.000918    0.002571    0.002187  
      8.124573  1.109593  8.785716     0.000918   -0.002571    0.002187  
      4.399996  4.877379  5.220957    -0.000433    0.001802    0.001983  
      4.322678  2.773144 10.946356     0.000433   -0.001802    0.001983  
      0.038659  6.598406  5.220957     0.000433    0.001802   -0.001983  
      8.684015  1.052118 10.946356    -0.000433   -0.001802   -0.001983  
      2.372443  2.124064  1.739431    -0.012549    0.015393    0.011713  
      6.350230  5.526460  7.464830     0.012549   -0.015393    0.011713  
      6.733780  1.701198  1.739431     0.012549    0.015393   -0.011713  
      1.988894  5.949326  7.464830    -0.012549   -0.015393   -0.011713  
      2.811679  6.048306  0.951557    -0.007541   -0.004583    0.011944  
      5.910995  1.602218  6.676955     0.007541    0.004583    0.011944  
      7.173016  5.427480  0.951557     0.007541   -0.004583   -0.011944  
      1.549658  2.223044  6.676955    -0.007541    0.004583   -0.011944  
      4.707181  4.302981  4.136493     0.006069   -0.137391   -0.002391  
      4.015493  3.347543  9.861892    -0.006069    0.137391   -0.002391  
      0.345844  7.172805  4.136493    -0.006069   -0.137391    0.002391  
      8.376830  0.477719  9.861892     0.006069    0.137391    0.002391  
      2.988324  1.397349  1.170667     0.043144   -0.051308   -0.039897  
      5.734350  6.253175  6.896065    -0.043144    0.051308   -0.039897  
      7.349660  2.427913  1.170667    -0.043144   -0.051308    0.039897  
      1.373013  5.222611  6.896065     0.043144    0.051308    0.039897  
      2.377273  5.572050  1.853153     0.018963    0.020629   -0.039576  
      6.345400  2.078474  7.578551    -0.018963   -0.020629   -0.039576  
      6.738610  5.903736  1.853153    -0.018963    0.020629    0.039576  
      1.984064  1.746788  7.578551     0.018963   -0.020629    0.039576  
      4.762692  3.195889  4.114365    -0.023143    0.465174    0.009316  
      3.959981  4.454636  9.839763     0.023143   -0.465174    0.009316  
      0.401355  0.629373  4.114365     0.023143    0.465174   -0.009316  
      8.321318  7.021150  9.839763    -0.023143   -0.465174   -0.009316  
      0.716092  4.851590  3.463003     0.001569    0.022728   -0.008587  
      8.006581  2.798934  9.188402    -0.001569   -0.022728   -0.008587  
      5.077429  6.624195  3.463003    -0.001569    0.022728    0.008587  
      3.645245  1.026328  9.188402     0.001569   -0.022728    0.008587  
      0.741173  3.152472  3.130741    -0.000502    0.008008    0.009913  
      7.981501  4.498052  8.856139     0.000502   -0.008008    0.009913  
      5.102510  0.672790  3.130741     0.000502    0.008008   -0.009913  
      3.620164  6.977734  8.856139    -0.000502   -0.008008   -0.009913  
      1.385738  3.727029  4.604545    -0.043861    0.007426   -0.041557  
      7.336936  3.923495 10.329944     0.043861   -0.007426   -0.041557  
      5.747075  0.098233  4.604545     0.043861    0.007426    0.041557  
      2.975599  7.552291 10.329944    -0.043861   -0.007426    0.041557  
      7.950181  4.680417  4.997469     0.000617   -0.000517   -0.000854  
      0.772493  2.970107 10.722868    -0.000617    0.000517   -0.000854  
      3.588844  6.795369  4.997469    -0.000617   -0.000517    0.000854  
      5.133830  0.855155 10.722868     0.000617    0.000517    0.000854  
      8.132399  3.031491  5.173692     0.000214   -0.002525    0.001885  
      0.590274  4.619033 10.899090    -0.000214    0.002525    0.001885  
      3.771062  0.793771  5.173692    -0.000214   -0.002525   -0.001885  
      4.951611  6.856753 10.899090     0.000214    0.002525   -0.001885  
      0.630904  3.881737  3.882366     0.011457   -0.010888    0.011574  
      8.091770  3.768787  9.607764    -0.011457    0.010888    0.011574  
      4.992241  7.594049  3.882366    -0.011457   -0.010888   -0.011574  
      3.730432  0.056475  9.607764     0.011457    0.010888   -0.011574  
      8.045811  3.792551  4.477018     0.000182    0.001132   -0.000628  
      0.676863  3.857973 10.202416    -0.000182   -0.001132   -0.000628  
      3.684474  0.032711  4.477018    -0.000182    0.001132    0.000628  
      5.038200  7.617813 10.202416     0.000182   -0.001132    0.000628  
      4.723729  3.820327  1.265207    -0.000298   -0.000069    0.000143  
      3.998945  3.830197  6.990605     0.000298    0.000069    0.000143  
      0.362392  0.004935  1.265207     0.000298   -0.000069   -0.000143  
      8.360281  7.645589  6.990605    -0.000298    0.000069   -0.000143  

  19 f  =   89.240768 THz   560.716281 2PiTHz 2976.751505 cm-1   369.070282 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.000207    0.000307    0.000444  
      5.851736  4.410083  7.778322     0.000207    0.000307   -0.000444  
      7.232275  0.584821  2.052923    -0.000207    0.000307   -0.000444  
      1.490399  7.065702  7.778322    -0.000207    0.000307    0.000444  
      1.178486  1.789068  2.037196    -0.000315    0.000667    0.000085  
      7.544188  5.861456  7.762595    -0.000315    0.000667   -0.000085  
      5.539823  2.036194  2.037196     0.000315    0.000667   -0.000085  
      3.182851  5.614330  7.762595     0.000315    0.000667    0.000085  
      3.887500  5.580352  0.479053    -0.000178    0.000424    0.000696  
      4.835174  2.070172  6.204451    -0.000178    0.000424   -0.000696  
      8.248836  5.895434  0.479053     0.000178    0.000424   -0.000696  
      0.473837  1.755090  6.204451     0.000178    0.000424    0.000696  
      2.199211  7.041830  0.443829    -0.000343   -0.000084    0.000236  
      6.523463  0.608693  6.169228    -0.000343   -0.000084   -0.000236  
      6.560548  4.433955  0.443829     0.000343   -0.000084   -0.000236  
      2.162126  3.216569  6.169228     0.000343   -0.000084    0.000236  
      4.959438  4.934854  3.060318    -0.000735   -0.002211    0.002336  
      3.763236  2.715669  8.785716    -0.000735   -0.002211   -0.002336  
      0.598101  6.540931  3.060318     0.000735   -0.002211   -0.002336  
      8.124573  1.109593  8.785716     0.000735   -0.002211    0.002336  
      4.399996  4.877379  5.220957     0.000410   -0.001390   -0.001720  
      4.322678  2.773144 10.946356     0.000410   -0.001390    0.001720  
      0.038659  6.598406  5.220957    -0.000410   -0.001390    0.001720  
      8.684015  1.052118 10.946356    -0.000410   -0.001390   -0.001720  
      2.372443  2.124064  1.739431     0.011001   -0.012270   -0.009772  
      6.350230  5.526460  7.464830     0.011001   -0.012270    0.009772  
      6.733780  1.701198  1.739431    -0.011001   -0.012270    0.009772  
      1.988894  5.949326  7.464830    -0.011001   -0.012270   -0.009772  
      2.811679  6.048306  0.951557    -0.000554   -0.001123    0.001800  
      5.910995  1.602218  6.676955    -0.000554   -0.001123   -0.001800  
      7.173016  5.427480  0.951557     0.000554   -0.001123   -0.001800  
      1.549658  2.223044  6.676955     0.000554   -0.001123    0.001800  
      4.707181  4.302981  4.136493    -0.006033    0.138657    0.002085  
      4.015493  3.347543  9.861892    -0.006033    0.138657   -0.002085  
      0.345844  7.172805  4.136493     0.006033    0.138657   -0.002085  
      8.376830  0.477719  9.861892     0.006033    0.138657    0.002085  
      2.988324  1.397349  1.170667    -0.036786    0.042082    0.033372  
      5.734350  6.253175  6.896065    -0.036786    0.042082   -0.033372  
      7.349660  2.427913  1.170667     0.036786    0.042082   -0.033372  
      1.373013  5.222611  6.896065     0.036786    0.042082    0.033372  
      2.377273  5.572050  1.853153     0.003330    0.002652   -0.006171  
      6.345400  2.078474  7.578551     0.003330    0.002652    0.006171  
      6.738610  5.903736  1.853153    -0.003330    0.002652    0.006171  
      1.984064  1.746788  7.578551    -0.003330    0.002652   -0.006171  
      4.762692  3.195889  4.114365     0.023288   -0.469920   -0.009546  
      3.959981  4.454636  9.839763     0.023288   -0.469920    0.009546  
      0.401355  0.629373  4.114365    -0.023288   -0.469920    0.009546  
      8.321318  7.021150  9.839763    -0.023288   -0.469920   -0.009546  
      0.716092  4.851590  3.463003    -0.002576   -0.030365    0.011833  
      8.006581  2.798934  9.188402    -0.002576   -0.030365   -0.011833  
      5.077429  6.624195  3.463003     0.002576   -0.030365   -0.011833  
      3.645245  1.026328  9.188402     0.002576   -0.030365    0.011833  
      0.741173  3.152472  3.130741    -0.003993    0.037697    0.038755  
      7.981501  4.498052  8.856139    -0.003993    0.037697   -0.038755  
      5.102510  0.672790  3.130741     0.003993    0.037697   -0.038755  
      3.620164  6.977734  8.856139     0.003993    0.037697    0.038755  
      1.385738  3.727029  4.604545     0.011311   -0.002202    0.010934  
      7.336936  3.923495 10.329944     0.011311   -0.002202   -0.010934  
      5.747075  0.098233  4.604545    -0.011311   -0.002202   -0.010934  
      2.975599  7.552291 10.329944    -0.011311   -0.002202    0.010934  
      7.950181  4.680417  4.997469    -0.001777    0.000669    0.002393  
      0.772493  2.970107 10.722868    -0.001777    0.000669   -0.002393  
      3.588844  6.795369  4.997469     0.001777    0.000669   -0.002393  
      5.133830  0.855155 10.722868     0.001777    0.000669    0.002393  
      8.132399  3.031491  5.173692    -0.000613    0.001274   -0.000364  
      0.590274  4.619033 10.899090    -0.000613    0.001274    0.000364  
      3.771062  0.793771  5.173692     0.000613    0.001274    0.000364  
      4.951611  6.856753 10.899090     0.000613    0.001274   -0.000364  
      0.630904  3.881737  3.882366    -0.001152   -0.001951   -0.017718  
      8.091770  3.768787  9.607764    -0.001152   -0.001951    0.017718  
      4.992241  7.594049  3.882366     0.001152   -0.001951    0.017718  
      3.730432  0.056475  9.607764     0.001152   -0.001951   -0.017718  
      8.045811  3.792551  4.477018    -0.000012   -0.000489    0.000290  
      0.676863  3.857973 10.202416    -0.000012   -0.000489   -0.000290  
      3.684474  0.032711  4.477018     0.000012   -0.000489   -0.000290  
      5.038200  7.617813 10.202416     0.000012   -0.000489    0.000290  
      4.723729  3.820327  1.265207     0.000272    0.000547    0.000202  
      3.998945  3.830197  6.990605     0.000272    0.000547   -0.000202  
      0.362392  0.004935  1.265207    -0.000272    0.000547   -0.000202  
      8.360281  7.645589  6.990605    -0.000272    0.000547    0.000202  

  20 f  =   89.234194 THz   560.674975 2PiTHz 2976.532216 cm-1   369.043093 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.000067   -0.000306   -0.000650  
      5.851736  4.410083  7.778322     0.000067    0.000306   -0.000650  
      7.232275  0.584821  2.052923    -0.000067    0.000306   -0.000650  
      1.490399  7.065702  7.778322     0.000067   -0.000306   -0.000650  
      1.178486  1.789068  2.037196    -0.000357   -0.000122   -0.000526  
      7.544188  5.861456  7.762595     0.000357    0.000122   -0.000526  
      5.539823  2.036194  2.037196    -0.000357    0.000122   -0.000526  
      3.182851  5.614330  7.762595     0.000357   -0.000122   -0.000526  
      3.887500  5.580352  0.479053     0.000157    0.000287    0.000869  
      4.835174  2.070172  6.204451    -0.000157   -0.000287    0.000869  
      8.248836  5.895434  0.479053     0.000157   -0.000287    0.000869  
      0.473837  1.755090  6.204451    -0.000157    0.000287    0.000869  
      2.199211  7.041830  0.443829    -0.000350    0.000254    0.000237  
      6.523463  0.608693  6.169228     0.000350   -0.000254    0.000237  
      6.560548  4.433955  0.443829    -0.000350   -0.000254    0.000237  
      2.162126  3.216569  6.169228     0.000350    0.000254    0.000237  
      4.959438  4.934854  3.060318     0.000833    0.002561   -0.002480  
      3.763236  2.715669  8.785716    -0.000833   -0.002561   -0.002480  
      0.598101  6.540931  3.060318     0.000833   -0.002561   -0.002480  
      8.124573  1.109593  8.785716    -0.000833    0.002561   -0.002480  
      4.399996  4.877379  5.220957    -0.000427    0.001708    0.001969  
      4.322678  2.773144 10.946356     0.000427   -0.001708    0.001969  
      0.038659  6.598406  5.220957    -0.000427   -0.001708    0.001969  
      8.684015  1.052118 10.946356     0.000427    0.001708    0.001969  
      2.372443  2.124064  1.739431    -0.003600    0.005875    0.003941  
      6.350230  5.526460  7.464830     0.003600   -0.005875    0.003941  
      6.733780  1.701198  1.739431    -0.003600   -0.005875    0.003941  
      1.988894  5.949326  7.464830     0.003600    0.005875    0.003941  
      2.811679  6.048306  0.951557    -0.001284   -0.001247    0.002679  
      5.910995  1.602218  6.676955     0.001284    0.001247    0.002679  
      7.173016  5.427480  0.951557    -0.001284    0.001247    0.002679  
      1.549658  2.223044  6.676955     0.001284   -0.001247    0.002679  
      4.707181  4.302981  4.136493     0.006098   -0.140827   -0.001940  
      4.015493  3.347543  9.861892    -0.006098    0.140827   -0.001940  
      0.345844  7.172805  4.136493     0.006098    0.140827   -0.001940  
      8.376830  0.477719  9.861892    -0.006098   -0.140827   -0.001940  
      2.988324  1.397349  1.170667     0.015123   -0.018235   -0.013819  
      5.734350  6.253175  6.896065    -0.015123    0.018235   -0.013819  
      7.349660  2.427913  1.170667     0.015123    0.018235   -0.013819  
      1.373013  5.222611  6.896065    -0.015123   -0.018235   -0.013819  
      2.377273  5.572050  1.853153     0.004401    0.003959   -0.008963  
      6.345400  2.078474  7.578551    -0.004401   -0.003959   -0.008963  
      6.738610  5.903736  1.853153     0.004401   -0.003959   -0.008963  
      1.984064  1.746788  7.578551    -0.004401    0.003959   -0.008963  
      4.762692  3.195889  4.114365    -0.023581    0.476178    0.009319  
      3.959981  4.454636  9.839763     0.023581   -0.476178    0.009319  
      0.401355  0.629373  4.114365    -0.023581   -0.476178    0.009319  
      8.321318  7.021150  9.839763     0.023581    0.476178    0.009319  
      0.716092  4.851590  3.463003    -0.003025   -0.036768    0.014834  
      8.006581  2.798934  9.188402     0.003025    0.036768    0.014834  
      5.077429  6.624195  3.463003    -0.003025    0.036768    0.014834  
      3.645245  1.026328  9.188402     0.003025   -0.036768    0.014834  
      0.741173  3.152472  3.130741    -0.000388    0.005586    0.004954  
      7.981501  4.498052  8.856139     0.000388   -0.005586    0.004954  
      5.102510  0.672790  3.130741    -0.000388   -0.005586    0.004954  
      3.620164  6.977734  8.856139     0.000388    0.005586    0.004954  
      1.385738  3.727029  4.604545     0.000698   -0.000029   -0.000650  
      7.336936  3.923495 10.329944    -0.000698    0.000029   -0.000650  
      5.747075  0.098233  4.604545     0.000698    0.000029   -0.000650  
      2.975599  7.552291 10.329944    -0.000698   -0.000029   -0.000650  
      7.950181  4.680417  4.997469    -0.001635    0.003227    0.003540  
      0.772493  2.970107 10.722868     0.001635   -0.003227    0.003540  
      3.588844  6.795369  4.997469    -0.001635   -0.003227    0.003540  
      5.133830  0.855155 10.722868     0.001635    0.003227    0.003540  
      8.132399  3.031491  5.173692    -0.001342   -0.001015    0.001538  
      0.590274  4.619033 10.899090     0.001342    0.001015    0.001538  
      3.771062  0.793771  5.173692    -0.001342    0.001015    0.001538  
      4.951611  6.856753 10.899090     0.001342   -0.001015    0.001538  
      0.630904  3.881737  3.882366     0.001284    0.008446   -0.005592  
      8.091770  3.768787  9.607764    -0.001284   -0.008446   -0.005592  
      4.992241  7.594049  3.882366     0.001284   -0.008446   -0.005592  
      3.730432  0.056475  9.607764    -0.001284    0.008446   -0.005592  
      8.045811  3.792551  4.477018     0.000259   -0.000773   -0.001218  
      0.676863  3.857973 10.202416    -0.000259    0.000773   -0.001218  
      3.684474  0.032711  4.477018     0.000259    0.000773   -0.001218  
      5.038200  7.617813 10.202416    -0.000259   -0.000773   -0.001218  
      4.723729  3.820327  1.265207    -0.000116   -0.000098    0.000102  
      3.998945  3.830197  6.990605     0.000116    0.000098    0.000102  
      0.362392  0.004935  1.265207    -0.000116    0.000098    0.000102  
      8.360281  7.645589  6.990605     0.000116   -0.000098    0.000102  

  21 f  =   89.064852 THz   559.610970 2PiTHz 2970.883589 cm-1   368.342753 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.001114    0.003944    0.001477  
      5.851736  4.410083  7.778322     0.001114    0.003944   -0.001477  
      7.232275  0.584821  2.052923    -0.001114    0.003944   -0.001477  
      1.490399  7.065702  7.778322    -0.001114    0.003944    0.001477  
      1.178486  1.789068  2.037196    -0.000650   -0.000839   -0.000427  
      7.544188  5.861456  7.762595    -0.000650   -0.000839    0.000427  
      5.539823  2.036194  2.037196     0.000650   -0.000839    0.000427  
      3.182851  5.614330  7.762595     0.000650   -0.000839   -0.000427  
      3.887500  5.580352  0.479053     0.001911   -0.000665   -0.000797  
      4.835174  2.070172  6.204451     0.001911   -0.000665    0.000797  
      8.248836  5.895434  0.479053    -0.001911   -0.000665    0.000797  
      0.473837  1.755090  6.204451    -0.001911   -0.000665   -0.000797  
      2.199211  7.041830  0.443829     0.000936   -0.002816    0.000583  
      6.523463  0.608693  6.169228     0.000936   -0.002816   -0.000583  
      6.560548  4.433955  0.443829    -0.000936   -0.002816   -0.000583  
      2.162126  3.216569  6.169228    -0.000936   -0.002816    0.000583  
      4.959438  4.934854  3.060318     0.000250   -0.000435   -0.000850  
      3.763236  2.715669  8.785716     0.000250   -0.000435    0.000850  
      0.598101  6.540931  3.060318    -0.000250   -0.000435    0.000850  
      8.124573  1.109593  8.785716    -0.000250   -0.000435   -0.000850  
      4.399996  4.877379  5.220957     0.000871    0.000034    0.000020  
      4.322678  2.773144 10.946356     0.000871    0.000034   -0.000020  
      0.038659  6.598406  5.220957    -0.000871    0.000034   -0.000020  
      8.684015  1.052118 10.946356    -0.000871    0.000034    0.000020  
      2.372443  2.124064  1.739431     0.066303   -0.083970   -0.063634  
      6.350230  5.526460  7.464830     0.066303   -0.083970    0.063634  
      6.733780  1.701198  1.739431    -0.066303   -0.083970    0.063634  
      1.988894  5.949326  7.464830    -0.066303   -0.083970   -0.063634  
      2.811679  6.048306  0.951557    -0.001604    0.004975   -0.004550  
      5.910995  1.602218  6.676955    -0.001604    0.004975    0.004550  
      7.173016  5.427480  0.951557     0.001604    0.004975    0.004550  
      1.549658  2.223044  6.676955     0.001604    0.004975   -0.004550  
      4.707181  4.302981  4.136493     0.000232   -0.012960    0.000997  
      4.015493  3.347543  9.861892     0.000232   -0.012960   -0.000997  
      0.345844  7.172805  4.136493    -0.000232   -0.012960   -0.000997  
      8.376830  0.477719  9.861892    -0.000232   -0.012960    0.000997  
      2.988324  1.397349  1.170667    -0.238489    0.280533    0.219772  
      5.734350  6.253175  6.896065    -0.238489    0.280533   -0.219772  
      7.349660  2.427913  1.170667     0.238489    0.280533   -0.219772  
      1.373013  5.222611  6.896065     0.238489    0.280533    0.219772  
      2.377273  5.572050  1.853153    -0.006684   -0.009012    0.016403  
      6.345400  2.078474  7.578551    -0.006684   -0.009012   -0.016403  
      6.738610  5.903736  1.853153     0.006684   -0.009012   -0.016403  
      1.984064  1.746788  7.578551     0.006684   -0.009012    0.016403  
      4.762692  3.195889  4.114365    -0.002485    0.043755    0.000628  
      3.959981  4.454636  9.839763    -0.002485    0.043755   -0.000628  
      0.401355  0.629373  4.114365     0.002485    0.043755   -0.000628  
      8.321318  7.021150  9.839763     0.002485    0.043755    0.000628  
      0.716092  4.851590  3.463003     0.005484    0.041842   -0.017727  
      8.006581  2.798934  9.188402     0.005484    0.041842    0.017727  
      5.077429  6.624195  3.463003    -0.005484    0.041842    0.017727  
      3.645245  1.026328  9.188402    -0.005484    0.041842   -0.017727  
      0.741173  3.152472  3.130741     0.010190   -0.105131   -0.110989  
      7.981501  4.498052  8.856139     0.010190   -0.105131    0.110989  
      5.102510  0.672790  3.130741    -0.010190   -0.105131    0.110989  
      3.620164  6.977734  8.856139    -0.010190   -0.105131   -0.110989  
      1.385738  3.727029  4.604545     0.104145   -0.016748    0.097172  
      7.336936  3.923495 10.329944     0.104145   -0.016748   -0.097172  
      5.747075  0.098233  4.604545    -0.104145   -0.016748   -0.097172  
      2.975599  7.552291 10.329944    -0.104145   -0.016748    0.097172  
      7.950181  4.680417  4.997469     0.004419   -0.003539   -0.005917  
      0.772493  2.970107 10.722868     0.004419   -0.003539    0.005917  
      3.588844  6.795369  4.997469    -0.004419   -0.003539    0.005917  
      5.133830  0.855155 10.722868    -0.004419   -0.003539   -0.005917  
      8.132399  3.031491  5.173692     0.000977    0.007463   -0.007950  
      0.590274  4.619033 10.899090     0.000977    0.007463    0.007950  
      3.771062  0.793771  5.173692    -0.000977    0.007463    0.007950  
      4.951611  6.856753 10.899090    -0.000977    0.007463   -0.007950  
      0.630904  3.881737  3.882366    -0.032043    0.024599    0.009466  
      8.091770  3.768787  9.607764    -0.032043    0.024599   -0.009466  
      4.992241  7.594049  3.882366     0.032043    0.024599   -0.009466  
      3.730432  0.056475  9.607764     0.032043    0.024599    0.009466  
      8.045811  3.792551  4.477018    -0.000580   -0.002158    0.002549  
      0.676863  3.857973 10.202416    -0.000580   -0.002158   -0.002549  
      3.684474  0.032711  4.477018     0.000580   -0.002158   -0.002549  
      5.038200  7.617813 10.202416     0.000580   -0.002158    0.002549  
      4.723729  3.820327  1.265207    -0.000537   -0.000198   -0.000024  
      3.998945  3.830197  6.990605    -0.000537   -0.000198    0.000024  
      0.362392  0.004935  1.265207     0.000537   -0.000198    0.000024  
      8.360281  7.645589  6.990605     0.000537   -0.000198   -0.000024  

  22 f  =   89.056034 THz   559.555566 2PiTHz 2970.589457 cm-1   368.306285 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.001333    0.004065    0.001530  
      5.851736  4.410083  7.778322     0.001333    0.004065   -0.001530  
      7.232275  0.584821  2.052923     0.001333   -0.004065    0.001530  
      1.490399  7.065702  7.778322     0.001333   -0.004065   -0.001530  
      1.178486  1.789068  2.037196    -0.000601   -0.001113    0.000023  
      7.544188  5.861456  7.762595    -0.000601   -0.001113   -0.000023  
      5.539823  2.036194  2.037196    -0.000601    0.001113    0.000023  
      3.182851  5.614330  7.762595    -0.000601    0.001113   -0.000023  
      3.887500  5.580352  0.479053    -0.000533    0.000141    0.000670  
      4.835174  2.070172  6.204451    -0.000533    0.000141   -0.000670  
      8.248836  5.895434  0.479053    -0.000533   -0.000141    0.000670  
      0.473837  1.755090  6.204451    -0.000533   -0.000141   -0.000670  
      2.199211  7.041830  0.443829    -0.000533   -0.000987   -0.000332  
      6.523463  0.608693  6.169228    -0.000533   -0.000987    0.000332  
      6.560548  4.433955  0.443829    -0.000533    0.000987   -0.000332  
      2.162126  3.216569  6.169228    -0.000533    0.000987    0.000332  
      4.959438  4.934854  3.060318    -0.000136    0.000056    0.000704  
      3.763236  2.715669  8.785716    -0.000136    0.000056   -0.000704  
      0.598101  6.540931  3.060318    -0.000136   -0.000056    0.000704  
      8.124573  1.109593  8.785716    -0.000136   -0.000056   -0.000704  
      4.399996  4.877379  5.220957     0.000382    0.000907    0.000702  
      4.322678  2.773144 10.946356     0.000382    0.000907   -0.000702  
      0.038659  6.598406  5.220957     0.000382   -0.000907    0.000702  
      8.684015  1.052118 10.946356     0.000382   -0.000907   -0.000702  
      2.372443  2.124064  1.739431     0.072578   -0.090650   -0.069087  
      6.350230  5.526460  7.464830     0.072578   -0.090650    0.069087  
      6.733780  1.701198  1.739431     0.072578    0.090650   -0.069087  
      1.988894  5.949326  7.464830     0.072578    0.090650    0.069087  
      2.811679  6.048306  0.951557     0.001794   -0.000114   -0.002408  
      5.910995  1.602218  6.676955     0.001794   -0.000114    0.002408  
      7.173016  5.427480  0.951557     0.001794    0.000114   -0.002408  
      1.549658  2.223044  6.676955     0.001794    0.000114    0.002408  
      4.707181  4.302981  4.136493    -0.000089    0.010356   -0.001028  
      4.015493  3.347543  9.861892    -0.000089    0.010356    0.001028  
      0.345844  7.172805  4.136493    -0.000089   -0.010356   -0.001028  
      8.376830  0.477719  9.861892    -0.000089   -0.010356    0.001028  
      2.988324  1.397349  1.170667    -0.257535    0.304252    0.237445  
      5.734350  6.253175  6.896065    -0.257535    0.304252   -0.237445  
      7.349660  2.427913  1.170667    -0.257535   -0.304252    0.237445  
      1.373013  5.222611  6.896065    -0.257535   -0.304252   -0.237445  
      2.377273  5.572050  1.853153    -0.002841   -0.002255    0.005468  
      6.345400  2.078474  7.578551    -0.002841   -0.002255   -0.005468  
      6.738610  5.903736  1.853153    -0.002841    0.002255    0.005468  
      1.984064  1.746788  7.578551    -0.002841    0.002255   -0.005468  
      4.762692  3.195889  4.114365     0.001636   -0.036070   -0.000752  
      3.959981  4.454636  9.839763     0.001636   -0.036070    0.000752  
      0.401355  0.629373  4.114365     0.001636    0.036070   -0.000752  
      8.321318  7.021150  9.839763     0.001636    0.036070    0.000752  
      0.716092  4.851590  3.463003     0.001855    0.014164   -0.006102  
      8.006581  2.798934  9.188402     0.001855    0.014164    0.006102  
      5.077429  6.624195  3.463003     0.001855   -0.014164   -0.006102  
      3.645245  1.026328  9.188402     0.001855   -0.014164    0.006102  
      0.741173  3.152472  3.130741     0.003990   -0.065826   -0.069926  
      7.981501  4.498052  8.856139     0.003990   -0.065826    0.069926  
      5.102510  0.672790  3.130741     0.003990    0.065826   -0.069926  
      3.620164  6.977734  8.856139     0.003990    0.065826    0.069926  
      1.385738  3.727029  4.604545     0.049879   -0.008010    0.047589  
      7.336936  3.923495 10.329944     0.049879   -0.008010   -0.047589  
      5.747075  0.098233  4.604545     0.049879    0.008010    0.047589  
      2.975599  7.552291 10.329944     0.049879    0.008010   -0.047589  
      7.950181  4.680417  4.997469     0.002846    0.001001   -0.001206  
      0.772493  2.970107 10.722868     0.002846    0.001001    0.001206  
      3.588844  6.795369  4.997469     0.002846   -0.001001   -0.001206  
      5.133830  0.855155 10.722868     0.002846   -0.001001    0.001206  
      8.132399  3.031491  5.173692     0.000303    0.003201   -0.003567  
      0.590274  4.619033 10.899090     0.000303    0.003201    0.003567  
      3.771062  0.793771  5.173692     0.000303   -0.003201   -0.003567  
      4.951611  6.856753 10.899090     0.000303   -0.003201    0.003567  
      0.630904  3.881737  3.882366    -0.015843    0.017911    0.008400  
      8.091770  3.768787  9.607764    -0.015843    0.017911   -0.008400  
      4.992241  7.594049  3.882366    -0.015843   -0.017911    0.008400  
      3.730432  0.056475  9.607764    -0.015843   -0.017911   -0.008400  
      8.045811  3.792551  4.477018    -0.000088   -0.001898    0.000640  
      0.676863  3.857973 10.202416    -0.000088   -0.001898   -0.000640  
      3.684474  0.032711  4.477018    -0.000088    0.001898    0.000640  
      5.038200  7.617813 10.202416    -0.000088    0.001898   -0.000640  
      4.723729  3.820327  1.265207     0.000268   -0.000390   -0.000530  
      3.998945  3.830197  6.990605     0.000268   -0.000390    0.000530  
      0.362392  0.004935  1.265207     0.000268    0.000390   -0.000530  
      8.360281  7.645589  6.990605     0.000268    0.000390    0.000530  

  23 f  =   89.038196 THz   559.443487 2PiTHz 2969.994451 cm-1   368.232513 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.001121   -0.004158   -0.001320  
      5.851736  4.410083  7.778322     0.001121    0.004158   -0.001320  
      7.232275  0.584821  2.052923     0.001121   -0.004158    0.001320  
      1.490399  7.065702  7.778322    -0.001121    0.004158    0.001320  
      1.178486  1.789068  2.037196     0.000363    0.001203    0.000800  
      7.544188  5.861456  7.762595    -0.000363   -0.001203    0.000800  
      5.539823  2.036194  2.037196    -0.000363    0.001203   -0.000800  
      3.182851  5.614330  7.762595     0.000363   -0.001203   -0.000800  
      3.887500  5.580352  0.479053     0.001552   -0.000483   -0.001044  
      4.835174  2.070172  6.204451    -0.001552    0.000483   -0.001044  
      8.248836  5.895434  0.479053    -0.001552   -0.000483    0.001044  
      0.473837  1.755090  6.204451     0.001552    0.000483    0.001044  
      2.199211  7.041830  0.443829     0.000950    0.000443    0.000711  
      6.523463  0.608693  6.169228    -0.000950   -0.000443    0.000711  
      6.560548  4.433955  0.443829    -0.000950    0.000443   -0.000711  
      2.162126  3.216569  6.169228     0.000950   -0.000443   -0.000711  
      4.959438  4.934854  3.060318    -0.000177    0.000227    0.001128  
      3.763236  2.715669  8.785716     0.000177   -0.000227    0.001128  
      0.598101  6.540931  3.060318     0.000177    0.000227   -0.001128  
      8.124573  1.109593  8.785716    -0.000177   -0.000227   -0.001128  
      4.399996  4.877379  5.220957     0.000467    0.000642    0.000429  
      4.322678  2.773144 10.946356    -0.000467   -0.000642    0.000429  
      0.038659  6.598406  5.220957    -0.000467    0.000642   -0.000429  
      8.684015  1.052118 10.946356     0.000467   -0.000642   -0.000429  
      2.372443  2.124064  1.739431    -0.063214    0.081424    0.061116  
      6.350230  5.526460  7.464830     0.063214   -0.081424    0.061116  
      6.733780  1.701198  1.739431     0.063214    0.081424   -0.061116  
      1.988894  5.949326  7.464830    -0.063214   -0.081424   -0.061116  
      2.811679  6.048306  0.951557    -0.007063   -0.002900    0.010004  
      5.910995  1.602218  6.676955     0.007063    0.002900    0.010004  
      7.173016  5.427480  0.951557     0.007063   -0.002900   -0.010004  
      1.549658  2.223044  6.676955    -0.007063    0.002900   -0.010004  
      4.707181  4.302981  4.136493    -0.000716    0.026912   -0.001054  
      4.015493  3.347543  9.861892     0.000716   -0.026912   -0.001054  
      0.345844  7.172805  4.136493     0.000716    0.026912    0.001054  
      8.376830  0.477719  9.861892    -0.000716   -0.026912    0.001054  
      2.988324  1.397349  1.170667     0.228663   -0.270792   -0.211450  
      5.734350  6.253175  6.896065    -0.228663    0.270792   -0.211450  
      7.349660  2.427913  1.170667    -0.228663   -0.270792    0.211450  
      1.373013  5.222611  6.896065     0.228663    0.270792    0.211450  
      2.377273  5.572050  1.853153     0.016234    0.015978   -0.032507  
      6.345400  2.078474  7.578551    -0.016234   -0.015978   -0.032507  
      6.738610  5.903736  1.853153    -0.016234    0.015978    0.032507  
      1.984064  1.746788  7.578551     0.016234   -0.015978    0.032507  
      4.762692  3.195889  4.114365     0.004303   -0.091354   -0.001921  
      3.959981  4.454636  9.839763    -0.004303    0.091354   -0.001921  
      0.401355  0.629373  4.114365    -0.004303   -0.091354    0.001921  
      8.321318  7.021150  9.839763     0.004303    0.091354    0.001921  
      0.716092  4.851590  3.463003    -0.005087   -0.042194    0.017668  
      8.006581  2.798934  9.188402     0.005087    0.042194    0.017668  
      5.077429  6.624195  3.463003     0.005087   -0.042194   -0.017668  
      3.645245  1.026328  9.188402    -0.005087    0.042194   -0.017668  
      0.741173  3.152472  3.130741    -0.012570    0.127911    0.134830  
      7.981501  4.498052  8.856139     0.012570   -0.127911    0.134830  
      5.102510  0.672790  3.130741     0.012570    0.127911   -0.134830  
      3.620164  6.977734  8.856139    -0.012570   -0.127911   -0.134830  
      1.385738  3.727029  4.604545    -0.089792    0.014464   -0.084072  
      7.336936  3.923495 10.329944     0.089792   -0.014464   -0.084072  
      5.747075  0.098233  4.604545     0.089792    0.014464    0.084072  
      2.975599  7.552291 10.329944    -0.089792   -0.014464    0.084072  
      7.950181  4.680417  4.997469    -0.003703    0.002997    0.005878  
      0.772493  2.970107 10.722868     0.003703   -0.002997    0.005878  
      3.588844  6.795369  4.997469     0.003703    0.002997   -0.005878  
      5.133830  0.855155 10.722868    -0.003703   -0.002997   -0.005878  
      8.132399  3.031491  5.173692    -0.001105   -0.005585    0.006430  
      0.590274  4.619033 10.899090     0.001105    0.005585    0.006430  
      3.771062  0.793771  5.173692     0.001105   -0.005585   -0.006430  
      4.951611  6.856753 10.899090    -0.001105    0.005585   -0.006430  
      0.630904  3.881737  3.882366     0.028919   -0.030316   -0.020136  
      8.091770  3.768787  9.607764    -0.028919    0.030316   -0.020136  
      4.992241  7.594049  3.882366    -0.028919   -0.030316    0.020136  
      3.730432  0.056475  9.607764     0.028919    0.030316    0.020136  
      8.045811  3.792551  4.477018     0.000634    0.001788   -0.001739  
      0.676863  3.857973 10.202416    -0.000634   -0.001788   -0.001739  
      3.684474  0.032711  4.477018    -0.000634    0.001788    0.001739  
      5.038200  7.617813 10.202416     0.000634   -0.001788    0.001739  
      4.723729  3.820327  1.265207     0.000132   -0.000145    0.000244  
      3.998945  3.830197  6.990605    -0.000132    0.000145    0.000244  
      0.362392  0.004935  1.265207    -0.000132   -0.000145   -0.000244  
      8.360281  7.645589  6.990605     0.000132    0.000145   -0.000244  

  24 f  =   89.029341 THz   559.387845 2PiTHz 2969.699057 cm-1   368.195889 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.001527    0.004676    0.001550  
      5.851736  4.410083  7.778322    -0.001527   -0.004676    0.001550  
      7.232275  0.584821  2.052923     0.001527   -0.004676    0.001550  
      1.490399  7.065702  7.778322    -0.001527    0.004676    0.001550  
      1.178486  1.789068  2.037196     0.000258   -0.001554   -0.000729  
      7.544188  5.861456  7.762595    -0.000258    0.001554   -0.000729  
      5.539823  2.036194  2.037196     0.000258    0.001554   -0.000729  
      3.182851  5.614330  7.762595    -0.000258   -0.001554   -0.000729  
      3.887500  5.580352  0.479053     0.000532   -0.000012   -0.000130  
      4.835174  2.070172  6.204451    -0.000532    0.000012   -0.000130  
      8.248836  5.895434  0.479053     0.000532    0.000012   -0.000130  
      0.473837  1.755090  6.204451    -0.000532   -0.000012   -0.000130  
      2.199211  7.041830  0.443829     0.000172   -0.001548   -0.000476  
      6.523463  0.608693  6.169228    -0.000172    0.001548   -0.000476  
      6.560548  4.433955  0.443829     0.000172    0.001548   -0.000476  
      2.162126  3.216569  6.169228    -0.000172   -0.001548   -0.000476  
      4.959438  4.934854  3.060318     0.000150    0.000907   -0.000661  
      3.763236  2.715669  8.785716    -0.000150   -0.000907   -0.000661  
      0.598101  6.540931  3.060318     0.000150   -0.000907   -0.000661  
      8.124573  1.109593  8.785716    -0.000150    0.000907   -0.000661  
      4.399996  4.877379  5.220957    -0.000382   -0.000403   -0.000749  
      4.322678  2.773144 10.946356     0.000382    0.000403   -0.000749  
      0.038659  6.598406  5.220957    -0.000382    0.000403   -0.000749  
      8.684015  1.052118 10.946356     0.000382   -0.000403   -0.000749  
      2.372443  2.124064  1.739431     0.068889   -0.089182   -0.066971  
      6.350230  5.526460  7.464830    -0.068889    0.089182   -0.066971  
      6.733780  1.701198  1.739431     0.068889    0.089182   -0.066971  
      1.988894  5.949326  7.464830    -0.068889   -0.089182   -0.066971  
      2.811679  6.048306  0.951557    -0.000287    0.001126   -0.001671  
      5.910995  1.602218  6.676955     0.000287   -0.001126   -0.001671  
      7.173016  5.427480  0.951557    -0.000287   -0.001126   -0.001671  
      1.549658  2.223044  6.676955     0.000287    0.001126   -0.001671  
      4.707181  4.302981  4.136493     0.000026   -0.008780    0.001090  
      4.015493  3.347543  9.861892    -0.000026    0.008780    0.001090  
      0.345844  7.172805  4.136493     0.000026    0.008780    0.001090  
      8.376830  0.477719  9.861892    -0.000026   -0.008780    0.001090  
      2.988324  1.397349  1.170667    -0.249470    0.295406    0.230590  
      5.734350  6.253175  6.896065     0.249470   -0.295406    0.230590  
      7.349660  2.427913  1.170667    -0.249470   -0.295406    0.230590  
      1.373013  5.222611  6.896065     0.249470    0.295406    0.230590  
      2.377273  5.572050  1.853153    -0.002175   -0.002694    0.005401  
      6.345400  2.078474  7.578551     0.002175    0.002694    0.005401  
      6.738610  5.903736  1.853153    -0.002175    0.002694    0.005401  
      1.984064  1.746788  7.578551     0.002175   -0.002694    0.005401  
      4.762692  3.195889  4.114365    -0.001153    0.029431    0.000209  
      3.959981  4.454636  9.839763     0.001153   -0.029431    0.000209  
      0.401355  0.629373  4.114365    -0.001153   -0.029431    0.000209  
      8.321318  7.021150  9.839763     0.001153    0.029431    0.000209  
      0.716092  4.851590  3.463003     0.002244    0.015552   -0.005786  
      8.006581  2.798934  9.188402    -0.002244   -0.015552   -0.005786  
      5.077429  6.624195  3.463003     0.002244   -0.015552   -0.005786  
      3.645245  1.026328  9.188402    -0.002244    0.015552   -0.005786  
      0.741173  3.152472  3.130741     0.008220   -0.110630   -0.116941  
      7.981501  4.498052  8.856139    -0.008220    0.110630   -0.116941  
      5.102510  0.672790  3.130741     0.008220    0.110630   -0.116941  
      3.620164  6.977734  8.856139    -0.008220   -0.110630   -0.116941  
      1.385738  3.727029  4.604545     0.023336   -0.002079    0.022333  
      7.336936  3.923495 10.329944    -0.023336    0.002079    0.022333  
      5.747075  0.098233  4.604545     0.023336    0.002079    0.022333  
      2.975599  7.552291 10.329944    -0.023336   -0.002079    0.022333  
      7.950181  4.680417  4.997469     0.003367   -0.001434   -0.003068  
      0.772493  2.970107 10.722868    -0.003367    0.001434   -0.003068  
      3.588844  6.795369  4.997469     0.003367    0.001434   -0.003068  
      5.133830  0.855155 10.722868    -0.003367   -0.001434   -0.003068  
      8.132399  3.031491  5.173692     0.000425    0.002595   -0.002988  
      0.590274  4.619033 10.899090    -0.000425   -0.002595   -0.002988  
      3.771062  0.793771  5.173692     0.000425   -0.002595   -0.002988  
      4.951611  6.856753 10.899090    -0.000425    0.002595   -0.002988  
      0.630904  3.881737  3.882366    -0.009944    0.028930    0.028847  
      8.091770  3.768787  9.607764     0.009944   -0.028930    0.028847  
      4.992241  7.594049  3.882366    -0.009944   -0.028930    0.028847  
      3.730432  0.056475  9.607764     0.009944    0.028930    0.028847  
      8.045811  3.792551  4.477018    -0.000335   -0.001162    0.000606  
      0.676863  3.857973 10.202416     0.000335    0.001162    0.000606  
      3.684474  0.032711  4.477018    -0.000335    0.001162    0.000606  
      5.038200  7.617813 10.202416     0.000335   -0.001162    0.000606  
      4.723729  3.820327  1.265207     0.000350   -0.000536   -0.000119  
      3.998945  3.830197  6.990605    -0.000350    0.000536   -0.000119  
      0.362392  0.004935  1.265207     0.000350    0.000536   -0.000119  
      8.360281  7.645589  6.990605    -0.000350   -0.000536   -0.000119  

  25 f  =   88.774775 THz   557.788360 2PiTHz 2961.207651 cm-1   367.143089 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.000811    0.001353    0.000246  
      5.851736  4.410083  7.778322     0.000811    0.001353   -0.000246  
      7.232275  0.584821  2.052923     0.000811   -0.001353    0.000246  
      1.490399  7.065702  7.778322     0.000811   -0.001353   -0.000246  
      1.178486  1.789068  2.037196     0.001109   -0.000922   -0.001201  
      7.544188  5.861456  7.762595     0.001109   -0.000922    0.001201  
      5.539823  2.036194  2.037196     0.001109    0.000922   -0.001201  
      3.182851  5.614330  7.762595     0.001109    0.000922    0.001201  
      3.887500  5.580352  0.479053     0.005021   -0.002499   -0.002675  
      4.835174  2.070172  6.204451     0.005021   -0.002499    0.002675  
      8.248836  5.895434  0.479053     0.005021    0.002499   -0.002675  
      0.473837  1.755090  6.204451     0.005021    0.002499    0.002675  
      2.199211  7.041830  0.443829     0.001642   -0.004705    0.003978  
      6.523463  0.608693  6.169228     0.001642   -0.004705   -0.003978  
      6.560548  4.433955  0.443829     0.001642    0.004705    0.003978  
      2.162126  3.216569  6.169228     0.001642    0.004705   -0.003978  
      4.959438  4.934854  3.060318    -0.000594   -0.002178    0.001927  
      3.763236  2.715669  8.785716    -0.000594   -0.002178   -0.001927  
      0.598101  6.540931  3.060318    -0.000594    0.002178    0.001927  
      8.124573  1.109593  8.785716    -0.000594    0.002178   -0.001927  
      4.399996  4.877379  5.220957    -0.000739    0.000464    0.002612  
      4.322678  2.773144 10.946356    -0.000739    0.000464   -0.002612  
      0.038659  6.598406  5.220957    -0.000739   -0.000464    0.002612  
      8.684015  1.052118 10.946356    -0.000739   -0.000464   -0.002612  
      2.372443  2.124064  1.739431     0.007350   -0.013304   -0.008759  
      6.350230  5.526460  7.464830     0.007350   -0.013304    0.008759  
      6.733780  1.701198  1.739431     0.007350    0.013304   -0.008759  
      1.988894  5.949326  7.464830     0.007350    0.013304    0.008759  
      2.811679  6.048306  0.951557    -0.019773   -0.001840    0.020256  
      5.910995  1.602218  6.676955    -0.019773   -0.001840   -0.020256  
      7.173016  5.427480  0.951557    -0.019773    0.001840    0.020256  
      1.549658  2.223044  6.676955    -0.019773    0.001840   -0.020256  
      4.707181  4.302981  4.136493     0.001525   -0.008712   -0.004515  
      4.015493  3.347543  9.861892     0.001525   -0.008712    0.004515  
      0.345844  7.172805  4.136493     0.001525    0.008712   -0.004515  
      8.376830  0.477719  9.861892     0.001525    0.008712    0.004515  
      2.988324  1.397349  1.170667    -0.030977    0.035841    0.028556  
      5.734350  6.253175  6.896065    -0.030977    0.035841   -0.028556  
      7.349660  2.427913  1.170667    -0.030977   -0.035841    0.028556  
      1.373013  5.222611  6.896065    -0.030977   -0.035841   -0.028556  
      2.377273  5.572050  1.853153     0.033793    0.030530   -0.063012  
      6.345400  2.078474  7.578551     0.033793    0.030530    0.063012  
      6.738610  5.903736  1.853153     0.033793   -0.030530   -0.063012  
      1.984064  1.746788  7.578551     0.033793   -0.030530    0.063012  
      4.762692  3.195889  4.114365    -0.001574    0.030242    0.000156  
      3.959981  4.454636  9.839763    -0.001574    0.030242   -0.000156  
      0.401355  0.629373  4.114365    -0.001574   -0.030242    0.000156  
      8.321318  7.021150  9.839763    -0.001574   -0.030242   -0.000156  
      0.716092  4.851590  3.463003    -0.001681   -0.004788    0.002219  
      8.006581  2.798934  9.188402    -0.001681   -0.004788   -0.002219  
      5.077429  6.624195  3.463003    -0.001681    0.004788    0.002219  
      3.645245  1.026328  9.188402    -0.001681    0.004788   -0.002219  
      0.741173  3.152472  3.130741     0.004097   -0.049891   -0.048415  
      7.981501  4.498052  8.856139     0.004097   -0.049891    0.048415  
      5.102510  0.672790  3.130741     0.004097    0.049891   -0.048415  
      3.620164  6.977734  8.856139     0.004097    0.049891    0.048415  
      1.385738  3.727029  4.604545    -0.337714    0.058015   -0.312528  
      7.336936  3.923495 10.329944    -0.337714    0.058015    0.312528  
      5.747075  0.098233  4.604545    -0.337714   -0.058015   -0.312528  
      2.975599  7.552291 10.329944    -0.337714   -0.058015    0.312528  
      7.950181  4.680417  4.997469    -0.001245    0.010727    0.005535  
      0.772493  2.970107 10.722868    -0.001245    0.010727   -0.005535  
      3.588844  6.795369  4.997469    -0.001245   -0.010727    0.005535  
      5.133830  0.855155 10.722868    -0.001245   -0.010727   -0.005535  
      8.132399  3.031491  5.173692     0.000978   -0.011814    0.010140  
      0.590274  4.619033 10.899090     0.000978   -0.011814   -0.010140  
      3.771062  0.793771  5.173692     0.000978    0.011814    0.010140  
      4.951611  6.856753 10.899090     0.000978    0.011814   -0.010140  
      0.630904  3.881737  3.882366     0.088568   -0.002157    0.102059  
      8.091770  3.768787  9.607764     0.088568   -0.002157   -0.102059  
      4.992241  7.594049  3.882366     0.088568    0.002157    0.102059  
      3.730432  0.056475  9.607764     0.088568    0.002157   -0.102059  
      8.045811  3.792551  4.477018     0.001154    0.000068   -0.006049  
      0.676863  3.857973 10.202416     0.001154    0.000068    0.006049  
      3.684474  0.032711  4.477018     0.001154   -0.000068   -0.006049  
      5.038200  7.617813 10.202416     0.001154   -0.000068    0.006049  
      4.723729  3.820327  1.265207     0.001159    0.000401    0.000336  
      3.998945  3.830197  6.990605     0.001159    0.000401   -0.000336  
      0.362392  0.004935  1.265207     0.001159   -0.000401    0.000336  
      8.360281  7.645589  6.990605     0.001159   -0.000401   -0.000336  

  26 f  =   88.731638 THz   557.517322 2PiTHz 2959.768753 cm-1   366.964688 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.001570   -0.001676   -0.000554  
      5.851736  4.410083  7.778322     0.001570    0.001676   -0.000554  
      7.232275  0.584821  2.052923     0.001570   -0.001676    0.000554  
      1.490399  7.065702  7.778322    -0.001570    0.001676    0.000554  
      1.178486  1.789068  2.037196    -0.001096    0.000852    0.001142  
      7.544188  5.861456  7.762595     0.001096   -0.000852    0.001142  
      5.539823  2.036194  2.037196     0.001096    0.000852   -0.001142  
      3.182851  5.614330  7.762595    -0.001096   -0.000852   -0.001142  
      3.887500  5.580352  0.479053    -0.006538    0.003144    0.002426  
      4.835174  2.070172  6.204451     0.006538   -0.003144    0.002426  
      8.248836  5.895434  0.479053     0.006538    0.003144   -0.002426  
      0.473837  1.755090  6.204451    -0.006538   -0.003144   -0.002426  
      2.199211  7.041830  0.443829    -0.002167    0.005639   -0.004438  
      6.523463  0.608693  6.169228     0.002167   -0.005639   -0.004438  
      6.560548  4.433955  0.443829     0.002167    0.005639    0.004438  
      2.162126  3.216569  6.169228    -0.002167   -0.005639    0.004438  
      4.959438  4.934854  3.060318    -0.000585   -0.001195    0.000060  
      3.763236  2.715669  8.785716     0.000585    0.001195    0.000060  
      0.598101  6.540931  3.060318     0.000585   -0.001195   -0.000060  
      8.124573  1.109593  8.785716    -0.000585    0.001195   -0.000060  
      4.399996  4.877379  5.220957     0.000569    0.000084    0.000582  
      4.322678  2.773144 10.946356    -0.000569   -0.000084    0.000582  
      0.038659  6.598406  5.220957    -0.000569    0.000084   -0.000582  
      8.684015  1.052118 10.946356     0.000569   -0.000084   -0.000582  
      2.372443  2.124064  1.739431    -0.017392    0.025545    0.018375  
      6.350230  5.526460  7.464830     0.017392   -0.025545    0.018375  
      6.733780  1.701198  1.739431     0.017392    0.025545   -0.018375  
      1.988894  5.949326  7.464830    -0.017392   -0.025545   -0.018375  
      2.811679  6.048306  0.951557     0.022404    0.002219   -0.022352  
      5.910995  1.602218  6.676955    -0.022404   -0.002219   -0.022352  
      7.173016  5.427480  0.951557    -0.022404    0.002219    0.022352  
      1.549658  2.223044  6.676955     0.022404   -0.002219    0.022352  
      4.707181  4.302981  4.136493     0.000633   -0.013032   -0.000531  
      4.015493  3.347543  9.861892    -0.000633    0.013032   -0.000531  
      0.345844  7.172805  4.136493    -0.000633   -0.013032    0.000531  
      8.376830  0.477719  9.861892     0.000633    0.013032    0.000531  
      2.988324  1.397349  1.170667     0.069858   -0.080060   -0.063209  
      5.734350  6.253175  6.896065    -0.069858    0.080060   -0.063209  
      7.349660  2.427913  1.170667    -0.069858   -0.080060    0.063209  
      1.373013  5.222611  6.896065     0.069858    0.080060    0.063209  
      2.377273  5.572050  1.853153    -0.038912   -0.036088    0.073652  
      6.345400  2.078474  7.578551     0.038912    0.036088    0.073652  
      6.738610  5.903736  1.853153     0.038912   -0.036088   -0.073652  
      1.984064  1.746788  7.578551    -0.038912    0.036088   -0.073652  
      4.762692  3.195889  4.114365    -0.002341    0.045238    0.000666  
      3.959981  4.454636  9.839763     0.002341   -0.045238    0.000666  
      0.401355  0.629373  4.114365     0.002341    0.045238   -0.000666  
      8.321318  7.021150  9.839763    -0.002341   -0.045238   -0.000666  
      0.716092  4.851590  3.463003     0.001650    0.010943   -0.005381  
      8.006581  2.798934  9.188402    -0.001650   -0.010943   -0.005381  
      5.077429  6.624195  3.463003    -0.001650    0.010943    0.005381  
      3.645245  1.026328  9.188402     0.001650   -0.010943    0.005381  
      0.741173  3.152472  3.130741    -0.004048    0.039867    0.037220  
      7.981501  4.498052  8.856139     0.004048   -0.039867    0.037220  
      5.102510  0.672790  3.130741     0.004048    0.039867   -0.037220  
      3.620164  6.977734  8.856139    -0.004048   -0.039867   -0.037220  
      1.385738  3.727029  4.604545     0.327706   -0.056019    0.302459  
      7.336936  3.923495 10.329944    -0.327706    0.056019    0.302459  
      5.747075  0.098233  4.604545    -0.327706   -0.056019   -0.302459  
      2.975599  7.552291 10.329944     0.327706    0.056019   -0.302459  
      7.950181  4.680417  4.997469     0.000647   -0.005893   -0.004174  
      0.772493  2.970107 10.722868    -0.000647    0.005893   -0.004174  
      3.588844  6.795369  4.997469    -0.000647   -0.005893    0.004174  
      5.133830  0.855155 10.722868     0.000647    0.005893    0.004174  
      8.132399  3.031491  5.173692     0.001297    0.005662   -0.004870  
      0.590274  4.619033 10.899090    -0.001297   -0.005662   -0.004870  
      3.771062  0.793771  5.173692    -0.001297    0.005662    0.004870  
      4.951611  6.856753 10.899090     0.001297   -0.005662    0.004870  
      0.630904  3.881737  3.882366    -0.086245    0.002674   -0.095379  
      8.091770  3.768787  9.607764     0.086245   -0.002674   -0.095379  
      4.992241  7.594049  3.882366     0.086245    0.002674    0.095379  
      3.730432  0.056475  9.607764    -0.086245   -0.002674    0.095379  
      8.045811  3.792551  4.477018    -0.001108    0.000493    0.003934  
      0.676863  3.857973 10.202416     0.001108   -0.000493    0.003934  
      3.684474  0.032711  4.477018     0.001108    0.000493   -0.003934  
      5.038200  7.617813 10.202416    -0.001108   -0.000493   -0.003934  
      4.723729  3.820327  1.265207     0.001648    0.000015   -0.000236  
      3.998945  3.830197  6.990605    -0.001648   -0.000015   -0.000236  
      0.362392  0.004935  1.265207    -0.001648    0.000015    0.000236  
      8.360281  7.645589  6.990605     0.001648   -0.000015    0.000236  

  27 f  =   88.688659 THz   557.247280 2PiTHz 2958.335144 cm-1   366.786943 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.000725    0.001127   -0.000359  
      5.851736  4.410083  7.778322    -0.000725   -0.001127   -0.000359  
      7.232275  0.584821  2.052923     0.000725   -0.001127   -0.000359  
      1.490399  7.065702  7.778322    -0.000725    0.001127   -0.000359  
      1.178486  1.789068  2.037196     0.001467   -0.001592   -0.001517  
      7.544188  5.861456  7.762595    -0.001467    0.001592   -0.001517  
      5.539823  2.036194  2.037196     0.001467    0.001592   -0.001517  
      3.182851  5.614330  7.762595    -0.001467   -0.001592   -0.001517  
      3.887500  5.580352  0.479053    -0.004436    0.002392    0.001818  
      4.835174  2.070172  6.204451     0.004436   -0.002392    0.001818  
      8.248836  5.895434  0.479053    -0.004436   -0.002392    0.001818  
      0.473837  1.755090  6.204451     0.004436    0.002392    0.001818  
      2.199211  7.041830  0.443829    -0.001498    0.004412   -0.004685  
      6.523463  0.608693  6.169228     0.001498   -0.004412   -0.004685  
      6.560548  4.433955  0.443829    -0.001498   -0.004412   -0.004685  
      2.162126  3.216569  6.169228     0.001498    0.004412   -0.004685  
      4.959438  4.934854  3.060318     0.000232   -0.000733   -0.000892  
      3.763236  2.715669  8.785716    -0.000232    0.000733   -0.000892  
      0.598101  6.540931  3.060318     0.000232    0.000733   -0.000892  
      8.124573  1.109593  8.785716    -0.000232   -0.000733   -0.000892  
      4.399996  4.877379  5.220957    -0.000315   -0.000421    0.000102  
      4.322678  2.773144 10.946356     0.000315    0.000421    0.000102  
      0.038659  6.598406  5.220957    -0.000315    0.000421    0.000102  
      8.684015  1.052118 10.946356     0.000315   -0.000421    0.000102  
      2.372443  2.124064  1.739431    -0.000664   -0.003255   -0.001198  
      6.350230  5.526460  7.464830     0.000664    0.003255   -0.001198  
      6.733780  1.701198  1.739431    -0.000664    0.003255   -0.001198  
      1.988894  5.949326  7.464830     0.000664   -0.003255   -0.001198  
      2.811679  6.048306  0.951557     0.020540    0.003459   -0.022382  
      5.910995  1.602218  6.676955    -0.020540   -0.003459   -0.022382  
      7.173016  5.427480  0.951557     0.020540   -0.003459   -0.022382  
      1.549658  2.223044  6.676955    -0.020540    0.003459   -0.022382  
      4.707181  4.302981  4.136493     0.000238   -0.001132    0.000118  
      4.015493  3.347543  9.861892    -0.000238    0.001132    0.000118  
      0.345844  7.172805  4.136493     0.000238    0.001132    0.000118  
      8.376830  0.477719  9.861892    -0.000238   -0.001132    0.000118  
      2.988324  1.397349  1.170667    -0.003517    0.008494    0.005712  
      5.734350  6.253175  6.896065     0.003517   -0.008494    0.005712  
      7.349660  2.427913  1.170667    -0.003517   -0.008494    0.005712  
      1.373013  5.222611  6.896065     0.003517    0.008494    0.005712  
      2.377273  5.572050  1.853153    -0.040347   -0.038182    0.076851  
      6.345400  2.078474  7.578551     0.040347    0.038182    0.076851  
      6.738610  5.903736  1.853153    -0.040347    0.038182    0.076851  
      1.984064  1.746788  7.578551     0.040347   -0.038182    0.076851  
      4.762692  3.195889  4.114365     0.000067    0.001736   -0.001013  
      3.959981  4.454636  9.839763    -0.000067   -0.001736   -0.001013  
      0.401355  0.629373  4.114365     0.000067   -0.001736   -0.001013  
      8.321318  7.021150  9.839763    -0.000067    0.001736   -0.001013  
      0.716092  4.851590  3.463003    -0.003789   -0.026859    0.013204  
      8.006581  2.798934  9.188402     0.003789    0.026859    0.013204  
      5.077429  6.624195  3.463003    -0.003789    0.026859    0.013204  
      3.645245  1.026328  9.188402     0.003789   -0.026859    0.013204  
      0.741173  3.152472  3.130741     0.003210   -0.036998   -0.033986  
      7.981501  4.498052  8.856139    -0.003210    0.036998   -0.033986  
      5.102510  0.672790  3.130741     0.003210    0.036998   -0.033986  
      3.620164  6.977734  8.856139    -0.003210   -0.036998   -0.033986  
      1.385738  3.727029  4.604545    -0.340804    0.058482   -0.314937  
      7.336936  3.923495 10.329944     0.340804   -0.058482   -0.314937  
      5.747075  0.098233  4.604545    -0.340804   -0.058482   -0.314937  
      2.975599  7.552291 10.329944     0.340804    0.058482   -0.314937  
      7.950181  4.680417  4.997469    -0.001461    0.007725    0.005270  
      0.772493  2.970107 10.722868     0.001461   -0.007725    0.005270  
      3.588844  6.795369  4.997469    -0.001461   -0.007725    0.005270  
      5.133830  0.855155 10.722868     0.001461    0.007725    0.005270  
      8.132399  3.031491  5.173692     0.000144   -0.009388    0.008569  
      0.590274  4.619033 10.899090    -0.000144    0.009388    0.008569  
      3.771062  0.793771  5.173692     0.000144    0.009388    0.008569  
      4.951611  6.856753 10.899090    -0.000144   -0.009388    0.008569  
      0.630904  3.881737  3.882366     0.090325   -0.000042    0.095996  
      8.091770  3.768787  9.607764    -0.090325    0.000042    0.095996  
      4.992241  7.594049  3.882366     0.090325    0.000042    0.095996  
      3.730432  0.056475  9.607764    -0.090325   -0.000042    0.095996  
      8.045811  3.792551  4.477018     0.001301    0.000364   -0.005418  
      0.676863  3.857973 10.202416    -0.001301   -0.000364   -0.005418  
      3.684474  0.032711  4.477018     0.001301   -0.000364   -0.005418  
      5.038200  7.617813 10.202416    -0.001301    0.000364   -0.005418  
      4.723729  3.820327  1.265207    -0.000860   -0.001094    0.000731  
      3.998945  3.830197  6.990605     0.000860    0.001094    0.000731  
      0.362392  0.004935  1.265207    -0.000860    0.001094    0.000731  
      8.360281  7.645589  6.990605     0.000860   -0.001094    0.000731  

  28 f  =   88.679262 THz   557.188238 2PiTHz 2958.021700 cm-1   366.748081 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.001365    0.002154    0.000197  
      5.851736  4.410083  7.778322     0.001365    0.002154   -0.000197  
      7.232275  0.584821  2.052923    -0.001365    0.002154   -0.000197  
      1.490399  7.065702  7.778322    -0.001365    0.002154    0.000197  
      1.178486  1.789068  2.037196     0.001946   -0.002045   -0.002126  
      7.544188  5.861456  7.762595     0.001946   -0.002045    0.002126  
      5.539823  2.036194  2.037196    -0.001946   -0.002045    0.002126  
      3.182851  5.614330  7.762595    -0.001946   -0.002045   -0.002126  
      3.887500  5.580352  0.479053    -0.005542    0.002908    0.002111  
      4.835174  2.070172  6.204451    -0.005542    0.002908   -0.002111  
      8.248836  5.895434  0.479053     0.005542    0.002908   -0.002111  
      0.473837  1.755090  6.204451     0.005542    0.002908    0.002111  
      2.199211  7.041830  0.443829    -0.001726    0.004621   -0.004939  
      6.523463  0.608693  6.169228    -0.001726    0.004621    0.004939  
      6.560548  4.433955  0.443829     0.001726    0.004621    0.004939  
      2.162126  3.216569  6.169228     0.001726    0.004621   -0.004939  
      4.959438  4.934854  3.060318    -0.000550    0.000681    0.001018  
      3.763236  2.715669  8.785716    -0.000550    0.000681   -0.001018  
      0.598101  6.540931  3.060318     0.000550    0.000681   -0.001018  
      8.124573  1.109593  8.785716     0.000550    0.000681    0.001018  
      4.399996  4.877379  5.220957    -0.000282    0.000283    0.000384  
      4.322678  2.773144 10.946356    -0.000282    0.000283   -0.000384  
      0.038659  6.598406  5.220957     0.000282    0.000283   -0.000384  
      8.684015  1.052118 10.946356     0.000282    0.000283    0.000384  
      2.372443  2.124064  1.739431     0.012577   -0.021969   -0.014875  
      6.350230  5.526460  7.464830     0.012577   -0.021969    0.014875  
      6.733780  1.701198  1.739431    -0.012577   -0.021969    0.014875  
      1.988894  5.949326  7.464830    -0.012577   -0.021969   -0.014875  
      2.811679  6.048306  0.951557     0.017968   -0.000655   -0.015996  
      5.910995  1.602218  6.676955     0.017968   -0.000655    0.015996  
      7.173016  5.427480  0.951557    -0.017968   -0.000655    0.015996  
      1.549658  2.223044  6.676955    -0.017968   -0.000655   -0.015996  
      4.707181  4.302981  4.136493     0.000194    0.004767   -0.001081  
      4.015493  3.347543  9.861892     0.000194    0.004767    0.001081  
      0.345844  7.172805  4.136493    -0.000194    0.004767    0.001081  
      8.376830  0.477719  9.861892    -0.000194    0.004767   -0.001081  
      2.988324  1.397349  1.170667    -0.055562    0.070028    0.053527  
      5.734350  6.253175  6.896065    -0.055562    0.070028   -0.053527  
      7.349660  2.427913  1.170667     0.055562    0.070028   -0.053527  
      1.373013  5.222611  6.896065     0.055562    0.070028    0.053527  
      2.377273  5.572050  1.853153    -0.029003   -0.024985    0.052636  
      6.345400  2.078474  7.578551    -0.029003   -0.024985   -0.052636  
      6.738610  5.903736  1.853153     0.029003   -0.024985   -0.052636  
      1.984064  1.746788  7.578551     0.029003   -0.024985    0.052636  
      4.762692  3.195889  4.114365     0.000893   -0.015888    0.000129  
      3.959981  4.454636  9.839763     0.000893   -0.015888   -0.000129  
      0.401355  0.629373  4.114365    -0.000893   -0.015888   -0.000129  
      8.321318  7.021150  9.839763    -0.000893   -0.015888    0.000129  
      0.716092  4.851590  3.463003    -0.002413   -0.010927    0.006059  
      8.006581  2.798934  9.188402    -0.002413   -0.010927   -0.006059  
      5.077429  6.624195  3.463003     0.002413   -0.010927   -0.006059  
      3.645245  1.026328  9.188402     0.002413   -0.010927    0.006059  
      0.741173  3.152472  3.130741     0.007091   -0.081203   -0.080926  
      7.981501  4.498052  8.856139     0.007091   -0.081203    0.080926  
      5.102510  0.672790  3.130741    -0.007091   -0.081203    0.080926  
      3.620164  6.977734  8.856139    -0.007091   -0.081203   -0.080926  
      1.385738  3.727029  4.604545    -0.326906    0.056397   -0.301151  
      7.336936  3.923495 10.329944    -0.326906    0.056397    0.301151  
      5.747075  0.098233  4.604545     0.326906    0.056397    0.301151  
      2.975599  7.552291 10.329944     0.326906    0.056397   -0.301151  
      7.950181  4.680417  4.997469     0.000690    0.007590    0.003176  
      0.772493  2.970107 10.722868     0.000690    0.007590   -0.003176  
      3.588844  6.795369  4.997469    -0.000690    0.007590   -0.003176  
      5.133830  0.855155 10.722868    -0.000690    0.007590    0.003176  
      8.132399  3.031491  5.173692    -0.000890   -0.005417    0.003865  
      0.590274  4.619033 10.899090    -0.000890   -0.005417   -0.003865  
      3.771062  0.793771  5.173692     0.000890   -0.005417   -0.003865  
      4.951611  6.856753 10.899090     0.000890   -0.005417    0.003865  
      0.630904  3.881737  3.882366     0.084728    0.009464    0.107601  
      8.091770  3.768787  9.607764     0.084728    0.009464   -0.107601  
      4.992241  7.594049  3.882366    -0.084728    0.009464   -0.107601  
      3.730432  0.056475  9.607764    -0.084728    0.009464    0.107601  
      8.045811  3.792551  4.477018     0.001216   -0.001501   -0.003949  
      0.676863  3.857973 10.202416     0.001216   -0.001501    0.003949  
      3.684474  0.032711  4.477018    -0.001216   -0.001501    0.003949  
      5.038200  7.617813 10.202416    -0.001216   -0.001501   -0.003949  
      4.723729  3.820327  1.265207     0.000950    0.000307   -0.000728  
      3.998945  3.830197  6.990605     0.000950    0.000307    0.000728  
      0.362392  0.004935  1.265207    -0.000950    0.000307    0.000728  
      8.360281  7.645589  6.990605    -0.000950    0.000307   -0.000728  

  29 f  =   86.486859 THz   543.412962 2PiTHz 2884.891001 cm-1   357.681027 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.000731   -0.001558   -0.000715  
      5.851736  4.410083  7.778322     0.000731    0.001558   -0.000715  
      7.232275  0.584821  2.052923     0.000731   -0.001558    0.000715  
      1.490399  7.065702  7.778322    -0.000731    0.001558    0.000715  
      1.178486  1.789068  2.037196    -0.000457   -0.003323   -0.001366  
      7.544188  5.861456  7.762595     0.000457    0.003323   -0.001366  
      5.539823  2.036194  2.037196     0.000457   -0.003323    0.001366  
      3.182851  5.614330  7.762595    -0.000457    0.003323    0.001366  
      3.887500  5.580352  0.479053    -0.002892    0.002310    0.000693  
      4.835174  2.070172  6.204451     0.002892   -0.002310    0.000693  
      8.248836  5.895434  0.479053     0.002892    0.002310   -0.000693  
      0.473837  1.755090  6.204451    -0.002892   -0.002310   -0.000693  
      2.199211  7.041830  0.443829    -0.000998    0.002159   -0.001930  
      6.523463  0.608693  6.169228     0.000998   -0.002159   -0.001930  
      6.560548  4.433955  0.443829     0.000998    0.002159    0.001930  
      2.162126  3.216569  6.169228    -0.000998   -0.002159    0.001930  
      4.959438  4.934854  3.060318    -0.003025   -0.009114    0.004433  
      3.763236  2.715669  8.785716     0.003025    0.009114    0.004433  
      0.598101  6.540931  3.060318     0.003025   -0.009114   -0.004433  
      8.124573  1.109593  8.785716    -0.003025    0.009114   -0.004433  
      4.399996  4.877379  5.220957    -0.001981    0.002871    0.007035  
      4.322678  2.773144 10.946356     0.001981   -0.002871    0.007035  
      0.038659  6.598406  5.220957     0.001981    0.002871   -0.007035  
      8.684015  1.052118 10.946356    -0.001981   -0.002871   -0.007035  
      2.372443  2.124064  1.739431     0.002427   -0.000663   -0.001516  
      6.350230  5.526460  7.464830    -0.002427    0.000663   -0.001516  
      6.733780  1.701198  1.739431    -0.002427   -0.000663    0.001516  
      1.988894  5.949326  7.464830     0.002427    0.000663    0.001516  
      2.811679  6.048306  0.951557     0.005847   -0.001869   -0.003396  
      5.910995  1.602218  6.676955    -0.005847    0.001869   -0.003396  
      7.173016  5.427480  0.951557    -0.005847   -0.001869    0.003396  
      1.549658  2.223044  6.676955     0.005847    0.001869    0.003396  
      4.707181  4.302981  4.136493     0.004926   -0.007830   -0.018159  
      4.015493  3.347543  9.861892    -0.004926    0.007830   -0.018159  
      0.345844  7.172805  4.136493    -0.004926   -0.007830    0.018159  
      8.376830  0.477719  9.861892     0.004926    0.007830    0.018159  
      2.988324  1.397349  1.170667    -0.005880    0.008637    0.006350  
      5.734350  6.253175  6.896065     0.005880   -0.008637    0.006350  
      7.349660  2.427913  1.170667     0.005880    0.008637   -0.006350  
      1.373013  5.222611  6.896065    -0.005880   -0.008637   -0.006350  
      2.377273  5.572050  1.853153    -0.002495   -0.007098    0.009074  
      6.345400  2.078474  7.578551     0.002495    0.007098    0.009074  
      6.738610  5.903736  1.853153     0.002495   -0.007098   -0.009074  
      1.984064  1.746788  7.578551    -0.002495    0.007098   -0.009074  
      4.762692  3.195889  4.114365    -0.002908    0.031952    0.007053  
      3.959981  4.454636  9.839763     0.002908   -0.031952    0.007053  
      0.401355  0.629373  4.114365     0.002908    0.031952   -0.007053  
      8.321318  7.021150  9.839763    -0.002908   -0.031952   -0.007053  
      0.716092  4.851590  3.463003    -0.050021   -0.427994    0.199213  
      8.006581  2.798934  9.188402     0.050021    0.427994    0.199213  
      5.077429  6.624195  3.463003     0.050021   -0.427994   -0.199213  
      3.645245  1.026328  9.188402    -0.050021    0.427994   -0.199213  
      0.741173  3.152472  3.130741    -0.000901   -0.033995   -0.036331  
      7.981501  4.498052  8.856139     0.000901    0.033995   -0.036331  
      5.102510  0.672790  3.130741     0.000901   -0.033995    0.036331  
      3.620164  6.977734  8.856139    -0.000901    0.033995    0.036331  
      1.385738  3.727029  4.604545     0.005565    0.000621    0.005329  
      7.336936  3.923495 10.329944    -0.005565   -0.000621    0.005329  
      5.747075  0.098233  4.604545    -0.005565    0.000621   -0.005329  
      2.975599  7.552291 10.329944     0.005565   -0.000621   -0.005329  
      7.950181  4.680417  4.997469    -0.002091    0.007808    0.007357  
      0.772493  2.970107 10.722868     0.002091   -0.007808    0.007357  
      3.588844  6.795369  4.997469     0.002091    0.007808   -0.007357  
      5.133830  0.855155 10.722868    -0.002091   -0.007808   -0.007357  
      8.132399  3.031491  5.173692    -0.008131    0.000069    0.007559  
      0.590274  4.619033 10.899090     0.008131   -0.000069    0.007559  
      3.771062  0.793771  5.173692     0.008131    0.000069   -0.007559  
      4.951611  6.856753 10.899090    -0.008131   -0.000069   -0.007559  
      0.630904  3.881737  3.882366     0.009159    0.132332   -0.046617  
      8.091770  3.768787  9.607764    -0.009159   -0.132332   -0.046617  
      4.992241  7.594049  3.882366    -0.009159    0.132332    0.046617  
      3.730432  0.056475  9.607764     0.009159   -0.132332    0.046617  
      8.045811  3.792551  4.477018     0.002634   -0.003660   -0.003012  
      0.676863  3.857973 10.202416    -0.002634    0.003660   -0.003012  
      3.684474  0.032711  4.477018    -0.002634   -0.003660    0.003012  
      5.038200  7.617813 10.202416     0.002634    0.003660    0.003012  
      4.723729  3.820327  1.265207     0.000041    0.000784    0.001002  
      3.998945  3.830197  6.990605    -0.000041   -0.000784    0.001002  
      0.362392  0.004935  1.265207    -0.000041    0.000784   -0.001002  
      8.360281  7.645589  6.990605     0.000041   -0.000784   -0.001002  

  30 f  =   86.428840 THz   543.048415 2PiTHz 2882.955677 cm-1   357.441077 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.000000   -0.000578   -0.000904  
      5.851736  4.410083  7.778322    -0.000000   -0.000578    0.000904  
      7.232275  0.584821  2.052923     0.000000   -0.000578    0.000904  
      1.490399  7.065702  7.778322     0.000000   -0.000578   -0.000904  
      1.178486  1.789068  2.037196     0.000150   -0.002520   -0.001109  
      7.544188  5.861456  7.762595     0.000150   -0.002520    0.001109  
      5.539823  2.036194  2.037196    -0.000150   -0.002520    0.001109  
      3.182851  5.614330  7.762595    -0.000150   -0.002520   -0.001109  
      3.887500  5.580352  0.479053    -0.000616   -0.000712   -0.000214  
      4.835174  2.070172  6.204451    -0.000616   -0.000712    0.000214  
      8.248836  5.895434  0.479053     0.000616   -0.000712    0.000214  
      0.473837  1.755090  6.204451     0.000616   -0.000712   -0.000214  
      2.199211  7.041830  0.443829    -0.000969   -0.000907    0.002397  
      6.523463  0.608693  6.169228    -0.000969   -0.000907   -0.002397  
      6.560548  4.433955  0.443829     0.000969   -0.000907   -0.002397  
      2.162126  3.216569  6.169228     0.000969   -0.000907    0.002397  
      4.959438  4.934854  3.060318    -0.002949   -0.009346    0.004550  
      3.763236  2.715669  8.785716    -0.002949   -0.009346   -0.004550  
      0.598101  6.540931  3.060318     0.002949   -0.009346   -0.004550  
      8.124573  1.109593  8.785716     0.002949   -0.009346    0.004550  
      4.399996  4.877379  5.220957    -0.001804    0.002955    0.007488  
      4.322678  2.773144 10.946356    -0.001804    0.002955   -0.007488  
      0.038659  6.598406  5.220957     0.001804    0.002955   -0.007488  
      8.684015  1.052118 10.946356     0.001804    0.002955    0.007488  
      2.372443  2.124064  1.739431     0.002731   -0.003441   -0.002658  
      6.350230  5.526460  7.464830     0.002731   -0.003441    0.002658  
      6.733780  1.701198  1.739431    -0.002731   -0.003441    0.002658  
      1.988894  5.949326  7.464830    -0.002731   -0.003441   -0.002658  
      2.811679  6.048306  0.951557    -0.000623    0.000506    0.000074  
      5.910995  1.602218  6.676955    -0.000623    0.000506   -0.000074  
      7.173016  5.427480  0.951557     0.000623    0.000506   -0.000074  
      1.549658  2.223044  6.676955     0.000623    0.000506    0.000074  
      4.707181  4.302981  4.136493     0.005103   -0.007708   -0.018740  
      4.015493  3.347543  9.861892     0.005103   -0.007708    0.018740  
      0.345844  7.172805  4.136493    -0.005103   -0.007708    0.018740  
      8.376830  0.477719  9.861892    -0.005103   -0.007708   -0.018740  
      2.988324  1.397349  1.170667    -0.010992    0.012782    0.010107  
      5.734350  6.253175  6.896065    -0.010992    0.012782   -0.010107  
      7.349660  2.427913  1.170667     0.010992    0.012782   -0.010107  
      1.373013  5.222611  6.896065     0.010992    0.012782    0.010107  
      2.377273  5.572050  1.853153     0.005155   -0.000652   -0.004131  
      6.345400  2.078474  7.578551     0.005155   -0.000652    0.004131  
      6.738610  5.903736  1.853153    -0.005155   -0.000652    0.004131  
      1.984064  1.746788  7.578551    -0.005155   -0.000652   -0.004131  
      4.762692  3.195889  4.114365    -0.002966    0.030706    0.006929  
      3.959981  4.454636  9.839763    -0.002966    0.030706   -0.006929  
      0.401355  0.629373  4.114365     0.002966    0.030706   -0.006929  
      8.321318  7.021150  9.839763     0.002966    0.030706    0.006929  
      0.716092  4.851590  3.463003    -0.049998   -0.428198    0.199911  
      8.006581  2.798934  9.188402    -0.049998   -0.428198   -0.199911  
      5.077429  6.624195  3.463003     0.049998   -0.428198   -0.199911  
      3.645245  1.026328  9.188402     0.049998   -0.428198    0.199911  
      0.741173  3.152472  3.130741    -0.001411   -0.028009   -0.029443  
      7.981501  4.498052  8.856139    -0.001411   -0.028009    0.029443  
      5.102510  0.672790  3.130741     0.001411   -0.028009    0.029443  
      3.620164  6.977734  8.856139     0.001411   -0.028009   -0.029443  
      1.385738  3.727029  4.604545     0.013969   -0.000635    0.012832  
      7.336936  3.923495 10.329944     0.013969   -0.000635   -0.012832  
      5.747075  0.098233  4.604545    -0.013969   -0.000635   -0.012832  
      2.975599  7.552291 10.329944    -0.013969   -0.000635    0.012832  
      7.950181  4.680417  4.997469    -0.001526    0.007321    0.006285  
      0.772493  2.970107 10.722868    -0.001526    0.007321   -0.006285  
      3.588844  6.795369  4.997469     0.001526    0.007321   -0.006285  
      5.133830  0.855155 10.722868     0.001526    0.007321    0.006285  
      8.132399  3.031491  5.173692    -0.007866    0.001662    0.005627  
      0.590274  4.619033 10.899090    -0.007866    0.001662   -0.005627  
      3.771062  0.793771  5.173692     0.007866    0.001662   -0.005627  
      4.951611  6.856753 10.899090     0.007866    0.001662    0.005627  
      0.630904  3.881737  3.882366     0.007038    0.131218   -0.050789  
      8.091770  3.768787  9.607764     0.007038    0.131218    0.050789  
      4.992241  7.594049  3.882366    -0.007038    0.131218    0.050789  
      3.730432  0.056475  9.607764    -0.007038    0.131218   -0.050789  
      8.045811  3.792551  4.477018     0.002515   -0.003932   -0.002264  
      0.676863  3.857973 10.202416     0.002515   -0.003932    0.002264  
      3.684474  0.032711  4.477018    -0.002515   -0.003932    0.002264  
      5.038200  7.617813 10.202416    -0.002515   -0.003932   -0.002264  
      4.723729  3.820327  1.265207    -0.000262    0.001389    0.002120  
      3.998945  3.830197  6.990605    -0.000262    0.001389   -0.002120  
      0.362392  0.004935  1.265207     0.000262    0.001389   -0.002120  
      8.360281  7.645589  6.990605     0.000262    0.001389    0.002120  

  31 f  =   86.394953 THz   542.835499 2PiTHz 2881.825342 cm-1   357.300933 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.001325   -0.001231   -0.000079  
      5.851736  4.410083  7.778322    -0.001325   -0.001231    0.000079  
      7.232275  0.584821  2.052923    -0.001325    0.001231   -0.000079  
      1.490399  7.065702  7.778322    -0.001325    0.001231    0.000079  
      1.178486  1.789068  2.037196    -0.001306    0.001963    0.001454  
      7.544188  5.861456  7.762595    -0.001306    0.001963   -0.001454  
      5.539823  2.036194  2.037196    -0.001306   -0.001963    0.001454  
      3.182851  5.614330  7.762595    -0.001306   -0.001963   -0.001454  
      3.887500  5.580352  0.479053     0.000331   -0.000597   -0.001055  
      4.835174  2.070172  6.204451     0.000331   -0.000597    0.001055  
      8.248836  5.895434  0.479053     0.000331    0.000597   -0.001055  
      0.473837  1.755090  6.204451     0.000331    0.000597    0.001055  
      2.199211  7.041830  0.443829    -0.000481    0.000178    0.001020  
      6.523463  0.608693  6.169228    -0.000481    0.000178   -0.001020  
      6.560548  4.433955  0.443829    -0.000481   -0.000178    0.001020  
      2.162126  3.216569  6.169228    -0.000481   -0.000178   -0.001020  
      4.959438  4.934854  3.060318    -0.003072   -0.009737    0.005210  
      3.763236  2.715669  8.785716    -0.003072   -0.009737   -0.005210  
      0.598101  6.540931  3.060318    -0.003072    0.009737    0.005210  
      8.124573  1.109593  8.785716    -0.003072    0.009737   -0.005210  
      4.399996  4.877379  5.220957    -0.002118    0.002674    0.007634  
      4.322678  2.773144 10.946356    -0.002118    0.002674   -0.007634  
      0.038659  6.598406  5.220957    -0.002118   -0.002674    0.007634  
      8.684015  1.052118 10.946356    -0.002118   -0.002674   -0.007634  
      2.372443  2.124064  1.739431     0.001594    0.001624   -0.000223  
      6.350230  5.526460  7.464830     0.001594    0.001624    0.000223  
      6.733780  1.701198  1.739431     0.001594   -0.001624   -0.000223  
      1.988894  5.949326  7.464830     0.001594   -0.001624    0.000223  
      2.811679  6.048306  0.951557    -0.001398   -0.000666    0.001428  
      5.910995  1.602218  6.676955    -0.001398   -0.000666   -0.001428  
      7.173016  5.427480  0.951557    -0.001398    0.000666    0.001428  
      1.549658  2.223044  6.676955    -0.001398    0.000666   -0.001428  
      4.707181  4.302981  4.136493     0.005293   -0.010864   -0.019550  
      4.015493  3.347543  9.861892     0.005293   -0.010864    0.019550  
      0.345844  7.172805  4.136493     0.005293    0.010864   -0.019550  
      8.376830  0.477719  9.861892     0.005293    0.010864    0.019550  
      2.988324  1.397349  1.170667    -0.000018   -0.002429   -0.001513  
      5.734350  6.253175  6.896065    -0.000018   -0.002429    0.001513  
      7.349660  2.427913  1.170667    -0.000018    0.002429   -0.001513  
      1.373013  5.222611  6.896065    -0.000018    0.002429    0.001513  
      2.377273  5.572050  1.853153    -0.000190    0.002767   -0.001750  
      6.345400  2.078474  7.578551    -0.000190    0.002767    0.001750  
      6.738610  5.903736  1.853153    -0.000190   -0.002767   -0.001750  
      1.984064  1.746788  7.578551    -0.000190   -0.002767    0.001750  
      4.762692  3.195889  4.114365    -0.003471    0.043203    0.007254  
      3.959981  4.454636  9.839763    -0.003471    0.043203   -0.007254  
      0.401355  0.629373  4.114365    -0.003471   -0.043203    0.007254  
      8.321318  7.021150  9.839763    -0.003471   -0.043203   -0.007254  
      0.716092  4.851590  3.463003     0.050764    0.429018   -0.200633  
      8.006581  2.798934  9.188402     0.050764    0.429018    0.200633  
      5.077429  6.624195  3.463003     0.050764   -0.429018   -0.200633  
      3.645245  1.026328  9.188402     0.050764   -0.429018    0.200633  
      0.741173  3.152472  3.130741     0.002307    0.022525    0.022412  
      7.981501  4.498052  8.856139     0.002307    0.022525   -0.022412  
      5.102510  0.672790  3.130741     0.002307   -0.022525    0.022412  
      3.620164  6.977734  8.856139     0.002307   -0.022525   -0.022412  
      1.385738  3.727029  4.604545     0.002717   -0.000867    0.000368  
      7.336936  3.923495 10.329944     0.002717   -0.000867   -0.000368  
      5.747075  0.098233  4.604545     0.002717    0.000867    0.000368  
      2.975599  7.552291 10.329944     0.002717    0.000867   -0.000368  
      7.950181  4.680417  4.997469     0.000266   -0.005732   -0.005886  
      0.772493  2.970107 10.722868     0.000266   -0.005732    0.005886  
      3.588844  6.795369  4.997469     0.000266    0.005732   -0.005886  
      5.133830  0.855155 10.722868     0.000266    0.005732    0.005886  
      8.132399  3.031491  5.173692     0.008424   -0.003652   -0.003165  
      0.590274  4.619033 10.899090     0.008424   -0.003652    0.003165  
      3.771062  0.793771  5.173692     0.008424    0.003652   -0.003165  
      4.951611  6.856753 10.899090     0.008424    0.003652    0.003165  
      0.630904  3.881737  3.882366    -0.011371   -0.129063    0.049096  
      8.091770  3.768787  9.607764    -0.011371   -0.129063   -0.049096  
      4.992241  7.594049  3.882366    -0.011371    0.129063    0.049096  
      3.730432  0.056475  9.607764    -0.011371    0.129063   -0.049096  
      8.045811  3.792551  4.477018    -0.002382    0.003895    0.001337  
      0.676863  3.857973 10.202416    -0.002382    0.003895   -0.001337  
      3.684474  0.032711  4.477018    -0.002382   -0.003895    0.001337  
      5.038200  7.617813 10.202416    -0.002382   -0.003895   -0.001337  
      4.723729  3.820327  1.265207     0.000406    0.001571    0.001509  
      3.998945  3.830197  6.990605     0.000406    0.001571   -0.001509  
      0.362392  0.004935  1.265207     0.000406   -0.001571    0.001509  
      8.360281  7.645589  6.990605     0.000406   -0.001571   -0.001509  

  32 f  =   86.341775 THz   542.501374 2PiTHz 2880.051529 cm-1   357.081008 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.001455    0.001530    0.000243  
      5.851736  4.410083  7.778322    -0.001455   -0.001530    0.000243  
      7.232275  0.584821  2.052923     0.001455   -0.001530    0.000243  
      1.490399  7.065702  7.778322    -0.001455    0.001530    0.000243  
      1.178486  1.789068  2.037196     0.000926   -0.001832   -0.001282  
      7.544188  5.861456  7.762595    -0.000926    0.001832   -0.001282  
      5.539823  2.036194  2.037196     0.000926    0.001832   -0.001282  
      3.182851  5.614330  7.762595    -0.000926   -0.001832   -0.001282  
      3.887500  5.580352  0.479053     0.000782   -0.001342    0.000425  
      4.835174  2.070172  6.204451    -0.000782    0.001342    0.000425  
      8.248836  5.895434  0.479053     0.000782    0.001342    0.000425  
      0.473837  1.755090  6.204451    -0.000782   -0.001342    0.000425  
      2.199211  7.041830  0.443829    -0.000618   -0.001607    0.002594  
      6.523463  0.608693  6.169228     0.000618    0.001607    0.002594  
      6.560548  4.433955  0.443829    -0.000618    0.001607    0.002594  
      2.162126  3.216569  6.169228     0.000618   -0.001607    0.002594  
      4.959438  4.934854  3.060318     0.002903    0.009504   -0.004619  
      3.763236  2.715669  8.785716    -0.002903   -0.009504   -0.004619  
      0.598101  6.540931  3.060318     0.002903   -0.009504   -0.004619  
      8.124573  1.109593  8.785716    -0.002903    0.009504   -0.004619  
      4.399996  4.877379  5.220957     0.001970   -0.002807   -0.007335  
      4.322678  2.773144 10.946356    -0.001970    0.002807   -0.007335  
      0.038659  6.598406  5.220957     0.001970    0.002807   -0.007335  
      8.684015  1.052118 10.946356    -0.001970   -0.002807   -0.007335  
      2.372443  2.124064  1.739431    -0.001042   -0.002455   -0.000571  
      6.350230  5.526460  7.464830     0.001042    0.002455   -0.000571  
      6.733780  1.701198  1.739431    -0.001042    0.002455   -0.000571  
      1.988894  5.949326  7.464830     0.001042   -0.002455   -0.000571  
      2.811679  6.048306  0.951557    -0.002591    0.002058   -0.000067  
      5.910995  1.602218  6.676955     0.002591   -0.002058   -0.000067  
      7.173016  5.427480  0.951557    -0.002591   -0.002058   -0.000067  
      1.549658  2.223044  6.676955     0.002591    0.002058   -0.000067  
      4.707181  4.302981  4.136493    -0.005091    0.009889    0.018864  
      4.015493  3.347543  9.861892     0.005091   -0.009889    0.018864  
      0.345844  7.172805  4.136493    -0.005091   -0.009889    0.018864  
      8.376830  0.477719  9.861892     0.005091    0.009889    0.018864  
      2.988324  1.397349  1.170667    -0.000385    0.001445    0.000943  
      5.734350  6.253175  6.896065     0.000385   -0.001445    0.000943  
      7.349660  2.427913  1.170667    -0.000385   -0.001445    0.000943  
      1.373013  5.222611  6.896065     0.000385    0.001445    0.000943  
      2.377273  5.572050  1.853153     0.003725   -0.000418   -0.003495  
      6.345400  2.078474  7.578551    -0.003725    0.000418   -0.003495  
      6.738610  5.903736  1.853153     0.003725    0.000418   -0.003495  
      1.984064  1.746788  7.578551    -0.003725   -0.000418   -0.003495  
      4.762692  3.195889  4.114365     0.003292   -0.038831   -0.007416  
      3.959981  4.454636  9.839763    -0.003292    0.038831   -0.007416  
      0.401355  0.629373  4.114365     0.003292    0.038831   -0.007416  
      8.321318  7.021150  9.839763    -0.003292   -0.038831   -0.007416  
      0.716092  4.851590  3.463003    -0.050474   -0.428316    0.199933  
      8.006581  2.798934  9.188402     0.050474    0.428316    0.199933  
      5.077429  6.624195  3.463003    -0.050474    0.428316    0.199933  
      3.645245  1.026328  9.188402     0.050474   -0.428316    0.199933  
      0.741173  3.152472  3.130741    -0.002417   -0.023083   -0.023976  
      7.981501  4.498052  8.856139     0.002417    0.023083   -0.023976  
      5.102510  0.672790  3.130741    -0.002417    0.023083   -0.023976  
      3.620164  6.977734  8.856139     0.002417   -0.023083   -0.023976  
      1.385738  3.727029  4.604545     0.016685   -0.001527    0.016588  
      7.336936  3.923495 10.329944    -0.016685    0.001527    0.016588  
      5.747075  0.098233  4.604545     0.016685    0.001527    0.016588  
      2.975599  7.552291 10.329944    -0.016685   -0.001527    0.016588  
      7.950181  4.680417  4.997469    -0.000239    0.004956    0.005891  
      0.772493  2.970107 10.722868     0.000239   -0.004956    0.005891  
      3.588844  6.795369  4.997469    -0.000239   -0.004956    0.005891  
      5.133830  0.855155 10.722868     0.000239    0.004956    0.005891  
      8.132399  3.031491  5.173692    -0.008755    0.001164    0.005990  
      0.590274  4.619033 10.899090     0.008755   -0.001164    0.005990  
      3.771062  0.793771  5.173692    -0.008755   -0.001164    0.005990  
      4.951611  6.856753 10.899090     0.008755    0.001164    0.005990  
      0.630904  3.881737  3.882366     0.006146    0.130096   -0.053762  
      8.091770  3.768787  9.607764    -0.006146   -0.130096   -0.053762  
      4.992241  7.594049  3.882366     0.006146   -0.130096   -0.053762  
      3.730432  0.056475  9.607764    -0.006146    0.130096   -0.053762  
      8.045811  3.792551  4.477018     0.002200   -0.002912   -0.001955  
      0.676863  3.857973 10.202416    -0.002200    0.002912   -0.001955  
      3.684474  0.032711  4.477018     0.002200    0.002912   -0.001955  
      5.038200  7.617813 10.202416    -0.002200   -0.002912   -0.001955  
      4.723729  3.820327  1.265207     0.000090   -0.000785   -0.001149  
      3.998945  3.830197  6.990605    -0.000090    0.000785   -0.001149  
      0.362392  0.004935  1.265207     0.000090    0.000785   -0.001149  
      8.360281  7.645589  6.990605    -0.000090   -0.000785   -0.001149  

  33 f  =   49.994628 THz   314.125511 2PiTHz 1667.641230 cm-1   206.761235 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.036871   -0.076539   -0.017741  
      5.851736  4.410083  7.778322     0.036871    0.076539   -0.017741  
      7.232275  0.584821  2.052923     0.036871   -0.076539    0.017741  
      1.490399  7.065702  7.778322    -0.036871    0.076539    0.017741  
      1.178486  1.789068  2.037196    -0.054965   -0.027208    0.014316  
      7.544188  5.861456  7.762595     0.054965    0.027208    0.014316  
      5.539823  2.036194  2.037196     0.054965   -0.027208   -0.014316  
      3.182851  5.614330  7.762595    -0.054965    0.027208   -0.014316  
      3.887500  5.580352  0.479053    -0.063862    0.035193    0.026494  
      4.835174  2.070172  6.204451     0.063862   -0.035193    0.026494  
      8.248836  5.895434  0.479053     0.063862    0.035193   -0.026494  
      0.473837  1.755090  6.204451    -0.063862   -0.035193   -0.026494  
      2.199211  7.041830  0.443829    -0.039931    0.060670   -0.025520  
      6.523463  0.608693  6.169228     0.039931   -0.060670   -0.025520  
      6.560548  4.433955  0.443829     0.039931    0.060670    0.025520  
      2.162126  3.216569  6.169228    -0.039931   -0.060670    0.025520  
      4.959438  4.934854  3.060318     0.007238    0.005668   -0.015558  
      3.763236  2.715669  8.785716    -0.007238   -0.005668   -0.015558  
      0.598101  6.540931  3.060318    -0.007238    0.005668    0.015558  
      8.124573  1.109593  8.785716     0.007238   -0.005668    0.015558  
      4.399996  4.877379  5.220957     0.004882   -0.005904   -0.011532  
      4.322678  2.773144 10.946356    -0.004882    0.005904   -0.011532  
      0.038659  6.598406  5.220957    -0.004882   -0.005904    0.011532  
      8.684015  1.052118 10.946356     0.004882    0.005904    0.011532  
      2.372443  2.124064  1.739431     0.110640    0.115461    0.008276  
      6.350230  5.526460  7.464830    -0.110640   -0.115461    0.008276  
      6.733780  1.701198  1.739431    -0.110640    0.115461   -0.008276  
      1.988894  5.949326  7.464830     0.110640   -0.115461   -0.008276  
      2.811679  6.048306  0.951557     0.125498   -0.110422    0.003444  
      5.910995  1.602218  6.676955    -0.125498    0.110422    0.003444  
      7.173016  5.427480  0.951557    -0.125498   -0.110422   -0.003444  
      1.549658  2.223044  6.676955     0.125498    0.110422   -0.003444  
      4.707181  4.302981  4.136493    -0.008503    0.004933    0.030721  
      4.015493  3.347543  9.861892     0.008503   -0.004933    0.030721  
      0.345844  7.172805  4.136493     0.008503    0.004933   -0.030721  
      8.376830  0.477719  9.861892    -0.008503   -0.004933   -0.030721  
      2.988324  1.397349  1.170667    -0.015972   -0.004335   -0.001559  
      5.734350  6.253175  6.896065     0.015972    0.004335   -0.001559  
      7.349660  2.427913  1.170667     0.015972   -0.004335    0.001559  
      1.373013  5.222611  6.896065    -0.015972    0.004335    0.001559  
      2.377273  5.572050  1.853153    -0.021007    0.011439   -0.003878  
      6.345400  2.078474  7.578551     0.021007   -0.011439   -0.003878  
      6.738610  5.903736  1.853153     0.021007    0.011439    0.003878  
      1.984064  1.746788  7.578551    -0.021007   -0.011439    0.003878  
      4.762692  3.195889  4.114365    -0.000523    0.003028   -0.005076  
      3.959981  4.454636  9.839763     0.000523   -0.003028   -0.005076  
      0.401355  0.629373  4.114365     0.000523    0.003028    0.005076  
      8.321318  7.021150  9.839763    -0.000523   -0.003028    0.005076  
      0.716092  4.851590  3.463003     0.108257   -0.074959   -0.139451  
      8.006581  2.798934  9.188402    -0.108257    0.074959   -0.139451  
      5.077429  6.624195  3.463003    -0.108257   -0.074959    0.139451  
      3.645245  1.026328  9.188402     0.108257    0.074959    0.139451  
      0.741173  3.152472  3.130741    -0.060173    0.142717   -0.159835  
      7.981501  4.498052  8.856139     0.060173   -0.142717   -0.159835  
      5.102510  0.672790  3.130741     0.060173    0.142717    0.159835  
      3.620164  6.977734  8.856139    -0.060173   -0.142717    0.159835  
      1.385738  3.727029  4.604545    -0.065037    0.112750    0.085589  
      7.336936  3.923495 10.329944     0.065037   -0.112750    0.085589  
      5.747075  0.098233  4.604545     0.065037    0.112750   -0.085589  
      2.975599  7.552291 10.329944    -0.065037   -0.112750   -0.085589  
      7.950181  4.680417  4.997469    -0.044992   -0.078489    0.117243  
      0.772493  2.970107 10.722868     0.044992    0.078489    0.117243  
      3.588844  6.795369  4.997469     0.044992   -0.078489   -0.117243  
      5.133830  0.855155 10.722868    -0.044992    0.078489   -0.117243  
      8.132399  3.031491  5.173692    -0.114745    0.088159    0.118824  
      0.590274  4.619033 10.899090     0.114745   -0.088159    0.118824  
      3.771062  0.793771  5.173692     0.114745    0.088159   -0.118824  
      4.951611  6.856753 10.899090    -0.114745   -0.088159   -0.118824  
      0.630904  3.881737  3.882366     0.014703   -0.023219    0.011882  
      8.091770  3.768787  9.607764    -0.014703    0.023219    0.011882  
      4.992241  7.594049  3.882366    -0.014703   -0.023219   -0.011882  
      3.730432  0.056475  9.607764     0.014703    0.023219   -0.011882  
      8.045811  3.792551  4.477018     0.033934   -0.019764   -0.022011  
      0.676863  3.857973 10.202416    -0.033934    0.019764   -0.022011  
      3.684474  0.032711  4.477018    -0.033934   -0.019764    0.022011  
      5.038200  7.617813 10.202416     0.033934    0.019764    0.022011  
      4.723729  3.820327  1.265207    -0.000923   -0.000011   -0.001114  
      3.998945  3.830197  6.990605     0.000923    0.000011   -0.001114  
      0.362392  0.004935  1.265207     0.000923   -0.000011    0.001114  
      8.360281  7.645589  6.990605    -0.000923    0.000011    0.001114  

  34 f  =   49.700429 THz   312.277006 2PiTHz 1657.827819 cm-1   205.544527 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.023428   -0.046214   -0.011324  
      5.851736  4.410083  7.778322    -0.023428   -0.046214    0.011324  
      7.232275  0.584821  2.052923     0.023428   -0.046214    0.011324  
      1.490399  7.065702  7.778322     0.023428   -0.046214   -0.011324  
      1.178486  1.789068  2.037196    -0.035921   -0.013423    0.001244  
      7.544188  5.861456  7.762595    -0.035921   -0.013423   -0.001244  
      5.539823  2.036194  2.037196     0.035921   -0.013423   -0.001244  
      3.182851  5.614330  7.762595     0.035921   -0.013423    0.001244  
      3.887500  5.580352  0.479053    -0.079286    0.039373    0.033148  
      4.835174  2.070172  6.204451    -0.079286    0.039373   -0.033148  
      8.248836  5.895434  0.479053     0.079286    0.039373   -0.033148  
      0.473837  1.755090  6.204451     0.079286    0.039373    0.033148  
      2.199211  7.041830  0.443829    -0.042068    0.061962   -0.023940  
      6.523463  0.608693  6.169228    -0.042068    0.061962    0.023940  
      6.560548  4.433955  0.443829     0.042068    0.061962    0.023940  
      2.162126  3.216569  6.169228     0.042068    0.061962   -0.023940  
      4.959438  4.934854  3.060318    -0.013729   -0.023077    0.058668  
      3.763236  2.715669  8.785716    -0.013729   -0.023077   -0.058668  
      0.598101  6.540931  3.060318     0.013729   -0.023077   -0.058668  
      8.124573  1.109593  8.785716     0.013729   -0.023077    0.058668  
      4.399996  4.877379  5.220957    -0.018275    0.024983    0.056840  
      4.322678  2.773144 10.946356    -0.018275    0.024983   -0.056840  
      0.038659  6.598406  5.220957     0.018275    0.024983   -0.056840  
      8.684015  1.052118 10.946356     0.018275    0.024983    0.056840  
      2.372443  2.124064  1.739431     0.061193    0.068690    0.008039  
      6.350230  5.526460  7.464830     0.061193    0.068690   -0.008039  
      6.733780  1.701198  1.739431    -0.061193    0.068690   -0.008039  
      1.988894  5.949326  7.464830    -0.061193    0.068690    0.008039  
      2.811679  6.048306  0.951557     0.147176   -0.117680   -0.007602  
      5.910995  1.602218  6.676955     0.147176   -0.117680    0.007602  
      7.173016  5.427480  0.951557    -0.147176   -0.117680    0.007602  
      1.549658  2.223044  6.676955    -0.147176   -0.117680   -0.007602  
      4.707181  4.302981  4.136493     0.034741   -0.000296   -0.131528  
      4.015493  3.347543  9.861892     0.034741   -0.000296    0.131528  
      0.345844  7.172805  4.136493    -0.034741   -0.000296    0.131528  
      8.376830  0.477719  9.861892    -0.034741   -0.000296   -0.131528  
      2.988324  1.397349  1.170667     0.000870    0.001764    0.006148  
      5.734350  6.253175  6.896065     0.000870    0.001764   -0.006148  
      7.349660  2.427913  1.170667    -0.000870    0.001764   -0.006148  
      1.373013  5.222611  6.896065    -0.000870    0.001764    0.006148  
      2.377273  5.572050  1.853153    -0.021812    0.016735   -0.006399  
      6.345400  2.078474  7.578551    -0.021812    0.016735    0.006399  
      6.738610  5.903736  1.853153     0.021812    0.016735    0.006399  
      1.984064  1.746788  7.578551     0.021812    0.016735   -0.006399  
      4.762692  3.195889  4.114365    -0.001098   -0.002870    0.009947  
      3.959981  4.454636  9.839763    -0.001098   -0.002870   -0.009947  
      0.401355  0.629373  4.114365     0.001098   -0.002870   -0.009947  
      8.321318  7.021150  9.839763     0.001098   -0.002870    0.009947  
      0.716092  4.851590  3.463003    -0.097936    0.049738    0.067604  
      8.006581  2.798934  9.188402    -0.097936    0.049738   -0.067604  
      5.077429  6.624195  3.463003     0.097936    0.049738   -0.067604  
      3.645245  1.026328  9.188402     0.097936    0.049738    0.067604  
      0.741173  3.152472  3.130741     0.131384   -0.105417    0.122626  
      7.981501  4.498052  8.856139     0.131384   -0.105417   -0.122626  
      5.102510  0.672790  3.130741    -0.131384   -0.105417   -0.122626  
      3.620164  6.977734  8.856139    -0.131384   -0.105417    0.122626  
      1.385738  3.727029  4.604545     0.080603   -0.155574   -0.108521  
      7.336936  3.923495 10.329944     0.080603   -0.155574    0.108521  
      5.747075  0.098233  4.604545    -0.080603   -0.155574    0.108521  
      2.975599  7.552291 10.329944    -0.080603   -0.155574   -0.108521  
      7.950181  4.680417  4.997469     0.036490    0.074108   -0.108501  
      0.772493  2.970107 10.722868     0.036490    0.074108    0.108501  
      3.588844  6.795369  4.997469    -0.036490    0.074108    0.108501  
      5.133830  0.855155 10.722868    -0.036490    0.074108   -0.108501  
      8.132399  3.031491  5.173692     0.116401   -0.082387   -0.112593  
      0.590274  4.619033 10.899090     0.116401   -0.082387    0.112593  
      3.771062  0.793771  5.173692    -0.116401   -0.082387    0.112593  
      4.951611  6.856753 10.899090    -0.116401   -0.082387   -0.112593  
      0.630904  3.881737  3.882366    -0.030827    0.027499    0.015635  
      8.091770  3.768787  9.607764    -0.030827    0.027499   -0.015635  
      4.992241  7.594049  3.882366     0.030827    0.027499   -0.015635  
      3.730432  0.056475  9.607764     0.030827    0.027499    0.015635  
      8.045811  3.792551  4.477018    -0.038373    0.022423    0.025024  
      0.676863  3.857973 10.202416    -0.038373    0.022423   -0.025024  
      3.684474  0.032711  4.477018     0.038373    0.022423   -0.025024  
      5.038200  7.617813 10.202416     0.038373    0.022423    0.025024  
      4.723729  3.820327  1.265207    -0.000151    0.002101   -0.002532  
      3.998945  3.830197  6.990605    -0.000151    0.002101    0.002532  
      0.362392  0.004935  1.265207     0.000151    0.002101    0.002532  
      8.360281  7.645589  6.990605     0.000151    0.002101   -0.002532  

  35 f  =   49.610005 THz   311.708856 2PiTHz 1654.811602 cm-1   205.170564 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.002351   -0.006536   -0.004952  
      5.851736  4.410083  7.778322     0.002351    0.006536   -0.004952  
      7.232275  0.584821  2.052923    -0.002351    0.006536   -0.004952  
      1.490399  7.065702  7.778322     0.002351   -0.006536   -0.004952  
      1.178486  1.789068  2.037196     0.002365    0.002136   -0.008533  
      7.544188  5.861456  7.762595    -0.002365   -0.002136   -0.008533  
      5.539823  2.036194  2.037196     0.002365   -0.002136   -0.008533  
      3.182851  5.614330  7.762595    -0.002365    0.002136   -0.008533  
      3.887500  5.580352  0.479053    -0.023905    0.011750    0.013644  
      4.835174  2.070172  6.204451     0.023905   -0.011750    0.013644  
      8.248836  5.895434  0.479053    -0.023905   -0.011750    0.013644  
      0.473837  1.755090  6.204451     0.023905    0.011750    0.013644  
      2.199211  7.041830  0.443829    -0.008782    0.021552   -0.004511  
      6.523463  0.608693  6.169228     0.008782   -0.021552   -0.004511  
      6.560548  4.433955  0.443829    -0.008782   -0.021552   -0.004511  
      2.162126  3.216569  6.169228     0.008782    0.021552   -0.004511  
      4.959438  4.934854  3.060318     0.002826   -0.004667    0.001459  
      3.763236  2.715669  8.785716    -0.002826    0.004667    0.001459  
      0.598101  6.540931  3.060318     0.002826    0.004667    0.001459  
      8.124573  1.109593  8.785716    -0.002826   -0.004667    0.001459  
      4.399996  4.877379  5.220957    -0.001888    0.004247    0.012300  
      4.322678  2.773144 10.946356     0.001888   -0.004247    0.012300  
      0.038659  6.598406  5.220957    -0.001888   -0.004247    0.012300  
      8.684015  1.052118 10.946356     0.001888    0.004247    0.012300  
      2.372443  2.124064  1.739431    -0.007206    0.008405    0.009232  
      6.350230  5.526460  7.464830     0.007206   -0.008405    0.009232  
      6.733780  1.701198  1.739431    -0.007206   -0.008405    0.009232  
      1.988894  5.949326  7.464830     0.007206    0.008405    0.009232  
      2.811679  6.048306  0.951557     0.048435   -0.036240   -0.007403  
      5.910995  1.602218  6.676955    -0.048435    0.036240   -0.007403  
      7.173016  5.427480  0.951557     0.048435    0.036240   -0.007403  
      1.549658  2.223044  6.676955    -0.048435   -0.036240   -0.007403  
      4.707181  4.302981  4.136493     0.004686   -0.000424   -0.020100  
      4.015493  3.347543  9.861892    -0.004686    0.000424   -0.020100  
      0.345844  7.172805  4.136493     0.004686    0.000424   -0.020100  
      8.376830  0.477719  9.861892    -0.004686   -0.000424   -0.020100  
      2.988324  1.397349  1.170667     0.001348    0.004218    0.007436  
      5.734350  6.253175  6.896065    -0.001348   -0.004218    0.007436  
      7.349660  2.427913  1.170667     0.001348   -0.004218    0.007436  
      1.373013  5.222611  6.896065    -0.001348    0.004218    0.007436  
      2.377273  5.572050  1.853153    -0.013179    0.010289   -0.004841  
      6.345400  2.078474  7.578551     0.013179   -0.010289   -0.004841  
      6.738610  5.903736  1.853153    -0.013179   -0.010289   -0.004841  
      1.984064  1.746788  7.578551     0.013179    0.010289   -0.004841  
      4.762692  3.195889  4.114365    -0.003787    0.000430    0.005178  
      3.959981  4.454636  9.839763     0.003787   -0.000430    0.005178  
      0.401355  0.629373  4.114365    -0.003787   -0.000430    0.005178  
      8.321318  7.021150  9.839763     0.003787    0.000430    0.005178  
      0.716092  4.851590  3.463003    -0.159456    0.058739    0.081126  
      8.006581  2.798934  9.188402     0.159456   -0.058739    0.081126  
      5.077429  6.624195  3.463003    -0.159456   -0.058739    0.081126  
      3.645245  1.026328  9.188402     0.159456    0.058739    0.081126  
      0.741173  3.152472  3.130741     0.178803   -0.146738    0.170362  
      7.981501  4.498052  8.856139    -0.178803    0.146738    0.170362  
      5.102510  0.672790  3.130741     0.178803    0.146738    0.170362  
      3.620164  6.977734  8.856139    -0.178803   -0.146738    0.170362  
      1.385738  3.727029  4.604545     0.082373   -0.234351   -0.134493  
      7.336936  3.923495 10.329944    -0.082373    0.234351   -0.134493  
      5.747075  0.098233  4.604545     0.082373    0.234351   -0.134493  
      2.975599  7.552291 10.329944    -0.082373   -0.234351   -0.134493  
      7.950181  4.680417  4.997469     0.012626    0.064345   -0.089808  
      0.772493  2.970107 10.722868    -0.012626   -0.064345   -0.089808  
      3.588844  6.795369  4.997469     0.012626   -0.064345   -0.089808  
      5.133830  0.855155 10.722868    -0.012626    0.064345   -0.089808  
      8.132399  3.031491  5.173692     0.108795   -0.074645   -0.103529  
      0.590274  4.619033 10.899090    -0.108795    0.074645   -0.103529  
      3.771062  0.793771  5.173692     0.108795    0.074645   -0.103529  
      4.951611  6.856753 10.899090    -0.108795   -0.074645   -0.103529  
      0.630904  3.881737  3.882366    -0.025546    0.046203    0.006010  
      8.091770  3.768787  9.607764     0.025546   -0.046203    0.006010  
      4.992241  7.594049  3.882366    -0.025546   -0.046203    0.006010  
      3.730432  0.056475  9.607764     0.025546    0.046203    0.006010  
      8.045811  3.792551  4.477018    -0.031241    0.032008    0.017819  
      0.676863  3.857973 10.202416     0.031241   -0.032008    0.017819  
      3.684474  0.032711  4.477018    -0.031241   -0.032008    0.017819  
      5.038200  7.617813 10.202416     0.031241    0.032008    0.017819  
      4.723729  3.820327  1.265207    -0.001411    0.000945    0.000777  
      3.998945  3.830197  6.990605     0.001411   -0.000945    0.000777  
      0.362392  0.004935  1.265207    -0.001411   -0.000945    0.000777  
      8.360281  7.645589  6.990605     0.001411    0.000945    0.000777  

  36 f  =   49.534225 THz   311.232717 2PiTHz 1652.283855 cm-1   204.857163 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.004277   -0.012556   -0.000595  
      5.851736  4.410083  7.778322    -0.004277   -0.012556    0.000595  
      7.232275  0.584821  2.052923    -0.004277    0.012556   -0.000595  
      1.490399  7.065702  7.778322    -0.004277    0.012556    0.000595  
      1.178486  1.789068  2.037196    -0.003884   -0.004879    0.006899  
      7.544188  5.861456  7.762595    -0.003884   -0.004879   -0.006899  
      5.539823  2.036194  2.037196    -0.003884    0.004879    0.006899  
      3.182851  5.614330  7.762595    -0.003884    0.004879   -0.006899  
      3.887500  5.580352  0.479053    -0.021687    0.009833    0.012127  
      4.835174  2.070172  6.204451    -0.021687    0.009833   -0.012127  
      8.248836  5.895434  0.479053    -0.021687   -0.009833    0.012127  
      0.473837  1.755090  6.204451    -0.021687   -0.009833   -0.012127  
      2.199211  7.041830  0.443829    -0.011891    0.025074   -0.005735  
      6.523463  0.608693  6.169228    -0.011891    0.025074    0.005735  
      6.560548  4.433955  0.443829    -0.011891   -0.025074   -0.005735  
      2.162126  3.216569  6.169228    -0.011891   -0.025074    0.005735  
      4.959438  4.934854  3.060318    -0.001469    0.005228   -0.004136  
      3.763236  2.715669  8.785716    -0.001469    0.005228    0.004136  
      0.598101  6.540931  3.060318    -0.001469   -0.005228   -0.004136  
      8.124573  1.109593  8.785716    -0.001469   -0.005228    0.004136  
      4.399996  4.877379  5.220957     0.003585   -0.007492   -0.018027  
      4.322678  2.773144 10.946356     0.003585   -0.007492    0.018027  
      0.038659  6.598406  5.220957     0.003585    0.007492   -0.018027  
      8.684015  1.052118 10.946356     0.003585    0.007492    0.018027  
      2.372443  2.124064  1.739431     0.015759    0.015682   -0.001735  
      6.350230  5.526460  7.464830     0.015759    0.015682    0.001735  
      6.733780  1.701198  1.739431     0.015759   -0.015682   -0.001735  
      1.988894  5.949326  7.464830     0.015759   -0.015682    0.001735  
      2.811679  6.048306  0.951557     0.048628   -0.038821   -0.001531  
      5.910995  1.602218  6.676955     0.048628   -0.038821    0.001531  
      7.173016  5.427480  0.951557     0.048628    0.038821   -0.001531  
      1.549658  2.223044  6.676955     0.048628    0.038821    0.001531  
      4.707181  4.302981  4.136493    -0.007129    0.003274    0.030310  
      4.015493  3.347543  9.861892    -0.007129    0.003274   -0.030310  
      0.345844  7.172805  4.136493    -0.007129   -0.003274    0.030310  
      8.376830  0.477719  9.861892    -0.007129   -0.003274   -0.030310  
      2.988324  1.397349  1.170667     0.000428    0.000569   -0.001654  
      5.734350  6.253175  6.896065     0.000428    0.000569    0.001654  
      7.349660  2.427913  1.170667     0.000428   -0.000569   -0.001654  
      1.373013  5.222611  6.896065     0.000428   -0.000569    0.001654  
      2.377273  5.572050  1.853153    -0.016993    0.009019   -0.006317  
      6.345400  2.078474  7.578551    -0.016993    0.009019    0.006317  
      6.738610  5.903736  1.853153    -0.016993   -0.009019   -0.006317  
      1.984064  1.746788  7.578551    -0.016993   -0.009019    0.006317  
      4.762692  3.195889  4.114365     0.003621    0.000979   -0.006477  
      3.959981  4.454636  9.839763     0.003621    0.000979    0.006477  
      0.401355  0.629373  4.114365     0.003621   -0.000979   -0.006477  
      8.321318  7.021150  9.839763     0.003621   -0.000979    0.006477  
      0.716092  4.851590  3.463003     0.163915   -0.056630   -0.072239  
      8.006581  2.798934  9.188402     0.163915   -0.056630    0.072239  
      5.077429  6.624195  3.463003     0.163915    0.056630   -0.072239  
      3.645245  1.026328  9.188402     0.163915    0.056630    0.072239  
      0.741173  3.152472  3.130741    -0.191152    0.143735   -0.169948  
      7.981501  4.498052  8.856139    -0.191152    0.143735    0.169948  
      5.102510  0.672790  3.130741    -0.191152   -0.143735   -0.169948  
      3.620164  6.977734  8.856139    -0.191152   -0.143735    0.169948  
      1.385738  3.727029  4.604545    -0.082118    0.245853    0.136209  
      7.336936  3.923495 10.329944    -0.082118    0.245853   -0.136209  
      5.747075  0.098233  4.604545    -0.082118   -0.245853    0.136209  
      2.975599  7.552291 10.329944    -0.082118   -0.245853   -0.136209  
      7.950181  4.680417  4.997469    -0.003548   -0.053263    0.071304  
      0.772493  2.970107 10.722868    -0.003548   -0.053263   -0.071304  
      3.588844  6.795369  4.997469    -0.003548    0.053263    0.071304  
      5.133830  0.855155 10.722868    -0.003548    0.053263   -0.071304  
      8.132399  3.031491  5.173692    -0.101413    0.061511    0.089040  
      0.590274  4.619033 10.899090    -0.101413    0.061511   -0.089040  
      3.771062  0.793771  5.173692    -0.101413   -0.061511    0.089040  
      4.951611  6.856753 10.899090    -0.101413   -0.061511   -0.089040  
      0.630904  3.881737  3.882366     0.026420   -0.046181   -0.004603  
      8.091770  3.768787  9.607764     0.026420   -0.046181    0.004603  
      4.992241  7.594049  3.882366     0.026420    0.046181   -0.004603  
      3.730432  0.056475  9.607764     0.026420    0.046181    0.004603  
      8.045811  3.792551  4.477018     0.027723   -0.033216   -0.013498  
      0.676863  3.857973 10.202416     0.027723   -0.033216    0.013498  
      3.684474  0.032711  4.477018     0.027723    0.033216   -0.013498  
      5.038200  7.617813 10.202416     0.027723    0.033216    0.013498  
      4.723729  3.820327  1.265207    -0.001609    0.001432   -0.001810  
      3.998945  3.830197  6.990605    -0.001609    0.001432    0.001810  
      0.362392  0.004935  1.265207    -0.001609   -0.001432   -0.001810  
      8.360281  7.645589  6.990605    -0.001609   -0.001432    0.001810  

  37 f  =   49.416179 THz   310.491013 2PiTHz 1648.346270 cm-1   204.368964 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.041208   -0.075983   -0.015778  
      5.851736  4.410083  7.778322    -0.041208   -0.075983    0.015778  
      7.232275  0.584821  2.052923     0.041208   -0.075983    0.015778  
      1.490399  7.065702  7.778322     0.041208   -0.075983   -0.015778  
      1.178486  1.789068  2.037196    -0.060984   -0.025790    0.015472  
      7.544188  5.861456  7.762595    -0.060984   -0.025790   -0.015472  
      5.539823  2.036194  2.037196     0.060984   -0.025790   -0.015472  
      3.182851  5.614330  7.762595     0.060984   -0.025790    0.015472  
      3.887500  5.580352  0.479053    -0.060317    0.031948    0.018990  
      4.835174  2.070172  6.204451    -0.060317    0.031948   -0.018990  
      8.248836  5.895434  0.479053     0.060317    0.031948   -0.018990  
      0.473837  1.755090  6.204451     0.060317    0.031948    0.018990  
      2.199211  7.041830  0.443829    -0.035330    0.044720   -0.024420  
      6.523463  0.608693  6.169228    -0.035330    0.044720    0.024420  
      6.560548  4.433955  0.443829     0.035330    0.044720    0.024420  
      2.162126  3.216569  6.169228     0.035330    0.044720   -0.024420  
      4.959438  4.934854  3.060318    -0.010882   -0.031839    0.069341  
      3.763236  2.715669  8.785716    -0.010882   -0.031839   -0.069341  
      0.598101  6.540931  3.060318     0.010882   -0.031839   -0.069341  
      8.124573  1.109593  8.785716     0.010882   -0.031839    0.069341  
      4.399996  4.877379  5.220957    -0.022392    0.037531    0.085941  
      4.322678  2.773144 10.946356    -0.022392    0.037531   -0.085941  
      0.038659  6.598406  5.220957     0.022392    0.037531   -0.085941  
      8.684015  1.052118 10.946356     0.022392    0.037531    0.085941  
      2.372443  2.124064  1.739431     0.122742    0.113297    0.003060  
      6.350230  5.526460  7.464830     0.122742    0.113297   -0.003060  
      6.733780  1.701198  1.739431    -0.122742    0.113297   -0.003060  
      1.988894  5.949326  7.464830    -0.122742    0.113297    0.003060  
      2.811679  6.048306  0.951557     0.106728   -0.092220    0.004472  
      5.910995  1.602218  6.676955     0.106728   -0.092220   -0.004472  
      7.173016  5.427480  0.951557    -0.106728   -0.092220   -0.004472  
      1.549658  2.223044  6.676955    -0.106728   -0.092220    0.004472  
      4.707181  4.302981  4.136493     0.045708   -0.004644   -0.183277  
      4.015493  3.347543  9.861892     0.045708   -0.004644    0.183277  
      0.345844  7.172805  4.136493    -0.045708   -0.004644    0.183277  
      8.376830  0.477719  9.861892    -0.045708   -0.004644   -0.183277  
      2.988324  1.397349  1.170667    -0.015433   -0.007146   -0.004840  
      5.734350  6.253175  6.896065    -0.015433   -0.007146    0.004840  
      7.349660  2.427913  1.170667     0.015433   -0.007146    0.004840  
      1.373013  5.222611  6.896065     0.015433   -0.007146   -0.004840  
      2.377273  5.572050  1.853153    -0.004067    0.004241    0.001211  
      6.345400  2.078474  7.578551    -0.004067    0.004241   -0.001211  
      6.738610  5.903736  1.853153     0.004067    0.004241   -0.001211  
      1.984064  1.746788  7.578551     0.004067    0.004241    0.001211  
      4.762692  3.195889  4.114365    -0.005214   -0.004029    0.019200  
      3.959981  4.454636  9.839763    -0.005214   -0.004029   -0.019200  
      0.401355  0.629373  4.114365     0.005214   -0.004029   -0.019200  
      8.321318  7.021150  9.839763     0.005214   -0.004029    0.019200  
      0.716092  4.851590  3.463003     0.161439   -0.021494   -0.009036  
      8.006581  2.798934  9.188402     0.161439   -0.021494    0.009036  
      5.077429  6.624195  3.463003    -0.161439   -0.021494    0.009036  
      3.645245  1.026328  9.188402    -0.161439   -0.021494   -0.009036  
      0.741173  3.152472  3.130741    -0.151458    0.087517   -0.109593  
      7.981501  4.498052  8.856139    -0.151458    0.087517    0.109593  
      5.102510  0.672790  3.130741     0.151458    0.087517    0.109593  
      3.620164  6.977734  8.856139     0.151458    0.087517   -0.109593  
      1.385738  3.727029  4.604545    -0.013883    0.219310    0.067812  
      7.336936  3.923495 10.329944    -0.013883    0.219310   -0.067812  
      5.747075  0.098233  4.604545     0.013883    0.219310   -0.067812  
      2.975599  7.552291 10.329944     0.013883    0.219310    0.067812  
      7.950181  4.680417  4.997469     0.054160    0.014601   -0.028278  
      0.772493  2.970107 10.722868     0.054160    0.014601    0.028278  
      3.588844  6.795369  4.997469    -0.054160    0.014601    0.028278  
      5.133830  0.855155 10.722868    -0.054160    0.014601   -0.028278  
      8.132399  3.031491  5.173692    -0.017406   -0.013467   -0.005867  
      0.590274  4.619033 10.899090    -0.017406   -0.013467    0.005867  
      3.771062  0.793771  5.173692     0.017406   -0.013467    0.005867  
      4.951611  6.856753 10.899090     0.017406   -0.013467   -0.005867  
      0.630904  3.881737  3.882366    -0.000557   -0.039903    0.012708  
      8.091770  3.768787  9.607764    -0.000557   -0.039903   -0.012708  
      4.992241  7.594049  3.882366     0.000557   -0.039903   -0.012708  
      3.730432  0.056475  9.607764     0.000557   -0.039903    0.012708  
      8.045811  3.792551  4.477018    -0.008102   -0.028112    0.009365  
      0.676863  3.857973 10.202416    -0.008102   -0.028112   -0.009365  
      3.684474  0.032711  4.477018     0.008102   -0.028112   -0.009365  
      5.038200  7.617813 10.202416     0.008102   -0.028112    0.009365  
      4.723729  3.820327  1.265207     0.000329   -0.000868    0.000760  
      3.998945  3.830197  6.990605     0.000329   -0.000868   -0.000760  
      0.362392  0.004935  1.265207    -0.000329   -0.000868   -0.000760  
      8.360281  7.645589  6.990605    -0.000329   -0.000868    0.000760  

  38 f  =   49.368368 THz   310.190604 2PiTHz 1646.751446 cm-1   204.171231 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.029941   -0.058564   -0.016770  
      5.851736  4.410083  7.778322     0.029941    0.058564   -0.016770  
      7.232275  0.584821  2.052923     0.029941   -0.058564    0.016770  
      1.490399  7.065702  7.778322    -0.029941    0.058564    0.016770  
      1.178486  1.789068  2.037196    -0.060029   -0.022524    0.007393  
      7.544188  5.861456  7.762595     0.060029    0.022524    0.007393  
      5.539823  2.036194  2.037196     0.060029   -0.022524   -0.007393  
      3.182851  5.614330  7.762595    -0.060029    0.022524   -0.007393  
      3.887500  5.580352  0.479053    -0.028100    0.016545    0.008638  
      4.835174  2.070172  6.204451     0.028100   -0.016545    0.008638  
      8.248836  5.895434  0.479053     0.028100    0.016545   -0.008638  
      0.473837  1.755090  6.204451    -0.028100   -0.016545   -0.008638  
      2.199211  7.041830  0.443829    -0.016071    0.016282   -0.014636  
      6.523463  0.608693  6.169228     0.016071   -0.016282   -0.014636  
      6.560548  4.433955  0.443829     0.016071    0.016282    0.014636  
      2.162126  3.216569  6.169228    -0.016071   -0.016282    0.014636  
      4.959438  4.934854  3.060318     0.001596    0.010178   -0.021193  
      3.763236  2.715669  8.785716    -0.001596   -0.010178   -0.021193  
      0.598101  6.540931  3.060318    -0.001596    0.010178    0.021193  
      8.124573  1.109593  8.785716     0.001596   -0.010178    0.021193  
      4.399996  4.877379  5.220957     0.003672   -0.011920   -0.023616  
      4.322678  2.773144 10.946356    -0.003672    0.011920   -0.023616  
      0.038659  6.598406  5.220957    -0.003672   -0.011920    0.023616  
      8.684015  1.052118 10.946356     0.003672    0.011920    0.023616  
      2.372443  2.124064  1.739431     0.101911    0.098924    0.008528  
      6.350230  5.526460  7.464830    -0.101911   -0.098924    0.008528  
      6.733780  1.701198  1.739431    -0.101911    0.098924   -0.008528  
      1.988894  5.949326  7.464830     0.101911   -0.098924   -0.008528  
      2.811679  6.048306  0.951557     0.048386   -0.042274    0.004540  
      5.910995  1.602218  6.676955    -0.048386    0.042274    0.004540  
      7.173016  5.427480  0.951557    -0.048386   -0.042274   -0.004540  
      1.549658  2.223044  6.676955     0.048386    0.042274   -0.004540  
      4.707181  4.302981  4.136493    -0.012560    0.005528    0.054339  
      4.015493  3.347543  9.861892     0.012560   -0.005528    0.054339  
      0.345844  7.172805  4.136493     0.012560    0.005528   -0.054339  
      8.376830  0.477719  9.861892    -0.012560   -0.005528   -0.054339  
      2.988324  1.397349  1.170667    -0.018593   -0.012113    0.001017  
      5.734350  6.253175  6.896065     0.018593    0.012113    0.001017  
      7.349660  2.427913  1.170667     0.018593   -0.012113   -0.001017  
      1.373013  5.222611  6.896065    -0.018593    0.012113   -0.001017  
      2.377273  5.572050  1.853153    -0.001610    0.001308    0.001639  
      6.345400  2.078474  7.578551     0.001610   -0.001308    0.001639  
      6.738610  5.903736  1.853153     0.001610    0.001308   -0.001639  
      1.984064  1.746788  7.578551    -0.001610   -0.001308   -0.001639  
      4.762692  3.195889  4.114365     0.004675    0.002671   -0.015163  
      3.959981  4.454636  9.839763    -0.004675   -0.002671   -0.015163  
      0.401355  0.629373  4.114365    -0.004675    0.002671    0.015163  
      8.321318  7.021150  9.839763     0.004675   -0.002671    0.015163  
      0.716092  4.851590  3.463003    -0.154116   -0.031807   -0.121168  
      8.006581  2.798934  9.188402     0.154116    0.031807   -0.121168  
      5.077429  6.624195  3.463003     0.154116   -0.031807    0.121168  
      3.645245  1.026328  9.188402    -0.154116    0.031807    0.121168  
      0.741173  3.152472  3.130741     0.253886   -0.013526    0.041064  
      7.981501  4.498052  8.856139    -0.253886    0.013526    0.041064  
      5.102510  0.672790  3.130741    -0.253886   -0.013526   -0.041064  
      3.620164  6.977734  8.856139     0.253886    0.013526   -0.041064  
      1.385738  3.727029  4.604545     0.024632   -0.288030   -0.084836  
      7.336936  3.923495 10.329944    -0.024632    0.288030   -0.084836  
      5.747075  0.098233  4.604545    -0.024632   -0.288030    0.084836  
      2.975599  7.552291 10.329944     0.024632    0.288030    0.084836  
      7.950181  4.680417  4.997469    -0.070309   -0.025051    0.044956  
      0.772493  2.970107 10.722868     0.070309    0.025051    0.044956  
      3.588844  6.795369  4.997469     0.070309   -0.025051   -0.044956  
      5.133830  0.855155 10.722868    -0.070309    0.025051   -0.044956  
      8.132399  3.031491  5.173692     0.015160    0.025256    0.017155  
      0.590274  4.619033 10.899090    -0.015160   -0.025256    0.017155  
      3.771062  0.793771  5.173692    -0.015160    0.025256   -0.017155  
      4.951611  6.856753 10.899090     0.015160   -0.025256   -0.017155  
      0.630904  3.881737  3.882366    -0.019995    0.048226    0.026895  
      8.091770  3.768787  9.607764     0.019995   -0.048226    0.026895  
      4.992241  7.594049  3.882366     0.019995    0.048226   -0.026895  
      3.730432  0.056475  9.607764    -0.019995   -0.048226   -0.026895  
      8.045811  3.792551  4.477018     0.004904    0.031714   -0.003065  
      0.676863  3.857973 10.202416    -0.004904   -0.031714   -0.003065  
      3.684474  0.032711  4.477018    -0.004904    0.031714    0.003065  
      5.038200  7.617813 10.202416     0.004904   -0.031714    0.003065  
      4.723729  3.820327  1.265207    -0.002154   -0.002024   -0.000917  
      3.998945  3.830197  6.990605     0.002154    0.002024   -0.000917  
      0.362392  0.004935  1.265207     0.002154   -0.002024    0.000917  
      8.360281  7.645589  6.990605    -0.002154    0.002024    0.000917  

  39 f  =   49.067733 THz   308.301660 2PiTHz 1636.723349 cm-1   202.927905 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.008982    0.029837    0.009002  
      5.851736  4.410083  7.778322    -0.008982   -0.029837    0.009002  
      7.232275  0.584821  2.052923     0.008982   -0.029837    0.009002  
      1.490399  7.065702  7.778322    -0.008982    0.029837    0.009002  
      1.178486  1.789068  2.037196     0.019300    0.012339   -0.002820  
      7.544188  5.861456  7.762595    -0.019300   -0.012339   -0.002820  
      5.539823  2.036194  2.037196     0.019300   -0.012339   -0.002820  
      3.182851  5.614330  7.762595    -0.019300    0.012339   -0.002820  
      3.887500  5.580352  0.479053    -0.007629    0.005014    0.005219  
      4.835174  2.070172  6.204451     0.007629   -0.005014    0.005219  
      8.248836  5.895434  0.479053    -0.007629   -0.005014    0.005219  
      0.473837  1.755090  6.204451     0.007629    0.005014    0.005219  
      2.199211  7.041830  0.443829     0.004030   -0.003442   -0.003756  
      6.523463  0.608693  6.169228    -0.004030    0.003442   -0.003756  
      6.560548  4.433955  0.443829     0.004030    0.003442   -0.003756  
      2.162126  3.216569  6.169228    -0.004030   -0.003442   -0.003756  
      4.959438  4.934854  3.060318     0.004662    0.012622   -0.044114  
      3.763236  2.715669  8.785716    -0.004662   -0.012622   -0.044114  
      0.598101  6.540931  3.060318     0.004662   -0.012622   -0.044114  
      8.124573  1.109593  8.785716    -0.004662    0.012622   -0.044114  
      4.399996  4.877379  5.220957     0.010797   -0.022963   -0.035593  
      4.322678  2.773144 10.946356    -0.010797    0.022963   -0.035593  
      0.038659  6.598406  5.220957     0.010797    0.022963   -0.035593  
      8.684015  1.052118 10.946356    -0.010797   -0.022963   -0.035593  
      2.372443  2.124064  1.739431    -0.037080   -0.051757   -0.007656  
      6.350230  5.526460  7.464830     0.037080    0.051757   -0.007656  
      6.733780  1.701198  1.739431    -0.037080    0.051757   -0.007656  
      1.988894  5.949326  7.464830     0.037080   -0.051757   -0.007656  
      2.811679  6.048306  0.951557     0.008603   -0.007693   -0.000979  
      5.910995  1.602218  6.676955    -0.008603    0.007693   -0.000979  
      7.173016  5.427480  0.951557     0.008603    0.007693   -0.000979  
      1.549658  2.223044  6.676955    -0.008603   -0.007693   -0.000979  
      4.707181  4.302981  4.136493    -0.023322    0.008708    0.096132  
      4.015493  3.347543  9.861892     0.023322   -0.008708    0.096132  
      0.345844  7.172805  4.136493    -0.023322   -0.008708    0.096132  
      8.376830  0.477719  9.861892     0.023322    0.008708    0.096132  
      2.988324  1.397349  1.170667     0.020510    0.010120   -0.004969  
      5.734350  6.253175  6.896065    -0.020510   -0.010120   -0.004969  
      7.349660  2.427913  1.170667     0.020510   -0.010120   -0.004969  
      1.373013  5.222611  6.896065    -0.020510    0.010120   -0.004969  
      2.377273  5.572050  1.853153    -0.000227    0.005563    0.001719  
      6.345400  2.078474  7.578551     0.000227   -0.005563    0.001719  
      6.738610  5.903736  1.853153    -0.000227   -0.005563    0.001719  
      1.984064  1.746788  7.578551     0.000227    0.005563    0.001719  
      4.762692  3.195889  4.114365     0.006905    0.006287   -0.023925  
      3.959981  4.454636  9.839763    -0.006905   -0.006287   -0.023925  
      0.401355  0.629373  4.114365     0.006905   -0.006287   -0.023925  
      8.321318  7.021150  9.839763    -0.006905    0.006287   -0.023925  
      0.716092  4.851590  3.463003     0.103566    0.095439    0.236122  
      8.006581  2.798934  9.188402    -0.103566   -0.095439    0.236122  
      5.077429  6.624195  3.463003     0.103566   -0.095439    0.236122  
      3.645245  1.026328  9.188402    -0.103566    0.095439    0.236122  
      0.741173  3.152472  3.130741    -0.177799   -0.101385    0.077731  
      7.981501  4.498052  8.856139     0.177799    0.101385    0.077731  
      5.102510  0.672790  3.130741    -0.177799    0.101385    0.077731  
      3.620164  6.977734  8.856139     0.177799   -0.101385    0.077731  
      1.385738  3.727029  4.604545     0.049558    0.213857   -0.018399  
      7.336936  3.923495 10.329944    -0.049558   -0.213857   -0.018399  
      5.747075  0.098233  4.604545     0.049558   -0.213857   -0.018399  
      2.975599  7.552291 10.329944    -0.049558    0.213857   -0.018399  
      7.950181  4.680417  4.997469     0.088580    0.081379   -0.128118  
      0.772493  2.970107 10.722868    -0.088580   -0.081379   -0.128118  
      3.588844  6.795369  4.997469     0.088580   -0.081379   -0.128118  
      5.133830  0.855155 10.722868    -0.088580    0.081379   -0.128118  
      8.132399  3.031491  5.173692     0.066385   -0.090868   -0.098946  
      0.590274  4.619033 10.899090    -0.066385    0.090868   -0.098946  
      3.771062  0.793771  5.173692     0.066385    0.090868   -0.098946  
      4.951611  6.856753 10.899090    -0.066385   -0.090868   -0.098946  
      0.630904  3.881737  3.882366     0.000668   -0.035538   -0.024270  
      8.091770  3.768787  9.607764    -0.000668    0.035538   -0.024270  
      4.992241  7.594049  3.882366     0.000668    0.035538   -0.024270  
      3.730432  0.056475  9.607764    -0.000668   -0.035538   -0.024270  
      8.045811  3.792551  4.477018    -0.034249   -0.013272    0.016474  
      0.676863  3.857973 10.202416     0.034249    0.013272    0.016474  
      3.684474  0.032711  4.477018    -0.034249    0.013272    0.016474  
      5.038200  7.617813 10.202416     0.034249   -0.013272    0.016474  
      4.723729  3.820327  1.265207     0.000310   -0.002365   -0.003028  
      3.998945  3.830197  6.990605    -0.000310    0.002365   -0.003028  
      0.362392  0.004935  1.265207     0.000310    0.002365   -0.003028  
      8.360281  7.645589  6.990605    -0.000310   -0.002365   -0.003028  

  40 f  =   49.063148 THz   308.272852 2PiTHz 1636.570414 cm-1   202.908944 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.010720   -0.025868   -0.006372  
      5.851736  4.410083  7.778322    -0.010720   -0.025868    0.006372  
      7.232275  0.584821  2.052923    -0.010720    0.025868   -0.006372  
      1.490399  7.065702  7.778322    -0.010720    0.025868    0.006372  
      1.178486  1.789068  2.037196    -0.024046   -0.010103    0.006030  
      7.544188  5.861456  7.762595    -0.024046   -0.010103   -0.006030  
      5.539823  2.036194  2.037196    -0.024046    0.010103    0.006030  
      3.182851  5.614330  7.762595    -0.024046    0.010103   -0.006030  
      3.887500  5.580352  0.479053    -0.024251    0.014224    0.007292  
      4.835174  2.070172  6.204451    -0.024251    0.014224   -0.007292  
      8.248836  5.895434  0.479053    -0.024251   -0.014224    0.007292  
      0.473837  1.755090  6.204451    -0.024251   -0.014224   -0.007292  
      2.199211  7.041830  0.443829    -0.007998    0.017172   -0.014631  
      6.523463  0.608693  6.169228    -0.007998    0.017172    0.014631  
      6.560548  4.433955  0.443829    -0.007998   -0.017172   -0.014631  
      2.162126  3.216569  6.169228    -0.007998   -0.017172    0.014631  
      4.959438  4.934854  3.060318    -0.007109   -0.018352    0.055289  
      3.763236  2.715669  8.785716    -0.007109   -0.018352   -0.055289  
      0.598101  6.540931  3.060318    -0.007109    0.018352    0.055289  
      8.124573  1.109593  8.785716    -0.007109    0.018352   -0.055289  
      4.399996  4.877379  5.220957    -0.013376    0.027792    0.048752  
      4.322678  2.773144 10.946356    -0.013376    0.027792   -0.048752  
      0.038659  6.598406  5.220957    -0.013376   -0.027792    0.048752  
      8.684015  1.052118 10.946356    -0.013376   -0.027792   -0.048752  
      2.372443  2.124064  1.739431     0.041584    0.043146    0.005408  
      6.350230  5.526460  7.464830     0.041584    0.043146   -0.005408  
      6.733780  1.701198  1.739431     0.041584   -0.043146    0.005408  
      1.988894  5.949326  7.464830     0.041584   -0.043146   -0.005408  
      2.811679  6.048306  0.951557     0.046967   -0.043062    0.007403  
      5.910995  1.602218  6.676955     0.046967   -0.043062   -0.007403  
      7.173016  5.427480  0.951557     0.046967    0.043062    0.007403  
      1.549658  2.223044  6.676955     0.046967    0.043062   -0.007403  
      4.707181  4.302981  4.136493     0.030637   -0.008470   -0.124175  
      4.015493  3.347543  9.861892     0.030637   -0.008470    0.124175  
      0.345844  7.172805  4.136493     0.030637    0.008470   -0.124175  
      8.376830  0.477719  9.861892     0.030637    0.008470    0.124175  
      2.988324  1.397349  1.170667    -0.010502   -0.002804   -0.002075  
      5.734350  6.253175  6.896065    -0.010502   -0.002804    0.002075  
      7.349660  2.427913  1.170667    -0.010502    0.002804   -0.002075  
      1.373013  5.222611  6.896065    -0.010502    0.002804    0.002075  
      2.377273  5.572050  1.853153    -0.012835    0.006774    0.000623  
      6.345400  2.078474  7.578551    -0.012835    0.006774   -0.000623  
      6.738610  5.903736  1.853153    -0.012835   -0.006774    0.000623  
      1.984064  1.746788  7.578551    -0.012835   -0.006774   -0.000623  
      4.762692  3.195889  4.114365    -0.006809   -0.006380    0.024337  
      3.959981  4.454636  9.839763    -0.006809   -0.006380   -0.024337  
      0.401355  0.629373  4.114365    -0.006809    0.006380    0.024337  
      8.321318  7.021150  9.839763    -0.006809    0.006380   -0.024337  
      0.716092  4.851590  3.463003    -0.094132   -0.095535   -0.229536  
      8.006581  2.798934  9.188402    -0.094132   -0.095535    0.229536  
      5.077429  6.624195  3.463003    -0.094132    0.095535   -0.229536  
      3.645245  1.026328  9.188402    -0.094132    0.095535    0.229536  
      0.741173  3.152472  3.130741     0.163777    0.102637   -0.080275  
      7.981501  4.498052  8.856139     0.163777    0.102637    0.080275  
      5.102510  0.672790  3.130741     0.163777   -0.102637   -0.080275  
      3.620164  6.977734  8.856139     0.163777   -0.102637    0.080275  
      1.385738  3.727029  4.604545    -0.052147   -0.196242    0.023044  
      7.336936  3.923495 10.329944    -0.052147   -0.196242   -0.023044  
      5.747075  0.098233  4.604545    -0.052147    0.196242    0.023044  
      2.975599  7.552291 10.329944    -0.052147    0.196242   -0.023044  
      7.950181  4.680417  4.997469    -0.088862   -0.082735    0.129194  
      0.772493  2.970107 10.722868    -0.088862   -0.082735   -0.129194  
      3.588844  6.795369  4.997469    -0.088862    0.082735    0.129194  
      5.133830  0.855155 10.722868    -0.088862    0.082735   -0.129194  
      8.132399  3.031491  5.173692    -0.074341    0.090425    0.102050  
      0.590274  4.619033 10.899090    -0.074341    0.090425   -0.102050  
      3.771062  0.793771  5.173692    -0.074341   -0.090425    0.102050  
      4.951611  6.856753 10.899090    -0.074341   -0.090425   -0.102050  
      0.630904  3.881737  3.882366     0.001488    0.033324    0.020684  
      8.091770  3.768787  9.607764     0.001488    0.033324   -0.020684  
      4.992241  7.594049  3.882366     0.001488   -0.033324    0.020684  
      3.730432  0.056475  9.607764     0.001488   -0.033324   -0.020684  
      8.045811  3.792551  4.477018     0.036108    0.012283   -0.017067  
      0.676863  3.857973 10.202416     0.036108    0.012283    0.017067  
      3.684474  0.032711  4.477018     0.036108   -0.012283   -0.017067  
      5.038200  7.617813 10.202416     0.036108   -0.012283    0.017067  
      4.723729  3.820327  1.265207    -0.003392   -0.000317   -0.002676  
      3.998945  3.830197  6.990605    -0.003392   -0.000317    0.002676  
      0.362392  0.004935  1.265207    -0.003392    0.000317   -0.002676  
      8.360281  7.645589  6.990605    -0.003392    0.000317    0.002676  

  41 f  =   49.021461 THz   308.010926 2PiTHz 1635.179893 cm-1   202.736541 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.042069    0.086448    0.024141  
      5.851736  4.410083  7.778322     0.042069    0.086448   -0.024141  
      7.232275  0.584821  2.052923    -0.042069    0.086448   -0.024141  
      1.490399  7.065702  7.778322    -0.042069    0.086448    0.024141  
      1.178486  1.789068  2.037196     0.073058    0.031923   -0.015132  
      7.544188  5.861456  7.762595     0.073058    0.031923    0.015132  
      5.539823  2.036194  2.037196    -0.073058    0.031923    0.015132  
      3.182851  5.614330  7.762595    -0.073058    0.031923   -0.015132  
      3.887500  5.580352  0.479053    -0.011187    0.004588    0.005661  
      4.835174  2.070172  6.204451    -0.011187    0.004588   -0.005661  
      8.248836  5.895434  0.479053     0.011187    0.004588   -0.005661  
      0.473837  1.755090  6.204451     0.011187    0.004588    0.005661  
      2.199211  7.041830  0.443829     0.000522    0.000388   -0.004965  
      6.523463  0.608693  6.169228     0.000522    0.000388    0.004965  
      6.560548  4.433955  0.443829    -0.000522    0.000388    0.004965  
      2.162126  3.216569  6.169228    -0.000522    0.000388   -0.004965  
      4.959438  4.934854  3.060318     0.003834    0.005881   -0.004214  
      3.763236  2.715669  8.785716     0.003834    0.005881    0.004214  
      0.598101  6.540931  3.060318    -0.003834    0.005881    0.004214  
      8.124573  1.109593  8.785716    -0.003834    0.005881   -0.004214  
      4.399996  4.877379  5.220957     0.008288   -0.009005   -0.029257  
      4.322678  2.773144 10.946356     0.008288   -0.009005    0.029257  
      0.038659  6.598406  5.220957    -0.008288   -0.009005    0.029257  
      8.684015  1.052118 10.946356    -0.008288   -0.009005   -0.029257  
      2.372443  2.124064  1.739431    -0.139194   -0.143535   -0.012554  
      6.350230  5.526460  7.464830    -0.139194   -0.143535    0.012554  
      6.733780  1.701198  1.739431     0.139194   -0.143535    0.012554  
      1.988894  5.949326  7.464830     0.139194   -0.143535   -0.012554  
      2.811679  6.048306  0.951557     0.018784   -0.015760   -0.001584  
      5.910995  1.602218  6.676955     0.018784   -0.015760    0.001584  
      7.173016  5.427480  0.951557    -0.018784   -0.015760    0.001584  
      1.549658  2.223044  6.676955    -0.018784   -0.015760   -0.001584  
      4.707181  4.302981  4.136493    -0.011463    0.000933    0.040315  
      4.015493  3.347543  9.861892    -0.011463    0.000933   -0.040315  
      0.345844  7.172805  4.136493     0.011463    0.000933   -0.040315  
      8.376830  0.477719  9.861892     0.011463    0.000933    0.040315  
      2.988324  1.397349  1.170667     0.035762    0.021881   -0.003602  
      5.734350  6.253175  6.896065     0.035762    0.021881    0.003602  
      7.349660  2.427913  1.170667    -0.035762    0.021881    0.003602  
      1.373013  5.222611  6.896065    -0.035762    0.021881   -0.003602  
      2.377273  5.572050  1.853153    -0.010827    0.014602    0.002219  
      6.345400  2.078474  7.578551    -0.010827    0.014602   -0.002219  
      6.738610  5.903736  1.853153     0.010827    0.014602   -0.002219  
      1.984064  1.746788  7.578551     0.010827    0.014602    0.002219  
      4.762692  3.195889  4.114365    -0.002565    0.000248    0.005446  
      3.959981  4.454636  9.839763    -0.002565    0.000248   -0.005446  
      0.401355  0.629373  4.114365     0.002565    0.000248   -0.005446  
      8.321318  7.021150  9.839763     0.002565    0.000248    0.005446  
      0.716092  4.851590  3.463003     0.064191    0.099646    0.241837  
      8.006581  2.798934  9.188402     0.064191    0.099646   -0.241837  
      5.077429  6.624195  3.463003    -0.064191    0.099646   -0.241837  
      3.645245  1.026328  9.188402    -0.064191    0.099646    0.241837  
      0.741173  3.152472  3.130741    -0.170251   -0.123053    0.102803  
      7.981501  4.498052  8.856139    -0.170251   -0.123053   -0.102803  
      5.102510  0.672790  3.130741     0.170251   -0.123053   -0.102803  
      3.620164  6.977734  8.856139     0.170251   -0.123053    0.102803  
      1.385738  3.727029  4.604545     0.035821    0.173047   -0.011216  
      7.336936  3.923495 10.329944     0.035821    0.173047    0.011216  
      5.747075  0.098233  4.604545    -0.035821    0.173047    0.011216  
      2.975599  7.552291 10.329944    -0.035821    0.173047   -0.011216  
      7.950181  4.680417  4.997469     0.068019    0.057216   -0.088324  
      0.772493  2.970107 10.722868     0.068019    0.057216    0.088324  
      3.588844  6.795369  4.997469    -0.068019    0.057216    0.088324  
      5.133830  0.855155 10.722868    -0.068019    0.057216   -0.088324  
      8.132399  3.031491  5.173692     0.040638   -0.062346   -0.068973  
      0.590274  4.619033 10.899090     0.040638   -0.062346    0.068973  
      3.771062  0.793771  5.173692    -0.040638   -0.062346    0.068973  
      4.951611  6.856753 10.899090    -0.040638   -0.062346   -0.068973  
      0.630904  3.881737  3.882366     0.008115   -0.024196   -0.042512  
      8.091770  3.768787  9.607764     0.008115   -0.024196    0.042512  
      4.992241  7.594049  3.882366    -0.008115   -0.024196    0.042512  
      3.730432  0.056475  9.607764    -0.008115   -0.024196   -0.042512  
      8.045811  3.792551  4.477018    -0.019962   -0.012872    0.005470  
      0.676863  3.857973 10.202416    -0.019962   -0.012872   -0.005470  
      3.684474  0.032711  4.477018     0.019962   -0.012872   -0.005470  
      5.038200  7.617813 10.202416     0.019962   -0.012872    0.005470  
      4.723729  3.820327  1.265207     0.002394    0.003158   -0.004871  
      3.998945  3.830197  6.990605     0.002394    0.003158    0.004871  
      0.362392  0.004935  1.265207    -0.002394    0.003158    0.004871  
      8.360281  7.645589  6.990605    -0.002394    0.003158   -0.004871  

  42 f  =   48.227021 THz   303.019312 2PiTHz 1608.680227 cm-1   199.451000 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.061039    0.113238    0.029119  
      5.851736  4.410083  7.778322    -0.061039   -0.113238    0.029119  
      7.232275  0.584821  2.052923    -0.061039    0.113238   -0.029119  
      1.490399  7.065702  7.778322     0.061039   -0.113238   -0.029119  
      1.178486  1.789068  2.037196     0.088438    0.033200   -0.017891  
      7.544188  5.861456  7.762595    -0.088438   -0.033200   -0.017891  
      5.539823  2.036194  2.037196    -0.088438    0.033200    0.017891  
      3.182851  5.614330  7.762595     0.088438   -0.033200    0.017891  
      3.887500  5.580352  0.479053     0.062328   -0.029461   -0.022125  
      4.835174  2.070172  6.204451    -0.062328    0.029461   -0.022125  
      8.248836  5.895434  0.479053    -0.062328   -0.029461    0.022125  
      0.473837  1.755090  6.204451     0.062328    0.029461    0.022125  
      2.199211  7.041830  0.443829     0.035498   -0.044229    0.014992  
      6.523463  0.608693  6.169228    -0.035498    0.044229    0.014992  
      6.560548  4.433955  0.443829    -0.035498   -0.044229   -0.014992  
      2.162126  3.216569  6.169228     0.035498    0.044229   -0.014992  
      4.959438  4.934854  3.060318     0.005941    0.012280   -0.039586  
      3.763236  2.715669  8.785716    -0.005941   -0.012280   -0.039586  
      0.598101  6.540931  3.060318    -0.005941    0.012280    0.039586  
      8.124573  1.109593  8.785716     0.005941   -0.012280    0.039586  
      4.399996  4.877379  5.220957     0.010834   -0.023691   -0.033770  
      4.322678  2.773144 10.946356    -0.010834    0.023691   -0.033770  
      0.038659  6.598406  5.220957    -0.010834   -0.023691    0.033770  
      8.684015  1.052118 10.946356     0.010834    0.023691    0.033770  
      2.372443  2.124064  1.739431    -0.181955   -0.175170   -0.010252  
      6.350230  5.526460  7.464830     0.181955    0.175170   -0.010252  
      6.733780  1.701198  1.739431     0.181955   -0.175170    0.010252  
      1.988894  5.949326  7.464830    -0.181955    0.175170    0.010252  
      2.811679  6.048306  0.951557    -0.111447    0.084851    0.007045  
      5.910995  1.602218  6.676955     0.111447   -0.084851    0.007045  
      7.173016  5.427480  0.951557     0.111447    0.084851   -0.007045  
      1.549658  2.223044  6.676955    -0.111447   -0.084851   -0.007045  
      4.707181  4.302981  4.136493    -0.022754    0.003364    0.093963  
      4.015493  3.347543  9.861892     0.022754   -0.003364    0.093963  
      0.345844  7.172805  4.136493     0.022754    0.003364   -0.093963  
      8.376830  0.477719  9.861892    -0.022754   -0.003364   -0.093963  
      2.988324  1.397349  1.170667     0.032554    0.022597   -0.003347  
      5.734350  6.253175  6.896065    -0.032554   -0.022597   -0.003347  
      7.349660  2.427913  1.170667    -0.032554    0.022597    0.003347  
      1.373013  5.222611  6.896065     0.032554   -0.022597    0.003347  
      2.377273  5.572050  1.853153     0.001251   -0.003313    0.004004  
      6.345400  2.078474  7.578551    -0.001251    0.003313    0.004004  
      6.738610  5.903736  1.853153    -0.001251   -0.003313   -0.004004  
      1.984064  1.746788  7.578551     0.001251    0.003313   -0.004004  
      4.762692  3.195889  4.114365     0.001050    0.003639   -0.013829  
      3.959981  4.454636  9.839763    -0.001050   -0.003639   -0.013829  
      0.401355  0.629373  4.114365    -0.001050    0.003639    0.013829  
      8.321318  7.021150  9.839763     0.001050   -0.003639    0.013829  
      0.716092  4.851590  3.463003    -0.020812   -0.028877   -0.067782  
      8.006581  2.798934  9.188402     0.020812    0.028877   -0.067782  
      5.077429  6.624195  3.463003     0.020812   -0.028877    0.067782  
      3.645245  1.026328  9.188402    -0.020812    0.028877    0.067782  
      0.741173  3.152472  3.130741     0.053319    0.030713   -0.023608  
      7.981501  4.498052  8.856139    -0.053319   -0.030713   -0.023608  
      5.102510  0.672790  3.130741    -0.053319    0.030713    0.023608  
      3.620164  6.977734  8.856139     0.053319   -0.030713    0.023608  
      1.385738  3.727029  4.604545    -0.026675   -0.050463    0.025863  
      7.336936  3.923495 10.329944     0.026675    0.050463    0.025863  
      5.747075  0.098233  4.604545     0.026675   -0.050463   -0.025863  
      2.975599  7.552291 10.329944    -0.026675    0.050463   -0.025863  
      7.950181  4.680417  4.997469    -0.092672   -0.114496    0.170309  
      0.772493  2.970107 10.722868     0.092672    0.114496    0.170309  
      3.588844  6.795369  4.997469     0.092672   -0.114496   -0.170309  
      5.133830  0.855155 10.722868    -0.092672    0.114496   -0.170309  
      8.132399  3.031491  5.173692    -0.103774    0.128042    0.140218  
      0.590274  4.619033 10.899090     0.103774   -0.128042    0.140218  
      3.771062  0.793771  5.173692     0.103774    0.128042   -0.140218  
      4.951611  6.856753 10.899090    -0.103774   -0.128042   -0.140218  
      0.630904  3.881737  3.882366     0.002786    0.004855   -0.029570  
      8.091770  3.768787  9.607764    -0.002786   -0.004855   -0.029570  
      4.992241  7.594049  3.882366    -0.002786    0.004855    0.029570  
      3.730432  0.056475  9.607764     0.002786   -0.004855    0.029570  
      8.045811  3.792551  4.477018     0.046745    0.003786   -0.039731  
      0.676863  3.857973 10.202416    -0.046745   -0.003786   -0.039731  
      3.684474  0.032711  4.477018    -0.046745    0.003786    0.039731  
      5.038200  7.617813 10.202416     0.046745   -0.003786    0.039731  
      4.723729  3.820327  1.265207    -0.000300    0.001262   -0.004352  
      3.998945  3.830197  6.990605     0.000300   -0.001262   -0.004352  
      0.362392  0.004935  1.265207     0.000300    0.001262    0.004352  
      8.360281  7.645589  6.990605    -0.000300   -0.001262    0.004352  

  43 f  =   48.060399 THz   301.972392 2PiTHz 1603.122299 cm-1   198.761904 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.002964   -0.005442   -0.001003  
      5.851736  4.410083  7.778322     0.002964    0.005442   -0.001003  
      7.232275  0.584821  2.052923     0.002964   -0.005442    0.001003  
      1.490399  7.065702  7.778322    -0.002964    0.005442    0.001003  
      1.178486  1.789068  2.037196    -0.001299    0.000753   -0.006372  
      7.544188  5.861456  7.762595     0.001299   -0.000753   -0.006372  
      5.539823  2.036194  2.037196     0.001299    0.000753    0.006372  
      3.182851  5.614330  7.762595    -0.001299   -0.000753    0.006372  
      3.887500  5.580352  0.479053    -0.076991    0.036505    0.032825  
      4.835174  2.070172  6.204451     0.076991   -0.036505    0.032825  
      8.248836  5.895434  0.479053     0.076991    0.036505   -0.032825  
      0.473837  1.755090  6.204451    -0.076991   -0.036505   -0.032825  
      2.199211  7.041830  0.443829    -0.046500    0.055032   -0.020145  
      6.523463  0.608693  6.169228     0.046500   -0.055032   -0.020145  
      6.560548  4.433955  0.443829     0.046500    0.055032    0.020145  
      2.162126  3.216569  6.169228    -0.046500   -0.055032    0.020145  
      4.959438  4.934854  3.060318     0.011835    0.022647   -0.022605  
      3.763236  2.715669  8.785716    -0.011835   -0.022647   -0.022605  
      0.598101  6.540931  3.060318    -0.011835    0.022647    0.022605  
      8.124573  1.109593  8.785716     0.011835   -0.022647    0.022605  
      4.399996  4.877379  5.220957     0.014628   -0.017243   -0.042887  
      4.322678  2.773144 10.946356    -0.014628    0.017243   -0.042887  
      0.038659  6.598406  5.220957    -0.014628   -0.017243    0.042887  
      8.684015  1.052118 10.946356     0.014628    0.017243    0.042887  
      2.372443  2.124064  1.739431    -0.000784    0.001780    0.001787  
      6.350230  5.526460  7.464830     0.000784   -0.001780    0.001787  
      6.733780  1.701198  1.739431     0.000784    0.001780   -0.001787  
      1.988894  5.949326  7.464830    -0.000784   -0.001780   -0.001787  
      2.811679  6.048306  0.951557     0.145510   -0.115400   -0.009079  
      5.910995  1.602218  6.676955    -0.145510    0.115400   -0.009079  
      7.173016  5.427480  0.951557    -0.145510   -0.115400    0.009079  
      1.549658  2.223044  6.676955     0.145510    0.115400    0.009079  
      4.707181  4.302981  4.136493    -0.025017   -0.004336    0.092214  
      4.015493  3.347543  9.861892     0.025017    0.004336    0.092214  
      0.345844  7.172805  4.136493     0.025017   -0.004336   -0.092214  
      8.376830  0.477719  9.861892    -0.025017    0.004336   -0.092214  
      2.988324  1.397349  1.170667     0.012774    0.008625    0.004011  
      5.734350  6.253175  6.896065    -0.012774   -0.008625    0.004011  
      7.349660  2.427913  1.170667    -0.012774    0.008625   -0.004011  
      1.373013  5.222611  6.896065     0.012774   -0.008625   -0.004011  
      2.377273  5.572050  1.853153    -0.023927    0.027090   -0.003720  
      6.345400  2.078474  7.578551     0.023927   -0.027090   -0.003720  
      6.738610  5.903736  1.853153     0.023927    0.027090    0.003720  
      1.984064  1.746788  7.578551    -0.023927   -0.027090    0.003720  
      4.762692  3.195889  4.114365    -0.003917   -0.001681   -0.001584  
      3.959981  4.454636  9.839763     0.003917    0.001681   -0.001584  
      0.401355  0.629373  4.114365     0.003917   -0.001681    0.001584  
      8.321318  7.021150  9.839763    -0.003917    0.001681    0.001584  
      0.716092  4.851590  3.463003     0.052840    0.113238    0.239578  
      8.006581  2.798934  9.188402    -0.052840   -0.113238    0.239578  
      5.077429  6.624195  3.463003    -0.052840    0.113238   -0.239578  
      3.645245  1.026328  9.188402     0.052840   -0.113238   -0.239578  
      0.741173  3.152472  3.130741     0.010439   -0.175487    0.148403  
      7.981501  4.498052  8.856139    -0.010439    0.175487    0.148403  
      5.102510  0.672790  3.130741    -0.010439   -0.175487   -0.148403  
      3.620164  6.977734  8.856139     0.010439    0.175487   -0.148403  
      1.385738  3.727029  4.604545     0.079555    0.056766   -0.106818  
      7.336936  3.923495 10.329944    -0.079555   -0.056766   -0.106818  
      5.747075  0.098233  4.604545    -0.079555    0.056766    0.106818  
      2.975599  7.552291 10.329944     0.079555   -0.056766    0.106818  
      7.950181  4.680417  4.997469    -0.044949   -0.066378    0.098548  
      0.772493  2.970107 10.722868     0.044949    0.066378    0.098548  
      3.588844  6.795369  4.997469     0.044949   -0.066378   -0.098548  
      5.133830  0.855155 10.722868    -0.044949    0.066378   -0.098548  
      8.132399  3.031491  5.173692    -0.069877    0.073647    0.086106  
      0.590274  4.619033 10.899090     0.069877   -0.073647    0.086106  
      3.771062  0.793771  5.173692     0.069877    0.073647   -0.086106  
      4.951611  6.856753 10.899090    -0.069877   -0.073647   -0.086106  
      0.630904  3.881737  3.882366    -0.018703   -0.002535   -0.059006  
      8.091770  3.768787  9.607764     0.018703    0.002535   -0.059006  
      4.992241  7.594049  3.882366     0.018703   -0.002535    0.059006  
      3.730432  0.056475  9.607764    -0.018703    0.002535    0.059006  
      8.045811  3.792551  4.477018     0.020436    0.003114   -0.045641  
      0.676863  3.857973 10.202416    -0.020436   -0.003114   -0.045641  
      3.684474  0.032711  4.477018    -0.020436    0.003114    0.045641  
      5.038200  7.617813 10.202416     0.020436   -0.003114    0.045641  
      4.723729  3.820327  1.265207    -0.000936    0.003049   -0.005199  
      3.998945  3.830197  6.990605     0.000936   -0.003049   -0.005199  
      0.362392  0.004935  1.265207     0.000936    0.003049    0.005199  
      8.360281  7.645589  6.990605    -0.000936   -0.003049    0.005199  

  44 f  =   48.009295 THz   301.651294 2PiTHz 1601.417642 cm-1   198.550554 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.019088    0.048238    0.012616  
      5.851736  4.410083  7.778322     0.019088    0.048238   -0.012616  
      7.232275  0.584821  2.052923     0.019088   -0.048238    0.012616  
      1.490399  7.065702  7.778322     0.019088   -0.048238   -0.012616  
      1.178486  1.789068  2.037196     0.031000    0.016546   -0.008915  
      7.544188  5.861456  7.762595     0.031000    0.016546    0.008915  
      5.539823  2.036194  2.037196     0.031000   -0.016546   -0.008915  
      3.182851  5.614330  7.762595     0.031000   -0.016546    0.008915  
      3.887500  5.580352  0.479053     0.011504   -0.005068   -0.002663  
      4.835174  2.070172  6.204451     0.011504   -0.005068    0.002663  
      8.248836  5.895434  0.479053     0.011504    0.005068   -0.002663  
      0.473837  1.755090  6.204451     0.011504    0.005068    0.002663  
      2.199211  7.041830  0.443829     0.006871   -0.012103    0.007626  
      6.523463  0.608693  6.169228     0.006871   -0.012103   -0.007626  
      6.560548  4.433955  0.443829     0.006871    0.012103    0.007626  
      2.162126  3.216569  6.169228     0.006871    0.012103   -0.007626  
      4.959438  4.934854  3.060318    -0.016943   -0.030359    0.052234  
      3.763236  2.715669  8.785716    -0.016943   -0.030359   -0.052234  
      0.598101  6.540931  3.060318    -0.016943    0.030359    0.052234  
      8.124573  1.109593  8.785716    -0.016943    0.030359   -0.052234  
      4.399996  4.877379  5.220957    -0.023255    0.033986    0.071387  
      4.322678  2.773144 10.946356    -0.023255    0.033986   -0.071387  
      0.038659  6.598406  5.220957    -0.023255   -0.033986    0.071387  
      8.684015  1.052118 10.946356    -0.023255   -0.033986   -0.071387  
      2.372443  2.124064  1.739431    -0.070693   -0.079929   -0.006889  
      6.350230  5.526460  7.464830    -0.070693   -0.079929    0.006889  
      6.733780  1.701198  1.739431    -0.070693    0.079929   -0.006889  
      1.988894  5.949326  7.464830    -0.070693    0.079929    0.006889  
      2.811679  6.048306  0.951557    -0.023747    0.020677   -0.002781  
      5.910995  1.602218  6.676955    -0.023747    0.020677    0.002781  
      7.173016  5.427480  0.951557    -0.023747   -0.020677   -0.002781  
      1.549658  2.223044  6.676955    -0.023747   -0.020677    0.002781  
      4.707181  4.302981  4.136493     0.042245    0.000594   -0.161744  
      4.015493  3.347543  9.861892     0.042245    0.000594    0.161744  
      0.345844  7.172805  4.136493     0.042245   -0.000594   -0.161744  
      8.376830  0.477719  9.861892     0.042245   -0.000594    0.161744  
      2.988324  1.397349  1.170667     0.023931    0.012706   -0.001087  
      5.734350  6.253175  6.896065     0.023931    0.012706    0.001087  
      7.349660  2.427913  1.170667     0.023931   -0.012706   -0.001087  
      1.373013  5.222611  6.896065     0.023931   -0.012706    0.001087  
      2.377273  5.572050  1.853153    -0.000419    0.004780   -0.000468  
      6.345400  2.078474  7.578551    -0.000419    0.004780    0.000468  
      6.738610  5.903736  1.853153    -0.000419   -0.004780   -0.000468  
      1.984064  1.746788  7.578551    -0.000419   -0.004780    0.000468  
      4.762692  3.195889  4.114365    -0.000690   -0.001981    0.022868  
      3.959981  4.454636  9.839763    -0.000690   -0.001981   -0.022868  
      0.401355  0.629373  4.114365    -0.000690    0.001981    0.022868  
      8.321318  7.021150  9.839763    -0.000690    0.001981   -0.022868  
      0.716092  4.851590  3.463003     0.061385    0.080041    0.181448  
      8.006581  2.798934  9.188402     0.061385    0.080041   -0.181448  
      5.077429  6.624195  3.463003     0.061385   -0.080041    0.181448  
      3.645245  1.026328  9.188402     0.061385   -0.080041   -0.181448  
      0.741173  3.152472  3.130741     0.001190   -0.126578    0.100934  
      7.981501  4.498052  8.856139     0.001190   -0.126578   -0.100934  
      5.102510  0.672790  3.130741     0.001190    0.126578    0.100934  
      3.620164  6.977734  8.856139     0.001190    0.126578   -0.100934  
      1.385738  3.727029  4.604545     0.057292    0.066717   -0.064945  
      7.336936  3.923495 10.329944     0.057292    0.066717    0.064945  
      5.747075  0.098233  4.604545     0.057292   -0.066717   -0.064945  
      2.975599  7.552291 10.329944     0.057292   -0.066717    0.064945  
      7.950181  4.680417  4.997469    -0.083589   -0.114370    0.170288  
      0.772493  2.970107 10.722868    -0.083589   -0.114370   -0.170288  
      3.588844  6.795369  4.997469    -0.083589    0.114370    0.170288  
      5.133830  0.855155 10.722868    -0.083589    0.114370   -0.170288  
      8.132399  3.031491  5.173692    -0.114702    0.131236    0.147805  
      0.590274  4.619033 10.899090    -0.114702    0.131236   -0.147805  
      3.771062  0.793771  5.173692    -0.114702   -0.131236    0.147805  
      4.951611  6.856753 10.899090    -0.114702   -0.131236   -0.147805  
      0.630904  3.881737  3.882366    -0.015926   -0.005622   -0.069402  
      8.091770  3.768787  9.607764    -0.015926   -0.005622    0.069402  
      4.992241  7.594049  3.882366    -0.015926    0.005622   -0.069402  
      3.730432  0.056475  9.607764    -0.015926    0.005622    0.069402  
      8.045811  3.792551  4.477018     0.042573   -0.001587   -0.059538  
      0.676863  3.857973 10.202416     0.042573   -0.001587    0.059538  
      3.684474  0.032711  4.477018     0.042573    0.001587   -0.059538  
      5.038200  7.617813 10.202416     0.042573    0.001587    0.059538  
      4.723729  3.820327  1.265207     0.003268   -0.000380    0.000092  
      3.998945  3.830197  6.990605     0.003268   -0.000380   -0.000092  
      0.362392  0.004935  1.265207     0.003268    0.000380    0.000092  
      8.360281  7.645589  6.990605     0.003268    0.000380   -0.000092  

  45 f  =   47.959767 THz   301.340106 2PiTHz 1599.765595 cm-1   198.345726 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.031992    0.066804    0.015429  
      5.851736  4.410083  7.778322    -0.031992   -0.066804    0.015429  
      7.232275  0.584821  2.052923     0.031992   -0.066804    0.015429  
      1.490399  7.065702  7.778322    -0.031992    0.066804    0.015429  
      1.178486  1.789068  2.037196     0.045703    0.018868   -0.013274  
      7.544188  5.861456  7.762595    -0.045703   -0.018868   -0.013274  
      5.539823  2.036194  2.037196     0.045703   -0.018868   -0.013274  
      3.182851  5.614330  7.762595    -0.045703    0.018868   -0.013274  
      3.887500  5.580352  0.479053     0.021946   -0.010516   -0.010722  
      4.835174  2.070172  6.204451    -0.021946    0.010516   -0.010722  
      8.248836  5.895434  0.479053     0.021946    0.010516   -0.010722  
      0.473837  1.755090  6.204451    -0.021946   -0.010516   -0.010722  
      2.199211  7.041830  0.443829     0.015023   -0.018515    0.005283  
      6.523463  0.608693  6.169228    -0.015023    0.018515    0.005283  
      6.560548  4.433955  0.443829     0.015023    0.018515    0.005283  
      2.162126  3.216569  6.169228    -0.015023   -0.018515    0.005283  
      4.959438  4.934854  3.060318    -0.008426   -0.013907    0.012670  
      3.763236  2.715669  8.785716     0.008426    0.013907    0.012670  
      0.598101  6.540931  3.060318    -0.008426    0.013907    0.012670  
      8.124573  1.109593  8.785716     0.008426   -0.013907    0.012670  
      4.399996  4.877379  5.220957    -0.008780    0.013623    0.024836  
      4.322678  2.773144 10.946356     0.008780   -0.013623    0.024836  
      0.038659  6.598406  5.220957    -0.008780   -0.013623    0.024836  
      8.684015  1.052118 10.946356     0.008780    0.013623    0.024836  
      2.372443  2.124064  1.739431    -0.105897   -0.106594   -0.008426  
      6.350230  5.526460  7.464830     0.105897    0.106594   -0.008426  
      6.733780  1.701198  1.739431    -0.105897    0.106594   -0.008426  
      1.988894  5.949326  7.464830     0.105897   -0.106594   -0.008426  
      2.811679  6.048306  0.951557    -0.043867    0.034507    0.000046  
      5.910995  1.602218  6.676955     0.043867   -0.034507    0.000046  
      7.173016  5.427480  0.951557    -0.043867   -0.034507    0.000046  
      1.549658  2.223044  6.676955     0.043867    0.034507    0.000046  
      4.707181  4.302981  4.136493     0.015744    0.001186   -0.055562  
      4.015493  3.347543  9.861892    -0.015744   -0.001186   -0.055562  
      0.345844  7.172805  4.136493     0.015744   -0.001186   -0.055562  
      8.376830  0.477719  9.861892    -0.015744    0.001186   -0.055562  
      2.988324  1.397349  1.170667     0.033356    0.020073    0.001427  
      5.734350  6.253175  6.896065    -0.033356   -0.020073    0.001427  
      7.349660  2.427913  1.170667     0.033356   -0.020073    0.001427  
      1.373013  5.222611  6.896065    -0.033356    0.020073    0.001427  
      2.377273  5.572050  1.853153     0.007899   -0.004699    0.003500  
      6.345400  2.078474  7.578551    -0.007899    0.004699    0.003500  
      6.738610  5.903736  1.853153     0.007899    0.004699    0.003500  
      1.984064  1.746788  7.578551    -0.007899   -0.004699    0.003500  
      4.762692  3.195889  4.114365     0.005193    0.000270   -0.002012  
      3.959981  4.454636  9.839763    -0.005193   -0.000270   -0.002012  
      0.401355  0.629373  4.114365     0.005193   -0.000270   -0.002012  
      8.321318  7.021150  9.839763    -0.005193    0.000270   -0.002012  
      0.716092  4.851590  3.463003     0.036372    0.085307    0.166567  
      8.006581  2.798934  9.188402    -0.036372   -0.085307    0.166567  
      5.077429  6.624195  3.463003     0.036372   -0.085307    0.166567  
      3.645245  1.026328  9.188402    -0.036372    0.085307    0.166567  
      0.741173  3.152472  3.130741     0.047162   -0.133711    0.115366  
      7.981501  4.498052  8.856139    -0.047162    0.133711    0.115366  
      5.102510  0.672790  3.130741     0.047162    0.133711    0.115366  
      3.620164  6.977734  8.856139    -0.047162   -0.133711    0.115366  
      1.385738  3.727029  4.604545     0.058539    0.019010   -0.081592  
      7.336936  3.923495 10.329944    -0.058539   -0.019010   -0.081592  
      5.747075  0.098233  4.604545     0.058539   -0.019010   -0.081592  
      2.975599  7.552291 10.329944    -0.058539    0.019010   -0.081592  
      7.950181  4.680417  4.997469    -0.091575   -0.125350    0.185535  
      0.772493  2.970107 10.722868     0.091575    0.125350    0.185535  
      3.588844  6.795369  4.997469    -0.091575    0.125350    0.185535  
      5.133830  0.855155 10.722868     0.091575   -0.125350    0.185535  
      8.132399  3.031491  5.173692    -0.120391    0.139767    0.157374  
      0.590274  4.619033 10.899090     0.120391   -0.139767    0.157374  
      3.771062  0.793771  5.173692    -0.120391   -0.139767    0.157374  
      4.951611  6.856753 10.899090     0.120391    0.139767    0.157374  
      0.630904  3.881737  3.882366    -0.018680   -0.002599   -0.066583  
      8.091770  3.768787  9.607764     0.018680    0.002599   -0.066583  
      4.992241  7.594049  3.882366    -0.018680    0.002599   -0.066583  
      3.730432  0.056475  9.607764     0.018680   -0.002599   -0.066583  
      8.045811  3.792551  4.477018     0.044595    0.005900   -0.062748  
      0.676863  3.857973 10.202416    -0.044595   -0.005900   -0.062748  
      3.684474  0.032711  4.477018     0.044595   -0.005900   -0.062748  
      5.038200  7.617813 10.202416    -0.044595    0.005900   -0.062748  
      4.723729  3.820327  1.265207     0.004409   -0.002631    0.002501  
      3.998945  3.830197  6.990605    -0.004409    0.002631    0.002501  
      0.362392  0.004935  1.265207     0.004409    0.002631    0.002501  
      8.360281  7.645589  6.990605    -0.004409   -0.002631    0.002501  

  46 f  =   47.903942 THz   300.989342 2PiTHz 1597.903445 cm-1   198.114849 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.008287   -0.016471   -0.006770  
      5.851736  4.410083  7.778322    -0.008287   -0.016471    0.006770  
      7.232275  0.584821  2.052923     0.008287   -0.016471    0.006770  
      1.490399  7.065702  7.778322     0.008287   -0.016471   -0.006770  
      1.178486  1.789068  2.037196    -0.014948   -0.005641   -0.002601  
      7.544188  5.861456  7.762595    -0.014948   -0.005641    0.002601  
      5.539823  2.036194  2.037196     0.014948   -0.005641    0.002601  
      3.182851  5.614330  7.762595     0.014948   -0.005641   -0.002601  
      3.887500  5.580352  0.479053    -0.049083    0.023251    0.015163  
      4.835174  2.070172  6.204451    -0.049083    0.023251   -0.015163  
      8.248836  5.895434  0.479053     0.049083    0.023251   -0.015163  
      0.473837  1.755090  6.204451     0.049083    0.023251    0.015163  
      2.199211  7.041830  0.443829    -0.019816    0.032750   -0.016207  
      6.523463  0.608693  6.169228    -0.019816    0.032750    0.016207  
      6.560548  4.433955  0.443829     0.019816    0.032750    0.016207  
      2.162126  3.216569  6.169228     0.019816    0.032750   -0.016207  
      4.959438  4.934854  3.060318     0.002830    0.000195    0.011267  
      3.763236  2.715669  8.785716     0.002830    0.000195   -0.011267  
      0.598101  6.540931  3.060318    -0.002830    0.000195   -0.011267  
      8.124573  1.109593  8.785716    -0.002830    0.000195    0.011267  
      4.399996  4.877379  5.220957     0.000843   -0.001261    0.008089  
      4.322678  2.773144 10.946356     0.000843   -0.001261   -0.008089  
      0.038659  6.598406  5.220957    -0.000843   -0.001261   -0.008089  
      8.684015  1.052118 10.946356    -0.000843   -0.001261    0.008089  
      2.372443  2.124064  1.739431     0.023308    0.023377    0.003738  
      6.350230  5.526460  7.464830     0.023308    0.023377   -0.003738  
      6.733780  1.701198  1.739431    -0.023308    0.023377   -0.003738  
      1.988894  5.949326  7.464830    -0.023308    0.023377    0.003738  
      2.811679  6.048306  0.951557     0.087588   -0.069080   -0.003408  
      5.910995  1.602218  6.676955     0.087588   -0.069080    0.003408  
      7.173016  5.427480  0.951557    -0.087588   -0.069080    0.003408  
      1.549658  2.223044  6.676955    -0.087588   -0.069080   -0.003408  
      4.707181  4.302981  4.136493     0.001775   -0.001914   -0.010015  
      4.015493  3.347543  9.861892     0.001775   -0.001914    0.010015  
      0.345844  7.172805  4.136493    -0.001775   -0.001914    0.010015  
      8.376830  0.477719  9.861892    -0.001775   -0.001914   -0.010015  
      2.988324  1.397349  1.170667     0.005646    0.003221    0.004704  
      5.734350  6.253175  6.896065     0.005646    0.003221   -0.004704  
      7.349660  2.427913  1.170667    -0.005646    0.003221   -0.004704  
      1.373013  5.222611  6.896065    -0.005646    0.003221    0.004704  
      2.377273  5.572050  1.853153    -0.008771    0.011036   -0.000665  
      6.345400  2.078474  7.578551    -0.008771    0.011036    0.000665  
      6.738610  5.903736  1.853153     0.008771    0.011036    0.000665  
      1.984064  1.746788  7.578551     0.008771    0.011036   -0.000665  
      4.762692  3.195889  4.114365    -0.005841   -0.001132   -0.000175  
      3.959981  4.454636  9.839763    -0.005841   -0.001132    0.000175  
      0.401355  0.629373  4.114365     0.005841   -0.001132    0.000175  
      8.321318  7.021150  9.839763     0.005841   -0.001132   -0.000175  
      0.716092  4.851590  3.463003     0.096773    0.065539    0.137542  
      8.006581  2.798934  9.188402     0.096773    0.065539   -0.137542  
      5.077429  6.624195  3.463003    -0.096773    0.065539   -0.137542  
      3.645245  1.026328  9.188402    -0.096773    0.065539    0.137542  
      0.741173  3.152472  3.130741     0.082402   -0.107113    0.085999  
      7.981501  4.498052  8.856139     0.082402   -0.107113   -0.085999  
      5.102510  0.672790  3.130741    -0.082402   -0.107113   -0.085999  
      3.620164  6.977734  8.856139    -0.082402   -0.107113    0.085999  
      1.385738  3.727029  4.604545     0.090645    0.036907   -0.107862  
      7.336936  3.923495 10.329944     0.090645    0.036907    0.107862  
      5.747075  0.098233  4.604545    -0.090645    0.036907    0.107862  
      2.975599  7.552291 10.329944    -0.090645    0.036907   -0.107862  
      7.950181  4.680417  4.997469    -0.091960   -0.136471    0.202516  
      0.772493  2.970107 10.722868    -0.091960   -0.136471   -0.202516  
      3.588844  6.795369  4.997469     0.091960   -0.136471   -0.202516  
      5.133830  0.855155 10.722868     0.091960   -0.136471    0.202516  
      8.132399  3.031491  5.173692    -0.133194    0.156320    0.174121  
      0.590274  4.619033 10.899090    -0.133194    0.156320   -0.174121  
      3.771062  0.793771  5.173692     0.133194    0.156320   -0.174121  
      4.951611  6.856753 10.899090     0.133194    0.156320    0.174121  
      0.630904  3.881737  3.882366    -0.042433   -0.001304   -0.050532  
      8.091770  3.768787  9.607764    -0.042433   -0.001304    0.050532  
      4.992241  7.594049  3.882366     0.042433   -0.001304    0.050532  
      3.730432  0.056475  9.607764     0.042433   -0.001304   -0.050532  
      8.045811  3.792551  4.477018     0.040979   -0.001029   -0.064779  
      0.676863  3.857973 10.202416     0.040979   -0.001029    0.064779  
      3.684474  0.032711  4.477018    -0.040979   -0.001029    0.064779  
      5.038200  7.617813 10.202416    -0.040979   -0.001029   -0.064779  
      4.723729  3.820327  1.265207     0.001743    0.001634    0.000223  
      3.998945  3.830197  6.990605     0.001743    0.001634   -0.000223  
      0.362392  0.004935  1.265207    -0.001743    0.001634   -0.000223  
      8.360281  7.645589  6.990605    -0.001743    0.001634    0.000223  

  47 f  =   47.689254 THz   299.640423 2PiTHz 1590.742251 cm-1   197.226974 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.045780    0.084040    0.021548  
      5.851736  4.410083  7.778322    -0.045780   -0.084040    0.021548  
      7.232275  0.584821  2.052923    -0.045780    0.084040   -0.021548  
      1.490399  7.065702  7.778322     0.045780   -0.084040   -0.021548  
      1.178486  1.789068  2.037196     0.077432    0.028870   -0.014780  
      7.544188  5.861456  7.762595    -0.077432   -0.028870   -0.014780  
      5.539823  2.036194  2.037196    -0.077432    0.028870    0.014780  
      3.182851  5.614330  7.762595     0.077432   -0.028870    0.014780  
      3.887500  5.580352  0.479053    -0.121849    0.057502    0.046054  
      4.835174  2.070172  6.204451     0.121849   -0.057502    0.046054  
      8.248836  5.895434  0.479053     0.121849    0.057502   -0.046054  
      0.473837  1.755090  6.204451    -0.121849   -0.057502   -0.046054  
      2.199211  7.041830  0.443829    -0.053389    0.076041   -0.033464  
      6.523463  0.608693  6.169228     0.053389   -0.076041   -0.033464  
      6.560548  4.433955  0.443829     0.053389    0.076041    0.033464  
      2.162126  3.216569  6.169228    -0.053389   -0.076041    0.033464  
      4.959438  4.934854  3.060318    -0.008216   -0.004708    0.012616  
      3.763236  2.715669  8.785716     0.008216    0.004708    0.012616  
      0.598101  6.540931  3.060318     0.008216   -0.004708   -0.012616  
      8.124573  1.109593  8.785716    -0.008216    0.004708   -0.012616  
      4.399996  4.877379  5.220957    -0.002836    0.006047    0.011798  
      4.322678  2.773144 10.946356     0.002836   -0.006047    0.011798  
      0.038659  6.598406  5.220957     0.002836    0.006047   -0.011798  
      8.684015  1.052118 10.946356    -0.002836   -0.006047   -0.011798  
      2.372443  2.124064  1.739431    -0.158076   -0.146168   -0.005085  
      6.350230  5.526460  7.464830     0.158076    0.146168   -0.005085  
      6.733780  1.701198  1.739431     0.158076   -0.146168    0.005085  
      1.988894  5.949326  7.464830    -0.158076    0.146168    0.005085  
      2.811679  6.048306  0.951557     0.222491   -0.175533   -0.013462  
      5.910995  1.602218  6.676955    -0.222491    0.175533   -0.013462  
      7.173016  5.427480  0.951557    -0.222491   -0.175533    0.013462  
      1.549658  2.223044  6.676955     0.222491    0.175533    0.013462  
      4.707181  4.302981  4.136493     0.009983    0.002812   -0.032277  
      4.015493  3.347543  9.861892    -0.009983   -0.002812   -0.032277  
      0.345844  7.172805  4.136493    -0.009983    0.002812    0.032277  
      8.376830  0.477719  9.861892     0.009983   -0.002812    0.032277  
      2.988324  1.397349  1.170667     0.052520    0.041705   -0.001470  
      5.734350  6.253175  6.896065    -0.052520   -0.041705   -0.001470  
      7.349660  2.427913  1.170667    -0.052520    0.041705    0.001470  
      1.373013  5.222611  6.896065     0.052520   -0.041705    0.001470  
      2.377273  5.572050  1.853153    -0.048183    0.046360   -0.007438  
      6.345400  2.078474  7.578551     0.048183   -0.046360   -0.007438  
      6.738610  5.903736  1.853153     0.048183    0.046360    0.007438  
      1.984064  1.746788  7.578551    -0.048183   -0.046360    0.007438  
      4.762692  3.195889  4.114365    -0.002917    0.000346    0.024448  
      3.959981  4.454636  9.839763     0.002917   -0.000346    0.024448  
      0.401355  0.629373  4.114365     0.002917    0.000346   -0.024448  
      8.321318  7.021150  9.839763    -0.002917   -0.000346   -0.024448  
      0.716092  4.851590  3.463003    -0.141061   -0.007372   -0.060837  
      8.006581  2.798934  9.188402     0.141061    0.007372   -0.060837  
      5.077429  6.624195  3.463003     0.141061   -0.007372    0.060837  
      3.645245  1.026328  9.188402    -0.141061    0.007372    0.060837  
      0.741173  3.152472  3.130741    -0.054122    0.020673   -0.012511  
      7.981501  4.498052  8.856139     0.054122   -0.020673   -0.012511  
      5.102510  0.672790  3.130741     0.054122    0.020673    0.012511  
      3.620164  6.977734  8.856139    -0.054122   -0.020673    0.012511  
      1.385738  3.727029  4.604545    -0.100450   -0.078852    0.090256  
      7.336936  3.923495 10.329944     0.100450    0.078852    0.090256  
      5.747075  0.098233  4.604545     0.100450   -0.078852   -0.090256  
      2.975599  7.552291 10.329944    -0.100450    0.078852   -0.090256  
      7.950181  4.680417  4.997469     0.015510    0.034528   -0.052169  
      0.772493  2.970107 10.722868    -0.015510   -0.034528   -0.052169  
      3.588844  6.795369  4.997469    -0.015510    0.034528    0.052169  
      5.133830  0.855155 10.722868     0.015510   -0.034528    0.052169  
      8.132399  3.031491  5.173692     0.048623   -0.041984   -0.045938  
      0.590274  4.619033 10.899090    -0.048623    0.041984   -0.045938  
      3.771062  0.793771  5.173692    -0.048623   -0.041984    0.045938  
      4.951611  6.856753 10.899090     0.048623    0.041984    0.045938  
      0.630904  3.881737  3.882366     0.051836    0.001976    0.005094  
      8.091770  3.768787  9.607764    -0.051836   -0.001976    0.005094  
      4.992241  7.594049  3.882366    -0.051836    0.001976   -0.005094  
      3.730432  0.056475  9.607764     0.051836   -0.001976   -0.005094  
      8.045811  3.792551  4.477018     0.002060    0.011684    0.014161  
      0.676863  3.857973 10.202416    -0.002060   -0.011684    0.014161  
      3.684474  0.032711  4.477018    -0.002060    0.011684   -0.014161  
      5.038200  7.617813 10.202416     0.002060   -0.011684   -0.014161  
      4.723729  3.820327  1.265207     0.006246    0.009440   -0.003920  
      3.998945  3.830197  6.990605    -0.006246   -0.009440   -0.003920  
      0.362392  0.004935  1.265207    -0.006246    0.009440    0.003920  
      8.360281  7.645589  6.990605     0.006246   -0.009440    0.003920  

  48 f  =   47.501131 THz   298.458410 2PiTHz 1584.467140 cm-1   196.448959 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.003174   -0.015606   -0.008782  
      5.851736  4.410083  7.778322    -0.003174   -0.015606    0.008782  
      7.232275  0.584821  2.052923    -0.003174    0.015606   -0.008782  
      1.490399  7.065702  7.778322    -0.003174    0.015606    0.008782  
      1.178486  1.789068  2.037196    -0.009343   -0.009828   -0.005779  
      7.544188  5.861456  7.762595    -0.009343   -0.009828    0.005779  
      5.539823  2.036194  2.037196    -0.009343    0.009828   -0.005779  
      3.182851  5.614330  7.762595    -0.009343    0.009828    0.005779  
      3.887500  5.580352  0.479053     0.005507   -0.006338    0.004617  
      4.835174  2.070172  6.204451     0.005507   -0.006338   -0.004617  
      8.248836  5.895434  0.479053     0.005507    0.006338    0.004617  
      0.473837  1.755090  6.204451     0.005507    0.006338   -0.004617  
      2.199211  7.041830  0.443829    -0.000375   -0.008391    0.007459  
      6.523463  0.608693  6.169228    -0.000375   -0.008391   -0.007459  
      6.560548  4.433955  0.443829    -0.000375    0.008391    0.007459  
      2.162126  3.216569  6.169228    -0.000375    0.008391   -0.007459  
      4.959438  4.934854  3.060318     0.026098    0.055447   -0.121884  
      3.763236  2.715669  8.785716     0.026098    0.055447    0.121884  
      0.598101  6.540931  3.060318     0.026098   -0.055447   -0.121884  
      8.124573  1.109593  8.785716     0.026098   -0.055447    0.121884  
      4.399996  4.877379  5.220957     0.038943   -0.063718   -0.149533  
      4.322678  2.773144 10.946356     0.038943   -0.063718    0.149533  
      0.038659  6.598406  5.220957     0.038943    0.063718   -0.149533  
      8.684015  1.052118 10.946356     0.038943    0.063718    0.149533  
      2.372443  2.124064  1.739431     0.020914    0.032387    0.009576  
      6.350230  5.526460  7.464830     0.020914    0.032387   -0.009576  
      6.733780  1.701198  1.739431     0.020914   -0.032387    0.009576  
      1.988894  5.949326  7.464830     0.020914   -0.032387   -0.009576  
      2.811679  6.048306  0.951557    -0.015006    0.017678   -0.005432  
      5.910995  1.602218  6.676955    -0.015006    0.017678    0.005432  
      7.173016  5.427480  0.951557    -0.015006   -0.017678   -0.005432  
      1.549658  2.223044  6.676955    -0.015006   -0.017678    0.005432  
      4.707181  4.302981  4.136493    -0.084679    0.005853    0.336587  
      4.015493  3.347543  9.861892    -0.084679    0.005853   -0.336587  
      0.345844  7.172805  4.136493    -0.084679   -0.005853    0.336587  
      8.376830  0.477719  9.861892    -0.084679   -0.005853   -0.336587  
      2.988324  1.397349  1.170667    -0.020324   -0.010918    0.004445  
      5.734350  6.253175  6.896065    -0.020324   -0.010918   -0.004445  
      7.349660  2.427913  1.170667    -0.020324    0.010918    0.004445  
      1.373013  5.222611  6.896065    -0.020324    0.010918   -0.004445  
      2.377273  5.572050  1.853153     0.010013   -0.007834   -0.003760  
      6.345400  2.078474  7.578551     0.010013   -0.007834    0.003760  
      6.738610  5.903736  1.853153     0.010013    0.007834   -0.003760  
      1.984064  1.746788  7.578551     0.010013    0.007834    0.003760  
      4.762692  3.195889  4.114365     0.017116    0.006905   -0.060913  
      3.959981  4.454636  9.839763     0.017116    0.006905    0.060913  
      0.401355  0.629373  4.114365     0.017116   -0.006905   -0.060913  
      8.321318  7.021150  9.839763     0.017116   -0.006905    0.060913  
      0.716092  4.851590  3.463003     0.044870    0.020296    0.001159  
      8.006581  2.798934  9.188402     0.044870    0.020296   -0.001159  
      5.077429  6.624195  3.463003     0.044870   -0.020296    0.001159  
      3.645245  1.026328  9.188402     0.044870   -0.020296   -0.001159  
      0.741173  3.152472  3.130741     0.118243   -0.026341    0.027258  
      7.981501  4.498052  8.856139     0.118243   -0.026341   -0.027258  
      5.102510  0.672790  3.130741     0.118243    0.026341    0.027258  
      3.620164  6.977734  8.856139     0.118243    0.026341   -0.027258  
      1.385738  3.727029  4.604545     0.047529   -0.039846   -0.074005  
      7.336936  3.923495 10.329944     0.047529   -0.039846    0.074005  
      5.747075  0.098233  4.604545     0.047529    0.039846   -0.074005  
      2.975599  7.552291 10.329944     0.047529    0.039846    0.074005  
      7.950181  4.680417  4.997469    -0.046614   -0.080183    0.115995  
      0.772493  2.970107 10.722868    -0.046614   -0.080183   -0.115995  
      3.588844  6.795369  4.997469    -0.046614    0.080183    0.115995  
      5.133830  0.855155 10.722868    -0.046614    0.080183   -0.115995  
      8.132399  3.031491  5.173692    -0.070712    0.091044    0.100410  
      0.590274  4.619033 10.899090    -0.070712    0.091044   -0.100410  
      3.771062  0.793771  5.173692    -0.070712   -0.091044    0.100410  
      4.951611  6.856753 10.899090    -0.070712   -0.091044   -0.100410  
      0.630904  3.881737  3.882366    -0.034583    0.000755   -0.001702  
      8.091770  3.768787  9.607764    -0.034583    0.000755    0.001702  
      4.992241  7.594049  3.882366    -0.034583   -0.000755   -0.001702  
      3.730432  0.056475  9.607764    -0.034583   -0.000755    0.001702  
      8.045811  3.792551  4.477018     0.017972    0.004972   -0.033499  
      0.676863  3.857973 10.202416     0.017972    0.004972    0.033499  
      3.684474  0.032711  4.477018     0.017972   -0.004972   -0.033499  
      5.038200  7.617813 10.202416     0.017972   -0.004972    0.033499  
      4.723729  3.820327  1.265207     0.000147   -0.000216   -0.000602  
      3.998945  3.830197  6.990605     0.000147   -0.000216    0.000602  
      0.362392  0.004935  1.265207     0.000147    0.000216   -0.000602  
      8.360281  7.645589  6.990605     0.000147    0.000216    0.000602  

  49 f  =   47.391008 THz   297.766487 2PiTHz 1580.793834 cm-1   195.993527 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.053946   -0.120010   -0.032978  
      5.851736  4.410083  7.778322     0.053946    0.120010   -0.032978  
      7.232275  0.584821  2.052923    -0.053946    0.120010   -0.032978  
      1.490399  7.065702  7.778322     0.053946   -0.120010   -0.032978  
      1.178486  1.789068  2.037196    -0.064034   -0.030583    0.007679  
      7.544188  5.861456  7.762595     0.064034    0.030583    0.007679  
      5.539823  2.036194  2.037196    -0.064034    0.030583    0.007679  
      3.182851  5.614330  7.762595     0.064034   -0.030583    0.007679  
      3.887500  5.580352  0.479053    -0.078884    0.042844    0.025127  
      4.835174  2.070172  6.204451     0.078884   -0.042844    0.025127  
      8.248836  5.895434  0.479053    -0.078884   -0.042844    0.025127  
      0.473837  1.755090  6.204451     0.078884    0.042844    0.025127  
      2.199211  7.041830  0.443829    -0.046483    0.076338   -0.038191  
      6.523463  0.608693  6.169228     0.046483   -0.076338   -0.038191  
      6.560548  4.433955  0.443829    -0.046483   -0.076338   -0.038191  
      2.162126  3.216569  6.169228     0.046483    0.076338   -0.038191  
      4.959438  4.934854  3.060318    -0.015361   -0.028588    0.066727  
      3.763236  2.715669  8.785716     0.015361    0.028588    0.066727  
      0.598101  6.540931  3.060318    -0.015361    0.028588    0.066727  
      8.124573  1.109593  8.785716     0.015361   -0.028588    0.066727  
      4.399996  4.877379  5.220957    -0.026837    0.038478    0.085453  
      4.322678  2.773144 10.946356     0.026837   -0.038478    0.085453  
      0.038659  6.598406  5.220957    -0.026837   -0.038478    0.085453  
      8.684015  1.052118 10.946356     0.026837    0.038478    0.085453  
      2.372443  2.124064  1.739431     0.156761    0.180084    0.021257  
      6.350230  5.526460  7.464830    -0.156761   -0.180084    0.021257  
      6.733780  1.701198  1.739431     0.156761   -0.180084    0.021257  
      1.988894  5.949326  7.464830    -0.156761    0.180084    0.021257  
      2.811679  6.048306  0.951557     0.165389   -0.149380    0.010060  
      5.910995  1.602218  6.676955    -0.165389    0.149380    0.010060  
      7.173016  5.427480  0.951557     0.165389    0.149380    0.010060  
      1.549658  2.223044  6.676955    -0.165389   -0.149380    0.010060  
      4.707181  4.302981  4.136493     0.050049   -0.004258   -0.198259  
      4.015493  3.347543  9.861892    -0.050049    0.004258   -0.198259  
      0.345844  7.172805  4.136493     0.050049    0.004258   -0.198259  
      8.376830  0.477719  9.861892    -0.050049   -0.004258   -0.198259  
      2.988324  1.397349  1.170667    -0.044845   -0.022013    0.006558  
      5.734350  6.253175  6.896065     0.044845    0.022013    0.006558  
      7.349660  2.427913  1.170667    -0.044845    0.022013    0.006558  
      1.373013  5.222611  6.896065     0.044845   -0.022013    0.006558  
      2.377273  5.572050  1.853153    -0.036700    0.028074    0.001803  
      6.345400  2.078474  7.578551     0.036700   -0.028074    0.001803  
      6.738610  5.903736  1.853153    -0.036700   -0.028074    0.001803  
      1.984064  1.746788  7.578551     0.036700    0.028074    0.001803  
      4.762692  3.195889  4.114365    -0.010681   -0.006100    0.054710  
      3.959981  4.454636  9.839763     0.010681    0.006100    0.054710  
      0.401355  0.629373  4.114365    -0.010681    0.006100    0.054710  
      8.321318  7.021150  9.839763     0.010681   -0.006100    0.054710  
      0.716092  4.851590  3.463003     0.097235    0.012437    0.083031  
      8.006581  2.798934  9.188402    -0.097235   -0.012437    0.083031  
      5.077429  6.624195  3.463003     0.097235   -0.012437    0.083031  
      3.645245  1.026328  9.188402    -0.097235    0.012437    0.083031  
      0.741173  3.152472  3.130741    -0.015256   -0.031115    0.009798  
      7.981501  4.498052  8.856139     0.015256    0.031115    0.009798  
      5.102510  0.672790  3.130741    -0.015256    0.031115    0.009798  
      3.620164  6.977734  8.856139     0.015256   -0.031115    0.009798  
      1.385738  3.727029  4.604545     0.060211    0.092301   -0.044994  
      7.336936  3.923495 10.329944    -0.060211   -0.092301   -0.044994  
      5.747075  0.098233  4.604545     0.060211   -0.092301   -0.044994  
      2.975599  7.552291 10.329944    -0.060211    0.092301   -0.044994  
      7.950181  4.680417  4.997469    -0.013121   -0.018834    0.029488  
      0.772493  2.970107 10.722868     0.013121    0.018834    0.029488  
      3.588844  6.795369  4.997469    -0.013121    0.018834    0.029488  
      5.133830  0.855155 10.722868     0.013121   -0.018834    0.029488  
      8.132399  3.031491  5.173692    -0.021687    0.026115    0.026664  
      0.590274  4.619033 10.899090     0.021687   -0.026115    0.026664  
      3.771062  0.793771  5.173692    -0.021687   -0.026115    0.026664  
      4.951611  6.856753 10.899090     0.021687    0.026115    0.026664  
      0.630904  3.881737  3.882366    -0.025610   -0.002175   -0.012719  
      8.091770  3.768787  9.607764     0.025610    0.002175   -0.012719  
      4.992241  7.594049  3.882366    -0.025610    0.002175   -0.012719  
      3.730432  0.056475  9.607764     0.025610   -0.002175   -0.012719  
      8.045811  3.792551  4.477018     0.000641   -0.010930   -0.012306  
      0.676863  3.857973 10.202416    -0.000641    0.010930   -0.012306  
      3.684474  0.032711  4.477018     0.000641    0.010930   -0.012306  
      5.038200  7.617813 10.202416    -0.000641   -0.010930   -0.012306  
      4.723729  3.820327  1.265207    -0.009384    0.006148    0.005918  
      3.998945  3.830197  6.990605     0.009384   -0.006148    0.005918  
      0.362392  0.004935  1.265207    -0.009384   -0.006148    0.005918  
      8.360281  7.645589  6.990605     0.009384    0.006148    0.005918  

  50 f  =   47.354185 THz   297.535122 2PiTHz 1579.565555 cm-1   195.841239 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.054062   -0.095522   -0.024853  
      5.851736  4.410083  7.778322    -0.054062   -0.095522    0.024853  
      7.232275  0.584821  2.052923     0.054062   -0.095522    0.024853  
      1.490399  7.065702  7.778322     0.054062   -0.095522   -0.024853  
      1.178486  1.789068  2.037196    -0.084513   -0.030323    0.015157  
      7.544188  5.861456  7.762595    -0.084513   -0.030323   -0.015157  
      5.539823  2.036194  2.037196     0.084513   -0.030323   -0.015157  
      3.182851  5.614330  7.762595     0.084513   -0.030323    0.015157  
      3.887500  5.580352  0.479053     0.119581   -0.055352   -0.048289  
      4.835174  2.070172  6.204451     0.119581   -0.055352    0.048289  
      8.248836  5.895434  0.479053    -0.119581   -0.055352    0.048289  
      0.473837  1.755090  6.204451    -0.119581   -0.055352   -0.048289  
      2.199211  7.041830  0.443829     0.062487   -0.077434    0.028199  
      6.523463  0.608693  6.169228     0.062487   -0.077434   -0.028199  
      6.560548  4.433955  0.443829    -0.062487   -0.077434   -0.028199  
      2.162126  3.216569  6.169228    -0.062487   -0.077434    0.028199  
      4.959438  4.934854  3.060318     0.003355    0.012522   -0.000729  
      3.763236  2.715669  8.785716     0.003355    0.012522    0.000729  
      0.598101  6.540931  3.060318    -0.003355    0.012522    0.000729  
      8.124573  1.109593  8.785716    -0.003355    0.012522   -0.000729  
      4.399996  4.877379  5.220957    -0.001011    0.014673    0.012886  
      4.322678  2.773144 10.946356    -0.001011    0.014673   -0.012886  
      0.038659  6.598406  5.220957     0.001011    0.014673   -0.012886  
      8.684015  1.052118 10.946356     0.001011    0.014673    0.012886  
      2.372443  2.124064  1.739431     0.176385    0.162828    0.006093  
      6.350230  5.526460  7.464830     0.176385    0.162828   -0.006093  
      6.733780  1.701198  1.739431    -0.176385    0.162828   -0.006093  
      1.988894  5.949326  7.464830    -0.176385    0.162828    0.006093  
      2.811679  6.048306  0.951557    -0.224015    0.174948    0.016609  
      5.910995  1.602218  6.676955    -0.224015    0.174948   -0.016609  
      7.173016  5.427480  0.951557     0.224015    0.174948   -0.016609  
      1.549658  2.223044  6.676955     0.224015    0.174948    0.016609  
      4.707181  4.302981  4.136493     0.001054   -0.022815   -0.013773  
      4.015493  3.347543  9.861892     0.001054   -0.022815    0.013773  
      0.345844  7.172805  4.136493    -0.001054   -0.022815    0.013773  
      8.376830  0.477719  9.861892    -0.001054   -0.022815   -0.013773  
      2.988324  1.397349  1.170667    -0.052762   -0.043060    0.002079  
      5.734350  6.253175  6.896065    -0.052762   -0.043060   -0.002079  
      7.349660  2.427913  1.170667     0.052762   -0.043060   -0.002079  
      1.373013  5.222611  6.896065     0.052762   -0.043060    0.002079  
      2.377273  5.572050  1.853153     0.049579   -0.048884    0.009753  
      6.345400  2.078474  7.578551     0.049579   -0.048884   -0.009753  
      6.738610  5.903736  1.853153    -0.049579   -0.048884   -0.009753  
      1.984064  1.746788  7.578551    -0.049579   -0.048884    0.009753  
      4.762692  3.195889  4.114365    -0.001447   -0.010159    0.009159  
      3.959981  4.454636  9.839763    -0.001447   -0.010159   -0.009159  
      0.401355  0.629373  4.114365     0.001447   -0.010159   -0.009159  
      8.321318  7.021150  9.839763     0.001447   -0.010159    0.009159  
      0.716092  4.851590  3.463003     0.032008    0.061961    0.135767  
      8.006581  2.798934  9.188402     0.032008    0.061961   -0.135767  
      5.077429  6.624195  3.463003    -0.032008    0.061961   -0.135767  
      3.645245  1.026328  9.188402    -0.032008    0.061961    0.135767  
      0.741173  3.152472  3.130741    -0.006724   -0.091032    0.072272  
      7.981501  4.498052  8.856139    -0.006724   -0.091032   -0.072272  
      5.102510  0.672790  3.130741     0.006724   -0.091032   -0.072272  
      3.620164  6.977734  8.856139     0.006724   -0.091032    0.072272  
      1.385738  3.727029  4.604545     0.044658    0.043803   -0.064891  
      7.336936  3.923495 10.329944     0.044658    0.043803    0.064891  
      5.747075  0.098233  4.604545    -0.044658    0.043803    0.064891  
      2.975599  7.552291 10.329944    -0.044658    0.043803   -0.064891  
      7.950181  4.680417  4.997469     0.028495    0.021523   -0.032074  
      0.772493  2.970107 10.722868     0.028495    0.021523    0.032074  
      3.588844  6.795369  4.997469    -0.028495    0.021523    0.032074  
      5.133830  0.855155 10.722868    -0.028495    0.021523   -0.032074  
      8.132399  3.031491  5.173692     0.013817   -0.023252   -0.019606  
      0.590274  4.619033 10.899090     0.013817   -0.023252    0.019606  
      3.771062  0.793771  5.173692    -0.013817   -0.023252    0.019606  
      4.951611  6.856753 10.899090    -0.013817   -0.023252   -0.019606  
      0.630904  3.881737  3.882366    -0.010031    0.000200   -0.007800  
      8.091770  3.768787  9.607764    -0.010031    0.000200    0.007800  
      4.992241  7.594049  3.882366     0.010031    0.000200    0.007800  
      3.730432  0.056475  9.607764     0.010031    0.000200   -0.007800  
      8.045811  3.792551  4.477018    -0.013198    0.000354   -0.003918  
      0.676863  3.857973 10.202416    -0.013198    0.000354    0.003918  
      3.684474  0.032711  4.477018     0.013198    0.000354    0.003918  
      5.038200  7.617813 10.202416     0.013198    0.000354   -0.003918  
      4.723729  3.820327  1.265207    -0.004238   -0.009919    0.005120  
      3.998945  3.830197  6.990605    -0.004238   -0.009919   -0.005120  
      0.362392  0.004935  1.265207     0.004238   -0.009919   -0.005120  
      8.360281  7.645589  6.990605     0.004238   -0.009919    0.005120  

  51 f  =   47.186171 THz   296.479457 2PiTHz 1573.961200 cm-1   195.146388 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.036321    0.079028    0.020520  
      5.851736  4.410083  7.778322    -0.036321   -0.079028    0.020520  
      7.232275  0.584821  2.052923     0.036321   -0.079028    0.020520  
      1.490399  7.065702  7.778322    -0.036321    0.079028    0.020520  
      1.178486  1.789068  2.037196     0.055715    0.024355   -0.010838  
      7.544188  5.861456  7.762595    -0.055715   -0.024355   -0.010838  
      5.539823  2.036194  2.037196     0.055715   -0.024355   -0.010838  
      3.182851  5.614330  7.762595    -0.055715    0.024355   -0.010838  
      3.887500  5.580352  0.479053     0.011766   -0.006953   -0.006861  
      4.835174  2.070172  6.204451    -0.011766    0.006953   -0.006861  
      8.248836  5.895434  0.479053     0.011766    0.006953   -0.006861  
      0.473837  1.755090  6.204451    -0.011766   -0.006953   -0.006861  
      2.199211  7.041830  0.443829    -0.000831   -0.004388    0.002838  
      6.523463  0.608693  6.169228     0.000831    0.004388    0.002838  
      6.560548  4.433955  0.443829    -0.000831    0.004388    0.002838  
      2.162126  3.216569  6.169228     0.000831   -0.004388    0.002838  
      4.959438  4.934854  3.060318    -0.024117   -0.052126    0.108307  
      3.763236  2.715669  8.785716     0.024117    0.052126    0.108307  
      0.598101  6.540931  3.060318    -0.024117    0.052126    0.108307  
      8.124573  1.109593  8.785716     0.024117   -0.052126    0.108307  
      4.399996  4.877379  5.220957    -0.034696    0.058993    0.135925  
      4.322678  2.773144 10.946356     0.034696   -0.058993    0.135925  
      0.038659  6.598406  5.220957    -0.034696   -0.058993    0.135925  
      8.684015  1.052118 10.946356     0.034696    0.058993    0.135925  
      2.372443  2.124064  1.739431    -0.120686   -0.129877   -0.014015  
      6.350230  5.526460  7.464830     0.120686    0.129877   -0.014015  
      6.733780  1.701198  1.739431    -0.120686    0.129877   -0.014015  
      1.988894  5.949326  7.464830     0.120686   -0.129877   -0.014015  
      2.811679  6.048306  0.951557    -0.015885    0.009723    0.001792  
      5.910995  1.602218  6.676955     0.015885   -0.009723    0.001792  
      7.173016  5.427480  0.951557    -0.015885   -0.009723    0.001792  
      1.549658  2.223044  6.676955     0.015885    0.009723    0.001792  
      4.707181  4.302981  4.136493     0.078457   -0.006562   -0.308237  
      4.015493  3.347543  9.861892    -0.078457    0.006562   -0.308237  
      0.345844  7.172805  4.136493     0.078457    0.006562   -0.308237  
      8.376830  0.477719  9.861892    -0.078457   -0.006562   -0.308237  
      2.988324  1.397349  1.170667     0.031097    0.016904   -0.002318  
      5.734350  6.253175  6.896065    -0.031097   -0.016904   -0.002318  
      7.349660  2.427913  1.170667     0.031097   -0.016904   -0.002318  
      1.373013  5.222611  6.896065    -0.031097    0.016904   -0.002318  
      2.377273  5.572050  1.853153    -0.009803    0.011817    0.002967  
      6.345400  2.078474  7.578551     0.009803   -0.011817    0.002967  
      6.738610  5.903736  1.853153    -0.009803   -0.011817    0.002967  
      1.984064  1.746788  7.578551     0.009803    0.011817    0.002967  
      4.762692  3.195889  4.114365    -0.016171   -0.006118    0.058751  
      3.959981  4.454636  9.839763     0.016171    0.006118    0.058751  
      0.401355  0.629373  4.114365    -0.016171    0.006118    0.058751  
      8.321318  7.021150  9.839763     0.016171   -0.006118    0.058751  
      0.716092  4.851590  3.463003    -0.105378   -0.003494    0.000746  
      8.006581  2.798934  9.188402     0.105378    0.003494    0.000746  
      5.077429  6.624195  3.463003    -0.105378    0.003494    0.000746  
      3.645245  1.026328  9.188402     0.105378   -0.003494    0.000746  
      0.741173  3.152472  3.130741    -0.125277    0.003129   -0.010562  
      7.981501  4.498052  8.856139     0.125277   -0.003129   -0.010562  
      5.102510  0.672790  3.130741    -0.125277   -0.003129   -0.010562  
      3.620164  6.977734  8.856139     0.125277    0.003129   -0.010562  
      1.385738  3.727029  4.604545    -0.084954   -0.002255    0.104082  
      7.336936  3.923495 10.329944     0.084954    0.002255    0.104082  
      5.747075  0.098233  4.604545    -0.084954    0.002255    0.104082  
      2.975599  7.552291 10.329944     0.084954   -0.002255    0.104082  
      7.950181  4.680417  4.997469     0.018150    0.040528   -0.057601  
      0.772493  2.970107 10.722868    -0.018150   -0.040528   -0.057601  
      3.588844  6.795369  4.997469     0.018150   -0.040528   -0.057601  
      5.133830  0.855155 10.722868    -0.018150    0.040528   -0.057601  
      8.132399  3.031491  5.173692     0.048967   -0.045999   -0.055651  
      0.590274  4.619033 10.899090    -0.048967    0.045999   -0.055651  
      3.771062  0.793771  5.173692     0.048967    0.045999   -0.055651  
      4.951611  6.856753 10.899090    -0.048967   -0.045999   -0.055651  
      0.630904  3.881737  3.882366     0.053440    0.002023   -0.014262  
      8.091770  3.768787  9.607764    -0.053440   -0.002023   -0.014262  
      4.992241  7.594049  3.882366     0.053440   -0.002023   -0.014262  
      3.730432  0.056475  9.607764    -0.053440    0.002023   -0.014262  
      8.045811  3.792551  4.477018     0.002802    0.000372    0.014292  
      0.676863  3.857973 10.202416    -0.002802   -0.000372    0.014292  
      3.684474  0.032711  4.477018     0.002802   -0.000372    0.014292  
      5.038200  7.617813 10.202416    -0.002802    0.000372    0.014292  
      4.723729  3.820327  1.265207     0.006614    0.004606    0.008838  
      3.998945  3.830197  6.990605    -0.006614   -0.004606    0.008838  
      0.362392  0.004935  1.265207     0.006614   -0.004606    0.008838  
      8.360281  7.645589  6.990605    -0.006614    0.004606    0.008838  

  52 f  =   47.180223 THz   296.442084 2PiTHz 1573.762791 cm-1   195.121788 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.082836    0.172481    0.045312  
      5.851736  4.410083  7.778322     0.082836    0.172481   -0.045312  
      7.232275  0.584821  2.052923     0.082836   -0.172481    0.045312  
      1.490399  7.065702  7.778322     0.082836   -0.172481   -0.045312  
      1.178486  1.789068  2.037196     0.107614    0.045654   -0.017412  
      7.544188  5.861456  7.762595     0.107614    0.045654    0.017412  
      5.539823  2.036194  2.037196     0.107614   -0.045654   -0.017412  
      3.182851  5.614330  7.762595     0.107614   -0.045654    0.017412  
      3.887500  5.580352  0.479053     0.025263   -0.016105   -0.007720  
      4.835174  2.070172  6.204451     0.025263   -0.016105    0.007720  
      8.248836  5.895434  0.479053     0.025263    0.016105   -0.007720  
      0.473837  1.755090  6.204451     0.025263    0.016105    0.007720  
      2.199211  7.041830  0.443829     0.023416   -0.033397    0.013583  
      6.523463  0.608693  6.169228     0.023416   -0.033397   -0.013583  
      6.560548  4.433955  0.443829     0.023416    0.033397    0.013583  
      2.162126  3.216569  6.169228     0.023416    0.033397   -0.013583  
      4.959438  4.934854  3.060318     0.006206    0.014297   -0.026082  
      3.763236  2.715669  8.785716     0.006206    0.014297    0.026082  
      0.598101  6.540931  3.060318     0.006206   -0.014297   -0.026082  
      8.124573  1.109593  8.785716     0.006206   -0.014297    0.026082  
      4.399996  4.877379  5.220957     0.005016   -0.006747   -0.027208  
      4.322678  2.773144 10.946356     0.005016   -0.006747    0.027208  
      0.038659  6.598406  5.220957     0.005016    0.006747   -0.027208  
      8.684015  1.052118 10.946356     0.005016    0.006747    0.027208  
      2.372443  2.124064  1.739431    -0.254804   -0.270208   -0.026119  
      6.350230  5.526460  7.464830    -0.254804   -0.270208    0.026119  
      6.733780  1.701198  1.739431    -0.254804    0.270208   -0.026119  
      1.988894  5.949326  7.464830    -0.254804    0.270208    0.026119  
      2.811679  6.048306  0.951557    -0.056070    0.054081   -0.007335  
      5.910995  1.602218  6.676955    -0.056070    0.054081    0.007335  
      7.173016  5.427480  0.951557    -0.056070   -0.054081   -0.007335  
      1.549658  2.223044  6.676955    -0.056070   -0.054081    0.007335  
      4.707181  4.302981  4.136493    -0.017588   -0.008217    0.069723  
      4.015493  3.347543  9.861892    -0.017588   -0.008217   -0.069723  
      0.345844  7.172805  4.136493    -0.017588    0.008217    0.069723  
      8.376830  0.477719  9.861892    -0.017588    0.008217   -0.069723  
      2.988324  1.397349  1.170667     0.078124    0.047528   -0.006205  
      5.734350  6.253175  6.896065     0.078124    0.047528    0.006205  
      7.349660  2.427913  1.170667     0.078124   -0.047528   -0.006205  
      1.373013  5.222611  6.896065     0.078124   -0.047528    0.006205  
      2.377273  5.572050  1.853153     0.002580    0.000352   -0.001514  
      6.345400  2.078474  7.578551     0.002580    0.000352    0.001514  
      6.738610  5.903736  1.853153     0.002580   -0.000352   -0.001514  
      1.984064  1.746788  7.578551     0.002580   -0.000352    0.001514  
      4.762692  3.195889  4.114365     0.003408   -0.000805   -0.016479  
      3.959981  4.454636  9.839763     0.003408   -0.000805    0.016479  
      0.401355  0.629373  4.114365     0.003408    0.000805   -0.016479  
      8.321318  7.021150  9.839763     0.003408    0.000805    0.016479  
      0.716092  4.851590  3.463003    -0.079519   -0.025625   -0.088822  
      8.006581  2.798934  9.188402    -0.079519   -0.025625    0.088822  
      5.077429  6.624195  3.463003    -0.079519    0.025625   -0.088822  
      3.645245  1.026328  9.188402    -0.079519    0.025625    0.088822  
      0.741173  3.152472  3.130741    -0.023831    0.050283   -0.031016  
      7.981501  4.498052  8.856139    -0.023831    0.050283    0.031016  
      5.102510  0.672790  3.130741    -0.023831   -0.050283   -0.031016  
      3.620164  6.977734  8.856139    -0.023831   -0.050283    0.031016  
      1.385738  3.727029  4.604545    -0.069114   -0.055145    0.076677  
      7.336936  3.923495 10.329944    -0.069114   -0.055145   -0.076677  
      5.747075  0.098233  4.604545    -0.069114    0.055145    0.076677  
      2.975599  7.552291 10.329944    -0.069114    0.055145   -0.076677  
      7.950181  4.680417  4.997469    -0.013842   -0.003258    0.004273  
      0.772493  2.970107 10.722868    -0.013842   -0.003258   -0.004273  
      3.588844  6.795369  4.997469    -0.013842    0.003258    0.004273  
      5.133830  0.855155 10.722868    -0.013842    0.003258   -0.004273  
      8.132399  3.031491  5.173692     0.007988    0.002586   -0.002380  
      0.590274  4.619033 10.899090     0.007988    0.002586    0.002380  
      3.771062  0.793771  5.173692     0.007988   -0.002586   -0.002380  
      4.951611  6.856753 10.899090     0.007988   -0.002586    0.002380  
      0.630904  3.881737  3.882366     0.029739   -0.005332   -0.002172  
      8.091770  3.768787  9.607764     0.029739   -0.005332    0.002172  
      4.992241  7.594049  3.882366     0.029739    0.005332   -0.002172  
      3.730432  0.056475  9.607764     0.029739    0.005332    0.002172  
      8.045811  3.792551  4.477018     0.011988    0.005260    0.005222  
      0.676863  3.857973 10.202416     0.011988    0.005260   -0.005222  
      3.684474  0.032711  4.477018     0.011988   -0.005260    0.005222  
      5.038200  7.617813 10.202416     0.011988   -0.005260   -0.005222  
      4.723729  3.820327  1.265207     0.009776   -0.004513   -0.000680  
      3.998945  3.830197  6.990605     0.009776   -0.004513    0.000680  
      0.362392  0.004935  1.265207     0.009776    0.004513   -0.000680  
      8.360281  7.645589  6.990605     0.009776    0.004513    0.000680  

  53 f  =   47.027687 THz   295.483674 2PiTHz 1568.674749 cm-1   194.490951 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.007395   -0.009069    0.001966  
      5.851736  4.410083  7.778322     0.007395    0.009069    0.001966  
      7.232275  0.584821  2.052923     0.007395   -0.009069   -0.001966  
      1.490399  7.065702  7.778322    -0.007395    0.009069   -0.001966  
      1.178486  1.789068  2.037196    -0.018720   -0.001743    0.003099  
      7.544188  5.861456  7.762595     0.018720    0.001743    0.003099  
      5.539823  2.036194  2.037196     0.018720   -0.001743   -0.003099  
      3.182851  5.614330  7.762595    -0.018720    0.001743   -0.003099  
      3.887500  5.580352  0.479053     0.016673   -0.003900   -0.007159  
      4.835174  2.070172  6.204451    -0.016673    0.003900   -0.007159  
      8.248836  5.895434  0.479053    -0.016673   -0.003900    0.007159  
      0.473837  1.755090  6.204451     0.016673    0.003900    0.007159  
      2.199211  7.041830  0.443829     0.004606   -0.003354   -0.001271  
      6.523463  0.608693  6.169228    -0.004606    0.003354   -0.001271  
      6.560548  4.433955  0.443829    -0.004606   -0.003354    0.001271  
      2.162126  3.216569  6.169228     0.004606    0.003354    0.001271  
      4.959438  4.934854  3.060318     0.028408    0.058957   -0.129452  
      3.763236  2.715669  8.785716    -0.028408   -0.058957   -0.129452  
      0.598101  6.540931  3.060318    -0.028408    0.058957    0.129452  
      8.124573  1.109593  8.785716     0.028408   -0.058957    0.129452  
      4.399996  4.877379  5.220957     0.043543   -0.070875   -0.162303  
      4.322678  2.773144 10.946356    -0.043543    0.070875   -0.162303  
      0.038659  6.598406  5.220957    -0.043543   -0.070875    0.162303  
      8.684015  1.052118 10.946356     0.043543    0.070875    0.162303  
      2.372443  2.124064  1.739431     0.031877    0.016052   -0.003641  
      6.350230  5.526460  7.464830    -0.031877   -0.016052   -0.003641  
      6.733780  1.701198  1.739431    -0.031877    0.016052    0.003641  
      1.988894  5.949326  7.464830     0.031877   -0.016052    0.003641  
      2.811679  6.048306  0.951557    -0.020928    0.011528    0.006347  
      5.910995  1.602218  6.676955     0.020928   -0.011528    0.006347  
      7.173016  5.427480  0.951557     0.020928    0.011528   -0.006347  
      1.549658  2.223044  6.676955    -0.020928   -0.011528   -0.006347  
      4.707181  4.302981  4.136493    -0.094185    0.008722    0.370354  
      4.015493  3.347543  9.861892     0.094185   -0.008722    0.370354  
      0.345844  7.172805  4.136493     0.094185    0.008722   -0.370354  
      8.376830  0.477719  9.861892    -0.094185   -0.008722   -0.370354  
      2.988324  1.397349  1.170667     0.005974    0.002545   -0.004739  
      5.734350  6.253175  6.896065    -0.005974   -0.002545   -0.004739  
      7.349660  2.427913  1.170667    -0.005974    0.002545    0.004739  
      1.373013  5.222611  6.896065     0.005974   -0.002545    0.004739  
      2.377273  5.572050  1.853153    -0.014799    0.011925    0.002700  
      6.345400  2.078474  7.578551     0.014799   -0.011925    0.002700  
      6.738610  5.903736  1.853153     0.014799    0.011925   -0.002700  
      1.984064  1.746788  7.578551    -0.014799   -0.011925   -0.002700  
      4.762692  3.195889  4.114365     0.021424    0.009369   -0.080427  
      3.959981  4.454636  9.839763    -0.021424   -0.009369   -0.080427  
      0.401355  0.629373  4.114365    -0.021424    0.009369    0.080427  
      8.321318  7.021150  9.839763     0.021424   -0.009369    0.080427  
      0.716092  4.851590  3.463003    -0.056851   -0.014177    0.006235  
      8.006581  2.798934  9.188402     0.056851    0.014177    0.006235  
      5.077429  6.624195  3.463003     0.056851   -0.014177   -0.006235  
      3.645245  1.026328  9.188402    -0.056851    0.014177   -0.006235  
      0.741173  3.152472  3.130741    -0.091502    0.008122   -0.018024  
      7.981501  4.498052  8.856139     0.091502   -0.008122   -0.018024  
      5.102510  0.672790  3.130741     0.091502    0.008122    0.018024  
      3.620164  6.977734  8.856139    -0.091502   -0.008122    0.018024  
      1.385738  3.727029  4.604545    -0.043173    0.017863    0.060657  
      7.336936  3.923495 10.329944     0.043173   -0.017863    0.060657  
      5.747075  0.098233  4.604545     0.043173    0.017863   -0.060657  
      2.975599  7.552291 10.329944    -0.043173   -0.017863   -0.060657  
      7.950181  4.680417  4.997469     0.020944    0.050895   -0.071371  
      0.772493  2.970107 10.722868    -0.020944   -0.050895   -0.071371  
      3.588844  6.795369  4.997469    -0.020944    0.050895    0.071371  
      5.133830  0.855155 10.722868     0.020944   -0.050895    0.071371  
      8.132399  3.031491  5.173692     0.054350   -0.058785   -0.070094  
      0.590274  4.619033 10.899090    -0.054350    0.058785   -0.070094  
      3.771062  0.793771  5.173692    -0.054350   -0.058785    0.070094  
      4.951611  6.856753 10.899090     0.054350    0.058785    0.070094  
      0.630904  3.881737  3.882366     0.033769    0.004700   -0.000573  
      8.091770  3.768787  9.607764    -0.033769   -0.004700   -0.000573  
      4.992241  7.594049  3.882366    -0.033769    0.004700    0.000573  
      3.730432  0.056475  9.607764     0.033769   -0.004700    0.000573  
      8.045811  3.792551  4.477018    -0.009806   -0.000456    0.019782  
      0.676863  3.857973 10.202416     0.009806    0.000456    0.019782  
      3.684474  0.032711  4.477018     0.009806   -0.000456   -0.019782  
      5.038200  7.617813 10.202416    -0.009806    0.000456   -0.019782  
      4.723729  3.820327  1.265207    -0.000983   -0.006770   -0.010920  
      3.998945  3.830197  6.990605     0.000983    0.006770   -0.010920  
      0.362392  0.004935  1.265207     0.000983   -0.006770    0.010920  
      8.360281  7.645589  6.990605    -0.000983    0.006770    0.010920  

  54 f  =   46.935535 THz   294.904661 2PiTHz 1565.600864 cm-1   194.109838 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.009237    0.012104    0.002883  
      5.851736  4.410083  7.778322     0.009237    0.012104   -0.002883  
      7.232275  0.584821  2.052923     0.009237   -0.012104    0.002883  
      1.490399  7.065702  7.778322     0.009237   -0.012104   -0.002883  
      1.178486  1.789068  2.037196     0.022841    0.007194   -0.007757  
      7.544188  5.861456  7.762595     0.022841    0.007194    0.007757  
      5.539823  2.036194  2.037196     0.022841   -0.007194   -0.007757  
      3.182851  5.614330  7.762595     0.022841   -0.007194    0.007757  
      3.887500  5.580352  0.479053    -0.152180    0.073053    0.060577  
      4.835174  2.070172  6.204451    -0.152180    0.073053   -0.060577  
      8.248836  5.895434  0.479053    -0.152180   -0.073053    0.060577  
      0.473837  1.755090  6.204451    -0.152180   -0.073053   -0.060577  
      2.199211  7.041830  0.443829    -0.074341    0.110112   -0.046124  
      6.523463  0.608693  6.169228    -0.074341    0.110112    0.046124  
      6.560548  4.433955  0.443829    -0.074341   -0.110112   -0.046124  
      2.162126  3.216569  6.169228    -0.074341   -0.110112    0.046124  
      4.959438  4.934854  3.060318     0.005373   -0.004399   -0.013619  
      3.763236  2.715669  8.785716     0.005373   -0.004399    0.013619  
      0.598101  6.540931  3.060318     0.005373    0.004399   -0.013619  
      8.124573  1.109593  8.785716     0.005373    0.004399    0.013619  
      4.399996  4.877379  5.220957     0.007064   -0.012493   -0.021803  
      4.322678  2.773144 10.946356     0.007064   -0.012493    0.021803  
      0.038659  6.598406  5.220957     0.007064    0.012493   -0.021803  
      8.684015  1.052118 10.946356     0.007064    0.012493    0.021803  
      2.372443  2.124064  1.739431    -0.049189   -0.035212    0.002711  
      6.350230  5.526460  7.464830    -0.049189   -0.035212   -0.002711  
      6.733780  1.701198  1.739431    -0.049189    0.035212    0.002711  
      1.988894  5.949326  7.464830    -0.049189    0.035212   -0.002711  
      2.811679  6.048306  0.951557     0.298343   -0.239532   -0.013341  
      5.910995  1.602218  6.676955     0.298343   -0.239532    0.013341  
      7.173016  5.427480  0.951557     0.298343    0.239532   -0.013341  
      1.549658  2.223044  6.676955     0.298343    0.239532    0.013341  
      4.707181  4.302981  4.136493    -0.010942    0.012667    0.047395  
      4.015493  3.347543  9.861892    -0.010942    0.012667   -0.047395  
      0.345844  7.172805  4.136493    -0.010942   -0.012667    0.047395  
      8.376830  0.477719  9.861892    -0.010942   -0.012667   -0.047395  
      2.988324  1.397349  1.170667     0.033876    0.029478    0.002949  
      5.734350  6.253175  6.896065     0.033876    0.029478   -0.002949  
      7.349660  2.427913  1.170667     0.033876   -0.029478    0.002949  
      1.373013  5.222611  6.896065     0.033876   -0.029478   -0.002949  
      2.377273  5.572050  1.853153    -0.066356    0.060525   -0.008448  
      6.345400  2.078474  7.578551    -0.066356    0.060525    0.008448  
      6.738610  5.903736  1.853153    -0.066356   -0.060525   -0.008448  
      1.984064  1.746788  7.578551    -0.066356   -0.060525    0.008448  
      4.762692  3.195889  4.114365     0.003372    0.006586   -0.025014  
      3.959981  4.454636  9.839763     0.003372    0.006586    0.025014  
      0.401355  0.629373  4.114365     0.003372   -0.006586   -0.025014  
      8.321318  7.021150  9.839763     0.003372   -0.006586    0.025014  
      0.716092  4.851590  3.463003    -0.090009    0.051640    0.061989  
      8.006581  2.798934  9.188402    -0.090009    0.051640   -0.061989  
      5.077429  6.624195  3.463003    -0.090009   -0.051640    0.061989  
      3.645245  1.026328  9.188402    -0.090009   -0.051640   -0.061989  
      0.741173  3.152472  3.130741    -0.043583   -0.071871    0.059760  
      7.981501  4.498052  8.856139    -0.043583   -0.071871   -0.059760  
      5.102510  0.672790  3.130741    -0.043583    0.071871    0.059760  
      3.620164  6.977734  8.856139    -0.043583    0.071871   -0.059760  
      1.385738  3.727029  4.604545    -0.050056   -0.039918    0.026928  
      7.336936  3.923495 10.329944    -0.050056   -0.039918   -0.026928  
      5.747075  0.098233  4.604545    -0.050056    0.039918    0.026928  
      2.975599  7.552291 10.329944    -0.050056    0.039918   -0.026928  
      7.950181  4.680417  4.997469     0.006313    0.003231   -0.008690  
      0.772493  2.970107 10.722868     0.006313    0.003231    0.008690  
      3.588844  6.795369  4.997469     0.006313   -0.003231   -0.008690  
      5.133830  0.855155 10.722868     0.006313   -0.003231    0.008690  
      8.132399  3.031491  5.173692    -0.015345   -0.004401    0.001191  
      0.590274  4.619033 10.899090    -0.015345   -0.004401   -0.001191  
      3.771062  0.793771  5.173692    -0.015345    0.004401    0.001191  
      4.951611  6.856753 10.899090    -0.015345    0.004401   -0.001191  
      0.630904  3.881737  3.882366     0.035886    0.009375   -0.023738  
      8.091770  3.768787  9.607764     0.035886    0.009375    0.023738  
      4.992241  7.594049  3.882366     0.035886   -0.009375   -0.023738  
      3.730432  0.056475  9.607764     0.035886   -0.009375    0.023738  
      8.045811  3.792551  4.477018     0.013267    0.003824   -0.005659  
      0.676863  3.857973 10.202416     0.013267    0.003824    0.005659  
      3.684474  0.032711  4.477018     0.013267   -0.003824   -0.005659  
      5.038200  7.617813 10.202416     0.013267   -0.003824    0.005659  
      4.723729  3.820327  1.265207    -0.006696    0.002800    0.000584  
      3.998945  3.830197  6.990605    -0.006696    0.002800   -0.000584  
      0.362392  0.004935  1.265207    -0.006696   -0.002800    0.000584  
      8.360281  7.645589  6.990605    -0.006696   -0.002800   -0.000584  

  55 f  =   46.700380 THz   293.427143 2PiTHz 1557.756959 cm-1   193.137317 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.047047    0.088596    0.023975  
      5.851736  4.410083  7.778322    -0.047047   -0.088596    0.023975  
      7.232275  0.584821  2.052923     0.047047   -0.088596    0.023975  
      1.490399  7.065702  7.778322    -0.047047    0.088596    0.023975  
      1.178486  1.789068  2.037196     0.061169    0.024284   -0.009688  
      7.544188  5.861456  7.762595    -0.061169   -0.024284   -0.009688  
      5.539823  2.036194  2.037196     0.061169   -0.024284   -0.009688  
      3.182851  5.614330  7.762595    -0.061169    0.024284   -0.009688  
      3.887500  5.580352  0.479053    -0.133752    0.062726    0.054625  
      4.835174  2.070172  6.204451     0.133752   -0.062726    0.054625  
      8.248836  5.895434  0.479053    -0.133752   -0.062726    0.054625  
      0.473837  1.755090  6.204451     0.133752    0.062726    0.054625  
      2.199211  7.041830  0.443829    -0.064975    0.091908   -0.036672  
      6.523463  0.608693  6.169228     0.064975   -0.091908   -0.036672  
      6.560548  4.433955  0.443829    -0.064975   -0.091908   -0.036672  
      2.162126  3.216569  6.169228     0.064975    0.091908   -0.036672  
      4.959438  4.934854  3.060318     0.008018    0.019861   -0.030604  
      3.763236  2.715669  8.785716    -0.008018   -0.019861   -0.030604  
      0.598101  6.540931  3.060318     0.008018   -0.019861   -0.030604  
      8.124573  1.109593  8.785716    -0.008018    0.019861   -0.030604  
      4.399996  4.877379  5.220957     0.008851   -0.012659   -0.035162  
      4.322678  2.773144 10.946356    -0.008851    0.012659   -0.035162  
      0.038659  6.598406  5.220957     0.008851    0.012659   -0.035162  
      8.684015  1.052118 10.946356    -0.008851   -0.012659   -0.035162  
      2.372443  2.124064  1.739431    -0.152451   -0.151692   -0.011081  
      6.350230  5.526460  7.464830     0.152451    0.151692   -0.011081  
      6.733780  1.701198  1.739431    -0.152451    0.151692   -0.011081  
      1.988894  5.949326  7.464830     0.152451   -0.151692   -0.011081  
      2.811679  6.048306  0.951557     0.261960   -0.206264   -0.014865  
      5.910995  1.602218  6.676955    -0.261960    0.206264   -0.014865  
      7.173016  5.427480  0.951557     0.261960    0.206264   -0.014865  
      1.549658  2.223044  6.676955    -0.261960   -0.206264   -0.014865  
      4.707181  4.302981  4.136493    -0.020924   -0.009494    0.085098  
      4.015493  3.347543  9.861892     0.020924    0.009494    0.085098  
      0.345844  7.172805  4.136493    -0.020924    0.009494    0.085098  
      8.376830  0.477719  9.861892     0.020924   -0.009494    0.085098  
      2.988324  1.397349  1.170667     0.068108    0.049910   -0.002454  
      5.734350  6.253175  6.896065    -0.068108   -0.049910   -0.002454  
      7.349660  2.427913  1.170667     0.068108   -0.049910   -0.002454  
      1.373013  5.222611  6.896065    -0.068108    0.049910   -0.002454  
      2.377273  5.572050  1.853153    -0.061926    0.056860   -0.009677  
      6.345400  2.078474  7.578551     0.061926   -0.056860   -0.009677  
      6.738610  5.903736  1.853153    -0.061926   -0.056860   -0.009677  
      1.984064  1.746788  7.578551     0.061926    0.056860   -0.009677  
      4.762692  3.195889  4.114365     0.004604   -0.001693   -0.009000  
      3.959981  4.454636  9.839763    -0.004604    0.001693   -0.009000  
      0.401355  0.629373  4.114365     0.004604    0.001693   -0.009000  
      8.321318  7.021150  9.839763    -0.004604   -0.001693   -0.009000  
      0.716092  4.851590  3.463003     0.017753   -0.034323   -0.066670  
      8.006581  2.798934  9.188402    -0.017753    0.034323   -0.066670  
      5.077429  6.624195  3.463003     0.017753    0.034323   -0.066670  
      3.645245  1.026328  9.188402    -0.017753   -0.034323   -0.066670  
      0.741173  3.152472  3.130741     0.022543    0.055044   -0.038606  
      7.981501  4.498052  8.856139    -0.022543   -0.055044   -0.038606  
      5.102510  0.672790  3.130741     0.022543   -0.055044   -0.038606  
      3.620164  6.977734  8.856139    -0.022543    0.055044   -0.038606  
      1.385738  3.727029  4.604545     0.008773   -0.001295    0.010025  
      7.336936  3.923495 10.329944    -0.008773    0.001295    0.010025  
      5.747075  0.098233  4.604545     0.008773    0.001295    0.010025  
      2.975599  7.552291 10.329944    -0.008773   -0.001295    0.010025  
      7.950181  4.680417  4.997469    -0.015414   -0.016900    0.025815  
      0.772493  2.970107 10.722868     0.015414    0.016900    0.025815  
      3.588844  6.795369  4.997469    -0.015414    0.016900    0.025815  
      5.133830  0.855155 10.722868     0.015414   -0.016900    0.025815  
      8.132399  3.031491  5.173692     0.011522    0.018055    0.011362  
      0.590274  4.619033 10.899090    -0.011522   -0.018055    0.011362  
      3.771062  0.793771  5.173692     0.011522   -0.018055    0.011362  
      4.951611  6.856753 10.899090    -0.011522    0.018055    0.011362  
      0.630904  3.881737  3.882366    -0.012061   -0.010874    0.009516  
      8.091770  3.768787  9.607764     0.012061    0.010874    0.009516  
      4.992241  7.594049  3.882366    -0.012061    0.010874    0.009516  
      3.730432  0.056475  9.607764     0.012061   -0.010874    0.009516  
      8.045811  3.792551  4.477018    -0.000744    0.003428   -0.001858  
      0.676863  3.857973 10.202416     0.000744   -0.003428   -0.001858  
      3.684474  0.032711  4.477018    -0.000744   -0.003428   -0.001858  
      5.038200  7.617813 10.202416     0.000744    0.003428   -0.001858  
      4.723729  3.820327  1.265207    -0.003102   -0.000443   -0.002610  
      3.998945  3.830197  6.990605     0.003102    0.000443   -0.002610  
      0.362392  0.004935  1.265207    -0.003102    0.000443   -0.002610  
      8.360281  7.645589  6.990605     0.003102   -0.000443   -0.002610  

  56 f  =   46.505712 THz   292.204009 2PiTHz 1551.263539 cm-1   192.332235 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.036346    0.081498    0.023265  
      5.851736  4.410083  7.778322     0.036346    0.081498   -0.023265  
      7.232275  0.584821  2.052923    -0.036346    0.081498   -0.023265  
      1.490399  7.065702  7.778322    -0.036346    0.081498    0.023265  
      1.178486  1.789068  2.037196     0.043370    0.020232   -0.009905  
      7.544188  5.861456  7.762595     0.043370    0.020232    0.009905  
      5.539823  2.036194  2.037196    -0.043370    0.020232    0.009905  
      3.182851  5.614330  7.762595    -0.043370    0.020232   -0.009905  
      3.887500  5.580352  0.479053     0.048478   -0.025492   -0.018434  
      4.835174  2.070172  6.204451     0.048478   -0.025492    0.018434  
      8.248836  5.895434  0.479053    -0.048478   -0.025492    0.018434  
      0.473837  1.755090  6.204451    -0.048478   -0.025492   -0.018434  
      2.199211  7.041830  0.443829     0.028067   -0.043519    0.020983  
      6.523463  0.608693  6.169228     0.028067   -0.043519   -0.020983  
      6.560548  4.433955  0.443829    -0.028067   -0.043519   -0.020983  
      2.162126  3.216569  6.169228    -0.028067   -0.043519    0.020983  
      4.959438  4.934854  3.060318    -0.028737   -0.051055    0.112567  
      3.763236  2.715669  8.785716    -0.028737   -0.051055   -0.112567  
      0.598101  6.540931  3.060318     0.028737   -0.051055   -0.112567  
      8.124573  1.109593  8.785716     0.028737   -0.051055    0.112567  
      4.399996  4.877379  5.220957    -0.037610    0.062132    0.138854  
      4.322678  2.773144 10.946356    -0.037610    0.062132   -0.138854  
      0.038659  6.598406  5.220957     0.037610    0.062132   -0.138854  
      8.684015  1.052118 10.946356     0.037610    0.062132    0.138854  
      2.372443  2.124064  1.739431    -0.110348   -0.127610   -0.014417  
      6.350230  5.526460  7.464830    -0.110348   -0.127610    0.014417  
      6.733780  1.701198  1.739431     0.110348   -0.127610    0.014417  
      1.988894  5.949326  7.464830     0.110348   -0.127610   -0.014417  
      2.811679  6.048306  0.951557    -0.107334    0.095931   -0.006275  
      5.910995  1.602218  6.676955    -0.107334    0.095931    0.006275  
      7.173016  5.427480  0.951557     0.107334    0.095931    0.006275  
      1.549658  2.223044  6.676955     0.107334    0.095931   -0.006275  
      4.707181  4.302981  4.136493     0.084775   -0.006879   -0.332449  
      4.015493  3.347543  9.861892     0.084775   -0.006879    0.332449  
      0.345844  7.172805  4.136493    -0.084775   -0.006879    0.332449  
      8.376830  0.477719  9.861892    -0.084775   -0.006879   -0.332449  
      2.988324  1.397349  1.170667     0.035956    0.020173   -0.004718  
      5.734350  6.253175  6.896065     0.035956    0.020173    0.004718  
      7.349660  2.427913  1.170667    -0.035956    0.020173    0.004718  
      1.373013  5.222611  6.896065    -0.035956    0.020173   -0.004718  
      2.377273  5.572050  1.853153     0.038466   -0.030229    0.001003  
      6.345400  2.078474  7.578551     0.038466   -0.030229   -0.001003  
      6.738610  5.903736  1.853153    -0.038466   -0.030229   -0.001003  
      1.984064  1.746788  7.578551    -0.038466   -0.030229    0.001003  
      4.762692  3.195889  4.114365    -0.021283   -0.008284    0.088174  
      3.959981  4.454636  9.839763    -0.021283   -0.008284   -0.088174  
      0.401355  0.629373  4.114365     0.021283   -0.008284   -0.088174  
      8.321318  7.021150  9.839763     0.021283   -0.008284    0.088174  
      0.716092  4.851590  3.463003    -0.038800    0.021167   -0.015024  
      8.006581  2.798934  9.188402    -0.038800    0.021167    0.015024  
      5.077429  6.624195  3.463003     0.038800    0.021167    0.015024  
      3.645245  1.026328  9.188402     0.038800    0.021167   -0.015024  
      0.741173  3.152472  3.130741     0.017563   -0.012232    0.018958  
      7.981501  4.498052  8.856139     0.017563   -0.012232   -0.018958  
      5.102510  0.672790  3.130741    -0.017563   -0.012232   -0.018958  
      3.620164  6.977734  8.856139    -0.017563   -0.012232    0.018958  
      1.385738  3.727029  4.604545    -0.026414   -0.045035    0.013167  
      7.336936  3.923495 10.329944    -0.026414   -0.045035   -0.013167  
      5.747075  0.098233  4.604545     0.026414   -0.045035   -0.013167  
      2.975599  7.552291 10.329944     0.026414   -0.045035    0.013167  
      7.950181  4.680417  4.997469    -0.006621   -0.027250    0.035947  
      0.772493  2.970107 10.722868    -0.006621   -0.027250   -0.035947  
      3.588844  6.795369  4.997469     0.006621   -0.027250   -0.035947  
      5.133830  0.855155 10.722868     0.006621   -0.027250    0.035947  
      8.132399  3.031491  5.173692    -0.031154    0.033561    0.041993  
      0.590274  4.619033 10.899090    -0.031154    0.033561   -0.041993  
      3.771062  0.793771  5.173692     0.031154    0.033561   -0.041993  
      4.951611  6.856753 10.899090     0.031154    0.033561    0.041993  
      0.630904  3.881737  3.882366     0.008023   -0.002679   -0.008483  
      8.091770  3.768787  9.607764     0.008023   -0.002679    0.008483  
      4.992241  7.594049  3.882366    -0.008023   -0.002679    0.008483  
      3.730432  0.056475  9.607764    -0.008023   -0.002679   -0.008483  
      8.045811  3.792551  4.477018     0.014834    0.003007   -0.013306  
      0.676863  3.857973 10.202416     0.014834    0.003007    0.013306  
      3.684474  0.032711  4.477018    -0.014834    0.003007    0.013306  
      5.038200  7.617813 10.202416    -0.014834    0.003007   -0.013306  
      4.723729  3.820327  1.265207    -0.000638    0.000738   -0.000388  
      3.998945  3.830197  6.990605    -0.000638    0.000738    0.000388  
      0.362392  0.004935  1.265207     0.000638    0.000738    0.000388  
      8.360281  7.645589  6.990605     0.000638    0.000738   -0.000388  

  57 f  =   45.504390 THz   285.912513 2PiTHz 1517.863010 cm-1   188.191096 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.026073    0.041105    0.006532  
      5.851736  4.410083  7.778322     0.026073    0.041105   -0.006532  
      7.232275  0.584821  2.052923    -0.026073    0.041105   -0.006532  
      1.490399  7.065702  7.778322    -0.026073    0.041105    0.006532  
      1.178486  1.789068  2.037196     0.027232    0.007729   -0.005863  
      7.544188  5.861456  7.762595     0.027232    0.007729    0.005863  
      5.539823  2.036194  2.037196    -0.027232    0.007729    0.005863  
      3.182851  5.614330  7.762595    -0.027232    0.007729   -0.005863  
      3.887500  5.580352  0.479053     0.027858   -0.010501   -0.014822  
      4.835174  2.070172  6.204451     0.027858   -0.010501    0.014822  
      8.248836  5.895434  0.479053    -0.027858   -0.010501    0.014822  
      0.473837  1.755090  6.204451    -0.027858   -0.010501   -0.014822  
      2.199211  7.041830  0.443829     0.016631   -0.006676   -0.003834  
      6.523463  0.608693  6.169228     0.016631   -0.006676    0.003834  
      6.560548  4.433955  0.443829    -0.016631   -0.006676    0.003834  
      2.162126  3.216569  6.169228    -0.016631   -0.006676   -0.003834  
      4.959438  4.934854  3.060318     0.006750   -0.005090   -0.010658  
      3.763236  2.715669  8.785716     0.006750   -0.005090    0.010658  
      0.598101  6.540931  3.060318    -0.006750   -0.005090    0.010658  
      8.124573  1.109593  8.785716    -0.006750   -0.005090   -0.010658  
      4.399996  4.877379  5.220957     0.001894   -0.003654   -0.005420  
      4.322678  2.773144 10.946356     0.001894   -0.003654    0.005420  
      0.038659  6.598406  5.220957    -0.001894   -0.003654    0.005420  
      8.684015  1.052118 10.946356    -0.001894   -0.003654   -0.005420  
      2.372443  2.124064  1.739431    -0.068010   -0.059559   -0.001065  
      6.350230  5.526460  7.464830    -0.068010   -0.059559    0.001065  
      6.733780  1.701198  1.739431     0.068010   -0.059559    0.001065  
      1.988894  5.949326  7.464830     0.068010   -0.059559   -0.001065  
      2.811679  6.048306  0.951557    -0.044688    0.020545    0.019365  
      5.910995  1.602218  6.676955    -0.044688    0.020545   -0.019365  
      7.173016  5.427480  0.951557     0.044688    0.020545   -0.019365  
      1.549658  2.223044  6.676955     0.044688    0.020545    0.019365  
      4.707181  4.302981  4.136493    -0.002341    0.007313    0.005729  
      4.015493  3.347543  9.861892    -0.002341    0.007313   -0.005729  
      0.345844  7.172805  4.136493     0.002341    0.007313   -0.005729  
      8.376830  0.477719  9.861892     0.002341    0.007313    0.005729  
      2.988324  1.397349  1.170667     0.011294    0.008015    0.001774  
      5.734350  6.253175  6.896065     0.011294    0.008015   -0.001774  
      7.349660  2.427913  1.170667    -0.011294    0.008015   -0.001774  
      1.373013  5.222611  6.896065    -0.011294    0.008015    0.001774  
      2.377273  5.572050  1.853153    -0.001474   -0.007794    0.005031  
      6.345400  2.078474  7.578551    -0.001474   -0.007794   -0.005031  
      6.738610  5.903736  1.853153     0.001474   -0.007794   -0.005031  
      1.984064  1.746788  7.578551     0.001474   -0.007794    0.005031  
      4.762692  3.195889  4.114365    -0.006256    0.002576    0.011910  
      3.959981  4.454636  9.839763    -0.006256    0.002576   -0.011910  
      0.401355  0.629373  4.114365     0.006256    0.002576   -0.011910  
      8.321318  7.021150  9.839763     0.006256    0.002576    0.011910  
      0.716092  4.851590  3.463003     0.278027   -0.081812   -0.084559  
      8.006581  2.798934  9.188402     0.278027   -0.081812    0.084559  
      5.077429  6.624195  3.463003    -0.278027   -0.081812    0.084559  
      3.645245  1.026328  9.188402    -0.278027   -0.081812   -0.084559  
      0.741173  3.152472  3.130741     0.184916    0.083215   -0.026922  
      7.981501  4.498052  8.856139     0.184916    0.083215    0.026922  
      5.102510  0.672790  3.130741    -0.184916    0.083215    0.026922  
      3.620164  6.977734  8.856139    -0.184916    0.083215   -0.026922  
      1.385738  3.727029  4.604545     0.164757    0.047161   -0.188936  
      7.336936  3.923495 10.329944     0.164757    0.047161    0.188936  
      5.747075  0.098233  4.604545    -0.164757    0.047161    0.188936  
      2.975599  7.552291 10.329944    -0.164757    0.047161   -0.188936  
      7.950181  4.680417  4.997469     0.060057    0.045709   -0.063455  
      0.772493  2.970107 10.722868     0.060057    0.045709    0.063455  
      3.588844  6.795369  4.997469    -0.060057    0.045709    0.063455  
      5.133830  0.855155 10.722868    -0.060057    0.045709   -0.063455  
      8.132399  3.031491  5.173692    -0.017806   -0.049502   -0.033473  
      0.590274  4.619033 10.899090    -0.017806   -0.049502    0.033473  
      3.771062  0.793771  5.173692     0.017806   -0.049502    0.033473  
      4.951611  6.856753 10.899090     0.017806   -0.049502   -0.033473  
      0.630904  3.881737  3.882366    -0.111153    0.018003    0.066544  
      8.091770  3.768787  9.607764    -0.111153    0.018003   -0.066544  
      4.992241  7.594049  3.882366     0.111153    0.018003   -0.066544  
      3.730432  0.056475  9.607764     0.111153    0.018003    0.066544  
      8.045811  3.792551  4.477018    -0.053465   -0.029320    0.032497  
      0.676863  3.857973 10.202416    -0.053465   -0.029320   -0.032497  
      3.684474  0.032711  4.477018     0.053465   -0.029320   -0.032497  
      5.038200  7.617813 10.202416     0.053465   -0.029320    0.032497  
      4.723729  3.820327  1.265207     0.000480    0.001691    0.001211  
      3.998945  3.830197  6.990605     0.000480    0.001691   -0.001211  
      0.362392  0.004935  1.265207    -0.000480    0.001691   -0.001211  
      8.360281  7.645589  6.990605    -0.000480    0.001691    0.001211  

  58 f  =   45.393494 THz   285.215734 2PiTHz 1514.163928 cm-1   187.732468 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.033060    0.057743    0.013009  
      5.851736  4.410083  7.778322    -0.033060   -0.057743    0.013009  
      7.232275  0.584821  2.052923    -0.033060    0.057743   -0.013009  
      1.490399  7.065702  7.778322     0.033060   -0.057743   -0.013009  
      1.178486  1.789068  2.037196     0.030859    0.011981   -0.007280  
      7.544188  5.861456  7.762595    -0.030859   -0.011981   -0.007280  
      5.539823  2.036194  2.037196    -0.030859    0.011981    0.007280  
      3.182851  5.614330  7.762595     0.030859   -0.011981    0.007280  
      3.887500  5.580352  0.479053    -0.025102    0.011942    0.010486  
      4.835174  2.070172  6.204451     0.025102   -0.011942    0.010486  
      8.248836  5.895434  0.479053     0.025102    0.011942   -0.010486  
      0.473837  1.755090  6.204451    -0.025102   -0.011942   -0.010486  
      2.199211  7.041830  0.443829    -0.026533    0.024921   -0.008051  
      6.523463  0.608693  6.169228     0.026533   -0.024921   -0.008051  
      6.560548  4.433955  0.443829     0.026533    0.024921    0.008051  
      2.162126  3.216569  6.169228    -0.026533   -0.024921    0.008051  
      4.959438  4.934854  3.060318     0.011851    0.004797   -0.031178  
      3.763236  2.715669  8.785716    -0.011851   -0.004797   -0.031178  
      0.598101  6.540931  3.060318    -0.011851    0.004797    0.031178  
      8.124573  1.109593  8.785716     0.011851   -0.004797    0.031178  
      4.399996  4.877379  5.220957     0.008455   -0.015313   -0.030490  
      4.322678  2.773144 10.946356    -0.008455    0.015313   -0.030490  
      0.038659  6.598406  5.220957    -0.008455   -0.015313    0.030490  
      8.684015  1.052118 10.946356     0.008455    0.015313    0.030490  
      2.372443  2.124064  1.739431    -0.084605   -0.087805   -0.005536  
      6.350230  5.526460  7.464830     0.084605    0.087805   -0.005536  
      6.733780  1.701198  1.739431     0.084605   -0.087805    0.005536  
      1.988894  5.949326  7.464830    -0.084605    0.087805    0.005536  
      2.811679  6.048306  0.951557     0.058166   -0.049277   -0.000365  
      5.910995  1.602218  6.676955    -0.058166    0.049277   -0.000365  
      7.173016  5.427480  0.951557    -0.058166   -0.049277    0.000365  
      1.549658  2.223044  6.676955     0.058166    0.049277    0.000365  
      4.707181  4.302981  4.136493    -0.017935    0.008419    0.069011  
      4.015493  3.347543  9.861892     0.017935   -0.008419    0.069011  
      0.345844  7.172805  4.136493     0.017935    0.008419   -0.069011  
      8.376830  0.477719  9.861892    -0.017935   -0.008419   -0.069011  
      2.988324  1.397349  1.170667     0.022970    0.015707   -0.001351  
      5.734350  6.253175  6.896065    -0.022970   -0.015707   -0.001351  
      7.349660  2.427913  1.170667    -0.022970    0.015707    0.001351  
      1.373013  5.222611  6.896065     0.022970   -0.015707    0.001351  
      2.377273  5.572050  1.853153    -0.014567    0.015841   -0.001063  
      6.345400  2.078474  7.578551     0.014567   -0.015841   -0.001063  
      6.738610  5.903736  1.853153     0.014567    0.015841    0.001063  
      1.984064  1.746788  7.578551    -0.014567   -0.015841    0.001063  
      4.762692  3.195889  4.114365    -0.002879    0.003958    0.000115  
      3.959981  4.454636  9.839763     0.002879   -0.003958    0.000115  
      0.401355  0.629373  4.114365     0.002879    0.003958   -0.000115  
      8.321318  7.021150  9.839763    -0.002879   -0.003958   -0.000115  
      0.716092  4.851590  3.463003     0.259915   -0.085990   -0.091902  
      8.006581  2.798934  9.188402    -0.259915    0.085990   -0.091902  
      5.077429  6.624195  3.463003    -0.259915   -0.085990    0.091902  
      3.645245  1.026328  9.188402     0.259915    0.085990    0.091902  
      0.741173  3.152472  3.130741     0.167984    0.086977   -0.030389  
      7.981501  4.498052  8.856139    -0.167984   -0.086977   -0.030389  
      5.102510  0.672790  3.130741    -0.167984    0.086977    0.030389  
      3.620164  6.977734  8.856139     0.167984   -0.086977    0.030389  
      1.385738  3.727029  4.604545     0.149415    0.041015   -0.171626  
      7.336936  3.923495 10.329944    -0.149415   -0.041015   -0.171626  
      5.747075  0.098233  4.604545    -0.149415    0.041015    0.171626  
      2.975599  7.552291 10.329944     0.149415   -0.041015    0.171626  
      7.950181  4.680417  4.997469     0.065245    0.054016   -0.075660  
      0.772493  2.970107 10.722868    -0.065245   -0.054016   -0.075660  
      3.588844  6.795369  4.997469    -0.065245    0.054016    0.075660  
      5.133830  0.855155 10.722868     0.065245   -0.054016    0.075660  
      8.132399  3.031491  5.173692    -0.011673   -0.060033   -0.044251  
      0.590274  4.619033 10.899090     0.011673    0.060033   -0.044251  
      3.771062  0.793771  5.173692     0.011673   -0.060033    0.044251  
      4.951611  6.856753 10.899090    -0.011673    0.060033    0.044251  
      0.630904  3.881737  3.882366    -0.101891    0.020854    0.065823  
      8.091770  3.768787  9.607764     0.101891   -0.020854    0.065823  
      4.992241  7.594049  3.882366     0.101891    0.020854   -0.065823  
      3.730432  0.056475  9.607764    -0.101891   -0.020854   -0.065823  
      8.045811  3.792551  4.477018    -0.054253   -0.029220    0.036686  
      0.676863  3.857973 10.202416     0.054253    0.029220    0.036686  
      3.684474  0.032711  4.477018     0.054253   -0.029220   -0.036686  
      5.038200  7.617813 10.202416    -0.054253    0.029220   -0.036686  
      4.723729  3.820327  1.265207    -0.001567    0.003394   -0.003429  
      3.998945  3.830197  6.990605     0.001567   -0.003394   -0.003429  
      0.362392  0.004935  1.265207     0.001567    0.003394    0.003429  
      8.360281  7.645589  6.990605    -0.001567   -0.003394    0.003429  

  59 f  =   45.370532 THz   285.071463 2PiTHz 1513.398013 cm-1   187.637507 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.029052   -0.052112   -0.011563  
      5.851736  4.410083  7.778322    -0.029052   -0.052112    0.011563  
      7.232275  0.584821  2.052923    -0.029052    0.052112   -0.011563  
      1.490399  7.065702  7.778322    -0.029052    0.052112    0.011563  
      1.178486  1.789068  2.037196    -0.027366   -0.010754    0.005496  
      7.544188  5.861456  7.762595    -0.027366   -0.010754   -0.005496  
      5.539823  2.036194  2.037196    -0.027366    0.010754    0.005496  
      3.182851  5.614330  7.762595    -0.027366    0.010754   -0.005496  
      3.887500  5.580352  0.479053     0.037044   -0.017428   -0.014298  
      4.835174  2.070172  6.204451     0.037044   -0.017428    0.014298  
      8.248836  5.895434  0.479053     0.037044    0.017428   -0.014298  
      0.473837  1.755090  6.204451     0.037044    0.017428    0.014298  
      2.199211  7.041830  0.443829     0.031043   -0.033835    0.012217  
      6.523463  0.608693  6.169228     0.031043   -0.033835   -0.012217  
      6.560548  4.433955  0.443829     0.031043    0.033835    0.012217  
      2.162126  3.216569  6.169228     0.031043    0.033835   -0.012217  
      4.959438  4.934854  3.060318     0.010572    0.003978   -0.023686  
      3.763236  2.715669  8.785716     0.010572    0.003978    0.023686  
      0.598101  6.540931  3.060318     0.010572   -0.003978   -0.023686  
      8.124573  1.109593  8.785716     0.010572   -0.003978    0.023686  
      4.399996  4.877379  5.220957     0.003912   -0.008764   -0.018057  
      4.322678  2.773144 10.946356     0.003912   -0.008764    0.018057  
      0.038659  6.598406  5.220957     0.003912    0.008764   -0.018057  
      8.684015  1.052118 10.946356     0.003912    0.008764    0.018057  
      2.372443  2.124064  1.739431     0.080177    0.082888    0.005977  
      6.350230  5.526460  7.464830     0.080177    0.082888   -0.005977  
      6.733780  1.701198  1.739431     0.080177   -0.082888    0.005977  
      1.988894  5.949326  7.464830     0.080177   -0.082888   -0.005977  
      2.811679  6.048306  0.951557    -0.082768    0.069811   -0.000581  
      5.910995  1.602218  6.676955    -0.082768    0.069811    0.000581  
      7.173016  5.427480  0.951557    -0.082768   -0.069811   -0.000581  
      1.549658  2.223044  6.676955    -0.082768   -0.069811    0.000581  
      4.707181  4.302981  4.136493    -0.009889    0.003218    0.040460  
      4.015493  3.347543  9.861892    -0.009889    0.003218   -0.040460  
      0.345844  7.172805  4.136493    -0.009889   -0.003218    0.040460  
      8.376830  0.477719  9.861892    -0.009889   -0.003218   -0.040460  
      2.988324  1.397349  1.170667    -0.027801   -0.020068    0.001514  
      5.734350  6.253175  6.896065    -0.027801   -0.020068   -0.001514  
      7.349660  2.427913  1.170667    -0.027801    0.020068    0.001514  
      1.373013  5.222611  6.896065    -0.027801    0.020068   -0.001514  
      2.377273  5.572050  1.853153     0.021355   -0.020459    0.001845  
      6.345400  2.078474  7.578551     0.021355   -0.020459   -0.001845  
      6.738610  5.903736  1.853153     0.021355    0.020459    0.001845  
      1.984064  1.746788  7.578551     0.021355    0.020459   -0.001845  
      4.762692  3.195889  4.114365    -0.004301    0.002320    0.004656  
      3.959981  4.454636  9.839763    -0.004301    0.002320   -0.004656  
      0.401355  0.629373  4.114365    -0.004301   -0.002320    0.004656  
      8.321318  7.021150  9.839763    -0.004301   -0.002320   -0.004656  
      0.716092  4.851590  3.463003    -0.270400    0.076164    0.074412  
      8.006581  2.798934  9.188402    -0.270400    0.076164   -0.074412  
      5.077429  6.624195  3.463003    -0.270400   -0.076164    0.074412  
      3.645245  1.026328  9.188402    -0.270400   -0.076164   -0.074412  
      0.741173  3.152472  3.130741    -0.170876   -0.073235    0.019851  
      7.981501  4.498052  8.856139    -0.170876   -0.073235   -0.019851  
      5.102510  0.672790  3.130741    -0.170876    0.073235    0.019851  
      3.620164  6.977734  8.856139    -0.170876    0.073235   -0.019851  
      1.385738  3.727029  4.604545    -0.156484   -0.047169    0.181993  
      7.336936  3.923495 10.329944    -0.156484   -0.047169   -0.181993  
      5.747075  0.098233  4.604545    -0.156484    0.047169    0.181993  
      2.975599  7.552291 10.329944    -0.156484    0.047169   -0.181993  
      7.950181  4.680417  4.997469    -0.058462   -0.043219    0.060554  
      0.772493  2.970107 10.722868    -0.058462   -0.043219   -0.060554  
      3.588844  6.795369  4.997469    -0.058462    0.043219    0.060554  
      5.133830  0.855155 10.722868    -0.058462    0.043219   -0.060554  
      8.132399  3.031491  5.173692     0.030016    0.045364    0.025740  
      0.590274  4.619033 10.899090     0.030016    0.045364   -0.025740  
      3.771062  0.793771  5.173692     0.030016   -0.045364    0.025740  
      4.951611  6.856753 10.899090     0.030016   -0.045364   -0.025740  
      0.630904  3.881737  3.882366     0.105352   -0.021539   -0.059189  
      8.091770  3.768787  9.607764     0.105352   -0.021539    0.059189  
      4.992241  7.594049  3.882366     0.105352    0.021539   -0.059189  
      3.730432  0.056475  9.607764     0.105352    0.021539    0.059189  
      8.045811  3.792551  4.477018     0.049192    0.031459   -0.031102  
      0.676863  3.857973 10.202416     0.049192    0.031459    0.031102  
      3.684474  0.032711  4.477018     0.049192   -0.031459   -0.031102  
      5.038200  7.617813 10.202416     0.049192   -0.031459    0.031102  
      4.723729  3.820327  1.265207     0.000824    0.000101    0.000324  
      3.998945  3.830197  6.990605     0.000824    0.000101   -0.000324  
      0.362392  0.004935  1.265207     0.000824   -0.000101    0.000324  
      8.360281  7.645589  6.990605     0.000824   -0.000101   -0.000324  

  60 f  =   45.350472 THz   284.945418 2PiTHz 1512.728863 cm-1   187.554543 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.027723    0.047857    0.008033  
      5.851736  4.410083  7.778322    -0.027723   -0.047857    0.008033  
      7.232275  0.584821  2.052923     0.027723   -0.047857    0.008033  
      1.490399  7.065702  7.778322    -0.027723    0.047857    0.008033  
      1.178486  1.789068  2.037196     0.028567    0.009198   -0.007746  
      7.544188  5.861456  7.762595    -0.028567   -0.009198   -0.007746  
      5.539823  2.036194  2.037196     0.028567   -0.009198   -0.007746  
      3.182851  5.614330  7.762595    -0.028567    0.009198   -0.007746  
      3.887500  5.580352  0.479053     0.043181   -0.017629   -0.021521  
      4.835174  2.070172  6.204451    -0.043181    0.017629   -0.021521  
      8.248836  5.895434  0.479053     0.043181    0.017629   -0.021521  
      0.473837  1.755090  6.204451    -0.043181   -0.017629   -0.021521  
      2.199211  7.041830  0.443829     0.019349   -0.012867   -0.000711  
      6.523463  0.608693  6.169228    -0.019349    0.012867   -0.000711  
      6.560548  4.433955  0.443829     0.019349    0.012867   -0.000711  
      2.162126  3.216569  6.169228    -0.019349   -0.012867   -0.000711  
      4.959438  4.934854  3.060318    -0.015161   -0.009480    0.039347  
      3.763236  2.715669  8.785716     0.015161    0.009480    0.039347  
      0.598101  6.540931  3.060318    -0.015161    0.009480    0.039347  
      8.124573  1.109593  8.785716     0.015161   -0.009480    0.039347  
      4.399996  4.877379  5.220957    -0.009770    0.019974    0.044644  
      4.322678  2.773144 10.946356     0.009770   -0.019974    0.044644  
      0.038659  6.598406  5.220957    -0.009770   -0.019974    0.044644  
      8.684015  1.052118 10.946356     0.009770    0.019974    0.044644  
      2.372443  2.124064  1.739431    -0.075608   -0.071263   -0.002320  
      6.350230  5.526460  7.464830     0.075608    0.071263   -0.002320  
      6.733780  1.701198  1.739431    -0.075608    0.071263   -0.002320  
      1.988894  5.949326  7.464830     0.075608   -0.071263   -0.002320  
      2.811679  6.048306  0.951557    -0.071432    0.037021    0.023071  
      5.910995  1.602218  6.676955     0.071432   -0.037021    0.023071  
      7.173016  5.427480  0.951557    -0.071432   -0.037021    0.023071  
      1.549658  2.223044  6.676955     0.071432    0.037021    0.023071  
      4.707181  4.302981  4.136493     0.024812   -0.009631   -0.099004  
      4.015493  3.347543  9.861892    -0.024812    0.009631   -0.099004  
      0.345844  7.172805  4.136493     0.024812    0.009631   -0.099004  
      8.376830  0.477719  9.861892    -0.024812   -0.009631   -0.099004  
      2.988324  1.397349  1.170667     0.015074    0.010776    0.001012  
      5.734350  6.253175  6.896065    -0.015074   -0.010776    0.001012  
      7.349660  2.427913  1.170667     0.015074   -0.010776    0.001012  
      1.373013  5.222611  6.896065    -0.015074    0.010776    0.001012  
      2.377273  5.572050  1.853153    -0.000050   -0.008700    0.006983  
      6.345400  2.078474  7.578551     0.000050    0.008700    0.006983  
      6.738610  5.903736  1.853153    -0.000050    0.008700    0.006983  
      1.984064  1.746788  7.578551     0.000050   -0.008700    0.006983  
      4.762692  3.195889  4.114365     0.000445   -0.005459    0.011626  
      3.959981  4.454636  9.839763    -0.000445    0.005459    0.011626  
      0.401355  0.629373  4.114365     0.000445    0.005459    0.011626  
      8.321318  7.021150  9.839763    -0.000445   -0.005459    0.011626  
      0.716092  4.851590  3.463003     0.264436   -0.083300   -0.083216  
      8.006581  2.798934  9.188402    -0.264436    0.083300   -0.083216  
      5.077429  6.624195  3.463003     0.264436    0.083300   -0.083216  
      3.645245  1.026328  9.188402    -0.264436   -0.083300   -0.083216  
      0.741173  3.152472  3.130741     0.164930    0.082516   -0.029489  
      7.981501  4.498052  8.856139    -0.164930   -0.082516   -0.029489  
      5.102510  0.672790  3.130741     0.164930   -0.082516   -0.029489  
      3.620164  6.977734  8.856139    -0.164930    0.082516   -0.029489  
      1.385738  3.727029  4.604545     0.151959    0.047649   -0.173623  
      7.336936  3.923495 10.329944    -0.151959   -0.047649   -0.173623  
      5.747075  0.098233  4.604545     0.151959   -0.047649   -0.173623  
      2.975599  7.552291 10.329944    -0.151959    0.047649   -0.173623  
      7.950181  4.680417  4.997469     0.061130    0.049214   -0.068301  
      0.772493  2.970107 10.722868    -0.061130   -0.049214   -0.068301  
      3.588844  6.795369  4.997469     0.061130   -0.049214   -0.068301  
      5.133830  0.855155 10.722868    -0.061130    0.049214   -0.068301  
      8.132399  3.031491  5.173692    -0.017288   -0.053543   -0.036513  
      0.590274  4.619033 10.899090     0.017288    0.053543   -0.036513  
      3.771062  0.793771  5.173692    -0.017288    0.053543   -0.036513  
      4.951611  6.856753 10.899090     0.017288   -0.053543   -0.036513  
      0.630904  3.881737  3.882366    -0.103178    0.021243    0.063734  
      8.091770  3.768787  9.607764     0.103178   -0.021243    0.063734  
      4.992241  7.594049  3.882366    -0.103178   -0.021243    0.063734  
      3.730432  0.056475  9.607764     0.103178    0.021243    0.063734  
      8.045811  3.792551  4.477018    -0.051637   -0.030390    0.033947  
      0.676863  3.857973 10.202416     0.051637    0.030390    0.033947  
      3.684474  0.032711  4.477018    -0.051637    0.030390    0.033947  
      5.038200  7.617813 10.202416     0.051637   -0.030390    0.033947  
      4.723729  3.820327  1.265207     0.003570   -0.001215    0.003919  
      3.998945  3.830197  6.990605    -0.003570    0.001215    0.003919  
      0.362392  0.004935  1.265207     0.003570    0.001215    0.003919  
      8.360281  7.645589  6.990605    -0.003570   -0.001215    0.003919  

  61 f  =   43.499316 THz   273.314263 2PiTHz 1450.980951 cm-1   179.898775 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.005511    0.003216   -0.001171  
      5.851736  4.410083  7.778322    -0.005511   -0.003216   -0.001171  
      7.232275  0.584821  2.052923    -0.005511    0.003216    0.001171  
      1.490399  7.065702  7.778322     0.005511   -0.003216    0.001171  
      1.178486  1.789068  2.037196     0.005284   -0.003266   -0.000221  
      7.544188  5.861456  7.762595    -0.005284    0.003266   -0.000221  
      5.539823  2.036194  2.037196    -0.005284   -0.003266    0.000221  
      3.182851  5.614330  7.762595     0.005284    0.003266    0.000221  
      3.887500  5.580352  0.479053    -0.017251    0.009098    0.007646  
      4.835174  2.070172  6.204451     0.017251   -0.009098    0.007646  
      8.248836  5.895434  0.479053     0.017251    0.009098   -0.007646  
      0.473837  1.755090  6.204451    -0.017251   -0.009098   -0.007646  
      2.199211  7.041830  0.443829    -0.002445   -0.002286    0.005581  
      6.523463  0.608693  6.169228     0.002445    0.002286    0.005581  
      6.560548  4.433955  0.443829     0.002445   -0.002286   -0.005581  
      2.162126  3.216569  6.169228    -0.002445    0.002286   -0.005581  
      4.959438  4.934854  3.060318    -0.003468   -0.002960    0.004387  
      3.763236  2.715669  8.785716     0.003468    0.002960    0.004387  
      0.598101  6.540931  3.060318     0.003468   -0.002960   -0.004387  
      8.124573  1.109593  8.785716    -0.003468    0.002960   -0.004387  
      4.399996  4.877379  5.220957     0.000151   -0.003824   -0.000624  
      4.322678  2.773144 10.946356    -0.000151    0.003824   -0.000624  
      0.038659  6.598406  5.220957    -0.000151   -0.003824    0.000624  
      8.684015  1.052118 10.946356     0.000151    0.003824    0.000624  
      2.372443  2.124064  1.739431    -0.018777   -0.005701    0.003704  
      6.350230  5.526460  7.464830     0.018777    0.005701    0.003704  
      6.733780  1.701198  1.739431     0.018777   -0.005701   -0.003704  
      1.988894  5.949326  7.464830    -0.018777    0.005701   -0.003704  
      2.811679  6.048306  0.951557     0.014815    0.002189   -0.014826  
      5.910995  1.602218  6.676955    -0.014815   -0.002189   -0.014826  
      7.173016  5.427480  0.951557    -0.014815    0.002189    0.014826  
      1.549658  2.223044  6.676955     0.014815   -0.002189    0.014826  
      4.707181  4.302981  4.136493     0.000750    0.003253    0.000292  
      4.015493  3.347543  9.861892    -0.000750   -0.003253    0.000292  
      0.345844  7.172805  4.136493    -0.000750    0.003253   -0.000292  
      8.376830  0.477719  9.861892     0.000750   -0.003253   -0.000292  
      2.988324  1.397349  1.170667     0.008042    0.011174    0.000106  
      5.734350  6.253175  6.896065    -0.008042   -0.011174    0.000106  
      7.349660  2.427913  1.170667    -0.008042    0.011174   -0.000106  
      1.373013  5.222611  6.896065     0.008042   -0.011174   -0.000106  
      2.377273  5.572050  1.853153     0.014794   -0.010340   -0.005526  
      6.345400  2.078474  7.578551    -0.014794    0.010340   -0.005526  
      6.738610  5.903736  1.853153    -0.014794   -0.010340    0.005526  
      1.984064  1.746788  7.578551     0.014794    0.010340    0.005526  
      4.762692  3.195889  4.114365    -0.000040    0.001417   -0.002956  
      3.959981  4.454636  9.839763     0.000040   -0.001417   -0.002956  
      0.401355  0.629373  4.114365     0.000040    0.001417    0.002956  
      8.321318  7.021150  9.839763    -0.000040   -0.001417    0.002956  
      0.716092  4.851590  3.463003    -0.065026   -0.011712    0.080811  
      8.006581  2.798934  9.188402     0.065026    0.011712    0.080811  
      5.077429  6.624195  3.463003     0.065026   -0.011712   -0.080811  
      3.645245  1.026328  9.188402    -0.065026    0.011712   -0.080811  
      0.741173  3.152472  3.130741     0.090130    0.083046   -0.112694  
      7.981501  4.498052  8.856139    -0.090130   -0.083046   -0.112694  
      5.102510  0.672790  3.130741    -0.090130    0.083046    0.112694  
      3.620164  6.977734  8.856139     0.090130   -0.083046    0.112694  
      1.385738  3.727029  4.604545     0.067552    0.139787   -0.031632  
      7.336936  3.923495 10.329944    -0.067552   -0.139787   -0.031632  
      5.747075  0.098233  4.604545    -0.067552    0.139787    0.031632  
      2.975599  7.552291 10.329944     0.067552   -0.139787    0.031632  
      7.950181  4.680417  4.997469    -0.221138   -0.046918    0.090248  
      0.772493  2.970107 10.722868     0.221138    0.046918    0.090248  
      3.588844  6.795369  4.997469     0.221138   -0.046918   -0.090248  
      5.133830  0.855155 10.722868    -0.221138    0.046918   -0.090248  
      8.132399  3.031491  5.173692     0.265634   -0.006662   -0.072813  
      0.590274  4.619033 10.899090    -0.265634    0.006662   -0.072813  
      3.771062  0.793771  5.173692    -0.265634   -0.006662    0.072813  
      4.951611  6.856753 10.899090     0.265634    0.006662    0.072813  
      0.630904  3.881737  3.882366    -0.000036   -0.167431    0.030675  
      8.091770  3.768787  9.607764     0.000036    0.167431    0.030675  
      4.992241  7.594049  3.882366     0.000036   -0.167431   -0.030675  
      3.730432  0.056475  9.607764    -0.000036    0.167431   -0.030675  
      8.045811  3.792551  4.477018    -0.034408    0.136385   -0.018365  
      0.676863  3.857973 10.202416     0.034408   -0.136385   -0.018365  
      3.684474  0.032711  4.477018     0.034408    0.136385    0.018365  
      5.038200  7.617813 10.202416    -0.034408   -0.136385    0.018365  
      4.723729  3.820327  1.265207    -0.000265    0.000732   -0.000315  
      3.998945  3.830197  6.990605     0.000265   -0.000732   -0.000315  
      0.362392  0.004935  1.265207     0.000265    0.000732    0.000315  
      8.360281  7.645589  6.990605    -0.000265   -0.000732    0.000315  

  62 f  =   43.455375 THz   273.038173 2PiTHz 1449.515238 cm-1   179.717049 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.003877    0.002952   -0.000093  
      5.851736  4.410083  7.778322    -0.003877   -0.002952   -0.000093  
      7.232275  0.584821  2.052923     0.003877   -0.002952   -0.000093  
      1.490399  7.065702  7.778322    -0.003877    0.002952   -0.000093  
      1.178486  1.789068  2.037196     0.002087   -0.005256    0.000367  
      7.544188  5.861456  7.762595    -0.002087    0.005256    0.000367  
      5.539823  2.036194  2.037196     0.002087    0.005256    0.000367  
      3.182851  5.614330  7.762595    -0.002087   -0.005256    0.000367  
      3.887500  5.580352  0.479053     0.010129   -0.009652   -0.001910  
      4.835174  2.070172  6.204451    -0.010129    0.009652   -0.001910  
      8.248836  5.895434  0.479053     0.010129    0.009652   -0.001910  
      0.473837  1.755090  6.204451    -0.010129   -0.009652   -0.001910  
      2.199211  7.041830  0.443829     0.009835   -0.012724   -0.000917  
      6.523463  0.608693  6.169228    -0.009835    0.012724   -0.000917  
      6.560548  4.433955  0.443829     0.009835    0.012724   -0.000917  
      2.162126  3.216569  6.169228    -0.009835   -0.012724   -0.000917  
      4.959438  4.934854  3.060318    -0.000194   -0.004311    0.004922  
      3.763236  2.715669  8.785716     0.000194    0.004311    0.004922  
      0.598101  6.540931  3.060318    -0.000194    0.004311    0.004922  
      8.124573  1.109593  8.785716     0.000194   -0.004311    0.004922  
      4.399996  4.877379  5.220957    -0.000750    0.002168    0.000746  
      4.322678  2.773144 10.946356     0.000750   -0.002168    0.000746  
      0.038659  6.598406  5.220957    -0.000750   -0.002168    0.000746  
      8.684015  1.052118 10.946356     0.000750    0.002168    0.000746  
      2.372443  2.124064  1.739431    -0.008329    0.001223    0.001977  
      6.350230  5.526460  7.464830     0.008329   -0.001223    0.001977  
      6.733780  1.701198  1.739431    -0.008329   -0.001223    0.001977  
      1.988894  5.949326  7.464830     0.008329    0.001223    0.001977  
      2.811679  6.048306  0.951557    -0.023764    0.021258    0.003027  
      5.910995  1.602218  6.676955     0.023764   -0.021258    0.003027  
      7.173016  5.427480  0.951557    -0.023764   -0.021258    0.003027  
      1.549658  2.223044  6.676955     0.023764    0.021258    0.003027  
      4.707181  4.302981  4.136493     0.004294    0.007639   -0.011323  
      4.015493  3.347543  9.861892    -0.004294   -0.007639   -0.011323  
      0.345844  7.172805  4.136493     0.004294   -0.007639   -0.011323  
      8.376830  0.477719  9.861892    -0.004294    0.007639   -0.011323  
      2.988324  1.397349  1.170667    -0.006469   -0.002100    0.000030  
      5.734350  6.253175  6.896065     0.006469    0.002100    0.000030  
      7.349660  2.427913  1.170667    -0.006469    0.002100    0.000030  
      1.373013  5.222611  6.896065     0.006469   -0.002100    0.000030  
      2.377273  5.572050  1.853153     0.012291   -0.009252    0.001852  
      6.345400  2.078474  7.578551    -0.012291    0.009252    0.001852  
      6.738610  5.903736  1.853153     0.012291    0.009252    0.001852  
      1.984064  1.746788  7.578551    -0.012291   -0.009252    0.001852  
      4.762692  3.195889  4.114365    -0.002454    0.001623    0.000894  
      3.959981  4.454636  9.839763     0.002454   -0.001623    0.000894  
      0.401355  0.629373  4.114365    -0.002454   -0.001623    0.000894  
      8.321318  7.021150  9.839763     0.002454    0.001623    0.000894  
      0.716092  4.851590  3.463003    -0.074300   -0.012627    0.079733  
      8.006581  2.798934  9.188402     0.074300    0.012627    0.079733  
      5.077429  6.624195  3.463003    -0.074300    0.012627    0.079733  
      3.645245  1.026328  9.188402     0.074300   -0.012627    0.079733  
      0.741173  3.152472  3.130741     0.098977    0.083905   -0.113383  
      7.981501  4.498052  8.856139    -0.098977   -0.083905   -0.113383  
      5.102510  0.672790  3.130741     0.098977   -0.083905   -0.113383  
      3.620164  6.977734  8.856139    -0.098977    0.083905   -0.113383  
      1.385738  3.727029  4.604545     0.063877    0.132376   -0.028977  
      7.336936  3.923495 10.329944    -0.063877   -0.132376   -0.028977  
      5.747075  0.098233  4.604545     0.063877   -0.132376   -0.028977  
      2.975599  7.552291 10.329944    -0.063877    0.132376   -0.028977  
      7.950181  4.680417  4.997469    -0.223428   -0.045965    0.088765  
      0.772493  2.970107 10.722868     0.223428    0.045965    0.088765  
      3.588844  6.795369  4.997469    -0.223428    0.045965    0.088765  
      5.133830  0.855155 10.722868     0.223428   -0.045965    0.088765  
      8.132399  3.031491  5.173692     0.263462   -0.007933   -0.073618  
      0.590274  4.619033 10.899090    -0.263462    0.007933   -0.073618  
      3.771062  0.793771  5.173692     0.263462    0.007933   -0.073618  
      4.951611  6.856753 10.899090    -0.263462   -0.007933   -0.073618  
      0.630904  3.881737  3.882366     0.000046   -0.165490    0.028530  
      8.091770  3.768787  9.607764    -0.000046    0.165490    0.028530  
      4.992241  7.594049  3.882366     0.000046    0.165490    0.028530  
      3.730432  0.056475  9.607764    -0.000046   -0.165490    0.028530  
      8.045811  3.792551  4.477018    -0.032808    0.138938   -0.016463  
      0.676863  3.857973 10.202416     0.032808   -0.138938   -0.016463  
      3.684474  0.032711  4.477018    -0.032808   -0.138938   -0.016463  
      5.038200  7.617813 10.202416     0.032808    0.138938   -0.016463  
      4.723729  3.820327  1.265207     0.000313   -0.001473    0.001122  
      3.998945  3.830197  6.990605    -0.000313    0.001473    0.001122  
      0.362392  0.004935  1.265207     0.000313    0.001473    0.001122  
      8.360281  7.645589  6.990605    -0.000313   -0.001473    0.001122  

  63 f  =   43.453351 THz   273.025459 2PiTHz 1449.447742 cm-1   179.708681 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.006589    0.007733    0.000080  
      5.851736  4.410083  7.778322     0.006589    0.007733   -0.000080  
      7.232275  0.584821  2.052923    -0.006589    0.007733   -0.000080  
      1.490399  7.065702  7.778322    -0.006589    0.007733    0.000080  
      1.178486  1.789068  2.037196     0.009600   -0.002899   -0.002312  
      7.544188  5.861456  7.762595     0.009600   -0.002899    0.002312  
      5.539823  2.036194  2.037196    -0.009600   -0.002899    0.002312  
      3.182851  5.614330  7.762595    -0.009600   -0.002899   -0.002312  
      3.887500  5.580352  0.479053     0.001344   -0.006217    0.002595  
      4.835174  2.070172  6.204451     0.001344   -0.006217   -0.002595  
      8.248836  5.895434  0.479053    -0.001344   -0.006217   -0.002595  
      0.473837  1.755090  6.204451    -0.001344   -0.006217    0.002595  
      2.199211  7.041830  0.443829     0.009687   -0.010148    0.000824  
      6.523463  0.608693  6.169228     0.009687   -0.010148   -0.000824  
      6.560548  4.433955  0.443829    -0.009687   -0.010148   -0.000824  
      2.162126  3.216569  6.169228    -0.009687   -0.010148    0.000824  
      4.959438  4.934854  3.060318    -0.003735   -0.003666    0.006800  
      3.763236  2.715669  8.785716    -0.003735   -0.003666   -0.006800  
      0.598101  6.540931  3.060318     0.003735   -0.003666   -0.006800  
      8.124573  1.109593  8.785716     0.003735   -0.003666    0.006800  
      4.399996  4.877379  5.220957    -0.000577   -0.001930    0.003823  
      4.322678  2.773144 10.946356    -0.000577   -0.001930   -0.003823  
      0.038659  6.598406  5.220957     0.000577   -0.001930   -0.003823  
      8.684015  1.052118 10.946356     0.000577   -0.001930    0.003823  
      2.372443  2.124064  1.739431    -0.019581   -0.008566    0.005813  
      6.350230  5.526460  7.464830    -0.019581   -0.008566   -0.005813  
      6.733780  1.701198  1.739431     0.019581   -0.008566   -0.005813  
      1.988894  5.949326  7.464830     0.019581   -0.008566    0.005813  
      2.811679  6.048306  0.951557    -0.012005    0.013375   -0.004864  
      5.910995  1.602218  6.676955    -0.012005    0.013375    0.004864  
      7.173016  5.427480  0.951557     0.012005    0.013375    0.004864  
      1.549658  2.223044  6.676955     0.012005    0.013375   -0.004864  
      4.707181  4.302981  4.136493     0.003473    0.001865   -0.010121  
      4.015493  3.347543  9.861892     0.003473    0.001865    0.010121  
      0.345844  7.172805  4.136493    -0.003473    0.001865    0.010121  
      8.376830  0.477719  9.861892    -0.003473    0.001865   -0.010121  
      2.988324  1.397349  1.170667    -0.007246   -0.000746   -0.000290  
      5.734350  6.253175  6.896065    -0.007246   -0.000746    0.000290  
      7.349660  2.427913  1.170667     0.007246   -0.000746    0.000290  
      1.373013  5.222611  6.896065     0.007246   -0.000746   -0.000290  
      2.377273  5.572050  1.853153     0.012087   -0.007769    0.000420  
      6.345400  2.078474  7.578551     0.012087   -0.007769   -0.000420  
      6.738610  5.903736  1.853153    -0.012087   -0.007769   -0.000420  
      1.984064  1.746788  7.578551    -0.012087   -0.007769    0.000420  
      4.762692  3.195889  4.114365    -0.001103    0.000795    0.000814  
      3.959981  4.454636  9.839763    -0.001103    0.000795   -0.000814  
      0.401355  0.629373  4.114365     0.001103    0.000795   -0.000814  
      8.321318  7.021150  9.839763     0.001103    0.000795    0.000814  
      0.716092  4.851590  3.463003    -0.067518   -0.010058    0.082787  
      8.006581  2.798934  9.188402    -0.067518   -0.010058   -0.082787  
      5.077429  6.624195  3.463003     0.067518   -0.010058   -0.082787  
      3.645245  1.026328  9.188402     0.067518   -0.010058    0.082787  
      0.741173  3.152472  3.130741     0.089693    0.080578   -0.111247  
      7.981501  4.498052  8.856139     0.089693    0.080578    0.111247  
      5.102510  0.672790  3.130741    -0.089693    0.080578    0.111247  
      3.620164  6.977734  8.856139    -0.089693    0.080578   -0.111247  
      1.385738  3.727029  4.604545     0.065346    0.138454   -0.029959  
      7.336936  3.923495 10.329944     0.065346    0.138454    0.029959  
      5.747075  0.098233  4.604545    -0.065346    0.138454    0.029959  
      2.975599  7.552291 10.329944    -0.065346    0.138454   -0.029959  
      7.950181  4.680417  4.997469    -0.223693   -0.048491    0.092378  
      0.772493  2.970107 10.722868    -0.223693   -0.048491   -0.092378  
      3.588844  6.795369  4.997469     0.223693   -0.048491   -0.092378  
      5.133830  0.855155 10.722868     0.223693   -0.048491    0.092378  
      8.132399  3.031491  5.173692     0.264778   -0.004737   -0.070936  
      0.590274  4.619033 10.899090     0.264778   -0.004737    0.070936  
      3.771062  0.793771  5.173692    -0.264778   -0.004737    0.070936  
      4.951611  6.856753 10.899090    -0.264778   -0.004737   -0.070936  
      0.630904  3.881737  3.882366     0.001161   -0.167943    0.029238  
      8.091770  3.768787  9.607764     0.001161   -0.167943   -0.029238  
      4.992241  7.594049  3.882366    -0.001161   -0.167943   -0.029238  
      3.730432  0.056475  9.607764    -0.001161   -0.167943    0.029238  
      8.045811  3.792551  4.477018    -0.033048    0.137315   -0.019289  
      0.676863  3.857973 10.202416    -0.033048    0.137315    0.019289  
      3.684474  0.032711  4.477018     0.033048    0.137315    0.019289  
      5.038200  7.617813 10.202416     0.033048    0.137315   -0.019289  
      4.723729  3.820327  1.265207    -0.000812    0.001309    0.001853  
      3.998945  3.830197  6.990605    -0.000812    0.001309   -0.001853  
      0.362392  0.004935  1.265207     0.000812    0.001309   -0.001853  
      8.360281  7.645589  6.990605     0.000812    0.001309    0.001853  

  64 f  =   43.433041 THz   272.897845 2PiTHz 1448.770259 cm-1   179.624684 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.006001   -0.002798    0.000507  
      5.851736  4.410083  7.778322    -0.006001   -0.002798   -0.000507  
      7.232275  0.584821  2.052923    -0.006001    0.002798    0.000507  
      1.490399  7.065702  7.778322    -0.006001    0.002798   -0.000507  
      1.178486  1.789068  2.037196    -0.003057    0.003354    0.000076  
      7.544188  5.861456  7.762595    -0.003057    0.003354   -0.000076  
      5.539823  2.036194  2.037196    -0.003057   -0.003354    0.000076  
      3.182851  5.614330  7.762595    -0.003057   -0.003354   -0.000076  
      3.887500  5.580352  0.479053     0.024261   -0.014044   -0.010831  
      4.835174  2.070172  6.204451     0.024261   -0.014044    0.010831  
      8.248836  5.895434  0.479053     0.024261    0.014044   -0.010831  
      0.473837  1.755090  6.204451     0.024261    0.014044    0.010831  
      2.199211  7.041830  0.443829     0.007408   -0.008366   -0.003148  
      6.523463  0.608693  6.169228     0.007408   -0.008366    0.003148  
      6.560548  4.433955  0.443829     0.007408    0.008366   -0.003148  
      2.162126  3.216569  6.169228     0.007408    0.008366    0.003148  
      4.959438  4.934854  3.060318    -0.000686    0.003102   -0.002086  
      3.763236  2.715669  8.785716    -0.000686    0.003102    0.002086  
      0.598101  6.540931  3.060318    -0.000686   -0.003102   -0.002086  
      8.124573  1.109593  8.785716    -0.000686   -0.003102    0.002086  
      4.399996  4.877379  5.220957    -0.000153   -0.000460    0.002755  
      4.322678  2.773144 10.946356    -0.000153   -0.000460   -0.002755  
      0.038659  6.598406  5.220957    -0.000153    0.000460    0.002755  
      8.684015  1.052118 10.946356    -0.000153    0.000460   -0.002755  
      2.372443  2.124064  1.739431     0.015421    0.005492   -0.004352  
      6.350230  5.526460  7.464830     0.015421    0.005492    0.004352  
      6.733780  1.701198  1.739431     0.015421   -0.005492   -0.004352  
      1.988894  5.949326  7.464830     0.015421   -0.005492    0.004352  
      2.811679  6.048306  0.951557    -0.035016    0.019890    0.015673  
      5.910995  1.602218  6.676955    -0.035016    0.019890   -0.015673  
      7.173016  5.427480  0.951557    -0.035016   -0.019890    0.015673  
      1.549658  2.223044  6.676955    -0.035016   -0.019890   -0.015673  
      4.707181  4.302981  4.136493    -0.002145   -0.007922    0.001842  
      4.015493  3.347543  9.861892    -0.002145   -0.007922   -0.001842  
      0.345844  7.172805  4.136493    -0.002145    0.007922    0.001842  
      8.376830  0.477719  9.861892    -0.002145    0.007922   -0.001842  
      2.988324  1.397349  1.170667    -0.008589   -0.011847   -0.000651  
      5.734350  6.253175  6.896065    -0.008589   -0.011847    0.000651  
      7.349660  2.427913  1.170667    -0.008589    0.011847   -0.000651  
      1.373013  5.222611  6.896065    -0.008589    0.011847    0.000651  
      2.377273  5.572050  1.853153    -0.001376   -0.002148    0.003752  
      6.345400  2.078474  7.578551    -0.001376   -0.002148   -0.003752  
      6.738610  5.903736  1.853153    -0.001376    0.002148    0.003752  
      1.984064  1.746788  7.578551    -0.001376    0.002148   -0.003752  
      4.762692  3.195889  4.114365     0.002023   -0.001900    0.000096  
      3.959981  4.454636  9.839763     0.002023   -0.001900   -0.000096  
      0.401355  0.629373  4.114365     0.002023    0.001900    0.000096  
      8.321318  7.021150  9.839763     0.002023    0.001900   -0.000096  
      0.716092  4.851590  3.463003     0.071679    0.011987   -0.080573  
      8.006581  2.798934  9.188402     0.071679    0.011987    0.080573  
      5.077429  6.624195  3.463003     0.071679   -0.011987   -0.080573  
      3.645245  1.026328  9.188402     0.071679   -0.011987    0.080573  
      0.741173  3.152472  3.130741    -0.100204   -0.082247    0.111949  
      7.981501  4.498052  8.856139    -0.100204   -0.082247   -0.111949  
      5.102510  0.672790  3.130741    -0.100204    0.082247    0.111949  
      3.620164  6.977734  8.856139    -0.100204    0.082247   -0.111949  
      1.385738  3.727029  4.604545    -0.064764   -0.132731    0.030909  
      7.336936  3.923495 10.329944    -0.064764   -0.132731   -0.030909  
      5.747075  0.098233  4.604545    -0.064764    0.132731    0.030909  
      2.975599  7.552291 10.329944    -0.064764    0.132731   -0.030909  
      7.950181  4.680417  4.997469     0.224074    0.047754   -0.091062  
      0.772493  2.970107 10.722868     0.224074    0.047754    0.091062  
      3.588844  6.795369  4.997469     0.224074   -0.047754   -0.091062  
      5.133830  0.855155 10.722868     0.224074   -0.047754    0.091062  
      8.132399  3.031491  5.173692    -0.261064    0.005531    0.071048  
      0.590274  4.619033 10.899090    -0.261064    0.005531   -0.071048  
      3.771062  0.793771  5.173692    -0.261064   -0.005531    0.071048  
      4.951611  6.856753 10.899090    -0.261064   -0.005531   -0.071048  
      0.630904  3.881737  3.882366     0.000356    0.165036   -0.028288  
      8.091770  3.768787  9.607764     0.000356    0.165036    0.028288  
      4.992241  7.594049  3.882366     0.000356   -0.165036   -0.028288  
      3.730432  0.056475  9.607764     0.000356   -0.165036    0.028288  
      8.045811  3.792551  4.477018     0.032473   -0.138288    0.017227  
      0.676863  3.857973 10.202416     0.032473   -0.138288   -0.017227  
      3.684474  0.032711  4.477018     0.032473    0.138288    0.017227  
      5.038200  7.617813 10.202416     0.032473    0.138288   -0.017227  
      4.723729  3.820327  1.265207     0.000619    0.000343    0.000850  
      3.998945  3.830197  6.990605     0.000619    0.000343   -0.000850  
      0.362392  0.004935  1.265207     0.000619   -0.000343    0.000850  
      8.360281  7.645589  6.990605     0.000619   -0.000343   -0.000850  

  65 f  =   41.024160 THz   257.762402 2PiTHz 1368.418652 cm-1   169.662351 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.040656    0.150142    0.053053  
      5.851736  4.410083  7.778322     0.040656    0.150142   -0.053053  
      7.232275  0.584821  2.052923     0.040656   -0.150142    0.053053  
      1.490399  7.065702  7.778322     0.040656   -0.150142   -0.053053  
      1.178486  1.789068  2.037196    -0.159091   -0.034305    0.045716  
      7.544188  5.861456  7.762595    -0.159091   -0.034305   -0.045716  
      5.539823  2.036194  2.037196    -0.159091    0.034305    0.045716  
      3.182851  5.614330  7.762595    -0.159091    0.034305   -0.045716  
      3.887500  5.580352  0.479053    -0.162523    0.051741    0.091090  
      4.835174  2.070172  6.204451    -0.162523    0.051741   -0.091090  
      8.248836  5.895434  0.479053    -0.162523   -0.051741    0.091090  
      0.473837  1.755090  6.204451    -0.162523   -0.051741   -0.091090  
      2.199211  7.041830  0.443829     0.074450   -0.143988    0.086435  
      6.523463  0.608693  6.169228     0.074450   -0.143988   -0.086435  
      6.560548  4.433955  0.443829     0.074450    0.143988    0.086435  
      2.162126  3.216569  6.169228     0.074450    0.143988   -0.086435  
      4.959438  4.934854  3.060318    -0.007504   -0.023351    0.033356  
      3.763236  2.715669  8.785716    -0.007504   -0.023351   -0.033356  
      0.598101  6.540931  3.060318    -0.007504    0.023351    0.033356  
      8.124573  1.109593  8.785716    -0.007504    0.023351   -0.033356  
      4.399996  4.877379  5.220957     0.008528   -0.026376   -0.031993  
      4.322678  2.773144 10.946356     0.008528   -0.026376    0.031993  
      0.038659  6.598406  5.220957     0.008528    0.026376   -0.031993  
      8.684015  1.052118 10.946356     0.008528    0.026376    0.031993  
      2.372443  2.124064  1.739431     0.150421   -0.103722   -0.104430  
      6.350230  5.526460  7.464830     0.150421   -0.103722    0.104430  
      6.733780  1.701198  1.739431     0.150421    0.103722   -0.104430  
      1.988894  5.949326  7.464830     0.150421    0.103722    0.104430  
      2.811679  6.048306  0.951557     0.087001    0.104639   -0.187584  
      5.910995  1.602218  6.676955     0.087001    0.104639    0.187584  
      7.173016  5.427480  0.951557     0.087001   -0.104639   -0.187584  
      1.549658  2.223044  6.676955     0.087001   -0.104639    0.187584  
      4.707181  4.302981  4.136493     0.000873    0.050034   -0.006354  
      4.015493  3.347543  9.861892     0.000873    0.050034    0.006354  
      0.345844  7.172805  4.136493     0.000873   -0.050034   -0.006354  
      8.376830  0.477719  9.861892     0.000873   -0.050034    0.006354  
      2.988324  1.397349  1.170667    -0.034390   -0.098096   -0.033194  
      5.734350  6.253175  6.896065    -0.034390   -0.098096    0.033194  
      7.349660  2.427913  1.170667    -0.034390    0.098096   -0.033194  
      1.373013  5.222611  6.896065    -0.034390    0.098096    0.033194  
      2.377273  5.572050  1.853153     0.052274    0.007690   -0.057071  
      6.345400  2.078474  7.578551     0.052274    0.007690    0.057071  
      6.738610  5.903736  1.853153     0.052274   -0.007690   -0.057071  
      1.984064  1.746788  7.578551     0.052274   -0.007690    0.057071  
      4.762692  3.195889  4.114365    -0.008145    0.014648    0.017851  
      3.959981  4.454636  9.839763    -0.008145    0.014648   -0.017851  
      0.401355  0.629373  4.114365    -0.008145   -0.014648    0.017851  
      8.321318  7.021150  9.839763    -0.008145   -0.014648   -0.017851  
      0.716092  4.851590  3.463003    -0.006170   -0.000718   -0.003098  
      8.006581  2.798934  9.188402    -0.006170   -0.000718    0.003098  
      5.077429  6.624195  3.463003    -0.006170    0.000718   -0.003098  
      3.645245  1.026328  9.188402    -0.006170    0.000718    0.003098  
      0.741173  3.152472  3.130741    -0.010664    0.001851   -0.001057  
      7.981501  4.498052  8.856139    -0.010664    0.001851    0.001057  
      5.102510  0.672790  3.130741    -0.010664   -0.001851   -0.001057  
      3.620164  6.977734  8.856139    -0.010664   -0.001851    0.001057  
      1.385738  3.727029  4.604545     0.010826   -0.001726   -0.010165  
      7.336936  3.923495 10.329944     0.010826   -0.001726    0.010165  
      5.747075  0.098233  4.604545     0.010826    0.001726   -0.010165  
      2.975599  7.552291 10.329944     0.010826    0.001726    0.010165  
      7.950181  4.680417  4.997469     0.009855    0.001748   -0.003468  
      0.772493  2.970107 10.722868     0.009855    0.001748    0.003468  
      3.588844  6.795369  4.997469     0.009855   -0.001748   -0.003468  
      5.133830  0.855155 10.722868     0.009855   -0.001748    0.003468  
      8.132399  3.031491  5.173692    -0.007322    0.000975    0.001887  
      0.590274  4.619033 10.899090    -0.007322    0.000975   -0.001887  
      3.771062  0.793771  5.173692    -0.007322   -0.000975    0.001887  
      4.951611  6.856753 10.899090    -0.007322   -0.000975   -0.001887  
      0.630904  3.881737  3.882366    -0.000112    0.004629    0.007077  
      8.091770  3.768787  9.607764    -0.000112    0.004629   -0.007077  
      4.992241  7.594049  3.882366    -0.000112   -0.004629    0.007077  
      3.730432  0.056475  9.607764    -0.000112   -0.004629   -0.007077  
      8.045811  3.792551  4.477018    -0.000925   -0.004743   -0.001692  
      0.676863  3.857973 10.202416    -0.000925   -0.004743    0.001692  
      3.684474  0.032711  4.477018    -0.000925    0.004743   -0.001692  
      5.038200  7.617813 10.202416    -0.000925    0.004743    0.001692  
      4.723729  3.820327  1.265207    -0.000552   -0.001204   -0.004001  
      3.998945  3.830197  6.990605    -0.000552   -0.001204    0.004001  
      0.362392  0.004935  1.265207    -0.000552    0.001204   -0.004001  
      8.360281  7.645589  6.990605    -0.000552    0.001204    0.004001  

  66 f  =   40.900285 THz   256.984072 2PiTHz 1364.286627 cm-1   169.150045 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.064640    0.227525    0.076574  
      5.851736  4.410083  7.778322    -0.064640   -0.227525    0.076574  
      7.232275  0.584821  2.052923    -0.064640    0.227525   -0.076574  
      1.490399  7.065702  7.778322     0.064640   -0.227525   -0.076574  
      1.178486  1.789068  2.037196    -0.247520   -0.046632    0.071479  
      7.544188  5.861456  7.762595     0.247520    0.046632    0.071479  
      5.539823  2.036194  2.037196     0.247520   -0.046632   -0.071479  
      3.182851  5.614330  7.762595    -0.247520    0.046632   -0.071479  
      3.887500  5.580352  0.479053    -0.037749    0.008919    0.022629  
      4.835174  2.070172  6.204451     0.037749   -0.008919    0.022629  
      8.248836  5.895434  0.479053     0.037749    0.008919   -0.022629  
      0.473837  1.755090  6.204451    -0.037749   -0.008919   -0.022629  
      2.199211  7.041830  0.443829     0.006689   -0.019312    0.010903  
      6.523463  0.608693  6.169228    -0.006689    0.019312    0.010903  
      6.560548  4.433955  0.443829    -0.006689   -0.019312   -0.010903  
      2.162126  3.216569  6.169228     0.006689    0.019312   -0.010903  
      4.959438  4.934854  3.060318    -0.007271   -0.020115    0.025359  
      3.763236  2.715669  8.785716     0.007271    0.020115    0.025359  
      0.598101  6.540931  3.060318     0.007271   -0.020115   -0.025359  
      8.124573  1.109593  8.785716    -0.007271    0.020115   -0.025359  
      4.399996  4.877379  5.220957     0.003492   -0.012065   -0.015538  
      4.322678  2.773144 10.946356    -0.003492    0.012065   -0.015538  
      0.038659  6.598406  5.220957    -0.003492   -0.012065    0.015538  
      8.684015  1.052118 10.946356     0.003492    0.012065    0.015538  
      2.372443  2.124064  1.739431     0.203186   -0.179945   -0.160343  
      6.350230  5.526460  7.464830    -0.203186    0.179945   -0.160343  
      6.733780  1.701198  1.739431    -0.203186   -0.179945    0.160343  
      1.988894  5.949326  7.464830     0.203186    0.179945    0.160343  
      2.811679  6.048306  0.951557     0.022363    0.014049   -0.033257  
      5.910995  1.602218  6.676955    -0.022363   -0.014049   -0.033257  
      7.173016  5.427480  0.951557    -0.022363    0.014049    0.033257  
      1.549658  2.223044  6.676955     0.022363   -0.014049    0.033257  
      4.707181  4.302981  4.136493     0.001166    0.032452   -0.013199  
      4.015493  3.347543  9.861892    -0.001166   -0.032452   -0.013199  
      0.345844  7.172805  4.136493    -0.001166    0.032452    0.013199  
      8.376830  0.477719  9.861892     0.001166   -0.032452    0.013199  
      2.988324  1.397349  1.170667     0.018154   -0.091631   -0.046975  
      5.734350  6.253175  6.896065    -0.018154    0.091631   -0.046975  
      7.349660  2.427913  1.170667    -0.018154   -0.091631    0.046975  
      1.373013  5.222611  6.896065     0.018154    0.091631    0.046975  
      2.377273  5.572050  1.853153     0.032279   -0.018207   -0.010307  
      6.345400  2.078474  7.578551    -0.032279    0.018207   -0.010307  
      6.738610  5.903736  1.853153    -0.032279   -0.018207    0.010307  
      1.984064  1.746788  7.578551     0.032279    0.018207    0.010307  
      4.762692  3.195889  4.114365     0.002470    0.010373   -0.005153  
      3.959981  4.454636  9.839763    -0.002470   -0.010373   -0.005153  
      0.401355  0.629373  4.114365    -0.002470    0.010373    0.005153  
      8.321318  7.021150  9.839763     0.002470   -0.010373    0.005153  
      0.716092  4.851590  3.463003    -0.000970    0.001060    0.000030  
      8.006581  2.798934  9.188402     0.000970   -0.001060    0.000030  
      5.077429  6.624195  3.463003     0.000970    0.001060   -0.000030  
      3.645245  1.026328  9.188402    -0.000970   -0.001060   -0.000030  
      0.741173  3.152472  3.130741    -0.011959   -0.003310   -0.002080  
      7.981501  4.498052  8.856139     0.011959    0.003310   -0.002080  
      5.102510  0.672790  3.130741     0.011959   -0.003310    0.002080  
      3.620164  6.977734  8.856139    -0.011959    0.003310    0.002080  
      1.385738  3.727029  4.604545    -0.001844    0.001891    0.002582  
      7.336936  3.923495 10.329944     0.001844   -0.001891    0.002582  
      5.747075  0.098233  4.604545     0.001844    0.001891   -0.002582  
      2.975599  7.552291 10.329944    -0.001844   -0.001891   -0.002582  
      7.950181  4.680417  4.997469    -0.017821   -0.003799    0.001958  
      0.772493  2.970107 10.722868     0.017821    0.003799    0.001958  
      3.588844  6.795369  4.997469     0.017821   -0.003799   -0.001958  
      5.133830  0.855155 10.722868    -0.017821    0.003799   -0.001958  
      8.132399  3.031491  5.173692    -0.007177    0.000524    0.000042  
      0.590274  4.619033 10.899090     0.007177   -0.000524    0.000042  
      3.771062  0.793771  5.173692     0.007177    0.000524   -0.000042  
      4.951611  6.856753 10.899090    -0.007177   -0.000524   -0.000042  
      0.630904  3.881737  3.882366     0.005818   -0.000652   -0.001716  
      8.091770  3.768787  9.607764    -0.005818    0.000652   -0.001716  
      4.992241  7.594049  3.882366    -0.005818   -0.000652    0.001716  
      3.730432  0.056475  9.607764     0.005818    0.000652    0.001716  
      8.045811  3.792551  4.477018     0.003817    0.001556    0.001631  
      0.676863  3.857973 10.202416    -0.003817   -0.001556    0.001631  
      3.684474  0.032711  4.477018    -0.003817    0.001556   -0.001631  
      5.038200  7.617813 10.202416     0.003817   -0.001556   -0.001631  
      4.723729  3.820327  1.265207    -0.002899   -0.000398    0.001290  
      3.998945  3.830197  6.990605     0.002899    0.000398    0.001290  
      0.362392  0.004935  1.265207     0.002899   -0.000398   -0.001290  
      8.360281  7.645589  6.990605    -0.002899    0.000398   -0.001290  

  67 f  =   40.886806 THz   256.899381 2PiTHz 1363.837017 cm-1   169.094300 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.061251    0.205085    0.068254  
      5.851736  4.410083  7.778322     0.061251    0.205085   -0.068254  
      7.232275  0.584821  2.052923    -0.061251    0.205085   -0.068254  
      1.490399  7.065702  7.778322    -0.061251    0.205085    0.068254  
      1.178486  1.789068  2.037196    -0.224159   -0.042479    0.064483  
      7.544188  5.861456  7.762595    -0.224159   -0.042479   -0.064483  
      5.539823  2.036194  2.037196     0.224159   -0.042479   -0.064483  
      3.182851  5.614330  7.762595     0.224159   -0.042479    0.064483  
      3.887500  5.580352  0.479053     0.061255   -0.020004   -0.034333  
      4.835174  2.070172  6.204451     0.061255   -0.020004    0.034333  
      8.248836  5.895434  0.479053    -0.061255   -0.020004    0.034333  
      0.473837  1.755090  6.204451    -0.061255   -0.020004   -0.034333  
      2.199211  7.041830  0.443829    -0.039106    0.067353   -0.038922  
      6.523463  0.608693  6.169228    -0.039106    0.067353    0.038922  
      6.560548  4.433955  0.443829     0.039106    0.067353    0.038922  
      2.162126  3.216569  6.169228     0.039106    0.067353   -0.038922  
      4.959438  4.934854  3.060318     0.014701    0.046050   -0.068752  
      3.763236  2.715669  8.785716     0.014701    0.046050    0.068752  
      0.598101  6.540931  3.060318    -0.014701    0.046050    0.068752  
      8.124573  1.109593  8.785716    -0.014701    0.046050   -0.068752  
      4.399996  4.877379  5.220957    -0.019688    0.053301    0.068221  
      4.322678  2.773144 10.946356    -0.019688    0.053301   -0.068221  
      0.038659  6.598406  5.220957     0.019688    0.053301   -0.068221  
      8.684015  1.052118 10.946356     0.019688    0.053301    0.068221  
      2.372443  2.124064  1.739431     0.178718   -0.165170   -0.144385  
      6.350230  5.526460  7.464830     0.178718   -0.165170    0.144385  
      6.733780  1.701198  1.739431    -0.178718   -0.165170    0.144385  
      1.988894  5.949326  7.464830    -0.178718   -0.165170   -0.144385  
      2.811679  6.048306  0.951557    -0.016653   -0.059843    0.079964  
      5.910995  1.602218  6.676955    -0.016653   -0.059843   -0.079964  
      7.173016  5.427480  0.951557     0.016653   -0.059843   -0.079964  
      1.549658  2.223044  6.676955     0.016653   -0.059843    0.079964  
      4.707181  4.302981  4.136493    -0.000461   -0.106476    0.016605  
      4.015493  3.347543  9.861892    -0.000461   -0.106476   -0.016605  
      0.345844  7.172805  4.136493     0.000461   -0.106476   -0.016605  
      8.376830  0.477719  9.861892     0.000461   -0.106476    0.016605  
      2.988324  1.397349  1.170667     0.027586   -0.072823   -0.042078  
      5.734350  6.253175  6.896065     0.027586   -0.072823    0.042078  
      7.349660  2.427913  1.170667    -0.027586   -0.072823    0.042078  
      1.373013  5.222611  6.896065    -0.027586   -0.072823   -0.042078  
      2.377273  5.572050  1.853153    -0.035256    0.008228    0.022878  
      6.345400  2.078474  7.578551    -0.035256    0.008228   -0.022878  
      6.738610  5.903736  1.853153     0.035256    0.008228   -0.022878  
      1.984064  1.746788  7.578551     0.035256    0.008228    0.022878  
      4.762692  3.195889  4.114365     0.012705   -0.030889   -0.046967  
      3.959981  4.454636  9.839763     0.012705   -0.030889    0.046967  
      0.401355  0.629373  4.114365    -0.012705   -0.030889    0.046967  
      8.321318  7.021150  9.839763    -0.012705   -0.030889   -0.046967  
      0.716092  4.851590  3.463003    -0.012397   -0.001674    0.003358  
      8.006581  2.798934  9.188402    -0.012397   -0.001674   -0.003358  
      5.077429  6.624195  3.463003     0.012397   -0.001674   -0.003358  
      3.645245  1.026328  9.188402     0.012397   -0.001674    0.003358  
      0.741173  3.152472  3.130741     0.004601    0.001467   -0.003592  
      7.981501  4.498052  8.856139     0.004601    0.001467    0.003592  
      5.102510  0.672790  3.130741    -0.004601    0.001467    0.003592  
      3.620164  6.977734  8.856139    -0.004601    0.001467   -0.003592  
      1.385738  3.727029  4.604545     0.002441   -0.000615   -0.000714  
      7.336936  3.923495 10.329944     0.002441   -0.000615    0.000714  
      5.747075  0.098233  4.604545    -0.002441   -0.000615    0.000714  
      2.975599  7.552291 10.329944    -0.002441   -0.000615   -0.000714  
      7.950181  4.680417  4.997469     0.002189   -0.002368    0.005991  
      0.772493  2.970107 10.722868     0.002189   -0.002368   -0.005991  
      3.588844  6.795369  4.997469    -0.002189   -0.002368   -0.005991  
      5.133830  0.855155 10.722868    -0.002189   -0.002368    0.005991  
      8.132399  3.031491  5.173692     0.013059    0.002824   -0.000559  
      0.590274  4.619033 10.899090     0.013059    0.002824    0.000559  
      3.771062  0.793771  5.173692    -0.013059    0.002824    0.000559  
      4.951611  6.856753 10.899090    -0.013059    0.002824   -0.000559  
      0.630904  3.881737  3.882366    -0.001052    0.000386    0.006516  
      8.091770  3.768787  9.607764    -0.001052    0.000386   -0.006516  
      4.992241  7.594049  3.882366     0.001052    0.000386   -0.006516  
      3.730432  0.056475  9.607764     0.001052    0.000386    0.006516  
      8.045811  3.792551  4.477018    -0.001496    0.004014   -0.005498  
      0.676863  3.857973 10.202416    -0.001496    0.004014    0.005498  
      3.684474  0.032711  4.477018     0.001496    0.004014    0.005498  
      5.038200  7.617813 10.202416     0.001496    0.004014   -0.005498  
      4.723729  3.820327  1.265207    -0.002987   -0.000637    0.000319  
      3.998945  3.830197  6.990605    -0.002987   -0.000637   -0.000319  
      0.362392  0.004935  1.265207     0.002987   -0.000637   -0.000319  
      8.360281  7.645589  6.990605     0.002987   -0.000637    0.000319  

  68 f  =   40.876902 THz   256.837148 2PiTHz 1363.506633 cm-1   169.053338 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.062434   -0.215579   -0.073144  
      5.851736  4.410083  7.778322     0.062434    0.215579   -0.073144  
      7.232275  0.584821  2.052923    -0.062434    0.215579   -0.073144  
      1.490399  7.065702  7.778322     0.062434   -0.215579   -0.073144  
      1.178486  1.789068  2.037196     0.229502    0.052125   -0.062696  
      7.544188  5.861456  7.762595    -0.229502   -0.052125   -0.062696  
      5.539823  2.036194  2.037196     0.229502   -0.052125   -0.062696  
      3.182851  5.614330  7.762595    -0.229502    0.052125   -0.062696  
      3.887500  5.580352  0.479053     0.058161   -0.016878   -0.033159  
      4.835174  2.070172  6.204451    -0.058161    0.016878   -0.033159  
      8.248836  5.895434  0.479053     0.058161    0.016878   -0.033159  
      0.473837  1.755090  6.204451    -0.058161   -0.016878   -0.033159  
      2.199211  7.041830  0.443829    -0.020971    0.043305   -0.025934  
      6.523463  0.608693  6.169228     0.020971   -0.043305   -0.025934  
      6.560548  4.433955  0.443829    -0.020971   -0.043305   -0.025934  
      2.162126  3.216569  6.169228     0.020971    0.043305   -0.025934  
      4.959438  4.934854  3.060318    -0.006275   -0.025637    0.035405  
      3.763236  2.715669  8.785716     0.006275    0.025637    0.035405  
      0.598101  6.540931  3.060318    -0.006275    0.025637    0.035405  
      8.124573  1.109593  8.785716     0.006275   -0.025637    0.035405  
      4.399996  4.877379  5.220957     0.011123   -0.022666   -0.037227  
      4.322678  2.773144 10.946356    -0.011123    0.022666   -0.037227  
      0.038659  6.598406  5.220957     0.011123    0.022666   -0.037227  
      8.684015  1.052118 10.946356    -0.011123   -0.022666   -0.037227  
      2.372443  2.124064  1.739431    -0.210648    0.152177    0.149618  
      6.350230  5.526460  7.464830     0.210648   -0.152177    0.149618  
      6.733780  1.701198  1.739431    -0.210648   -0.152177    0.149618  
      1.988894  5.949326  7.464830     0.210648    0.152177    0.149618  
      2.811679  6.048306  0.951557    -0.037530   -0.027570    0.060428  
      5.910995  1.602218  6.676955     0.037530    0.027570    0.060428  
      7.173016  5.427480  0.951557    -0.037530    0.027570    0.060428  
      1.549658  2.223044  6.676955     0.037530   -0.027570    0.060428  
      4.707181  4.302981  4.136493    -0.004361    0.055355    0.008576  
      4.015493  3.347543  9.861892     0.004361   -0.055355    0.008576  
      0.345844  7.172805  4.136493    -0.004361   -0.055355    0.008576  
      8.376830  0.477719  9.861892     0.004361    0.055355    0.008576  
      2.988324  1.397349  1.170667     0.037022    0.131666    0.044924  
      5.734350  6.253175  6.896065    -0.037022   -0.131666    0.044924  
      7.349660  2.427913  1.170667     0.037022   -0.131666    0.044924  
      1.373013  5.222611  6.896065    -0.037022    0.131666    0.044924  
      2.377273  5.572050  1.853153    -0.017469   -0.001658    0.019102  
      6.345400  2.078474  7.578551     0.017469    0.001658    0.019102  
      6.738610  5.903736  1.853153    -0.017469    0.001658    0.019102  
      1.984064  1.746788  7.578551     0.017469   -0.001658    0.019102  
      4.762692  3.195889  4.114365     0.005896    0.018070   -0.021720  
      3.959981  4.454636  9.839763    -0.005896   -0.018070   -0.021720  
      0.401355  0.629373  4.114365     0.005896   -0.018070   -0.021720  
      8.321318  7.021150  9.839763    -0.005896    0.018070   -0.021720  
      0.716092  4.851590  3.463003     0.002737    0.001694    0.002951  
      8.006581  2.798934  9.188402    -0.002737   -0.001694    0.002951  
      5.077429  6.624195  3.463003     0.002737   -0.001694    0.002951  
      3.645245  1.026328  9.188402    -0.002737    0.001694    0.002951  
      0.741173  3.152472  3.130741     0.007148    0.004400   -0.003223  
      7.981501  4.498052  8.856139    -0.007148   -0.004400   -0.003223  
      5.102510  0.672790  3.130741     0.007148   -0.004400   -0.003223  
      3.620164  6.977734  8.856139    -0.007148    0.004400   -0.003223  
      1.385738  3.727029  4.604545    -0.020477    0.005561    0.021235  
      7.336936  3.923495 10.329944     0.020477   -0.005561    0.021235  
      5.747075  0.098233  4.604545    -0.020477   -0.005561    0.021235  
      2.975599  7.552291 10.329944     0.020477    0.005561    0.021235  
      7.950181  4.680417  4.997469    -0.009921    0.003856   -0.008782  
      0.772493  2.970107 10.722868     0.009921   -0.003856   -0.008782  
      3.588844  6.795369  4.997469    -0.009921   -0.003856   -0.008782  
      5.133830  0.855155 10.722868     0.009921    0.003856   -0.008782  
      8.132399  3.031491  5.173692    -0.014249   -0.008660   -0.006626  
      0.590274  4.619033 10.899090     0.014249    0.008660   -0.006626  
      3.771062  0.793771  5.173692    -0.014249    0.008660   -0.006626  
      4.951611  6.856753 10.899090     0.014249   -0.008660   -0.006626  
      0.630904  3.881737  3.882366     0.005195   -0.003523   -0.018467  
      8.091770  3.768787  9.607764    -0.005195    0.003523   -0.018467  
      4.992241  7.594049  3.882366     0.005195    0.003523   -0.018467  
      3.730432  0.056475  9.607764    -0.005195   -0.003523   -0.018467  
      8.045811  3.792551  4.477018     0.006078    0.000651    0.013190  
      0.676863  3.857973 10.202416    -0.006078   -0.000651    0.013190  
      3.684474  0.032711  4.477018     0.006078   -0.000651    0.013190  
      5.038200  7.617813 10.202416    -0.006078    0.000651    0.013190  
      4.723729  3.820327  1.265207     0.001188    0.000358    0.000234  
      3.998945  3.830197  6.990605    -0.001188   -0.000358    0.000234  
      0.362392  0.004935  1.265207     0.001188   -0.000358    0.000234  
      8.360281  7.645589  6.990605    -0.001188    0.000358    0.000234  

  69 f  =   40.864006 THz   256.756125 2PiTHz 1363.076493 cm-1   169.000007 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.017071   -0.042454   -0.013405  
      5.851736  4.410083  7.778322     0.017071    0.042454   -0.013405  
      7.232275  0.584821  2.052923    -0.017071    0.042454   -0.013405  
      1.490399  7.065702  7.778322     0.017071   -0.042454   -0.013405  
      1.178486  1.789068  2.037196     0.062447    0.011533   -0.018256  
      7.544188  5.861456  7.762595    -0.062447   -0.011533   -0.018256  
      5.539823  2.036194  2.037196     0.062447   -0.011533   -0.018256  
      3.182851  5.614330  7.762595    -0.062447    0.011533   -0.018256  
      3.887500  5.580352  0.479053    -0.205625    0.068836    0.111174  
      4.835174  2.070172  6.204451     0.205625   -0.068836    0.111174  
      8.248836  5.895434  0.479053    -0.205625   -0.068836    0.111174  
      0.473837  1.755090  6.204451     0.205625    0.068836    0.111174  
      2.199211  7.041830  0.443829     0.107932   -0.198574    0.115806  
      6.523463  0.608693  6.169228    -0.107932    0.198574    0.115806  
      6.560548  4.433955  0.443829     0.107932    0.198574    0.115806  
      2.162126  3.216569  6.169228    -0.107932   -0.198574    0.115806  
      4.959438  4.934854  3.060318    -0.010112   -0.027479    0.046790  
      3.763236  2.715669  8.785716     0.010112    0.027479    0.046790  
      0.598101  6.540931  3.060318    -0.010112    0.027479    0.046790  
      8.124573  1.109593  8.785716     0.010112   -0.027479    0.046790  
      4.399996  4.877379  5.220957     0.009987   -0.019213   -0.030576  
      4.322678  2.773144 10.946356    -0.009987    0.019213   -0.030576  
      0.038659  6.598406  5.220957     0.009987    0.019213   -0.030576  
      8.684015  1.052118 10.946356    -0.009987   -0.019213   -0.030576  
      2.372443  2.124064  1.739431    -0.048002    0.040076    0.037530  
      6.350230  5.526460  7.464830     0.048002   -0.040076    0.037530  
      6.733780  1.701198  1.739431    -0.048002   -0.040076    0.037530  
      1.988894  5.949326  7.464830     0.048002    0.040076    0.037530  
      2.811679  6.048306  0.951557     0.098539    0.149633   -0.246344  
      5.910995  1.602218  6.676955    -0.098539   -0.149633   -0.246344  
      7.173016  5.427480  0.951557     0.098539   -0.149633   -0.246344  
      1.549658  2.223044  6.676955    -0.098539    0.149633   -0.246344  
      4.707181  4.302981  4.136493     0.005264    0.057519   -0.025731  
      4.015493  3.347543  9.861892    -0.005264   -0.057519   -0.025731  
      0.345844  7.172805  4.136493     0.005264   -0.057519   -0.025731  
      8.376830  0.477719  9.861892    -0.005264    0.057519   -0.025731  
      2.988324  1.397349  1.170667    -0.031404   -0.002039    0.011317  
      5.734350  6.253175  6.896065     0.031404    0.002039    0.011317  
      7.349660  2.427913  1.170667    -0.031404    0.002039    0.011317  
      1.373013  5.222611  6.896065     0.031404   -0.002039    0.011317  
      2.377273  5.572050  1.853153     0.061680    0.016332   -0.074200  
      6.345400  2.078474  7.578551    -0.061680   -0.016332   -0.074200  
      6.738610  5.903736  1.853153     0.061680   -0.016332   -0.074200  
      1.984064  1.746788  7.578551    -0.061680    0.016332   -0.074200  
      4.762692  3.195889  4.114365    -0.004580    0.016749    0.015824  
      3.959981  4.454636  9.839763     0.004580   -0.016749    0.015824  
      0.401355  0.629373  4.114365    -0.004580   -0.016749    0.015824  
      8.321318  7.021150  9.839763     0.004580    0.016749    0.015824  
      0.716092  4.851590  3.463003     0.027356   -0.002658    0.002494  
      8.006581  2.798934  9.188402    -0.027356    0.002658    0.002494  
      5.077429  6.624195  3.463003     0.027356    0.002658    0.002494  
      3.645245  1.026328  9.188402    -0.027356   -0.002658    0.002494  
      0.741173  3.152472  3.130741     0.019455    0.007608   -0.004550  
      7.981501  4.498052  8.856139    -0.019455   -0.007608   -0.004550  
      5.102510  0.672790  3.130741     0.019455   -0.007608   -0.004550  
      3.620164  6.977734  8.856139    -0.019455    0.007608   -0.004550  
      1.385738  3.727029  4.604545    -0.004339    0.008012   -0.000976  
      7.336936  3.923495 10.329944     0.004339   -0.008012   -0.000976  
      5.747075  0.098233  4.604545    -0.004339   -0.008012   -0.000976  
      2.975599  7.552291 10.329944     0.004339    0.008012   -0.000976  
      7.950181  4.680417  4.997469     0.003026    0.004147   -0.006411  
      0.772493  2.970107 10.722868    -0.003026   -0.004147   -0.006411  
      3.588844  6.795369  4.997469     0.003026   -0.004147   -0.006411  
      5.133830  0.855155 10.722868    -0.003026    0.004147   -0.006411  
      8.132399  3.031491  5.173692    -0.011622   -0.004626   -0.001999  
      0.590274  4.619033 10.899090     0.011622    0.004626   -0.001999  
      3.771062  0.793771  5.173692    -0.011622    0.004626   -0.001999  
      4.951611  6.856753 10.899090     0.011622   -0.004626   -0.001999  
      0.630904  3.881737  3.882366    -0.009108   -0.000622   -0.002816  
      8.091770  3.768787  9.607764     0.009108    0.000622   -0.002816  
      4.992241  7.594049  3.882366    -0.009108    0.000622   -0.002816  
      3.730432  0.056475  9.607764     0.009108   -0.000622   -0.002816  
      8.045811  3.792551  4.477018     0.000607   -0.003139    0.007284  
      0.676863  3.857973 10.202416    -0.000607    0.003139    0.007284  
      3.684474  0.032711  4.477018     0.000607    0.003139    0.007284  
      5.038200  7.617813 10.202416    -0.000607   -0.003139    0.007284  
      4.723729  3.820327  1.265207     0.001358   -0.001157    0.000617  
      3.998945  3.830197  6.990605    -0.001358    0.001157    0.000617  
      0.362392  0.004935  1.265207     0.001358    0.001157    0.000617  
      8.360281  7.645589  6.990605    -0.001358   -0.001157    0.000617  

  70 f  =   40.819343 THz   256.475498 2PiTHz 1361.586689 cm-1   168.815295 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.033360    0.100980    0.033946  
      5.851736  4.410083  7.778322     0.033360    0.100980   -0.033946  
      7.232275  0.584821  2.052923     0.033360   -0.100980    0.033946  
      1.490399  7.065702  7.778322     0.033360   -0.100980   -0.033946  
      1.178486  1.789068  2.037196    -0.100719   -0.023940    0.026816  
      7.544188  5.861456  7.762595    -0.100719   -0.023940   -0.026816  
      5.539823  2.036194  2.037196    -0.100719    0.023940    0.026816  
      3.182851  5.614330  7.762595    -0.100719    0.023940   -0.026816  
      3.887500  5.580352  0.479053     0.121460   -0.040178   -0.067259  
      4.835174  2.070172  6.204451     0.121460   -0.040178    0.067259  
      8.248836  5.895434  0.479053     0.121460    0.040178   -0.067259  
      0.473837  1.755090  6.204451     0.121460    0.040178    0.067259  
      2.199211  7.041830  0.443829    -0.061180    0.113053   -0.066438  
      6.523463  0.608693  6.169228    -0.061180    0.113053    0.066438  
      6.560548  4.433955  0.443829    -0.061180   -0.113053   -0.066438  
      2.162126  3.216569  6.169228    -0.061180   -0.113053    0.066438  
      4.959438  4.934854  3.060318    -0.034027   -0.110326    0.144396  
      3.763236  2.715669  8.785716    -0.034027   -0.110326   -0.144396  
      0.598101  6.540931  3.060318    -0.034027    0.110326    0.144396  
      8.124573  1.109593  8.785716    -0.034027    0.110326   -0.144396  
      4.399996  4.877379  5.220957     0.044728   -0.105116   -0.149397  
      4.322678  2.773144 10.946356     0.044728   -0.105116    0.149397  
      0.038659  6.598406  5.220957     0.044728    0.105116   -0.149397  
      8.684015  1.052118 10.946356     0.044728    0.105116    0.149397  
      2.372443  2.124064  1.739431     0.084120   -0.078440   -0.067761  
      6.350230  5.526460  7.464830     0.084120   -0.078440    0.067761  
      6.733780  1.701198  1.739431     0.084120    0.078440   -0.067761  
      1.988894  5.949326  7.464830     0.084120    0.078440    0.067761  
      2.811679  6.048306  0.951557    -0.058977   -0.083700    0.139910  
      5.910995  1.602218  6.676955    -0.058977   -0.083700   -0.139910  
      7.173016  5.427480  0.951557    -0.058977    0.083700    0.139910  
      1.549658  2.223044  6.676955    -0.058977    0.083700   -0.139910  
      4.707181  4.302981  4.136493    -0.008087    0.231326   -0.007366  
      4.015493  3.347543  9.861892    -0.008087    0.231326    0.007366  
      0.345844  7.172805  4.136493    -0.008087   -0.231326   -0.007366  
      8.376830  0.477719  9.861892    -0.008087   -0.231326    0.007366  
      2.988324  1.397349  1.170667    -0.011895   -0.053295   -0.021445  
      5.734350  6.253175  6.896065    -0.011895   -0.053295    0.021445  
      7.349660  2.427913  1.170667    -0.011895    0.053295   -0.021445  
      1.373013  5.222611  6.896065    -0.011895    0.053295    0.021445  
      2.377273  5.572050  1.853153    -0.043813   -0.001166    0.042203  
      6.345400  2.078474  7.578551    -0.043813   -0.001166   -0.042203  
      6.738610  5.903736  1.853153    -0.043813    0.001166    0.042203  
      1.984064  1.746788  7.578551    -0.043813    0.001166   -0.042203  
      4.762692  3.195889  4.114365    -0.009338    0.069723    0.027563  
      3.959981  4.454636  9.839763    -0.009338    0.069723   -0.027563  
      0.401355  0.629373  4.114365    -0.009338   -0.069723    0.027563  
      8.321318  7.021150  9.839763    -0.009338   -0.069723   -0.027563  
      0.716092  4.851590  3.463003    -0.010963    0.001412    0.007936  
      8.006581  2.798934  9.188402    -0.010963    0.001412   -0.007936  
      5.077429  6.624195  3.463003    -0.010963   -0.001412    0.007936  
      3.645245  1.026328  9.188402    -0.010963   -0.001412   -0.007936  
      0.741173  3.152472  3.130741    -0.000768   -0.000921   -0.002782  
      7.981501  4.498052  8.856139    -0.000768   -0.000921    0.002782  
      5.102510  0.672790  3.130741    -0.000768    0.000921   -0.002782  
      3.620164  6.977734  8.856139    -0.000768    0.000921    0.002782  
      1.385738  3.727029  4.604545     0.002968   -0.001751   -0.001857  
      7.336936  3.923495 10.329944     0.002968   -0.001751    0.001857  
      5.747075  0.098233  4.604545     0.002968    0.001751   -0.001857  
      2.975599  7.552291 10.329944     0.002968    0.001751    0.001857  
      7.950181  4.680417  4.997469    -0.010407    0.000537   -0.002074  
      0.772493  2.970107 10.722868    -0.010407    0.000537    0.002074  
      3.588844  6.795369  4.997469    -0.010407   -0.000537   -0.002074  
      5.133830  0.855155 10.722868    -0.010407   -0.000537    0.002074  
      8.132399  3.031491  5.173692     0.002563    0.001360    0.001329  
      0.590274  4.619033 10.899090     0.002563    0.001360   -0.001329  
      3.771062  0.793771  5.173692     0.002563   -0.001360    0.001329  
      4.951611  6.856753 10.899090     0.002563   -0.001360   -0.001329  
      0.630904  3.881737  3.882366     0.001201    0.000862   -0.001194  
      8.091770  3.768787  9.607764     0.001201    0.000862    0.001194  
      4.992241  7.594049  3.882366     0.001201   -0.000862   -0.001194  
      3.730432  0.056475  9.607764     0.001201   -0.000862    0.001194  
      8.045811  3.792551  4.477018     0.001212    0.003720   -0.000111  
      0.676863  3.857973 10.202416     0.001212    0.003720    0.000111  
      3.684474  0.032711  4.477018     0.001212   -0.003720   -0.000111  
      5.038200  7.617813 10.202416     0.001212   -0.003720    0.000111  
      4.723729  3.820327  1.265207     0.000056    0.002811   -0.001167  
      3.998945  3.830197  6.990605     0.000056    0.002811    0.001167  
      0.362392  0.004935  1.265207     0.000056   -0.002811   -0.001167  
      8.360281  7.645589  6.990605     0.000056   -0.002811    0.001167  

  71 f  =   40.783962 THz   256.253188 2PiTHz 1360.406483 cm-1   168.668968 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.011606   -0.024332   -0.007269  
      5.851736  4.410083  7.778322     0.011606    0.024332   -0.007269  
      7.232275  0.584821  2.052923     0.011606   -0.024332    0.007269  
      1.490399  7.065702  7.778322    -0.011606    0.024332    0.007269  
      1.178486  1.789068  2.037196     0.037732    0.007066   -0.010274  
      7.544188  5.861456  7.762595    -0.037732   -0.007066   -0.010274  
      5.539823  2.036194  2.037196    -0.037732    0.007066    0.010274  
      3.182851  5.614330  7.762595     0.037732   -0.007066    0.010274  
      3.887500  5.580352  0.479053    -0.209436    0.066210    0.117308  
      4.835174  2.070172  6.204451     0.209436   -0.066210    0.117308  
      8.248836  5.895434  0.479053     0.209436    0.066210   -0.117308  
      0.473837  1.755090  6.204451    -0.209436   -0.066210   -0.117308  
      2.199211  7.041830  0.443829     0.106101   -0.205639    0.120631  
      6.523463  0.608693  6.169228    -0.106101    0.205639    0.120631  
      6.560548  4.433955  0.443829    -0.106101   -0.205639   -0.120631  
      2.162126  3.216569  6.169228     0.106101    0.205639   -0.120631  
      4.959438  4.934854  3.060318     0.004741    0.014418   -0.025434  
      3.763236  2.715669  8.785716    -0.004741   -0.014418   -0.025434  
      0.598101  6.540931  3.060318    -0.004741    0.014418    0.025434  
      8.124573  1.109593  8.785716     0.004741   -0.014418    0.025434  
      4.399996  4.877379  5.220957    -0.006224    0.013369    0.015120  
      4.322678  2.773144 10.946356     0.006224   -0.013369    0.015120  
      0.038659  6.598406  5.220957     0.006224    0.013369   -0.015120  
      8.684015  1.052118 10.946356    -0.006224   -0.013369   -0.015120  
      2.372443  2.124064  1.739431    -0.022722    0.027926    0.021989  
      6.350230  5.526460  7.464830     0.022722   -0.027926    0.021989  
      6.733780  1.701198  1.739431     0.022722    0.027926   -0.021989  
      1.988894  5.949326  7.464830    -0.022722   -0.027926   -0.021989  
      2.811679  6.048306  0.951557     0.098611    0.156888   -0.254436  
      5.910995  1.602218  6.676955    -0.098611   -0.156888   -0.254436  
      7.173016  5.427480  0.951557    -0.098611    0.156888    0.254436  
      1.549658  2.223044  6.676955     0.098611   -0.156888    0.254436  
      4.707181  4.302981  4.136493    -0.003853   -0.031336    0.018969  
      4.015493  3.347543  9.861892     0.003853    0.031336    0.018969  
      0.345844  7.172805  4.136493     0.003853   -0.031336   -0.018969  
      8.376830  0.477719  9.861892    -0.003853    0.031336   -0.018969  
      2.988324  1.397349  1.170667    -0.030722   -0.012182    0.006143  
      5.734350  6.253175  6.896065     0.030722    0.012182    0.006143  
      7.349660  2.427913  1.170667     0.030722   -0.012182   -0.006143  
      1.373013  5.222611  6.896065    -0.030722    0.012182   -0.006143  
      2.377273  5.572050  1.853153     0.071734    0.009801   -0.075793  
      6.345400  2.078474  7.578551    -0.071734   -0.009801   -0.075793  
      6.738610  5.903736  1.853153    -0.071734    0.009801    0.075793  
      1.984064  1.746788  7.578551     0.071734   -0.009801    0.075793  
      4.762692  3.195889  4.114365     0.005932   -0.008680   -0.018128  
      3.959981  4.454636  9.839763    -0.005932    0.008680   -0.018128  
      0.401355  0.629373  4.114365    -0.005932   -0.008680    0.018128  
      8.321318  7.021150  9.839763     0.005932    0.008680    0.018128  
      0.716092  4.851590  3.463003    -0.001773   -0.003413   -0.010497  
      8.006581  2.798934  9.188402     0.001773    0.003413   -0.010497  
      5.077429  6.624195  3.463003     0.001773   -0.003413    0.010497  
      3.645245  1.026328  9.188402    -0.001773    0.003413    0.010497  
      0.741173  3.152472  3.130741    -0.000150    0.008966   -0.003963  
      7.981501  4.498052  8.856139     0.000150   -0.008966   -0.003963  
      5.102510  0.672790  3.130741     0.000150    0.008966    0.003963  
      3.620164  6.977734  8.856139    -0.000150   -0.008966    0.003963  
      1.385738  3.727029  4.604545     0.005910    0.001452   -0.004361  
      7.336936  3.923495 10.329944    -0.005910   -0.001452   -0.004361  
      5.747075  0.098233  4.604545    -0.005910    0.001452    0.004361  
      2.975599  7.552291 10.329944     0.005910   -0.001452    0.004361  
      7.950181  4.680417  4.997469     0.014852    0.001840   -0.004159  
      0.772493  2.970107 10.722868    -0.014852   -0.001840   -0.004159  
      3.588844  6.795369  4.997469    -0.014852    0.001840    0.004159  
      5.133830  0.855155 10.722868     0.014852   -0.001840    0.004159  
      8.132399  3.031491  5.173692    -0.026546    0.002124    0.006989  
      0.590274  4.619033 10.899090     0.026546   -0.002124    0.006989  
      3.771062  0.793771  5.173692     0.026546    0.002124   -0.006989  
      4.951611  6.856753 10.899090    -0.026546   -0.002124   -0.006989  
      0.630904  3.881737  3.882366    -0.000658    0.006570    0.001939  
      8.091770  3.768787  9.607764     0.000658   -0.006570    0.001939  
      4.992241  7.594049  3.882366     0.000658    0.006570   -0.001939  
      3.730432  0.056475  9.607764    -0.000658   -0.006570   -0.001939  
      8.045811  3.792551  4.477018     0.002092   -0.010504    0.001665  
      0.676863  3.857973 10.202416    -0.002092    0.010504    0.001665  
      3.684474  0.032711  4.477018    -0.002092   -0.010504   -0.001665  
      5.038200  7.617813 10.202416     0.002092    0.010504   -0.001665  
      4.723729  3.820327  1.265207     0.001863   -0.000853    0.000113  
      3.998945  3.830197  6.990605    -0.001863    0.000853    0.000113  
      0.362392  0.004935  1.265207    -0.001863   -0.000853   -0.000113  
      8.360281  7.645589  6.990605     0.001863    0.000853   -0.000113  

  72 f  =   40.778417 THz   256.218348 2PiTHz 1360.221522 cm-1   168.646036 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.020608    0.089357    0.030624  
      5.851736  4.410083  7.778322     0.020608    0.089357   -0.030624  
      7.232275  0.584821  2.052923    -0.020608    0.089357   -0.030624  
      1.490399  7.065702  7.778322    -0.020608    0.089357    0.030624  
      1.178486  1.789068  2.037196    -0.085222   -0.019221    0.023570  
      7.544188  5.861456  7.762595    -0.085222   -0.019221   -0.023570  
      5.539823  2.036194  2.037196     0.085222   -0.019221   -0.023570  
      3.182851  5.614330  7.762595     0.085222   -0.019221    0.023570  
      3.887500  5.580352  0.479053    -0.200381    0.061952    0.111989  
      4.835174  2.070172  6.204451    -0.200381    0.061952   -0.111989  
      8.248836  5.895434  0.479053     0.200381    0.061952   -0.111989  
      0.473837  1.755090  6.204451     0.200381    0.061952    0.111989  
      2.199211  7.041830  0.443829     0.096083   -0.186577    0.108189  
      6.523463  0.608693  6.169228     0.096083   -0.186577   -0.108189  
      6.560548  4.433955  0.443829    -0.096083   -0.186577   -0.108189  
      2.162126  3.216569  6.169228    -0.096083   -0.186577    0.108189  
      4.959438  4.934854  3.060318    -0.005946   -0.015804    0.018590  
      3.763236  2.715669  8.785716    -0.005946   -0.015804   -0.018590  
      0.598101  6.540931  3.060318     0.005946   -0.015804   -0.018590  
      8.124573  1.109593  8.785716     0.005946   -0.015804    0.018590  
      4.399996  4.877379  5.220957     0.009779   -0.018058   -0.027714  
      4.322678  2.773144 10.946356     0.009779   -0.018058    0.027714  
      0.038659  6.598406  5.220957    -0.009779   -0.018058    0.027714  
      8.684015  1.052118 10.946356    -0.009779   -0.018058   -0.027714  
      2.372443  2.124064  1.739431     0.083168   -0.056403   -0.057700  
      6.350230  5.526460  7.464830     0.083168   -0.056403    0.057700  
      6.733780  1.701198  1.739431    -0.083168   -0.056403    0.057700  
      1.988894  5.949326  7.464830    -0.083168   -0.056403   -0.057700  
      2.811679  6.048306  0.951557     0.096706    0.141290   -0.235018  
      5.910995  1.602218  6.676955     0.096706    0.141290    0.235018  
      7.173016  5.427480  0.951557    -0.096706    0.141290    0.235018  
      1.549658  2.223044  6.676955    -0.096706    0.141290   -0.235018  
      4.707181  4.302981  4.136493    -0.003703    0.036105    0.011415  
      4.015493  3.347543  9.861892    -0.003703    0.036105   -0.011415  
      0.345844  7.172805  4.136493     0.003703    0.036105   -0.011415  
      8.376830  0.477719  9.861892     0.003703    0.036105    0.011415  
      2.988324  1.397349  1.170667    -0.034525   -0.068707   -0.016221  
      5.734350  6.253175  6.896065    -0.034525   -0.068707    0.016221  
      7.349660  2.427913  1.170667     0.034525   -0.068707    0.016221  
      1.373013  5.222611  6.896065     0.034525   -0.068707   -0.016221  
      2.377273  5.572050  1.853153     0.079128   -0.002295   -0.070520  
      6.345400  2.078474  7.578551     0.079128   -0.002295    0.070520  
      6.738610  5.903736  1.853153    -0.079128   -0.002295    0.070520  
      1.984064  1.746788  7.578551    -0.079128   -0.002295   -0.070520  
      4.762692  3.195889  4.114365    -0.001996    0.011140    0.001932  
      3.959981  4.454636  9.839763    -0.001996    0.011140   -0.001932  
      0.401355  0.629373  4.114365     0.001996    0.011140   -0.001932  
      8.321318  7.021150  9.839763     0.001996    0.011140    0.001932  
      0.716092  4.851590  3.463003     0.012090   -0.003425   -0.005293  
      8.006581  2.798934  9.188402     0.012090   -0.003425    0.005293  
      5.077429  6.624195  3.463003    -0.012090   -0.003425    0.005293  
      3.645245  1.026328  9.188402    -0.012090   -0.003425   -0.005293  
      0.741173  3.152472  3.130741     0.001846    0.005019   -0.001671  
      7.981501  4.498052  8.856139     0.001846    0.005019    0.001671  
      5.102510  0.672790  3.130741    -0.001846    0.005019    0.001671  
      3.620164  6.977734  8.856139    -0.001846    0.005019   -0.001671  
      1.385738  3.727029  4.604545     0.010380    0.002808   -0.012524  
      7.336936  3.923495 10.329944     0.010380    0.002808    0.012524  
      5.747075  0.098233  4.604545    -0.010380    0.002808    0.012524  
      2.975599  7.552291 10.329944    -0.010380    0.002808   -0.012524  
      7.950181  4.680417  4.997469     0.020986    0.004938   -0.004711  
      0.772493  2.970107 10.722868     0.020986    0.004938    0.004711  
      3.588844  6.795369  4.997469    -0.020986    0.004938    0.004711  
      5.133830  0.855155 10.722868    -0.020986    0.004938   -0.004711  
      8.132399  3.031491  5.173692     0.003894    0.001988    0.004337  
      0.590274  4.619033 10.899090     0.003894    0.001988   -0.004337  
      3.771062  0.793771  5.173692    -0.003894    0.001988   -0.004337  
      4.951611  6.856753 10.899090    -0.003894    0.001988    0.004337  
      0.630904  3.881737  3.882366    -0.007921    0.002526    0.014012  
      8.091770  3.768787  9.607764    -0.007921    0.002526   -0.014012  
      4.992241  7.594049  3.882366     0.007921    0.002526   -0.014012  
      3.730432  0.056475  9.607764     0.007921    0.002526    0.014012  
      8.045811  3.792551  4.477018    -0.006554   -0.006563   -0.005114  
      0.676863  3.857973 10.202416    -0.006554   -0.006563    0.005114  
      3.684474  0.032711  4.477018     0.006554   -0.006563    0.005114  
      5.038200  7.617813 10.202416     0.006554   -0.006563   -0.005114  
      4.723729  3.820327  1.265207     0.000299   -0.000321    0.001203  
      3.998945  3.830197  6.990605     0.000299   -0.000321   -0.001203  
      0.362392  0.004935  1.265207    -0.000299   -0.000321   -0.001203  
      8.360281  7.645589  6.990605    -0.000299   -0.000321    0.001203  

  73 f  =   40.708160 THz   255.776915 2PiTHz 1357.878027 cm-1   168.355479 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.011245   -0.029378   -0.006744  
      5.851736  4.410083  7.778322     0.011245    0.029378   -0.006744  
      7.232275  0.584821  2.052923     0.011245   -0.029378    0.006744  
      1.490399  7.065702  7.778322    -0.011245    0.029378    0.006744  
      1.178486  1.789068  2.037196     0.028563    0.004345   -0.011933  
      7.544188  5.861456  7.762595    -0.028563   -0.004345   -0.011933  
      5.539823  2.036194  2.037196    -0.028563    0.004345    0.011933  
      3.182851  5.614330  7.762595     0.028563   -0.004345    0.011933  
      3.887500  5.580352  0.479053    -0.024505    0.006433    0.011333  
      4.835174  2.070172  6.204451     0.024505   -0.006433    0.011333  
      8.248836  5.895434  0.479053     0.024505    0.006433   -0.011333  
      0.473837  1.755090  6.204451    -0.024505   -0.006433   -0.011333  
      2.199211  7.041830  0.443829     0.007142   -0.010551    0.005389  
      6.523463  0.608693  6.169228    -0.007142    0.010551    0.005389  
      6.560548  4.433955  0.443829    -0.007142   -0.010551   -0.005389  
      2.162126  3.216569  6.169228     0.007142    0.010551   -0.005389  
      4.959438  4.934854  3.060318    -0.045576   -0.146495    0.201721  
      3.763236  2.715669  8.785716     0.045576    0.146495    0.201721  
      0.598101  6.540931  3.060318     0.045576   -0.146495   -0.201721  
      8.124573  1.109593  8.785716    -0.045576    0.146495   -0.201721  
      4.399996  4.877379  5.220957     0.058843   -0.146696   -0.201112  
      4.322678  2.773144 10.946356    -0.058843    0.146696   -0.201112  
      0.038659  6.598406  5.220957    -0.058843   -0.146696    0.201112  
      8.684015  1.052118 10.946356     0.058843    0.146696    0.201112  
      2.372443  2.124064  1.739431    -0.023953    0.021976    0.018850  
      6.350230  5.526460  7.464830     0.023953   -0.021976    0.018850  
      6.733780  1.701198  1.739431     0.023953    0.021976   -0.018850  
      1.988894  5.949326  7.464830    -0.023953   -0.021976   -0.018850  
      2.811679  6.048306  0.951557     0.001620    0.017012   -0.019567  
      5.910995  1.602218  6.676955    -0.001620   -0.017012   -0.019567  
      7.173016  5.427480  0.951557    -0.001620    0.017012    0.019567  
      1.549658  2.223044  6.676955     0.001620   -0.017012    0.019567  
      4.707181  4.302981  4.136493    -0.007999    0.315261   -0.018244  
      4.015493  3.347543  9.861892     0.007999   -0.315261   -0.018244  
      0.345844  7.172805  4.136493     0.007999    0.315261    0.018244  
      8.376830  0.477719  9.861892    -0.007999   -0.315261    0.018244  
      2.988324  1.397349  1.170667    -0.002694    0.009357    0.006588  
      5.734350  6.253175  6.896065     0.002694   -0.009357    0.006588  
      7.349660  2.427913  1.170667     0.002694    0.009357   -0.006588  
      1.373013  5.222611  6.896065    -0.002694   -0.009357   -0.006588  
      2.377273  5.572050  1.853153     0.041955   -0.029442   -0.004380  
      6.345400  2.078474  7.578551    -0.041955    0.029442   -0.004380  
      6.738610  5.903736  1.853153    -0.041955   -0.029442    0.004380  
      1.984064  1.746788  7.578551     0.041955    0.029442    0.004380  
      4.762692  3.195889  4.114365    -0.017406    0.094143    0.054843  
      3.959981  4.454636  9.839763     0.017406   -0.094143    0.054843  
      0.401355  0.629373  4.114365     0.017406    0.094143   -0.054843  
      8.321318  7.021150  9.839763    -0.017406   -0.094143   -0.054843  
      0.716092  4.851590  3.463003     0.011643    0.000531   -0.007747  
      8.006581  2.798934  9.188402    -0.011643   -0.000531   -0.007747  
      5.077429  6.624195  3.463003    -0.011643    0.000531    0.007747  
      3.645245  1.026328  9.188402     0.011643   -0.000531    0.007747  
      0.741173  3.152472  3.130741    -0.005926   -0.008676    0.009062  
      7.981501  4.498052  8.856139     0.005926    0.008676    0.009062  
      5.102510  0.672790  3.130741     0.005926   -0.008676   -0.009062  
      3.620164  6.977734  8.856139    -0.005926    0.008676   -0.009062  
      1.385738  3.727029  4.604545    -0.006887   -0.005139    0.004647  
      7.336936  3.923495 10.329944     0.006887    0.005139    0.004647  
      5.747075  0.098233  4.604545     0.006887   -0.005139   -0.004647  
      2.975599  7.552291 10.329944    -0.006887    0.005139   -0.004647  
      7.950181  4.680417  4.997469     0.000447   -0.002861    0.003518  
      0.772493  2.970107 10.722868    -0.000447    0.002861    0.003518  
      3.588844  6.795369  4.997469    -0.000447   -0.002861   -0.003518  
      5.133830  0.855155 10.722868     0.000447    0.002861   -0.003518  
      8.132399  3.031491  5.173692    -0.000045   -0.000846   -0.000297  
      0.590274  4.619033 10.899090     0.000045    0.000846   -0.000297  
      3.771062  0.793771  5.173692     0.000045   -0.000846    0.000297  
      4.951611  6.856753 10.899090    -0.000045    0.000846    0.000297  
      0.630904  3.881737  3.882366    -0.000692    0.002268   -0.003501  
      8.091770  3.768787  9.607764     0.000692   -0.002268   -0.003501  
      4.992241  7.594049  3.882366     0.000692    0.002268    0.003501  
      3.730432  0.056475  9.607764    -0.000692   -0.002268    0.003501  
      8.045811  3.792551  4.477018     0.001188   -0.002574    0.001393  
      0.676863  3.857973 10.202416    -0.001188    0.002574    0.001393  
      3.684474  0.032711  4.477018    -0.001188   -0.002574   -0.001393  
      5.038200  7.617813 10.202416     0.001188    0.002574   -0.001393  
      4.723729  3.820327  1.265207     0.001272    0.001171    0.001019  
      3.998945  3.830197  6.990605    -0.001272   -0.001171    0.001019  
      0.362392  0.004935  1.265207    -0.001272    0.001171   -0.001019  
      8.360281  7.645589  6.990605     0.001272   -0.001171   -0.001019  

  74 f  =   40.701435 THz   255.734658 2PiTHz 1357.653690 cm-1   168.327665 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.013087   -0.050610   -0.020006  
      5.851736  4.410083  7.778322     0.013087    0.050610   -0.020006  
      7.232275  0.584821  2.052923    -0.013087    0.050610   -0.020006  
      1.490399  7.065702  7.778322     0.013087   -0.050610   -0.020006  
      1.178486  1.789068  2.037196     0.042583    0.009173   -0.014451  
      7.544188  5.861456  7.762595    -0.042583   -0.009173   -0.014451  
      5.539823  2.036194  2.037196     0.042583   -0.009173   -0.014451  
      3.182851  5.614330  7.762595    -0.042583    0.009173   -0.014451  
      3.887500  5.580352  0.479053    -0.027520    0.006584    0.021340  
      4.835174  2.070172  6.204451     0.027520   -0.006584    0.021340  
      8.248836  5.895434  0.479053    -0.027520   -0.006584    0.021340  
      0.473837  1.755090  6.204451     0.027520    0.006584    0.021340  
      2.199211  7.041830  0.443829     0.016149   -0.030313    0.018828  
      6.523463  0.608693  6.169228    -0.016149    0.030313    0.018828  
      6.560548  4.433955  0.443829     0.016149    0.030313    0.018828  
      2.162126  3.216569  6.169228    -0.016149   -0.030313    0.018828  
      4.959438  4.934854  3.060318     0.045539    0.143119   -0.196518  
      3.763236  2.715669  8.785716    -0.045539   -0.143119   -0.196518  
      0.598101  6.540931  3.060318     0.045539   -0.143119   -0.196518  
      8.124573  1.109593  8.785716    -0.045539    0.143119   -0.196518  
      4.399996  4.877379  5.220957    -0.057638    0.145635    0.197563  
      4.322678  2.773144 10.946356     0.057638   -0.145635    0.197563  
      0.038659  6.598406  5.220957    -0.057638   -0.145635    0.197563  
      8.684015  1.052118 10.946356     0.057638    0.145635    0.197563  
      2.372443  2.124064  1.739431    -0.037428    0.038508    0.030828  
      6.350230  5.526460  7.464830     0.037428   -0.038508    0.030828  
      6.733780  1.701198  1.739431    -0.037428   -0.038508    0.030828  
      1.988894  5.949326  7.464830     0.037428    0.038508    0.030828  
      2.811679  6.048306  0.951557     0.005872    0.030224   -0.036479  
      5.910995  1.602218  6.676955    -0.005872   -0.030224   -0.036479  
      7.173016  5.427480  0.951557     0.005872   -0.030224   -0.036479  
      1.549658  2.223044  6.676955    -0.005872    0.030224   -0.036479  
      4.707181  4.302981  4.136493     0.007726   -0.308890    0.018324  
      4.015493  3.347543  9.861892    -0.007726    0.308890    0.018324  
      0.345844  7.172805  4.136493     0.007726    0.308890    0.018324  
      8.376830  0.477719  9.861892    -0.007726   -0.308890    0.018324  
      2.988324  1.397349  1.170667     0.016230    0.033853    0.010546  
      5.734350  6.253175  6.896065    -0.016230   -0.033853    0.010546  
      7.349660  2.427913  1.170667     0.016230   -0.033853    0.010546  
      1.373013  5.222611  6.896065    -0.016230    0.033853    0.010546  
      2.377273  5.572050  1.853153     0.021376   -0.010471   -0.012096  
      6.345400  2.078474  7.578551    -0.021376    0.010471   -0.012096  
      6.738610  5.903736  1.853153     0.021376    0.010471   -0.012096  
      1.984064  1.746788  7.578551    -0.021376   -0.010471   -0.012096  
      4.762692  3.195889  4.114365     0.018382   -0.092286   -0.061368  
      3.959981  4.454636  9.839763    -0.018382    0.092286   -0.061368  
      0.401355  0.629373  4.114365     0.018382    0.092286   -0.061368  
      8.321318  7.021150  9.839763    -0.018382   -0.092286   -0.061368  
      0.716092  4.851590  3.463003     0.000289   -0.001157   -0.007498  
      8.006581  2.798934  9.188402    -0.000289    0.001157   -0.007498  
      5.077429  6.624195  3.463003     0.000289    0.001157   -0.007498  
      3.645245  1.026328  9.188402    -0.000289   -0.001157   -0.007498  
      0.741173  3.152472  3.130741    -0.013125   -0.000935    0.000822  
      7.981501  4.498052  8.856139     0.013125    0.000935    0.000822  
      5.102510  0.672790  3.130741    -0.013125    0.000935    0.000822  
      3.620164  6.977734  8.856139     0.013125   -0.000935    0.000822  
      1.385738  3.727029  4.604545     0.003324    0.002473   -0.001018  
      7.336936  3.923495 10.329944    -0.003324   -0.002473   -0.001018  
      5.747075  0.098233  4.604545     0.003324   -0.002473   -0.001018  
      2.975599  7.552291 10.329944    -0.003324    0.002473   -0.001018  
      7.950181  4.680417  4.997469    -0.000302   -0.003584    0.006408  
      0.772493  2.970107 10.722868     0.000302    0.003584    0.006408  
      3.588844  6.795369  4.997469    -0.000302    0.003584    0.006408  
      5.133830  0.855155 10.722868     0.000302   -0.003584    0.006408  
      8.132399  3.031491  5.173692     0.006601   -0.001845   -0.003367  
      0.590274  4.619033 10.899090    -0.006601    0.001845   -0.003367  
      3.771062  0.793771  5.173692     0.006601    0.001845   -0.003367  
      4.951611  6.856753 10.899090    -0.006601   -0.001845   -0.003367  
      0.630904  3.881737  3.882366     0.003523   -0.005671    0.003928  
      8.091770  3.768787  9.607764    -0.003523    0.005671    0.003928  
      4.992241  7.594049  3.882366     0.003523    0.005671    0.003928  
      3.730432  0.056475  9.607764    -0.003523   -0.005671    0.003928  
      8.045811  3.792551  4.477018    -0.002063    0.003114   -0.003997  
      0.676863  3.857973 10.202416     0.002063   -0.003114   -0.003997  
      3.684474  0.032711  4.477018    -0.002063   -0.003114   -0.003997  
      5.038200  7.617813 10.202416     0.002063    0.003114   -0.003997  
      4.723729  3.820327  1.265207    -0.000529   -0.001829   -0.000563  
      3.998945  3.830197  6.990605     0.000529    0.001829   -0.000563  
      0.362392  0.004935  1.265207    -0.000529    0.001829   -0.000563  
      8.360281  7.645589  6.990605     0.000529   -0.001829   -0.000563  

  75 f  =   40.669661 THz   255.535018 2PiTHz 1356.593835 cm-1   168.196260 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.015883   -0.062186   -0.022083  
      5.851736  4.410083  7.778322    -0.015883   -0.062186    0.022083  
      7.232275  0.584821  2.052923     0.015883   -0.062186    0.022083  
      1.490399  7.065702  7.778322     0.015883   -0.062186   -0.022083  
      1.178486  1.789068  2.037196     0.066111    0.016344   -0.017399  
      7.544188  5.861456  7.762595     0.066111    0.016344    0.017399  
      5.539823  2.036194  2.037196    -0.066111    0.016344    0.017399  
      3.182851  5.614330  7.762595    -0.066111    0.016344   -0.017399  
      3.887500  5.580352  0.479053    -0.049239    0.018247    0.024880  
      4.835174  2.070172  6.204451    -0.049239    0.018247   -0.024880  
      8.248836  5.895434  0.479053     0.049239    0.018247   -0.024880  
      0.473837  1.755090  6.204451     0.049239    0.018247    0.024880  
      2.199211  7.041830  0.443829     0.027864   -0.054864    0.033659  
      6.523463  0.608693  6.169228     0.027864   -0.054864   -0.033659  
      6.560548  4.433955  0.443829    -0.027864   -0.054864   -0.033659  
      2.162126  3.216569  6.169228    -0.027864   -0.054864    0.033659  
      4.959438  4.934854  3.060318     0.043053    0.139440   -0.191543  
      3.763236  2.715669  8.785716     0.043053    0.139440    0.191543  
      0.598101  6.540931  3.060318    -0.043053    0.139440    0.191543  
      8.124573  1.109593  8.785716    -0.043053    0.139440   -0.191543  
      4.399996  4.877379  5.220957    -0.055037    0.135955    0.187424  
      4.322678  2.773144 10.946356    -0.055037    0.135955   -0.187424  
      0.038659  6.598406  5.220957     0.055037    0.135955   -0.187424  
      8.684015  1.052118 10.946356     0.055037    0.135955    0.187424  
      2.372443  2.124064  1.739431    -0.068355    0.038844    0.043944  
      6.350230  5.526460  7.464830    -0.068355    0.038844   -0.043944  
      6.733780  1.701198  1.739431     0.068355    0.038844   -0.043944  
      1.988894  5.949326  7.464830     0.068355    0.038844    0.043944  
      2.811679  6.048306  0.951557     0.031060    0.034047   -0.063771  
      5.910995  1.602218  6.676955     0.031060    0.034047    0.063771  
      7.173016  5.427480  0.951557    -0.031060    0.034047    0.063771  
      1.549658  2.223044  6.676955    -0.031060    0.034047   -0.063771  
      4.707181  4.302981  4.136493     0.007836   -0.295982    0.017542  
      4.015493  3.347543  9.861892     0.007836   -0.295982   -0.017542  
      0.345844  7.172805  4.136493    -0.007836   -0.295982   -0.017542  
      8.376830  0.477719  9.861892    -0.007836   -0.295982    0.017542  
      2.988324  1.397349  1.170667     0.025991    0.050961    0.012916  
      5.734350  6.253175  6.896065     0.025991    0.050961   -0.012916  
      7.349660  2.427913  1.170667    -0.025991    0.050961   -0.012916  
      1.373013  5.222611  6.896065    -0.025991    0.050961    0.012916  
      2.377273  5.572050  1.853153    -0.013754    0.030574   -0.018819  
      6.345400  2.078474  7.578551    -0.013754    0.030574    0.018819  
      6.738610  5.903736  1.853153     0.013754    0.030574    0.018819  
      1.984064  1.746788  7.578551     0.013754    0.030574   -0.018819  
      4.762692  3.195889  4.114365     0.013745   -0.088584   -0.041074  
      3.959981  4.454636  9.839763     0.013745   -0.088584    0.041074  
      0.401355  0.629373  4.114365    -0.013745   -0.088584    0.041074  
      8.321318  7.021150  9.839763    -0.013745   -0.088584   -0.041074  
      0.716092  4.851590  3.463003    -0.006618   -0.001347    0.003028  
      8.006581  2.798934  9.188402    -0.006618   -0.001347   -0.003028  
      5.077429  6.624195  3.463003     0.006618   -0.001347   -0.003028  
      3.645245  1.026328  9.188402     0.006618   -0.001347    0.003028  
      0.741173  3.152472  3.130741     0.002547    0.010501   -0.008222  
      7.981501  4.498052  8.856139     0.002547    0.010501    0.008222  
      5.102510  0.672790  3.130741    -0.002547    0.010501    0.008222  
      3.620164  6.977734  8.856139    -0.002547    0.010501   -0.008222  
      1.385738  3.727029  4.604545     0.010558    0.005130   -0.007753  
      7.336936  3.923495 10.329944     0.010558    0.005130    0.007753  
      5.747075  0.098233  4.604545    -0.010558    0.005130    0.007753  
      2.975599  7.552291 10.329944    -0.010558    0.005130   -0.007753  
      7.950181  4.680417  4.997469     0.005505    0.004635   -0.006434  
      0.772493  2.970107 10.722868     0.005505    0.004635    0.006434  
      3.588844  6.795369  4.997469    -0.005505    0.004635    0.006434  
      5.133830  0.855155 10.722868    -0.005505    0.004635   -0.006434  
      8.132399  3.031491  5.173692    -0.006445    0.000786    0.002272  
      0.590274  4.619033 10.899090    -0.006445    0.000786   -0.002272  
      3.771062  0.793771  5.173692     0.006445    0.000786   -0.002272  
      4.951611  6.856753 10.899090     0.006445    0.000786    0.002272  
      0.630904  3.881737  3.882366    -0.000499   -0.000710    0.004115  
      8.091770  3.768787  9.607764    -0.000499   -0.000710   -0.004115  
      4.992241  7.594049  3.882366     0.000499   -0.000710   -0.004115  
      3.730432  0.056475  9.607764     0.000499   -0.000710    0.004115  
      8.045811  3.792551  4.477018    -0.001999   -0.001560   -0.000869  
      0.676863  3.857973 10.202416    -0.001999   -0.001560    0.000869  
      3.684474  0.032711  4.477018     0.001999   -0.001560    0.000869  
      5.038200  7.617813 10.202416     0.001999   -0.001560   -0.000869  
      4.723729  3.820327  1.265207     0.002550   -0.000576    0.001648  
      3.998945  3.830197  6.990605     0.002550   -0.000576   -0.001648  
      0.362392  0.004935  1.265207    -0.002550   -0.000576   -0.001648  
      8.360281  7.645589  6.990605    -0.002550   -0.000576    0.001648  

  76 f  =   40.651305 THz   255.419683 2PiTHz 1355.981537 cm-1   168.120344 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.041076    0.139311    0.047422  
      5.851736  4.410083  7.778322     0.041076    0.139311   -0.047422  
      7.232275  0.584821  2.052923     0.041076   -0.139311    0.047422  
      1.490399  7.065702  7.778322     0.041076   -0.139311   -0.047422  
      1.178486  1.789068  2.037196    -0.147067   -0.034110    0.040840  
      7.544188  5.861456  7.762595    -0.147067   -0.034110   -0.040840  
      5.539823  2.036194  2.037196    -0.147067    0.034110    0.040840  
      3.182851  5.614330  7.762595    -0.147067    0.034110   -0.040840  
      3.887500  5.580352  0.479053     0.079615   -0.027340   -0.042537  
      4.835174  2.070172  6.204451     0.079615   -0.027340    0.042537  
      8.248836  5.895434  0.479053     0.079615    0.027340   -0.042537  
      0.473837  1.755090  6.204451     0.079615    0.027340    0.042537  
      2.199211  7.041830  0.443829    -0.054014    0.093586   -0.054152  
      6.523463  0.608693  6.169228    -0.054014    0.093586    0.054152  
      6.560548  4.433955  0.443829    -0.054014   -0.093586   -0.054152  
      2.162126  3.216569  6.169228    -0.054014   -0.093586    0.054152  
      4.959438  4.934854  3.060318     0.031447    0.096623   -0.141722  
      3.763236  2.715669  8.785716     0.031447    0.096623    0.141722  
      0.598101  6.540931  3.060318     0.031447   -0.096623   -0.141722  
      8.124573  1.109593  8.785716     0.031447   -0.096623    0.141722  
      4.399996  4.877379  5.220957    -0.037983    0.102452    0.133993  
      4.322678  2.773144 10.946356    -0.037983    0.102452   -0.133993  
      0.038659  6.598406  5.220957    -0.037983   -0.102452    0.133993  
      8.684015  1.052118 10.946356    -0.037983   -0.102452   -0.133993  
      2.372443  2.124064  1.739431     0.132880   -0.098038   -0.095255  
      6.350230  5.526460  7.464830     0.132880   -0.098038    0.095255  
      6.733780  1.701198  1.739431     0.132880    0.098038   -0.095255  
      1.988894  5.949326  7.464830     0.132880    0.098038    0.095255  
      2.811679  6.048306  0.951557    -0.024438   -0.078277    0.106284  
      5.910995  1.602218  6.676955    -0.024438   -0.078277   -0.106284  
      7.173016  5.427480  0.951557    -0.024438    0.078277    0.106284  
      1.549658  2.223044  6.676955    -0.024438    0.078277   -0.106284  
      4.707181  4.302981  4.136493     0.002096   -0.215145    0.021190  
      4.015493  3.347543  9.861892     0.002096   -0.215145   -0.021190  
      0.345844  7.172805  4.136493     0.002096    0.215145    0.021190  
      8.376830  0.477719  9.861892     0.002096    0.215145   -0.021190  
      2.988324  1.397349  1.170667    -0.019237   -0.079880   -0.028011  
      5.734350  6.253175  6.896065    -0.019237   -0.079880    0.028011  
      7.349660  2.427913  1.170667    -0.019237    0.079880   -0.028011  
      1.373013  5.222611  6.896065    -0.019237    0.079880    0.028011  
      2.377273  5.572050  1.853153    -0.022346   -0.010605    0.030661  
      6.345400  2.078474  7.578551    -0.022346   -0.010605   -0.030661  
      6.738610  5.903736  1.853153    -0.022346    0.010605    0.030661  
      1.984064  1.746788  7.578551    -0.022346    0.010605   -0.030661  
      4.762692  3.195889  4.114365     0.015742   -0.063661   -0.053136  
      3.959981  4.454636  9.839763     0.015742   -0.063661    0.053136  
      0.401355  0.629373  4.114365     0.015742    0.063661   -0.053136  
      8.321318  7.021150  9.839763     0.015742    0.063661    0.053136  
      0.716092  4.851590  3.463003    -0.004294    0.001511    0.001375  
      8.006581  2.798934  9.188402    -0.004294    0.001511   -0.001375  
      5.077429  6.624195  3.463003    -0.004294   -0.001511    0.001375  
      3.645245  1.026328  9.188402    -0.004294   -0.001511   -0.001375  
      0.741173  3.152472  3.130741    -0.016873   -0.006262    0.002389  
      7.981501  4.498052  8.856139    -0.016873   -0.006262   -0.002389  
      5.102510  0.672790  3.130741    -0.016873    0.006262    0.002389  
      3.620164  6.977734  8.856139    -0.016873    0.006262   -0.002389  
      1.385738  3.727029  4.604545     0.006674    0.001105   -0.005712  
      7.336936  3.923495 10.329944     0.006674    0.001105    0.005712  
      5.747075  0.098233  4.604545     0.006674   -0.001105   -0.005712  
      2.975599  7.552291 10.329944     0.006674   -0.001105    0.005712  
      7.950181  4.680417  4.997469    -0.009774   -0.006338    0.010283  
      0.772493  2.970107 10.722868    -0.009774   -0.006338   -0.010283  
      3.588844  6.795369  4.997469    -0.009774    0.006338    0.010283  
      5.133830  0.855155 10.722868    -0.009774    0.006338   -0.010283  
      8.132399  3.031491  5.173692     0.014978    0.001448   -0.001896  
      0.590274  4.619033 10.899090     0.014978    0.001448    0.001896  
      3.771062  0.793771  5.173692     0.014978   -0.001448   -0.001896  
      4.951611  6.856753 10.899090     0.014978   -0.001448    0.001896  
      0.630904  3.881737  3.882366     0.004219   -0.006449    0.004108  
      8.091770  3.768787  9.607764     0.004219   -0.006449   -0.004108  
      4.992241  7.594049  3.882366     0.004219    0.006449    0.004108  
      3.730432  0.056475  9.607764     0.004219    0.006449   -0.004108  
      8.045811  3.792551  4.477018    -0.001865    0.007058   -0.005944  
      0.676863  3.857973 10.202416    -0.001865    0.007058    0.005944  
      3.684474  0.032711  4.477018    -0.001865   -0.007058   -0.005944  
      5.038200  7.617813 10.202416    -0.001865   -0.007058    0.005944  
      4.723729  3.820327  1.265207    -0.001562   -0.000555    0.002043  
      3.998945  3.830197  6.990605    -0.001562   -0.000555   -0.002043  
      0.362392  0.004935  1.265207    -0.001562    0.000555    0.002043  
      8.360281  7.645589  6.990605    -0.001562    0.000555   -0.002043  

  77 f  =   40.127645 THz   252.129427 2PiTHz 1338.514105 cm-1   165.954658 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.005692    0.081060    0.037825  
      5.851736  4.410083  7.778322     0.005692   -0.081060    0.037825  
      7.232275  0.584821  2.052923     0.005692    0.081060   -0.037825  
      1.490399  7.065702  7.778322    -0.005692   -0.081060   -0.037825  
      1.178486  1.789068  2.037196     0.109462   -0.017441   -0.049485  
      7.544188  5.861456  7.762595    -0.109462    0.017441   -0.049485  
      5.539823  2.036194  2.037196    -0.109462   -0.017441    0.049485  
      3.182851  5.614330  7.762595     0.109462    0.017441    0.049485  
      3.887500  5.580352  0.479053     0.013979   -0.000598   -0.012376  
      4.835174  2.070172  6.204451    -0.013979    0.000598   -0.012376  
      8.248836  5.895434  0.479053    -0.013979   -0.000598    0.012376  
      0.473837  1.755090  6.204451     0.013979    0.000598    0.012376  
      2.199211  7.041830  0.443829    -0.011906    0.007614    0.000517  
      6.523463  0.608693  6.169228     0.011906   -0.007614    0.000517  
      6.560548  4.433955  0.443829     0.011906    0.007614   -0.000517  
      2.162126  3.216569  6.169228    -0.011906   -0.007614   -0.000517  
      4.959438  4.934854  3.060318     0.000301    0.006294   -0.004132  
      3.763236  2.715669  8.785716    -0.000301   -0.006294   -0.004132  
      0.598101  6.540931  3.060318    -0.000301    0.006294    0.004132  
      8.124573  1.109593  8.785716     0.000301   -0.006294    0.004132  
      4.399996  4.877379  5.220957     0.003204   -0.010547   -0.011919  
      4.322678  2.773144 10.946356    -0.003204    0.010547   -0.011919  
      0.038659  6.598406  5.220957    -0.003204   -0.010547    0.011919  
      8.684015  1.052118 10.946356     0.003204    0.010547    0.011919  
      2.372443  2.124064  1.739431    -0.016300    0.007466    0.015278  
      6.350230  5.526460  7.464830     0.016300   -0.007466    0.015278  
      6.733780  1.701198  1.739431     0.016300    0.007466   -0.015278  
      1.988894  5.949326  7.464830    -0.016300   -0.007466   -0.015278  
      2.811679  6.048306  0.951557     0.016997   -0.023753    0.013310  
      5.910995  1.602218  6.676955    -0.016997    0.023753    0.013310  
      7.173016  5.427480  0.951557    -0.016997   -0.023753   -0.013310  
      1.549658  2.223044  6.676955     0.016997    0.023753   -0.013310  
      4.707181  4.302981  4.136493    -0.001479    0.003849    0.008958  
      4.015493  3.347543  9.861892     0.001479   -0.003849    0.008958  
      0.345844  7.172805  4.136493     0.001479    0.003849   -0.008958  
      8.376830  0.477719  9.861892    -0.001479   -0.003849   -0.008958  
      2.988324  1.397349  1.170667    -0.359859   -0.294067   -0.003700  
      5.734350  6.253175  6.896065     0.359859    0.294067   -0.003700  
      7.349660  2.427913  1.170667     0.359859   -0.294067    0.003700  
      1.373013  5.222611  6.896065    -0.359859    0.294067    0.003700  
      2.377273  5.572050  1.853153    -0.064077    0.051072    0.000994  
      6.345400  2.078474  7.578551     0.064077   -0.051072    0.000994  
      6.738610  5.903736  1.853153     0.064077    0.051072   -0.000994  
      1.984064  1.746788  7.578551    -0.064077   -0.051072   -0.000994  
      4.762692  3.195889  4.114365    -0.011626   -0.000068    0.038253  
      3.959981  4.454636  9.839763     0.011626    0.000068    0.038253  
      0.401355  0.629373  4.114365     0.011626   -0.000068   -0.038253  
      8.321318  7.021150  9.839763    -0.011626    0.000068   -0.038253  
      0.716092  4.851590  3.463003    -0.009497   -0.000123    0.004919  
      8.006581  2.798934  9.188402     0.009497    0.000123    0.004919  
      5.077429  6.624195  3.463003     0.009497   -0.000123   -0.004919  
      3.645245  1.026328  9.188402    -0.009497    0.000123   -0.004919  
      0.741173  3.152472  3.130741     0.005010    0.005889   -0.007492  
      7.981501  4.498052  8.856139    -0.005010   -0.005889   -0.007492  
      5.102510  0.672790  3.130741    -0.005010    0.005889    0.007492  
      3.620164  6.977734  8.856139     0.005010   -0.005889    0.007492  
      1.385738  3.727029  4.604545     0.000391    0.005367    0.002017  
      7.336936  3.923495 10.329944    -0.000391   -0.005367    0.002017  
      5.747075  0.098233  4.604545    -0.000391    0.005367   -0.002017  
      2.975599  7.552291 10.329944     0.000391   -0.005367   -0.002017  
      7.950181  4.680417  4.997469     0.000120    0.000141    0.001234  
      0.772493  2.970107 10.722868    -0.000120   -0.000141    0.001234  
      3.588844  6.795369  4.997469    -0.000120    0.000141   -0.001234  
      5.133830  0.855155 10.722868     0.000120   -0.000141   -0.001234  
      8.132399  3.031491  5.173692     0.005174   -0.001534   -0.002642  
      0.590274  4.619033 10.899090    -0.005174    0.001534   -0.002642  
      3.771062  0.793771  5.173692    -0.005174   -0.001534    0.002642  
      4.951611  6.856753 10.899090     0.005174    0.001534    0.002642  
      0.630904  3.881737  3.882366     0.000726   -0.005491   -0.000114  
      8.091770  3.768787  9.607764    -0.000726    0.005491   -0.000114  
      4.992241  7.594049  3.882366    -0.000726   -0.005491    0.000114  
      3.730432  0.056475  9.607764     0.000726    0.005491    0.000114  
      8.045811  3.792551  4.477018    -0.001369    0.005731   -0.000328  
      0.676863  3.857973 10.202416     0.001369   -0.005731   -0.000328  
      3.684474  0.032711  4.477018     0.001369    0.005731    0.000328  
      5.038200  7.617813 10.202416    -0.001369   -0.005731    0.000328  
      4.723729  3.820327  1.265207    -0.001571    0.003016   -0.000739  
      3.998945  3.830197  6.990605     0.001571   -0.003016   -0.000739  
      0.362392  0.004935  1.265207     0.001571    0.003016    0.000739  
      8.360281  7.645589  6.990605    -0.001571   -0.003016    0.000739  

  78 f  =   40.096010 THz   251.930662 2PiTHz 1337.458894 cm-1   165.823828 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.008131    0.074004    0.035099  
      5.851736  4.410083  7.778322    -0.008131    0.074004   -0.035099  
      7.232275  0.584821  2.052923     0.008131    0.074004   -0.035099  
      1.490399  7.065702  7.778322     0.008131    0.074004    0.035099  
      1.178486  1.789068  2.037196     0.127251   -0.014085   -0.055264  
      7.544188  5.861456  7.762595     0.127251   -0.014085    0.055264  
      5.539823  2.036194  2.037196    -0.127251   -0.014085    0.055264  
      3.182851  5.614330  7.762595    -0.127251   -0.014085   -0.055264  
      3.887500  5.580352  0.479053     0.009594   -0.002036   -0.006339  
      4.835174  2.070172  6.204451     0.009594   -0.002036    0.006339  
      8.248836  5.895434  0.479053    -0.009594   -0.002036    0.006339  
      0.473837  1.755090  6.204451    -0.009594   -0.002036   -0.006339  
      2.199211  7.041830  0.443829    -0.017373    0.024769   -0.012827  
      6.523463  0.608693  6.169228    -0.017373    0.024769    0.012827  
      6.560548  4.433955  0.443829     0.017373    0.024769    0.012827  
      2.162126  3.216569  6.169228     0.017373    0.024769   -0.012827  
      4.959438  4.934854  3.060318     0.003777    0.010089   -0.014273  
      3.763236  2.715669  8.785716     0.003777    0.010089    0.014273  
      0.598101  6.540931  3.060318    -0.003777    0.010089    0.014273  
      8.124573  1.109593  8.785716    -0.003777    0.010089   -0.014273  
      4.399996  4.877379  5.220957    -0.007765    0.015921    0.026981  
      4.322678  2.773144 10.946356    -0.007765    0.015921   -0.026981  
      0.038659  6.598406  5.220957     0.007765    0.015921   -0.026981  
      8.684015  1.052118 10.946356     0.007765    0.015921    0.026981  
      2.372443  2.124064  1.739431    -0.035440    0.009088    0.024240  
      6.350230  5.526460  7.464830    -0.035440    0.009088   -0.024240  
      6.733780  1.701198  1.739431     0.035440    0.009088   -0.024240  
      1.988894  5.949326  7.464830     0.035440    0.009088    0.024240  
      2.811679  6.048306  0.951557     0.012811   -0.028708    0.020489  
      5.910995  1.602218  6.676955     0.012811   -0.028708   -0.020489  
      7.173016  5.427480  0.951557    -0.012811   -0.028708   -0.020489  
      1.549658  2.223044  6.676955    -0.012811   -0.028708    0.020489  
      4.707181  4.302981  4.136493     0.005316   -0.030401   -0.017919  
      4.015493  3.347543  9.861892     0.005316   -0.030401    0.017919  
      0.345844  7.172805  4.136493    -0.005316   -0.030401    0.017919  
      8.376830  0.477719  9.861892    -0.005316   -0.030401   -0.017919  
      2.988324  1.397349  1.170667    -0.361980   -0.289887   -0.001880  
      5.734350  6.253175  6.896065    -0.361980   -0.289887    0.001880  
      7.349660  2.427913  1.170667     0.361980   -0.289887    0.001880  
      1.373013  5.222611  6.896065     0.361980   -0.289887   -0.001880  
      2.377273  5.572050  1.853153    -0.014643    0.007812    0.005308  
      6.345400  2.078474  7.578551    -0.014643    0.007812   -0.005308  
      6.738610  5.903736  1.853153     0.014643    0.007812   -0.005308  
      1.984064  1.746788  7.578551     0.014643    0.007812    0.005308  
      4.762692  3.195889  4.114365    -0.000548   -0.008887    0.001911  
      3.959981  4.454636  9.839763    -0.000548   -0.008887   -0.001911  
      0.401355  0.629373  4.114365     0.000548   -0.008887   -0.001911  
      8.321318  7.021150  9.839763     0.000548   -0.008887    0.001911  
      0.716092  4.851590  3.463003     0.011219    0.003870    0.004219  
      8.006581  2.798934  9.188402     0.011219    0.003870   -0.004219  
      5.077429  6.624195  3.463003    -0.011219    0.003870   -0.004219  
      3.645245  1.026328  9.188402    -0.011219    0.003870    0.004219  
      0.741173  3.152472  3.130741     0.011714   -0.006175    0.004683  
      7.981501  4.498052  8.856139     0.011714   -0.006175   -0.004683  
      5.102510  0.672790  3.130741    -0.011714   -0.006175   -0.004683  
      3.620164  6.977734  8.856139    -0.011714   -0.006175    0.004683  
      1.385738  3.727029  4.604545    -0.014193   -0.003199    0.010577  
      7.336936  3.923495 10.329944    -0.014193   -0.003199   -0.010577  
      5.747075  0.098233  4.604545     0.014193   -0.003199   -0.010577  
      2.975599  7.552291 10.329944     0.014193   -0.003199    0.010577  
      7.950181  4.680417  4.997469    -0.009279    0.000918   -0.003591  
      0.772493  2.970107 10.722868    -0.009279    0.000918    0.003591  
      3.588844  6.795369  4.997469     0.009279    0.000918    0.003591  
      5.133830  0.855155 10.722868     0.009279    0.000918   -0.003591  
      8.132399  3.031491  5.173692    -0.009887   -0.002719   -0.001782  
      0.590274  4.619033 10.899090    -0.009887   -0.002719    0.001782  
      3.771062  0.793771  5.173692     0.009887   -0.002719    0.001782  
      4.951611  6.856753 10.899090     0.009887   -0.002719   -0.001782  
      0.630904  3.881737  3.882366    -0.001142    0.003188   -0.011105  
      8.091770  3.768787  9.607764    -0.001142    0.003188    0.011105  
      4.992241  7.594049  3.882366     0.001142    0.003188    0.011105  
      3.730432  0.056475  9.607764     0.001142    0.003188   -0.011105  
      8.045811  3.792551  4.477018     0.005100   -0.001606    0.008161  
      0.676863  3.857973 10.202416     0.005100   -0.001606   -0.008161  
      3.684474  0.032711  4.477018    -0.005100   -0.001606   -0.008161  
      5.038200  7.617813 10.202416    -0.005100   -0.001606    0.008161  
      4.723729  3.820327  1.265207    -0.001427    0.004579    0.000441  
      3.998945  3.830197  6.990605    -0.001427    0.004579   -0.000441  
      0.362392  0.004935  1.265207     0.001427    0.004579   -0.000441  
      8.360281  7.645589  6.990605     0.001427    0.004579    0.000441  

  79 f  =   40.011778 THz   251.401415 2PiTHz 1334.649210 cm-1   165.475472 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.015620    0.056238    0.029534  
      5.851736  4.410083  7.778322    -0.015620    0.056238   -0.029534  
      7.232275  0.584821  2.052923    -0.015620   -0.056238    0.029534  
      1.490399  7.065702  7.778322    -0.015620   -0.056238   -0.029534  
      1.178486  1.789068  2.037196     0.158175   -0.003613   -0.064022  
      7.544188  5.861456  7.762595     0.158175   -0.003613    0.064022  
      5.539823  2.036194  2.037196     0.158175    0.003613   -0.064022  
      3.182851  5.614330  7.762595     0.158175    0.003613    0.064022  
      3.887500  5.580352  0.479053     0.007521    0.002288   -0.010450  
      4.835174  2.070172  6.204451     0.007521    0.002288    0.010450  
      8.248836  5.895434  0.479053     0.007521   -0.002288   -0.010450  
      0.473837  1.755090  6.204451     0.007521   -0.002288    0.010450  
      2.199211  7.041830  0.443829    -0.003261   -0.007047    0.009672  
      6.523463  0.608693  6.169228    -0.003261   -0.007047   -0.009672  
      6.560548  4.433955  0.443829    -0.003261    0.007047    0.009672  
      2.162126  3.216569  6.169228    -0.003261    0.007047   -0.009672  
      4.959438  4.934854  3.060318    -0.001686   -0.009327    0.007800  
      3.763236  2.715669  8.785716    -0.001686   -0.009327   -0.007800  
      0.598101  6.540931  3.060318    -0.001686    0.009327    0.007800  
      8.124573  1.109593  8.785716    -0.001686    0.009327   -0.007800  
      4.399996  4.877379  5.220957    -0.003178    0.007961    0.009893  
      4.322678  2.773144 10.946356    -0.003178    0.007961   -0.009893  
      0.038659  6.598406  5.220957    -0.003178   -0.007961    0.009893  
      8.684015  1.052118 10.946356    -0.003178   -0.007961   -0.009893  
      2.372443  2.124064  1.739431    -0.072313    0.013513    0.037912  
      6.350230  5.526460  7.464830    -0.072313    0.013513   -0.037912  
      6.733780  1.701198  1.739431    -0.072313   -0.013513    0.037912  
      1.988894  5.949326  7.464830    -0.072313   -0.013513   -0.037912  
      2.811679  6.048306  0.951557     0.014640   -0.010654    0.000902  
      5.910995  1.602218  6.676955     0.014640   -0.010654   -0.000902  
      7.173016  5.427480  0.951557     0.014640    0.010654    0.000902  
      1.549658  2.223044  6.676955     0.014640    0.010654   -0.000902  
      4.707181  4.302981  4.136493     0.000913    0.001049   -0.009085  
      4.015493  3.347543  9.861892     0.000913    0.001049    0.009085  
      0.345844  7.172805  4.136493     0.000913   -0.001049   -0.009085  
      8.376830  0.477719  9.861892     0.000913   -0.001049    0.009085  
      2.988324  1.397349  1.170667    -0.352331   -0.273581    0.004930  
      5.734350  6.253175  6.896065    -0.352331   -0.273581   -0.004930  
      7.349660  2.427913  1.170667    -0.352331    0.273581    0.004930  
      1.373013  5.222611  6.896065    -0.352331    0.273581   -0.004930  
      2.377273  5.572050  1.853153    -0.067701    0.058013   -0.002287  
      6.345400  2.078474  7.578551    -0.067701    0.058013    0.002287  
      6.738610  5.903736  1.853153    -0.067701   -0.058013   -0.002287  
      1.984064  1.746788  7.578551    -0.067701   -0.058013    0.002287  
      4.762692  3.195889  4.114365     0.011581    0.001861   -0.035060  
      3.959981  4.454636  9.839763     0.011581    0.001861    0.035060  
      0.401355  0.629373  4.114365     0.011581   -0.001861   -0.035060  
      8.321318  7.021150  9.839763     0.011581   -0.001861    0.035060  
      0.716092  4.851590  3.463003    -0.009739   -0.001069    0.000875  
      8.006581  2.798934  9.188402    -0.009739   -0.001069   -0.000875  
      5.077429  6.624195  3.463003    -0.009739    0.001069    0.000875  
      3.645245  1.026328  9.188402    -0.009739    0.001069   -0.000875  
      0.741173  3.152472  3.130741    -0.000313    0.005143   -0.006248  
      7.981501  4.498052  8.856139    -0.000313    0.005143    0.006248  
      5.102510  0.672790  3.130741    -0.000313   -0.005143   -0.006248  
      3.620164  6.977734  8.856139    -0.000313   -0.005143    0.006248  
      1.385738  3.727029  4.604545     0.002466    0.005290    0.000988  
      7.336936  3.923495 10.329944     0.002466    0.005290   -0.000988  
      5.747075  0.098233  4.604545     0.002466   -0.005290    0.000988  
      2.975599  7.552291 10.329944     0.002466   -0.005290   -0.000988  
      7.950181  4.680417  4.997469     0.005406    0.000896    0.000295  
      0.772493  2.970107 10.722868     0.005406    0.000896   -0.000295  
      3.588844  6.795369  4.997469     0.005406   -0.000896    0.000295  
      5.133830  0.855155 10.722868     0.005406   -0.000896   -0.000295  
      8.132399  3.031491  5.173692     0.006341    0.001062    0.000852  
      0.590274  4.619033 10.899090     0.006341    0.001062   -0.000852  
      3.771062  0.793771  5.173692     0.006341   -0.001062    0.000852  
      4.951611  6.856753 10.899090     0.006341   -0.001062   -0.000852  
      0.630904  3.881737  3.882366     0.001144   -0.002310    0.004481  
      8.091770  3.768787  9.607764     0.001144   -0.002310   -0.004481  
      4.992241  7.594049  3.882366     0.001144    0.002310    0.004481  
      3.730432  0.056475  9.607764     0.001144    0.002310   -0.004481  
      8.045811  3.792551  4.477018    -0.001666    0.002242   -0.003670  
      0.676863  3.857973 10.202416    -0.001666    0.002242    0.003670  
      3.684474  0.032711  4.477018    -0.001666   -0.002242   -0.003670  
      5.038200  7.617813 10.202416    -0.001666   -0.002242    0.003670  
      4.723729  3.820327  1.265207     0.005031    0.002969    0.000467  
      3.998945  3.830197  6.990605     0.005031    0.002969   -0.000467  
      0.362392  0.004935  1.265207     0.005031   -0.002969    0.000467  
      8.360281  7.645589  6.990605     0.005031   -0.002969   -0.000467  

  80 f  =   39.990327 THz   251.266635 2PiTHz 1333.933683 cm-1   165.386758 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.012731   -0.063584   -0.031812  
      5.851736  4.410083  7.778322    -0.012731    0.063584   -0.031812  
      7.232275  0.584821  2.052923     0.012731    0.063584   -0.031812  
      1.490399  7.065702  7.778322    -0.012731   -0.063584   -0.031812  
      1.178486  1.789068  2.037196    -0.152656    0.005394    0.063157  
      7.544188  5.861456  7.762595     0.152656   -0.005394    0.063157  
      5.539823  2.036194  2.037196    -0.152656   -0.005394    0.063157  
      3.182851  5.614330  7.762595     0.152656    0.005394    0.063157  
      3.887500  5.580352  0.479053    -0.021540    0.003831    0.015519  
      4.835174  2.070172  6.204451     0.021540   -0.003831    0.015519  
      8.248836  5.895434  0.479053    -0.021540   -0.003831    0.015519  
      0.473837  1.755090  6.204451     0.021540    0.003831    0.015519  
      2.199211  7.041830  0.443829     0.015251   -0.013978    0.002861  
      6.523463  0.608693  6.169228    -0.015251    0.013978    0.002861  
      6.560548  4.433955  0.443829     0.015251    0.013978    0.002861  
      2.162126  3.216569  6.169228    -0.015251   -0.013978    0.002861  
      4.959438  4.934854  3.060318    -0.002523   -0.010825    0.015938  
      3.763236  2.715669  8.785716     0.002523    0.010825    0.015938  
      0.598101  6.540931  3.060318    -0.002523    0.010825    0.015938  
      8.124573  1.109593  8.785716     0.002523   -0.010825    0.015938  
      4.399996  4.877379  5.220957     0.000824   -0.005289   -0.004620  
      4.322678  2.773144 10.946356    -0.000824    0.005289   -0.004620  
      0.038659  6.598406  5.220957     0.000824    0.005289   -0.004620  
      8.684015  1.052118 10.946356    -0.000824   -0.005289   -0.004620  
      2.372443  2.124064  1.739431     0.069073   -0.008370   -0.034909  
      6.350230  5.526460  7.464830    -0.069073    0.008370   -0.034909  
      6.733780  1.701198  1.739431     0.069073    0.008370   -0.034909  
      1.988894  5.949326  7.464830    -0.069073   -0.008370   -0.034909  
      2.811679  6.048306  0.951557    -0.009215    0.025105   -0.020468  
      5.910995  1.602218  6.676955     0.009215   -0.025105   -0.020468  
      7.173016  5.427480  0.951557    -0.009215   -0.025105   -0.020468  
      1.549658  2.223044  6.676955     0.009215    0.025105   -0.020468  
      4.707181  4.302981  4.136493     0.003230    0.016631   -0.015815  
      4.015493  3.347543  9.861892    -0.003230   -0.016631   -0.015815  
      0.345844  7.172805  4.136493     0.003230   -0.016631   -0.015815  
      8.376830  0.477719  9.861892    -0.003230    0.016631   -0.015815  
      2.988324  1.397349  1.170667     0.353543    0.276352   -0.003395  
      5.734350  6.253175  6.896065    -0.353543   -0.276352   -0.003395  
      7.349660  2.427913  1.170667     0.353543   -0.276352   -0.003395  
      1.373013  5.222611  6.896065    -0.353543    0.276352   -0.003395  
      2.377273  5.572050  1.853153     0.059186   -0.045437   -0.003720  
      6.345400  2.078474  7.578551    -0.059186    0.045437   -0.003720  
      6.738610  5.903736  1.853153     0.059186    0.045437   -0.003720  
      1.984064  1.746788  7.578551    -0.059186   -0.045437   -0.003720  
      4.762692  3.195889  4.114365    -0.001760    0.004674    0.004534  
      3.959981  4.454636  9.839763     0.001760   -0.004674    0.004534  
      0.401355  0.629373  4.114365    -0.001760   -0.004674    0.004534  
      8.321318  7.021150  9.839763     0.001760    0.004674    0.004534  
      0.716092  4.851590  3.463003    -0.012360   -0.003254   -0.004748  
      8.006581  2.798934  9.188402     0.012360    0.003254   -0.004748  
      5.077429  6.624195  3.463003    -0.012360    0.003254   -0.004748  
      3.645245  1.026328  9.188402     0.012360   -0.003254   -0.004748  
      0.741173  3.152472  3.130741    -0.010655    0.006253   -0.003392  
      7.981501  4.498052  8.856139     0.010655   -0.006253   -0.003392  
      5.102510  0.672790  3.130741    -0.010655   -0.006253   -0.003392  
      3.620164  6.977734  8.856139     0.010655    0.006253   -0.003392  
      1.385738  3.727029  4.604545     0.015557   -0.001626   -0.013111  
      7.336936  3.923495 10.329944    -0.015557    0.001626   -0.013111  
      5.747075  0.098233  4.604545     0.015557    0.001626   -0.013111  
      2.975599  7.552291 10.329944    -0.015557   -0.001626   -0.013111  
      7.950181  4.680417  4.997469     0.009857    0.000041    0.001947  
      0.772493  2.970107 10.722868    -0.009857   -0.000041    0.001947  
      3.588844  6.795369  4.997469     0.009857   -0.000041    0.001947  
      5.133830  0.855155 10.722868    -0.009857    0.000041    0.001947  
      8.132399  3.031491  5.173692     0.005326    0.003142    0.002916  
      0.590274  4.619033 10.899090    -0.005326   -0.003142    0.002916  
      3.771062  0.793771  5.173692     0.005326   -0.003142    0.002916  
      4.951611  6.856753 10.899090    -0.005326    0.003142    0.002916  
      0.630904  3.881737  3.882366     0.001249   -0.001763    0.010815  
      8.091770  3.768787  9.607764    -0.001249    0.001763    0.010815  
      4.992241  7.594049  3.882366     0.001249    0.001763    0.010815  
      3.730432  0.056475  9.607764    -0.001249   -0.001763    0.010815  
      8.045811  3.792551  4.477018    -0.004812    0.000297   -0.008162  
      0.676863  3.857973 10.202416     0.004812   -0.000297   -0.008162  
      3.684474  0.032711  4.477018    -0.004812   -0.000297   -0.008162  
      5.038200  7.617813 10.202416     0.004812    0.000297   -0.008162  
      4.723729  3.820327  1.265207    -0.003696   -0.002136    0.001285  
      3.998945  3.830197  6.990605     0.003696    0.002136    0.001285  
      0.362392  0.004935  1.265207    -0.003696    0.002136    0.001285  
      8.360281  7.645589  6.990605     0.003696   -0.002136    0.001285  

  81 f  =   39.655363 THz   249.161993 2PiTHz 1322.760479 cm-1   164.001457 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.000438   -0.010444   -0.004026  
      5.851736  4.410083  7.778322    -0.000438    0.010444   -0.004026  
      7.232275  0.584821  2.052923    -0.000438   -0.010444    0.004026  
      1.490399  7.065702  7.778322     0.000438    0.010444    0.004026  
      1.178486  1.789068  2.037196    -0.039907   -0.002502    0.014281  
      7.544188  5.861456  7.762595     0.039907    0.002502    0.014281  
      5.539823  2.036194  2.037196     0.039907   -0.002502   -0.014281  
      3.182851  5.614330  7.762595    -0.039907    0.002502   -0.014281  
      3.887500  5.580352  0.479053     0.056210    0.005559   -0.059840  
      4.835174  2.070172  6.204451    -0.056210   -0.005559   -0.059840  
      8.248836  5.895434  0.479053    -0.056210    0.005559    0.059840  
      0.473837  1.755090  6.204451     0.056210   -0.005559    0.059840  
      2.199211  7.041830  0.443829     0.023192   -0.103765    0.087387  
      6.523463  0.608693  6.169228    -0.023192    0.103765    0.087387  
      6.560548  4.433955  0.443829    -0.023192   -0.103765   -0.087387  
      2.162126  3.216569  6.169228     0.023192    0.103765   -0.087387  
      4.959438  4.934854  3.060318    -0.008443   -0.019899    0.030398  
      3.763236  2.715669  8.785716     0.008443    0.019899    0.030398  
      0.598101  6.540931  3.060318     0.008443   -0.019899   -0.030398  
      8.124573  1.109593  8.785716    -0.008443    0.019899   -0.030398  
      4.399996  4.877379  5.220957     0.002789   -0.010365   -0.011967  
      4.322678  2.773144 10.946356    -0.002789    0.010365   -0.011967  
      0.038659  6.598406  5.220957    -0.002789   -0.010365    0.011967  
      8.684015  1.052118 10.946356     0.002789    0.010365    0.011967  
      2.372443  2.124064  1.739431     0.030476    0.007521   -0.010740  
      6.350230  5.526460  7.464830    -0.030476   -0.007521   -0.010740  
      6.733780  1.701198  1.739431    -0.030476    0.007521    0.010740  
      1.988894  5.949326  7.464830     0.030476   -0.007521    0.010740  
      2.811679  6.048306  0.951557     0.008977    0.028978   -0.025863  
      5.910995  1.602218  6.676955    -0.008977   -0.028978   -0.025863  
      7.173016  5.427480  0.951557    -0.008977    0.028978    0.025863  
      1.549658  2.223044  6.676955     0.008977   -0.028978    0.025863  
      4.707181  4.302981  4.136493     0.006475    0.030652   -0.022760  
      4.015493  3.347543  9.861892    -0.006475   -0.030652   -0.022760  
      0.345844  7.172805  4.136493    -0.006475    0.030652    0.022760  
      8.376830  0.477719  9.861892     0.006475   -0.030652    0.022760  
      2.988324  1.397349  1.170667     0.054615    0.037581    0.000804  
      5.734350  6.253175  6.896065    -0.054615   -0.037581    0.000804  
      7.349660  2.427913  1.170667    -0.054615    0.037581   -0.000804  
      1.373013  5.222611  6.896065     0.054615   -0.037581   -0.000804  
      2.377273  5.572050  1.853153    -0.348754    0.299280   -0.021717  
      6.345400  2.078474  7.578551     0.348754   -0.299280   -0.021717  
      6.738610  5.903736  1.853153     0.348754    0.299280    0.021717  
      1.984064  1.746788  7.578551    -0.348754   -0.299280    0.021717  
      4.762692  3.195889  4.114365    -0.001140    0.008927   -0.000239  
      3.959981  4.454636  9.839763     0.001140   -0.008927   -0.000239  
      0.401355  0.629373  4.114365     0.001140    0.008927    0.000239  
      8.321318  7.021150  9.839763    -0.001140   -0.008927    0.000239  
      0.716092  4.851590  3.463003     0.000450   -0.002034    0.004449  
      8.006581  2.798934  9.188402    -0.000450    0.002034    0.004449  
      5.077429  6.624195  3.463003    -0.000450   -0.002034   -0.004449  
      3.645245  1.026328  9.188402     0.000450    0.002034   -0.004449  
      0.741173  3.152472  3.130741     0.009865    0.001983   -0.003112  
      7.981501  4.498052  8.856139    -0.009865   -0.001983   -0.003112  
      5.102510  0.672790  3.130741    -0.009865    0.001983    0.003112  
      3.620164  6.977734  8.856139     0.009865   -0.001983    0.003112  
      1.385738  3.727029  4.604545     0.002914    0.006190   -0.004447  
      7.336936  3.923495 10.329944    -0.002914   -0.006190   -0.004447  
      5.747075  0.098233  4.604545    -0.002914    0.006190    0.004447  
      2.975599  7.552291 10.329944     0.002914   -0.006190    0.004447  
      7.950181  4.680417  4.997469    -0.006590   -0.002172    0.003725  
      0.772493  2.970107 10.722868     0.006590    0.002172    0.003725  
      3.588844  6.795369  4.997469     0.006590   -0.002172   -0.003725  
      5.133830  0.855155 10.722868    -0.006590    0.002172   -0.003725  
      8.132399  3.031491  5.173692     0.006222    0.002402    0.000686  
      0.590274  4.619033 10.899090    -0.006222   -0.002402    0.000686  
      3.771062  0.793771  5.173692    -0.006222    0.002402   -0.000686  
      4.951611  6.856753 10.899090     0.006222   -0.002402   -0.000686  
      0.630904  3.881737  3.882366    -0.001910   -0.003748    0.001564  
      8.091770  3.768787  9.607764     0.001910    0.003748    0.001564  
      4.992241  7.594049  3.882366     0.001910   -0.003748   -0.001564  
      3.730432  0.056475  9.607764    -0.001910    0.003748   -0.001564  
      8.045811  3.792551  4.477018    -0.001241    0.005353   -0.001149  
      0.676863  3.857973 10.202416     0.001241   -0.005353   -0.001149  
      3.684474  0.032711  4.477018     0.001241    0.005353    0.001149  
      5.038200  7.617813 10.202416    -0.001241   -0.005353    0.001149  
      4.723729  3.820327  1.265207     0.001269   -0.003357    0.000200  
      3.998945  3.830197  6.990605    -0.001269    0.003357    0.000200  
      0.362392  0.004935  1.265207    -0.001269   -0.003357   -0.000200  
      8.360281  7.645589  6.990605     0.001269    0.003357   -0.000200  

  82 f  =   39.641915 THz   249.077498 2PiTHz 1322.311910 cm-1   163.945841 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.002872    0.004486   -0.000127  
      5.851736  4.410083  7.778322     0.002872    0.004486    0.000127  
      7.232275  0.584821  2.052923    -0.002872    0.004486    0.000127  
      1.490399  7.065702  7.778322    -0.002872    0.004486   -0.000127  
      1.178486  1.789068  2.037196     0.012625    0.002281   -0.003481  
      7.544188  5.861456  7.762595     0.012625    0.002281    0.003481  
      5.539823  2.036194  2.037196    -0.012625    0.002281    0.003481  
      3.182851  5.614330  7.762595    -0.012625    0.002281   -0.003481  
      3.887500  5.580352  0.479053    -0.059942   -0.004459    0.061178  
      4.835174  2.070172  6.204451    -0.059942   -0.004459   -0.061178  
      8.248836  5.895434  0.479053     0.059942   -0.004459   -0.061178  
      0.473837  1.755090  6.204451     0.059942   -0.004459    0.061178  
      2.199211  7.041830  0.443829    -0.022819    0.103442   -0.086770  
      6.523463  0.608693  6.169228    -0.022819    0.103442    0.086770  
      6.560548  4.433955  0.443829     0.022819    0.103442    0.086770  
      2.162126  3.216569  6.169228     0.022819    0.103442   -0.086770  
      4.959438  4.934854  3.060318     0.006231    0.003849   -0.018897  
      3.763236  2.715669  8.785716     0.006231    0.003849    0.018897  
      0.598101  6.540931  3.060318    -0.006231    0.003849    0.018897  
      8.124573  1.109593  8.785716    -0.006231    0.003849   -0.018897  
      4.399996  4.877379  5.220957    -0.004887    0.015608    0.014750  
      4.322678  2.773144 10.946356    -0.004887    0.015608   -0.014750  
      0.038659  6.598406  5.220957     0.004887    0.015608   -0.014750  
      8.684015  1.052118 10.946356     0.004887    0.015608    0.014750  
      2.372443  2.124064  1.739431    -0.019443   -0.011205    0.003319  
      6.350230  5.526460  7.464830    -0.019443   -0.011205   -0.003319  
      6.733780  1.701198  1.739431     0.019443   -0.011205   -0.003319  
      1.988894  5.949326  7.464830     0.019443   -0.011205    0.003319  
      2.811679  6.048306  0.951557    -0.005839   -0.029795    0.023787  
      5.910995  1.602218  6.676955    -0.005839   -0.029795   -0.023787  
      7.173016  5.427480  0.951557     0.005839   -0.029795   -0.023787  
      1.549658  2.223044  6.676955     0.005839   -0.029795    0.023787  
      4.707181  4.302981  4.136493    -0.007762   -0.023723    0.026082  
      4.015493  3.347543  9.861892    -0.007762   -0.023723   -0.026082  
      0.345844  7.172805  4.136493     0.007762   -0.023723   -0.026082  
      8.376830  0.477719  9.861892     0.007762   -0.023723    0.026082  
      2.988324  1.397349  1.170667     0.000732    0.003902   -0.000459  
      5.734350  6.253175  6.896065     0.000732    0.003902    0.000459  
      7.349660  2.427913  1.170667    -0.000732    0.003902    0.000459  
      1.373013  5.222611  6.896065    -0.000732    0.003902   -0.000459  
      2.377273  5.572050  1.853153     0.351568   -0.301292    0.021031  
      6.345400  2.078474  7.578551     0.351568   -0.301292   -0.021031  
      6.738610  5.903736  1.853153    -0.351568   -0.301292   -0.021031  
      1.984064  1.746788  7.578551    -0.351568   -0.301292    0.021031  
      4.762692  3.195889  4.114365     0.017047   -0.004160   -0.062553  
      3.959981  4.454636  9.839763     0.017047   -0.004160    0.062553  
      0.401355  0.629373  4.114365    -0.017047   -0.004160    0.062553  
      8.321318  7.021150  9.839763    -0.017047   -0.004160   -0.062553  
      0.716092  4.851590  3.463003    -0.000019    0.002608    0.000438  
      8.006581  2.798934  9.188402    -0.000019    0.002608   -0.000438  
      5.077429  6.624195  3.463003     0.000019    0.002608   -0.000438  
      3.645245  1.026328  9.188402     0.000019    0.002608    0.000438  
      0.741173  3.152472  3.130741     0.005335   -0.000933    0.002238  
      7.981501  4.498052  8.856139     0.005335   -0.000933   -0.002238  
      5.102510  0.672790  3.130741    -0.005335   -0.000933   -0.002238  
      3.620164  6.977734  8.856139    -0.005335   -0.000933    0.002238  
      1.385738  3.727029  4.604545    -0.007129   -0.003038    0.004658  
      7.336936  3.923495 10.329944    -0.007129   -0.003038   -0.004658  
      5.747075  0.098233  4.604545     0.007129   -0.003038   -0.004658  
      2.975599  7.552291 10.329944     0.007129   -0.003038    0.004658  
      7.950181  4.680417  4.997469     0.000130    0.004811   -0.007554  
      0.772493  2.970107 10.722868     0.000130    0.004811    0.007554  
      3.588844  6.795369  4.997469    -0.000130    0.004811    0.007554  
      5.133830  0.855155 10.722868    -0.000130    0.004811   -0.007554  
      8.132399  3.031491  5.173692    -0.010351   -0.005004   -0.003103  
      0.590274  4.619033 10.899090    -0.010351   -0.005004    0.003103  
      3.771062  0.793771  5.173692     0.010351   -0.005004    0.003103  
      4.951611  6.856753 10.899090     0.010351   -0.005004   -0.003103  
      0.630904  3.881737  3.882366     0.002277    0.000977   -0.003469  
      8.091770  3.768787  9.607764     0.002277    0.000977    0.003469  
      4.992241  7.594049  3.882366    -0.002277    0.000977    0.003469  
      3.730432  0.056475  9.607764    -0.002277    0.000977   -0.003469  
      8.045811  3.792551  4.477018     0.001659   -0.002192    0.005843  
      0.676863  3.857973 10.202416     0.001659   -0.002192   -0.005843  
      3.684474  0.032711  4.477018    -0.001659   -0.002192   -0.005843  
      5.038200  7.617813 10.202416    -0.001659   -0.002192    0.005843  
      4.723729  3.820327  1.265207    -0.000488    0.004565    0.002337  
      3.998945  3.830197  6.990605    -0.000488    0.004565   -0.002337  
      0.362392  0.004935  1.265207     0.000488    0.004565   -0.002337  
      8.360281  7.645589  6.990605     0.000488    0.004565    0.002337  

  83 f  =   39.601364 THz   248.822710 2PiTHz 1320.959281 cm-1   163.778136 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.000846   -0.013016   -0.005317  
      5.851736  4.410083  7.778322     0.000846   -0.013016    0.005317  
      7.232275  0.584821  2.052923     0.000846    0.013016   -0.005317  
      1.490399  7.065702  7.778322     0.000846    0.013016    0.005317  
      1.178486  1.789068  2.037196    -0.036251   -0.001469    0.013585  
      7.544188  5.861456  7.762595    -0.036251   -0.001469   -0.013585  
      5.539823  2.036194  2.037196    -0.036251    0.001469    0.013585  
      3.182851  5.614330  7.762595    -0.036251    0.001469   -0.013585  
      3.887500  5.580352  0.479053     0.067937    0.000556   -0.065710  
      4.835174  2.070172  6.204451     0.067937    0.000556    0.065710  
      8.248836  5.895434  0.479053     0.067937   -0.000556   -0.065710  
      0.473837  1.755090  6.204451     0.067937   -0.000556    0.065710  
      2.199211  7.041830  0.443829     0.019978   -0.100949    0.085378  
      6.523463  0.608693  6.169228     0.019978   -0.100949   -0.085378  
      6.560548  4.433955  0.443829     0.019978    0.100949    0.085378  
      2.162126  3.216569  6.169228     0.019978    0.100949   -0.085378  
      4.959438  4.934854  3.060318     0.003183    0.019618   -0.019473  
      3.763236  2.715669  8.785716     0.003183    0.019618    0.019473  
      0.598101  6.540931  3.060318     0.003183   -0.019618   -0.019473  
      8.124573  1.109593  8.785716     0.003183   -0.019618    0.019473  
      4.399996  4.877379  5.220957     0.000504   -0.007588   -0.002211  
      4.322678  2.773144 10.946356     0.000504   -0.007588    0.002211  
      0.038659  6.598406  5.220957     0.000504    0.007588   -0.002211  
      8.684015  1.052118 10.946356     0.000504    0.007588    0.002211  
      2.372443  2.124064  1.739431     0.026835    0.007331   -0.008586  
      6.350230  5.526460  7.464830     0.026835    0.007331    0.008586  
      6.733780  1.701198  1.739431     0.026835   -0.007331   -0.008586  
      1.988894  5.949326  7.464830     0.026835   -0.007331    0.008586  
      2.811679  6.048306  0.951557    -0.005647    0.033070   -0.017767  
      5.910995  1.602218  6.676955    -0.005647    0.033070    0.017767  
      7.173016  5.427480  0.951557    -0.005647   -0.033070   -0.017767  
      1.549658  2.223044  6.676955    -0.005647   -0.033070    0.017767  
      4.707181  4.302981  4.136493    -0.002220   -0.012816    0.008630  
      4.015493  3.347543  9.861892    -0.002220   -0.012816   -0.008630  
      0.345844  7.172805  4.136493    -0.002220    0.012816    0.008630  
      8.376830  0.477719  9.861892    -0.002220    0.012816   -0.008630  
      2.988324  1.397349  1.170667     0.055879    0.040537    0.000230  
      5.734350  6.253175  6.896065     0.055879    0.040537   -0.000230  
      7.349660  2.427913  1.170667     0.055879   -0.040537    0.000230  
      1.373013  5.222611  6.896065     0.055879   -0.040537   -0.000230  
      2.377273  5.572050  1.853153    -0.347925    0.296965   -0.018915  
      6.345400  2.078474  7.578551    -0.347925    0.296965    0.018915  
      6.738610  5.903736  1.853153    -0.347925   -0.296965   -0.018915  
      1.984064  1.746788  7.578551    -0.347925   -0.296965    0.018915  
      4.762692  3.195889  4.114365    -0.014451   -0.005716    0.057331  
      3.959981  4.454636  9.839763    -0.014451   -0.005716   -0.057331  
      0.401355  0.629373  4.114365    -0.014451    0.005716    0.057331  
      8.321318  7.021150  9.839763    -0.014451    0.005716   -0.057331  
      0.716092  4.851590  3.463003    -0.001844   -0.002832   -0.001013  
      8.006581  2.798934  9.188402    -0.001844   -0.002832    0.001013  
      5.077429  6.624195  3.463003    -0.001844    0.002832   -0.001013  
      3.645245  1.026328  9.188402    -0.001844    0.002832    0.001013  
      0.741173  3.152472  3.130741    -0.001624   -0.000900    0.000985  
      7.981501  4.498052  8.856139    -0.001624   -0.000900   -0.000985  
      5.102510  0.672790  3.130741    -0.001624    0.000900    0.000985  
      3.620164  6.977734  8.856139    -0.001624    0.000900   -0.000985  
      1.385738  3.727029  4.604545     0.005584   -0.001441   -0.006698  
      7.336936  3.923495 10.329944     0.005584   -0.001441    0.006698  
      5.747075  0.098233  4.604545     0.005584    0.001441   -0.006698  
      2.975599  7.552291 10.329944     0.005584    0.001441    0.006698  
      7.950181  4.680417  4.997469    -0.002681   -0.000226    0.000440  
      0.772493  2.970107 10.722868    -0.002681   -0.000226   -0.000440  
      3.588844  6.795369  4.997469    -0.002681    0.000226    0.000440  
      5.133830  0.855155 10.722868    -0.002681    0.000226   -0.000440  
      8.132399  3.031491  5.173692     0.007730    0.000324   -0.000843  
      0.590274  4.619033 10.899090     0.007730    0.000324    0.000843  
      3.771062  0.793771  5.173692     0.007730   -0.000324   -0.000843  
      4.951611  6.856753 10.899090     0.007730   -0.000324    0.000843  
      0.630904  3.881737  3.882366     0.000926    0.001150    0.005425  
      8.091770  3.768787  9.607764     0.000926    0.001150   -0.005425  
      4.992241  7.594049  3.882366     0.000926   -0.001150    0.005425  
      3.730432  0.056475  9.607764     0.000926   -0.001150   -0.005425  
      8.045811  3.792551  4.477018    -0.002585    0.002589   -0.002903  
      0.676863  3.857973 10.202416    -0.002585    0.002589    0.002903  
      3.684474  0.032711  4.477018    -0.002585   -0.002589   -0.002903  
      5.038200  7.617813 10.202416    -0.002585   -0.002589    0.002903  
      4.723729  3.820327  1.265207     0.003167    0.000761    0.000171  
      3.998945  3.830197  6.990605     0.003167    0.000761   -0.000171  
      0.362392  0.004935  1.265207     0.003167   -0.000761    0.000171  
      8.360281  7.645589  6.990605     0.003167   -0.000761   -0.000171  

  84 f  =   39.579360 THz   248.684453 2PiTHz 1320.225297 cm-1   163.687134 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.001413    0.015942    0.005634  
      5.851736  4.410083  7.778322    -0.001413   -0.015942    0.005634  
      7.232275  0.584821  2.052923     0.001413   -0.015942    0.005634  
      1.490399  7.065702  7.778322    -0.001413    0.015942    0.005634  
      1.178486  1.789068  2.037196     0.027556    0.000401   -0.010932  
      7.544188  5.861456  7.762595    -0.027556   -0.000401   -0.010932  
      5.539823  2.036194  2.037196     0.027556   -0.000401   -0.010932  
      3.182851  5.614330  7.762595    -0.027556    0.000401   -0.010932  
      3.887500  5.580352  0.479053    -0.070551    0.000506    0.066682  
      4.835174  2.070172  6.204451     0.070551   -0.000506    0.066682  
      8.248836  5.895434  0.479053    -0.070551   -0.000506    0.066682  
      0.473837  1.755090  6.204451     0.070551    0.000506    0.066682  
      2.199211  7.041830  0.443829    -0.022071    0.104108   -0.087273  
      6.523463  0.608693  6.169228     0.022071   -0.104108   -0.087273  
      6.560548  4.433955  0.443829    -0.022071   -0.104108   -0.087273  
      2.162126  3.216569  6.169228     0.022071    0.104108   -0.087273  
      4.959438  4.934854  3.060318    -0.001546   -0.011150    0.013309  
      3.763236  2.715669  8.785716     0.001546    0.011150    0.013309  
      0.598101  6.540931  3.060318    -0.001546    0.011150    0.013309  
      8.124573  1.109593  8.785716     0.001546   -0.011150    0.013309  
      4.399996  4.877379  5.220957    -0.001007    0.002267    0.000023  
      4.322678  2.773144 10.946356     0.001007   -0.002267    0.000023  
      0.038659  6.598406  5.220957    -0.001007   -0.002267    0.000023  
      8.684015  1.052118 10.946356     0.001007    0.002267    0.000023  
      2.372443  2.124064  1.739431    -0.022136   -0.011090    0.005093  
      6.350230  5.526460  7.464830     0.022136    0.011090    0.005093  
      6.733780  1.701198  1.739431    -0.022136    0.011090    0.005093  
      1.988894  5.949326  7.464830     0.022136   -0.011090    0.005093  
      2.811679  6.048306  0.951557     0.009479   -0.037351    0.018328  
      5.910995  1.602218  6.676955    -0.009479    0.037351    0.018328  
      7.173016  5.427480  0.951557     0.009479    0.037351    0.018328  
      1.549658  2.223044  6.676955    -0.009479   -0.037351    0.018328  
      4.707181  4.302981  4.136493     0.001961    0.009703   -0.009261  
      4.015493  3.347543  9.861892    -0.001961   -0.009703   -0.009261  
      0.345844  7.172805  4.136493     0.001961   -0.009703   -0.009261  
      8.376830  0.477719  9.861892    -0.001961    0.009703   -0.009261  
      2.988324  1.397349  1.170667    -0.046752   -0.034871   -0.001186  
      5.734350  6.253175  6.896065     0.046752    0.034871   -0.001186  
      7.349660  2.427913  1.170667    -0.046752    0.034871   -0.001186  
      1.373013  5.222611  6.896065     0.046752   -0.034871   -0.001186  
      2.377273  5.572050  1.853153     0.350906   -0.299450    0.019302  
      6.345400  2.078474  7.578551    -0.350906    0.299450    0.019302  
      6.738610  5.903736  1.853153     0.350906    0.299450    0.019302  
      1.984064  1.746788  7.578551    -0.350906   -0.299450    0.019302  
      4.762692  3.195889  4.114365     0.006495    0.003253   -0.025020  
      3.959981  4.454636  9.839763    -0.006495   -0.003253   -0.025020  
      0.401355  0.629373  4.114365     0.006495   -0.003253   -0.025020  
      8.321318  7.021150  9.839763    -0.006495    0.003253   -0.025020  
      0.716092  4.851590  3.463003    -0.001861    0.001673   -0.000802  
      8.006581  2.798934  9.188402     0.001861   -0.001673   -0.000802  
      5.077429  6.624195  3.463003    -0.001861   -0.001673   -0.000802  
      3.645245  1.026328  9.188402     0.001861    0.001673   -0.000802  
      0.741173  3.152472  3.130741     0.003946    0.001418    0.000719  
      7.981501  4.498052  8.856139    -0.003946   -0.001418    0.000719  
      5.102510  0.672790  3.130741     0.003946   -0.001418    0.000719  
      3.620164  6.977734  8.856139    -0.003946    0.001418    0.000719  
      1.385738  3.727029  4.604545    -0.003237   -0.000072    0.002373  
      7.336936  3.923495 10.329944     0.003237    0.000072    0.002373  
      5.747075  0.098233  4.604545    -0.003237    0.000072    0.002373  
      2.975599  7.552291 10.329944     0.003237   -0.000072    0.002373  
      7.950181  4.680417  4.997469     0.007172    0.004738   -0.006971  
      0.772493  2.970107 10.722868    -0.007172   -0.004738   -0.006971  
      3.588844  6.795369  4.997469     0.007172   -0.004738   -0.006971  
      5.133830  0.855155 10.722868    -0.007172    0.004738   -0.006971  
      8.132399  3.031491  5.173692    -0.008063   -0.002214   -0.000032  
      0.590274  4.619033 10.899090     0.008063    0.002214   -0.000032  
      3.771062  0.793771  5.173692    -0.008063    0.002214   -0.000032  
      4.951611  6.856753 10.899090     0.008063   -0.002214   -0.000032  
      0.630904  3.881737  3.882366     0.000637    0.000257   -0.000424  
      8.091770  3.768787  9.607764    -0.000637   -0.000257   -0.000424  
      4.992241  7.594049  3.882366     0.000637   -0.000257   -0.000424  
      3.730432  0.056475  9.607764    -0.000637    0.000257   -0.000424  
      8.045811  3.792551  4.477018     0.000044   -0.002447    0.002362  
      0.676863  3.857973 10.202416    -0.000044    0.002447    0.002362  
      3.684474  0.032711  4.477018     0.000044    0.002447    0.002362  
      5.038200  7.617813 10.202416    -0.000044   -0.002447    0.002362  
      4.723729  3.820327  1.265207    -0.002611   -0.000588    0.000813  
      3.998945  3.830197  6.990605     0.002611    0.000588    0.000813  
      0.362392  0.004935  1.265207    -0.002611    0.000588    0.000813  
      8.360281  7.645589  6.990605     0.002611   -0.000588    0.000813  

  85 f  =   39.235108 THz   246.521454 2PiTHz 1308.742292 cm-1   162.263422 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.003150   -0.015596   -0.004945  
      5.851736  4.410083  7.778322    -0.003150   -0.015596    0.004945  
      7.232275  0.584821  2.052923    -0.003150    0.015596   -0.004945  
      1.490399  7.065702  7.778322    -0.003150    0.015596    0.004945  
      1.178486  1.789068  2.037196    -0.014449    0.002406    0.006682  
      7.544188  5.861456  7.762595    -0.014449    0.002406   -0.006682  
      5.539823  2.036194  2.037196    -0.014449   -0.002406    0.006682  
      3.182851  5.614330  7.762595    -0.014449   -0.002406   -0.006682  
      3.887500  5.580352  0.479053     0.005761    0.001345   -0.006567  
      4.835174  2.070172  6.204451     0.005761    0.001345    0.006567  
      8.248836  5.895434  0.479053     0.005761   -0.001345   -0.006567  
      0.473837  1.755090  6.204451     0.005761   -0.001345    0.006567  
      2.199211  7.041830  0.443829     0.011497   -0.025477    0.016388  
      6.523463  0.608693  6.169228     0.011497   -0.025477   -0.016388  
      6.560548  4.433955  0.443829     0.011497    0.025477    0.016388  
      2.162126  3.216569  6.169228     0.011497    0.025477   -0.016388  
      4.959438  4.934854  3.060318    -0.015489   -0.110374    0.080033  
      3.763236  2.715669  8.785716    -0.015489   -0.110374   -0.080033  
      0.598101  6.540931  3.060318    -0.015489    0.110374    0.080033  
      8.124573  1.109593  8.785716    -0.015489    0.110374   -0.080033  
      4.399996  4.877379  5.220957    -0.012932    0.072765    0.038364  
      4.322678  2.773144 10.946356    -0.012932    0.072765   -0.038364  
      0.038659  6.598406  5.220957    -0.012932   -0.072765    0.038364  
      8.684015  1.052118 10.946356    -0.012932   -0.072765   -0.038364  
      2.372443  2.124064  1.739431     0.012630    0.009391   -0.002630  
      6.350230  5.526460  7.464830     0.012630    0.009391    0.002630  
      6.733780  1.701198  1.739431     0.012630   -0.009391   -0.002630  
      1.988894  5.949326  7.464830     0.012630   -0.009391    0.002630  
      2.811679  6.048306  0.951557    -0.010881    0.021387   -0.011731  
      5.910995  1.602218  6.676955    -0.010881    0.021387    0.011731  
      7.173016  5.427480  0.951557    -0.010881   -0.021387   -0.011731  
      1.549658  2.223044  6.676955    -0.010881   -0.021387    0.011731  
      4.707181  4.302981  4.136493    -0.002649    0.034499   -0.005147  
      4.015493  3.347543  9.861892    -0.002649    0.034499    0.005147  
      0.345844  7.172805  4.136493    -0.002649   -0.034499   -0.005147  
      8.376830  0.477719  9.861892    -0.002649   -0.034499    0.005147  
      2.988324  1.397349  1.170667     0.035534    0.027671    0.001338  
      5.734350  6.253175  6.896065     0.035534    0.027671   -0.001338  
      7.349660  2.427913  1.170667     0.035534   -0.027671    0.001338  
      1.373013  5.222611  6.896065     0.035534   -0.027671   -0.001338  
      2.377273  5.572050  1.853153    -0.035138    0.030800   -0.005263  
      6.345400  2.078474  7.578551    -0.035138    0.030800    0.005263  
      6.738610  5.903736  1.853153    -0.035138   -0.030800   -0.005263  
      1.984064  1.746788  7.578551    -0.035138   -0.030800    0.005263  
      4.762692  3.195889  4.114365     0.119249    0.025562   -0.445313  
      3.959981  4.454636  9.839763     0.119249    0.025562    0.445313  
      0.401355  0.629373  4.114365     0.119249   -0.025562   -0.445313  
      8.321318  7.021150  9.839763     0.119249   -0.025562    0.445313  
      0.716092  4.851590  3.463003    -0.022239   -0.003444   -0.009969  
      8.006581  2.798934  9.188402    -0.022239   -0.003444    0.009969  
      5.077429  6.624195  3.463003    -0.022239    0.003444   -0.009969  
      3.645245  1.026328  9.188402    -0.022239    0.003444    0.009969  
      0.741173  3.152472  3.130741    -0.019294    0.007453   -0.003219  
      7.981501  4.498052  8.856139    -0.019294    0.007453    0.003219  
      5.102510  0.672790  3.130741    -0.019294   -0.007453   -0.003219  
      3.620164  6.977734  8.856139    -0.019294   -0.007453    0.003219  
      1.385738  3.727029  4.604545     0.018641   -0.001635   -0.011822  
      7.336936  3.923495 10.329944     0.018641   -0.001635    0.011822  
      5.747075  0.098233  4.604545     0.018641    0.001635   -0.011822  
      2.975599  7.552291 10.329944     0.018641    0.001635    0.011822  
      7.950181  4.680417  4.997469     0.022068   -0.000112    0.003047  
      0.772493  2.970107 10.722868     0.022068   -0.000112   -0.003047  
      3.588844  6.795369  4.997469     0.022068    0.000112    0.003047  
      5.133830  0.855155 10.722868     0.022068    0.000112   -0.003047  
      8.132399  3.031491  5.173692     0.012262    0.010592    0.010081  
      0.590274  4.619033 10.899090     0.012262    0.010592   -0.010081  
      3.771062  0.793771  5.173692     0.012262   -0.010592    0.010081  
      4.951611  6.856753 10.899090     0.012262   -0.010592   -0.010081  
      0.630904  3.881737  3.882366     0.002819   -0.002698    0.016877  
      8.091770  3.768787  9.607764     0.002819   -0.002698   -0.016877  
      4.992241  7.594049  3.882366     0.002819    0.002698    0.016877  
      3.730432  0.056475  9.607764     0.002819    0.002698   -0.016877  
      8.045811  3.792551  4.477018    -0.006687   -0.001289   -0.014899  
      0.676863  3.857973 10.202416    -0.006687   -0.001289    0.014899  
      3.684474  0.032711  4.477018    -0.006687    0.001289   -0.014899  
      5.038200  7.617813 10.202416    -0.006687    0.001289    0.014899  
      4.723729  3.820327  1.265207    -0.000077    0.000390    0.000599  
      3.998945  3.830197  6.990605    -0.000077    0.000390   -0.000599  
      0.362392  0.004935  1.265207    -0.000077   -0.000390    0.000599  
      8.360281  7.645589  6.990605    -0.000077   -0.000390   -0.000599  

  86 f  =   39.216737 THz   246.406027 2PiTHz 1308.129504 cm-1   162.187446 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.002268    0.008064    0.002143  
      5.851736  4.410083  7.778322    -0.002268   -0.008064    0.002143  
      7.232275  0.584821  2.052923     0.002268   -0.008064    0.002143  
      1.490399  7.065702  7.778322    -0.002268    0.008064    0.002143  
      1.178486  1.789068  2.037196    -0.018497   -0.005435    0.002768  
      7.544188  5.861456  7.762595     0.018497    0.005435    0.002768  
      5.539823  2.036194  2.037196    -0.018497    0.005435    0.002768  
      3.182851  5.614330  7.762595     0.018497   -0.005435    0.002768  
      3.887500  5.580352  0.479053    -0.006565    0.005431   -0.002534  
      4.835174  2.070172  6.204451     0.006565   -0.005431   -0.002534  
      8.248836  5.895434  0.479053    -0.006565   -0.005431   -0.002534  
      0.473837  1.755090  6.204451     0.006565    0.005431   -0.002534  
      2.199211  7.041830  0.443829     0.000519   -0.005395    0.003970  
      6.523463  0.608693  6.169228    -0.000519    0.005395    0.003970  
      6.560548  4.433955  0.443829     0.000519    0.005395    0.003970  
      2.162126  3.216569  6.169228    -0.000519   -0.005395    0.003970  
      4.959438  4.934854  3.060318    -0.016952   -0.113942    0.083946  
      3.763236  2.715669  8.785716     0.016952    0.113942    0.083946  
      0.598101  6.540931  3.060318    -0.016952    0.113942    0.083946  
      8.124573  1.109593  8.785716     0.016952   -0.113942    0.083946  
      4.399996  4.877379  5.220957    -0.014108    0.075772    0.041279  
      4.322678  2.773144 10.946356     0.014108   -0.075772    0.041279  
      0.038659  6.598406  5.220957    -0.014108   -0.075772    0.041279  
      8.684015  1.052118 10.946356     0.014108    0.075772    0.041279  
      2.372443  2.124064  1.739431     0.021429    0.000211   -0.008539  
      6.350230  5.526460  7.464830    -0.021429   -0.000211   -0.008539  
      6.733780  1.701198  1.739431     0.021429   -0.000211   -0.008539  
      1.988894  5.949326  7.464830    -0.021429    0.000211   -0.008539  
      2.811679  6.048306  0.951557     0.013804   -0.007054   -0.005652  
      5.910995  1.602218  6.676955    -0.013804    0.007054   -0.005652  
      7.173016  5.427480  0.951557     0.013804    0.007054   -0.005652  
      1.549658  2.223044  6.676955    -0.013804   -0.007054   -0.005652  
      4.707181  4.302981  4.136493     0.000118    0.034890   -0.015367  
      4.015493  3.347543  9.861892    -0.000118   -0.034890   -0.015367  
      0.345844  7.172805  4.136493     0.000118   -0.034890   -0.015367  
      8.376830  0.477719  9.861892    -0.000118    0.034890   -0.015367  
      2.988324  1.397349  1.170667    -0.003267   -0.007470   -0.002602  
      5.734350  6.253175  6.896065     0.003267    0.007470   -0.002602  
      7.349660  2.427913  1.170667    -0.003267    0.007470   -0.002602  
      1.373013  5.222611  6.896065     0.003267   -0.007470   -0.002602  
      2.377273  5.572050  1.853153    -0.022101    0.022179   -0.000522  
      6.345400  2.078474  7.578551     0.022101   -0.022179   -0.000522  
      6.738610  5.903736  1.853153    -0.022101   -0.022179   -0.000522  
      1.984064  1.746788  7.578551     0.022101    0.022179   -0.000522  
      4.762692  3.195889  4.114365     0.120525    0.025782   -0.449975  
      3.959981  4.454636  9.839763    -0.120525   -0.025782   -0.449975  
      0.401355  0.629373  4.114365     0.120525   -0.025782   -0.449975  
      8.321318  7.021150  9.839763    -0.120525    0.025782   -0.449975  
      0.716092  4.851590  3.463003    -0.009306   -0.001451   -0.004625  
      8.006581  2.798934  9.188402     0.009306    0.001451   -0.004625  
      5.077429  6.624195  3.463003    -0.009306    0.001451   -0.004625  
      3.645245  1.026328  9.188402     0.009306   -0.001451   -0.004625  
      0.741173  3.152472  3.130741    -0.003483    0.005524   -0.003300  
      7.981501  4.498052  8.856139     0.003483   -0.005524   -0.003300  
      5.102510  0.672790  3.130741    -0.003483   -0.005524   -0.003300  
      3.620164  6.977734  8.856139     0.003483    0.005524   -0.003300  
      1.385738  3.727029  4.604545     0.004367   -0.000626   -0.001157  
      7.336936  3.923495 10.329944    -0.004367    0.000626   -0.001157  
      5.747075  0.098233  4.604545     0.004367    0.000626   -0.001157  
      2.975599  7.552291 10.329944    -0.004367   -0.000626   -0.001157  
      7.950181  4.680417  4.997469     0.011369    0.001897   -0.001431  
      0.772493  2.970107 10.722868    -0.011369   -0.001897   -0.001431  
      3.588844  6.795369  4.997469     0.011369   -0.001897   -0.001431  
      5.133830  0.855155 10.722868    -0.011369    0.001897   -0.001431  
      8.132399  3.031491  5.173692     0.005291    0.003573    0.003615  
      0.590274  4.619033 10.899090    -0.005291   -0.003573    0.003615  
      3.771062  0.793771  5.173692     0.005291   -0.003573    0.003615  
      4.951611  6.856753 10.899090    -0.005291    0.003573    0.003615  
      0.630904  3.881737  3.882366    -0.001130   -0.003007    0.006076  
      8.091770  3.768787  9.607764     0.001130    0.003007    0.006076  
      4.992241  7.594049  3.882366    -0.001130    0.003007    0.006076  
      3.730432  0.056475  9.607764     0.001130   -0.003007    0.006076  
      8.045811  3.792551  4.477018    -0.001600    0.000226   -0.004951  
      0.676863  3.857973 10.202416     0.001600   -0.000226   -0.004951  
      3.684474  0.032711  4.477018    -0.001600   -0.000226   -0.004951  
      5.038200  7.617813 10.202416     0.001600    0.000226   -0.004951  
      4.723729  3.820327  1.265207    -0.000505   -0.002125    0.005234  
      3.998945  3.830197  6.990605     0.000505    0.002125    0.005234  
      0.362392  0.004935  1.265207    -0.000505    0.002125    0.005234  
      8.360281  7.645589  6.990605     0.000505   -0.002125    0.005234  

  87 f  =   39.167990 THz   246.099738 2PiTHz 1306.503470 cm-1   161.985844 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.000077   -0.007157   -0.001732  
      5.851736  4.410083  7.778322    -0.000077    0.007157   -0.001732  
      7.232275  0.584821  2.052923    -0.000077   -0.007157    0.001732  
      1.490399  7.065702  7.778322     0.000077    0.007157    0.001732  
      1.178486  1.789068  2.037196    -0.022241   -0.001430    0.005965  
      7.544188  5.861456  7.762595     0.022241    0.001430    0.005965  
      5.539823  2.036194  2.037196     0.022241   -0.001430   -0.005965  
      3.182851  5.614330  7.762595    -0.022241    0.001430   -0.005965  
      3.887500  5.580352  0.479053     0.002853   -0.001983    0.002402  
      4.835174  2.070172  6.204451    -0.002853    0.001983    0.002402  
      8.248836  5.895434  0.479053    -0.002853   -0.001983   -0.002402  
      0.473837  1.755090  6.204451     0.002853    0.001983   -0.002402  
      2.199211  7.041830  0.443829     0.007420   -0.012565    0.005242  
      6.523463  0.608693  6.169228    -0.007420    0.012565    0.005242  
      6.560548  4.433955  0.443829    -0.007420   -0.012565   -0.005242  
      2.162126  3.216569  6.169228     0.007420    0.012565   -0.005242  
      4.959438  4.934854  3.060318     0.017114    0.113248   -0.082185  
      3.763236  2.715669  8.785716    -0.017114   -0.113248   -0.082185  
      0.598101  6.540931  3.060318    -0.017114    0.113248    0.082185  
      8.124573  1.109593  8.785716     0.017114   -0.113248    0.082185  
      4.399996  4.877379  5.220957     0.013629   -0.076966   -0.042482  
      4.322678  2.773144 10.946356    -0.013629    0.076966   -0.042482  
      0.038659  6.598406  5.220957    -0.013629   -0.076966    0.042482  
      8.684015  1.052118 10.946356     0.013629    0.076966    0.042482  
      2.372443  2.124064  1.739431     0.016995    0.005652   -0.006364  
      6.350230  5.526460  7.464830    -0.016995   -0.005652   -0.006364  
      6.733780  1.701198  1.739431    -0.016995    0.005652    0.006364  
      1.988894  5.949326  7.464830     0.016995   -0.005652    0.006364  
      2.811679  6.048306  0.951557    -0.011428    0.017754   -0.007630  
      5.910995  1.602218  6.676955     0.011428   -0.017754   -0.007630  
      7.173016  5.427480  0.951557     0.011428    0.017754    0.007630  
      1.549658  2.223044  6.676955    -0.011428   -0.017754    0.007630  
      4.707181  4.302981  4.136493     0.000237   -0.033776    0.013050  
      4.015493  3.347543  9.861892    -0.000237    0.033776    0.013050  
      0.345844  7.172805  4.136493    -0.000237   -0.033776   -0.013050  
      8.376830  0.477719  9.861892     0.000237    0.033776   -0.013050  
      2.988324  1.397349  1.170667     0.029204    0.019947    0.001021  
      5.734350  6.253175  6.896065    -0.029204   -0.019947    0.001021  
      7.349660  2.427913  1.170667    -0.029204    0.019947   -0.001021  
      1.373013  5.222611  6.896065     0.029204   -0.019947   -0.001021  
      2.377273  5.572050  1.853153     0.002559   -0.002165   -0.003045  
      6.345400  2.078474  7.578551    -0.002559    0.002165   -0.003045  
      6.738610  5.903736  1.853153    -0.002559   -0.002165    0.003045  
      1.984064  1.746788  7.578551     0.002559    0.002165    0.003045  
      4.762692  3.195889  4.114365    -0.120941   -0.025550    0.449869  
      3.959981  4.454636  9.839763     0.120941    0.025550    0.449869  
      0.401355  0.629373  4.114365     0.120941   -0.025550   -0.449869  
      8.321318  7.021150  9.839763    -0.120941    0.025550   -0.449869  
      0.716092  4.851590  3.463003    -0.009251   -0.000345   -0.002915  
      8.006581  2.798934  9.188402     0.009251    0.000345   -0.002915  
      5.077429  6.624195  3.463003     0.009251   -0.000345    0.002915  
      3.645245  1.026328  9.188402    -0.009251    0.000345    0.002915  
      0.741173  3.152472  3.130741     0.000022    0.004489   -0.004212  
      7.981501  4.498052  8.856139    -0.000022   -0.004489   -0.004212  
      5.102510  0.672790  3.130741    -0.000022    0.004489    0.004212  
      3.620164  6.977734  8.856139     0.000022   -0.004489    0.004212  
      1.385738  3.727029  4.604545    -0.002267   -0.000405    0.005313  
      7.336936  3.923495 10.329944     0.002267    0.000405    0.005313  
      5.747075  0.098233  4.604545     0.002267   -0.000405   -0.005313  
      2.975599  7.552291 10.329944    -0.002267    0.000405   -0.005313  
      7.950181  4.680417  4.997469     0.002010    0.002763   -0.003890  
      0.772493  2.970107 10.722868    -0.002010   -0.002763   -0.003890  
      3.588844  6.795369  4.997469    -0.002010    0.002763    0.003890  
      5.133830  0.855155 10.722868     0.002010   -0.002763    0.003890  
      8.132399  3.031491  5.173692     0.002560   -0.000996   -0.001610  
      0.590274  4.619033 10.899090    -0.002560    0.000996   -0.001610  
      3.771062  0.793771  5.173692    -0.002560   -0.000996    0.001610  
      4.951611  6.856753 10.899090     0.002560    0.000996    0.001610  
      0.630904  3.881737  3.882366     0.002894   -0.004848    0.000755  
      8.091770  3.768787  9.607764    -0.002894    0.004848    0.000755  
      4.992241  7.594049  3.882366    -0.002894   -0.004848   -0.000755  
      3.730432  0.056475  9.607764     0.002894    0.004848   -0.000755  
      8.045811  3.792551  4.477018    -0.001043    0.002380    0.000937  
      0.676863  3.857973 10.202416     0.001043   -0.002380    0.000937  
      3.684474  0.032711  4.477018     0.001043    0.002380   -0.000937  
      5.038200  7.617813 10.202416    -0.001043   -0.002380   -0.000937  
      4.723729  3.820327  1.265207    -0.002042    0.000433   -0.003355  
      3.998945  3.830197  6.990605     0.002042   -0.000433   -0.003355  
      0.362392  0.004935  1.265207     0.002042    0.000433    0.003355  
      8.360281  7.645589  6.990605    -0.002042   -0.000433    0.003355  

  88 f  =   39.147427 THz   245.970538 2PiTHz 1305.817567 cm-1   161.900802 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.001067   -0.003824   -0.001397  
      5.851736  4.410083  7.778322    -0.001067   -0.003824    0.001397  
      7.232275  0.584821  2.052923     0.001067   -0.003824    0.001397  
      1.490399  7.065702  7.778322     0.001067   -0.003824   -0.001397  
      1.178486  1.789068  2.037196     0.019746    0.004596   -0.004658  
      7.544188  5.861456  7.762595     0.019746    0.004596    0.004658  
      5.539823  2.036194  2.037196    -0.019746    0.004596    0.004658  
      3.182851  5.614330  7.762595    -0.019746    0.004596   -0.004658  
      3.887500  5.580352  0.479053     0.013109   -0.002517   -0.009356  
      4.835174  2.070172  6.204451     0.013109   -0.002517    0.009356  
      8.248836  5.895434  0.479053    -0.013109   -0.002517    0.009356  
      0.473837  1.755090  6.204451    -0.013109   -0.002517   -0.009356  
      2.199211  7.041830  0.443829     0.009190   -0.024658    0.016553  
      6.523463  0.608693  6.169228     0.009190   -0.024658   -0.016553  
      6.560548  4.433955  0.443829    -0.009190   -0.024658   -0.016553  
      2.162126  3.216569  6.169228    -0.009190   -0.024658    0.016553  
      4.959438  4.934854  3.060318    -0.017445   -0.114908    0.085373  
      3.763236  2.715669  8.785716    -0.017445   -0.114908   -0.085373  
      0.598101  6.540931  3.060318     0.017445   -0.114908   -0.085373  
      8.124573  1.109593  8.785716     0.017445   -0.114908    0.085373  
      4.399996  4.877379  5.220957    -0.014266    0.076869    0.042924  
      4.322678  2.773144 10.946356    -0.014266    0.076869   -0.042924  
      0.038659  6.598406  5.220957     0.014266    0.076869   -0.042924  
      8.684015  1.052118 10.946356     0.014266    0.076869    0.042924  
      2.372443  2.124064  1.739431    -0.023870   -0.003869    0.008844  
      6.350230  5.526460  7.464830    -0.023870   -0.003869   -0.008844  
      6.733780  1.701198  1.739431     0.023870   -0.003869   -0.008844  
      1.988894  5.949326  7.464830     0.023870   -0.003869    0.008844  
      2.811679  6.048306  0.951557    -0.017766    0.024585   -0.007144  
      5.910995  1.602218  6.676955    -0.017766    0.024585    0.007144  
      7.173016  5.427480  0.951557     0.017766    0.024585    0.007144  
      1.549658  2.223044  6.676955     0.017766    0.024585   -0.007144  
      4.707181  4.302981  4.136493     0.001608    0.035742   -0.020514  
      4.015493  3.347543  9.861892     0.001608    0.035742    0.020514  
      0.345844  7.172805  4.136493    -0.001608    0.035742    0.020514  
      8.376830  0.477719  9.861892    -0.001608    0.035742   -0.020514  
      2.988324  1.397349  1.170667    -0.000459    0.004897    0.001404  
      5.734350  6.253175  6.896065    -0.000459    0.004897   -0.001404  
      7.349660  2.427913  1.170667     0.000459    0.004897   -0.001404  
      1.373013  5.222611  6.896065     0.000459    0.004897    0.001404  
      2.377273  5.572050  1.853153    -0.037796    0.031280   -0.005665  
      6.345400  2.078474  7.578551    -0.037796    0.031280    0.005665  
      6.738610  5.903736  1.853153     0.037796    0.031280    0.005665  
      1.984064  1.746788  7.578551     0.037796    0.031280   -0.005665  
      4.762692  3.195889  4.114365     0.119890    0.025868   -0.444997  
      3.959981  4.454636  9.839763     0.119890    0.025868    0.444997  
      0.401355  0.629373  4.114365    -0.119890    0.025868    0.444997  
      8.321318  7.021150  9.839763    -0.119890    0.025868   -0.444997  
      0.716092  4.851590  3.463003     0.015138    0.001386    0.004841  
      8.006581  2.798934  9.188402     0.015138    0.001386   -0.004841  
      5.077429  6.624195  3.463003    -0.015138    0.001386   -0.004841  
      3.645245  1.026328  9.188402    -0.015138    0.001386    0.004841  
      0.741173  3.152472  3.130741     0.006518   -0.005806    0.004425  
      7.981501  4.498052  8.856139     0.006518   -0.005806   -0.004425  
      5.102510  0.672790  3.130741    -0.006518   -0.005806   -0.004425  
      3.620164  6.977734  8.856139    -0.006518   -0.005806    0.004425  
      1.385738  3.727029  4.604545    -0.005249    0.001095    0.001036  
      7.336936  3.923495 10.329944    -0.005249    0.001095   -0.001036  
      5.747075  0.098233  4.604545     0.005249    0.001095   -0.001036  
      2.975599  7.552291 10.329944     0.005249    0.001095    0.001036  
      7.950181  4.680417  4.997469    -0.010358   -0.001572    0.000832  
      0.772493  2.970107 10.722868    -0.010358   -0.001572   -0.000832  
      3.588844  6.795369  4.997469     0.010358   -0.001572   -0.000832  
      5.133830  0.855155 10.722868     0.010358   -0.001572    0.000832  
      8.132399  3.031491  5.173692    -0.007433   -0.003597   -0.002386  
      0.590274  4.619033 10.899090    -0.007433   -0.003597    0.002386  
      3.771062  0.793771  5.173692     0.007433   -0.003597    0.002386  
      4.951611  6.856753 10.899090     0.007433   -0.003597   -0.002386  
      0.630904  3.881737  3.882366    -0.002841    0.004013   -0.008224  
      8.091770  3.768787  9.607764    -0.002841    0.004013    0.008224  
      4.992241  7.594049  3.882366     0.002841    0.004013    0.008224  
      3.730432  0.056475  9.607764     0.002841    0.004013   -0.008224  
      8.045811  3.792551  4.477018     0.003213   -0.001146    0.005684  
      0.676863  3.857973 10.202416     0.003213   -0.001146   -0.005684  
      3.684474  0.032711  4.477018    -0.003213   -0.001146   -0.005684  
      5.038200  7.617813 10.202416    -0.003213   -0.001146    0.005684  
      4.723729  3.820327  1.265207    -0.000245   -0.000307    0.000427  
      3.998945  3.830197  6.990605    -0.000245   -0.000307   -0.000427  
      0.362392  0.004935  1.265207     0.000245   -0.000307   -0.000427  
      8.360281  7.645589  6.990605     0.000245   -0.000307    0.000427  

  89 f  =   38.627609 THz   242.704424 2PiTHz 1288.478301 cm-1   159.751007 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.006706    0.003682   -0.001193  
      5.851736  4.410083  7.778322     0.006706    0.003682    0.001193  
      7.232275  0.584821  2.052923    -0.006706    0.003682    0.001193  
      1.490399  7.065702  7.778322    -0.006706    0.003682   -0.001193  
      1.178486  1.789068  2.037196    -0.026195   -0.008487    0.001475  
      7.544188  5.861456  7.762595    -0.026195   -0.008487   -0.001475  
      5.539823  2.036194  2.037196     0.026195   -0.008487   -0.001475  
      3.182851  5.614330  7.762595     0.026195   -0.008487    0.001475  
      3.887500  5.580352  0.479053    -0.008920    0.008193    0.003104  
      4.835174  2.070172  6.204451    -0.008920    0.008193   -0.003104  
      8.248836  5.895434  0.479053     0.008920    0.008193   -0.003104  
      0.473837  1.755090  6.204451     0.008920    0.008193    0.003104  
      2.199211  7.041830  0.443829    -0.002625   -0.012027    0.005242  
      6.523463  0.608693  6.169228    -0.002625   -0.012027   -0.005242  
      6.560548  4.433955  0.443829     0.002625   -0.012027   -0.005242  
      2.162126  3.216569  6.169228     0.002625   -0.012027    0.005242  
      4.959438  4.934854  3.060318     0.006670    0.005177   -0.001970  
      3.763236  2.715669  8.785716     0.006670    0.005177    0.001970  
      0.598101  6.540931  3.060318    -0.006670    0.005177    0.001970  
      8.124573  1.109593  8.785716    -0.006670    0.005177   -0.001970  
      4.399996  4.877379  5.220957    -0.000722   -0.002549   -0.000149  
      4.322678  2.773144 10.946356    -0.000722   -0.002549    0.000149  
      0.038659  6.598406  5.220957     0.000722   -0.002549    0.000149  
      8.684015  1.052118 10.946356     0.000722   -0.002549   -0.000149  
      2.372443  2.124064  1.739431     0.006865    0.001763    0.000523  
      6.350230  5.526460  7.464830     0.006865    0.001763   -0.000523  
      6.733780  1.701198  1.739431    -0.006865    0.001763   -0.000523  
      1.988894  5.949326  7.464830    -0.006865    0.001763    0.000523  
      2.811679  6.048306  0.951557     0.007012    0.004692   -0.010441  
      5.910995  1.602218  6.676955     0.007012    0.004692    0.010441  
      7.173016  5.427480  0.951557    -0.007012    0.004692    0.010441  
      1.549658  2.223044  6.676955    -0.007012    0.004692   -0.010441  
      4.707181  4.302981  4.136493    -0.000061   -0.009016   -0.000562  
      4.015493  3.347543  9.861892    -0.000061   -0.009016    0.000562  
      0.345844  7.172805  4.136493     0.000061   -0.009016    0.000562  
      8.376830  0.477719  9.861892     0.000061   -0.009016   -0.000562  
      2.988324  1.397349  1.170667     0.020818    0.015696    0.001988  
      5.734350  6.253175  6.896065     0.020818    0.015696   -0.001988  
      7.349660  2.427913  1.170667    -0.020818    0.015696   -0.001988  
      1.373013  5.222611  6.896065    -0.020818    0.015696    0.001988  
      2.377273  5.572050  1.853153    -0.004851    0.008564   -0.002523  
      6.345400  2.078474  7.578551    -0.004851    0.008564    0.002523  
      6.738610  5.903736  1.853153     0.004851    0.008564    0.002523  
      1.984064  1.746788  7.578551     0.004851    0.008564   -0.002523  
      4.762692  3.195889  4.114365    -0.006989   -0.003078    0.018480  
      3.959981  4.454636  9.839763    -0.006989   -0.003078   -0.018480  
      0.401355  0.629373  4.114365     0.006989   -0.003078   -0.018480  
      8.321318  7.021150  9.839763     0.006989   -0.003078    0.018480  
      0.716092  4.851590  3.463003     0.138470    0.034501    0.074756  
      8.006581  2.798934  9.188402     0.138470    0.034501   -0.074756  
      5.077429  6.624195  3.463003    -0.138470    0.034501   -0.074756  
      3.645245  1.026328  9.188402    -0.138470    0.034501    0.074756  
      0.741173  3.152472  3.130741     0.218153   -0.033208    0.001615  
      7.981501  4.498052  8.856139     0.218153   -0.033208   -0.001615  
      5.102510  0.672790  3.130741    -0.218153   -0.033208   -0.001615  
      3.620164  6.977734  8.856139    -0.218153   -0.033208    0.001615  
      1.385738  3.727029  4.604545    -0.199995    0.013901    0.162250  
      7.336936  3.923495 10.329944    -0.199995    0.013901   -0.162250  
      5.747075  0.098233  4.604545     0.199995    0.013901   -0.162250  
      2.975599  7.552291 10.329944     0.199995    0.013901    0.162250  
      7.950181  4.680417  4.997469    -0.149788    0.027827   -0.056998  
      0.772493  2.970107 10.722868    -0.149788    0.027827    0.056998  
      3.588844  6.795369  4.997469     0.149788    0.027827    0.056998  
      5.133830  0.855155 10.722868     0.149788    0.027827   -0.056998  
      8.132399  3.031491  5.173692    -0.097220   -0.091041   -0.078440  
      0.590274  4.619033 10.899090    -0.097220   -0.091041    0.078440  
      3.771062  0.793771  5.173692     0.097220   -0.091041    0.078440  
      4.951611  6.856753 10.899090     0.097220   -0.091041   -0.078440  
      0.630904  3.881737  3.882366    -0.028376   -0.012295   -0.171334  
      8.091770  3.768787  9.607764    -0.028376   -0.012295    0.171334  
      4.992241  7.594049  3.882366     0.028376   -0.012295    0.171334  
      3.730432  0.056475  9.607764     0.028376   -0.012295   -0.171334  
      8.045811  3.792551  4.477018     0.054218    0.027883    0.147361  
      0.676863  3.857973 10.202416     0.054218    0.027883   -0.147361  
      3.684474  0.032711  4.477018    -0.054218    0.027883   -0.147361  
      5.038200  7.617813 10.202416    -0.054218    0.027883    0.147361  
      4.723729  3.820327  1.265207    -0.001306    0.000231   -0.000430  
      3.998945  3.830197  6.990605    -0.001306    0.000231    0.000430  
      0.362392  0.004935  1.265207     0.001306    0.000231    0.000430  
      8.360281  7.645589  6.990605     0.001306    0.000231   -0.000430  

  90 f  =   38.624689 THz   242.686077 2PiTHz 1288.380897 cm-1   159.738930 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.003449    0.000086    0.001377  
      5.851736  4.410083  7.778322     0.003449   -0.000086    0.001377  
      7.232275  0.584821  2.052923     0.003449    0.000086   -0.001377  
      1.490399  7.065702  7.778322    -0.003449   -0.000086   -0.001377  
      1.178486  1.789068  2.037196     0.006560    0.005537    0.005226  
      7.544188  5.861456  7.762595    -0.006560   -0.005537    0.005226  
      5.539823  2.036194  2.037196    -0.006560    0.005537   -0.005226  
      3.182851  5.614330  7.762595     0.006560   -0.005537   -0.005226  
      3.887500  5.580352  0.479053     0.002205    0.003847   -0.000828  
      4.835174  2.070172  6.204451    -0.002205   -0.003847   -0.000828  
      8.248836  5.895434  0.479053    -0.002205    0.003847    0.000828  
      0.473837  1.755090  6.204451     0.002205   -0.003847    0.000828  
      2.199211  7.041830  0.443829    -0.009244    0.002591   -0.001449  
      6.523463  0.608693  6.169228     0.009244   -0.002591   -0.001449  
      6.560548  4.433955  0.443829     0.009244    0.002591    0.001449  
      2.162126  3.216569  6.169228    -0.009244   -0.002591    0.001449  
      4.959438  4.934854  3.060318    -0.006137   -0.000408   -0.001552  
      3.763236  2.715669  8.785716     0.006137    0.000408   -0.001552  
      0.598101  6.540931  3.060318     0.006137   -0.000408    0.001552  
      8.124573  1.109593  8.785716    -0.006137    0.000408    0.001552  
      4.399996  4.877379  5.220957     0.002432   -0.000951   -0.001200  
      4.322678  2.773144 10.946356    -0.002432    0.000951   -0.001200  
      0.038659  6.598406  5.220957    -0.002432   -0.000951    0.001200  
      8.684015  1.052118 10.946356     0.002432    0.000951    0.001200  
      2.372443  2.124064  1.739431     0.005263   -0.007201   -0.006757  
      6.350230  5.526460  7.464830    -0.005263    0.007201   -0.006757  
      6.733780  1.701198  1.739431    -0.005263   -0.007201    0.006757  
      1.988894  5.949326  7.464830     0.005263    0.007201    0.006757  
      2.811679  6.048306  0.951557    -0.000162   -0.004017    0.001278  
      5.910995  1.602218  6.676955     0.000162    0.004017    0.001278  
      7.173016  5.427480  0.951557     0.000162   -0.004017   -0.001278  
      1.549658  2.223044  6.676955    -0.000162    0.004017   -0.001278  
      4.707181  4.302981  4.136493     0.000330    0.007949    0.000686  
      4.015493  3.347543  9.861892    -0.000330   -0.007949    0.000686  
      0.345844  7.172805  4.136493    -0.000330    0.007949   -0.000686  
      8.376830  0.477719  9.861892     0.000330   -0.007949   -0.000686  
      2.988324  1.397349  1.170667     0.001703   -0.000130   -0.004722  
      5.734350  6.253175  6.896065    -0.001703    0.000130   -0.004722  
      7.349660  2.427913  1.170667    -0.001703   -0.000130    0.004722  
      1.373013  5.222611  6.896065     0.001703    0.000130    0.004722  
      2.377273  5.572050  1.853153    -0.000717    0.002465    0.001846  
      6.345400  2.078474  7.578551     0.000717   -0.002465    0.001846  
      6.738610  5.903736  1.853153     0.000717    0.002465   -0.001846  
      1.984064  1.746788  7.578551    -0.000717   -0.002465   -0.001846  
      4.762692  3.195889  4.114365     0.001290    0.002108    0.000478  
      3.959981  4.454636  9.839763    -0.001290   -0.002108    0.000478  
      0.401355  0.629373  4.114365    -0.001290    0.002108   -0.000478  
      8.321318  7.021150  9.839763     0.001290   -0.002108   -0.000478  
      0.716092  4.851590  3.463003    -0.135691   -0.033794   -0.072738  
      8.006581  2.798934  9.188402     0.135691    0.033794   -0.072738  
      5.077429  6.624195  3.463003     0.135691   -0.033794    0.072738  
      3.645245  1.026328  9.188402    -0.135691    0.033794    0.072738  
      0.741173  3.152472  3.130741    -0.217315    0.031718    0.000164  
      7.981501  4.498052  8.856139     0.217315   -0.031718    0.000164  
      5.102510  0.672790  3.130741     0.217315    0.031718   -0.000164  
      3.620164  6.977734  8.856139    -0.217315   -0.031718   -0.000164  
      1.385738  3.727029  4.604545     0.200147   -0.014507   -0.163930  
      7.336936  3.923495 10.329944    -0.200147    0.014507   -0.163930  
      5.747075  0.098233  4.604545    -0.200147   -0.014507    0.163930  
      2.975599  7.552291 10.329944     0.200147    0.014507    0.163930  
      7.950181  4.680417  4.997469     0.152253   -0.028659    0.058566  
      0.772493  2.970107 10.722868    -0.152253    0.028659    0.058566  
      3.588844  6.795369  4.997469    -0.152253   -0.028659   -0.058566  
      5.133830  0.855155 10.722868     0.152253    0.028659   -0.058566  
      8.132399  3.031491  5.173692     0.100382    0.093445    0.080356  
      0.590274  4.619033 10.899090    -0.100382   -0.093445    0.080356  
      3.771062  0.793771  5.173692    -0.100382    0.093445   -0.080356  
      4.951611  6.856753 10.899090     0.100382   -0.093445   -0.080356  
      0.630904  3.881737  3.882366     0.025431    0.012340    0.172577  
      8.091770  3.768787  9.607764    -0.025431   -0.012340    0.172577  
      4.992241  7.594049  3.882366    -0.025431    0.012340   -0.172577  
      3.730432  0.056475  9.607764     0.025431   -0.012340   -0.172577  
      8.045811  3.792551  4.477018    -0.053263   -0.028573   -0.149377  
      0.676863  3.857973 10.202416     0.053263    0.028573   -0.149377  
      3.684474  0.032711  4.477018     0.053263   -0.028573    0.149377  
      5.038200  7.617813 10.202416    -0.053263    0.028573    0.149377  
      4.723729  3.820327  1.265207     0.002645   -0.001050   -0.000049  
      3.998945  3.830197  6.990605    -0.002645    0.001050   -0.000049  
      0.362392  0.004935  1.265207    -0.002645   -0.001050    0.000049  
      8.360281  7.645589  6.990605     0.002645    0.001050    0.000049  

  91 f  =   38.542029 THz   242.166709 2PiTHz 1285.623659 cm-1   159.397076 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.012714   -0.018253   -0.003237  
      5.851736  4.410083  7.778322     0.012714    0.018253   -0.003237  
      7.232275  0.584821  2.052923    -0.012714    0.018253   -0.003237  
      1.490399  7.065702  7.778322     0.012714   -0.018253   -0.003237  
      1.178486  1.789068  2.037196     0.040182    0.012055   -0.004900  
      7.544188  5.861456  7.762595    -0.040182   -0.012055   -0.004900  
      5.539823  2.036194  2.037196     0.040182   -0.012055   -0.004900  
      3.182851  5.614330  7.762595    -0.040182    0.012055   -0.004900  
      3.887500  5.580352  0.479053    -0.001397   -0.004559   -0.000088  
      4.835174  2.070172  6.204451     0.001397    0.004559   -0.000088  
      8.248836  5.895434  0.479053    -0.001397    0.004559   -0.000088  
      0.473837  1.755090  6.204451     0.001397   -0.004559   -0.000088  
      2.199211  7.041830  0.443829     0.011211   -0.006359    0.002320  
      6.523463  0.608693  6.169228    -0.011211    0.006359    0.002320  
      6.560548  4.433955  0.443829     0.011211    0.006359    0.002320  
      2.162126  3.216569  6.169228    -0.011211   -0.006359    0.002320  
      4.959438  4.934854  3.060318     0.001658   -0.004485    0.011434  
      3.763236  2.715669  8.785716    -0.001658    0.004485    0.011434  
      0.598101  6.540931  3.060318     0.001658    0.004485    0.011434  
      8.124573  1.109593  8.785716    -0.001658   -0.004485    0.011434  
      4.399996  4.877379  5.220957     0.004002   -0.008986   -0.011750  
      4.322678  2.773144 10.946356    -0.004002    0.008986   -0.011750  
      0.038659  6.598406  5.220957     0.004002    0.008986   -0.011750  
      8.684015  1.052118 10.946356    -0.004002   -0.008986   -0.011750  
      2.372443  2.124064  1.739431    -0.016857    0.008571    0.009556  
      6.350230  5.526460  7.464830     0.016857   -0.008571    0.009556  
      6.733780  1.701198  1.739431    -0.016857   -0.008571    0.009556  
      1.988894  5.949326  7.464830     0.016857    0.008571    0.009556  
      2.811679  6.048306  0.951557    -0.003925    0.010287   -0.000490  
      5.910995  1.602218  6.676955     0.003925   -0.010287   -0.000490  
      7.173016  5.427480  0.951557    -0.003925   -0.010287   -0.000490  
      1.549658  2.223044  6.676955     0.003925    0.010287   -0.000490  
      4.707181  4.302981  4.136493     0.000088    0.008666   -0.000729  
      4.015493  3.347543  9.861892    -0.000088   -0.008666   -0.000729  
      0.345844  7.172805  4.136493     0.000088   -0.008666   -0.000729  
      8.376830  0.477719  9.861892    -0.000088    0.008666   -0.000729  
      2.988324  1.397349  1.170667    -0.020356   -0.011700    0.001665  
      5.734350  6.253175  6.896065     0.020356    0.011700    0.001665  
      7.349660  2.427913  1.170667    -0.020356    0.011700    0.001665  
      1.373013  5.222611  6.896065     0.020356   -0.011700    0.001665  
      2.377273  5.572050  1.853153     0.000625   -0.004185   -0.002298  
      6.345400  2.078474  7.578551    -0.000625    0.004185   -0.002298  
      6.738610  5.903736  1.853153     0.000625    0.004185   -0.002298  
      1.984064  1.746788  7.578551    -0.000625   -0.004185   -0.002298  
      4.762692  3.195889  4.114365    -0.008556    0.001511    0.013749  
      3.959981  4.454636  9.839763     0.008556   -0.001511    0.013749  
      0.401355  0.629373  4.114365    -0.008556   -0.001511    0.013749  
      8.321318  7.021150  9.839763     0.008556    0.001511    0.013749  
      0.716092  4.851590  3.463003    -0.139383   -0.033690   -0.070834  
      8.006581  2.798934  9.188402     0.139383    0.033690   -0.070834  
      5.077429  6.624195  3.463003    -0.139383    0.033690   -0.070834  
      3.645245  1.026328  9.188402     0.139383   -0.033690   -0.070834  
      0.741173  3.152472  3.130741    -0.216700    0.034442   -0.002874  
      7.981501  4.498052  8.856139     0.216700   -0.034442   -0.002874  
      5.102510  0.672790  3.130741    -0.216700   -0.034442   -0.002874  
      3.620164  6.977734  8.856139     0.216700    0.034442   -0.002874  
      1.385738  3.727029  4.604545     0.201682   -0.009275   -0.163855  
      7.336936  3.923495 10.329944    -0.201682    0.009275   -0.163855  
      5.747075  0.098233  4.604545     0.201682    0.009275   -0.163855  
      2.975599  7.552291 10.329944    -0.201682   -0.009275   -0.163855  
      7.950181  4.680417  4.997469     0.147369   -0.028240    0.056626  
      0.772493  2.970107 10.722868    -0.147369    0.028240    0.056626  
      3.588844  6.795369  4.997469     0.147369    0.028240    0.056626  
      5.133830  0.855155 10.722868    -0.147369   -0.028240    0.056626  
      8.132399  3.031491  5.173692     0.094851    0.091169    0.077908  
      0.590274  4.619033 10.899090    -0.094851   -0.091169    0.077908  
      3.771062  0.793771  5.173692     0.094851   -0.091169    0.077908  
      4.951611  6.856753 10.899090    -0.094851    0.091169    0.077908  
      0.630904  3.881737  3.882366     0.026895    0.009068    0.170846  
      8.091770  3.768787  9.607764    -0.026895   -0.009068    0.170846  
      4.992241  7.594049  3.882366     0.026895   -0.009068    0.170846  
      3.730432  0.056475  9.607764    -0.026895    0.009068    0.170846  
      8.045811  3.792551  4.477018    -0.052466   -0.026789   -0.147414  
      0.676863  3.857973 10.202416     0.052466    0.026789   -0.147414  
      3.684474  0.032711  4.477018    -0.052466    0.026789   -0.147414  
      5.038200  7.617813 10.202416     0.052466   -0.026789   -0.147414  
      4.723729  3.820327  1.265207     0.000504    0.001200   -0.000478  
      3.998945  3.830197  6.990605    -0.000504   -0.001200   -0.000478  
      0.362392  0.004935  1.265207     0.000504   -0.001200   -0.000478  
      8.360281  7.645589  6.990605    -0.000504    0.001200   -0.000478  

  92 f  =   38.539305 THz   242.149597 2PiTHz 1285.532812 cm-1   159.385812 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.005315   -0.010937   -0.002727  
      5.851736  4.410083  7.778322    -0.005315   -0.010937    0.002727  
      7.232275  0.584821  2.052923    -0.005315    0.010937   -0.002727  
      1.490399  7.065702  7.778322    -0.005315    0.010937    0.002727  
      1.178486  1.789068  2.037196     0.019096    0.010248    0.001062  
      7.544188  5.861456  7.762595     0.019096    0.010248   -0.001062  
      5.539823  2.036194  2.037196     0.019096   -0.010248    0.001062  
      3.182851  5.614330  7.762595     0.019096   -0.010248   -0.001062  
      3.887500  5.580352  0.479053    -0.000441    0.002487    0.001438  
      4.835174  2.070172  6.204451    -0.000441    0.002487   -0.001438  
      8.248836  5.895434  0.479053    -0.000441   -0.002487    0.001438  
      0.473837  1.755090  6.204451    -0.000441   -0.002487   -0.001438  
      2.199211  7.041830  0.443829    -0.012650    0.010456   -0.005382  
      6.523463  0.608693  6.169228    -0.012650    0.010456    0.005382  
      6.560548  4.433955  0.443829    -0.012650   -0.010456   -0.005382  
      2.162126  3.216569  6.169228    -0.012650   -0.010456    0.005382  
      4.959438  4.934854  3.060318     0.004585    0.007752   -0.000383  
      3.763236  2.715669  8.785716     0.004585    0.007752    0.000383  
      0.598101  6.540931  3.060318     0.004585   -0.007752   -0.000383  
      8.124573  1.109593  8.785716     0.004585   -0.007752    0.000383  
      4.399996  4.877379  5.220957     0.002536   -0.010470   -0.007733  
      4.322678  2.773144 10.946356     0.002536   -0.010470    0.007733  
      0.038659  6.598406  5.220957     0.002536    0.010470   -0.007733  
      8.684015  1.052118 10.946356     0.002536    0.010470    0.007733  
      2.372443  2.124064  1.739431    -0.010989   -0.002178    0.002515  
      6.350230  5.526460  7.464830    -0.010989   -0.002178   -0.002515  
      6.733780  1.701198  1.739431    -0.010989    0.002178    0.002515  
      1.988894  5.949326  7.464830    -0.010989    0.002178   -0.002515  
      2.811679  6.048306  0.951557     0.005034   -0.008440    0.001213  
      5.910995  1.602218  6.676955     0.005034   -0.008440   -0.001213  
      7.173016  5.427480  0.951557     0.005034    0.008440    0.001213  
      1.549658  2.223044  6.676955     0.005034    0.008440   -0.001213  
      4.707181  4.302981  4.136493     0.000988   -0.001837   -0.002125  
      4.015493  3.347543  9.861892     0.000988   -0.001837    0.002125  
      0.345844  7.172805  4.136493     0.000988    0.001837   -0.002125  
      8.376830  0.477719  9.861892     0.000988    0.001837    0.002125  
      2.988324  1.397349  1.170667     0.007622    0.008128   -0.001006  
      5.734350  6.253175  6.896065     0.007622    0.008128    0.001006  
      7.349660  2.427913  1.170667     0.007622   -0.008128   -0.001006  
      1.373013  5.222611  6.896065     0.007622   -0.008128    0.001006  
      2.377273  5.572050  1.853153     0.010556   -0.006331    0.002975  
      6.345400  2.078474  7.578551     0.010556   -0.006331   -0.002975  
      6.738610  5.903736  1.853153     0.010556    0.006331    0.002975  
      1.984064  1.746788  7.578551     0.010556    0.006331   -0.002975  
      4.762692  3.195889  4.114365    -0.018123   -0.002801    0.046286  
      3.959981  4.454636  9.839763    -0.018123   -0.002801   -0.046286  
      0.401355  0.629373  4.114365    -0.018123    0.002801    0.046286  
      8.321318  7.021150  9.839763    -0.018123    0.002801   -0.046286  
      0.716092  4.851590  3.463003    -0.143249   -0.034593   -0.072029  
      8.006581  2.798934  9.188402    -0.143249   -0.034593    0.072029  
      5.077429  6.624195  3.463003    -0.143249    0.034593   -0.072029  
      3.645245  1.026328  9.188402    -0.143249    0.034593    0.072029  
      0.741173  3.152472  3.130741    -0.215248    0.037210   -0.005032  
      7.981501  4.498052  8.856139    -0.215248    0.037210    0.005032  
      5.102510  0.672790  3.130741    -0.215248   -0.037210   -0.005032  
      3.620164  6.977734  8.856139    -0.215248   -0.037210    0.005032  
      1.385738  3.727029  4.604545     0.202446   -0.007478   -0.163278  
      7.336936  3.923495 10.329944     0.202446   -0.007478    0.163278  
      5.747075  0.098233  4.604545     0.202446    0.007478   -0.163278  
      2.975599  7.552291 10.329944     0.202446    0.007478    0.163278  
      7.950181  4.680417  4.997469     0.148216   -0.027826    0.056536  
      0.772493  2.970107 10.722868     0.148216   -0.027826   -0.056536  
      3.588844  6.795369  4.997469     0.148216    0.027826    0.056536  
      5.133830  0.855155 10.722868     0.148216    0.027826   -0.056536  
      8.132399  3.031491  5.173692     0.091286    0.090462    0.077929  
      0.590274  4.619033 10.899090     0.091286    0.090462   -0.077929  
      3.771062  0.793771  5.173692     0.091286   -0.090462    0.077929  
      4.951611  6.856753 10.899090     0.091286   -0.090462   -0.077929  
      0.630904  3.881737  3.882366     0.028539    0.008456    0.170085  
      8.091770  3.768787  9.607764     0.028539    0.008456   -0.170085  
      4.992241  7.594049  3.882366     0.028539   -0.008456    0.170085  
      3.730432  0.056475  9.607764     0.028539   -0.008456   -0.170085  
      8.045811  3.792551  4.477018    -0.053425   -0.026742   -0.146781  
      0.676863  3.857973 10.202416    -0.053425   -0.026742    0.146781  
      3.684474  0.032711  4.477018    -0.053425    0.026742   -0.146781  
      5.038200  7.617813 10.202416    -0.053425    0.026742    0.146781  
      4.723729  3.820327  1.265207     0.000365    0.001758    0.000545  
      3.998945  3.830197  6.990605     0.000365    0.001758   -0.000545  
      0.362392  0.004935  1.265207     0.000365   -0.001758    0.000545  
      8.360281  7.645589  6.990605     0.000365   -0.001758   -0.000545  

  93 f  =   34.960138 THz   219.661025 2PiTHz 1166.144643 cm-1   144.583561 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.007962   -0.008761    0.000064  
      5.851736  4.410083  7.778322    -0.007962   -0.008761   -0.000064  
      7.232275  0.584821  2.052923     0.007962   -0.008761   -0.000064  
      1.490399  7.065702  7.778322     0.007962   -0.008761    0.000064  
      1.178486  1.789068  2.037196     0.004794    0.009779   -0.000744  
      7.544188  5.861456  7.762595     0.004794    0.009779    0.000744  
      5.539823  2.036194  2.037196    -0.004794    0.009779    0.000744  
      3.182851  5.614330  7.762595    -0.004794    0.009779   -0.000744  
      3.887500  5.580352  0.479053     0.005521   -0.012691    0.007026  
      4.835174  2.070172  6.204451     0.005521   -0.012691   -0.007026  
      8.248836  5.895434  0.479053    -0.005521   -0.012691   -0.007026  
      0.473837  1.755090  6.204451    -0.005521   -0.012691    0.007026  
      2.199211  7.041830  0.443829    -0.010080    0.004829    0.008849  
      6.523463  0.608693  6.169228    -0.010080    0.004829   -0.008849  
      6.560548  4.433955  0.443829     0.010080    0.004829   -0.008849  
      2.162126  3.216569  6.169228     0.010080    0.004829    0.008849  
      4.959438  4.934854  3.060318     0.011795   -0.001712   -0.024654  
      3.763236  2.715669  8.785716     0.011795   -0.001712    0.024654  
      0.598101  6.540931  3.060318    -0.011795   -0.001712    0.024654  
      8.124573  1.109593  8.785716    -0.011795   -0.001712   -0.024654  
      4.399996  4.877379  5.220957    -0.005865   -0.001878    0.022529  
      4.322678  2.773144 10.946356    -0.005865   -0.001878   -0.022529  
      0.038659  6.598406  5.220957     0.005865   -0.001878   -0.022529  
      8.684015  1.052118 10.946356     0.005865   -0.001878    0.022529  
      2.372443  2.124064  1.739431     0.008499   -0.001469   -0.007377  
      6.350230  5.526460  7.464830     0.008499   -0.001469    0.007377  
      6.733780  1.701198  1.739431    -0.008499   -0.001469    0.007377  
      1.988894  5.949326  7.464830    -0.008499   -0.001469   -0.007377  
      2.811679  6.048306  0.951557    -0.001613    0.007998   -0.011327  
      5.910995  1.602218  6.676955    -0.001613    0.007998    0.011327  
      7.173016  5.427480  0.951557     0.001613    0.007998    0.011327  
      1.549658  2.223044  6.676955     0.001613    0.007998   -0.011327  
      4.707181  4.302981  4.136493     0.007267    0.000984   -0.004279  
      4.015493  3.347543  9.861892     0.007267    0.000984    0.004279  
      0.345844  7.172805  4.136493    -0.007267    0.000984    0.004279  
      8.376830  0.477719  9.861892    -0.007267    0.000984   -0.004279  
      2.988324  1.397349  1.170667     0.007861   -0.002306    0.006063  
      5.734350  6.253175  6.896065     0.007861   -0.002306   -0.006063  
      7.349660  2.427913  1.170667    -0.007861   -0.002306   -0.006063  
      1.373013  5.222611  6.896065    -0.007861   -0.002306    0.006063  
      2.377273  5.572050  1.853153     0.007912   -0.001251   -0.002352  
      6.345400  2.078474  7.578551     0.007912   -0.001251    0.002352  
      6.738610  5.903736  1.853153    -0.007912   -0.001251    0.002352  
      1.984064  1.746788  7.578551    -0.007912   -0.001251   -0.002352  
      4.762692  3.195889  4.114365    -0.014985    0.000234    0.001433  
      3.959981  4.454636  9.839763    -0.014985    0.000234   -0.001433  
      0.401355  0.629373  4.114365     0.014985    0.000234   -0.001433  
      8.321318  7.021150  9.839763     0.014985    0.000234    0.001433  
      0.716092  4.851590  3.463003     0.243016   -0.059113   -0.107953  
      8.006581  2.798934  9.188402     0.243016   -0.059113    0.107953  
      5.077429  6.624195  3.463003    -0.243016   -0.059113    0.107953  
      3.645245  1.026328  9.188402    -0.243016   -0.059113   -0.107953  
      0.741173  3.152472  3.130741    -0.160556   -0.120997    0.125265  
      7.981501  4.498052  8.856139    -0.160556   -0.120997   -0.125265  
      5.102510  0.672790  3.130741     0.160556   -0.120997   -0.125265  
      3.620164  6.977734  8.856139     0.160556   -0.120997    0.125265  
      1.385738  3.727029  4.604545    -0.075639   -0.132600    0.041219  
      7.336936  3.923495 10.329944    -0.075639   -0.132600   -0.041219  
      5.747075  0.098233  4.604545     0.075639   -0.132600   -0.041219  
      2.975599  7.552291 10.329944     0.075639   -0.132600    0.041219  
      7.950181  4.680417  4.997469    -0.127047   -0.060125    0.065208  
      0.772493  2.970107 10.722868    -0.127047   -0.060125   -0.065208  
      3.588844  6.795369  4.997469     0.127047   -0.060125   -0.065208  
      5.133830  0.855155 10.722868     0.127047   -0.060125    0.065208  
      8.132399  3.031491  5.173692     0.229915   -0.004508   -0.031095  
      0.590274  4.619033 10.899090     0.229915   -0.004508    0.031095  
      3.771062  0.793771  5.173692    -0.229915   -0.004508    0.031095  
      4.951611  6.856753 10.899090    -0.229915   -0.004508   -0.031095  
      0.630904  3.881737  3.882366    -0.056412    0.088909    0.017957  
      8.091770  3.768787  9.607764    -0.056412    0.088909   -0.017957  
      4.992241  7.594049  3.882366     0.056412    0.088909   -0.017957  
      3.730432  0.056475  9.607764     0.056412    0.088909    0.017957  
      8.045811  3.792551  4.477018     0.026644    0.011439   -0.041867  
      0.676863  3.857973 10.202416     0.026644    0.011439    0.041867  
      3.684474  0.032711  4.477018    -0.026644    0.011439    0.041867  
      5.038200  7.617813 10.202416    -0.026644    0.011439   -0.041867  
      4.723729  3.820327  1.265207    -0.001966    0.003552    0.003392  
      3.998945  3.830197  6.990605    -0.001966    0.003552   -0.003392  
      0.362392  0.004935  1.265207     0.001966    0.003552   -0.003392  
      8.360281  7.645589  6.990605     0.001966    0.003552    0.003392  

  94 f  =   34.938084 THz   219.522459 2PiTHz 1165.409019 cm-1   144.492355 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.012086    0.007759    0.000023  
      5.851736  4.410083  7.778322    -0.012086   -0.007759    0.000023  
      7.232275  0.584821  2.052923    -0.012086    0.007759   -0.000023  
      1.490399  7.065702  7.778322     0.012086   -0.007759   -0.000023  
      1.178486  1.789068  2.037196    -0.012355   -0.009693    0.004531  
      7.544188  5.861456  7.762595     0.012355    0.009693    0.004531  
      5.539823  2.036194  2.037196     0.012355   -0.009693   -0.004531  
      3.182851  5.614330  7.762595    -0.012355    0.009693   -0.004531  
      3.887500  5.580352  0.479053     0.014145   -0.015380    0.003701  
      4.835174  2.070172  6.204451    -0.014145    0.015380    0.003701  
      8.248836  5.895434  0.479053    -0.014145   -0.015380   -0.003701  
      0.473837  1.755090  6.204451     0.014145    0.015380   -0.003701  
      2.199211  7.041830  0.443829    -0.014682    0.015525    0.002001  
      6.523463  0.608693  6.169228     0.014682   -0.015525    0.002001  
      6.560548  4.433955  0.443829     0.014682    0.015525   -0.002001  
      2.162126  3.216569  6.169228    -0.014682   -0.015525   -0.002001  
      4.959438  4.934854  3.060318    -0.009719    0.001364    0.024783  
      3.763236  2.715669  8.785716     0.009719   -0.001364    0.024783  
      0.598101  6.540931  3.060318     0.009719    0.001364   -0.024783  
      8.124573  1.109593  8.785716    -0.009719   -0.001364   -0.024783  
      4.399996  4.877379  5.220957     0.006070    0.002392   -0.023556  
      4.322678  2.773144 10.946356    -0.006070   -0.002392   -0.023556  
      0.038659  6.598406  5.220957    -0.006070    0.002392    0.023556  
      8.684015  1.052118 10.946356     0.006070   -0.002392    0.023556  
      2.372443  2.124064  1.739431    -0.008909    0.000531    0.003612  
      6.350230  5.526460  7.464830     0.008909   -0.000531    0.003612  
      6.733780  1.701198  1.739431     0.008909    0.000531   -0.003612  
      1.988894  5.949326  7.464830    -0.008909   -0.000531   -0.003612  
      2.811679  6.048306  0.951557    -0.002336   -0.001404   -0.002784  
      5.910995  1.602218  6.676955     0.002336    0.001404   -0.002784  
      7.173016  5.427480  0.951557     0.002336   -0.001404    0.002784  
      1.549658  2.223044  6.676955    -0.002336    0.001404    0.002784  
      4.707181  4.302981  4.136493    -0.007303   -0.000372    0.005374  
      4.015493  3.347543  9.861892     0.007303    0.000372    0.005374  
      0.345844  7.172805  4.136493     0.007303   -0.000372   -0.005374  
      8.376830  0.477719  9.861892    -0.007303    0.000372   -0.005374  
      2.988324  1.397349  1.170667     0.006294    0.008523    0.001374  
      5.734350  6.253175  6.896065    -0.006294   -0.008523    0.001374  
      7.349660  2.427913  1.170667    -0.006294    0.008523   -0.001374  
      1.373013  5.222611  6.896065     0.006294   -0.008523   -0.001374  
      2.377273  5.572050  1.853153     0.004304   -0.000848    0.000839  
      6.345400  2.078474  7.578551    -0.004304    0.000848    0.000839  
      6.738610  5.903736  1.853153    -0.004304   -0.000848   -0.000839  
      1.984064  1.746788  7.578551     0.004304    0.000848   -0.000839  
      4.762692  3.195889  4.114365     0.013573   -0.000197   -0.001900  
      3.959981  4.454636  9.839763    -0.013573    0.000197   -0.001900  
      0.401355  0.629373  4.114365    -0.013573   -0.000197    0.001900  
      8.321318  7.021150  9.839763     0.013573    0.000197    0.001900  
      0.716092  4.851590  3.463003    -0.241031    0.060791    0.116613  
      8.006581  2.798934  9.188402     0.241031   -0.060791    0.116613  
      5.077429  6.624195  3.463003     0.241031    0.060791   -0.116613  
      3.645245  1.026328  9.188402    -0.241031   -0.060791   -0.116613  
      0.741173  3.152472  3.130741     0.175781    0.124052   -0.123744  
      7.981501  4.498052  8.856139    -0.175781   -0.124052   -0.123744  
      5.102510  0.672790  3.130741    -0.175781    0.124052    0.123744  
      3.620164  6.977734  8.856139     0.175781   -0.124052    0.123744  
      1.385738  3.727029  4.604545     0.057858    0.133653   -0.026665  
      7.336936  3.923495 10.329944    -0.057858   -0.133653   -0.026665  
      5.747075  0.098233  4.604545    -0.057858    0.133653    0.026665  
      2.975599  7.552291 10.329944     0.057858   -0.133653    0.026665  
      7.950181  4.680417  4.997469     0.160583    0.059755   -0.059368  
      0.772493  2.970107 10.722868    -0.160583   -0.059755   -0.059368  
      3.588844  6.795369  4.997469    -0.160583    0.059755    0.059368  
      5.133830  0.855155 10.722868     0.160583   -0.059755    0.059368  
      8.132399  3.031491  5.173692    -0.205625    0.014825    0.039092  
      0.590274  4.619033 10.899090     0.205625   -0.014825    0.039092  
      3.771062  0.793771  5.173692     0.205625    0.014825   -0.039092  
      4.951611  6.856753 10.899090    -0.205625   -0.014825   -0.039092  
      0.630904  3.881737  3.882366     0.036323   -0.090042   -0.012650  
      8.091770  3.768787  9.607764    -0.036323    0.090042   -0.012650  
      4.992241  7.594049  3.882366    -0.036323   -0.090042    0.012650  
      3.730432  0.056475  9.607764     0.036323    0.090042    0.012650  
      8.045811  3.792551  4.477018    -0.020651   -0.013309    0.027664  
      0.676863  3.857973 10.202416     0.020651    0.013309    0.027664  
      3.684474  0.032711  4.477018     0.020651   -0.013309   -0.027664  
      5.038200  7.617813 10.202416    -0.020651    0.013309   -0.027664  
      4.723729  3.820327  1.265207    -0.003772    0.001356   -0.000266  
      3.998945  3.830197  6.990605     0.003772   -0.001356   -0.000266  
      0.362392  0.004935  1.265207     0.003772    0.001356    0.000266  
      8.360281  7.645589  6.990605    -0.003772   -0.001356    0.000266  

  95 f  =   34.873857 THz   219.118909 2PiTHz 1163.266636 cm-1   144.226733 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.009425    0.011206   -0.000373  
      5.851736  4.410083  7.778322    -0.009425   -0.011206   -0.000373  
      7.232275  0.584821  2.052923     0.009425   -0.011206   -0.000373  
      1.490399  7.065702  7.778322    -0.009425    0.011206   -0.000373  
      1.178486  1.789068  2.037196    -0.008492   -0.010356    0.000225  
      7.544188  5.861456  7.762595     0.008492    0.010356    0.000225  
      5.539823  2.036194  2.037196    -0.008492    0.010356    0.000225  
      3.182851  5.614330  7.762595     0.008492   -0.010356    0.000225  
      3.887500  5.580352  0.479053    -0.004210    0.013052   -0.006076  
      4.835174  2.070172  6.204451     0.004210   -0.013052   -0.006076  
      8.248836  5.895434  0.479053    -0.004210   -0.013052   -0.006076  
      0.473837  1.755090  6.204451     0.004210    0.013052   -0.006076  
      2.199211  7.041830  0.443829     0.009167   -0.004051   -0.005522  
      6.523463  0.608693  6.169228    -0.009167    0.004051   -0.005522  
      6.560548  4.433955  0.443829     0.009167    0.004051   -0.005522  
      2.162126  3.216569  6.169228    -0.009167   -0.004051   -0.005522  
      4.959438  4.934854  3.060318     0.011036   -0.003681   -0.020757  
      3.763236  2.715669  8.785716    -0.011036    0.003681   -0.020757  
      0.598101  6.540931  3.060318     0.011036    0.003681   -0.020757  
      8.124573  1.109593  8.785716    -0.011036   -0.003681   -0.020757  
      4.399996  4.877379  5.220957    -0.003440   -0.004169    0.021082  
      4.322678  2.773144 10.946356     0.003440    0.004169    0.021082  
      0.038659  6.598406  5.220957    -0.003440    0.004169    0.021082  
      8.684015  1.052118 10.946356     0.003440   -0.004169    0.021082  
      2.372443  2.124064  1.739431    -0.007613   -0.001668    0.010013  
      6.350230  5.526460  7.464830     0.007613    0.001668    0.010013  
      6.733780  1.701198  1.739431    -0.007613    0.001668    0.010013  
      1.988894  5.949326  7.464830     0.007613   -0.001668    0.010013  
      2.811679  6.048306  0.951557     0.002214   -0.012579    0.004907  
      5.910995  1.602218  6.676955    -0.002214    0.012579    0.004907  
      7.173016  5.427480  0.951557     0.002214    0.012579    0.004907  
      1.549658  2.223044  6.676955    -0.002214   -0.012579    0.004907  
      4.707181  4.302981  4.136493     0.002192    0.003271   -0.008615  
      4.015493  3.347543  9.861892    -0.002192   -0.003271   -0.008615  
      0.345844  7.172805  4.136493     0.002192   -0.003271   -0.008615  
      8.376830  0.477719  9.861892    -0.002192    0.003271   -0.008615  
      2.988324  1.397349  1.170667    -0.007836    0.004610   -0.008430  
      5.734350  6.253175  6.896065     0.007836   -0.004610   -0.008430  
      7.349660  2.427913  1.170667    -0.007836   -0.004610   -0.008430  
      1.373013  5.222611  6.896065     0.007836    0.004610   -0.008430  
      2.377273  5.572050  1.853153    -0.007550    0.008384    0.005899  
      6.345400  2.078474  7.578551     0.007550   -0.008384    0.005899  
      6.738610  5.903736  1.853153    -0.007550   -0.008384    0.005899  
      1.984064  1.746788  7.578551     0.007550    0.008384    0.005899  
      4.762692  3.195889  4.114365    -0.009229    0.001054    0.005179  
      3.959981  4.454636  9.839763     0.009229   -0.001054    0.005179  
      0.401355  0.629373  4.114365    -0.009229   -0.001054    0.005179  
      8.321318  7.021150  9.839763     0.009229    0.001054    0.005179  
      0.716092  4.851590  3.463003    -0.237247    0.061555    0.117579  
      8.006581  2.798934  9.188402     0.237247   -0.061555    0.117579  
      5.077429  6.624195  3.463003    -0.237247   -0.061555    0.117579  
      3.645245  1.026328  9.188402     0.237247    0.061555    0.117579  
      0.741173  3.152472  3.130741     0.177580    0.123739   -0.123517  
      7.981501  4.498052  8.856139    -0.177580   -0.123739   -0.123517  
      5.102510  0.672790  3.130741     0.177580   -0.123739   -0.123517  
      3.620164  6.977734  8.856139    -0.177580    0.123739   -0.123517  
      1.385738  3.727029  4.604545     0.054238    0.134240   -0.023812  
      7.336936  3.923495 10.329944    -0.054238   -0.134240   -0.023812  
      5.747075  0.098233  4.604545     0.054238   -0.134240   -0.023812  
      2.975599  7.552291 10.329944    -0.054238    0.134240   -0.023812  
      7.950181  4.680417  4.997469     0.162783    0.060911   -0.061491  
      0.772493  2.970107 10.722868    -0.162783   -0.060911   -0.061491  
      3.588844  6.795369  4.997469     0.162783   -0.060911   -0.061491  
      5.133830  0.855155 10.722868    -0.162783    0.060911   -0.061491  
      8.132399  3.031491  5.173692    -0.207251    0.015366    0.040800  
      0.590274  4.619033 10.899090     0.207251   -0.015366    0.040800  
      3.771062  0.793771  5.173692    -0.207251   -0.015366    0.040800  
      4.951611  6.856753 10.899090     0.207251    0.015366    0.040800  
      0.630904  3.881737  3.882366     0.035533   -0.089457   -0.014475  
      8.091770  3.768787  9.607764    -0.035533    0.089457   -0.014475  
      4.992241  7.594049  3.882366     0.035533    0.089457   -0.014475  
      3.730432  0.056475  9.607764    -0.035533   -0.089457   -0.014475  
      8.045811  3.792551  4.477018    -0.019389   -0.015417    0.029453  
      0.676863  3.857973 10.202416     0.019389    0.015417    0.029453  
      3.684474  0.032711  4.477018    -0.019389    0.015417    0.029453  
      5.038200  7.617813 10.202416     0.019389   -0.015417    0.029453  
      4.723729  3.820327  1.265207    -0.000928   -0.002871    0.001912  
      3.998945  3.830197  6.990605     0.000928    0.002871    0.001912  
      0.362392  0.004935  1.265207    -0.000928    0.002871    0.001912  
      8.360281  7.645589  6.990605     0.000928   -0.002871    0.001912  

  96 f  =   34.855403 THz   219.002955 2PiTHz 1162.651056 cm-1   144.150411 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.010286    0.007231    0.000227  
      5.851736  4.410083  7.778322     0.010286    0.007231   -0.000227  
      7.232275  0.584821  2.052923     0.010286   -0.007231    0.000227  
      1.490399  7.065702  7.778322     0.010286   -0.007231   -0.000227  
      1.178486  1.789068  2.037196    -0.011520   -0.010117    0.003493  
      7.544188  5.861456  7.762595    -0.011520   -0.010117   -0.003493  
      5.539823  2.036194  2.037196    -0.011520    0.010117    0.003493  
      3.182851  5.614330  7.762595    -0.011520    0.010117   -0.003493  
      3.887500  5.580352  0.479053     0.011673   -0.013596    0.000760  
      4.835174  2.070172  6.204451     0.011673   -0.013596   -0.000760  
      8.248836  5.895434  0.479053     0.011673    0.013596    0.000760  
      0.473837  1.755090  6.204451     0.011673    0.013596   -0.000760  
      2.199211  7.041830  0.443829    -0.010334    0.006473    0.004325  
      6.523463  0.608693  6.169228    -0.010334    0.006473   -0.004325  
      6.560548  4.433955  0.443829    -0.010334   -0.006473    0.004325  
      2.162126  3.216569  6.169228    -0.010334   -0.006473   -0.004325  
      4.959438  4.934854  3.060318     0.011205   -0.003171   -0.022102  
      3.763236  2.715669  8.785716     0.011205   -0.003171    0.022102  
      0.598101  6.540931  3.060318     0.011205    0.003171   -0.022102  
      8.124573  1.109593  8.785716     0.011205    0.003171    0.022102  
      4.399996  4.877379  5.220957    -0.003404   -0.004038    0.021725  
      4.322678  2.773144 10.946356    -0.003404   -0.004038   -0.021725  
      0.038659  6.598406  5.220957    -0.003404    0.004038    0.021725  
      8.684015  1.052118 10.946356    -0.003404    0.004038   -0.021725  
      2.372443  2.124064  1.739431    -0.010003    0.000351    0.001187  
      6.350230  5.526460  7.464830    -0.010003    0.000351   -0.001187  
      6.733780  1.701198  1.739431    -0.010003   -0.000351    0.001187  
      1.988894  5.949326  7.464830    -0.010003   -0.000351   -0.001187  
      2.811679  6.048306  0.951557    -0.004384    0.007328   -0.001048  
      5.910995  1.602218  6.676955    -0.004384    0.007328    0.001048  
      7.173016  5.427480  0.951557    -0.004384   -0.007328   -0.001048  
      1.549658  2.223044  6.676955    -0.004384   -0.007328    0.001048  
      4.707181  4.302981  4.136493     0.001193    0.002895   -0.006061  
      4.015493  3.347543  9.861892     0.001193    0.002895    0.006061  
      0.345844  7.172805  4.136493     0.001193   -0.002895   -0.006061  
      8.376830  0.477719  9.861892     0.001193   -0.002895    0.006061  
      2.988324  1.397349  1.170667     0.004553    0.005760    0.002487  
      5.734350  6.253175  6.896065     0.004553    0.005760   -0.002487  
      7.349660  2.427913  1.170667     0.004553   -0.005760    0.002487  
      1.373013  5.222611  6.896065     0.004553   -0.005760   -0.002487  
      2.377273  5.572050  1.853153    -0.000937    0.001183   -0.001072  
      6.345400  2.078474  7.578551    -0.000937    0.001183    0.001072  
      6.738610  5.903736  1.853153    -0.000937   -0.001183   -0.001072  
      1.984064  1.746788  7.578551    -0.000937   -0.001183    0.001072  
      4.762692  3.195889  4.114365    -0.008397    0.001124    0.005104  
      3.959981  4.454636  9.839763    -0.008397    0.001124   -0.005104  
      0.401355  0.629373  4.114365    -0.008397   -0.001124    0.005104  
      8.321318  7.021150  9.839763    -0.008397   -0.001124   -0.005104  
      0.716092  4.851590  3.463003    -0.232833    0.062883    0.121957  
      8.006581  2.798934  9.188402    -0.232833    0.062883   -0.121957  
      5.077429  6.624195  3.463003    -0.232833   -0.062883    0.121957  
      3.645245  1.026328  9.188402    -0.232833   -0.062883   -0.121957  
      0.741173  3.152472  3.130741     0.186398    0.123253   -0.123344  
      7.981501  4.498052  8.856139     0.186398    0.123253    0.123344  
      5.102510  0.672790  3.130741     0.186398   -0.123253   -0.123344  
      3.620164  6.977734  8.856139     0.186398   -0.123253    0.123344  
      1.385738  3.727029  4.604545     0.046504    0.134586   -0.017922  
      7.336936  3.923495 10.329944     0.046504    0.134586    0.017922  
      5.747075  0.098233  4.604545     0.046504   -0.134586   -0.017922  
      2.975599  7.552291 10.329944     0.046504   -0.134586    0.017922  
      7.950181  4.680417  4.997469     0.168391    0.060507   -0.059556  
      0.772493  2.970107 10.722868     0.168391    0.060507    0.059556  
      3.588844  6.795369  4.997469     0.168391   -0.060507   -0.059556  
      5.133830  0.855155 10.722868     0.168391   -0.060507    0.059556  
      8.132399  3.031491  5.173692    -0.201408    0.018160    0.043253  
      0.590274  4.619033 10.899090    -0.201408    0.018160   -0.043253  
      3.771062  0.793771  5.173692    -0.201408   -0.018160    0.043253  
      4.951611  6.856753 10.899090    -0.201408   -0.018160   -0.043253  
      0.630904  3.881737  3.882366     0.028771   -0.089800   -0.016220  
      8.091770  3.768787  9.607764     0.028771   -0.089800    0.016220  
      4.992241  7.594049  3.882366     0.028771    0.089800   -0.016220  
      3.730432  0.056475  9.607764     0.028771    0.089800    0.016220  
      8.045811  3.792551  4.477018    -0.017230   -0.015599    0.027653  
      0.676863  3.857973 10.202416    -0.017230   -0.015599   -0.027653  
      3.684474  0.032711  4.477018    -0.017230    0.015599    0.027653  
      5.038200  7.617813 10.202416    -0.017230    0.015599   -0.027653  
      4.723729  3.820327  1.265207     0.001337    0.002604    0.003825  
      3.998945  3.830197  6.990605     0.001337    0.002604   -0.003825  
      0.362392  0.004935  1.265207     0.001337   -0.002604    0.003825  
      8.360281  7.645589  6.990605     0.001337   -0.002604   -0.003825  

  97 f  =   34.629934 THz   217.586291 2PiTHz 1155.130219 cm-1   143.217946 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.002653    0.003353    0.001906  
      5.851736  4.410083  7.778322    -0.002653    0.003353   -0.001906  
      7.232275  0.584821  2.052923     0.002653    0.003353   -0.001906  
      1.490399  7.065702  7.778322     0.002653    0.003353    0.001906  
      1.178486  1.789068  2.037196    -0.003690    0.000201    0.006073  
      7.544188  5.861456  7.762595    -0.003690    0.000201   -0.006073  
      5.539823  2.036194  2.037196     0.003690    0.000201   -0.006073  
      3.182851  5.614330  7.762595     0.003690    0.000201    0.006073  
      3.887500  5.580352  0.479053    -0.010980    0.013984   -0.002791  
      4.835174  2.070172  6.204451    -0.010980    0.013984    0.002791  
      8.248836  5.895434  0.479053     0.010980    0.013984    0.002791  
      0.473837  1.755090  6.204451     0.010980    0.013984   -0.002791  
      2.199211  7.041830  0.443829     0.016862   -0.006520   -0.001478  
      6.523463  0.608693  6.169228     0.016862   -0.006520    0.001478  
      6.560548  4.433955  0.443829    -0.016862   -0.006520    0.001478  
      2.162126  3.216569  6.169228    -0.016862   -0.006520   -0.001478  
      4.959438  4.934854  3.060318    -0.002728   -0.002651   -0.002676  
      3.763236  2.715669  8.785716    -0.002728   -0.002651    0.002676  
      0.598101  6.540931  3.060318     0.002728   -0.002651    0.002676  
      8.124573  1.109593  8.785716     0.002728   -0.002651   -0.002676  
      4.399996  4.877379  5.220957    -0.006299   -0.003082    0.010256  
      4.322678  2.773144 10.946356    -0.006299   -0.003082   -0.010256  
      0.038659  6.598406  5.220957     0.006299   -0.003082   -0.010256  
      8.684015  1.052118 10.946356     0.006299   -0.003082    0.010256  
      2.372443  2.124064  1.739431     0.012722   -0.002819   -0.009142  
      6.350230  5.526460  7.464830     0.012722   -0.002819    0.009142  
      6.733780  1.701198  1.739431    -0.012722   -0.002819    0.009142  
      1.988894  5.949326  7.464830    -0.012722   -0.002819   -0.009142  
      2.811679  6.048306  0.951557     0.000727    0.001403    0.008248  
      5.910995  1.602218  6.676955     0.000727    0.001403   -0.008248  
      7.173016  5.427480  0.951557    -0.000727    0.001403   -0.008248  
      1.549658  2.223044  6.676955    -0.000727    0.001403    0.008248  
      4.707181  4.302981  4.136493     0.003872    0.003499   -0.015112  
      4.015493  3.347543  9.861892     0.003872    0.003499    0.015112  
      0.345844  7.172805  4.136493    -0.003872    0.003499    0.015112  
      8.376830  0.477719  9.861892    -0.003872    0.003499   -0.015112  
      2.988324  1.397349  1.170667     0.002018   -0.005350    0.001151  
      5.734350  6.253175  6.896065     0.002018   -0.005350   -0.001151  
      7.349660  2.427913  1.170667    -0.002018   -0.005350   -0.001151  
      1.373013  5.222611  6.896065    -0.002018   -0.005350    0.001151  
      2.377273  5.572050  1.853153    -0.008725   -0.010359   -0.006808  
      6.345400  2.078474  7.578551    -0.008725   -0.010359    0.006808  
      6.738610  5.903736  1.853153     0.008725   -0.010359    0.006808  
      1.984064  1.746788  7.578551     0.008725   -0.010359   -0.006808  
      4.762692  3.195889  4.114365     0.005461    0.001183    0.008417  
      3.959981  4.454636  9.839763     0.005461    0.001183   -0.008417  
      0.401355  0.629373  4.114365    -0.005461    0.001183   -0.008417  
      8.321318  7.021150  9.839763    -0.005461    0.001183    0.008417  
      0.716092  4.851590  3.463003    -0.010922   -0.017269   -0.085595  
      8.006581  2.798934  9.188402    -0.010922   -0.017269    0.085595  
      5.077429  6.624195  3.463003     0.010922   -0.017269    0.085595  
      3.645245  1.026328  9.188402     0.010922   -0.017269   -0.085595  
      0.741173  3.152472  3.130741    -0.150031   -0.034782   -0.000391  
      7.981501  4.498052  8.856139    -0.150031   -0.034782    0.000391  
      5.102510  0.672790  3.130741     0.150031   -0.034782    0.000391  
      3.620164  6.977734  8.856139     0.150031   -0.034782   -0.000391  
      1.385738  3.727029  4.604545     0.147129   -0.023888   -0.119821  
      7.336936  3.923495 10.329944     0.147129   -0.023888    0.119821  
      5.747075  0.098233  4.604545    -0.147129   -0.023888    0.119821  
      2.975599  7.552291 10.329944    -0.147129   -0.023888   -0.119821  
      7.950181  4.680417  4.997469    -0.273459    0.002787   -0.044925  
      0.772493  2.970107 10.722868    -0.273459    0.002787    0.044925  
      3.588844  6.795369  4.997469     0.273459    0.002787    0.044925  
      5.133830  0.855155 10.722868     0.273459    0.002787   -0.044925  
      8.132399  3.031491  5.173692    -0.177601   -0.087322   -0.069378  
      0.590274  4.619033 10.899090    -0.177601   -0.087322    0.069378  
      3.771062  0.793771  5.173692     0.177601   -0.087322    0.069378  
      4.951611  6.856753 10.899090     0.177601   -0.087322   -0.069378  
      0.630904  3.881737  3.882366     0.193995    0.023887   -0.039846  
      8.091770  3.768787  9.607764     0.193995    0.023887    0.039846  
      4.992241  7.594049  3.882366    -0.193995    0.023887    0.039846  
      3.730432  0.056475  9.607764    -0.193995    0.023887   -0.039846  
      8.045811  3.792551  4.477018    -0.074320    0.015270    0.117206  
      0.676863  3.857973 10.202416    -0.074320    0.015270   -0.117206  
      3.684474  0.032711  4.477018     0.074320    0.015270   -0.117206  
      5.038200  7.617813 10.202416     0.074320    0.015270    0.117206  
      4.723729  3.820327  1.265207     0.005665    0.000332    0.003216  
      3.998945  3.830197  6.990605     0.005665    0.000332   -0.003216  
      0.362392  0.004935  1.265207    -0.005665    0.000332   -0.003216  
      8.360281  7.645589  6.990605    -0.005665    0.000332    0.003216  

  98 f  =   34.567382 THz   217.193268 2PiTHz 1153.043720 cm-1   142.959253 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.009153    0.010172    0.000397  
      5.851736  4.410083  7.778322    -0.009153   -0.010172    0.000397  
      7.232275  0.584821  2.052923    -0.009153    0.010172   -0.000397  
      1.490399  7.065702  7.778322     0.009153   -0.010172   -0.000397  
      1.178486  1.789068  2.037196    -0.016090   -0.010480    0.000566  
      7.544188  5.861456  7.762595     0.016090    0.010480    0.000566  
      5.539823  2.036194  2.037196     0.016090   -0.010480   -0.000566  
      3.182851  5.614330  7.762595    -0.016090    0.010480   -0.000566  
      3.887500  5.580352  0.479053    -0.011971    0.015098   -0.001154  
      4.835174  2.070172  6.204451     0.011971   -0.015098   -0.001154  
      8.248836  5.895434  0.479053     0.011971    0.015098    0.001154  
      0.473837  1.755090  6.204451    -0.011971   -0.015098    0.001154  
      2.199211  7.041830  0.443829     0.018238   -0.005298   -0.003672  
      6.523463  0.608693  6.169228    -0.018238    0.005298   -0.003672  
      6.560548  4.433955  0.443829    -0.018238   -0.005298    0.003672  
      2.162126  3.216569  6.169228     0.018238    0.005298    0.003672  
      4.959438  4.934854  3.060318     0.002170    0.002910    0.000061  
      3.763236  2.715669  8.785716    -0.002170   -0.002910    0.000061  
      0.598101  6.540931  3.060318    -0.002170    0.002910   -0.000061  
      8.124573  1.109593  8.785716     0.002170   -0.002910   -0.000061  
      4.399996  4.877379  5.220957     0.005746    0.002374   -0.008368  
      4.322678  2.773144 10.946356    -0.005746   -0.002374   -0.008368  
      0.038659  6.598406  5.220957    -0.005746    0.002374    0.008368  
      8.684015  1.052118 10.946356     0.005746   -0.002374    0.008368  
      2.372443  2.124064  1.739431     0.003149    0.003578   -0.001488  
      6.350230  5.526460  7.464830    -0.003149   -0.003578   -0.001488  
      6.733780  1.701198  1.739431    -0.003149    0.003578    0.001488  
      1.988894  5.949326  7.464830     0.003149   -0.003578    0.001488  
      2.811679  6.048306  0.951557     0.000989   -0.002674    0.006723  
      5.910995  1.602218  6.676955    -0.000989    0.002674    0.006723  
      7.173016  5.427480  0.951557    -0.000989   -0.002674   -0.006723  
      1.549658  2.223044  6.676955     0.000989    0.002674   -0.006723  
      4.707181  4.302981  4.136493    -0.003685   -0.003315    0.014142  
      4.015493  3.347543  9.861892     0.003685    0.003315    0.014142  
      0.345844  7.172805  4.136493     0.003685   -0.003315   -0.014142  
      8.376830  0.477719  9.861892    -0.003685    0.003315   -0.014142  
      2.988324  1.397349  1.170667     0.002706   -0.002736    0.006610  
      5.734350  6.253175  6.896065    -0.002706    0.002736    0.006610  
      7.349660  2.427913  1.170667    -0.002706   -0.002736   -0.006610  
      1.373013  5.222611  6.896065     0.002706    0.002736   -0.006610  
      2.377273  5.572050  1.853153    -0.003210   -0.008661   -0.002897  
      6.345400  2.078474  7.578551     0.003210    0.008661   -0.002897  
      6.738610  5.903736  1.853153     0.003210   -0.008661    0.002897  
      1.984064  1.746788  7.578551    -0.003210    0.008661    0.002897  
      4.762692  3.195889  4.114365    -0.006514   -0.001144   -0.005462  
      3.959981  4.454636  9.839763     0.006514    0.001144   -0.005462  
      0.401355  0.629373  4.114365     0.006514   -0.001144    0.005462  
      8.321318  7.021150  9.839763    -0.006514    0.001144    0.005462  
      0.716092  4.851590  3.463003     0.040617    0.011320    0.075020  
      8.006581  2.798934  9.188402    -0.040617   -0.011320    0.075020  
      5.077429  6.624195  3.463003    -0.040617    0.011320   -0.075020  
      3.645245  1.026328  9.188402     0.040617   -0.011320   -0.075020  
      0.741173  3.152472  3.130741     0.131675    0.019126    0.015433  
      7.981501  4.498052  8.856139    -0.131675   -0.019126    0.015433  
      5.102510  0.672790  3.130741    -0.131675    0.019126   -0.015433  
      3.620164  6.977734  8.856139     0.131675   -0.019126   -0.015433  
      1.385738  3.727029  4.604545    -0.154819    0.008322    0.122101  
      7.336936  3.923495 10.329944     0.154819   -0.008322    0.122101  
      5.747075  0.098233  4.604545     0.154819    0.008322   -0.122101  
      2.975599  7.552291 10.329944    -0.154819   -0.008322   -0.122101  
      7.950181  4.680417  4.997469     0.253012   -0.009810    0.050762  
      0.772493  2.970107 10.722868    -0.253012    0.009810    0.050762  
      3.588844  6.795369  4.997469    -0.253012   -0.009810   -0.050762  
      5.133830  0.855155 10.722868     0.253012    0.009810   -0.050762  
      8.132399  3.031491  5.173692     0.200074    0.085151    0.064186  
      0.590274  4.619033 10.899090    -0.200074   -0.085151    0.064186  
      3.771062  0.793771  5.173692    -0.200074    0.085151   -0.064186  
      4.951611  6.856753 10.899090     0.200074   -0.085151   -0.064186  
      0.630904  3.881737  3.882366    -0.205288   -0.012619    0.041809  
      8.091770  3.768787  9.607764     0.205288    0.012619    0.041809  
      4.992241  7.594049  3.882366     0.205288   -0.012619   -0.041809  
      3.730432  0.056475  9.607764    -0.205288    0.012619   -0.041809  
      8.045811  3.792551  4.477018     0.082481   -0.013215   -0.120903  
      0.676863  3.857973 10.202416    -0.082481    0.013215   -0.120903  
      3.684474  0.032711  4.477018    -0.082481   -0.013215    0.120903  
      5.038200  7.617813 10.202416     0.082481    0.013215    0.120903  
      4.723729  3.820327  1.265207     0.004059   -0.000759   -0.000002  
      3.998945  3.830197  6.990605    -0.004059    0.000759   -0.000002  
      0.362392  0.004935  1.265207    -0.004059   -0.000759    0.000002  
      8.360281  7.645589  6.990605     0.004059    0.000759    0.000002  

  99 f  =   34.514906 THz   216.863550 2PiTHz 1151.293301 cm-1   142.742228 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.010180   -0.010053   -0.001848  
      5.851736  4.410083  7.778322    -0.010180   -0.010053    0.001848  
      7.232275  0.584821  2.052923    -0.010180    0.010053   -0.001848  
      1.490399  7.065702  7.778322    -0.010180    0.010053    0.001848  
      1.178486  1.789068  2.037196     0.012643    0.007512    0.001344  
      7.544188  5.861456  7.762595     0.012643    0.007512   -0.001344  
      5.539823  2.036194  2.037196     0.012643   -0.007512    0.001344  
      3.182851  5.614330  7.762595     0.012643   -0.007512   -0.001344  
      3.887500  5.580352  0.479053     0.004613   -0.015273    0.000985  
      4.835174  2.070172  6.204451     0.004613   -0.015273   -0.000985  
      8.248836  5.895434  0.479053     0.004613    0.015273    0.000985  
      0.473837  1.755090  6.204451     0.004613    0.015273   -0.000985  
      2.199211  7.041830  0.443829    -0.014052   -0.002197    0.001724  
      6.523463  0.608693  6.169228    -0.014052   -0.002197   -0.001724  
      6.560548  4.433955  0.443829    -0.014052    0.002197    0.001724  
      2.162126  3.216569  6.169228    -0.014052    0.002197   -0.001724  
      4.959438  4.934854  3.060318     0.001816    0.001407    0.000434  
      3.763236  2.715669  8.785716     0.001816    0.001407   -0.000434  
      0.598101  6.540931  3.060318     0.001816   -0.001407    0.000434  
      8.124573  1.109593  8.785716     0.001816   -0.001407   -0.000434  
      4.399996  4.877379  5.220957     0.002354    0.002752   -0.005334  
      4.322678  2.773144 10.946356     0.002354    0.002752    0.005334  
      0.038659  6.598406  5.220957     0.002354   -0.002752   -0.005334  
      8.684015  1.052118 10.946356     0.002354   -0.002752    0.005334  
      2.372443  2.124064  1.739431     0.004507    0.000309    0.000559  
      6.350230  5.526460  7.464830     0.004507    0.000309   -0.000559  
      6.733780  1.701198  1.739431     0.004507   -0.000309    0.000559  
      1.988894  5.949326  7.464830     0.004507   -0.000309   -0.000559  
      2.811679  6.048306  0.951557     0.001531    0.011801   -0.003605  
      5.910995  1.602218  6.676955     0.001531    0.011801    0.003605  
      7.173016  5.427480  0.951557     0.001531   -0.011801   -0.003605  
      1.549658  2.223044  6.676955     0.001531   -0.011801    0.003605  
      4.707181  4.302981  4.136493     0.000714   -0.002146    0.015683  
      4.015493  3.347543  9.861892     0.000714   -0.002146   -0.015683  
      0.345844  7.172805  4.136493     0.000714    0.002146    0.015683  
      8.376830  0.477719  9.861892     0.000714    0.002146   -0.015683  
      2.988324  1.397349  1.170667    -0.003595   -0.000637   -0.003917  
      5.734350  6.253175  6.896065    -0.003595   -0.000637    0.003917  
      7.349660  2.427913  1.170667    -0.003595    0.000637   -0.003917  
      1.373013  5.222611  6.896065    -0.003595    0.000637    0.003917  
      2.377273  5.572050  1.853153     0.004804    0.002112   -0.000894  
      6.345400  2.078474  7.578551     0.004804    0.002112    0.000894  
      6.738610  5.903736  1.853153     0.004804   -0.002112   -0.000894  
      1.984064  1.746788  7.578551     0.004804   -0.002112    0.000894  
      4.762692  3.195889  4.114365    -0.006744   -0.001559   -0.009304  
      3.959981  4.454636  9.839763    -0.006744   -0.001559    0.009304  
      0.401355  0.629373  4.114365    -0.006744    0.001559   -0.009304  
      8.321318  7.021150  9.839763    -0.006744    0.001559    0.009304  
      0.716092  4.851590  3.463003    -0.046324   -0.008182   -0.068092  
      8.006581  2.798934  9.188402    -0.046324   -0.008182    0.068092  
      5.077429  6.624195  3.463003    -0.046324    0.008182   -0.068092  
      3.645245  1.026328  9.188402    -0.046324    0.008182    0.068092  
      0.741173  3.152472  3.130741    -0.117975   -0.013897   -0.022605  
      7.981501  4.498052  8.856139    -0.117975   -0.013897    0.022605  
      5.102510  0.672790  3.130741    -0.117975    0.013897   -0.022605  
      3.620164  6.977734  8.856139    -0.117975    0.013897    0.022605  
      1.385738  3.727029  4.604545     0.154328   -0.004560   -0.121613  
      7.336936  3.923495 10.329944     0.154328   -0.004560    0.121613  
      5.747075  0.098233  4.604545     0.154328    0.004560   -0.121613  
      2.975599  7.552291 10.329944     0.154328    0.004560    0.121613  
      7.950181  4.680417  4.997469    -0.249542    0.011721   -0.051985  
      0.772493  2.970107 10.722868    -0.249542    0.011721    0.051985  
      3.588844  6.795369  4.997469    -0.249542   -0.011721   -0.051985  
      5.133830  0.855155 10.722868    -0.249542   -0.011721    0.051985  
      8.132399  3.031491  5.173692    -0.209990   -0.083987   -0.061102  
      0.590274  4.619033 10.899090    -0.209990   -0.083987    0.061102  
      3.771062  0.793771  5.173692    -0.209990    0.083987   -0.061102  
      4.951611  6.856753 10.899090    -0.209990    0.083987    0.061102  
      0.630904  3.881737  3.882366     0.207398    0.010492   -0.046944  
      8.091770  3.768787  9.607764     0.207398    0.010492    0.046944  
      4.992241  7.594049  3.882366     0.207398   -0.010492   -0.046944  
      3.730432  0.056475  9.607764     0.207398   -0.010492    0.046944  
      8.045811  3.792551  4.477018    -0.083703    0.013510    0.125818  
      0.676863  3.857973 10.202416    -0.083703    0.013510   -0.125818  
      3.684474  0.032711  4.477018    -0.083703   -0.013510    0.125818  
      5.038200  7.617813 10.202416    -0.083703   -0.013510   -0.125818  
      4.723729  3.820327  1.265207     0.002002    0.002001   -0.000601  
      3.998945  3.830197  6.990605     0.002002    0.002001    0.000601  
      0.362392  0.004935  1.265207     0.002002   -0.002001   -0.000601  
      8.360281  7.645589  6.990605     0.002002   -0.002001    0.000601  

 100 f  =   34.461497 THz   216.527970 2PiTHz 1149.511761 cm-1   142.521345 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.001326   -0.002165   -0.003099  
      5.851736  4.410083  7.778322    -0.001326    0.002165   -0.003099  
      7.232275  0.584821  2.052923     0.001326    0.002165   -0.003099  
      1.490399  7.065702  7.778322    -0.001326   -0.002165   -0.003099  
      1.178486  1.789068  2.037196    -0.002848   -0.002126   -0.003296  
      7.544188  5.861456  7.762595     0.002848    0.002126   -0.003296  
      5.539823  2.036194  2.037196    -0.002848    0.002126   -0.003296  
      3.182851  5.614330  7.762595     0.002848   -0.002126   -0.003296  
      3.887500  5.580352  0.479053     0.009371   -0.016208    0.000076  
      4.835174  2.070172  6.204451    -0.009371    0.016208    0.000076  
      8.248836  5.895434  0.479053     0.009371    0.016208    0.000076  
      0.473837  1.755090  6.204451    -0.009371   -0.016208    0.000076  
      2.199211  7.041830  0.443829    -0.017067    0.002377    0.000267  
      6.523463  0.608693  6.169228     0.017067   -0.002377    0.000267  
      6.560548  4.433955  0.443829    -0.017067   -0.002377    0.000267  
      2.162126  3.216569  6.169228     0.017067    0.002377    0.000267  
      4.959438  4.934854  3.060318    -0.000489    0.001190   -0.002964  
      3.763236  2.715669  8.785716     0.000489   -0.001190   -0.002964  
      0.598101  6.540931  3.060318    -0.000489   -0.001190   -0.002964  
      8.124573  1.109593  8.785716     0.000489    0.001190   -0.002964  
      4.399996  4.877379  5.220957    -0.002479   -0.002622    0.006747  
      4.322678  2.773144 10.946356     0.002479    0.002622    0.006747  
      0.038659  6.598406  5.220957    -0.002479    0.002622    0.006747  
      8.684015  1.052118 10.946356     0.002479   -0.002622    0.006747  
      2.372443  2.124064  1.739431    -0.002562    0.001403    0.009208  
      6.350230  5.526460  7.464830     0.002562   -0.001403    0.009208  
      6.733780  1.701198  1.739431    -0.002562   -0.001403    0.009208  
      1.988894  5.949326  7.464830     0.002562    0.001403    0.009208  
      2.811679  6.048306  0.951557     0.000607    0.007863   -0.002226  
      5.910995  1.602218  6.676955    -0.000607   -0.007863   -0.002226  
      7.173016  5.427480  0.951557     0.000607   -0.007863   -0.002226  
      1.549658  2.223044  6.676955    -0.000607    0.007863   -0.002226  
      4.707181  4.302981  4.136493    -0.002620   -0.001087   -0.010846  
      4.015493  3.347543  9.861892     0.002620    0.001087   -0.010846  
      0.345844  7.172805  4.136493    -0.002620    0.001087   -0.010846  
      8.376830  0.477719  9.861892     0.002620   -0.001087   -0.010846  
      2.988324  1.397349  1.170667    -0.001706    0.007038   -0.004969  
      5.734350  6.253175  6.896065     0.001706   -0.007038   -0.004969  
      7.349660  2.427913  1.170667    -0.001706   -0.007038   -0.004969  
      1.373013  5.222611  6.896065     0.001706    0.007038   -0.004969  
      2.377273  5.572050  1.853153     0.004495    0.004328    0.001233  
      6.345400  2.078474  7.578551    -0.004495   -0.004328    0.001233  
      6.738610  5.903736  1.853153     0.004495   -0.004328    0.001233  
      1.984064  1.746788  7.578551    -0.004495    0.004328    0.001233  
      4.762692  3.195889  4.114365     0.007422    0.000806    0.008684  
      3.959981  4.454636  9.839763    -0.007422   -0.000806    0.008684  
      0.401355  0.629373  4.114365     0.007422   -0.000806    0.008684  
      8.321318  7.021150  9.839763    -0.007422    0.000806    0.008684  
      0.716092  4.851590  3.463003     0.038399    0.011231    0.074367  
      8.006581  2.798934  9.188402    -0.038399   -0.011231    0.074367  
      5.077429  6.624195  3.463003     0.038399   -0.011231    0.074367  
      3.645245  1.026328  9.188402    -0.038399    0.011231    0.074367  
      0.741173  3.152472  3.130741     0.125307    0.016904    0.019257  
      7.981501  4.498052  8.856139    -0.125307   -0.016904    0.019257  
      5.102510  0.672790  3.130741     0.125307   -0.016904    0.019257  
      3.620164  6.977734  8.856139    -0.125307    0.016904    0.019257  
      1.385738  3.727029  4.604545    -0.152292    0.008958    0.119575  
      7.336936  3.923495 10.329944     0.152292   -0.008958    0.119575  
      5.747075  0.098233  4.604545    -0.152292   -0.008958    0.119575  
      2.975599  7.552291 10.329944     0.152292    0.008958    0.119575  
      7.950181  4.680417  4.997469     0.253180   -0.009613    0.049220  
      0.772493  2.970107 10.722868    -0.253180    0.009613    0.049220  
      3.588844  6.795369  4.997469     0.253180    0.009613    0.049220  
      5.133830  0.855155 10.722868    -0.253180   -0.009613    0.049220  
      8.132399  3.031491  5.173692     0.201742    0.084383    0.062253  
      0.590274  4.619033 10.899090    -0.201742   -0.084383    0.062253  
      3.771062  0.793771  5.173692     0.201742   -0.084383    0.062253  
      4.951611  6.856753 10.899090    -0.201742    0.084383    0.062253  
      0.630904  3.881737  3.882366    -0.209493   -0.013975    0.044959  
      8.091770  3.768787  9.607764     0.209493    0.013975    0.044959  
      4.992241  7.594049  3.882366    -0.209493    0.013975    0.044959  
      3.730432  0.056475  9.607764     0.209493   -0.013975    0.044959  
      8.045811  3.792551  4.477018     0.086676   -0.013180   -0.124668  
      0.676863  3.857973 10.202416    -0.086676    0.013180   -0.124668  
      3.684474  0.032711  4.477018     0.086676    0.013180   -0.124668  
      5.038200  7.617813 10.202416    -0.086676   -0.013180   -0.124668  
      4.723729  3.820327  1.265207     0.000878    0.001354   -0.001442  
      3.998945  3.830197  6.990605    -0.000878   -0.001354   -0.001442  
      0.362392  0.004935  1.265207     0.000878   -0.001354   -0.001442  
      8.360281  7.645589  6.990605    -0.000878    0.001354   -0.001442  

 101 f  =   31.054052 THz   195.118361 2PiTHz 1035.851631 cm-1   128.429280 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.023199    0.033673   -0.073571  
      5.851736  4.410083  7.778322     0.023199   -0.033673   -0.073571  
      7.232275  0.584821  2.052923     0.023199    0.033673    0.073571  
      1.490399  7.065702  7.778322    -0.023199   -0.033673    0.073571  
      1.178486  1.789068  2.037196    -0.031969    0.028394   -0.070058  
      7.544188  5.861456  7.762595     0.031969   -0.028394   -0.070058  
      5.539823  2.036194  2.037196     0.031969    0.028394    0.070058  
      3.182851  5.614330  7.762595    -0.031969   -0.028394    0.070058  
      3.887500  5.580352  0.479053     0.000185    0.001577    0.000449  
      4.835174  2.070172  6.204451    -0.000185   -0.001577    0.000449  
      8.248836  5.895434  0.479053    -0.000185    0.001577   -0.000449  
      0.473837  1.755090  6.204451     0.000185   -0.001577   -0.000449  
      2.199211  7.041830  0.443829     0.002802   -0.000941    0.002474  
      6.523463  0.608693  6.169228    -0.002802    0.000941    0.002474  
      6.560548  4.433955  0.443829    -0.002802   -0.000941   -0.002474  
      2.162126  3.216569  6.169228     0.002802    0.000941   -0.002474  
      4.959438  4.934854  3.060318    -0.003604   -0.000639    0.000685  
      3.763236  2.715669  8.785716     0.003604    0.000639    0.000685  
      0.598101  6.540931  3.060318     0.003604   -0.000639   -0.000685  
      8.124573  1.109593  8.785716    -0.003604    0.000639   -0.000685  
      4.399996  4.877379  5.220957    -0.002845   -0.001059   -0.000580  
      4.322678  2.773144 10.946356     0.002845    0.001059   -0.000580  
      0.038659  6.598406  5.220957     0.002845   -0.001059    0.000580  
      8.684015  1.052118 10.946356    -0.002845    0.001059    0.000580  
      2.372443  2.124064  1.739431     0.095678   -0.114457    0.256011  
      6.350230  5.526460  7.464830    -0.095678    0.114457    0.256011  
      6.733780  1.701198  1.739431    -0.095678   -0.114457   -0.256011  
      1.988894  5.949326  7.464830     0.095678    0.114457   -0.256011  
      2.811679  6.048306  0.951557    -0.004642   -0.004558   -0.003481  
      5.910995  1.602218  6.676955     0.004642    0.004558   -0.003481  
      7.173016  5.427480  0.951557     0.004642   -0.004558    0.003481  
      1.549658  2.223044  6.676955    -0.004642    0.004558    0.003481  
      4.707181  4.302981  4.136493     0.011678    0.000351    0.000007  
      4.015493  3.347543  9.861892    -0.011678   -0.000351    0.000007  
      0.345844  7.172805  4.136493    -0.011678    0.000351   -0.000007  
      8.376830  0.477719  9.861892     0.011678   -0.000351   -0.000007  
      2.988324  1.397349  1.170667    -0.120845    0.156471   -0.329598  
      5.734350  6.253175  6.896065     0.120845   -0.156471   -0.329598  
      7.349660  2.427913  1.170667     0.120845    0.156471    0.329598  
      1.373013  5.222611  6.896065    -0.120845   -0.156471    0.329598  
      2.377273  5.572050  1.853153     0.001569    0.005752    0.004305  
      6.345400  2.078474  7.578551    -0.001569   -0.005752    0.004305  
      6.738610  5.903736  1.853153    -0.001569    0.005752   -0.004305  
      1.984064  1.746788  7.578551     0.001569   -0.005752   -0.004305  
      4.762692  3.195889  4.114365    -0.014873   -0.000628   -0.000938  
      3.959981  4.454636  9.839763     0.014873    0.000628   -0.000938  
      0.401355  0.629373  4.114365     0.014873   -0.000628    0.000938  
      8.321318  7.021150  9.839763    -0.014873    0.000628    0.000938  
      0.716092  4.851590  3.463003     0.001326    0.002112    0.006004  
      8.006581  2.798934  9.188402    -0.001326   -0.002112    0.006004  
      5.077429  6.624195  3.463003    -0.001326    0.002112   -0.006004  
      3.645245  1.026328  9.188402     0.001326   -0.002112   -0.006004  
      0.741173  3.152472  3.130741    -0.000982    0.001409   -0.001105  
      7.981501  4.498052  8.856139     0.000982   -0.001409   -0.001105  
      5.102510  0.672790  3.130741     0.000982    0.001409    0.001105  
      3.620164  6.977734  8.856139    -0.000982   -0.001409    0.001105  
      1.385738  3.727029  4.604545    -0.001727   -0.001525   -0.000230  
      7.336936  3.923495 10.329944     0.001727    0.001525   -0.000230  
      5.747075  0.098233  4.604545     0.001727   -0.001525    0.000230  
      2.975599  7.552291 10.329944    -0.001727    0.001525    0.000230  
      7.950181  4.680417  4.997469     0.000672    0.000835   -0.003302  
      0.772493  2.970107 10.722868    -0.000672   -0.000835   -0.003302  
      3.588844  6.795369  4.997469    -0.000672    0.000835    0.003302  
      5.133830  0.855155 10.722868     0.000672   -0.000835    0.003302  
      8.132399  3.031491  5.173692     0.001126    0.002194    0.001941  
      0.590274  4.619033 10.899090    -0.001126   -0.002194    0.001941  
      3.771062  0.793771  5.173692    -0.001126    0.002194   -0.001941  
      4.951611  6.856753 10.899090     0.001126   -0.002194   -0.001941  
      0.630904  3.881737  3.882366    -0.005553   -0.001572   -0.000875  
      8.091770  3.768787  9.607764     0.005553    0.001572   -0.000875  
      4.992241  7.594049  3.882366     0.005553   -0.001572    0.000875  
      3.730432  0.056475  9.607764    -0.005553    0.001572    0.000875  
      8.045811  3.792551  4.477018     0.005754   -0.002113   -0.002761  
      0.676863  3.857973 10.202416    -0.005754    0.002113   -0.002761  
      3.684474  0.032711  4.477018    -0.005754   -0.002113    0.002761  
      5.038200  7.617813 10.202416     0.005754    0.002113    0.002761  
      4.723729  3.820327  1.265207    -0.000168    0.000139    0.000135  
      3.998945  3.830197  6.990605     0.000168   -0.000139    0.000135  
      0.362392  0.004935  1.265207     0.000168    0.000139   -0.000135  
      8.360281  7.645589  6.990605    -0.000168   -0.000139   -0.000135  

 102 f  =   31.049034 THz   195.086835 2PiTHz 1035.684266 cm-1   128.408530 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.022897   -0.033440    0.073284  
      5.851736  4.410083  7.778322     0.022897   -0.033440   -0.073284  
      7.232275  0.584821  2.052923    -0.022897   -0.033440   -0.073284  
      1.490399  7.065702  7.778322    -0.022897   -0.033440    0.073284  
      1.178486  1.789068  2.037196     0.032633   -0.027908    0.070154  
      7.544188  5.861456  7.762595     0.032633   -0.027908   -0.070154  
      5.539823  2.036194  2.037196    -0.032633   -0.027908   -0.070154  
      3.182851  5.614330  7.762595    -0.032633   -0.027908    0.070154  
      3.887500  5.580352  0.479053    -0.000357   -0.001828   -0.001343  
      4.835174  2.070172  6.204451    -0.000357   -0.001828    0.001343  
      8.248836  5.895434  0.479053     0.000357   -0.001828    0.001343  
      0.473837  1.755090  6.204451     0.000357   -0.001828   -0.001343  
      2.199211  7.041830  0.443829    -0.002973   -0.000073   -0.002618  
      6.523463  0.608693  6.169228    -0.002973   -0.000073    0.002618  
      6.560548  4.433955  0.443829     0.002973   -0.000073    0.002618  
      2.162126  3.216569  6.169228     0.002973   -0.000073   -0.002618  
      4.959438  4.934854  3.060318     0.007486    0.000357    0.001813  
      3.763236  2.715669  8.785716     0.007486    0.000357   -0.001813  
      0.598101  6.540931  3.060318    -0.007486    0.000357   -0.001813  
      8.124573  1.109593  8.785716    -0.007486    0.000357    0.001813  
      4.399996  4.877379  5.220957     0.007690    0.000137    0.003118  
      4.322678  2.773144 10.946356     0.007690    0.000137   -0.003118  
      0.038659  6.598406  5.220957    -0.007690    0.000137   -0.003118  
      8.684015  1.052118 10.946356    -0.007690    0.000137    0.003118  
      2.372443  2.124064  1.739431    -0.096414    0.113615   -0.254996  
      6.350230  5.526460  7.464830    -0.096414    0.113615    0.254996  
      6.733780  1.701198  1.739431     0.096414    0.113615    0.254996  
      1.988894  5.949326  7.464830     0.096414    0.113615   -0.254996  
      2.811679  6.048306  0.951557     0.004689    0.005643    0.004893  
      5.910995  1.602218  6.676955     0.004689    0.005643   -0.004893  
      7.173016  5.427480  0.951557    -0.004689    0.005643   -0.004893  
      1.549658  2.223044  6.676955    -0.004689    0.005643    0.004893  
      4.707181  4.302981  4.136493    -0.026134   -0.001507   -0.008198  
      4.015493  3.347543  9.861892    -0.026134   -0.001507    0.008198  
      0.345844  7.172805  4.136493     0.026134   -0.001507    0.008198  
      8.376830  0.477719  9.861892     0.026134   -0.001507   -0.008198  
      2.988324  1.397349  1.170667     0.120208   -0.155856    0.328348  
      5.734350  6.253175  6.896065     0.120208   -0.155856   -0.328348  
      7.349660  2.427913  1.170667    -0.120208   -0.155856   -0.328348  
      1.373013  5.222611  6.896065    -0.120208   -0.155856    0.328348  
      2.377273  5.572050  1.853153    -0.003001   -0.005839   -0.004785  
      6.345400  2.078474  7.578551    -0.003001   -0.005839    0.004785  
      6.738610  5.903736  1.853153     0.003001   -0.005839    0.004785  
      1.984064  1.746788  7.578551     0.003001   -0.005839   -0.004785  
      4.762692  3.195889  4.114365     0.034579    0.001448    0.007987  
      3.959981  4.454636  9.839763     0.034579    0.001448   -0.007987  
      0.401355  0.629373  4.114365    -0.034579    0.001448   -0.007987  
      8.321318  7.021150  9.839763    -0.034579    0.001448    0.007987  
      0.716092  4.851590  3.463003    -0.003712   -0.000055    0.001718  
      8.006581  2.798934  9.188402    -0.003712   -0.000055   -0.001718  
      5.077429  6.624195  3.463003     0.003712   -0.000055   -0.001718  
      3.645245  1.026328  9.188402     0.003712   -0.000055    0.001718  
      0.741173  3.152472  3.130741     0.002063    0.003333   -0.003478  
      7.981501  4.498052  8.856139     0.002063    0.003333    0.003478  
      5.102510  0.672790  3.130741    -0.002063    0.003333    0.003478  
      3.620164  6.977734  8.856139    -0.002063    0.003333   -0.003478  
      1.385738  3.727029  4.604545    -0.001828    0.005018    0.002356  
      7.336936  3.923495 10.329944    -0.001828    0.005018   -0.002356  
      5.747075  0.098233  4.604545     0.001828    0.005018   -0.002356  
      2.975599  7.552291 10.329944     0.001828    0.005018    0.002356  
      7.950181  4.680417  4.997469     0.002985    0.000499    0.000305  
      0.772493  2.970107 10.722868     0.002985    0.000499   -0.000305  
      3.588844  6.795369  4.997469    -0.002985    0.000499   -0.000305  
      5.133830  0.855155 10.722868    -0.002985    0.000499    0.000305  
      8.132399  3.031491  5.173692    -0.001964    0.000621    0.000021  
      0.590274  4.619033 10.899090    -0.001964    0.000621   -0.000021  
      3.771062  0.793771  5.173692     0.001964    0.000621   -0.000021  
      4.951611  6.856753 10.899090     0.001964    0.000621    0.000021  
      0.630904  3.881737  3.882366    -0.003326   -0.004033    0.000773  
      8.091770  3.768787  9.607764    -0.003326   -0.004033   -0.000773  
      4.992241  7.594049  3.882366     0.003326   -0.004033   -0.000773  
      3.730432  0.056475  9.607764     0.003326   -0.004033    0.000773  
      8.045811  3.792551  4.477018     0.003299    0.001464   -0.000995  
      0.676863  3.857973 10.202416     0.003299    0.001464    0.000995  
      3.684474  0.032711  4.477018    -0.003299    0.001464    0.000995  
      5.038200  7.617813 10.202416    -0.003299    0.001464   -0.000995  
      4.723729  3.820327  1.265207     0.000371    0.000602    0.000347  
      3.998945  3.830197  6.990605     0.000371    0.000602   -0.000347  
      0.362392  0.004935  1.265207    -0.000371    0.000602   -0.000347  
      8.360281  7.645589  6.990605    -0.000371    0.000602    0.000347  

 103 f  =   31.016425 THz   194.881944 2PiTHz 1034.596534 cm-1   128.273668 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.023681    0.033810   -0.073557  
      5.851736  4.410083  7.778322     0.023681   -0.033810   -0.073557  
      7.232275  0.584821  2.052923    -0.023681   -0.033810   -0.073557  
      1.490399  7.065702  7.778322     0.023681    0.033810   -0.073557  
      1.178486  1.789068  2.037196    -0.030967    0.029905   -0.071622  
      7.544188  5.861456  7.762595     0.030967   -0.029905   -0.071622  
      5.539823  2.036194  2.037196    -0.030967   -0.029905   -0.071622  
      3.182851  5.614330  7.762595     0.030967    0.029905   -0.071622  
      3.887500  5.580352  0.479053     0.000230    0.001689    0.000885  
      4.835174  2.070172  6.204451    -0.000230   -0.001689    0.000885  
      8.248836  5.895434  0.479053     0.000230   -0.001689    0.000885  
      0.473837  1.755090  6.204451    -0.000230    0.001689    0.000885  
      2.199211  7.041830  0.443829     0.003063   -0.000024    0.002465  
      6.523463  0.608693  6.169228    -0.003063    0.000024    0.002465  
      6.560548  4.433955  0.443829     0.003063    0.000024    0.002465  
      2.162126  3.216569  6.169228    -0.003063   -0.000024    0.002465  
      4.959438  4.934854  3.060318    -0.001089    0.000139    0.000582  
      3.763236  2.715669  8.785716     0.001089   -0.000139    0.000582  
      0.598101  6.540931  3.060318    -0.001089   -0.000139    0.000582  
      8.124573  1.109593  8.785716     0.001089    0.000139    0.000582  
      4.399996  4.877379  5.220957    -0.000426   -0.000558    0.000890  
      4.322678  2.773144 10.946356     0.000426    0.000558    0.000890  
      0.038659  6.598406  5.220957    -0.000426    0.000558    0.000890  
      8.684015  1.052118 10.946356     0.000426   -0.000558    0.000890  
      2.372443  2.124064  1.739431     0.095902   -0.115245    0.255908  
      6.350230  5.526460  7.464830    -0.095902    0.115245    0.255908  
      6.733780  1.701198  1.739431     0.095902    0.115245    0.255908  
      1.988894  5.949326  7.464830    -0.095902   -0.115245    0.255908  
      2.811679  6.048306  0.951557    -0.004401   -0.005396   -0.003807  
      5.910995  1.602218  6.676955     0.004401    0.005396   -0.003807  
      7.173016  5.427480  0.951557    -0.004401    0.005396   -0.003807  
      1.549658  2.223044  6.676955     0.004401   -0.005396   -0.003807  
      4.707181  4.302981  4.136493     0.001527   -0.000348   -0.000506  
      4.015493  3.347543  9.861892    -0.001527    0.000348   -0.000506  
      0.345844  7.172805  4.136493     0.001527    0.000348   -0.000506  
      8.376830  0.477719  9.861892    -0.001527   -0.000348   -0.000506  
      2.988324  1.397349  1.170667    -0.121290    0.155382   -0.329530  
      5.734350  6.253175  6.896065     0.121290   -0.155382   -0.329530  
      7.349660  2.427913  1.170667    -0.121290   -0.155382   -0.329530  
      1.373013  5.222611  6.896065     0.121290    0.155382   -0.329530  
      2.377273  5.572050  1.853153     0.002090    0.005500    0.004359  
      6.345400  2.078474  7.578551    -0.002090   -0.005500    0.004359  
      6.738610  5.903736  1.853153     0.002090   -0.005500    0.004359  
      1.984064  1.746788  7.578551    -0.002090    0.005500    0.004359  
      4.762692  3.195889  4.114365    -0.000628   -0.000110    0.000288  
      3.959981  4.454636  9.839763     0.000628    0.000110    0.000288  
      0.401355  0.629373  4.114365    -0.000628    0.000110    0.000288  
      8.321318  7.021150  9.839763     0.000628   -0.000110    0.000288  
      0.716092  4.851590  3.463003     0.004987   -0.001971   -0.005768  
      8.006581  2.798934  9.188402    -0.004987    0.001971   -0.005768  
      5.077429  6.624195  3.463003     0.004987    0.001971   -0.005768  
      3.645245  1.026328  9.188402    -0.004987   -0.001971   -0.005768  
      0.741173  3.152472  3.130741    -0.005192   -0.004700    0.003900  
      7.981501  4.498052  8.856139     0.005192    0.004700    0.003900  
      5.102510  0.672790  3.130741    -0.005192    0.004700    0.003900  
      3.620164  6.977734  8.856139     0.005192   -0.004700    0.003900  
      1.385738  3.727029  4.604545     0.002093   -0.004215   -0.001210  
      7.336936  3.923495 10.329944    -0.002093    0.004215   -0.001210  
      5.747075  0.098233  4.604545     0.002093    0.004215   -0.001210  
      2.975599  7.552291 10.329944    -0.002093   -0.004215   -0.001210  
      7.950181  4.680417  4.997469    -0.008501   -0.002539    0.003860  
      0.772493  2.970107 10.722868     0.008501    0.002539    0.003860  
      3.588844  6.795369  4.997469    -0.008501    0.002539    0.003860  
      5.133830  0.855155 10.722868     0.008501   -0.002539    0.003860  
      8.132399  3.031491  5.173692     0.002401   -0.000953   -0.001179  
      0.590274  4.619033 10.899090    -0.002401    0.000953   -0.001179  
      3.771062  0.793771  5.173692     0.002401    0.000953   -0.001179  
      4.951611  6.856753 10.899090    -0.002401   -0.000953   -0.001179  
      0.630904  3.881737  3.882366     0.007423    0.004053   -0.000131  
      8.091770  3.768787  9.607764    -0.007423   -0.004053   -0.000131  
      4.992241  7.594049  3.882366     0.007423   -0.004053   -0.000131  
      3.730432  0.056475  9.607764    -0.007423    0.004053   -0.000131  
      8.045811  3.792551  4.477018    -0.004455    0.001711    0.001219  
      0.676863  3.857973 10.202416     0.004455   -0.001711    0.001219  
      3.684474  0.032711  4.477018    -0.004455   -0.001711    0.001219  
      5.038200  7.617813 10.202416     0.004455    0.001711    0.001219  
      4.723729  3.820327  1.265207    -0.000244   -0.000034    0.000990  
      3.998945  3.830197  6.990605     0.000244    0.000034    0.000990  
      0.362392  0.004935  1.265207    -0.000244    0.000034    0.000990  
      8.360281  7.645589  6.990605     0.000244   -0.000034    0.000990  

 104 f  =   31.015681 THz   194.877274 2PiTHz 1034.571739 cm-1   128.270594 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.023266   -0.034120    0.073248  
      5.851736  4.410083  7.778322     0.023266   -0.034120   -0.073248  
      7.232275  0.584821  2.052923     0.023266    0.034120    0.073248  
      1.490399  7.065702  7.778322     0.023266    0.034120   -0.073248  
      1.178486  1.789068  2.037196     0.030865   -0.029459    0.071197  
      7.544188  5.861456  7.762595     0.030865   -0.029459   -0.071197  
      5.539823  2.036194  2.037196     0.030865    0.029459    0.071197  
      3.182851  5.614330  7.762595     0.030865    0.029459   -0.071197  
      3.887500  5.580352  0.479053    -0.001361   -0.002221   -0.000692  
      4.835174  2.070172  6.204451    -0.001361   -0.002221    0.000692  
      8.248836  5.895434  0.479053    -0.001361    0.002221   -0.000692  
      0.473837  1.755090  6.204451    -0.001361    0.002221    0.000692  
      2.199211  7.041830  0.443829    -0.003236   -0.000505   -0.002303  
      6.523463  0.608693  6.169228    -0.003236   -0.000505    0.002303  
      6.560548  4.433955  0.443829    -0.003236    0.000505   -0.002303  
      2.162126  3.216569  6.169228    -0.003236    0.000505    0.002303  
      4.959438  4.934854  3.060318     0.004633   -0.000064    0.001624  
      3.763236  2.715669  8.785716     0.004633   -0.000064   -0.001624  
      0.598101  6.540931  3.060318     0.004633    0.000064    0.001624  
      8.124573  1.109593  8.785716     0.004633    0.000064   -0.001624  
      4.399996  4.877379  5.220957     0.004721   -0.001128    0.001597  
      4.322678  2.773144 10.946356     0.004721   -0.001128   -0.001597  
      0.038659  6.598406  5.220957     0.004721    0.001128    0.001597  
      8.684015  1.052118 10.946356     0.004721    0.001128   -0.001597  
      2.372443  2.124064  1.739431    -0.094918    0.114490   -0.256239  
      6.350230  5.526460  7.464830    -0.094918    0.114490    0.256239  
      6.733780  1.701198  1.739431    -0.094918   -0.114490   -0.256239  
      1.988894  5.949326  7.464830    -0.094918   -0.114490    0.256239  
      2.811679  6.048306  0.951557     0.005396    0.006959    0.004681  
      5.910995  1.602218  6.676955     0.005396    0.006959   -0.004681  
      7.173016  5.427480  0.951557     0.005396   -0.006959    0.004681  
      1.549658  2.223044  6.676955     0.005396   -0.006959   -0.004681  
      4.707181  4.302981  4.136493    -0.016349    0.000431   -0.004443  
      4.015493  3.347543  9.861892    -0.016349    0.000431    0.004443  
      0.345844  7.172805  4.136493    -0.016349   -0.000431   -0.004443  
      8.376830  0.477719  9.861892    -0.016349   -0.000431    0.004443  
      2.988324  1.397349  1.170667     0.121578   -0.155305    0.329036  
      5.734350  6.253175  6.896065     0.121578   -0.155305   -0.329036  
      7.349660  2.427913  1.170667     0.121578    0.155305    0.329036  
      1.373013  5.222611  6.896065     0.121578    0.155305   -0.329036  
      2.377273  5.572050  1.853153    -0.003016   -0.007479   -0.005962  
      6.345400  2.078474  7.578551    -0.003016   -0.007479    0.005962  
      6.738610  5.903736  1.853153    -0.003016    0.007479   -0.005962  
      1.984064  1.746788  7.578551    -0.003016    0.007479    0.005962  
      4.762692  3.195889  4.114365     0.019779    0.001059    0.007508  
      3.959981  4.454636  9.839763     0.019779    0.001059   -0.007508  
      0.401355  0.629373  4.114365     0.019779   -0.001059    0.007508  
      8.321318  7.021150  9.839763     0.019779   -0.001059   -0.007508  
      0.716092  4.851590  3.463003    -0.001173   -0.001427   -0.003366  
      8.006581  2.798934  9.188402    -0.001173   -0.001427    0.003366  
      5.077429  6.624195  3.463003    -0.001173    0.001427   -0.003366  
      3.645245  1.026328  9.188402    -0.001173    0.001427    0.003366  
      0.741173  3.152472  3.130741     0.000657   -0.001038    0.001586  
      7.981501  4.498052  8.856139     0.000657   -0.001038   -0.001586  
      5.102510  0.672790  3.130741     0.000657    0.001038    0.001586  
      3.620164  6.977734  8.856139     0.000657    0.001038   -0.001586  
      1.385738  3.727029  4.604545     0.002230   -0.000648   -0.002583  
      7.336936  3.923495 10.329944     0.002230   -0.000648    0.002583  
      5.747075  0.098233  4.604545     0.002230    0.000648   -0.002583  
      2.975599  7.552291 10.329944     0.002230    0.000648    0.002583  
      7.950181  4.680417  4.997469    -0.006446   -0.000556   -0.000927  
      0.772493  2.970107 10.722868    -0.006446   -0.000556    0.000927  
      3.588844  6.795369  4.997469    -0.006446    0.000556   -0.000927  
      5.133830  0.855155 10.722868    -0.006446    0.000556    0.000927  
      8.132399  3.031491  5.173692    -0.001372    0.000270   -0.000045  
      0.590274  4.619033 10.899090    -0.001372    0.000270    0.000045  
      3.771062  0.793771  5.173692    -0.001372   -0.000270   -0.000045  
      4.951611  6.856753 10.899090    -0.001372   -0.000270    0.000045  
      0.630904  3.881737  3.882366    -0.001913    0.000629    0.001194  
      8.091770  3.768787  9.607764    -0.001913    0.000629   -0.001194  
      4.992241  7.594049  3.882366    -0.001913   -0.000629    0.001194  
      3.730432  0.056475  9.607764    -0.001913   -0.000629   -0.001194  
      8.045811  3.792551  4.477018     0.002663    0.000659   -0.000224  
      0.676863  3.857973 10.202416     0.002663    0.000659    0.000224  
      3.684474  0.032711  4.477018     0.002663   -0.000659   -0.000224  
      5.038200  7.617813 10.202416     0.002663   -0.000659    0.000224  
      4.723729  3.820327  1.265207    -0.000229    0.000262    0.000370  
      3.998945  3.830197  6.990605    -0.000229    0.000262   -0.000370  
      0.362392  0.004935  1.265207    -0.000229   -0.000262    0.000370  
      8.360281  7.645589  6.990605    -0.000229   -0.000262   -0.000370  

 105 f  =   30.496452 THz   191.614860 2PiTHz 1017.252114 cm-1   126.123233 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.001438    0.001499   -0.001454  
      5.851736  4.410083  7.778322    -0.001438   -0.001499   -0.001454  
      7.232275  0.584821  2.052923     0.001438   -0.001499   -0.001454  
      1.490399  7.065702  7.778322    -0.001438    0.001499   -0.001454  
      1.178486  1.789068  2.037196     0.000571    0.000106   -0.001209  
      7.544188  5.861456  7.762595    -0.000571   -0.000106   -0.001209  
      5.539823  2.036194  2.037196     0.000571   -0.000106   -0.001209  
      3.182851  5.614330  7.762595    -0.000571    0.000106   -0.001209  
      3.887500  5.580352  0.479053    -0.041195   -0.051093   -0.044928  
      4.835174  2.070172  6.204451     0.041195    0.051093   -0.044928  
      8.248836  5.895434  0.479053    -0.041195    0.051093   -0.044928  
      0.473837  1.755090  6.204451     0.041195   -0.051093   -0.044928  
      2.199211  7.041830  0.443829    -0.041393   -0.045849   -0.047265  
      6.523463  0.608693  6.169228     0.041393    0.045849   -0.047265  
      6.560548  4.433955  0.443829    -0.041393    0.045849   -0.047265  
      2.162126  3.216569  6.169228     0.041393   -0.045849   -0.047265  
      4.959438  4.934854  3.060318    -0.035290   -0.003846   -0.006003  
      3.763236  2.715669  8.785716     0.035290    0.003846   -0.006003  
      0.598101  6.540931  3.060318    -0.035290    0.003846   -0.006003  
      8.124573  1.109593  8.785716     0.035290   -0.003846   -0.006003  
      4.399996  4.877379  5.220957    -0.036303   -0.000305   -0.009376  
      4.322678  2.773144 10.946356     0.036303    0.000305   -0.009376  
      0.038659  6.598406  5.220957    -0.036303    0.000305   -0.009376  
      8.684015  1.052118 10.946356     0.036303   -0.000305   -0.009376  
      2.372443  2.124064  1.739431     0.000074   -0.002807    0.005223  
      6.350230  5.526460  7.464830    -0.000074    0.002807    0.005223  
      6.733780  1.701198  1.739431     0.000074    0.002807    0.005223  
      1.988894  5.949326  7.464830    -0.000074   -0.002807    0.005223  
      2.811679  6.048306  0.951557     0.146080    0.172052    0.163635  
      5.910995  1.602218  6.676955    -0.146080   -0.172052    0.163635  
      7.173016  5.427480  0.951557     0.146080   -0.172052    0.163635  
      1.549658  2.223044  6.676955    -0.146080    0.172052    0.163635  
      4.707181  4.302981  4.136493     0.124667    0.006020    0.029340  
      4.015493  3.347543  9.861892    -0.124667   -0.006020    0.029340  
      0.345844  7.172805  4.136493     0.124667   -0.006020    0.029340  
      8.376830  0.477719  9.861892    -0.124667    0.006020    0.029340  
      2.988324  1.397349  1.170667    -0.002137    0.004045   -0.006171  
      5.734350  6.253175  6.896065     0.002137   -0.004045   -0.006171  
      7.349660  2.427913  1.170667    -0.002137   -0.004045   -0.006171  
      1.373013  5.222611  6.896065     0.002137    0.004045   -0.006171  
      2.377273  5.572050  1.853153    -0.170087   -0.217332   -0.196338  
      6.345400  2.078474  7.578551     0.170087    0.217332   -0.196338  
      6.738610  5.903736  1.853153    -0.170087    0.217332   -0.196338  
      1.984064  1.746788  7.578551     0.170087   -0.217332   -0.196338  
      4.762692  3.195889  4.114365    -0.154708   -0.006631   -0.043255  
      3.959981  4.454636  9.839763     0.154708    0.006631   -0.043255  
      0.401355  0.629373  4.114365    -0.154708    0.006631   -0.043255  
      8.321318  7.021150  9.839763     0.154708   -0.006631   -0.043255  
      0.716092  4.851590  3.463003     0.000833    0.002051    0.003327  
      8.006581  2.798934  9.188402    -0.000833   -0.002051    0.003327  
      5.077429  6.624195  3.463003     0.000833   -0.002051    0.003327  
      3.645245  1.026328  9.188402    -0.000833    0.002051    0.003327  
      0.741173  3.152472  3.130741     0.002636   -0.001492    0.000711  
      7.981501  4.498052  8.856139    -0.002636    0.001492    0.000711  
      5.102510  0.672790  3.130741     0.002636    0.001492    0.000711  
      3.620164  6.977734  8.856139    -0.002636   -0.001492    0.000711  
      1.385738  3.727029  4.604545    -0.002691    0.002822    0.001796  
      7.336936  3.923495 10.329944     0.002691   -0.002822    0.001796  
      5.747075  0.098233  4.604545    -0.002691   -0.002822    0.001796  
      2.975599  7.552291 10.329944     0.002691    0.002822    0.001796  
      7.950181  4.680417  4.997469     0.003298    0.000663   -0.000527  
      0.772493  2.970107 10.722868    -0.003298   -0.000663   -0.000527  
      3.588844  6.795369  4.997469     0.003298   -0.000663   -0.000527  
      5.133830  0.855155 10.722868    -0.003298    0.000663   -0.000527  
      8.132399  3.031491  5.173692    -0.002323   -0.001067    0.000049  
      0.590274  4.619033 10.899090     0.002323    0.001067    0.000049  
      3.771062  0.793771  5.173692    -0.002323    0.001067    0.000049  
      4.951611  6.856753 10.899090     0.002323   -0.001067    0.000049  
      0.630904  3.881737  3.882366    -0.002314   -0.000440   -0.004974  
      8.091770  3.768787  9.607764     0.002314    0.000440   -0.004974  
      4.992241  7.594049  3.882366    -0.002314    0.000440   -0.004974  
      3.730432  0.056475  9.607764     0.002314   -0.000440   -0.004974  
      8.045811  3.792551  4.477018     0.002506   -0.000187    0.001169  
      0.676863  3.857973 10.202416    -0.002506    0.000187    0.001169  
      3.684474  0.032711  4.477018     0.002506    0.000187    0.001169  
      5.038200  7.617813 10.202416    -0.002506   -0.000187    0.001169  
      4.723729  3.820327  1.265207    -0.000198   -0.000317    0.001329  
      3.998945  3.830197  6.990605     0.000198    0.000317    0.001329  
      0.362392  0.004935  1.265207    -0.000198    0.000317    0.001329  
      8.360281  7.645589  6.990605     0.000198   -0.000317    0.001329  

 106 f  =   30.490814 THz   191.579432 2PiTHz 1017.064032 cm-1   126.099914 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.000112    0.000252   -0.001519  
      5.851736  4.410083  7.778322     0.000112    0.000252    0.001519  
      7.232275  0.584821  2.052923     0.000112   -0.000252   -0.001519  
      1.490399  7.065702  7.778322     0.000112   -0.000252    0.001519  
      1.178486  1.789068  2.037196     0.001791    0.001332   -0.001155  
      7.544188  5.861456  7.762595     0.001791    0.001332    0.001155  
      5.539823  2.036194  2.037196     0.001791   -0.001332   -0.001155  
      3.182851  5.614330  7.762595     0.001791   -0.001332    0.001155  
      3.887500  5.580352  0.479053    -0.042897   -0.055307   -0.047763  
      4.835174  2.070172  6.204451    -0.042897   -0.055307    0.047763  
      8.248836  5.895434  0.479053    -0.042897    0.055307   -0.047763  
      0.473837  1.755090  6.204451    -0.042897    0.055307    0.047763  
      2.199211  7.041830  0.443829    -0.044067   -0.049300   -0.050813  
      6.523463  0.608693  6.169228    -0.044067   -0.049300    0.050813  
      6.560548  4.433955  0.443829    -0.044067    0.049300   -0.050813  
      2.162126  3.216569  6.169228    -0.044067    0.049300    0.050813  
      4.959438  4.934854  3.060318    -0.019224   -0.001567   -0.001581  
      3.763236  2.715669  8.785716    -0.019224   -0.001567    0.001581  
      0.598101  6.540931  3.060318    -0.019224    0.001567   -0.001581  
      8.124573  1.109593  8.785716    -0.019224    0.001567    0.001581  
      4.399996  4.877379  5.220957    -0.020353   -0.000335   -0.005807  
      4.322678  2.773144 10.946356    -0.020353   -0.000335    0.005807  
      0.038659  6.598406  5.220957    -0.020353    0.000335   -0.005807  
      8.684015  1.052118 10.946356    -0.020353    0.000335    0.005807  
      2.372443  2.124064  1.739431    -0.000010   -0.002794    0.004094  
      6.350230  5.526460  7.464830    -0.000010   -0.002794   -0.004094  
      6.733780  1.701198  1.739431    -0.000010    0.002794    0.004094  
      1.988894  5.949326  7.464830    -0.000010    0.002794   -0.004094  
      2.811679  6.048306  0.951557     0.155952    0.185285    0.174905  
      5.910995  1.602218  6.676955     0.155952    0.185285   -0.174905  
      7.173016  5.427480  0.951557     0.155952   -0.185285    0.174905  
      1.549658  2.223044  6.676955     0.155952   -0.185285   -0.174905  
      4.707181  4.302981  4.136493     0.069182    0.002587    0.016261  
      4.015493  3.347543  9.861892     0.069182    0.002587   -0.016261  
      0.345844  7.172805  4.136493     0.069182   -0.002587    0.016261  
      8.376830  0.477719  9.861892     0.069182   -0.002587   -0.016261  
      2.988324  1.397349  1.170667    -0.002174    0.002606   -0.004888  
      5.734350  6.253175  6.896065    -0.002174    0.002606    0.004888  
      7.349660  2.427913  1.170667    -0.002174   -0.002606   -0.004888  
      1.373013  5.222611  6.896065    -0.002174   -0.002606    0.004888  
      2.377273  5.572050  1.853153    -0.182469   -0.233605   -0.211188  
      6.345400  2.078474  7.578551    -0.182469   -0.233605    0.211188  
      6.738610  5.903736  1.853153    -0.182469    0.233605   -0.211188  
      1.984064  1.746788  7.578551    -0.182469    0.233605    0.211188  
      4.762692  3.195889  4.114365    -0.085516   -0.003739   -0.021752  
      3.959981  4.454636  9.839763    -0.085516   -0.003739    0.021752  
      0.401355  0.629373  4.114365    -0.085516    0.003739   -0.021752  
      8.321318  7.021150  9.839763    -0.085516    0.003739    0.021752  
      0.716092  4.851590  3.463003    -0.002900   -0.000053    0.001321  
      8.006581  2.798934  9.188402    -0.002900   -0.000053   -0.001321  
      5.077429  6.624195  3.463003    -0.002900    0.000053    0.001321  
      3.645245  1.026328  9.188402    -0.002900    0.000053   -0.001321  
      0.741173  3.152472  3.130741    -0.001672   -0.003175    0.004009  
      7.981501  4.498052  8.856139    -0.001672   -0.003175   -0.004009  
      5.102510  0.672790  3.130741    -0.001672    0.003175    0.004009  
      3.620164  6.977734  8.856139    -0.001672    0.003175   -0.004009  
      1.385738  3.727029  4.604545     0.001124    0.002195   -0.001980  
      7.336936  3.923495 10.329944     0.001124    0.002195    0.001980  
      5.747075  0.098233  4.604545     0.001124   -0.002195   -0.001980  
      2.975599  7.552291 10.329944     0.001124   -0.002195    0.001980  
      7.950181  4.680417  4.997469    -0.001207   -0.000795   -0.000387  
      0.772493  2.970107 10.722868    -0.001207   -0.000795    0.000387  
      3.588844  6.795369  4.997469    -0.001207    0.000795   -0.000387  
      5.133830  0.855155 10.722868    -0.001207    0.000795    0.000387  
      8.132399  3.031491  5.173692     0.000113   -0.001945   -0.004801  
      0.590274  4.619033 10.899090     0.000113   -0.001945    0.004801  
      3.771062  0.793771  5.173692     0.000113    0.001945   -0.004801  
      4.951611  6.856753 10.899090     0.000113    0.001945    0.004801  
      0.630904  3.881737  3.882366    -0.011768   -0.002272    0.004846  
      8.091770  3.768787  9.607764    -0.011768   -0.002272   -0.004846  
      4.992241  7.594049  3.882366    -0.011768    0.002272    0.004846  
      3.730432  0.056475  9.607764    -0.011768    0.002272   -0.004846  
      8.045811  3.792551  4.477018     0.011243    0.002244   -0.005409  
      0.676863  3.857973 10.202416     0.011243    0.002244    0.005409  
      3.684474  0.032711  4.477018     0.011243   -0.002244   -0.005409  
      5.038200  7.617813 10.202416     0.011243   -0.002244    0.005409  
      4.723729  3.820327  1.265207     0.000663   -0.000603   -0.000243  
      3.998945  3.830197  6.990605     0.000663   -0.000603    0.000243  
      0.362392  0.004935  1.265207     0.000663    0.000603   -0.000243  
      8.360281  7.645589  6.990605     0.000663    0.000603    0.000243  

 107 f  =   30.479292 THz   191.507041 2PiTHz 1016.679722 cm-1   126.052266 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.002776   -0.000727   -0.000857  
      5.851736  4.410083  7.778322     0.002776    0.000727   -0.000857  
      7.232275  0.584821  2.052923     0.002776   -0.000727    0.000857  
      1.490399  7.065702  7.778322    -0.002776    0.000727    0.000857  
      1.178486  1.789068  2.037196     0.000359    0.001110    0.000117  
      7.544188  5.861456  7.762595    -0.000359   -0.001110    0.000117  
      5.539823  2.036194  2.037196    -0.000359    0.001110   -0.000117  
      3.182851  5.614330  7.762595     0.000359   -0.001110   -0.000117  
      3.887500  5.580352  0.479053     0.034020    0.040194    0.035717  
      4.835174  2.070172  6.204451    -0.034020   -0.040194    0.035717  
      8.248836  5.895434  0.479053    -0.034020    0.040194   -0.035717  
      0.473837  1.755090  6.204451     0.034020   -0.040194   -0.035717  
      2.199211  7.041830  0.443829     0.032727    0.036434    0.038252  
      6.523463  0.608693  6.169228    -0.032727   -0.036434    0.038252  
      6.560548  4.433955  0.443829    -0.032727    0.036434   -0.038252  
      2.162126  3.216569  6.169228     0.032727   -0.036434   -0.038252  
      4.959438  4.934854  3.060318     0.058316    0.005737    0.016029  
      3.763236  2.715669  8.785716    -0.058316   -0.005737    0.016029  
      0.598101  6.540931  3.060318    -0.058316    0.005737   -0.016029  
      8.124573  1.109593  8.785716     0.058316   -0.005737   -0.016029  
      4.399996  4.877379  5.220957     0.059705    0.000686    0.013815  
      4.322678  2.773144 10.946356    -0.059705   -0.000686    0.013815  
      0.038659  6.598406  5.220957    -0.059705    0.000686   -0.013815  
      8.684015  1.052118 10.946356     0.059705   -0.000686   -0.013815  
      2.372443  2.124064  1.739431     0.003168   -0.001755    0.001172  
      6.350230  5.526460  7.464830    -0.003168    0.001755    0.001172  
      6.733780  1.701198  1.739431    -0.003168   -0.001755   -0.001172  
      1.988894  5.949326  7.464830     0.003168    0.001755   -0.001172  
      2.811679  6.048306  0.951557    -0.115985   -0.137901   -0.131425  
      5.910995  1.602218  6.676955     0.115985    0.137901   -0.131425  
      7.173016  5.427480  0.951557     0.115985   -0.137901    0.131425  
      1.549658  2.223044  6.676955    -0.115985    0.137901    0.131425  
      4.707181  4.302981  4.136493    -0.201224   -0.010122   -0.052646  
      4.015493  3.347543  9.861892     0.201224    0.010122   -0.052646  
      0.345844  7.172805  4.136493     0.201224   -0.010122    0.052646  
      8.376830  0.477719  9.861892    -0.201224    0.010122    0.052646  
      2.988324  1.397349  1.170667    -0.002005    0.000177   -0.004429  
      5.734350  6.253175  6.896065     0.002005   -0.000177   -0.004429  
      7.349660  2.427913  1.170667     0.002005    0.000177    0.004429  
      1.373013  5.222611  6.896065    -0.002005   -0.000177    0.004429  
      2.377273  5.572050  1.853153     0.134362    0.174904    0.156594  
      6.345400  2.078474  7.578551    -0.134362   -0.174904    0.156594  
      6.738610  5.903736  1.853153    -0.134362    0.174904   -0.156594  
      1.984064  1.746788  7.578551     0.134362   -0.174904   -0.156594  
      4.762692  3.195889  4.114365     0.250484    0.010445    0.069127  
      3.959981  4.454636  9.839763    -0.250484   -0.010445    0.069127  
      0.401355  0.629373  4.114365    -0.250484    0.010445   -0.069127  
      8.321318  7.021150  9.839763     0.250484   -0.010445   -0.069127  
      0.716092  4.851590  3.463003     0.003954   -0.002592   -0.001351  
      8.006581  2.798934  9.188402    -0.003954    0.002592   -0.001351  
      5.077429  6.624195  3.463003    -0.003954   -0.002592    0.001351  
      3.645245  1.026328  9.188402     0.003954    0.002592    0.001351  
      0.741173  3.152472  3.130741    -0.003590    0.000531    0.001045  
      7.981501  4.498052  8.856139     0.003590   -0.000531    0.001045  
      5.102510  0.672790  3.130741     0.003590    0.000531   -0.001045  
      3.620164  6.977734  8.856139    -0.003590   -0.000531   -0.001045  
      1.385738  3.727029  4.604545    -0.004147   -0.004064    0.001156  
      7.336936  3.923495 10.329944     0.004147    0.004064    0.001156  
      5.747075  0.098233  4.604545     0.004147   -0.004064   -0.001156  
      2.975599  7.552291 10.329944    -0.004147    0.004064   -0.001156  
      7.950181  4.680417  4.997469    -0.003826   -0.003881    0.004616  
      0.772493  2.970107 10.722868     0.003826    0.003881    0.004616  
      3.588844  6.795369  4.997469     0.003826   -0.003881   -0.004616  
      5.133830  0.855155 10.722868    -0.003826    0.003881   -0.004616  
      8.132399  3.031491  5.173692     0.002177   -0.003701   -0.006509  
      0.590274  4.619033 10.899090    -0.002177    0.003701   -0.006509  
      3.771062  0.793771  5.173692    -0.002177   -0.003701    0.006509  
      4.951611  6.856753 10.899090     0.002177    0.003701    0.006509  
      0.630904  3.881737  3.882366    -0.014898    0.000331    0.005761  
      8.091770  3.768787  9.607764     0.014898   -0.000331    0.005761  
      4.992241  7.594049  3.882366     0.014898    0.000331   -0.005761  
      3.730432  0.056475  9.607764    -0.014898   -0.000331   -0.005761  
      8.045811  3.792551  4.477018     0.014320    0.004890   -0.004608  
      0.676863  3.857973 10.202416    -0.014320   -0.004890   -0.004608  
      3.684474  0.032711  4.477018    -0.014320    0.004890    0.004608  
      5.038200  7.617813 10.202416     0.014320   -0.004890    0.004608  
      4.723729  3.820327  1.265207    -0.000046   -0.000552   -0.000246  
      3.998945  3.830197  6.990605     0.000046    0.000552   -0.000246  
      0.362392  0.004935  1.265207     0.000046   -0.000552    0.000246  
      8.360281  7.645589  6.990605    -0.000046    0.000552    0.000246  

 108 f  =   30.463456 THz   191.407537 2PiTHz 1016.151474 cm-1   125.986771 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.003342   -0.001670    0.003494  
      5.851736  4.410083  7.778322     0.003342   -0.001670   -0.003494  
      7.232275  0.584821  2.052923    -0.003342   -0.001670   -0.003494  
      1.490399  7.065702  7.778322    -0.003342   -0.001670    0.003494  
      1.178486  1.789068  2.037196     0.001603   -0.002378    0.003306  
      7.544188  5.861456  7.762595     0.001603   -0.002378   -0.003306  
      5.539823  2.036194  2.037196    -0.001603   -0.002378   -0.003306  
      3.182851  5.614330  7.762595    -0.001603   -0.002378    0.003306  
      3.887500  5.580352  0.479053    -0.025583   -0.037771   -0.030278  
      4.835174  2.070172  6.204451    -0.025583   -0.037771    0.030278  
      8.248836  5.895434  0.479053     0.025583   -0.037771    0.030278  
      0.473837  1.755090  6.204451     0.025583   -0.037771   -0.030278  
      2.199211  7.041830  0.443829    -0.030420   -0.030431   -0.032344  
      6.523463  0.608693  6.169228    -0.030420   -0.030431    0.032344  
      6.560548  4.433955  0.443829     0.030420   -0.030431    0.032344  
      2.162126  3.216569  6.169228     0.030420   -0.030431   -0.032344  
      4.959438  4.934854  3.060318    -0.065005   -0.005726   -0.018007  
      3.763236  2.715669  8.785716    -0.065005   -0.005726    0.018007  
      0.598101  6.540931  3.060318     0.065005   -0.005726    0.018007  
      8.124573  1.109593  8.785716     0.065005   -0.005726   -0.018007  
      4.399996  4.877379  5.220957    -0.067242   -0.000396   -0.015393  
      4.322678  2.773144 10.946356    -0.067242   -0.000396    0.015393  
      0.038659  6.598406  5.220957     0.067242   -0.000396    0.015393  
      8.684015  1.052118 10.946356     0.067242   -0.000396   -0.015393  
      2.372443  2.124064  1.739431    -0.007140    0.007804   -0.012573  
      6.350230  5.526460  7.464830    -0.007140    0.007804    0.012573  
      6.733780  1.701198  1.739431     0.007140    0.007804    0.012573  
      1.988894  5.949326  7.464830     0.007140    0.007804   -0.012573  
      2.811679  6.048306  0.951557     0.100248    0.121582    0.112564  
      5.910995  1.602218  6.676955     0.100248    0.121582   -0.112564  
      7.173016  5.427480  0.951557    -0.100248    0.121582   -0.112564  
      1.549658  2.223044  6.676955    -0.100248    0.121582    0.112564  
      4.707181  4.302981  4.136493     0.226718    0.010846    0.058492  
      4.015493  3.347543  9.861892     0.226718    0.010846   -0.058492  
      0.345844  7.172805  4.136493    -0.226718    0.010846   -0.058492  
      8.376830  0.477719  9.861892    -0.226718    0.010846    0.058492  
      2.988324  1.397349  1.170667     0.006668   -0.007956    0.019239  
      5.734350  6.253175  6.896065     0.006668   -0.007956   -0.019239  
      7.349660  2.427913  1.170667    -0.006668   -0.007956   -0.019239  
      1.373013  5.222611  6.896065    -0.006668   -0.007956    0.019239  
      2.377273  5.572050  1.853153    -0.117469   -0.152798   -0.137552  
      6.345400  2.078474  7.578551    -0.117469   -0.152798    0.137552  
      6.738610  5.903736  1.853153     0.117469   -0.152798    0.137552  
      1.984064  1.746788  7.578551     0.117469   -0.152798   -0.137552  
      4.762692  3.195889  4.114365    -0.282016   -0.011829   -0.074858  
      3.959981  4.454636  9.839763    -0.282016   -0.011829    0.074858  
      0.401355  0.629373  4.114365     0.282016   -0.011829    0.074858  
      8.321318  7.021150  9.839763     0.282016   -0.011829   -0.074858  
      0.716092  4.851590  3.463003    -0.004286    0.002513    0.004536  
      8.006581  2.798934  9.188402    -0.004286    0.002513   -0.004536  
      5.077429  6.624195  3.463003     0.004286    0.002513   -0.004536  
      3.645245  1.026328  9.188402     0.004286    0.002513    0.004536  
      0.741173  3.152472  3.130741     0.002566    0.001460   -0.001931  
      7.981501  4.498052  8.856139     0.002566    0.001460    0.001931  
      5.102510  0.672790  3.130741    -0.002566    0.001460    0.001931  
      3.620164  6.977734  8.856139    -0.002566    0.001460   -0.001931  
      1.385738  3.727029  4.604545    -0.001225    0.004366    0.002254  
      7.336936  3.923495 10.329944    -0.001225    0.004366   -0.002254  
      5.747075  0.098233  4.604545     0.001225    0.004366   -0.002254  
      2.975599  7.552291 10.329944     0.001225    0.004366    0.002254  
      7.950181  4.680417  4.997469     0.004539    0.003003   -0.004693  
      0.772493  2.970107 10.722868     0.004539    0.003003    0.004693  
      3.588844  6.795369  4.997469    -0.004539    0.003003    0.004693  
      5.133830  0.855155 10.722868    -0.004539    0.003003   -0.004693  
      8.132399  3.031491  5.173692    -0.000471    0.002864    0.003987  
      0.590274  4.619033 10.899090    -0.000471    0.002864   -0.003987  
      3.771062  0.793771  5.173692     0.000471    0.002864   -0.003987  
      4.951611  6.856753 10.899090     0.000471    0.002864    0.003987  
      0.630904  3.881737  3.882366     0.001771   -0.002914   -0.001286  
      8.091770  3.768787  9.607764     0.001771   -0.002914    0.001286  
      4.992241  7.594049  3.882366    -0.001771   -0.002914    0.001286  
      3.730432  0.056475  9.607764    -0.001771   -0.002914   -0.001286  
      8.045811  3.792551  4.477018     0.000077   -0.002717   -0.001406  
      0.676863  3.857973 10.202416     0.000077   -0.002717    0.001406  
      3.684474  0.032711  4.477018    -0.000077   -0.002717    0.001406  
      5.038200  7.617813 10.202416    -0.000077   -0.002717   -0.001406  
      4.723729  3.820327  1.265207    -0.000677    0.001185    0.000366  
      3.998945  3.830197  6.990605    -0.000677    0.001185   -0.000366  
      0.362392  0.004935  1.265207     0.000677    0.001185   -0.000366  
      8.360281  7.645589  6.990605     0.000677    0.001185    0.000366  

 109 f  =   30.462725 THz   191.402949 2PiTHz 1016.127112 cm-1   125.983751 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.000595    0.000060    0.001351  
      5.851736  4.410083  7.778322    -0.000595   -0.000060    0.001351  
      7.232275  0.584821  2.052923     0.000595   -0.000060    0.001351  
      1.490399  7.065702  7.778322    -0.000595    0.000060    0.001351  
      1.178486  1.789068  2.037196     0.001127   -0.000945    0.001414  
      7.544188  5.861456  7.762595    -0.001127    0.000945    0.001414  
      5.539823  2.036194  2.037196     0.001127    0.000945    0.001414  
      3.182851  5.614330  7.762595    -0.001127   -0.000945    0.001414  
      3.887500  5.580352  0.479053     0.016978    0.024873    0.019660  
      4.835174  2.070172  6.204451    -0.016978   -0.024873    0.019660  
      8.248836  5.895434  0.479053     0.016978   -0.024873    0.019660  
      0.473837  1.755090  6.204451    -0.016978    0.024873    0.019660  
      2.199211  7.041830  0.443829     0.019351    0.021967    0.021651  
      6.523463  0.608693  6.169228    -0.019351   -0.021967    0.021651  
      6.560548  4.433955  0.443829     0.019351   -0.021967    0.021651  
      2.162126  3.216569  6.169228    -0.019351    0.021967    0.021651  
      4.959438  4.934854  3.060318    -0.074837   -0.007722   -0.022682  
      3.763236  2.715669  8.785716     0.074837    0.007722   -0.022682  
      0.598101  6.540931  3.060318    -0.074837    0.007722   -0.022682  
      8.124573  1.109593  8.785716     0.074837   -0.007722   -0.022682  
      4.399996  4.877379  5.220957    -0.078299   -0.001691   -0.016327  
      4.322678  2.773144 10.946356     0.078299    0.001691   -0.016327  
      0.038659  6.598406  5.220957    -0.078299    0.001691   -0.016327  
      8.684015  1.052118 10.946356     0.078299   -0.001691   -0.016327  
      2.372443  2.124064  1.739431    -0.000468    0.002676   -0.002627  
      6.350230  5.526460  7.464830     0.000468   -0.002676   -0.002627  
      6.733780  1.701198  1.739431    -0.000468   -0.002676   -0.002627  
      1.988894  5.949326  7.464830     0.000468    0.002676   -0.002627  
      2.811679  6.048306  0.951557    -0.067433   -0.081461   -0.074535  
      5.910995  1.602218  6.676955     0.067433    0.081461   -0.074535  
      7.173016  5.427480  0.951557    -0.067433    0.081461   -0.074535  
      1.549658  2.223044  6.676955     0.067433   -0.081461   -0.074535  
      4.707181  4.302981  4.136493     0.264324    0.014138    0.067845  
      4.015493  3.347543  9.861892    -0.264324   -0.014138    0.067845  
      0.345844  7.172805  4.136493     0.264324   -0.014138    0.067845  
      8.376830  0.477719  9.861892    -0.264324    0.014138    0.067845  
      2.988324  1.397349  1.170667     0.001497   -0.001221    0.003187  
      5.734350  6.253175  6.896065    -0.001497    0.001221    0.003187  
      7.349660  2.427913  1.170667     0.001497    0.001221    0.003187  
      1.373013  5.222611  6.896065    -0.001497   -0.001221    0.003187  
      2.377273  5.572050  1.853153     0.078975    0.102112    0.092751  
      6.345400  2.078474  7.578551    -0.078975   -0.102112    0.092751  
      6.738610  5.903736  1.853153     0.078975   -0.102112    0.092751  
      1.984064  1.746788  7.578551    -0.078975    0.102112    0.092751  
      4.762692  3.195889  4.114365    -0.329017   -0.013367   -0.087769  
      3.959981  4.454636  9.839763     0.329017    0.013367   -0.087769  
      0.401355  0.629373  4.114365    -0.329017    0.013367   -0.087769  
      8.321318  7.021150  9.839763     0.329017   -0.013367   -0.087769  
      0.716092  4.851590  3.463003    -0.000287   -0.002869   -0.001322  
      8.006581  2.798934  9.188402     0.000287    0.002869   -0.001322  
      5.077429  6.624195  3.463003    -0.000287    0.002869   -0.001322  
      3.645245  1.026328  9.188402     0.000287   -0.002869   -0.001322  
      0.741173  3.152472  3.130741    -0.005178    0.001948    0.001651  
      7.981501  4.498052  8.856139     0.005178   -0.001948    0.001651  
      5.102510  0.672790  3.130741    -0.005178   -0.001948    0.001651  
      3.620164  6.977734  8.856139     0.005178    0.001948    0.001651  
      1.385738  3.727029  4.604545    -0.001574   -0.001406   -0.001627  
      7.336936  3.923495 10.329944     0.001574    0.001406   -0.001627  
      5.747075  0.098233  4.604545    -0.001574    0.001406   -0.001627  
      2.975599  7.552291 10.329944     0.001574   -0.001406   -0.001627  
      7.950181  4.680417  4.997469    -0.009015   -0.000754   -0.006325  
      0.772493  2.970107 10.722868     0.009015    0.000754   -0.006325  
      3.588844  6.795369  4.997469    -0.009015    0.000754   -0.006325  
      5.133830  0.855155 10.722868     0.009015   -0.000754   -0.006325  
      8.132399  3.031491  5.173692    -0.005496   -0.002181   -0.004970  
      0.590274  4.619033 10.899090     0.005496    0.002181   -0.004970  
      3.771062  0.793771  5.173692    -0.005496    0.002181   -0.004970  
      4.951611  6.856753 10.899090     0.005496   -0.002181   -0.004970  
      0.630904  3.881737  3.882366    -0.025514    0.000399    0.012762  
      8.091770  3.768787  9.607764     0.025514   -0.000399    0.012762  
      4.992241  7.594049  3.882366    -0.025514   -0.000399    0.012762  
      3.730432  0.056475  9.607764     0.025514    0.000399    0.012762  
      8.045811  3.792551  4.477018     0.028857    0.000773   -0.009047  
      0.676863  3.857973 10.202416    -0.028857   -0.000773   -0.009047  
      3.684474  0.032711  4.477018     0.028857   -0.000773   -0.009047  
      5.038200  7.617813 10.202416    -0.028857    0.000773   -0.009047  
      4.723729  3.820327  1.265207     0.000174    0.000416    0.000427  
      3.998945  3.830197  6.990605    -0.000174   -0.000416    0.000427  
      0.362392  0.004935  1.265207     0.000174   -0.000416    0.000427  
      8.360281  7.645589  6.990605    -0.000174    0.000416    0.000427  

 110 f  =   30.453539 THz   191.345228 2PiTHz 1015.820683 cm-1   125.945758 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.001546    0.002288   -0.006043  
      5.851736  4.410083  7.778322    -0.001546    0.002288    0.006043  
      7.232275  0.584821  2.052923     0.001546    0.002288    0.006043  
      1.490399  7.065702  7.778322     0.001546    0.002288   -0.006043  
      1.178486  1.789068  2.037196    -0.000695    0.003114   -0.005496  
      7.544188  5.861456  7.762595    -0.000695    0.003114    0.005496  
      5.539823  2.036194  2.037196     0.000695    0.003114    0.005496  
      3.182851  5.614330  7.762595     0.000695    0.003114   -0.005496  
      3.887500  5.580352  0.479053    -0.036671   -0.042682   -0.037812  
      4.835174  2.070172  6.204451    -0.036671   -0.042682    0.037812  
      8.248836  5.895434  0.479053     0.036671   -0.042682    0.037812  
      0.473837  1.755090  6.204451     0.036671   -0.042682   -0.037812  
      2.199211  7.041830  0.443829    -0.035036   -0.039597   -0.040730  
      6.523463  0.608693  6.169228    -0.035036   -0.039597    0.040730  
      6.560548  4.433955  0.443829     0.035036   -0.039597    0.040730  
      2.162126  3.216569  6.169228     0.035036   -0.039597   -0.040730  
      4.959438  4.934854  3.060318     0.051427    0.005746    0.012259  
      3.763236  2.715669  8.785716     0.051427    0.005746   -0.012259  
      0.598101  6.540931  3.060318    -0.051427    0.005746   -0.012259  
      8.124573  1.109593  8.785716    -0.051427    0.005746    0.012259  
      4.399996  4.877379  5.220957     0.054032    0.000677    0.012642  
      4.322678  2.773144 10.946356     0.054032    0.000677   -0.012642  
      0.038659  6.598406  5.220957    -0.054032    0.000677   -0.012642  
      8.684015  1.052118 10.946356    -0.054032    0.000677    0.012642  
      2.372443  2.124064  1.739431     0.005422   -0.011461    0.019237  
      6.350230  5.526460  7.464830     0.005422   -0.011461   -0.019237  
      6.733780  1.701198  1.739431    -0.005422   -0.011461   -0.019237  
      1.988894  5.949326  7.464830    -0.005422   -0.011461    0.019237  
      2.811679  6.048306  0.951557     0.125167    0.147343    0.140250  
      5.910995  1.602218  6.676955     0.125167    0.147343   -0.140250  
      7.173016  5.427480  0.951557    -0.125167    0.147343   -0.140250  
      1.549658  2.223044  6.676955    -0.125167    0.147343    0.140250  
      4.707181  4.302981  4.136493    -0.183402   -0.010026   -0.045184  
      4.015493  3.347543  9.861892    -0.183402   -0.010026    0.045184  
      0.345844  7.172805  4.136493     0.183402   -0.010026    0.045184  
      8.376830  0.477719  9.861892     0.183402   -0.010026   -0.045184  
      2.988324  1.397349  1.170667    -0.008757    0.013119   -0.025756  
      5.734350  6.253175  6.896065    -0.008757    0.013119    0.025756  
      7.349660  2.427913  1.170667     0.008757    0.013119    0.025756  
      1.373013  5.222611  6.896065     0.008757    0.013119   -0.025756  
      2.377273  5.572050  1.853153    -0.145750   -0.185202   -0.167849  
      6.345400  2.078474  7.578551    -0.145750   -0.185202    0.167849  
      6.738610  5.903736  1.853153     0.145750   -0.185202    0.167849  
      1.984064  1.746788  7.578551     0.145750   -0.185202   -0.167849  
      4.762692  3.195889  4.114365     0.227688    0.009315    0.063746  
      3.959981  4.454636  9.839763     0.227688    0.009315   -0.063746  
      0.401355  0.629373  4.114365    -0.227688    0.009315   -0.063746  
      8.321318  7.021150  9.839763    -0.227688    0.009315    0.063746  
      0.716092  4.851590  3.463003     0.001483   -0.001330    0.000665  
      8.006581  2.798934  9.188402     0.001483   -0.001330   -0.000665  
      5.077429  6.624195  3.463003    -0.001483   -0.001330   -0.000665  
      3.645245  1.026328  9.188402    -0.001483   -0.001330    0.000665  
      0.741173  3.152472  3.130741    -0.004192   -0.001897    0.003809  
      7.981501  4.498052  8.856139    -0.004192   -0.001897   -0.003809  
      5.102510  0.672790  3.130741     0.004192   -0.001897   -0.003809  
      3.620164  6.977734  8.856139     0.004192   -0.001897    0.003809  
      1.385738  3.727029  4.604545    -0.004878   -0.000368    0.001806  
      7.336936  3.923495 10.329944    -0.004878   -0.000368   -0.001806  
      5.747075  0.098233  4.604545     0.004878   -0.000368   -0.001806  
      2.975599  7.552291 10.329944     0.004878   -0.000368    0.001806  
      7.950181  4.680417  4.997469    -0.001595   -0.002972    0.001962  
      0.772493  2.970107 10.722868    -0.001595   -0.002972   -0.001962  
      3.588844  6.795369  4.997469     0.001595   -0.002972   -0.001962  
      5.133830  0.855155 10.722868     0.001595   -0.002972    0.001962  
      8.132399  3.031491  5.173692     0.003602   -0.001382   -0.004350  
      0.590274  4.619033 10.899090     0.003602   -0.001382    0.004350  
      3.771062  0.793771  5.173692    -0.003602   -0.001382    0.004350  
      4.951611  6.856753 10.899090    -0.003602   -0.001382   -0.004350  
      0.630904  3.881737  3.882366    -0.019368   -0.000495    0.006352  
      8.091770  3.768787  9.607764    -0.019368   -0.000495   -0.006352  
      4.992241  7.594049  3.882366     0.019368   -0.000495   -0.006352  
      3.730432  0.056475  9.607764     0.019368   -0.000495    0.006352  
      8.045811  3.792551  4.477018     0.019126    0.003474   -0.008369  
      0.676863  3.857973 10.202416     0.019126    0.003474    0.008369  
      3.684474  0.032711  4.477018    -0.019126    0.003474    0.008369  
      5.038200  7.617813 10.202416    -0.019126    0.003474   -0.008369  
      4.723729  3.820327  1.265207     0.000053    0.000694   -0.000396  
      3.998945  3.830197  6.990605     0.000053    0.000694    0.000396  
      0.362392  0.004935  1.265207    -0.000053    0.000694    0.000396  
      8.360281  7.645589  6.990605    -0.000053    0.000694   -0.000396  

 111 f  =   30.447580 THz   191.307786 2PiTHz 1015.621907 cm-1   125.921113 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.001717    0.002011   -0.004336  
      5.851736  4.410083  7.778322    -0.001717    0.002011    0.004336  
      7.232275  0.584821  2.052923    -0.001717   -0.002011   -0.004336  
      1.490399  7.065702  7.778322    -0.001717   -0.002011    0.004336  
      1.178486  1.789068  2.037196    -0.003904    0.002005   -0.004697  
      7.544188  5.861456  7.762595    -0.003904    0.002005    0.004697  
      5.539823  2.036194  2.037196    -0.003904   -0.002005   -0.004697  
      3.182851  5.614330  7.762595    -0.003904   -0.002005    0.004697  
      3.887500  5.580352  0.479053    -0.014667   -0.010842   -0.011470  
      4.835174  2.070172  6.204451    -0.014667   -0.010842    0.011470  
      8.248836  5.895434  0.479053    -0.014667    0.010842   -0.011470  
      0.473837  1.755090  6.204451    -0.014667    0.010842    0.011470  
      2.199211  7.041830  0.443829    -0.009317   -0.013162   -0.012610  
      6.523463  0.608693  6.169228    -0.009317   -0.013162    0.012610  
      6.560548  4.433955  0.443829    -0.009317    0.013162   -0.012610  
      2.162126  3.216569  6.169228    -0.009317    0.013162    0.012610  
      4.959438  4.934854  3.060318     0.080143    0.008476    0.023273  
      3.763236  2.715669  8.785716     0.080143    0.008476   -0.023273  
      0.598101  6.540931  3.060318     0.080143   -0.008476    0.023273  
      8.124573  1.109593  8.785716     0.080143   -0.008476   -0.023273  
      4.399996  4.877379  5.220957     0.084026    0.001119    0.017236  
      4.322678  2.773144 10.946356     0.084026    0.001119   -0.017236  
      0.038659  6.598406  5.220957     0.084026   -0.001119    0.017236  
      8.684015  1.052118 10.946356     0.084026   -0.001119   -0.017236  
      2.372443  2.124064  1.739431     0.005136   -0.008607    0.014737  
      6.350230  5.526460  7.464830     0.005136   -0.008607   -0.014737  
      6.733780  1.701198  1.739431     0.005136    0.008607    0.014737  
      1.988894  5.949326  7.464830     0.005136    0.008607   -0.014737  
      2.811679  6.048306  0.951557     0.038575    0.044166    0.042773  
      5.910995  1.602218  6.676955     0.038575    0.044166   -0.042773  
      7.173016  5.427480  0.951557     0.038575   -0.044166    0.042773  
      1.549658  2.223044  6.676955     0.038575   -0.044166   -0.042773  
      4.707181  4.302981  4.136493    -0.283983   -0.014606   -0.071846  
      4.015493  3.347543  9.861892    -0.283983   -0.014606    0.071846  
      0.345844  7.172805  4.136493    -0.283983    0.014606   -0.071846  
      8.376830  0.477719  9.861892    -0.283983    0.014606    0.071846  
      2.988324  1.397349  1.170667    -0.006141    0.010139   -0.019787  
      5.734350  6.253175  6.896065    -0.006141    0.010139    0.019787  
      7.349660  2.427913  1.170667    -0.006141   -0.010139   -0.019787  
      1.373013  5.222611  6.896065    -0.006141   -0.010139    0.019787  
      2.377273  5.572050  1.853153    -0.042982   -0.056653   -0.050530  
      6.345400  2.078474  7.578551    -0.042982   -0.056653    0.050530  
      6.738610  5.903736  1.853153    -0.042982    0.056653   -0.050530  
      1.984064  1.746788  7.578551    -0.042982    0.056653    0.050530  
      4.762692  3.195889  4.114365     0.352542    0.014539    0.095945  
      3.959981  4.454636  9.839763     0.352542    0.014539   -0.095945  
      0.401355  0.629373  4.114365     0.352542   -0.014539    0.095945  
      8.321318  7.021150  9.839763     0.352542   -0.014539   -0.095945  
      0.716092  4.851590  3.463003    -0.000879    0.001713    0.000206  
      8.006581  2.798934  9.188402    -0.000879    0.001713   -0.000206  
      5.077429  6.624195  3.463003    -0.000879   -0.001713    0.000206  
      3.645245  1.026328  9.188402    -0.000879   -0.001713   -0.000206  
      0.741173  3.152472  3.130741     0.002171   -0.001754   -0.000810  
      7.981501  4.498052  8.856139     0.002171   -0.001754    0.000810  
      5.102510  0.672790  3.130741     0.002171    0.001754   -0.000810  
      3.620164  6.977734  8.856139     0.002171    0.001754    0.000810  
      1.385738  3.727029  4.604545     0.002735    0.000620    0.000261  
      7.336936  3.923495 10.329944     0.002735    0.000620   -0.000261  
      5.747075  0.098233  4.604545     0.002735   -0.000620    0.000261  
      2.975599  7.552291 10.329944     0.002735   -0.000620   -0.000261  
      7.950181  4.680417  4.997469     0.006492    0.000185    0.005629  
      0.772493  2.970107 10.722868     0.006492    0.000185   -0.005629  
      3.588844  6.795369  4.997469     0.006492   -0.000185    0.005629  
      5.133830  0.855155 10.722868     0.006492   -0.000185   -0.005629  
      8.132399  3.031491  5.173692     0.005792    0.001974    0.003210  
      0.590274  4.619033 10.899090     0.005792    0.001974   -0.003210  
      3.771062  0.793771  5.173692     0.005792   -0.001974    0.003210  
      4.951611  6.856753 10.899090     0.005792   -0.001974   -0.003210  
      0.630904  3.881737  3.882366     0.019892   -0.000921   -0.007815  
      8.091770  3.768787  9.607764     0.019892   -0.000921    0.007815  
      4.992241  7.594049  3.882366     0.019892    0.000921   -0.007815  
      3.730432  0.056475  9.607764     0.019892    0.000921    0.007815  
      8.045811  3.792551  4.477018    -0.023834   -0.000233    0.005492  
      0.676863  3.857973 10.202416    -0.023834   -0.000233   -0.005492  
      3.684474  0.032711  4.477018    -0.023834    0.000233    0.005492  
      5.038200  7.617813 10.202416    -0.023834    0.000233   -0.005492  
      4.723729  3.820327  1.265207    -0.001760   -0.001172   -0.000546  
      3.998945  3.830197  6.990605    -0.001760   -0.001172    0.000546  
      0.362392  0.004935  1.265207    -0.001760    0.001172   -0.000546  
      8.360281  7.645589  6.990605    -0.001760    0.001172    0.000546  

 112 f  =   30.445568 THz   191.295143 2PiTHz 1015.554789 cm-1   125.912792 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.001499    0.000187   -0.003839  
      5.851736  4.410083  7.778322     0.001499   -0.000187   -0.003839  
      7.232275  0.584821  2.052923     0.001499    0.000187    0.003839  
      1.490399  7.065702  7.778322    -0.001499   -0.000187    0.003839  
      1.178486  1.789068  2.037196     0.001397    0.002817   -0.002746  
      7.544188  5.861456  7.762595    -0.001397   -0.002817   -0.002746  
      5.539823  2.036194  2.037196    -0.001397    0.002817    0.002746  
      3.182851  5.614330  7.762595     0.001397   -0.002817    0.002746  
      3.887500  5.580352  0.479053    -0.028905   -0.040046   -0.032766  
      4.835174  2.070172  6.204451     0.028905    0.040046   -0.032766  
      8.248836  5.895434  0.479053     0.028905   -0.040046    0.032766  
      0.473837  1.755090  6.204451    -0.028905    0.040046    0.032766  
      2.199211  7.041830  0.443829    -0.032830   -0.034358   -0.035185  
      6.523463  0.608693  6.169228     0.032830    0.034358   -0.035185  
      6.560548  4.433955  0.443829     0.032830   -0.034358    0.035185  
      2.162126  3.216569  6.169228    -0.032830    0.034358    0.035185  
      4.959438  4.934854  3.060318     0.059557    0.005681    0.015032  
      3.763236  2.715669  8.785716    -0.059557   -0.005681    0.015032  
      0.598101  6.540931  3.060318    -0.059557    0.005681   -0.015032  
      8.124573  1.109593  8.785716     0.059557   -0.005681   -0.015032  
      4.399996  4.877379  5.220957     0.062746    0.000335    0.014596  
      4.322678  2.773144 10.946356    -0.062746   -0.000335    0.014596  
      0.038659  6.598406  5.220957    -0.062746    0.000335   -0.014596  
      8.684015  1.052118 10.946356     0.062746   -0.000335   -0.014596  
      2.372443  2.124064  1.739431     0.001770   -0.007239    0.010141  
      6.350230  5.526460  7.464830    -0.001770    0.007239    0.010141  
      6.733780  1.701198  1.739431    -0.001770   -0.007239   -0.010141  
      1.988894  5.949326  7.464830     0.001770    0.007239   -0.010141  
      2.811679  6.048306  0.951557     0.110633    0.132483    0.122751  
      5.910995  1.602218  6.676955    -0.110633   -0.132483    0.122751  
      7.173016  5.427480  0.951557    -0.110633    0.132483   -0.122751  
      1.549658  2.223044  6.676955     0.110633   -0.132483   -0.122751  
      4.707181  4.302981  4.136493    -0.212383   -0.010788   -0.052554  
      4.015493  3.347543  9.861892     0.212383    0.010788   -0.052554  
      0.345844  7.172805  4.136493     0.212383   -0.010788    0.052554  
      8.376830  0.477719  9.861892    -0.212383    0.010788    0.052554  
      2.988324  1.397349  1.170667    -0.005490    0.006484   -0.014056  
      5.734350  6.253175  6.896065     0.005490   -0.006484   -0.014056  
      7.349660  2.427913  1.170667     0.005490    0.006484    0.014056  
      1.373013  5.222611  6.896065    -0.005490   -0.006484    0.014056  
      2.377273  5.572050  1.853153    -0.130949   -0.164653   -0.150678  
      6.345400  2.078474  7.578551     0.130949    0.164653   -0.150678  
      6.738610  5.903736  1.853153     0.130949   -0.164653    0.150678  
      1.984064  1.746788  7.578551    -0.130949    0.164653    0.150678  
      4.762692  3.195889  4.114365     0.263852    0.010918    0.070271  
      3.959981  4.454636  9.839763    -0.263852   -0.010918    0.070271  
      0.401355  0.629373  4.114365    -0.263852    0.010918   -0.070271  
      8.321318  7.021150  9.839763     0.263852   -0.010918   -0.070271  
      0.716092  4.851590  3.463003     0.001316   -0.001276   -0.002601  
      8.006581  2.798934  9.188402    -0.001316    0.001276   -0.002601  
      5.077429  6.624195  3.463003    -0.001316   -0.001276    0.002601  
      3.645245  1.026328  9.188402     0.001316    0.001276    0.002601  
      0.741173  3.152472  3.130741    -0.002823   -0.003014    0.003498  
      7.981501  4.498052  8.856139     0.002823    0.003014    0.003498  
      5.102510  0.672790  3.130741     0.002823   -0.003014   -0.003498  
      3.620164  6.977734  8.856139    -0.002823    0.003014   -0.003498  
      1.385738  3.727029  4.604545     0.001336   -0.000351   -0.001988  
      7.336936  3.923495 10.329944    -0.001336    0.000351   -0.001988  
      5.747075  0.098233  4.604545    -0.001336   -0.000351    0.001988  
      2.975599  7.552291 10.329944     0.001336    0.000351    0.001988  
      7.950181  4.680417  4.997469    -0.002704   -0.001882    0.002011  
      0.772493  2.970107 10.722868     0.002704    0.001882    0.002011  
      3.588844  6.795369  4.997469     0.002704   -0.001882   -0.002011  
      5.133830  0.855155 10.722868    -0.002704    0.001882   -0.002011  
      8.132399  3.031491  5.173692     0.000463   -0.000698   -0.001734  
      0.590274  4.619033 10.899090    -0.000463    0.000698   -0.001734  
      3.771062  0.793771  5.173692    -0.000463   -0.000698    0.001734  
      4.951611  6.856753 10.899090     0.000463    0.000698    0.001734  
      0.630904  3.881737  3.882366    -0.003731    0.001329    0.001127  
      8.091770  3.768787  9.607764     0.003731   -0.001329    0.001127  
      4.992241  7.594049  3.882366     0.003731    0.001329   -0.001127  
      3.730432  0.056475  9.607764    -0.003731   -0.001329   -0.001127  
      8.045811  3.792551  4.477018     0.002678    0.001174   -0.001272  
      0.676863  3.857973 10.202416    -0.002678   -0.001174   -0.001272  
      3.684474  0.032711  4.477018    -0.002678    0.001174    0.001272  
      5.038200  7.617813 10.202416     0.002678   -0.001174    0.001272  
      4.723729  3.820327  1.265207    -0.000760    0.000014   -0.000453  
      3.998945  3.830197  6.990605     0.000760   -0.000014   -0.000453  
      0.362392  0.004935  1.265207     0.000760    0.000014    0.000453  
      8.360281  7.645589  6.990605    -0.000760   -0.000014    0.000453  

 113 f  =   29.494400 THz   185.318778 2PiTHz  983.827239 cm-1   121.979075 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.000697   -0.000971    0.000954  
      5.851736  4.410083  7.778322     0.000697   -0.000971   -0.000954  
      7.232275  0.584821  2.052923    -0.000697   -0.000971   -0.000954  
      1.490399  7.065702  7.778322    -0.000697   -0.000971    0.000954  
      1.178486  1.789068  2.037196    -0.002175   -0.000193   -0.002667  
      7.544188  5.861456  7.762595    -0.002175   -0.000193    0.002667  
      5.539823  2.036194  2.037196     0.002175   -0.000193    0.002667  
      3.182851  5.614330  7.762595     0.002175   -0.000193   -0.002667  
      3.887500  5.580352  0.479053     0.005895   -0.016876    0.002022  
      4.835174  2.070172  6.204451     0.005895   -0.016876   -0.002022  
      8.248836  5.895434  0.479053    -0.005895   -0.016876   -0.002022  
      0.473837  1.755090  6.204451    -0.005895   -0.016876    0.002022  
      2.199211  7.041830  0.443829    -0.016538    0.003988    0.003572  
      6.523463  0.608693  6.169228    -0.016538    0.003988   -0.003572  
      6.560548  4.433955  0.443829     0.016538    0.003988   -0.003572  
      2.162126  3.216569  6.169228     0.016538    0.003988    0.003572  
      4.959438  4.934854  3.060318     0.009969   -0.003599   -0.005506  
      3.763236  2.715669  8.785716     0.009969   -0.003599    0.005506  
      0.598101  6.540931  3.060318    -0.009969   -0.003599    0.005506  
      8.124573  1.109593  8.785716    -0.009969   -0.003599   -0.005506  
      4.399996  4.877379  5.220957     0.006841   -0.000267    0.006593  
      4.322678  2.773144 10.946356     0.006841   -0.000267   -0.006593  
      0.038659  6.598406  5.220957    -0.006841   -0.000267   -0.006593  
      8.684015  1.052118 10.946356    -0.006841   -0.000267    0.006593  
      2.372443  2.124064  1.739431    -0.005053    0.002381    0.002219  
      6.350230  5.526460  7.464830    -0.005053    0.002381   -0.002219  
      6.733780  1.701198  1.739431     0.005053    0.002381   -0.002219  
      1.988894  5.949326  7.464830     0.005053    0.002381    0.002219  
      2.811679  6.048306  0.951557     0.012039    0.010702   -0.001368  
      5.910995  1.602218  6.676955     0.012039    0.010702    0.001368  
      7.173016  5.427480  0.951557    -0.012039    0.010702    0.001368  
      1.549658  2.223044  6.676955    -0.012039    0.010702   -0.001368  
      4.707181  4.302981  4.136493    -0.015091    0.001520    0.000609  
      4.015493  3.347543  9.861892    -0.015091    0.001520   -0.000609  
      0.345844  7.172805  4.136493     0.015091    0.001520   -0.000609  
      8.376830  0.477719  9.861892     0.015091    0.001520    0.000609  
      2.988324  1.397349  1.170667     0.000402    0.000530    0.003069  
      5.734350  6.253175  6.896065     0.000402    0.000530   -0.003069  
      7.349660  2.427913  1.170667    -0.000402    0.000530   -0.003069  
      1.373013  5.222611  6.896065    -0.000402    0.000530    0.003069  
      2.377273  5.572050  1.853153    -0.004376   -0.006426   -0.010009  
      6.345400  2.078474  7.578551    -0.004376   -0.006426    0.010009  
      6.738610  5.903736  1.853153     0.004376   -0.006426    0.010009  
      1.984064  1.746788  7.578551     0.004376   -0.006426   -0.010009  
      4.762692  3.195889  4.114365     0.008509    0.001274    0.000890  
      3.959981  4.454636  9.839763     0.008509    0.001274   -0.000890  
      0.401355  0.629373  4.114365    -0.008509    0.001274   -0.000890  
      8.321318  7.021150  9.839763    -0.008509    0.001274    0.000890  
      0.716092  4.851590  3.463003     0.070536    0.017900   -0.005174  
      8.006581  2.798934  9.188402     0.070536    0.017900    0.005174  
      5.077429  6.624195  3.463003    -0.070536    0.017900    0.005174  
      3.645245  1.026328  9.188402    -0.070536    0.017900   -0.005174  
      0.741173  3.152472  3.130741     0.078659   -0.018513   -0.008490  
      7.981501  4.498052  8.856139     0.078659   -0.018513    0.008490  
      5.102510  0.672790  3.130741    -0.078659   -0.018513    0.008490  
      3.620164  6.977734  8.856139    -0.078659   -0.018513   -0.008490  
      1.385738  3.727029  4.604545    -0.015697   -0.012597    0.045487  
      7.336936  3.923495 10.329944    -0.015697   -0.012597   -0.045487  
      5.747075  0.098233  4.604545     0.015697   -0.012597   -0.045487  
      2.975599  7.552291 10.329944     0.015697   -0.012597    0.045487  
      7.950181  4.680417  4.997469     0.117003   -0.009346    0.086867  
      0.772493  2.970107 10.722868     0.117003   -0.009346   -0.086867  
      3.588844  6.795369  4.997469    -0.117003   -0.009346   -0.086867  
      5.133830  0.855155 10.722868    -0.117003   -0.009346    0.086867  
      8.132399  3.031491  5.173692     0.113952    0.046722    0.078473  
      0.590274  4.619033 10.899090     0.113952    0.046722   -0.078473  
      3.771062  0.793771  5.173692    -0.113952    0.046722   -0.078473  
      4.951611  6.856753 10.899090    -0.113952    0.046722    0.078473  
      0.630904  3.881737  3.882366     0.244226    0.030465   -0.126429  
      8.091770  3.768787  9.607764     0.244226    0.030465    0.126429  
      4.992241  7.594049  3.882366    -0.244226    0.030465    0.126429  
      3.730432  0.056475  9.607764    -0.244226    0.030465   -0.126429  
      8.045811  3.792551  4.477018    -0.329383   -0.033230    0.071452  
      0.676863  3.857973 10.202416    -0.329383   -0.033230   -0.071452  
      3.684474  0.032711  4.477018     0.329383   -0.033230   -0.071452  
      5.038200  7.617813 10.202416     0.329383   -0.033230    0.071452  
      4.723729  3.820327  1.265207    -0.006408    0.001585   -0.000777  
      3.998945  3.830197  6.990605    -0.006408    0.001585    0.000777  
      0.362392  0.004935  1.265207     0.006408    0.001585    0.000777  
      8.360281  7.645589  6.990605     0.006408    0.001585   -0.000777  

 114 f  =   29.410549 THz   184.791930 2PiTHz  981.030289 cm-1   121.632298 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.005162    0.006984   -0.001381  
      5.851736  4.410083  7.778322    -0.005162   -0.006984   -0.001381  
      7.232275  0.584821  2.052923    -0.005162    0.006984    0.001381  
      1.490399  7.065702  7.778322     0.005162   -0.006984    0.001381  
      1.178486  1.789068  2.037196    -0.010869   -0.008177   -0.001927  
      7.544188  5.861456  7.762595     0.010869    0.008177   -0.001927  
      5.539823  2.036194  2.037196     0.010869   -0.008177    0.001927  
      3.182851  5.614330  7.762595    -0.010869    0.008177    0.001927  
      3.887500  5.580352  0.479053    -0.009064    0.017848   -0.001704  
      4.835174  2.070172  6.204451     0.009064   -0.017848   -0.001704  
      8.248836  5.895434  0.479053     0.009064    0.017848    0.001704  
      0.473837  1.755090  6.204451    -0.009064   -0.017848    0.001704  
      2.199211  7.041830  0.443829     0.018035   -0.007454   -0.005322  
      6.523463  0.608693  6.169228    -0.018035    0.007454   -0.005322  
      6.560548  4.433955  0.443829    -0.018035   -0.007454    0.005322  
      2.162126  3.216569  6.169228     0.018035    0.007454    0.005322  
      4.959438  4.934854  3.060318     0.008160   -0.003562   -0.005475  
      3.763236  2.715669  8.785716    -0.008160    0.003562   -0.005475  
      0.598101  6.540931  3.060318    -0.008160   -0.003562    0.005475  
      8.124573  1.109593  8.785716     0.008160    0.003562    0.005475  
      4.399996  4.877379  5.220957     0.005973    0.000075    0.006770  
      4.322678  2.773144 10.946356    -0.005973   -0.000075    0.006770  
      0.038659  6.598406  5.220957    -0.005973    0.000075   -0.006770  
      8.684015  1.052118 10.946356     0.005973   -0.000075   -0.006770  
      2.372443  2.124064  1.739431     0.001243    0.003673    0.007158  
      6.350230  5.526460  7.464830    -0.001243   -0.003673    0.007158  
      6.733780  1.701198  1.739431    -0.001243    0.003673   -0.007158  
      1.988894  5.949326  7.464830     0.001243   -0.003673   -0.007158  
      2.811679  6.048306  0.951557    -0.008391   -0.007920    0.003866  
      5.910995  1.602218  6.676955     0.008391    0.007920    0.003866  
      7.173016  5.427480  0.951557     0.008391   -0.007920   -0.003866  
      1.549658  2.223044  6.676955    -0.008391    0.007920   -0.003866  
      4.707181  4.302981  4.136493    -0.015001    0.001610   -0.000096  
      4.015493  3.347543  9.861892     0.015001   -0.001610   -0.000096  
      0.345844  7.172805  4.136493     0.015001    0.001610    0.000096  
      8.376830  0.477719  9.861892    -0.015001   -0.001610    0.000096  
      2.988324  1.397349  1.170667    -0.002540    0.001708   -0.001953  
      5.734350  6.253175  6.896065     0.002540   -0.001708   -0.001953  
      7.349660  2.427913  1.170667     0.002540    0.001708    0.001953  
      1.373013  5.222611  6.896065    -0.002540   -0.001708    0.001953  
      2.377273  5.572050  1.853153     0.002599    0.002666    0.006693  
      6.345400  2.078474  7.578551    -0.002599   -0.002666    0.006693  
      6.738610  5.903736  1.853153    -0.002599    0.002666   -0.006693  
      1.984064  1.746788  7.578551     0.002599   -0.002666   -0.006693  
      4.762692  3.195889  4.114365     0.007970    0.001271    0.001242  
      3.959981  4.454636  9.839763    -0.007970   -0.001271    0.001242  
      0.401355  0.629373  4.114365    -0.007970    0.001271   -0.001242  
      8.321318  7.021150  9.839763     0.007970   -0.001271   -0.001242  
      0.716092  4.851590  3.463003     0.073015    0.018550   -0.003632  
      8.006581  2.798934  9.188402    -0.073015   -0.018550   -0.003632  
      5.077429  6.624195  3.463003    -0.073015    0.018550    0.003632  
      3.645245  1.026328  9.188402     0.073015   -0.018550    0.003632  
      0.741173  3.152472  3.130741     0.078492   -0.019589   -0.007205  
      7.981501  4.498052  8.856139    -0.078492    0.019589   -0.007205  
      5.102510  0.672790  3.130741    -0.078492   -0.019589    0.007205  
      3.620164  6.977734  8.856139     0.078492    0.019589    0.007205  
      1.385738  3.727029  4.604545    -0.017679   -0.014222    0.046475  
      7.336936  3.923495 10.329944     0.017679    0.014222    0.046475  
      5.747075  0.098233  4.604545     0.017679   -0.014222   -0.046475  
      2.975599  7.552291 10.329944    -0.017679    0.014222   -0.046475  
      7.950181  4.680417  4.997469     0.119782   -0.009987    0.087907  
      0.772493  2.970107 10.722868    -0.119782    0.009987    0.087907  
      3.588844  6.795369  4.997469    -0.119782   -0.009987   -0.087907  
      5.133830  0.855155 10.722868     0.119782    0.009987   -0.087907  
      8.132399  3.031491  5.173692     0.118914    0.047881    0.079243  
      0.590274  4.619033 10.899090    -0.118914   -0.047881    0.079243  
      3.771062  0.793771  5.173692    -0.118914    0.047881   -0.079243  
      4.951611  6.856753 10.899090     0.118914   -0.047881   -0.079243  
      0.630904  3.881737  3.882366     0.239835    0.031789   -0.126429  
      8.091770  3.768787  9.607764    -0.239835   -0.031789   -0.126429  
      4.992241  7.594049  3.882366    -0.239835    0.031789    0.126429  
      3.730432  0.056475  9.607764     0.239835   -0.031789    0.126429  
      8.045811  3.792551  4.477018    -0.328388   -0.033339    0.069485  
      0.676863  3.857973 10.202416     0.328388    0.033339    0.069485  
      3.684474  0.032711  4.477018     0.328388   -0.033339   -0.069485  
      5.038200  7.617813 10.202416    -0.328388    0.033339   -0.069485  
      4.723729  3.820327  1.265207     0.002944   -0.000535   -0.000201  
      3.998945  3.830197  6.990605    -0.002944    0.000535   -0.000201  
      0.362392  0.004935  1.265207    -0.002944   -0.000535    0.000201  
      8.360281  7.645589  6.990605     0.002944    0.000535    0.000201  

 115 f  =   29.361835 THz   184.485847 2PiTHz  979.405348 cm-1   121.430831 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.008846   -0.007693   -0.001760  
      5.851736  4.410083  7.778322    -0.008846   -0.007693    0.001760  
      7.232275  0.584821  2.052923    -0.008846    0.007693   -0.001760  
      1.490399  7.065702  7.778322    -0.008846    0.007693    0.001760  
      1.178486  1.789068  2.037196     0.009902    0.008753    0.001775  
      7.544188  5.861456  7.762595     0.009902    0.008753   -0.001775  
      5.539823  2.036194  2.037196     0.009902   -0.008753    0.001775  
      3.182851  5.614330  7.762595     0.009902   -0.008753   -0.001775  
      3.887500  5.580352  0.479053     0.005354   -0.012571    0.002547  
      4.835174  2.070172  6.204451     0.005354   -0.012571   -0.002547  
      8.248836  5.895434  0.479053     0.005354    0.012571    0.002547  
      0.473837  1.755090  6.204451     0.005354    0.012571   -0.002547  
      2.199211  7.041830  0.443829    -0.010796    0.003790    0.005601  
      6.523463  0.608693  6.169228    -0.010796    0.003790   -0.005601  
      6.560548  4.433955  0.443829    -0.010796   -0.003790    0.005601  
      2.162126  3.216569  6.169228    -0.010796   -0.003790   -0.005601  
      4.959438  4.934854  3.060318     0.010989   -0.003869   -0.005914  
      3.763236  2.715669  8.785716     0.010989   -0.003869    0.005914  
      0.598101  6.540931  3.060318     0.010989    0.003869   -0.005914  
      8.124573  1.109593  8.785716     0.010989    0.003869    0.005914  
      4.399996  4.877379  5.220957     0.006928   -0.000437    0.008194  
      4.322678  2.773144 10.946356     0.006928   -0.000437   -0.008194  
      0.038659  6.598406  5.220957     0.006928    0.000437    0.008194  
      8.684015  1.052118 10.946356     0.006928    0.000437   -0.008194  
      2.372443  2.124064  1.739431     0.006059   -0.006496   -0.001158  
      6.350230  5.526460  7.464830     0.006059   -0.006496    0.001158  
      6.733780  1.701198  1.739431     0.006059    0.006496   -0.001158  
      1.988894  5.949326  7.464830     0.006059    0.006496    0.001158  
      2.811679  6.048306  0.951557     0.000276    0.002107   -0.008221  
      5.910995  1.602218  6.676955     0.000276    0.002107    0.008221  
      7.173016  5.427480  0.951557     0.000276   -0.002107   -0.008221  
      1.549658  2.223044  6.676955     0.000276   -0.002107    0.008221  
      4.707181  4.302981  4.136493    -0.023953    0.001334    0.000340  
      4.015493  3.347543  9.861892    -0.023953    0.001334   -0.000340  
      0.345844  7.172805  4.136493    -0.023953   -0.001334    0.000340  
      8.376830  0.477719  9.861892    -0.023953   -0.001334   -0.000340  
      2.988324  1.397349  1.170667    -0.000671    0.001339   -0.007291  
      5.734350  6.253175  6.896065    -0.000671    0.001339    0.007291  
      7.349660  2.427913  1.170667    -0.000671   -0.001339   -0.007291  
      1.373013  5.222611  6.896065    -0.000671   -0.001339    0.007291  
      2.377273  5.572050  1.853153     0.006549    0.007645    0.004154  
      6.345400  2.078474  7.578551     0.006549    0.007645   -0.004154  
      6.738610  5.903736  1.853153     0.006549   -0.007645    0.004154  
      1.984064  1.746788  7.578551     0.006549   -0.007645   -0.004154  
      4.762692  3.195889  4.114365     0.024676    0.001710    0.003997  
      3.959981  4.454636  9.839763     0.024676    0.001710   -0.003997  
      0.401355  0.629373  4.114365     0.024676   -0.001710    0.003997  
      8.321318  7.021150  9.839763     0.024676   -0.001710   -0.003997  
      0.716092  4.851590  3.463003    -0.073546   -0.017088    0.006093  
      8.006581  2.798934  9.188402    -0.073546   -0.017088   -0.006093  
      5.077429  6.624195  3.463003    -0.073546    0.017088    0.006093  
      3.645245  1.026328  9.188402    -0.073546    0.017088   -0.006093  
      0.741173  3.152472  3.130741    -0.076893    0.021066    0.004454  
      7.981501  4.498052  8.856139    -0.076893    0.021066   -0.004454  
      5.102510  0.672790  3.130741    -0.076893   -0.021066    0.004454  
      3.620164  6.977734  8.856139    -0.076893   -0.021066   -0.004454  
      1.385738  3.727029  4.604545     0.018608    0.013012   -0.047822  
      7.336936  3.923495 10.329944     0.018608    0.013012    0.047822  
      5.747075  0.098233  4.604545     0.018608   -0.013012   -0.047822  
      2.975599  7.552291 10.329944     0.018608   -0.013012    0.047822  
      7.950181  4.680417  4.997469    -0.121665    0.011039   -0.089651  
      0.772493  2.970107 10.722868    -0.121665    0.011039    0.089651  
      3.588844  6.795369  4.997469    -0.121665   -0.011039   -0.089651  
      5.133830  0.855155 10.722868    -0.121665   -0.011039    0.089651  
      8.132399  3.031491  5.173692    -0.122263   -0.048181   -0.078708  
      0.590274  4.619033 10.899090    -0.122263   -0.048181    0.078708  
      3.771062  0.793771  5.173692    -0.122263    0.048181   -0.078708  
      4.951611  6.856753 10.899090    -0.122263    0.048181    0.078708  
      0.630904  3.881737  3.882366    -0.237586   -0.031166    0.124449  
      8.091770  3.768787  9.607764    -0.237586   -0.031166   -0.124449  
      4.992241  7.594049  3.882366    -0.237586    0.031166    0.124449  
      3.730432  0.056475  9.607764    -0.237586    0.031166   -0.124449  
      8.045811  3.792551  4.477018     0.328253    0.033502   -0.066096  
      0.676863  3.857973 10.202416     0.328253    0.033502    0.066096  
      3.684474  0.032711  4.477018     0.328253   -0.033502   -0.066096  
      5.038200  7.617813 10.202416     0.328253   -0.033502    0.066096  
      4.723729  3.820327  1.265207     0.002717    0.003419   -0.000808  
      3.998945  3.830197  6.990605     0.002717    0.003419    0.000808  
      0.362392  0.004935  1.265207     0.002717   -0.003419   -0.000808  
      8.360281  7.645589  6.990605     0.002717   -0.003419    0.000808  

 116 f  =   29.289055 THz   184.028561 2PiTHz  976.977690 cm-1   121.129839 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.001051   -0.001455    0.001642  
      5.851736  4.410083  7.778322     0.001051    0.001455    0.001642  
      7.232275  0.584821  2.052923    -0.001051    0.001455    0.001642  
      1.490399  7.065702  7.778322     0.001051   -0.001455    0.001642  
      1.178486  1.789068  2.037196    -0.002770   -0.001878    0.001113  
      7.544188  5.861456  7.762595     0.002770    0.001878    0.001113  
      5.539823  2.036194  2.037196    -0.002770    0.001878    0.001113  
      3.182851  5.614330  7.762595     0.002770   -0.001878    0.001113  
      3.887500  5.580352  0.479053     0.005506   -0.010636    0.003877  
      4.835174  2.070172  6.204451    -0.005506    0.010636    0.003877  
      8.248836  5.895434  0.479053     0.005506    0.010636    0.003877  
      0.473837  1.755090  6.204451    -0.005506   -0.010636    0.003877  
      2.199211  7.041830  0.443829    -0.009614    0.004224    0.005657  
      6.523463  0.608693  6.169228     0.009614   -0.004224    0.005657  
      6.560548  4.433955  0.443829    -0.009614   -0.004224    0.005657  
      2.162126  3.216569  6.169228     0.009614    0.004224    0.005657  
      4.959438  4.934854  3.060318    -0.011458    0.004832    0.007145  
      3.763236  2.715669  8.785716     0.011458   -0.004832    0.007145  
      0.598101  6.540931  3.060318    -0.011458   -0.004832    0.007145  
      8.124573  1.109593  8.785716     0.011458    0.004832    0.007145  
      4.399996  4.877379  5.220957    -0.007636    0.001869   -0.008929  
      4.322678  2.773144 10.946356     0.007636   -0.001869   -0.008929  
      0.038659  6.598406  5.220957    -0.007636   -0.001869   -0.008929  
      8.684015  1.052118 10.946356     0.007636    0.001869   -0.008929  
      2.372443  2.124064  1.739431    -0.001751    0.004277   -0.000866  
      6.350230  5.526460  7.464830     0.001751   -0.004277   -0.000866  
      6.733780  1.701198  1.739431    -0.001751   -0.004277   -0.000866  
      1.988894  5.949326  7.464830     0.001751    0.004277   -0.000866  
      2.811679  6.048306  0.951557    -0.002219   -0.001972   -0.011107  
      5.910995  1.602218  6.676955     0.002219    0.001972   -0.011107  
      7.173016  5.427480  0.951557    -0.002219    0.001972   -0.011107  
      1.549658  2.223044  6.676955     0.002219   -0.001972   -0.011107  
      4.707181  4.302981  4.136493     0.025191   -0.004410    0.002269  
      4.015493  3.347543  9.861892    -0.025191    0.004410    0.002269  
      0.345844  7.172805  4.136493     0.025191    0.004410    0.002269  
      8.376830  0.477719  9.861892    -0.025191   -0.004410    0.002269  
      2.988324  1.397349  1.170667     0.000918   -0.001150    0.004964  
      5.734350  6.253175  6.896065    -0.000918    0.001150    0.004964  
      7.349660  2.427913  1.170667     0.000918    0.001150    0.004964  
      1.373013  5.222611  6.896065    -0.000918   -0.001150    0.004964  
      2.377273  5.572050  1.853153     0.009972    0.011107    0.007262  
      6.345400  2.078474  7.578551    -0.009972   -0.011107    0.007262  
      6.738610  5.903736  1.853153     0.009972   -0.011107    0.007262  
      1.984064  1.746788  7.578551    -0.009972    0.011107    0.007262  
      4.762692  3.195889  4.114365    -0.026108   -0.002612   -0.006730  
      3.959981  4.454636  9.839763     0.026108    0.002612   -0.006730  
      0.401355  0.629373  4.114365    -0.026108    0.002612   -0.006730  
      8.321318  7.021150  9.839763     0.026108   -0.002612   -0.006730  
      0.716092  4.851590  3.463003     0.073167    0.018161   -0.003118  
      8.006581  2.798934  9.188402    -0.073167   -0.018161   -0.003118  
      5.077429  6.624195  3.463003     0.073167   -0.018161   -0.003118  
      3.645245  1.026328  9.188402    -0.073167    0.018161   -0.003118  
      0.741173  3.152472  3.130741     0.079898   -0.020491   -0.005038  
      7.981501  4.498052  8.856139    -0.079898    0.020491   -0.005038  
      5.102510  0.672790  3.130741     0.079898    0.020491   -0.005038  
      3.620164  6.977734  8.856139    -0.079898   -0.020491   -0.005038  
      1.385738  3.727029  4.604545    -0.019091   -0.012787    0.047427  
      7.336936  3.923495 10.329944     0.019091    0.012787    0.047427  
      5.747075  0.098233  4.604545    -0.019091    0.012787    0.047427  
      2.975599  7.552291 10.329944     0.019091   -0.012787    0.047427  
      7.950181  4.680417  4.997469     0.125301   -0.010661    0.089568  
      0.772493  2.970107 10.722868    -0.125301    0.010661    0.089568  
      3.588844  6.795369  4.997469     0.125301    0.010661    0.089568  
      5.133830  0.855155 10.722868    -0.125301   -0.010661    0.089568  
      8.132399  3.031491  5.173692     0.123935    0.049584    0.079904  
      0.590274  4.619033 10.899090    -0.123935   -0.049584    0.079904  
      3.771062  0.793771  5.173692     0.123935   -0.049584    0.079904  
      4.951611  6.856753 10.899090    -0.123935    0.049584    0.079904  
      0.630904  3.881737  3.882366     0.234518    0.030369   -0.124156  
      8.091770  3.768787  9.607764    -0.234518   -0.030369   -0.124156  
      4.992241  7.594049  3.882366     0.234518   -0.030369   -0.124156  
      3.730432  0.056475  9.607764    -0.234518    0.030369   -0.124156  
      8.045811  3.792551  4.477018    -0.327669   -0.033311    0.065796  
      0.676863  3.857973 10.202416     0.327669    0.033311    0.065796  
      3.684474  0.032711  4.477018    -0.327669    0.033311    0.065796  
      5.038200  7.617813 10.202416     0.327669   -0.033311    0.065796  
      4.723729  3.820327  1.265207     0.000850    0.001155   -0.001340  
      3.998945  3.830197  6.990605    -0.000850   -0.001155   -0.001340  
      0.362392  0.004935  1.265207     0.000850   -0.001155   -0.001340  
      8.360281  7.645589  6.990605    -0.000850    0.001155   -0.001340  

 117 f  =   23.547455 THz   147.953021 2PiTHz  785.458515 cm-1    97.384479 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.083952   -0.030188    0.017426  
      5.851736  4.410083  7.778322    -0.083952   -0.030188   -0.017426  
      7.232275  0.584821  2.052923    -0.083952    0.030188    0.017426  
      1.490399  7.065702  7.778322    -0.083952    0.030188   -0.017426  
      1.178486  1.789068  2.037196     0.039622    0.077911    0.017748  
      7.544188  5.861456  7.762595     0.039622    0.077911   -0.017748  
      5.539823  2.036194  2.037196     0.039622   -0.077911    0.017748  
      3.182851  5.614330  7.762595     0.039622   -0.077911   -0.017748  
      3.887500  5.580352  0.479053     0.097381   -0.153659    0.065623  
      4.835174  2.070172  6.204451     0.097381   -0.153659   -0.065623  
      8.248836  5.895434  0.479053     0.097381    0.153659    0.065623  
      0.473837  1.755090  6.204451     0.097381    0.153659   -0.065623  
      2.199211  7.041830  0.443829    -0.171784    0.081384    0.069869  
      6.523463  0.608693  6.169228    -0.171784    0.081384   -0.069869  
      6.560548  4.433955  0.443829    -0.171784   -0.081384    0.069869  
      2.162126  3.216569  6.169228    -0.171784   -0.081384   -0.069869  
      4.959438  4.934854  3.060318    -0.036652    0.084059    0.192578  
      3.763236  2.715669  8.785716    -0.036652    0.084059   -0.192578  
      0.598101  6.540931  3.060318    -0.036652   -0.084059    0.192578  
      8.124573  1.109593  8.785716    -0.036652   -0.084059   -0.192578  
      4.399996  4.877379  5.220957     0.041425    0.099506   -0.188171  
      4.322678  2.773144 10.946356     0.041425    0.099506    0.188171  
      0.038659  6.598406  5.220957     0.041425   -0.099506   -0.188171  
      8.684015  1.052118 10.946356     0.041425   -0.099506    0.188171  
      2.372443  2.124064  1.739431     0.039484   -0.041719   -0.034315  
      6.350230  5.526460  7.464830     0.039484   -0.041719    0.034315  
      6.733780  1.701198  1.739431     0.039484    0.041719   -0.034315  
      1.988894  5.949326  7.464830     0.039484    0.041719    0.034315  
      2.811679  6.048306  0.951557     0.057118    0.060072   -0.120061  
      5.910995  1.602218  6.676955     0.057118    0.060072    0.120061  
      7.173016  5.427480  0.951557     0.057118   -0.060072   -0.120061  
      1.549658  2.223044  6.676955     0.057118   -0.060072    0.120061  
      4.707181  4.302981  4.136493     0.007260   -0.155618   -0.008169  
      4.015493  3.347543  9.861892     0.007260   -0.155618    0.008169  
      0.345844  7.172805  4.136493     0.007260    0.155618   -0.008169  
      8.376830  0.477719  9.861892     0.007260    0.155618    0.008169  
      2.988324  1.397349  1.170667     0.009716   -0.011367   -0.011995  
      5.734350  6.253175  6.896065     0.009716   -0.011367    0.011995  
      7.349660  2.427913  1.170667     0.009716    0.011367   -0.011995  
      1.373013  5.222611  6.896065     0.009716    0.011367    0.011995  
      2.377273  5.572050  1.853153     0.018591    0.020708   -0.031125  
      6.345400  2.078474  7.578551     0.018591    0.020708    0.031125  
      6.738610  5.903736  1.853153     0.018591   -0.020708   -0.031125  
      1.984064  1.746788  7.578551     0.018591   -0.020708    0.031125  
      4.762692  3.195889  4.114365    -0.003889   -0.045132   -0.002665  
      3.959981  4.454636  9.839763    -0.003889   -0.045132    0.002665  
      0.401355  0.629373  4.114365    -0.003889    0.045132   -0.002665  
      8.321318  7.021150  9.839763    -0.003889    0.045132    0.002665  
      0.716092  4.851590  3.463003    -0.021846   -0.008532   -0.023357  
      8.006581  2.798934  9.188402    -0.021846   -0.008532    0.023357  
      5.077429  6.624195  3.463003    -0.021846    0.008532   -0.023357  
      3.645245  1.026328  9.188402    -0.021846    0.008532    0.023357  
      0.741173  3.152472  3.130741     0.027143   -0.030794    0.028090  
      7.981501  4.498052  8.856139     0.027143   -0.030794   -0.028090  
      5.102510  0.672790  3.130741     0.027143    0.030794    0.028090  
      3.620164  6.977734  8.856139     0.027143    0.030794   -0.028090  
      1.385738  3.727029  4.604545    -0.010216    0.038738    0.014583  
      7.336936  3.923495 10.329944    -0.010216    0.038738   -0.014583  
      5.747075  0.098233  4.604545    -0.010216   -0.038738    0.014583  
      2.975599  7.552291 10.329944    -0.010216   -0.038738   -0.014583  
      7.950181  4.680417  4.997469     0.027503   -0.006410    0.020552  
      0.772493  2.970107 10.722868     0.027503   -0.006410   -0.020552  
      3.588844  6.795369  4.997469     0.027503    0.006410    0.020552  
      5.133830  0.855155 10.722868     0.027503    0.006410   -0.020552  
      8.132399  3.031491  5.173692     0.002044   -0.010069   -0.013670  
      0.590274  4.619033 10.899090     0.002044   -0.010069    0.013670  
      3.771062  0.793771  5.173692     0.002044    0.010069   -0.013670  
      4.951611  6.856753 10.899090     0.002044    0.010069    0.013670  
      0.630904  3.881737  3.882366    -0.002028   -0.009291   -0.008346  
      8.091770  3.768787  9.607764    -0.002028   -0.009291    0.008346  
      4.992241  7.594049  3.882366    -0.002028    0.009291   -0.008346  
      3.730432  0.056475  9.607764    -0.002028    0.009291    0.008346  
      8.045811  3.792551  4.477018     0.000092    0.006866    0.001403  
      0.676863  3.857973 10.202416     0.000092    0.006866   -0.001403  
      3.684474  0.032711  4.477018     0.000092   -0.006866    0.001403  
      5.038200  7.617813 10.202416     0.000092   -0.006866   -0.001403  
      4.723729  3.820327  1.265207     0.005587   -0.000270   -0.037897  
      3.998945  3.830197  6.990605     0.005587   -0.000270    0.037897  
      0.362392  0.004935  1.265207     0.005587    0.000270   -0.037897  
      8.360281  7.645589  6.990605     0.005587    0.000270    0.037897  

 118 f  =   23.512546 THz   147.733684 2PiTHz  784.294090 cm-1    97.240109 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.038949    0.009612   -0.011941  
      5.851736  4.410083  7.778322    -0.038949   -0.009612   -0.011941  
      7.232275  0.584821  2.052923     0.038949   -0.009612   -0.011941  
      1.490399  7.065702  7.778322    -0.038949    0.009612   -0.011941  
      1.178486  1.789068  2.037196    -0.013871   -0.038446   -0.009548  
      7.544188  5.861456  7.762595     0.013871    0.038446   -0.009548  
      5.539823  2.036194  2.037196    -0.013871    0.038446   -0.009548  
      3.182851  5.614330  7.762595     0.013871   -0.038446   -0.009548  
      3.887500  5.580352  0.479053     0.098868   -0.165219    0.074984  
      4.835174  2.070172  6.204451    -0.098868    0.165219    0.074984  
      8.248836  5.895434  0.479053     0.098868    0.165219    0.074984  
      0.473837  1.755090  6.204451    -0.098868   -0.165219    0.074984  
      2.199211  7.041830  0.443829    -0.181320    0.084113    0.075154  
      6.523463  0.608693  6.169228     0.181320   -0.084113    0.075154  
      6.560548  4.433955  0.443829    -0.181320   -0.084113    0.075154  
      2.162126  3.216569  6.169228     0.181320    0.084113    0.075154  
      4.959438  4.934854  3.060318     0.033321   -0.089229   -0.195024  
      3.763236  2.715669  8.785716    -0.033321    0.089229   -0.195024  
      0.598101  6.540931  3.060318     0.033321    0.089229   -0.195024  
      8.124573  1.109593  8.785716    -0.033321   -0.089229   -0.195024  
      4.399996  4.877379  5.220957    -0.040800   -0.098329    0.188329  
      4.322678  2.773144 10.946356     0.040800    0.098329    0.188329  
      0.038659  6.598406  5.220957    -0.040800    0.098329    0.188329  
      8.684015  1.052118 10.946356     0.040800   -0.098329    0.188329  
      2.372443  2.124064  1.739431    -0.018186    0.020638    0.014512  
      6.350230  5.526460  7.464830     0.018186   -0.020638    0.014512  
      6.733780  1.701198  1.739431    -0.018186   -0.020638    0.014512  
      1.988894  5.949326  7.464830     0.018186    0.020638    0.014512  
      2.811679  6.048306  0.951557     0.062377    0.069654   -0.125238  
      5.910995  1.602218  6.676955    -0.062377   -0.069654   -0.125238  
      7.173016  5.427480  0.951557     0.062377   -0.069654   -0.125238  
      1.549658  2.223044  6.676955    -0.062377    0.069654   -0.125238  
      4.707181  4.302981  4.136493    -0.005606    0.161122    0.002000  
      4.015493  3.347543  9.861892     0.005606   -0.161122    0.002000  
      0.345844  7.172805  4.136493    -0.005606   -0.161122    0.002000  
      8.376830  0.477719  9.861892     0.005606    0.161122    0.002000  
      2.988324  1.397349  1.170667    -0.003638    0.008103    0.002793  
      5.734350  6.253175  6.896065     0.003638   -0.008103    0.002793  
      7.349660  2.427913  1.170667    -0.003638   -0.008103    0.002793  
      1.373013  5.222611  6.896065     0.003638    0.008103    0.002793  
      2.377273  5.572050  1.853153     0.019714    0.019089   -0.035186  
      6.345400  2.078474  7.578551    -0.019714   -0.019089   -0.035186  
      6.738610  5.903736  1.853153     0.019714   -0.019089   -0.035186  
      1.984064  1.746788  7.578551    -0.019714    0.019089   -0.035186  
      4.762692  3.195889  4.114365     0.006129    0.046598    0.001403  
      3.959981  4.454636  9.839763    -0.006129   -0.046598    0.001403  
      0.401355  0.629373  4.114365     0.006129   -0.046598    0.001403  
      8.321318  7.021150  9.839763    -0.006129    0.046598    0.001403  
      0.716092  4.851590  3.463003     0.026819    0.010378    0.028923  
      8.006581  2.798934  9.188402    -0.026819   -0.010378    0.028923  
      5.077429  6.624195  3.463003     0.026819   -0.010378    0.028923  
      3.645245  1.026328  9.188402    -0.026819    0.010378    0.028923  
      0.741173  3.152472  3.130741    -0.023236    0.035140   -0.033655  
      7.981501  4.498052  8.856139     0.023236   -0.035140   -0.033655  
      5.102510  0.672790  3.130741    -0.023236   -0.035140   -0.033655  
      3.620164  6.977734  8.856139     0.023236    0.035140   -0.033655  
      1.385738  3.727029  4.604545     0.009766   -0.043606   -0.015980  
      7.336936  3.923495 10.329944    -0.009766    0.043606   -0.015980  
      5.747075  0.098233  4.604545     0.009766    0.043606   -0.015980  
      2.975599  7.552291 10.329944    -0.009766   -0.043606   -0.015980  
      7.950181  4.680417  4.997469    -0.023715    0.006547   -0.018775  
      0.772493  2.970107 10.722868     0.023715   -0.006547   -0.018775  
      3.588844  6.795369  4.997469    -0.023715   -0.006547   -0.018775  
      5.133830  0.855155 10.722868     0.023715    0.006547   -0.018775  
      8.132399  3.031491  5.173692    -0.003225    0.010247    0.014462  
      0.590274  4.619033 10.899090     0.003225   -0.010247    0.014462  
      3.771062  0.793771  5.173692    -0.003225   -0.010247    0.014462  
      4.951611  6.856753 10.899090     0.003225    0.010247    0.014462  
      0.630904  3.881737  3.882366     0.002902    0.005811    0.008504  
      8.091770  3.768787  9.607764    -0.002902   -0.005811    0.008504  
      4.992241  7.594049  3.882366     0.002902   -0.005811    0.008504  
      3.730432  0.056475  9.607764    -0.002902    0.005811    0.008504  
      8.045811  3.792551  4.477018    -0.007127   -0.007798    0.002190  
      0.676863  3.857973 10.202416     0.007127    0.007798    0.002190  
      3.684474  0.032711  4.477018    -0.007127    0.007798    0.002190  
      5.038200  7.617813 10.202416     0.007127   -0.007798    0.002190  
      4.723729  3.820327  1.265207     0.004504    0.009768   -0.012373  
      3.998945  3.830197  6.990605    -0.004504   -0.009768   -0.012373  
      0.362392  0.004935  1.265207     0.004504   -0.009768   -0.012373  
      8.360281  7.645589  6.990605    -0.004504    0.009768   -0.012373  

 119 f  =   23.437437 THz   147.261757 2PiTHz  781.788707 cm-1    96.929481 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.030456   -0.011097    0.010992  
      5.851736  4.410083  7.778322    -0.030456   -0.011097   -0.010992  
      7.232275  0.584821  2.052923     0.030456   -0.011097   -0.010992  
      1.490399  7.065702  7.778322     0.030456   -0.011097    0.010992  
      1.178486  1.789068  2.037196     0.009770    0.032752    0.002843  
      7.544188  5.861456  7.762595     0.009770    0.032752   -0.002843  
      5.539823  2.036194  2.037196    -0.009770    0.032752   -0.002843  
      3.182851  5.614330  7.762595    -0.009770    0.032752    0.002843  
      3.887500  5.580352  0.479053    -0.063331    0.109654   -0.044183  
      4.835174  2.070172  6.204451    -0.063331    0.109654    0.044183  
      8.248836  5.895434  0.479053     0.063331    0.109654    0.044183  
      0.473837  1.755090  6.204451     0.063331    0.109654   -0.044183  
      2.199211  7.041830  0.443829     0.117283   -0.060732   -0.051382  
      6.523463  0.608693  6.169228     0.117283   -0.060732    0.051382  
      6.560548  4.433955  0.443829    -0.117283   -0.060732    0.051382  
      2.162126  3.216569  6.169228    -0.117283   -0.060732   -0.051382  
      4.959438  4.934854  3.060318     0.047667   -0.106782   -0.242436  
      3.763236  2.715669  8.785716     0.047667   -0.106782    0.242436  
      0.598101  6.540931  3.060318    -0.047667   -0.106782    0.242436  
      8.124573  1.109593  8.785716    -0.047667   -0.106782   -0.242436  
      4.399996  4.877379  5.220957    -0.050060   -0.120801    0.235863  
      4.322678  2.773144 10.946356    -0.050060   -0.120801   -0.235863  
      0.038659  6.598406  5.220957     0.050060   -0.120801   -0.235863  
      8.684015  1.052118 10.946356     0.050060   -0.120801    0.235863  
      2.372443  2.124064  1.739431     0.015230   -0.014106   -0.009550  
      6.350230  5.526460  7.464830     0.015230   -0.014106    0.009550  
      6.733780  1.701198  1.739431    -0.015230   -0.014106    0.009550  
      1.988894  5.949326  7.464830    -0.015230   -0.014106   -0.009550  
      2.811679  6.048306  0.951557    -0.039417   -0.042974    0.080779  
      5.910995  1.602218  6.676955    -0.039417   -0.042974   -0.080779  
      7.173016  5.427480  0.951557     0.039417   -0.042974   -0.080779  
      1.549658  2.223044  6.676955     0.039417   -0.042974    0.080779  
      4.707181  4.302981  4.136493    -0.006636    0.199207    0.004669  
      4.015493  3.347543  9.861892    -0.006636    0.199207   -0.004669  
      0.345844  7.172805  4.136493     0.006636    0.199207   -0.004669  
      8.376830  0.477719  9.861892     0.006636    0.199207    0.004669  
      2.988324  1.397349  1.170667     0.002952   -0.005434   -0.002722  
      5.734350  6.253175  6.896065     0.002952   -0.005434    0.002722  
      7.349660  2.427913  1.170667    -0.002952   -0.005434    0.002722  
      1.373013  5.222611  6.896065    -0.002952   -0.005434   -0.002722  
      2.377273  5.572050  1.853153    -0.014283   -0.011734    0.022283  
      6.345400  2.078474  7.578551    -0.014283   -0.011734   -0.022283  
      6.738610  5.903736  1.853153     0.014283   -0.011734   -0.022283  
      1.984064  1.746788  7.578551     0.014283   -0.011734    0.022283  
      4.762692  3.195889  4.114365     0.002917    0.057649    0.002396  
      3.959981  4.454636  9.839763     0.002917    0.057649   -0.002396  
      0.401355  0.629373  4.114365    -0.002917    0.057649   -0.002396  
      8.321318  7.021150  9.839763    -0.002917    0.057649    0.002396  
      0.716092  4.851590  3.463003    -0.032291   -0.008486   -0.026362  
      8.006581  2.798934  9.188402    -0.032291   -0.008486    0.026362  
      5.077429  6.624195  3.463003     0.032291   -0.008486    0.026362  
      3.645245  1.026328  9.188402     0.032291   -0.008486   -0.026362  
      0.741173  3.152472  3.130741     0.025610   -0.036072    0.033954  
      7.981501  4.498052  8.856139     0.025610   -0.036072   -0.033954  
      5.102510  0.672790  3.130741    -0.025610   -0.036072   -0.033954  
      3.620164  6.977734  8.856139    -0.025610   -0.036072    0.033954  
      1.385738  3.727029  4.604545    -0.005921    0.049554    0.013482  
      7.336936  3.923495 10.329944    -0.005921    0.049554   -0.013482  
      5.747075  0.098233  4.604545     0.005921    0.049554   -0.013482  
      2.975599  7.552291 10.329944     0.005921    0.049554    0.013482  
      7.950181  4.680417  4.997469     0.027943   -0.004694    0.016282  
      0.772493  2.970107 10.722868     0.027943   -0.004694   -0.016282  
      3.588844  6.795369  4.997469    -0.027943   -0.004694   -0.016282  
      5.133830  0.855155 10.722868    -0.027943   -0.004694    0.016282  
      8.132399  3.031491  5.173692    -0.001589   -0.008285   -0.012430  
      0.590274  4.619033 10.899090    -0.001589   -0.008285    0.012430  
      3.771062  0.793771  5.173692     0.001589   -0.008285    0.012430  
      4.951611  6.856753 10.899090     0.001589   -0.008285   -0.012430  
      0.630904  3.881737  3.882366    -0.000395   -0.009939   -0.007495  
      8.091770  3.768787  9.607764    -0.000395   -0.009939    0.007495  
      4.992241  7.594049  3.882366     0.000395   -0.009939    0.007495  
      3.730432  0.056475  9.607764     0.000395   -0.009939   -0.007495  
      8.045811  3.792551  4.477018     0.003859    0.007440   -0.003668  
      0.676863  3.857973 10.202416     0.003859    0.007440    0.003668  
      3.684474  0.032711  4.477018    -0.003859    0.007440    0.003668  
      5.038200  7.617813 10.202416    -0.003859    0.007440   -0.003668  
      4.723729  3.820327  1.265207     0.015181    0.012416    0.021764  
      3.998945  3.830197  6.990605     0.015181    0.012416   -0.021764  
      0.362392  0.004935  1.265207    -0.015181    0.012416   -0.021764  
      8.360281  7.645589  6.990605    -0.015181    0.012416    0.021764  

 120 f  =   23.427235 THz   147.197660 2PiTHz  781.448427 cm-1    96.887292 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.009085   -0.005260   -0.001004  
      5.851736  4.410083  7.778322     0.009085    0.005260   -0.001004  
      7.232275  0.584821  2.052923     0.009085   -0.005260    0.001004  
      1.490399  7.065702  7.778322    -0.009085    0.005260    0.001004  
      1.178486  1.789068  2.037196     0.003655    0.013829    0.000392  
      7.544188  5.861456  7.762595    -0.003655   -0.013829    0.000392  
      5.539823  2.036194  2.037196    -0.003655    0.013829   -0.000392  
      3.182851  5.614330  7.762595     0.003655   -0.013829   -0.000392  
      3.887500  5.580352  0.479053     0.087973   -0.141504    0.060465  
      4.835174  2.070172  6.204451    -0.087973    0.141504    0.060465  
      8.248836  5.895434  0.479053    -0.087973   -0.141504   -0.060465  
      0.473837  1.755090  6.204451     0.087973    0.141504   -0.060465  
      2.199211  7.041830  0.443829    -0.148672    0.075847    0.062151  
      6.523463  0.608693  6.169228     0.148672   -0.075847    0.062151  
      6.560548  4.433955  0.443829     0.148672    0.075847   -0.062151  
      2.162126  3.216569  6.169228    -0.148672   -0.075847   -0.062151  
      4.959438  4.934854  3.060318     0.039926   -0.097668   -0.224433  
      3.763236  2.715669  8.785716    -0.039926    0.097668   -0.224433  
      0.598101  6.540931  3.060318    -0.039926   -0.097668    0.224433  
      8.124573  1.109593  8.785716     0.039926    0.097668    0.224433  
      4.399996  4.877379  5.220957    -0.046116   -0.110315    0.215834  
      4.322678  2.773144 10.946356     0.046116    0.110315    0.215834  
      0.038659  6.598406  5.220957     0.046116   -0.110315   -0.215834  
      8.684015  1.052118 10.946356    -0.046116    0.110315   -0.215834  
      2.372443  2.124064  1.739431     0.010022   -0.001728   -0.001445  
      6.350230  5.526460  7.464830    -0.010022    0.001728   -0.001445  
      6.733780  1.701198  1.739431    -0.010022   -0.001728    0.001445  
      1.988894  5.949326  7.464830     0.010022    0.001728    0.001445  
      2.811679  6.048306  0.951557     0.053608    0.054031   -0.106069  
      5.910995  1.602218  6.676955    -0.053608   -0.054031   -0.106069  
      7.173016  5.427480  0.951557    -0.053608    0.054031    0.106069  
      1.549658  2.223044  6.676955     0.053608   -0.054031    0.106069  
      4.707181  4.302981  4.136493    -0.005817    0.183511    0.004816  
      4.015493  3.347543  9.861892     0.005817   -0.183511    0.004816  
      0.345844  7.172805  4.136493     0.005817    0.183511   -0.004816  
      8.376830  0.477719  9.861892    -0.005817   -0.183511   -0.004816  
      2.988324  1.397349  1.170667     0.001638   -0.000549   -0.001354  
      5.734350  6.253175  6.896065    -0.001638    0.000549   -0.001354  
      7.349660  2.427913  1.170667    -0.001638   -0.000549    0.001354  
      1.373013  5.222611  6.896065     0.001638    0.000549    0.001354  
      2.377273  5.572050  1.853153     0.015149    0.019310   -0.028091  
      6.345400  2.078474  7.578551    -0.015149   -0.019310   -0.028091  
      6.738610  5.903736  1.853153    -0.015149    0.019310    0.028091  
      1.984064  1.746788  7.578551     0.015149   -0.019310    0.028091  
      4.762692  3.195889  4.114365     0.003860    0.053322    0.001552  
      3.959981  4.454636  9.839763    -0.003860   -0.053322    0.001552  
      0.401355  0.629373  4.114365    -0.003860    0.053322   -0.001552  
      8.321318  7.021150  9.839763     0.003860   -0.053322   -0.001552  
      0.716092  4.851590  3.463003    -0.026166   -0.010006   -0.030013  
      8.006581  2.798934  9.188402     0.026166    0.010006   -0.030013  
      5.077429  6.624195  3.463003     0.026166   -0.010006    0.030013  
      3.645245  1.026328  9.188402    -0.026166    0.010006    0.030013  
      0.741173  3.152472  3.130741     0.024334   -0.036390    0.035512  
      7.981501  4.498052  8.856139    -0.024334    0.036390    0.035512  
      5.102510  0.672790  3.130741    -0.024334   -0.036390   -0.035512  
      3.620164  6.977734  8.856139     0.024334    0.036390   -0.035512  
      1.385738  3.727029  4.604545    -0.009274    0.046426    0.016664  
      7.336936  3.923495 10.329944     0.009274   -0.046426    0.016664  
      5.747075  0.098233  4.604545     0.009274    0.046426   -0.016664  
      2.975599  7.552291 10.329944    -0.009274   -0.046426   -0.016664  
      7.950181  4.680417  4.997469     0.027311   -0.006684    0.018827  
      0.772493  2.970107 10.722868    -0.027311    0.006684    0.018827  
      3.588844  6.795369  4.997469    -0.027311   -0.006684   -0.018827  
      5.133830  0.855155 10.722868     0.027311    0.006684   -0.018827  
      8.132399  3.031491  5.173692     0.003971   -0.007665   -0.010985  
      0.590274  4.619033 10.899090    -0.003971    0.007665   -0.010985  
      3.771062  0.793771  5.173692    -0.003971   -0.007665    0.010985  
      4.951611  6.856753 10.899090     0.003971    0.007665    0.010985  
      0.630904  3.881737  3.882366    -0.000337   -0.006319   -0.007325  
      8.091770  3.768787  9.607764     0.000337    0.006319   -0.007325  
      4.992241  7.594049  3.882366     0.000337   -0.006319    0.007325  
      3.730432  0.056475  9.607764    -0.000337    0.006319    0.007325  
      8.045811  3.792551  4.477018     0.000096    0.004538   -0.003485  
      0.676863  3.857973 10.202416    -0.000096   -0.004538   -0.003485  
      3.684474  0.032711  4.477018    -0.000096    0.004538    0.003485  
      5.038200  7.617813 10.202416     0.000096   -0.004538    0.003485  
      4.723729  3.820327  1.265207    -0.011797    0.005264   -0.002753  
      3.998945  3.830197  6.990605     0.011797   -0.005264   -0.002753  
      0.362392  0.004935  1.265207     0.011797    0.005264    0.002753  
      8.360281  7.645589  6.990605    -0.011797   -0.005264    0.002753  

 121 f  =   23.350672 THz   146.716600 2PiTHz  778.894558 cm-1    96.570652 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.167074   -0.060325    0.043064  
      5.851736  4.410083  7.778322    -0.167074   -0.060325   -0.043064  
      7.232275  0.584821  2.052923    -0.167074    0.060325    0.043064  
      1.490399  7.065702  7.778322    -0.167074    0.060325   -0.043064  
      1.178486  1.789068  2.037196     0.082902    0.153580    0.048193  
      7.544188  5.861456  7.762595     0.082902    0.153580   -0.048193  
      5.539823  2.036194  2.037196     0.082902   -0.153580    0.048193  
      3.182851  5.614330  7.762595     0.082902   -0.153580   -0.048193  
      3.887500  5.580352  0.479053     0.071500   -0.109465    0.052578  
      4.835174  2.070172  6.204451     0.071500   -0.109465   -0.052578  
      8.248836  5.895434  0.479053     0.071500    0.109465    0.052578  
      0.473837  1.755090  6.204451     0.071500    0.109465   -0.052578  
      2.199211  7.041830  0.443829    -0.122526    0.057935    0.046975  
      6.523463  0.608693  6.169228    -0.122526    0.057935   -0.046975  
      6.560548  4.433955  0.443829    -0.122526   -0.057935    0.046975  
      2.162126  3.216569  6.169228    -0.122526   -0.057935   -0.046975  
      4.959438  4.934854  3.060318     0.036740   -0.073490   -0.181594  
      3.763236  2.715669  8.785716     0.036740   -0.073490    0.181594  
      0.598101  6.540931  3.060318     0.036740    0.073490   -0.181594  
      8.124573  1.109593  8.785716     0.036740    0.073490    0.181594  
      4.399996  4.877379  5.220957    -0.038427   -0.090888    0.178980  
      4.322678  2.773144 10.946356    -0.038427   -0.090888   -0.178980  
      0.038659  6.598406  5.220957    -0.038427    0.090888    0.178980  
      8.684015  1.052118 10.946356    -0.038427    0.090888   -0.178980  
      2.372443  2.124064  1.739431     0.076828   -0.089232   -0.067497  
      6.350230  5.526460  7.464830     0.076828   -0.089232    0.067497  
      6.733780  1.701198  1.739431     0.076828    0.089232   -0.067497  
      1.988894  5.949326  7.464830     0.076828    0.089232    0.067497  
      2.811679  6.048306  0.951557     0.043075    0.046947   -0.081299  
      5.910995  1.602218  6.676955     0.043075    0.046947    0.081299  
      7.173016  5.427480  0.951557     0.043075   -0.046947   -0.081299  
      1.549658  2.223044  6.676955     0.043075   -0.046947    0.081299  
      4.707181  4.302981  4.136493    -0.007609    0.153457    0.004403  
      4.015493  3.347543  9.861892    -0.007609    0.153457   -0.004403  
      0.345844  7.172805  4.136493    -0.007609   -0.153457    0.004403  
      8.376830  0.477719  9.861892    -0.007609   -0.153457   -0.004403  
      2.988324  1.397349  1.170667     0.019625   -0.020633   -0.027276  
      5.734350  6.253175  6.896065     0.019625   -0.020633    0.027276  
      7.349660  2.427913  1.170667     0.019625    0.020633   -0.027276  
      1.373013  5.222611  6.896065     0.019625    0.020633    0.027276  
      2.377273  5.572050  1.853153     0.012856    0.012341   -0.023654  
      6.345400  2.078474  7.578551     0.012856    0.012341    0.023654  
      6.738610  5.903736  1.853153     0.012856   -0.012341   -0.023654  
      1.984064  1.746788  7.578551     0.012856   -0.012341    0.023654  
      4.762692  3.195889  4.114365     0.004442    0.044490    0.001980  
      3.959981  4.454636  9.839763     0.004442    0.044490   -0.001980  
      0.401355  0.629373  4.114365     0.004442   -0.044490    0.001980  
      8.321318  7.021150  9.839763     0.004442   -0.044490   -0.001980  
      0.716092  4.851590  3.463003     0.020901   -0.000041    0.005119  
      8.006581  2.798934  9.188402     0.020901   -0.000041   -0.005119  
      5.077429  6.624195  3.463003     0.020901    0.000041    0.005119  
      3.645245  1.026328  9.188402     0.020901    0.000041   -0.005119  
      0.741173  3.152472  3.130741     0.007266    0.015721   -0.015748  
      7.981501  4.498052  8.856139     0.007266    0.015721    0.015748  
      5.102510  0.672790  3.130741     0.007266   -0.015721   -0.015748  
      3.620164  6.977734  8.856139     0.007266   -0.015721    0.015748  
      1.385738  3.727029  4.604545    -0.011278   -0.029642    0.005091  
      7.336936  3.923495 10.329944    -0.011278   -0.029642   -0.005091  
      5.747075  0.098233  4.604545    -0.011278    0.029642    0.005091  
      2.975599  7.552291 10.329944    -0.011278    0.029642   -0.005091  
      7.950181  4.680417  4.997469    -0.001840   -0.001698    0.003504  
      0.772493  2.970107 10.722868    -0.001840   -0.001698   -0.003504  
      3.588844  6.795369  4.997469    -0.001840    0.001698    0.003504  
      5.133830  0.855155 10.722868    -0.001840    0.001698   -0.003504  
      8.132399  3.031491  5.173692     0.022659    0.009577    0.012414  
      0.590274  4.619033 10.899090     0.022659    0.009577   -0.012414  
      3.771062  0.793771  5.173692     0.022659   -0.009577    0.012414  
      4.951611  6.856753 10.899090     0.022659   -0.009577   -0.012414  
      0.630904  3.881737  3.882366     0.000534    0.012264   -0.005426  
      8.091770  3.768787  9.607764     0.000534    0.012264    0.005426  
      4.992241  7.594049  3.882366     0.000534   -0.012264   -0.005426  
      3.730432  0.056475  9.607764     0.000534   -0.012264    0.005426  
      8.045811  3.792551  4.477018    -0.015186   -0.005388    0.005950  
      0.676863  3.857973 10.202416    -0.015186   -0.005388   -0.005950  
      3.684474  0.032711  4.477018    -0.015186    0.005388    0.005950  
      5.038200  7.617813 10.202416    -0.015186    0.005388   -0.005950  
      4.723729  3.820327  1.265207     0.015232    0.034188   -0.005502  
      3.998945  3.830197  6.990605     0.015232    0.034188    0.005502  
      0.362392  0.004935  1.265207     0.015232   -0.034188   -0.005502  
      8.360281  7.645589  6.990605     0.015232   -0.034188    0.005502  

 122 f  =   23.283402 THz   146.293927 2PiTHz  776.650656 cm-1    96.292444 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.265304    0.092375   -0.064258  
      5.851736  4.410083  7.778322    -0.265304   -0.092375   -0.064258  
      7.232275  0.584821  2.052923     0.265304   -0.092375   -0.064258  
      1.490399  7.065702  7.778322    -0.265304    0.092375   -0.064258  
      1.178486  1.789068  2.037196    -0.128135   -0.244516   -0.070477  
      7.544188  5.861456  7.762595     0.128135    0.244516   -0.070477  
      5.539823  2.036194  2.037196    -0.128135    0.244516   -0.070477  
      3.182851  5.614330  7.762595     0.128135   -0.244516   -0.070477  
      3.887500  5.580352  0.479053    -0.050276    0.076879   -0.033953  
      4.835174  2.070172  6.204451     0.050276   -0.076879   -0.033953  
      8.248836  5.895434  0.479053    -0.050276   -0.076879   -0.033953  
      0.473837  1.755090  6.204451     0.050276    0.076879   -0.033953  
      2.199211  7.041830  0.443829     0.087012   -0.041892   -0.029498  
      6.523463  0.608693  6.169228    -0.087012    0.041892   -0.029498  
      6.560548  4.433955  0.443829     0.087012    0.041892   -0.029498  
      2.162126  3.216569  6.169228    -0.087012   -0.041892   -0.029498  
      4.959438  4.934854  3.060318     0.006786   -0.020918   -0.039850  
      3.763236  2.715669  8.785716    -0.006786    0.020918   -0.039850  
      0.598101  6.540931  3.060318     0.006786    0.020918   -0.039850  
      8.124573  1.109593  8.785716    -0.006786   -0.020918   -0.039850  
      4.399996  4.877379  5.220957    -0.006061   -0.022351    0.037975  
      4.322678  2.773144 10.946356     0.006061    0.022351    0.037975  
      0.038659  6.598406  5.220957    -0.006061    0.022351    0.037975  
      8.684015  1.052118 10.946356     0.006061   -0.022351    0.037975  
      2.372443  2.124064  1.739431    -0.124076    0.141959    0.109774  
      6.350230  5.526460  7.464830     0.124076   -0.141959    0.109774  
      6.733780  1.701198  1.739431    -0.124076   -0.141959    0.109774  
      1.988894  5.949326  7.464830     0.124076    0.141959    0.109774  
      2.811679  6.048306  0.951557    -0.032268   -0.033051    0.060562  
      5.910995  1.602218  6.676955     0.032268    0.033051    0.060562  
      7.173016  5.427480  0.951557    -0.032268    0.033051    0.060562  
      1.549658  2.223044  6.676955     0.032268   -0.033051    0.060562  
      4.707181  4.302981  4.136493    -0.004901    0.032557    0.005181  
      4.015493  3.347543  9.861892     0.004901   -0.032557    0.005181  
      0.345844  7.172805  4.136493    -0.004901   -0.032557    0.005181  
      8.376830  0.477719  9.861892     0.004901    0.032557    0.005181  
      2.988324  1.397349  1.170667    -0.030760    0.036670    0.040592  
      5.734350  6.253175  6.896065     0.030760   -0.036670    0.040592  
      7.349660  2.427913  1.170667    -0.030760   -0.036670    0.040592  
      1.373013  5.222611  6.896065     0.030760    0.036670    0.040592  
      2.377273  5.572050  1.853153    -0.010011   -0.011362    0.015881  
      6.345400  2.078474  7.578551     0.010011    0.011362    0.015881  
      6.738610  5.903736  1.853153    -0.010011    0.011362    0.015881  
      1.984064  1.746788  7.578551     0.010011   -0.011362    0.015881  
      4.762692  3.195889  4.114365     0.000162    0.009249    0.003772  
      3.959981  4.454636  9.839763    -0.000162   -0.009249    0.003772  
      0.401355  0.629373  4.114365     0.000162   -0.009249    0.003772  
      8.321318  7.021150  9.839763    -0.000162    0.009249    0.003772  
      0.716092  4.851590  3.463003     0.001874   -0.003817   -0.015460  
      8.006581  2.798934  9.188402    -0.001874    0.003817   -0.015460  
      5.077429  6.624195  3.463003     0.001874    0.003817   -0.015460  
      3.645245  1.026328  9.188402    -0.001874   -0.003817   -0.015460  
      0.741173  3.152472  3.130741    -0.021920   -0.010462    0.016822  
      7.981501  4.498052  8.856139     0.021920    0.010462    0.016822  
      5.102510  0.672790  3.130741    -0.021920    0.010462    0.016822  
      3.620164  6.977734  8.856139     0.021920   -0.010462    0.016822  
      1.385738  3.727029  4.604545    -0.002512    0.001535    0.008318  
      7.336936  3.923495 10.329944     0.002512   -0.001535    0.008318  
      5.747075  0.098233  4.604545    -0.002512   -0.001535    0.008318  
      2.975599  7.552291 10.329944     0.002512    0.001535    0.008318  
      7.950181  4.680417  4.997469     0.001318   -0.005642    0.005267  
      0.772493  2.970107 10.722868    -0.001318    0.005642    0.005267  
      3.588844  6.795369  4.997469     0.001318    0.005642    0.005267  
      5.133830  0.855155 10.722868    -0.001318   -0.005642    0.005267  
      8.132399  3.031491  5.173692     0.014666   -0.000867   -0.002072  
      0.590274  4.619033 10.899090    -0.014666    0.000867   -0.002072  
      3.771062  0.793771  5.173692     0.014666    0.000867   -0.002072  
      4.951611  6.856753 10.899090    -0.014666   -0.000867   -0.002072  
      0.630904  3.881737  3.882366     0.008947    0.011296    0.002606  
      8.091770  3.768787  9.607764    -0.008947   -0.011296    0.002606  
      4.992241  7.594049  3.882366     0.008947   -0.011296    0.002606  
      3.730432  0.056475  9.607764    -0.008947    0.011296    0.002606  
      8.045811  3.792551  4.477018    -0.000764   -0.005887   -0.009735  
      0.676863  3.857973 10.202416     0.000764    0.005887   -0.009735  
      3.684474  0.032711  4.477018    -0.000764    0.005887   -0.009735  
      5.038200  7.617813 10.202416     0.000764   -0.005887   -0.009735  
      4.723729  3.820327  1.265207    -0.014974   -0.022171    0.019025  
      3.998945  3.830197  6.990605     0.014974    0.022171    0.019025  
      0.362392  0.004935  1.265207    -0.014974    0.022171    0.019025  
      8.360281  7.645589  6.990605     0.014974   -0.022171    0.019025  

 123 f  =   23.254576 THz   146.112813 2PiTHz  775.689150 cm-1    96.173232 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.147295    0.051292   -0.038778  
      5.851736  4.410083  7.778322     0.147295    0.051292    0.038778  
      7.232275  0.584821  2.052923    -0.147295    0.051292    0.038778  
      1.490399  7.065702  7.778322    -0.147295    0.051292   -0.038778  
      1.178486  1.789068  2.037196    -0.073682   -0.139057   -0.039361  
      7.544188  5.861456  7.762595    -0.073682   -0.139057    0.039361  
      5.539823  2.036194  2.037196     0.073682   -0.139057    0.039361  
      3.182851  5.614330  7.762595     0.073682   -0.139057   -0.039361  
      3.887500  5.580352  0.479053     0.112539   -0.176403    0.077875  
      4.835174  2.070172  6.204451     0.112539   -0.176403   -0.077875  
      8.248836  5.895434  0.479053    -0.112539   -0.176403   -0.077875  
      0.473837  1.755090  6.204451    -0.112539   -0.176403    0.077875  
      2.199211  7.041830  0.443829    -0.191701    0.092661    0.079321  
      6.523463  0.608693  6.169228    -0.191701    0.092661   -0.079321  
      6.560548  4.433955  0.443829     0.191701    0.092661   -0.079321  
      2.162126  3.216569  6.169228     0.191701    0.092661    0.079321  
      4.959438  4.934854  3.060318     0.020554   -0.049105   -0.120664  
      3.763236  2.715669  8.785716     0.020554   -0.049105    0.120664  
      0.598101  6.540931  3.060318    -0.020554   -0.049105    0.120664  
      8.124573  1.109593  8.785716    -0.020554   -0.049105   -0.120664  
      4.399996  4.877379  5.220957    -0.028327   -0.061162    0.117224  
      4.322678  2.773144 10.946356    -0.028327   -0.061162   -0.117224  
      0.038659  6.598406  5.220957     0.028327   -0.061162   -0.117224  
      8.684015  1.052118 10.946356     0.028327   -0.061162    0.117224  
      2.372443  2.124064  1.739431    -0.064346    0.081805    0.062380  
      6.350230  5.526460  7.464830    -0.064346    0.081805   -0.062380  
      6.733780  1.701198  1.739431     0.064346    0.081805   -0.062380  
      1.988894  5.949326  7.464830     0.064346    0.081805    0.062380  
      2.811679  6.048306  0.951557     0.060311    0.074004   -0.136665  
      5.910995  1.602218  6.676955     0.060311    0.074004    0.136665  
      7.173016  5.427480  0.951557    -0.060311    0.074004    0.136665  
      1.549658  2.223044  6.676955    -0.060311    0.074004   -0.136665  
      4.707181  4.302981  4.136493    -0.009085    0.102143    0.000558  
      4.015493  3.347543  9.861892    -0.009085    0.102143   -0.000558  
      0.345844  7.172805  4.136493     0.009085    0.102143   -0.000558  
      8.376830  0.477719  9.861892     0.009085    0.102143    0.000558  
      2.988324  1.397349  1.170667    -0.014183    0.023942    0.021994  
      5.734350  6.253175  6.896065    -0.014183    0.023942   -0.021994  
      7.349660  2.427913  1.170667     0.014183    0.023942   -0.021994  
      1.373013  5.222611  6.896065     0.014183    0.023942    0.021994  
      2.377273  5.572050  1.853153     0.019056    0.023578   -0.036768  
      6.345400  2.078474  7.578551     0.019056    0.023578    0.036768  
      6.738610  5.903736  1.853153    -0.019056    0.023578    0.036768  
      1.984064  1.746788  7.578551    -0.019056    0.023578   -0.036768  
      4.762692  3.195889  4.114365     0.005729    0.029567    0.001898  
      3.959981  4.454636  9.839763     0.005729    0.029567   -0.001898  
      0.401355  0.629373  4.114365    -0.005729    0.029567   -0.001898  
      8.321318  7.021150  9.839763    -0.005729    0.029567    0.001898  
      0.716092  4.851590  3.463003    -0.008933    0.005737    0.009244  
      8.006581  2.798934  9.188402    -0.008933    0.005737   -0.009244  
      5.077429  6.624195  3.463003     0.008933    0.005737   -0.009244  
      3.645245  1.026328  9.188402     0.008933    0.005737    0.009244  
      0.741173  3.152472  3.130741    -0.013706    0.000215   -0.000545  
      7.981501  4.498052  8.856139    -0.013706    0.000215    0.000545  
      5.102510  0.672790  3.130741     0.013706    0.000215    0.000545  
      3.620164  6.977734  8.856139     0.013706    0.000215   -0.000545  
      1.385738  3.727029  4.604545     0.013156    0.011196   -0.012071  
      7.336936  3.923495 10.329944     0.013156    0.011196    0.012071  
      5.747075  0.098233  4.604545    -0.013156    0.011196    0.012071  
      2.975599  7.552291 10.329944    -0.013156    0.011196   -0.012071  
      7.950181  4.680417  4.997469    -0.006367    0.007555   -0.017142  
      0.772493  2.970107 10.722868    -0.006367    0.007555    0.017142  
      3.588844  6.795369  4.997469     0.006367    0.007555    0.017142  
      5.133830  0.855155 10.722868     0.006367    0.007555   -0.017142  
      8.132399  3.031491  5.173692    -0.021592   -0.001258    0.000288  
      0.590274  4.619033 10.899090    -0.021592   -0.001258   -0.000288  
      3.771062  0.793771  5.173692     0.021592   -0.001258   -0.000288  
      4.951611  6.856753 10.899090     0.021592   -0.001258    0.000288  
      0.630904  3.881737  3.882366    -0.003244   -0.012030    0.003627  
      8.091770  3.768787  9.607764    -0.003244   -0.012030   -0.003627  
      4.992241  7.594049  3.882366     0.003244   -0.012030   -0.003627  
      3.730432  0.056475  9.607764     0.003244   -0.012030    0.003627  
      8.045811  3.792551  4.477018     0.011395   -0.002756   -0.000915  
      0.676863  3.857973 10.202416     0.011395   -0.002756    0.000915  
      3.684474  0.032711  4.477018    -0.011395   -0.002756    0.000915  
      5.038200  7.617813 10.202416    -0.011395   -0.002756   -0.000915  
      4.723729  3.820327  1.265207    -0.022536    0.024028    0.012197  
      3.998945  3.830197  6.990605    -0.022536    0.024028   -0.012197  
      0.362392  0.004935  1.265207     0.022536    0.024028   -0.012197  
      8.360281  7.645589  6.990605     0.022536    0.024028    0.012197  

 124 f  =   23.200726 THz   145.774462 2PiTHz  773.892901 cm-1    95.950525 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.092900   -0.033308    0.024970  
      5.851736  4.410083  7.778322     0.092900    0.033308    0.024970  
      7.232275  0.584821  2.052923    -0.092900    0.033308    0.024970  
      1.490399  7.065702  7.778322     0.092900   -0.033308    0.024970  
      1.178486  1.789068  2.037196     0.049118    0.087384    0.024740  
      7.544188  5.861456  7.762595    -0.049118   -0.087384    0.024740  
      5.539823  2.036194  2.037196     0.049118   -0.087384    0.024740  
      3.182851  5.614330  7.762595    -0.049118    0.087384    0.024740  
      3.887500  5.580352  0.479053    -0.103185    0.155021   -0.067694  
      4.835174  2.070172  6.204451     0.103185   -0.155021   -0.067694  
      8.248836  5.895434  0.479053    -0.103185   -0.155021   -0.067694  
      0.473837  1.755090  6.204451     0.103185    0.155021   -0.067694  
      2.199211  7.041830  0.443829     0.171489   -0.081787   -0.068821  
      6.523463  0.608693  6.169228    -0.171489    0.081787   -0.068821  
      6.560548  4.433955  0.443829     0.171489    0.081787   -0.068821  
      2.162126  3.216569  6.169228    -0.171489   -0.081787   -0.068821  
      4.959438  4.934854  3.060318     0.040402   -0.075532   -0.190036  
      3.763236  2.715669  8.785716    -0.040402    0.075532   -0.190036  
      0.598101  6.540931  3.060318     0.040402    0.075532   -0.190036  
      8.124573  1.109593  8.785716    -0.040402   -0.075532   -0.190036  
      4.399996  4.877379  5.220957    -0.040524   -0.091877    0.186415  
      4.322678  2.773144 10.946356     0.040524    0.091877    0.186415  
      0.038659  6.598406  5.220957    -0.040524    0.091877    0.186415  
      8.684015  1.052118 10.946356     0.040524   -0.091877    0.186415  
      2.372443  2.124064  1.739431     0.041882   -0.050544   -0.042533  
      6.350230  5.526460  7.464830    -0.041882    0.050544   -0.042533  
      6.733780  1.701198  1.739431     0.041882    0.050544   -0.042533  
      1.988894  5.949326  7.464830    -0.041882   -0.050544   -0.042533  
      2.811679  6.048306  0.951557    -0.055515   -0.063514    0.124148  
      5.910995  1.602218  6.676955     0.055515    0.063514    0.124148  
      7.173016  5.427480  0.951557    -0.055515    0.063514    0.124148  
      1.549658  2.223044  6.676955     0.055515   -0.063514    0.124148  
      4.707181  4.302981  4.136493    -0.008314    0.156817    0.004906  
      4.015493  3.347543  9.861892     0.008314   -0.156817    0.004906  
      0.345844  7.172805  4.136493    -0.008314   -0.156817    0.004906  
      8.376830  0.477719  9.861892     0.008314    0.156817    0.004906  
      2.988324  1.397349  1.170667     0.009634   -0.014535   -0.015028  
      5.734350  6.253175  6.896065    -0.009634    0.014535   -0.015028  
      7.349660  2.427913  1.170667     0.009634    0.014535   -0.015028  
      1.373013  5.222611  6.896065    -0.009634   -0.014535   -0.015028  
      2.377273  5.572050  1.853153    -0.019053   -0.019445    0.033014  
      6.345400  2.078474  7.578551     0.019053    0.019445    0.033014  
      6.738610  5.903736  1.853153    -0.019053    0.019445    0.033014  
      1.984064  1.746788  7.578551     0.019053   -0.019445    0.033014  
      4.762692  3.195889  4.114365     0.003560    0.045487    0.001714  
      3.959981  4.454636  9.839763    -0.003560   -0.045487    0.001714  
      0.401355  0.629373  4.114365     0.003560   -0.045487    0.001714  
      8.321318  7.021150  9.839763    -0.003560    0.045487    0.001714  
      0.716092  4.851590  3.463003     0.016854   -0.002268   -0.002776  
      8.006581  2.798934  9.188402    -0.016854    0.002268   -0.002776  
      5.077429  6.624195  3.463003     0.016854    0.002268   -0.002776  
      3.645245  1.026328  9.188402    -0.016854   -0.002268   -0.002776  
      0.741173  3.152472  3.130741     0.003771    0.009788   -0.007373  
      7.981501  4.498052  8.856139    -0.003771   -0.009788   -0.007373  
      5.102510  0.672790  3.130741     0.003771   -0.009788   -0.007373  
      3.620164  6.977734  8.856139    -0.003771    0.009788   -0.007373  
      1.385738  3.727029  4.604545    -0.011810   -0.024936    0.008395  
      7.336936  3.923495 10.329944     0.011810    0.024936    0.008395  
      5.747075  0.098233  4.604545    -0.011810    0.024936    0.008395  
      2.975599  7.552291 10.329944     0.011810   -0.024936    0.008395  
      7.950181  4.680417  4.997469    -0.006584   -0.002451    0.002085  
      0.772493  2.970107 10.722868     0.006584    0.002451    0.002085  
      3.588844  6.795369  4.997469    -0.006584    0.002451    0.002085  
      5.133830  0.855155 10.722868     0.006584   -0.002451    0.002085  
      8.132399  3.031491  5.173692     0.025366    0.010380    0.012504  
      0.590274  4.619033 10.899090    -0.025366   -0.010380    0.012504  
      3.771062  0.793771  5.173692     0.025366   -0.010380    0.012504  
      4.951611  6.856753 10.899090    -0.025366    0.010380    0.012504  
      0.630904  3.881737  3.882366     0.002111    0.018568   -0.002301  
      8.091770  3.768787  9.607764    -0.002111   -0.018568   -0.002301  
      4.992241  7.594049  3.882366     0.002111   -0.018568   -0.002301  
      3.730432  0.056475  9.607764    -0.002111    0.018568   -0.002301  
      8.045811  3.792551  4.477018    -0.010242   -0.005944    0.002464  
      0.676863  3.857973 10.202416     0.010242    0.005944    0.002464  
      3.684474  0.032711  4.477018    -0.010242    0.005944    0.002464  
      5.038200  7.617813 10.202416     0.010242   -0.005944    0.002464  
      4.723729  3.820327  1.265207    -0.002991   -0.006802    0.002888  
      3.998945  3.830197  6.990605     0.002991    0.006802    0.002888  
      0.362392  0.004935  1.265207    -0.002991    0.006802    0.002888  
      8.360281  7.645589  6.990605     0.002991   -0.006802    0.002888  

 125 f  =   23.182677 THz   145.661053 2PiTHz  773.290830 cm-1    95.875878 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.257274   -0.093781    0.065245  
      5.851736  4.410083  7.778322     0.257274    0.093781    0.065245  
      7.232275  0.584821  2.052923     0.257274   -0.093781   -0.065245  
      1.490399  7.065702  7.778322    -0.257274    0.093781   -0.065245  
      1.178486  1.789068  2.037196     0.126378    0.243530    0.067202  
      7.544188  5.861456  7.762595    -0.126378   -0.243530    0.067202  
      5.539823  2.036194  2.037196    -0.126378    0.243530   -0.067202  
      3.182851  5.614330  7.762595     0.126378   -0.243530   -0.067202  
      3.887500  5.580352  0.479053    -0.051289    0.083245   -0.036822  
      4.835174  2.070172  6.204451     0.051289   -0.083245   -0.036822  
      8.248836  5.895434  0.479053     0.051289    0.083245    0.036822  
      0.473837  1.755090  6.204451    -0.051289   -0.083245    0.036822  
      2.199211  7.041830  0.443829     0.088819   -0.043481   -0.038555  
      6.523463  0.608693  6.169228    -0.088819    0.043481   -0.038555  
      6.560548  4.433955  0.443829    -0.088819   -0.043481    0.038555  
      2.162126  3.216569  6.169228     0.088819    0.043481    0.038555  
      4.959438  4.934854  3.060318     0.015787   -0.026144   -0.056954  
      3.763236  2.715669  8.785716    -0.015787    0.026144   -0.056954  
      0.598101  6.540931  3.060318    -0.015787   -0.026144    0.056954  
      8.124573  1.109593  8.785716     0.015787    0.026144    0.056954  
      4.399996  4.877379  5.220957    -0.017085   -0.029442    0.055381  
      4.322678  2.773144 10.946356     0.017085    0.029442    0.055381  
      0.038659  6.598406  5.220957     0.017085   -0.029442   -0.055381  
      8.684015  1.052118 10.946356    -0.017085    0.029442   -0.055381  
      2.372443  2.124064  1.739431     0.115894   -0.141162   -0.106721  
      6.350230  5.526460  7.464830    -0.115894    0.141162   -0.106721  
      6.733780  1.701198  1.739431    -0.115894   -0.141162    0.106721  
      1.988894  5.949326  7.464830     0.115894    0.141162    0.106721  
      2.811679  6.048306  0.951557    -0.025705   -0.035883    0.066075  
      5.910995  1.602218  6.676955     0.025705    0.035883    0.066075  
      7.173016  5.427480  0.951557     0.025705   -0.035883   -0.066075  
      1.549658  2.223044  6.676955    -0.025705    0.035883   -0.066075  
      4.707181  4.302981  4.136493    -0.000477    0.047191    0.000867  
      4.015493  3.347543  9.861892     0.000477   -0.047191    0.000867  
      0.345844  7.172805  4.136493     0.000477    0.047191   -0.000867  
      8.376830  0.477719  9.861892    -0.000477   -0.047191   -0.000867  
      2.988324  1.397349  1.170667     0.026898   -0.038950   -0.038646  
      5.734350  6.253175  6.896065    -0.026898    0.038950   -0.038646  
      7.349660  2.427913  1.170667    -0.026898   -0.038950    0.038646  
      1.373013  5.222611  6.896065     0.026898    0.038950    0.038646  
      2.377273  5.572050  1.853153    -0.009764   -0.009181    0.018321  
      6.345400  2.078474  7.578551     0.009764    0.009181    0.018321  
      6.738610  5.903736  1.853153     0.009764   -0.009181   -0.018321  
      1.984064  1.746788  7.578551    -0.009764    0.009181   -0.018321  
      4.762692  3.195889  4.114365    -0.000423    0.013681    0.001777  
      3.959981  4.454636  9.839763     0.000423   -0.013681    0.001777  
      0.401355  0.629373  4.114365     0.000423    0.013681   -0.001777  
      8.321318  7.021150  9.839763    -0.000423   -0.013681   -0.001777  
      0.716092  4.851590  3.463003    -0.005358    0.004561    0.016890  
      8.006581  2.798934  9.188402     0.005358   -0.004561    0.016890  
      5.077429  6.624195  3.463003     0.005358    0.004561   -0.016890  
      3.645245  1.026328  9.188402    -0.005358   -0.004561   -0.016890  
      0.741173  3.152472  3.130741     0.022809    0.009625   -0.016965  
      7.981501  4.498052  8.856139    -0.022809   -0.009625   -0.016965  
      5.102510  0.672790  3.130741    -0.022809    0.009625    0.016965  
      3.620164  6.977734  8.856139     0.022809   -0.009625    0.016965  
      1.385738  3.727029  4.604545     0.000266    0.002811   -0.004641  
      7.336936  3.923495 10.329944    -0.000266   -0.002811   -0.004641  
      5.747075  0.098233  4.604545    -0.000266    0.002811    0.004641  
      2.975599  7.552291 10.329944     0.000266   -0.002811    0.004641  
      7.950181  4.680417  4.997469     0.006981    0.006310   -0.005274  
      0.772493  2.970107 10.722868    -0.006981   -0.006310   -0.005274  
      3.588844  6.795369  4.997469    -0.006981    0.006310    0.005274  
      5.133830  0.855155 10.722868     0.006981   -0.006310    0.005274  
      8.132399  3.031491  5.173692    -0.009479    0.005447    0.006015  
      0.590274  4.619033 10.899090     0.009479   -0.005447    0.006015  
      3.771062  0.793771  5.173692     0.009479    0.005447   -0.006015  
      4.951611  6.856753 10.899090    -0.009479   -0.005447   -0.006015  
      0.630904  3.881737  3.882366    -0.006194   -0.013928   -0.006107  
      8.091770  3.768787  9.607764     0.006194    0.013928   -0.006107  
      4.992241  7.594049  3.882366     0.006194   -0.013928    0.006107  
      3.730432  0.056475  9.607764    -0.006194    0.013928    0.006107  
      8.045811  3.792551  4.477018    -0.002318    0.005014    0.005145  
      0.676863  3.857973 10.202416     0.002318   -0.005014    0.005145  
      3.684474  0.032711  4.477018     0.002318    0.005014   -0.005145  
      5.038200  7.617813 10.202416    -0.002318   -0.005014   -0.005145  
      4.723729  3.820327  1.265207     0.023652   -0.014955   -0.001828  
      3.998945  3.830197  6.990605    -0.023652    0.014955   -0.001828  
      0.362392  0.004935  1.265207    -0.023652   -0.014955    0.001828  
      8.360281  7.645589  6.990605     0.023652    0.014955    0.001828  

 126 f  =   23.115598 THz   145.239583 2PiTHz  771.053314 cm-1    95.598461 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.212081   -0.070624    0.055476  
      5.851736  4.410083  7.778322    -0.212081   -0.070624   -0.055476  
      7.232275  0.584821  2.052923    -0.212081    0.070624    0.055476  
      1.490399  7.065702  7.778322    -0.212081    0.070624   -0.055476  
      1.178486  1.789068  2.037196     0.101195    0.199532    0.059274  
      7.544188  5.861456  7.762595     0.101195    0.199532   -0.059274  
      5.539823  2.036194  2.037196     0.101195   -0.199532    0.059274  
      3.182851  5.614330  7.762595     0.101195   -0.199532   -0.059274  
      3.887500  5.580352  0.479053    -0.090955    0.147974   -0.067936  
      4.835174  2.070172  6.204451    -0.090955    0.147974    0.067936  
      8.248836  5.895434  0.479053    -0.090955   -0.147974   -0.067936  
      0.473837  1.755090  6.204451    -0.090955   -0.147974    0.067936  
      2.199211  7.041830  0.443829     0.161367   -0.072419   -0.070109  
      6.523463  0.608693  6.169228     0.161367   -0.072419    0.070109  
      6.560548  4.433955  0.443829     0.161367    0.072419   -0.070109  
      2.162126  3.216569  6.169228     0.161367    0.072419    0.070109  
      4.959438  4.934854  3.060318    -0.009357    0.041257    0.076120  
      3.763236  2.715669  8.785716    -0.009357    0.041257   -0.076120  
      0.598101  6.540931  3.060318    -0.009357   -0.041257    0.076120  
      8.124573  1.109593  8.785716    -0.009357   -0.041257   -0.076120  
      4.399996  4.877379  5.220957     0.014047    0.026657   -0.061658  
      4.322678  2.773144 10.946356     0.014047    0.026657    0.061658  
      0.038659  6.598406  5.220957     0.014047   -0.026657   -0.061658  
      8.684015  1.052118 10.946356     0.014047   -0.026657    0.061658  
      2.372443  2.124064  1.739431     0.097743   -0.113988   -0.090724  
      6.350230  5.526460  7.464830     0.097743   -0.113988    0.090724  
      6.733780  1.701198  1.739431     0.097743    0.113988   -0.090724  
      1.988894  5.949326  7.464830     0.097743    0.113988    0.090724  
      2.811679  6.048306  0.951557    -0.052648   -0.063415    0.113240  
      5.910995  1.602218  6.676955    -0.052648   -0.063415   -0.113240  
      7.173016  5.427480  0.951557    -0.052648    0.063415    0.113240  
      1.549658  2.223044  6.676955    -0.052648    0.063415   -0.113240  
      4.707181  4.302981  4.136493     0.000956   -0.056110    0.016553  
      4.015493  3.347543  9.861892     0.000956   -0.056110   -0.016553  
      0.345844  7.172805  4.136493     0.000956    0.056110    0.016553  
      8.376830  0.477719  9.861892     0.000956    0.056110   -0.016553  
      2.988324  1.397349  1.170667     0.023449   -0.030664   -0.032020  
      5.734350  6.253175  6.896065     0.023449   -0.030664    0.032020  
      7.349660  2.427913  1.170667     0.023449    0.030664   -0.032020  
      1.373013  5.222611  6.896065     0.023449    0.030664    0.032020  
      2.377273  5.572050  1.853153    -0.017903   -0.015818    0.031619  
      6.345400  2.078474  7.578551    -0.017903   -0.015818   -0.031619  
      6.738610  5.903736  1.853153    -0.017903    0.015818    0.031619  
      1.984064  1.746788  7.578551    -0.017903    0.015818   -0.031619  
      4.762692  3.195889  4.114365    -0.004542   -0.016215   -0.000636  
      3.959981  4.454636  9.839763    -0.004542   -0.016215    0.000636  
      0.401355  0.629373  4.114365    -0.004542    0.016215   -0.000636  
      8.321318  7.021150  9.839763    -0.004542    0.016215    0.000636  
      0.716092  4.851590  3.463003    -0.006419    0.005564    0.017358  
      8.006581  2.798934  9.188402    -0.006419    0.005564   -0.017358  
      5.077429  6.624195  3.463003    -0.006419   -0.005564    0.017358  
      3.645245  1.026328  9.188402    -0.006419   -0.005564   -0.017358  
      0.741173  3.152472  3.130741     0.014751    0.009466   -0.016822  
      7.981501  4.498052  8.856139     0.014751    0.009466    0.016822  
      5.102510  0.672790  3.130741     0.014751   -0.009466   -0.016822  
      3.620164  6.977734  8.856139     0.014751   -0.009466    0.016822  
      1.385738  3.727029  4.604545     0.004461    0.003051   -0.009176  
      7.336936  3.923495 10.329944     0.004461    0.003051    0.009176  
      5.747075  0.098233  4.604545     0.004461   -0.003051   -0.009176  
      2.975599  7.552291 10.329944     0.004461   -0.003051    0.009176  
      7.950181  4.680417  4.997469     0.006950    0.006705   -0.005626  
      0.772493  2.970107 10.722868     0.006950    0.006705    0.005626  
      3.588844  6.795369  4.997469     0.006950   -0.006705   -0.005626  
      5.133830  0.855155 10.722868     0.006950   -0.006705    0.005626  
      8.132399  3.031491  5.173692    -0.010812    0.003518    0.004356  
      0.590274  4.619033 10.899090    -0.010812    0.003518   -0.004356  
      3.771062  0.793771  5.173692    -0.010812   -0.003518    0.004356  
      4.951611  6.856753 10.899090    -0.010812   -0.003518   -0.004356  
      0.630904  3.881737  3.882366    -0.007349   -0.016359   -0.010998  
      8.091770  3.768787  9.607764    -0.007349   -0.016359    0.010998  
      4.992241  7.594049  3.882366    -0.007349    0.016359   -0.010998  
      3.730432  0.056475  9.607764    -0.007349    0.016359    0.010998  
      8.045811  3.792551  4.477018    -0.002055    0.006230    0.004594  
      0.676863  3.857973 10.202416    -0.002055    0.006230   -0.004594  
      3.684474  0.032711  4.477018    -0.002055   -0.006230    0.004594  
      5.038200  7.617813 10.202416    -0.002055   -0.006230   -0.004594  
      4.723729  3.820327  1.265207     0.001937   -0.003948   -0.006974  
      3.998945  3.830197  6.990605     0.001937   -0.003948    0.006974  
      0.362392  0.004935  1.265207     0.001937    0.003948   -0.006974  
      8.360281  7.645589  6.990605     0.001937    0.003948    0.006974  

 127 f  =   23.113614 THz   145.227120 2PiTHz  770.987153 cm-1    95.590258 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.116976   -0.042781    0.026875  
      5.851736  4.410083  7.778322     0.116976    0.042781    0.026875  
      7.232275  0.584821  2.052923     0.116976   -0.042781   -0.026875  
      1.490399  7.065702  7.778322    -0.116976    0.042781   -0.026875  
      1.178486  1.789068  2.037196     0.055639    0.103363    0.027197  
      7.544188  5.861456  7.762595    -0.055639   -0.103363    0.027197  
      5.539823  2.036194  2.037196    -0.055639    0.103363   -0.027197  
      3.182851  5.614330  7.762595     0.055639   -0.103363   -0.027197  
      3.887500  5.580352  0.479053     0.110770   -0.175203    0.075896  
      4.835174  2.070172  6.204451    -0.110770    0.175203    0.075896  
      8.248836  5.895434  0.479053    -0.110770   -0.175203   -0.075896  
      0.473837  1.755090  6.204451     0.110770    0.175203   -0.075896  
      2.199211  7.041830  0.443829    -0.198076    0.095520    0.077690  
      6.523463  0.608693  6.169228     0.198076   -0.095520    0.077690  
      6.560548  4.433955  0.443829     0.198076    0.095520   -0.077690  
      2.162126  3.216569  6.169228    -0.198076   -0.095520   -0.077690  
      4.959438  4.934854  3.060318    -0.032692    0.062311    0.148901  
      3.763236  2.715669  8.785716     0.032692   -0.062311    0.148901  
      0.598101  6.540931  3.060318     0.032692    0.062311   -0.148901  
      8.124573  1.109593  8.785716    -0.032692   -0.062311   -0.148901  
      4.399996  4.877379  5.220957     0.032549    0.075707   -0.147777  
      4.322678  2.773144 10.946356    -0.032549   -0.075707   -0.147777  
      0.038659  6.598406  5.220957    -0.032549    0.075707    0.147777  
      8.684015  1.052118 10.946356     0.032549   -0.075707    0.147777  
      2.372443  2.124064  1.739431     0.048063   -0.065031   -0.045070  
      6.350230  5.526460  7.464830    -0.048063    0.065031   -0.045070  
      6.733780  1.701198  1.739431    -0.048063   -0.065031    0.045070  
      1.988894  5.949326  7.464830     0.048063    0.065031    0.045070  
      2.811679  6.048306  0.951557     0.062133    0.078491   -0.135869  
      5.910995  1.602218  6.676955    -0.062133   -0.078491   -0.135869  
      7.173016  5.427480  0.951557    -0.062133    0.078491    0.135869  
      1.549658  2.223044  6.676955     0.062133   -0.078491    0.135869  
      4.707181  4.302981  4.136493     0.009101   -0.126279   -0.001413  
      4.015493  3.347543  9.861892    -0.009101    0.126279   -0.001413  
      0.345844  7.172805  4.136493    -0.009101   -0.126279    0.001413  
      8.376830  0.477719  9.861892     0.009101    0.126279    0.001413  
      2.988324  1.397349  1.170667     0.013485   -0.015031   -0.017041  
      5.734350  6.253175  6.896065    -0.013485    0.015031   -0.017041  
      7.349660  2.427913  1.170667    -0.013485   -0.015031    0.017041  
      1.373013  5.222611  6.896065     0.013485    0.015031    0.017041  
      2.377273  5.572050  1.853153     0.021720    0.023661   -0.036347  
      6.345400  2.078474  7.578551    -0.021720   -0.023661   -0.036347  
      6.738610  5.903736  1.853153    -0.021720    0.023661    0.036347  
      1.984064  1.746788  7.578551     0.021720   -0.023661    0.036347  
      4.762692  3.195889  4.114365    -0.004224   -0.036129   -0.002298  
      3.959981  4.454636  9.839763     0.004224    0.036129   -0.002298  
      0.401355  0.629373  4.114365     0.004224   -0.036129    0.002298  
      8.321318  7.021150  9.839763    -0.004224    0.036129    0.002298  
      0.716092  4.851590  3.463003     0.018551   -0.004838   -0.007275  
      8.006581  2.798934  9.188402    -0.018551    0.004838   -0.007275  
      5.077429  6.624195  3.463003    -0.018551   -0.004838    0.007275  
      3.645245  1.026328  9.188402     0.018551    0.004838    0.007275  
      0.741173  3.152472  3.130741     0.008976    0.004403   -0.002752  
      7.981501  4.498052  8.856139    -0.008976   -0.004403   -0.002752  
      5.102510  0.672790  3.130741    -0.008976    0.004403    0.002752  
      3.620164  6.977734  8.856139     0.008976   -0.004403    0.002752  
      1.385738  3.727029  4.604545    -0.015593   -0.018372    0.013490  
      7.336936  3.923495 10.329944     0.015593    0.018372    0.013490  
      5.747075  0.098233  4.604545     0.015593   -0.018372   -0.013490  
      2.975599  7.552291 10.329944    -0.015593    0.018372   -0.013490  
      7.950181  4.680417  4.997469     0.004532   -0.007242    0.014164  
      0.772493  2.970107 10.722868    -0.004532    0.007242    0.014164  
      3.588844  6.795369  4.997469    -0.004532   -0.007242   -0.014164  
      5.133830  0.855155 10.722868     0.004532    0.007242   -0.014164  
      8.132399  3.031491  5.173692     0.026649    0.006294    0.006883  
      0.590274  4.619033 10.899090    -0.026649   -0.006294    0.006883  
      3.771062  0.793771  5.173692    -0.026649    0.006294   -0.006883  
      4.951611  6.856753 10.899090     0.026649   -0.006294   -0.006883  
      0.630904  3.881737  3.882366     0.003959    0.013481   -0.003640  
      8.091770  3.768787  9.607764    -0.003959   -0.013481   -0.003640  
      4.992241  7.594049  3.882366    -0.003959    0.013481    0.003640  
      3.730432  0.056475  9.607764     0.003959   -0.013481    0.003640  
      8.045811  3.792551  4.477018    -0.016145   -0.003739    0.000464  
      0.676863  3.857973 10.202416     0.016145    0.003739    0.000464  
      3.684474  0.032711  4.477018     0.016145   -0.003739   -0.000464  
      5.038200  7.617813 10.202416    -0.016145    0.003739   -0.000464  
      4.723729  3.820327  1.265207    -0.005376    0.005189    0.002698  
      3.998945  3.830197  6.990605     0.005376   -0.005189    0.002698  
      0.362392  0.004935  1.265207     0.005376    0.005189   -0.002698  
      8.360281  7.645589  6.990605    -0.005376   -0.005189   -0.002698  

 128 f  =   23.089312 THz   145.074426 2PiTHz  770.176521 cm-1    95.489753 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.239359    0.088684   -0.057716  
      5.851736  4.410083  7.778322     0.239359    0.088684    0.057716  
      7.232275  0.584821  2.052923    -0.239359    0.088684    0.057716  
      1.490399  7.065702  7.778322    -0.239359    0.088684   -0.057716  
      1.178486  1.789068  2.037196    -0.116603   -0.223398   -0.059996  
      7.544188  5.861456  7.762595    -0.116603   -0.223398    0.059996  
      5.539823  2.036194  2.037196     0.116603   -0.223398    0.059996  
      3.182851  5.614330  7.762595     0.116603   -0.223398   -0.059996  
      3.887500  5.580352  0.479053    -0.078309    0.122706   -0.052565  
      4.835174  2.070172  6.204451    -0.078309    0.122706    0.052565  
      8.248836  5.895434  0.479053     0.078309    0.122706    0.052565  
      0.473837  1.755090  6.204451     0.078309    0.122706   -0.052565  
      2.199211  7.041830  0.443829     0.134864   -0.066909   -0.048212  
      6.523463  0.608693  6.169228     0.134864   -0.066909    0.048212  
      6.560548  4.433955  0.443829    -0.134864   -0.066909    0.048212  
      2.162126  3.216569  6.169228    -0.134864   -0.066909   -0.048212  
      4.959438  4.934854  3.060318    -0.008939    0.018420    0.045271  
      3.763236  2.715669  8.785716    -0.008939    0.018420   -0.045271  
      0.598101  6.540931  3.060318     0.008939    0.018420   -0.045271  
      8.124573  1.109593  8.785716     0.008939    0.018420    0.045271  
      4.399996  4.877379  5.220957     0.008382    0.024182   -0.041812  
      4.322678  2.773144 10.946356     0.008382    0.024182    0.041812  
      0.038659  6.598406  5.220957    -0.008382    0.024182    0.041812  
      8.684015  1.052118 10.946356    -0.008382    0.024182   -0.041812  
      2.372443  2.124064  1.739431    -0.109906    0.130598    0.097427  
      6.350230  5.526460  7.464830    -0.109906    0.130598   -0.097427  
      6.733780  1.701198  1.739431     0.109906    0.130598   -0.097427  
      1.988894  5.949326  7.464830     0.109906    0.130598    0.097427  
      2.811679  6.048306  0.951557    -0.047337   -0.054103    0.094391  
      5.910995  1.602218  6.676955    -0.047337   -0.054103   -0.094391  
      7.173016  5.427480  0.951557     0.047337   -0.054103   -0.094391  
      1.549658  2.223044  6.676955     0.047337   -0.054103    0.094391  
      4.707181  4.302981  4.136493     0.000776   -0.036620   -0.002961  
      4.015493  3.347543  9.861892     0.000776   -0.036620    0.002961  
      0.345844  7.172805  4.136493    -0.000776   -0.036620    0.002961  
      8.376830  0.477719  9.861892    -0.000776   -0.036620   -0.002961  
      2.988324  1.397349  1.170667    -0.026173    0.033983    0.036725  
      5.734350  6.253175  6.896065    -0.026173    0.033983   -0.036725  
      7.349660  2.427913  1.170667     0.026173    0.033983   -0.036725  
      1.373013  5.222611  6.896065     0.026173    0.033983    0.036725  
      2.377273  5.572050  1.853153    -0.014824   -0.018505    0.024602  
      6.345400  2.078474  7.578551    -0.014824   -0.018505   -0.024602  
      6.738610  5.903736  1.853153     0.014824   -0.018505   -0.024602  
      1.984064  1.746788  7.578551     0.014824   -0.018505    0.024602  
      4.762692  3.195889  4.114365    -0.001019   -0.010527   -0.000872  
      3.959981  4.454636  9.839763    -0.001019   -0.010527    0.000872  
      0.401355  0.629373  4.114365     0.001019   -0.010527    0.000872  
      8.321318  7.021150  9.839763     0.001019   -0.010527   -0.000872  
      0.716092  4.851590  3.463003     0.002828   -0.003729   -0.015463  
      8.006581  2.798934  9.188402     0.002828   -0.003729    0.015463  
      5.077429  6.624195  3.463003    -0.002828   -0.003729    0.015463  
      3.645245  1.026328  9.188402    -0.002828   -0.003729   -0.015463  
      0.741173  3.152472  3.130741    -0.017598   -0.011151    0.017033  
      7.981501  4.498052  8.856139    -0.017598   -0.011151   -0.017033  
      5.102510  0.672790  3.130741     0.017598   -0.011151   -0.017033  
      3.620164  6.977734  8.856139     0.017598   -0.011151    0.017033  
      1.385738  3.727029  4.604545    -0.006005   -0.001011    0.010317  
      7.336936  3.923495 10.329944    -0.006005   -0.001011   -0.010317  
      5.747075  0.098233  4.604545     0.006005   -0.001011   -0.010317  
      2.975599  7.552291 10.329944     0.006005   -0.001011    0.010317  
      7.950181  4.680417  4.997469     0.004594   -0.006959    0.008531  
      0.772493  2.970107 10.722868     0.004594   -0.006959   -0.008531  
      3.588844  6.795369  4.997469    -0.004594   -0.006959   -0.008531  
      5.133830  0.855155 10.722868    -0.004594   -0.006959    0.008531  
      8.132399  3.031491  5.173692     0.019248    0.001524    0.000002  
      0.590274  4.619033 10.899090     0.019248    0.001524   -0.000002  
      3.771062  0.793771  5.173692    -0.019248    0.001524   -0.000002  
      4.951611  6.856753 10.899090    -0.019248    0.001524    0.000002  
      0.630904  3.881737  3.882366     0.007989    0.012069   -0.001621  
      8.091770  3.768787  9.607764     0.007989    0.012069    0.001621  
      4.992241  7.594049  3.882366    -0.007989    0.012069    0.001621  
      3.730432  0.056475  9.607764    -0.007989    0.012069   -0.001621  
      8.045811  3.792551  4.477018    -0.001801   -0.005349   -0.010354  
      0.676863  3.857973 10.202416    -0.001801   -0.005349    0.010354  
      3.684474  0.032711  4.477018     0.001801   -0.005349    0.010354  
      5.038200  7.617813 10.202416     0.001801   -0.005349   -0.010354  
      4.723729  3.820327  1.265207    -0.008097    0.000488   -0.003217  
      3.998945  3.830197  6.990605    -0.008097    0.000488    0.003217  
      0.362392  0.004935  1.265207     0.008097    0.000488    0.003217  
      8.360281  7.645589  6.990605     0.008097    0.000488   -0.003217  

 129 f  =   18.176359 THz   114.205432 2PiTHz  606.298056 cm-1    75.171405 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.013190   -0.000243   -0.000950  
      5.851736  4.410083  7.778322    -0.013190   -0.000243    0.000950  
      7.232275  0.584821  2.052923    -0.013190    0.000243   -0.000950  
      1.490399  7.065702  7.778322    -0.013190    0.000243    0.000950  
      1.178486  1.789068  2.037196    -0.010558    0.012126   -0.030944  
      7.544188  5.861456  7.762595    -0.010558    0.012126    0.030944  
      5.539823  2.036194  2.037196    -0.010558   -0.012126   -0.030944  
      3.182851  5.614330  7.762595    -0.010558   -0.012126    0.030944  
      3.887500  5.580352  0.479053    -0.013387    0.027347   -0.013693  
      4.835174  2.070172  6.204451    -0.013387    0.027347    0.013693  
      8.248836  5.895434  0.479053    -0.013387   -0.027347   -0.013693  
      0.473837  1.755090  6.204451    -0.013387   -0.027347    0.013693  
      2.199211  7.041830  0.443829     0.027097    0.010956    0.006928  
      6.523463  0.608693  6.169228     0.027097    0.010956   -0.006928  
      6.560548  4.433955  0.443829     0.027097   -0.010956    0.006928  
      2.162126  3.216569  6.169228     0.027097   -0.010956   -0.006928  
      4.959438  4.934854  3.060318     0.030844   -0.018958   -0.015888  
      3.763236  2.715669  8.785716     0.030844   -0.018958    0.015888  
      0.598101  6.540931  3.060318     0.030844    0.018958   -0.015888  
      8.124573  1.109593  8.785716     0.030844    0.018958    0.015888  
      4.399996  4.877379  5.220957    -0.008121   -0.040985    0.053894  
      4.322678  2.773144 10.946356    -0.008121   -0.040985   -0.053894  
      0.038659  6.598406  5.220957    -0.008121    0.040985    0.053894  
      8.684015  1.052118 10.946356    -0.008121    0.040985   -0.053894  
      2.372443  2.124064  1.739431     0.011694   -0.009937    0.009503  
      6.350230  5.526460  7.464830     0.011694   -0.009937   -0.009503  
      6.733780  1.701198  1.739431     0.011694    0.009937    0.009503  
      1.988894  5.949326  7.464830     0.011694    0.009937   -0.009503  
      2.811679  6.048306  0.951557    -0.015374   -0.008525    0.007590  
      5.910995  1.602218  6.676955    -0.015374   -0.008525   -0.007590  
      7.173016  5.427480  0.951557    -0.015374    0.008525    0.007590  
      1.549658  2.223044  6.676955    -0.015374    0.008525   -0.007590  
      4.707181  4.302981  4.136493    -0.010925    0.026354    0.009572  
      4.015493  3.347543  9.861892    -0.010925    0.026354   -0.009572  
      0.345844  7.172805  4.136493    -0.010925   -0.026354    0.009572  
      8.376830  0.477719  9.861892    -0.010925   -0.026354   -0.009572  
      2.988324  1.397349  1.170667     0.006892   -0.008256    0.014188  
      5.734350  6.253175  6.896065     0.006892   -0.008256   -0.014188  
      7.349660  2.427913  1.170667     0.006892    0.008256    0.014188  
      1.373013  5.222611  6.896065     0.006892    0.008256   -0.014188  
      2.377273  5.572050  1.853153    -0.005830   -0.007603   -0.001544  
      6.345400  2.078474  7.578551    -0.005830   -0.007603    0.001544  
      6.738610  5.903736  1.853153    -0.005830    0.007603   -0.001544  
      1.984064  1.746788  7.578551    -0.005830    0.007603    0.001544  
      4.762692  3.195889  4.114365    -0.012787    0.006784   -0.000765  
      3.959981  4.454636  9.839763    -0.012787    0.006784    0.000765  
      0.401355  0.629373  4.114365    -0.012787   -0.006784   -0.000765  
      8.321318  7.021150  9.839763    -0.012787   -0.006784    0.000765  
      0.716092  4.851590  3.463003    -0.105993   -0.100746   -0.236238  
      8.006581  2.798934  9.188402    -0.105993   -0.100746    0.236238  
      5.077429  6.624195  3.463003    -0.105993    0.100746   -0.236238  
      3.645245  1.026328  9.188402    -0.105993    0.100746    0.236238  
      0.741173  3.152472  3.130741     0.094671   -0.189748    0.187247  
      7.981501  4.498052  8.856139     0.094671   -0.189748   -0.187247  
      5.102510  0.672790  3.130741     0.094671    0.189748    0.187247  
      3.620164  6.977734  8.856139     0.094671    0.189748   -0.187247  
      1.385738  3.727029  4.604545     0.008427    0.274201    0.045488  
      7.336936  3.923495 10.329944     0.008427    0.274201   -0.045488  
      5.747075  0.098233  4.604545     0.008427   -0.274201    0.045488  
      2.975599  7.552291 10.329944     0.008427   -0.274201   -0.045488  
      7.950181  4.680417  4.997469     0.021684   -0.011413    0.031763  
      0.772493  2.970107 10.722868     0.021684   -0.011413   -0.031763  
      3.588844  6.795369  4.997469     0.021684    0.011413    0.031763  
      5.133830  0.855155 10.722868     0.021684    0.011413   -0.031763  
      8.132399  3.031491  5.173692    -0.010537   -0.022356   -0.029609  
      0.590274  4.619033 10.899090    -0.010537   -0.022356    0.029609  
      3.771062  0.793771  5.173692    -0.010537    0.022356   -0.029609  
      4.951611  6.856753 10.899090    -0.010537    0.022356    0.029609  
      0.630904  3.881737  3.882366    -0.002544   -0.006969    0.002621  
      8.091770  3.768787  9.607764    -0.002544   -0.006969   -0.002621  
      4.992241  7.594049  3.882366    -0.002544    0.006969    0.002621  
      3.730432  0.056475  9.607764    -0.002544    0.006969   -0.002621  
      8.045811  3.792551  4.477018    -0.001652    0.018586   -0.005415  
      0.676863  3.857973 10.202416    -0.001652    0.018586    0.005415  
      3.684474  0.032711  4.477018    -0.001652   -0.018586   -0.005415  
      5.038200  7.617813 10.202416    -0.001652   -0.018586    0.005415  
      4.723729  3.820327  1.265207     0.002555    0.005504    0.006245  
      3.998945  3.830197  6.990605     0.002555    0.005504   -0.006245  
      0.362392  0.004935  1.265207     0.002555   -0.005504    0.006245  
      8.360281  7.645589  6.990605     0.002555   -0.005504   -0.006245  

 130 f  =   18.168391 THz   114.155365 2PiTHz  606.032258 cm-1    75.138451 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.019245    0.001924   -0.000473  
      5.851736  4.410083  7.778322    -0.019245   -0.001924   -0.000473  
      7.232275  0.584821  2.052923    -0.019245    0.001924    0.000473  
      1.490399  7.065702  7.778322     0.019245   -0.001924    0.000473  
      1.178486  1.789068  2.037196     0.011194   -0.010673    0.033285  
      7.544188  5.861456  7.762595    -0.011194    0.010673    0.033285  
      5.539823  2.036194  2.037196    -0.011194   -0.010673   -0.033285  
      3.182851  5.614330  7.762595     0.011194    0.010673   -0.033285  
      3.887500  5.580352  0.479053     0.015115   -0.039639    0.014173  
      4.835174  2.070172  6.204451    -0.015115    0.039639    0.014173  
      8.248836  5.895434  0.479053    -0.015115   -0.039639   -0.014173  
      0.473837  1.755090  6.204451     0.015115    0.039639   -0.014173  
      2.199211  7.041830  0.443829    -0.026109   -0.007916   -0.003756  
      6.523463  0.608693  6.169228     0.026109    0.007916   -0.003756  
      6.560548  4.433955  0.443829     0.026109   -0.007916    0.003756  
      2.162126  3.216569  6.169228    -0.026109    0.007916    0.003756  
      4.959438  4.934854  3.060318     0.026361   -0.021256   -0.019786  
      3.763236  2.715669  8.785716    -0.026361    0.021256   -0.019786  
      0.598101  6.540931  3.060318    -0.026361   -0.021256    0.019786  
      8.124573  1.109593  8.785716     0.026361    0.021256    0.019786  
      4.399996  4.877379  5.220957    -0.008489   -0.039575    0.050491  
      4.322678  2.773144 10.946356     0.008489    0.039575    0.050491  
      0.038659  6.598406  5.220957     0.008489   -0.039575   -0.050491  
      8.684015  1.052118 10.946356    -0.008489    0.039575   -0.050491  
      2.372443  2.124064  1.739431    -0.009929    0.012860   -0.011435  
      6.350230  5.526460  7.464830     0.009929   -0.012860   -0.011435  
      6.733780  1.701198  1.739431     0.009929    0.012860    0.011435  
      1.988894  5.949326  7.464830    -0.009929   -0.012860    0.011435  
      2.811679  6.048306  0.951557     0.017800    0.010267   -0.010677  
      5.910995  1.602218  6.676955    -0.017800   -0.010267   -0.010677  
      7.173016  5.427480  0.951557    -0.017800    0.010267    0.010677  
      1.549658  2.223044  6.676955     0.017800   -0.010267    0.010677  
      4.707181  4.302981  4.136493    -0.010107    0.027275    0.007527  
      4.015493  3.347543  9.861892     0.010107   -0.027275    0.007527  
      0.345844  7.172805  4.136493     0.010107    0.027275   -0.007527  
      8.376830  0.477719  9.861892    -0.010107   -0.027275   -0.007527  
      2.988324  1.397349  1.170667    -0.005283    0.008245   -0.011919  
      5.734350  6.253175  6.896065     0.005283   -0.008245   -0.011919  
      7.349660  2.427913  1.170667     0.005283    0.008245    0.011919  
      1.373013  5.222611  6.896065    -0.005283   -0.008245    0.011919  
      2.377273  5.572050  1.853153     0.007348    0.009287    0.002012  
      6.345400  2.078474  7.578551    -0.007348   -0.009287    0.002012  
      6.738610  5.903736  1.853153    -0.007348    0.009287   -0.002012  
      1.984064  1.746788  7.578551     0.007348   -0.009287   -0.002012  
      4.762692  3.195889  4.114365    -0.009065    0.007151   -0.000862  
      3.959981  4.454636  9.839763     0.009065   -0.007151   -0.000862  
      0.401355  0.629373  4.114365     0.009065    0.007151    0.000862  
      8.321318  7.021150  9.839763    -0.009065   -0.007151    0.000862  
      0.716092  4.851590  3.463003     0.105582    0.100810    0.235297  
      8.006581  2.798934  9.188402    -0.105582   -0.100810    0.235297  
      5.077429  6.624195  3.463003    -0.105582    0.100810   -0.235297  
      3.645245  1.026328  9.188402     0.105582   -0.100810   -0.235297  
      0.741173  3.152472  3.130741    -0.095376    0.189518   -0.187571  
      7.981501  4.498052  8.856139     0.095376   -0.189518   -0.187571  
      5.102510  0.672790  3.130741     0.095376    0.189518    0.187571  
      3.620164  6.977734  8.856139    -0.095376   -0.189518    0.187571  
      1.385738  3.727029  4.604545    -0.008234   -0.273096   -0.046792  
      7.336936  3.923495 10.329944     0.008234    0.273096   -0.046792  
      5.747075  0.098233  4.604545     0.008234   -0.273096    0.046792  
      2.975599  7.552291 10.329944    -0.008234    0.273096    0.046792  
      7.950181  4.680417  4.997469    -0.022859    0.012671   -0.032764  
      0.772493  2.970107 10.722868     0.022859   -0.012671   -0.032764  
      3.588844  6.795369  4.997469     0.022859    0.012671    0.032764  
      5.133830  0.855155 10.722868    -0.022859   -0.012671    0.032764  
      8.132399  3.031491  5.173692     0.009670    0.022389    0.030237  
      0.590274  4.619033 10.899090    -0.009670   -0.022389    0.030237  
      3.771062  0.793771  5.173692    -0.009670    0.022389   -0.030237  
      4.951611  6.856753 10.899090     0.009670   -0.022389   -0.030237  
      0.630904  3.881737  3.882366     0.000077    0.008907   -0.004876  
      8.091770  3.768787  9.607764    -0.000077   -0.008907   -0.004876  
      4.992241  7.594049  3.882366    -0.000077    0.008907    0.004876  
      3.730432  0.056475  9.607764     0.000077   -0.008907    0.004876  
      8.045811  3.792551  4.477018     0.003218   -0.016232    0.009053  
      0.676863  3.857973 10.202416    -0.003218    0.016232    0.009053  
      3.684474  0.032711  4.477018    -0.003218   -0.016232   -0.009053  
      5.038200  7.617813 10.202416     0.003218    0.016232   -0.009053  
      4.723729  3.820327  1.265207     0.000397   -0.000219   -0.003035  
      3.998945  3.830197  6.990605    -0.000397    0.000219   -0.003035  
      0.362392  0.004935  1.265207    -0.000397   -0.000219    0.003035  
      8.360281  7.645589  6.990605     0.000397    0.000219    0.003035  

 131 f  =   18.157023 THz   114.083937 2PiTHz  605.653061 cm-1    75.091436 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.008595    0.002498    0.007601  
      5.851736  4.410083  7.778322     0.008595    0.002498   -0.007601  
      7.232275  0.584821  2.052923    -0.008595    0.002498   -0.007601  
      1.490399  7.065702  7.778322    -0.008595    0.002498    0.007601  
      1.178486  1.789068  2.037196     0.008600   -0.007390    0.032342  
      7.544188  5.861456  7.762595     0.008600   -0.007390   -0.032342  
      5.539823  2.036194  2.037196    -0.008600   -0.007390   -0.032342  
      3.182851  5.614330  7.762595    -0.008600   -0.007390    0.032342  
      3.887500  5.580352  0.479053    -0.015670    0.033053   -0.017805  
      4.835174  2.070172  6.204451    -0.015670    0.033053    0.017805  
      8.248836  5.895434  0.479053     0.015670    0.033053    0.017805  
      0.473837  1.755090  6.204451     0.015670    0.033053   -0.017805  
      2.199211  7.041830  0.443829     0.030356    0.006303    0.003158  
      6.523463  0.608693  6.169228     0.030356    0.006303   -0.003158  
      6.560548  4.433955  0.443829    -0.030356    0.006303   -0.003158  
      2.162126  3.216569  6.169228    -0.030356    0.006303    0.003158  
      4.959438  4.934854  3.060318     0.031053   -0.021991   -0.020339  
      3.763236  2.715669  8.785716     0.031053   -0.021991    0.020339  
      0.598101  6.540931  3.060318    -0.031053   -0.021991    0.020339  
      8.124573  1.109593  8.785716    -0.031053   -0.021991   -0.020339  
      4.399996  4.877379  5.220957    -0.010986   -0.039787    0.050425  
      4.322678  2.773144 10.946356    -0.010986   -0.039787   -0.050425  
      0.038659  6.598406  5.220957     0.010986   -0.039787   -0.050425  
      8.684015  1.052118 10.946356     0.010986   -0.039787    0.050425  
      2.372443  2.124064  1.739431    -0.007712    0.004239   -0.007038  
      6.350230  5.526460  7.464830    -0.007712    0.004239    0.007038  
      6.733780  1.701198  1.739431     0.007712    0.004239    0.007038  
      1.988894  5.949326  7.464830     0.007712    0.004239   -0.007038  
      2.811679  6.048306  0.951557    -0.014094   -0.007491    0.013882  
      5.910995  1.602218  6.676955    -0.014094   -0.007491   -0.013882  
      7.173016  5.427480  0.951557     0.014094   -0.007491   -0.013882  
      1.549658  2.223044  6.676955     0.014094   -0.007491    0.013882  
      4.707181  4.302981  4.136493    -0.010123    0.027123    0.006445  
      4.015493  3.347543  9.861892    -0.010123    0.027123   -0.006445  
      0.345844  7.172805  4.136493     0.010123    0.027123   -0.006445  
      8.376830  0.477719  9.861892     0.010123    0.027123    0.006445  
      2.988324  1.397349  1.170667    -0.005651    0.006872   -0.012792  
      5.734350  6.253175  6.896065    -0.005651    0.006872    0.012792  
      7.349660  2.427913  1.170667     0.005651    0.006872    0.012792  
      1.373013  5.222611  6.896065     0.005651    0.006872   -0.012792  
      2.377273  5.572050  1.853153    -0.007981   -0.008361   -0.001553  
      6.345400  2.078474  7.578551    -0.007981   -0.008361    0.001553  
      6.738610  5.903736  1.853153     0.007981   -0.008361    0.001553  
      1.984064  1.746788  7.578551     0.007981   -0.008361   -0.001553  
      4.762692  3.195889  4.114365    -0.009707    0.007086   -0.000889  
      3.959981  4.454636  9.839763    -0.009707    0.007086    0.000889  
      0.401355  0.629373  4.114365     0.009707    0.007086    0.000889  
      8.321318  7.021150  9.839763     0.009707    0.007086   -0.000889  
      0.716092  4.851590  3.463003     0.105046    0.100915    0.235939  
      8.006581  2.798934  9.188402     0.105046    0.100915   -0.235939  
      5.077429  6.624195  3.463003    -0.105046    0.100915   -0.235939  
      3.645245  1.026328  9.188402    -0.105046    0.100915    0.235939  
      0.741173  3.152472  3.130741    -0.094906    0.189465   -0.187872  
      7.981501  4.498052  8.856139    -0.094906    0.189465    0.187872  
      5.102510  0.672790  3.130741     0.094906    0.189465    0.187872  
      3.620164  6.977734  8.856139     0.094906    0.189465   -0.187872  
      1.385738  3.727029  4.604545    -0.008404   -0.273568   -0.046363  
      7.336936  3.923495 10.329944    -0.008404   -0.273568    0.046363  
      5.747075  0.098233  4.604545     0.008404   -0.273568    0.046363  
      2.975599  7.552291 10.329944     0.008404   -0.273568   -0.046363  
      7.950181  4.680417  4.997469    -0.021730    0.012799   -0.033064  
      0.772493  2.970107 10.722868    -0.021730    0.012799    0.033064  
      3.588844  6.795369  4.997469     0.021730    0.012799    0.033064  
      5.133830  0.855155 10.722868     0.021730    0.012799   -0.033064  
      8.132399  3.031491  5.173692     0.010615    0.023695    0.031175  
      0.590274  4.619033 10.899090     0.010615    0.023695   -0.031175  
      3.771062  0.793771  5.173692    -0.010615    0.023695   -0.031175  
      4.951611  6.856753 10.899090    -0.010615    0.023695    0.031175  
      0.630904  3.881737  3.882366     0.001150    0.007621   -0.005457  
      8.091770  3.768787  9.607764     0.001150    0.007621    0.005457  
      4.992241  7.594049  3.882366    -0.001150    0.007621    0.005457  
      3.730432  0.056475  9.607764    -0.001150    0.007621   -0.005457  
      8.045811  3.792551  4.477018     0.003200   -0.016363    0.007557  
      0.676863  3.857973 10.202416     0.003200   -0.016363   -0.007557  
      3.684474  0.032711  4.477018    -0.003200   -0.016363   -0.007557  
      5.038200  7.617813 10.202416    -0.003200   -0.016363    0.007557  
      4.723729  3.820327  1.265207     0.003607   -0.000297    0.004162  
      3.998945  3.830197  6.990605     0.003607   -0.000297   -0.004162  
      0.362392  0.004935  1.265207    -0.003607   -0.000297   -0.004162  
      8.360281  7.645589  6.990605    -0.003607   -0.000297    0.004162  

 132 f  =   18.136836 THz   113.957099 2PiTHz  604.979699 cm-1    75.007950 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.013805   -0.002758   -0.004135  
      5.851736  4.410083  7.778322     0.013805    0.002758   -0.004135  
      7.232275  0.584821  2.052923    -0.013805    0.002758   -0.004135  
      1.490399  7.065702  7.778322     0.013805   -0.002758   -0.004135  
      1.178486  1.789068  2.037196    -0.006007    0.011345   -0.029148  
      7.544188  5.861456  7.762595     0.006007   -0.011345   -0.029148  
      5.539823  2.036194  2.037196    -0.006007   -0.011345   -0.029148  
      3.182851  5.614330  7.762595     0.006007    0.011345   -0.029148  
      3.887500  5.580352  0.479053     0.014683   -0.031733    0.015007  
      4.835174  2.070172  6.204451    -0.014683    0.031733    0.015007  
      8.248836  5.895434  0.479053     0.014683    0.031733    0.015007  
      0.473837  1.755090  6.204451    -0.014683   -0.031733    0.015007  
      2.199211  7.041830  0.443829    -0.030446   -0.009195   -0.000287  
      6.523463  0.608693  6.169228     0.030446    0.009195   -0.000287  
      6.560548  4.433955  0.443829    -0.030446    0.009195   -0.000287  
      2.162126  3.216569  6.169228     0.030446   -0.009195   -0.000287  
      4.959438  4.934854  3.060318     0.029504   -0.021550   -0.019282  
      3.763236  2.715669  8.785716    -0.029504    0.021550   -0.019282  
      0.598101  6.540931  3.060318     0.029504    0.021550   -0.019282  
      8.124573  1.109593  8.785716    -0.029504   -0.021550   -0.019282  
      4.399996  4.877379  5.220957    -0.008952   -0.039392    0.051141  
      4.322678  2.773144 10.946356     0.008952    0.039392    0.051141  
      0.038659  6.598406  5.220957    -0.008952    0.039392    0.051141  
      8.684015  1.052118 10.946356     0.008952   -0.039392    0.051141  
      2.372443  2.124064  1.739431     0.010872   -0.005573    0.002619  
      6.350230  5.526460  7.464830    -0.010872    0.005573    0.002619  
      6.733780  1.701198  1.739431     0.010872    0.005573    0.002619  
      1.988894  5.949326  7.464830    -0.010872   -0.005573    0.002619  
      2.811679  6.048306  0.951557     0.013337    0.007570   -0.014320  
      5.910995  1.602218  6.676955    -0.013337   -0.007570   -0.014320  
      7.173016  5.427480  0.951557     0.013337   -0.007570   -0.014320  
      1.549658  2.223044  6.676955    -0.013337    0.007570   -0.014320  
      4.707181  4.302981  4.136493    -0.009868    0.028407    0.004966  
      4.015493  3.347543  9.861892     0.009868   -0.028407    0.004966  
      0.345844  7.172805  4.136493    -0.009868   -0.028407    0.004966  
      8.376830  0.477719  9.861892     0.009868    0.028407    0.004966  
      2.988324  1.397349  1.170667     0.007546   -0.007083    0.013179  
      5.734350  6.253175  6.896065    -0.007546    0.007083    0.013179  
      7.349660  2.427913  1.170667     0.007546    0.007083    0.013179  
      1.373013  5.222611  6.896065    -0.007546   -0.007083    0.013179  
      2.377273  5.572050  1.853153     0.007815    0.007824    0.001459  
      6.345400  2.078474  7.578551    -0.007815   -0.007824    0.001459  
      6.738610  5.903736  1.853153     0.007815   -0.007824    0.001459  
      1.984064  1.746788  7.578551    -0.007815    0.007824    0.001459  
      4.762692  3.195889  4.114365    -0.012020    0.007279   -0.001483  
      3.959981  4.454636  9.839763     0.012020   -0.007279   -0.001483  
      0.401355  0.629373  4.114365    -0.012020   -0.007279   -0.001483  
      8.321318  7.021150  9.839763     0.012020    0.007279   -0.001483  
      0.716092  4.851590  3.463003    -0.105163   -0.101463   -0.236285  
      8.006581  2.798934  9.188402     0.105163    0.101463   -0.236285  
      5.077429  6.624195  3.463003    -0.105163    0.101463   -0.236285  
      3.645245  1.026328  9.188402     0.105163   -0.101463   -0.236285  
      0.741173  3.152472  3.130741     0.094601   -0.189853    0.187592  
      7.981501  4.498052  8.856139    -0.094601    0.189853    0.187592  
      5.102510  0.672790  3.130741     0.094601    0.189853    0.187592  
      3.620164  6.977734  8.856139    -0.094601   -0.189853    0.187592  
      1.385738  3.727029  4.604545     0.008623    0.273359    0.045628  
      7.336936  3.923495 10.329944    -0.008623   -0.273359    0.045628  
      5.747075  0.098233  4.604545     0.008623   -0.273359    0.045628  
      2.975599  7.552291 10.329944    -0.008623    0.273359    0.045628  
      7.950181  4.680417  4.997469     0.023030   -0.012555    0.034002  
      0.772493  2.970107 10.722868    -0.023030    0.012555    0.034002  
      3.588844  6.795369  4.997469     0.023030    0.012555    0.034002  
      5.133830  0.855155 10.722868    -0.023030   -0.012555    0.034002  
      8.132399  3.031491  5.173692    -0.011622   -0.023246   -0.030576  
      0.590274  4.619033 10.899090     0.011622    0.023246   -0.030576  
      3.771062  0.793771  5.173692    -0.011622    0.023246   -0.030576  
      4.951611  6.856753 10.899090     0.011622   -0.023246   -0.030576  
      0.630904  3.881737  3.882366    -0.002109   -0.009654    0.004860  
      8.091770  3.768787  9.607764     0.002109    0.009654    0.004860  
      4.992241  7.594049  3.882366    -0.002109    0.009654    0.004860  
      3.730432  0.056475  9.607764     0.002109   -0.009654    0.004860  
      8.045811  3.792551  4.477018    -0.003517    0.017989   -0.005019  
      0.676863  3.857973 10.202416     0.003517   -0.017989   -0.005019  
      3.684474  0.032711  4.477018    -0.003517   -0.017989   -0.005019  
      5.038200  7.617813 10.202416     0.003517    0.017989   -0.005019  
      4.723729  3.820327  1.265207    -0.000604   -0.003229   -0.005402  
      3.998945  3.830197  6.990605     0.000604    0.003229   -0.005402  
      0.362392  0.004935  1.265207    -0.000604    0.003229   -0.005402  
      8.360281  7.645589  6.990605     0.000604   -0.003229   -0.005402  

 133 f  =   13.837042 THz    86.940701 2PiTHz  461.554036 cm-1    57.225428 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.008119    0.004903   -0.000489  
      5.851736  4.410083  7.778322     0.008119   -0.004903   -0.000489  
      7.232275  0.584821  2.052923    -0.008119   -0.004903   -0.000489  
      1.490399  7.065702  7.778322     0.008119    0.004903   -0.000489  
      1.178486  1.789068  2.037196     0.012261   -0.010722    0.005602  
      7.544188  5.861456  7.762595    -0.012261    0.010722    0.005602  
      5.539823  2.036194  2.037196     0.012261    0.010722    0.005602  
      3.182851  5.614330  7.762595    -0.012261   -0.010722    0.005602  
      3.887500  5.580352  0.479053     0.014689    0.040373    0.018844  
      4.835174  2.070172  6.204451    -0.014689   -0.040373    0.018844  
      8.248836  5.895434  0.479053     0.014689   -0.040373    0.018844  
      0.473837  1.755090  6.204451    -0.014689    0.040373    0.018844  
      2.199211  7.041830  0.443829    -0.010416    0.022847    0.025492  
      6.523463  0.608693  6.169228     0.010416   -0.022847    0.025492  
      6.560548  4.433955  0.443829    -0.010416   -0.022847    0.025492  
      2.162126  3.216569  6.169228     0.010416    0.022847    0.025492  
      4.959438  4.934854  3.060318    -0.004932   -0.024756   -0.021856  
      3.763236  2.715669  8.785716     0.004932    0.024756   -0.021856  
      0.598101  6.540931  3.060318    -0.004932    0.024756   -0.021856  
      8.124573  1.109593  8.785716     0.004932   -0.024756   -0.021856  
      4.399996  4.877379  5.220957    -0.026248   -0.019070   -0.005315  
      4.322678  2.773144 10.946356     0.026248    0.019070   -0.005315  
      0.038659  6.598406  5.220957    -0.026248    0.019070   -0.005315  
      8.684015  1.052118 10.946356     0.026248   -0.019070   -0.005315  
      2.372443  2.124064  1.739431     0.008943    0.000140    0.000757  
      6.350230  5.526460  7.464830    -0.008943   -0.000140    0.000757  
      6.733780  1.701198  1.739431     0.008943   -0.000140    0.000757  
      1.988894  5.949326  7.464830    -0.008943    0.000140    0.000757  
      2.811679  6.048306  0.951557    -0.019370   -0.013085   -0.015949  
      5.910995  1.602218  6.676955     0.019370    0.013085   -0.015949  
      7.173016  5.427480  0.951557    -0.019370    0.013085   -0.015949  
      1.549658  2.223044  6.676955     0.019370   -0.013085   -0.015949  
      4.707181  4.302981  4.136493     0.006489    0.004720   -0.008565  
      4.015493  3.347543  9.861892    -0.006489   -0.004720   -0.008565  
      0.345844  7.172805  4.136493     0.006489   -0.004720   -0.008565  
      8.376830  0.477719  9.861892    -0.006489    0.004720   -0.008565  
      2.988324  1.397349  1.170667     0.002369   -0.001226    0.001468  
      5.734350  6.253175  6.896065    -0.002369    0.001226    0.001468  
      7.349660  2.427913  1.170667     0.002369    0.001226    0.001468  
      1.373013  5.222611  6.896065    -0.002369   -0.001226    0.001468  
      2.377273  5.572050  1.853153    -0.019135   -0.022906   -0.021676  
      6.345400  2.078474  7.578551     0.019135    0.022906   -0.021676  
      6.738610  5.903736  1.853153    -0.019135    0.022906   -0.021676  
      1.984064  1.746788  7.578551     0.019135   -0.022906   -0.021676  
      4.762692  3.195889  4.114365     0.011734    0.001171    0.001524  
      3.959981  4.454636  9.839763    -0.011734   -0.001171    0.001524  
      0.401355  0.629373  4.114365     0.011734   -0.001171    0.001524  
      8.321318  7.021150  9.839763    -0.011734    0.001171    0.001524  
      0.716092  4.851590  3.463003     0.020531   -0.005931    0.024150  
      8.006581  2.798934  9.188402    -0.020531    0.005931    0.024150  
      5.077429  6.624195  3.463003     0.020531    0.005931    0.024150  
      3.645245  1.026328  9.188402    -0.020531   -0.005931    0.024150  
      0.741173  3.152472  3.130741    -0.025153    0.007119   -0.020326  
      7.981501  4.498052  8.856139     0.025153   -0.007119   -0.020326  
      5.102510  0.672790  3.130741    -0.025153   -0.007119   -0.020326  
      3.620164  6.977734  8.856139     0.025153    0.007119   -0.020326  
      1.385738  3.727029  4.604545    -0.001307   -0.055073   -0.001746  
      7.336936  3.923495 10.329944     0.001307    0.055073   -0.001746  
      5.747075  0.098233  4.604545    -0.001307    0.055073   -0.001746  
      2.975599  7.552291 10.329944     0.001307   -0.055073   -0.001746  
      7.950181  4.680417  4.997469     0.150761   -0.131736    0.279810  
      0.772493  2.970107 10.722868    -0.150761    0.131736    0.279810  
      3.588844  6.795369  4.997469     0.150761    0.131736    0.279810  
      5.133830  0.855155 10.722868    -0.150761   -0.131736    0.279810  
      8.132399  3.031491  5.173692    -0.104350   -0.204632   -0.239925  
      0.590274  4.619033 10.899090     0.104350    0.204632   -0.239925  
      3.771062  0.793771  5.173692    -0.104350    0.204632   -0.239925  
      4.951611  6.856753 10.899090     0.104350   -0.204632   -0.239925  
      0.630904  3.881737  3.882366     0.002165   -0.046084    0.010693  
      8.091770  3.768787  9.607764    -0.002165    0.046084    0.010693  
      4.992241  7.594049  3.882366     0.002165    0.046084    0.010693  
      3.730432  0.056475  9.607764    -0.002165   -0.046084    0.010693  
      8.045811  3.792551  4.477018    -0.010723    0.066713   -0.023859  
      0.676863  3.857973 10.202416     0.010723   -0.066713   -0.023859  
      3.684474  0.032711  4.477018    -0.010723   -0.066713   -0.023859  
      5.038200  7.617813 10.202416     0.010723    0.066713   -0.023859  
      4.723729  3.820327  1.265207     0.001863   -0.011922    0.001929  
      3.998945  3.830197  6.990605    -0.001863    0.011922    0.001929  
      0.362392  0.004935  1.265207     0.001863    0.011922    0.001929  
      8.360281  7.645589  6.990605    -0.001863   -0.011922    0.001929  

 134 f  =   13.736108 THz    86.306514 2PiTHz  458.187238 cm-1    56.807998 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.000136    0.004862   -0.002856  
      5.851736  4.410083  7.778322     0.000136    0.004862    0.002856  
      7.232275  0.584821  2.052923     0.000136   -0.004862   -0.002856  
      1.490399  7.065702  7.778322     0.000136   -0.004862    0.002856  
      1.178486  1.789068  2.037196     0.006620    0.002840   -0.007168  
      7.544188  5.861456  7.762595     0.006620    0.002840    0.007168  
      5.539823  2.036194  2.037196     0.006620   -0.002840   -0.007168  
      3.182851  5.614330  7.762595     0.006620   -0.002840    0.007168  
      3.887500  5.580352  0.479053    -0.008202   -0.030513   -0.020711  
      4.835174  2.070172  6.204451    -0.008202   -0.030513    0.020711  
      8.248836  5.895434  0.479053    -0.008202    0.030513   -0.020711  
      0.473837  1.755090  6.204451    -0.008202    0.030513    0.020711  
      2.199211  7.041830  0.443829     0.010841   -0.028212   -0.021257  
      6.523463  0.608693  6.169228     0.010841   -0.028212    0.021257  
      6.560548  4.433955  0.443829     0.010841    0.028212   -0.021257  
      2.162126  3.216569  6.169228     0.010841    0.028212    0.021257  
      4.959438  4.934854  3.060318    -0.007157   -0.028951   -0.022534  
      3.763236  2.715669  8.785716    -0.007157   -0.028951    0.022534  
      0.598101  6.540931  3.060318    -0.007157    0.028951   -0.022534  
      8.124573  1.109593  8.785716    -0.007157    0.028951    0.022534  
      4.399996  4.877379  5.220957    -0.024031   -0.012972   -0.005632  
      4.322678  2.773144 10.946356    -0.024031   -0.012972    0.005632  
      0.038659  6.598406  5.220957    -0.024031    0.012972   -0.005632  
      8.684015  1.052118 10.946356    -0.024031    0.012972    0.005632  
      2.372443  2.124064  1.739431     0.008689   -0.001740    0.005131  
      6.350230  5.526460  7.464830     0.008689   -0.001740   -0.005131  
      6.733780  1.701198  1.739431     0.008689    0.001740    0.005131  
      1.988894  5.949326  7.464830     0.008689    0.001740   -0.005131  
      2.811679  6.048306  0.951557     0.013114   -0.001985    0.012785  
      5.910995  1.602218  6.676955     0.013114   -0.001985   -0.012785  
      7.173016  5.427480  0.951557     0.013114    0.001985    0.012785  
      1.549658  2.223044  6.676955     0.013114    0.001985   -0.012785  
      4.707181  4.302981  4.136493     0.006464    0.004774   -0.006120  
      4.015493  3.347543  9.861892     0.006464    0.004774    0.006120  
      0.345844  7.172805  4.136493     0.006464   -0.004774   -0.006120  
      8.376830  0.477719  9.861892     0.006464   -0.004774    0.006120  
      2.988324  1.397349  1.170667     0.006439   -0.003684    0.008915  
      5.734350  6.253175  6.896065     0.006439   -0.003684   -0.008915  
      7.349660  2.427913  1.170667     0.006439    0.003684    0.008915  
      1.373013  5.222611  6.896065     0.006439    0.003684   -0.008915  
      2.377273  5.572050  1.853153     0.015336    0.016263    0.017889  
      6.345400  2.078474  7.578551     0.015336    0.016263   -0.017889  
      6.738610  5.903736  1.853153     0.015336   -0.016263    0.017889  
      1.984064  1.746788  7.578551     0.015336   -0.016263   -0.017889  
      4.762692  3.195889  4.114365     0.012071    0.001205    0.003003  
      3.959981  4.454636  9.839763     0.012071    0.001205   -0.003003  
      0.401355  0.629373  4.114365     0.012071   -0.001205    0.003003  
      8.321318  7.021150  9.839763     0.012071   -0.001205   -0.003003  
      0.716092  4.851590  3.463003     0.020285   -0.006013    0.024812  
      8.006581  2.798934  9.188402     0.020285   -0.006013   -0.024812  
      5.077429  6.624195  3.463003     0.020285    0.006013    0.024812  
      3.645245  1.026328  9.188402     0.020285    0.006013   -0.024812  
      0.741173  3.152472  3.130741    -0.022962    0.006642   -0.019054  
      7.981501  4.498052  8.856139    -0.022962    0.006642    0.019054  
      5.102510  0.672790  3.130741    -0.022962   -0.006642   -0.019054  
      3.620164  6.977734  8.856139    -0.022962   -0.006642    0.019054  
      1.385738  3.727029  4.604545    -0.000585   -0.052321   -0.000546  
      7.336936  3.923495 10.329944    -0.000585   -0.052321    0.000546  
      5.747075  0.098233  4.604545    -0.000585    0.052321   -0.000546  
      2.975599  7.552291 10.329944    -0.000585    0.052321    0.000546  
      7.950181  4.680417  4.997469     0.149782   -0.132896    0.281223  
      0.772493  2.970107 10.722868     0.149782   -0.132896   -0.281223  
      3.588844  6.795369  4.997469     0.149782    0.132896    0.281223  
      5.133830  0.855155 10.722868     0.149782    0.132896   -0.281223  
      8.132399  3.031491  5.173692    -0.106378   -0.206099   -0.241136  
      0.590274  4.619033 10.899090    -0.106378   -0.206099    0.241136  
      3.771062  0.793771  5.173692    -0.106378    0.206099   -0.241136  
      4.951611  6.856753 10.899090    -0.106378    0.206099    0.241136  
      0.630904  3.881737  3.882366     0.004564   -0.044938    0.015723  
      8.091770  3.768787  9.607764     0.004564   -0.044938   -0.015723  
      4.992241  7.594049  3.882366     0.004564    0.044938    0.015723  
      3.730432  0.056475  9.607764     0.004564    0.044938   -0.015723  
      8.045811  3.792551  4.477018    -0.009567    0.065256   -0.023115  
      0.676863  3.857973 10.202416    -0.009567    0.065256    0.023115  
      3.684474  0.032711  4.477018    -0.009567   -0.065256   -0.023115  
      5.038200  7.617813 10.202416    -0.009567   -0.065256    0.023115  
      4.723729  3.820327  1.265207    -0.011086   -0.008927    0.003015  
      3.998945  3.830197  6.990605    -0.011086   -0.008927   -0.003015  
      0.362392  0.004935  1.265207    -0.011086    0.008927    0.003015  
      8.360281  7.645589  6.990605    -0.011086    0.008927   -0.003015  

 135 f  =   13.705484 THz    86.114099 2PiTHz  457.165738 cm-1    56.681348 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.002854   -0.009231    0.001887  
      5.851736  4.410083  7.778322     0.002854    0.009231    0.001887  
      7.232275  0.584821  2.052923     0.002854   -0.009231   -0.001887  
      1.490399  7.065702  7.778322    -0.002854    0.009231   -0.001887  
      1.178486  1.789068  2.037196     0.000692   -0.010824    0.013417  
      7.544188  5.861456  7.762595    -0.000692    0.010824    0.013417  
      5.539823  2.036194  2.037196    -0.000692   -0.010824   -0.013417  
      3.182851  5.614330  7.762595     0.000692    0.010824   -0.013417  
      3.887500  5.580352  0.479053    -0.014500   -0.029884   -0.026453  
      4.835174  2.070172  6.204451     0.014500    0.029884   -0.026453  
      8.248836  5.895434  0.479053     0.014500   -0.029884    0.026453  
      0.473837  1.755090  6.204451    -0.014500    0.029884    0.026453  
      2.199211  7.041830  0.443829     0.020861   -0.011883   -0.014987  
      6.523463  0.608693  6.169228    -0.020861    0.011883   -0.014987  
      6.560548  4.433955  0.443829    -0.020861   -0.011883    0.014987  
      2.162126  3.216569  6.169228     0.020861    0.011883    0.014987  
      4.959438  4.934854  3.060318     0.028401    0.017324    0.026686  
      3.763236  2.715669  8.785716    -0.028401   -0.017324    0.026686  
      0.598101  6.540931  3.060318    -0.028401    0.017324   -0.026686  
      8.124573  1.109593  8.785716     0.028401   -0.017324   -0.026686  
      4.399996  4.877379  5.220957     0.022795    0.007077    0.012701  
      4.322678  2.773144 10.946356    -0.022795   -0.007077    0.012701  
      0.038659  6.598406  5.220957    -0.022795    0.007077   -0.012701  
      8.684015  1.052118 10.946356     0.022795   -0.007077   -0.012701  
      2.372443  2.124064  1.739431    -0.001312   -0.003325   -0.009753  
      6.350230  5.526460  7.464830     0.001312    0.003325   -0.009753  
      6.733780  1.701198  1.739431     0.001312   -0.003325    0.009753  
      1.988894  5.949326  7.464830    -0.001312    0.003325    0.009753  
      2.811679  6.048306  0.951557     0.018227    0.006461    0.014098  
      5.910995  1.602218  6.676955    -0.018227   -0.006461    0.014098  
      7.173016  5.427480  0.951557    -0.018227    0.006461   -0.014098  
      1.549658  2.223044  6.676955     0.018227   -0.006461   -0.014098  
      4.707181  4.302981  4.136493    -0.009627   -0.001889    0.006056  
      4.015493  3.347543  9.861892     0.009627    0.001889    0.006056  
      0.345844  7.172805  4.136493     0.009627   -0.001889   -0.006056  
      8.376830  0.477719  9.861892    -0.009627    0.001889   -0.006056  
      2.988324  1.397349  1.170667    -0.003818    0.005036   -0.013243  
      5.734350  6.253175  6.896065     0.003818   -0.005036   -0.013243  
      7.349660  2.427913  1.170667     0.003818    0.005036    0.013243  
      1.373013  5.222611  6.896065    -0.003818   -0.005036    0.013243  
      2.377273  5.572050  1.853153     0.011755    0.013570    0.013676  
      6.345400  2.078474  7.578551    -0.011755   -0.013570    0.013676  
      6.738610  5.903736  1.853153    -0.011755    0.013570   -0.013676  
      1.984064  1.746788  7.578551     0.011755   -0.013570   -0.013676  
      4.762692  3.195889  4.114365    -0.029076   -0.001503   -0.005961  
      3.959981  4.454636  9.839763     0.029076    0.001503   -0.005961  
      0.401355  0.629373  4.114365     0.029076   -0.001503    0.005961  
      8.321318  7.021150  9.839763    -0.029076    0.001503    0.005961  
      0.716092  4.851590  3.463003     0.013649   -0.001675    0.020051  
      8.006581  2.798934  9.188402    -0.013649    0.001675    0.020051  
      5.077429  6.624195  3.463003    -0.013649   -0.001675   -0.020051  
      3.645245  1.026328  9.188402     0.013649    0.001675   -0.020051  
      0.741173  3.152472  3.130741    -0.021538    0.010061   -0.017939  
      7.981501  4.498052  8.856139     0.021538   -0.010061   -0.017939  
      5.102510  0.672790  3.130741     0.021538    0.010061    0.017939  
      3.620164  6.977734  8.856139    -0.021538   -0.010061    0.017939  
      1.385738  3.727029  4.604545    -0.000532   -0.050235   -0.002025  
      7.336936  3.923495 10.329944     0.000532    0.050235   -0.002025  
      5.747075  0.098233  4.604545     0.000532   -0.050235    0.002025  
      2.975599  7.552291 10.329944    -0.000532    0.050235    0.002025  
      7.950181  4.680417  4.997469     0.148196   -0.132414    0.281939  
      0.772493  2.970107 10.722868    -0.148196    0.132414    0.281939  
      3.588844  6.795369  4.997469    -0.148196   -0.132414   -0.281939  
      5.133830  0.855155 10.722868     0.148196    0.132414   -0.281939  
      8.132399  3.031491  5.173692    -0.103165   -0.205543   -0.243492  
      0.590274  4.619033 10.899090     0.103165    0.205543   -0.243492  
      3.771062  0.793771  5.173692     0.103165   -0.205543    0.243492  
      4.951611  6.856753 10.899090    -0.103165    0.205543    0.243492  
      0.630904  3.881737  3.882366     0.003022   -0.024071    0.009908  
      8.091770  3.768787  9.607764    -0.003022    0.024071    0.009908  
      4.992241  7.594049  3.882366    -0.003022   -0.024071   -0.009908  
      3.730432  0.056475  9.607764     0.003022    0.024071   -0.009908  
      8.045811  3.792551  4.477018    -0.009494    0.072739   -0.027003  
      0.676863  3.857973 10.202416     0.009494   -0.072739   -0.027003  
      3.684474  0.032711  4.477018     0.009494    0.072739    0.027003  
      5.038200  7.617813 10.202416    -0.009494   -0.072739    0.027003  
      4.723729  3.820327  1.265207    -0.005069    0.005402   -0.002906  
      3.998945  3.830197  6.990605     0.005069   -0.005402   -0.002906  
      0.362392  0.004935  1.265207     0.005069    0.005402    0.002906  
      8.360281  7.645589  6.990605    -0.005069   -0.005402    0.002906  

 136 f  =   13.637153 THz    85.684762 2PiTHz  454.886459 cm-1    56.398753 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.001534    0.003050   -0.005224  
      5.851736  4.410083  7.778322     0.001534    0.003050    0.005224  
      7.232275  0.584821  2.052923    -0.001534    0.003050    0.005224  
      1.490399  7.065702  7.778322    -0.001534    0.003050   -0.005224  
      1.178486  1.789068  2.037196    -0.007127    0.017663    0.013954  
      7.544188  5.861456  7.762595    -0.007127    0.017663   -0.013954  
      5.539823  2.036194  2.037196     0.007127    0.017663   -0.013954  
      3.182851  5.614330  7.762595     0.007127    0.017663    0.013954  
      3.887500  5.580352  0.479053    -0.008208   -0.031844   -0.019061  
      4.835174  2.070172  6.204451    -0.008208   -0.031844    0.019061  
      8.248836  5.895434  0.479053     0.008208   -0.031844    0.019061  
      0.473837  1.755090  6.204451     0.008208   -0.031844   -0.019061  
      2.199211  7.041830  0.443829     0.031614   -0.009844   -0.021467  
      6.523463  0.608693  6.169228     0.031614   -0.009844    0.021467  
      6.560548  4.433955  0.443829    -0.031614   -0.009844    0.021467  
      2.162126  3.216569  6.169228    -0.031614   -0.009844   -0.021467  
      4.959438  4.934854  3.060318    -0.023678   -0.018278   -0.027134  
      3.763236  2.715669  8.785716    -0.023678   -0.018278    0.027134  
      0.598101  6.540931  3.060318     0.023678   -0.018278    0.027134  
      8.124573  1.109593  8.785716     0.023678   -0.018278   -0.027134  
      4.399996  4.877379  5.220957    -0.020904   -0.004389   -0.016035  
      4.322678  2.773144 10.946356    -0.020904   -0.004389    0.016035  
      0.038659  6.598406  5.220957     0.020904   -0.004389    0.016035  
      8.684015  1.052118 10.946356     0.020904   -0.004389   -0.016035  
      2.372443  2.124064  1.739431     0.000874   -0.000489    0.009738  
      6.350230  5.526460  7.464830     0.000874   -0.000489   -0.009738  
      6.733780  1.701198  1.739431    -0.000874   -0.000489   -0.009738  
      1.988894  5.949326  7.464830    -0.000874   -0.000489    0.009738  
      2.811679  6.048306  0.951557     0.011711   -0.008464    0.005893  
      5.910995  1.602218  6.676955     0.011711   -0.008464   -0.005893  
      7.173016  5.427480  0.951557    -0.011711   -0.008464   -0.005893  
      1.549658  2.223044  6.676955    -0.011711   -0.008464    0.005893  
      4.707181  4.302981  4.136493     0.010144    0.001404   -0.008317  
      4.015493  3.347543  9.861892     0.010144    0.001404    0.008317  
      0.345844  7.172805  4.136493    -0.010144    0.001404    0.008317  
      8.376830  0.477719  9.861892    -0.010144    0.001404   -0.008317  
      2.988324  1.397349  1.170667     0.000863   -0.003169    0.007207  
      5.734350  6.253175  6.896065     0.000863   -0.003169   -0.007207  
      7.349660  2.427913  1.170667    -0.000863   -0.003169   -0.007207  
      1.373013  5.222611  6.896065    -0.000863   -0.003169    0.007207  
      2.377273  5.572050  1.853153     0.006213    0.007976    0.008028  
      6.345400  2.078474  7.578551     0.006213    0.007976   -0.008028  
      6.738610  5.903736  1.853153    -0.006213    0.007976   -0.008028  
      1.984064  1.746788  7.578551    -0.006213    0.007976    0.008028  
      4.762692  3.195889  4.114365     0.027949    0.001267    0.005182  
      3.959981  4.454636  9.839763     0.027949    0.001267   -0.005182  
      0.401355  0.629373  4.114365    -0.027949    0.001267   -0.005182  
      8.321318  7.021150  9.839763    -0.027949    0.001267    0.005182  
      0.716092  4.851590  3.463003    -0.013474   -0.001649   -0.023156  
      8.006581  2.798934  9.188402    -0.013474   -0.001649    0.023156  
      5.077429  6.624195  3.463003     0.013474   -0.001649    0.023156  
      3.645245  1.026328  9.188402     0.013474   -0.001649   -0.023156  
      0.741173  3.152472  3.130741     0.021630   -0.013727    0.019117  
      7.981501  4.498052  8.856139     0.021630   -0.013727   -0.019117  
      5.102510  0.672790  3.130741    -0.021630   -0.013727   -0.019117  
      3.620164  6.977734  8.856139    -0.021630   -0.013727    0.019117  
      1.385738  3.727029  4.604545     0.000175    0.049629    0.002962  
      7.336936  3.923495 10.329944     0.000175    0.049629   -0.002962  
      5.747075  0.098233  4.604545    -0.000175    0.049629   -0.002962  
      2.975599  7.552291 10.329944    -0.000175    0.049629    0.002962  
      7.950181  4.680417  4.997469    -0.145816    0.133259   -0.283243  
      0.772493  2.970107 10.722868    -0.145816    0.133259    0.283243  
      3.588844  6.795369  4.997469     0.145816    0.133259    0.283243  
      5.133830  0.855155 10.722868     0.145816    0.133259   -0.283243  
      8.132399  3.031491  5.173692     0.103429    0.206353    0.243713  
      0.590274  4.619033 10.899090     0.103429    0.206353   -0.243713  
      3.771062  0.793771  5.173692    -0.103429    0.206353   -0.243713  
      4.951611  6.856753 10.899090    -0.103429    0.206353    0.243713  
      0.630904  3.881737  3.882366    -0.000853    0.016398   -0.012310  
      8.091770  3.768787  9.607764    -0.000853    0.016398    0.012310  
      4.992241  7.594049  3.882366     0.000853    0.016398    0.012310  
      3.730432  0.056475  9.607764     0.000853    0.016398   -0.012310  
      8.045811  3.792551  4.477018     0.010879   -0.072030    0.024406  
      0.676863  3.857973 10.202416     0.010879   -0.072030   -0.024406  
      3.684474  0.032711  4.477018    -0.010879   -0.072030   -0.024406  
      5.038200  7.617813 10.202416    -0.010879   -0.072030    0.024406  
      4.723729  3.820327  1.265207    -0.001055   -0.002611    0.006135  
      3.998945  3.830197  6.990605    -0.001055   -0.002611   -0.006135  
      0.362392  0.004935  1.265207     0.001055   -0.002611   -0.006135  
      8.360281  7.645589  6.990605     0.001055   -0.002611    0.006135  

 137 f  =   10.960147 THz    68.864636 2PiTHz  365.591147 cm-1    45.327542 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.144490   -0.021288    0.067436  
      5.851736  4.410083  7.778322    -0.144490   -0.021288   -0.067436  
      7.232275  0.584821  2.052923     0.144490   -0.021288   -0.067436  
      1.490399  7.065702  7.778322     0.144490   -0.021288    0.067436  
      1.178486  1.789068  2.037196    -0.040261   -0.140285   -0.074597  
      7.544188  5.861456  7.762595    -0.040261   -0.140285    0.074597  
      5.539823  2.036194  2.037196     0.040261   -0.140285    0.074597  
      3.182851  5.614330  7.762595     0.040261   -0.140285   -0.074597  
      3.887500  5.580352  0.479053    -0.034791    0.174318   -0.125666  
      4.835174  2.070172  6.204451    -0.034791    0.174318    0.125666  
      8.248836  5.895434  0.479053     0.034791    0.174318    0.125666  
      0.473837  1.755090  6.204451     0.034791    0.174318   -0.125666  
      2.199211  7.041830  0.443829    -0.174144    0.012248    0.120926  
      6.523463  0.608693  6.169228    -0.174144    0.012248   -0.120926  
      6.560548  4.433955  0.443829     0.174144    0.012248   -0.120926  
      2.162126  3.216569  6.169228     0.174144    0.012248    0.120926  
      4.959438  4.934854  3.060318     0.057178    0.150537    0.153027  
      3.763236  2.715669  8.785716     0.057178    0.150537   -0.153027  
      0.598101  6.540931  3.060318    -0.057178    0.150537   -0.153027  
      8.124573  1.109593  8.785716    -0.057178    0.150537    0.153027  
      4.399996  4.877379  5.220957    -0.019278   -0.140171    0.127062  
      4.322678  2.773144 10.946356    -0.019278   -0.140171   -0.127062  
      0.038659  6.598406  5.220957     0.019278   -0.140171   -0.127062  
      8.684015  1.052118 10.946356     0.019278   -0.140171    0.127062  
      2.372443  2.124064  1.739431    -0.049577   -0.051120    0.003891  
      6.350230  5.526460  7.464830    -0.049577   -0.051120   -0.003891  
      6.733780  1.701198  1.739431     0.049577   -0.051120   -0.003891  
      1.988894  5.949326  7.464830     0.049577   -0.051120    0.003891  
      2.811679  6.048306  0.951557    -0.046470    0.037332   -0.000365  
      5.910995  1.602218  6.676955    -0.046470    0.037332    0.000365  
      7.173016  5.427480  0.951557     0.046470    0.037332    0.000365  
      1.549658  2.223044  6.676955     0.046470    0.037332   -0.000365  
      4.707181  4.302981  4.136493    -0.010672    0.005714    0.060450  
      4.015493  3.347543  9.861892    -0.010672    0.005714   -0.060450  
      0.345844  7.172805  4.136493     0.010672    0.005714   -0.060450  
      8.376830  0.477719  9.861892     0.010672    0.005714    0.060450  
      2.988324  1.397349  1.170667     0.008246    0.001767    0.004560  
      5.734350  6.253175  6.896065     0.008246    0.001767   -0.004560  
      7.349660  2.427913  1.170667    -0.008246    0.001767   -0.004560  
      1.373013  5.222611  6.896065    -0.008246    0.001767    0.004560  
      2.377273  5.572050  1.853153     0.016110   -0.018642   -0.001515  
      6.345400  2.078474  7.578551     0.016110   -0.018642    0.001515  
      6.738610  5.903736  1.853153    -0.016110   -0.018642    0.001515  
      1.984064  1.746788  7.578551    -0.016110   -0.018642   -0.001515  
      4.762692  3.195889  4.114365    -0.015999    0.001881   -0.026982  
      3.959981  4.454636  9.839763    -0.015999    0.001881    0.026982  
      0.401355  0.629373  4.114365     0.015999    0.001881    0.026982  
      8.321318  7.021150  9.839763     0.015999    0.001881   -0.026982  
      0.716092  4.851590  3.463003    -0.005017   -0.013199   -0.012998  
      8.006581  2.798934  9.188402    -0.005017   -0.013199    0.012998  
      5.077429  6.624195  3.463003     0.005017   -0.013199    0.012998  
      3.645245  1.026328  9.188402     0.005017   -0.013199   -0.012998  
      0.741173  3.152472  3.130741     0.002481   -0.011566    0.011910  
      7.981501  4.498052  8.856139     0.002481   -0.011566   -0.011910  
      5.102510  0.672790  3.130741    -0.002481   -0.011566   -0.011910  
      3.620164  6.977734  8.856139    -0.002481   -0.011566    0.011910  
      1.385738  3.727029  4.604545     0.005086    0.013154   -0.000286  
      7.336936  3.923495 10.329944     0.005086    0.013154    0.000286  
      5.747075  0.098233  4.604545    -0.005086    0.013154    0.000286  
      2.975599  7.552291 10.329944    -0.005086    0.013154   -0.000286  
      7.950181  4.680417  4.997469    -0.011163    0.013034   -0.027530  
      0.772493  2.970107 10.722868    -0.011163    0.013034    0.027530  
      3.588844  6.795369  4.997469     0.011163    0.013034    0.027530  
      5.133830  0.855155 10.722868     0.011163    0.013034   -0.027530  
      8.132399  3.031491  5.173692     0.014536    0.018171    0.028442  
      0.590274  4.619033 10.899090     0.014536    0.018171   -0.028442  
      3.771062  0.793771  5.173692    -0.014536    0.018171   -0.028442  
      4.951611  6.856753 10.899090    -0.014536    0.018171    0.028442  
      0.630904  3.881737  3.882366    -0.002154   -0.016140    0.011641  
      8.091770  3.768787  9.607764    -0.002154   -0.016140   -0.011641  
      4.992241  7.594049  3.882366     0.002154   -0.016140   -0.011641  
      3.730432  0.056475  9.607764     0.002154   -0.016140    0.011641  
      8.045811  3.792551  4.477018     0.000043   -0.017673    0.017417  
      0.676863  3.857973 10.202416     0.000043   -0.017673   -0.017417  
      3.684474  0.032711  4.477018    -0.000043   -0.017673   -0.017417  
      5.038200  7.617813 10.202416    -0.000043   -0.017673    0.017417  
      4.723729  3.820327  1.265207     0.006745   -0.002330    0.028406  
      3.998945  3.830197  6.990605     0.006745   -0.002330   -0.028406  
      0.362392  0.004935  1.265207    -0.006745   -0.002330   -0.028406  
      8.360281  7.645589  6.990605    -0.006745   -0.002330    0.028406  

 138 f  =   10.400882 THz    65.350666 2PiTHz  346.936055 cm-1    43.014604 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.152141   -0.009847    0.067806  
      5.851736  4.410083  7.778322     0.152141    0.009847    0.067806  
      7.232275  0.584821  2.052923     0.152141   -0.009847   -0.067806  
      1.490399  7.065702  7.778322    -0.152141    0.009847   -0.067806  
      1.178486  1.789068  2.037196    -0.032147   -0.152690   -0.069273  
      7.544188  5.861456  7.762595     0.032147    0.152690   -0.069273  
      5.539823  2.036194  2.037196     0.032147   -0.152690    0.069273  
      3.182851  5.614330  7.762595    -0.032147    0.152690    0.069273  
      3.887500  5.580352  0.479053    -0.023280    0.201718   -0.156546  
      4.835174  2.070172  6.204451     0.023280   -0.201718   -0.156546  
      8.248836  5.895434  0.479053     0.023280    0.201718    0.156546  
      0.473837  1.755090  6.204451    -0.023280   -0.201718    0.156546  
      2.199211  7.041830  0.443829    -0.201993    0.002034    0.167033  
      6.523463  0.608693  6.169228     0.201993   -0.002034    0.167033  
      6.560548  4.433955  0.443829     0.201993    0.002034   -0.167033  
      2.162126  3.216569  6.169228    -0.201993   -0.002034   -0.167033  
      4.959438  4.934854  3.060318     0.096565    0.126053    0.061691  
      3.763236  2.715669  8.785716    -0.096565   -0.126053    0.061691  
      0.598101  6.540931  3.060318    -0.096565    0.126053   -0.061691  
      8.124573  1.109593  8.785716     0.096565   -0.126053   -0.061691  
      4.399996  4.877379  5.220957    -0.021148   -0.020919    0.055245  
      4.322678  2.773144 10.946356     0.021148    0.020919    0.055245  
      0.038659  6.598406  5.220957     0.021148   -0.020919   -0.055245  
      8.684015  1.052118 10.946356    -0.021148    0.020919   -0.055245  
      2.372443  2.124064  1.739431    -0.050257   -0.045391    0.004582  
      6.350230  5.526460  7.464830     0.050257    0.045391    0.004582  
      6.733780  1.701198  1.739431     0.050257   -0.045391   -0.004582  
      1.988894  5.949326  7.464830    -0.050257    0.045391   -0.004582  
      2.811679  6.048306  0.951557    -0.041297    0.027630   -0.000647  
      5.910995  1.602218  6.676955     0.041297   -0.027630   -0.000647  
      7.173016  5.427480  0.951557     0.041297    0.027630    0.000647  
      1.549658  2.223044  6.676955    -0.041297   -0.027630    0.000647  
      4.707181  4.302981  4.136493    -0.010877    0.051499    0.010052  
      4.015493  3.347543  9.861892     0.010877   -0.051499    0.010052  
      0.345844  7.172805  4.136493     0.010877    0.051499   -0.010052  
      8.376830  0.477719  9.861892    -0.010877   -0.051499   -0.010052  
      2.988324  1.397349  1.170667     0.008855    0.005211    0.002916  
      5.734350  6.253175  6.896065    -0.008855   -0.005211    0.002916  
      7.349660  2.427913  1.170667    -0.008855    0.005211   -0.002916  
      1.373013  5.222611  6.896065     0.008855   -0.005211   -0.002916  
      2.377273  5.572050  1.853153     0.024207   -0.032420   -0.003793  
      6.345400  2.078474  7.578551    -0.024207    0.032420   -0.003793  
      6.738610  5.903736  1.853153    -0.024207   -0.032420    0.003793  
      1.984064  1.746788  7.578551     0.024207    0.032420    0.003793  
      4.762692  3.195889  4.114365    -0.024684    0.014663   -0.023044  
      3.959981  4.454636  9.839763     0.024684   -0.014663   -0.023044  
      0.401355  0.629373  4.114365     0.024684    0.014663    0.023044  
      8.321318  7.021150  9.839763    -0.024684   -0.014663    0.023044  
      0.716092  4.851590  3.463003     0.021108   -0.011319    0.018403  
      8.006581  2.798934  9.188402    -0.021108    0.011319    0.018403  
      5.077429  6.624195  3.463003    -0.021108   -0.011319   -0.018403  
      3.645245  1.026328  9.188402     0.021108    0.011319   -0.018403  
      0.741173  3.152472  3.130741     0.009732   -0.002636    0.012271  
      7.981501  4.498052  8.856139    -0.009732    0.002636    0.012271  
      5.102510  0.672790  3.130741    -0.009732   -0.002636   -0.012271  
      3.620164  6.977734  8.856139     0.009732    0.002636   -0.012271  
      1.385738  3.727029  4.604545    -0.003288   -0.024181    0.032610  
      7.336936  3.923495 10.329944     0.003288    0.024181    0.032610  
      5.747075  0.098233  4.604545     0.003288   -0.024181   -0.032610  
      2.975599  7.552291 10.329944    -0.003288    0.024181   -0.032610  
      7.950181  4.680417  4.997469     0.000530    0.008876   -0.014159  
      0.772493  2.970107 10.722868    -0.000530   -0.008876   -0.014159  
      3.588844  6.795369  4.997469    -0.000530    0.008876    0.014159  
      5.133830  0.855155 10.722868     0.000530   -0.008876    0.014159  
      8.132399  3.031491  5.173692    -0.022108    0.006019   -0.000270  
      0.590274  4.619033 10.899090     0.022108   -0.006019   -0.000270  
      3.771062  0.793771  5.173692     0.022108    0.006019    0.000270  
      4.951611  6.856753 10.899090    -0.022108   -0.006019    0.000270  
      0.630904  3.881737  3.882366     0.040027   -0.035555    0.058317  
      8.091770  3.768787  9.607764    -0.040027    0.035555    0.058317  
      4.992241  7.594049  3.882366    -0.040027   -0.035555   -0.058317  
      3.730432  0.056475  9.607764     0.040027    0.035555   -0.058317  
      8.045811  3.792551  4.477018     0.000331    0.011171   -0.019665  
      0.676863  3.857973 10.202416    -0.000331   -0.011171   -0.019665  
      3.684474  0.032711  4.477018    -0.000331    0.011171    0.019665  
      5.038200  7.617813 10.202416     0.000331   -0.011171    0.019665  
      4.723729  3.820327  1.265207    -0.003921   -0.046041    0.000416  
      3.998945  3.830197  6.990605     0.003921    0.046041    0.000416  
      0.362392  0.004935  1.265207     0.003921   -0.046041   -0.000416  
      8.360281  7.645589  6.990605    -0.003921    0.046041   -0.000416  

 139 f  =    9.711561 THz    61.019540 2PiTHz  323.942809 cm-1    40.163804 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.106517    0.014527   -0.054897  
      5.851736  4.410083  7.778322    -0.106517   -0.014527   -0.054897  
      7.232275  0.584821  2.052923     0.106517   -0.014527   -0.054897  
      1.490399  7.065702  7.778322    -0.106517    0.014527   -0.054897  
      1.178486  1.789068  2.037196     0.014026    0.120998    0.068701  
      7.544188  5.861456  7.762595    -0.014026   -0.120998    0.068701  
      5.539823  2.036194  2.037196     0.014026   -0.120998    0.068701  
      3.182851  5.614330  7.762595    -0.014026    0.120998    0.068701  
      3.887500  5.580352  0.479053    -0.006851   -0.181362    0.160740  
      4.835174  2.070172  6.204451     0.006851    0.181362    0.160740  
      8.248836  5.895434  0.479053    -0.006851    0.181362    0.160740  
      0.473837  1.755090  6.204451     0.006851   -0.181362    0.160740  
      2.199211  7.041830  0.443829     0.163068    0.002898   -0.134828  
      6.523463  0.608693  6.169228    -0.163068   -0.002898   -0.134828  
      6.560548  4.433955  0.443829     0.163068   -0.002898   -0.134828  
      2.162126  3.216569  6.169228    -0.163068    0.002898   -0.134828  
      4.959438  4.934854  3.060318    -0.113464   -0.122150   -0.116916  
      3.763236  2.715669  8.785716     0.113464    0.122150   -0.116916  
      0.598101  6.540931  3.060318    -0.113464    0.122150   -0.116916  
      8.124573  1.109593  8.785716     0.113464   -0.122150   -0.116916  
      4.399996  4.877379  5.220957     0.042596    0.109079   -0.074813  
      4.322678  2.773144 10.946356    -0.042596   -0.109079   -0.074813  
      0.038659  6.598406  5.220957     0.042596   -0.109079   -0.074813  
      8.684015  1.052118 10.946356    -0.042596    0.109079   -0.074813  
      2.372443  2.124064  1.739431     0.021187    0.030065    0.014678  
      6.350230  5.526460  7.464830    -0.021187   -0.030065    0.014678  
      6.733780  1.701198  1.739431     0.021187   -0.030065    0.014678  
      1.988894  5.949326  7.464830    -0.021187    0.030065    0.014678  
      2.811679  6.048306  0.951557     0.004339   -0.016989    0.018279  
      5.910995  1.602218  6.676955    -0.004339    0.016989    0.018279  
      7.173016  5.427480  0.951557     0.004339    0.016989    0.018279  
      1.549658  2.223044  6.676955    -0.004339   -0.016989    0.018279  
      4.707181  4.302981  4.136493     0.016071   -0.006508   -0.017628  
      4.015493  3.347543  9.861892    -0.016071    0.006508   -0.017628  
      0.345844  7.172805  4.136493     0.016071    0.006508   -0.017628  
      8.376830  0.477719  9.861892    -0.016071   -0.006508   -0.017628  
      2.988324  1.397349  1.170667    -0.009071   -0.007348    0.008434  
      5.734350  6.253175  6.896065     0.009071    0.007348    0.008434  
      7.349660  2.427913  1.170667    -0.009071    0.007348    0.008434  
      1.373013  5.222611  6.896065     0.009071   -0.007348    0.008434  
      2.377273  5.572050  1.853153    -0.033015    0.029994    0.007385  
      6.345400  2.078474  7.578551     0.033015   -0.029994    0.007385  
      6.738610  5.903736  1.853153    -0.033015   -0.029994    0.007385  
      1.984064  1.746788  7.578551     0.033015    0.029994    0.007385  
      4.762692  3.195889  4.114365     0.029758   -0.001463    0.030517  
      3.959981  4.454636  9.839763    -0.029758    0.001463    0.030517  
      0.401355  0.629373  4.114365     0.029758    0.001463    0.030517  
      8.321318  7.021150  9.839763    -0.029758   -0.001463    0.030517  
      0.716092  4.851590  3.463003     0.015304   -0.022494    0.001822  
      8.006581  2.798934  9.188402    -0.015304    0.022494    0.001822  
      5.077429  6.624195  3.463003     0.015304    0.022494    0.001822  
      3.645245  1.026328  9.188402    -0.015304   -0.022494    0.001822  
      0.741173  3.152472  3.130741     0.010161   -0.019249    0.015176  
      7.981501  4.498052  8.856139    -0.010161    0.019249    0.015176  
      5.102510  0.672790  3.130741     0.010161    0.019249    0.015176  
      3.620164  6.977734  8.856139    -0.010161   -0.019249    0.015176  
      1.385738  3.727029  4.604545    -0.004244   -0.011551    0.027948  
      7.336936  3.923495 10.329944     0.004244    0.011551    0.027948  
      5.747075  0.098233  4.604545    -0.004244    0.011551    0.027948  
      2.975599  7.552291 10.329944     0.004244   -0.011551    0.027948  
      7.950181  4.680417  4.997469     0.010496    0.008456   -0.000628  
      0.772493  2.970107 10.722868    -0.010496   -0.008456   -0.000628  
      3.588844  6.795369  4.997469     0.010496   -0.008456   -0.000628  
      5.133830  0.855155 10.722868    -0.010496    0.008456   -0.000628  
      8.132399  3.031491  5.173692    -0.026510    0.003704   -0.006785  
      0.590274  4.619033 10.899090     0.026510   -0.003704   -0.006785  
      3.771062  0.793771  5.173692    -0.026510   -0.003704   -0.006785  
      4.951611  6.856753 10.899090     0.026510    0.003704   -0.006785  
      0.630904  3.881737  3.882366     0.027890   -0.043522    0.044824  
      8.091770  3.768787  9.607764    -0.027890    0.043522    0.044824  
      4.992241  7.594049  3.882366     0.027890    0.043522    0.044824  
      3.730432  0.056475  9.607764    -0.027890   -0.043522    0.044824  
      8.045811  3.792551  4.477018    -0.004808    0.030300   -0.012508  
      0.676863  3.857973 10.202416     0.004808   -0.030300   -0.012508  
      3.684474  0.032711  4.477018    -0.004808   -0.030300   -0.012508  
      5.038200  7.617813 10.202416     0.004808    0.030300   -0.012508  
      4.723729  3.820327  1.265207    -0.081967    0.165442    0.038196  
      3.998945  3.830197  6.990605     0.081967   -0.165442    0.038196  
      0.362392  0.004935  1.265207    -0.081967   -0.165442    0.038196  
      8.360281  7.645589  6.990605     0.081967    0.165442    0.038196  

 140 f  =    9.689952 THz    60.883767 2PiTHz  323.222010 cm-1    40.074436 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.138540   -0.003056   -0.101090  
      5.851736  4.410083  7.778322     0.138540   -0.003056    0.101090  
      7.232275  0.584821  2.052923     0.138540    0.003056   -0.101090  
      1.490399  7.065702  7.778322     0.138540    0.003056    0.101090  
      1.178486  1.789068  2.037196     0.008042    0.146004    0.079766  
      7.544188  5.861456  7.762595     0.008042    0.146004   -0.079766  
      5.539823  2.036194  2.037196     0.008042   -0.146004    0.079766  
      3.182851  5.614330  7.762595     0.008042   -0.146004   -0.079766  
      3.887500  5.580352  0.479053    -0.024507   -0.225906    0.162233  
      4.835174  2.070172  6.204451    -0.024507   -0.225906   -0.162233  
      8.248836  5.895434  0.479053    -0.024507    0.225906    0.162233  
      0.473837  1.755090  6.204451    -0.024507    0.225906   -0.162233  
      2.199211  7.041830  0.443829     0.188948    0.014518   -0.177998  
      6.523463  0.608693  6.169228     0.188948    0.014518    0.177998  
      6.560548  4.433955  0.443829     0.188948   -0.014518   -0.177998  
      2.162126  3.216569  6.169228     0.188948   -0.014518    0.177998  
      4.959438  4.934854  3.060318    -0.035913   -0.000372   -0.019286  
      3.763236  2.715669  8.785716    -0.035913   -0.000372    0.019286  
      0.598101  6.540931  3.060318    -0.035913    0.000372   -0.019286  
      8.124573  1.109593  8.785716    -0.035913    0.000372    0.019286  
      4.399996  4.877379  5.220957    -0.027587    0.029518   -0.020570  
      4.322678  2.773144 10.946356    -0.027587    0.029518    0.020570  
      0.038659  6.598406  5.220957    -0.027587   -0.029518   -0.020570  
      8.684015  1.052118 10.946356    -0.027587   -0.029518    0.020570  
      2.372443  2.124064  1.739431     0.017470    0.023851   -0.004800  
      6.350230  5.526460  7.464830     0.017470    0.023851    0.004800  
      6.733780  1.701198  1.739431     0.017470   -0.023851   -0.004800  
      1.988894  5.949326  7.464830     0.017470   -0.023851    0.004800  
      2.811679  6.048306  0.951557     0.005694   -0.008047    0.005517  
      5.910995  1.602218  6.676955     0.005694   -0.008047   -0.005517  
      7.173016  5.427480  0.951557     0.005694    0.008047    0.005517  
      1.549658  2.223044  6.676955     0.005694    0.008047   -0.005517  
      4.707181  4.302981  4.136493    -0.022703    0.008844   -0.007837  
      4.015493  3.347543  9.861892    -0.022703    0.008844    0.007837  
      0.345844  7.172805  4.136493    -0.022703   -0.008844   -0.007837  
      8.376830  0.477719  9.861892    -0.022703   -0.008844    0.007837  
      2.988324  1.397349  1.170667    -0.019019   -0.014621    0.000353  
      5.734350  6.253175  6.896065    -0.019019   -0.014621   -0.000353  
      7.349660  2.427913  1.170667    -0.019019    0.014621    0.000353  
      1.373013  5.222611  6.896065    -0.019019    0.014621   -0.000353  
      2.377273  5.572050  1.853153    -0.035378    0.045468    0.009446  
      6.345400  2.078474  7.578551    -0.035378    0.045468   -0.009446  
      6.738610  5.903736  1.853153    -0.035378   -0.045468    0.009446  
      1.984064  1.746788  7.578551    -0.035378   -0.045468   -0.009446  
      4.762692  3.195889  4.114365    -0.002764    0.002886    0.002727  
      3.959981  4.454636  9.839763    -0.002764    0.002886   -0.002727  
      0.401355  0.629373  4.114365    -0.002764   -0.002886    0.002727  
      8.321318  7.021150  9.839763    -0.002764   -0.002886   -0.002727  
      0.716092  4.851590  3.463003    -0.020380   -0.004376   -0.023114  
      8.006581  2.798934  9.188402    -0.020380   -0.004376    0.023114  
      5.077429  6.624195  3.463003    -0.020380    0.004376   -0.023114  
      3.645245  1.026328  9.188402    -0.020380    0.004376    0.023114  
      0.741173  3.152472  3.130741    -0.011207   -0.013552   -0.011656  
      7.981501  4.498052  8.856139    -0.011207   -0.013552    0.011656  
      5.102510  0.672790  3.130741    -0.011207    0.013552   -0.011656  
      3.620164  6.977734  8.856139    -0.011207    0.013552    0.011656  
      1.385738  3.727029  4.604545     0.005020    0.015048   -0.032683  
      7.336936  3.923495 10.329944     0.005020    0.015048    0.032683  
      5.747075  0.098233  4.604545     0.005020   -0.015048   -0.032683  
      2.975599  7.552291 10.329944     0.005020   -0.015048    0.032683  
      7.950181  4.680417  4.997469     0.004957   -0.000018   -0.000602  
      0.772493  2.970107 10.722868     0.004957   -0.000018    0.000602  
      3.588844  6.795369  4.997469     0.004957    0.000018   -0.000602  
      5.133830  0.855155 10.722868     0.004957    0.000018    0.000602  
      8.132399  3.031491  5.173692     0.027068    0.002796    0.016324  
      0.590274  4.619033 10.899090     0.027068    0.002796   -0.016324  
      3.771062  0.793771  5.173692     0.027068   -0.002796    0.016324  
      4.951611  6.856753 10.899090     0.027068   -0.002796   -0.016324  
      0.630904  3.881737  3.882366    -0.034744   -0.008102   -0.062131  
      8.091770  3.768787  9.607764    -0.034744   -0.008102    0.062131  
      4.992241  7.594049  3.882366    -0.034744    0.008102   -0.062131  
      3.730432  0.056475  9.607764    -0.034744    0.008102    0.062131  
      8.045811  3.792551  4.477018     0.008834   -0.020763    0.032007  
      0.676863  3.857973 10.202416     0.008834   -0.020763   -0.032007  
      3.684474  0.032711  4.477018     0.008834    0.020763    0.032007  
      5.038200  7.617813 10.202416     0.008834    0.020763   -0.032007  
      4.723729  3.820327  1.265207    -0.112496    0.121158    0.010658  
      3.998945  3.830197  6.990605    -0.112496    0.121158   -0.010658  
      0.362392  0.004935  1.265207    -0.112496   -0.121158    0.010658  
      8.360281  7.645589  6.990605    -0.112496   -0.121158   -0.010658  

 141 f  =    9.684026 THz    60.846528 2PiTHz  323.024319 cm-1    40.049926 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.138508   -0.010798   -0.015403  
      5.851736  4.410083  7.778322    -0.138508    0.010798   -0.015403  
      7.232275  0.584821  2.052923    -0.138508   -0.010798    0.015403  
      1.490399  7.065702  7.778322     0.138508    0.010798    0.015403  
      1.178486  1.789068  2.037196     0.026806    0.120086    0.051648  
      7.544188  5.861456  7.762595    -0.026806   -0.120086    0.051648  
      5.539823  2.036194  2.037196    -0.026806    0.120086   -0.051648  
      3.182851  5.614330  7.762595     0.026806   -0.120086   -0.051648  
      3.887500  5.580352  0.479053    -0.025509    0.168743   -0.079191  
      4.835174  2.070172  6.204451     0.025509   -0.168743   -0.079191  
      8.248836  5.895434  0.479053     0.025509    0.168743    0.079191  
      0.473837  1.755090  6.204451    -0.025509   -0.168743    0.079191  
      2.199211  7.041830  0.443829    -0.173763   -0.009933    0.062769  
      6.523463  0.608693  6.169228     0.173763    0.009933    0.062769  
      6.560548  4.433955  0.443829     0.173763   -0.009933   -0.062769  
      2.162126  3.216569  6.169228    -0.173763    0.009933   -0.062769  
      4.959438  4.934854  3.060318    -0.044990   -0.190112   -0.120353  
      3.763236  2.715669  8.785716     0.044990    0.190112   -0.120353  
      0.598101  6.540931  3.060318     0.044990   -0.190112    0.120353  
      8.124573  1.109593  8.785716    -0.044990    0.190112    0.120353  
      4.399996  4.877379  5.220957    -0.000411    0.198979   -0.095664  
      4.322678  2.773144 10.946356     0.000411   -0.198979   -0.095664  
      0.038659  6.598406  5.220957     0.000411    0.198979    0.095664  
      8.684015  1.052118 10.946356    -0.000411   -0.198979    0.095664  
      2.372443  2.124064  1.739431     0.032879    0.027217   -0.001500  
      6.350230  5.526460  7.464830    -0.032879   -0.027217   -0.001500  
      6.733780  1.701198  1.739431    -0.032879    0.027217    0.001500  
      1.988894  5.949326  7.464830     0.032879   -0.027217    0.001500  
      2.811679  6.048306  0.951557    -0.044960    0.029074   -0.001473  
      5.910995  1.602218  6.676955     0.044960   -0.029074   -0.001473  
      7.173016  5.427480  0.951557     0.044960    0.029074    0.001473  
      1.549658  2.223044  6.676955    -0.044960   -0.029074    0.001473  
      4.707181  4.302981  4.136493     0.013562    0.003474    0.007206  
      4.015493  3.347543  9.861892    -0.013562   -0.003474    0.007206  
      0.345844  7.172805  4.136493    -0.013562    0.003474   -0.007206  
      8.376830  0.477719  9.861892     0.013562   -0.003474   -0.007206  
      2.988324  1.397349  1.170667    -0.009680   -0.001363   -0.009344  
      5.734350  6.253175  6.896065     0.009680    0.001363   -0.009344  
      7.349660  2.427913  1.170667     0.009680   -0.001363    0.009344  
      1.373013  5.222611  6.896065    -0.009680    0.001363    0.009344  
      2.377273  5.572050  1.853153     0.009645   -0.011936   -0.000566  
      6.345400  2.078474  7.578551    -0.009645    0.011936   -0.000566  
      6.738610  5.903736  1.853153    -0.009645   -0.011936    0.000566  
      1.984064  1.746788  7.578551     0.009645    0.011936    0.000566  
      4.762692  3.195889  4.114365     0.022548    0.000714    0.060303  
      3.959981  4.454636  9.839763    -0.022548   -0.000714    0.060303  
      0.401355  0.629373  4.114365    -0.022548    0.000714   -0.060303  
      8.321318  7.021150  9.839763     0.022548   -0.000714   -0.060303  
      0.716092  4.851590  3.463003     0.000613    0.015643    0.006377  
      8.006581  2.798934  9.188402    -0.000613   -0.015643    0.006377  
      5.077429  6.624195  3.463003    -0.000613    0.015643   -0.006377  
      3.645245  1.026328  9.188402     0.000613   -0.015643   -0.006377  
      0.741173  3.152472  3.130741    -0.004149    0.011058   -0.014447  
      7.981501  4.498052  8.856139     0.004149   -0.011058   -0.014447  
      5.102510  0.672790  3.130741     0.004149    0.011058    0.014447  
      3.620164  6.977734  8.856139    -0.004149   -0.011058    0.014447  
      1.385738  3.727029  4.604545    -0.005661   -0.008320   -0.005105  
      7.336936  3.923495 10.329944     0.005661    0.008320   -0.005105  
      5.747075  0.098233  4.604545     0.005661   -0.008320    0.005105  
      2.975599  7.552291 10.329944    -0.005661    0.008320    0.005105  
      7.950181  4.680417  4.997469     0.006795   -0.009020    0.015645  
      0.772493  2.970107 10.722868    -0.006795    0.009020    0.015645  
      3.588844  6.795369  4.997469    -0.006795   -0.009020   -0.015645  
      5.133830  0.855155 10.722868     0.006795    0.009020   -0.015645  
      8.132399  3.031491  5.173692    -0.007857   -0.011499   -0.023187  
      0.590274  4.619033 10.899090     0.007857    0.011499   -0.023187  
      3.771062  0.793771  5.173692     0.007857   -0.011499    0.023187  
      4.951611  6.856753 10.899090    -0.007857    0.011499    0.023187  
      0.630904  3.881737  3.882366    -0.002788    0.020312   -0.030649  
      8.091770  3.768787  9.607764     0.002788   -0.020312   -0.030649  
      4.992241  7.594049  3.882366     0.002788    0.020312    0.030649  
      3.730432  0.056475  9.607764    -0.002788   -0.020312    0.030649  
      8.045811  3.792551  4.477018    -0.000024    0.014544   -0.027186  
      0.676863  3.857973 10.202416     0.000024   -0.014544   -0.027186  
      3.684474  0.032711  4.477018     0.000024    0.014544    0.027186  
      5.038200  7.617813 10.202416    -0.000024   -0.014544    0.027186  
      4.723729  3.820327  1.265207    -0.082838   -0.019456    0.143908  
      3.998945  3.830197  6.990605     0.082838    0.019456    0.143908  
      0.362392  0.004935  1.265207     0.082838   -0.019456   -0.143908  
      8.360281  7.645589  6.990605    -0.082838    0.019456   -0.143908  

 142 f  =    9.651638 THz    60.643030 2PiTHz  321.943980 cm-1    39.915981 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.082912    0.007429    0.087780  
      5.851736  4.410083  7.778322     0.082912   -0.007429    0.087780  
      7.232275  0.584821  2.052923    -0.082912   -0.007429    0.087780  
      1.490399  7.065702  7.778322     0.082912    0.007429    0.087780  
      1.178486  1.789068  2.037196     0.014717   -0.102749   -0.057680  
      7.544188  5.861456  7.762595    -0.014717    0.102749   -0.057680  
      5.539823  2.036194  2.037196     0.014717    0.102749   -0.057680  
      3.182851  5.614330  7.762595    -0.014717   -0.102749   -0.057680  
      3.887500  5.580352  0.479053     0.015286    0.126774   -0.060255  
      4.835174  2.070172  6.204451    -0.015286   -0.126774   -0.060255  
      8.248836  5.895434  0.479053     0.015286   -0.126774   -0.060255  
      0.473837  1.755090  6.204451    -0.015286    0.126774   -0.060255  
      2.199211  7.041830  0.443829    -0.098509   -0.012809    0.121417  
      6.523463  0.608693  6.169228     0.098509    0.012809    0.121417  
      6.560548  4.433955  0.443829    -0.098509    0.012809    0.121417  
      2.162126  3.216569  6.169228     0.098509   -0.012809    0.121417  
      4.959438  4.934854  3.060318    -0.045082   -0.218209   -0.166730  
      3.763236  2.715669  8.785716     0.045082    0.218209   -0.166730  
      0.598101  6.540931  3.060318    -0.045082    0.218209   -0.166730  
      8.124573  1.109593  8.785716     0.045082   -0.218209   -0.166730  
      4.399996  4.877379  5.220957    -0.013912    0.221868   -0.145714  
      4.322678  2.773144 10.946356     0.013912   -0.221868   -0.145714  
      0.038659  6.598406  5.220957    -0.013912   -0.221868   -0.145714  
      8.684015  1.052118 10.946356     0.013912    0.221868   -0.145714  
      2.372443  2.124064  1.739431     0.006393   -0.013706    0.018852  
      6.350230  5.526460  7.464830    -0.006393    0.013706    0.018852  
      6.733780  1.701198  1.739431     0.006393    0.013706    0.018852  
      1.988894  5.949326  7.464830    -0.006393   -0.013706    0.018852  
      2.811679  6.048306  0.951557    -0.003183    0.001851    0.023304  
      5.910995  1.602218  6.676955     0.003183   -0.001851    0.023304  
      7.173016  5.427480  0.951557    -0.003183   -0.001851    0.023304  
      1.549658  2.223044  6.676955     0.003183    0.001851    0.023304  
      4.707181  4.302981  4.136493     0.013087    0.001108   -0.022770  
      4.015493  3.347543  9.861892    -0.013087   -0.001108   -0.022770  
      0.345844  7.172805  4.136493     0.013087   -0.001108   -0.022770  
      8.376830  0.477719  9.861892    -0.013087    0.001108   -0.022770  
      2.988324  1.397349  1.170667     0.021951    0.011853    0.006848  
      5.734350  6.253175  6.896065    -0.021951   -0.011853    0.006848  
      7.349660  2.427913  1.170667     0.021951   -0.011853    0.006848  
      1.373013  5.222611  6.896065    -0.021951    0.011853    0.006848  
      2.377273  5.572050  1.853153     0.018818   -0.026908    0.001622  
      6.345400  2.078474  7.578551    -0.018818    0.026908    0.001622  
      6.738610  5.903736  1.853153     0.018818    0.026908    0.001622  
      1.984064  1.746788  7.578551    -0.018818   -0.026908    0.001622  
      4.762692  3.195889  4.114365     0.026247    0.000016    0.059152  
      3.959981  4.454636  9.839763    -0.026247   -0.000016    0.059152  
      0.401355  0.629373  4.114365     0.026247   -0.000016    0.059152  
      8.321318  7.021150  9.839763    -0.026247    0.000016    0.059152  
      0.716092  4.851590  3.463003    -0.002031   -0.018775   -0.011781  
      8.006581  2.798934  9.188402     0.002031    0.018775   -0.011781  
      5.077429  6.624195  3.463003    -0.002031    0.018775   -0.011781  
      3.645245  1.026328  9.188402     0.002031   -0.018775   -0.011781  
      0.741173  3.152472  3.130741     0.002715   -0.015175    0.013005  
      7.981501  4.498052  8.856139    -0.002715    0.015175    0.013005  
      5.102510  0.672790  3.130741     0.002715    0.015175    0.013005  
      3.620164  6.977734  8.856139    -0.002715   -0.015175    0.013005  
      1.385738  3.727029  4.604545     0.002808    0.008523    0.003474  
      7.336936  3.923495 10.329944    -0.002808   -0.008523    0.003474  
      5.747075  0.098233  4.604545     0.002808   -0.008523    0.003474  
      2.975599  7.552291 10.329944    -0.002808    0.008523    0.003474  
      7.950181  4.680417  4.997469    -0.003065    0.010519   -0.016139  
      0.772493  2.970107 10.722868     0.003065   -0.010519   -0.016139  
      3.588844  6.795369  4.997469    -0.003065   -0.010519   -0.016139  
      5.133830  0.855155 10.722868     0.003065    0.010519   -0.016139  
      8.132399  3.031491  5.173692     0.007918    0.012116    0.022483  
      0.590274  4.619033 10.899090    -0.007918   -0.012116    0.022483  
      3.771062  0.793771  5.173692     0.007918   -0.012116    0.022483  
      4.951611  6.856753 10.899090    -0.007918    0.012116    0.022483  
      0.630904  3.881737  3.882366    -0.004653   -0.026479    0.018499  
      8.091770  3.768787  9.607764     0.004653    0.026479    0.018499  
      4.992241  7.594049  3.882366    -0.004653    0.026479    0.018499  
      3.730432  0.056475  9.607764     0.004653   -0.026479    0.018499  
      8.045811  3.792551  4.477018    -0.004335   -0.011582    0.024519  
      0.676863  3.857973 10.202416     0.004335    0.011582    0.024519  
      3.684474  0.032711  4.477018    -0.004335    0.011582    0.024519  
      5.038200  7.617813 10.202416     0.004335   -0.011582    0.024519  
      4.723729  3.820327  1.265207     0.090185    0.061174    0.071174  
      3.998945  3.830197  6.990605    -0.090185   -0.061174    0.071174  
      0.362392  0.004935  1.265207     0.090185   -0.061174    0.071174  
      8.360281  7.645589  6.990605    -0.090185    0.061174    0.071174  

 143 f  =    9.596567 THz    60.297006 2PiTHz  320.106996 cm-1    39.688224 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.218337   -0.026594   -0.112799  
      5.851736  4.410083  7.778322     0.218337   -0.026594    0.112799  
      7.232275  0.584821  2.052923    -0.218337   -0.026594    0.112799  
      1.490399  7.065702  7.778322    -0.218337   -0.026594   -0.112799  
      1.178486  1.789068  2.037196     0.040090    0.187350    0.111326  
      7.544188  5.861456  7.762595     0.040090    0.187350   -0.111326  
      5.539823  2.036194  2.037196    -0.040090    0.187350   -0.111326  
      3.182851  5.614330  7.762595    -0.040090    0.187350    0.111326  
      3.887500  5.580352  0.479053    -0.017947    0.153055   -0.119182  
      4.835174  2.070172  6.204451    -0.017947    0.153055    0.119182  
      8.248836  5.895434  0.479053     0.017947    0.153055    0.119182  
      0.473837  1.755090  6.204451     0.017947    0.153055   -0.119182  
      2.199211  7.041830  0.443829    -0.163630   -0.016967    0.108816  
      6.523463  0.608693  6.169228    -0.163630   -0.016967   -0.108816  
      6.560548  4.433955  0.443829     0.163630   -0.016967   -0.108816  
      2.162126  3.216569  6.169228     0.163630   -0.016967    0.108816  
      4.959438  4.934854  3.060318     0.007072   -0.025680   -0.025958  
      3.763236  2.715669  8.785716     0.007072   -0.025680    0.025958  
      0.598101  6.540931  3.060318    -0.007072   -0.025680    0.025958  
      8.124573  1.109593  8.785716    -0.007072   -0.025680   -0.025958  
      4.399996  4.877379  5.220957    -0.001739    0.003726   -0.029394  
      4.322678  2.773144 10.946356    -0.001739    0.003726    0.029394  
      0.038659  6.598406  5.220957     0.001739    0.003726    0.029394  
      8.684015  1.052118 10.946356     0.001739    0.003726   -0.029394  
      2.372443  2.124064  1.739431     0.052034    0.012580   -0.003422  
      6.350230  5.526460  7.464830     0.052034    0.012580    0.003422  
      6.733780  1.701198  1.739431    -0.052034    0.012580    0.003422  
      1.988894  5.949326  7.464830    -0.052034    0.012580   -0.003422  
      2.811679  6.048306  0.951557    -0.026714    0.001674   -0.005714  
      5.910995  1.602218  6.676955    -0.026714    0.001674    0.005714  
      7.173016  5.427480  0.951557     0.026714    0.001674    0.005714  
      1.549658  2.223044  6.676955     0.026714    0.001674   -0.005714  
      4.707181  4.302981  4.136493    -0.005931   -0.014827   -0.019383  
      4.015493  3.347543  9.861892    -0.005931   -0.014827    0.019383  
      0.345844  7.172805  4.136493     0.005931   -0.014827    0.019383  
      8.376830  0.477719  9.861892     0.005931   -0.014827   -0.019383  
      2.988324  1.397349  1.170667    -0.017461   -0.023376   -0.001337  
      5.734350  6.253175  6.896065    -0.017461   -0.023376    0.001337  
      7.349660  2.427913  1.170667     0.017461   -0.023376    0.001337  
      1.373013  5.222611  6.896065     0.017461   -0.023376   -0.001337  
      2.377273  5.572050  1.853153     0.018258   -0.027905   -0.004038  
      6.345400  2.078474  7.578551     0.018258   -0.027905    0.004038  
      6.738610  5.903736  1.853153    -0.018258   -0.027905    0.004038  
      1.984064  1.746788  7.578551    -0.018258   -0.027905   -0.004038  
      4.762692  3.195889  4.114365    -0.005572   -0.004621   -0.002826  
      3.959981  4.454636  9.839763    -0.005572   -0.004621    0.002826  
      0.401355  0.629373  4.114365     0.005572   -0.004621    0.002826  
      8.321318  7.021150  9.839763     0.005572   -0.004621   -0.002826  
      0.716092  4.851590  3.463003    -0.007922   -0.012642   -0.013353  
      8.006581  2.798934  9.188402    -0.007922   -0.012642    0.013353  
      5.077429  6.624195  3.463003     0.007922   -0.012642    0.013353  
      3.645245  1.026328  9.188402     0.007922   -0.012642   -0.013353  
      0.741173  3.152472  3.130741    -0.008148   -0.021826   -0.006718  
      7.981501  4.498052  8.856139    -0.008148   -0.021826    0.006718  
      5.102510  0.672790  3.130741     0.008148   -0.021826    0.006718  
      3.620164  6.977734  8.856139     0.008148   -0.021826   -0.006718  
      1.385738  3.727029  4.604545     0.003145   -0.001834   -0.020326  
      7.336936  3.923495 10.329944     0.003145   -0.001834    0.020326  
      5.747075  0.098233  4.604545    -0.003145   -0.001834    0.020326  
      2.975599  7.552291 10.329944    -0.003145   -0.001834   -0.020326  
      7.950181  4.680417  4.997469     0.010315   -0.000777    0.001248  
      0.772493  2.970107 10.722868     0.010315   -0.000777   -0.001248  
      3.588844  6.795369  4.997469    -0.010315   -0.000777   -0.001248  
      5.133830  0.855155 10.722868    -0.010315   -0.000777    0.001248  
      8.132399  3.031491  5.173692     0.008648   -0.000935    0.007360  
      0.590274  4.619033 10.899090     0.008648   -0.000935   -0.007360  
      3.771062  0.793771  5.173692    -0.008648   -0.000935   -0.007360  
      4.951611  6.856753 10.899090    -0.008648   -0.000935    0.007360  
      0.630904  3.881737  3.882366    -0.017752   -0.044943   -0.036974  
      8.091770  3.768787  9.607764    -0.017752   -0.044943    0.036974  
      4.992241  7.594049  3.882366     0.017752   -0.044943    0.036974  
      3.730432  0.056475  9.607764     0.017752   -0.044943   -0.036974  
      8.045811  3.792551  4.477018     0.005142   -0.015161    0.017661  
      0.676863  3.857973 10.202416     0.005142   -0.015161   -0.017661  
      3.684474  0.032711  4.477018    -0.005142   -0.015161   -0.017661  
      5.038200  7.617813 10.202416    -0.005142   -0.015161    0.017661  
      4.723729  3.820327  1.265207    -0.127797   -0.107674    0.143276  
      3.998945  3.830197  6.990605    -0.127797   -0.107674   -0.143276  
      0.362392  0.004935  1.265207     0.127797   -0.107674   -0.143276  
      8.360281  7.645589  6.990605     0.127797   -0.107674    0.143276  

 144 f  =    9.558916 THz    60.060440 2PiTHz  318.851105 cm-1    39.532513 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.204388    0.036616    0.146623  
      5.851736  4.410083  7.778322     0.204388   -0.036616    0.146623  
      7.232275  0.584821  2.052923     0.204388    0.036616   -0.146623  
      1.490399  7.065702  7.778322    -0.204388   -0.036616   -0.146623  
      1.178486  1.789068  2.037196    -0.027511   -0.171901   -0.119892  
      7.544188  5.861456  7.762595     0.027511    0.171901   -0.119892  
      5.539823  2.036194  2.037196     0.027511   -0.171901    0.119892  
      3.182851  5.614330  7.762595    -0.027511    0.171901    0.119892  
      3.887500  5.580352  0.479053     0.013643   -0.011820    0.068167  
      4.835174  2.070172  6.204451    -0.013643    0.011820    0.068167  
      8.248836  5.895434  0.479053    -0.013643   -0.011820   -0.068167  
      0.473837  1.755090  6.204451     0.013643    0.011820   -0.068167  
      2.199211  7.041830  0.443829     0.040191    0.018758   -0.056930  
      6.523463  0.608693  6.169228    -0.040191   -0.018758   -0.056930  
      6.560548  4.433955  0.443829    -0.040191    0.018758    0.056930  
      2.162126  3.216569  6.169228     0.040191   -0.018758    0.056930  
      4.959438  4.934854  3.060318    -0.044006   -0.099476   -0.163839  
      3.763236  2.715669  8.785716     0.044006    0.099476   -0.163839  
      0.598101  6.540931  3.060318     0.044006   -0.099476    0.163839  
      8.124573  1.109593  8.785716    -0.044006    0.099476    0.163839  
      4.399996  4.877379  5.220957     0.003758    0.160805   -0.131693  
      4.322678  2.773144 10.946356    -0.003758   -0.160805   -0.131693  
      0.038659  6.598406  5.220957    -0.003758    0.160805    0.131693  
      8.684015  1.052118 10.946356     0.003758   -0.160805    0.131693  
      2.372443  2.124064  1.739431    -0.042337    0.003097    0.003568  
      6.350230  5.526460  7.464830     0.042337   -0.003097    0.003568  
      6.733780  1.701198  1.739431     0.042337    0.003097   -0.003568  
      1.988894  5.949326  7.464830    -0.042337   -0.003097   -0.003568  
      2.811679  6.048306  0.951557    -0.004894    0.023882    0.000902  
      5.910995  1.602218  6.676955     0.004894   -0.023882    0.000902  
      7.173016  5.427480  0.951557     0.004894    0.023882   -0.000902  
      1.549658  2.223044  6.676955    -0.004894   -0.023882   -0.000902  
      4.707181  4.302981  4.136493     0.015014    0.030714   -0.060476  
      4.015493  3.347543  9.861892    -0.015014   -0.030714   -0.060476  
      0.345844  7.172805  4.136493    -0.015014    0.030714    0.060476  
      8.376830  0.477719  9.861892     0.015014   -0.030714    0.060476  
      2.988324  1.397349  1.170667     0.020259    0.032313   -0.004256  
      5.734350  6.253175  6.896065    -0.020259   -0.032313   -0.004256  
      7.349660  2.427913  1.170667    -0.020259    0.032313    0.004256  
      1.373013  5.222611  6.896065     0.020259   -0.032313    0.004256  
      2.377273  5.572050  1.853153    -0.014417    0.015068   -0.001818  
      6.345400  2.078474  7.578551     0.014417   -0.015068   -0.001818  
      6.738610  5.903736  1.853153     0.014417    0.015068    0.001818  
      1.984064  1.746788  7.578551    -0.014417   -0.015068    0.001818  
      4.762692  3.195889  4.114365     0.023135    0.009001    0.022331  
      3.959981  4.454636  9.839763    -0.023135   -0.009001    0.022331  
      0.401355  0.629373  4.114365    -0.023135    0.009001   -0.022331  
      8.321318  7.021150  9.839763     0.023135   -0.009001   -0.022331  
      0.716092  4.851590  3.463003    -0.002840    0.025407    0.017885  
      8.006581  2.798934  9.188402     0.002840   -0.025407    0.017885  
      5.077429  6.624195  3.463003     0.002840    0.025407   -0.017885  
      3.645245  1.026328  9.188402    -0.002840   -0.025407   -0.017885  
      0.741173  3.152472  3.130741    -0.000086    0.027020   -0.010601  
      7.981501  4.498052  8.856139     0.000086   -0.027020   -0.010601  
      5.102510  0.672790  3.130741     0.000086    0.027020    0.010601  
      3.620164  6.977734  8.856139    -0.000086   -0.027020    0.010601  
      1.385738  3.727029  4.604545     0.002132   -0.000556   -0.007747  
      7.336936  3.923495 10.329944    -0.002132    0.000556   -0.007747  
      5.747075  0.098233  4.604545    -0.002132   -0.000556    0.007747  
      2.975599  7.552291 10.329944     0.002132    0.000556    0.007747  
      7.950181  4.680417  4.997469    -0.009467   -0.016136    0.010720  
      0.772493  2.970107 10.722868     0.009467    0.016136    0.010720  
      3.588844  6.795369  4.997469     0.009467   -0.016136   -0.010720  
      5.133830  0.855155 10.722868    -0.009467    0.016136   -0.010720  
      8.132399  3.031491  5.173692     0.004622   -0.015938   -0.013785  
      0.590274  4.619033 10.899090    -0.004622    0.015938   -0.013785  
      3.771062  0.793771  5.173692    -0.004622   -0.015938    0.013785  
      4.951611  6.856753 10.899090     0.004622    0.015938    0.013785  
      0.630904  3.881737  3.882366    -0.000260    0.042602   -0.003811  
      8.091770  3.768787  9.607764     0.000260   -0.042602   -0.003811  
      4.992241  7.594049  3.882366     0.000260    0.042602    0.003811  
      3.730432  0.056475  9.607764    -0.000260   -0.042602    0.003811  
      8.045811  3.792551  4.477018     0.003998   -0.024011   -0.011934  
      0.676863  3.857973 10.202416    -0.003998    0.024011   -0.011934  
      3.684474  0.032711  4.477018    -0.003998   -0.024011    0.011934  
      5.038200  7.617813 10.202416     0.003998    0.024011    0.011934  
      4.723729  3.820327  1.265207     0.111966    0.143017    0.002609  
      3.998945  3.830197  6.990605    -0.111966   -0.143017    0.002609  
      0.362392  0.004935  1.265207    -0.111966    0.143017   -0.002609  
      8.360281  7.645589  6.990605     0.111966   -0.143017   -0.002609  

 145 f  =    9.501578 THz    59.700176 2PiTHz  316.938519 cm-1    39.295382 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.017626    0.056804    0.006709  
      5.851736  4.410083  7.778322    -0.017626    0.056804   -0.006709  
      7.232275  0.584821  2.052923    -0.017626   -0.056804    0.006709  
      1.490399  7.065702  7.778322    -0.017626   -0.056804   -0.006709  
      1.178486  1.789068  2.037196     0.064005   -0.003269   -0.018283  
      7.544188  5.861456  7.762595     0.064005   -0.003269    0.018283  
      5.539823  2.036194  2.037196     0.064005    0.003269   -0.018283  
      3.182851  5.614330  7.762595     0.064005    0.003269    0.018283  
      3.887500  5.580352  0.479053     0.008814   -0.010921    0.030867  
      4.835174  2.070172  6.204451     0.008814   -0.010921   -0.030867  
      8.248836  5.895434  0.479053     0.008814    0.010921    0.030867  
      0.473837  1.755090  6.204451     0.008814    0.010921   -0.030867  
      2.199211  7.041830  0.443829    -0.008866   -0.058449    0.053317  
      6.523463  0.608693  6.169228    -0.008866   -0.058449   -0.053317  
      6.560548  4.433955  0.443829    -0.008866    0.058449    0.053317  
      2.162126  3.216569  6.169228    -0.008866    0.058449   -0.053317  
      4.959438  4.934854  3.060318    -0.112434   -0.255221   -0.182343  
      3.763236  2.715669  8.785716    -0.112434   -0.255221    0.182343  
      0.598101  6.540931  3.060318    -0.112434    0.255221   -0.182343  
      8.124573  1.109593  8.785716    -0.112434    0.255221    0.182343  
      4.399996  4.877379  5.220957     0.007689    0.219772   -0.138038  
      4.322678  2.773144 10.946356     0.007689    0.219772    0.138038  
      0.038659  6.598406  5.220957     0.007689   -0.219772   -0.138038  
      8.684015  1.052118 10.946356     0.007689   -0.219772    0.138038  
      2.372443  2.124064  1.739431     0.047922    0.023529    0.005444  
      6.350230  5.526460  7.464830     0.047922    0.023529   -0.005444  
      6.733780  1.701198  1.739431     0.047922   -0.023529    0.005444  
      1.988894  5.949326  7.464830     0.047922   -0.023529   -0.005444  
      2.811679  6.048306  0.951557    -0.005592   -0.047309    0.034138  
      5.910995  1.602218  6.676955    -0.005592   -0.047309   -0.034138  
      7.173016  5.427480  0.951557    -0.005592    0.047309    0.034138  
      1.549658  2.223044  6.676955    -0.005592    0.047309   -0.034138  
      4.707181  4.302981  4.136493     0.033975   -0.011318   -0.018191  
      4.015493  3.347543  9.861892     0.033975   -0.011318    0.018191  
      0.345844  7.172805  4.136493     0.033975    0.011318   -0.018191  
      8.376830  0.477719  9.861892     0.033975    0.011318    0.018191  
      2.988324  1.397349  1.170667     0.024573    0.009343    0.009310  
      5.734350  6.253175  6.896065     0.024573    0.009343   -0.009310  
      7.349660  2.427913  1.170667     0.024573   -0.009343    0.009310  
      1.373013  5.222611  6.896065     0.024573   -0.009343   -0.009310  
      2.377273  5.572050  1.853153    -0.001633   -0.023600    0.004696  
      6.345400  2.078474  7.578551    -0.001633   -0.023600   -0.004696  
      6.738610  5.903736  1.853153    -0.001633    0.023600    0.004696  
      1.984064  1.746788  7.578551    -0.001633    0.023600   -0.004696  
      4.762692  3.195889  4.114365     0.050625   -0.003105    0.071884  
      3.959981  4.454636  9.839763     0.050625   -0.003105   -0.071884  
      0.401355  0.629373  4.114365     0.050625    0.003105    0.071884  
      8.321318  7.021150  9.839763     0.050625    0.003105   -0.071884  
      0.716092  4.851590  3.463003     0.022261   -0.048147   -0.000491  
      8.006581  2.798934  9.188402     0.022261   -0.048147    0.000491  
      5.077429  6.624195  3.463003     0.022261    0.048147   -0.000491  
      3.645245  1.026328  9.188402     0.022261    0.048147    0.000491  
      0.741173  3.152472  3.130741     0.015975   -0.040467    0.033435  
      7.981501  4.498052  8.856139     0.015975   -0.040467   -0.033435  
      5.102510  0.672790  3.130741     0.015975    0.040467    0.033435  
      3.620164  6.977734  8.856139     0.015975    0.040467   -0.033435  
      1.385738  3.727029  4.604545     0.003387   -0.015170    0.038051  
      7.336936  3.923495 10.329944     0.003387   -0.015170   -0.038051  
      5.747075  0.098233  4.604545     0.003387    0.015170    0.038051  
      2.975599  7.552291 10.329944     0.003387    0.015170   -0.038051  
      7.950181  4.680417  4.997469     0.003128    0.021757   -0.029063  
      0.772493  2.970107 10.722868     0.003128    0.021757    0.029063  
      3.588844  6.795369  4.997469     0.003128   -0.021757   -0.029063  
      5.133830  0.855155 10.722868     0.003128   -0.021757    0.029063  
      8.132399  3.031491  5.173692    -0.017215    0.021219    0.028312  
      0.590274  4.619033 10.899090    -0.017215    0.021219   -0.028312  
      3.771062  0.793771  5.173692    -0.017215   -0.021219    0.028312  
      4.951611  6.856753 10.899090    -0.017215   -0.021219   -0.028312  
      0.630904  3.881737  3.882366     0.043023   -0.107314    0.088132  
      8.091770  3.768787  9.607764     0.043023   -0.107314   -0.088132  
      4.992241  7.594049  3.882366     0.043023    0.107314    0.088132  
      3.730432  0.056475  9.607764     0.043023    0.107314   -0.088132  
      8.045811  3.792551  4.477018     0.000630    0.001993    0.019243  
      0.676863  3.857973 10.202416     0.000630    0.001993   -0.019243  
      3.684474  0.032711  4.477018     0.000630   -0.001993    0.019243  
      5.038200  7.617813 10.202416     0.000630   -0.001993   -0.019243  
      4.723729  3.820327  1.265207    -0.056558   -0.047343   -0.040998  
      3.998945  3.830197  6.990605    -0.056558   -0.047343    0.040998  
      0.362392  0.004935  1.265207    -0.056558    0.047343   -0.040998  
      8.360281  7.645589  6.990605    -0.056558    0.047343    0.040998  

 146 f  =    9.042985 THz    56.818748 2PiTHz  301.641491 cm-1    37.398792 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.025190   -0.082178   -0.094226  
      5.851736  4.410083  7.778322     0.025190   -0.082178    0.094226  
      7.232275  0.584821  2.052923    -0.025190   -0.082178    0.094226  
      1.490399  7.065702  7.778322    -0.025190   -0.082178   -0.094226  
      1.178486  1.789068  2.037196    -0.082110    0.046080    0.081741  
      7.544188  5.861456  7.762595    -0.082110    0.046080   -0.081741  
      5.539823  2.036194  2.037196     0.082110    0.046080   -0.081741  
      3.182851  5.614330  7.762595     0.082110    0.046080    0.081741  
      3.887500  5.580352  0.479053     0.064616   -0.070478   -0.019004  
      4.835174  2.070172  6.204451     0.064616   -0.070478    0.019004  
      8.248836  5.895434  0.479053    -0.064616   -0.070478    0.019004  
      0.473837  1.755090  6.204451    -0.064616   -0.070478   -0.019004  
      2.199211  7.041830  0.443829     0.122634   -0.010522   -0.054084  
      6.523463  0.608693  6.169228     0.122634   -0.010522    0.054084  
      6.560548  4.433955  0.443829    -0.122634   -0.010522    0.054084  
      2.162126  3.216569  6.169228    -0.122634   -0.010522   -0.054084  
      4.959438  4.934854  3.060318     0.163495    0.191841    0.041032  
      3.763236  2.715669  8.785716     0.163495    0.191841   -0.041032  
      0.598101  6.540931  3.060318    -0.163495    0.191841   -0.041032  
      8.124573  1.109593  8.785716    -0.163495    0.191841    0.041032  
      4.399996  4.877379  5.220957     0.038700   -0.041958    0.007211  
      4.322678  2.773144 10.946356     0.038700   -0.041958   -0.007211  
      0.038659  6.598406  5.220957    -0.038700   -0.041958   -0.007211  
      8.684015  1.052118 10.946356    -0.038700   -0.041958    0.007211  
      2.372443  2.124064  1.739431    -0.049069   -0.062669    0.018442  
      6.350230  5.526460  7.464830    -0.049069   -0.062669   -0.018442  
      6.733780  1.701198  1.739431     0.049069   -0.062669   -0.018442  
      1.988894  5.949326  7.464830     0.049069   -0.062669    0.018442  
      2.811679  6.048306  0.951557     0.067942   -0.025086   -0.030676  
      5.910995  1.602218  6.676955     0.067942   -0.025086    0.030676  
      7.173016  5.427480  0.951557    -0.067942   -0.025086    0.030676  
      1.549658  2.223044  6.676955    -0.067942   -0.025086   -0.030676  
      4.707181  4.302981  4.136493    -0.040541    0.060994   -0.061508  
      4.015493  3.347543  9.861892    -0.040541    0.060994    0.061508  
      0.345844  7.172805  4.136493     0.040541    0.060994    0.061508  
      8.376830  0.477719  9.861892     0.040541    0.060994   -0.061508  
      2.988324  1.397349  1.170667    -0.030325   -0.041228    0.018056  
      5.734350  6.253175  6.896065    -0.030325   -0.041228   -0.018056  
      7.349660  2.427913  1.170667     0.030325   -0.041228   -0.018056  
      1.373013  5.222611  6.896065     0.030325   -0.041228    0.018056  
      2.377273  5.572050  1.853153     0.009209    0.001577   -0.008432  
      6.345400  2.078474  7.578551     0.009209    0.001577    0.008432  
      6.738610  5.903736  1.853153    -0.009209    0.001577    0.008432  
      1.984064  1.746788  7.578551    -0.009209    0.001577   -0.008432  
      4.762692  3.195889  4.114365    -0.076530    0.015283   -0.069637  
      3.959981  4.454636  9.839763    -0.076530    0.015283    0.069637  
      0.401355  0.629373  4.114365     0.076530    0.015283    0.069637  
      8.321318  7.021150  9.839763     0.076530    0.015283   -0.069637  
      0.716092  4.851590  3.463003     0.037697   -0.066179    0.002593  
      8.006581  2.798934  9.188402     0.037697   -0.066179   -0.002593  
      5.077429  6.624195  3.463003    -0.037697   -0.066179   -0.002593  
      3.645245  1.026328  9.188402    -0.037697   -0.066179    0.002593  
      0.741173  3.152472  3.130741     0.003390   -0.060692    0.016461  
      7.981501  4.498052  8.856139     0.003390   -0.060692   -0.016461  
      5.102510  0.672790  3.130741    -0.003390   -0.060692   -0.016461  
      3.620164  6.977734  8.856139    -0.003390   -0.060692    0.016461  
      1.385738  3.727029  4.604545     0.006773   -0.056817    0.027843  
      7.336936  3.923495 10.329944     0.006773   -0.056817   -0.027843  
      5.747075  0.098233  4.604545    -0.006773   -0.056817   -0.027843  
      2.975599  7.552291 10.329944    -0.006773   -0.056817    0.027843  
      7.950181  4.680417  4.997469     0.029606    0.014683   -0.020320  
      0.772493  2.970107 10.722868     0.029606    0.014683    0.020320  
      3.588844  6.795369  4.997469    -0.029606    0.014683    0.020320  
      5.133830  0.855155 10.722868    -0.029606    0.014683   -0.020320  
      8.132399  3.031491  5.173692    -0.026282    0.007926    0.012579  
      0.590274  4.619033 10.899090    -0.026282    0.007926   -0.012579  
      3.771062  0.793771  5.173692     0.026282    0.007926   -0.012579  
      4.951611  6.856753 10.899090     0.026282    0.007926    0.012579  
      0.630904  3.881737  3.882366     0.066762   -0.193067    0.051227  
      8.091770  3.768787  9.607764     0.066762   -0.193067   -0.051227  
      4.992241  7.594049  3.882366    -0.066762   -0.193067   -0.051227  
      3.730432  0.056475  9.607764    -0.066762   -0.193067    0.051227  
      8.045811  3.792551  4.477018     0.031847   -0.003896    0.002517  
      0.676863  3.857973 10.202416     0.031847   -0.003896   -0.002517  
      3.684474  0.032711  4.477018    -0.031847   -0.003896   -0.002517  
      5.038200  7.617813 10.202416    -0.031847   -0.003896    0.002517  
      4.723729  3.820327  1.265207    -0.082930    0.125508    0.042043  
      3.998945  3.830197  6.990605    -0.082930    0.125508   -0.042043  
      0.362392  0.004935  1.265207     0.082930    0.125508   -0.042043  
      8.360281  7.645589  6.990605     0.082930    0.125508    0.042043  

 147 f  =    8.668988 THz    54.468857 2PiTHz  289.166297 cm-1    35.852064 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.001021    0.163727   -0.013263  
      5.851736  4.410083  7.778322     0.001021   -0.163727   -0.013263  
      7.232275  0.584821  2.052923    -0.001021   -0.163727   -0.013263  
      1.490399  7.065702  7.778322     0.001021    0.163727   -0.013263  
      1.178486  1.789068  2.037196     0.114080    0.041969    0.058279  
      7.544188  5.861456  7.762595    -0.114080   -0.041969    0.058279  
      5.539823  2.036194  2.037196     0.114080   -0.041969    0.058279  
      3.182851  5.614330  7.762595    -0.114080    0.041969    0.058279  
      3.887500  5.580352  0.479053     0.093067   -0.022548    0.020897  
      4.835174  2.070172  6.204451    -0.093067    0.022548    0.020897  
      8.248836  5.895434  0.479053     0.093067    0.022548    0.020897  
      0.473837  1.755090  6.204451    -0.093067   -0.022548    0.020897  
      2.199211  7.041830  0.443829    -0.040713   -0.169645    0.106804  
      6.523463  0.608693  6.169228     0.040713    0.169645    0.106804  
      6.560548  4.433955  0.443829    -0.040713    0.169645    0.106804  
      2.162126  3.216569  6.169228     0.040713   -0.169645    0.106804  
      4.959438  4.934854  3.060318    -0.000470    0.046427   -0.085714  
      3.763236  2.715669  8.785716     0.000470   -0.046427   -0.085714  
      0.598101  6.540931  3.060318    -0.000470   -0.046427   -0.085714  
      8.124573  1.109593  8.785716     0.000470    0.046427   -0.085714  
      4.399996  4.877379  5.220957     0.046822   -0.060435   -0.076671  
      4.322678  2.773144 10.946356    -0.046822    0.060435   -0.076671  
      0.038659  6.598406  5.220957     0.046822    0.060435   -0.076671  
      8.684015  1.052118 10.946356    -0.046822   -0.060435   -0.076671  
      2.372443  2.124064  1.739431     0.064157    0.100550    0.012391  
      6.350230  5.526460  7.464830    -0.064157   -0.100550    0.012391  
      6.733780  1.701198  1.739431     0.064157   -0.100550    0.012391  
      1.988894  5.949326  7.464830    -0.064157    0.100550    0.012391  
      2.811679  6.048306  0.951557     0.030190   -0.126272    0.031133  
      5.910995  1.602218  6.676955    -0.030190    0.126272    0.031133  
      7.173016  5.427480  0.951557     0.030190    0.126272    0.031133  
      1.549658  2.223044  6.676955    -0.030190   -0.126272    0.031133  
      4.707181  4.302981  4.136493    -0.024070   -0.006521   -0.103882  
      4.015493  3.347543  9.861892     0.024070    0.006521   -0.103882  
      0.345844  7.172805  4.136493    -0.024070    0.006521   -0.103882  
      8.376830  0.477719  9.861892     0.024070   -0.006521   -0.103882  
      2.988324  1.397349  1.170667     0.025515    0.035923    0.001113  
      5.734350  6.253175  6.896065    -0.025515   -0.035923    0.001113  
      7.349660  2.427913  1.170667     0.025515   -0.035923    0.001113  
      1.373013  5.222611  6.896065    -0.025515    0.035923    0.001113  
      2.377273  5.572050  1.853153     0.018375   -0.062661   -0.000885  
      6.345400  2.078474  7.578551    -0.018375    0.062661   -0.000885  
      6.738610  5.903736  1.853153     0.018375    0.062661   -0.000885  
      1.984064  1.746788  7.578551    -0.018375   -0.062661   -0.000885  
      4.762692  3.195889  4.114365    -0.028846   -0.002676   -0.049069  
      3.959981  4.454636  9.839763     0.028846    0.002676   -0.049069  
      0.401355  0.629373  4.114365    -0.028846    0.002676   -0.049069  
      8.321318  7.021150  9.839763     0.028846   -0.002676   -0.049069  
      0.716092  4.851590  3.463003    -0.022533    0.005453   -0.037199  
      8.006581  2.798934  9.188402     0.022533   -0.005453   -0.037199  
      5.077429  6.624195  3.463003    -0.022533   -0.005453   -0.037199  
      3.645245  1.026328  9.188402     0.022533    0.005453   -0.037199  
      0.741173  3.152472  3.130741    -0.027105   -0.002962   -0.033092  
      7.981501  4.498052  8.856139     0.027105    0.002962   -0.033092  
      5.102510  0.672790  3.130741    -0.027105    0.002962   -0.033092  
      3.620164  6.977734  8.856139     0.027105   -0.002962   -0.033092  
      1.385738  3.727029  4.604545    -0.000442    0.004508   -0.055542  
      7.336936  3.923495 10.329944     0.000442   -0.004508   -0.055542  
      5.747075  0.098233  4.604545    -0.000442   -0.004508   -0.055542  
      2.975599  7.552291 10.329944     0.000442    0.004508   -0.055542  
      7.950181  4.680417  4.997469     0.011181    0.005251   -0.004259  
      0.772493  2.970107 10.722868    -0.011181   -0.005251   -0.004259  
      3.588844  6.795369  4.997469     0.011181   -0.005251   -0.004259  
      5.133830  0.855155 10.722868    -0.011181    0.005251   -0.004259  
      8.132399  3.031491  5.173692     0.023698    0.006115    0.004161  
      0.590274  4.619033 10.899090    -0.023698   -0.006115    0.004161  
      3.771062  0.793771  5.173692     0.023698   -0.006115    0.004161  
      4.951611  6.856753 10.899090    -0.023698    0.006115    0.004161  
      0.630904  3.881737  3.882366    -0.059139    0.011392   -0.135898  
      8.091770  3.768787  9.607764     0.059139   -0.011392   -0.135898  
      4.992241  7.594049  3.882366    -0.059139   -0.011392   -0.135898  
      3.730432  0.056475  9.607764     0.059139    0.011392   -0.135898  
      8.045811  3.792551  4.477018     0.004422    0.006534    0.000010  
      0.676863  3.857973 10.202416    -0.004422   -0.006534    0.000010  
      3.684474  0.032711  4.477018     0.004422   -0.006534    0.000010  
      5.038200  7.617813 10.202416    -0.004422    0.006534    0.000010  
      4.723729  3.820327  1.265207    -0.158379   -0.088012    0.128276  
      3.998945  3.830197  6.990605     0.158379    0.088012    0.128276  
      0.362392  0.004935  1.265207    -0.158379    0.088012    0.128276  
      8.360281  7.645589  6.990605     0.158379   -0.088012    0.128276  

 148 f  =    8.540665 THz    53.662579 2PiTHz  284.885898 cm-1    35.321362 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.106231    0.058765   -0.060192  
      5.851736  4.410083  7.778322     0.106231    0.058765    0.060192  
      7.232275  0.584821  2.052923     0.106231   -0.058765   -0.060192  
      1.490399  7.065702  7.778322     0.106231   -0.058765    0.060192  
      1.178486  1.789068  2.037196     0.011737    0.157387    0.116953  
      7.544188  5.861456  7.762595     0.011737    0.157387   -0.116953  
      5.539823  2.036194  2.037196     0.011737   -0.157387    0.116953  
      3.182851  5.614330  7.762595     0.011737   -0.157387   -0.116953  
      3.887500  5.580352  0.479053     0.133492    0.050905   -0.058636  
      4.835174  2.070172  6.204451     0.133492    0.050905    0.058636  
      8.248836  5.895434  0.479053     0.133492   -0.050905   -0.058636  
      0.473837  1.755090  6.204451     0.133492   -0.050905    0.058636  
      2.199211  7.041830  0.443829    -0.071419   -0.163529    0.088211  
      6.523463  0.608693  6.169228    -0.071419   -0.163529   -0.088211  
      6.560548  4.433955  0.443829    -0.071419    0.163529    0.088211  
      2.162126  3.216569  6.169228    -0.071419    0.163529   -0.088211  
      4.959438  4.934854  3.060318     0.009291    0.040863    0.078139  
      3.763236  2.715669  8.785716     0.009291    0.040863   -0.078139  
      0.598101  6.540931  3.060318     0.009291   -0.040863    0.078139  
      8.124573  1.109593  8.785716     0.009291   -0.040863   -0.078139  
      4.399996  4.877379  5.220957    -0.025795   -0.107142    0.070957  
      4.322678  2.773144 10.946356    -0.025795   -0.107142   -0.070957  
      0.038659  6.598406  5.220957    -0.025795    0.107142    0.070957  
      8.684015  1.052118 10.946356    -0.025795    0.107142   -0.070957  
      2.372443  2.124064  1.739431     0.013246    0.058826    0.036211  
      6.350230  5.526460  7.464830     0.013246    0.058826   -0.036211  
      6.733780  1.701198  1.739431     0.013246   -0.058826    0.036211  
      1.988894  5.949326  7.464830     0.013246   -0.058826   -0.036211  
      2.811679  6.048306  0.951557     0.060319   -0.100639   -0.005694  
      5.910995  1.602218  6.676955     0.060319   -0.100639    0.005694  
      7.173016  5.427480  0.951557     0.060319    0.100639   -0.005694  
      1.549658  2.223044  6.676955     0.060319    0.100639    0.005694  
      4.707181  4.302981  4.136493    -0.017245   -0.019546    0.024910  
      4.015493  3.347543  9.861892    -0.017245   -0.019546   -0.024910  
      0.345844  7.172805  4.136493    -0.017245    0.019546    0.024910  
      8.376830  0.477719  9.861892    -0.017245    0.019546   -0.024910  
      2.988324  1.397349  1.170667    -0.015162   -0.003759    0.015432  
      5.734350  6.253175  6.896065    -0.015162   -0.003759   -0.015432  
      7.349660  2.427913  1.170667    -0.015162    0.003759    0.015432  
      1.373013  5.222611  6.896065    -0.015162    0.003759   -0.015432  
      2.377273  5.572050  1.853153     0.038892   -0.060544   -0.008474  
      6.345400  2.078474  7.578551     0.038892   -0.060544    0.008474  
      6.738610  5.903736  1.853153     0.038892    0.060544   -0.008474  
      1.984064  1.746788  7.578551     0.038892    0.060544    0.008474  
      4.762692  3.195889  4.114365    -0.011964   -0.006063   -0.011075  
      3.959981  4.454636  9.839763    -0.011964   -0.006063    0.011075  
      0.401355  0.629373  4.114365    -0.011964    0.006063   -0.011075  
      8.321318  7.021150  9.839763    -0.011964    0.006063    0.011075  
      0.716092  4.851590  3.463003     0.036872   -0.057308   -0.007791  
      8.006581  2.798934  9.188402     0.036872   -0.057308    0.007791  
      5.077429  6.624195  3.463003     0.036872    0.057308   -0.007791  
      3.645245  1.026328  9.188402     0.036872    0.057308    0.007791  
      0.741173  3.152472  3.130741    -0.010308   -0.061472    0.000545  
      7.981501  4.498052  8.856139    -0.010308   -0.061472   -0.000545  
      5.102510  0.672790  3.130741    -0.010308    0.061472    0.000545  
      3.620164  6.977734  8.856139    -0.010308    0.061472   -0.000545  
      1.385738  3.727029  4.604545     0.000089   -0.056046    0.006690  
      7.336936  3.923495 10.329944     0.000089   -0.056046   -0.006690  
      5.747075  0.098233  4.604545     0.000089    0.056046    0.006690  
      2.975599  7.552291 10.329944     0.000089    0.056046   -0.006690  
      7.950181  4.680417  4.997469     0.026113    0.027305   -0.032657  
      0.772493  2.970107 10.722868     0.026113    0.027305    0.032657  
      3.588844  6.795369  4.997469     0.026113   -0.027305   -0.032657  
      5.133830  0.855155 10.722868     0.026113   -0.027305    0.032657  
      8.132399  3.031491  5.173692    -0.025360    0.027685    0.016414  
      0.590274  4.619033 10.899090    -0.025360    0.027685   -0.016414  
      3.771062  0.793771  5.173692    -0.025360   -0.027685    0.016414  
      4.951611  6.856753 10.899090    -0.025360   -0.027685   -0.016414  
      0.630904  3.881737  3.882366     0.032367   -0.185320   -0.012239  
      8.091770  3.768787  9.607764     0.032367   -0.185320    0.012239  
      4.992241  7.594049  3.882366     0.032367    0.185320   -0.012239  
      3.730432  0.056475  9.607764     0.032367    0.185320    0.012239  
      8.045811  3.792551  4.477018     0.012574    0.031137   -0.023127  
      0.676863  3.857973 10.202416     0.012574    0.031137    0.023127  
      3.684474  0.032711  4.477018     0.012574   -0.031137   -0.023127  
      5.038200  7.617813 10.202416     0.012574   -0.031137    0.023127  
      4.723729  3.820327  1.265207    -0.150436   -0.051534   -0.004196  
      3.998945  3.830197  6.990605    -0.150436   -0.051534    0.004196  
      0.362392  0.004935  1.265207    -0.150436    0.051534   -0.004196  
      8.360281  7.645589  6.990605    -0.150436    0.051534    0.004196  

 149 f  =    8.507108 THz    53.451734 2PiTHz  283.766561 cm-1    35.182582 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.154898    0.100937    0.118434  
      5.851736  4.410083  7.778322     0.154898   -0.100937    0.118434  
      7.232275  0.584821  2.052923    -0.154898   -0.100937    0.118434  
      1.490399  7.065702  7.778322     0.154898    0.100937    0.118434  
      1.178486  1.789068  2.037196     0.064567   -0.158227   -0.100750  
      7.544188  5.861456  7.762595    -0.064567    0.158227   -0.100750  
      5.539823  2.036194  2.037196     0.064567    0.158227   -0.100750  
      3.182851  5.614330  7.762595    -0.064567   -0.158227   -0.100750  
      3.887500  5.580352  0.479053    -0.044919   -0.087741    0.141407  
      4.835174  2.070172  6.204451     0.044919    0.087741    0.141407  
      8.248836  5.895434  0.479053    -0.044919    0.087741    0.141407  
      0.473837  1.755090  6.204451     0.044919   -0.087741    0.141407  
      2.199211  7.041830  0.443829     0.057379    0.033116   -0.097197  
      6.523463  0.608693  6.169228    -0.057379   -0.033116   -0.097197  
      6.560548  4.433955  0.443829     0.057379   -0.033116   -0.097197  
      2.162126  3.216569  6.169228    -0.057379    0.033116   -0.097197  
      4.959438  4.934854  3.060318     0.031041    0.112596   -0.038643  
      3.763236  2.715669  8.785716    -0.031041   -0.112596   -0.038643  
      0.598101  6.540931  3.060318     0.031041   -0.112596   -0.038643  
      8.124573  1.109593  8.785716    -0.031041    0.112596   -0.038643  
      4.399996  4.877379  5.220957    -0.016873    0.041016   -0.049611  
      4.322678  2.773144 10.946356     0.016873   -0.041016   -0.049611  
      0.038659  6.598406  5.220957    -0.016873   -0.041016   -0.049611  
      8.684015  1.052118 10.946356     0.016873    0.041016   -0.049611  
      2.372443  2.124064  1.739431     0.012898    0.053393   -0.032374  
      6.350230  5.526460  7.464830    -0.012898   -0.053393   -0.032374  
      6.733780  1.701198  1.739431     0.012898   -0.053393   -0.032374  
      1.988894  5.949326  7.464830    -0.012898    0.053393   -0.032374  
      2.811679  6.048306  0.951557    -0.026775    0.037520    0.032498  
      5.910995  1.602218  6.676955     0.026775   -0.037520    0.032498  
      7.173016  5.427480  0.951557    -0.026775   -0.037520    0.032498  
      1.549658  2.223044  6.676955     0.026775    0.037520    0.032498  
      4.707181  4.302981  4.136493    -0.026407    0.065898   -0.056652  
      4.015493  3.347543  9.861892     0.026407   -0.065898   -0.056652  
      0.345844  7.172805  4.136493    -0.026407   -0.065898   -0.056652  
      8.376830  0.477719  9.861892     0.026407    0.065898   -0.056652  
      2.988324  1.397349  1.170667     0.035085    0.056972   -0.028761  
      5.734350  6.253175  6.896065    -0.035085   -0.056972   -0.028761  
      7.349660  2.427913  1.170667     0.035085   -0.056972   -0.028761  
      1.373013  5.222611  6.896065    -0.035085    0.056972   -0.028761  
      2.377273  5.572050  1.853153    -0.027594    0.043528    0.016787  
      6.345400  2.078474  7.578551     0.027594   -0.043528    0.016787  
      6.738610  5.903736  1.853153    -0.027594   -0.043528    0.016787  
      1.984064  1.746788  7.578551     0.027594    0.043528    0.016787  
      4.762692  3.195889  4.114365    -0.021260    0.018531   -0.032813  
      3.959981  4.454636  9.839763     0.021260   -0.018531   -0.032813  
      0.401355  0.629373  4.114365    -0.021260   -0.018531   -0.032813  
      8.321318  7.021150  9.839763     0.021260    0.018531   -0.032813  
      0.716092  4.851590  3.463003    -0.017174    0.067133    0.020123  
      8.006581  2.798934  9.188402     0.017174   -0.067133    0.020123  
      5.077429  6.624195  3.463003    -0.017174   -0.067133    0.020123  
      3.645245  1.026328  9.188402     0.017174    0.067133    0.020123  
      0.741173  3.152472  3.130741     0.029778    0.072662    0.014864  
      7.981501  4.498052  8.856139    -0.029778   -0.072662    0.014864  
      5.102510  0.672790  3.130741     0.029778   -0.072662    0.014864  
      3.620164  6.977734  8.856139    -0.029778    0.072662    0.014864  
      1.385738  3.727029  4.604545    -0.003131    0.058738    0.025270  
      7.336936  3.923495 10.329944     0.003131   -0.058738    0.025270  
      5.747075  0.098233  4.604545    -0.003131   -0.058738    0.025270  
      2.975599  7.552291 10.329944     0.003131    0.058738    0.025270  
      7.950181  4.680417  4.997469    -0.033603   -0.017573    0.020521  
      0.772493  2.970107 10.722868     0.033603    0.017573    0.020521  
      3.588844  6.795369  4.997469    -0.033603    0.017573    0.020521  
      5.133830  0.855155 10.722868     0.033603   -0.017573    0.020521  
      8.132399  3.031491  5.173692     0.000398   -0.017007   -0.033435  
      0.590274  4.619033 10.899090    -0.000398    0.017007   -0.033435  
      3.771062  0.793771  5.173692     0.000398    0.017007   -0.033435  
      4.951611  6.856753 10.899090    -0.000398   -0.017007   -0.033435  
      0.630904  3.881737  3.882366     0.015981    0.216535    0.059632  
      8.091770  3.768787  9.607764    -0.015981   -0.216535    0.059632  
      4.992241  7.594049  3.882366     0.015981   -0.216535    0.059632  
      3.730432  0.056475  9.607764    -0.015981    0.216535    0.059632  
      8.045811  3.792551  4.477018    -0.011405    0.016043   -0.036145  
      0.676863  3.857973 10.202416     0.011405   -0.016043   -0.036145  
      3.684474  0.032711  4.477018    -0.011405   -0.016043   -0.036145  
      5.038200  7.617813 10.202416     0.011405    0.016043   -0.036145  
      4.723729  3.820327  1.265207     0.034487   -0.005077    0.033900  
      3.998945  3.830197  6.990605    -0.034487    0.005077    0.033900  
      0.362392  0.004935  1.265207     0.034487    0.005077    0.033900  
      8.360281  7.645589  6.990605    -0.034487   -0.005077    0.033900  

 150 f  =    8.489800 THz    53.342985 2PiTHz  283.189226 cm-1    35.111002 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.002909    0.103393    0.028488  
      5.851736  4.410083  7.778322     0.002909   -0.103393    0.028488  
      7.232275  0.584821  2.052923     0.002909    0.103393   -0.028488  
      1.490399  7.065702  7.778322    -0.002909   -0.103393   -0.028488  
      1.178486  1.789068  2.037196     0.117257   -0.033479   -0.061197  
      7.544188  5.861456  7.762595    -0.117257    0.033479   -0.061197  
      5.539823  2.036194  2.037196    -0.117257   -0.033479    0.061197  
      3.182851  5.614330  7.762595     0.117257    0.033479    0.061197  
      3.887500  5.580352  0.479053    -0.064563   -0.004004   -0.027897  
      4.835174  2.070172  6.204451     0.064563    0.004004   -0.027897  
      8.248836  5.895434  0.479053     0.064563   -0.004004    0.027897  
      0.473837  1.755090  6.204451    -0.064563    0.004004    0.027897  
      2.199211  7.041830  0.443829    -0.027694    0.035567    0.082867  
      6.523463  0.608693  6.169228     0.027694   -0.035567    0.082867  
      6.560548  4.433955  0.443829     0.027694    0.035567   -0.082867  
      2.162126  3.216569  6.169228    -0.027694   -0.035567   -0.082867  
      4.959438  4.934854  3.060318    -0.149955   -0.097090    0.032405  
      3.763236  2.715669  8.785716     0.149955    0.097090    0.032405  
      0.598101  6.540931  3.060318     0.149955   -0.097090   -0.032405  
      8.124573  1.109593  8.785716    -0.149955    0.097090   -0.032405  
      4.399996  4.877379  5.220957     0.052141   -0.098183    0.069914  
      4.322678  2.773144 10.946356    -0.052141    0.098183    0.069914  
      0.038659  6.598406  5.220957    -0.052141   -0.098183   -0.069914  
      8.684015  1.052118 10.946356     0.052141    0.098183   -0.069914  
      2.372443  2.124064  1.739431     0.078095    0.059447   -0.018266  
      6.350230  5.526460  7.464830    -0.078095   -0.059447   -0.018266  
      6.733780  1.701198  1.739431    -0.078095    0.059447    0.018266  
      1.988894  5.949326  7.464830     0.078095   -0.059447    0.018266  
      2.811679  6.048306  0.951557    -0.042537   -0.014581    0.013749  
      5.910995  1.602218  6.676955     0.042537    0.014581    0.013749  
      7.173016  5.427480  0.951557     0.042537   -0.014581   -0.013749  
      1.549658  2.223044  6.676955    -0.042537    0.014581   -0.013749  
      4.707181  4.302981  4.136493     0.025131   -0.089249    0.049467  
      4.015493  3.347543  9.861892    -0.025131    0.089249    0.049467  
      0.345844  7.172805  4.136493    -0.025131   -0.089249   -0.049467  
      8.376830  0.477719  9.861892     0.025131    0.089249   -0.049467  
      2.988324  1.397349  1.170667     0.039991    0.033855   -0.008272  
      5.734350  6.253175  6.896065    -0.039991   -0.033855   -0.008272  
      7.349660  2.427913  1.170667    -0.039991    0.033855    0.008272  
      1.373013  5.222611  6.896065     0.039991   -0.033855    0.008272  
      2.377273  5.572050  1.853153    -0.012329   -0.018180   -0.004410  
      6.345400  2.078474  7.578551     0.012329    0.018180   -0.004410  
      6.738610  5.903736  1.853153     0.012329   -0.018180    0.004410  
      1.984064  1.746788  7.578551    -0.012329    0.018180    0.004410  
      4.762692  3.195889  4.114365     0.038479   -0.024037    0.028196  
      3.959981  4.454636  9.839763    -0.038479    0.024037    0.028196  
      0.401355  0.629373  4.114365    -0.038479   -0.024037   -0.028196  
      8.321318  7.021150  9.839763     0.038479    0.024037   -0.028196  
      0.716092  4.851590  3.463003    -0.026815    0.073594    0.029277  
      8.006581  2.798934  9.188402     0.026815   -0.073594    0.029277  
      5.077429  6.624195  3.463003     0.026815    0.073594   -0.029277  
      3.645245  1.026328  9.188402    -0.026815   -0.073594   -0.029277  
      0.741173  3.152472  3.130741     0.031807    0.077360    0.017148  
      7.981501  4.498052  8.856139    -0.031807   -0.077360    0.017148  
      5.102510  0.672790  3.130741    -0.031807    0.077360   -0.017148  
      3.620164  6.977734  8.856139     0.031807   -0.077360   -0.017148  
      1.385738  3.727029  4.604545    -0.000984    0.068149    0.023135  
      7.336936  3.923495 10.329944     0.000984   -0.068149    0.023135  
      5.747075  0.098233  4.604545     0.000984    0.068149   -0.023135  
      2.975599  7.552291 10.329944    -0.000984   -0.068149   -0.023135  
      7.950181  4.680417  4.997469    -0.039225   -0.031659    0.040441  
      0.772493  2.970107 10.722868     0.039225    0.031659    0.040441  
      3.588844  6.795369  4.997469     0.039225   -0.031659   -0.040441  
      5.133830  0.855155 10.722868    -0.039225    0.031659   -0.040441  
      8.132399  3.031491  5.173692     0.015210   -0.030782   -0.021230  
      0.590274  4.619033 10.899090    -0.015210    0.030782   -0.021230  
      3.771062  0.793771  5.173692    -0.015210   -0.030782    0.021230  
      4.951611  6.856753 10.899090     0.015210    0.030782    0.021230  
      0.630904  3.881737  3.882366     0.000208    0.232034    0.083253  
      8.091770  3.768787  9.607764    -0.000208   -0.232034    0.083253  
      4.992241  7.594049  3.882366    -0.000208    0.232034   -0.083253  
      3.730432  0.056475  9.607764     0.000208   -0.232034   -0.083253  
      8.045811  3.792551  4.477018    -0.008169   -0.026170    0.025397  
      0.676863  3.857973 10.202416     0.008169    0.026170    0.025397  
      3.684474  0.032711  4.477018     0.008169   -0.026170   -0.025397  
      5.038200  7.617813 10.202416    -0.008169    0.026170   -0.025397  
      4.723729  3.820327  1.265207     0.123551   -0.147248   -0.045052  
      3.998945  3.830197  6.990605    -0.123551    0.147248   -0.045052  
      0.362392  0.004935  1.265207    -0.123551   -0.147248    0.045052  
      8.360281  7.645589  6.990605     0.123551    0.147248    0.045052  

 151 f  =    8.334026 THz    52.364230 2PiTHz  277.993179 cm-1    34.466774 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.110154    0.025799    0.024155  
      5.851736  4.410083  7.778322    -0.110154    0.025799   -0.024155  
      7.232275  0.584821  2.052923     0.110154    0.025799   -0.024155  
      1.490399  7.065702  7.778322     0.110154    0.025799    0.024155  
      1.178486  1.789068  2.037196    -0.027733   -0.066069    0.008092  
      7.544188  5.861456  7.762595    -0.027733   -0.066069   -0.008092  
      5.539823  2.036194  2.037196     0.027733   -0.066069   -0.008092  
      3.182851  5.614330  7.762595     0.027733   -0.066069    0.008092  
      3.887500  5.580352  0.479053     0.099562    0.008543   -0.138110  
      4.835174  2.070172  6.204451     0.099562    0.008543    0.138110  
      8.248836  5.895434  0.479053    -0.099562    0.008543    0.138110  
      0.473837  1.755090  6.204451    -0.099562    0.008543   -0.138110  
      2.199211  7.041830  0.443829     0.029751   -0.068471    0.209811  
      6.523463  0.608693  6.169228     0.029751   -0.068471   -0.209811  
      6.560548  4.433955  0.443829    -0.029751   -0.068471   -0.209811  
      2.162126  3.216569  6.169228    -0.029751   -0.068471    0.209811  
      4.959438  4.934854  3.060318    -0.024241   -0.062481   -0.074457  
      3.763236  2.715669  8.785716    -0.024241   -0.062481    0.074457  
      0.598101  6.540931  3.060318     0.024241   -0.062481    0.074457  
      8.124573  1.109593  8.785716     0.024241   -0.062481   -0.074457  
      4.399996  4.877379  5.220957     0.022571    0.216488   -0.054681  
      4.322678  2.773144 10.946356     0.022571    0.216488    0.054681  
      0.038659  6.598406  5.220957    -0.022571    0.216488    0.054681  
      8.684015  1.052118 10.946356    -0.022571    0.216488   -0.054681  
      2.372443  2.124064  1.739431    -0.034711    0.000667    0.012353  
      6.350230  5.526460  7.464830    -0.034711    0.000667   -0.012353  
      6.733780  1.701198  1.739431     0.034711    0.000667   -0.012353  
      1.988894  5.949326  7.464830     0.034711    0.000667    0.012353  
      2.811679  6.048306  0.951557     0.059854   -0.130998   -0.019273  
      5.910995  1.602218  6.676955     0.059854   -0.130998    0.019273  
      7.173016  5.427480  0.951557    -0.059854   -0.130998    0.019273  
      1.549658  2.223044  6.676955    -0.059854   -0.130998   -0.019273  
      4.707181  4.302981  4.136493     0.006926    0.063408    0.012946  
      4.015493  3.347543  9.861892     0.006926    0.063408   -0.012946  
      0.345844  7.172805  4.136493    -0.006926    0.063408   -0.012946  
      8.376830  0.477719  9.861892    -0.006926    0.063408    0.012946  
      2.988324  1.397349  1.170667    -0.000160    0.007981    0.004206  
      5.734350  6.253175  6.896065    -0.000160    0.007981   -0.004206  
      7.349660  2.427913  1.170667     0.000160    0.007981   -0.004206  
      1.373013  5.222611  6.896065     0.000160    0.007981    0.004206  
      2.377273  5.572050  1.853153     0.025410   -0.096210   -0.033280  
      6.345400  2.078474  7.578551     0.025410   -0.096210    0.033280  
      6.738610  5.903736  1.853153    -0.025410   -0.096210    0.033280  
      1.984064  1.746788  7.578551    -0.025410   -0.096210   -0.033280  
      4.762692  3.195889  4.114365     0.008045    0.017718    0.042389  
      3.959981  4.454636  9.839763     0.008045    0.017718   -0.042389  
      0.401355  0.629373  4.114365    -0.008045    0.017718   -0.042389  
      8.321318  7.021150  9.839763    -0.008045    0.017718    0.042389  
      0.716092  4.851590  3.463003    -0.012246   -0.012824   -0.021129  
      8.006581  2.798934  9.188402    -0.012246   -0.012824    0.021129  
      5.077429  6.624195  3.463003     0.012246   -0.012824    0.021129  
      3.645245  1.026328  9.188402     0.012246   -0.012824   -0.021129  
      0.741173  3.152472  3.130741    -0.022798   -0.021558   -0.032632  
      7.981501  4.498052  8.856139    -0.022798   -0.021558    0.032632  
      5.102510  0.672790  3.130741     0.022798   -0.021558    0.032632  
      3.620164  6.977734  8.856139     0.022798   -0.021558   -0.032632  
      1.385738  3.727029  4.604545     0.006074   -0.019240   -0.049317  
      7.336936  3.923495 10.329944     0.006074   -0.019240    0.049317  
      5.747075  0.098233  4.604545    -0.006074   -0.019240    0.049317  
      2.975599  7.552291 10.329944    -0.006074   -0.019240   -0.049317  
      7.950181  4.680417  4.997469     0.020032   -0.019155    0.005919  
      0.772493  2.970107 10.722868     0.020032   -0.019155   -0.005919  
      3.588844  6.795369  4.997469    -0.020032   -0.019155   -0.005919  
      5.133830  0.855155 10.722868    -0.020032   -0.019155    0.005919  
      8.132399  3.031491  5.173692     0.028887   -0.018872    0.004185  
      0.590274  4.619033 10.899090     0.028887   -0.018872   -0.004185  
      3.771062  0.793771  5.173692    -0.028887   -0.018872   -0.004185  
      4.951611  6.856753 10.899090    -0.028887   -0.018872    0.004185  
      0.630904  3.881737  3.882366    -0.028883   -0.077747   -0.113537  
      8.091770  3.768787  9.607764    -0.028883   -0.077747    0.113537  
      4.992241  7.594049  3.882366     0.028883   -0.077747    0.113537  
      3.730432  0.056475  9.607764     0.028883   -0.077747   -0.113537  
      8.045811  3.792551  4.477018     0.033074   -0.073563    0.016232  
      0.676863  3.857973 10.202416     0.033074   -0.073563   -0.016232  
      3.684474  0.032711  4.477018    -0.033074   -0.073563   -0.016232  
      5.038200  7.617813 10.202416    -0.033074   -0.073563    0.016232  
      4.723729  3.820327  1.265207     0.027411    0.126400    0.038200  
      3.998945  3.830197  6.990605     0.027411    0.126400   -0.038200  
      0.362392  0.004935  1.265207    -0.027411    0.126400   -0.038200  
      8.360281  7.645589  6.990605    -0.027411    0.126400    0.038200  

 152 f  =    8.326584 THz    52.317472 2PiTHz  277.744949 cm-1    34.435997 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.159387   -0.242333   -0.120574  
      5.851736  4.410083  7.778322     0.159387   -0.242333    0.120574  
      7.232275  0.584821  2.052923     0.159387    0.242333   -0.120574  
      1.490399  7.065702  7.778322     0.159387    0.242333    0.120574  
      1.178486  1.789068  2.037196    -0.141932    0.107606    0.092575  
      7.544188  5.861456  7.762595    -0.141932    0.107606   -0.092575  
      5.539823  2.036194  2.037196    -0.141932   -0.107606    0.092575  
      3.182851  5.614330  7.762595    -0.141932   -0.107606   -0.092575  
      3.887500  5.580352  0.479053    -0.028408    0.100083   -0.099221  
      4.835174  2.070172  6.204451    -0.028408    0.100083    0.099221  
      8.248836  5.895434  0.479053    -0.028408   -0.100083   -0.099221  
      0.473837  1.755090  6.204451    -0.028408   -0.100083    0.099221  
      2.199211  7.041830  0.443829    -0.063758    0.051585    0.045595  
      6.523463  0.608693  6.169228    -0.063758    0.051585   -0.045595  
      6.560548  4.433955  0.443829    -0.063758   -0.051585    0.045595  
      2.162126  3.216569  6.169228    -0.063758   -0.051585   -0.045595  
      4.959438  4.934854  3.060318     0.038708   -0.076047   -0.038665  
      3.763236  2.715669  8.785716     0.038708   -0.076047    0.038665  
      0.598101  6.540931  3.060318     0.038708    0.076047   -0.038665  
      8.124573  1.109593  8.785716     0.038708    0.076047    0.038665  
      4.399996  4.877379  5.220957    -0.045391    0.102152   -0.050968  
      4.322678  2.773144 10.946356    -0.045391    0.102152    0.050968  
      0.038659  6.598406  5.220957    -0.045391   -0.102152   -0.050968  
      8.684015  1.052118 10.946356    -0.045391   -0.102152    0.050968  
      2.372443  2.124064  1.739431    -0.073751   -0.132084   -0.007183  
      6.350230  5.526460  7.464830    -0.073751   -0.132084    0.007183  
      6.733780  1.701198  1.739431    -0.073751    0.132084   -0.007183  
      1.988894  5.949326  7.464830    -0.073751    0.132084    0.007183  
      2.811679  6.048306  0.951557    -0.002360    0.046433   -0.012259  
      5.910995  1.602218  6.676955    -0.002360    0.046433    0.012259  
      7.173016  5.427480  0.951557    -0.002360   -0.046433   -0.012259  
      1.549658  2.223044  6.676955    -0.002360   -0.046433    0.012259  
      4.707181  4.302981  4.136493     0.005255    0.010701    0.003807  
      4.015493  3.347543  9.861892     0.005255    0.010701   -0.003807  
      0.345844  7.172805  4.136493     0.005255   -0.010701    0.003807  
      8.376830  0.477719  9.861892     0.005255   -0.010701   -0.003807  
      2.988324  1.397349  1.170667    -0.066566   -0.077741    0.000430  
      5.734350  6.253175  6.896065    -0.066566   -0.077741   -0.000430  
      7.349660  2.427913  1.170667    -0.066566    0.077741    0.000430  
      1.373013  5.222611  6.896065    -0.066566    0.077741   -0.000430  
      2.377273  5.572050  1.853153     0.017523    0.005258    0.001530  
      6.345400  2.078474  7.578551     0.017523    0.005258   -0.001530  
      6.738610  5.903736  1.853153     0.017523   -0.005258    0.001530  
      1.984064  1.746788  7.578551     0.017523   -0.005258   -0.001530  
      4.762692  3.195889  4.114365     0.005434    0.002984    0.026976  
      3.959981  4.454636  9.839763     0.005434    0.002984   -0.026976  
      0.401355  0.629373  4.114365     0.005434   -0.002984    0.026976  
      8.321318  7.021150  9.839763     0.005434   -0.002984   -0.026976  
      0.716092  4.851590  3.463003     0.002617   -0.010451   -0.010025  
      8.006581  2.798934  9.188402     0.002617   -0.010451    0.010025  
      5.077429  6.624195  3.463003     0.002617    0.010451   -0.010025  
      3.645245  1.026328  9.188402     0.002617    0.010451    0.010025  
      0.741173  3.152472  3.130741    -0.014207   -0.013321   -0.007113  
      7.981501  4.498052  8.856139    -0.014207   -0.013321    0.007113  
      5.102510  0.672790  3.130741    -0.014207    0.013321   -0.007113  
      3.620164  6.977734  8.856139    -0.014207    0.013321    0.007113  
      1.385738  3.727029  4.604545    -0.005848   -0.010187   -0.007115  
      7.336936  3.923495 10.329944    -0.005848   -0.010187    0.007115  
      5.747075  0.098233  4.604545    -0.005848    0.010187   -0.007115  
      2.975599  7.552291 10.329944    -0.005848    0.010187    0.007115  
      7.950181  4.680417  4.997469     0.013970    0.011252    0.003332  
      0.772493  2.970107 10.722868     0.013970    0.011252   -0.003332  
      3.588844  6.795369  4.997469     0.013970   -0.011252    0.003332  
      5.133830  0.855155 10.722868     0.013970   -0.011252   -0.003332  
      8.132399  3.031491  5.173692    -0.009922    0.007360   -0.001629  
      0.590274  4.619033 10.899090    -0.009922    0.007360    0.001629  
      3.771062  0.793771  5.173692    -0.009922   -0.007360   -0.001629  
      4.951611  6.856753 10.899090    -0.009922   -0.007360    0.001629  
      0.630904  3.881737  3.882366    -0.020572   -0.021627   -0.029132  
      8.091770  3.768787  9.607764    -0.020572   -0.021627    0.029132  
      4.992241  7.594049  3.882366    -0.020572    0.021627   -0.029132  
      3.730432  0.056475  9.607764    -0.020572    0.021627    0.029132  
      8.045811  3.792551  4.477018    -0.013170    0.038585    0.003334  
      0.676863  3.857973 10.202416    -0.013170    0.038585   -0.003334  
      3.684474  0.032711  4.477018    -0.013170   -0.038585    0.003334  
      5.038200  7.617813 10.202416    -0.013170   -0.038585   -0.003334  
      4.723729  3.820327  1.265207     0.105848    0.067940   -0.012482  
      3.998945  3.830197  6.990605     0.105848    0.067940    0.012482  
      0.362392  0.004935  1.265207     0.105848   -0.067940   -0.012482  
      8.360281  7.645589  6.990605     0.105848   -0.067940    0.012482  

 153 f  =    8.086438 THz    50.808587 2PiTHz  269.734523 cm-1    33.442831 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.131585   -0.156098   -0.063220  
      5.851736  4.410083  7.778322    -0.131585    0.156098   -0.063220  
      7.232275  0.584821  2.052923     0.131585    0.156098   -0.063220  
      1.490399  7.065702  7.778322    -0.131585   -0.156098   -0.063220  
      1.178486  1.789068  2.037196    -0.098115    0.103901    0.095087  
      7.544188  5.861456  7.762595     0.098115   -0.103901    0.095087  
      5.539823  2.036194  2.037196    -0.098115   -0.103901    0.095087  
      3.182851  5.614330  7.762595     0.098115    0.103901    0.095087  
      3.887500  5.580352  0.479053     0.051043    0.082075   -0.008071  
      4.835174  2.070172  6.204451    -0.051043   -0.082075   -0.008071  
      8.248836  5.895434  0.479053     0.051043   -0.082075   -0.008071  
      0.473837  1.755090  6.204451    -0.051043    0.082075   -0.008071  
      2.199211  7.041830  0.443829    -0.051232   -0.018029    0.011944  
      6.523463  0.608693  6.169228     0.051232    0.018029    0.011944  
      6.560548  4.433955  0.443829    -0.051232    0.018029    0.011944  
      2.162126  3.216569  6.169228     0.051232   -0.018029    0.011944  
      4.959438  4.934854  3.060318     0.111702    0.114613   -0.065810  
      3.763236  2.715669  8.785716    -0.111702   -0.114613   -0.065810  
      0.598101  6.540931  3.060318     0.111702   -0.114613   -0.065810  
      8.124573  1.109593  8.785716    -0.111702    0.114613   -0.065810  
      4.399996  4.877379  5.220957     0.016672    0.104443   -0.071406  
      4.322678  2.773144 10.946356    -0.016672   -0.104443   -0.071406  
      0.038659  6.598406  5.220957     0.016672   -0.104443   -0.071406  
      8.684015  1.052118 10.946356    -0.016672    0.104443   -0.071406  
      2.372443  2.124064  1.739431    -0.065755   -0.064787   -0.020881  
      6.350230  5.526460  7.464830     0.065755    0.064787   -0.020881  
      6.733780  1.701198  1.739431    -0.065755    0.064787   -0.020881  
      1.988894  5.949326  7.464830     0.065755   -0.064787   -0.020881  
      2.811679  6.048306  0.951557     0.028384    0.028064    0.006908  
      5.910995  1.602218  6.676955    -0.028384   -0.028064    0.006908  
      7.173016  5.427480  0.951557     0.028384   -0.028064    0.006908  
      1.549658  2.223044  6.676955    -0.028384    0.028064    0.006908  
      4.707181  4.302981  4.136493    -0.023556    0.099533   -0.067186  
      4.015493  3.347543  9.861892     0.023556   -0.099533   -0.067186  
      0.345844  7.172805  4.136493    -0.023556   -0.099533   -0.067186  
      8.376830  0.477719  9.861892     0.023556    0.099533   -0.067186  
      2.988324  1.397349  1.170667    -0.059159   -0.038835   -0.023221  
      5.734350  6.253175  6.896065     0.059159    0.038835   -0.023221  
      7.349660  2.427913  1.170667    -0.059159    0.038835   -0.023221  
      1.373013  5.222611  6.896065     0.059159   -0.038835   -0.023221  
      2.377273  5.572050  1.853153     0.023728    0.005315    0.008186  
      6.345400  2.078474  7.578551    -0.023728   -0.005315    0.008186  
      6.738610  5.903736  1.853153     0.023728   -0.005315    0.008186  
      1.984064  1.746788  7.578551    -0.023728    0.005315    0.008186  
      4.762692  3.195889  4.114365    -0.043905    0.027089   -0.036411  
      3.959981  4.454636  9.839763     0.043905   -0.027089   -0.036411  
      0.401355  0.629373  4.114365    -0.043905   -0.027089   -0.036411  
      8.321318  7.021150  9.839763     0.043905    0.027089   -0.036411  
      0.716092  4.851590  3.463003    -0.041108    0.061583   -0.002204  
      8.006581  2.798934  9.188402     0.041108   -0.061583   -0.002204  
      5.077429  6.624195  3.463003    -0.041108   -0.061583   -0.002204  
      3.645245  1.026328  9.188402     0.041108    0.061583   -0.002204  
      0.741173  3.152472  3.130741     0.009220    0.054947   -0.004773  
      7.981501  4.498052  8.856139    -0.009220   -0.054947   -0.004773  
      5.102510  0.672790  3.130741     0.009220   -0.054947   -0.004773  
      3.620164  6.977734  8.856139    -0.009220    0.054947   -0.004773  
      1.385738  3.727029  4.604545     0.003086    0.067595   -0.017648  
      7.336936  3.923495 10.329944    -0.003086   -0.067595   -0.017648  
      5.747075  0.098233  4.604545     0.003086   -0.067595   -0.017648  
      2.975599  7.552291 10.329944    -0.003086    0.067595   -0.017648  
      7.950181  4.680417  4.997469    -0.018844   -0.036667    0.043641  
      0.772493  2.970107 10.722868     0.018844    0.036667    0.043641  
      3.588844  6.795369  4.997469    -0.018844    0.036667    0.043641  
      5.133830  0.855155 10.722868     0.018844   -0.036667    0.043641  
      8.132399  3.031491  5.173692     0.033700   -0.035955   -0.023505  
      0.590274  4.619033 10.899090    -0.033700    0.035955   -0.023505  
      3.771062  0.793771  5.173692     0.033700    0.035955   -0.023505  
      4.951611  6.856753 10.899090    -0.033700   -0.035955   -0.023505  
      0.630904  3.881737  3.882366    -0.028928    0.194446   -0.017999  
      8.091770  3.768787  9.607764     0.028928   -0.194446   -0.017999  
      4.992241  7.594049  3.882366    -0.028928   -0.194446   -0.017999  
      3.730432  0.056475  9.607764     0.028928    0.194446   -0.017999  
      8.045811  3.792551  4.477018     0.006889   -0.042586    0.022777  
      0.676863  3.857973 10.202416    -0.006889    0.042586    0.022777  
      3.684474  0.032711  4.477018     0.006889    0.042586    0.022777  
      5.038200  7.617813 10.202416    -0.006889   -0.042586    0.022777  
      4.723729  3.820327  1.265207     0.005333    0.091946    0.102187  
      3.998945  3.830197  6.990605    -0.005333   -0.091946    0.102187  
      0.362392  0.004935  1.265207     0.005333   -0.091946    0.102187  
      8.360281  7.645589  6.990605    -0.005333    0.091946    0.102187  

 154 f  =    8.040351 THz    50.519018 2PiTHz  268.197247 cm-1    33.252233 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.051902    0.014440   -0.077857  
      5.851736  4.410083  7.778322     0.051902    0.014440    0.077857  
      7.232275  0.584821  2.052923     0.051902   -0.014440   -0.077857  
      1.490399  7.065702  7.778322     0.051902   -0.014440    0.077857  
      1.178486  1.789068  2.037196     0.033461    0.056059    0.003445  
      7.544188  5.861456  7.762595     0.033461    0.056059   -0.003445  
      5.539823  2.036194  2.037196     0.033461   -0.056059    0.003445  
      3.182851  5.614330  7.762595     0.033461   -0.056059   -0.003445  
      3.887500  5.580352  0.479053     0.033494   -0.019846   -0.054043  
      4.835174  2.070172  6.204451     0.033494   -0.019846    0.054043  
      8.248836  5.895434  0.479053     0.033494    0.019846   -0.054043  
      0.473837  1.755090  6.204451     0.033494    0.019846    0.054043  
      2.199211  7.041830  0.443829     0.005820   -0.069688    0.125424  
      6.523463  0.608693  6.169228     0.005820   -0.069688   -0.125424  
      6.560548  4.433955  0.443829     0.005820    0.069688    0.125424  
      2.162126  3.216569  6.169228     0.005820    0.069688   -0.125424  
      4.959438  4.934854  3.060318     0.117688    0.133587   -0.059166  
      3.763236  2.715669  8.785716     0.117688    0.133587    0.059166  
      0.598101  6.540931  3.060318     0.117688   -0.133587   -0.059166  
      8.124573  1.109593  8.785716     0.117688   -0.133587    0.059166  
      4.399996  4.877379  5.220957    -0.045172    0.122890   -0.080013  
      4.322678  2.773144 10.946356    -0.045172    0.122890    0.080013  
      0.038659  6.598406  5.220957    -0.045172   -0.122890   -0.080013  
      8.684015  1.052118 10.946356    -0.045172   -0.122890    0.080013  
      2.372443  2.124064  1.739431     0.023125    0.004167   -0.032421  
      6.350230  5.526460  7.464830     0.023125    0.004167    0.032421  
      6.733780  1.701198  1.739431     0.023125   -0.004167   -0.032421  
      1.988894  5.949326  7.464830     0.023125   -0.004167    0.032421  
      2.811679  6.048306  0.951557     0.015128   -0.093624    0.011940  
      5.910995  1.602218  6.676955     0.015128   -0.093624   -0.011940  
      7.173016  5.427480  0.951557     0.015128    0.093624    0.011940  
      1.549658  2.223044  6.676955     0.015128    0.093624   -0.011940  
      4.707181  4.302981  4.136493    -0.019231    0.118690   -0.068817  
      4.015493  3.347543  9.861892    -0.019231    0.118690    0.068817  
      0.345844  7.172805  4.136493    -0.019231   -0.118690   -0.068817  
      8.376830  0.477719  9.861892    -0.019231   -0.118690    0.068817  
      2.988324  1.397349  1.170667     0.001899   -0.005121   -0.005992  
      5.734350  6.253175  6.896065     0.001899   -0.005121    0.005992  
      7.349660  2.427913  1.170667     0.001899    0.005121   -0.005992  
      1.373013  5.222611  6.896065     0.001899    0.005121    0.005992  
      2.377273  5.572050  1.853153     0.008827   -0.057364   -0.011407  
      6.345400  2.078474  7.578551     0.008827   -0.057364    0.011407  
      6.738610  5.903736  1.853153     0.008827    0.057364   -0.011407  
      1.984064  1.746788  7.578551     0.008827    0.057364    0.011407  
      4.762692  3.195889  4.114365    -0.028590    0.032973   -0.030793  
      3.959981  4.454636  9.839763    -0.028590    0.032973    0.030793  
      0.401355  0.629373  4.114365    -0.028590   -0.032973   -0.030793  
      8.321318  7.021150  9.839763    -0.028590   -0.032973    0.030793  
      0.716092  4.851590  3.463003    -0.020869    0.074230    0.031661  
      8.006581  2.798934  9.188402    -0.020869    0.074230   -0.031661  
      5.077429  6.624195  3.463003    -0.020869   -0.074230    0.031661  
      3.645245  1.026328  9.188402    -0.020869   -0.074230   -0.031661  
      0.741173  3.152472  3.130741     0.040814    0.077737    0.027553  
      7.981501  4.498052  8.856139     0.040814    0.077737   -0.027553  
      5.102510  0.672790  3.130741     0.040814   -0.077737    0.027553  
      3.620164  6.977734  8.856139     0.040814   -0.077737   -0.027553  
      1.385738  3.727029  4.604545    -0.000660    0.074520    0.040064  
      7.336936  3.923495 10.329944    -0.000660    0.074520   -0.040064  
      5.747075  0.098233  4.604545    -0.000660   -0.074520    0.040064  
      2.975599  7.552291 10.329944    -0.000660   -0.074520   -0.040064  
      7.950181  4.680417  4.997469    -0.043230   -0.024979    0.028781  
      0.772493  2.970107 10.722868    -0.043230   -0.024979   -0.028781  
      3.588844  6.795369  4.997469    -0.043230    0.024979    0.028781  
      5.133830  0.855155 10.722868    -0.043230    0.024979   -0.028781  
      8.132399  3.031491  5.173692     0.008511   -0.023234   -0.025025  
      0.590274  4.619033 10.899090     0.008511   -0.023234    0.025025  
      3.771062  0.793771  5.173692     0.008511    0.023234   -0.025025  
      4.951611  6.856753 10.899090     0.008511    0.023234    0.025025  
      0.630904  3.881737  3.882366     0.026619    0.242908    0.111165  
      8.091770  3.768787  9.607764     0.026619    0.242908   -0.111165  
      4.992241  7.594049  3.882366     0.026619   -0.242908    0.111165  
      3.730432  0.056475  9.607764     0.026619   -0.242908   -0.111165  
      8.045811  3.792551  4.477018    -0.007287   -0.008162   -0.001364  
      0.676863  3.857973 10.202416    -0.007287   -0.008162    0.001364  
      3.684474  0.032711  4.477018    -0.007287    0.008162   -0.001364  
      5.038200  7.617813 10.202416    -0.007287    0.008162    0.001364  
      4.723729  3.820327  1.265207    -0.129415   -0.016454   -0.016352  
      3.998945  3.830197  6.990605    -0.129415   -0.016454    0.016352  
      0.362392  0.004935  1.265207    -0.129415    0.016454   -0.016352  
      8.360281  7.645589  6.990605    -0.129415    0.016454    0.016352  

 155 f  =    7.922290 THz    49.777217 2PiTHz  264.259146 cm-1    32.763970 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.016125   -0.068099    0.009019  
      5.851736  4.410083  7.778322     0.016125    0.068099    0.009019  
      7.232275  0.584821  2.052923     0.016125   -0.068099   -0.009019  
      1.490399  7.065702  7.778322    -0.016125    0.068099   -0.009019  
      1.178486  1.789068  2.037196    -0.066001   -0.000209    0.012411  
      7.544188  5.861456  7.762595     0.066001    0.000209    0.012411  
      5.539823  2.036194  2.037196     0.066001   -0.000209   -0.012411  
      3.182851  5.614330  7.762595    -0.066001    0.000209   -0.012411  
      3.887500  5.580352  0.479053     0.136131   -0.004511   -0.140737  
      4.835174  2.070172  6.204451    -0.136131    0.004511   -0.140737  
      8.248836  5.895434  0.479053    -0.136131   -0.004511    0.140737  
      0.473837  1.755090  6.204451     0.136131    0.004511    0.140737  
      2.199211  7.041830  0.443829     0.097866   -0.046610    0.086368  
      6.523463  0.608693  6.169228    -0.097866    0.046610    0.086368  
      6.560548  4.433955  0.443829    -0.097866   -0.046610   -0.086368  
      2.162126  3.216569  6.169228     0.097866    0.046610   -0.086368  
      4.959438  4.934854  3.060318     0.064604   -0.136430    0.071839  
      3.763236  2.715669  8.785716    -0.064604    0.136430    0.071839  
      0.598101  6.540931  3.060318    -0.064604   -0.136430   -0.071839  
      8.124573  1.109593  8.785716     0.064604    0.136430   -0.071839  
      4.399996  4.877379  5.220957    -0.110697   -0.014300    0.026469  
      4.322678  2.773144 10.946356     0.110697    0.014300    0.026469  
      0.038659  6.598406  5.220957     0.110697   -0.014300   -0.026469  
      8.684015  1.052118 10.946356    -0.110697    0.014300   -0.026469  
      2.372443  2.124064  1.739431    -0.044587   -0.038236    0.001668  
      6.350230  5.526460  7.464830     0.044587    0.038236    0.001668  
      6.733780  1.701198  1.739431     0.044587   -0.038236   -0.001668  
      1.988894  5.949326  7.464830    -0.044587    0.038236   -0.001668  
      2.811679  6.048306  0.951557     0.098418   -0.089494   -0.058258  
      5.910995  1.602218  6.676955    -0.098418    0.089494   -0.058258  
      7.173016  5.427480  0.951557    -0.098418   -0.089494    0.058258  
      1.549658  2.223044  6.676955     0.098418    0.089494    0.058258  
      4.707181  4.302981  4.136493     0.034497   -0.063199    0.083836  
      4.015493  3.347543  9.861892    -0.034497    0.063199    0.083836  
      0.345844  7.172805  4.136493    -0.034497   -0.063199   -0.083836  
      8.376830  0.477719  9.861892     0.034497    0.063199   -0.083836  
      2.988324  1.397349  1.170667    -0.019891   -0.014896   -0.002548  
      5.734350  6.253175  6.896065     0.019891    0.014896   -0.002548  
      7.349660  2.427913  1.170667     0.019891   -0.014896    0.002548  
      1.373013  5.222611  6.896065    -0.019891    0.014896    0.002548  
      2.377273  5.572050  1.853153     0.032816   -0.065375   -0.035950  
      6.345400  2.078474  7.578551    -0.032816    0.065375   -0.035950  
      6.738610  5.903736  1.853153    -0.032816   -0.065375    0.035950  
      1.984064  1.746788  7.578551     0.032816    0.065375    0.035950  
      4.762692  3.195889  4.114365     0.037409   -0.017062    0.049762  
      3.959981  4.454636  9.839763    -0.037409    0.017062    0.049762  
      0.401355  0.629373  4.114365    -0.037409   -0.017062   -0.049762  
      8.321318  7.021150  9.839763     0.037409    0.017062   -0.049762  
      0.716092  4.851590  3.463003    -0.013009    0.045176    0.007191  
      8.006581  2.798934  9.188402     0.013009   -0.045176    0.007191  
      5.077429  6.624195  3.463003     0.013009    0.045176   -0.007191  
      3.645245  1.026328  9.188402    -0.013009   -0.045176   -0.007191  
      0.741173  3.152472  3.130741     0.015185    0.045335    0.010825  
      7.981501  4.498052  8.856139    -0.015185   -0.045335    0.010825  
      5.102510  0.672790  3.130741    -0.015185    0.045335   -0.010825  
      3.620164  6.977734  8.856139     0.015185   -0.045335   -0.010825  
      1.385738  3.727029  4.604545    -0.011832    0.042101    0.019359  
      7.336936  3.923495 10.329944     0.011832   -0.042101    0.019359  
      5.747075  0.098233  4.604545     0.011832    0.042101   -0.019359  
      2.975599  7.552291 10.329944    -0.011832   -0.042101   -0.019359  
      7.950181  4.680417  4.997469    -0.037119    0.003028   -0.011080  
      0.772493  2.970107 10.722868     0.037119   -0.003028   -0.011080  
      3.588844  6.795369  4.997469     0.037119    0.003028    0.011080  
      5.133830  0.855155 10.722868    -0.037119   -0.003028    0.011080  
      8.132399  3.031491  5.173692    -0.013937    0.008470   -0.024054  
      0.590274  4.619033 10.899090     0.013937   -0.008470   -0.024054  
      3.771062  0.793771  5.173692     0.013937    0.008470    0.024054  
      4.951611  6.856753 10.899090    -0.013937   -0.008470    0.024054  
      0.630904  3.881737  3.882366    -0.009388    0.150851    0.030277  
      8.091770  3.768787  9.607764     0.009388   -0.150851    0.030277  
      4.992241  7.594049  3.882366     0.009388    0.150851   -0.030277  
      3.730432  0.056475  9.607764    -0.009388   -0.150851   -0.030277  
      8.045811  3.792551  4.477018    -0.051207    0.043945   -0.077332  
      0.676863  3.857973 10.202416     0.051207   -0.043945   -0.077332  
      3.684474  0.032711  4.477018     0.051207    0.043945    0.077332  
      5.038200  7.617813 10.202416    -0.051207   -0.043945    0.077332  
      4.723729  3.820327  1.265207    -0.109863    0.182439   -0.068502  
      3.998945  3.830197  6.990605     0.109863   -0.182439   -0.068502  
      0.362392  0.004935  1.265207     0.109863    0.182439    0.068502  
      8.360281  7.645589  6.990605    -0.109863   -0.182439    0.068502  

 156 f  =    7.706514 THz    48.421458 2PiTHz  257.061640 cm-1    31.871593 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.019789    0.016597    0.085566  
      5.851736  4.410083  7.778322    -0.019789    0.016597   -0.085566  
      7.232275  0.584821  2.052923    -0.019789   -0.016597    0.085566  
      1.490399  7.065702  7.778322    -0.019789   -0.016597   -0.085566  
      1.178486  1.789068  2.037196    -0.039084   -0.015874    0.114513  
      7.544188  5.861456  7.762595    -0.039084   -0.015874   -0.114513  
      5.539823  2.036194  2.037196    -0.039084    0.015874    0.114513  
      3.182851  5.614330  7.762595    -0.039084    0.015874   -0.114513  
      3.887500  5.580352  0.479053    -0.057516   -0.046527    0.097092  
      4.835174  2.070172  6.204451    -0.057516   -0.046527   -0.097092  
      8.248836  5.895434  0.479053    -0.057516    0.046527    0.097092  
      0.473837  1.755090  6.204451    -0.057516    0.046527   -0.097092  
      2.199211  7.041830  0.443829     0.009555   -0.023813    0.102044  
      6.523463  0.608693  6.169228     0.009555   -0.023813   -0.102044  
      6.560548  4.433955  0.443829     0.009555    0.023813    0.102044  
      2.162126  3.216569  6.169228     0.009555    0.023813   -0.102044  
      4.959438  4.934854  3.060318     0.060792    0.030691    0.024692  
      3.763236  2.715669  8.785716     0.060792    0.030691   -0.024692  
      0.598101  6.540931  3.060318     0.060792   -0.030691    0.024692  
      8.124573  1.109593  8.785716     0.060792   -0.030691   -0.024692  
      4.399996  4.877379  5.220957    -0.051484    0.003261    0.016906  
      4.322678  2.773144 10.946356    -0.051484    0.003261   -0.016906  
      0.038659  6.598406  5.220957    -0.051484   -0.003261    0.016906  
      8.684015  1.052118 10.946356    -0.051484   -0.003261   -0.016906  
      2.372443  2.124064  1.739431    -0.080518    0.069106   -0.017334  
      6.350230  5.526460  7.464830    -0.080518    0.069106    0.017334  
      6.733780  1.701198  1.739431    -0.080518   -0.069106   -0.017334  
      1.988894  5.949326  7.464830    -0.080518   -0.069106    0.017334  
      2.811679  6.048306  0.951557    -0.062359   -0.070069    0.077955  
      5.910995  1.602218  6.676955    -0.062359   -0.070069   -0.077955  
      7.173016  5.427480  0.951557    -0.062359    0.070069    0.077955  
      1.549658  2.223044  6.676955    -0.062359    0.070069   -0.077955  
      4.707181  4.302981  4.136493     0.000008    0.025791    0.011814  
      4.015493  3.347543  9.861892     0.000008    0.025791   -0.011814  
      0.345844  7.172805  4.136493     0.000008   -0.025791    0.011814  
      8.376830  0.477719  9.861892     0.000008   -0.025791   -0.011814  
      2.988324  1.397349  1.170667    -0.044181    0.044550   -0.060592  
      5.734350  6.253175  6.896065    -0.044181    0.044550    0.060592  
      7.349660  2.427913  1.170667    -0.044181   -0.044550   -0.060592  
      1.373013  5.222611  6.896065    -0.044181   -0.044550    0.060592  
      2.377273  5.572050  1.853153    -0.034873   -0.033684    0.005999  
      6.345400  2.078474  7.578551    -0.034873   -0.033684   -0.005999  
      6.738610  5.903736  1.853153    -0.034873    0.033684    0.005999  
      1.984064  1.746788  7.578551    -0.034873    0.033684   -0.005999  
      4.762692  3.195889  4.114365    -0.001307    0.007897   -0.000926  
      3.959981  4.454636  9.839763    -0.001307    0.007897    0.000926  
      0.401355  0.629373  4.114365    -0.001307   -0.007897   -0.000926  
      8.321318  7.021150  9.839763    -0.001307   -0.007897    0.000926  
      0.716092  4.851590  3.463003     0.005816   -0.011374    0.001698  
      8.006581  2.798934  9.188402     0.005816   -0.011374   -0.001698  
      5.077429  6.624195  3.463003     0.005816    0.011374    0.001698  
      3.645245  1.026328  9.188402     0.005816    0.011374   -0.001698  
      0.741173  3.152472  3.130741     0.006657   -0.016073    0.006579  
      7.981501  4.498052  8.856139     0.006657   -0.016073   -0.006579  
      5.102510  0.672790  3.130741     0.006657    0.016073    0.006579  
      3.620164  6.977734  8.856139     0.006657    0.016073   -0.006579  
      1.385738  3.727029  4.604545     0.009954   -0.007699    0.001489  
      7.336936  3.923495 10.329944     0.009954   -0.007699   -0.001489  
      5.747075  0.098233  4.604545     0.009954    0.007699    0.001489  
      2.975599  7.552291 10.329944     0.009954    0.007699   -0.001489  
      7.950181  4.680417  4.997469     0.009376   -0.016861    0.007664  
      0.772493  2.970107 10.722868     0.009376   -0.016861   -0.007664  
      3.588844  6.795369  4.997469     0.009376    0.016861    0.007664  
      5.133830  0.855155 10.722868     0.009376    0.016861   -0.007664  
      8.132399  3.031491  5.173692     0.007582   -0.019603   -0.005803  
      0.590274  4.619033 10.899090     0.007582   -0.019603    0.005803  
      3.771062  0.793771  5.173692     0.007582    0.019603   -0.005803  
      4.951611  6.856753 10.899090     0.007582    0.019603    0.005803  
      0.630904  3.881737  3.882366     0.029083   -0.041978    0.007704  
      8.091770  3.768787  9.607764     0.029083   -0.041978   -0.007704  
      4.992241  7.594049  3.882366     0.029083    0.041978    0.007704  
      3.730432  0.056475  9.607764     0.029083    0.041978   -0.007704  
      8.045811  3.792551  4.477018     0.028220   -0.049350    0.004799  
      0.676863  3.857973 10.202416     0.028220   -0.049350   -0.004799  
      3.684474  0.032711  4.477018     0.028220    0.049350    0.004799  
      5.038200  7.617813 10.202416     0.028220    0.049350   -0.004799  
      4.723729  3.820327  1.265207     0.112685    0.088230   -0.357311  
      3.998945  3.830197  6.990605     0.112685    0.088230    0.357311  
      0.362392  0.004935  1.265207     0.112685   -0.088230   -0.357311  
      8.360281  7.645589  6.990605     0.112685   -0.088230    0.357311  

 157 f  =    7.681011 THz    48.261218 2PiTHz  256.210955 cm-1    31.766121 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.021053    0.125140   -0.023311  
      5.851736  4.410083  7.778322     0.021053   -0.125140   -0.023311  
      7.232275  0.584821  2.052923     0.021053    0.125140    0.023311  
      1.490399  7.065702  7.778322    -0.021053   -0.125140    0.023311  
      1.178486  1.789068  2.037196     0.023903    0.080958   -0.034181  
      7.544188  5.861456  7.762595    -0.023903   -0.080958   -0.034181  
      5.539823  2.036194  2.037196    -0.023903    0.080958    0.034181  
      3.182851  5.614330  7.762595     0.023903   -0.080958    0.034181  
      3.887500  5.580352  0.479053     0.044849   -0.093949    0.000013  
      4.835174  2.070172  6.204451    -0.044849    0.093949    0.000013  
      8.248836  5.895434  0.479053    -0.044849   -0.093949   -0.000013  
      0.473837  1.755090  6.204451     0.044849    0.093949   -0.000013  
      2.199211  7.041830  0.443829     0.012726   -0.142486    0.170824  
      6.523463  0.608693  6.169228    -0.012726    0.142486    0.170824  
      6.560548  4.433955  0.443829    -0.012726   -0.142486   -0.170824  
      2.162126  3.216569  6.169228     0.012726    0.142486   -0.170824  
      4.959438  4.934854  3.060318    -0.028734   -0.007549   -0.066100  
      3.763236  2.715669  8.785716     0.028734    0.007549   -0.066100  
      0.598101  6.540931  3.060318     0.028734   -0.007549    0.066100  
      8.124573  1.109593  8.785716    -0.028734    0.007549    0.066100  
      4.399996  4.877379  5.220957     0.022721   -0.054375   -0.062139  
      4.322678  2.773144 10.946356    -0.022721    0.054375   -0.062139  
      0.038659  6.598406  5.220957    -0.022721   -0.054375    0.062139  
      8.684015  1.052118 10.946356     0.022721    0.054375    0.062139  
      2.372443  2.124064  1.739431     0.050133    0.048624    0.081941  
      6.350230  5.526460  7.464830    -0.050133   -0.048624    0.081941  
      6.733780  1.701198  1.739431    -0.050133    0.048624   -0.081941  
      1.988894  5.949326  7.464830     0.050133   -0.048624   -0.081941  
      2.811679  6.048306  0.951557     0.031735   -0.140450    0.066306  
      5.910995  1.602218  6.676955    -0.031735    0.140450    0.066306  
      7.173016  5.427480  0.951557    -0.031735   -0.140450   -0.066306  
      1.549658  2.223044  6.676955     0.031735    0.140450   -0.066306  
      4.707181  4.302981  4.136493    -0.042207   -0.032881   -0.063409  
      4.015493  3.347543  9.861892     0.042207    0.032881   -0.063409  
      0.345844  7.172805  4.136493     0.042207   -0.032881    0.063409  
      8.376830  0.477719  9.861892    -0.042207    0.032881    0.063409  
      2.988324  1.397349  1.170667     0.039903   -0.006457    0.075696  
      5.734350  6.253175  6.896065    -0.039903    0.006457    0.075696  
      7.349660  2.427913  1.170667    -0.039903   -0.006457   -0.075696  
      1.373013  5.222611  6.896065     0.039903    0.006457   -0.075696  
      2.377273  5.572050  1.853153     0.020354   -0.063585    0.011545  
      6.345400  2.078474  7.578551    -0.020354    0.063585    0.011545  
      6.738610  5.903736  1.853153    -0.020354   -0.063585   -0.011545  
      1.984064  1.746788  7.578551     0.020354    0.063585   -0.011545  
      4.762692  3.195889  4.114365    -0.027630   -0.009647   -0.033303  
      3.959981  4.454636  9.839763     0.027630    0.009647   -0.033303  
      0.401355  0.629373  4.114365     0.027630   -0.009647    0.033303  
      8.321318  7.021150  9.839763    -0.027630    0.009647    0.033303  
      0.716092  4.851590  3.463003     0.055695   -0.038468    0.041278  
      8.006581  2.798934  9.188402    -0.055695    0.038468    0.041278  
      5.077429  6.624195  3.463003    -0.055695   -0.038468   -0.041278  
      3.645245  1.026328  9.188402     0.055695    0.038468   -0.041278  
      0.741173  3.152472  3.130741     0.031976   -0.024862    0.039711  
      7.981501  4.498052  8.856139    -0.031976    0.024862    0.039711  
      5.102510  0.672790  3.130741    -0.031976   -0.024862   -0.039711  
      3.620164  6.977734  8.856139     0.031976    0.024862   -0.039711  
      1.385738  3.727029  4.604545     0.008023   -0.042169    0.072530  
      7.336936  3.923495 10.329944    -0.008023    0.042169    0.072530  
      5.747075  0.098233  4.604545    -0.008023   -0.042169   -0.072530  
      2.975599  7.552291 10.329944     0.008023    0.042169   -0.072530  
      7.950181  4.680417  4.997469     0.006968    0.007414   -0.010967  
      0.772493  2.970107 10.722868    -0.006968   -0.007414   -0.010967  
      3.588844  6.795369  4.997469    -0.006968    0.007414    0.010967  
      5.133830  0.855155 10.722868     0.006968   -0.007414    0.010967  
      8.132399  3.031491  5.173692    -0.034466    0.005533    0.005047  
      0.590274  4.619033 10.899090     0.034466   -0.005533    0.005047  
      3.771062  0.793771  5.173692     0.034466    0.005533   -0.005047  
      4.951611  6.856753 10.899090    -0.034466   -0.005533   -0.005047  
      0.630904  3.881737  3.882366     0.114509   -0.112965    0.166444  
      8.091770  3.768787  9.607764    -0.114509    0.112965    0.166444  
      4.992241  7.594049  3.882366    -0.114509   -0.112965   -0.166444  
      3.730432  0.056475  9.607764     0.114509    0.112965   -0.166444  
      8.045811  3.792551  4.477018     0.025085    0.007642   -0.007827  
      0.676863  3.857973 10.202416    -0.025085   -0.007642   -0.007827  
      3.684474  0.032711  4.477018    -0.025085    0.007642    0.007827  
      5.038200  7.617813 10.202416     0.025085   -0.007642    0.007827  
      4.723729  3.820327  1.265207     0.040743    0.079955    0.118373  
      3.998945  3.830197  6.990605    -0.040743   -0.079955    0.118373  
      0.362392  0.004935  1.265207    -0.040743    0.079955   -0.118373  
      8.360281  7.645589  6.990605     0.040743   -0.079955   -0.118373  

 158 f  =    7.644087 THz    48.029212 2PiTHz  254.979274 cm-1    31.613412 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.007859    0.120541    0.020026  
      5.851736  4.410083  7.778322     0.007859    0.120541   -0.020026  
      7.232275  0.584821  2.052923    -0.007859    0.120541   -0.020026  
      1.490399  7.065702  7.778322    -0.007859    0.120541    0.020026  
      1.178486  1.789068  2.037196     0.116204   -0.020191    0.052878  
      7.544188  5.861456  7.762595     0.116204   -0.020191   -0.052878  
      5.539823  2.036194  2.037196    -0.116204   -0.020191   -0.052878  
      3.182851  5.614330  7.762595    -0.116204   -0.020191    0.052878  
      3.887500  5.580352  0.479053    -0.035732   -0.051248    0.094409  
      4.835174  2.070172  6.204451    -0.035732   -0.051248   -0.094409  
      8.248836  5.895434  0.479053     0.035732   -0.051248   -0.094409  
      0.473837  1.755090  6.204451     0.035732   -0.051248    0.094409  
      2.199211  7.041830  0.443829     0.022101    0.010012    0.073304  
      6.523463  0.608693  6.169228     0.022101    0.010012   -0.073304  
      6.560548  4.433955  0.443829    -0.022101    0.010012   -0.073304  
      2.162126  3.216569  6.169228    -0.022101    0.010012    0.073304  
      4.959438  4.934854  3.060318    -0.045938    0.180031   -0.021808  
      3.763236  2.715669  8.785716    -0.045938    0.180031    0.021808  
      0.598101  6.540931  3.060318     0.045938    0.180031    0.021808  
      8.124573  1.109593  8.785716     0.045938    0.180031   -0.021808  
      4.399996  4.877379  5.220957     0.008923   -0.070044   -0.007504  
      4.322678  2.773144 10.946356     0.008923   -0.070044    0.007504  
      0.038659  6.598406  5.220957    -0.008923   -0.070044    0.007504  
      8.684015  1.052118 10.946356    -0.008923   -0.070044   -0.007504  
      2.372443  2.124064  1.739431     0.043249    0.101260   -0.046793  
      6.350230  5.526460  7.464830     0.043249    0.101260    0.046793  
      6.733780  1.701198  1.739431    -0.043249    0.101260    0.046793  
      1.988894  5.949326  7.464830    -0.043249    0.101260   -0.046793  
      2.811679  6.048306  0.951557    -0.055054   -0.050247    0.034516  
      5.910995  1.602218  6.676955    -0.055054   -0.050247   -0.034516  
      7.173016  5.427480  0.951557     0.055054   -0.050247   -0.034516  
      1.549658  2.223044  6.676955     0.055054   -0.050247    0.034516  
      4.707181  4.302981  4.136493    -0.009887    0.050369   -0.065607  
      4.015493  3.347543  9.861892    -0.009887    0.050369    0.065607  
      0.345844  7.172805  4.136493     0.009887    0.050369    0.065607  
      8.376830  0.477719  9.861892     0.009887    0.050369   -0.065607  
      2.988324  1.397349  1.170667     0.007234    0.055453   -0.052528  
      5.734350  6.253175  6.896065     0.007234    0.055453    0.052528  
      7.349660  2.427913  1.170667    -0.007234    0.055453    0.052528  
      1.373013  5.222611  6.896065    -0.007234    0.055453   -0.052528  
      2.377273  5.572050  1.853153    -0.039143   -0.033407   -0.011503  
      6.345400  2.078474  7.578551    -0.039143   -0.033407    0.011503  
      6.738610  5.903736  1.853153     0.039143   -0.033407    0.011503  
      1.984064  1.746788  7.578551     0.039143   -0.033407   -0.011503  
      4.762692  3.195889  4.114365     0.000602    0.015318   -0.055059  
      3.959981  4.454636  9.839763     0.000602    0.015318    0.055059  
      0.401355  0.629373  4.114365    -0.000602    0.015318    0.055059  
      8.321318  7.021150  9.839763    -0.000602    0.015318   -0.055059  
      0.716092  4.851590  3.463003     0.003374   -0.049100   -0.053073  
      8.006581  2.798934  9.188402     0.003374   -0.049100    0.053073  
      5.077429  6.624195  3.463003    -0.003374   -0.049100    0.053073  
      3.645245  1.026328  9.188402    -0.003374   -0.049100   -0.053073  
      0.741173  3.152472  3.130741    -0.051925   -0.060899   -0.033709  
      7.981501  4.498052  8.856139    -0.051925   -0.060899    0.033709  
      5.102510  0.672790  3.130741     0.051925   -0.060899    0.033709  
      3.620164  6.977734  8.856139     0.051925   -0.060899   -0.033709  
      1.385738  3.727029  4.604545    -0.005228   -0.039975   -0.062047  
      7.336936  3.923495 10.329944    -0.005228   -0.039975    0.062047  
      5.747075  0.098233  4.604545     0.005228   -0.039975    0.062047  
      2.975599  7.552291 10.329944     0.005228   -0.039975   -0.062047  
      7.950181  4.680417  4.997469     0.053905    0.040772   -0.008855  
      0.772493  2.970107 10.722868     0.053905    0.040772    0.008855  
      3.588844  6.795369  4.997469    -0.053905    0.040772    0.008855  
      5.133830  0.855155 10.722868    -0.053905    0.040772   -0.008855  
      8.132399  3.031491  5.173692    -0.004509    0.036885    0.019802  
      0.590274  4.619033 10.899090    -0.004509    0.036885   -0.019802  
      3.771062  0.793771  5.173692     0.004509    0.036885   -0.019802  
      4.951611  6.856753 10.899090     0.004509    0.036885    0.019802  
      0.630904  3.881737  3.882366    -0.077275   -0.142014   -0.165904  
      8.091770  3.768787  9.607764    -0.077275   -0.142014    0.165904  
      4.992241  7.594049  3.882366     0.077275   -0.142014    0.165904  
      3.730432  0.056475  9.607764     0.077275   -0.142014   -0.165904  
      8.045811  3.792551  4.477018    -0.010723    0.092055    0.021124  
      0.676863  3.857973 10.202416    -0.010723    0.092055   -0.021124  
      3.684474  0.032711  4.477018     0.010723    0.092055   -0.021124  
      5.038200  7.617813 10.202416     0.010723    0.092055    0.021124  
      4.723729  3.820327  1.265207     0.121382   -0.127435   -0.034670  
      3.998945  3.830197  6.990605     0.121382   -0.127435    0.034670  
      0.362392  0.004935  1.265207    -0.121382   -0.127435    0.034670  
      8.360281  7.645589  6.990605    -0.121382   -0.127435   -0.034670  

 159 f  =    7.570394 THz    47.566191 2PiTHz  252.521167 cm-1    31.308646 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.028131    0.010127   -0.010265  
      5.851736  4.410083  7.778322    -0.028131    0.010127    0.010265  
      7.232275  0.584821  2.052923     0.028131    0.010127    0.010265  
      1.490399  7.065702  7.778322     0.028131    0.010127   -0.010265  
      1.178486  1.789068  2.037196    -0.017556   -0.011174   -0.085086  
      7.544188  5.861456  7.762595    -0.017556   -0.011174    0.085086  
      5.539823  2.036194  2.037196     0.017556   -0.011174    0.085086  
      3.182851  5.614330  7.762595     0.017556   -0.011174   -0.085086  
      3.887500  5.580352  0.479053    -0.083275    0.017410   -0.066452  
      4.835174  2.070172  6.204451    -0.083275    0.017410    0.066452  
      8.248836  5.895434  0.479053     0.083275    0.017410    0.066452  
      0.473837  1.755090  6.204451     0.083275    0.017410   -0.066452  
      2.199211  7.041830  0.443829    -0.036134    0.079771   -0.042921  
      6.523463  0.608693  6.169228    -0.036134    0.079771    0.042921  
      6.560548  4.433955  0.443829     0.036134    0.079771    0.042921  
      2.162126  3.216569  6.169228     0.036134    0.079771   -0.042921  
      4.959438  4.934854  3.060318     0.150476   -0.007892   -0.023858  
      3.763236  2.715669  8.785716     0.150476   -0.007892    0.023858  
      0.598101  6.540931  3.060318    -0.150476   -0.007892    0.023858  
      8.124573  1.109593  8.785716    -0.150476   -0.007892   -0.023858  
      4.399996  4.877379  5.220957    -0.096989    0.247315   -0.040294  
      4.322678  2.773144 10.946356    -0.096989    0.247315    0.040294  
      0.038659  6.598406  5.220957     0.096989    0.247315    0.040294  
      8.684015  1.052118 10.946356     0.096989    0.247315   -0.040294  
      2.372443  2.124064  1.739431     0.009318   -0.017173    0.020717  
      6.350230  5.526460  7.464830     0.009318   -0.017173   -0.020717  
      6.733780  1.701198  1.739431    -0.009318   -0.017173   -0.020717  
      1.988894  5.949326  7.464830    -0.009318   -0.017173    0.020717  
      2.811679  6.048306  0.951557    -0.017632    0.075713   -0.016846  
      5.910995  1.602218  6.676955    -0.017632    0.075713    0.016846  
      7.173016  5.427480  0.951557     0.017632    0.075713    0.016846  
      1.549658  2.223044  6.676955     0.017632    0.075713   -0.016846  
      4.707181  4.302981  4.136493    -0.009597    0.124494    0.030448  
      4.015493  3.347543  9.861892    -0.009597    0.124494   -0.030448  
      0.345844  7.172805  4.136493     0.009597    0.124494   -0.030448  
      8.376830  0.477719  9.861892     0.009597    0.124494    0.030448  
      2.988324  1.397349  1.170667     0.017901   -0.014893    0.035198  
      5.734350  6.253175  6.896065     0.017901   -0.014893   -0.035198  
      7.349660  2.427913  1.170667    -0.017901   -0.014893   -0.035198  
      1.373013  5.222611  6.896065    -0.017901   -0.014893    0.035198  
      2.377273  5.572050  1.853153     0.006330    0.042649    0.012521  
      6.345400  2.078474  7.578551     0.006330    0.042649   -0.012521  
      6.738610  5.903736  1.853153    -0.006330    0.042649   -0.012521  
      1.984064  1.746788  7.578551    -0.006330    0.042649    0.012521  
      4.762692  3.195889  4.114365    -0.016200    0.034167    0.038194  
      3.959981  4.454636  9.839763    -0.016200    0.034167   -0.038194  
      0.401355  0.629373  4.114365     0.016200    0.034167   -0.038194  
      8.321318  7.021150  9.839763     0.016200    0.034167    0.038194  
      0.716092  4.851590  3.463003     0.030298   -0.038770    0.017724  
      8.006581  2.798934  9.188402     0.030298   -0.038770   -0.017724  
      5.077429  6.624195  3.463003    -0.030298   -0.038770   -0.017724  
      3.645245  1.026328  9.188402    -0.030298   -0.038770    0.017724  
      0.741173  3.152472  3.130741     0.001988   -0.030322    0.015010  
      7.981501  4.498052  8.856139     0.001988   -0.030322   -0.015010  
      5.102510  0.672790  3.130741    -0.001988   -0.030322   -0.015010  
      3.620164  6.977734  8.856139    -0.001988   -0.030322    0.015010  
      1.385738  3.727029  4.604545    -0.005784   -0.043871    0.034697  
      7.336936  3.923495 10.329944    -0.005784   -0.043871   -0.034697  
      5.747075  0.098233  4.604545     0.005784   -0.043871   -0.034697  
      2.975599  7.552291 10.329944     0.005784   -0.043871    0.034697  
      7.950181  4.680417  4.997469    -0.003061    0.016514   -0.025438  
      0.772493  2.970107 10.722868    -0.003061    0.016514    0.025438  
      3.588844  6.795369  4.997469     0.003061    0.016514    0.025438  
      5.133830  0.855155 10.722868     0.003061    0.016514   -0.025438  
      8.132399  3.031491  5.173692    -0.038981    0.016228    0.004617  
      0.590274  4.619033 10.899090    -0.038981    0.016228   -0.004617  
      3.771062  0.793771  5.173692     0.038981    0.016228   -0.004617  
      4.951611  6.856753 10.899090     0.038981    0.016228    0.004617  
      0.630904  3.881737  3.882366     0.028302   -0.119930    0.069245  
      8.091770  3.768787  9.607764     0.028302   -0.119930   -0.069245  
      4.992241  7.594049  3.882366    -0.028302   -0.119930   -0.069245  
      3.730432  0.056475  9.607764    -0.028302   -0.119930    0.069245  
      8.045811  3.792551  4.477018    -0.029784    0.025006   -0.032877  
      0.676863  3.857973 10.202416    -0.029784    0.025006    0.032877  
      3.684474  0.032711  4.477018     0.029784    0.025006    0.032877  
      5.038200  7.617813 10.202416     0.029784    0.025006   -0.032877  
      4.723729  3.820327  1.265207     0.042312   -0.221850   -0.104845  
      3.998945  3.830197  6.990605     0.042312   -0.221850    0.104845  
      0.362392  0.004935  1.265207    -0.042312   -0.221850    0.104845  
      8.360281  7.645589  6.990605    -0.042312   -0.221850   -0.104845  

 160 f  =    7.506353 THz    47.163805 2PiTHz  250.384969 cm-1    31.043791 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.011769   -0.019656    0.021524  
      5.851736  4.410083  7.778322     0.011769   -0.019656   -0.021524  
      7.232275  0.584821  2.052923     0.011769    0.019656    0.021524  
      1.490399  7.065702  7.778322     0.011769    0.019656   -0.021524  
      1.178486  1.789068  2.037196    -0.066111    0.070326   -0.059406  
      7.544188  5.861456  7.762595    -0.066111    0.070326    0.059406  
      5.539823  2.036194  2.037196    -0.066111   -0.070326   -0.059406  
      3.182851  5.614330  7.762595    -0.066111   -0.070326    0.059406  
      3.887500  5.580352  0.479053     0.018768    0.013399    0.037237  
      4.835174  2.070172  6.204451     0.018768    0.013399   -0.037237  
      8.248836  5.895434  0.479053     0.018768   -0.013399    0.037237  
      0.473837  1.755090  6.204451     0.018768   -0.013399   -0.037237  
      2.199211  7.041830  0.443829     0.014304   -0.012609    0.081833  
      6.523463  0.608693  6.169228     0.014304   -0.012609   -0.081833  
      6.560548  4.433955  0.443829     0.014304    0.012609    0.081833  
      2.162126  3.216569  6.169228     0.014304    0.012609   -0.081833  
      4.959438  4.934854  3.060318    -0.191801    0.005827   -0.003000  
      3.763236  2.715669  8.785716    -0.191801    0.005827    0.003000  
      0.598101  6.540931  3.060318    -0.191801   -0.005827   -0.003000  
      8.124573  1.109593  8.785716    -0.191801   -0.005827    0.003000  
      4.399996  4.877379  5.220957     0.031050   -0.149610    0.006843  
      4.322678  2.773144 10.946356     0.031050   -0.149610   -0.006843  
      0.038659  6.598406  5.220957     0.031050    0.149610    0.006843  
      8.684015  1.052118 10.946356     0.031050    0.149610   -0.006843  
      2.372443  2.124064  1.739431    -0.006471   -0.023637    0.054269  
      6.350230  5.526460  7.464830    -0.006471   -0.023637   -0.054269  
      6.733780  1.701198  1.739431    -0.006471    0.023637    0.054269  
      1.988894  5.949326  7.464830    -0.006471    0.023637   -0.054269  
      2.811679  6.048306  0.951557    -0.004010   -0.028648    0.037436  
      5.910995  1.602218  6.676955    -0.004010   -0.028648   -0.037436  
      7.173016  5.427480  0.951557    -0.004010    0.028648    0.037436  
      1.549658  2.223044  6.676955    -0.004010    0.028648   -0.037436  
      4.707181  4.302981  4.136493     0.065711   -0.083593   -0.005177  
      4.015493  3.347543  9.861892     0.065711   -0.083593    0.005177  
      0.345844  7.172805  4.136493     0.065711    0.083593   -0.005177  
      8.376830  0.477719  9.861892     0.065711    0.083593    0.005177  
      2.988324  1.397349  1.170667     0.008244   -0.025587    0.051284  
      5.734350  6.253175  6.896065     0.008244   -0.025587   -0.051284  
      7.349660  2.427913  1.170667     0.008244    0.025587    0.051284  
      1.373013  5.222611  6.896065     0.008244    0.025587   -0.051284  
      2.377273  5.572050  1.853153    -0.003729   -0.027648   -0.000742  
      6.345400  2.078474  7.578551    -0.003729   -0.027648    0.000742  
      6.738610  5.903736  1.853153    -0.003729    0.027648   -0.000742  
      1.984064  1.746788  7.578551    -0.003729    0.027648    0.000742  
      4.762692  3.195889  4.114365     0.087738   -0.020101   -0.004914  
      3.959981  4.454636  9.839763     0.087738   -0.020101    0.004914  
      0.401355  0.629373  4.114365     0.087738    0.020101   -0.004914  
      8.321318  7.021150  9.839763     0.087738    0.020101    0.004914  
      0.716092  4.851590  3.463003     0.020464    0.015648    0.052638  
      8.006581  2.798934  9.188402     0.020464    0.015648   -0.052638  
      5.077429  6.624195  3.463003     0.020464   -0.015648    0.052638  
      3.645245  1.026328  9.188402     0.020464   -0.015648   -0.052638  
      0.741173  3.152472  3.130741     0.047910    0.029672    0.040862  
      7.981501  4.498052  8.856139     0.047910    0.029672   -0.040862  
      5.102510  0.672790  3.130741     0.047910   -0.029672    0.040862  
      3.620164  6.977734  8.856139     0.047910   -0.029672   -0.040862  
      1.385738  3.727029  4.604545    -0.001232    0.008440    0.079492  
      7.336936  3.923495 10.329944    -0.001232    0.008440   -0.079492  
      5.747075  0.098233  4.604545    -0.001232   -0.008440    0.079492  
      2.975599  7.552291 10.329944    -0.001232   -0.008440   -0.079492  
      7.950181  4.680417  4.997469    -0.039299   -0.007400   -0.010124  
      0.772493  2.970107 10.722868    -0.039299   -0.007400    0.010124  
      3.588844  6.795369  4.997469    -0.039299    0.007400   -0.010124  
      5.133830  0.855155 10.722868    -0.039299    0.007400    0.010124  
      8.132399  3.031491  5.173692    -0.027881   -0.006754   -0.013730  
      0.590274  4.619033 10.899090    -0.027881   -0.006754    0.013730  
      3.771062  0.793771  5.173692    -0.027881    0.006754   -0.013730  
      4.951611  6.856753 10.899090    -0.027881    0.006754    0.013730  
      0.630904  3.881737  3.882366     0.087281    0.059966    0.185387  
      8.091770  3.768787  9.607764     0.087281    0.059966   -0.185387  
      4.992241  7.594049  3.882366     0.087281   -0.059966    0.185387  
      3.730432  0.056475  9.607764     0.087281   -0.059966   -0.185387  
      8.045811  3.792551  4.477018    -0.012405   -0.006701   -0.040966  
      0.676863  3.857973 10.202416    -0.012405   -0.006701    0.040966  
      3.684474  0.032711  4.477018    -0.012405    0.006701   -0.040966  
      5.038200  7.617813 10.202416    -0.012405    0.006701    0.040966  
      4.723729  3.820327  1.265207     0.018883    0.264911    0.047018  
      3.998945  3.830197  6.990605     0.018883    0.264911   -0.047018  
      0.362392  0.004935  1.265207     0.018883   -0.264911    0.047018  
      8.360281  7.645589  6.990605     0.018883   -0.264911   -0.047018  

 161 f  =    7.500020 THz    47.124014 2PiTHz  250.173722 cm-1    31.017600 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.032719   -0.039339   -0.010592  
      5.851736  4.410083  7.778322     0.032719    0.039339   -0.010592  
      7.232275  0.584821  2.052923    -0.032719    0.039339   -0.010592  
      1.490399  7.065702  7.778322     0.032719   -0.039339   -0.010592  
      1.178486  1.789068  2.037196    -0.059585   -0.001359    0.025197  
      7.544188  5.861456  7.762595     0.059585    0.001359    0.025197  
      5.539823  2.036194  2.037196    -0.059585    0.001359    0.025197  
      3.182851  5.614330  7.762595     0.059585   -0.001359    0.025197  
      3.887500  5.580352  0.479053    -0.048697    0.034546    0.067401  
      4.835174  2.070172  6.204451     0.048697   -0.034546    0.067401  
      8.248836  5.895434  0.479053    -0.048697   -0.034546    0.067401  
      0.473837  1.755090  6.204451     0.048697    0.034546    0.067401  
      2.199211  7.041830  0.443829     0.003753    0.114225   -0.106655  
      6.523463  0.608693  6.169228    -0.003753   -0.114225   -0.106655  
      6.560548  4.433955  0.443829     0.003753   -0.114225   -0.106655  
      2.162126  3.216569  6.169228    -0.003753    0.114225   -0.106655  
      4.959438  4.934854  3.060318     0.037738    0.072901   -0.099913  
      3.763236  2.715669  8.785716    -0.037738   -0.072901   -0.099913  
      0.598101  6.540931  3.060318     0.037738   -0.072901   -0.099913  
      8.124573  1.109593  8.785716    -0.037738    0.072901   -0.099913  
      4.399996  4.877379  5.220957    -0.006224   -0.082719   -0.106465  
      4.322678  2.773144 10.946356     0.006224    0.082719   -0.106465  
      0.038659  6.598406  5.220957    -0.006224    0.082719   -0.106465  
      8.684015  1.052118 10.946356     0.006224   -0.082719   -0.106465  
      2.372443  2.124064  1.739431    -0.022062   -0.044533    0.051385  
      6.350230  5.526460  7.464830     0.022062    0.044533    0.051385  
      6.733780  1.701198  1.739431    -0.022062    0.044533    0.051385  
      1.988894  5.949326  7.464830     0.022062   -0.044533    0.051385  
      2.811679  6.048306  0.951557    -0.038854    0.093616   -0.019514  
      5.910995  1.602218  6.676955     0.038854   -0.093616   -0.019514  
      7.173016  5.427480  0.951557    -0.038854   -0.093616   -0.019514  
      1.549658  2.223044  6.676955     0.038854    0.093616   -0.019514  
      4.707181  4.302981  4.136493    -0.032364    0.000826   -0.128419  
      4.015493  3.347543  9.861892     0.032364   -0.000826   -0.128419  
      0.345844  7.172805  4.136493    -0.032364   -0.000826   -0.128419  
      8.376830  0.477719  9.861892     0.032364    0.000826   -0.128419  
      2.988324  1.397349  1.170667    -0.005807   -0.029360    0.037223  
      5.734350  6.253175  6.896065     0.005807    0.029360    0.037223  
      7.349660  2.427913  1.170667    -0.005807    0.029360    0.037223  
      1.373013  5.222611  6.896065     0.005807   -0.029360    0.037223  
      2.377273  5.572050  1.853153    -0.030145    0.047775   -0.003419  
      6.345400  2.078474  7.578551     0.030145   -0.047775   -0.003419  
      6.738610  5.903736  1.853153    -0.030145   -0.047775   -0.003419  
      1.984064  1.746788  7.578551     0.030145    0.047775   -0.003419  
      4.762692  3.195889  4.114365    -0.032760   -0.000823   -0.062154  
      3.959981  4.454636  9.839763     0.032760    0.000823   -0.062154  
      0.401355  0.629373  4.114365    -0.032760    0.000823   -0.062154  
      8.321318  7.021150  9.839763     0.032760   -0.000823   -0.062154  
      0.716092  4.851590  3.463003     0.033419   -0.057789   -0.021345  
      8.006581  2.798934  9.188402    -0.033419    0.057789   -0.021345  
      5.077429  6.624195  3.463003     0.033419    0.057789   -0.021345  
      3.645245  1.026328  9.188402    -0.033419   -0.057789   -0.021345  
      0.741173  3.152472  3.130741    -0.017622   -0.057062   -0.003180  
      7.981501  4.498052  8.856139     0.017622    0.057062   -0.003180  
      5.102510  0.672790  3.130741    -0.017622    0.057062   -0.003180  
      3.620164  6.977734  8.856139     0.017622   -0.057062   -0.003180  
      1.385738  3.727029  4.604545     0.003524   -0.051909   -0.004843  
      7.336936  3.923495 10.329944    -0.003524    0.051909   -0.004843  
      5.747075  0.098233  4.604545     0.003524    0.051909   -0.004843  
      2.975599  7.552291 10.329944    -0.003524   -0.051909   -0.004843  
      7.950181  4.680417  4.997469     0.029211    0.031452   -0.034811  
      0.772493  2.970107 10.722868    -0.029211   -0.031452   -0.034811  
      3.588844  6.795369  4.997469     0.029211   -0.031452   -0.034811  
      5.133830  0.855155 10.722868    -0.029211    0.031452   -0.034811  
      8.132399  3.031491  5.173692    -0.014539    0.031713    0.021825  
      0.590274  4.619033 10.899090     0.014539   -0.031713    0.021825  
      3.771062  0.793771  5.173692    -0.014539   -0.031713    0.021825  
      4.951611  6.856753 10.899090     0.014539    0.031713    0.021825  
      0.630904  3.881737  3.882366     0.022675   -0.171955   -0.035559  
      8.091770  3.768787  9.607764    -0.022675    0.171955   -0.035559  
      4.992241  7.594049  3.882366     0.022675    0.171955   -0.035559  
      3.730432  0.056475  9.607764    -0.022675   -0.171955   -0.035559  
      8.045811  3.792551  4.477018     0.016819    0.037588   -0.015097  
      0.676863  3.857973 10.202416    -0.016819   -0.037588   -0.015097  
      3.684474  0.032711  4.477018     0.016819   -0.037588   -0.015097  
      5.038200  7.617813 10.202416    -0.016819    0.037588   -0.015097  
      4.723729  3.820327  1.265207     0.108690   -0.149063    0.220464  
      3.998945  3.830197  6.990605    -0.108690    0.149063    0.220464  
      0.362392  0.004935  1.265207     0.108690    0.149063    0.220464  
      8.360281  7.645589  6.990605    -0.108690   -0.149063    0.220464  

 162 f  =    7.303017 THz    45.886206 2PiTHz  243.602403 cm-1    30.202859 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.011179    0.040120   -0.092117  
      5.851736  4.410083  7.778322    -0.011179    0.040120    0.092117  
      7.232275  0.584821  2.052923     0.011179    0.040120    0.092117  
      1.490399  7.065702  7.778322     0.011179    0.040120   -0.092117  
      1.178486  1.789068  2.037196    -0.007088    0.008232    0.081068  
      7.544188  5.861456  7.762595    -0.007088    0.008232   -0.081068  
      5.539823  2.036194  2.037196     0.007088    0.008232   -0.081068  
      3.182851  5.614330  7.762595     0.007088    0.008232    0.081068  
      3.887500  5.580352  0.479053    -0.035182   -0.039833   -0.089258  
      4.835174  2.070172  6.204451    -0.035182   -0.039833    0.089258  
      8.248836  5.895434  0.479053     0.035182   -0.039833    0.089258  
      0.473837  1.755090  6.204451     0.035182   -0.039833   -0.089258  
      2.199211  7.041830  0.443829     0.040067    0.076959   -0.016668  
      6.523463  0.608693  6.169228     0.040067    0.076959    0.016668  
      6.560548  4.433955  0.443829    -0.040067    0.076959    0.016668  
      2.162126  3.216569  6.169228    -0.040067    0.076959   -0.016668  
      4.959438  4.934854  3.060318    -0.088717   -0.012689    0.030281  
      3.763236  2.715669  8.785716    -0.088717   -0.012689   -0.030281  
      0.598101  6.540931  3.060318     0.088717   -0.012689   -0.030281  
      8.124573  1.109593  8.785716     0.088717   -0.012689    0.030281  
      4.399996  4.877379  5.220957    -0.061904   -0.024317    0.010513  
      4.322678  2.773144 10.946356    -0.061904   -0.024317   -0.010513  
      0.038659  6.598406  5.220957     0.061904   -0.024317   -0.010513  
      8.684015  1.052118 10.946356     0.061904   -0.024317    0.010513  
      2.372443  2.124064  1.739431    -0.000816   -0.009380    0.057150  
      6.350230  5.526460  7.464830    -0.000816   -0.009380   -0.057150  
      6.733780  1.701198  1.739431     0.000816   -0.009380   -0.057150  
      1.988894  5.949326  7.464830     0.000816   -0.009380    0.057150  
      2.811679  6.048306  0.951557     0.028432    0.049987   -0.023988  
      5.910995  1.602218  6.676955     0.028432    0.049987    0.023988  
      7.173016  5.427480  0.951557    -0.028432    0.049987    0.023988  
      1.549658  2.223044  6.676955    -0.028432    0.049987   -0.023988  
      4.707181  4.302981  4.136493     0.018620   -0.025922    0.034097  
      4.015493  3.347543  9.861892     0.018620   -0.025922   -0.034097  
      0.345844  7.172805  4.136493    -0.018620   -0.025922   -0.034097  
      8.376830  0.477719  9.861892    -0.018620   -0.025922    0.034097  
      2.988324  1.397349  1.170667     0.004027   -0.020670    0.044373  
      5.734350  6.253175  6.896065     0.004027   -0.020670   -0.044373  
      7.349660  2.427913  1.170667    -0.004027   -0.020670   -0.044373  
      1.373013  5.222611  6.896065    -0.004027   -0.020670    0.044373  
      2.377273  5.572050  1.853153     0.017812    0.033661    0.007746  
      6.345400  2.078474  7.578551     0.017812    0.033661   -0.007746  
      6.738610  5.903736  1.853153    -0.017812    0.033661   -0.007746  
      1.984064  1.746788  7.578551    -0.017812    0.033661    0.007746  
      4.762692  3.195889  4.114365     0.048693   -0.005434    0.020332  
      3.959981  4.454636  9.839763     0.048693   -0.005434   -0.020332  
      0.401355  0.629373  4.114365    -0.048693   -0.005434   -0.020332  
      8.321318  7.021150  9.839763    -0.048693   -0.005434    0.020332  
      0.716092  4.851590  3.463003     0.017311   -0.012491    0.019734  
      8.006581  2.798934  9.188402     0.017311   -0.012491   -0.019734  
      5.077429  6.624195  3.463003    -0.017311   -0.012491   -0.019734  
      3.645245  1.026328  9.188402    -0.017311   -0.012491    0.019734  
      0.741173  3.152472  3.130741     0.013193   -0.011389    0.020314  
      7.981501  4.498052  8.856139     0.013193   -0.011389   -0.020314  
      5.102510  0.672790  3.130741    -0.013193   -0.011389   -0.020314  
      3.620164  6.977734  8.856139    -0.013193   -0.011389    0.020314  
      1.385738  3.727029  4.604545    -0.008545   -0.014001    0.037835  
      7.336936  3.923495 10.329944    -0.008545   -0.014001   -0.037835  
      5.747075  0.098233  4.604545     0.008545   -0.014001   -0.037835  
      2.975599  7.552291 10.329944     0.008545   -0.014001    0.037835  
      7.950181  4.680417  4.997469    -0.000547   -0.010783    0.007592  
      0.772493  2.970107 10.722868    -0.000547   -0.010783   -0.007592  
      3.588844  6.795369  4.997469     0.000547   -0.010783   -0.007592  
      5.133830  0.855155 10.722868     0.000547   -0.010783    0.007592  
      8.132399  3.031491  5.173692    -0.020326   -0.014639   -0.011173  
      0.590274  4.619033 10.899090    -0.020326   -0.014639    0.011173  
      3.771062  0.793771  5.173692     0.020326   -0.014639    0.011173  
      4.951611  6.856753 10.899090     0.020326   -0.014639   -0.011173  
      0.630904  3.881737  3.882366     0.020768   -0.041374    0.075516  
      8.091770  3.768787  9.607764     0.020768   -0.041374   -0.075516  
      4.992241  7.594049  3.882366    -0.020768   -0.041374   -0.075516  
      3.730432  0.056475  9.607764    -0.020768   -0.041374    0.075516  
      8.045811  3.792551  4.477018    -0.025126   -0.021201   -0.012203  
      0.676863  3.857973 10.202416    -0.025126   -0.021201    0.012203  
      3.684474  0.032711  4.477018     0.025126   -0.021201    0.012203  
      5.038200  7.617813 10.202416     0.025126   -0.021201   -0.012203  
      4.723729  3.820327  1.265207     0.327241    0.012670    0.253660  
      3.998945  3.830197  6.990605     0.327241    0.012670   -0.253660  
      0.362392  0.004935  1.265207    -0.327241    0.012670   -0.253660  
      8.360281  7.645589  6.990605    -0.327241    0.012670    0.253660  

 163 f  =    7.276739 THz    45.721098 2PiTHz  242.725871 cm-1    30.094183 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.000322    0.061484    0.058348  
      5.851736  4.410083  7.778322     0.000322   -0.061484    0.058348  
      7.232275  0.584821  2.052923    -0.000322   -0.061484    0.058348  
      1.490399  7.065702  7.778322     0.000322    0.061484    0.058348  
      1.178486  1.789068  2.037196    -0.008670    0.078687   -0.036528  
      7.544188  5.861456  7.762595     0.008670   -0.078687   -0.036528  
      5.539823  2.036194  2.037196    -0.008670   -0.078687   -0.036528  
      3.182851  5.614330  7.762595     0.008670    0.078687   -0.036528  
      3.887500  5.580352  0.479053     0.164214    0.112352   -0.096566  
      4.835174  2.070172  6.204451    -0.164214   -0.112352   -0.096566  
      8.248836  5.895434  0.479053     0.164214   -0.112352   -0.096566  
      0.473837  1.755090  6.204451    -0.164214    0.112352   -0.096566  
      2.199211  7.041830  0.443829    -0.015059   -0.044306   -0.183589  
      6.523463  0.608693  6.169228     0.015059    0.044306   -0.183589  
      6.560548  4.433955  0.443829    -0.015059    0.044306   -0.183589  
      2.162126  3.216569  6.169228     0.015059   -0.044306   -0.183589  
      4.959438  4.934854  3.060318    -0.041731    0.037026   -0.004485  
      3.763236  2.715669  8.785716     0.041731   -0.037026   -0.004485  
      0.598101  6.540931  3.060318    -0.041731   -0.037026   -0.004485  
      8.124573  1.109593  8.785716     0.041731    0.037026   -0.004485  
      4.399996  4.877379  5.220957    -0.092515    0.063048   -0.008470  
      4.322678  2.773144 10.946356     0.092515   -0.063048   -0.008470  
      0.038659  6.598406  5.220957    -0.092515   -0.063048   -0.008470  
      8.684015  1.052118 10.946356     0.092515    0.063048   -0.008470  
      2.372443  2.124064  1.739431     0.012251    0.042792    0.042426  
      6.350230  5.526460  7.464830    -0.012251   -0.042792    0.042426  
      6.733780  1.701198  1.739431     0.012251   -0.042792    0.042426  
      1.988894  5.949326  7.464830    -0.012251    0.042792    0.042426  
      2.811679  6.048306  0.951557     0.091490    0.040850   -0.123644  
      5.910995  1.602218  6.676955    -0.091490   -0.040850   -0.123644  
      7.173016  5.427480  0.951557     0.091490   -0.040850   -0.123644  
      1.549658  2.223044  6.676955    -0.091490    0.040850   -0.123644  
      4.707181  4.302981  4.136493     0.030527    0.048649    0.021170  
      4.015493  3.347543  9.861892    -0.030527   -0.048649    0.021170  
      0.345844  7.172805  4.136493     0.030527   -0.048649    0.021170  
      8.376830  0.477719  9.861892    -0.030527    0.048649    0.021170  
      2.988324  1.397349  1.170667     0.014266    0.007842    0.029361  
      5.734350  6.253175  6.896065    -0.014266   -0.007842    0.029361  
      7.349660  2.427913  1.170667     0.014266   -0.007842    0.029361  
      1.373013  5.222611  6.896065    -0.014266    0.007842    0.029361  
      2.377273  5.572050  1.853153     0.036235    0.012256   -0.030448  
      6.345400  2.078474  7.578551    -0.036235   -0.012256   -0.030448  
      6.738610  5.903736  1.853153     0.036235   -0.012256   -0.030448  
      1.984064  1.746788  7.578551    -0.036235    0.012256   -0.030448  
      4.762692  3.195889  4.114365     0.053690    0.015732    0.024320  
      3.959981  4.454636  9.839763    -0.053690   -0.015732    0.024320  
      0.401355  0.629373  4.114365     0.053690   -0.015732    0.024320  
      8.321318  7.021150  9.839763    -0.053690    0.015732    0.024320  
      0.716092  4.851590  3.463003     0.028366   -0.005865    0.040056  
      8.006581  2.798934  9.188402    -0.028366    0.005865    0.040056  
      5.077429  6.624195  3.463003     0.028366    0.005865    0.040056  
      3.645245  1.026328  9.188402    -0.028366   -0.005865    0.040056  
      0.741173  3.152472  3.130741     0.042291    0.008339    0.039688  
      7.981501  4.498052  8.856139    -0.042291   -0.008339    0.039688  
      5.102510  0.672790  3.130741     0.042291   -0.008339    0.039688  
      3.620164  6.977734  8.856139    -0.042291    0.008339    0.039688  
      1.385738  3.727029  4.604545     0.015606   -0.004643    0.063285  
      7.336936  3.923495 10.329944    -0.015606    0.004643    0.063285  
      5.747075  0.098233  4.604545     0.015606    0.004643    0.063285  
      2.975599  7.552291 10.329944    -0.015606   -0.004643    0.063285  
      7.950181  4.680417  4.997469    -0.009990   -0.014658    0.002128  
      0.772493  2.970107 10.722868     0.009990    0.014658    0.002128  
      3.588844  6.795369  4.997469    -0.009990    0.014658    0.002128  
      5.133830  0.855155 10.722868     0.009990   -0.014658    0.002128  
      8.132399  3.031491  5.173692     0.003903   -0.013798    0.008663  
      0.590274  4.619033 10.899090    -0.003903    0.013798    0.008663  
      3.771062  0.793771  5.173692     0.003903    0.013798    0.008663  
      4.951611  6.856753 10.899090    -0.003903   -0.013798    0.008663  
      0.630904  3.881737  3.882366     0.110230   -0.006171    0.163919  
      8.091770  3.768787  9.607764    -0.110230    0.006171    0.163919  
      4.992241  7.594049  3.882366     0.110230    0.006171    0.163919  
      3.730432  0.056475  9.607764    -0.110230   -0.006171    0.163919  
      8.045811  3.792551  4.477018     0.048354   -0.053140    0.024753  
      0.676863  3.857973 10.202416    -0.048354    0.053140    0.024753  
      3.684474  0.032711  4.477018     0.048354    0.053140    0.024753  
      5.038200  7.617813 10.202416    -0.048354   -0.053140    0.024753  
      4.723729  3.820327  1.265207    -0.149437   -0.121161    0.044520  
      3.998945  3.830197  6.990605     0.149437    0.121161    0.044520  
      0.362392  0.004935  1.265207    -0.149437    0.121161    0.044520  
      8.360281  7.645589  6.990605     0.149437   -0.121161    0.044520  

 164 f  =    7.158556 THz    44.978532 2PiTHz  238.783708 cm-1    29.605417 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.046976   -0.051823   -0.006504  
      5.851736  4.410083  7.778322    -0.046976    0.051823   -0.006504  
      7.232275  0.584821  2.052923    -0.046976   -0.051823    0.006504  
      1.490399  7.065702  7.778322     0.046976    0.051823    0.006504  
      1.178486  1.789068  2.037196     0.008620   -0.006869   -0.049441  
      7.544188  5.861456  7.762595    -0.008620    0.006869   -0.049441  
      5.539823  2.036194  2.037196    -0.008620   -0.006869    0.049441  
      3.182851  5.614330  7.762595     0.008620    0.006869    0.049441  
      3.887500  5.580352  0.479053     0.103499    0.068077   -0.053485  
      4.835174  2.070172  6.204451    -0.103499   -0.068077   -0.053485  
      8.248836  5.895434  0.479053    -0.103499    0.068077    0.053485  
      0.473837  1.755090  6.204451     0.103499   -0.068077    0.053485  
      2.199211  7.041830  0.443829     0.119615    0.115110   -0.004726  
      6.523463  0.608693  6.169228    -0.119615   -0.115110   -0.004726  
      6.560548  4.433955  0.443829    -0.119615    0.115110    0.004726  
      2.162126  3.216569  6.169228     0.119615   -0.115110    0.004726  
      4.959438  4.934854  3.060318     0.090062    0.084126   -0.101483  
      3.763236  2.715669  8.785716    -0.090062   -0.084126   -0.101483  
      0.598101  6.540931  3.060318    -0.090062    0.084126    0.101483  
      8.124573  1.109593  8.785716     0.090062   -0.084126    0.101483  
      4.399996  4.877379  5.220957     0.042891   -0.124227   -0.114279  
      4.322678  2.773144 10.946356    -0.042891    0.124227   -0.114279  
      0.038659  6.598406  5.220957    -0.042891   -0.124227    0.114279  
      8.684015  1.052118 10.946356     0.042891    0.124227    0.114279  
      2.372443  2.124064  1.739431     0.013785   -0.035835   -0.025052  
      6.350230  5.526460  7.464830    -0.013785    0.035835   -0.025052  
      6.733780  1.701198  1.739431    -0.013785   -0.035835    0.025052  
      1.988894  5.949326  7.464830     0.013785    0.035835    0.025052  
      2.811679  6.048306  0.951557     0.072995    0.034441   -0.076925  
      5.910995  1.602218  6.676955    -0.072995   -0.034441   -0.076925  
      7.173016  5.427480  0.951557    -0.072995    0.034441    0.076925  
      1.549658  2.223044  6.676955     0.072995   -0.034441    0.076925  
      4.707181  4.302981  4.136493    -0.018902   -0.015280   -0.150185  
      4.015493  3.347543  9.861892     0.018902    0.015280   -0.150185  
      0.345844  7.172805  4.136493     0.018902   -0.015280    0.150185  
      8.376830  0.477719  9.861892    -0.018902    0.015280    0.150185  
      2.988324  1.397349  1.170667     0.002063   -0.010892   -0.007813  
      5.734350  6.253175  6.896065    -0.002063    0.010892   -0.007813  
      7.349660  2.427913  1.170667    -0.002063   -0.010892    0.007813  
      1.373013  5.222611  6.896065     0.002063    0.010892    0.007813  
      2.377273  5.572050  1.853153     0.001341   -0.014620   -0.043545  
      6.345400  2.078474  7.578551    -0.001341    0.014620   -0.043545  
      6.738610  5.903736  1.853153    -0.001341   -0.014620    0.043545  
      1.984064  1.746788  7.578551     0.001341    0.014620    0.043545  
      4.762692  3.195889  4.114365    -0.045051   -0.005748   -0.083076  
      3.959981  4.454636  9.839763     0.045051    0.005748   -0.083076  
      0.401355  0.629373  4.114365     0.045051   -0.005748    0.083076  
      8.321318  7.021150  9.839763    -0.045051    0.005748    0.083076  
      0.716092  4.851590  3.463003    -0.017350    0.036440    0.009188  
      8.006581  2.798934  9.188402     0.017350   -0.036440    0.009188  
      5.077429  6.624195  3.463003     0.017350    0.036440   -0.009188  
      3.645245  1.026328  9.188402    -0.017350   -0.036440   -0.009188  
      0.741173  3.152472  3.130741    -0.004702    0.036469   -0.000999  
      7.981501  4.498052  8.856139     0.004702   -0.036469   -0.000999  
      5.102510  0.672790  3.130741     0.004702    0.036469    0.000999  
      3.620164  6.977734  8.856139    -0.004702   -0.036469    0.000999  
      1.385738  3.727029  4.604545    -0.012330    0.023588    0.000393  
      7.336936  3.923495 10.329944     0.012330   -0.023588    0.000393  
      5.747075  0.098233  4.604545     0.012330    0.023588   -0.000393  
      2.975599  7.552291 10.329944    -0.012330   -0.023588   -0.000393  
      7.950181  4.680417  4.997469    -0.020704    0.014355    0.003233  
      0.772493  2.970107 10.722868     0.020704   -0.014355    0.003233  
      3.588844  6.795369  4.997469     0.020704    0.014355   -0.003233  
      5.133830  0.855155 10.722868    -0.020704   -0.014355   -0.003233  
      8.132399  3.031491  5.173692    -0.019642    0.013552   -0.013495  
      0.590274  4.619033 10.899090     0.019642   -0.013552   -0.013495  
      3.771062  0.793771  5.173692     0.019642    0.013552    0.013495  
      4.951611  6.856753 10.899090    -0.019642   -0.013552    0.013495  
      0.630904  3.881737  3.882366    -0.045149    0.115152    0.009918  
      8.091770  3.768787  9.607764     0.045149   -0.115152    0.009918  
      4.992241  7.594049  3.882366     0.045149    0.115152   -0.009918  
      3.730432  0.056475  9.607764    -0.045149   -0.115152   -0.009918  
      8.045811  3.792551  4.477018    -0.058031    0.074005   -0.021296  
      0.676863  3.857973 10.202416     0.058031   -0.074005   -0.021296  
      3.684474  0.032711  4.477018     0.058031    0.074005    0.021296  
      5.038200  7.617813 10.202416    -0.058031   -0.074005    0.021296  
      4.723729  3.820327  1.265207     0.037486   -0.088062    0.230058  
      3.998945  3.830197  6.990605    -0.037486    0.088062    0.230058  
      0.362392  0.004935  1.265207    -0.037486   -0.088062   -0.230058  
      8.360281  7.645589  6.990605     0.037486    0.088062   -0.230058  

 165 f  =    7.123518 THz    44.758384 2PiTHz  237.614980 cm-1    29.460513 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.019351   -0.120765   -0.141548  
      5.851736  4.410083  7.778322     0.019351   -0.120765    0.141548  
      7.232275  0.584821  2.052923    -0.019351   -0.120765    0.141548  
      1.490399  7.065702  7.778322    -0.019351   -0.120765   -0.141548  
      1.178486  1.789068  2.037196    -0.009686   -0.060566   -0.004320  
      7.544188  5.861456  7.762595    -0.009686   -0.060566    0.004320  
      5.539823  2.036194  2.037196     0.009686   -0.060566    0.004320  
      3.182851  5.614330  7.762595     0.009686   -0.060566   -0.004320  
      3.887500  5.580352  0.479053    -0.181090   -0.112103    0.091827  
      4.835174  2.070172  6.204451    -0.181090   -0.112103   -0.091827  
      8.248836  5.895434  0.479053     0.181090   -0.112103   -0.091827  
      0.473837  1.755090  6.204451     0.181090   -0.112103    0.091827  
      2.199211  7.041830  0.443829    -0.060982   -0.026281    0.077804  
      6.523463  0.608693  6.169228    -0.060982   -0.026281   -0.077804  
      6.560548  4.433955  0.443829     0.060982   -0.026281   -0.077804  
      2.162126  3.216569  6.169228     0.060982   -0.026281    0.077804  
      4.959438  4.934854  3.060318    -0.023399    0.010656    0.029806  
      3.763236  2.715669  8.785716    -0.023399    0.010656   -0.029806  
      0.598101  6.540931  3.060318     0.023399    0.010656   -0.029806  
      8.124573  1.109593  8.785716     0.023399    0.010656    0.029806  
      4.399996  4.877379  5.220957    -0.123158    0.062547    0.005560  
      4.322678  2.773144 10.946356    -0.123158    0.062547   -0.005560  
      0.038659  6.598406  5.220957     0.123158    0.062547   -0.005560  
      8.684015  1.052118 10.946356     0.123158    0.062547    0.005560  
      2.372443  2.124064  1.739431    -0.003747   -0.102312   -0.062620  
      6.350230  5.526460  7.464830    -0.003747   -0.102312    0.062620  
      6.733780  1.701198  1.739431     0.003747   -0.102312    0.062620  
      1.988894  5.949326  7.464830     0.003747   -0.102312   -0.062620  
      2.811679  6.048306  0.951557    -0.099680   -0.018099    0.122746  
      5.910995  1.602218  6.676955    -0.099680   -0.018099   -0.122746  
      7.173016  5.427480  0.951557     0.099680   -0.018099   -0.122746  
      1.549658  2.223044  6.676955     0.099680   -0.018099    0.122746  
      4.707181  4.302981  4.136493     0.051660    0.035261    0.056526  
      4.015493  3.347543  9.861892     0.051660    0.035261   -0.056526  
      0.345844  7.172805  4.136493    -0.051660    0.035261   -0.056526  
      8.376830  0.477719  9.861892    -0.051660    0.035261    0.056526  
      2.988324  1.397349  1.170667    -0.012163   -0.040413   -0.014432  
      5.734350  6.253175  6.896065    -0.012163   -0.040413    0.014432  
      7.349660  2.427913  1.170667     0.012163   -0.040413    0.014432  
      1.373013  5.222611  6.896065     0.012163   -0.040413   -0.014432  
      2.377273  5.572050  1.853153    -0.021777    0.023868    0.053591  
      6.345400  2.078474  7.578551    -0.021777    0.023868   -0.053591  
      6.738610  5.903736  1.853153     0.021777    0.023868   -0.053591  
      1.984064  1.746788  7.578551     0.021777    0.023868    0.053591  
      4.762692  3.195889  4.114365     0.073309    0.012655    0.040021  
      3.959981  4.454636  9.839763     0.073309    0.012655   -0.040021  
      0.401355  0.629373  4.114365    -0.073309    0.012655   -0.040021  
      8.321318  7.021150  9.839763    -0.073309    0.012655    0.040021  
      0.716092  4.851590  3.463003    -0.006482   -0.001730   -0.006872  
      8.006581  2.798934  9.188402    -0.006482   -0.001730    0.006872  
      5.077429  6.624195  3.463003     0.006482   -0.001730    0.006872  
      3.645245  1.026328  9.188402     0.006482   -0.001730   -0.006872  
      0.741173  3.152472  3.130741    -0.026187   -0.005903   -0.011656  
      7.981501  4.498052  8.856139    -0.026187   -0.005903    0.011656  
      5.102510  0.672790  3.130741     0.026187   -0.005903    0.011656  
      3.620164  6.977734  8.856139     0.026187   -0.005903   -0.011656  
      1.385738  3.727029  4.604545    -0.029078   -0.014720   -0.009530  
      7.336936  3.923495 10.329944    -0.029078   -0.014720    0.009530  
      5.747075  0.098233  4.604545     0.029078   -0.014720    0.009530  
      2.975599  7.552291 10.329944     0.029078   -0.014720   -0.009530  
      7.950181  4.680417  4.997469    -0.013807    0.021185   -0.017885  
      0.772493  2.970107 10.722868    -0.013807    0.021185    0.017885  
      3.588844  6.795369  4.997469     0.013807    0.021185    0.017885  
      5.133830  0.855155 10.722868     0.013807    0.021185   -0.017885  
      8.132399  3.031491  5.173692    -0.046580    0.020889   -0.014922  
      0.590274  4.619033 10.899090    -0.046580    0.020889    0.014922  
      3.771062  0.793771  5.173692     0.046580    0.020889    0.014922  
      4.951611  6.856753 10.899090     0.046580    0.020889   -0.014922  
      0.630904  3.881737  3.882366    -0.089838   -0.015406   -0.043743  
      8.091770  3.768787  9.607764    -0.089838   -0.015406    0.043743  
      4.992241  7.594049  3.882366     0.089838   -0.015406    0.043743  
      3.730432  0.056475  9.607764     0.089838   -0.015406   -0.043743  
      8.045811  3.792551  4.477018    -0.109342    0.070036   -0.067378  
      0.676863  3.857973 10.202416    -0.109342    0.070036    0.067378  
      3.684474  0.032711  4.477018     0.109342    0.070036    0.067378  
      5.038200  7.617813 10.202416     0.109342    0.070036   -0.067378  
      4.723729  3.820327  1.265207    -0.060830    0.154264    0.037641  
      3.998945  3.830197  6.990605    -0.060830    0.154264   -0.037641  
      0.362392  0.004935  1.265207     0.060830    0.154264   -0.037641  
      8.360281  7.645589  6.990605     0.060830    0.154264    0.037641  

 166 f  =    7.099310 THz    44.606281 2PiTHz  236.807491 cm-1    29.360397 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.021492    0.056537    0.058226  
      5.851736  4.410083  7.778322    -0.021492   -0.056537    0.058226  
      7.232275  0.584821  2.052923    -0.021492    0.056537   -0.058226  
      1.490399  7.065702  7.778322     0.021492   -0.056537   -0.058226  
      1.178486  1.789068  2.037196     0.089026   -0.046336    0.110913  
      7.544188  5.861456  7.762595    -0.089026    0.046336    0.110913  
      5.539823  2.036194  2.037196    -0.089026   -0.046336   -0.110913  
      3.182851  5.614330  7.762595     0.089026    0.046336   -0.110913  
      3.887500  5.580352  0.479053     0.131121    0.038240   -0.082589  
      4.835174  2.070172  6.204451    -0.131121   -0.038240   -0.082589  
      8.248836  5.895434  0.479053    -0.131121    0.038240    0.082589  
      0.473837  1.755090  6.204451     0.131121   -0.038240    0.082589  
      2.199211  7.041830  0.443829     0.067075   -0.001955    0.082221  
      6.523463  0.608693  6.169228    -0.067075    0.001955    0.082221  
      6.560548  4.433955  0.443829    -0.067075   -0.001955   -0.082221  
      2.162126  3.216569  6.169228     0.067075    0.001955   -0.082221  
      4.959438  4.934854  3.060318    -0.132280    0.060530    0.002486  
      3.763236  2.715669  8.785716     0.132280   -0.060530    0.002486  
      0.598101  6.540931  3.060318     0.132280    0.060530   -0.002486  
      8.124573  1.109593  8.785716    -0.132280   -0.060530   -0.002486  
      4.399996  4.877379  5.220957    -0.039668    0.029703    0.015791  
      4.322678  2.773144 10.946356     0.039668   -0.029703    0.015791  
      0.038659  6.598406  5.220957     0.039668    0.029703   -0.015791  
      8.684015  1.052118 10.946356    -0.039668   -0.029703   -0.015791  
      2.372443  2.124064  1.739431    -0.005935    0.099059   -0.094081  
      6.350230  5.526460  7.464830     0.005935   -0.099059   -0.094081  
      6.733780  1.701198  1.739431     0.005935    0.099059    0.094081  
      1.988894  5.949326  7.464830    -0.005935   -0.099059    0.094081  
      2.811679  6.048306  0.951557     0.059059   -0.074252   -0.074267  
      5.910995  1.602218  6.676955    -0.059059    0.074252   -0.074267  
      7.173016  5.427480  0.951557    -0.059059   -0.074252    0.074267  
      1.549658  2.223044  6.676955     0.059059    0.074252    0.074267  
      4.707181  4.302981  4.136493     0.074541    0.038720    0.044242  
      4.015493  3.347543  9.861892    -0.074541   -0.038720    0.044242  
      0.345844  7.172805  4.136493    -0.074541    0.038720   -0.044242  
      8.376830  0.477719  9.861892     0.074541   -0.038720   -0.044242  
      2.988324  1.397349  1.170667    -0.027713    0.071318   -0.109486  
      5.734350  6.253175  6.896065     0.027713   -0.071318   -0.109486  
      7.349660  2.427913  1.170667     0.027713    0.071318    0.109486  
      1.373013  5.222611  6.896065    -0.027713   -0.071318    0.109486  
      2.377273  5.572050  1.853153     0.002968   -0.073819   -0.056334  
      6.345400  2.078474  7.578551    -0.002968    0.073819   -0.056334  
      6.738610  5.903736  1.853153    -0.002968   -0.073819    0.056334  
      1.984064  1.746788  7.578551     0.002968    0.073819    0.056334  
      4.762692  3.195889  4.114365     0.098645    0.014970    0.027712  
      3.959981  4.454636  9.839763    -0.098645   -0.014970    0.027712  
      0.401355  0.629373  4.114365    -0.098645    0.014970   -0.027712  
      8.321318  7.021150  9.839763     0.098645   -0.014970   -0.027712  
      0.716092  4.851590  3.463003     0.005202   -0.044127   -0.030663  
      8.006581  2.798934  9.188402    -0.005202    0.044127   -0.030663  
      5.077429  6.624195  3.463003    -0.005202   -0.044127    0.030663  
      3.645245  1.026328  9.188402     0.005202    0.044127    0.030663  
      0.741173  3.152472  3.130741    -0.040416   -0.056024   -0.016440  
      7.981501  4.498052  8.856139     0.040416    0.056024   -0.016440  
      5.102510  0.672790  3.130741     0.040416   -0.056024    0.016440  
      3.620164  6.977734  8.856139    -0.040416    0.056024    0.016440  
      1.385738  3.727029  4.604545    -0.012631   -0.043289   -0.037350  
      7.336936  3.923495 10.329944     0.012631    0.043289   -0.037350  
      5.747075  0.098233  4.604545     0.012631   -0.043289    0.037350  
      2.975599  7.552291 10.329944    -0.012631    0.043289    0.037350  
      7.950181  4.680417  4.997469     0.027933    0.019052   -0.003993  
      0.772493  2.970107 10.722868    -0.027933   -0.019052   -0.003993  
      3.588844  6.795369  4.997469    -0.027933    0.019052    0.003993  
      5.133830  0.855155 10.722868     0.027933   -0.019052    0.003993  
      8.132399  3.031491  5.173692    -0.024952    0.014726    0.005766  
      0.590274  4.619033 10.899090     0.024952   -0.014726    0.005766  
      3.771062  0.793771  5.173692     0.024952    0.014726   -0.005766  
      4.951611  6.856753 10.899090    -0.024952   -0.014726   -0.005766  
      0.630904  3.881737  3.882366    -0.080629   -0.140057   -0.098355  
      8.091770  3.768787  9.607764     0.080629    0.140057   -0.098355  
      4.992241  7.594049  3.882366     0.080629   -0.140057    0.098355  
      3.730432  0.056475  9.607764    -0.080629    0.140057    0.098355  
      8.045811  3.792551  4.477018    -0.050159    0.039799    0.002667  
      0.676863  3.857973 10.202416     0.050159   -0.039799    0.002667  
      3.684474  0.032711  4.477018     0.050159    0.039799   -0.002667  
      5.038200  7.617813 10.202416    -0.050159   -0.039799   -0.002667  
      4.723729  3.820327  1.265207     0.162649   -0.025718    0.010420  
      3.998945  3.830197  6.990605    -0.162649    0.025718    0.010420  
      0.362392  0.004935  1.265207    -0.162649   -0.025718   -0.010420  
      8.360281  7.645589  6.990605     0.162649    0.025718   -0.010420  

 167 f  =    7.003210 THz    44.002465 2PiTHz  233.601926 cm-1    28.962958 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.030650   -0.021942   -0.029113  
      5.851736  4.410083  7.778322    -0.030650    0.021942   -0.029113  
      7.232275  0.584821  2.052923     0.030650    0.021942   -0.029113  
      1.490399  7.065702  7.778322    -0.030650   -0.021942   -0.029113  
      1.178486  1.789068  2.037196     0.089594   -0.066600   -0.073262  
      7.544188  5.861456  7.762595    -0.089594    0.066600   -0.073262  
      5.539823  2.036194  2.037196     0.089594    0.066600   -0.073262  
      3.182851  5.614330  7.762595    -0.089594   -0.066600   -0.073262  
      3.887500  5.580352  0.479053    -0.032284   -0.032335   -0.059720  
      4.835174  2.070172  6.204451     0.032284    0.032335   -0.059720  
      8.248836  5.895434  0.479053    -0.032284    0.032335   -0.059720  
      0.473837  1.755090  6.204451     0.032284   -0.032335   -0.059720  
      2.199211  7.041830  0.443829     0.097632    0.144883    0.013244  
      6.523463  0.608693  6.169228    -0.097632   -0.144883    0.013244  
      6.560548  4.433955  0.443829     0.097632   -0.144883    0.013244  
      2.162126  3.216569  6.169228    -0.097632    0.144883    0.013244  
      4.959438  4.934854  3.060318     0.228301   -0.065731    0.063234  
      3.763236  2.715669  8.785716    -0.228301    0.065731    0.063234  
      0.598101  6.540931  3.060318     0.228301    0.065731    0.063234  
      8.124573  1.109593  8.785716    -0.228301   -0.065731    0.063234  
      4.399996  4.877379  5.220957    -0.068621    0.132958    0.010523  
      4.322678  2.773144 10.946356     0.068621   -0.132958    0.010523  
      0.038659  6.598406  5.220957    -0.068621   -0.132958    0.010523  
      8.684015  1.052118 10.946356     0.068621    0.132958    0.010523  
      2.372443  2.124064  1.739431     0.060546   -0.033721   -0.059386  
      6.350230  5.526460  7.464830    -0.060546    0.033721   -0.059386  
      6.733780  1.701198  1.739431     0.060546    0.033721   -0.059386  
      1.988894  5.949326  7.464830    -0.060546   -0.033721   -0.059386  
      2.811679  6.048306  0.951557     0.006805    0.061017   -0.034531  
      5.910995  1.602218  6.676955    -0.006805   -0.061017   -0.034531  
      7.173016  5.427480  0.951557     0.006805   -0.061017   -0.034531  
      1.549658  2.223044  6.676955    -0.006805    0.061017   -0.034531  
      4.707181  4.302981  4.136493    -0.065414    0.035392    0.045944  
      4.015493  3.347543  9.861892     0.065414   -0.035392    0.045944  
      0.345844  7.172805  4.136493    -0.065414   -0.035392    0.045944  
      8.376830  0.477719  9.861892     0.065414    0.035392    0.045944  
      2.988324  1.397349  1.170667     0.022280    0.000138   -0.022758  
      5.734350  6.253175  6.896065    -0.022280   -0.000138   -0.022758  
      7.349660  2.427913  1.170667     0.022280   -0.000138   -0.022758  
      1.373013  5.222611  6.896065    -0.022280    0.000138   -0.022758  
      2.377273  5.572050  1.853153    -0.006530    0.019921   -0.012319  
      6.345400  2.078474  7.578551     0.006530   -0.019921   -0.012319  
      6.738610  5.903736  1.853153    -0.006530   -0.019921   -0.012319  
      1.984064  1.746788  7.578551     0.006530    0.019921   -0.012319  
      4.762692  3.195889  4.114365    -0.088093    0.006414    0.025096  
      3.959981  4.454636  9.839763     0.088093   -0.006414    0.025096  
      0.401355  0.629373  4.114365    -0.088093   -0.006414    0.025096  
      8.321318  7.021150  9.839763     0.088093    0.006414    0.025096  
      0.716092  4.851590  3.463003    -0.002604   -0.013617   -0.013443  
      8.006581  2.798934  9.188402     0.002604    0.013617   -0.013443  
      5.077429  6.624195  3.463003    -0.002604    0.013617   -0.013443  
      3.645245  1.026328  9.188402     0.002604   -0.013617   -0.013443  
      0.741173  3.152472  3.130741    -0.034535   -0.015967   -0.014631  
      7.981501  4.498052  8.856139     0.034535    0.015967   -0.014631  
      5.102510  0.672790  3.130741    -0.034535    0.015967   -0.014631  
      3.620164  6.977734  8.856139     0.034535   -0.015967   -0.014631  
      1.385738  3.727029  4.604545    -0.008265   -0.016626   -0.026393  
      7.336936  3.923495 10.329944     0.008265    0.016626   -0.026393  
      5.747075  0.098233  4.604545    -0.008265    0.016626   -0.026393  
      2.975599  7.552291 10.329944     0.008265   -0.016626   -0.026393  
      7.950181  4.680417  4.997469     0.022330    0.016420    0.011835  
      0.772493  2.970107 10.722868    -0.022330   -0.016420    0.011835  
      3.588844  6.795369  4.997469     0.022330   -0.016420    0.011835  
      5.133830  0.855155 10.722868    -0.022330    0.016420    0.011835  
      8.132399  3.031491  5.173692    -0.001065    0.013289    0.017280  
      0.590274  4.619033 10.899090     0.001065   -0.013289    0.017280  
      3.771062  0.793771  5.173692    -0.001065   -0.013289    0.017280  
      4.951611  6.856753 10.899090     0.001065    0.013289    0.017280  
      0.630904  3.881737  3.882366    -0.068085   -0.048605   -0.058473  
      8.091770  3.768787  9.607764     0.068085    0.048605   -0.058473  
      4.992241  7.594049  3.882366    -0.068085    0.048605   -0.058473  
      3.730432  0.056475  9.607764     0.068085   -0.048605   -0.058473  
      8.045811  3.792551  4.477018    -0.024657    0.039660    0.056582  
      0.676863  3.857973 10.202416     0.024657   -0.039660    0.056582  
      3.684474  0.032711  4.477018    -0.024657   -0.039660    0.056582  
      5.038200  7.617813 10.202416     0.024657    0.039660    0.056582  
      4.723729  3.820327  1.265207    -0.231468   -0.019291    0.073692  
      3.998945  3.830197  6.990605     0.231468    0.019291    0.073692  
      0.362392  0.004935  1.265207    -0.231468    0.019291    0.073692  
      8.360281  7.645589  6.990605     0.231468   -0.019291    0.073692  

 168 f  =    6.938067 THz    43.593163 2PiTHz  231.429010 cm-1    28.693551 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.023872   -0.073480    0.078549  
      5.851736  4.410083  7.778322    -0.023872   -0.073480   -0.078549  
      7.232275  0.584821  2.052923     0.023872   -0.073480   -0.078549  
      1.490399  7.065702  7.778322     0.023872   -0.073480    0.078549  
      1.178486  1.789068  2.037196    -0.168527    0.069449    0.083251  
      7.544188  5.861456  7.762595    -0.168527    0.069449   -0.083251  
      5.539823  2.036194  2.037196     0.168527    0.069449   -0.083251  
      3.182851  5.614330  7.762595     0.168527    0.069449    0.083251  
      3.887500  5.580352  0.479053    -0.005381    0.121793    0.083469  
      4.835174  2.070172  6.204451    -0.005381    0.121793   -0.083469  
      8.248836  5.895434  0.479053     0.005381    0.121793   -0.083469  
      0.473837  1.755090  6.204451     0.005381    0.121793    0.083469  
      2.199211  7.041830  0.443829    -0.046864    0.079494   -0.104438  
      6.523463  0.608693  6.169228    -0.046864    0.079494    0.104438  
      6.560548  4.433955  0.443829     0.046864    0.079494    0.104438  
      2.162126  3.216569  6.169228     0.046864    0.079494   -0.104438  
      4.959438  4.934854  3.060318    -0.143036   -0.082959   -0.004526  
      3.763236  2.715669  8.785716    -0.143036   -0.082959    0.004526  
      0.598101  6.540931  3.060318     0.143036   -0.082959    0.004526  
      8.124573  1.109593  8.785716     0.143036   -0.082959   -0.004526  
      4.399996  4.877379  5.220957     0.028710    0.002301    0.022872  
      4.322678  2.773144 10.946356     0.028710    0.002301   -0.022872  
      0.038659  6.598406  5.220957    -0.028710    0.002301   -0.022872  
      8.684015  1.052118 10.946356    -0.028710    0.002301    0.022872  
      2.372443  2.124064  1.739431    -0.120048   -0.005877    0.048694  
      6.350230  5.526460  7.464830    -0.120048   -0.005877   -0.048694  
      6.733780  1.701198  1.739431     0.120048   -0.005877   -0.048694  
      1.988894  5.949326  7.464830     0.120048   -0.005877    0.048694  
      2.811679  6.048306  0.951557    -0.052445    0.090706   -0.025276  
      5.910995  1.602218  6.676955    -0.052445    0.090706    0.025276  
      7.173016  5.427480  0.951557     0.052445    0.090706    0.025276  
      1.549658  2.223044  6.676955     0.052445    0.090706   -0.025276  
      4.707181  4.302981  4.136493     0.070971   -0.043804    0.059342  
      4.015493  3.347543  9.861892     0.070971   -0.043804   -0.059342  
      0.345844  7.172805  4.136493    -0.070971   -0.043804   -0.059342  
      8.376830  0.477719  9.861892    -0.070971   -0.043804    0.059342  
      2.988324  1.397349  1.170667    -0.058016   -0.011180    0.000514  
      5.734350  6.253175  6.896065    -0.058016   -0.011180   -0.000514  
      7.349660  2.427913  1.170667     0.058016   -0.011180   -0.000514  
      1.373013  5.222611  6.896065     0.058016   -0.011180    0.000514  
      2.377273  5.572050  1.853153    -0.031271    0.028021   -0.013949  
      6.345400  2.078474  7.578551    -0.031271    0.028021    0.013949  
      6.738610  5.903736  1.853153     0.031271    0.028021    0.013949  
      1.984064  1.746788  7.578551     0.031271    0.028021   -0.013949  
      4.762692  3.195889  4.114365     0.083127   -0.009500    0.043621  
      3.959981  4.454636  9.839763     0.083127   -0.009500   -0.043621  
      0.401355  0.629373  4.114365    -0.083127   -0.009500   -0.043621  
      8.321318  7.021150  9.839763    -0.083127   -0.009500    0.043621  
      0.716092  4.851590  3.463003     0.026617   -0.053777   -0.034004  
      8.006581  2.798934  9.188402     0.026617   -0.053777    0.034004  
      5.077429  6.624195  3.463003    -0.026617   -0.053777    0.034004  
      3.645245  1.026328  9.188402    -0.026617   -0.053777   -0.034004  
      0.741173  3.152472  3.130741    -0.027270   -0.059357   -0.028586  
      7.981501  4.498052  8.856139    -0.027270   -0.059357    0.028586  
      5.102510  0.672790  3.130741     0.027270   -0.059357    0.028586  
      3.620164  6.977734  8.856139     0.027270   -0.059357   -0.028586  
      1.385738  3.727029  4.604545     0.012726   -0.052468   -0.042861  
      7.336936  3.923495 10.329944     0.012726   -0.052468    0.042861  
      5.747075  0.098233  4.604545    -0.012726   -0.052468    0.042861  
      2.975599  7.552291 10.329944    -0.012726   -0.052468   -0.042861  
      7.950181  4.680417  4.997469     0.048359    0.005381   -0.010985  
      0.772493  2.970107 10.722868     0.048359    0.005381    0.010985  
      3.588844  6.795369  4.997469    -0.048359    0.005381    0.010985  
      5.133830  0.855155 10.722868    -0.048359    0.005381   -0.010985  
      8.132399  3.031491  5.173692     0.009596    0.006056    0.006610  
      0.590274  4.619033 10.899090     0.009596    0.006056   -0.006610  
      3.771062  0.793771  5.173692    -0.009596    0.006056   -0.006610  
      4.951611  6.856753 10.899090    -0.009596    0.006056    0.006610  
      0.630904  3.881737  3.882366     0.014103   -0.176393   -0.118478  
      8.091770  3.768787  9.607764     0.014103   -0.176393    0.118478  
      4.992241  7.594049  3.882366    -0.014103   -0.176393    0.118478  
      3.730432  0.056475  9.607764    -0.014103   -0.176393   -0.118478  
      8.045811  3.792551  4.477018     0.051134   -0.011478   -0.015131  
      0.676863  3.857973 10.202416     0.051134   -0.011478    0.015131  
      3.684474  0.032711  4.477018    -0.051134   -0.011478    0.015131  
      5.038200  7.617813 10.202416    -0.051134   -0.011478   -0.015131  
      4.723729  3.820327  1.265207     0.010520    0.041920   -0.083838  
      3.998945  3.830197  6.990605     0.010520    0.041920    0.083838  
      0.362392  0.004935  1.265207    -0.010520    0.041920    0.083838  
      8.360281  7.645589  6.990605    -0.010520    0.041920   -0.083838  

 169 f  =    6.909953 THz    43.416515 2PiTHz  230.491214 cm-1    28.577279 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.093036    0.143354    0.096559  
      5.851736  4.410083  7.778322     0.093036   -0.143354    0.096559  
      7.232275  0.584821  2.052923    -0.093036   -0.143354    0.096559  
      1.490399  7.065702  7.778322     0.093036    0.143354    0.096559  
      1.178486  1.789068  2.037196    -0.084928    0.080425    0.061021  
      7.544188  5.861456  7.762595     0.084928   -0.080425    0.061021  
      5.539823  2.036194  2.037196    -0.084928   -0.080425    0.061021  
      3.182851  5.614330  7.762595     0.084928    0.080425    0.061021  
      3.887500  5.580352  0.479053     0.027466    0.021358    0.029459  
      4.835174  2.070172  6.204451    -0.027466   -0.021358    0.029459  
      8.248836  5.895434  0.479053     0.027466   -0.021358    0.029459  
      0.473837  1.755090  6.204451    -0.027466    0.021358    0.029459  
      2.199211  7.041830  0.443829     0.002449   -0.019639   -0.027977  
      6.523463  0.608693  6.169228    -0.002449    0.019639   -0.027977  
      6.560548  4.433955  0.443829     0.002449    0.019639   -0.027977  
      2.162126  3.216569  6.169228    -0.002449   -0.019639   -0.027977  
      4.959438  4.934854  3.060318     0.169148    0.068665    0.035153  
      3.763236  2.715669  8.785716    -0.169148   -0.068665    0.035153  
      0.598101  6.540931  3.060318     0.169148   -0.068665    0.035153  
      8.124573  1.109593  8.785716    -0.169148    0.068665    0.035153  
      4.399996  4.877379  5.220957    -0.083943    0.077812   -0.002495  
      4.322678  2.773144 10.946356     0.083943   -0.077812   -0.002495  
      0.038659  6.598406  5.220957    -0.083943   -0.077812   -0.002495  
      8.684015  1.052118 10.946356     0.083943    0.077812   -0.002495  
      2.372443  2.124064  1.739431    -0.041517    0.077890    0.161911  
      6.350230  5.526460  7.464830     0.041517   -0.077890    0.161911  
      6.733780  1.701198  1.739431    -0.041517   -0.077890    0.161911  
      1.988894  5.949326  7.464830     0.041517    0.077890    0.161911  
      2.811679  6.048306  0.951557    -0.007799   -0.012653   -0.007908  
      5.910995  1.602218  6.676955     0.007799    0.012653   -0.007908  
      7.173016  5.427480  0.951557    -0.007799    0.012653   -0.007908  
      1.549658  2.223044  6.676955     0.007799   -0.012653   -0.007908  
      4.707181  4.302981  4.136493    -0.065253    0.074620   -0.011251  
      4.015493  3.347543  9.861892     0.065253   -0.074620   -0.011251  
      0.345844  7.172805  4.136493    -0.065253   -0.074620   -0.011251  
      8.376830  0.477719  9.861892     0.065253    0.074620   -0.011251  
      2.988324  1.397349  1.170667     0.009844    0.008436    0.086956  
      5.734350  6.253175  6.896065    -0.009844   -0.008436    0.086956  
      7.349660  2.427913  1.170667     0.009844   -0.008436    0.086956  
      1.373013  5.222611  6.896065    -0.009844    0.008436    0.086956  
      2.377273  5.572050  1.853153    -0.009189   -0.010394   -0.010201  
      6.345400  2.078474  7.578551     0.009189    0.010394   -0.010201  
      6.738610  5.903736  1.853153    -0.009189    0.010394   -0.010201  
      1.984064  1.746788  7.578551     0.009189   -0.010394   -0.010201  
      4.762692  3.195889  4.114365    -0.071371    0.018936   -0.016088  
      3.959981  4.454636  9.839763     0.071371   -0.018936   -0.016088  
      0.401355  0.629373  4.114365    -0.071371   -0.018936   -0.016088  
      8.321318  7.021150  9.839763     0.071371    0.018936   -0.016088  
      0.716092  4.851590  3.463003     0.021445   -0.028012   -0.020673  
      8.006581  2.798934  9.188402    -0.021445    0.028012   -0.020673  
      5.077429  6.624195  3.463003     0.021445    0.028012   -0.020673  
      3.645245  1.026328  9.188402    -0.021445   -0.028012   -0.020673  
      0.741173  3.152472  3.130741    -0.017715   -0.030377   -0.024885  
      7.981501  4.498052  8.856139     0.017715    0.030377   -0.024885  
      5.102510  0.672790  3.130741    -0.017715    0.030377   -0.024885  
      3.620164  6.977734  8.856139     0.017715   -0.030377   -0.024885  
      1.385738  3.727029  4.604545     0.015895   -0.031723   -0.035514  
      7.336936  3.923495 10.329944    -0.015895    0.031723   -0.035514  
      5.747075  0.098233  4.604545     0.015895    0.031723   -0.035514  
      2.975599  7.552291 10.329944    -0.015895   -0.031723   -0.035514  
      7.950181  4.680417  4.997469     0.038290    0.003391   -0.004110  
      0.772493  2.970107 10.722868    -0.038290   -0.003391   -0.004110  
      3.588844  6.795369  4.997469     0.038290   -0.003391   -0.004110  
      5.133830  0.855155 10.722868    -0.038290    0.003391   -0.004110  
      8.132399  3.031491  5.173692     0.020153    0.003757    0.007663  
      0.590274  4.619033 10.899090    -0.020153   -0.003757    0.007663  
      3.771062  0.793771  5.173692     0.020153   -0.003757    0.007663  
      4.951611  6.856753 10.899090    -0.020153    0.003757    0.007663  
      0.630904  3.881737  3.882366     0.027704   -0.098660   -0.084550  
      8.091770  3.768787  9.607764    -0.027704    0.098660   -0.084550  
      4.992241  7.594049  3.882366     0.027704    0.098660   -0.084550  
      3.730432  0.056475  9.607764    -0.027704   -0.098660   -0.084550  
      8.045811  3.792551  4.477018     0.066019   -0.009877    0.006165  
      0.676863  3.857973 10.202416    -0.066019    0.009877    0.006165  
      3.684474  0.032711  4.477018     0.066019    0.009877    0.006165  
      5.038200  7.617813 10.202416    -0.066019   -0.009877    0.006165  
      4.723729  3.820327  1.265207     0.053190    0.184888   -0.134113  
      3.998945  3.830197  6.990605    -0.053190   -0.184888   -0.134113  
      0.362392  0.004935  1.265207     0.053190   -0.184888   -0.134113  
      8.360281  7.645589  6.990605    -0.053190    0.184888   -0.134113  

 170 f  =    6.903640 THz    43.376847 2PiTHz  230.280625 cm-1    28.551169 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.002915   -0.107818   -0.069954  
      5.851736  4.410083  7.778322     0.002915   -0.107818    0.069954  
      7.232275  0.584821  2.052923     0.002915    0.107818   -0.069954  
      1.490399  7.065702  7.778322     0.002915    0.107818    0.069954  
      1.178486  1.789068  2.037196    -0.070603    0.011128   -0.091772  
      7.544188  5.861456  7.762595    -0.070603    0.011128    0.091772  
      5.539823  2.036194  2.037196    -0.070603   -0.011128   -0.091772  
      3.182851  5.614330  7.762595    -0.070603   -0.011128    0.091772  
      3.887500  5.580352  0.479053    -0.033697   -0.029105    0.165035  
      4.835174  2.070172  6.204451    -0.033697   -0.029105   -0.165035  
      8.248836  5.895434  0.479053    -0.033697    0.029105    0.165035  
      0.473837  1.755090  6.204451    -0.033697    0.029105   -0.165035  
      2.199211  7.041830  0.443829     0.013118    0.017615    0.008260  
      6.523463  0.608693  6.169228     0.013118    0.017615   -0.008260  
      6.560548  4.433955  0.443829     0.013118   -0.017615    0.008260  
      2.162126  3.216569  6.169228     0.013118   -0.017615   -0.008260  
      4.959438  4.934854  3.060318     0.036977    0.120860   -0.085904  
      3.763236  2.715669  8.785716     0.036977    0.120860    0.085904  
      0.598101  6.540931  3.060318     0.036977   -0.120860   -0.085904  
      8.124573  1.109593  8.785716     0.036977   -0.120860    0.085904  
      4.399996  4.877379  5.220957     0.055538   -0.121477   -0.075731  
      4.322678  2.773144 10.946356     0.055538   -0.121477    0.075731  
      0.038659  6.598406  5.220957     0.055538    0.121477   -0.075731  
      8.684015  1.052118 10.946356     0.055538    0.121477    0.075731  
      2.372443  2.124064  1.739431    -0.008068   -0.097619   -0.000370  
      6.350230  5.526460  7.464830    -0.008068   -0.097619    0.000370  
      6.733780  1.701198  1.739431    -0.008068    0.097619   -0.000370  
      1.988894  5.949326  7.464830    -0.008068    0.097619    0.000370  
      2.811679  6.048306  0.951557    -0.035269    0.020480    0.079858  
      5.910995  1.602218  6.676955    -0.035269    0.020480   -0.079858  
      7.173016  5.427480  0.951557    -0.035269   -0.020480    0.079858  
      1.549658  2.223044  6.676955    -0.035269   -0.020480   -0.079858  
      4.707181  4.302981  4.136493     0.004794    0.008179   -0.135450  
      4.015493  3.347543  9.861892     0.004794    0.008179    0.135450  
      0.345844  7.172805  4.136493     0.004794   -0.008179   -0.135450  
      8.376830  0.477719  9.861892     0.004794   -0.008179    0.135450  
      2.988324  1.397349  1.170667     0.000435   -0.054608    0.037842  
      5.734350  6.253175  6.896065     0.000435   -0.054608   -0.037842  
      7.349660  2.427913  1.170667     0.000435    0.054608    0.037842  
      1.373013  5.222611  6.896065     0.000435    0.054608   -0.037842  
      2.377273  5.572050  1.853153    -0.025182    0.022288    0.024007  
      6.345400  2.078474  7.578551    -0.025182    0.022288   -0.024007  
      6.738610  5.903736  1.853153    -0.025182   -0.022288    0.024007  
      1.984064  1.746788  7.578551    -0.025182   -0.022288   -0.024007  
      4.762692  3.195889  4.114365    -0.019113    0.001733   -0.077739  
      3.959981  4.454636  9.839763    -0.019113    0.001733    0.077739  
      0.401355  0.629373  4.114365    -0.019113   -0.001733   -0.077739  
      8.321318  7.021150  9.839763    -0.019113   -0.001733    0.077739  
      0.716092  4.851590  3.463003     0.027162   -0.037220    0.025998  
      8.006581  2.798934  9.188402     0.027162   -0.037220   -0.025998  
      5.077429  6.624195  3.463003     0.027162    0.037220    0.025998  
      3.645245  1.026328  9.188402     0.027162    0.037220   -0.025998  
      0.741173  3.152472  3.130741     0.012961   -0.028146    0.026334  
      7.981501  4.498052  8.856139     0.012961   -0.028146   -0.026334  
      5.102510  0.672790  3.130741     0.012961    0.028146    0.026334  
      3.620164  6.977734  8.856139     0.012961    0.028146   -0.026334  
      1.385738  3.727029  4.604545     0.004761   -0.037256    0.042396  
      7.336936  3.923495 10.329944     0.004761   -0.037256   -0.042396  
      5.747075  0.098233  4.604545     0.004761    0.037256    0.042396  
      2.975599  7.552291 10.329944     0.004761    0.037256   -0.042396  
      7.950181  4.680417  4.997469    -0.003979   -0.006619   -0.008975  
      0.772493  2.970107 10.722868    -0.003979   -0.006619    0.008975  
      3.588844  6.795369  4.997469    -0.003979    0.006619   -0.008975  
      5.133830  0.855155 10.722868    -0.003979    0.006619    0.008975  
      8.132399  3.031491  5.173692    -0.010809   -0.006128    0.021466  
      0.590274  4.619033 10.899090    -0.010809   -0.006128   -0.021466  
      3.771062  0.793771  5.173692    -0.010809    0.006128    0.021466  
      4.951611  6.856753 10.899090    -0.010809    0.006128   -0.021466  
      0.630904  3.881737  3.882366     0.054088   -0.124026    0.113781  
      8.091770  3.768787  9.607764     0.054088   -0.124026   -0.113781  
      4.992241  7.594049  3.882366     0.054088    0.124026    0.113781  
      3.730432  0.056475  9.607764     0.054088    0.124026   -0.113781  
      8.045811  3.792551  4.477018     0.012346   -0.060641    0.034505  
      0.676863  3.857973 10.202416     0.012346   -0.060641   -0.034505  
      3.684474  0.032711  4.477018     0.012346    0.060641    0.034505  
      5.038200  7.617813 10.202416     0.012346    0.060641   -0.034505  
      4.723729  3.820327  1.265207    -0.004292   -0.222112   -0.024378  
      3.998945  3.830197  6.990605    -0.004292   -0.222112    0.024378  
      0.362392  0.004935  1.265207    -0.004292    0.222112   -0.024378  
      8.360281  7.645589  6.990605    -0.004292    0.222112    0.024378  

 171 f  =    6.822779 THz    42.868783 2PiTHz  227.583392 cm-1    28.216755 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.003905    0.057751   -0.001773  
      5.851736  4.410083  7.778322     0.003905   -0.057751   -0.001773  
      7.232275  0.584821  2.052923     0.003905    0.057751    0.001773  
      1.490399  7.065702  7.778322    -0.003905   -0.057751    0.001773  
      1.178486  1.789068  2.037196    -0.085798    0.115611    0.011811  
      7.544188  5.861456  7.762595     0.085798   -0.115611    0.011811  
      5.539823  2.036194  2.037196     0.085798    0.115611   -0.011811  
      3.182851  5.614330  7.762595    -0.085798   -0.115611   -0.011811  
      3.887500  5.580352  0.479053     0.045819    0.026230   -0.102339  
      4.835174  2.070172  6.204451    -0.045819   -0.026230   -0.102339  
      8.248836  5.895434  0.479053    -0.045819    0.026230    0.102339  
      0.473837  1.755090  6.204451     0.045819   -0.026230    0.102339  
      2.199211  7.041830  0.443829     0.019757    0.045693   -0.107803  
      6.523463  0.608693  6.169228    -0.019757   -0.045693   -0.107803  
      6.560548  4.433955  0.443829    -0.019757    0.045693    0.107803  
      2.162126  3.216569  6.169228     0.019757   -0.045693    0.107803  
      4.959438  4.934854  3.060318     0.106096   -0.086081    0.039589  
      3.763236  2.715669  8.785716    -0.106096    0.086081    0.039589  
      0.598101  6.540931  3.060318    -0.106096   -0.086081   -0.039589  
      8.124573  1.109593  8.785716     0.106096    0.086081   -0.039589  
      4.399996  4.877379  5.220957    -0.012372    0.080005    0.019007  
      4.322678  2.773144 10.946356     0.012372   -0.080005    0.019007  
      0.038659  6.598406  5.220957     0.012372    0.080005   -0.019007  
      8.684015  1.052118 10.946356    -0.012372   -0.080005   -0.019007  
      2.372443  2.124064  1.739431    -0.002819    0.004523    0.157666  
      6.350230  5.526460  7.464830     0.002819   -0.004523    0.157666  
      6.733780  1.701198  1.739431     0.002819    0.004523   -0.157666  
      1.988894  5.949326  7.464830    -0.002819   -0.004523   -0.157666  
      2.811679  6.048306  0.951557     0.062659    0.075312   -0.071937  
      5.910995  1.602218  6.676955    -0.062659   -0.075312   -0.071937  
      7.173016  5.427480  0.951557    -0.062659    0.075312    0.071937  
      1.549658  2.223044  6.676955     0.062659   -0.075312    0.071937  
      4.707181  4.302981  4.136493    -0.014389   -0.002040    0.046464  
      4.015493  3.347543  9.861892     0.014389    0.002040    0.046464  
      0.345844  7.172805  4.136493     0.014389   -0.002040   -0.046464  
      8.376830  0.477719  9.861892    -0.014389    0.002040   -0.046464  
      2.988324  1.397349  1.170667     0.016372   -0.039897    0.115792  
      5.734350  6.253175  6.896065    -0.016372    0.039897    0.115792  
      7.349660  2.427913  1.170667    -0.016372   -0.039897   -0.115792  
      1.373013  5.222611  6.896065     0.016372    0.039897   -0.115792  
      2.377273  5.572050  1.853153     0.035090    0.038215   -0.003167  
      6.345400  2.078474  7.578551    -0.035090   -0.038215   -0.003167  
      6.738610  5.903736  1.853153    -0.035090    0.038215    0.003167  
      1.984064  1.746788  7.578551     0.035090   -0.038215    0.003167  
      4.762692  3.195889  4.114365    -0.031835   -0.002166    0.030202  
      3.959981  4.454636  9.839763     0.031835    0.002166    0.030202  
      0.401355  0.629373  4.114365     0.031835   -0.002166   -0.030202  
      8.321318  7.021150  9.839763    -0.031835    0.002166   -0.030202  
      0.716092  4.851590  3.463003     0.027492   -0.015041    0.006101  
      8.006581  2.798934  9.188402    -0.027492    0.015041    0.006101  
      5.077429  6.624195  3.463003    -0.027492   -0.015041   -0.006101  
      3.645245  1.026328  9.188402     0.027492    0.015041   -0.006101  
      0.741173  3.152472  3.130741     0.011747   -0.010593    0.006441  
      7.981501  4.498052  8.856139    -0.011747    0.010593    0.006441  
      5.102510  0.672790  3.130741    -0.011747   -0.010593   -0.006441  
      3.620164  6.977734  8.856139     0.011747    0.010593   -0.006441  
      1.385738  3.727029  4.604545    -0.002246   -0.017950    0.022749  
      7.336936  3.923495 10.329944     0.002246    0.017950    0.022749  
      5.747075  0.098233  4.604545     0.002246   -0.017950   -0.022749  
      2.975599  7.552291 10.329944    -0.002246    0.017950   -0.022749  
      7.950181  4.680417  4.997469    -0.006157    0.017711   -0.030570  
      0.772493  2.970107 10.722868     0.006157   -0.017711   -0.030570  
      3.588844  6.795369  4.997469     0.006157    0.017711    0.030570  
      5.133830  0.855155 10.722868    -0.006157   -0.017711    0.030570  
      8.132399  3.031491  5.173692    -0.032482    0.018916   -0.011432  
      0.590274  4.619033 10.899090     0.032482   -0.018916   -0.011432  
      3.771062  0.793771  5.173692     0.032482    0.018916    0.011432  
      4.951611  6.856753 10.899090    -0.032482   -0.018916    0.011432  
      0.630904  3.881737  3.882366     0.047922   -0.040739    0.036926  
      8.091770  3.768787  9.607764    -0.047922    0.040739    0.036926  
      4.992241  7.594049  3.882366    -0.047922   -0.040739   -0.036926  
      3.730432  0.056475  9.607764     0.047922    0.040739   -0.036926  
      8.045811  3.792551  4.477018    -0.006180    0.045839   -0.076596  
      0.676863  3.857973 10.202416     0.006180   -0.045839   -0.076596  
      3.684474  0.032711  4.477018     0.006180    0.045839    0.076596  
      5.038200  7.617813 10.202416    -0.006180   -0.045839    0.076596  
      4.723729  3.820327  1.265207     0.267687   -0.112459   -0.082015  
      3.998945  3.830197  6.990605    -0.267687    0.112459   -0.082015  
      0.362392  0.004935  1.265207    -0.267687   -0.112459    0.082015  
      8.360281  7.645589  6.990605     0.267687    0.112459    0.082015  

 172 f  =    6.757027 THz    42.455651 2PiTHz  225.390142 cm-1    27.944826 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.071818   -0.192688   -0.174702  
      5.851736  4.410083  7.778322    -0.071818    0.192688   -0.174702  
      7.232275  0.584821  2.052923    -0.071818   -0.192688    0.174702  
      1.490399  7.065702  7.778322     0.071818    0.192688    0.174702  
      1.178486  1.789068  2.037196    -0.046031   -0.049858    0.037680  
      7.544188  5.861456  7.762595     0.046031    0.049858    0.037680  
      5.539823  2.036194  2.037196     0.046031   -0.049858   -0.037680  
      3.182851  5.614330  7.762595    -0.046031    0.049858   -0.037680  
      3.887500  5.580352  0.479053    -0.065621   -0.007715   -0.000493  
      4.835174  2.070172  6.204451     0.065621    0.007715   -0.000493  
      8.248836  5.895434  0.479053     0.065621   -0.007715    0.000493  
      0.473837  1.755090  6.204451    -0.065621    0.007715    0.000493  
      2.199211  7.041830  0.443829     0.036169    0.104810    0.101465  
      6.523463  0.608693  6.169228    -0.036169   -0.104810    0.101465  
      6.560548  4.433955  0.443829    -0.036169    0.104810   -0.101465  
      2.162126  3.216569  6.169228     0.036169   -0.104810   -0.101465  
      4.959438  4.934854  3.060318    -0.098464    0.026417   -0.007567  
      3.763236  2.715669  8.785716     0.098464   -0.026417   -0.007567  
      0.598101  6.540931  3.060318     0.098464    0.026417    0.007567  
      8.124573  1.109593  8.785716    -0.098464   -0.026417    0.007567  
      4.399996  4.877379  5.220957     0.077832    0.053643    0.043564  
      4.322678  2.773144 10.946356    -0.077832   -0.053643    0.043564  
      0.038659  6.598406  5.220957    -0.077832    0.053643   -0.043564  
      8.684015  1.052118 10.946356     0.077832   -0.053643   -0.043564  
      2.372443  2.124064  1.739431    -0.012109   -0.158730   -0.029623  
      6.350230  5.526460  7.464830     0.012109    0.158730   -0.029623  
      6.733780  1.701198  1.739431     0.012109   -0.158730    0.029623  
      1.988894  5.949326  7.464830    -0.012109    0.158730    0.029623  
      2.811679  6.048306  0.951557    -0.026559    0.035307    0.036367  
      5.910995  1.602218  6.676955     0.026559   -0.035307    0.036367  
      7.173016  5.427480  0.951557     0.026559    0.035307   -0.036367  
      1.549658  2.223044  6.676955    -0.026559   -0.035307   -0.036367  
      4.707181  4.302981  4.136493     0.055894    0.038340    0.045703  
      4.015493  3.347543  9.861892    -0.055894   -0.038340    0.045703  
      0.345844  7.172805  4.136493    -0.055894    0.038340   -0.045703  
      8.376830  0.477719  9.861892     0.055894   -0.038340   -0.045703  
      2.988324  1.397349  1.170667    -0.023740   -0.074307    0.008015  
      5.734350  6.253175  6.896065     0.023740    0.074307    0.008015  
      7.349660  2.427913  1.170667     0.023740   -0.074307   -0.008015  
      1.373013  5.222611  6.896065    -0.023740    0.074307   -0.008015  
      2.377273  5.572050  1.853153    -0.011565    0.005447    0.006295  
      6.345400  2.078474  7.578551     0.011565   -0.005447    0.006295  
      6.738610  5.903736  1.853153     0.011565    0.005447   -0.006295  
      1.984064  1.746788  7.578551    -0.011565   -0.005447   -0.006295  
      4.762692  3.195889  4.114365     0.049867    0.012376    0.023782  
      3.959981  4.454636  9.839763    -0.049867   -0.012376    0.023782  
      0.401355  0.629373  4.114365    -0.049867    0.012376   -0.023782  
      8.321318  7.021150  9.839763     0.049867   -0.012376   -0.023782  
      0.716092  4.851590  3.463003     0.009394   -0.002787    0.037096  
      8.006581  2.798934  9.188402    -0.009394    0.002787    0.037096  
      5.077429  6.624195  3.463003    -0.009394   -0.002787   -0.037096  
      3.645245  1.026328  9.188402     0.009394    0.002787   -0.037096  
      0.741173  3.152472  3.130741     0.011562    0.003170    0.024412  
      7.981501  4.498052  8.856139    -0.011562   -0.003170    0.024412  
      5.102510  0.672790  3.130741    -0.011562    0.003170   -0.024412  
      3.620164  6.977734  8.856139     0.011562   -0.003170   -0.024412  
      1.385738  3.727029  4.604545    -0.007003   -0.013393    0.040944  
      7.336936  3.923495 10.329944     0.007003    0.013393    0.040944  
      5.747075  0.098233  4.604545     0.007003   -0.013393   -0.040944  
      2.975599  7.552291 10.329944    -0.007003    0.013393   -0.040944  
      7.950181  4.680417  4.997469    -0.022587   -0.010943    0.007298  
      0.772493  2.970107 10.722868     0.022587    0.010943    0.007298  
      3.588844  6.795369  4.997469     0.022587   -0.010943   -0.007298  
      5.133830  0.855155 10.722868    -0.022587    0.010943   -0.007298  
      8.132399  3.031491  5.173692    -0.016863   -0.009556    0.011433  
      0.590274  4.619033 10.899090     0.016863    0.009556    0.011433  
      3.771062  0.793771  5.173692     0.016863   -0.009556   -0.011433  
      4.951611  6.856753 10.899090    -0.016863    0.009556   -0.011433  
      0.630904  3.881737  3.882366     0.007141   -0.017133    0.115024  
      8.091770  3.768787  9.607764    -0.007141    0.017133    0.115024  
      4.992241  7.594049  3.882366    -0.007141   -0.017133   -0.115024  
      3.730432  0.056475  9.607764     0.007141    0.017133   -0.115024  
      8.045811  3.792551  4.477018    -0.032049   -0.039047    0.036464  
      0.676863  3.857973 10.202416     0.032049    0.039047    0.036464  
      3.684474  0.032711  4.477018     0.032049   -0.039047   -0.036464  
      5.038200  7.617813 10.202416    -0.032049    0.039047   -0.036464  
      4.723729  3.820327  1.265207     0.184472    0.135488    0.045233  
      3.998945  3.830197  6.990605    -0.184472   -0.135488    0.045233  
      0.362392  0.004935  1.265207    -0.184472    0.135488   -0.045233  
      8.360281  7.645589  6.990605     0.184472   -0.135488   -0.045233  

 173 f  =    6.740528 THz    42.351986 2PiTHz  224.839804 cm-1    27.876593 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.114886    0.204940    0.035086  
      5.851736  4.410083  7.778322    -0.114886    0.204940   -0.035086  
      7.232275  0.584821  2.052923     0.114886    0.204940   -0.035086  
      1.490399  7.065702  7.778322     0.114886    0.204940    0.035086  
      1.178486  1.789068  2.037196     0.020690    0.060145   -0.058309  
      7.544188  5.861456  7.762595     0.020690    0.060145    0.058309  
      5.539823  2.036194  2.037196    -0.020690    0.060145    0.058309  
      3.182851  5.614330  7.762595    -0.020690    0.060145   -0.058309  
      3.887500  5.580352  0.479053    -0.056928   -0.048013    0.048332  
      4.835174  2.070172  6.204451    -0.056928   -0.048013   -0.048332  
      8.248836  5.895434  0.479053     0.056928   -0.048013   -0.048332  
      0.473837  1.755090  6.204451     0.056928   -0.048013    0.048332  
      2.199211  7.041830  0.443829    -0.106473   -0.134016   -0.020376  
      6.523463  0.608693  6.169228    -0.106473   -0.134016    0.020376  
      6.560548  4.433955  0.443829     0.106473   -0.134016    0.020376  
      2.162126  3.216569  6.169228     0.106473   -0.134016   -0.020376  
      4.959438  4.934854  3.060318    -0.075270   -0.039301   -0.005616  
      3.763236  2.715669  8.785716    -0.075270   -0.039301    0.005616  
      0.598101  6.540931  3.060318     0.075270   -0.039301    0.005616  
      8.124573  1.109593  8.785716     0.075270   -0.039301   -0.005616  
      4.399996  4.877379  5.220957     0.074772   -0.001823    0.019556  
      4.322678  2.773144 10.946356     0.074772   -0.001823   -0.019556  
      0.038659  6.598406  5.220957    -0.074772   -0.001823   -0.019556  
      8.684015  1.052118 10.946356    -0.074772   -0.001823    0.019556  
      2.372443  2.124064  1.739431     0.048504    0.081046    0.134370  
      6.350230  5.526460  7.464830     0.048504    0.081046   -0.134370  
      6.733780  1.701198  1.739431    -0.048504    0.081046   -0.134370  
      1.988894  5.949326  7.464830    -0.048504    0.081046    0.134370  
      2.811679  6.048306  0.951557    -0.042734   -0.051693    0.057880  
      5.910995  1.602218  6.676955    -0.042734   -0.051693   -0.057880  
      7.173016  5.427480  0.951557     0.042734   -0.051693   -0.057880  
      1.549658  2.223044  6.676955     0.042734   -0.051693    0.057880  
      4.707181  4.302981  4.136493    -0.004236   -0.025862    0.015292  
      4.015493  3.347543  9.861892    -0.004236   -0.025862   -0.015292  
      0.345844  7.172805  4.136493     0.004236   -0.025862   -0.015292  
      8.376830  0.477719  9.861892     0.004236   -0.025862    0.015292  
      2.988324  1.397349  1.170667     0.062497    0.008665    0.107882  
      5.734350  6.253175  6.896065     0.062497    0.008665   -0.107882  
      7.349660  2.427913  1.170667    -0.062497    0.008665   -0.107882  
      1.373013  5.222611  6.896065    -0.062497    0.008665    0.107882  
      2.377273  5.572050  1.853153     0.001526    0.007010    0.033600  
      6.345400  2.078474  7.578551     0.001526    0.007010   -0.033600  
      6.738610  5.903736  1.853153    -0.001526    0.007010   -0.033600  
      1.984064  1.746788  7.578551    -0.001526    0.007010    0.033600  
      4.762692  3.195889  4.114365    -0.001683   -0.007322    0.006697  
      3.959981  4.454636  9.839763    -0.001683   -0.007322   -0.006697  
      0.401355  0.629373  4.114365     0.001683   -0.007322   -0.006697  
      8.321318  7.021150  9.839763     0.001683   -0.007322    0.006697  
      0.716092  4.851590  3.463003     0.057288   -0.037521    0.029474  
      8.006581  2.798934  9.188402     0.057288   -0.037521   -0.029474  
      5.077429  6.624195  3.463003    -0.057288   -0.037521   -0.029474  
      3.645245  1.026328  9.188402    -0.057288   -0.037521    0.029474  
      0.741173  3.152472  3.130741     0.015423   -0.025004    0.019191  
      7.981501  4.498052  8.856139     0.015423   -0.025004   -0.019191  
      5.102510  0.672790  3.130741    -0.015423   -0.025004   -0.019191  
      3.620164  6.977734  8.856139    -0.015423   -0.025004    0.019191  
      1.385738  3.727029  4.604545    -0.001532   -0.056819    0.049104  
      7.336936  3.923495 10.329944    -0.001532   -0.056819   -0.049104  
      5.747075  0.098233  4.604545     0.001532   -0.056819   -0.049104  
      2.975599  7.552291 10.329944     0.001532   -0.056819    0.049104  
      7.950181  4.680417  4.997469     0.002913    0.020036   -0.034212  
      0.772493  2.970107 10.722868     0.002913    0.020036    0.034212  
      3.588844  6.795369  4.997469    -0.002913    0.020036    0.034212  
      5.133830  0.855155 10.722868    -0.002913    0.020036   -0.034212  
      8.132399  3.031491  5.173692    -0.051591    0.016283   -0.010482  
      0.590274  4.619033 10.899090    -0.051591    0.016283    0.010482  
      3.771062  0.793771  5.173692     0.051591    0.016283    0.010482  
      4.951611  6.856753 10.899090     0.051591    0.016283   -0.010482  
      0.630904  3.881737  3.882366     0.080000   -0.121917    0.101694  
      8.091770  3.768787  9.607764     0.080000   -0.121917   -0.101694  
      4.992241  7.594049  3.882366    -0.080000   -0.121917   -0.101694  
      3.730432  0.056475  9.607764    -0.080000   -0.121917    0.101694  
      8.045811  3.792551  4.477018    -0.009616    0.039205   -0.074670  
      0.676863  3.857973 10.202416    -0.009616    0.039205    0.074670  
      3.684474  0.032711  4.477018     0.009616    0.039205    0.074670  
      5.038200  7.617813 10.202416     0.009616    0.039205   -0.074670  
      4.723729  3.820327  1.265207    -0.129260    0.044758    0.089970  
      3.998945  3.830197  6.990605    -0.129260    0.044758   -0.089970  
      0.362392  0.004935  1.265207     0.129260    0.044758   -0.089970  
      8.360281  7.645589  6.990605     0.129260    0.044758    0.089970  

 174 f  =    6.620359 THz    41.596942 2PiTHz  220.831396 cm-1    27.379613 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.107758    0.118630   -0.062522  
      5.851736  4.410083  7.778322    -0.107758    0.118630    0.062522  
      7.232275  0.584821  2.052923    -0.107758   -0.118630   -0.062522  
      1.490399  7.065702  7.778322    -0.107758   -0.118630    0.062522  
      1.178486  1.789068  2.037196    -0.115165    0.109348    0.008183  
      7.544188  5.861456  7.762595    -0.115165    0.109348   -0.008183  
      5.539823  2.036194  2.037196    -0.115165   -0.109348    0.008183  
      3.182851  5.614330  7.762595    -0.115165   -0.109348   -0.008183  
      3.887500  5.580352  0.479053    -0.048210   -0.053268    0.025413  
      4.835174  2.070172  6.204451    -0.048210   -0.053268   -0.025413  
      8.248836  5.895434  0.479053    -0.048210    0.053268    0.025413  
      0.473837  1.755090  6.204451    -0.048210    0.053268   -0.025413  
      2.199211  7.041830  0.443829    -0.085075   -0.104892   -0.097665  
      6.523463  0.608693  6.169228    -0.085075   -0.104892    0.097665  
      6.560548  4.433955  0.443829    -0.085075    0.104892   -0.097665  
      2.162126  3.216569  6.169228    -0.085075    0.104892    0.097665  
      4.959438  4.934854  3.060318     0.000940    0.065832    0.047105  
      3.763236  2.715669  8.785716     0.000940    0.065832   -0.047105  
      0.598101  6.540931  3.060318     0.000940   -0.065832    0.047105  
      8.124573  1.109593  8.785716     0.000940   -0.065832   -0.047105  
      4.399996  4.877379  5.220957     0.001643    0.146026    0.057818  
      4.322678  2.773144 10.946356     0.001643    0.146026   -0.057818  
      0.038659  6.598406  5.220957     0.001643   -0.146026    0.057818  
      8.684015  1.052118 10.946356     0.001643   -0.146026   -0.057818  
      2.372443  2.124064  1.739431    -0.012200    0.000472    0.203915  
      6.350230  5.526460  7.464830    -0.012200    0.000472   -0.203915  
      6.733780  1.701198  1.739431    -0.012200   -0.000472    0.203915  
      1.988894  5.949326  7.464830    -0.012200   -0.000472   -0.203915  
      2.811679  6.048306  0.951557    -0.023341   -0.017563    0.015003  
      5.910995  1.602218  6.676955    -0.023341   -0.017563   -0.015003  
      7.173016  5.427480  0.951557    -0.023341    0.017563    0.015003  
      1.549658  2.223044  6.676955    -0.023341    0.017563   -0.015003  
      4.707181  4.302981  4.136493    -0.005117    0.098298    0.059299  
      4.015493  3.347543  9.861892    -0.005117    0.098298   -0.059299  
      0.345844  7.172805  4.136493    -0.005117   -0.098298    0.059299  
      8.376830  0.477719  9.861892    -0.005117   -0.098298   -0.059299  
      2.988324  1.397349  1.170667     0.035797   -0.054074    0.168811  
      5.734350  6.253175  6.896065     0.035797   -0.054074   -0.168811  
      7.349660  2.427913  1.170667     0.035797    0.054074    0.168811  
      1.373013  5.222611  6.896065     0.035797    0.054074   -0.168811  
      2.377273  5.572050  1.853153     0.008557    0.025359    0.027243  
      6.345400  2.078474  7.578551     0.008557    0.025359   -0.027243  
      6.738610  5.903736  1.853153     0.008557   -0.025359    0.027243  
      1.984064  1.746788  7.578551     0.008557   -0.025359   -0.027243  
      4.762692  3.195889  4.114365    -0.005215    0.027562    0.027689  
      3.959981  4.454636  9.839763    -0.005215    0.027562   -0.027689  
      0.401355  0.629373  4.114365    -0.005215   -0.027562    0.027689  
      8.321318  7.021150  9.839763    -0.005215   -0.027562   -0.027689  
      0.716092  4.851590  3.463003     0.017222    0.001399    0.007350  
      8.006581  2.798934  9.188402     0.017222    0.001399   -0.007350  
      5.077429  6.624195  3.463003     0.017222   -0.001399    0.007350  
      3.645245  1.026328  9.188402     0.017222   -0.001399   -0.007350  
      0.741173  3.152472  3.130741     0.010017    0.006447    0.002716  
      7.981501  4.498052  8.856139     0.010017    0.006447   -0.002716  
      5.102510  0.672790  3.130741     0.010017   -0.006447    0.002716  
      3.620164  6.977734  8.856139     0.010017   -0.006447   -0.002716  
      1.385738  3.727029  4.604545     0.009291    0.001384    0.012982  
      7.336936  3.923495 10.329944     0.009291    0.001384   -0.012982  
      5.747075  0.098233  4.604545     0.009291   -0.001384    0.012982  
      2.975599  7.552291 10.329944     0.009291   -0.001384   -0.012982  
      7.950181  4.680417  4.997469     0.009436    0.005591   -0.004091  
      0.772493  2.970107 10.722868     0.009436    0.005591    0.004091  
      3.588844  6.795369  4.997469     0.009436   -0.005591   -0.004091  
      5.133830  0.855155 10.722868     0.009436   -0.005591    0.004091  
      8.132399  3.031491  5.173692     0.010490    0.006314    0.004466  
      0.590274  4.619033 10.899090     0.010490    0.006314   -0.004466  
      3.771062  0.793771  5.173692     0.010490   -0.006314    0.004466  
      4.951611  6.856753 10.899090     0.010490   -0.006314   -0.004466  
      0.630904  3.881737  3.882366     0.054622    0.006943    0.028940  
      8.091770  3.768787  9.607764     0.054622    0.006943   -0.028940  
      4.992241  7.594049  3.882366     0.054622   -0.006943    0.028940  
      3.730432  0.056475  9.607764     0.054622   -0.006943   -0.028940  
      8.045811  3.792551  4.477018     0.044932    0.011565    0.001423  
      0.676863  3.857973 10.202416     0.044932    0.011565   -0.001423  
      3.684474  0.032711  4.477018     0.044932   -0.011565    0.001423  
      5.038200  7.617813 10.202416     0.044932   -0.011565   -0.001423  
      4.723729  3.820327  1.265207     0.169596   -0.032575    0.040849  
      3.998945  3.830197  6.990605     0.169596   -0.032575   -0.040849  
      0.362392  0.004935  1.265207     0.169596    0.032575    0.040849  
      8.360281  7.645589  6.990605     0.169596    0.032575   -0.040849  

 175 f  =    6.506806 THz    40.883466 2PiTHz  217.043668 cm-1    26.909995 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.112692   -0.006243   -0.026325  
      5.851736  4.410083  7.778322     0.112692    0.006243   -0.026325  
      7.232275  0.584821  2.052923     0.112692   -0.006243    0.026325  
      1.490399  7.065702  7.778322    -0.112692    0.006243    0.026325  
      1.178486  1.789068  2.037196    -0.170970    0.034282    0.139135  
      7.544188  5.861456  7.762595     0.170970   -0.034282    0.139135  
      5.539823  2.036194  2.037196     0.170970    0.034282   -0.139135  
      3.182851  5.614330  7.762595    -0.170970   -0.034282   -0.139135  
      3.887500  5.580352  0.479053    -0.046536   -0.023266   -0.079405  
      4.835174  2.070172  6.204451     0.046536    0.023266   -0.079405  
      8.248836  5.895434  0.479053     0.046536   -0.023266    0.079405  
      0.473837  1.755090  6.204451    -0.046536    0.023266    0.079405  
      2.199211  7.041830  0.443829    -0.076603   -0.061149    0.011149  
      6.523463  0.608693  6.169228     0.076603    0.061149    0.011149  
      6.560548  4.433955  0.443829     0.076603   -0.061149   -0.011149  
      2.162126  3.216569  6.169228    -0.076603    0.061149   -0.011149  
      4.959438  4.934854  3.060318    -0.094409   -0.029540   -0.024166  
      3.763236  2.715669  8.785716     0.094409    0.029540   -0.024166  
      0.598101  6.540931  3.060318     0.094409   -0.029540    0.024166  
      8.124573  1.109593  8.785716    -0.094409    0.029540    0.024166  
      4.399996  4.877379  5.220957     0.031354   -0.157843   -0.009418  
      4.322678  2.773144 10.946356    -0.031354    0.157843   -0.009418  
      0.038659  6.598406  5.220957    -0.031354   -0.157843    0.009418  
      8.684015  1.052118 10.946356     0.031354    0.157843    0.009418  
      2.372443  2.124064  1.739431    -0.144988   -0.005623    0.068271  
      6.350230  5.526460  7.464830     0.144988    0.005623    0.068271  
      6.733780  1.701198  1.739431     0.144988   -0.005623   -0.068271  
      1.988894  5.949326  7.464830    -0.144988    0.005623   -0.068271  
      2.811679  6.048306  0.951557    -0.001267   -0.020768    0.011601  
      5.910995  1.602218  6.676955     0.001267    0.020768    0.011601  
      7.173016  5.427480  0.951557     0.001267   -0.020768   -0.011601  
      1.549658  2.223044  6.676955    -0.001267    0.020768   -0.011601  
      4.707181  4.302981  4.136493     0.009185   -0.089530   -0.029770  
      4.015493  3.347543  9.861892    -0.009185    0.089530   -0.029770  
      0.345844  7.172805  4.136493    -0.009185   -0.089530    0.029770  
      8.376830  0.477719  9.861892     0.009185    0.089530    0.029770  
      2.988324  1.397349  1.170667    -0.051190   -0.017412    0.028518  
      5.734350  6.253175  6.896065     0.051190    0.017412    0.028518  
      7.349660  2.427913  1.170667     0.051190   -0.017412   -0.028518  
      1.373013  5.222611  6.896065    -0.051190    0.017412   -0.028518  
      2.377273  5.572050  1.853153     0.025112    0.008028    0.022157  
      6.345400  2.078474  7.578551    -0.025112   -0.008028    0.022157  
      6.738610  5.903736  1.853153    -0.025112    0.008028   -0.022157  
      1.984064  1.746788  7.578551     0.025112   -0.008028   -0.022157  
      4.762692  3.195889  4.114365     0.021876   -0.024538   -0.020472  
      3.959981  4.454636  9.839763    -0.021876    0.024538   -0.020472  
      0.401355  0.629373  4.114365    -0.021876   -0.024538    0.020472  
      8.321318  7.021150  9.839763     0.021876    0.024538    0.020472  
      0.716092  4.851590  3.463003    -0.019881    0.017895   -0.046012  
      8.006581  2.798934  9.188402     0.019881   -0.017895   -0.046012  
      5.077429  6.624195  3.463003     0.019881    0.017895    0.046012  
      3.645245  1.026328  9.188402    -0.019881   -0.017895    0.046012  
      0.741173  3.152472  3.130741    -0.015455    0.006134   -0.044906  
      7.981501  4.498052  8.856139     0.015455   -0.006134   -0.044906  
      5.102510  0.672790  3.130741     0.015455    0.006134    0.044906  
      3.620164  6.977734  8.856139    -0.015455   -0.006134    0.044906  
      1.385738  3.727029  4.604545     0.026942    0.025700   -0.075216  
      7.336936  3.923495 10.329944    -0.026942   -0.025700   -0.075216  
      5.747075  0.098233  4.604545    -0.026942    0.025700    0.075216  
      2.975599  7.552291 10.329944     0.026942   -0.025700    0.075216  
      7.950181  4.680417  4.997469     0.040458   -0.016231    0.019946  
      0.772493  2.970107 10.722868    -0.040458    0.016231    0.019946  
      3.588844  6.795369  4.997469    -0.040458   -0.016231   -0.019946  
      5.133830  0.855155 10.722868     0.040458    0.016231   -0.019946  
      8.132399  3.031491  5.173692     0.069521   -0.015577   -0.001366  
      0.590274  4.619033 10.899090    -0.069521    0.015577   -0.001366  
      3.771062  0.793771  5.173692    -0.069521   -0.015577    0.001366  
      4.951611  6.856753 10.899090     0.069521    0.015577    0.001366  
      0.630904  3.881737  3.882366     0.011430    0.048985   -0.176826  
      8.091770  3.768787  9.607764    -0.011430   -0.048985   -0.176826  
      4.992241  7.594049  3.882366    -0.011430    0.048985    0.176826  
      3.730432  0.056475  9.607764     0.011430   -0.048985    0.176826  
      8.045811  3.792551  4.477018     0.116123   -0.037571    0.029474  
      0.676863  3.857973 10.202416    -0.116123    0.037571    0.029474  
      3.684474  0.032711  4.477018    -0.116123   -0.037571   -0.029474  
      5.038200  7.617813 10.202416     0.116123    0.037571   -0.029474  
      4.723729  3.820327  1.265207     0.087965    0.028541    0.111149  
      3.998945  3.830197  6.990605    -0.087965   -0.028541    0.111149  
      0.362392  0.004935  1.265207    -0.087965    0.028541   -0.111149  
      8.360281  7.645589  6.990605     0.087965   -0.028541   -0.111149  

 176 f  =    6.495841 THz    40.814575 2PiTHz  216.677936 cm-1    26.864650 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.031890    0.029583    0.046569  
      5.851736  4.410083  7.778322     0.031890    0.029583   -0.046569  
      7.232275  0.584821  2.052923     0.031890   -0.029583    0.046569  
      1.490399  7.065702  7.778322     0.031890   -0.029583   -0.046569  
      1.178486  1.789068  2.037196     0.005356    0.055288    0.005824  
      7.544188  5.861456  7.762595     0.005356    0.055288   -0.005824  
      5.539823  2.036194  2.037196     0.005356   -0.055288    0.005824  
      3.182851  5.614330  7.762595     0.005356   -0.055288   -0.005824  
      3.887500  5.580352  0.479053     0.012404    0.069991    0.050890  
      4.835174  2.070172  6.204451     0.012404    0.069991   -0.050890  
      8.248836  5.895434  0.479053     0.012404   -0.069991    0.050890  
      0.473837  1.755090  6.204451     0.012404   -0.069991   -0.050890  
      2.199211  7.041830  0.443829    -0.150557   -0.150526   -0.022139  
      6.523463  0.608693  6.169228    -0.150557   -0.150526    0.022139  
      6.560548  4.433955  0.443829    -0.150557    0.150526   -0.022139  
      2.162126  3.216569  6.169228    -0.150557    0.150526    0.022139  
      4.959438  4.934854  3.060318    -0.096976    0.045158   -0.151852  
      3.763236  2.715669  8.785716    -0.096976    0.045158    0.151852  
      0.598101  6.540931  3.060318    -0.096976   -0.045158   -0.151852  
      8.124573  1.109593  8.785716    -0.096976   -0.045158    0.151852  
      4.399996  4.877379  5.220957     0.105493   -0.046658   -0.114650  
      4.322678  2.773144 10.946356     0.105493   -0.046658    0.114650  
      0.038659  6.598406  5.220957     0.105493    0.046658   -0.114650  
      8.684015  1.052118 10.946356     0.105493    0.046658    0.114650  
      2.372443  2.124064  1.739431    -0.013624    0.068033   -0.038864  
      6.350230  5.526460  7.464830    -0.013624    0.068033    0.038864  
      6.733780  1.701198  1.739431    -0.013624   -0.068033   -0.038864  
      1.988894  5.949326  7.464830    -0.013624   -0.068033    0.038864  
      2.811679  6.048306  0.951557    -0.027729   -0.043244    0.033725  
      5.910995  1.602218  6.676955    -0.027729   -0.043244   -0.033725  
      7.173016  5.427480  0.951557    -0.027729    0.043244    0.033725  
      1.549658  2.223044  6.676955    -0.027729    0.043244   -0.033725  
      4.707181  4.302981  4.136493    -0.079156   -0.009823   -0.152187  
      4.015493  3.347543  9.861892    -0.079156   -0.009823    0.152187  
      0.345844  7.172805  4.136493    -0.079156    0.009823   -0.152187  
      8.376830  0.477719  9.861892    -0.079156    0.009823    0.152187  
      2.988324  1.397349  1.170667    -0.015802    0.033218   -0.042823  
      5.734350  6.253175  6.896065    -0.015802    0.033218    0.042823  
      7.349660  2.427913  1.170667    -0.015802   -0.033218   -0.042823  
      1.373013  5.222611  6.896065    -0.015802   -0.033218    0.042823  
      2.377273  5.572050  1.853153     0.006199   -0.012609    0.016219  
      6.345400  2.078474  7.578551     0.006199   -0.012609   -0.016219  
      6.738610  5.903736  1.853153     0.006199    0.012609    0.016219  
      1.984064  1.746788  7.578551     0.006199    0.012609   -0.016219  
      4.762692  3.195889  4.114365    -0.063182   -0.004022   -0.071190  
      3.959981  4.454636  9.839763    -0.063182   -0.004022    0.071190  
      0.401355  0.629373  4.114365    -0.063182    0.004022   -0.071190  
      8.321318  7.021150  9.839763    -0.063182    0.004022    0.071190  
      0.716092  4.851590  3.463003    -0.037179    0.011096   -0.050538  
      8.006581  2.798934  9.188402    -0.037179    0.011096    0.050538  
      5.077429  6.624195  3.463003    -0.037179   -0.011096   -0.050538  
      3.645245  1.026328  9.188402    -0.037179   -0.011096    0.050538  
      0.741173  3.152472  3.130741    -0.020671    0.000378   -0.036609  
      7.981501  4.498052  8.856139    -0.020671    0.000378    0.036609  
      5.102510  0.672790  3.130741    -0.020671   -0.000378   -0.036609  
      3.620164  6.977734  8.856139    -0.020671   -0.000378    0.036609  
      1.385738  3.727029  4.604545     0.012785    0.031016   -0.067200  
      7.336936  3.923495 10.329944     0.012785    0.031016    0.067200  
      5.747075  0.098233  4.604545     0.012785   -0.031016   -0.067200  
      2.975599  7.552291 10.329944     0.012785   -0.031016    0.067200  
      7.950181  4.680417  4.997469     0.028112   -0.017229    0.027125  
      0.772493  2.970107 10.722868     0.028112   -0.017229   -0.027125  
      3.588844  6.795369  4.997469     0.028112    0.017229    0.027125  
      5.133830  0.855155 10.722868     0.028112    0.017229   -0.027125  
      8.132399  3.031491  5.173692     0.052850   -0.017476   -0.000866  
      0.590274  4.619033 10.899090     0.052850   -0.017476    0.000866  
      3.771062  0.793771  5.173692     0.052850    0.017476   -0.000866  
      4.951611  6.856753 10.899090     0.052850    0.017476    0.000866  
      0.630904  3.881737  3.882366    -0.039278    0.040565   -0.162656  
      8.091770  3.768787  9.607764    -0.039278    0.040565    0.162656  
      4.992241  7.594049  3.882366    -0.039278   -0.040565   -0.162656  
      3.730432  0.056475  9.607764    -0.039278   -0.040565    0.162656  
      8.045811  3.792551  4.477018     0.062358   -0.032674    0.042650  
      0.676863  3.857973 10.202416     0.062358   -0.032674   -0.042650  
      3.684474  0.032711  4.477018     0.062358    0.032674    0.042650  
      5.038200  7.617813 10.202416     0.062358    0.032674   -0.042650  
      4.723729  3.820327  1.265207     0.112007    0.076600    0.069548  
      3.998945  3.830197  6.990605     0.112007    0.076600   -0.069548  
      0.362392  0.004935  1.265207     0.112007   -0.076600    0.069548  
      8.360281  7.645589  6.990605     0.112007   -0.076600   -0.069548  

 177 f  =    6.471347 THz    40.660672 2PiTHz  215.860893 cm-1    26.763349 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.074095   -0.057912    0.100933  
      5.851736  4.410083  7.778322     0.074095   -0.057912   -0.100933  
      7.232275  0.584821  2.052923     0.074095    0.057912    0.100933  
      1.490399  7.065702  7.778322     0.074095    0.057912   -0.100933  
      1.178486  1.789068  2.037196    -0.043178    0.073850    0.060191  
      7.544188  5.861456  7.762595    -0.043178    0.073850   -0.060191  
      5.539823  2.036194  2.037196    -0.043178   -0.073850    0.060191  
      3.182851  5.614330  7.762595    -0.043178   -0.073850   -0.060191  
      3.887500  5.580352  0.479053     0.088142    0.100897    0.039651  
      4.835174  2.070172  6.204451     0.088142    0.100897   -0.039651  
      8.248836  5.895434  0.479053     0.088142   -0.100897    0.039651  
      0.473837  1.755090  6.204451     0.088142   -0.100897   -0.039651  
      2.199211  7.041830  0.443829    -0.013472    0.000503   -0.132909  
      6.523463  0.608693  6.169228    -0.013472    0.000503    0.132909  
      6.560548  4.433955  0.443829    -0.013472   -0.000503   -0.132909  
      2.162126  3.216569  6.169228    -0.013472   -0.000503    0.132909  
      4.959438  4.934854  3.060318    -0.221343    0.040079   -0.014923  
      3.763236  2.715669  8.785716    -0.221343    0.040079    0.014923  
      0.598101  6.540931  3.060318    -0.221343   -0.040079   -0.014923  
      8.124573  1.109593  8.785716    -0.221343   -0.040079    0.014923  
      4.399996  4.877379  5.220957     0.064000    0.026247    0.068392  
      4.322678  2.773144 10.946356     0.064000    0.026247   -0.068392  
      0.038659  6.598406  5.220957     0.064000   -0.026247    0.068392  
      8.684015  1.052118 10.946356     0.064000   -0.026247   -0.068392  
      2.372443  2.124064  1.739431    -0.037570    0.021070    0.001034  
      6.350230  5.526460  7.464830    -0.037570    0.021070   -0.001034  
      6.733780  1.701198  1.739431    -0.037570   -0.021070    0.001034  
      1.988894  5.949326  7.464830    -0.037570   -0.021070   -0.001034  
      2.811679  6.048306  0.951557     0.027946    0.053934   -0.044855  
      5.910995  1.602218  6.676955     0.027946    0.053934    0.044855  
      7.173016  5.427480  0.951557     0.027946   -0.053934   -0.044855  
      1.549658  2.223044  6.676955     0.027946   -0.053934    0.044855  
      4.707181  4.302981  4.136493     0.079196    0.037878    0.058229  
      4.015493  3.347543  9.861892     0.079196    0.037878   -0.058229  
      0.345844  7.172805  4.136493     0.079196   -0.037878    0.058229  
      8.376830  0.477719  9.861892     0.079196   -0.037878   -0.058229  
      2.988324  1.397349  1.170667    -0.036645    0.011455   -0.035308  
      5.734350  6.253175  6.896065    -0.036645    0.011455    0.035308  
      7.349660  2.427913  1.170667    -0.036645   -0.011455   -0.035308  
      1.373013  5.222611  6.896065    -0.036645   -0.011455    0.035308  
      2.377273  5.572050  1.853153     0.002035    0.020710   -0.012411  
      6.345400  2.078474  7.578551     0.002035    0.020710    0.012411  
      6.738610  5.903736  1.853153     0.002035   -0.020710   -0.012411  
      1.984064  1.746788  7.578551     0.002035   -0.020710    0.012411  
      4.762692  3.195889  4.114365     0.099635    0.014655    0.032018  
      3.959981  4.454636  9.839763     0.099635    0.014655   -0.032018  
      0.401355  0.629373  4.114365     0.099635   -0.014655    0.032018  
      8.321318  7.021150  9.839763     0.099635   -0.014655   -0.032018  
      0.716092  4.851590  3.463003    -0.024613    0.037398   -0.006258  
      8.006581  2.798934  9.188402    -0.024613    0.037398    0.006258  
      5.077429  6.624195  3.463003    -0.024613   -0.037398   -0.006258  
      3.645245  1.026328  9.188402    -0.024613   -0.037398    0.006258  
      0.741173  3.152472  3.130741     0.026168    0.030559    0.004743  
      7.981501  4.498052  8.856139     0.026168    0.030559   -0.004743  
      5.102510  0.672790  3.130741     0.026168   -0.030559    0.004743  
      3.620164  6.977734  8.856139     0.026168   -0.030559   -0.004743  
      1.385738  3.727029  4.604545     0.004440    0.052313    0.000641  
      7.336936  3.923495 10.329944     0.004440    0.052313   -0.000641  
      5.747075  0.098233  4.604545     0.004440   -0.052313    0.000641  
      2.975599  7.552291 10.329944     0.004440   -0.052313   -0.000641  
      7.950181  4.680417  4.997469    -0.016535   -0.018132    0.006508  
      0.772493  2.970107 10.722868    -0.016535   -0.018132   -0.006508  
      3.588844  6.795369  4.997469    -0.016535    0.018132    0.006508  
      5.133830  0.855155 10.722868    -0.016535    0.018132   -0.006508  
      8.132399  3.031491  5.173692     0.009806   -0.018831   -0.029923  
      0.590274  4.619033 10.899090     0.009806   -0.018831    0.029923  
      3.771062  0.793771  5.173692     0.009806    0.018831   -0.029923  
      4.951611  6.856753 10.899090     0.009806    0.018831    0.029923  
      0.630904  3.881737  3.882366     0.022308    0.124625   -0.003664  
      8.091770  3.768787  9.607764     0.022308    0.124625    0.003664  
      4.992241  7.594049  3.882366     0.022308   -0.124625   -0.003664  
      3.730432  0.056475  9.607764     0.022308   -0.124625    0.003664  
      8.045811  3.792551  4.477018     0.016792   -0.016734   -0.047544  
      0.676863  3.857973 10.202416     0.016792   -0.016734    0.047544  
      3.684474  0.032711  4.477018     0.016792    0.016734   -0.047544  
      5.038200  7.617813 10.202416     0.016792    0.016734    0.047544  
      4.723729  3.820327  1.265207    -0.053323   -0.202649   -0.134305  
      3.998945  3.830197  6.990605    -0.053323   -0.202649    0.134305  
      0.362392  0.004935  1.265207    -0.053323    0.202649   -0.134305  
      8.360281  7.645589  6.990605    -0.053323    0.202649    0.134305  

 178 f  =    6.398534 THz    40.203173 2PiTHz  213.432106 cm-1    26.462218 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.007996    0.004673   -0.146628  
      5.851736  4.410083  7.778322    -0.007996   -0.004673   -0.146628  
      7.232275  0.584821  2.052923     0.007996   -0.004673   -0.146628  
      1.490399  7.065702  7.778322    -0.007996    0.004673   -0.146628  
      1.178486  1.789068  2.037196    -0.035081    0.079381   -0.161773  
      7.544188  5.861456  7.762595     0.035081   -0.079381   -0.161773  
      5.539823  2.036194  2.037196    -0.035081   -0.079381   -0.161773  
      3.182851  5.614330  7.762595     0.035081    0.079381   -0.161773  
      3.887500  5.580352  0.479053    -0.028424    0.011578    0.106105  
      4.835174  2.070172  6.204451     0.028424   -0.011578    0.106105  
      8.248836  5.895434  0.479053    -0.028424   -0.011578    0.106105  
      0.473837  1.755090  6.204451     0.028424    0.011578    0.106105  
      2.199211  7.041830  0.443829    -0.066225   -0.049213    0.061477  
      6.523463  0.608693  6.169228     0.066225    0.049213    0.061477  
      6.560548  4.433955  0.443829    -0.066225    0.049213    0.061477  
      2.162126  3.216569  6.169228     0.066225   -0.049213    0.061477  
      4.959438  4.934854  3.060318    -0.031115    0.065891    0.007415  
      3.763236  2.715669  8.785716     0.031115   -0.065891    0.007415  
      0.598101  6.540931  3.060318    -0.031115   -0.065891    0.007415  
      8.124573  1.109593  8.785716     0.031115    0.065891    0.007415  
      4.399996  4.877379  5.220957    -0.055782    0.107215    0.003992  
      4.322678  2.773144 10.946356     0.055782   -0.107215    0.003992  
      0.038659  6.598406  5.220957    -0.055782   -0.107215    0.003992  
      8.684015  1.052118 10.946356     0.055782    0.107215    0.003992  
      2.372443  2.124064  1.739431     0.084500   -0.101154    0.134094  
      6.350230  5.526460  7.464830    -0.084500    0.101154    0.134094  
      6.733780  1.701198  1.739431     0.084500    0.101154    0.134094  
      1.988894  5.949326  7.464830    -0.084500   -0.101154    0.134094  
      2.811679  6.048306  0.951557    -0.036766   -0.018465    0.083293  
      5.910995  1.602218  6.676955     0.036766    0.018465    0.083293  
      7.173016  5.427480  0.951557    -0.036766    0.018465    0.083293  
      1.549658  2.223044  6.676955     0.036766   -0.018465    0.083293  
      4.707181  4.302981  4.136493     0.012520    0.081956    0.024627  
      4.015493  3.347543  9.861892    -0.012520   -0.081956    0.024627  
      0.345844  7.172805  4.136493     0.012520   -0.081956    0.024627  
      8.376830  0.477719  9.861892    -0.012520    0.081956    0.024627  
      2.988324  1.397349  1.170667     0.069384   -0.095378    0.172197  
      5.734350  6.253175  6.896065    -0.069384    0.095378    0.172197  
      7.349660  2.427913  1.170667     0.069384    0.095378    0.172197  
      1.373013  5.222611  6.896065    -0.069384   -0.095378    0.172197  
      2.377273  5.572050  1.853153    -0.009614   -0.002622    0.025131  
      6.345400  2.078474  7.578551     0.009614    0.002622    0.025131  
      6.738610  5.903736  1.853153    -0.009614    0.002622    0.025131  
      1.984064  1.746788  7.578551     0.009614   -0.002622    0.025131  
      4.762692  3.195889  4.114365     0.027895    0.023860    0.020783  
      3.959981  4.454636  9.839763    -0.027895   -0.023860    0.020783  
      0.401355  0.629373  4.114365     0.027895   -0.023860    0.020783  
      8.321318  7.021150  9.839763    -0.027895    0.023860    0.020783  
      0.716092  4.851590  3.463003     0.011241    0.011636    0.009236  
      8.006581  2.798934  9.188402    -0.011241   -0.011636    0.009236  
      5.077429  6.624195  3.463003     0.011241   -0.011636    0.009236  
      3.645245  1.026328  9.188402    -0.011241    0.011636    0.009236  
      0.741173  3.152472  3.130741    -0.015491    0.019127   -0.001340  
      7.981501  4.498052  8.856139     0.015491   -0.019127   -0.001340  
      5.102510  0.672790  3.130741    -0.015491   -0.019127   -0.001340  
      3.620164  6.977734  8.856139     0.015491    0.019127   -0.001340  
      1.385738  3.727029  4.604545    -0.017189   -0.007319    0.014299  
      7.336936  3.923495 10.329944     0.017189    0.007319    0.014299  
      5.747075  0.098233  4.604545    -0.017189    0.007319    0.014299  
      2.975599  7.552291 10.329944     0.017189   -0.007319    0.014299  
      7.950181  4.680417  4.997469    -0.001386    0.045793   -0.014482  
      0.772493  2.970107 10.722868     0.001386   -0.045793   -0.014482  
      3.588844  6.795369  4.997469    -0.001386   -0.045793   -0.014482  
      5.133830  0.855155 10.722868     0.001386    0.045793   -0.014482  
      8.132399  3.031491  5.173692    -0.045669    0.042573   -0.006157  
      0.590274  4.619033 10.899090     0.045669   -0.042573   -0.006157  
      3.771062  0.793771  5.173692    -0.045669   -0.042573   -0.006157  
      4.951611  6.856753 10.899090     0.045669    0.042573   -0.006157  
      0.630904  3.881737  3.882366    -0.026143    0.037952    0.026971  
      8.091770  3.768787  9.607764     0.026143   -0.037952    0.026971  
      4.992241  7.594049  3.882366    -0.026143   -0.037952    0.026971  
      3.730432  0.056475  9.607764     0.026143    0.037952    0.026971  
      8.045811  3.792551  4.477018    -0.064385    0.151534   -0.038584  
      0.676863  3.857973 10.202416     0.064385   -0.151534   -0.038584  
      3.684474  0.032711  4.477018    -0.064385   -0.151534   -0.038584  
      5.038200  7.617813 10.202416     0.064385    0.151534   -0.038584  
      4.723729  3.820327  1.265207    -0.026556   -0.105267   -0.058418  
      3.998945  3.830197  6.990605     0.026556    0.105267   -0.058418  
      0.362392  0.004935  1.265207    -0.026556    0.105267   -0.058418  
      8.360281  7.645589  6.990605     0.026556   -0.105267   -0.058418  

 179 f  =    6.389831 THz    40.148495 2PiTHz  213.141826 cm-1    26.426228 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.057602   -0.058566    0.067518  
      5.851736  4.410083  7.778322     0.057602   -0.058566   -0.067518  
      7.232275  0.584821  2.052923    -0.057602   -0.058566   -0.067518  
      1.490399  7.065702  7.778322    -0.057602   -0.058566    0.067518  
      1.178486  1.789068  2.037196     0.144228   -0.132162   -0.120647  
      7.544188  5.861456  7.762595     0.144228   -0.132162    0.120647  
      5.539823  2.036194  2.037196    -0.144228   -0.132162    0.120647  
      3.182851  5.614330  7.762595    -0.144228   -0.132162   -0.120647  
      3.887500  5.580352  0.479053     0.026997    0.082285   -0.028410  
      4.835174  2.070172  6.204451     0.026997    0.082285    0.028410  
      8.248836  5.895434  0.479053    -0.026997    0.082285    0.028410  
      0.473837  1.755090  6.204451    -0.026997    0.082285   -0.028410  
      2.199211  7.041830  0.443829     0.060321    0.110270   -0.007639  
      6.523463  0.608693  6.169228     0.060321    0.110270    0.007639  
      6.560548  4.433955  0.443829    -0.060321    0.110270    0.007639  
      2.162126  3.216569  6.169228    -0.060321    0.110270   -0.007639  
      4.959438  4.934854  3.060318    -0.179731    0.031893   -0.087544  
      3.763236  2.715669  8.785716    -0.179731    0.031893    0.087544  
      0.598101  6.540931  3.060318     0.179731    0.031893    0.087544  
      8.124573  1.109593  8.785716     0.179731    0.031893   -0.087544  
      4.399996  4.877379  5.220957    -0.007989    0.001501   -0.056741  
      4.322678  2.773144 10.946356    -0.007989    0.001501    0.056741  
      0.038659  6.598406  5.220957     0.007989    0.001501    0.056741  
      8.684015  1.052118 10.946356     0.007989    0.001501   -0.056741  
      2.372443  2.124064  1.739431     0.090372   -0.019832   -0.119592  
      6.350230  5.526460  7.464830     0.090372   -0.019832    0.119592  
      6.733780  1.701198  1.739431    -0.090372   -0.019832    0.119592  
      1.988894  5.949326  7.464830    -0.090372   -0.019832   -0.119592  
      2.811679  6.048306  0.951557     0.028412    0.070032   -0.023550  
      5.910995  1.602218  6.676955     0.028412    0.070032    0.023550  
      7.173016  5.427480  0.951557    -0.028412    0.070032    0.023550  
      1.549658  2.223044  6.676955    -0.028412    0.070032   -0.023550  
      4.707181  4.302981  4.136493     0.032143    0.010317   -0.034471  
      4.015493  3.347543  9.861892     0.032143    0.010317    0.034471  
      0.345844  7.172805  4.136493    -0.032143    0.010317    0.034471  
      8.376830  0.477719  9.861892    -0.032143    0.010317   -0.034471  
      2.988324  1.397349  1.170667     0.026461    0.031978   -0.079802  
      5.734350  6.253175  6.896065     0.026461    0.031978    0.079802  
      7.349660  2.427913  1.170667    -0.026461    0.031978    0.079802  
      1.373013  5.222611  6.896065    -0.026461    0.031978   -0.079802  
      2.377273  5.572050  1.853153     0.000729    0.016446   -0.012263  
      6.345400  2.078474  7.578551     0.000729    0.016446    0.012263  
      6.738610  5.903736  1.853153    -0.000729    0.016446    0.012263  
      1.984064  1.746788  7.578551    -0.000729    0.016446   -0.012263  
      4.762692  3.195889  4.114365     0.070470    0.006248   -0.001838  
      3.959981  4.454636  9.839763     0.070470    0.006248    0.001838  
      0.401355  0.629373  4.114365    -0.070470    0.006248    0.001838  
      8.321318  7.021150  9.839763    -0.070470    0.006248   -0.001838  
      0.716092  4.851590  3.463003     0.030944   -0.039750    0.035191  
      8.006581  2.798934  9.188402     0.030944   -0.039750   -0.035191  
      5.077429  6.624195  3.463003    -0.030944   -0.039750   -0.035191  
      3.645245  1.026328  9.188402    -0.030944   -0.039750    0.035191  
      0.741173  3.152472  3.130741     0.005919   -0.032227    0.033271  
      7.981501  4.498052  8.856139     0.005919   -0.032227   -0.033271  
      5.102510  0.672790  3.130741    -0.005919   -0.032227   -0.033271  
      3.620164  6.977734  8.856139    -0.005919   -0.032227    0.033271  
      1.385738  3.727029  4.604545    -0.005012   -0.044676    0.047986  
      7.336936  3.923495 10.329944    -0.005012   -0.044676   -0.047986  
      5.747075  0.098233  4.604545     0.005012   -0.044676   -0.047986  
      2.975599  7.552291 10.329944     0.005012   -0.044676    0.047986  
      7.950181  4.680417  4.997469     0.004252   -0.000635    0.008421  
      0.772493  2.970107 10.722868     0.004252   -0.000635   -0.008421  
      3.588844  6.795369  4.997469    -0.004252   -0.000635   -0.008421  
      5.133830  0.855155 10.722868    -0.004252   -0.000635    0.008421  
      8.132399  3.031491  5.173692    -0.023243   -0.001729    0.028035  
      0.590274  4.619033 10.899090    -0.023243   -0.001729   -0.028035  
      3.771062  0.793771  5.173692     0.023243   -0.001729   -0.028035  
      4.951611  6.856753 10.899090     0.023243   -0.001729    0.028035  
      0.630904  3.881737  3.882366     0.019145   -0.133640    0.127627  
      8.091770  3.768787  9.607764     0.019145   -0.133640   -0.127627  
      4.992241  7.594049  3.882366    -0.019145   -0.133640   -0.127627  
      3.730432  0.056475  9.607764    -0.019145   -0.133640    0.127627  
      8.045811  3.792551  4.477018    -0.019476   -0.030137    0.070293  
      0.676863  3.857973 10.202416    -0.019476   -0.030137   -0.070293  
      3.684474  0.032711  4.477018     0.019476   -0.030137   -0.070293  
      5.038200  7.617813 10.202416     0.019476   -0.030137    0.070293  
      4.723729  3.820327  1.265207    -0.110492    0.062193    0.062766  
      3.998945  3.830197  6.990605    -0.110492    0.062193   -0.062766  
      0.362392  0.004935  1.265207     0.110492    0.062193   -0.062766  
      8.360281  7.645589  6.990605     0.110492    0.062193    0.062766  

 180 f  =    6.236574 THz    39.185549 2PiTHz  208.029706 cm-1    25.792406 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.012820   -0.027217    0.075951  
      5.851736  4.410083  7.778322    -0.012820   -0.027217   -0.075951  
      7.232275  0.584821  2.052923    -0.012820    0.027217    0.075951  
      1.490399  7.065702  7.778322    -0.012820    0.027217   -0.075951  
      1.178486  1.789068  2.037196    -0.033047   -0.012338   -0.138958  
      7.544188  5.861456  7.762595    -0.033047   -0.012338    0.138958  
      5.539823  2.036194  2.037196    -0.033047    0.012338   -0.138958  
      3.182851  5.614330  7.762595    -0.033047    0.012338    0.138958  
      3.887500  5.580352  0.479053     0.098924    0.062966   -0.021507  
      4.835174  2.070172  6.204451     0.098924    0.062966    0.021507  
      8.248836  5.895434  0.479053     0.098924   -0.062966   -0.021507  
      0.473837  1.755090  6.204451     0.098924   -0.062966    0.021507  
      2.199211  7.041830  0.443829     0.014962   -0.038146   -0.096234  
      6.523463  0.608693  6.169228     0.014962   -0.038146    0.096234  
      6.560548  4.433955  0.443829     0.014962    0.038146   -0.096234  
      2.162126  3.216569  6.169228     0.014962    0.038146    0.096234  
      4.959438  4.934854  3.060318     0.087325   -0.004038   -0.044725  
      3.763236  2.715669  8.785716     0.087325   -0.004038    0.044725  
      0.598101  6.540931  3.060318     0.087325    0.004038   -0.044725  
      8.124573  1.109593  8.785716     0.087325    0.004038    0.044725  
      4.399996  4.877379  5.220957     0.129048    0.013258   -0.020931  
      4.322678  2.773144 10.946356     0.129048    0.013258    0.020931  
      0.038659  6.598406  5.220957     0.129048   -0.013258   -0.020931  
      8.684015  1.052118 10.946356     0.129048   -0.013258    0.020931  
      2.372443  2.124064  1.739431     0.048610   -0.074375    0.133377  
      6.350230  5.526460  7.464830     0.048610   -0.074375   -0.133377  
      6.733780  1.701198  1.739431     0.048610    0.074375    0.133377  
      1.988894  5.949326  7.464830     0.048610    0.074375   -0.133377  
      2.811679  6.048306  0.951557     0.068102    0.039765   -0.026389  
      5.910995  1.602218  6.676955     0.068102    0.039765    0.026389  
      7.173016  5.427480  0.951557     0.068102   -0.039765   -0.026389  
      1.549658  2.223044  6.676955     0.068102   -0.039765    0.026389  
      4.707181  4.302981  4.136493    -0.036043    0.003290   -0.056184  
      4.015493  3.347543  9.861892    -0.036043    0.003290    0.056184  
      0.345844  7.172805  4.136493    -0.036043   -0.003290   -0.056184  
      8.376830  0.477719  9.861892    -0.036043   -0.003290    0.056184  
      2.988324  1.397349  1.170667     0.052478   -0.048964    0.114395  
      5.734350  6.253175  6.896065     0.052478   -0.048964   -0.114395  
      7.349660  2.427913  1.170667     0.052478    0.048964    0.114395  
      1.373013  5.222611  6.896065     0.052478    0.048964   -0.114395  
      2.377273  5.572050  1.853153     0.033624    0.023120    0.005206  
      6.345400  2.078474  7.578551     0.033624    0.023120   -0.005206  
      6.738610  5.903736  1.853153     0.033624   -0.023120    0.005206  
      1.984064  1.746788  7.578551     0.033624   -0.023120   -0.005206  
      4.762692  3.195889  4.114365    -0.079009   -0.002080   -0.032899  
      3.959981  4.454636  9.839763    -0.079009   -0.002080    0.032899  
      0.401355  0.629373  4.114365    -0.079009    0.002080   -0.032899  
      8.321318  7.021150  9.839763    -0.079009    0.002080    0.032899  
      0.716092  4.851590  3.463003    -0.000047    0.000579   -0.006136  
      8.006581  2.798934  9.188402    -0.000047    0.000579    0.006136  
      5.077429  6.624195  3.463003    -0.000047   -0.000579   -0.006136  
      3.645245  1.026328  9.188402    -0.000047   -0.000579    0.006136  
      0.741173  3.152472  3.130741    -0.034865    0.001965   -0.014080  
      7.981501  4.498052  8.856139    -0.034865    0.001965    0.014080  
      5.102510  0.672790  3.130741    -0.034865   -0.001965   -0.014080  
      3.620164  6.977734  8.856139    -0.034865   -0.001965    0.014080  
      1.385738  3.727029  4.604545    -0.019210   -0.013480   -0.014165  
      7.336936  3.923495 10.329944    -0.019210   -0.013480    0.014165  
      5.747075  0.098233  4.604545    -0.019210    0.013480   -0.014165  
      2.975599  7.552291 10.329944    -0.019210    0.013480    0.014165  
      7.950181  4.680417  4.997469     0.000724    0.031796   -0.008398  
      0.772493  2.970107 10.722868     0.000724    0.031796    0.008398  
      3.588844  6.795369  4.997469     0.000724   -0.031796   -0.008398  
      5.133830  0.855155 10.722868     0.000724   -0.031796    0.008398  
      8.132399  3.031491  5.173692    -0.030460    0.029479    0.002019  
      0.590274  4.619033 10.899090    -0.030460    0.029479   -0.002019  
      3.771062  0.793771  5.173692    -0.030460   -0.029479    0.002019  
      4.951611  6.856753 10.899090    -0.030460   -0.029479   -0.002019  
      0.630904  3.881737  3.882366    -0.075092   -0.003545   -0.035029  
      8.091770  3.768787  9.607764    -0.075092   -0.003545    0.035029  
      4.992241  7.594049  3.882366    -0.075092    0.003545   -0.035029  
      3.730432  0.056475  9.607764    -0.075092    0.003545    0.035029  
      8.045811  3.792551  4.477018    -0.070623    0.097080   -0.009967  
      0.676863  3.857973 10.202416    -0.070623    0.097080    0.009967  
      3.684474  0.032711  4.477018    -0.070623   -0.097080   -0.009967  
      5.038200  7.617813 10.202416    -0.070623   -0.097080    0.009967  
      4.723729  3.820327  1.265207    -0.124963    0.124943   -0.220633  
      3.998945  3.830197  6.990605    -0.124963    0.124943    0.220633  
      0.362392  0.004935  1.265207    -0.124963   -0.124943   -0.220633  
      8.360281  7.645589  6.990605    -0.124963   -0.124943    0.220633  

 181 f  =    6.190073 THz    38.893376 2PiTHz  206.478604 cm-1    25.600093 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.057615    0.062994   -0.050965  
      5.851736  4.410083  7.778322     0.057615   -0.062994   -0.050965  
      7.232275  0.584821  2.052923     0.057615    0.062994    0.050965  
      1.490399  7.065702  7.778322    -0.057615   -0.062994    0.050965  
      1.178486  1.789068  2.037196    -0.024463    0.008735    0.192877  
      7.544188  5.861456  7.762595     0.024463   -0.008735    0.192877  
      5.539823  2.036194  2.037196     0.024463    0.008735   -0.192877  
      3.182851  5.614330  7.762595    -0.024463   -0.008735   -0.192877  
      3.887500  5.580352  0.479053     0.019622   -0.026379    0.088389  
      4.835174  2.070172  6.204451    -0.019622    0.026379    0.088389  
      8.248836  5.895434  0.479053    -0.019622   -0.026379   -0.088389  
      0.473837  1.755090  6.204451     0.019622    0.026379   -0.088389  
      2.199211  7.041830  0.443829     0.064662    0.026403    0.066353  
      6.523463  0.608693  6.169228    -0.064662   -0.026403    0.066353  
      6.560548  4.433955  0.443829    -0.064662    0.026403   -0.066353  
      2.162126  3.216569  6.169228     0.064662   -0.026403   -0.066353  
      4.959438  4.934854  3.060318     0.109256    0.082896    0.028138  
      3.763236  2.715669  8.785716    -0.109256   -0.082896    0.028138  
      0.598101  6.540931  3.060318    -0.109256    0.082896   -0.028138  
      8.124573  1.109593  8.785716     0.109256   -0.082896   -0.028138  
      4.399996  4.877379  5.220957    -0.136671    0.145366   -0.013653  
      4.322678  2.773144 10.946356     0.136671   -0.145366   -0.013653  
      0.038659  6.598406  5.220957     0.136671    0.145366    0.013653  
      8.684015  1.052118 10.946356    -0.136671   -0.145366    0.013653  
      2.372443  2.124064  1.739431    -0.070973    0.039888    0.019232  
      6.350230  5.526460  7.464830     0.070973   -0.039888    0.019232  
      6.733780  1.701198  1.739431     0.070973    0.039888   -0.019232  
      1.988894  5.949326  7.464830    -0.070973   -0.039888   -0.019232  
      2.811679  6.048306  0.951557    -0.033159   -0.066223    0.000565  
      5.910995  1.602218  6.676955     0.033159    0.066223    0.000565  
      7.173016  5.427480  0.951557     0.033159   -0.066223   -0.000565  
      1.549658  2.223044  6.676955    -0.033159    0.066223   -0.000565  
      4.707181  4.302981  4.136493    -0.039400    0.113214    0.016541  
      4.015493  3.347543  9.861892     0.039400   -0.113214    0.016541  
      0.345844  7.172805  4.136493     0.039400    0.113214   -0.016541  
      8.376830  0.477719  9.861892    -0.039400   -0.113214   -0.016541  
      2.988324  1.397349  1.170667    -0.034045    0.015845   -0.015648  
      5.734350  6.253175  6.896065     0.034045   -0.015845   -0.015648  
      7.349660  2.427913  1.170667     0.034045    0.015845    0.015648  
      1.373013  5.222611  6.896065    -0.034045   -0.015845    0.015648  
      2.377273  5.572050  1.853153    -0.048509   -0.052006   -0.036033  
      6.345400  2.078474  7.578551     0.048509    0.052006   -0.036033  
      6.738610  5.903736  1.853153     0.048509   -0.052006    0.036033  
      1.984064  1.746788  7.578551    -0.048509    0.052006    0.036033  
      4.762692  3.195889  4.114365    -0.024419    0.030979    0.014126  
      3.959981  4.454636  9.839763     0.024419   -0.030979    0.014126  
      0.401355  0.629373  4.114365     0.024419    0.030979   -0.014126  
      8.321318  7.021150  9.839763    -0.024419   -0.030979   -0.014126  
      0.716092  4.851590  3.463003    -0.031514    0.035883    0.023460  
      8.006581  2.798934  9.188402     0.031514   -0.035883    0.023460  
      5.077429  6.624195  3.463003     0.031514    0.035883   -0.023460  
      3.645245  1.026328  9.188402    -0.031514   -0.035883   -0.023460  
      0.741173  3.152472  3.130741     0.037274    0.035413    0.011143  
      7.981501  4.498052  8.856139    -0.037274   -0.035413    0.011143  
      5.102510  0.672790  3.130741    -0.037274    0.035413   -0.011143  
      3.620164  6.977734  8.856139     0.037274   -0.035413   -0.011143  
      1.385738  3.727029  4.604545     0.009447    0.044540    0.015363  
      7.336936  3.923495 10.329944    -0.009447   -0.044540    0.015363  
      5.747075  0.098233  4.604545    -0.009447    0.044540   -0.015363  
      2.975599  7.552291 10.329944     0.009447   -0.044540   -0.015363  
      7.950181  4.680417  4.997469    -0.047891   -0.067476    0.018632  
      0.772493  2.970107 10.722868     0.047891    0.067476    0.018632  
      3.588844  6.795369  4.997469     0.047891   -0.067476   -0.018632  
      5.133830  0.855155 10.722868    -0.047891    0.067476   -0.018632  
      8.132399  3.031491  5.173692     0.040785   -0.060012   -0.012226  
      0.590274  4.619033 10.899090    -0.040785    0.060012   -0.012226  
      3.771062  0.793771  5.173692    -0.040785   -0.060012    0.012226  
      4.951611  6.856753 10.899090     0.040785    0.060012    0.012226  
      0.630904  3.881737  3.882366     0.025220    0.104412    0.053272  
      8.091770  3.768787  9.607764    -0.025220   -0.104412    0.053272  
      4.992241  7.594049  3.882366    -0.025220    0.104412   -0.053272  
      3.730432  0.056475  9.607764     0.025220   -0.104412   -0.053272  
      8.045811  3.792551  4.477018     0.024235   -0.185694    0.006522  
      0.676863  3.857973 10.202416    -0.024235    0.185694    0.006522  
      3.684474  0.032711  4.477018    -0.024235   -0.185694   -0.006522  
      5.038200  7.617813 10.202416     0.024235    0.185694   -0.006522  
      4.723729  3.820327  1.265207     0.015051   -0.104433    0.080229  
      3.998945  3.830197  6.990605    -0.015051    0.104433    0.080229  
      0.362392  0.004935  1.265207    -0.015051   -0.104433   -0.080229  
      8.360281  7.645589  6.990605     0.015051    0.104433   -0.080229  

 182 f  =    6.148332 THz    38.631106 2PiTHz  205.086258 cm-1    25.427464 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.079653   -0.005360   -0.096726  
      5.851736  4.410083  7.778322     0.079653   -0.005360    0.096726  
      7.232275  0.584821  2.052923    -0.079653   -0.005360    0.096726  
      1.490399  7.065702  7.778322    -0.079653   -0.005360   -0.096726  
      1.178486  1.789068  2.037196     0.010688    0.093397   -0.163986  
      7.544188  5.861456  7.762595     0.010688    0.093397    0.163986  
      5.539823  2.036194  2.037196    -0.010688    0.093397    0.163986  
      3.182851  5.614330  7.762595    -0.010688    0.093397   -0.163986  
      3.887500  5.580352  0.479053     0.067953    0.039193    0.030049  
      4.835174  2.070172  6.204451     0.067953    0.039193   -0.030049  
      8.248836  5.895434  0.479053    -0.067953    0.039193   -0.030049  
      0.473837  1.755090  6.204451    -0.067953    0.039193    0.030049  
      2.199211  7.041830  0.443829     0.065515    0.037669    0.073333  
      6.523463  0.608693  6.169228     0.065515    0.037669   -0.073333  
      6.560548  4.433955  0.443829    -0.065515    0.037669   -0.073333  
      2.162126  3.216569  6.169228    -0.065515    0.037669    0.073333  
      4.959438  4.934854  3.060318    -0.080240    0.046194    0.041883  
      3.763236  2.715669  8.785716    -0.080240    0.046194   -0.041883  
      0.598101  6.540931  3.060318     0.080240    0.046194   -0.041883  
      8.124573  1.109593  8.785716     0.080240    0.046194    0.041883  
      4.399996  4.877379  5.220957    -0.006818   -0.036945    0.062141  
      4.322678  2.773144 10.946356    -0.006818   -0.036945   -0.062141  
      0.038659  6.598406  5.220957     0.006818   -0.036945   -0.062141  
      8.684015  1.052118 10.946356     0.006818   -0.036945    0.062141  
      2.372443  2.124064  1.739431     0.141864   -0.105464    0.170074  
      6.350230  5.526460  7.464830     0.141864   -0.105464   -0.170074  
      6.733780  1.701198  1.739431    -0.141864   -0.105464   -0.170074  
      1.988894  5.949326  7.464830    -0.141864   -0.105464    0.170074  
      2.811679  6.048306  0.951557     0.016972   -0.018897   -0.001022  
      5.910995  1.602218  6.676955     0.016972   -0.018897    0.001022  
      7.173016  5.427480  0.951557    -0.016972   -0.018897    0.001022  
      1.549658  2.223044  6.676955    -0.016972   -0.018897   -0.001022  
      4.707181  4.302981  4.136493     0.014231    0.006184    0.035645  
      4.015493  3.347543  9.861892     0.014231    0.006184   -0.035645  
      0.345844  7.172805  4.136493    -0.014231    0.006184   -0.035645  
      8.376830  0.477719  9.861892    -0.014231    0.006184    0.035645  
      2.988324  1.397349  1.170667     0.085947   -0.100741    0.188455  
      5.734350  6.253175  6.896065     0.085947   -0.100741   -0.188455  
      7.349660  2.427913  1.170667    -0.085947   -0.100741   -0.188455  
      1.373013  5.222611  6.896065    -0.085947   -0.100741    0.188455  
      2.377273  5.572050  1.853153    -0.011259   -0.036652   -0.025236  
      6.345400  2.078474  7.578551    -0.011259   -0.036652    0.025236  
      6.738610  5.903736  1.853153     0.011259   -0.036652    0.025236  
      1.984064  1.746788  7.578551     0.011259   -0.036652   -0.025236  
      4.762692  3.195889  4.114365     0.030873    0.003561    0.005823  
      3.959981  4.454636  9.839763     0.030873    0.003561   -0.005823  
      0.401355  0.629373  4.114365    -0.030873    0.003561   -0.005823  
      8.321318  7.021150  9.839763    -0.030873    0.003561    0.005823  
      0.716092  4.851590  3.463003    -0.018206   -0.004279    0.004641  
      8.006581  2.798934  9.188402    -0.018206   -0.004279   -0.004641  
      5.077429  6.624195  3.463003     0.018206   -0.004279   -0.004641  
      3.645245  1.026328  9.188402     0.018206   -0.004279    0.004641  
      0.741173  3.152472  3.130741    -0.030564    0.004926   -0.017936  
      7.981501  4.498052  8.856139    -0.030564    0.004926    0.017936  
      5.102510  0.672790  3.130741     0.030564    0.004926    0.017936  
      3.620164  6.977734  8.856139     0.030564    0.004926   -0.017936  
      1.385738  3.727029  4.604545    -0.009205   -0.009573   -0.014124  
      7.336936  3.923495 10.329944    -0.009205   -0.009573    0.014124  
      5.747075  0.098233  4.604545     0.009205   -0.009573    0.014124  
      2.975599  7.552291 10.329944     0.009205   -0.009573   -0.014124  
      7.950181  4.680417  4.997469     0.000781   -0.009491    0.019848  
      0.772493  2.970107 10.722868     0.000781   -0.009491   -0.019848  
      3.588844  6.795369  4.997469    -0.000781   -0.009491   -0.019848  
      5.133830  0.855155 10.722868    -0.000781   -0.009491    0.019848  
      8.132399  3.031491  5.173692     0.009150   -0.009559    0.021670  
      0.590274  4.619033 10.899090     0.009150   -0.009559   -0.021670  
      3.771062  0.793771  5.173692    -0.009150   -0.009559   -0.021670  
      4.951611  6.856753 10.899090    -0.009150   -0.009559    0.021670  
      0.630904  3.881737  3.882366    -0.070600   -0.026493   -0.012826  
      8.091770  3.768787  9.607764    -0.070600   -0.026493    0.012826  
      4.992241  7.594049  3.882366     0.070600   -0.026493    0.012826  
      3.730432  0.056475  9.607764     0.070600   -0.026493   -0.012826  
      8.045811  3.792551  4.477018    -0.031147   -0.040676    0.078603  
      0.676863  3.857973 10.202416    -0.031147   -0.040676   -0.078603  
      3.684474  0.032711  4.477018     0.031147   -0.040676   -0.078603  
      5.038200  7.617813 10.202416     0.031147   -0.040676    0.078603  
      4.723729  3.820327  1.265207     0.051634    0.028229   -0.158225  
      3.998945  3.830197  6.990605     0.051634    0.028229    0.158225  
      0.362392  0.004935  1.265207    -0.051634    0.028229    0.158225  
      8.360281  7.645589  6.990605    -0.051634    0.028229   -0.158225  

 183 f  =    6.143552 THz    38.601075 2PiTHz  204.926829 cm-1    25.407698 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.051109    0.029768   -0.069092  
      5.851736  4.410083  7.778322     0.051109   -0.029768   -0.069092  
      7.232275  0.584821  2.052923    -0.051109   -0.029768   -0.069092  
      1.490399  7.065702  7.778322     0.051109    0.029768   -0.069092  
      1.178486  1.789068  2.037196    -0.000638   -0.015488   -0.111899  
      7.544188  5.861456  7.762595     0.000638    0.015488   -0.111899  
      5.539823  2.036194  2.037196    -0.000638    0.015488   -0.111899  
      3.182851  5.614330  7.762595     0.000638   -0.015488   -0.111899  
      3.887500  5.580352  0.479053    -0.030942   -0.028025   -0.124591  
      4.835174  2.070172  6.204451     0.030942    0.028025   -0.124591  
      8.248836  5.895434  0.479053    -0.030942    0.028025   -0.124591  
      0.473837  1.755090  6.204451     0.030942   -0.028025   -0.124591  
      2.199211  7.041830  0.443829     0.020486    0.025841    0.037119  
      6.523463  0.608693  6.169228    -0.020486   -0.025841    0.037119  
      6.560548  4.433955  0.443829     0.020486   -0.025841    0.037119  
      2.162126  3.216569  6.169228    -0.020486    0.025841    0.037119  
      4.959438  4.934854  3.060318     0.042236   -0.017305   -0.016078  
      3.763236  2.715669  8.785716    -0.042236    0.017305   -0.016078  
      0.598101  6.540931  3.060318     0.042236    0.017305   -0.016078  
      8.124573  1.109593  8.785716    -0.042236   -0.017305   -0.016078  
      4.399996  4.877379  5.220957     0.022738   -0.188346   -0.037127  
      4.322678  2.773144 10.946356    -0.022738    0.188346   -0.037127  
      0.038659  6.598406  5.220957     0.022738    0.188346   -0.037127  
      8.684015  1.052118 10.946356    -0.022738   -0.188346   -0.037127  
      2.372443  2.124064  1.739431     0.071679   -0.081850    0.128172  
      6.350230  5.526460  7.464830    -0.071679    0.081850    0.128172  
      6.733780  1.701198  1.739431     0.071679    0.081850    0.128172  
      1.988894  5.949326  7.464830    -0.071679   -0.081850    0.128172  
      2.811679  6.048306  0.951557     0.016065   -0.003819   -0.027163  
      5.910995  1.602218  6.676955    -0.016065    0.003819   -0.027163  
      7.173016  5.427480  0.951557     0.016065    0.003819   -0.027163  
      1.549658  2.223044  6.676955    -0.016065   -0.003819   -0.027163  
      4.707181  4.302981  4.136493    -0.007097   -0.097316   -0.059305  
      4.015493  3.347543  9.861892     0.007097    0.097316   -0.059305  
      0.345844  7.172805  4.136493    -0.007097    0.097316   -0.059305  
      8.376830  0.477719  9.861892     0.007097   -0.097316   -0.059305  
      2.988324  1.397349  1.170667     0.068848   -0.062928    0.139999  
      5.734350  6.253175  6.896065    -0.068848    0.062928    0.139999  
      7.349660  2.427913  1.170667     0.068848    0.062928    0.139999  
      1.373013  5.222611  6.896065    -0.068848   -0.062928    0.139999  
      2.377273  5.572050  1.853153     0.017163   -0.004097   -0.003416  
      6.345400  2.078474  7.578551    -0.017163    0.004097   -0.003416  
      6.738610  5.903736  1.853153     0.017163    0.004097   -0.003416  
      1.984064  1.746788  7.578551    -0.017163   -0.004097   -0.003416  
      4.762692  3.195889  4.114365    -0.018013   -0.028123   -0.047761  
      3.959981  4.454636  9.839763     0.018013    0.028123   -0.047761  
      0.401355  0.629373  4.114365    -0.018013    0.028123   -0.047761  
      8.321318  7.021150  9.839763     0.018013   -0.028123   -0.047761  
      0.716092  4.851590  3.463003    -0.004925    0.016941    0.041644  
      8.006581  2.798934  9.188402     0.004925   -0.016941    0.041644  
      5.077429  6.624195  3.463003    -0.004925   -0.016941    0.041644  
      3.645245  1.026328  9.188402     0.004925    0.016941    0.041644  
      0.741173  3.152472  3.130741     0.021622    0.029238    0.012109  
      7.981501  4.498052  8.856139    -0.021622   -0.029238    0.012109  
      5.102510  0.672790  3.130741     0.021622   -0.029238    0.012109  
      3.620164  6.977734  8.856139    -0.021622    0.029238    0.012109  
      1.385738  3.727029  4.604545    -0.005586    0.007050    0.037772  
      7.336936  3.923495 10.329944     0.005586   -0.007050    0.037772  
      5.747075  0.098233  4.604545    -0.005586   -0.007050    0.037772  
      2.975599  7.552291 10.329944     0.005586    0.007050    0.037772  
      7.950181  4.680417  4.997469    -0.043082   -0.038079    0.008170  
      0.772493  2.970107 10.722868     0.043082    0.038079    0.008170  
      3.588844  6.795369  4.997469    -0.043082    0.038079    0.008170  
      5.133830  0.855155 10.722868     0.043082   -0.038079    0.008170  
      8.132399  3.031491  5.173692     0.000997   -0.032925   -0.002989  
      0.590274  4.619033 10.899090    -0.000997    0.032925   -0.002989  
      3.771062  0.793771  5.173692     0.000997    0.032925   -0.002989  
      4.951611  6.856753 10.899090    -0.000997   -0.032925   -0.002989  
      0.630904  3.881737  3.882366     0.011231    0.032909    0.100066  
      8.091770  3.768787  9.607764    -0.011231   -0.032909    0.100066  
      4.992241  7.594049  3.882366     0.011231   -0.032909    0.100066  
      3.730432  0.056475  9.607764    -0.011231    0.032909    0.100066  
      8.045811  3.792551  4.477018    -0.023618   -0.109378    0.005658  
      0.676863  3.857973 10.202416     0.023618    0.109378    0.005658  
      3.684474  0.032711  4.477018    -0.023618    0.109378    0.005658  
      5.038200  7.617813 10.202416     0.023618   -0.109378    0.005658  
      4.723729  3.820327  1.265207    -0.055068    0.217046    0.108556  
      3.998945  3.830197  6.990605     0.055068   -0.217046    0.108556  
      0.362392  0.004935  1.265207    -0.055068   -0.217046    0.108556  
      8.360281  7.645589  6.990605     0.055068    0.217046    0.108556  

 184 f  =    6.069652 THz    38.136750 2PiTHz  202.461800 cm-1    25.102073 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.060528   -0.005568   -0.012869  
      5.851736  4.410083  7.778322     0.060528    0.005568   -0.012869  
      7.232275  0.584821  2.052923     0.060528   -0.005568    0.012869  
      1.490399  7.065702  7.778322    -0.060528    0.005568    0.012869  
      1.178486  1.789068  2.037196    -0.094205    0.037802   -0.043474  
      7.544188  5.861456  7.762595     0.094205   -0.037802   -0.043474  
      5.539823  2.036194  2.037196     0.094205    0.037802    0.043474  
      3.182851  5.614330  7.762595    -0.094205   -0.037802    0.043474  
      3.887500  5.580352  0.479053     0.068033    0.072266    0.068899  
      4.835174  2.070172  6.204451    -0.068033   -0.072266    0.068899  
      8.248836  5.895434  0.479053    -0.068033    0.072266   -0.068899  
      0.473837  1.755090  6.204451     0.068033   -0.072266   -0.068899  
      2.199211  7.041830  0.443829     0.024433    0.022607   -0.033409  
      6.523463  0.608693  6.169228    -0.024433   -0.022607   -0.033409  
      6.560548  4.433955  0.443829    -0.024433    0.022607    0.033409  
      2.162126  3.216569  6.169228     0.024433   -0.022607    0.033409  
      4.959438  4.934854  3.060318    -0.215575    0.070027   -0.050450  
      3.763236  2.715669  8.785716     0.215575   -0.070027   -0.050450  
      0.598101  6.540931  3.060318     0.215575    0.070027    0.050450  
      8.124573  1.109593  8.785716    -0.215575   -0.070027    0.050450  
      4.399996  4.877379  5.220957    -0.116621   -0.054092   -0.036351  
      4.322678  2.773144 10.946356     0.116621    0.054092   -0.036351  
      0.038659  6.598406  5.220957     0.116621   -0.054092    0.036351  
      8.684015  1.052118 10.946356    -0.116621    0.054092    0.036351  
      2.372443  2.124064  1.739431    -0.019070   -0.059311    0.126235  
      6.350230  5.526460  7.464830     0.019070    0.059311    0.126235  
      6.733780  1.701198  1.739431     0.019070   -0.059311   -0.126235  
      1.988894  5.949326  7.464830    -0.019070    0.059311   -0.126235  
      2.811679  6.048306  0.951557     0.019015    0.025236   -0.003352  
      5.910995  1.602218  6.676955    -0.019015   -0.025236   -0.003352  
      7.173016  5.427480  0.951557    -0.019015    0.025236    0.003352  
      1.549658  2.223044  6.676955     0.019015   -0.025236    0.003352  
      4.707181  4.302981  4.136493     0.123943    0.013206   -0.001064  
      4.015493  3.347543  9.861892    -0.123943   -0.013206   -0.001064  
      0.345844  7.172805  4.136493    -0.123943    0.013206    0.001064  
      8.376830  0.477719  9.861892     0.123943   -0.013206    0.001064  
      2.988324  1.397349  1.170667     0.019884   -0.053059    0.108492  
      5.734350  6.253175  6.896065    -0.019884    0.053059    0.108492  
      7.349660  2.427913  1.170667    -0.019884   -0.053059   -0.108492  
      1.373013  5.222611  6.896065     0.019884    0.053059   -0.108492  
      2.377273  5.572050  1.853153    -0.007156    0.000454   -0.011063  
      6.345400  2.078474  7.578551     0.007156   -0.000454   -0.011063  
      6.738610  5.903736  1.853153     0.007156    0.000454    0.011063  
      1.984064  1.746788  7.578551    -0.007156   -0.000454    0.011063  
      4.762692  3.195889  4.114365     0.174149    0.010362    0.019726  
      3.959981  4.454636  9.839763    -0.174149   -0.010362    0.019726  
      0.401355  0.629373  4.114365    -0.174149    0.010362   -0.019726  
      8.321318  7.021150  9.839763     0.174149   -0.010362   -0.019726  
      0.716092  4.851590  3.463003     0.019764   -0.004630    0.034937  
      8.006581  2.798934  9.188402    -0.019764    0.004630    0.034937  
      5.077429  6.624195  3.463003    -0.019764   -0.004630   -0.034937  
      3.645245  1.026328  9.188402     0.019764    0.004630   -0.034937  
      0.741173  3.152472  3.130741    -0.002043    0.005390   -0.001693  
      7.981501  4.498052  8.856139     0.002043   -0.005390   -0.001693  
      5.102510  0.672790  3.130741     0.002043    0.005390    0.001693  
      3.620164  6.977734  8.856139    -0.002043   -0.005390    0.001693  
      1.385738  3.727029  4.604545    -0.019239   -0.031828    0.026569  
      7.336936  3.923495 10.329944     0.019239    0.031828    0.026569  
      5.747075  0.098233  4.604545     0.019239   -0.031828   -0.026569  
      2.975599  7.552291 10.329944    -0.019239    0.031828   -0.026569  
      7.950181  4.680417  4.997469    -0.020323   -0.028354    0.007230  
      0.772493  2.970107 10.722868     0.020323    0.028354    0.007230  
      3.588844  6.795369  4.997469     0.020323   -0.028354   -0.007230  
      5.133830  0.855155 10.722868    -0.020323    0.028354   -0.007230  
      8.132399  3.031491  5.173692    -0.039098   -0.028799   -0.033073  
      0.590274  4.619033 10.899090     0.039098    0.028799   -0.033073  
      3.771062  0.793771  5.173692     0.039098   -0.028799    0.033073  
      4.951611  6.856753 10.899090    -0.039098    0.028799    0.033073  
      0.630904  3.881737  3.882366    -0.018977   -0.041184    0.050884  
      8.091770  3.768787  9.607764     0.018977    0.041184    0.050884  
      4.992241  7.594049  3.882366     0.018977   -0.041184   -0.050884  
      3.730432  0.056475  9.607764    -0.018977    0.041184   -0.050884  
      8.045811  3.792551  4.477018    -0.074836   -0.050042   -0.067430  
      0.676863  3.857973 10.202416     0.074836    0.050042   -0.067430  
      3.684474  0.032711  4.477018     0.074836   -0.050042    0.067430  
      5.038200  7.617813 10.202416    -0.074836    0.050042    0.067430  
      4.723729  3.820327  1.265207    -0.137466   -0.133500   -0.022729  
      3.998945  3.830197  6.990605     0.137466    0.133500   -0.022729  
      0.362392  0.004935  1.265207     0.137466   -0.133500    0.022729  
      8.360281  7.645589  6.990605    -0.137466    0.133500    0.022729  

 185 f  =    6.049710 THz    38.011452 2PiTHz  201.796613 cm-1    25.019600 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.126682   -0.012173    0.113167  
      5.851736  4.410083  7.778322     0.126682   -0.012173   -0.113167  
      7.232275  0.584821  2.052923    -0.126682   -0.012173   -0.113167  
      1.490399  7.065702  7.778322    -0.126682   -0.012173    0.113167  
      1.178486  1.789068  2.037196     0.056519    0.068160   -0.107489  
      7.544188  5.861456  7.762595     0.056519    0.068160    0.107489  
      5.539823  2.036194  2.037196    -0.056519    0.068160    0.107489  
      3.182851  5.614330  7.762595    -0.056519    0.068160   -0.107489  
      3.887500  5.580352  0.479053    -0.008894   -0.040825   -0.085670  
      4.835174  2.070172  6.204451    -0.008894   -0.040825    0.085670  
      8.248836  5.895434  0.479053     0.008894   -0.040825    0.085670  
      0.473837  1.755090  6.204451     0.008894   -0.040825   -0.085670  
      2.199211  7.041830  0.443829     0.026721    0.008695    0.028461  
      6.523463  0.608693  6.169228     0.026721    0.008695   -0.028461  
      6.560548  4.433955  0.443829    -0.026721    0.008695   -0.028461  
      2.162126  3.216569  6.169228    -0.026721    0.008695    0.028461  
      4.959438  4.934854  3.060318     0.129611   -0.184035    0.122229  
      3.763236  2.715669  8.785716     0.129611   -0.184035   -0.122229  
      0.598101  6.540931  3.060318    -0.129611   -0.184035   -0.122229  
      8.124573  1.109593  8.785716    -0.129611   -0.184035    0.122229  
      4.399996  4.877379  5.220957    -0.023512   -0.030694    0.073069  
      4.322678  2.773144 10.946356    -0.023512   -0.030694   -0.073069  
      0.038659  6.598406  5.220957     0.023512   -0.030694   -0.073069  
      8.684015  1.052118 10.946356     0.023512   -0.030694    0.073069  
      2.372443  2.124064  1.739431     0.056859    0.063578   -0.073649  
      6.350230  5.526460  7.464830     0.056859    0.063578    0.073649  
      6.733780  1.701198  1.739431    -0.056859    0.063578    0.073649  
      1.988894  5.949326  7.464830    -0.056859    0.063578   -0.073649  
      2.811679  6.048306  0.951557     0.010173   -0.022396   -0.031029  
      5.910995  1.602218  6.676955     0.010173   -0.022396    0.031029  
      7.173016  5.427480  0.951557    -0.010173   -0.022396    0.031029  
      1.549658  2.223044  6.676955    -0.010173   -0.022396   -0.031029  
      4.707181  4.302981  4.136493    -0.050809   -0.106258    0.093699  
      4.015493  3.347543  9.861892    -0.050809   -0.106258   -0.093699  
      0.345844  7.172805  4.136493     0.050809   -0.106258   -0.093699  
      8.376830  0.477719  9.861892     0.050809   -0.106258    0.093699  
      2.988324  1.397349  1.170667     0.002242    0.036263   -0.058891  
      5.734350  6.253175  6.896065     0.002242    0.036263    0.058891  
      7.349660  2.427913  1.170667    -0.002242    0.036263    0.058891  
      1.373013  5.222611  6.896065    -0.002242    0.036263   -0.058891  
      2.377273  5.572050  1.853153     0.005916   -0.013389   -0.010719  
      6.345400  2.078474  7.578551     0.005916   -0.013389    0.010719  
      6.738610  5.903736  1.853153    -0.005916   -0.013389    0.010719  
      1.984064  1.746788  7.578551    -0.005916   -0.013389   -0.010719  
      4.762692  3.195889  4.114365    -0.065033   -0.032786    0.033735  
      3.959981  4.454636  9.839763    -0.065033   -0.032786   -0.033735  
      0.401355  0.629373  4.114365     0.065033   -0.032786   -0.033735  
      8.321318  7.021150  9.839763     0.065033   -0.032786    0.033735  
      0.716092  4.851590  3.463003     0.020153   -0.038243   -0.028907  
      8.006581  2.798934  9.188402     0.020153   -0.038243    0.028907  
      5.077429  6.624195  3.463003    -0.020153   -0.038243    0.028907  
      3.645245  1.026328  9.188402    -0.020153   -0.038243   -0.028907  
      0.741173  3.152472  3.130741    -0.017467   -0.041565    0.008038  
      7.981501  4.498052  8.856139    -0.017467   -0.041565   -0.008038  
      5.102510  0.672790  3.130741     0.017467   -0.041565   -0.008038  
      3.620164  6.977734  8.856139     0.017467   -0.041565    0.008038  
      1.385738  3.727029  4.604545    -0.000720   -0.025662   -0.003098  
      7.336936  3.923495 10.329944    -0.000720   -0.025662    0.003098  
      5.747075  0.098233  4.604545     0.000720   -0.025662    0.003098  
      2.975599  7.552291 10.329944     0.000720   -0.025662   -0.003098  
      7.950181  4.680417  4.997469     0.036167    0.056838   -0.020439  
      0.772493  2.970107 10.722868     0.036167    0.056838    0.020439  
      3.588844  6.795369  4.997469    -0.036167    0.056838    0.020439  
      5.133830  0.855155 10.722868    -0.036167    0.056838   -0.020439  
      8.132399  3.031491  5.173692    -0.030317    0.050294    0.014670  
      0.590274  4.619033 10.899090    -0.030317    0.050294   -0.014670  
      3.771062  0.793771  5.173692     0.030317    0.050294   -0.014670  
      4.951611  6.856753 10.899090     0.030317    0.050294    0.014670  
      0.630904  3.881737  3.882366     0.003567   -0.092353   -0.016701  
      8.091770  3.768787  9.607764     0.003567   -0.092353    0.016701  
      4.992241  7.594049  3.882366    -0.003567   -0.092353    0.016701  
      3.730432  0.056475  9.607764    -0.003567   -0.092353   -0.016701  
      8.045811  3.792551  4.477018    -0.001546    0.147180    0.003632  
      0.676863  3.857973 10.202416    -0.001546    0.147180   -0.003632  
      3.684474  0.032711  4.477018     0.001546    0.147180   -0.003632  
      5.038200  7.617813 10.202416     0.001546    0.147180    0.003632  
      4.723729  3.820327  1.265207     0.081210    0.132435   -0.035706  
      3.998945  3.830197  6.990605     0.081210    0.132435    0.035706  
      0.362392  0.004935  1.265207    -0.081210    0.132435    0.035706  
      8.360281  7.645589  6.990605    -0.081210    0.132435   -0.035706  

 186 f  =    5.945720 THz    37.358062 2PiTHz  198.327873 cm-1    24.589531 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.103902   -0.117043    0.058271  
      5.851736  4.410083  7.778322     0.103902    0.117043    0.058271  
      7.232275  0.584821  2.052923    -0.103902    0.117043    0.058271  
      1.490399  7.065702  7.778322     0.103902   -0.117043    0.058271  
      1.178486  1.789068  2.037196    -0.133887   -0.072377   -0.088246  
      7.544188  5.861456  7.762595     0.133887    0.072377   -0.088246  
      5.539823  2.036194  2.037196    -0.133887    0.072377   -0.088246  
      3.182851  5.614330  7.762595     0.133887   -0.072377   -0.088246  
      3.887500  5.580352  0.479053     0.124980   -0.076990    0.024831  
      4.835174  2.070172  6.204451    -0.124980    0.076990    0.024831  
      8.248836  5.895434  0.479053     0.124980    0.076990    0.024831  
      0.473837  1.755090  6.204451    -0.124980   -0.076990    0.024831  
      2.199211  7.041830  0.443829     0.194983    0.023061    0.071519  
      6.523463  0.608693  6.169228    -0.194983   -0.023061    0.071519  
      6.560548  4.433955  0.443829     0.194983   -0.023061    0.071519  
      2.162126  3.216569  6.169228    -0.194983    0.023061    0.071519  
      4.959438  4.934854  3.060318    -0.091173    0.027993   -0.002772  
      3.763236  2.715669  8.785716     0.091173   -0.027993   -0.002772  
      0.598101  6.540931  3.060318    -0.091173   -0.027993   -0.002772  
      8.124573  1.109593  8.785716     0.091173    0.027993   -0.002772  
      4.399996  4.877379  5.220957    -0.038323    0.003954    0.011824  
      4.322678  2.773144 10.946356     0.038323   -0.003954    0.011824  
      0.038659  6.598406  5.220957    -0.038323   -0.003954    0.011824  
      8.684015  1.052118 10.946356     0.038323    0.003954    0.011824  
      2.372443  2.124064  1.739431    -0.067649   -0.103278    0.040676  
      6.350230  5.526460  7.464830     0.067649    0.103278    0.040676  
      6.733780  1.701198  1.739431    -0.067649    0.103278    0.040676  
      1.988894  5.949326  7.464830     0.067649   -0.103278    0.040676  
      2.811679  6.048306  0.951557     0.056675   -0.088899   -0.042670  
      5.910995  1.602218  6.676955    -0.056675    0.088899   -0.042670  
      7.173016  5.427480  0.951557     0.056675    0.088899   -0.042670  
      1.549658  2.223044  6.676955    -0.056675   -0.088899   -0.042670  
      4.707181  4.302981  4.136493     0.065422    0.020241    0.031545  
      4.015493  3.347543  9.861892    -0.065422   -0.020241    0.031545  
      0.345844  7.172805  4.136493     0.065422   -0.020241    0.031545  
      8.376830  0.477719  9.861892    -0.065422    0.020241    0.031545  
      2.988324  1.397349  1.170667    -0.007466   -0.041354    0.040154  
      5.734350  6.253175  6.896065     0.007466    0.041354    0.040154  
      7.349660  2.427913  1.170667    -0.007466    0.041354    0.040154  
      1.373013  5.222611  6.896065     0.007466   -0.041354    0.040154  
      2.377273  5.572050  1.853153    -0.019729   -0.067602   -0.051673  
      6.345400  2.078474  7.578551     0.019729    0.067602   -0.051673  
      6.738610  5.903736  1.853153    -0.019729    0.067602   -0.051673  
      1.984064  1.746788  7.578551     0.019729   -0.067602   -0.051673  
      4.762692  3.195889  4.114365     0.080392    0.008809    0.021272  
      3.959981  4.454636  9.839763    -0.080392   -0.008809    0.021272  
      0.401355  0.629373  4.114365     0.080392   -0.008809    0.021272  
      8.321318  7.021150  9.839763    -0.080392    0.008809    0.021272  
      0.716092  4.851590  3.463003    -0.010891    0.009909   -0.040293  
      8.006581  2.798934  9.188402     0.010891   -0.009909   -0.040293  
      5.077429  6.624195  3.463003    -0.010891   -0.009909   -0.040293  
      3.645245  1.026328  9.188402     0.010891    0.009909   -0.040293  
      0.741173  3.152472  3.130741    -0.005080    0.005511   -0.042183  
      7.981501  4.498052  8.856139     0.005080   -0.005511   -0.042183  
      5.102510  0.672790  3.130741    -0.005080   -0.005511   -0.042183  
      3.620164  6.977734  8.856139     0.005080    0.005511   -0.042183  
      1.385738  3.727029  4.604545     0.026963    0.014518   -0.059850  
      7.336936  3.923495 10.329944    -0.026963   -0.014518   -0.059850  
      5.747075  0.098233  4.604545     0.026963   -0.014518   -0.059850  
      2.975599  7.552291 10.329944    -0.026963    0.014518   -0.059850  
      7.950181  4.680417  4.997469     0.039741   -0.007577    0.002924  
      0.772493  2.970107 10.722868    -0.039741    0.007577    0.002924  
      3.588844  6.795369  4.997469     0.039741    0.007577    0.002924  
      5.133830  0.855155 10.722868    -0.039741   -0.007577    0.002924  
      8.132399  3.031491  5.173692     0.062117   -0.007412   -0.000395  
      0.590274  4.619033 10.899090    -0.062117    0.007412   -0.000395  
      3.771062  0.793771  5.173692     0.062117    0.007412   -0.000395  
      4.951611  6.856753 10.899090    -0.062117   -0.007412   -0.000395  
      0.630904  3.881737  3.882366     0.041608    0.022028   -0.155788  
      8.091770  3.768787  9.607764    -0.041608   -0.022028   -0.155788  
      4.992241  7.594049  3.882366     0.041608   -0.022028   -0.155788  
      3.730432  0.056475  9.607764    -0.041608    0.022028   -0.155788  
      8.045811  3.792551  4.477018     0.121881   -0.028461    0.003823  
      0.676863  3.857973 10.202416    -0.121881    0.028461    0.003823  
      3.684474  0.032711  4.477018     0.121881    0.028461    0.003823  
      5.038200  7.617813 10.202416    -0.121881   -0.028461    0.003823  
      4.723729  3.820327  1.265207    -0.047330   -0.024769    0.048046  
      3.998945  3.830197  6.990605     0.047330    0.024769    0.048046  
      0.362392  0.004935  1.265207    -0.047330    0.024769    0.048046  
      8.360281  7.645589  6.990605     0.047330   -0.024769    0.048046  

 187 f  =    5.898792 THz    37.063204 2PiTHz  196.762518 cm-1    24.395452 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.052229    0.027429    0.013677  
      5.851736  4.410083  7.778322     0.052229    0.027429   -0.013677  
      7.232275  0.584821  2.052923    -0.052229    0.027429   -0.013677  
      1.490399  7.065702  7.778322    -0.052229    0.027429    0.013677  
      1.178486  1.789068  2.037196     0.043363    0.027011    0.054362  
      7.544188  5.861456  7.762595     0.043363    0.027011   -0.054362  
      5.539823  2.036194  2.037196    -0.043363    0.027011   -0.054362  
      3.182851  5.614330  7.762595    -0.043363    0.027011    0.054362  
      3.887500  5.580352  0.479053     0.045130    0.031978   -0.079451  
      4.835174  2.070172  6.204451     0.045130    0.031978    0.079451  
      8.248836  5.895434  0.479053    -0.045130    0.031978    0.079451  
      0.473837  1.755090  6.204451    -0.045130    0.031978   -0.079451  
      2.199211  7.041830  0.443829    -0.168830   -0.209449   -0.131280  
      6.523463  0.608693  6.169228    -0.168830   -0.209449    0.131280  
      6.560548  4.433955  0.443829     0.168830   -0.209449    0.131280  
      2.162126  3.216569  6.169228     0.168830   -0.209449   -0.131280  
      4.959438  4.934854  3.060318     0.021830    0.069130   -0.039468  
      3.763236  2.715669  8.785716     0.021830    0.069130    0.039468  
      0.598101  6.540931  3.060318    -0.021830    0.069130    0.039468  
      8.124573  1.109593  8.785716    -0.021830    0.069130   -0.039468  
      4.399996  4.877379  5.220957    -0.122970   -0.033858   -0.071715  
      4.322678  2.773144 10.946356    -0.122970   -0.033858    0.071715  
      0.038659  6.598406  5.220957     0.122970   -0.033858    0.071715  
      8.684015  1.052118 10.946356     0.122970   -0.033858   -0.071715  
      2.372443  2.124064  1.739431     0.016749    0.051768   -0.026715  
      6.350230  5.526460  7.464830     0.016749    0.051768    0.026715  
      6.733780  1.701198  1.739431    -0.016749    0.051768    0.026715  
      1.988894  5.949326  7.464830    -0.016749    0.051768   -0.026715  
      2.811679  6.048306  0.951557     0.026965   -0.019752   -0.022448  
      5.910995  1.602218  6.676955     0.026965   -0.019752    0.022448  
      7.173016  5.427480  0.951557    -0.026965   -0.019752    0.022448  
      1.549658  2.223044  6.676955    -0.026965   -0.019752   -0.022448  
      4.707181  4.302981  4.136493     0.069982    0.022488   -0.037900  
      4.015493  3.347543  9.861892     0.069982    0.022488    0.037900  
      0.345844  7.172805  4.136493    -0.069982    0.022488    0.037900  
      8.376830  0.477719  9.861892    -0.069982    0.022488   -0.037900  
      2.988324  1.397349  1.170667    -0.009029    0.025631   -0.037116  
      5.734350  6.253175  6.896065    -0.009029    0.025631    0.037116  
      7.349660  2.427913  1.170667     0.009029    0.025631    0.037116  
      1.373013  5.222611  6.896065     0.009029    0.025631   -0.037116  
      2.377273  5.572050  1.853153     0.055508    0.019655    0.029908  
      6.345400  2.078474  7.578551     0.055508    0.019655   -0.029908  
      6.738610  5.903736  1.853153    -0.055508    0.019655   -0.029908  
      1.984064  1.746788  7.578551    -0.055508    0.019655    0.029908  
      4.762692  3.195889  4.114365     0.080107    0.009772   -0.009245  
      3.959981  4.454636  9.839763     0.080107    0.009772    0.009245  
      0.401355  0.629373  4.114365    -0.080107    0.009772    0.009245  
      8.321318  7.021150  9.839763    -0.080107    0.009772   -0.009245  
      0.716092  4.851590  3.463003    -0.009587   -0.008790    0.024666  
      8.006581  2.798934  9.188402    -0.009587   -0.008790   -0.024666  
      5.077429  6.624195  3.463003     0.009587   -0.008790   -0.024666  
      3.645245  1.026328  9.188402     0.009587   -0.008790    0.024666  
      0.741173  3.152472  3.130741    -0.002848   -0.004267    0.011302  
      7.981501  4.498052  8.856139    -0.002848   -0.004267   -0.011302  
      5.102510  0.672790  3.130741     0.002848   -0.004267   -0.011302  
      3.620164  6.977734  8.856139     0.002848   -0.004267    0.011302  
      1.385738  3.727029  4.604545    -0.012820   -0.017441    0.017810  
      7.336936  3.923495 10.329944    -0.012820   -0.017441   -0.017810  
      5.747075  0.098233  4.604545     0.012820   -0.017441   -0.017810  
      2.975599  7.552291 10.329944     0.012820   -0.017441    0.017810  
      7.950181  4.680417  4.997469    -0.029128   -0.029405    0.011971  
      0.772493  2.970107 10.722868    -0.029128   -0.029405   -0.011971  
      3.588844  6.795369  4.997469     0.029128   -0.029405   -0.011971  
      5.133830  0.855155 10.722868     0.029128   -0.029405    0.011971  
      8.132399  3.031491  5.173692    -0.014883   -0.025627    0.001436  
      0.590274  4.619033 10.899090    -0.014883   -0.025627   -0.001436  
      3.771062  0.793771  5.173692     0.014883   -0.025627   -0.001436  
      4.951611  6.856753 10.899090     0.014883   -0.025627    0.001436  
      0.630904  3.881737  3.882366    -0.047213   -0.037768    0.062647  
      8.091770  3.768787  9.607764    -0.047213   -0.037768   -0.062647  
      4.992241  7.594049  3.882366     0.047213   -0.037768   -0.062647  
      3.730432  0.056475  9.607764     0.047213   -0.037768    0.062647  
      8.045811  3.792551  4.477018    -0.070221   -0.087120    0.016161  
      0.676863  3.857973 10.202416    -0.070221   -0.087120   -0.016161  
      3.684474  0.032711  4.477018     0.070221   -0.087120   -0.016161  
      5.038200  7.617813 10.202416     0.070221   -0.087120    0.016161  
      4.723729  3.820327  1.265207     0.122140    0.131078   -0.177306  
      3.998945  3.830197  6.990605     0.122140    0.131078    0.177306  
      0.362392  0.004935  1.265207    -0.122140    0.131078    0.177306  
      8.360281  7.645589  6.990605    -0.122140    0.131078   -0.177306  

 188 f  =    5.879692 THz    36.943194 2PiTHz  196.125404 cm-1    24.316460 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.102347   -0.137222    0.120411  
      5.851736  4.410083  7.778322    -0.102347   -0.137222   -0.120411  
      7.232275  0.584821  2.052923    -0.102347    0.137222    0.120411  
      1.490399  7.065702  7.778322    -0.102347    0.137222   -0.120411  
      1.178486  1.789068  2.037196    -0.139324   -0.098224   -0.017635  
      7.544188  5.861456  7.762595    -0.139324   -0.098224    0.017635  
      5.539823  2.036194  2.037196    -0.139324    0.098224   -0.017635  
      3.182851  5.614330  7.762595    -0.139324    0.098224    0.017635  
      3.887500  5.580352  0.479053     0.161491   -0.113083    0.007097  
      4.835174  2.070172  6.204451     0.161491   -0.113083   -0.007097  
      8.248836  5.895434  0.479053     0.161491    0.113083    0.007097  
      0.473837  1.755090  6.204451     0.161491    0.113083   -0.007097  
      2.199211  7.041830  0.443829     0.088619   -0.186155   -0.086836  
      6.523463  0.608693  6.169228     0.088619   -0.186155    0.086836  
      6.560548  4.433955  0.443829     0.088619    0.186155   -0.086836  
      2.162126  3.216569  6.169228     0.088619    0.186155    0.086836  
      4.959438  4.934854  3.060318     0.034298   -0.007977    0.005264  
      3.763236  2.715669  8.785716     0.034298   -0.007977   -0.005264  
      0.598101  6.540931  3.060318     0.034298    0.007977    0.005264  
      8.124573  1.109593  8.785716     0.034298    0.007977   -0.005264  
      4.399996  4.877379  5.220957    -0.041680    0.045950   -0.014498  
      4.322678  2.773144 10.946356    -0.041680    0.045950    0.014498  
      0.038659  6.598406  5.220957    -0.041680   -0.045950   -0.014498  
      8.684015  1.052118 10.946356    -0.041680   -0.045950    0.014498  
      2.372443  2.124064  1.739431    -0.139094   -0.039520   -0.072796  
      6.350230  5.526460  7.464830    -0.139094   -0.039520    0.072796  
      6.733780  1.701198  1.739431    -0.139094    0.039520   -0.072796  
      1.988894  5.949326  7.464830    -0.139094    0.039520    0.072796  
      2.811679  6.048306  0.951557     0.104477   -0.114076   -0.036931  
      5.910995  1.602218  6.676955     0.104477   -0.114076    0.036931  
      7.173016  5.427480  0.951557     0.104477    0.114076   -0.036931  
      1.549658  2.223044  6.676955     0.104477    0.114076    0.036931  
      4.707181  4.302981  4.136493    -0.023488    0.015028    0.004129  
      4.015493  3.347543  9.861892    -0.023488    0.015028   -0.004129  
      0.345844  7.172805  4.136493    -0.023488   -0.015028    0.004129  
      8.376830  0.477719  9.861892    -0.023488   -0.015028   -0.004129  
      2.988324  1.397349  1.170667    -0.059867    0.016291   -0.078585  
      5.734350  6.253175  6.896065    -0.059867    0.016291    0.078585  
      7.349660  2.427913  1.170667    -0.059867   -0.016291   -0.078585  
      1.373013  5.222611  6.896065    -0.059867   -0.016291    0.078585  
      2.377273  5.572050  1.853153     0.032367   -0.030123   -0.007683  
      6.345400  2.078474  7.578551     0.032367   -0.030123    0.007683  
      6.738610  5.903736  1.853153     0.032367    0.030123   -0.007683  
      1.984064  1.746788  7.578551     0.032367    0.030123    0.007683  
      4.762692  3.195889  4.114365    -0.016659    0.003604    0.006040  
      3.959981  4.454636  9.839763    -0.016659    0.003604   -0.006040  
      0.401355  0.629373  4.114365    -0.016659   -0.003604    0.006040  
      8.321318  7.021150  9.839763    -0.016659   -0.003604   -0.006040  
      0.716092  4.851590  3.463003     0.015457   -0.012576   -0.000321  
      8.006581  2.798934  9.188402     0.015457   -0.012576    0.000321  
      5.077429  6.624195  3.463003     0.015457    0.012576   -0.000321  
      3.645245  1.026328  9.188402     0.015457    0.012576    0.000321  
      0.741173  3.152472  3.130741     0.011963   -0.013450    0.016575  
      7.981501  4.498052  8.856139     0.011963   -0.013450   -0.016575  
      5.102510  0.672790  3.130741     0.011963    0.013450    0.016575  
      3.620164  6.977734  8.856139     0.011963    0.013450   -0.016575  
      1.385738  3.727029  4.604545    -0.001042    0.002120    0.018548  
      7.336936  3.923495 10.329944    -0.001042    0.002120   -0.018548  
      5.747075  0.098233  4.604545    -0.001042   -0.002120    0.018548  
      2.975599  7.552291 10.329944    -0.001042   -0.002120   -0.018548  
      7.950181  4.680417  4.997469    -0.009443    0.008316   -0.023371  
      0.772493  2.970107 10.722868    -0.009443    0.008316    0.023371  
      3.588844  6.795369  4.997469    -0.009443   -0.008316   -0.023371  
      5.133830  0.855155 10.722868    -0.009443   -0.008316    0.023371  
      8.132399  3.031491  5.173692    -0.013623    0.011693   -0.002727  
      0.590274  4.619033 10.899090    -0.013623    0.011693    0.002727  
      3.771062  0.793771  5.173692    -0.013623   -0.011693   -0.002727  
      4.951611  6.856753 10.899090    -0.013623   -0.011693    0.002727  
      0.630904  3.881737  3.882366     0.025415   -0.025833    0.030217  
      8.091770  3.768787  9.607764     0.025415   -0.025833   -0.030217  
      4.992241  7.594049  3.882366     0.025415    0.025833    0.030217  
      3.730432  0.056475  9.607764     0.025415    0.025833   -0.030217  
      8.045811  3.792551  4.477018    -0.011531    0.010129   -0.048332  
      0.676863  3.857973 10.202416    -0.011531    0.010129    0.048332  
      3.684474  0.032711  4.477018    -0.011531   -0.010129   -0.048332  
      5.038200  7.617813 10.202416    -0.011531   -0.010129    0.048332  
      4.723729  3.820327  1.265207     0.036696    0.005862    0.096513  
      3.998945  3.830197  6.990605     0.036696    0.005862   -0.096513  
      0.362392  0.004935  1.265207     0.036696   -0.005862    0.096513  
      8.360281  7.645589  6.990605     0.036696   -0.005862   -0.096513  

 189 f  =    5.790259 THz    36.381272 2PiTHz  193.142255 cm-1    23.946596 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.036009    0.124271   -0.070868  
      5.851736  4.410083  7.778322    -0.036009   -0.124271   -0.070868  
      7.232275  0.584821  2.052923     0.036009   -0.124271   -0.070868  
      1.490399  7.065702  7.778322    -0.036009    0.124271   -0.070868  
      1.178486  1.789068  2.037196     0.083583    0.069203    0.023276  
      7.544188  5.861456  7.762595    -0.083583   -0.069203    0.023276  
      5.539823  2.036194  2.037196     0.083583   -0.069203    0.023276  
      3.182851  5.614330  7.762595    -0.083583    0.069203    0.023276  
      3.887500  5.580352  0.479053    -0.070911    0.060237   -0.041224  
      4.835174  2.070172  6.204451     0.070911   -0.060237   -0.041224  
      8.248836  5.895434  0.479053    -0.070911   -0.060237   -0.041224  
      0.473837  1.755090  6.204451     0.070911    0.060237   -0.041224  
      2.199211  7.041830  0.443829     0.005319    0.166991   -0.039208  
      6.523463  0.608693  6.169228    -0.005319   -0.166991   -0.039208  
      6.560548  4.433955  0.443829     0.005319   -0.166991   -0.039208  
      2.162126  3.216569  6.169228    -0.005319    0.166991   -0.039208  
      4.959438  4.934854  3.060318    -0.160856   -0.005393   -0.001535  
      3.763236  2.715669  8.785716     0.160856    0.005393   -0.001535  
      0.598101  6.540931  3.060318    -0.160856    0.005393   -0.001535  
      8.124573  1.109593  8.785716     0.160856   -0.005393   -0.001535  
      4.399996  4.877379  5.220957     0.017381    0.034117    0.042523  
      4.322678  2.773144 10.946356    -0.017381   -0.034117    0.042523  
      0.038659  6.598406  5.220957     0.017381   -0.034117    0.042523  
      8.684015  1.052118 10.946356    -0.017381    0.034117    0.042523  
      2.372443  2.124064  1.739431     0.089346    0.043643    0.071948  
      6.350230  5.526460  7.464830    -0.089346   -0.043643    0.071948  
      6.733780  1.701198  1.739431     0.089346   -0.043643    0.071948  
      1.988894  5.949326  7.464830    -0.089346    0.043643    0.071948  
      2.811679  6.048306  0.951557    -0.015692    0.135014   -0.018400  
      5.910995  1.602218  6.676955     0.015692   -0.135014   -0.018400  
      7.173016  5.427480  0.951557    -0.015692   -0.135014   -0.018400  
      1.549658  2.223044  6.676955     0.015692    0.135014   -0.018400  
      4.707181  4.302981  4.136493     0.006598    0.011804    0.046925  
      4.015493  3.347543  9.861892    -0.006598   -0.011804    0.046925  
      0.345844  7.172805  4.136493     0.006598   -0.011804    0.046925  
      8.376830  0.477719  9.861892    -0.006598    0.011804    0.046925  
      2.988324  1.397349  1.170667     0.043114   -0.007039    0.065009  
      5.734350  6.253175  6.896065    -0.043114    0.007039    0.065009  
      7.349660  2.427913  1.170667     0.043114    0.007039    0.065009  
      1.373013  5.222611  6.896065    -0.043114   -0.007039    0.065009  
      2.377273  5.572050  1.853153     0.001711    0.056544    0.007513  
      6.345400  2.078474  7.578551    -0.001711   -0.056544    0.007513  
      6.738610  5.903736  1.853153     0.001711   -0.056544    0.007513  
      1.984064  1.746788  7.578551    -0.001711    0.056544    0.007513  
      4.762692  3.195889  4.114365     0.039890    0.005225    0.026586  
      3.959981  4.454636  9.839763    -0.039890   -0.005225    0.026586  
      0.401355  0.629373  4.114365     0.039890   -0.005225    0.026586  
      8.321318  7.021150  9.839763    -0.039890    0.005225    0.026586  
      0.716092  4.851590  3.463003    -0.059469    0.031012   -0.039950  
      8.006581  2.798934  9.188402     0.059469   -0.031012   -0.039950  
      5.077429  6.624195  3.463003    -0.059469   -0.031012   -0.039950  
      3.645245  1.026328  9.188402     0.059469    0.031012   -0.039950  
      0.741173  3.152472  3.130741    -0.017732    0.023078   -0.042480  
      7.981501  4.498052  8.856139     0.017732   -0.023078   -0.042480  
      5.102510  0.672790  3.130741    -0.017732   -0.023078   -0.042480  
      3.620164  6.977734  8.856139     0.017732    0.023078   -0.042480  
      1.385738  3.727029  4.604545     0.024203    0.048766   -0.077685  
      7.336936  3.923495 10.329944    -0.024203   -0.048766   -0.077685  
      5.747075  0.098233  4.604545     0.024203   -0.048766   -0.077685  
      2.975599  7.552291 10.329944    -0.024203    0.048766   -0.077685  
      7.950181  4.680417  4.997469     0.023891   -0.037037    0.047058  
      0.772493  2.970107 10.722868    -0.023891    0.037037    0.047058  
      3.588844  6.795369  4.997469     0.023891    0.037037    0.047058  
      5.133830  0.855155 10.722868    -0.023891   -0.037037    0.047058  
      8.132399  3.031491  5.173692     0.086559   -0.035224    0.013866  
      0.590274  4.619033 10.899090    -0.086559    0.035224    0.013866  
      3.771062  0.793771  5.173692     0.086559    0.035224    0.013866  
      4.951611  6.856753 10.899090    -0.086559   -0.035224    0.013866  
      0.630904  3.881737  3.882366    -0.041461    0.088525   -0.153729  
      8.091770  3.768787  9.607764     0.041461   -0.088525   -0.153729  
      4.992241  7.594049  3.882366    -0.041461   -0.088525   -0.153729  
      3.730432  0.056475  9.607764     0.041461    0.088525   -0.153729  
      8.045811  3.792551  4.477018     0.091494   -0.097623    0.108742  
      0.676863  3.857973 10.202416    -0.091494    0.097623    0.108742  
      3.684474  0.032711  4.477018     0.091494    0.097623    0.108742  
      5.038200  7.617813 10.202416    -0.091494   -0.097623    0.108742  
      4.723729  3.820327  1.265207     0.065076   -0.030794    0.005406  
      3.998945  3.830197  6.990605    -0.065076    0.030794    0.005406  
      0.362392  0.004935  1.265207     0.065076    0.030794    0.005406  
      8.360281  7.645589  6.990605    -0.065076   -0.030794    0.005406  

 190 f  =    5.657868 THz    35.549433 2PiTHz  188.726156 cm-1    23.399070 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.035322   -0.039430   -0.033889  
      5.851736  4.410083  7.778322    -0.035322   -0.039430    0.033889  
      7.232275  0.584821  2.052923     0.035322   -0.039430    0.033889  
      1.490399  7.065702  7.778322     0.035322   -0.039430   -0.033889  
      1.178486  1.789068  2.037196     0.001377   -0.076976   -0.041900  
      7.544188  5.861456  7.762595     0.001377   -0.076976    0.041900  
      5.539823  2.036194  2.037196    -0.001377   -0.076976    0.041900  
      3.182851  5.614330  7.762595    -0.001377   -0.076976   -0.041900  
      3.887500  5.580352  0.479053    -0.050929    0.097817    0.043012  
      4.835174  2.070172  6.204451    -0.050929    0.097817   -0.043012  
      8.248836  5.895434  0.479053     0.050929    0.097817   -0.043012  
      0.473837  1.755090  6.204451     0.050929    0.097817    0.043012  
      2.199211  7.041830  0.443829    -0.099085    0.035891    0.002353  
      6.523463  0.608693  6.169228    -0.099085    0.035891   -0.002353  
      6.560548  4.433955  0.443829     0.099085    0.035891   -0.002353  
      2.162126  3.216569  6.169228     0.099085    0.035891    0.002353  
      4.959438  4.934854  3.060318     0.064823   -0.079335   -0.163628  
      3.763236  2.715669  8.785716     0.064823   -0.079335    0.163628  
      0.598101  6.540931  3.060318    -0.064823   -0.079335    0.163628  
      8.124573  1.109593  8.785716    -0.064823   -0.079335   -0.163628  
      4.399996  4.877379  5.220957     0.018560   -0.048531   -0.184875  
      4.322678  2.773144 10.946356     0.018560   -0.048531    0.184875  
      0.038659  6.598406  5.220957    -0.018560   -0.048531    0.184875  
      8.684015  1.052118 10.946356    -0.018560   -0.048531   -0.184875  
      2.372443  2.124064  1.739431     0.035186   -0.081557    0.055198  
      6.350230  5.526460  7.464830     0.035186   -0.081557   -0.055198  
      6.733780  1.701198  1.739431    -0.035186   -0.081557   -0.055198  
      1.988894  5.949326  7.464830    -0.035186   -0.081557    0.055198  
      2.811679  6.048306  0.951557    -0.068978    0.047667    0.013152  
      5.910995  1.602218  6.676955    -0.068978    0.047667   -0.013152  
      7.173016  5.427480  0.951557     0.068978    0.047667   -0.013152  
      1.549658  2.223044  6.676955     0.068978    0.047667    0.013152  
      4.707181  4.302981  4.136493    -0.142720   -0.067941   -0.181666  
      4.015493  3.347543  9.861892    -0.142720   -0.067941    0.181666  
      0.345844  7.172805  4.136493     0.142720   -0.067941    0.181666  
      8.376830  0.477719  9.861892     0.142720   -0.067941   -0.181666  
      2.988324  1.397349  1.170667     0.030738   -0.039298    0.059217  
      5.734350  6.253175  6.896065     0.030738   -0.039298   -0.059217  
      7.349660  2.427913  1.170667    -0.030738   -0.039298   -0.059217  
      1.373013  5.222611  6.896065    -0.030738   -0.039298    0.059217  
      2.377273  5.572050  1.853153    -0.023292    0.008459   -0.000194  
      6.345400  2.078474  7.578551    -0.023292    0.008459    0.000194  
      6.738610  5.903736  1.853153     0.023292    0.008459    0.000194  
      1.984064  1.746788  7.578551     0.023292    0.008459   -0.000194  
      4.762692  3.195889  4.114365    -0.130904   -0.023533   -0.074566  
      3.959981  4.454636  9.839763    -0.130904   -0.023533    0.074566  
      0.401355  0.629373  4.114365     0.130904   -0.023533    0.074566  
      8.321318  7.021150  9.839763     0.130904   -0.023533   -0.074566  
      0.716092  4.851590  3.463003     0.007072    0.001071   -0.009339  
      8.006581  2.798934  9.188402     0.007072    0.001071    0.009339  
      5.077429  6.624195  3.463003    -0.007072    0.001071    0.009339  
      3.645245  1.026328  9.188402    -0.007072    0.001071   -0.009339  
      0.741173  3.152472  3.130741    -0.004144   -0.000657   -0.010140  
      7.981501  4.498052  8.856139    -0.004144   -0.000657    0.010140  
      5.102510  0.672790  3.130741     0.004144   -0.000657    0.010140  
      3.620164  6.977734  8.856139     0.004144   -0.000657   -0.010140  
      1.385738  3.727029  4.604545     0.010178   -0.004029   -0.014782  
      7.336936  3.923495 10.329944     0.010178   -0.004029    0.014782  
      5.747075  0.098233  4.604545    -0.010178   -0.004029    0.014782  
      2.975599  7.552291 10.329944    -0.010178   -0.004029   -0.014782  
      7.950181  4.680417  4.997469     0.020550    0.024717   -0.013168  
      0.772493  2.970107 10.722868     0.020550    0.024717    0.013168  
      3.588844  6.795369  4.997469    -0.020550    0.024717    0.013168  
      5.133830  0.855155 10.722868    -0.020550    0.024717   -0.013168  
      8.132399  3.031491  5.173692     0.005217    0.024512    0.005210  
      0.590274  4.619033 10.899090     0.005217    0.024512   -0.005210  
      3.771062  0.793771  5.173692    -0.005217    0.024512   -0.005210  
      4.951611  6.856753 10.899090    -0.005217    0.024512    0.005210  
      0.630904  3.881737  3.882366     0.026652   -0.004423   -0.036982  
      8.091770  3.768787  9.607764     0.026652   -0.004423    0.036982  
      4.992241  7.594049  3.882366    -0.026652   -0.004423    0.036982  
      3.730432  0.056475  9.607764    -0.026652   -0.004423   -0.036982  
      8.045811  3.792551  4.477018     0.035071    0.063020   -0.011135  
      0.676863  3.857973 10.202416     0.035071    0.063020    0.011135  
      3.684474  0.032711  4.477018    -0.035071    0.063020    0.011135  
      5.038200  7.617813 10.202416    -0.035071    0.063020   -0.011135  
      4.723729  3.820327  1.265207     0.104927    0.110377   -0.005702  
      3.998945  3.830197  6.990605     0.104927    0.110377    0.005702  
      0.362392  0.004935  1.265207    -0.104927    0.110377    0.005702  
      8.360281  7.645589  6.990605    -0.104927    0.110377   -0.005702  

 191 f  =    5.646306 THz    35.476785 2PiTHz  188.340480 cm-1    23.351252 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.001929   -0.076401    0.064916  
      5.851736  4.410083  7.778322    -0.001929   -0.076401   -0.064916  
      7.232275  0.584821  2.052923    -0.001929    0.076401    0.064916  
      1.490399  7.065702  7.778322    -0.001929    0.076401   -0.064916  
      1.178486  1.789068  2.037196    -0.037535   -0.024217    0.000617  
      7.544188  5.861456  7.762595    -0.037535   -0.024217   -0.000617  
      5.539823  2.036194  2.037196    -0.037535    0.024217    0.000617  
      3.182851  5.614330  7.762595    -0.037535    0.024217   -0.000617  
      3.887500  5.580352  0.479053    -0.059026   -0.039610   -0.021754  
      4.835174  2.070172  6.204451    -0.059026   -0.039610    0.021754  
      8.248836  5.895434  0.479053    -0.059026    0.039610   -0.021754  
      0.473837  1.755090  6.204451    -0.059026    0.039610    0.021754  
      2.199211  7.041830  0.443829    -0.087575   -0.084909    0.022896  
      6.523463  0.608693  6.169228    -0.087575   -0.084909   -0.022896  
      6.560548  4.433955  0.443829    -0.087575    0.084909    0.022896  
      2.162126  3.216569  6.169228    -0.087575    0.084909   -0.022896  
      4.959438  4.934854  3.060318     0.094360   -0.117107    0.054572  
      3.763236  2.715669  8.785716     0.094360   -0.117107   -0.054572  
      0.598101  6.540931  3.060318     0.094360    0.117107    0.054572  
      8.124573  1.109593  8.785716     0.094360    0.117107   -0.054572  
      4.399996  4.877379  5.220957     0.073064   -0.010116    0.044516  
      4.322678  2.773144 10.946356     0.073064   -0.010116   -0.044516  
      0.038659  6.598406  5.220957     0.073064    0.010116    0.044516  
      8.684015  1.052118 10.946356     0.073064    0.010116   -0.044516  
      2.372443  2.124064  1.739431    -0.009013   -0.066211    0.058596  
      6.350230  5.526460  7.464830    -0.009013   -0.066211   -0.058596  
      6.733780  1.701198  1.739431    -0.009013    0.066211    0.058596  
      1.988894  5.949326  7.464830    -0.009013    0.066211   -0.058596  
      2.811679  6.048306  0.951557     0.012367    0.013642    0.079137  
      5.910995  1.602218  6.676955     0.012367    0.013642   -0.079137  
      7.173016  5.427480  0.951557     0.012367   -0.013642    0.079137  
      1.549658  2.223044  6.676955     0.012367   -0.013642   -0.079137  
      4.707181  4.302981  4.136493     0.061372   -0.059635    0.066715  
      4.015493  3.347543  9.861892     0.061372   -0.059635   -0.066715  
      0.345844  7.172805  4.136493     0.061372    0.059635    0.066715  
      8.376830  0.477719  9.861892     0.061372    0.059635   -0.066715  
      2.988324  1.397349  1.170667     0.001406   -0.026871    0.031019  
      5.734350  6.253175  6.896065     0.001406   -0.026871   -0.031019  
      7.349660  2.427913  1.170667     0.001406    0.026871    0.031019  
      1.373013  5.222611  6.896065     0.001406    0.026871   -0.031019  
      2.377273  5.572050  1.853153     0.043149    0.041410    0.062384  
      6.345400  2.078474  7.578551     0.043149    0.041410   -0.062384  
      6.738610  5.903736  1.853153     0.043149   -0.041410    0.062384  
      1.984064  1.746788  7.578551     0.043149   -0.041410   -0.062384  
      4.762692  3.195889  4.114365     0.010444   -0.017620    0.029825  
      3.959981  4.454636  9.839763     0.010444   -0.017620   -0.029825  
      0.401355  0.629373  4.114365     0.010444    0.017620    0.029825  
      8.321318  7.021150  9.839763     0.010444    0.017620   -0.029825  
      0.716092  4.851590  3.463003    -0.029676    0.019205    0.003943  
      8.006581  2.798934  9.188402    -0.029676    0.019205   -0.003943  
      5.077429  6.624195  3.463003    -0.029676   -0.019205    0.003943  
      3.645245  1.026328  9.188402    -0.029676   -0.019205   -0.003943  
      0.741173  3.152472  3.130741     0.021907    0.020446   -0.020322  
      7.981501  4.498052  8.856139     0.021907    0.020446    0.020322  
      5.102510  0.672790  3.130741     0.021907   -0.020446   -0.020322  
      3.620164  6.977734  8.856139     0.021907   -0.020446    0.020322  
      1.385738  3.727029  4.604545     0.030025    0.028710   -0.027267  
      7.336936  3.923495 10.329944     0.030025    0.028710    0.027267  
      5.747075  0.098233  4.604545     0.030025   -0.028710   -0.027267  
      2.975599  7.552291 10.329944     0.030025   -0.028710    0.027267  
      7.950181  4.680417  4.997469    -0.005742   -0.077286    0.031146  
      0.772493  2.970107 10.722868    -0.005742   -0.077286   -0.031146  
      3.588844  6.795369  4.997469    -0.005742    0.077286    0.031146  
      5.133830  0.855155 10.722868    -0.005742    0.077286   -0.031146  
      8.132399  3.031491  5.173692     0.098784   -0.066015    0.021956  
      0.590274  4.619033 10.899090     0.098784   -0.066015   -0.021956  
      3.771062  0.793771  5.173692     0.098784    0.066015    0.021956  
      4.951611  6.856753 10.899090     0.098784    0.066015   -0.021956  
      0.630904  3.881737  3.882366     0.043323    0.032090   -0.041309  
      8.091770  3.768787  9.607764     0.043323    0.032090    0.041309  
      4.992241  7.594049  3.882366     0.043323   -0.032090   -0.041309  
      3.730432  0.056475  9.607764     0.043323   -0.032090    0.041309  
      8.045811  3.792551  4.477018     0.122372   -0.253164    0.090422  
      0.676863  3.857973 10.202416     0.122372   -0.253164   -0.090422  
      3.684474  0.032711  4.477018     0.122372    0.253164    0.090422  
      5.038200  7.617813 10.202416     0.122372    0.253164   -0.090422  
      4.723729  3.820327  1.265207    -0.167225    0.018518    0.021915  
      3.998945  3.830197  6.990605    -0.167225    0.018518   -0.021915  
      0.362392  0.004935  1.265207    -0.167225   -0.018518    0.021915  
      8.360281  7.645589  6.990605    -0.167225   -0.018518   -0.021915  

 192 f  =    5.621444 THz    35.320575 2PiTHz  187.511188 cm-1    23.248433 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.084838   -0.138312    0.182744  
      5.851736  4.410083  7.778322    -0.084838    0.138312    0.182744  
      7.232275  0.584821  2.052923    -0.084838   -0.138312   -0.182744  
      1.490399  7.065702  7.778322     0.084838    0.138312   -0.182744  
      1.178486  1.789068  2.037196    -0.138090    0.097247    0.029700  
      7.544188  5.861456  7.762595     0.138090   -0.097247    0.029700  
      5.539823  2.036194  2.037196     0.138090    0.097247   -0.029700  
      3.182851  5.614330  7.762595    -0.138090   -0.097247   -0.029700  
      3.887500  5.580352  0.479053     0.056387    0.073864    0.128419  
      4.835174  2.070172  6.204451    -0.056387   -0.073864    0.128419  
      8.248836  5.895434  0.479053    -0.056387    0.073864   -0.128419  
      0.473837  1.755090  6.204451     0.056387   -0.073864   -0.128419  
      2.199211  7.041830  0.443829    -0.006545    0.002813    0.043553  
      6.523463  0.608693  6.169228     0.006545   -0.002813    0.043553  
      6.560548  4.433955  0.443829     0.006545    0.002813   -0.043553  
      2.162126  3.216569  6.169228    -0.006545   -0.002813   -0.043553  
      4.959438  4.934854  3.060318    -0.054451   -0.027767   -0.038283  
      3.763236  2.715669  8.785716     0.054451    0.027767   -0.038283  
      0.598101  6.540931  3.060318     0.054451   -0.027767    0.038283  
      8.124573  1.109593  8.785716    -0.054451    0.027767    0.038283  
      4.399996  4.877379  5.220957     0.028360   -0.049012   -0.025570  
      4.322678  2.773144 10.946356    -0.028360    0.049012   -0.025570  
      0.038659  6.598406  5.220957    -0.028360   -0.049012    0.025570  
      8.684015  1.052118 10.946356     0.028360    0.049012    0.025570  
      2.372443  2.124064  1.739431    -0.135264    0.045790   -0.095714  
      6.350230  5.526460  7.464830     0.135264   -0.045790   -0.095714  
      6.733780  1.701198  1.739431     0.135264    0.045790    0.095714  
      1.988894  5.949326  7.464830    -0.135264   -0.045790    0.095714  
      2.811679  6.048306  0.951557    -0.019283   -0.008197    0.030012  
      5.910995  1.602218  6.676955     0.019283    0.008197    0.030012  
      7.173016  5.427480  0.951557     0.019283   -0.008197   -0.030012  
      1.549658  2.223044  6.676955    -0.019283    0.008197   -0.030012  
      4.707181  4.302981  4.136493    -0.071265   -0.039229   -0.054739  
      4.015493  3.347543  9.861892     0.071265    0.039229   -0.054739  
      0.345844  7.172805  4.136493     0.071265   -0.039229    0.054739  
      8.376830  0.477719  9.861892    -0.071265    0.039229    0.054739  
      2.988324  1.397349  1.170667    -0.093988    0.039862   -0.122033  
      5.734350  6.253175  6.896065     0.093988   -0.039862   -0.122033  
      7.349660  2.427913  1.170667     0.093988    0.039862    0.122033  
      1.373013  5.222611  6.896065    -0.093988   -0.039862    0.122033  
      2.377273  5.572050  1.853153    -0.025837   -0.026610   -0.013393  
      6.345400  2.078474  7.578551     0.025837    0.026610   -0.013393  
      6.738610  5.903736  1.853153     0.025837   -0.026610    0.013393  
      1.984064  1.746788  7.578551    -0.025837    0.026610    0.013393  
      4.762692  3.195889  4.114365    -0.052068   -0.012664   -0.027920  
      3.959981  4.454636  9.839763     0.052068    0.012664   -0.027920  
      0.401355  0.629373  4.114365     0.052068   -0.012664    0.027920  
      8.321318  7.021150  9.839763    -0.052068    0.012664    0.027920  
      0.716092  4.851590  3.463003     0.033646   -0.004969    0.023880  
      8.006581  2.798934  9.188402    -0.033646    0.004969    0.023880  
      5.077429  6.624195  3.463003    -0.033646   -0.004969   -0.023880  
      3.645245  1.026328  9.188402     0.033646    0.004969   -0.023880  
      0.741173  3.152472  3.130741     0.036339   -0.003703    0.031570  
      7.981501  4.498052  8.856139    -0.036339    0.003703    0.031570  
      5.102510  0.672790  3.130741    -0.036339   -0.003703   -0.031570  
      3.620164  6.977734  8.856139     0.036339    0.003703   -0.031570  
      1.385738  3.727029  4.604545     0.008432   -0.003953    0.047181  
      7.336936  3.923495 10.329944    -0.008432    0.003953    0.047181  
      5.747075  0.098233  4.604545    -0.008432   -0.003953   -0.047181  
      2.975599  7.552291 10.329944     0.008432    0.003953   -0.047181  
      7.950181  4.680417  4.997469    -0.000506    0.002728   -0.008368  
      0.772493  2.970107 10.722868     0.000506   -0.002728   -0.008368  
      3.588844  6.795369  4.997469     0.000506    0.002728    0.008368  
      5.133830  0.855155 10.722868    -0.000506   -0.002728    0.008368  
      8.132399  3.031491  5.173692    -0.015712   -0.001209   -0.014193  
      0.590274  4.619033 10.899090     0.015712    0.001209   -0.014193  
      3.771062  0.793771  5.173692     0.015712   -0.001209    0.014193  
      4.951611  6.856753 10.899090    -0.015712    0.001209    0.014193  
      0.630904  3.881737  3.882366     0.094569   -0.003130    0.102577  
      8.091770  3.768787  9.607764    -0.094569    0.003130    0.102577  
      4.992241  7.594049  3.882366    -0.094569   -0.003130   -0.102577  
      3.730432  0.056475  9.607764     0.094569    0.003130   -0.102577  
      8.045811  3.792551  4.477018     0.031732    0.016574   -0.035994  
      0.676863  3.857973 10.202416    -0.031732   -0.016574   -0.035994  
      3.684474  0.032711  4.477018    -0.031732    0.016574    0.035994  
      5.038200  7.617813 10.202416     0.031732   -0.016574    0.035994  
      4.723729  3.820327  1.265207     0.046150   -0.064313   -0.135969  
      3.998945  3.830197  6.990605    -0.046150    0.064313   -0.135969  
      0.362392  0.004935  1.265207    -0.046150   -0.064313    0.135969  
      8.360281  7.645589  6.990605     0.046150    0.064313    0.135969  

 193 f  =    5.594555 THz    35.151628 2PiTHz  186.614276 cm-1    23.137230 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.010312   -0.097342    0.078137  
      5.851736  4.410083  7.778322     0.010312    0.097342    0.078137  
      7.232275  0.584821  2.052923    -0.010312    0.097342    0.078137  
      1.490399  7.065702  7.778322     0.010312   -0.097342    0.078137  
      1.178486  1.789068  2.037196    -0.027300   -0.075291    0.048942  
      7.544188  5.861456  7.762595     0.027300    0.075291    0.048942  
      5.539823  2.036194  2.037196    -0.027300    0.075291    0.048942  
      3.182851  5.614330  7.762595     0.027300   -0.075291    0.048942  
      3.887500  5.580352  0.479053     0.004576   -0.058036    0.062464  
      4.835174  2.070172  6.204451    -0.004576    0.058036    0.062464  
      8.248836  5.895434  0.479053     0.004576    0.058036    0.062464  
      0.473837  1.755090  6.204451    -0.004576   -0.058036    0.062464  
      2.199211  7.041830  0.443829    -0.064019   -0.149329   -0.164180  
      6.523463  0.608693  6.169228     0.064019    0.149329   -0.164180  
      6.560548  4.433955  0.443829    -0.064019    0.149329   -0.164180  
      2.162126  3.216569  6.169228     0.064019   -0.149329   -0.164180  
      4.959438  4.934854  3.060318     0.036229   -0.144019   -0.009551  
      3.763236  2.715669  8.785716    -0.036229    0.144019   -0.009551  
      0.598101  6.540931  3.060318     0.036229    0.144019   -0.009551  
      8.124573  1.109593  8.785716    -0.036229   -0.144019   -0.009551  
      4.399996  4.877379  5.220957    -0.073431   -0.053450   -0.046617  
      4.322678  2.773144 10.946356     0.073431    0.053450   -0.046617  
      0.038659  6.598406  5.220957    -0.073431    0.053450   -0.046617  
      8.684015  1.052118 10.946356     0.073431   -0.053450   -0.046617  
      2.372443  2.124064  1.739431    -0.000718   -0.091651    0.099743  
      6.350230  5.526460  7.464830     0.000718    0.091651    0.099743  
      6.733780  1.701198  1.739431    -0.000718    0.091651    0.099743  
      1.988894  5.949326  7.464830     0.000718   -0.091651    0.099743  
      2.811679  6.048306  0.951557     0.066332    0.066046    0.083933  
      5.910995  1.602218  6.676955    -0.066332   -0.066046    0.083933  
      7.173016  5.427480  0.951557     0.066332   -0.066046    0.083933  
      1.549658  2.223044  6.676955    -0.066332    0.066046    0.083933  
      4.707181  4.302981  4.136493    -0.043782   -0.093798   -0.012956  
      4.015493  3.347543  9.861892     0.043782    0.093798   -0.012956  
      0.345844  7.172805  4.136493    -0.043782    0.093798   -0.012956  
      8.376830  0.477719  9.861892     0.043782   -0.093798   -0.012956  
      2.988324  1.397349  1.170667     0.005649   -0.036147    0.045739  
      5.734350  6.253175  6.896065    -0.005649    0.036147    0.045739  
      7.349660  2.427913  1.170667     0.005649    0.036147    0.045739  
      1.373013  5.222611  6.896065    -0.005649   -0.036147    0.045739  
      2.377273  5.572050  1.853153     0.070607    0.100902    0.092969  
      6.345400  2.078474  7.578551    -0.070607   -0.100902    0.092969  
      6.738610  5.903736  1.853153     0.070607   -0.100902    0.092969  
      1.984064  1.746788  7.578551    -0.070607    0.100902    0.092969  
      4.762692  3.195889  4.114365    -0.025948   -0.027365    0.005499  
      3.959981  4.454636  9.839763     0.025948    0.027365    0.005499  
      0.401355  0.629373  4.114365    -0.025948    0.027365    0.005499  
      8.321318  7.021150  9.839763     0.025948   -0.027365    0.005499  
      0.716092  4.851590  3.463003    -0.039183    0.015570   -0.004253  
      8.006581  2.798934  9.188402     0.039183   -0.015570   -0.004253  
      5.077429  6.624195  3.463003    -0.039183   -0.015570   -0.004253  
      3.645245  1.026328  9.188402     0.039183    0.015570   -0.004253  
      0.741173  3.152472  3.130741    -0.033960    0.016706   -0.028274  
      7.981501  4.498052  8.856139     0.033960   -0.016706   -0.028274  
      5.102510  0.672790  3.130741    -0.033960   -0.016706   -0.028274  
      3.620164  6.977734  8.856139     0.033960    0.016706   -0.028274  
      1.385738  3.727029  4.604545    -0.002950   -0.002491   -0.043805  
      7.336936  3.923495 10.329944     0.002950    0.002491   -0.043805  
      5.747075  0.098233  4.604545    -0.002950    0.002491   -0.043805  
      2.975599  7.552291 10.329944     0.002950   -0.002491   -0.043805  
      7.950181  4.680417  4.997469    -0.006830   -0.032376    0.036501  
      0.772493  2.970107 10.722868     0.006830    0.032376    0.036501  
      3.588844  6.795369  4.997469    -0.006830    0.032376    0.036501  
      5.133830  0.855155 10.722868     0.006830   -0.032376    0.036501  
      8.132399  3.031491  5.173692     0.020887   -0.035777    0.000879  
      0.590274  4.619033 10.899090    -0.020887    0.035777    0.000879  
      3.771062  0.793771  5.173692     0.020887    0.035777    0.000879  
      4.951611  6.856753 10.899090    -0.020887   -0.035777    0.000879  
      0.630904  3.881737  3.882366    -0.092540    0.028726   -0.069018  
      8.091770  3.768787  9.607764     0.092540   -0.028726   -0.069018  
      4.992241  7.594049  3.882366    -0.092540   -0.028726   -0.069018  
      3.730432  0.056475  9.607764     0.092540    0.028726   -0.069018  
      8.045811  3.792551  4.477018    -0.022784   -0.080524    0.071283  
      0.676863  3.857973 10.202416     0.022784    0.080524    0.071283  
      3.684474  0.032711  4.477018    -0.022784    0.080524    0.071283  
      5.038200  7.617813 10.202416     0.022784   -0.080524    0.071283  
      4.723729  3.820327  1.265207    -0.057111   -0.092334   -0.102135  
      3.998945  3.830197  6.990605     0.057111    0.092334   -0.102135  
      0.362392  0.004935  1.265207    -0.057111    0.092334   -0.102135  
      8.360281  7.645589  6.990605     0.057111   -0.092334   -0.102135  

 194 f  =    5.442954 THz    34.199089 2PiTHz  181.557399 cm-1    22.510257 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.092210   -0.053721    0.164742  
      5.851736  4.410083  7.778322    -0.092210    0.053721    0.164742  
      7.232275  0.584821  2.052923     0.092210    0.053721    0.164742  
      1.490399  7.065702  7.778322    -0.092210   -0.053721    0.164742  
      1.178486  1.789068  2.037196    -0.000165    0.052791   -0.122963  
      7.544188  5.861456  7.762595     0.000165   -0.052791   -0.122963  
      5.539823  2.036194  2.037196    -0.000165   -0.052791   -0.122963  
      3.182851  5.614330  7.762595     0.000165    0.052791   -0.122963  
      3.887500  5.580352  0.479053    -0.062768    0.082391    0.053462  
      4.835174  2.070172  6.204451     0.062768   -0.082391    0.053462  
      8.248836  5.895434  0.479053    -0.062768   -0.082391    0.053462  
      0.473837  1.755090  6.204451     0.062768    0.082391    0.053462  
      2.199211  7.041830  0.443829    -0.117771    0.001026   -0.020294  
      6.523463  0.608693  6.169228     0.117771   -0.001026   -0.020294  
      6.560548  4.433955  0.443829    -0.117771   -0.001026   -0.020294  
      2.162126  3.216569  6.169228     0.117771    0.001026   -0.020294  
      4.959438  4.934854  3.060318    -0.103909    0.058209    0.019750  
      3.763236  2.715669  8.785716     0.103909   -0.058209    0.019750  
      0.598101  6.540931  3.060318    -0.103909   -0.058209    0.019750  
      8.124573  1.109593  8.785716     0.103909    0.058209    0.019750  
      4.399996  4.877379  5.220957    -0.218731   -0.101313   -0.020692  
      4.322678  2.773144 10.946356     0.218731    0.101313   -0.020692  
      0.038659  6.598406  5.220957    -0.218731    0.101313   -0.020692  
      8.684015  1.052118 10.946356     0.218731   -0.101313   -0.020692  
      2.372443  2.124064  1.739431     0.009357    0.034528   -0.056254  
      6.350230  5.526460  7.464830    -0.009357   -0.034528   -0.056254  
      6.733780  1.701198  1.739431     0.009357   -0.034528   -0.056254  
      1.988894  5.949326  7.464830    -0.009357    0.034528   -0.056254  
      2.811679  6.048306  0.951557    -0.072289    0.047550    0.025312  
      5.910995  1.602218  6.676955     0.072289   -0.047550    0.025312  
      7.173016  5.427480  0.951557    -0.072289   -0.047550    0.025312  
      1.549658  2.223044  6.676955     0.072289    0.047550    0.025312  
      4.707181  4.302981  4.136493     0.024581   -0.014377    0.009798  
      4.015493  3.347543  9.861892    -0.024581    0.014377    0.009798  
      0.345844  7.172805  4.136493     0.024581    0.014377    0.009798  
      8.376830  0.477719  9.861892    -0.024581   -0.014377    0.009798  
      2.988324  1.397349  1.170667    -0.008640    0.029050   -0.053625  
      5.734350  6.253175  6.896065     0.008640   -0.029050   -0.053625  
      7.349660  2.427913  1.170667    -0.008640   -0.029050   -0.053625  
      1.373013  5.222611  6.896065     0.008640    0.029050   -0.053625  
      2.377273  5.572050  1.853153    -0.016236    0.018327    0.012665  
      6.345400  2.078474  7.578551     0.016236   -0.018327    0.012665  
      6.738610  5.903736  1.853153    -0.016236   -0.018327    0.012665  
      1.984064  1.746788  7.578551     0.016236    0.018327    0.012665  
      4.762692  3.195889  4.114365     0.094902    0.000212    0.005606  
      3.959981  4.454636  9.839763    -0.094902   -0.000212    0.005606  
      0.401355  0.629373  4.114365     0.094902   -0.000212    0.005606  
      8.321318  7.021150  9.839763    -0.094902    0.000212    0.005606  
      0.716092  4.851590  3.463003    -0.009799   -0.004396   -0.027274  
      8.006581  2.798934  9.188402     0.009799    0.004396   -0.027274  
      5.077429  6.624195  3.463003    -0.009799    0.004396   -0.027274  
      3.645245  1.026328  9.188402     0.009799   -0.004396   -0.027274  
      0.741173  3.152472  3.130741    -0.017791   -0.009371   -0.021275  
      7.981501  4.498052  8.856139     0.017791    0.009371   -0.021275  
      5.102510  0.672790  3.130741    -0.017791    0.009371   -0.021275  
      3.620164  6.977734  8.856139     0.017791   -0.009371   -0.021275  
      1.385738  3.727029  4.604545    -0.001415   -0.003393   -0.033611  
      7.336936  3.923495 10.329944     0.001415    0.003393   -0.033611  
      5.747075  0.098233  4.604545    -0.001415    0.003393   -0.033611  
      2.975599  7.552291 10.329944     0.001415   -0.003393   -0.033611  
      7.950181  4.680417  4.997469     0.007801    0.024701   -0.023097  
      0.772493  2.970107 10.722868    -0.007801   -0.024701   -0.023097  
      3.588844  6.795369  4.997469     0.007801   -0.024701   -0.023097  
      5.133830  0.855155 10.722868    -0.007801    0.024701   -0.023097  
      8.132399  3.031491  5.173692    -0.006599    0.023348   -0.002608  
      0.590274  4.619033 10.899090     0.006599   -0.023348   -0.002608  
      3.771062  0.793771  5.173692    -0.006599   -0.023348   -0.002608  
      4.951611  6.856753 10.899090     0.006599    0.023348   -0.002608  
      0.630904  3.881737  3.882366    -0.033566   -0.014606   -0.089145  
      8.091770  3.768787  9.607764     0.033566    0.014606   -0.089145  
      4.992241  7.594049  3.882366    -0.033566    0.014606   -0.089145  
      3.730432  0.056475  9.607764     0.033566   -0.014606   -0.089145  
      8.045811  3.792551  4.477018    -0.015760    0.057279   -0.041282  
      0.676863  3.857973 10.202416     0.015760   -0.057279   -0.041282  
      3.684474  0.032711  4.477018    -0.015760   -0.057279   -0.041282  
      5.038200  7.617813 10.202416     0.015760    0.057279   -0.041282  
      4.723729  3.820327  1.265207    -0.115219    0.168730    0.067741  
      3.998945  3.830197  6.990605     0.115219   -0.168730    0.067741  
      0.362392  0.004935  1.265207    -0.115219   -0.168730    0.067741  
      8.360281  7.645589  6.990605     0.115219    0.168730    0.067741  

 195 f  =    5.410194 THz    33.993249 2PiTHz  180.464629 cm-1    22.374770 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.007299    0.035768   -0.086825  
      5.851736  4.410083  7.778322    -0.007299   -0.035768   -0.086825  
      7.232275  0.584821  2.052923    -0.007299    0.035768    0.086825  
      1.490399  7.065702  7.778322     0.007299   -0.035768    0.086825  
      1.178486  1.789068  2.037196     0.035758    0.011040    0.064795  
      7.544188  5.861456  7.762595    -0.035758   -0.011040    0.064795  
      5.539823  2.036194  2.037196    -0.035758    0.011040   -0.064795  
      3.182851  5.614330  7.762595     0.035758   -0.011040   -0.064795  
      3.887500  5.580352  0.479053     0.172117    0.175112    0.122493  
      4.835174  2.070172  6.204451    -0.172117   -0.175112    0.122493  
      8.248836  5.895434  0.479053    -0.172117    0.175112   -0.122493  
      0.473837  1.755090  6.204451     0.172117   -0.175112   -0.122493  
      2.199211  7.041830  0.443829    -0.092584   -0.125184   -0.067599  
      6.523463  0.608693  6.169228     0.092584    0.125184   -0.067599  
      6.560548  4.433955  0.443829     0.092584   -0.125184    0.067599  
      2.162126  3.216569  6.169228    -0.092584    0.125184    0.067599  
      4.959438  4.934854  3.060318    -0.078895    0.107172   -0.009378  
      3.763236  2.715669  8.785716     0.078895   -0.107172   -0.009378  
      0.598101  6.540931  3.060318     0.078895    0.107172    0.009378  
      8.124573  1.109593  8.785716    -0.078895   -0.107172    0.009378  
      4.399996  4.877379  5.220957     0.122695    0.025711    0.042212  
      4.322678  2.773144 10.946356    -0.122695   -0.025711    0.042212  
      0.038659  6.598406  5.220957    -0.122695    0.025711   -0.042212  
      8.684015  1.052118 10.946356     0.122695   -0.025711   -0.042212  
      2.372443  2.124064  1.739431     0.049354   -0.029349    0.078652  
      6.350230  5.526460  7.464830    -0.049354    0.029349    0.078652  
      6.733780  1.701198  1.739431    -0.049354   -0.029349   -0.078652  
      1.988894  5.949326  7.464830     0.049354    0.029349   -0.078652  
      2.811679  6.048306  0.951557    -0.012652   -0.054729   -0.043655  
      5.910995  1.602218  6.676955     0.012652    0.054729   -0.043655  
      7.173016  5.427480  0.951557     0.012652   -0.054729    0.043655  
      1.549658  2.223044  6.676955    -0.012652    0.054729    0.043655  
      4.707181  4.302981  4.136493    -0.079318    0.058896   -0.035140  
      4.015493  3.347543  9.861892     0.079318   -0.058896   -0.035140  
      0.345844  7.172805  4.136493     0.079318    0.058896    0.035140  
      8.376830  0.477719  9.861892    -0.079318   -0.058896    0.035140  
      2.988324  1.397349  1.170667     0.027147   -0.031713    0.066177  
      5.734350  6.253175  6.896065    -0.027147    0.031713    0.066177  
      7.349660  2.427913  1.170667    -0.027147   -0.031713   -0.066177  
      1.373013  5.222611  6.896065     0.027147    0.031713   -0.066177  
      2.377273  5.572050  1.853153    -0.026467   -0.060365   -0.047749  
      6.345400  2.078474  7.578551     0.026467    0.060365   -0.047749  
      6.738610  5.903736  1.853153     0.026467   -0.060365    0.047749  
      1.984064  1.746788  7.578551    -0.026467    0.060365    0.047749  
      4.762692  3.195889  4.114365    -0.076878    0.013928   -0.036680  
      3.959981  4.454636  9.839763     0.076878   -0.013928   -0.036680  
      0.401355  0.629373  4.114365     0.076878    0.013928    0.036680  
      8.321318  7.021150  9.839763    -0.076878   -0.013928    0.036680  
      0.716092  4.851590  3.463003    -0.021272    0.035201   -0.003744  
      8.006581  2.798934  9.188402     0.021272   -0.035201   -0.003744  
      5.077429  6.624195  3.463003     0.021272    0.035201    0.003744  
      3.645245  1.026328  9.188402    -0.021272   -0.035201    0.003744  
      0.741173  3.152472  3.130741    -0.009656    0.032867   -0.010471  
      7.981501  4.498052  8.856139     0.009656   -0.032867   -0.010471  
      5.102510  0.672790  3.130741     0.009656    0.032867    0.010471  
      3.620164  6.977734  8.856139    -0.009656   -0.032867    0.010471  
      1.385738  3.727029  4.604545    -0.005249    0.030801   -0.015509  
      7.336936  3.923495 10.329944     0.005249   -0.030801   -0.015509  
      5.747075  0.098233  4.604545     0.005249    0.030801    0.015509  
      2.975599  7.552291 10.329944    -0.005249   -0.030801    0.015509  
      7.950181  4.680417  4.997469    -0.004398    0.003239    0.020934  
      0.772493  2.970107 10.722868     0.004398   -0.003239    0.020934  
      3.588844  6.795369  4.997469     0.004398    0.003239   -0.020934  
      5.133830  0.855155 10.722868    -0.004398   -0.003239   -0.020934  
      8.132399  3.031491  5.173692     0.001591   -0.003871   -0.016770  
      0.590274  4.619033 10.899090    -0.001591    0.003871   -0.016770  
      3.771062  0.793771  5.173692    -0.001591   -0.003871    0.016770  
      4.951611  6.856753 10.899090     0.001591    0.003871    0.016770  
      0.630904  3.881737  3.882366    -0.040450    0.114243   -0.031144  
      8.091770  3.768787  9.607764     0.040450   -0.114243   -0.031144  
      4.992241  7.594049  3.882366     0.040450    0.114243    0.031144  
      3.730432  0.056475  9.607764    -0.040450   -0.114243    0.031144  
      8.045811  3.792551  4.477018    -0.013696    0.050144    0.013957  
      0.676863  3.857973 10.202416     0.013696   -0.050144    0.013957  
      3.684474  0.032711  4.477018     0.013696    0.050144   -0.013957  
      5.038200  7.617813 10.202416    -0.013696   -0.050144   -0.013957  
      4.723729  3.820327  1.265207     0.047094    0.117583   -0.104037  
      3.998945  3.830197  6.990605    -0.047094   -0.117583   -0.104037  
      0.362392  0.004935  1.265207    -0.047094    0.117583    0.104037  
      8.360281  7.645589  6.990605     0.047094   -0.117583    0.104037  

 196 f  =    5.395282 THz    33.899558 2PiTHz  179.967239 cm-1    22.313102 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.006106   -0.014827    0.107705  
      5.851736  4.410083  7.778322     0.006106   -0.014827   -0.107705  
      7.232275  0.584821  2.052923     0.006106    0.014827    0.107705  
      1.490399  7.065702  7.778322     0.006106    0.014827   -0.107705  
      1.178486  1.789068  2.037196    -0.026029    0.014702   -0.077946  
      7.544188  5.861456  7.762595    -0.026029    0.014702    0.077946  
      5.539823  2.036194  2.037196    -0.026029   -0.014702   -0.077946  
      3.182851  5.614330  7.762595    -0.026029   -0.014702    0.077946  
      3.887500  5.580352  0.479053    -0.129815   -0.025830   -0.071935  
      4.835174  2.070172  6.204451    -0.129815   -0.025830    0.071935  
      8.248836  5.895434  0.479053    -0.129815    0.025830   -0.071935  
      0.473837  1.755090  6.204451    -0.129815    0.025830    0.071935  
      2.199211  7.041830  0.443829    -0.071844    0.034166   -0.020273  
      6.523463  0.608693  6.169228    -0.071844    0.034166    0.020273  
      6.560548  4.433955  0.443829    -0.071844   -0.034166   -0.020273  
      2.162126  3.216569  6.169228    -0.071844   -0.034166    0.020273  
      4.959438  4.934854  3.060318     0.004496    0.156362   -0.023592  
      3.763236  2.715669  8.785716     0.004496    0.156362    0.023592  
      0.598101  6.540931  3.060318     0.004496   -0.156362   -0.023592  
      8.124573  1.109593  8.785716     0.004496   -0.156362    0.023592  
      4.399996  4.877379  5.220957     0.018085    0.086621   -0.008314  
      4.322678  2.773144 10.946356     0.018085    0.086621    0.008314  
      0.038659  6.598406  5.220957     0.018085   -0.086621   -0.008314  
      8.684015  1.052118 10.946356     0.018085   -0.086621    0.008314  
      2.372443  2.124064  1.739431    -0.037876    0.050194   -0.080604  
      6.350230  5.526460  7.464830    -0.037876    0.050194    0.080604  
      6.733780  1.701198  1.739431    -0.037876   -0.050194   -0.080604  
      1.988894  5.949326  7.464830    -0.037876   -0.050194    0.080604  
      2.811679  6.048306  0.951557    -0.015024    0.092800    0.042770  
      5.910995  1.602218  6.676955    -0.015024    0.092800   -0.042770  
      7.173016  5.427480  0.951557    -0.015024   -0.092800    0.042770  
      1.549658  2.223044  6.676955    -0.015024   -0.092800   -0.042770  
      4.707181  4.302981  4.136493     0.083381    0.116175   -0.010335  
      4.015493  3.347543  9.861892     0.083381    0.116175    0.010335  
      0.345844  7.172805  4.136493     0.083381   -0.116175   -0.010335  
      8.376830  0.477719  9.861892     0.083381   -0.116175    0.010335  
      2.988324  1.397349  1.170667    -0.023068    0.040405   -0.069240  
      5.734350  6.253175  6.896065    -0.023068    0.040405    0.069240  
      7.349660  2.427913  1.170667    -0.023068   -0.040405   -0.069240  
      1.373013  5.222611  6.896065    -0.023068   -0.040405    0.069240  
      2.377273  5.572050  1.853153     0.034268    0.073298    0.055701  
      6.345400  2.078474  7.578551     0.034268    0.073298   -0.055701  
      6.738610  5.903736  1.853153     0.034268   -0.073298    0.055701  
      1.984064  1.746788  7.578551     0.034268   -0.073298   -0.055701  
      4.762692  3.195889  4.114365     0.059036    0.034914   -0.002193  
      3.959981  4.454636  9.839763     0.059036    0.034914    0.002193  
      0.401355  0.629373  4.114365     0.059036   -0.034914   -0.002193  
      8.321318  7.021150  9.839763     0.059036   -0.034914    0.002193  
      0.716092  4.851590  3.463003     0.059395   -0.035478   -0.021807  
      8.006581  2.798934  9.188402     0.059395   -0.035478    0.021807  
      5.077429  6.624195  3.463003     0.059395    0.035478   -0.021807  
      3.645245  1.026328  9.188402     0.059395    0.035478    0.021807  
      0.741173  3.152472  3.130741     0.018115   -0.037443    0.004460  
      7.981501  4.498052  8.856139     0.018115   -0.037443   -0.004460  
      5.102510  0.672790  3.130741     0.018115    0.037443    0.004460  
      3.620164  6.977734  8.856139     0.018115    0.037443   -0.004460  
      1.385738  3.727029  4.604545     0.026851   -0.029255    0.003909  
      7.336936  3.923495 10.329944     0.026851   -0.029255   -0.003909  
      5.747075  0.098233  4.604545     0.026851    0.029255    0.003909  
      2.975599  7.552291 10.329944     0.026851    0.029255   -0.003909  
      7.950181  4.680417  4.997469     0.062420    0.047215   -0.027206  
      0.772493  2.970107 10.722868     0.062420    0.047215    0.027206  
      3.588844  6.795369  4.997469     0.062420   -0.047215   -0.027206  
      5.133830  0.855155 10.722868     0.062420   -0.047215    0.027206  
      8.132399  3.031491  5.173692     0.000626    0.042976    0.003144  
      0.590274  4.619033 10.899090     0.000626    0.042976   -0.003144  
      3.771062  0.793771  5.173692     0.000626   -0.042976    0.003144  
      4.951611  6.856753 10.899090     0.000626   -0.042976   -0.003144  
      0.630904  3.881737  3.882366     0.137450   -0.090079   -0.020419  
      8.091770  3.768787  9.607764     0.137450   -0.090079    0.020419  
      4.992241  7.594049  3.882366     0.137450    0.090079   -0.020419  
      3.730432  0.056475  9.607764     0.137450    0.090079    0.020419  
      8.045811  3.792551  4.477018     0.117965    0.124287   -0.040153  
      0.676863  3.857973 10.202416     0.117965    0.124287    0.040153  
      3.684474  0.032711  4.477018     0.117965   -0.124287   -0.040153  
      5.038200  7.617813 10.202416     0.117965   -0.124287    0.040153  
      4.723729  3.820327  1.265207    -0.138333    0.097833    0.037283  
      3.998945  3.830197  6.990605    -0.138333    0.097833   -0.037283  
      0.362392  0.004935  1.265207    -0.138333   -0.097833    0.037283  
      8.360281  7.645589  6.990605    -0.138333   -0.097833   -0.037283  

 197 f  =    5.375889 THz    33.777708 2PiTHz  179.320358 cm-1    22.232899 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.071273   -0.067920    0.095475  
      5.851736  4.410083  7.778322    -0.071273    0.067920    0.095475  
      7.232275  0.584821  2.052923     0.071273    0.067920    0.095475  
      1.490399  7.065702  7.778322    -0.071273   -0.067920    0.095475  
      1.178486  1.789068  2.037196     0.031702   -0.016067   -0.084520  
      7.544188  5.861456  7.762595    -0.031702    0.016067   -0.084520  
      5.539823  2.036194  2.037196     0.031702    0.016067   -0.084520  
      3.182851  5.614330  7.762595    -0.031702   -0.016067   -0.084520  
      3.887500  5.580352  0.479053     0.091890    0.141663    0.134539  
      4.835174  2.070172  6.204451    -0.091890   -0.141663    0.134539  
      8.248836  5.895434  0.479053     0.091890   -0.141663    0.134539  
      0.473837  1.755090  6.204451    -0.091890    0.141663    0.134539  
      2.199211  7.041830  0.443829     0.048303    0.086171    0.086108  
      6.523463  0.608693  6.169228    -0.048303   -0.086171    0.086108  
      6.560548  4.433955  0.443829     0.048303   -0.086171    0.086108  
      2.162126  3.216569  6.169228    -0.048303    0.086171    0.086108  
      4.959438  4.934854  3.060318    -0.114247    0.052047   -0.050494  
      3.763236  2.715669  8.785716     0.114247   -0.052047   -0.050494  
      0.598101  6.540931  3.060318    -0.114247   -0.052047   -0.050494  
      8.124573  1.109593  8.785716     0.114247    0.052047   -0.050494  
      4.399996  4.877379  5.220957     0.129234   -0.025005    0.001983  
      4.322678  2.773144 10.946356    -0.129234    0.025005    0.001983  
      0.038659  6.598406  5.220957     0.129234    0.025005    0.001983  
      8.684015  1.052118 10.946356    -0.129234   -0.025005    0.001983  
      2.372443  2.124064  1.739431     0.046068   -0.031160   -0.003060  
      6.350230  5.526460  7.464830    -0.046068    0.031160   -0.003060  
      6.733780  1.701198  1.739431     0.046068    0.031160   -0.003060  
      1.988894  5.949326  7.464830    -0.046068   -0.031160   -0.003060  
      2.811679  6.048306  0.951557     0.013733    0.044136    0.045542  
      5.910995  1.602218  6.676955    -0.013733   -0.044136    0.045542  
      7.173016  5.427480  0.951557     0.013733   -0.044136    0.045542  
      1.549658  2.223044  6.676955    -0.013733    0.044136    0.045542  
      4.707181  4.302981  4.136493    -0.169170    0.003511   -0.093015  
      4.015493  3.347543  9.861892     0.169170   -0.003511   -0.093015  
      0.345844  7.172805  4.136493    -0.169170   -0.003511   -0.093015  
      8.376830  0.477719  9.861892     0.169170    0.003511   -0.093015  
      2.988324  1.397349  1.170667     0.014951   -0.003186   -0.005231  
      5.734350  6.253175  6.896065    -0.014951    0.003186   -0.005231  
      7.349660  2.427913  1.170667     0.014951    0.003186   -0.005231  
      1.373013  5.222611  6.896065    -0.014951   -0.003186   -0.005231  
      2.377273  5.572050  1.853153    -0.020718   -0.016926   -0.014465  
      6.345400  2.078474  7.578551     0.020718    0.016926   -0.014465  
      6.738610  5.903736  1.853153    -0.020718    0.016926   -0.014465  
      1.984064  1.746788  7.578551     0.020718   -0.016926   -0.014465  
      4.762692  3.195889  4.114365    -0.141392   -0.003468   -0.063842  
      3.959981  4.454636  9.839763     0.141392    0.003468   -0.063842  
      0.401355  0.629373  4.114365    -0.141392    0.003468   -0.063842  
      8.321318  7.021150  9.839763     0.141392   -0.003468   -0.063842  
      0.716092  4.851590  3.463003     0.003885   -0.017576    0.011650  
      8.006581  2.798934  9.188402    -0.003885    0.017576    0.011650  
      5.077429  6.624195  3.463003     0.003885    0.017576    0.011650  
      3.645245  1.026328  9.188402    -0.003885   -0.017576    0.011650  
      0.741173  3.152472  3.130741     0.007844   -0.015190    0.013834  
      7.981501  4.498052  8.856139    -0.007844    0.015190    0.013834  
      5.102510  0.672790  3.130741     0.007844    0.015190    0.013834  
      3.620164  6.977734  8.856139    -0.007844   -0.015190    0.013834  
      1.385738  3.727029  4.604545     0.004512   -0.008902    0.017265  
      7.336936  3.923495 10.329944    -0.004512    0.008902    0.017265  
      5.747075  0.098233  4.604545     0.004512    0.008902    0.017265  
      2.975599  7.552291 10.329944    -0.004512   -0.008902    0.017265  
      7.950181  4.680417  4.997469    -0.000794   -0.011690    0.004971  
      0.772493  2.970107 10.722868     0.000794    0.011690    0.004971  
      3.588844  6.795369  4.997469    -0.000794    0.011690    0.004971  
      5.133830  0.855155 10.722868     0.000794   -0.011690    0.004971  
      8.132399  3.031491  5.173692     0.015202   -0.004736    0.029860  
      0.590274  4.619033 10.899090    -0.015202    0.004736    0.029860  
      3.771062  0.793771  5.173692     0.015202    0.004736    0.029860  
      4.951611  6.856753 10.899090    -0.015202   -0.004736    0.029860  
      0.630904  3.881737  3.882366     0.020270   -0.059964    0.053643  
      8.091770  3.768787  9.607764    -0.020270    0.059964    0.053643  
      4.992241  7.594049  3.882366     0.020270    0.059964    0.053643  
      3.730432  0.056475  9.607764    -0.020270   -0.059964    0.053643  
      8.045811  3.792551  4.477018     0.021556   -0.063837    0.060497  
      0.676863  3.857973 10.202416    -0.021556    0.063837    0.060497  
      3.684474  0.032711  4.477018     0.021556    0.063837    0.060497  
      5.038200  7.617813 10.202416    -0.021556   -0.063837    0.060497  
      4.723729  3.820327  1.265207    -0.092621    0.007318   -0.164717  
      3.998945  3.830197  6.990605     0.092621   -0.007318   -0.164717  
      0.362392  0.004935  1.265207    -0.092621   -0.007318   -0.164717  
      8.360281  7.645589  6.990605     0.092621    0.007318   -0.164717  

 198 f  =    5.346651 THz    33.593999 2PiTHz  178.345077 cm-1    22.111979 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.088361   -0.142595    0.116587  
      5.851736  4.410083  7.778322     0.088361   -0.142595   -0.116587  
      7.232275  0.584821  2.052923    -0.088361   -0.142595   -0.116587  
      1.490399  7.065702  7.778322    -0.088361   -0.142595    0.116587  
      1.178486  1.789068  2.037196    -0.064549    0.017899    0.016554  
      7.544188  5.861456  7.762595    -0.064549    0.017899   -0.016554  
      5.539823  2.036194  2.037196     0.064549    0.017899   -0.016554  
      3.182851  5.614330  7.762595     0.064549    0.017899    0.016554  
      3.887500  5.580352  0.479053    -0.026721   -0.055534   -0.063756  
      4.835174  2.070172  6.204451    -0.026721   -0.055534    0.063756  
      8.248836  5.895434  0.479053     0.026721   -0.055534    0.063756  
      0.473837  1.755090  6.204451     0.026721   -0.055534   -0.063756  
      2.199211  7.041830  0.443829    -0.046609   -0.080685    0.081993  
      6.523463  0.608693  6.169228    -0.046609   -0.080685   -0.081993  
      6.560548  4.433955  0.443829     0.046609   -0.080685   -0.081993  
      2.162126  3.216569  6.169228     0.046609   -0.080685    0.081993  
      4.959438  4.934854  3.060318    -0.132453    0.050220   -0.052688  
      3.763236  2.715669  8.785716    -0.132453    0.050220    0.052688  
      0.598101  6.540931  3.060318     0.132453    0.050220    0.052688  
      8.124573  1.109593  8.785716     0.132453    0.050220   -0.052688  
      4.399996  4.877379  5.220957     0.251584    0.049385    0.051710  
      4.322678  2.773144 10.946356     0.251584    0.049385   -0.051710  
      0.038659  6.598406  5.220957    -0.251584    0.049385   -0.051710  
      8.684015  1.052118 10.946356    -0.251584    0.049385    0.051710  
      2.372443  2.124064  1.739431    -0.033377   -0.048910    0.019192  
      6.350230  5.526460  7.464830    -0.033377   -0.048910   -0.019192  
      6.733780  1.701198  1.739431     0.033377   -0.048910   -0.019192  
      1.988894  5.949326  7.464830     0.033377   -0.048910    0.019192  
      2.811679  6.048306  0.951557     0.073330    0.014351    0.103475  
      5.910995  1.602218  6.676955     0.073330    0.014351   -0.103475  
      7.173016  5.427480  0.951557    -0.073330    0.014351   -0.103475  
      1.549658  2.223044  6.676955    -0.073330    0.014351    0.103475  
      4.707181  4.302981  4.136493    -0.036171    0.042363   -0.024580  
      4.015493  3.347543  9.861892    -0.036171    0.042363    0.024580  
      0.345844  7.172805  4.136493     0.036171    0.042363    0.024580  
      8.376830  0.477719  9.861892     0.036171    0.042363   -0.024580  
      2.988324  1.397349  1.170667    -0.030571   -0.015400   -0.016704  
      5.734350  6.253175  6.896065    -0.030571   -0.015400    0.016704  
      7.349660  2.427913  1.170667     0.030571   -0.015400    0.016704  
      1.373013  5.222611  6.896065     0.030571   -0.015400   -0.016704  
      2.377273  5.572050  1.853153     0.077559    0.045051    0.078668  
      6.345400  2.078474  7.578551     0.077559    0.045051   -0.078668  
      6.738610  5.903736  1.853153    -0.077559    0.045051   -0.078668  
      1.984064  1.746788  7.578551    -0.077559    0.045051    0.078668  
      4.762692  3.195889  4.114365    -0.058281    0.009897   -0.024052  
      3.959981  4.454636  9.839763    -0.058281    0.009897    0.024052  
      0.401355  0.629373  4.114365     0.058281    0.009897    0.024052  
      8.321318  7.021150  9.839763     0.058281    0.009897   -0.024052  
      0.716092  4.851590  3.463003     0.014452    0.004253    0.022069  
      8.006581  2.798934  9.188402     0.014452    0.004253   -0.022069  
      5.077429  6.624195  3.463003    -0.014452    0.004253   -0.022069  
      3.645245  1.026328  9.188402    -0.014452    0.004253    0.022069  
      0.741173  3.152472  3.130741    -0.003548    0.006952    0.020839  
      7.981501  4.498052  8.856139    -0.003548    0.006952   -0.020839  
      5.102510  0.672790  3.130741     0.003548    0.006952   -0.020839  
      3.620164  6.977734  8.856139     0.003548    0.006952    0.020839  
      1.385738  3.727029  4.604545    -0.015751   -0.010557    0.030646  
      7.336936  3.923495 10.329944    -0.015751   -0.010557   -0.030646  
      5.747075  0.098233  4.604545     0.015751   -0.010557   -0.030646  
      2.975599  7.552291 10.329944     0.015751   -0.010557    0.030646  
      7.950181  4.680417  4.997469    -0.018485    0.032226   -0.012027  
      0.772493  2.970107 10.722868    -0.018485    0.032226    0.012027  
      3.588844  6.795369  4.997469     0.018485    0.032226    0.012027  
      5.133830  0.855155 10.722868     0.018485    0.032226   -0.012027  
      8.132399  3.031491  5.173692    -0.044448    0.026971   -0.001998  
      0.590274  4.619033 10.899090    -0.044448    0.026971    0.001998  
      3.771062  0.793771  5.173692     0.044448    0.026971    0.001998  
      4.951611  6.856753 10.899090     0.044448    0.026971   -0.001998  
      0.630904  3.881737  3.882366    -0.017703    0.022246    0.082116  
      8.091770  3.768787  9.607764    -0.017703    0.022246   -0.082116  
      4.992241  7.594049  3.882366     0.017703    0.022246   -0.082116  
      3.730432  0.056475  9.607764     0.017703    0.022246    0.082116  
      8.045811  3.792551  4.477018    -0.066772    0.100279   -0.012359  
      0.676863  3.857973 10.202416    -0.066772    0.100279    0.012359  
      3.684474  0.032711  4.477018     0.066772    0.100279    0.012359  
      5.038200  7.617813 10.202416     0.066772    0.100279   -0.012359  
      4.723729  3.820327  1.265207     0.100184   -0.052343   -0.060196  
      3.998945  3.830197  6.990605     0.100184   -0.052343    0.060196  
      0.362392  0.004935  1.265207    -0.100184   -0.052343    0.060196  
      8.360281  7.645589  6.990605    -0.100184   -0.052343   -0.060196  

 199 f  =    5.302428 THz    33.316141 2PiTHz  176.869970 cm-1    21.929089 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.098348   -0.013203   -0.101420  
      5.851736  4.410083  7.778322    -0.098348   -0.013203    0.101420  
      7.232275  0.584821  2.052923    -0.098348    0.013203   -0.101420  
      1.490399  7.065702  7.778322    -0.098348    0.013203    0.101420  
      1.178486  1.789068  2.037196    -0.026493   -0.091033   -0.050552  
      7.544188  5.861456  7.762595    -0.026493   -0.091033    0.050552  
      5.539823  2.036194  2.037196    -0.026493    0.091033   -0.050552  
      3.182851  5.614330  7.762595    -0.026493    0.091033    0.050552  
      3.887500  5.580352  0.479053     0.042062   -0.034745   -0.022975  
      4.835174  2.070172  6.204451     0.042062   -0.034745    0.022975  
      8.248836  5.895434  0.479053     0.042062    0.034745   -0.022975  
      0.473837  1.755090  6.204451     0.042062    0.034745    0.022975  
      2.199211  7.041830  0.443829     0.063786   -0.013971    0.108962  
      6.523463  0.608693  6.169228     0.063786   -0.013971   -0.108962  
      6.560548  4.433955  0.443829     0.063786    0.013971    0.108962  
      2.162126  3.216569  6.169228     0.063786    0.013971   -0.108962  
      4.959438  4.934854  3.060318    -0.105221    0.076963   -0.046570  
      3.763236  2.715669  8.785716    -0.105221    0.076963    0.046570  
      0.598101  6.540931  3.060318    -0.105221   -0.076963   -0.046570  
      8.124573  1.109593  8.785716    -0.105221   -0.076963    0.046570  
      4.399996  4.877379  5.220957    -0.155072   -0.051005   -0.060728  
      4.322678  2.773144 10.946356    -0.155072   -0.051005    0.060728  
      0.038659  6.598406  5.220957    -0.155072    0.051005   -0.060728  
      8.684015  1.052118 10.946356    -0.155072    0.051005    0.060728  
      2.372443  2.124064  1.739431     0.009040   -0.088870    0.054711  
      6.350230  5.526460  7.464830     0.009040   -0.088870   -0.054711  
      6.733780  1.701198  1.739431     0.009040    0.088870    0.054711  
      1.988894  5.949326  7.464830     0.009040    0.088870   -0.054711  
      2.811679  6.048306  0.951557     0.032257   -0.068302    0.009303  
      5.910995  1.602218  6.676955     0.032257   -0.068302   -0.009303  
      7.173016  5.427480  0.951557     0.032257    0.068302    0.009303  
      1.549658  2.223044  6.676955     0.032257    0.068302   -0.009303  
      4.707181  4.302981  4.136493     0.139632    0.022674   -0.006710  
      4.015493  3.347543  9.861892     0.139632    0.022674    0.006710  
      0.345844  7.172805  4.136493     0.139632   -0.022674   -0.006710  
      8.376830  0.477719  9.861892     0.139632   -0.022674    0.006710  
      2.988324  1.397349  1.170667     0.031057   -0.048098    0.076227  
      5.734350  6.253175  6.896065     0.031057   -0.048098   -0.076227  
      7.349660  2.427913  1.170667     0.031057    0.048098    0.076227  
      1.373013  5.222611  6.896065     0.031057    0.048098   -0.076227  
      2.377273  5.572050  1.853153     0.002799   -0.043242   -0.013547  
      6.345400  2.078474  7.578551     0.002799   -0.043242    0.013547  
      6.738610  5.903736  1.853153     0.002799    0.043242   -0.013547  
      1.984064  1.746788  7.578551     0.002799    0.043242    0.013547  
      4.762692  3.195889  4.114365     0.172012    0.012891    0.016165  
      3.959981  4.454636  9.839763     0.172012    0.012891   -0.016165  
      0.401355  0.629373  4.114365     0.172012   -0.012891    0.016165  
      8.321318  7.021150  9.839763     0.172012   -0.012891   -0.016165  
      0.716092  4.851590  3.463003    -0.028374    0.006005   -0.056442  
      8.006581  2.798934  9.188402    -0.028374    0.006005    0.056442  
      5.077429  6.624195  3.463003    -0.028374   -0.006005   -0.056442  
      3.645245  1.026328  9.188402    -0.028374   -0.006005    0.056442  
      0.741173  3.152472  3.130741    -0.036335   -0.000832   -0.051236  
      7.981501  4.498052  8.856139    -0.036335   -0.000832    0.051236  
      5.102510  0.672790  3.130741    -0.036335    0.000832   -0.051236  
      3.620164  6.977734  8.856139    -0.036335    0.000832    0.051236  
      1.385738  3.727029  4.604545     0.020163    0.006594   -0.084784  
      7.336936  3.923495 10.329944     0.020163    0.006594    0.084784  
      5.747075  0.098233  4.604545     0.020163   -0.006594   -0.084784  
      2.975599  7.552291 10.329944     0.020163   -0.006594    0.084784  
      7.950181  4.680417  4.997469     0.043446    0.017353    0.000927  
      0.772493  2.970107 10.722868     0.043446    0.017353   -0.000927  
      3.588844  6.795369  4.997469     0.043446   -0.017353    0.000927  
      5.133830  0.855155 10.722868     0.043446   -0.017353   -0.000927  
      8.132399  3.031491  5.173692     0.047620    0.013674    0.010105  
      0.590274  4.619033 10.899090     0.047620    0.013674   -0.010105  
      3.771062  0.793771  5.173692     0.047620   -0.013674    0.010105  
      4.951611  6.856753 10.899090     0.047620   -0.013674   -0.010105  
      0.630904  3.881737  3.882366    -0.030665    0.013148   -0.195843  
      8.091770  3.768787  9.607764    -0.030665    0.013148    0.195843  
      4.992241  7.594049  3.882366    -0.030665   -0.013148   -0.195843  
      3.730432  0.056475  9.607764    -0.030665   -0.013148    0.195843  
      8.045811  3.792551  4.477018     0.073198    0.035913    0.030381  
      0.676863  3.857973 10.202416     0.073198    0.035913   -0.030381  
      3.684474  0.032711  4.477018     0.073198   -0.035913    0.030381  
      5.038200  7.617813 10.202416     0.073198   -0.035913   -0.030381  
      4.723729  3.820327  1.265207    -0.032855   -0.010267   -0.051124  
      3.998945  3.830197  6.990605    -0.032855   -0.010267    0.051124  
      0.362392  0.004935  1.265207    -0.032855    0.010267   -0.051124  
      8.360281  7.645589  6.990605    -0.032855    0.010267    0.051124  

 200 f  =    5.111578 THz    32.116990 2PiTHz  170.503875 cm-1    21.139794 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.026414    0.009836   -0.098053  
      5.851736  4.410083  7.778322     0.026414    0.009836    0.098053  
      7.232275  0.584821  2.052923     0.026414   -0.009836   -0.098053  
      1.490399  7.065702  7.778322     0.026414   -0.009836    0.098053  
      1.178486  1.789068  2.037196     0.081572   -0.050396   -0.033264  
      7.544188  5.861456  7.762595     0.081572   -0.050396    0.033264  
      5.539823  2.036194  2.037196     0.081572    0.050396   -0.033264  
      3.182851  5.614330  7.762595     0.081572    0.050396    0.033264  
      3.887500  5.580352  0.479053     0.021543    0.073254    0.114213  
      4.835174  2.070172  6.204451     0.021543    0.073254   -0.114213  
      8.248836  5.895434  0.479053     0.021543   -0.073254    0.114213  
      0.473837  1.755090  6.204451     0.021543   -0.073254   -0.114213  
      2.199211  7.041830  0.443829    -0.162973   -0.157300   -0.163636  
      6.523463  0.608693  6.169228    -0.162973   -0.157300    0.163636  
      6.560548  4.433955  0.443829    -0.162973    0.157300   -0.163636  
      2.162126  3.216569  6.169228    -0.162973    0.157300    0.163636  
      4.959438  4.934854  3.060318     0.095124   -0.009891    0.034159  
      3.763236  2.715669  8.785716     0.095124   -0.009891   -0.034159  
      0.598101  6.540931  3.060318     0.095124    0.009891    0.034159  
      8.124573  1.109593  8.785716     0.095124    0.009891   -0.034159  
      4.399996  4.877379  5.220957    -0.171840   -0.047532   -0.036101  
      4.322678  2.773144 10.946356    -0.171840   -0.047532    0.036101  
      0.038659  6.598406  5.220957    -0.171840    0.047532   -0.036101  
      8.684015  1.052118 10.946356    -0.171840    0.047532    0.036101  
      2.372443  2.124064  1.739431     0.041151    0.000408   -0.088672  
      6.350230  5.526460  7.464830     0.041151    0.000408    0.088672  
      6.733780  1.701198  1.739431     0.041151   -0.000408   -0.088672  
      1.988894  5.949326  7.464830     0.041151   -0.000408    0.088672  
      2.811679  6.048306  0.951557     0.017415    0.070590    0.078751  
      5.910995  1.602218  6.676955     0.017415    0.070590   -0.078751  
      7.173016  5.427480  0.951557     0.017415   -0.070590    0.078751  
      1.549658  2.223044  6.676955     0.017415   -0.070590   -0.078751  
      4.707181  4.302981  4.136493     0.115744   -0.020019    0.030109  
      4.015493  3.347543  9.861892     0.115744   -0.020019   -0.030109  
      0.345844  7.172805  4.136493     0.115744    0.020019    0.030109  
      8.376830  0.477719  9.861892     0.115744    0.020019   -0.030109  
      2.988324  1.397349  1.170667     0.010179    0.011149   -0.041617  
      5.734350  6.253175  6.896065     0.010179    0.011149    0.041617  
      7.349660  2.427913  1.170667     0.010179   -0.011149   -0.041617  
      1.373013  5.222611  6.896065     0.010179   -0.011149    0.041617  
      2.377273  5.572050  1.853153     0.046165    0.080276    0.073905  
      6.345400  2.078474  7.578551     0.046165    0.080276   -0.073905  
      6.738610  5.903736  1.853153     0.046165   -0.080276    0.073905  
      1.984064  1.746788  7.578551     0.046165   -0.080276   -0.073905  
      4.762692  3.195889  4.114365     0.110846   -0.001827    0.025843  
      3.959981  4.454636  9.839763     0.110846   -0.001827   -0.025843  
      0.401355  0.629373  4.114365     0.110846    0.001827    0.025843  
      8.321318  7.021150  9.839763     0.110846    0.001827   -0.025843  
      0.716092  4.851590  3.463003    -0.015167    0.004549    0.008089  
      8.006581  2.798934  9.188402    -0.015167    0.004549   -0.008089  
      5.077429  6.624195  3.463003    -0.015167   -0.004549    0.008089  
      3.645245  1.026328  9.188402    -0.015167   -0.004549   -0.008089  
      0.741173  3.152472  3.130741    -0.002538    0.003502    0.024191  
      7.981501  4.498052  8.856139    -0.002538    0.003502   -0.024191  
      5.102510  0.672790  3.130741    -0.002538   -0.003502    0.024191  
      3.620164  6.977734  8.856139    -0.002538   -0.003502   -0.024191  
      1.385738  3.727029  4.604545    -0.022453    0.020615    0.028358  
      7.336936  3.923495 10.329944    -0.022453    0.020615   -0.028358  
      5.747075  0.098233  4.604545    -0.022453   -0.020615    0.028358  
      2.975599  7.552291 10.329944    -0.022453   -0.020615   -0.028358  
      7.950181  4.680417  4.997469    -0.025233    0.015152   -0.004359  
      0.772493  2.970107 10.722868    -0.025233    0.015152    0.004359  
      3.588844  6.795369  4.997469    -0.025233   -0.015152   -0.004359  
      5.133830  0.855155 10.722868    -0.025233   -0.015152    0.004359  
      8.132399  3.031491  5.173692    -0.021918    0.015894    0.014398  
      0.590274  4.619033 10.899090    -0.021918    0.015894   -0.014398  
      3.771062  0.793771  5.173692    -0.021918   -0.015894    0.014398  
      4.951611  6.856753 10.899090    -0.021918   -0.015894   -0.014398  
      0.630904  3.881737  3.882366    -0.056961    0.027060    0.063768  
      8.091770  3.768787  9.607764    -0.056961    0.027060   -0.063768  
      4.992241  7.594049  3.882366    -0.056961   -0.027060    0.063768  
      3.730432  0.056475  9.607764    -0.056961   -0.027060   -0.063768  
      8.045811  3.792551  4.477018    -0.077688    0.032713    0.024204  
      0.676863  3.857973 10.202416    -0.077688    0.032713   -0.024204  
      3.684474  0.032711  4.477018    -0.077688   -0.032713    0.024204  
      5.038200  7.617813 10.202416    -0.077688   -0.032713   -0.024204  
      4.723729  3.820327  1.265207     0.026251    0.046213   -0.034479  
      3.998945  3.830197  6.990605     0.026251    0.046213    0.034479  
      0.362392  0.004935  1.265207     0.026251   -0.046213   -0.034479  
      8.360281  7.645589  6.990605     0.026251   -0.046213    0.034479  

 201 f  =    5.062504 THz    31.808650 2PiTHz  168.866950 cm-1    20.936841 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.099100    0.085043   -0.117976  
      5.851736  4.410083  7.778322     0.099100   -0.085043   -0.117976  
      7.232275  0.584821  2.052923     0.099100    0.085043    0.117976  
      1.490399  7.065702  7.778322    -0.099100   -0.085043    0.117976  
      1.178486  1.789068  2.037196    -0.020293   -0.015569    0.110135  
      7.544188  5.861456  7.762595     0.020293    0.015569    0.110135  
      5.539823  2.036194  2.037196     0.020293   -0.015569   -0.110135  
      3.182851  5.614330  7.762595    -0.020293    0.015569   -0.110135  
      3.887500  5.580352  0.479053    -0.047332   -0.005368    0.086468  
      4.835174  2.070172  6.204451     0.047332    0.005368    0.086468  
      8.248836  5.895434  0.479053     0.047332   -0.005368   -0.086468  
      0.473837  1.755090  6.204451    -0.047332    0.005368   -0.086468  
      2.199211  7.041830  0.443829    -0.078990   -0.048910   -0.140309  
      6.523463  0.608693  6.169228     0.078990    0.048910   -0.140309  
      6.560548  4.433955  0.443829     0.078990   -0.048910    0.140309  
      2.162126  3.216569  6.169228    -0.078990    0.048910    0.140309  
      4.959438  4.934854  3.060318     0.071592   -0.014869    0.013173  
      3.763236  2.715669  8.785716    -0.071592    0.014869    0.013173  
      0.598101  6.540931  3.060318    -0.071592   -0.014869   -0.013173  
      8.124573  1.109593  8.785716     0.071592    0.014869   -0.013173  
      4.399996  4.877379  5.220957     0.043784   -0.039361    0.004976  
      4.322678  2.773144 10.946356    -0.043784    0.039361    0.004976  
      0.038659  6.598406  5.220957    -0.043784   -0.039361   -0.004976  
      8.684015  1.052118 10.946356     0.043784    0.039361   -0.004976  
      2.372443  2.124064  1.739431    -0.090420    0.072557   -0.091201  
      6.350230  5.526460  7.464830     0.090420   -0.072557   -0.091201  
      6.733780  1.701198  1.739431     0.090420    0.072557    0.091201  
      1.988894  5.949326  7.464830    -0.090420   -0.072557    0.091201  
      2.811679  6.048306  0.951557    -0.076632    0.006242   -0.018074  
      5.910995  1.602218  6.676955     0.076632   -0.006242   -0.018074  
      7.173016  5.427480  0.951557     0.076632    0.006242    0.018074  
      1.549658  2.223044  6.676955    -0.076632   -0.006242    0.018074  
      4.707181  4.302981  4.136493     0.142929   -0.017175    0.030478  
      4.015493  3.347543  9.861892    -0.142929    0.017175    0.030478  
      0.345844  7.172805  4.136493    -0.142929   -0.017175   -0.030478  
      8.376830  0.477719  9.861892     0.142929    0.017175   -0.030478  
      2.988324  1.397349  1.170667    -0.042343    0.040597   -0.070482  
      5.734350  6.253175  6.896065     0.042343   -0.040597   -0.070482  
      7.349660  2.427913  1.170667     0.042343    0.040597    0.070482  
      1.373013  5.222611  6.896065    -0.042343   -0.040597    0.070482  
      2.377273  5.572050  1.853153    -0.033145    0.015994   -0.003094  
      6.345400  2.078474  7.578551     0.033145   -0.015994   -0.003094  
      6.738610  5.903736  1.853153     0.033145    0.015994    0.003094  
      1.984064  1.746788  7.578551    -0.033145   -0.015994    0.003094  
      4.762692  3.195889  4.114365     0.087487   -0.003144    0.016814  
      3.959981  4.454636  9.839763    -0.087487    0.003144    0.016814  
      0.401355  0.629373  4.114365    -0.087487   -0.003144   -0.016814  
      8.321318  7.021150  9.839763     0.087487    0.003144   -0.016814  
      0.716092  4.851590  3.463003     0.033533   -0.000359    0.017688  
      8.006581  2.798934  9.188402    -0.033533    0.000359    0.017688  
      5.077429  6.624195  3.463003    -0.033533   -0.000359   -0.017688  
      3.645245  1.026328  9.188402     0.033533    0.000359   -0.017688  
      0.741173  3.152472  3.130741     0.015846   -0.001958    0.044944  
      7.981501  4.498052  8.856139    -0.015846    0.001958    0.044944  
      5.102510  0.672790  3.130741    -0.015846   -0.001958   -0.044944  
      3.620164  6.977734  8.856139     0.015846    0.001958   -0.044944  
      1.385738  3.727029  4.604545    -0.022588    0.005364    0.062016  
      7.336936  3.923495 10.329944     0.022588   -0.005364    0.062016  
      5.747075  0.098233  4.604545     0.022588    0.005364   -0.062016  
      2.975599  7.552291 10.329944    -0.022588   -0.005364   -0.062016  
      7.950181  4.680417  4.997469    -0.013556    0.054933   -0.028115  
      0.772493  2.970107 10.722868     0.013556   -0.054933   -0.028115  
      3.588844  6.795369  4.997469     0.013556    0.054933    0.028115  
      5.133830  0.855155 10.722868    -0.013556   -0.054933    0.028115  
      8.132399  3.031491  5.173692    -0.072132    0.050190   -0.017271  
      0.590274  4.619033 10.899090     0.072132   -0.050190   -0.017271  
      3.771062  0.793771  5.173692     0.072132    0.050190    0.017271  
      4.951611  6.856753 10.899090    -0.072132   -0.050190    0.017271  
      0.630904  3.881737  3.882366     0.018958    0.035998    0.118301  
      8.091770  3.768787  9.607764    -0.018958   -0.035998    0.118301  
      4.992241  7.594049  3.882366    -0.018958    0.035998   -0.118301  
      3.730432  0.056475  9.607764     0.018958   -0.035998   -0.118301  
      8.045811  3.792551  4.477018    -0.081905    0.186450   -0.081550  
      0.676863  3.857973 10.202416     0.081905   -0.186450   -0.081550  
      3.684474  0.032711  4.477018     0.081905    0.186450    0.081550  
      5.038200  7.617813 10.202416    -0.081905   -0.186450    0.081550  
      4.723729  3.820327  1.265207    -0.000248    0.019862    0.086744  
      3.998945  3.830197  6.990605     0.000248   -0.019862    0.086744  
      0.362392  0.004935  1.265207     0.000248    0.019862   -0.086744  
      8.360281  7.645589  6.990605    -0.000248   -0.019862   -0.086744  

 202 f  =    5.019986 THz    31.541503 2PiTHz  167.448709 cm-1    20.761001 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.009002    0.011611    0.006893  
      5.851736  4.410083  7.778322     0.009002   -0.011611    0.006893  
      7.232275  0.584821  2.052923    -0.009002   -0.011611    0.006893  
      1.490399  7.065702  7.778322     0.009002    0.011611    0.006893  
      1.178486  1.789068  2.037196     0.002893   -0.009542    0.202349  
      7.544188  5.861456  7.762595    -0.002893    0.009542    0.202349  
      5.539823  2.036194  2.037196     0.002893    0.009542    0.202349  
      3.182851  5.614330  7.762595    -0.002893   -0.009542    0.202349  
      3.887500  5.580352  0.479053    -0.081890    0.021979    0.020495  
      4.835174  2.070172  6.204451     0.081890   -0.021979    0.020495  
      8.248836  5.895434  0.479053    -0.081890   -0.021979    0.020495  
      0.473837  1.755090  6.204451     0.081890    0.021979    0.020495  
      2.199211  7.041830  0.443829     0.028172    0.147507    0.149913  
      6.523463  0.608693  6.169228    -0.028172   -0.147507    0.149913  
      6.560548  4.433955  0.443829     0.028172   -0.147507    0.149913  
      2.162126  3.216569  6.169228    -0.028172    0.147507    0.149913  
      4.959438  4.934854  3.060318     0.057794   -0.013306   -0.068218  
      3.763236  2.715669  8.785716    -0.057794    0.013306   -0.068218  
      0.598101  6.540931  3.060318     0.057794    0.013306   -0.068218  
      8.124573  1.109593  8.785716    -0.057794   -0.013306   -0.068218  
      4.399996  4.877379  5.220957    -0.116646   -0.053163   -0.117763  
      4.322678  2.773144 10.946356     0.116646    0.053163   -0.117763  
      0.038659  6.598406  5.220957    -0.116646    0.053163   -0.117763  
      8.684015  1.052118 10.946356     0.116646   -0.053163   -0.117763  
      2.372443  2.124064  1.739431    -0.026790   -0.003706    0.070463  
      6.350230  5.526460  7.464830     0.026790    0.003706    0.070463  
      6.733780  1.701198  1.739431    -0.026790    0.003706    0.070463  
      1.988894  5.949326  7.464830     0.026790   -0.003706    0.070463  
      2.811679  6.048306  0.951557    -0.053171    0.035553    0.042573  
      5.910995  1.602218  6.676955     0.053171   -0.035553    0.042573  
      7.173016  5.427480  0.951557    -0.053171   -0.035553    0.042573  
      1.549658  2.223044  6.676955     0.053171    0.035553    0.042573  
      4.707181  4.302981  4.136493     0.115242   -0.026768   -0.057538  
      4.015493  3.347543  9.861892    -0.115242    0.026768   -0.057538  
      0.345844  7.172805  4.136493     0.115242    0.026768   -0.057538  
      8.376830  0.477719  9.861892    -0.115242   -0.026768   -0.057538  
      2.988324  1.397349  1.170667    -0.018828   -0.002506    0.010411  
      5.734350  6.253175  6.896065     0.018828    0.002506    0.010411  
      7.349660  2.427913  1.170667    -0.018828    0.002506    0.010411  
      1.373013  5.222611  6.896065     0.018828   -0.002506    0.010411  
      2.377273  5.572050  1.853153    -0.032157   -0.009188   -0.006791  
      6.345400  2.078474  7.578551     0.032157    0.009188   -0.006791  
      6.738610  5.903736  1.853153    -0.032157    0.009188   -0.006791  
      1.984064  1.746788  7.578551     0.032157   -0.009188   -0.006791  
      4.762692  3.195889  4.114365     0.107122   -0.004057   -0.002579  
      3.959981  4.454636  9.839763    -0.107122    0.004057   -0.002579  
      0.401355  0.629373  4.114365     0.107122    0.004057   -0.002579  
      8.321318  7.021150  9.839763    -0.107122   -0.004057   -0.002579  
      0.716092  4.851590  3.463003     0.008261    0.009974    0.003597  
      8.006581  2.798934  9.188402    -0.008261   -0.009974    0.003597  
      5.077429  6.624195  3.463003     0.008261   -0.009974    0.003597  
      3.645245  1.026328  9.188402    -0.008261    0.009974    0.003597  
      0.741173  3.152472  3.130741     0.044527    0.006418    0.023335  
      7.981501  4.498052  8.856139    -0.044527   -0.006418    0.023335  
      5.102510  0.672790  3.130741     0.044527   -0.006418    0.023335  
      3.620164  6.977734  8.856139    -0.044527    0.006418    0.023335  
      1.385738  3.727029  4.604545     0.005481    0.034392    0.032225  
      7.336936  3.923495 10.329944    -0.005481   -0.034392    0.032225  
      5.747075  0.098233  4.604545     0.005481   -0.034392    0.032225  
      2.975599  7.552291 10.329944    -0.005481    0.034392    0.032225  
      7.950181  4.680417  4.997469    -0.028234   -0.004949   -0.033785  
      0.772493  2.970107 10.722868     0.028234    0.004949   -0.033785  
      3.588844  6.795369  4.997469    -0.028234    0.004949   -0.033785  
      5.133830  0.855155 10.722868     0.028234   -0.004949   -0.033785  
      8.132399  3.031491  5.173692     0.006726    0.001328   -0.007553  
      0.590274  4.619033 10.899090    -0.006726   -0.001328   -0.007553  
      3.771062  0.793771  5.173692     0.006726   -0.001328   -0.007553  
      4.951611  6.856753 10.899090    -0.006726    0.001328   -0.007553  
      0.630904  3.881737  3.882366     0.071715    0.050996    0.050845  
      8.091770  3.768787  9.607764    -0.071715   -0.050996    0.050845  
      4.992241  7.594049  3.882366     0.071715   -0.050996    0.050845  
      3.730432  0.056475  9.607764    -0.071715    0.050996    0.050845  
      8.045811  3.792551  4.477018     0.024539   -0.034956   -0.071282  
      0.676863  3.857973 10.202416    -0.024539    0.034956   -0.071282  
      3.684474  0.032711  4.477018     0.024539    0.034956   -0.071282  
      5.038200  7.617813 10.202416    -0.024539   -0.034956   -0.071282  
      4.723729  3.820327  1.265207    -0.151898   -0.085822   -0.144243  
      3.998945  3.830197  6.990605     0.151898    0.085822   -0.144243  
      0.362392  0.004935  1.265207    -0.151898    0.085822   -0.144243  
      8.360281  7.645589  6.990605     0.151898   -0.085822   -0.144243  

 203 f  =    4.987108 THz    31.334921 2PiTHz  166.351999 cm-1    20.625027 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.115722   -0.069009    0.100696  
      5.851736  4.410083  7.778322    -0.115722    0.069009    0.100696  
      7.232275  0.584821  2.052923    -0.115722   -0.069009   -0.100696  
      1.490399  7.065702  7.778322     0.115722    0.069009   -0.100696  
      1.178486  1.789068  2.037196     0.022472    0.033035   -0.034648  
      7.544188  5.861456  7.762595    -0.022472   -0.033035   -0.034648  
      5.539823  2.036194  2.037196    -0.022472    0.033035    0.034648  
      3.182851  5.614330  7.762595     0.022472   -0.033035    0.034648  
      3.887500  5.580352  0.479053    -0.001254   -0.046099   -0.069743  
      4.835174  2.070172  6.204451     0.001254    0.046099   -0.069743  
      8.248836  5.895434  0.479053     0.001254   -0.046099    0.069743  
      0.473837  1.755090  6.204451    -0.001254    0.046099    0.069743  
      2.199211  7.041830  0.443829    -0.141965   -0.203761   -0.144677  
      6.523463  0.608693  6.169228     0.141965    0.203761   -0.144677  
      6.560548  4.433955  0.443829     0.141965   -0.203761    0.144677  
      2.162126  3.216569  6.169228    -0.141965    0.203761    0.144677  
      4.959438  4.934854  3.060318     0.024458    0.111982   -0.000072  
      3.763236  2.715669  8.785716    -0.024458   -0.111982   -0.000072  
      0.598101  6.540931  3.060318    -0.024458    0.111982    0.000072  
      8.124573  1.109593  8.785716     0.024458   -0.111982    0.000072  
      4.399996  4.877379  5.220957    -0.146031   -0.037907   -0.040495  
      4.322678  2.773144 10.946356     0.146031    0.037907   -0.040495  
      0.038659  6.598406  5.220957     0.146031   -0.037907    0.040495  
      8.684015  1.052118 10.946356    -0.146031    0.037907    0.040495  
      2.372443  2.124064  1.739431     0.025875    0.005785   -0.029520  
      6.350230  5.526460  7.464830    -0.025875   -0.005785   -0.029520  
      6.733780  1.701198  1.739431    -0.025875    0.005785    0.029520  
      1.988894  5.949326  7.464830     0.025875   -0.005785    0.029520  
      2.811679  6.048306  0.951557     0.058004    0.014663    0.030682  
      5.910995  1.602218  6.676955    -0.058004   -0.014663    0.030682  
      7.173016  5.427480  0.951557    -0.058004    0.014663   -0.030682  
      1.549658  2.223044  6.676955     0.058004   -0.014663   -0.030682  
      4.707181  4.302981  4.136493     0.047107    0.039726   -0.023248  
      4.015493  3.347543  9.861892    -0.047107   -0.039726   -0.023248  
      0.345844  7.172805  4.136493    -0.047107    0.039726    0.023248  
      8.376830  0.477719  9.861892     0.047107   -0.039726    0.023248  
      2.988324  1.397349  1.170667    -0.008283    0.011631   -0.040167  
      5.734350  6.253175  6.896065     0.008283   -0.011631   -0.040167  
      7.349660  2.427913  1.170667     0.008283    0.011631    0.040167  
      1.373013  5.222611  6.896065    -0.008283   -0.011631    0.040167  
      2.377273  5.572050  1.853153     0.081335    0.068965    0.074812  
      6.345400  2.078474  7.578551    -0.081335   -0.068965    0.074812  
      6.738610  5.903736  1.853153    -0.081335    0.068965   -0.074812  
      1.984064  1.746788  7.578551     0.081335   -0.068965   -0.074812  
      4.762692  3.195889  4.114365     0.067417    0.014637   -0.010963  
      3.959981  4.454636  9.839763    -0.067417   -0.014637   -0.010963  
      0.401355  0.629373  4.114365    -0.067417    0.014637    0.010963  
      8.321318  7.021150  9.839763     0.067417   -0.014637    0.010963  
      0.716092  4.851590  3.463003    -0.032407    0.015914    0.018937  
      8.006581  2.798934  9.188402     0.032407   -0.015914    0.018937  
      5.077429  6.624195  3.463003     0.032407    0.015914   -0.018937  
      3.645245  1.026328  9.188402    -0.032407   -0.015914   -0.018937  
      0.741173  3.152472  3.130741     0.013466    0.017609    0.020141  
      7.981501  4.498052  8.856139    -0.013466   -0.017609    0.020141  
      5.102510  0.672790  3.130741    -0.013466    0.017609   -0.020141  
      3.620164  6.977734  8.856139     0.013466   -0.017609   -0.020141  
      1.385738  3.727029  4.604545    -0.017576    0.039295    0.028310  
      7.336936  3.923495 10.329944     0.017576   -0.039295    0.028310  
      5.747075  0.098233  4.604545     0.017576    0.039295   -0.028310  
      2.975599  7.552291 10.329944    -0.017576   -0.039295   -0.028310  
      7.950181  4.680417  4.997469    -0.044641   -0.038102    0.015422  
      0.772493  2.970107 10.722868     0.044641    0.038102    0.015422  
      3.588844  6.795369  4.997469     0.044641   -0.038102   -0.015422  
      5.133830  0.855155 10.722868    -0.044641    0.038102   -0.015422  
      8.132399  3.031491  5.173692     0.004967   -0.029511    0.008368  
      0.590274  4.619033 10.899090    -0.004967    0.029511    0.008368  
      3.771062  0.793771  5.173692    -0.004967   -0.029511   -0.008368  
      4.951611  6.856753 10.899090     0.004967    0.029511   -0.008368  
      0.630904  3.881737  3.882366    -0.052533    0.053157    0.070560  
      8.091770  3.768787  9.607764     0.052533   -0.053157    0.070560  
      4.992241  7.594049  3.882366     0.052533    0.053157   -0.070560  
      3.730432  0.056475  9.607764    -0.052533   -0.053157   -0.070560  
      8.045811  3.792551  4.477018    -0.062087   -0.112401    0.031244  
      0.676863  3.857973 10.202416     0.062087    0.112401    0.031244  
      3.684474  0.032711  4.477018     0.062087   -0.112401   -0.031244  
      5.038200  7.617813 10.202416    -0.062087    0.112401   -0.031244  
      4.723729  3.820327  1.265207     0.118553    0.062365    0.042919  
      3.998945  3.830197  6.990605    -0.118553   -0.062365    0.042919  
      0.362392  0.004935  1.265207    -0.118553    0.062365   -0.042919  
      8.360281  7.645589  6.990605     0.118553   -0.062365   -0.042919  

 204 f  =    4.985703 THz    31.326093 2PiTHz  166.305131 cm-1    20.619216 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.059893   -0.000218    0.048428  
      5.851736  4.410083  7.778322     0.059893   -0.000218   -0.048428  
      7.232275  0.584821  2.052923    -0.059893   -0.000218   -0.048428  
      1.490399  7.065702  7.778322    -0.059893   -0.000218    0.048428  
      1.178486  1.789068  2.037196     0.062709    0.006270   -0.014100  
      7.544188  5.861456  7.762595     0.062709    0.006270    0.014100  
      5.539823  2.036194  2.037196    -0.062709    0.006270    0.014100  
      3.182851  5.614330  7.762595    -0.062709    0.006270   -0.014100  
      3.887500  5.580352  0.479053    -0.115272   -0.068296    0.029657  
      4.835174  2.070172  6.204451    -0.115272   -0.068296   -0.029657  
      8.248836  5.895434  0.479053     0.115272   -0.068296   -0.029657  
      0.473837  1.755090  6.204451     0.115272   -0.068296    0.029657  
      2.199211  7.041830  0.443829    -0.055936   -0.012929   -0.094450  
      6.523463  0.608693  6.169228    -0.055936   -0.012929    0.094450  
      6.560548  4.433955  0.443829     0.055936   -0.012929    0.094450  
      2.162126  3.216569  6.169228     0.055936   -0.012929   -0.094450  
      4.959438  4.934854  3.060318    -0.057719    0.037409    0.070625  
      3.763236  2.715669  8.785716    -0.057719    0.037409   -0.070625  
      0.598101  6.540931  3.060318     0.057719    0.037409   -0.070625  
      8.124573  1.109593  8.785716     0.057719    0.037409    0.070625  
      4.399996  4.877379  5.220957     0.016842    0.112495    0.093905  
      4.322678  2.773144 10.946356     0.016842    0.112495   -0.093905  
      0.038659  6.598406  5.220957    -0.016842    0.112495   -0.093905  
      8.684015  1.052118 10.946356    -0.016842    0.112495    0.093905  
      2.372443  2.124064  1.739431     0.051588    0.014725   -0.008029  
      6.350230  5.526460  7.464830     0.051588    0.014725    0.008029  
      6.733780  1.701198  1.739431    -0.051588    0.014725    0.008029  
      1.988894  5.949326  7.464830    -0.051588    0.014725   -0.008029  
      2.811679  6.048306  0.951557    -0.041837    0.059157    0.042703  
      5.910995  1.602218  6.676955    -0.041837    0.059157   -0.042703  
      7.173016  5.427480  0.951557     0.041837    0.059157   -0.042703  
      1.549658  2.223044  6.676955     0.041837    0.059157    0.042703  
      4.707181  4.302981  4.136493    -0.187491    0.059028    0.038988  
      4.015493  3.347543  9.861892    -0.187491    0.059028   -0.038988  
      0.345844  7.172805  4.136493     0.187491    0.059028   -0.038988  
      8.376830  0.477719  9.861892     0.187491    0.059028    0.038988  
      2.988324  1.397349  1.170667     0.013800    0.011400   -0.013043  
      5.734350  6.253175  6.896065     0.013800    0.011400    0.013043  
      7.349660  2.427913  1.170667    -0.013800    0.011400    0.013043  
      1.373013  5.222611  6.896065    -0.013800    0.011400   -0.013043  
      2.377273  5.572050  1.853153     0.007164    0.068093    0.048385  
      6.345400  2.078474  7.578551     0.007164    0.068093   -0.048385  
      6.738610  5.903736  1.853153    -0.007164    0.068093   -0.048385  
      1.984064  1.746788  7.578551    -0.007164    0.068093    0.048385  
      4.762692  3.195889  4.114365    -0.141786    0.012703   -0.000301  
      3.959981  4.454636  9.839763    -0.141786    0.012703    0.000301  
      0.401355  0.629373  4.114365     0.141786    0.012703    0.000301  
      8.321318  7.021150  9.839763     0.141786    0.012703   -0.000301  
      0.716092  4.851590  3.463003    -0.035431    0.000661   -0.013511  
      8.006581  2.798934  9.188402    -0.035431    0.000661    0.013511  
      5.077429  6.624195  3.463003     0.035431    0.000661    0.013511  
      3.645245  1.026328  9.188402     0.035431    0.000661   -0.013511  
      0.741173  3.152472  3.130741     0.004609    0.000720   -0.026377  
      7.981501  4.498052  8.856139     0.004609    0.000720    0.026377  
      5.102510  0.672790  3.130741    -0.004609    0.000720    0.026377  
      3.620164  6.977734  8.856139    -0.004609    0.000720   -0.026377  
      1.385738  3.727029  4.604545     0.026830    0.008444   -0.043521  
      7.336936  3.923495 10.329944     0.026830    0.008444    0.043521  
      5.747075  0.098233  4.604545    -0.026830    0.008444    0.043521  
      2.975599  7.552291 10.329944    -0.026830    0.008444   -0.043521  
      7.950181  4.680417  4.997469     0.000186   -0.062453    0.023194  
      0.772493  2.970107 10.722868     0.000186   -0.062453   -0.023194  
      3.588844  6.795369  4.997469    -0.000186   -0.062453   -0.023194  
      5.133830  0.855155 10.722868    -0.000186   -0.062453    0.023194  
      8.132399  3.031491  5.173692     0.079373   -0.057466    0.021958  
      0.590274  4.619033 10.899090     0.079373   -0.057466   -0.021958  
      3.771062  0.793771  5.173692    -0.079373   -0.057466   -0.021958  
      4.951611  6.856753 10.899090    -0.079373   -0.057466    0.021958  
      0.630904  3.881737  3.882366     0.009468   -0.021538   -0.072372  
      8.091770  3.768787  9.607764     0.009468   -0.021538    0.072372  
      4.992241  7.594049  3.882366    -0.009468   -0.021538    0.072372  
      3.730432  0.056475  9.607764    -0.009468   -0.021538   -0.072372  
      8.045811  3.792551  4.477018     0.098233   -0.222628    0.091814  
      0.676863  3.857973 10.202416     0.098233   -0.222628   -0.091814  
      3.684474  0.032711  4.477018    -0.098233   -0.222628   -0.091814  
      5.038200  7.617813 10.202416    -0.098233   -0.222628    0.091814  
      4.723729  3.820327  1.265207     0.016316    0.070780    0.036621  
      3.998945  3.830197  6.990605     0.016316    0.070780   -0.036621  
      0.362392  0.004935  1.265207    -0.016316    0.070780   -0.036621  
      8.360281  7.645589  6.990605    -0.016316    0.070780    0.036621  

 205 f  =    4.698849 THz    29.523739 2PiTHz  156.736725 cm-1    19.432884 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.044968    0.042203    0.001004  
      5.851736  4.410083  7.778322    -0.044968    0.042203   -0.001004  
      7.232275  0.584821  2.052923     0.044968    0.042203   -0.001004  
      1.490399  7.065702  7.778322     0.044968    0.042203    0.001004  
      1.178486  1.789068  2.037196     0.059867   -0.080927    0.047520  
      7.544188  5.861456  7.762595     0.059867   -0.080927   -0.047520  
      5.539823  2.036194  2.037196    -0.059867   -0.080927   -0.047520  
      3.182851  5.614330  7.762595    -0.059867   -0.080927    0.047520  
      3.887500  5.580352  0.479053    -0.079088   -0.096440   -0.207595  
      4.835174  2.070172  6.204451    -0.079088   -0.096440    0.207595  
      8.248836  5.895434  0.479053     0.079088   -0.096440    0.207595  
      0.473837  1.755090  6.204451     0.079088   -0.096440   -0.207595  
      2.199211  7.041830  0.443829     0.023700    0.024912   -0.087948  
      6.523463  0.608693  6.169228     0.023700    0.024912    0.087948  
      6.560548  4.433955  0.443829    -0.023700    0.024912    0.087948  
      2.162126  3.216569  6.169228    -0.023700    0.024912   -0.087948  
      4.959438  4.934854  3.060318     0.047710   -0.022822   -0.023203  
      3.763236  2.715669  8.785716     0.047710   -0.022822    0.023203  
      0.598101  6.540931  3.060318    -0.047710   -0.022822    0.023203  
      8.124573  1.109593  8.785716    -0.047710   -0.022822   -0.023203  
      4.399996  4.877379  5.220957     0.051985   -0.054566   -0.026281  
      4.322678  2.773144 10.946356     0.051985   -0.054566    0.026281  
      0.038659  6.598406  5.220957    -0.051985   -0.054566    0.026281  
      8.684015  1.052118 10.946356    -0.051985   -0.054566   -0.026281  
      2.372443  2.124064  1.739431     0.053923   -0.031347    0.091284  
      6.350230  5.526460  7.464830     0.053923   -0.031347   -0.091284  
      6.733780  1.701198  1.739431    -0.053923   -0.031347   -0.091284  
      1.988894  5.949326  7.464830    -0.053923   -0.031347    0.091284  
      2.811679  6.048306  0.951557     0.111352    0.129697    0.022298  
      5.910995  1.602218  6.676955     0.111352    0.129697   -0.022298  
      7.173016  5.427480  0.951557    -0.111352    0.129697   -0.022298  
      1.549658  2.223044  6.676955    -0.111352    0.129697    0.022298  
      4.707181  4.302981  4.136493     0.103321   -0.032678   -0.010979  
      4.015493  3.347543  9.861892     0.103321   -0.032678    0.010979  
      0.345844  7.172805  4.136493    -0.103321   -0.032678    0.010979  
      8.376830  0.477719  9.861892    -0.103321   -0.032678   -0.010979  
      2.988324  1.397349  1.170667     0.038117   -0.014847    0.058618  
      5.734350  6.253175  6.896065     0.038117   -0.014847   -0.058618  
      7.349660  2.427913  1.170667    -0.038117   -0.014847   -0.058618  
      1.373013  5.222611  6.896065    -0.038117   -0.014847    0.058618  
      2.377273  5.572050  1.853153     0.105723    0.121770    0.087109  
      6.345400  2.078474  7.578551     0.105723    0.121770   -0.087109  
      6.738610  5.903736  1.853153    -0.105723    0.121770   -0.087109  
      1.984064  1.746788  7.578551    -0.105723    0.121770    0.087109  
      4.762692  3.195889  4.114365     0.057833   -0.008467   -0.001097  
      3.959981  4.454636  9.839763     0.057833   -0.008467    0.001097  
      0.401355  0.629373  4.114365    -0.057833   -0.008467    0.001097  
      8.321318  7.021150  9.839763    -0.057833   -0.008467   -0.001097  
      0.716092  4.851590  3.463003    -0.022864    0.002821   -0.040253  
      8.006581  2.798934  9.188402    -0.022864    0.002821    0.040253  
      5.077429  6.624195  3.463003     0.022864    0.002821    0.040253  
      3.645245  1.026328  9.188402     0.022864    0.002821   -0.040253  
      0.741173  3.152472  3.130741    -0.047020   -0.003679   -0.037559  
      7.981501  4.498052  8.856139    -0.047020   -0.003679    0.037559  
      5.102510  0.672790  3.130741     0.047020   -0.003679    0.037559  
      3.620164  6.977734  8.856139     0.047020   -0.003679   -0.037559  
      1.385738  3.727029  4.604545     0.006823   -0.004965   -0.068746  
      7.336936  3.923495 10.329944     0.006823   -0.004965    0.068746  
      5.747075  0.098233  4.604545    -0.006823   -0.004965    0.068746  
      2.975599  7.552291 10.329944    -0.006823   -0.004965   -0.068746  
      7.950181  4.680417  4.997469     0.047267    0.012345    0.034751  
      0.772493  2.970107 10.722868     0.047267    0.012345   -0.034751  
      3.588844  6.795369  4.997469    -0.047267    0.012345   -0.034751  
      5.133830  0.855155 10.722868    -0.047267    0.012345    0.034751  
      8.132399  3.031491  5.173692     0.020550    0.001792   -0.003098  
      0.590274  4.619033 10.899090     0.020550    0.001792    0.003098  
      3.771062  0.793771  5.173692    -0.020550    0.001792    0.003098  
      4.951611  6.856753 10.899090    -0.020550    0.001792   -0.003098  
      0.630904  3.881737  3.882366    -0.066443    0.005889   -0.145049  
      8.091770  3.768787  9.607764    -0.066443    0.005889    0.145049  
      4.992241  7.594049  3.882366     0.066443    0.005889    0.145049  
      3.730432  0.056475  9.607764     0.066443    0.005889   -0.145049  
      8.045811  3.792551  4.477018     0.024992    0.066500    0.062675  
      0.676863  3.857973 10.202416     0.024992    0.066500   -0.062675  
      3.684474  0.032711  4.477018    -0.024992    0.066500   -0.062675  
      5.038200  7.617813 10.202416    -0.024992    0.066500    0.062675  
      4.723729  3.820327  1.265207    -0.107017    0.007047   -0.005134  
      3.998945  3.830197  6.990605    -0.107017    0.007047    0.005134  
      0.362392  0.004935  1.265207     0.107017    0.007047    0.005134  
      8.360281  7.645589  6.990605     0.107017    0.007047   -0.005134  

 206 f  =    4.619605 THz    29.025831 2PiTHz  154.093416 cm-1    19.105155 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.009267    0.043568   -0.000176  
      5.851736  4.410083  7.778322     0.009267    0.043568    0.000176  
      7.232275  0.584821  2.052923     0.009267   -0.043568   -0.000176  
      1.490399  7.065702  7.778322     0.009267   -0.043568    0.000176  
      1.178486  1.789068  2.037196     0.000410    0.050686   -0.000743  
      7.544188  5.861456  7.762595     0.000410    0.050686    0.000743  
      5.539823  2.036194  2.037196     0.000410   -0.050686   -0.000743  
      3.182851  5.614330  7.762595     0.000410   -0.050686    0.000743  
      3.887500  5.580352  0.479053    -0.084237   -0.162031   -0.285955  
      4.835174  2.070172  6.204451    -0.084237   -0.162031    0.285955  
      8.248836  5.895434  0.479053    -0.084237    0.162031   -0.285955  
      0.473837  1.755090  6.204451    -0.084237    0.162031    0.285955  
      2.199211  7.041830  0.443829     0.025498   -0.030108   -0.039919  
      6.523463  0.608693  6.169228     0.025498   -0.030108    0.039919  
      6.560548  4.433955  0.443829     0.025498    0.030108   -0.039919  
      2.162126  3.216569  6.169228     0.025498    0.030108    0.039919  
      4.959438  4.934854  3.060318    -0.062542    0.003979   -0.064483  
      3.763236  2.715669  8.785716    -0.062542    0.003979    0.064483  
      0.598101  6.540931  3.060318    -0.062542   -0.003979   -0.064483  
      8.124573  1.109593  8.785716    -0.062542   -0.003979    0.064483  
      4.399996  4.877379  5.220957    -0.059181   -0.093760   -0.065305  
      4.322678  2.773144 10.946356    -0.059181   -0.093760    0.065305  
      0.038659  6.598406  5.220957    -0.059181    0.093760   -0.065305  
      8.684015  1.052118 10.946356    -0.059181    0.093760    0.065305  
      2.372443  2.124064  1.739431     0.004917    0.041020    0.003047  
      6.350230  5.526460  7.464830     0.004917    0.041020   -0.003047  
      6.733780  1.701198  1.739431     0.004917   -0.041020    0.003047  
      1.988894  5.949326  7.464830     0.004917   -0.041020   -0.003047  
      2.811679  6.048306  0.951557     0.129908    0.061294    0.012531  
      5.910995  1.602218  6.676955     0.129908    0.061294   -0.012531  
      7.173016  5.427480  0.951557     0.129908   -0.061294    0.012531  
      1.549658  2.223044  6.676955     0.129908   -0.061294   -0.012531  
      4.707181  4.302981  4.136493    -0.024494   -0.037628   -0.066824  
      4.015493  3.347543  9.861892    -0.024494   -0.037628    0.066824  
      0.345844  7.172805  4.136493    -0.024494    0.037628   -0.066824  
      8.376830  0.477719  9.861892    -0.024494    0.037628    0.066824  
      2.988324  1.397349  1.170667     0.000594    0.010524    0.001724  
      5.734350  6.253175  6.896065     0.000594    0.010524   -0.001724  
      7.349660  2.427913  1.170667     0.000594   -0.010524    0.001724  
      1.373013  5.222611  6.896065     0.000594   -0.010524   -0.001724  
      2.377273  5.572050  1.853153     0.119927    0.096317    0.085309  
      6.345400  2.078474  7.578551     0.119927    0.096317   -0.085309  
      6.738610  5.903736  1.853153     0.119927   -0.096317    0.085309  
      1.984064  1.746788  7.578551     0.119927   -0.096317   -0.085309  
      4.762692  3.195889  4.114365     0.009492   -0.010487   -0.030427  
      3.959981  4.454636  9.839763     0.009492   -0.010487    0.030427  
      0.401355  0.629373  4.114365     0.009492    0.010487   -0.030427  
      8.321318  7.021150  9.839763     0.009492    0.010487    0.030427  
      0.716092  4.851590  3.463003    -0.013800   -0.003334    0.004505  
      8.006581  2.798934  9.188402    -0.013800   -0.003334   -0.004505  
      5.077429  6.624195  3.463003    -0.013800    0.003334    0.004505  
      3.645245  1.026328  9.188402    -0.013800    0.003334   -0.004505  
      0.741173  3.152472  3.130741     0.015861   -0.002425    0.009431  
      7.981501  4.498052  8.856139     0.015861   -0.002425   -0.009431  
      5.102510  0.672790  3.130741     0.015861    0.002425    0.009431  
      3.620164  6.977734  8.856139     0.015861    0.002425   -0.009431  
      1.385738  3.727029  4.604545    -0.015326    0.014692    0.020615  
      7.336936  3.923495 10.329944    -0.015326    0.014692   -0.020615  
      5.747075  0.098233  4.604545    -0.015326   -0.014692    0.020615  
      2.975599  7.552291 10.329944    -0.015326   -0.014692   -0.020615  
      7.950181  4.680417  4.997469    -0.050974   -0.014695   -0.039347  
      0.772493  2.970107 10.722868    -0.050974   -0.014695    0.039347  
      3.588844  6.795369  4.997469    -0.050974    0.014695   -0.039347  
      5.133830  0.855155 10.722868    -0.050974    0.014695    0.039347  
      8.132399  3.031491  5.173692    -0.002189   -0.000130    0.013096  
      0.590274  4.619033 10.899090    -0.002189   -0.000130   -0.013096  
      3.771062  0.793771  5.173692    -0.002189    0.000130    0.013096  
      4.951611  6.856753 10.899090    -0.002189    0.000130   -0.013096  
      0.630904  3.881737  3.882366    -0.024579   -0.008914    0.027817  
      8.091770  3.768787  9.607764    -0.024579   -0.008914   -0.027817  
      4.992241  7.594049  3.882366    -0.024579    0.008914    0.027817  
      3.730432  0.056475  9.607764    -0.024579    0.008914   -0.027817  
      8.045811  3.792551  4.477018    -0.058013   -0.094243   -0.053935  
      0.676863  3.857973 10.202416    -0.058013   -0.094243    0.053935  
      3.684474  0.032711  4.477018    -0.058013    0.094243   -0.053935  
      5.038200  7.617813 10.202416    -0.058013    0.094243    0.053935  
      4.723729  3.820327  1.265207     0.080167   -0.057264   -0.095213  
      3.998945  3.830197  6.990605     0.080167   -0.057264    0.095213  
      0.362392  0.004935  1.265207     0.080167    0.057264   -0.095213  
      8.360281  7.645589  6.990605     0.080167    0.057264    0.095213  

 207 f  =    4.577432 THz    28.760852 2PiTHz  152.686685 cm-1    18.930743 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.058259   -0.015062    0.208411  
      5.851736  4.410083  7.778322    -0.058259    0.015062    0.208411  
      7.232275  0.584821  2.052923     0.058259    0.015062    0.208411  
      1.490399  7.065702  7.778322    -0.058259   -0.015062    0.208411  
      1.178486  1.789068  2.037196    -0.075128    0.136007   -0.015175  
      7.544188  5.861456  7.762595     0.075128   -0.136007   -0.015175  
      5.539823  2.036194  2.037196    -0.075128   -0.136007   -0.015175  
      3.182851  5.614330  7.762595     0.075128    0.136007   -0.015175  
      3.887500  5.580352  0.479053    -0.097319   -0.140661   -0.214450  
      4.835174  2.070172  6.204451     0.097319    0.140661   -0.214450  
      8.248836  5.895434  0.479053    -0.097319    0.140661   -0.214450  
      0.473837  1.755090  6.204451     0.097319   -0.140661   -0.214450  
      2.199211  7.041830  0.443829     0.050383    0.044705    0.075912  
      6.523463  0.608693  6.169228    -0.050383   -0.044705    0.075912  
      6.560548  4.433955  0.443829     0.050383   -0.044705    0.075912  
      2.162126  3.216569  6.169228    -0.050383    0.044705    0.075912  
      4.959438  4.934854  3.060318    -0.079643   -0.029935   -0.025321  
      3.763236  2.715669  8.785716     0.079643    0.029935   -0.025321  
      0.598101  6.540931  3.060318    -0.079643    0.029935   -0.025321  
      8.124573  1.109593  8.785716     0.079643   -0.029935   -0.025321  
      4.399996  4.877379  5.220957     0.011237    0.015275    0.000452  
      4.322678  2.773144 10.946356    -0.011237   -0.015275    0.000452  
      0.038659  6.598406  5.220957     0.011237   -0.015275    0.000452  
      8.684015  1.052118 10.946356    -0.011237    0.015275    0.000452  
      2.372443  2.124064  1.739431    -0.021118    0.046991    0.080443  
      6.350230  5.526460  7.464830     0.021118   -0.046991    0.080443  
      6.733780  1.701198  1.739431    -0.021118   -0.046991    0.080443  
      1.988894  5.949326  7.464830     0.021118    0.046991    0.080443  
      2.811679  6.048306  0.951557     0.053117    0.007075   -0.001035  
      5.910995  1.602218  6.676955    -0.053117   -0.007075   -0.001035  
      7.173016  5.427480  0.951557     0.053117   -0.007075   -0.001035  
      1.549658  2.223044  6.676955    -0.053117    0.007075   -0.001035  
      4.707181  4.302981  4.136493    -0.136328   -0.013639   -0.029052  
      4.015493  3.347543  9.861892     0.136328    0.013639   -0.029052  
      0.345844  7.172805  4.136493    -0.136328    0.013639   -0.029052  
      8.376830  0.477719  9.861892     0.136328   -0.013639   -0.029052  
      2.988324  1.397349  1.170667    -0.012697    0.009899    0.020541  
      5.734350  6.253175  6.896065     0.012697   -0.009899    0.020541  
      7.349660  2.427913  1.170667    -0.012697   -0.009899    0.020541  
      1.373013  5.222611  6.896065     0.012697    0.009899    0.020541  
      2.377273  5.572050  1.853153     0.053325    0.028472    0.032650  
      6.345400  2.078474  7.578551    -0.053325   -0.028472    0.032650  
      6.738610  5.903736  1.853153     0.053325   -0.028472    0.032650  
      1.984064  1.746788  7.578551    -0.053325    0.028472    0.032650  
      4.762692  3.195889  4.114365    -0.092647   -0.005902   -0.015767  
      3.959981  4.454636  9.839763     0.092647    0.005902   -0.015767  
      0.401355  0.629373  4.114365    -0.092647    0.005902   -0.015767  
      8.321318  7.021150  9.839763     0.092647   -0.005902   -0.015767  
      0.716092  4.851590  3.463003     0.012781    0.019249    0.000945  
      8.006581  2.798934  9.188402    -0.012781   -0.019249    0.000945  
      5.077429  6.624195  3.463003     0.012781   -0.019249    0.000945  
      3.645245  1.026328  9.188402    -0.012781    0.019249    0.000945  
      0.741173  3.152472  3.130741     0.002224    0.019454    0.000686  
      7.981501  4.498052  8.856139    -0.002224   -0.019454    0.000686  
      5.102510  0.672790  3.130741     0.002224   -0.019454    0.000686  
      3.620164  6.977734  8.856139    -0.002224    0.019454    0.000686  
      1.385738  3.727029  4.604545    -0.006968    0.012051    0.007912  
      7.336936  3.923495 10.329944     0.006968   -0.012051    0.007912  
      5.747075  0.098233  4.604545    -0.006968   -0.012051    0.007912  
      2.975599  7.552291 10.329944     0.006968    0.012051    0.007912  
      7.950181  4.680417  4.997469     0.004042    0.020353    0.002737  
      0.772493  2.970107 10.722868    -0.004042   -0.020353    0.002737  
      3.588844  6.795369  4.997469     0.004042   -0.020353    0.002737  
      5.133830  0.855155 10.722868    -0.004042    0.020353    0.002737  
      8.132399  3.031491  5.173692    -0.032822    0.012471   -0.039171  
      0.590274  4.619033 10.899090     0.032822   -0.012471   -0.039171  
      3.771062  0.793771  5.173692    -0.032822   -0.012471   -0.039171  
      4.951611  6.856753 10.899090     0.032822    0.012471   -0.039171  
      0.630904  3.881737  3.882366     0.008722    0.075571    0.001890  
      8.091770  3.768787  9.607764    -0.008722   -0.075571    0.001890  
      4.992241  7.594049  3.882366     0.008722   -0.075571    0.001890  
      3.730432  0.056475  9.607764    -0.008722    0.075571    0.001890  
      8.045811  3.792551  4.477018    -0.024281    0.119559   -0.071107  
      0.676863  3.857973 10.202416     0.024281   -0.119559   -0.071107  
      3.684474  0.032711  4.477018    -0.024281   -0.119559   -0.071107  
      5.038200  7.617813 10.202416     0.024281    0.119559   -0.071107  
      4.723729  3.820327  1.265207     0.013329   -0.092421    0.008640  
      3.998945  3.830197  6.990605    -0.013329    0.092421    0.008640  
      0.362392  0.004935  1.265207     0.013329    0.092421    0.008640  
      8.360281  7.645589  6.990605    -0.013329   -0.092421    0.008640  

 208 f  =    4.565187 THz    28.683914 2PiTHz  152.278235 cm-1    18.880102 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.028070   -0.016180    0.070796  
      5.851736  4.410083  7.778322    -0.028070    0.016180    0.070796  
      7.232275  0.584821  2.052923    -0.028070   -0.016180   -0.070796  
      1.490399  7.065702  7.778322     0.028070    0.016180   -0.070796  
      1.178486  1.789068  2.037196     0.092111   -0.101527    0.179593  
      7.544188  5.861456  7.762595    -0.092111    0.101527    0.179593  
      5.539823  2.036194  2.037196    -0.092111   -0.101527   -0.179593  
      3.182851  5.614330  7.762595     0.092111    0.101527   -0.179593  
      3.887500  5.580352  0.479053    -0.043309    0.023633    0.106100  
      4.835174  2.070172  6.204451     0.043309   -0.023633    0.106100  
      8.248836  5.895434  0.479053     0.043309    0.023633   -0.106100  
      0.473837  1.755090  6.204451    -0.043309   -0.023633   -0.106100  
      2.199211  7.041830  0.443829    -0.006241    0.056685    0.058065  
      6.523463  0.608693  6.169228     0.006241   -0.056685    0.058065  
      6.560548  4.433955  0.443829     0.006241    0.056685   -0.058065  
      2.162126  3.216569  6.169228    -0.006241   -0.056685   -0.058065  
      4.959438  4.934854  3.060318    -0.045723   -0.021178    0.023105  
      3.763236  2.715669  8.785716     0.045723    0.021178    0.023105  
      0.598101  6.540931  3.060318     0.045723   -0.021178   -0.023105  
      8.124573  1.109593  8.785716    -0.045723    0.021178   -0.023105  
      4.399996  4.877379  5.220957    -0.246065   -0.057325   -0.033471  
      4.322678  2.773144 10.946356     0.246065    0.057325   -0.033471  
      0.038659  6.598406  5.220957     0.246065   -0.057325    0.033471  
      8.684015  1.052118 10.946356    -0.246065    0.057325    0.033471  
      2.372443  2.124064  1.739431     0.057113   -0.040866    0.107759  
      6.350230  5.526460  7.464830    -0.057113    0.040866    0.107759  
      6.733780  1.701198  1.739431    -0.057113   -0.040866   -0.107759  
      1.988894  5.949326  7.464830     0.057113    0.040866   -0.107759  
      2.811679  6.048306  0.951557     0.004688    0.088392    0.116840  
      5.910995  1.602218  6.676955    -0.004688   -0.088392    0.116840  
      7.173016  5.427480  0.951557    -0.004688    0.088392   -0.116840  
      1.549658  2.223044  6.676955     0.004688   -0.088392   -0.116840  
      4.707181  4.302981  4.136493    -0.118783   -0.034036   -0.007178  
      4.015493  3.347543  9.861892     0.118783    0.034036   -0.007178  
      0.345844  7.172805  4.136493     0.118783   -0.034036    0.007178  
      8.376830  0.477719  9.861892    -0.118783    0.034036    0.007178  
      2.988324  1.397349  1.170667     0.019207   -0.006751    0.027493  
      5.734350  6.253175  6.896065    -0.019207    0.006751    0.027493  
      7.349660  2.427913  1.170667    -0.019207   -0.006751   -0.027493  
      1.373013  5.222611  6.896065     0.019207    0.006751   -0.027493  
      2.377273  5.572050  1.853153     0.016267    0.055066    0.056105  
      6.345400  2.078474  7.578551    -0.016267   -0.055066    0.056105  
      6.738610  5.903736  1.853153    -0.016267    0.055066   -0.056105  
      1.984064  1.746788  7.578551     0.016267   -0.055066   -0.056105  
      4.762692  3.195889  4.114365    -0.027379   -0.009810   -0.003805  
      3.959981  4.454636  9.839763     0.027379    0.009810   -0.003805  
      0.401355  0.629373  4.114365     0.027379   -0.009810    0.003805  
      8.321318  7.021150  9.839763    -0.027379    0.009810    0.003805  
      0.716092  4.851590  3.463003     0.017594   -0.000215   -0.016725  
      8.006581  2.798934  9.188402    -0.017594    0.000215   -0.016725  
      5.077429  6.624195  3.463003    -0.017594   -0.000215    0.016725  
      3.645245  1.026328  9.188402     0.017594    0.000215    0.016725  
      0.741173  3.152472  3.130741    -0.008459   -0.006739    0.009575  
      7.981501  4.498052  8.856139     0.008459    0.006739    0.009575  
      5.102510  0.672790  3.130741     0.008459   -0.006739   -0.009575  
      3.620164  6.977734  8.856139    -0.008459    0.006739   -0.009575  
      1.385738  3.727029  4.604545    -0.004431    0.003754    0.000747  
      7.336936  3.923495 10.329944     0.004431   -0.003754    0.000747  
      5.747075  0.098233  4.604545     0.004431    0.003754   -0.000747  
      2.975599  7.552291 10.329944    -0.004431   -0.003754   -0.000747  
      7.950181  4.680417  4.997469     0.023719    0.048406   -0.005853  
      0.772493  2.970107 10.722868    -0.023719   -0.048406   -0.005853  
      3.588844  6.795369  4.997469    -0.023719    0.048406    0.005853  
      5.133830  0.855155 10.722868     0.023719   -0.048406    0.005853  
      8.132399  3.031491  5.173692    -0.028207    0.043213   -0.008326  
      0.590274  4.619033 10.899090     0.028207   -0.043213   -0.008326  
      3.771062  0.793771  5.173692     0.028207    0.043213    0.008326  
      4.951611  6.856753 10.899090    -0.028207   -0.043213    0.008326  
      0.630904  3.881737  3.882366     0.000152    0.028813   -0.013115  
      8.091770  3.768787  9.607764    -0.000152   -0.028813   -0.013115  
      4.992241  7.594049  3.882366    -0.000152    0.028813    0.013115  
      3.730432  0.056475  9.607764     0.000152   -0.028813    0.013115  
      8.045811  3.792551  4.477018    -0.014534    0.172239   -0.026775  
      0.676863  3.857973 10.202416     0.014534   -0.172239   -0.026775  
      3.684474  0.032711  4.477018     0.014534    0.172239    0.026775  
      5.038200  7.617813 10.202416    -0.014534   -0.172239    0.026775  
      4.723729  3.820327  1.265207     0.041657    0.049079    0.021894  
      3.998945  3.830197  6.990605    -0.041657   -0.049079    0.021894  
      0.362392  0.004935  1.265207    -0.041657    0.049079   -0.021894  
      8.360281  7.645589  6.990605     0.041657   -0.049079   -0.021894  

 209 f  =    4.546889 THz    28.568947 2PiTHz  151.667892 cm-1    18.804429 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.145142   -0.091920    0.060718  
      5.851736  4.410083  7.778322     0.145142   -0.091920   -0.060718  
      7.232275  0.584821  2.052923     0.145142    0.091920    0.060718  
      1.490399  7.065702  7.778322     0.145142    0.091920   -0.060718  
      1.178486  1.789068  2.037196     0.047311    0.037510   -0.241161  
      7.544188  5.861456  7.762595     0.047311    0.037510    0.241161  
      5.539823  2.036194  2.037196     0.047311   -0.037510   -0.241161  
      3.182851  5.614330  7.762595     0.047311   -0.037510    0.241161  
      3.887500  5.580352  0.479053    -0.048609   -0.104301   -0.016091  
      4.835174  2.070172  6.204451    -0.048609   -0.104301    0.016091  
      8.248836  5.895434  0.479053    -0.048609    0.104301   -0.016091  
      0.473837  1.755090  6.204451    -0.048609    0.104301    0.016091  
      2.199211  7.041830  0.443829    -0.017694   -0.083188    0.080357  
      6.523463  0.608693  6.169228    -0.017694   -0.083188   -0.080357  
      6.560548  4.433955  0.443829    -0.017694    0.083188    0.080357  
      2.162126  3.216569  6.169228    -0.017694    0.083188   -0.080357  
      4.959438  4.934854  3.060318    -0.113956    0.019409    0.088527  
      3.763236  2.715669  8.785716    -0.113956    0.019409   -0.088527  
      0.598101  6.540931  3.060318    -0.113956   -0.019409    0.088527  
      8.124573  1.109593  8.785716    -0.113956   -0.019409   -0.088527  
      4.399996  4.877379  5.220957    -0.002458    0.048562    0.122389  
      4.322678  2.773144 10.946356    -0.002458    0.048562   -0.122389  
      0.038659  6.598406  5.220957    -0.002458   -0.048562    0.122389  
      8.684015  1.052118 10.946356    -0.002458   -0.048562   -0.122389  
      2.372443  2.124064  1.739431     0.088249   -0.026581   -0.072478  
      6.350230  5.526460  7.464830     0.088249   -0.026581    0.072478  
      6.733780  1.701198  1.739431     0.088249    0.026581   -0.072478  
      1.988894  5.949326  7.464830     0.088249    0.026581    0.072478  
      2.811679  6.048306  0.951557    -0.008687   -0.079445    0.046017  
      5.910995  1.602218  6.676955    -0.008687   -0.079445   -0.046017  
      7.173016  5.427480  0.951557    -0.008687    0.079445    0.046017  
      1.549658  2.223044  6.676955    -0.008687    0.079445   -0.046017  
      4.707181  4.302981  4.136493    -0.066776    0.030920    0.088189  
      4.015493  3.347543  9.861892    -0.066776    0.030920   -0.088189  
      0.345844  7.172805  4.136493    -0.066776   -0.030920    0.088189  
      8.376830  0.477719  9.861892    -0.066776   -0.030920   -0.088189  
      2.988324  1.397349  1.170667     0.028523   -0.007810   -0.017570  
      5.734350  6.253175  6.896065     0.028523   -0.007810    0.017570  
      7.349660  2.427913  1.170667     0.028523    0.007810   -0.017570  
      1.373013  5.222611  6.896065     0.028523    0.007810    0.017570  
      2.377273  5.572050  1.853153     0.009427   -0.019805    0.020914  
      6.345400  2.078474  7.578551     0.009427   -0.019805   -0.020914  
      6.738610  5.903736  1.853153     0.009427    0.019805    0.020914  
      1.984064  1.746788  7.578551     0.009427    0.019805   -0.020914  
      4.762692  3.195889  4.114365    -0.029430    0.008164    0.028954  
      3.959981  4.454636  9.839763    -0.029430    0.008164   -0.028954  
      0.401355  0.629373  4.114365    -0.029430   -0.008164    0.028954  
      8.321318  7.021150  9.839763    -0.029430   -0.008164   -0.028954  
      0.716092  4.851590  3.463003    -0.022077    0.001548    0.005394  
      8.006581  2.798934  9.188402    -0.022077    0.001548   -0.005394  
      5.077429  6.624195  3.463003    -0.022077   -0.001548    0.005394  
      3.645245  1.026328  9.188402    -0.022077   -0.001548   -0.005394  
      0.741173  3.152472  3.130741    -0.040065    0.004648   -0.001573  
      7.981501  4.498052  8.856139    -0.040065    0.004648    0.001573  
      5.102510  0.672790  3.130741    -0.040065   -0.004648   -0.001573  
      3.620164  6.977734  8.856139    -0.040065   -0.004648    0.001573  
      1.385738  3.727029  4.604545    -0.004829   -0.006837   -0.012730  
      7.336936  3.923495 10.329944    -0.004829   -0.006837    0.012730  
      5.747075  0.098233  4.604545    -0.004829    0.006837   -0.012730  
      2.975599  7.552291 10.329944    -0.004829    0.006837    0.012730  
      7.950181  4.680417  4.997469     0.021337    0.020277    0.038484  
      0.772493  2.970107 10.722868     0.021337    0.020277   -0.038484  
      3.588844  6.795369  4.997469     0.021337   -0.020277    0.038484  
      5.133830  0.855155 10.722868     0.021337   -0.020277   -0.038484  
      8.132399  3.031491  5.173692     0.008761    0.018611    0.043698  
      0.590274  4.619033 10.899090     0.008761    0.018611   -0.043698  
      3.771062  0.793771  5.173692     0.008761   -0.018611    0.043698  
      4.951611  6.856753 10.899090     0.008761   -0.018611   -0.043698  
      0.630904  3.881737  3.882366    -0.076622   -0.002110    0.013241  
      8.091770  3.768787  9.607764    -0.076622   -0.002110   -0.013241  
      4.992241  7.594049  3.882366    -0.076622    0.002110    0.013241  
      3.730432  0.056475  9.607764    -0.076622    0.002110   -0.013241  
      8.045811  3.792551  4.477018    -0.022461    0.057589    0.153018  
      0.676863  3.857973 10.202416    -0.022461    0.057589   -0.153018  
      3.684474  0.032711  4.477018    -0.022461   -0.057589    0.153018  
      5.038200  7.617813 10.202416    -0.022461   -0.057589   -0.153018  
      4.723729  3.820327  1.265207     0.080341   -0.045400   -0.032872  
      3.998945  3.830197  6.990605     0.080341   -0.045400    0.032872  
      0.362392  0.004935  1.265207     0.080341    0.045400   -0.032872  
      8.360281  7.645589  6.990605     0.080341    0.045400    0.032872  

 210 f  =    4.434495 THz    27.862754 2PiTHz  147.918830 cm-1    18.339604 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.036205    0.027703    0.035414  
      5.851736  4.410083  7.778322     0.036205   -0.027703    0.035414  
      7.232275  0.584821  2.052923     0.036205    0.027703   -0.035414  
      1.490399  7.065702  7.778322    -0.036205   -0.027703   -0.035414  
      1.178486  1.789068  2.037196     0.049775   -0.067212    0.131361  
      7.544188  5.861456  7.762595    -0.049775    0.067212    0.131361  
      5.539823  2.036194  2.037196    -0.049775   -0.067212   -0.131361  
      3.182851  5.614330  7.762595     0.049775    0.067212   -0.131361  
      3.887500  5.580352  0.479053     0.054107    0.000728   -0.124320  
      4.835174  2.070172  6.204451    -0.054107   -0.000728   -0.124320  
      8.248836  5.895434  0.479053    -0.054107    0.000728    0.124320  
      0.473837  1.755090  6.204451     0.054107   -0.000728    0.124320  
      2.199211  7.041830  0.443829     0.057690    0.009755   -0.100017  
      6.523463  0.608693  6.169228    -0.057690   -0.009755   -0.100017  
      6.560548  4.433955  0.443829    -0.057690    0.009755    0.100017  
      2.162126  3.216569  6.169228     0.057690   -0.009755    0.100017  
      4.959438  4.934854  3.060318    -0.161790    0.033899    0.009456  
      3.763236  2.715669  8.785716     0.161790   -0.033899    0.009456  
      0.598101  6.540931  3.060318     0.161790    0.033899   -0.009456  
      8.124573  1.109593  8.785716    -0.161790   -0.033899   -0.009456  
      4.399996  4.877379  5.220957     0.133582    0.053135    0.083054  
      4.322678  2.773144 10.946356    -0.133582   -0.053135    0.083054  
      0.038659  6.598406  5.220957    -0.133582    0.053135   -0.083054  
      8.684015  1.052118 10.946356     0.133582   -0.053135   -0.083054  
      2.372443  2.124064  1.739431    -0.013920    0.025096   -0.008535  
      6.350230  5.526460  7.464830     0.013920   -0.025096   -0.008535  
      6.733780  1.701198  1.739431     0.013920    0.025096    0.008535  
      1.988894  5.949326  7.464830    -0.013920   -0.025096    0.008535  
      2.811679  6.048306  0.951557     0.151054    0.123659    0.013365  
      5.910995  1.602218  6.676955    -0.151054   -0.123659    0.013365  
      7.173016  5.427480  0.951557    -0.151054    0.123659   -0.013365  
      1.549658  2.223044  6.676955     0.151054   -0.123659   -0.013365  
      4.707181  4.302981  4.136493    -0.081970    0.034235    0.025130  
      4.015493  3.347543  9.861892     0.081970   -0.034235    0.025130  
      0.345844  7.172805  4.136493     0.081970    0.034235   -0.025130  
      8.376830  0.477719  9.861892    -0.081970   -0.034235   -0.025130  
      2.988324  1.397349  1.170667    -0.012818    0.031101   -0.042241  
      5.734350  6.253175  6.896065     0.012818   -0.031101   -0.042241  
      7.349660  2.427913  1.170667     0.012818    0.031101    0.042241  
      1.373013  5.222611  6.896065    -0.012818   -0.031101    0.042241  
      2.377273  5.572050  1.853153     0.099183    0.098777    0.064358  
      6.345400  2.078474  7.578551    -0.099183   -0.098777    0.064358  
      6.738610  5.903736  1.853153    -0.099183    0.098777   -0.064358  
      1.984064  1.746788  7.578551     0.099183   -0.098777   -0.064358  
      4.762692  3.195889  4.114365    -0.058569    0.008097   -0.000021  
      3.959981  4.454636  9.839763     0.058569   -0.008097   -0.000021  
      0.401355  0.629373  4.114365     0.058569    0.008097    0.000021  
      8.321318  7.021150  9.839763    -0.058569   -0.008097    0.000021  
      0.716092  4.851590  3.463003     0.029887   -0.000120    0.016398  
      8.006581  2.798934  9.188402    -0.029887    0.000120    0.016398  
      5.077429  6.624195  3.463003    -0.029887   -0.000120   -0.016398  
      3.645245  1.026328  9.188402     0.029887    0.000120   -0.016398  
      0.741173  3.152472  3.130741     0.055058    0.000374    0.029090  
      7.981501  4.498052  8.856139    -0.055058   -0.000374    0.029090  
      5.102510  0.672790  3.130741    -0.055058    0.000374   -0.029090  
      3.620164  6.977734  8.856139     0.055058   -0.000374   -0.029090  
      1.385738  3.727029  4.604545     0.011075    0.015059    0.044810  
      7.336936  3.923495 10.329944    -0.011075   -0.015059    0.044810  
      5.747075  0.098233  4.604545    -0.011075    0.015059   -0.044810  
      2.975599  7.552291 10.329944     0.011075   -0.015059   -0.044810  
      7.950181  4.680417  4.997469    -0.025215   -0.005819   -0.040647  
      0.772493  2.970107 10.722868     0.025215    0.005819   -0.040647  
      3.588844  6.795369  4.997469     0.025215   -0.005819    0.040647  
      5.133830  0.855155 10.722868    -0.025215    0.005819    0.040647  
      8.132399  3.031491  5.173692     0.006322    0.001757    0.000773  
      0.590274  4.619033 10.899090    -0.006322   -0.001757    0.000773  
      3.771062  0.793771  5.173692    -0.006322    0.001757   -0.000773  
      4.951611  6.856753 10.899090     0.006322   -0.001757   -0.000773  
      0.630904  3.881737  3.882366     0.110536    0.010667    0.083117  
      8.091770  3.768787  9.607764    -0.110536   -0.010667    0.083117  
      4.992241  7.594049  3.882366    -0.110536    0.010667   -0.083117  
      3.730432  0.056475  9.607764     0.110536   -0.010667   -0.083117  
      8.045811  3.792551  4.477018     0.048638   -0.054479   -0.067077  
      0.676863  3.857973 10.202416    -0.048638    0.054479   -0.067077  
      3.684474  0.032711  4.477018    -0.048638   -0.054479    0.067077  
      5.038200  7.617813 10.202416     0.048638    0.054479    0.067077  
      4.723729  3.820327  1.265207    -0.117896    0.011192    0.070083  
      3.998945  3.830197  6.990605     0.117896   -0.011192    0.070083  
      0.362392  0.004935  1.265207     0.117896    0.011192   -0.070083  
      8.360281  7.645589  6.990605    -0.117896   -0.011192   -0.070083  

 211 f  =    4.402036 THz    27.658808 2PiTHz  146.836113 cm-1    18.205364 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.002341    0.052980   -0.137616  
      5.851736  4.410083  7.778322    -0.002341    0.052980    0.137616  
      7.232275  0.584821  2.052923     0.002341    0.052980    0.137616  
      1.490399  7.065702  7.778322     0.002341    0.052980   -0.137616  
      1.178486  1.789068  2.037196     0.109429   -0.072181    0.211821  
      7.544188  5.861456  7.762595     0.109429   -0.072181   -0.211821  
      5.539823  2.036194  2.037196    -0.109429   -0.072181   -0.211821  
      3.182851  5.614330  7.762595    -0.109429   -0.072181    0.211821  
      3.887500  5.580352  0.479053    -0.104916   -0.018837   -0.066772  
      4.835174  2.070172  6.204451    -0.104916   -0.018837    0.066772  
      8.248836  5.895434  0.479053     0.104916   -0.018837    0.066772  
      0.473837  1.755090  6.204451     0.104916   -0.018837   -0.066772  
      2.199211  7.041830  0.443829    -0.001349    0.097514    0.105835  
      6.523463  0.608693  6.169228    -0.001349    0.097514   -0.105835  
      6.560548  4.433955  0.443829     0.001349    0.097514   -0.105835  
      2.162126  3.216569  6.169228     0.001349    0.097514    0.105835  
      4.959438  4.934854  3.060318    -0.027665   -0.041396    0.011162  
      3.763236  2.715669  8.785716    -0.027665   -0.041396   -0.011162  
      0.598101  6.540931  3.060318     0.027665   -0.041396   -0.011162  
      8.124573  1.109593  8.785716     0.027665   -0.041396    0.011162  
      4.399996  4.877379  5.220957     0.095186   -0.004794    0.055217  
      4.322678  2.773144 10.946356     0.095186   -0.004794   -0.055217  
      0.038659  6.598406  5.220957    -0.095186   -0.004794   -0.055217  
      8.684015  1.052118 10.946356    -0.095186   -0.004794    0.055217  
      2.372443  2.124064  1.739431     0.031478    0.001455   -0.003669  
      6.350230  5.526460  7.464830     0.031478    0.001455    0.003669  
      6.733780  1.701198  1.739431    -0.031478    0.001455    0.003669  
      1.988894  5.949326  7.464830    -0.031478    0.001455   -0.003669  
      2.811679  6.048306  0.951557    -0.071331   -0.013593   -0.017214  
      5.910995  1.602218  6.676955    -0.071331   -0.013593    0.017214  
      7.173016  5.427480  0.951557     0.071331   -0.013593    0.017214  
      1.549658  2.223044  6.676955     0.071331   -0.013593   -0.017214  
      4.707181  4.302981  4.136493     0.026894   -0.016076    0.034198  
      4.015493  3.347543  9.861892     0.026894   -0.016076   -0.034198  
      0.345844  7.172805  4.136493    -0.026894   -0.016076   -0.034198  
      8.376830  0.477719  9.861892    -0.026894   -0.016076    0.034198  
      2.988324  1.397349  1.170667     0.000203    0.005441   -0.016571  
      5.734350  6.253175  6.896065     0.000203    0.005441    0.016571  
      7.349660  2.427913  1.170667    -0.000203    0.005441    0.016571  
      1.373013  5.222611  6.896065    -0.000203    0.005441   -0.016571  
      2.377273  5.572050  1.853153    -0.033565   -0.027851   -0.024533  
      6.345400  2.078474  7.578551    -0.033565   -0.027851    0.024533  
      6.738610  5.903736  1.853153     0.033565   -0.027851    0.024533  
      1.984064  1.746788  7.578551     0.033565   -0.027851   -0.024533  
      4.762692  3.195889  4.114365     0.005907   -0.005133    0.014251  
      3.959981  4.454636  9.839763     0.005907   -0.005133   -0.014251  
      0.401355  0.629373  4.114365    -0.005907   -0.005133   -0.014251  
      8.321318  7.021150  9.839763    -0.005907   -0.005133    0.014251  
      0.716092  4.851590  3.463003     0.035193   -0.004138    0.014544  
      8.006581  2.798934  9.188402     0.035193   -0.004138   -0.014544  
      5.077429  6.624195  3.463003    -0.035193   -0.004138   -0.014544  
      3.645245  1.026328  9.188402    -0.035193   -0.004138    0.014544  
      0.741173  3.152472  3.130741     0.055876   -0.006634    0.034495  
      7.981501  4.498052  8.856139     0.055876   -0.006634   -0.034495  
      5.102510  0.672790  3.130741    -0.055876   -0.006634   -0.034495  
      3.620164  6.977734  8.856139    -0.055876   -0.006634    0.034495  
      1.385738  3.727029  4.604545     0.024415    0.014115    0.043297  
      7.336936  3.923495 10.329944     0.024415    0.014115   -0.043297  
      5.747075  0.098233  4.604545    -0.024415    0.014115   -0.043297  
      2.975599  7.552291 10.329944    -0.024415    0.014115    0.043297  
      7.950181  4.680417  4.997469     0.010069   -0.003786   -0.007211  
      0.772493  2.970107 10.722868     0.010069   -0.003786    0.007211  
      3.588844  6.795369  4.997469    -0.010069   -0.003786    0.007211  
      5.133830  0.855155 10.722868    -0.010069   -0.003786   -0.007211  
      8.132399  3.031491  5.173692     0.015896   -0.003831   -0.001224  
      0.590274  4.619033 10.899090     0.015896   -0.003831    0.001224  
      3.771062  0.793771  5.173692    -0.015896   -0.003831    0.001224  
      4.951611  6.856753 10.899090    -0.015896   -0.003831   -0.001224  
      0.630904  3.881737  3.882366     0.143677    0.003650    0.092231  
      8.091770  3.768787  9.607764     0.143677    0.003650   -0.092231  
      4.992241  7.594049  3.882366    -0.143677    0.003650   -0.092231  
      3.730432  0.056475  9.607764    -0.143677    0.003650    0.092231  
      8.045811  3.792551  4.477018     0.099834   -0.016822   -0.010522  
      0.676863  3.857973 10.202416     0.099834   -0.016822    0.010522  
      3.684474  0.032711  4.477018    -0.099834   -0.016822    0.010522  
      5.038200  7.617813 10.202416    -0.099834   -0.016822   -0.010522  
      4.723729  3.820327  1.265207     0.009060    0.059339   -0.225992  
      3.998945  3.830197  6.990605     0.009060    0.059339    0.225992  
      0.362392  0.004935  1.265207    -0.009060    0.059339    0.225992  
      8.360281  7.645589  6.990605    -0.009060    0.059339   -0.225992  

 212 f  =    4.288142 THz    26.943190 2PiTHz  143.037010 cm-1    17.734335 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.046072    0.020873    0.036380  
      5.851736  4.410083  7.778322    -0.046072   -0.020873    0.036380  
      7.232275  0.584821  2.052923     0.046072   -0.020873    0.036380  
      1.490399  7.065702  7.778322    -0.046072    0.020873    0.036380  
      1.178486  1.789068  2.037196    -0.059470    0.157342   -0.098714  
      7.544188  5.861456  7.762595     0.059470   -0.157342   -0.098714  
      5.539823  2.036194  2.037196    -0.059470   -0.157342   -0.098714  
      3.182851  5.614330  7.762595     0.059470    0.157342   -0.098714  
      3.887500  5.580352  0.479053     0.005518    0.008199    0.122924  
      4.835174  2.070172  6.204451    -0.005518   -0.008199    0.122924  
      8.248836  5.895434  0.479053     0.005518   -0.008199    0.122924  
      0.473837  1.755090  6.204451    -0.005518    0.008199    0.122924  
      2.199211  7.041830  0.443829     0.021981    0.032139    0.007682  
      6.523463  0.608693  6.169228    -0.021981   -0.032139    0.007682  
      6.560548  4.433955  0.443829     0.021981   -0.032139    0.007682  
      2.162126  3.216569  6.169228    -0.021981    0.032139    0.007682  
      4.959438  4.934854  3.060318     0.074893   -0.135926    0.035045  
      3.763236  2.715669  8.785716    -0.074893    0.135926    0.035045  
      0.598101  6.540931  3.060318     0.074893    0.135926    0.035045  
      8.124573  1.109593  8.785716    -0.074893   -0.135926    0.035045  
      4.399996  4.877379  5.220957    -0.085355   -0.004662   -0.010044  
      4.322678  2.773144 10.946356     0.085355    0.004662   -0.010044  
      0.038659  6.598406  5.220957    -0.085355    0.004662   -0.010044  
      8.684015  1.052118 10.946356     0.085355   -0.004662   -0.010044  
      2.372443  2.124064  1.739431    -0.011103    0.053107   -0.009502  
      6.350230  5.526460  7.464830     0.011103   -0.053107   -0.009502  
      6.733780  1.701198  1.739431    -0.011103   -0.053107   -0.009502  
      1.988894  5.949326  7.464830     0.011103    0.053107   -0.009502  
      2.811679  6.048306  0.951557    -0.120777   -0.101080   -0.073944  
      5.910995  1.602218  6.676955     0.120777    0.101080   -0.073944  
      7.173016  5.427480  0.951557    -0.120777    0.101080   -0.073944  
      1.549658  2.223044  6.676955     0.120777   -0.101080   -0.073944  
      4.707181  4.302981  4.136493    -0.058341   -0.065463    0.028843  
      4.015493  3.347543  9.861892     0.058341    0.065463    0.028843  
      0.345844  7.172805  4.136493    -0.058341    0.065463    0.028843  
      8.376830  0.477719  9.861892     0.058341   -0.065463    0.028843  
      2.988324  1.397349  1.170667    -0.006246    0.004611    0.007452  
      5.734350  6.253175  6.896065     0.006246   -0.004611    0.007452  
      7.349660  2.427913  1.170667    -0.006246   -0.004611    0.007452  
      1.373013  5.222611  6.896065     0.006246    0.004611    0.007452  
      2.377273  5.572050  1.853153    -0.106435   -0.093739   -0.089969  
      6.345400  2.078474  7.578551     0.106435    0.093739   -0.089969  
      6.738610  5.903736  1.853153    -0.106435    0.093739   -0.089969  
      1.984064  1.746788  7.578551     0.106435   -0.093739   -0.089969  
      4.762692  3.195889  4.114365    -0.043441   -0.020756    0.019072  
      3.959981  4.454636  9.839763     0.043441    0.020756    0.019072  
      0.401355  0.629373  4.114365    -0.043441    0.020756    0.019072  
      8.321318  7.021150  9.839763     0.043441   -0.020756    0.019072  
      0.716092  4.851590  3.463003    -0.035047    0.020013    0.019975  
      8.006581  2.798934  9.188402     0.035047   -0.020013    0.019975  
      5.077429  6.624195  3.463003    -0.035047   -0.020013    0.019975  
      3.645245  1.026328  9.188402     0.035047    0.020013    0.019975  
      0.741173  3.152472  3.130741     0.011878    0.025149   -0.009454  
      7.981501  4.498052  8.856139    -0.011878   -0.025149   -0.009454  
      5.102510  0.672790  3.130741     0.011878   -0.025149   -0.009454  
      3.620164  6.977734  8.856139    -0.011878    0.025149   -0.009454  
      1.385738  3.727029  4.604545    -0.019846    0.023723    0.008929  
      7.336936  3.923495 10.329944     0.019846   -0.023723    0.008929  
      5.747075  0.098233  4.604545    -0.019846   -0.023723    0.008929  
      2.975599  7.552291 10.329944     0.019846    0.023723    0.008929  
      7.950181  4.680417  4.997469    -0.070411   -0.054784   -0.018865  
      0.772493  2.970107 10.722868     0.070411    0.054784   -0.018865  
      3.588844  6.795369  4.997469    -0.070411    0.054784   -0.018865  
      5.133830  0.855155 10.722868     0.070411   -0.054784   -0.018865  
      8.132399  3.031491  5.173692     0.014306   -0.039407   -0.002164  
      0.590274  4.619033 10.899090    -0.014306    0.039407   -0.002164  
      3.771062  0.793771  5.173692     0.014306    0.039407   -0.002164  
      4.951611  6.856753 10.899090    -0.014306   -0.039407   -0.002164  
      0.630904  3.881737  3.882366    -0.060687    0.037834    0.007537  
      8.091770  3.768787  9.607764     0.060687   -0.037834    0.007537  
      4.992241  7.594049  3.882366    -0.060687   -0.037834    0.007537  
      3.730432  0.056475  9.607764     0.060687    0.037834    0.007537  
      8.045811  3.792551  4.477018    -0.073961   -0.193132   -0.050402  
      0.676863  3.857973 10.202416     0.073961    0.193132   -0.050402  
      3.684474  0.032711  4.477018    -0.073961    0.193132   -0.050402  
      5.038200  7.617813 10.202416     0.073961   -0.193132   -0.050402  
      4.723729  3.820327  1.265207     0.074861   -0.120035    0.035263  
      3.998945  3.830197  6.990605    -0.074861    0.120035    0.035263  
      0.362392  0.004935  1.265207     0.074861    0.120035    0.035263  
      8.360281  7.645589  6.990605    -0.074861   -0.120035    0.035263  

 213 f  =    4.183779 THz    26.287458 2PiTHz  139.555837 cm-1    17.302725 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.021715   -0.065785   -0.090108  
      5.851736  4.410083  7.778322    -0.021715   -0.065785    0.090108  
      7.232275  0.584821  2.052923    -0.021715    0.065785   -0.090108  
      1.490399  7.065702  7.778322    -0.021715    0.065785    0.090108  
      1.178486  1.789068  2.037196     0.099045   -0.202737    0.214756  
      7.544188  5.861456  7.762595     0.099045   -0.202737   -0.214756  
      5.539823  2.036194  2.037196     0.099045    0.202737    0.214756  
      3.182851  5.614330  7.762595     0.099045    0.202737   -0.214756  
      3.887500  5.580352  0.479053    -0.032760   -0.057318    0.035031  
      4.835174  2.070172  6.204451    -0.032760   -0.057318   -0.035031  
      8.248836  5.895434  0.479053    -0.032760    0.057318    0.035031  
      0.473837  1.755090  6.204451    -0.032760    0.057318   -0.035031  
      2.199211  7.041830  0.443829    -0.020102   -0.064450    0.056743  
      6.523463  0.608693  6.169228    -0.020102   -0.064450   -0.056743  
      6.560548  4.433955  0.443829    -0.020102    0.064450    0.056743  
      2.162126  3.216569  6.169228    -0.020102    0.064450   -0.056743  
      4.959438  4.934854  3.060318    -0.133088    0.029208    0.014666  
      3.763236  2.715669  8.785716    -0.133088    0.029208   -0.014666  
      0.598101  6.540931  3.060318    -0.133088   -0.029208    0.014666  
      8.124573  1.109593  8.785716    -0.133088   -0.029208   -0.014666  
      4.399996  4.877379  5.220957     0.107733    0.016914    0.070376  
      4.322678  2.773144 10.946356     0.107733    0.016914   -0.070376  
      0.038659  6.598406  5.220957     0.107733   -0.016914    0.070376  
      8.684015  1.052118 10.946356     0.107733   -0.016914   -0.070376  
      2.372443  2.124064  1.739431     0.028398   -0.106992    0.033337  
      6.350230  5.526460  7.464830     0.028398   -0.106992   -0.033337  
      6.733780  1.701198  1.739431     0.028398    0.106992    0.033337  
      1.988894  5.949326  7.464830     0.028398    0.106992   -0.033337  
      2.811679  6.048306  0.951557     0.058154    0.041403    0.137629  
      5.910995  1.602218  6.676955     0.058154    0.041403   -0.137629  
      7.173016  5.427480  0.951557     0.058154   -0.041403    0.137629  
      1.549658  2.223044  6.676955     0.058154   -0.041403   -0.137629  
      4.707181  4.302981  4.136493    -0.097890    0.014186    0.008266  
      4.015493  3.347543  9.861892    -0.097890    0.014186   -0.008266  
      0.345844  7.172805  4.136493    -0.097890   -0.014186    0.008266  
      8.376830  0.477719  9.861892    -0.097890   -0.014186   -0.008266  
      2.988324  1.397349  1.170667     0.004210   -0.025344   -0.001812  
      5.734350  6.253175  6.896065     0.004210   -0.025344    0.001812  
      7.349660  2.427913  1.170667     0.004210    0.025344   -0.001812  
      1.373013  5.222611  6.896065     0.004210    0.025344    0.001812  
      2.377273  5.572050  1.853153     0.063194    0.062848    0.088898  
      6.345400  2.078474  7.578551     0.063194    0.062848   -0.088898  
      6.738610  5.903736  1.853153     0.063194   -0.062848    0.088898  
      1.984064  1.746788  7.578551     0.063194   -0.062848   -0.088898  
      4.762692  3.195889  4.114365    -0.074393    0.002098   -0.013375  
      3.959981  4.454636  9.839763    -0.074393    0.002098    0.013375  
      0.401355  0.629373  4.114365    -0.074393   -0.002098   -0.013375  
      8.321318  7.021150  9.839763    -0.074393   -0.002098    0.013375  
      0.716092  4.851590  3.463003     0.012457    0.005530   -0.009099  
      8.006581  2.798934  9.188402     0.012457    0.005530    0.009099  
      5.077429  6.624195  3.463003     0.012457   -0.005530   -0.009099  
      3.645245  1.026328  9.188402     0.012457   -0.005530    0.009099  
      0.741173  3.152472  3.130741     0.010686   -0.002100    0.017863  
      7.981501  4.498052  8.856139     0.010686   -0.002100   -0.017863  
      5.102510  0.672790  3.130741     0.010686    0.002100    0.017863  
      3.620164  6.977734  8.856139     0.010686    0.002100   -0.017863  
      1.385738  3.727029  4.604545    -0.002370    0.016891    0.014901  
      7.336936  3.923495 10.329944    -0.002370    0.016891   -0.014901  
      5.747075  0.098233  4.604545    -0.002370   -0.016891    0.014901  
      2.975599  7.552291 10.329944    -0.002370   -0.016891   -0.014901  
      7.950181  4.680417  4.997469     0.013507    0.031632   -0.006351  
      0.772493  2.970107 10.722868     0.013507    0.031632    0.006351  
      3.588844  6.795369  4.997469     0.013507   -0.031632   -0.006351  
      5.133830  0.855155 10.722868     0.013507   -0.031632    0.006351  
      8.132399  3.031491  5.173692    -0.014234    0.031707   -0.006509  
      0.590274  4.619033 10.899090    -0.014234    0.031707    0.006509  
      3.771062  0.793771  5.173692    -0.014234   -0.031707   -0.006509  
      4.951611  6.856753 10.899090    -0.014234   -0.031707    0.006509  
      0.630904  3.881737  3.882366     0.025024    0.041454    0.009197  
      8.091770  3.768787  9.607764     0.025024    0.041454   -0.009197  
      4.992241  7.594049  3.882366     0.025024   -0.041454    0.009197  
      3.730432  0.056475  9.607764     0.025024   -0.041454   -0.009197  
      8.045811  3.792551  4.477018    -0.000453    0.116716   -0.033577  
      0.676863  3.857973 10.202416    -0.000453    0.116716    0.033577  
      3.684474  0.032711  4.477018    -0.000453   -0.116716   -0.033577  
      5.038200  7.617813 10.202416    -0.000453   -0.116716    0.033577  
      4.723729  3.820327  1.265207    -0.025419    0.007032   -0.003143  
      3.998945  3.830197  6.990605    -0.025419    0.007032    0.003143  
      0.362392  0.004935  1.265207    -0.025419   -0.007032   -0.003143  
      8.360281  7.645589  6.990605    -0.025419   -0.007032    0.003143  

 214 f  =    4.125456 THz    25.921007 2PiTHz  137.610411 cm-1    17.061523 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.020856   -0.018738   -0.019503  
      5.851736  4.410083  7.778322     0.020856   -0.018738    0.019503  
      7.232275  0.584821  2.052923    -0.020856   -0.018738    0.019503  
      1.490399  7.065702  7.778322    -0.020856   -0.018738   -0.019503  
      1.178486  1.789068  2.037196     0.140616   -0.159704    0.144875  
      7.544188  5.861456  7.762595     0.140616   -0.159704   -0.144875  
      5.539823  2.036194  2.037196    -0.140616   -0.159704   -0.144875  
      3.182851  5.614330  7.762595    -0.140616   -0.159704    0.144875  
      3.887500  5.580352  0.479053     0.143027    0.134670    0.162227  
      4.835174  2.070172  6.204451     0.143027    0.134670   -0.162227  
      8.248836  5.895434  0.479053    -0.143027    0.134670   -0.162227  
      0.473837  1.755090  6.204451    -0.143027    0.134670    0.162227  
      2.199211  7.041830  0.443829    -0.038870   -0.066944   -0.106308  
      6.523463  0.608693  6.169228    -0.038870   -0.066944    0.106308  
      6.560548  4.433955  0.443829     0.038870   -0.066944    0.106308  
      2.162126  3.216569  6.169228     0.038870   -0.066944   -0.106308  
      4.959438  4.934854  3.060318     0.103019   -0.049121    0.061566  
      3.763236  2.715669  8.785716     0.103019   -0.049121   -0.061566  
      0.598101  6.540931  3.060318    -0.103019   -0.049121   -0.061566  
      8.124573  1.109593  8.785716    -0.103019   -0.049121    0.061566  
      4.399996  4.877379  5.220957     0.130940    0.110688    0.074290  
      4.322678  2.773144 10.946356     0.130940    0.110688   -0.074290  
      0.038659  6.598406  5.220957    -0.130940    0.110688   -0.074290  
      8.684015  1.052118 10.946356    -0.130940    0.110688    0.074290  
      2.372443  2.124064  1.739431     0.083104   -0.067302    0.054629  
      6.350230  5.526460  7.464830     0.083104   -0.067302   -0.054629  
      6.733780  1.701198  1.739431    -0.083104   -0.067302   -0.054629  
      1.988894  5.949326  7.464830    -0.083104   -0.067302    0.054629  
      2.811679  6.048306  0.951557     0.016378    0.015381   -0.003786  
      5.910995  1.602218  6.676955     0.016378    0.015381    0.003786  
      7.173016  5.427480  0.951557    -0.016378    0.015381    0.003786  
      1.549658  2.223044  6.676955    -0.016378    0.015381   -0.003786  
      4.707181  4.302981  4.136493     0.047112    0.024587    0.078150  
      4.015493  3.347543  9.861892     0.047112    0.024587   -0.078150  
      0.345844  7.172805  4.136493    -0.047112    0.024587   -0.078150  
      8.376830  0.477719  9.861892    -0.047112    0.024587    0.078150  
      2.988324  1.397349  1.170667     0.031255   -0.012540    0.014587  
      5.734350  6.253175  6.896065     0.031255   -0.012540   -0.014587  
      7.349660  2.427913  1.170667    -0.031255   -0.012540   -0.014587  
      1.373013  5.222611  6.896065    -0.031255   -0.012540    0.014587  
      2.377273  5.572050  1.853153    -0.012851   -0.004240   -0.013833  
      6.345400  2.078474  7.578551    -0.012851   -0.004240    0.013833  
      6.738610  5.903736  1.853153     0.012851   -0.004240    0.013833  
      1.984064  1.746788  7.578551     0.012851   -0.004240   -0.013833  
      4.762692  3.195889  4.114365    -0.017108    0.005489    0.036988  
      3.959981  4.454636  9.839763    -0.017108    0.005489   -0.036988  
      0.401355  0.629373  4.114365     0.017108    0.005489   -0.036988  
      8.321318  7.021150  9.839763     0.017108    0.005489    0.036988  
      0.716092  4.851590  3.463003    -0.013942   -0.006154   -0.009999  
      8.006581  2.798934  9.188402    -0.013942   -0.006154    0.009999  
      5.077429  6.624195  3.463003     0.013942   -0.006154    0.009999  
      3.645245  1.026328  9.188402     0.013942   -0.006154   -0.009999  
      0.741173  3.152472  3.130741    -0.018409   -0.010949    0.008675  
      7.981501  4.498052  8.856139    -0.018409   -0.010949   -0.008675  
      5.102510  0.672790  3.130741     0.018409   -0.010949   -0.008675  
      3.620164  6.977734  8.856139     0.018409   -0.010949    0.008675  
      1.385738  3.727029  4.604545    -0.013732   -0.000870   -0.002205  
      7.336936  3.923495 10.329944    -0.013732   -0.000870    0.002205  
      5.747075  0.098233  4.604545     0.013732   -0.000870    0.002205  
      2.975599  7.552291 10.329944     0.013732   -0.000870   -0.002205  
      7.950181  4.680417  4.997469    -0.009244    0.027581   -0.013267  
      0.772493  2.970107 10.722868    -0.009244    0.027581    0.013267  
      3.588844  6.795369  4.997469     0.009244    0.027581    0.013267  
      5.133830  0.855155 10.722868     0.009244    0.027581   -0.013267  
      8.132399  3.031491  5.173692    -0.014498    0.030408    0.023798  
      0.590274  4.619033 10.899090    -0.014498    0.030408   -0.023798  
      3.771062  0.793771  5.173692     0.014498    0.030408   -0.023798  
      4.951611  6.856753 10.899090     0.014498    0.030408    0.023798  
      0.630904  3.881737  3.882366    -0.061156   -0.007898   -0.001754  
      8.091770  3.768787  9.607764    -0.061156   -0.007898    0.001754  
      4.992241  7.594049  3.882366     0.061156   -0.007898    0.001754  
      3.730432  0.056475  9.607764     0.061156   -0.007898   -0.001754  
      8.045811  3.792551  4.477018    -0.056199    0.055610    0.024115  
      0.676863  3.857973 10.202416    -0.056199    0.055610   -0.024115  
      3.684474  0.032711  4.477018     0.056199    0.055610   -0.024115  
      5.038200  7.617813 10.202416     0.056199    0.055610    0.024115  
      4.723729  3.820327  1.265207     0.032488    0.005929    0.076388  
      3.998945  3.830197  6.990605     0.032488    0.005929   -0.076388  
      0.362392  0.004935  1.265207    -0.032488    0.005929   -0.076388  
      8.360281  7.645589  6.990605    -0.032488    0.005929    0.076388  

 215 f  =    3.917863 THz    24.616660 2PiTHz  130.685844 cm-1    16.202985 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.016099   -0.015913    0.013028  
      5.851736  4.410083  7.778322    -0.016099    0.015913    0.013028  
      7.232275  0.584821  2.052923     0.016099    0.015913    0.013028  
      1.490399  7.065702  7.778322    -0.016099   -0.015913    0.013028  
      1.178486  1.789068  2.037196     0.068064   -0.090339    0.156114  
      7.544188  5.861456  7.762595    -0.068064    0.090339    0.156114  
      5.539823  2.036194  2.037196     0.068064    0.090339    0.156114  
      3.182851  5.614330  7.762595    -0.068064   -0.090339    0.156114  
      3.887500  5.580352  0.479053     0.117441    0.083895   -0.021440  
      4.835174  2.070172  6.204451    -0.117441   -0.083895   -0.021440  
      8.248836  5.895434  0.479053     0.117441   -0.083895   -0.021440  
      0.473837  1.755090  6.204451    -0.117441    0.083895   -0.021440  
      2.199211  7.041830  0.443829     0.072280    0.045157   -0.075194  
      6.523463  0.608693  6.169228    -0.072280   -0.045157   -0.075194  
      6.560548  4.433955  0.443829     0.072280   -0.045157   -0.075194  
      2.162126  3.216569  6.169228    -0.072280    0.045157   -0.075194  
      4.959438  4.934854  3.060318    -0.063963   -0.015136   -0.001205  
      3.763236  2.715669  8.785716     0.063963    0.015136   -0.001205  
      0.598101  6.540931  3.060318    -0.063963    0.015136   -0.001205  
      8.124573  1.109593  8.785716     0.063963   -0.015136   -0.001205  
      4.399996  4.877379  5.220957    -0.092817   -0.049804   -0.010079  
      4.322678  2.773144 10.946356     0.092817    0.049804   -0.010079  
      0.038659  6.598406  5.220957    -0.092817    0.049804   -0.010079  
      8.684015  1.052118 10.946356     0.092817   -0.049804   -0.010079  
      2.372443  2.124064  1.739431     0.037304   -0.045238    0.084816  
      6.350230  5.526460  7.464830    -0.037304    0.045238    0.084816  
      6.733780  1.701198  1.739431     0.037304    0.045238    0.084816  
      1.988894  5.949326  7.464830    -0.037304   -0.045238    0.084816  
      2.811679  6.048306  0.951557    -0.019437   -0.058177   -0.158543  
      5.910995  1.602218  6.676955     0.019437    0.058177   -0.158543  
      7.173016  5.427480  0.951557    -0.019437    0.058177   -0.158543  
      1.549658  2.223044  6.676955     0.019437   -0.058177   -0.158543  
      4.707181  4.302981  4.136493    -0.061908   -0.030340   -0.012900  
      4.015493  3.347543  9.861892     0.061908    0.030340   -0.012900  
      0.345844  7.172805  4.136493    -0.061908    0.030340   -0.012900  
      8.376830  0.477719  9.861892     0.061908   -0.030340   -0.012900  
      2.988324  1.397349  1.170667     0.012376   -0.014671    0.027390  
      5.734350  6.253175  6.896065    -0.012376    0.014671    0.027390  
      7.349660  2.427913  1.170667     0.012376    0.014671    0.027390  
      1.373013  5.222611  6.896065    -0.012376   -0.014671    0.027390  
      2.377273  5.572050  1.853153    -0.059780   -0.080662   -0.104921  
      6.345400  2.078474  7.578551     0.059780    0.080662   -0.104921  
      6.738610  5.903736  1.853153    -0.059780    0.080662   -0.104921  
      1.984064  1.746788  7.578551     0.059780   -0.080662   -0.104921  
      4.762692  3.195889  4.114365    -0.014236   -0.008098   -0.007716  
      3.959981  4.454636  9.839763     0.014236    0.008098   -0.007716  
      0.401355  0.629373  4.114365    -0.014236    0.008098   -0.007716  
      8.321318  7.021150  9.839763     0.014236   -0.008098   -0.007716  
      0.716092  4.851590  3.463003    -0.028480    0.018386   -0.010889  
      8.006581  2.798934  9.188402     0.028480   -0.018386   -0.010889  
      5.077429  6.624195  3.463003    -0.028480   -0.018386   -0.010889  
      3.645245  1.026328  9.188402     0.028480    0.018386   -0.010889  
      0.741173  3.152472  3.130741    -0.040532    0.010702    0.014457  
      7.981501  4.498052  8.856139     0.040532   -0.010702    0.014457  
      5.102510  0.672790  3.130741    -0.040532   -0.010702    0.014457  
      3.620164  6.977734  8.856139     0.040532    0.010702    0.014457  
      1.385738  3.727029  4.604545    -0.033796    0.027122    0.000588  
      7.336936  3.923495 10.329944     0.033796   -0.027122    0.000588  
      5.747075  0.098233  4.604545    -0.033796   -0.027122    0.000588  
      2.975599  7.552291 10.329944     0.033796    0.027122    0.000588  
      7.950181  4.680417  4.997469    -0.017207    0.057462   -0.002403  
      0.772493  2.970107 10.722868     0.017207   -0.057462   -0.002403  
      3.588844  6.795369  4.997469    -0.017207   -0.057462   -0.002403  
      5.133830  0.855155 10.722868     0.017207    0.057462   -0.002403  
      8.132399  3.031491  5.173692    -0.036466    0.057811    0.022921  
      0.590274  4.619033 10.899090     0.036466   -0.057811    0.022921  
      3.771062  0.793771  5.173692    -0.036466   -0.057811    0.022921  
      4.951611  6.856753 10.899090     0.036466    0.057811    0.022921  
      0.630904  3.881737  3.882366    -0.134414    0.086845    0.006188  
      8.091770  3.768787  9.607764     0.134414   -0.086845    0.006188  
      4.992241  7.594049  3.882366    -0.134414   -0.086845    0.006188  
      3.730432  0.056475  9.607764     0.134414    0.086845    0.006188  
      8.045811  3.792551  4.477018    -0.127055    0.176767    0.041384  
      0.676863  3.857973 10.202416     0.127055   -0.176767    0.041384  
      3.684474  0.032711  4.477018    -0.127055   -0.176767    0.041384  
      5.038200  7.617813 10.202416     0.127055    0.176767    0.041384  
      4.723729  3.820327  1.265207     0.063032    0.042690   -0.031349  
      3.998945  3.830197  6.990605    -0.063032   -0.042690   -0.031349  
      0.362392  0.004935  1.265207     0.063032   -0.042690   -0.031349  
      8.360281  7.645589  6.990605    -0.063032    0.042690   -0.031349  

 216 f  =    3.898430 THz    24.494557 2PiTHz  130.037615 cm-1    16.122615 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.038834   -0.017649    0.141181  
      5.851736  4.410083  7.778322     0.038834   -0.017649   -0.141181  
      7.232275  0.584821  2.052923     0.038834    0.017649    0.141181  
      1.490399  7.065702  7.778322     0.038834    0.017649   -0.141181  
      1.178486  1.789068  2.037196     0.009963    0.018304   -0.012877  
      7.544188  5.861456  7.762595     0.009963    0.018304    0.012877  
      5.539823  2.036194  2.037196     0.009963   -0.018304   -0.012877  
      3.182851  5.614330  7.762595     0.009963   -0.018304    0.012877  
      3.887500  5.580352  0.479053     0.051202    0.074304    0.060660  
      4.835174  2.070172  6.204451     0.051202    0.074304   -0.060660  
      8.248836  5.895434  0.479053     0.051202   -0.074304    0.060660  
      0.473837  1.755090  6.204451     0.051202   -0.074304   -0.060660  
      2.199211  7.041830  0.443829     0.022521    0.049372   -0.000647  
      6.523463  0.608693  6.169228     0.022521    0.049372    0.000647  
      6.560548  4.433955  0.443829     0.022521   -0.049372   -0.000647  
      2.162126  3.216569  6.169228     0.022521   -0.049372    0.000647  
      4.959438  4.934854  3.060318    -0.028598   -0.044042    0.018473  
      3.763236  2.715669  8.785716    -0.028598   -0.044042   -0.018473  
      0.598101  6.540931  3.060318    -0.028598    0.044042    0.018473  
      8.124573  1.109593  8.785716    -0.028598    0.044042   -0.018473  
      4.399996  4.877379  5.220957    -0.299364   -0.024159   -0.052760  
      4.322678  2.773144 10.946356    -0.299364   -0.024159    0.052760  
      0.038659  6.598406  5.220957    -0.299364    0.024159   -0.052760  
      8.684015  1.052118 10.946356    -0.299364    0.024159    0.052760  
      2.372443  2.124064  1.739431     0.039706   -0.009263    0.086347  
      6.350230  5.526460  7.464830     0.039706   -0.009263   -0.086347  
      6.733780  1.701198  1.739431     0.039706    0.009263    0.086347  
      1.988894  5.949326  7.464830     0.039706    0.009263   -0.086347  
      2.811679  6.048306  0.951557     0.049375    0.082018    0.047072  
      5.910995  1.602218  6.676955     0.049375    0.082018   -0.047072  
      7.173016  5.427480  0.951557     0.049375   -0.082018    0.047072  
      1.549658  2.223044  6.676955     0.049375   -0.082018   -0.047072  
      4.707181  4.302981  4.136493    -0.203342   -0.031819   -0.023913  
      4.015493  3.347543  9.861892    -0.203342   -0.031819    0.023913  
      0.345844  7.172805  4.136493    -0.203342    0.031819   -0.023913  
      8.376830  0.477719  9.861892    -0.203342    0.031819    0.023913  
      2.988324  1.397349  1.170667     0.020159   -0.005485    0.038895  
      5.734350  6.253175  6.896065     0.020159   -0.005485   -0.038895  
      7.349660  2.427913  1.170667     0.020159    0.005485    0.038895  
      1.373013  5.222611  6.896065     0.020159    0.005485   -0.038895  
      2.377273  5.572050  1.853153     0.022348    0.038029    0.025432  
      6.345400  2.078474  7.578551     0.022348    0.038029   -0.025432  
      6.738610  5.903736  1.853153     0.022348   -0.038029    0.025432  
      1.984064  1.746788  7.578551     0.022348   -0.038029   -0.025432  
      4.762692  3.195889  4.114365    -0.086392   -0.010381   -0.009603  
      3.959981  4.454636  9.839763    -0.086392   -0.010381    0.009603  
      0.401355  0.629373  4.114365    -0.086392    0.010381   -0.009603  
      8.321318  7.021150  9.839763    -0.086392    0.010381    0.009603  
      0.716092  4.851590  3.463003     0.028129    0.013174    0.003679  
      8.006581  2.798934  9.188402     0.028129    0.013174   -0.003679  
      5.077429  6.624195  3.463003     0.028129   -0.013174    0.003679  
      3.645245  1.026328  9.188402     0.028129   -0.013174   -0.003679  
      0.741173  3.152472  3.130741     0.026602    0.015431   -0.002249  
      7.981501  4.498052  8.856139     0.026602    0.015431    0.002249  
      5.102510  0.672790  3.130741     0.026602   -0.015431   -0.002249  
      3.620164  6.977734  8.856139     0.026602   -0.015431    0.002249  
      1.385738  3.727029  4.604545     0.033450    0.007102   -0.002328  
      7.336936  3.923495 10.329944     0.033450    0.007102    0.002328  
      5.747075  0.098233  4.604545     0.033450   -0.007102   -0.002328  
      2.975599  7.552291 10.329944     0.033450   -0.007102    0.002328  
      7.950181  4.680417  4.997469     0.031323    0.011923    0.000822  
      0.772493  2.970107 10.722868     0.031323    0.011923   -0.000822  
      3.588844  6.795369  4.997469     0.031323   -0.011923    0.000822  
      5.133830  0.855155 10.722868     0.031323   -0.011923   -0.000822  
      8.132399  3.031491  5.173692     0.037902    0.009358    0.005846  
      0.590274  4.619033 10.899090     0.037902    0.009358   -0.005846  
      3.771062  0.793771  5.173692     0.037902   -0.009358    0.005846  
      4.951611  6.856753 10.899090     0.037902   -0.009358   -0.005846  
      0.630904  3.881737  3.882366     0.118379    0.044904    0.003731  
      8.091770  3.768787  9.607764     0.118379    0.044904   -0.003731  
      4.992241  7.594049  3.882366     0.118379   -0.044904    0.003731  
      3.730432  0.056475  9.607764     0.118379   -0.044904   -0.003731  
      8.045811  3.792551  4.477018     0.130009    0.033843    0.022575  
      0.676863  3.857973 10.202416     0.130009    0.033843   -0.022575  
      3.684474  0.032711  4.477018     0.130009   -0.033843    0.022575  
      5.038200  7.617813 10.202416     0.130009   -0.033843   -0.022575  
      4.723729  3.820327  1.265207    -0.011433   -0.024044    0.007949  
      3.998945  3.830197  6.990605    -0.011433   -0.024044   -0.007949  
      0.362392  0.004935  1.265207    -0.011433    0.024044    0.007949  
      8.360281  7.645589  6.990605    -0.011433    0.024044   -0.007949  

 217 f  =    3.897352 THz    24.487785 2PiTHz  130.001664 cm-1    16.118158 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.000429   -0.076306   -0.124301  
      5.851736  4.410083  7.778322    -0.000429    0.076306   -0.124301  
      7.232275  0.584821  2.052923    -0.000429   -0.076306    0.124301  
      1.490399  7.065702  7.778322     0.000429    0.076306    0.124301  
      1.178486  1.789068  2.037196     0.030434   -0.107578   -0.030135  
      7.544188  5.861456  7.762595    -0.030434    0.107578   -0.030135  
      5.539823  2.036194  2.037196    -0.030434   -0.107578    0.030135  
      3.182851  5.614330  7.762595     0.030434    0.107578    0.030135  
      3.887500  5.580352  0.479053     0.103277   -0.034487    0.049013  
      4.835174  2.070172  6.204451    -0.103277    0.034487    0.049013  
      8.248836  5.895434  0.479053    -0.103277   -0.034487   -0.049013  
      0.473837  1.755090  6.204451     0.103277    0.034487   -0.049013  
      2.199211  7.041830  0.443829     0.003305   -0.150515    0.053065  
      6.523463  0.608693  6.169228    -0.003305    0.150515    0.053065  
      6.560548  4.433955  0.443829    -0.003305   -0.150515   -0.053065  
      2.162126  3.216569  6.169228     0.003305    0.150515   -0.053065  
      4.959438  4.934854  3.060318     0.054740   -0.018863   -0.043979  
      3.763236  2.715669  8.785716    -0.054740    0.018863   -0.043979  
      0.598101  6.540931  3.060318    -0.054740   -0.018863    0.043979  
      8.124573  1.109593  8.785716     0.054740    0.018863    0.043979  
      4.399996  4.877379  5.220957     0.005529    0.073188   -0.055419  
      4.322678  2.773144 10.946356    -0.005529   -0.073188   -0.055419  
      0.038659  6.598406  5.220957    -0.005529    0.073188    0.055419  
      8.684015  1.052118 10.946356     0.005529   -0.073188    0.055419  
      2.372443  2.124064  1.739431     0.011593   -0.085291   -0.064703  
      6.350230  5.526460  7.464830    -0.011593    0.085291   -0.064703  
      6.733780  1.701198  1.739431    -0.011593   -0.085291    0.064703  
      1.988894  5.949326  7.464830     0.011593    0.085291    0.064703  
      2.811679  6.048306  0.951557     0.122170   -0.020943    0.111022  
      5.910995  1.602218  6.676955    -0.122170    0.020943    0.111022  
      7.173016  5.427480  0.951557    -0.122170   -0.020943   -0.111022  
      1.549658  2.223044  6.676955     0.122170    0.020943   -0.111022  
      4.707181  4.302981  4.136493     0.089785    0.026394   -0.005845  
      4.015493  3.347543  9.861892    -0.089785   -0.026394   -0.005845  
      0.345844  7.172805  4.136493    -0.089785    0.026394    0.005845  
      8.376830  0.477719  9.861892     0.089785   -0.026394    0.005845  
      2.988324  1.397349  1.170667     0.003636   -0.025241   -0.017111  
      5.734350  6.253175  6.896065    -0.003636    0.025241   -0.017111  
      7.349660  2.427913  1.170667    -0.003636   -0.025241    0.017111  
      1.373013  5.222611  6.896065     0.003636    0.025241    0.017111  
      2.377273  5.572050  1.853153     0.076977    0.024204    0.067914  
      6.345400  2.078474  7.578551    -0.076977   -0.024204    0.067914  
      6.738610  5.903736  1.853153    -0.076977    0.024204   -0.067914  
      1.984064  1.746788  7.578551     0.076977   -0.024204   -0.067914  
      4.762692  3.195889  4.114365     0.057622    0.008465    0.019974  
      3.959981  4.454636  9.839763    -0.057622   -0.008465    0.019974  
      0.401355  0.629373  4.114365    -0.057622    0.008465   -0.019974  
      8.321318  7.021150  9.839763     0.057622   -0.008465   -0.019974  
      0.716092  4.851590  3.463003     0.024226    0.013444   -0.019788  
      8.006581  2.798934  9.188402    -0.024226   -0.013444   -0.019788  
      5.077429  6.624195  3.463003    -0.024226    0.013444    0.019788  
      3.645245  1.026328  9.188402     0.024226   -0.013444    0.019788  
      0.741173  3.152472  3.130741     0.017574    0.009225   -0.010965  
      7.981501  4.498052  8.856139    -0.017574   -0.009225   -0.010965  
      5.102510  0.672790  3.130741    -0.017574    0.009225    0.010965  
      3.620164  6.977734  8.856139     0.017574   -0.009225    0.010965  
      1.385738  3.727029  4.604545     0.032772    0.017035   -0.019790  
      7.336936  3.923495 10.329944    -0.032772   -0.017035   -0.019790  
      5.747075  0.098233  4.604545    -0.032772    0.017035    0.019790  
      2.975599  7.552291 10.329944     0.032772   -0.017035    0.019790  
      7.950181  4.680417  4.997469     0.050306    0.028852    0.000316  
      0.772493  2.970107 10.722868    -0.050306   -0.028852    0.000316  
      3.588844  6.795369  4.997469    -0.050306    0.028852   -0.000316  
      5.133830  0.855155 10.722868     0.050306   -0.028852   -0.000316  
      8.132399  3.031491  5.173692     0.038630    0.027501    0.003275  
      0.590274  4.619033 10.899090    -0.038630   -0.027501    0.003275  
      3.771062  0.793771  5.173692    -0.038630    0.027501   -0.003275  
      4.951611  6.856753 10.899090     0.038630   -0.027501   -0.003275  
      0.630904  3.881737  3.882366     0.106895    0.052068   -0.060012  
      8.091770  3.768787  9.607764    -0.106895   -0.052068   -0.060012  
      4.992241  7.594049  3.882366    -0.106895    0.052068    0.060012  
      3.730432  0.056475  9.607764     0.106895   -0.052068    0.060012  
      8.045811  3.792551  4.477018     0.135377    0.097809    0.006714  
      0.676863  3.857973 10.202416    -0.135377   -0.097809    0.006714  
      3.684474  0.032711  4.477018    -0.135377    0.097809   -0.006714  
      5.038200  7.617813 10.202416     0.135377   -0.097809   -0.006714  
      4.723729  3.820327  1.265207     0.021023   -0.197116   -0.062239  
      3.998945  3.830197  6.990605    -0.021023    0.197116   -0.062239  
      0.362392  0.004935  1.265207    -0.021023   -0.197116    0.062239  
      8.360281  7.645589  6.990605     0.021023    0.197116    0.062239  

 218 f  =    3.765022 THz    23.656329 2PiTHz  125.587599 cm-1    15.570883 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.078381   -0.003198   -0.019114  
      5.851736  4.410083  7.778322     0.078381    0.003198   -0.019114  
      7.232275  0.584821  2.052923    -0.078381    0.003198   -0.019114  
      1.490399  7.065702  7.778322     0.078381   -0.003198   -0.019114  
      1.178486  1.789068  2.037196    -0.034207   -0.043664    0.084430  
      7.544188  5.861456  7.762595     0.034207    0.043664    0.084430  
      5.539823  2.036194  2.037196    -0.034207    0.043664    0.084430  
      3.182851  5.614330  7.762595     0.034207   -0.043664    0.084430  
      3.887500  5.580352  0.479053    -0.024026    0.099577    0.054848  
      4.835174  2.070172  6.204451     0.024026   -0.099577    0.054848  
      8.248836  5.895434  0.479053    -0.024026   -0.099577    0.054848  
      0.473837  1.755090  6.204451     0.024026    0.099577    0.054848  
      2.199211  7.041830  0.443829    -0.114584    0.002268   -0.072596  
      6.523463  0.608693  6.169228     0.114584   -0.002268   -0.072596  
      6.560548  4.433955  0.443829    -0.114584   -0.002268   -0.072596  
      2.162126  3.216569  6.169228     0.114584    0.002268   -0.072596  
      4.959438  4.934854  3.060318    -0.037817   -0.113946    0.056359  
      3.763236  2.715669  8.785716     0.037817    0.113946    0.056359  
      0.598101  6.540931  3.060318    -0.037817    0.113946    0.056359  
      8.124573  1.109593  8.785716     0.037817   -0.113946    0.056359  
      4.399996  4.877379  5.220957     0.136871    0.019418    0.099849  
      4.322678  2.773144 10.946356    -0.136871   -0.019418    0.099849  
      0.038659  6.598406  5.220957     0.136871   -0.019418    0.099849  
      8.684015  1.052118 10.946356    -0.136871    0.019418    0.099849  
      2.372443  2.124064  1.739431    -0.037153   -0.036902    0.050518  
      6.350230  5.526460  7.464830     0.037153    0.036902    0.050518  
      6.733780  1.701198  1.739431    -0.037153    0.036902    0.050518  
      1.988894  5.949326  7.464830     0.037153   -0.036902    0.050518  
      2.811679  6.048306  0.951557    -0.085298    0.020762   -0.039394  
      5.910995  1.602218  6.676955     0.085298   -0.020762   -0.039394  
      7.173016  5.427480  0.951557    -0.085298   -0.020762   -0.039394  
      1.549658  2.223044  6.676955     0.085298    0.020762   -0.039394  
      4.707181  4.302981  4.136493    -0.083298   -0.049003    0.063550  
      4.015493  3.347543  9.861892     0.083298    0.049003    0.063550  
      0.345844  7.172805  4.136493    -0.083298    0.049003    0.063550  
      8.376830  0.477719  9.861892     0.083298   -0.049003    0.063550  
      2.988324  1.397349  1.170667    -0.005460   -0.015705    0.027350  
      5.734350  6.253175  6.896065     0.005460    0.015705    0.027350  
      7.349660  2.427913  1.170667    -0.005460    0.015705    0.027350  
      1.373013  5.222611  6.896065     0.005460   -0.015705    0.027350  
      2.377273  5.572050  1.853153    -0.040407   -0.007701   -0.025870  
      6.345400  2.078474  7.578551     0.040407    0.007701   -0.025870  
      6.738610  5.903736  1.853153    -0.040407    0.007701   -0.025870  
      1.984064  1.746788  7.578551     0.040407   -0.007701   -0.025870  
      4.762692  3.195889  4.114365    -0.090168   -0.017698    0.017311  
      3.959981  4.454636  9.839763     0.090168    0.017698    0.017311  
      0.401355  0.629373  4.114365    -0.090168    0.017698    0.017311  
      8.321318  7.021150  9.839763     0.090168   -0.017698    0.017311  
      0.716092  4.851590  3.463003     0.036856    0.022963   -0.012902  
      8.006581  2.798934  9.188402    -0.036856   -0.022963   -0.012902  
      5.077429  6.624195  3.463003     0.036856   -0.022963   -0.012902  
      3.645245  1.026328  9.188402    -0.036856    0.022963   -0.012902  
      0.741173  3.152472  3.130741     0.043693    0.021435   -0.020441  
      7.981501  4.498052  8.856139    -0.043693   -0.021435   -0.020441  
      5.102510  0.672790  3.130741     0.043693   -0.021435   -0.020441  
      3.620164  6.977734  8.856139    -0.043693    0.021435   -0.020441  
      1.385738  3.727029  4.604545     0.015641    0.017636   -0.005581  
      7.336936  3.923495 10.329944    -0.015641   -0.017636   -0.005581  
      5.747075  0.098233  4.604545     0.015641   -0.017636   -0.005581  
      2.975599  7.552291 10.329944    -0.015641    0.017636   -0.005581  
      7.950181  4.680417  4.997469     0.001387    0.009100   -0.050507  
      0.772493  2.970107 10.722868    -0.001387   -0.009100   -0.050507  
      3.588844  6.795369  4.997469     0.001387   -0.009100   -0.050507  
      5.133830  0.855155 10.722868    -0.001387    0.009100   -0.050507  
      8.132399  3.031491  5.173692     0.002668    0.014305   -0.053865  
      0.590274  4.619033 10.899090    -0.002668   -0.014305   -0.053865  
      3.771062  0.793771  5.173692     0.002668   -0.014305   -0.053865  
      4.951611  6.856753 10.899090    -0.002668    0.014305   -0.053865  
      0.630904  3.881737  3.882366     0.117261    0.078107   -0.081155  
      8.091770  3.768787  9.607764    -0.117261   -0.078107   -0.081155  
      4.992241  7.594049  3.882366     0.117261   -0.078107   -0.081155  
      3.730432  0.056475  9.607764    -0.117261    0.078107   -0.081155  
      8.045811  3.792551  4.477018     0.064081    0.052868   -0.208254  
      0.676863  3.857973 10.202416    -0.064081   -0.052868   -0.208254  
      3.684474  0.032711  4.477018     0.064081   -0.052868   -0.208254  
      5.038200  7.617813 10.202416    -0.064081    0.052868   -0.208254  
      4.723729  3.820327  1.265207    -0.140502    0.025719    0.079716  
      3.998945  3.830197  6.990605     0.140502   -0.025719    0.079716  
      0.362392  0.004935  1.265207    -0.140502   -0.025719    0.079716  
      8.360281  7.645589  6.990605     0.140502    0.025719    0.079716  

 219 f  =    3.741667 THz    23.509586 2PiTHz  124.808568 cm-1    15.474296 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.082364   -0.007030   -0.082963  
      5.851736  4.410083  7.778322     0.082364    0.007030   -0.082963  
      7.232275  0.584821  2.052923     0.082364   -0.007030    0.082963  
      1.490399  7.065702  7.778322    -0.082364    0.007030    0.082963  
      1.178486  1.789068  2.037196    -0.095415   -0.000476   -0.030470  
      7.544188  5.861456  7.762595     0.095415    0.000476   -0.030470  
      5.539823  2.036194  2.037196     0.095415   -0.000476    0.030470  
      3.182851  5.614330  7.762595    -0.095415    0.000476    0.030470  
      3.887500  5.580352  0.479053    -0.021298   -0.090696   -0.032779  
      4.835174  2.070172  6.204451     0.021298    0.090696   -0.032779  
      8.248836  5.895434  0.479053     0.021298   -0.090696    0.032779  
      0.473837  1.755090  6.204451    -0.021298    0.090696    0.032779  
      2.199211  7.041830  0.443829    -0.016660   -0.086774    0.046801  
      6.523463  0.608693  6.169228     0.016660    0.086774    0.046801  
      6.560548  4.433955  0.443829     0.016660   -0.086774   -0.046801  
      2.162126  3.216569  6.169228    -0.016660    0.086774   -0.046801  
      4.959438  4.934854  3.060318    -0.083981   -0.047361   -0.016740  
      3.763236  2.715669  8.785716     0.083981    0.047361   -0.016740  
      0.598101  6.540931  3.060318     0.083981   -0.047361    0.016740  
      8.124573  1.109593  8.785716    -0.083981    0.047361    0.016740  
      4.399996  4.877379  5.220957     0.004547    0.079536    0.010962  
      4.322678  2.773144 10.946356    -0.004547   -0.079536    0.010962  
      0.038659  6.598406  5.220957    -0.004547    0.079536   -0.010962  
      8.684015  1.052118 10.946356     0.004547   -0.079536   -0.010962  
      2.372443  2.124064  1.739431    -0.084237   -0.006583   -0.041462  
      6.350230  5.526460  7.464830     0.084237    0.006583   -0.041462  
      6.733780  1.701198  1.739431     0.084237   -0.006583    0.041462  
      1.988894  5.949326  7.464830    -0.084237    0.006583    0.041462  
      2.811679  6.048306  0.951557     0.046432   -0.025091    0.067046  
      5.910995  1.602218  6.676955    -0.046432    0.025091    0.067046  
      7.173016  5.427480  0.951557    -0.046432   -0.025091   -0.067046  
      1.549658  2.223044  6.676955     0.046432    0.025091   -0.067046  
      4.707181  4.302981  4.136493    -0.170671    0.008592   -0.009826  
      4.015493  3.347543  9.861892     0.170671   -0.008592   -0.009826  
      0.345844  7.172805  4.136493     0.170671    0.008592    0.009826  
      8.376830  0.477719  9.861892    -0.170671   -0.008592    0.009826  
      2.988324  1.397349  1.170667    -0.026285   -0.006410   -0.008902  
      5.734350  6.253175  6.896065     0.026285    0.006410   -0.008902  
      7.349660  2.427913  1.170667     0.026285   -0.006410    0.008902  
      1.373013  5.222611  6.896065    -0.026285    0.006410    0.008902  
      2.377273  5.572050  1.853153     0.047405    0.022005    0.050625  
      6.345400  2.078474  7.578551    -0.047405   -0.022005    0.050625  
      6.738610  5.903736  1.853153    -0.047405    0.022005   -0.050625  
      1.984064  1.746788  7.578551     0.047405   -0.022005   -0.050625  
      4.762692  3.195889  4.114365    -0.119604   -0.001030   -0.004183  
      3.959981  4.454636  9.839763     0.119604    0.001030   -0.004183  
      0.401355  0.629373  4.114365     0.119604   -0.001030    0.004183  
      8.321318  7.021150  9.839763    -0.119604    0.001030    0.004183  
      0.716092  4.851590  3.463003    -0.047825   -0.003155   -0.000645  
      8.006581  2.798934  9.188402     0.047825    0.003155   -0.000645  
      5.077429  6.624195  3.463003     0.047825   -0.003155    0.000645  
      3.645245  1.026328  9.188402    -0.047825    0.003155    0.000645  
      0.741173  3.152472  3.130741    -0.061699   -0.004866    0.009006  
      7.981501  4.498052  8.856139     0.061699    0.004866    0.009006  
      5.102510  0.672790  3.130741     0.061699   -0.004866   -0.009006  
      3.620164  6.977734  8.856139    -0.061699    0.004866   -0.009006  
      1.385738  3.727029  4.604545    -0.052057    0.001030    0.002457  
      7.336936  3.923495 10.329944     0.052057   -0.001030    0.002457  
      5.747075  0.098233  4.604545     0.052057    0.001030   -0.002457  
      2.975599  7.552291 10.329944    -0.052057   -0.001030   -0.002457  
      7.950181  4.680417  4.997469    -0.045201    0.022360    0.002475  
      0.772493  2.970107 10.722868     0.045201   -0.022360    0.002475  
      3.588844  6.795369  4.997469     0.045201    0.022360   -0.002475  
      5.133830  0.855155 10.722868    -0.045201   -0.022360   -0.002475  
      8.132399  3.031491  5.173692    -0.056597    0.024596    0.023433  
      0.590274  4.619033 10.899090     0.056597   -0.024596    0.023433  
      3.771062  0.793771  5.173692     0.056597    0.024596   -0.023433  
      4.951611  6.856753 10.899090    -0.056597   -0.024596   -0.023433  
      0.630904  3.881737  3.882366    -0.210350   -0.004769    0.022038  
      8.091770  3.768787  9.607764     0.210350    0.004769    0.022038  
      4.992241  7.594049  3.882366     0.210350   -0.004769   -0.022038  
      3.730432  0.056475  9.607764    -0.210350    0.004769   -0.022038  
      8.045811  3.792551  4.477018    -0.204785    0.056035    0.049313  
      0.676863  3.857973 10.202416     0.204785   -0.056035    0.049313  
      3.684474  0.032711  4.477018     0.204785    0.056035   -0.049313  
      5.038200  7.617813 10.202416    -0.204785   -0.056035   -0.049313  
      4.723729  3.820327  1.265207    -0.012071   -0.127460   -0.010061  
      3.998945  3.830197  6.990605     0.012071    0.127460   -0.010061  
      0.362392  0.004935  1.265207     0.012071   -0.127460    0.010061  
      8.360281  7.645589  6.990605    -0.012071    0.127460    0.010061  

 220 f  =    3.633454 THz    22.829663 2PiTHz  121.198965 cm-1    15.026762 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.112826    0.054577   -0.261606  
      5.851736  4.410083  7.778322    -0.112826    0.054577    0.261606  
      7.232275  0.584821  2.052923     0.112826    0.054577    0.261606  
      1.490399  7.065702  7.778322     0.112826    0.054577   -0.261606  
      1.178486  1.789068  2.037196    -0.058045   -0.007035   -0.048809  
      7.544188  5.861456  7.762595    -0.058045   -0.007035    0.048809  
      5.539823  2.036194  2.037196     0.058045   -0.007035    0.048809  
      3.182851  5.614330  7.762595     0.058045   -0.007035   -0.048809  
      3.887500  5.580352  0.479053     0.038864    0.010835   -0.045152  
      4.835174  2.070172  6.204451     0.038864    0.010835    0.045152  
      8.248836  5.895434  0.479053    -0.038864    0.010835    0.045152  
      0.473837  1.755090  6.204451    -0.038864    0.010835   -0.045152  
      2.199211  7.041830  0.443829    -0.030965   -0.065591   -0.090492  
      6.523463  0.608693  6.169228    -0.030965   -0.065591    0.090492  
      6.560548  4.433955  0.443829     0.030965   -0.065591    0.090492  
      2.162126  3.216569  6.169228     0.030965   -0.065591   -0.090492  
      4.959438  4.934854  3.060318    -0.119036   -0.065476    0.010447  
      3.763236  2.715669  8.785716    -0.119036   -0.065476   -0.010447  
      0.598101  6.540931  3.060318     0.119036   -0.065476   -0.010447  
      8.124573  1.109593  8.785716     0.119036   -0.065476    0.010447  
      4.399996  4.877379  5.220957     0.025549    0.011079    0.047830  
      4.322678  2.773144 10.946356     0.025549    0.011079   -0.047830  
      0.038659  6.598406  5.220957    -0.025549    0.011079   -0.047830  
      8.684015  1.052118 10.946356    -0.025549    0.011079    0.047830  
      2.372443  2.124064  1.739431    -0.080557    0.015066   -0.130859  
      6.350230  5.526460  7.464830    -0.080557    0.015066    0.130859  
      6.733780  1.701198  1.739431     0.080557    0.015066    0.130859  
      1.988894  5.949326  7.464830     0.080557    0.015066   -0.130859  
      2.811679  6.048306  0.951557     0.022063   -0.010723   -0.042645  
      5.910995  1.602218  6.676955     0.022063   -0.010723    0.042645  
      7.173016  5.427480  0.951557    -0.022063   -0.010723    0.042645  
      1.549658  2.223044  6.676955    -0.022063   -0.010723   -0.042645  
      4.707181  4.302981  4.136493    -0.116370   -0.027318    0.021888  
      4.015493  3.347543  9.861892    -0.116370   -0.027318   -0.021888  
      0.345844  7.172805  4.136493     0.116370   -0.027318   -0.021888  
      8.376830  0.477719  9.861892     0.116370   -0.027318    0.021888  
      2.988324  1.397349  1.170667    -0.025248   -0.000432   -0.034383  
      5.734350  6.253175  6.896065    -0.025248   -0.000432    0.034383  
      7.349660  2.427913  1.170667     0.025248   -0.000432    0.034383  
      1.373013  5.222611  6.896065     0.025248   -0.000432   -0.034383  
      2.377273  5.572050  1.853153     0.015512    0.004175   -0.004622  
      6.345400  2.078474  7.578551     0.015512    0.004175    0.004622  
      6.738610  5.903736  1.853153    -0.015512    0.004175    0.004622  
      1.984064  1.746788  7.578551    -0.015512    0.004175   -0.004622  
      4.762692  3.195889  4.114365    -0.073773   -0.010244    0.004533  
      3.959981  4.454636  9.839763    -0.073773   -0.010244   -0.004533  
      0.401355  0.629373  4.114365     0.073773   -0.010244   -0.004533  
      8.321318  7.021150  9.839763     0.073773   -0.010244    0.004533  
      0.716092  4.851590  3.463003    -0.011375   -0.009390    0.002574  
      8.006581  2.798934  9.188402    -0.011375   -0.009390   -0.002574  
      5.077429  6.624195  3.463003     0.011375   -0.009390   -0.002574  
      3.645245  1.026328  9.188402     0.011375   -0.009390    0.002574  
      0.741173  3.152472  3.130741    -0.051695   -0.008844    0.011229  
      7.981501  4.498052  8.856139    -0.051695   -0.008844   -0.011229  
      5.102510  0.672790  3.130741     0.051695   -0.008844   -0.011229  
      3.620164  6.977734  8.856139     0.051695   -0.008844    0.011229  
      1.385738  3.727029  4.604545    -0.005122   -0.017694   -0.007750  
      7.336936  3.923495 10.329944    -0.005122   -0.017694    0.007750  
      5.747075  0.098233  4.604545     0.005122   -0.017694    0.007750  
      2.975599  7.552291 10.329944     0.005122   -0.017694   -0.007750  
      7.950181  4.680417  4.997469     0.029501    0.036260    0.045816  
      0.772493  2.970107 10.722868     0.029501    0.036260   -0.045816  
      3.588844  6.795369  4.997469    -0.029501    0.036260   -0.045816  
      5.133830  0.855155 10.722868    -0.029501    0.036260    0.045816  
      8.132399  3.031491  5.173692    -0.003163    0.028413    0.050745  
      0.590274  4.619033 10.899090    -0.003163    0.028413   -0.050745  
      3.771062  0.793771  5.173692     0.003163    0.028413   -0.050745  
      4.951611  6.856753 10.899090     0.003163    0.028413    0.050745  
      0.630904  3.881737  3.882366    -0.080275   -0.020465    0.043118  
      8.091770  3.768787  9.607764    -0.080275   -0.020465   -0.043118  
      4.992241  7.594049  3.882366     0.080275   -0.020465   -0.043118  
      3.730432  0.056475  9.607764     0.080275   -0.020465    0.043118  
      8.045811  3.792551  4.477018    -0.023884    0.106816    0.192182  
      0.676863  3.857973 10.202416    -0.023884    0.106816   -0.192182  
      3.684474  0.032711  4.477018     0.023884    0.106816   -0.192182  
      5.038200  7.617813 10.202416     0.023884    0.106816    0.192182  
      4.723729  3.820327  1.265207    -0.020925   -0.043986   -0.037776  
      3.998945  3.830197  6.990605    -0.020925   -0.043986    0.037776  
      0.362392  0.004935  1.265207     0.020925   -0.043986    0.037776  
      8.360281  7.645589  6.990605     0.020925   -0.043986   -0.037776  

 221 f  =    3.570968 THz    22.437053 2PiTHz  119.114666 cm-1    14.768342 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.055541    0.023589    0.105620  
      5.851736  4.410083  7.778322     0.055541   -0.023589    0.105620  
      7.232275  0.584821  2.052923    -0.055541   -0.023589    0.105620  
      1.490399  7.065702  7.778322     0.055541    0.023589    0.105620  
      1.178486  1.789068  2.037196    -0.065630    0.021067    0.003105  
      7.544188  5.861456  7.762595     0.065630   -0.021067    0.003105  
      5.539823  2.036194  2.037196    -0.065630   -0.021067    0.003105  
      3.182851  5.614330  7.762595     0.065630    0.021067    0.003105  
      3.887500  5.580352  0.479053     0.038358    0.056110   -0.001334  
      4.835174  2.070172  6.204451    -0.038358   -0.056110   -0.001334  
      8.248836  5.895434  0.479053     0.038358   -0.056110   -0.001334  
      0.473837  1.755090  6.204451    -0.038358    0.056110   -0.001334  
      2.199211  7.041830  0.443829     0.033955    0.062063   -0.016765  
      6.523463  0.608693  6.169228    -0.033955   -0.062063   -0.016765  
      6.560548  4.433955  0.443829     0.033955   -0.062063   -0.016765  
      2.162126  3.216569  6.169228    -0.033955    0.062063   -0.016765  
      4.959438  4.934854  3.060318     0.003546    0.054710   -0.008938  
      3.763236  2.715669  8.785716    -0.003546   -0.054710   -0.008938  
      0.598101  6.540931  3.060318     0.003546   -0.054710   -0.008938  
      8.124573  1.109593  8.785716    -0.003546    0.054710   -0.008938  
      4.399996  4.877379  5.220957     0.197263    0.035857    0.043479  
      4.322678  2.773144 10.946356    -0.197263   -0.035857    0.043479  
      0.038659  6.598406  5.220957     0.197263   -0.035857    0.043479  
      8.684015  1.052118 10.946356    -0.197263    0.035857    0.043479  
      2.372443  2.124064  1.739431    -0.040906    0.025731    0.058730  
      6.350230  5.526460  7.464830     0.040906   -0.025731    0.058730  
      6.733780  1.701198  1.739431    -0.040906   -0.025731    0.058730  
      1.988894  5.949326  7.464830     0.040906    0.025731    0.058730  
      2.811679  6.048306  0.951557     0.043680    0.072457    0.008032  
      5.910995  1.602218  6.676955    -0.043680   -0.072457    0.008032  
      7.173016  5.427480  0.951557     0.043680   -0.072457    0.008032  
      1.549658  2.223044  6.676955    -0.043680    0.072457    0.008032  
      4.707181  4.302981  4.136493     0.154074    0.041317    0.026752  
      4.015493  3.347543  9.861892    -0.154074   -0.041317    0.026752  
      0.345844  7.172805  4.136493     0.154074   -0.041317    0.026752  
      8.376830  0.477719  9.861892    -0.154074    0.041317    0.026752  
      2.988324  1.397349  1.170667    -0.006921    0.009183    0.020239  
      5.734350  6.253175  6.896065     0.006921   -0.009183    0.020239  
      7.349660  2.427913  1.170667    -0.006921   -0.009183    0.020239  
      1.373013  5.222611  6.896065     0.006921    0.009183    0.020239  
      2.377273  5.572050  1.853153     0.018858    0.030349    0.010788  
      6.345400  2.078474  7.578551    -0.018858   -0.030349    0.010788  
      6.738610  5.903736  1.853153     0.018858   -0.030349    0.010788  
      1.984064  1.746788  7.578551    -0.018858    0.030349    0.010788  
      4.762692  3.195889  4.114365     0.077427    0.013577    0.012116  
      3.959981  4.454636  9.839763    -0.077427   -0.013577    0.012116  
      0.401355  0.629373  4.114365     0.077427   -0.013577    0.012116  
      8.321318  7.021150  9.839763    -0.077427    0.013577    0.012116  
      0.716092  4.851590  3.463003    -0.045040   -0.013988   -0.008857  
      8.006581  2.798934  9.188402     0.045040    0.013988   -0.008857  
      5.077429  6.624195  3.463003    -0.045040    0.013988   -0.008857  
      3.645245  1.026328  9.188402     0.045040   -0.013988   -0.008857  
      0.741173  3.152472  3.130741    -0.038978   -0.015635   -0.008155  
      7.981501  4.498052  8.856139     0.038978    0.015635   -0.008155  
      5.102510  0.672790  3.130741    -0.038978    0.015635   -0.008155  
      3.620164  6.977734  8.856139     0.038978   -0.015635   -0.008155  
      1.385738  3.727029  4.604545    -0.056068   -0.008592   -0.002723  
      7.336936  3.923495 10.329944     0.056068    0.008592   -0.002723  
      5.747075  0.098233  4.604545    -0.056068    0.008592   -0.002723  
      2.975599  7.552291 10.329944     0.056068   -0.008592   -0.002723  
      7.950181  4.680417  4.997469    -0.065297   -0.022401   -0.022649  
      0.772493  2.970107 10.722868     0.065297    0.022401   -0.022649  
      3.588844  6.795369  4.997469    -0.065297    0.022401   -0.022649  
      5.133830  0.855155 10.722868     0.065297   -0.022401   -0.022649  
      8.132399  3.031491  5.173692    -0.065405   -0.017578   -0.026924  
      0.590274  4.619033 10.899090     0.065405    0.017578   -0.026924  
      3.771062  0.793771  5.173692    -0.065405    0.017578   -0.026924  
      4.951611  6.856753 10.899090     0.065405   -0.017578   -0.026924  
      0.630904  3.881737  3.882366    -0.189484   -0.054115   -0.036495  
      8.091770  3.768787  9.607764     0.189484    0.054115   -0.036495  
      4.992241  7.594049  3.882366    -0.189484    0.054115   -0.036495  
      3.730432  0.056475  9.607764     0.189484   -0.054115   -0.036495  
      8.045811  3.792551  4.477018    -0.220721   -0.068337   -0.104857  
      0.676863  3.857973 10.202416     0.220721    0.068337   -0.104857  
      3.684474  0.032711  4.477018    -0.220721    0.068337   -0.104857  
      5.038200  7.617813 10.202416     0.220721   -0.068337   -0.104857  
      4.723729  3.820327  1.265207    -0.072346    0.010304    0.009786  
      3.998945  3.830197  6.990605     0.072346   -0.010304    0.009786  
      0.362392  0.004935  1.265207    -0.072346   -0.010304    0.009786  
      8.360281  7.645589  6.990605     0.072346    0.010304    0.009786  

 222 f  =    3.496370 THz    21.968338 2PiTHz  116.626331 cm-1    14.459827 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.031304    0.045550    0.068275  
      5.851736  4.410083  7.778322    -0.031304    0.045550   -0.068275  
      7.232275  0.584821  2.052923     0.031304    0.045550   -0.068275  
      1.490399  7.065702  7.778322     0.031304    0.045550    0.068275  
      1.178486  1.789068  2.037196    -0.013188    0.016163    0.094606  
      7.544188  5.861456  7.762595    -0.013188    0.016163   -0.094606  
      5.539823  2.036194  2.037196     0.013188    0.016163   -0.094606  
      3.182851  5.614330  7.762595     0.013188    0.016163    0.094606  
      3.887500  5.580352  0.479053    -0.073926   -0.012302   -0.077433  
      4.835174  2.070172  6.204451    -0.073926   -0.012302    0.077433  
      8.248836  5.895434  0.479053     0.073926   -0.012302    0.077433  
      0.473837  1.755090  6.204451     0.073926   -0.012302   -0.077433  
      2.199211  7.041830  0.443829     0.044792    0.126191   -0.025135  
      6.523463  0.608693  6.169228     0.044792    0.126191    0.025135  
      6.560548  4.433955  0.443829    -0.044792    0.126191    0.025135  
      2.162126  3.216569  6.169228    -0.044792    0.126191   -0.025135  
      4.959438  4.934854  3.060318     0.014181   -0.026701   -0.012407  
      3.763236  2.715669  8.785716     0.014181   -0.026701    0.012407  
      0.598101  6.540931  3.060318    -0.014181   -0.026701    0.012407  
      8.124573  1.109593  8.785716    -0.014181   -0.026701   -0.012407  
      4.399996  4.877379  5.220957     0.073990   -0.011945    0.004045  
      4.322678  2.773144 10.946356     0.073990   -0.011945   -0.004045  
      0.038659  6.598406  5.220957    -0.073990   -0.011945   -0.004045  
      8.684015  1.052118 10.946356    -0.073990   -0.011945    0.004045  
      2.372443  2.124064  1.739431    -0.022855    0.039663    0.056590  
      6.350230  5.526460  7.464830    -0.022855    0.039663   -0.056590  
      6.733780  1.701198  1.739431     0.022855    0.039663   -0.056590  
      1.988894  5.949326  7.464830     0.022855    0.039663    0.056590  
      2.811679  6.048306  0.951557    -0.082032   -0.012609   -0.108416  
      5.910995  1.602218  6.676955    -0.082032   -0.012609    0.108416  
      7.173016  5.427480  0.951557     0.082032   -0.012609    0.108416  
      1.549658  2.223044  6.676955     0.082032   -0.012609   -0.108416  
      4.707181  4.302981  4.136493    -0.065733   -0.020523   -0.027374  
      4.015493  3.347543  9.861892    -0.065733   -0.020523    0.027374  
      0.345844  7.172805  4.136493     0.065733   -0.020523    0.027374  
      8.376830  0.477719  9.861892     0.065733   -0.020523   -0.027374  
      2.988324  1.397349  1.170667    -0.008276    0.015859    0.008766  
      5.734350  6.253175  6.896065    -0.008276    0.015859   -0.008766  
      7.349660  2.427913  1.170667     0.008276    0.015859   -0.008766  
      1.373013  5.222611  6.896065     0.008276    0.015859    0.008766  
      2.377273  5.572050  1.853153    -0.061739   -0.035679   -0.066207  
      6.345400  2.078474  7.578551    -0.061739   -0.035679    0.066207  
      6.738610  5.903736  1.853153     0.061739   -0.035679    0.066207  
      1.984064  1.746788  7.578551     0.061739   -0.035679   -0.066207  
      4.762692  3.195889  4.114365    -0.073378   -0.008343   -0.019971  
      3.959981  4.454636  9.839763    -0.073378   -0.008343    0.019971  
      0.401355  0.629373  4.114365     0.073378   -0.008343    0.019971  
      8.321318  7.021150  9.839763     0.073378   -0.008343   -0.019971  
      0.716092  4.851590  3.463003    -0.062761   -0.006365    0.008708  
      8.006581  2.798934  9.188402    -0.062761   -0.006365   -0.008708  
      5.077429  6.624195  3.463003     0.062761   -0.006365   -0.008708  
      3.645245  1.026328  9.188402     0.062761   -0.006365    0.008708  
      0.741173  3.152472  3.130741    -0.037980   -0.008667    0.016730  
      7.981501  4.498052  8.856139    -0.037980   -0.008667   -0.016730  
      5.102510  0.672790  3.130741     0.037980   -0.008667   -0.016730  
      3.620164  6.977734  8.856139     0.037980   -0.008667    0.016730  
      1.385738  3.727029  4.604545    -0.063174    0.010367    0.020790  
      7.336936  3.923495 10.329944    -0.063174    0.010367   -0.020790  
      5.747075  0.098233  4.604545     0.063174    0.010367   -0.020790  
      2.975599  7.552291 10.329944     0.063174    0.010367    0.020790  
      7.950181  4.680417  4.997469    -0.084196   -0.026887   -0.005252  
      0.772493  2.970107 10.722868    -0.084196   -0.026887    0.005252  
      3.588844  6.795369  4.997469     0.084196   -0.026887    0.005252  
      5.133830  0.855155 10.722868     0.084196   -0.026887   -0.005252  
      8.132399  3.031491  5.173692    -0.064257   -0.021483   -0.004109  
      0.590274  4.619033 10.899090    -0.064257   -0.021483    0.004109  
      3.771062  0.793771  5.173692     0.064257   -0.021483    0.004109  
      4.951611  6.856753 10.899090     0.064257   -0.021483   -0.004109  
      0.630904  3.881737  3.882366    -0.220775   -0.022786    0.044050  
      8.091770  3.768787  9.607764    -0.220775   -0.022786   -0.044050  
      4.992241  7.594049  3.882366     0.220775   -0.022786   -0.044050  
      3.730432  0.056475  9.607764     0.220775   -0.022786    0.044050  
      8.045811  3.792551  4.477018    -0.249232   -0.090383   -0.023580  
      0.676863  3.857973 10.202416    -0.249232   -0.090383    0.023580  
      3.684474  0.032711  4.477018     0.249232   -0.090383    0.023580  
      5.038200  7.617813 10.202416     0.249232   -0.090383   -0.023580  
      4.723729  3.820327  1.265207    -0.060886    0.042970   -0.021131  
      3.998945  3.830197  6.990605    -0.060886    0.042970    0.021131  
      0.362392  0.004935  1.265207     0.060886    0.042970    0.021131  
      8.360281  7.645589  6.990605     0.060886    0.042970   -0.021131  

 223 f  =    3.337044 THz    20.967264 2PiTHz  111.311795 cm-1    13.800909 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.034476   -0.014834   -0.181785  
      5.851736  4.410083  7.778322    -0.034476   -0.014834    0.181785  
      7.232275  0.584821  2.052923    -0.034476    0.014834   -0.181785  
      1.490399  7.065702  7.778322    -0.034476    0.014834    0.181785  
      1.178486  1.789068  2.037196     0.042521   -0.093777   -0.037358  
      7.544188  5.861456  7.762595     0.042521   -0.093777    0.037358  
      5.539823  2.036194  2.037196     0.042521    0.093777   -0.037358  
      3.182851  5.614330  7.762595     0.042521    0.093777    0.037358  
      3.887500  5.580352  0.479053    -0.009523    0.018937   -0.114017  
      4.835174  2.070172  6.204451    -0.009523    0.018937    0.114017  
      8.248836  5.895434  0.479053    -0.009523   -0.018937   -0.114017  
      0.473837  1.755090  6.204451    -0.009523   -0.018937    0.114017  
      2.199211  7.041830  0.443829    -0.053284   -0.028856   -0.174373  
      6.523463  0.608693  6.169228    -0.053284   -0.028856    0.174373  
      6.560548  4.433955  0.443829    -0.053284    0.028856   -0.174373  
      2.162126  3.216569  6.169228    -0.053284    0.028856    0.174373  
      4.959438  4.934854  3.060318    -0.079593    0.004171    0.005223  
      3.763236  2.715669  8.785716    -0.079593    0.004171   -0.005223  
      0.598101  6.540931  3.060318    -0.079593   -0.004171    0.005223  
      8.124573  1.109593  8.785716    -0.079593   -0.004171   -0.005223  
      4.399996  4.877379  5.220957    -0.013754   -0.022738    0.027558  
      4.322678  2.773144 10.946356    -0.013754   -0.022738   -0.027558  
      0.038659  6.598406  5.220957    -0.013754    0.022738    0.027558  
      8.684015  1.052118 10.946356    -0.013754    0.022738   -0.027558  
      2.372443  2.124064  1.739431     0.013699   -0.052518   -0.086294  
      6.350230  5.526460  7.464830     0.013699   -0.052518    0.086294  
      6.733780  1.701198  1.739431     0.013699    0.052518   -0.086294  
      1.988894  5.949326  7.464830     0.013699    0.052518    0.086294  
      2.811679  6.048306  0.951557    -0.077141   -0.058915   -0.180823  
      5.910995  1.602218  6.676955    -0.077141   -0.058915    0.180823  
      7.173016  5.427480  0.951557    -0.077141    0.058915   -0.180823  
      1.549658  2.223044  6.676955    -0.077141    0.058915    0.180823  
      4.707181  4.302981  4.136493    -0.091168   -0.008461   -0.007523  
      4.015493  3.347543  9.861892    -0.091168   -0.008461    0.007523  
      0.345844  7.172805  4.136493    -0.091168    0.008461   -0.007523  
      8.376830  0.477719  9.861892    -0.091168    0.008461    0.007523  
      2.988324  1.397349  1.170667     0.008962   -0.015918   -0.018196  
      5.734350  6.253175  6.896065     0.008962   -0.015918    0.018196  
      7.349660  2.427913  1.170667     0.008962    0.015918   -0.018196  
      1.373013  5.222611  6.896065     0.008962    0.015918    0.018196  
      2.377273  5.572050  1.853153    -0.049804   -0.047931   -0.081212  
      6.345400  2.078474  7.578551    -0.049804   -0.047931    0.081212  
      6.738610  5.903736  1.853153    -0.049804    0.047931   -0.081212  
      1.984064  1.746788  7.578551    -0.049804    0.047931    0.081212  
      4.762692  3.195889  4.114365    -0.052234   -0.003923   -0.012371  
      3.959981  4.454636  9.839763    -0.052234   -0.003923    0.012371  
      0.401355  0.629373  4.114365    -0.052234    0.003923   -0.012371  
      8.321318  7.021150  9.839763    -0.052234    0.003923    0.012371  
      0.716092  4.851590  3.463003     0.028895   -0.006323    0.016478  
      8.006581  2.798934  9.188402     0.028895   -0.006323   -0.016478  
      5.077429  6.624195  3.463003     0.028895    0.006323    0.016478  
      3.645245  1.026328  9.188402     0.028895    0.006323   -0.016478  
      0.741173  3.152472  3.130741     0.036235   -0.002363    0.013643  
      7.981501  4.498052  8.856139     0.036235   -0.002363   -0.013643  
      5.102510  0.672790  3.130741     0.036235    0.002363    0.013643  
      3.620164  6.977734  8.856139     0.036235    0.002363   -0.013643  
      1.385738  3.727029  4.604545     0.034197   -0.005362    0.018451  
      7.336936  3.923495 10.329944     0.034197   -0.005362   -0.018451  
      5.747075  0.098233  4.604545     0.034197    0.005362    0.018451  
      2.975599  7.552291 10.329944     0.034197    0.005362   -0.018451  
      7.950181  4.680417  4.997469     0.031205   -0.011526    0.014768  
      0.772493  2.970107 10.722868     0.031205   -0.011526   -0.014768  
      3.588844  6.795369  4.997469     0.031205    0.011526    0.014768  
      5.133830  0.855155 10.722868     0.031205    0.011526   -0.014768  
      8.132399  3.031491  5.173692     0.040409   -0.011684    0.018406  
      0.590274  4.619033 10.899090     0.040409   -0.011684   -0.018406  
      3.771062  0.793771  5.173692     0.040409    0.011684    0.018406  
      4.951611  6.856753 10.899090     0.040409    0.011684   -0.018406  
      0.630904  3.881737  3.882366     0.134534   -0.024127    0.060772  
      8.091770  3.768787  9.607764     0.134534   -0.024127   -0.060772  
      4.992241  7.594049  3.882366     0.134534    0.024127    0.060772  
      3.730432  0.056475  9.607764     0.134534    0.024127   -0.060772  
      8.045811  3.792551  4.477018     0.137717   -0.046374    0.065242  
      0.676863  3.857973 10.202416     0.137717   -0.046374   -0.065242  
      3.684474  0.032711  4.477018     0.137717    0.046374    0.065242  
      5.038200  7.617813 10.202416     0.137717    0.046374   -0.065242  
      4.723729  3.820327  1.265207    -0.021287    0.054671   -0.116092  
      3.998945  3.830197  6.990605    -0.021287    0.054671    0.116092  
      0.362392  0.004935  1.265207    -0.021287   -0.054671   -0.116092  
      8.360281  7.645589  6.990605    -0.021287   -0.054671    0.116092  

 224 f  =    3.251327 THz    20.428688 2PiTHz  108.452579 cm-1    13.446411 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.037518    0.056523   -0.006842  
      5.851736  4.410083  7.778322    -0.037518    0.056523    0.006842  
      7.232275  0.584821  2.052923     0.037518    0.056523    0.006842  
      1.490399  7.065702  7.778322     0.037518    0.056523   -0.006842  
      1.178486  1.789068  2.037196     0.012177   -0.007244    0.116280  
      7.544188  5.861456  7.762595     0.012177   -0.007244   -0.116280  
      5.539823  2.036194  2.037196    -0.012177   -0.007244   -0.116280  
      3.182851  5.614330  7.762595    -0.012177   -0.007244    0.116280  
      3.887500  5.580352  0.479053     0.099542    0.070826    0.082780  
      4.835174  2.070172  6.204451     0.099542    0.070826   -0.082780  
      8.248836  5.895434  0.479053    -0.099542    0.070826   -0.082780  
      0.473837  1.755090  6.204451    -0.099542    0.070826    0.082780  
      2.199211  7.041830  0.443829     0.067419    0.025613    0.144441  
      6.523463  0.608693  6.169228     0.067419    0.025613   -0.144441  
      6.560548  4.433955  0.443829    -0.067419    0.025613   -0.144441  
      2.162126  3.216569  6.169228    -0.067419    0.025613    0.144441  
      4.959438  4.934854  3.060318    -0.018870   -0.068337    0.033447  
      3.763236  2.715669  8.785716    -0.018870   -0.068337   -0.033447  
      0.598101  6.540931  3.060318     0.018870   -0.068337   -0.033447  
      8.124573  1.109593  8.785716     0.018870   -0.068337    0.033447  
      4.399996  4.877379  5.220957    -0.161484   -0.039077    0.000109  
      4.322678  2.773144 10.946356    -0.161484   -0.039077   -0.000109  
      0.038659  6.598406  5.220957     0.161484   -0.039077   -0.000109  
      8.684015  1.052118 10.946356     0.161484   -0.039077    0.000109  
      2.372443  2.124064  1.739431    -0.021616    0.037805    0.018112  
      6.350230  5.526460  7.464830    -0.021616    0.037805   -0.018112  
      6.733780  1.701198  1.739431     0.021616    0.037805   -0.018112  
      1.988894  5.949326  7.464830     0.021616    0.037805    0.018112  
      2.811679  6.048306  0.951557     0.160059    0.119247    0.186636  
      5.910995  1.602218  6.676955     0.160059    0.119247   -0.186636  
      7.173016  5.427480  0.951557    -0.160059    0.119247   -0.186636  
      1.549658  2.223044  6.676955    -0.160059    0.119247    0.186636  
      4.707181  4.302981  4.136493    -0.132721   -0.046570    0.006147  
      4.015493  3.347543  9.861892    -0.132721   -0.046570   -0.006147  
      0.345844  7.172805  4.136493     0.132721   -0.046570   -0.006147  
      8.376830  0.477719  9.861892     0.132721   -0.046570    0.006147  
      2.988324  1.397349  1.170667    -0.011305    0.018583   -0.009485  
      5.734350  6.253175  6.896065    -0.011305    0.018583    0.009485  
      7.349660  2.427913  1.170667     0.011305    0.018583    0.009485  
      1.373013  5.222611  6.896065     0.011305    0.018583   -0.009485  
      2.377273  5.572050  1.853153     0.094808    0.076606    0.099063  
      6.345400  2.078474  7.578551     0.094808    0.076606   -0.099063  
      6.738610  5.903736  1.853153    -0.094808    0.076606   -0.099063  
      1.984064  1.746788  7.578551    -0.094808    0.076606    0.099063  
      4.762692  3.195889  4.114365    -0.064755   -0.014593   -0.000025  
      3.959981  4.454636  9.839763    -0.064755   -0.014593    0.000025  
      0.401355  0.629373  4.114365     0.064755   -0.014593    0.000025  
      8.321318  7.021150  9.839763     0.064755   -0.014593   -0.000025  
      0.716092  4.851590  3.463003    -0.004388   -0.017153    0.000142  
      8.006581  2.798934  9.188402    -0.004388   -0.017153   -0.000142  
      5.077429  6.624195  3.463003     0.004388   -0.017153   -0.000142  
      3.645245  1.026328  9.188402     0.004388   -0.017153    0.000142  
      0.741173  3.152472  3.130741     0.003596   -0.019148    0.012701  
      7.981501  4.498052  8.856139     0.003596   -0.019148   -0.012701  
      5.102510  0.672790  3.130741    -0.003596   -0.019148   -0.012701  
      3.620164  6.977734  8.856139    -0.003596   -0.019148    0.012701  
      1.385738  3.727029  4.604545    -0.017017   -0.006076    0.017239  
      7.336936  3.923495 10.329944    -0.017017   -0.006076   -0.017239  
      5.747075  0.098233  4.604545     0.017017   -0.006076   -0.017239  
      2.975599  7.552291 10.329944     0.017017   -0.006076    0.017239  
      7.950181  4.680417  4.997469    -0.025918   -0.013198   -0.015628  
      0.772493  2.970107 10.722868    -0.025918   -0.013198    0.015628  
      3.588844  6.795369  4.997469     0.025918   -0.013198    0.015628  
      5.133830  0.855155 10.722868     0.025918   -0.013198   -0.015628  
      8.132399  3.031491  5.173692    -0.026381   -0.010630   -0.010890  
      0.590274  4.619033 10.899090    -0.026381   -0.010630    0.010890  
      3.771062  0.793771  5.173692     0.026381   -0.010630    0.010890  
      4.951611  6.856753 10.899090     0.026381   -0.010630   -0.010890  
      0.630904  3.881737  3.882366    -0.029809   -0.049738    0.025975  
      8.091770  3.768787  9.607764    -0.029809   -0.049738   -0.025975  
      4.992241  7.594049  3.882366     0.029809   -0.049738   -0.025975  
      3.730432  0.056475  9.607764     0.029809   -0.049738    0.025975  
      8.045811  3.792551  4.477018    -0.065135   -0.048166   -0.052326  
      0.676863  3.857973 10.202416    -0.065135   -0.048166    0.052326  
      3.684474  0.032711  4.477018     0.065135   -0.048166    0.052326  
      5.038200  7.617813 10.202416     0.065135   -0.048166   -0.052326  
      4.723729  3.820327  1.265207    -0.041382   -0.014245   -0.070227  
      3.998945  3.830197  6.990605    -0.041382   -0.014245    0.070227  
      0.362392  0.004935  1.265207     0.041382   -0.014245    0.070227  
      8.360281  7.645589  6.990605     0.041382   -0.014245   -0.070227  

 225 f  =    3.108411 THz    19.530725 2PiTHz  103.685440 cm-1    12.855361 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.005875   -0.129420    0.111713  
      5.851736  4.410083  7.778322    -0.005875    0.129420    0.111713  
      7.232275  0.584821  2.052923    -0.005875   -0.129420   -0.111713  
      1.490399  7.065702  7.778322     0.005875    0.129420   -0.111713  
      1.178486  1.789068  2.037196     0.017973   -0.144602    0.040850  
      7.544188  5.861456  7.762595    -0.017973    0.144602    0.040850  
      5.539823  2.036194  2.037196    -0.017973   -0.144602   -0.040850  
      3.182851  5.614330  7.762595     0.017973    0.144602   -0.040850  
      3.887500  5.580352  0.479053     0.045089   -0.031082    0.020794  
      4.835174  2.070172  6.204451    -0.045089    0.031082    0.020794  
      8.248836  5.895434  0.479053    -0.045089   -0.031082   -0.020794  
      0.473837  1.755090  6.204451     0.045089    0.031082   -0.020794  
      2.199211  7.041830  0.443829    -0.015139   -0.089752   -0.139675  
      6.523463  0.608693  6.169228     0.015139    0.089752   -0.139675  
      6.560548  4.433955  0.443829     0.015139   -0.089752    0.139675  
      2.162126  3.216569  6.169228    -0.015139    0.089752    0.139675  
      4.959438  4.934854  3.060318    -0.021157   -0.115351    0.051975  
      3.763236  2.715669  8.785716     0.021157    0.115351    0.051975  
      0.598101  6.540931  3.060318     0.021157   -0.115351   -0.051975  
      8.124573  1.109593  8.785716    -0.021157    0.115351   -0.051975  
      4.399996  4.877379  5.220957     0.007479    0.007028    0.058317  
      4.322678  2.773144 10.946356    -0.007479   -0.007028    0.058317  
      0.038659  6.598406  5.220957    -0.007479    0.007028   -0.058317  
      8.684015  1.052118 10.946356     0.007479   -0.007028   -0.058317  
      2.372443  2.124064  1.739431     0.021471   -0.112568    0.069578  
      6.350230  5.526460  7.464830    -0.021471    0.112568    0.069578  
      6.733780  1.701198  1.739431    -0.021471   -0.112568   -0.069578  
      1.988894  5.949326  7.464830     0.021471    0.112568   -0.069578  
      2.811679  6.048306  0.951557    -0.065088   -0.116425   -0.131062  
      5.910995  1.602218  6.676955     0.065088    0.116425   -0.131062  
      7.173016  5.427480  0.951557     0.065088   -0.116425    0.131062  
      1.549658  2.223044  6.676955    -0.065088    0.116425    0.131062  
      4.707181  4.302981  4.136493    -0.039508   -0.050809    0.068087  
      4.015493  3.347543  9.861892     0.039508    0.050809    0.068087  
      0.345844  7.172805  4.136493     0.039508   -0.050809   -0.068087  
      8.376830  0.477719  9.861892    -0.039508    0.050809   -0.068087  
      2.988324  1.397349  1.170667     0.011478   -0.028133    0.020143  
      5.734350  6.253175  6.896065    -0.011478    0.028133    0.020143  
      7.349660  2.427913  1.170667    -0.011478   -0.028133   -0.020143  
      1.373013  5.222611  6.896065     0.011478    0.028133   -0.020143  
      2.377273  5.572050  1.853153    -0.062454   -0.069222   -0.077104  
      6.345400  2.078474  7.578551     0.062454    0.069222   -0.077104  
      6.738610  5.903736  1.853153     0.062454   -0.069222    0.077104  
      1.984064  1.746788  7.578551    -0.062454    0.069222    0.077104  
      4.762692  3.195889  4.114365    -0.029613   -0.015792    0.031224  
      3.959981  4.454636  9.839763     0.029613    0.015792    0.031224  
      0.401355  0.629373  4.114365     0.029613   -0.015792   -0.031224  
      8.321318  7.021150  9.839763    -0.029613    0.015792   -0.031224  
      0.716092  4.851590  3.463003     0.007007   -0.020828    0.009875  
      8.006581  2.798934  9.188402    -0.007007    0.020828    0.009875  
      5.077429  6.624195  3.463003    -0.007007   -0.020828   -0.009875  
      3.645245  1.026328  9.188402     0.007007    0.020828   -0.009875  
      0.741173  3.152472  3.130741    -0.007612   -0.021907    0.026462  
      7.981501  4.498052  8.856139     0.007612    0.021907    0.026462  
      5.102510  0.672790  3.130741     0.007612   -0.021907   -0.026462  
      3.620164  6.977734  8.856139    -0.007612    0.021907   -0.026462  
      1.385738  3.727029  4.604545     0.008205   -0.015018    0.016201  
      7.336936  3.923495 10.329944    -0.008205    0.015018    0.016201  
      5.747075  0.098233  4.604545    -0.008205   -0.015018   -0.016201  
      2.975599  7.552291 10.329944     0.008205    0.015018   -0.016201  
      7.950181  4.680417  4.997469     0.023113    0.008600    0.028187  
      0.772493  2.970107 10.722868    -0.023113   -0.008600    0.028187  
      3.588844  6.795369  4.997469    -0.023113    0.008600   -0.028187  
      5.133830  0.855155 10.722868     0.023113   -0.008600   -0.028187  
      8.132399  3.031491  5.173692     0.005068    0.003514    0.033757  
      0.590274  4.619033 10.899090    -0.005068   -0.003514    0.033757  
      3.771062  0.793771  5.173692    -0.005068    0.003514   -0.033757  
      4.951611  6.856753 10.899090     0.005068   -0.003514   -0.033757  
      0.630904  3.881737  3.882366     0.012004   -0.060941    0.078754  
      8.091770  3.768787  9.607764    -0.012004    0.060941    0.078754  
      4.992241  7.594049  3.882366    -0.012004   -0.060941   -0.078754  
      3.730432  0.056475  9.607764     0.012004    0.060941   -0.078754  
      8.045811  3.792551  4.477018     0.028101    0.012699    0.125746  
      0.676863  3.857973 10.202416    -0.028101   -0.012699    0.125746  
      3.684474  0.032711  4.477018    -0.028101    0.012699   -0.125746  
      5.038200  7.617813 10.202416     0.028101   -0.012699   -0.125746  
      4.723729  3.820327  1.265207    -0.019043   -0.114250    0.147200  
      3.998945  3.830197  6.990605     0.019043    0.114250    0.147200  
      0.362392  0.004935  1.265207     0.019043   -0.114250   -0.147200  
      8.360281  7.645589  6.990605    -0.019043    0.114250   -0.147200  

 226 f  =    3.083910 THz    19.376780 2PiTHz  102.868174 cm-1    12.754033 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.026157   -0.065526    0.098669  
      5.851736  4.410083  7.778322     0.026157   -0.065526   -0.098669  
      7.232275  0.584821  2.052923    -0.026157   -0.065526   -0.098669  
      1.490399  7.065702  7.778322    -0.026157   -0.065526    0.098669  
      1.178486  1.789068  2.037196     0.032602   -0.071119    0.127308  
      7.544188  5.861456  7.762595     0.032602   -0.071119   -0.127308  
      5.539823  2.036194  2.037196    -0.032602   -0.071119   -0.127308  
      3.182851  5.614330  7.762595    -0.032602   -0.071119    0.127308  
      3.887500  5.580352  0.479053     0.032053   -0.027948   -0.090397  
      4.835174  2.070172  6.204451     0.032053   -0.027948    0.090397  
      8.248836  5.895434  0.479053    -0.032053   -0.027948    0.090397  
      0.473837  1.755090  6.204451    -0.032053   -0.027948   -0.090397  
      2.199211  7.041830  0.443829     0.007707   -0.049317   -0.078018  
      6.523463  0.608693  6.169228     0.007707   -0.049317    0.078018  
      6.560548  4.433955  0.443829    -0.007707   -0.049317    0.078018  
      2.162126  3.216569  6.169228    -0.007707   -0.049317   -0.078018  
      4.959438  4.934854  3.060318    -0.172847    0.038361    0.028570  
      3.763236  2.715669  8.785716    -0.172847    0.038361   -0.028570  
      0.598101  6.540931  3.060318     0.172847    0.038361   -0.028570  
      8.124573  1.109593  8.785716     0.172847    0.038361    0.028570  
      4.399996  4.877379  5.220957    -0.214895    0.021097    0.018034  
      4.322678  2.773144 10.946356    -0.214895    0.021097   -0.018034  
      0.038659  6.598406  5.220957     0.214895    0.021097   -0.018034  
      8.684015  1.052118 10.946356     0.214895    0.021097    0.018034  
      2.372443  2.124064  1.739431     0.030452   -0.069094    0.113442  
      6.350230  5.526460  7.464830     0.030452   -0.069094   -0.113442  
      6.733780  1.701198  1.739431    -0.030452   -0.069094   -0.113442  
      1.988894  5.949326  7.464830    -0.030452   -0.069094    0.113442  
      2.811679  6.048306  0.951557    -0.009815   -0.075221   -0.112959  
      5.910995  1.602218  6.676955    -0.009815   -0.075221    0.112959  
      7.173016  5.427480  0.951557     0.009815   -0.075221    0.112959  
      1.549658  2.223044  6.676955     0.009815   -0.075221   -0.112959  
      4.707181  4.302981  4.136493    -0.162997    0.027151    0.016790  
      4.015493  3.347543  9.861892    -0.162997    0.027151   -0.016790  
      0.345844  7.172805  4.136493     0.162997    0.027151   -0.016790  
      8.376830  0.477719  9.861892     0.162997    0.027151    0.016790  
      2.988324  1.397349  1.170667     0.010885   -0.023483    0.039544  
      5.734350  6.253175  6.896065     0.010885   -0.023483   -0.039544  
      7.349660  2.427913  1.170667    -0.010885   -0.023483   -0.039544  
      1.373013  5.222611  6.896065    -0.010885   -0.023483    0.039544  
      2.377273  5.572050  1.853153    -0.017550   -0.044907   -0.051729  
      6.345400  2.078474  7.578551    -0.017550   -0.044907    0.051729  
      6.738610  5.903736  1.853153     0.017550   -0.044907    0.051729  
      1.984064  1.746788  7.578551     0.017550   -0.044907   -0.051729  
      4.762692  3.195889  4.114365    -0.041651    0.007629    0.005340  
      3.959981  4.454636  9.839763    -0.041651    0.007629   -0.005340  
      0.401355  0.629373  4.114365     0.041651    0.007629   -0.005340  
      8.321318  7.021150  9.839763     0.041651    0.007629    0.005340  
      0.716092  4.851590  3.463003     0.029547    0.008511   -0.011150  
      8.006581  2.798934  9.188402     0.029547    0.008511    0.011150  
      5.077429  6.624195  3.463003    -0.029547    0.008511    0.011150  
      3.645245  1.026328  9.188402    -0.029547    0.008511   -0.011150  
      0.741173  3.152472  3.130741     0.003482    0.004715    0.000625  
      7.981501  4.498052  8.856139     0.003482    0.004715   -0.000625  
      5.102510  0.672790  3.130741    -0.003482    0.004715   -0.000625  
      3.620164  6.977734  8.856139    -0.003482    0.004715    0.000625  
      1.385738  3.727029  4.604545     0.003709    0.003750   -0.000565  
      7.336936  3.923495 10.329944     0.003709    0.003750    0.000565  
      5.747075  0.098233  4.604545    -0.003709    0.003750    0.000565  
      2.975599  7.552291 10.329944    -0.003709    0.003750   -0.000565  
      7.950181  4.680417  4.997469     0.026759    0.037181   -0.005901  
      0.772493  2.970107 10.722868     0.026759    0.037181    0.005901  
      3.588844  6.795369  4.997469    -0.026759    0.037181    0.005901  
      5.133830  0.855155 10.722868    -0.026759    0.037181   -0.005901  
      8.132399  3.031491  5.173692    -0.018071    0.031842   -0.021956  
      0.590274  4.619033 10.899090    -0.018071    0.031842    0.021956  
      3.771062  0.793771  5.173692     0.018071    0.031842    0.021956  
      4.951611  6.856753 10.899090     0.018071    0.031842   -0.021956  
      0.630904  3.881737  3.882366     0.039390    0.047672   -0.024858  
      8.091770  3.768787  9.607764     0.039390    0.047672    0.024858  
      4.992241  7.594049  3.882366    -0.039390    0.047672    0.024858  
      3.730432  0.056475  9.607764    -0.039390    0.047672   -0.024858  
      8.045811  3.792551  4.477018     0.019910    0.150215   -0.055863  
      0.676863  3.857973 10.202416     0.019910    0.150215    0.055863  
      3.684474  0.032711  4.477018    -0.019910    0.150215    0.055863  
      5.038200  7.617813 10.202416    -0.019910    0.150215   -0.055863  
      4.723729  3.820327  1.265207    -0.067841   -0.033316   -0.015281  
      3.998945  3.830197  6.990605    -0.067841   -0.033316    0.015281  
      0.362392  0.004935  1.265207     0.067841   -0.033316    0.015281  
      8.360281  7.645589  6.990605     0.067841   -0.033316   -0.015281  

 227 f  =    2.949222 THz    18.530505 2PiTHz   98.375438 cm-1    12.197004 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.167518   -0.062756    0.181292  
      5.851736  4.410083  7.778322    -0.167518    0.062756    0.181292  
      7.232275  0.584821  2.052923     0.167518    0.062756    0.181292  
      1.490399  7.065702  7.778322    -0.167518   -0.062756    0.181292  
      1.178486  1.789068  2.037196     0.106276    0.014525   -0.058199  
      7.544188  5.861456  7.762595    -0.106276   -0.014525   -0.058199  
      5.539823  2.036194  2.037196     0.106276   -0.014525   -0.058199  
      3.182851  5.614330  7.762595    -0.106276    0.014525   -0.058199  
      3.887500  5.580352  0.479053     0.002333    0.004443    0.016854  
      4.835174  2.070172  6.204451    -0.002333   -0.004443    0.016854  
      8.248836  5.895434  0.479053     0.002333   -0.004443    0.016854  
      0.473837  1.755090  6.204451    -0.002333    0.004443    0.016854  
      2.199211  7.041830  0.443829    -0.017219   -0.016220   -0.051967  
      6.523463  0.608693  6.169228     0.017219    0.016220   -0.051967  
      6.560548  4.433955  0.443829    -0.017219    0.016220   -0.051967  
      2.162126  3.216569  6.169228     0.017219   -0.016220   -0.051967  
      4.959438  4.934854  3.060318     0.175651   -0.026982   -0.012402  
      3.763236  2.715669  8.785716    -0.175651    0.026982   -0.012402  
      0.598101  6.540931  3.060318     0.175651    0.026982   -0.012402  
      8.124573  1.109593  8.785716    -0.175651   -0.026982   -0.012402  
      4.399996  4.877379  5.220957     0.173113   -0.026913   -0.010090  
      4.322678  2.773144 10.946356    -0.173113    0.026913   -0.010090  
      0.038659  6.598406  5.220957     0.173113    0.026913   -0.010090  
      8.684015  1.052118 10.946356    -0.173113   -0.026913   -0.010090  
      2.372443  2.124064  1.739431     0.132096   -0.027907    0.074138  
      6.350230  5.526460  7.464830    -0.132096    0.027907    0.074138  
      6.733780  1.701198  1.739431     0.132096    0.027907    0.074138  
      1.988894  5.949326  7.464830    -0.132096   -0.027907    0.074138  
      2.811679  6.048306  0.951557    -0.044142   -0.037387   -0.052221  
      5.910995  1.602218  6.676955     0.044142    0.037387   -0.052221  
      7.173016  5.427480  0.951557    -0.044142    0.037387   -0.052221  
      1.549658  2.223044  6.676955     0.044142   -0.037387   -0.052221  
      4.707181  4.302981  4.136493     0.177198   -0.021367   -0.003706  
      4.015493  3.347543  9.861892    -0.177198    0.021367   -0.003706  
      0.345844  7.172805  4.136493     0.177198    0.021367   -0.003706  
      8.376830  0.477719  9.861892    -0.177198   -0.021367   -0.003706  
      2.988324  1.397349  1.170667     0.044327   -0.009721    0.030458  
      5.734350  6.253175  6.896065    -0.044327    0.009721    0.030458  
      7.349660  2.427913  1.170667     0.044327    0.009721    0.030458  
      1.373013  5.222611  6.896065    -0.044327   -0.009721    0.030458  
      2.377273  5.572050  1.853153    -0.032769   -0.027448   -0.033544  
      6.345400  2.078474  7.578551     0.032769    0.027448   -0.033544  
      6.738610  5.903736  1.853153    -0.032769    0.027448   -0.033544  
      1.984064  1.746788  7.578551     0.032769   -0.027448   -0.033544  
      4.762692  3.195889  4.114365     0.061325   -0.005395    0.001405  
      3.959981  4.454636  9.839763    -0.061325    0.005395    0.001405  
      0.401355  0.629373  4.114365     0.061325    0.005395    0.001405  
      8.321318  7.021150  9.839763    -0.061325   -0.005395    0.001405  
      0.716092  4.851590  3.463003     0.024270    0.010810   -0.007747  
      8.006581  2.798934  9.188402    -0.024270   -0.010810   -0.007747  
      5.077429  6.624195  3.463003     0.024270   -0.010810   -0.007747  
      3.645245  1.026328  9.188402    -0.024270    0.010810   -0.007747  
      0.741173  3.152472  3.130741     0.011680    0.010347   -0.008605  
      7.981501  4.498052  8.856139    -0.011680   -0.010347   -0.008605  
      5.102510  0.672790  3.130741     0.011680   -0.010347   -0.008605  
      3.620164  6.977734  8.856139    -0.011680    0.010347   -0.008605  
      1.385738  3.727029  4.604545     0.023129    0.005123   -0.012885  
      7.336936  3.923495 10.329944    -0.023129   -0.005123   -0.012885  
      5.747075  0.098233  4.604545     0.023129   -0.005123   -0.012885  
      2.975599  7.552291 10.329944    -0.023129    0.005123   -0.012885  
      7.950181  4.680417  4.997469     0.036536    0.020882    0.004356  
      0.772493  2.970107 10.722868    -0.036536   -0.020882    0.004356  
      3.588844  6.795369  4.997469     0.036536   -0.020882    0.004356  
      5.133830  0.855155 10.722868    -0.036536    0.020882    0.004356  
      8.132399  3.031491  5.173692     0.026143    0.018868    0.003136  
      0.590274  4.619033 10.899090    -0.026143   -0.018868    0.003136  
      3.771062  0.793771  5.173692     0.026143   -0.018868    0.003136  
      4.951611  6.856753 10.899090    -0.026143    0.018868    0.003136  
      0.630904  3.881737  3.882366     0.074738    0.038628   -0.031056  
      8.091770  3.768787  9.607764    -0.074738   -0.038628   -0.031056  
      4.992241  7.594049  3.882366     0.074738   -0.038628   -0.031056  
      3.730432  0.056475  9.607764    -0.074738    0.038628   -0.031056  
      8.045811  3.792551  4.477018     0.093649    0.074012    0.014296  
      0.676863  3.857973 10.202416    -0.093649   -0.074012    0.014296  
      3.684474  0.032711  4.477018     0.093649   -0.074012    0.014296  
      5.038200  7.617813 10.202416    -0.093649    0.074012    0.014296  
      4.723729  3.820327  1.265207     0.065937   -0.018401   -0.030199  
      3.998945  3.830197  6.990605    -0.065937    0.018401   -0.030199  
      0.362392  0.004935  1.265207     0.065937    0.018401   -0.030199  
      8.360281  7.645589  6.990605    -0.065937   -0.018401   -0.030199  

 228 f  =    2.914767 THz    18.314021 2PiTHz   97.226157 cm-1    12.054512 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.001221   -0.003997   -0.029403  
      5.851736  4.410083  7.778322    -0.001221   -0.003997    0.029403  
      7.232275  0.584821  2.052923    -0.001221    0.003997   -0.029403  
      1.490399  7.065702  7.778322    -0.001221    0.003997    0.029403  
      1.178486  1.789068  2.037196    -0.049551    0.067982   -0.050451  
      7.544188  5.861456  7.762595    -0.049551    0.067982    0.050451  
      5.539823  2.036194  2.037196    -0.049551   -0.067982   -0.050451  
      3.182851  5.614330  7.762595    -0.049551   -0.067982    0.050451  
      3.887500  5.580352  0.479053    -0.101037   -0.111451    0.012652  
      4.835174  2.070172  6.204451    -0.101037   -0.111451   -0.012652  
      8.248836  5.895434  0.479053    -0.101037    0.111451    0.012652  
      0.473837  1.755090  6.204451    -0.101037    0.111451   -0.012652  
      2.199211  7.041830  0.443829    -0.044882   -0.051999   -0.003354  
      6.523463  0.608693  6.169228    -0.044882   -0.051999    0.003354  
      6.560548  4.433955  0.443829    -0.044882    0.051999   -0.003354  
      2.162126  3.216569  6.169228    -0.044882    0.051999    0.003354  
      4.959438  4.934854  3.060318     0.085733   -0.173330    0.006782  
      3.763236  2.715669  8.785716     0.085733   -0.173330   -0.006782  
      0.598101  6.540931  3.060318     0.085733    0.173330    0.006782  
      8.124573  1.109593  8.785716     0.085733    0.173330   -0.006782  
      4.399996  4.877379  5.220957     0.043290   -0.120080   -0.006182  
      4.322678  2.773144 10.946356     0.043290   -0.120080    0.006182  
      0.038659  6.598406  5.220957     0.043290    0.120080   -0.006182  
      8.684015  1.052118 10.946356     0.043290    0.120080    0.006182  
      2.372443  2.124064  1.739431    -0.026627    0.009181   -0.025044  
      6.350230  5.526460  7.464830    -0.026627    0.009181    0.025044  
      6.733780  1.701198  1.739431    -0.026627   -0.009181   -0.025044  
      1.988894  5.949326  7.464830    -0.026627   -0.009181    0.025044  
      2.811679  6.048306  0.951557    -0.076340   -0.064489    0.003515  
      5.910995  1.602218  6.676955    -0.076340   -0.064489   -0.003515  
      7.173016  5.427480  0.951557    -0.076340    0.064489    0.003515  
      1.549658  2.223044  6.676955    -0.076340    0.064489   -0.003515  
      4.707181  4.302981  4.136493     0.022546   -0.130176    0.003297  
      4.015493  3.347543  9.861892     0.022546   -0.130176   -0.003297  
      0.345844  7.172805  4.136493     0.022546    0.130176    0.003297  
      8.376830  0.477719  9.861892     0.022546    0.130176   -0.003297  
      2.988324  1.397349  1.170667    -0.010235   -0.004818   -0.000635  
      5.734350  6.253175  6.896065    -0.010235   -0.004818    0.000635  
      7.349660  2.427913  1.170667    -0.010235    0.004818   -0.000635  
      1.373013  5.222611  6.896065    -0.010235    0.004818    0.000635  
      2.377273  5.572050  1.853153    -0.027610   -0.014807   -0.000113  
      6.345400  2.078474  7.578551    -0.027610   -0.014807    0.000113  
      6.738610  5.903736  1.853153    -0.027610    0.014807   -0.000113  
      1.984064  1.746788  7.578551    -0.027610    0.014807    0.000113  
      4.762692  3.195889  4.114365    -0.012440   -0.038533    0.003562  
      3.959981  4.454636  9.839763    -0.012440   -0.038533   -0.003562  
      0.401355  0.629373  4.114365    -0.012440    0.038533    0.003562  
      8.321318  7.021150  9.839763    -0.012440    0.038533   -0.003562  
      0.716092  4.851590  3.463003     0.038440    0.040109   -0.012298  
      8.006581  2.798934  9.188402     0.038440    0.040109    0.012298  
      5.077429  6.624195  3.463003     0.038440   -0.040109   -0.012298  
      3.645245  1.026328  9.188402     0.038440   -0.040109    0.012298  
      0.741173  3.152472  3.130741     0.018770    0.040101   -0.018307  
      7.981501  4.498052  8.856139     0.018770    0.040101    0.018307  
      5.102510  0.672790  3.130741     0.018770   -0.040101   -0.018307  
      3.620164  6.977734  8.856139     0.018770   -0.040101    0.018307  
      1.385738  3.727029  4.604545     0.012793    0.025728   -0.009589  
      7.336936  3.923495 10.329944     0.012793    0.025728    0.009589  
      5.747075  0.098233  4.604545     0.012793   -0.025728   -0.009589  
      2.975599  7.552291 10.329944     0.012793   -0.025728    0.009589  
      7.950181  4.680417  4.997469     0.022575    0.057212   -0.032579  
      0.772493  2.970107 10.722868     0.022575    0.057212    0.032579  
      3.588844  6.795369  4.997469     0.022575   -0.057212   -0.032579  
      5.133830  0.855155 10.722868     0.022575   -0.057212    0.032579  
      8.132399  3.031491  5.173692    -0.003396    0.055228   -0.032967  
      0.590274  4.619033 10.899090    -0.003396    0.055228    0.032967  
      3.771062  0.793771  5.173692    -0.003396   -0.055228   -0.032967  
      4.951611  6.856753 10.899090    -0.003396   -0.055228    0.032967  
      0.630904  3.881737  3.882366     0.087229    0.147696   -0.067134  
      8.091770  3.768787  9.607764     0.087229    0.147696    0.067134  
      4.992241  7.594049  3.882366     0.087229   -0.147696   -0.067134  
      3.730432  0.056475  9.607764     0.087229   -0.147696    0.067134  
      8.045811  3.792551  4.477018     0.059027    0.212609   -0.124510  
      0.676863  3.857973 10.202416     0.059027    0.212609    0.124510  
      3.684474  0.032711  4.477018     0.059027   -0.212609   -0.124510  
      5.038200  7.617813 10.202416     0.059027   -0.212609    0.124510  
      4.723729  3.820327  1.265207    -0.014095   -0.106111   -0.039211  
      3.998945  3.830197  6.990605    -0.014095   -0.106111    0.039211  
      0.362392  0.004935  1.265207    -0.014095    0.106111   -0.039211  
      8.360281  7.645589  6.990605    -0.014095    0.106111    0.039211  

 229 f  =    2.758616 THz    17.332895 2PiTHz   92.017518 cm-1    11.408722 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.019435   -0.025919   -0.036292  
      5.851736  4.410083  7.778322    -0.019435    0.025919   -0.036292  
      7.232275  0.584821  2.052923    -0.019435   -0.025919    0.036292  
      1.490399  7.065702  7.778322     0.019435    0.025919    0.036292  
      1.178486  1.789068  2.037196     0.058518   -0.071015    0.168455  
      7.544188  5.861456  7.762595    -0.058518    0.071015    0.168455  
      5.539823  2.036194  2.037196    -0.058518   -0.071015   -0.168455  
      3.182851  5.614330  7.762595     0.058518    0.071015   -0.168455  
      3.887500  5.580352  0.479053    -0.114316   -0.102696   -0.187033  
      4.835174  2.070172  6.204451     0.114316    0.102696   -0.187033  
      8.248836  5.895434  0.479053     0.114316   -0.102696    0.187033  
      0.473837  1.755090  6.204451    -0.114316    0.102696    0.187033  
      2.199211  7.041830  0.443829    -0.025063    0.002232   -0.028741  
      6.523463  0.608693  6.169228     0.025063   -0.002232   -0.028741  
      6.560548  4.433955  0.443829     0.025063    0.002232    0.028741  
      2.162126  3.216569  6.169228    -0.025063   -0.002232    0.028741  
      4.959438  4.934854  3.060318    -0.012091    0.034449   -0.147351  
      3.763236  2.715669  8.785716     0.012091   -0.034449   -0.147351  
      0.598101  6.540931  3.060318     0.012091    0.034449    0.147351  
      8.124573  1.109593  8.785716    -0.012091   -0.034449    0.147351  
      4.399996  4.877379  5.220957     0.009543   -0.010788   -0.144240  
      4.322678  2.773144 10.946356    -0.009543    0.010788   -0.144240  
      0.038659  6.598406  5.220957    -0.009543   -0.010788    0.144240  
      8.684015  1.052118 10.946356     0.009543    0.010788    0.144240  
      2.372443  2.124064  1.739431     0.017893   -0.041947    0.037968  
      6.350230  5.526460  7.464830    -0.017893    0.041947    0.037968  
      6.733780  1.701198  1.739431    -0.017893   -0.041947   -0.037968  
      1.988894  5.949326  7.464830     0.017893    0.041947   -0.037968  
      2.811679  6.048306  0.951557    -0.067862   -0.068769   -0.110637  
      5.910995  1.602218  6.676955     0.067862    0.068769   -0.110637  
      7.173016  5.427480  0.951557     0.067862   -0.068769    0.110637  
      1.549658  2.223044  6.676955    -0.067862    0.068769    0.110637  
      4.707181  4.302981  4.136493     0.001565    0.009739   -0.134791  
      4.015493  3.347543  9.861892    -0.001565   -0.009739   -0.134791  
      0.345844  7.172805  4.136493    -0.001565    0.009739    0.134791  
      8.376830  0.477719  9.861892     0.001565   -0.009739    0.134791  
      2.988324  1.397349  1.170667    -0.003256   -0.012052    0.001491  
      5.734350  6.253175  6.896065     0.003256    0.012052    0.001491  
      7.349660  2.427913  1.170667     0.003256   -0.012052   -0.001491  
      1.373013  5.222611  6.896065    -0.003256    0.012052   -0.001491  
      2.377273  5.572050  1.853153    -0.022934   -0.034205   -0.040536  
      6.345400  2.078474  7.578551     0.022934    0.034205   -0.040536  
      6.738610  5.903736  1.853153     0.022934   -0.034205    0.040536  
      1.984064  1.746788  7.578551    -0.022934    0.034205    0.040536  
      4.762692  3.195889  4.114365     0.002580    0.003205   -0.045266  
      3.959981  4.454636  9.839763    -0.002580   -0.003205   -0.045266  
      0.401355  0.629373  4.114365    -0.002580    0.003205    0.045266  
      8.321318  7.021150  9.839763     0.002580   -0.003205    0.045266  
      0.716092  4.851590  3.463003     0.010325    0.002488    0.014867  
      8.006581  2.798934  9.188402    -0.010325   -0.002488    0.014867  
      5.077429  6.624195  3.463003    -0.010325    0.002488   -0.014867  
      3.645245  1.026328  9.188402     0.010325   -0.002488   -0.014867  
      0.741173  3.152472  3.130741     0.013264   -0.000254    0.014479  
      7.981501  4.498052  8.856139    -0.013264    0.000254    0.014479  
      5.102510  0.672790  3.130741    -0.013264   -0.000254   -0.014479  
      3.620164  6.977734  8.856139     0.013264    0.000254   -0.014479  
      1.385738  3.727029  4.604545    -0.003986   -0.000207    0.021510  
      7.336936  3.923495 10.329944     0.003986    0.000207    0.021510  
      5.747075  0.098233  4.604545     0.003986   -0.000207   -0.021510  
      2.975599  7.552291 10.329944    -0.003986    0.000207   -0.021510  
      7.950181  4.680417  4.997469    -0.009330    0.004061   -0.007792  
      0.772493  2.970107 10.722868     0.009330   -0.004061   -0.007792  
      3.588844  6.795369  4.997469     0.009330    0.004061    0.007792  
      5.133830  0.855155 10.722868    -0.009330   -0.004061    0.007792  
      8.132399  3.031491  5.173692    -0.011618    0.006524   -0.000294  
      0.590274  4.619033 10.899090     0.011618   -0.006524   -0.000294  
      3.771062  0.793771  5.173692     0.011618    0.006524    0.000294  
      4.951611  6.856753 10.899090    -0.011618   -0.006524    0.000294  
      0.630904  3.881737  3.882366     0.018430    0.006581    0.043251  
      8.091770  3.768787  9.607764    -0.018430   -0.006581    0.043251  
      4.992241  7.594049  3.882366    -0.018430    0.006581   -0.043251  
      3.730432  0.056475  9.607764     0.018430   -0.006581   -0.043251  
      8.045811  3.792551  4.477018    -0.012189    0.011569   -0.019668  
      0.676863  3.857973 10.202416     0.012189   -0.011569   -0.019668  
      3.684474  0.032711  4.477018     0.012189    0.011569    0.019668  
      5.038200  7.617813 10.202416    -0.012189   -0.011569    0.019668  
      4.723729  3.820327  1.265207    -0.042717   -0.038434   -0.223574  
      3.998945  3.830197  6.990605     0.042717    0.038434   -0.223574  
      0.362392  0.004935  1.265207     0.042717   -0.038434    0.223574  
      8.360281  7.645589  6.990605    -0.042717    0.038434    0.223574  

 230 f  =    2.696300 THz    16.941352 2PiTHz   89.938881 cm-1    11.151004 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.094899   -0.078585    0.210765  
      5.851736  4.410083  7.778322     0.094899   -0.078585   -0.210765  
      7.232275  0.584821  2.052923     0.094899    0.078585    0.210765  
      1.490399  7.065702  7.778322     0.094899    0.078585   -0.210765  
      1.178486  1.789068  2.037196     0.085686   -0.070904    0.161457  
      7.544188  5.861456  7.762595     0.085686   -0.070904   -0.161457  
      5.539823  2.036194  2.037196     0.085686    0.070904    0.161457  
      3.182851  5.614330  7.762595     0.085686    0.070904   -0.161457  
      3.887500  5.580352  0.479053    -0.094845   -0.076314   -0.060442  
      4.835174  2.070172  6.204451    -0.094845   -0.076314    0.060442  
      8.248836  5.895434  0.479053    -0.094845    0.076314   -0.060442  
      0.473837  1.755090  6.204451    -0.094845    0.076314    0.060442  
      2.199211  7.041830  0.443829    -0.059751   -0.033464   -0.079152  
      6.523463  0.608693  6.169228    -0.059751   -0.033464    0.079152  
      6.560548  4.433955  0.443829    -0.059751    0.033464   -0.079152  
      2.162126  3.216569  6.169228    -0.059751    0.033464    0.079152  
      4.959438  4.934854  3.060318     0.036488    0.049878   -0.034944  
      3.763236  2.715669  8.785716     0.036488    0.049878    0.034944  
      0.598101  6.540931  3.060318     0.036488   -0.049878   -0.034944  
      8.124573  1.109593  8.785716     0.036488   -0.049878    0.034944  
      4.399996  4.877379  5.220957    -0.046565   -0.053256   -0.061681  
      4.322678  2.773144 10.946356    -0.046565   -0.053256    0.061681  
      0.038659  6.598406  5.220957    -0.046565    0.053256   -0.061681  
      8.684015  1.052118 10.946356    -0.046565    0.053256    0.061681  
      2.372443  2.124064  1.739431     0.075115   -0.057252    0.152476  
      6.350230  5.526460  7.464830     0.075115   -0.057252   -0.152476  
      6.733780  1.701198  1.739431     0.075115    0.057252    0.152476  
      1.988894  5.949326  7.464830     0.075115    0.057252   -0.152476  
      2.811679  6.048306  0.951557    -0.116676   -0.091307   -0.109514  
      5.910995  1.602218  6.676955    -0.116676   -0.091307    0.109514  
      7.173016  5.427480  0.951557    -0.116676    0.091307   -0.109514  
      1.549658  2.223044  6.676955    -0.116676    0.091307    0.109514  
      4.707181  4.302981  4.136493     0.074805    0.000320   -0.043121  
      4.015493  3.347543  9.861892     0.074805    0.000320    0.043121  
      0.345844  7.172805  4.136493     0.074805   -0.000320   -0.043121  
      8.376830  0.477719  9.861892     0.074805   -0.000320    0.043121  
      2.988324  1.397349  1.170667     0.019686   -0.012704    0.036367  
      5.734350  6.253175  6.896065     0.019686   -0.012704   -0.036367  
      7.349660  2.427913  1.170667     0.019686    0.012704    0.036367  
      1.373013  5.222611  6.896065     0.019686    0.012704   -0.036367  
      2.377273  5.572050  1.853153    -0.060750   -0.049891   -0.056654  
      6.345400  2.078474  7.578551    -0.060750   -0.049891    0.056654  
      6.738610  5.903736  1.853153    -0.060750    0.049891   -0.056654  
      1.984064  1.746788  7.578551    -0.060750    0.049891    0.056654  
      4.762692  3.195889  4.114365     0.063236    0.002553   -0.014945  
      3.959981  4.454636  9.839763     0.063236    0.002553    0.014945  
      0.401355  0.629373  4.114365     0.063236   -0.002553   -0.014945  
      8.321318  7.021150  9.839763     0.063236   -0.002553    0.014945  
      0.716092  4.851590  3.463003    -0.005076   -0.007103    0.004834  
      8.006581  2.798934  9.188402    -0.005076   -0.007103   -0.004834  
      5.077429  6.624195  3.463003    -0.005076    0.007103    0.004834  
      3.645245  1.026328  9.188402    -0.005076    0.007103   -0.004834  
      0.741173  3.152472  3.130741    -0.011859   -0.011031    0.023990  
      7.981501  4.498052  8.856139    -0.011859   -0.011031   -0.023990  
      5.102510  0.672790  3.130741    -0.011859    0.011031    0.023990  
      3.620164  6.977734  8.856139    -0.011859    0.011031   -0.023990  
      1.385738  3.727029  4.604545    -0.008251   -0.000028    0.014779  
      7.336936  3.923495 10.329944    -0.008251   -0.000028   -0.014779  
      5.747075  0.098233  4.604545    -0.008251    0.000028    0.014779  
      2.975599  7.552291 10.329944    -0.008251    0.000028   -0.014779  
      7.950181  4.680417  4.997469     0.000754    0.020281    0.011464  
      0.772493  2.970107 10.722868     0.000754    0.020281   -0.011464  
      3.588844  6.795369  4.997469     0.000754   -0.020281    0.011464  
      5.133830  0.855155 10.722868     0.000754   -0.020281   -0.011464  
      8.132399  3.031491  5.173692    -0.015573    0.017939    0.023957  
      0.590274  4.619033 10.899090    -0.015573    0.017939   -0.023957  
      3.771062  0.793771  5.173692    -0.015573   -0.017939    0.023957  
      4.951611  6.856753 10.899090    -0.015573   -0.017939   -0.023957  
      0.630904  3.881737  3.882366    -0.035743   -0.008262    0.058921  
      8.091770  3.768787  9.607764    -0.035743   -0.008262   -0.058921  
      4.992241  7.594049  3.882366    -0.035743    0.008262    0.058921  
      3.730432  0.056475  9.607764    -0.035743    0.008262   -0.058921  
      8.045811  3.792551  4.477018    -0.034411    0.053648    0.072677  
      0.676863  3.857973 10.202416    -0.034411    0.053648   -0.072677  
      3.684474  0.032711  4.477018    -0.034411   -0.053648    0.072677  
      5.038200  7.617813 10.202416    -0.034411   -0.053648   -0.072677  
      4.723729  3.820327  1.265207     0.002582   -0.018676    0.046920  
      3.998945  3.830197  6.990605     0.002582   -0.018676   -0.046920  
      0.362392  0.004935  1.265207     0.002582    0.018676    0.046920  
      8.360281  7.645589  6.990605     0.002582    0.018676   -0.046920  

 231 f  =    2.629878 THz    16.524010 2PiTHz   87.723278 cm-1    10.876304 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.050406    0.048522   -0.227850  
      5.851736  4.410083  7.778322     0.050406   -0.048522   -0.227850  
      7.232275  0.584821  2.052923     0.050406    0.048522    0.227850  
      1.490399  7.065702  7.778322    -0.050406   -0.048522    0.227850  
      1.178486  1.789068  2.037196     0.041717   -0.048729   -0.029720  
      7.544188  5.861456  7.762595    -0.041717    0.048729   -0.029720  
      5.539823  2.036194  2.037196    -0.041717   -0.048729    0.029720  
      3.182851  5.614330  7.762595     0.041717    0.048729    0.029720  
      3.887500  5.580352  0.479053     0.081809    0.130511   -0.004942  
      4.835174  2.070172  6.204451    -0.081809   -0.130511   -0.004942  
      8.248836  5.895434  0.479053    -0.081809    0.130511    0.004942  
      0.473837  1.755090  6.204451     0.081809   -0.130511    0.004942  
      2.199211  7.041830  0.443829    -0.022497    0.024558   -0.085040  
      6.523463  0.608693  6.169228     0.022497   -0.024558   -0.085040  
      6.560548  4.433955  0.443829     0.022497    0.024558    0.085040  
      2.162126  3.216569  6.169228    -0.022497   -0.024558    0.085040  
      4.959438  4.934854  3.060318    -0.011823   -0.125770   -0.012116  
      3.763236  2.715669  8.785716     0.011823    0.125770   -0.012116  
      0.598101  6.540931  3.060318     0.011823   -0.125770    0.012116  
      8.124573  1.109593  8.785716    -0.011823    0.125770    0.012116  
      4.399996  4.877379  5.220957    -0.162906   -0.103430   -0.061029  
      4.322678  2.773144 10.946356     0.162906    0.103430   -0.061029  
      0.038659  6.598406  5.220957     0.162906   -0.103430    0.061029  
      8.684015  1.052118 10.946356    -0.162906    0.103430    0.061029  
      2.372443  2.124064  1.739431    -0.007019    0.009554   -0.134978  
      6.350230  5.526460  7.464830     0.007019   -0.009554   -0.134978  
      6.733780  1.701198  1.739431     0.007019    0.009554    0.134978  
      1.988894  5.949326  7.464830    -0.007019   -0.009554    0.134978  
      2.811679  6.048306  0.951557     0.026245    0.058121   -0.050130  
      5.910995  1.602218  6.676955    -0.026245   -0.058121   -0.050130  
      7.173016  5.427480  0.951557    -0.026245    0.058121    0.050130  
      1.549658  2.223044  6.676955     0.026245   -0.058121    0.050130  
      4.707181  4.302981  4.136493    -0.099270   -0.104971   -0.031626  
      4.015493  3.347543  9.861892     0.099270    0.104971   -0.031626  
      0.345844  7.172805  4.136493     0.099270   -0.104971    0.031626  
      8.376830  0.477719  9.861892    -0.099270    0.104971    0.031626  
      2.988324  1.397349  1.170667    -0.004161    0.007996   -0.047770  
      5.734350  6.253175  6.896065     0.004161   -0.007996   -0.047770  
      7.349660  2.427913  1.170667     0.004161    0.007996    0.047770  
      1.373013  5.222611  6.896065    -0.004161   -0.007996    0.047770  
      2.377273  5.572050  1.853153     0.005148    0.011653   -0.018090  
      6.345400  2.078474  7.578551    -0.005148   -0.011653   -0.018090  
      6.738610  5.903736  1.853153    -0.005148    0.011653    0.018090  
      1.984064  1.746788  7.578551     0.005148   -0.011653    0.018090  
      4.762692  3.195889  4.114365    -0.039361   -0.030997   -0.008274  
      3.959981  4.454636  9.839763     0.039361    0.030997   -0.008274  
      0.401355  0.629373  4.114365     0.039361   -0.030997    0.008274  
      8.321318  7.021150  9.839763    -0.039361    0.030997    0.008274  
      0.716092  4.851590  3.463003     0.000470   -0.024914    0.013347  
      8.006581  2.798934  9.188402    -0.000470    0.024914    0.013347  
      5.077429  6.624195  3.463003    -0.000470   -0.024914   -0.013347  
      3.645245  1.026328  9.188402     0.000470    0.024914   -0.013347  
      0.741173  3.152472  3.130741     0.009798   -0.023881    0.014177  
      7.981501  4.498052  8.856139    -0.009798    0.023881    0.014177  
      5.102510  0.672790  3.130741    -0.009798   -0.023881   -0.014177  
      3.620164  6.977734  8.856139     0.009798    0.023881   -0.014177  
      1.385738  3.727029  4.604545     0.009073   -0.018703    0.015141  
      7.336936  3.923495 10.329944    -0.009073    0.018703    0.015141  
      5.747075  0.098233  4.604545    -0.009073   -0.018703   -0.015141  
      2.975599  7.552291 10.329944     0.009073    0.018703   -0.015141  
      7.950181  4.680417  4.997469     0.010519   -0.037587    0.026110  
      0.772493  2.970107 10.722868    -0.010519    0.037587    0.026110  
      3.588844  6.795369  4.997469    -0.010519   -0.037587   -0.026110  
      5.133830  0.855155 10.722868     0.010519    0.037587   -0.026110  
      8.132399  3.031491  5.173692     0.014929   -0.038706    0.014461  
      0.590274  4.619033 10.899090    -0.014929    0.038706    0.014461  
      3.771062  0.793771  5.173692    -0.014929   -0.038706   -0.014461  
      4.951611  6.856753 10.899090     0.014929    0.038706   -0.014461  
      0.630904  3.881737  3.882366     0.028907   -0.096041    0.057144  
      8.091770  3.768787  9.607764    -0.028907    0.096041    0.057144  
      4.992241  7.594049  3.882366    -0.028907   -0.096041   -0.057144  
      3.730432  0.056475  9.607764     0.028907    0.096041   -0.057144  
      8.045811  3.792551  4.477018     0.038720   -0.127103    0.075123  
      0.676863  3.857973 10.202416    -0.038720    0.127103    0.075123  
      3.684474  0.032711  4.477018    -0.038720   -0.127103   -0.075123  
      5.038200  7.617813 10.202416     0.038720    0.127103   -0.075123  
      4.723729  3.820327  1.265207     0.024367    0.021795   -0.051336  
      3.998945  3.830197  6.990605    -0.024367   -0.021795   -0.051336  
      0.362392  0.004935  1.265207    -0.024367    0.021795    0.051336  
      8.360281  7.645589  6.990605     0.024367   -0.021795    0.051336  

 232 f  =    2.187899 THz    13.746972 2PiTHz   72.980439 cm-1     9.048425 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.003736    0.020698   -0.046194  
      5.851736  4.410083  7.778322     0.003736   -0.020698   -0.046194  
      7.232275  0.584821  2.052923     0.003736    0.020698    0.046194  
      1.490399  7.065702  7.778322    -0.003736   -0.020698    0.046194  
      1.178486  1.789068  2.037196    -0.063558    0.096997   -0.135055  
      7.544188  5.861456  7.762595     0.063558   -0.096997   -0.135055  
      5.539823  2.036194  2.037196     0.063558    0.096997    0.135055  
      3.182851  5.614330  7.762595    -0.063558   -0.096997    0.135055  
      3.887500  5.580352  0.479053    -0.047557   -0.044514   -0.091820  
      4.835174  2.070172  6.204451     0.047557    0.044514   -0.091820  
      8.248836  5.895434  0.479053     0.047557   -0.044514    0.091820  
      0.473837  1.755090  6.204451    -0.047557    0.044514    0.091820  
      2.199211  7.041830  0.443829     0.016395    0.036664   -0.056822  
      6.523463  0.608693  6.169228    -0.016395   -0.036664   -0.056822  
      6.560548  4.433955  0.443829    -0.016395    0.036664    0.056822  
      2.162126  3.216569  6.169228     0.016395   -0.036664    0.056822  
      4.959438  4.934854  3.060318    -0.142440    0.118882    0.014250  
      3.763236  2.715669  8.785716     0.142440   -0.118882    0.014250  
      0.598101  6.540931  3.060318     0.142440    0.118882   -0.014250  
      8.124573  1.109593  8.785716    -0.142440   -0.118882   -0.014250  
      4.399996  4.877379  5.220957    -0.160333    0.085428    0.016168  
      4.322678  2.773144 10.946356     0.160333   -0.085428    0.016168  
      0.038659  6.598406  5.220957     0.160333    0.085428   -0.016168  
      8.684015  1.052118 10.946356    -0.160333   -0.085428   -0.016168  
      2.372443  2.124064  1.739431    -0.028210    0.034827   -0.060768  
      6.350230  5.526460  7.464830     0.028210   -0.034827   -0.060768  
      6.733780  1.701198  1.739431     0.028210    0.034827    0.060768  
      1.988894  5.949326  7.464830    -0.028210   -0.034827    0.060768  
      2.811679  6.048306  0.951557    -0.038538   -0.022055   -0.089036  
      5.910995  1.602218  6.676955     0.038538    0.022055   -0.089036  
      7.173016  5.427480  0.951557     0.038538   -0.022055    0.089036  
      1.549658  2.223044  6.676955    -0.038538    0.022055    0.089036  
      4.707181  4.302981  4.136493    -0.086647    0.093919    0.017784  
      4.015493  3.347543  9.861892     0.086647   -0.093919    0.017784  
      0.345844  7.172805  4.136493     0.086647    0.093919   -0.017784  
      8.376830  0.477719  9.861892    -0.086647   -0.093919   -0.017784  
      2.988324  1.397349  1.170667    -0.008012    0.003289   -0.008812  
      5.734350  6.253175  6.896065     0.008012   -0.003289   -0.008812  
      7.349660  2.427913  1.170667     0.008012    0.003289    0.008812  
      1.373013  5.222611  6.896065    -0.008012   -0.003289    0.008812  
      2.377273  5.572050  1.853153    -0.024699   -0.017229   -0.038121  
      6.345400  2.078474  7.578551     0.024699    0.017229   -0.038121  
      6.738610  5.903736  1.853153     0.024699   -0.017229    0.038121  
      1.984064  1.746788  7.578551    -0.024699    0.017229    0.038121  
      4.762692  3.195889  4.114365     0.000486    0.028183    0.006955  
      3.959981  4.454636  9.839763    -0.000486   -0.028183    0.006955  
      0.401355  0.629373  4.114365    -0.000486    0.028183   -0.006955  
      8.321318  7.021150  9.839763     0.000486   -0.028183   -0.006955  
      0.716092  4.851590  3.463003     0.036988    0.021449    0.008476  
      8.006581  2.798934  9.188402    -0.036988   -0.021449    0.008476  
      5.077429  6.624195  3.463003    -0.036988    0.021449   -0.008476  
      3.645245  1.026328  9.188402     0.036988   -0.021449   -0.008476  
      0.741173  3.152472  3.130741    -0.000221    0.025838    0.002549  
      7.981501  4.498052  8.856139     0.000221   -0.025838    0.002549  
      5.102510  0.672790  3.130741     0.000221    0.025838   -0.002549  
      3.620164  6.977734  8.856139    -0.000221   -0.025838   -0.002549  
      1.385738  3.727029  4.604545     0.031843    0.005492   -0.003245  
      7.336936  3.923495 10.329944    -0.031843   -0.005492   -0.003245  
      5.747075  0.098233  4.604545    -0.031843    0.005492    0.003245  
      2.975599  7.552291 10.329944     0.031843   -0.005492    0.003245  
      7.950181  4.680417  4.997469     0.062629    0.048410    0.036724  
      0.772493  2.970107 10.722868    -0.062629   -0.048410    0.036724  
      3.588844  6.795369  4.997469    -0.062629    0.048410   -0.036724  
      5.133830  0.855155 10.722868     0.062629   -0.048410   -0.036724  
      8.132399  3.031491  5.173692     0.027504    0.041224    0.023787  
      0.590274  4.619033 10.899090    -0.027504   -0.041224    0.023787  
      3.771062  0.793771  5.173692    -0.027504    0.041224   -0.023787  
      4.951611  6.856753 10.899090     0.027504   -0.041224   -0.023787  
      0.630904  3.881737  3.882366     0.093092    0.085567    0.030807  
      8.091770  3.768787  9.607764    -0.093092   -0.085567    0.030807  
      4.992241  7.594049  3.882366    -0.093092    0.085567   -0.030807  
      3.730432  0.056475  9.607764     0.093092   -0.085567   -0.030807  
      8.045811  3.792551  4.477018     0.125229    0.181522    0.115239  
      0.676863  3.857973 10.202416    -0.125229   -0.181522    0.115239  
      3.684474  0.032711  4.477018    -0.125229    0.181522   -0.115239  
      5.038200  7.617813 10.202416     0.125229   -0.181522   -0.115239  
      4.723729  3.820327  1.265207    -0.006839    0.026810    0.029123  
      3.998945  3.830197  6.990605     0.006839   -0.026810    0.029123  
      0.362392  0.004935  1.265207     0.006839    0.026810   -0.029123  
      8.360281  7.645589  6.990605    -0.006839   -0.026810   -0.029123  

 233 f  =    2.100809 THz    13.199775 2PiTHz   70.075458 cm-1     8.688253 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.021137   -0.053380   -0.058846  
      5.851736  4.410083  7.778322    -0.021137    0.053380   -0.058846  
      7.232275  0.584821  2.052923    -0.021137   -0.053380    0.058846  
      1.490399  7.065702  7.778322     0.021137    0.053380    0.058846  
      1.178486  1.789068  2.037196     0.025518   -0.042686   -0.094507  
      7.544188  5.861456  7.762595    -0.025518    0.042686   -0.094507  
      5.539823  2.036194  2.037196    -0.025518   -0.042686    0.094507  
      3.182851  5.614330  7.762595     0.025518    0.042686    0.094507  
      3.887500  5.580352  0.479053    -0.042927   -0.061661    0.014139  
      4.835174  2.070172  6.204451     0.042927    0.061661    0.014139  
      8.248836  5.895434  0.479053     0.042927   -0.061661   -0.014139  
      0.473837  1.755090  6.204451    -0.042927    0.061661   -0.014139  
      2.199211  7.041830  0.443829    -0.031943   -0.049739   -0.036307  
      6.523463  0.608693  6.169228     0.031943    0.049739   -0.036307  
      6.560548  4.433955  0.443829     0.031943   -0.049739    0.036307  
      2.162126  3.216569  6.169228    -0.031943    0.049739    0.036307  
      4.959438  4.934854  3.060318    -0.075703    0.010831    0.026560  
      3.763236  2.715669  8.785716     0.075703   -0.010831    0.026560  
      0.598101  6.540931  3.060318     0.075703    0.010831   -0.026560  
      8.124573  1.109593  8.785716    -0.075703   -0.010831   -0.026560  
      4.399996  4.877379  5.220957    -0.058895   -0.000607    0.030253  
      4.322678  2.773144 10.946356     0.058895    0.000607    0.030253  
      0.038659  6.598406  5.220957     0.058895   -0.000607   -0.030253  
      8.684015  1.052118 10.946356    -0.058895    0.000607   -0.030253  
      2.372443  2.124064  1.739431     0.025344   -0.043593   -0.068082  
      6.350230  5.526460  7.464830    -0.025344    0.043593   -0.068082  
      6.733780  1.701198  1.739431    -0.025344   -0.043593    0.068082  
      1.988894  5.949326  7.464830     0.025344    0.043593    0.068082  
      2.811679  6.048306  0.951557    -0.070948   -0.074814   -0.043117  
      5.910995  1.602218  6.676955     0.070948    0.074814   -0.043117  
      7.173016  5.427480  0.951557     0.070948   -0.074814    0.043117  
      1.549658  2.223044  6.676955    -0.070948    0.074814    0.043117  
      4.707181  4.302981  4.136493    -0.107110    0.003017    0.008423  
      4.015493  3.347543  9.861892     0.107110   -0.003017    0.008423  
      0.345844  7.172805  4.136493     0.107110    0.003017   -0.008423  
      8.376830  0.477719  9.861892    -0.107110   -0.003017   -0.008423  
      2.988324  1.397349  1.170667     0.009527   -0.012532   -0.017209  
      5.734350  6.253175  6.896065    -0.009527    0.012532   -0.017209  
      7.349660  2.427913  1.170667    -0.009527   -0.012532    0.017209  
      1.373013  5.222611  6.896065     0.009527    0.012532    0.017209  
      2.377273  5.572050  1.853153    -0.040432   -0.035329   -0.029712  
      6.345400  2.078474  7.578551     0.040432    0.035329   -0.029712  
      6.738610  5.903736  1.853153     0.040432   -0.035329    0.029712  
      1.984064  1.746788  7.578551    -0.040432    0.035329    0.029712  
      4.762692  3.195889  4.114365    -0.054365   -0.000262   -0.004642  
      3.959981  4.454636  9.839763     0.054365    0.000262   -0.004642  
      0.401355  0.629373  4.114365     0.054365   -0.000262    0.004642  
      8.321318  7.021150  9.839763    -0.054365    0.000262    0.004642  
      0.716092  4.851590  3.463003     0.028855    0.002303   -0.022314  
      8.006581  2.798934  9.188402    -0.028855   -0.002303   -0.022314  
      5.077429  6.624195  3.463003    -0.028855    0.002303    0.022314  
      3.645245  1.026328  9.188402     0.028855   -0.002303    0.022314  
      0.741173  3.152472  3.130741     0.046579    0.002596   -0.034149  
      7.981501  4.498052  8.856139    -0.046579   -0.002596   -0.034149  
      5.102510  0.672790  3.130741    -0.046579    0.002596    0.034149  
      3.620164  6.977734  8.856139     0.046579   -0.002596    0.034149  
      1.385738  3.727029  4.604545    -0.007258   -0.001818   -0.005440  
      7.336936  3.923495 10.329944     0.007258    0.001818   -0.005440  
      5.747075  0.098233  4.604545     0.007258   -0.001818    0.005440  
      2.975599  7.552291 10.329944    -0.007258    0.001818    0.005440  
      7.950181  4.680417  4.997469    -0.035503   -0.015609   -0.093499  
      0.772493  2.970107 10.722868     0.035503    0.015609   -0.093499  
      3.588844  6.795369  4.997469     0.035503   -0.015609    0.093499  
      5.133830  0.855155 10.722868    -0.035503    0.015609    0.093499  
      8.132399  3.031491  5.173692    -0.028622   -0.009685   -0.085567  
      0.590274  4.619033 10.899090     0.028622    0.009685   -0.085567  
      3.771062  0.793771  5.173692     0.028622   -0.009685    0.085567  
      4.951611  6.856753 10.899090    -0.028622    0.009685    0.085567  
      0.630904  3.881737  3.882366     0.072919   -0.007578   -0.126459  
      8.091770  3.768787  9.607764    -0.072919    0.007578   -0.126459  
      4.992241  7.594049  3.882366    -0.072919   -0.007578    0.126459  
      3.730432  0.056475  9.607764     0.072919    0.007578    0.126459  
      8.045811  3.792551  4.477018    -0.018725   -0.049438   -0.341823  
      0.676863  3.857973 10.202416     0.018725    0.049438   -0.341823  
      3.684474  0.032711  4.477018     0.018725   -0.049438    0.341823  
      5.038200  7.617813 10.202416    -0.018725    0.049438    0.341823  
      4.723729  3.820327  1.265207     0.053433   -0.024948    0.063304  
      3.998945  3.830197  6.990605    -0.053433    0.024948    0.063304  
      0.362392  0.004935  1.265207    -0.053433   -0.024948   -0.063304  
      8.360281  7.645589  6.990605     0.053433    0.024948   -0.063304  

 234 f  =    2.069100 THz    13.000537 2PiTHz   69.017735 cm-1     8.557112 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.011552   -0.071475    0.038940  
      5.851736  4.410083  7.778322    -0.011552    0.071475    0.038940  
      7.232275  0.584821  2.052923     0.011552    0.071475    0.038940  
      1.490399  7.065702  7.778322    -0.011552   -0.071475    0.038940  
      1.178486  1.789068  2.037196     0.033920   -0.092885    0.049349  
      7.544188  5.861456  7.762595    -0.033920    0.092885    0.049349  
      5.539823  2.036194  2.037196     0.033920    0.092885    0.049349  
      3.182851  5.614330  7.762595    -0.033920   -0.092885    0.049349  
      3.887500  5.580352  0.479053    -0.166298   -0.118277   -0.097423  
      4.835174  2.070172  6.204451     0.166298    0.118277   -0.097423  
      8.248836  5.895434  0.479053    -0.166298    0.118277   -0.097423  
      0.473837  1.755090  6.204451     0.166298   -0.118277   -0.097423  
      2.199211  7.041830  0.443829    -0.106290   -0.054965   -0.066717  
      6.523463  0.608693  6.169228     0.106290    0.054965   -0.066717  
      6.560548  4.433955  0.443829    -0.106290    0.054965   -0.066717  
      2.162126  3.216569  6.169228     0.106290   -0.054965   -0.066717  
      4.959438  4.934854  3.060318    -0.094192    0.130350   -0.040493  
      3.763236  2.715669  8.785716     0.094192   -0.130350   -0.040493  
      0.598101  6.540931  3.060318    -0.094192   -0.130350   -0.040493  
      8.124573  1.109593  8.785716     0.094192    0.130350   -0.040493  
      4.399996  4.877379  5.220957     0.023621    0.103927   -0.002991  
      4.322678  2.773144 10.946356    -0.023621   -0.103927   -0.002991  
      0.038659  6.598406  5.220957     0.023621   -0.103927   -0.002991  
      8.684015  1.052118 10.946356    -0.023621    0.103927   -0.002991  
      2.372443  2.124064  1.739431     0.025567   -0.069754    0.038820  
      6.350230  5.526460  7.464830    -0.025567    0.069754    0.038820  
      6.733780  1.701198  1.739431     0.025567    0.069754    0.038820  
      1.988894  5.949326  7.464830    -0.025567   -0.069754    0.038820  
      2.811679  6.048306  0.951557    -0.159757   -0.117026   -0.110527  
      5.910995  1.602218  6.676955     0.159757    0.117026   -0.110527  
      7.173016  5.427480  0.951557    -0.159757    0.117026   -0.110527  
      1.549658  2.223044  6.676955     0.159757   -0.117026   -0.110527  
      4.707181  4.302981  4.136493    -0.027596    0.104934   -0.024023  
      4.015493  3.347543  9.861892     0.027596   -0.104934   -0.024023  
      0.345844  7.172805  4.136493    -0.027596   -0.104934   -0.024023  
      8.376830  0.477719  9.861892     0.027596    0.104934   -0.024023  
      2.988324  1.397349  1.170667     0.008888   -0.018437    0.010569  
      5.734350  6.253175  6.896065    -0.008888    0.018437    0.010569  
      7.349660  2.427913  1.170667     0.008888    0.018437    0.010569  
      1.373013  5.222611  6.896065    -0.008888   -0.018437    0.010569  
      2.377273  5.572050  1.853153    -0.068989   -0.055526   -0.054160  
      6.345400  2.078474  7.578551     0.068989    0.055526   -0.054160  
      6.738610  5.903736  1.853153    -0.068989    0.055526   -0.054160  
      1.984064  1.746788  7.578551     0.068989   -0.055526   -0.054160  
      4.762692  3.195889  4.114365    -0.005260    0.030575   -0.011421  
      3.959981  4.454636  9.839763     0.005260   -0.030575   -0.011421  
      0.401355  0.629373  4.114365    -0.005260   -0.030575   -0.011421  
      8.321318  7.021150  9.839763     0.005260    0.030575   -0.011421  
      0.716092  4.851590  3.463003    -0.020364   -0.021459   -0.001498  
      8.006581  2.798934  9.188402     0.020364    0.021459   -0.001498  
      5.077429  6.624195  3.463003    -0.020364    0.021459   -0.001498  
      3.645245  1.026328  9.188402     0.020364   -0.021459   -0.001498  
      0.741173  3.152472  3.130741    -0.001249   -0.023794    0.004437  
      7.981501  4.498052  8.856139     0.001249    0.023794    0.004437  
      5.102510  0.672790  3.130741    -0.001249    0.023794    0.004437  
      3.620164  6.977734  8.856139     0.001249   -0.023794    0.004437  
      1.385738  3.727029  4.604545    -0.001340   -0.010552   -0.001910  
      7.336936  3.923495 10.329944     0.001340    0.010552   -0.001910  
      5.747075  0.098233  4.604545    -0.001340    0.010552   -0.001910  
      2.975599  7.552291 10.329944     0.001340   -0.010552   -0.001910  
      7.950181  4.680417  4.997469    -0.012378   -0.036758    0.005979  
      0.772493  2.970107 10.722868     0.012378    0.036758    0.005979  
      3.588844  6.795369  4.997469    -0.012378    0.036758    0.005979  
      5.133830  0.855155 10.722868     0.012378   -0.036758    0.005979  
      8.132399  3.031491  5.173692     0.008823   -0.034780    0.007474  
      0.590274  4.619033 10.899090    -0.008823    0.034780    0.007474  
      3.771062  0.793771  5.173692     0.008823    0.034780    0.007474  
      4.951611  6.856753 10.899090    -0.008823   -0.034780    0.007474  
      0.630904  3.881737  3.882366    -0.026519   -0.082404    0.007183  
      8.091770  3.768787  9.607764     0.026519    0.082404    0.007183  
      4.992241  7.594049  3.882366    -0.026519    0.082404    0.007183  
      3.730432  0.056475  9.607764     0.026519   -0.082404    0.007183  
      8.045811  3.792551  4.477018    -0.013794   -0.136593    0.027252  
      0.676863  3.857973 10.202416     0.013794    0.136593    0.027252  
      3.684474  0.032711  4.477018    -0.013794    0.136593    0.027252  
      5.038200  7.617813 10.202416     0.013794   -0.136593    0.027252  
      4.723729  3.820327  1.265207    -0.075361   -0.011233   -0.040457  
      3.998945  3.830197  6.990605     0.075361    0.011233   -0.040457  
      0.362392  0.004935  1.265207    -0.075361    0.011233   -0.040457  
      8.360281  7.645589  6.990605     0.075361   -0.011233   -0.040457  

 235 f  =    1.870173 THz    11.750645 2PiTHz   62.382265 cm-1     7.734418 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.115833   -0.038618    0.039549  
      5.851736  4.410083  7.778322    -0.115833    0.038618    0.039549  
      7.232275  0.584821  2.052923     0.115833    0.038618    0.039549  
      1.490399  7.065702  7.778322    -0.115833   -0.038618    0.039549  
      1.178486  1.789068  2.037196     0.158273   -0.077891    0.090553  
      7.544188  5.861456  7.762595    -0.158273    0.077891    0.090553  
      5.539823  2.036194  2.037196     0.158273    0.077891    0.090553  
      3.182851  5.614330  7.762595    -0.158273   -0.077891    0.090553  
      3.887500  5.580352  0.479053     0.070506   -0.013145    0.018627  
      4.835174  2.070172  6.204451    -0.070506    0.013145    0.018627  
      8.248836  5.895434  0.479053     0.070506    0.013145    0.018627  
      0.473837  1.755090  6.204451    -0.070506   -0.013145    0.018627  
      2.199211  7.041830  0.443829     0.063305   -0.021673    0.058979  
      6.523463  0.608693  6.169228    -0.063305    0.021673    0.058979  
      6.560548  4.433955  0.443829     0.063305    0.021673    0.058979  
      2.162126  3.216569  6.169228    -0.063305   -0.021673    0.058979  
      4.959438  4.934854  3.060318    -0.016622    0.054681    0.064994  
      3.763236  2.715669  8.785716     0.016622   -0.054681    0.064994  
      0.598101  6.540931  3.060318    -0.016622   -0.054681    0.064994  
      8.124573  1.109593  8.785716     0.016622    0.054681    0.064994  
      4.399996  4.877379  5.220957    -0.117910    0.050962    0.045031  
      4.322678  2.773144 10.946356     0.117910   -0.050962    0.045031  
      0.038659  6.598406  5.220957    -0.117910   -0.050962    0.045031  
      8.684015  1.052118 10.946356     0.117910    0.050962    0.045031  
      2.372443  2.124064  1.739431     0.125282   -0.052932    0.057404  
      6.350230  5.526460  7.464830    -0.125282    0.052932    0.057404  
      6.733780  1.701198  1.739431     0.125282    0.052932    0.057404  
      1.988894  5.949326  7.464830    -0.125282   -0.052932    0.057404  
      2.811679  6.048306  0.951557     0.093796    0.014389    0.066962  
      5.910995  1.602218  6.676955    -0.093796   -0.014389    0.066962  
      7.173016  5.427480  0.951557     0.093796   -0.014389    0.066962  
      1.549658  2.223044  6.676955    -0.093796    0.014389    0.066962  
      4.707181  4.302981  4.136493    -0.050454    0.049308    0.049148  
      4.015493  3.347543  9.861892     0.050454   -0.049308    0.049148  
      0.345844  7.172805  4.136493    -0.050454   -0.049308    0.049148  
      8.376830  0.477719  9.861892     0.050454    0.049308    0.049148  
      2.988324  1.397349  1.170667     0.037975   -0.013019    0.016641  
      5.734350  6.253175  6.896065    -0.037975    0.013019    0.016641  
      7.349660  2.427913  1.170667     0.037975    0.013019    0.016641  
      1.373013  5.222611  6.896065    -0.037975   -0.013019    0.016641  
      2.377273  5.572050  1.853153     0.046503    0.019919    0.037047  
      6.345400  2.078474  7.578551    -0.046503   -0.019919    0.037047  
      6.738610  5.903736  1.853153     0.046503   -0.019919    0.037047  
      1.984064  1.746788  7.578551    -0.046503    0.019919    0.037047  
      4.762692  3.195889  4.114365    -0.007769    0.014326    0.016177  
      3.959981  4.454636  9.839763     0.007769   -0.014326    0.016177  
      0.401355  0.629373  4.114365    -0.007769   -0.014326    0.016177  
      8.321318  7.021150  9.839763     0.007769    0.014326    0.016177  
      0.716092  4.851590  3.463003     0.015738   -0.012039    0.000922  
      8.006581  2.798934  9.188402    -0.015738    0.012039    0.000922  
      5.077429  6.624195  3.463003     0.015738    0.012039    0.000922  
      3.645245  1.026328  9.188402    -0.015738   -0.012039    0.000922  
      0.741173  3.152472  3.130741     0.046776   -0.013257   -0.005257  
      7.981501  4.498052  8.856139    -0.046776    0.013257   -0.005257  
      5.102510  0.672790  3.130741     0.046776    0.013257   -0.005257  
      3.620164  6.977734  8.856139    -0.046776   -0.013257   -0.005257  
      1.385738  3.727029  4.604545    -0.008646   -0.009955    0.018939  
      7.336936  3.923495 10.329944     0.008646    0.009955    0.018939  
      5.747075  0.098233  4.604545    -0.008646    0.009955    0.018939  
      2.975599  7.552291 10.329944     0.008646   -0.009955    0.018939  
      7.950181  4.680417  4.997469    -0.041814   -0.036165   -0.061487  
      0.772493  2.970107 10.722868     0.041814    0.036165   -0.061487  
      3.588844  6.795369  4.997469    -0.041814    0.036165   -0.061487  
      5.133830  0.855155 10.722868     0.041814   -0.036165   -0.061487  
      8.132399  3.031491  5.173692    -0.023440   -0.030635   -0.052414  
      0.590274  4.619033 10.899090     0.023440    0.030635   -0.052414  
      3.771062  0.793771  5.173692    -0.023440    0.030635   -0.052414  
      4.951611  6.856753 10.899090     0.023440   -0.030635   -0.052414  
      0.630904  3.881737  3.882366     0.053577   -0.057731   -0.026657  
      8.091770  3.768787  9.607764    -0.053577    0.057731   -0.026657  
      4.992241  7.594049  3.882366     0.053577    0.057731   -0.026657  
      3.730432  0.056475  9.607764    -0.053577   -0.057731   -0.026657  
      8.045811  3.792551  4.477018    -0.026919   -0.128391   -0.216591  
      0.676863  3.857973 10.202416     0.026919    0.128391   -0.216591  
      3.684474  0.032711  4.477018    -0.026919    0.128391   -0.216591  
      5.038200  7.617813 10.202416     0.026919   -0.128391   -0.216591  
      4.723729  3.820327  1.265207     0.118054    0.009209    0.079238  
      3.998945  3.830197  6.990605    -0.118054   -0.009209    0.079238  
      0.362392  0.004935  1.265207     0.118054   -0.009209    0.079238  
      8.360281  7.645589  6.990605    -0.118054    0.009209    0.079238  

 236 f  =    1.704582 THz    10.710205 2PiTHz   56.858734 cm-1     7.049587 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.097657   -0.060267    0.015453  
      5.851736  4.410083  7.778322     0.097657   -0.060267   -0.015453  
      7.232275  0.584821  2.052923     0.097657    0.060267    0.015453  
      1.490399  7.065702  7.778322     0.097657    0.060267   -0.015453  
      1.178486  1.789068  2.037196     0.097348   -0.039089   -0.081256  
      7.544188  5.861456  7.762595     0.097348   -0.039089    0.081256  
      5.539823  2.036194  2.037196     0.097348    0.039089   -0.081256  
      3.182851  5.614330  7.762595     0.097348    0.039089    0.081256  
      3.887500  5.580352  0.479053    -0.020207   -0.011357    0.043332  
      4.835174  2.070172  6.204451    -0.020207   -0.011357   -0.043332  
      8.248836  5.895434  0.479053    -0.020207    0.011357    0.043332  
      0.473837  1.755090  6.204451    -0.020207    0.011357   -0.043332  
      2.199211  7.041830  0.443829    -0.031915   -0.034151   -0.001432  
      6.523463  0.608693  6.169228    -0.031915   -0.034151    0.001432  
      6.560548  4.433955  0.443829    -0.031915    0.034151   -0.001432  
      2.162126  3.216569  6.169228    -0.031915    0.034151    0.001432  
      4.959438  4.934854  3.060318    -0.004582    0.032225    0.015845  
      3.763236  2.715669  8.785716    -0.004582    0.032225   -0.015845  
      0.598101  6.540931  3.060318    -0.004582   -0.032225    0.015845  
      8.124573  1.109593  8.785716    -0.004582   -0.032225   -0.015845  
      4.399996  4.877379  5.220957    -0.035934    0.055150    0.011180  
      4.322678  2.773144 10.946356    -0.035934    0.055150   -0.011180  
      0.038659  6.598406  5.220957    -0.035934   -0.055150    0.011180  
      8.684015  1.052118 10.946356    -0.035934   -0.055150   -0.011180  
      2.372443  2.124064  1.739431     0.110964   -0.062850    0.009172  
      6.350230  5.526460  7.464830     0.110964   -0.062850   -0.009172  
      6.733780  1.701198  1.739431     0.110964    0.062850    0.009172  
      1.988894  5.949326  7.464830     0.110964    0.062850   -0.009172  
      2.811679  6.048306  0.951557    -0.050180   -0.044746   -0.006924  
      5.910995  1.602218  6.676955    -0.050180   -0.044746    0.006924  
      7.173016  5.427480  0.951557    -0.050180    0.044746   -0.006924  
      1.549658  2.223044  6.676955    -0.050180    0.044746    0.006924  
      4.707181  4.302981  4.136493    -0.021947    0.038814    0.015410  
      4.015493  3.347543  9.861892    -0.021947    0.038814   -0.015410  
      0.345844  7.172805  4.136493    -0.021947   -0.038814    0.015410  
      8.376830  0.477719  9.861892    -0.021947   -0.038814   -0.015410  
      2.988324  1.397349  1.170667     0.041842   -0.024455    0.022353  
      5.734350  6.253175  6.896065     0.041842   -0.024455   -0.022353  
      7.349660  2.427913  1.170667     0.041842    0.024455    0.022353  
      1.373013  5.222611  6.896065     0.041842    0.024455   -0.022353  
      2.377273  5.572050  1.853153    -0.028390   -0.025550   -0.015503  
      6.345400  2.078474  7.578551    -0.028390   -0.025550    0.015503  
      6.738610  5.903736  1.853153    -0.028390    0.025550   -0.015503  
      1.984064  1.746788  7.578551    -0.028390    0.025550    0.015503  
      4.762692  3.195889  4.114365    -0.007018    0.010809    0.007274  
      3.959981  4.454636  9.839763    -0.007018    0.010809   -0.007274  
      0.401355  0.629373  4.114365    -0.007018   -0.010809    0.007274  
      8.321318  7.021150  9.839763    -0.007018   -0.010809   -0.007274  
      0.716092  4.851590  3.463003     0.017290   -0.006918   -0.014313  
      8.006581  2.798934  9.188402     0.017290   -0.006918    0.014313  
      5.077429  6.624195  3.463003     0.017290    0.006918   -0.014313  
      3.645245  1.026328  9.188402     0.017290    0.006918    0.014313  
      0.741173  3.152472  3.130741     0.050597   -0.005282   -0.031915  
      7.981501  4.498052  8.856139     0.050597   -0.005282    0.031915  
      5.102510  0.672790  3.130741     0.050597    0.005282   -0.031915  
      3.620164  6.977734  8.856139     0.050597    0.005282    0.031915  
      1.385738  3.727029  4.604545    -0.011386   -0.009428    0.000511  
      7.336936  3.923495 10.329944    -0.011386   -0.009428   -0.000511  
      5.747075  0.098233  4.604545    -0.011386    0.009428    0.000511  
      2.975599  7.552291 10.329944    -0.011386    0.009428   -0.000511  
      7.950181  4.680417  4.997469    -0.051387   -0.042072   -0.092224  
      0.772493  2.970107 10.722868    -0.051387   -0.042072    0.092224  
      3.588844  6.795369  4.997469    -0.051387    0.042072   -0.092224  
      5.133830  0.855155 10.722868    -0.051387    0.042072    0.092224  
      8.132399  3.031491  5.173692    -0.026357   -0.033359   -0.082559  
      0.590274  4.619033 10.899090    -0.026357   -0.033359    0.082559  
      3.771062  0.793771  5.173692    -0.026357    0.033359   -0.082559  
      4.951611  6.856753 10.899090    -0.026357    0.033359    0.082559  
      0.630904  3.881737  3.882366     0.056774   -0.049705   -0.110102  
      8.091770  3.768787  9.607764     0.056774   -0.049705    0.110102  
      4.992241  7.594049  3.882366     0.056774    0.049705   -0.110102  
      3.730432  0.056475  9.607764     0.056774    0.049705    0.110102  
      8.045811  3.792551  4.477018    -0.037432   -0.144338   -0.335650  
      0.676863  3.857973 10.202416    -0.037432   -0.144338    0.335650  
      3.684474  0.032711  4.477018    -0.037432    0.144338   -0.335650  
      5.038200  7.617813 10.202416    -0.037432    0.144338    0.335650  
      4.723729  3.820327  1.265207     0.039880    0.021903    0.002958  
      3.998945  3.830197  6.990605     0.039880    0.021903   -0.002958  
      0.362392  0.004935  1.265207     0.039880   -0.021903    0.002958  
      8.360281  7.645589  6.990605     0.039880   -0.021903   -0.002958  

 237 f  =    1.266929 THz     7.960349 2PiTHz   42.260199 cm-1     5.239599 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.001797   -0.013006    0.143687  
      5.851736  4.410083  7.778322    -0.001797   -0.013006   -0.143687  
      7.232275  0.584821  2.052923     0.001797   -0.013006   -0.143687  
      1.490399  7.065702  7.778322     0.001797   -0.013006    0.143687  
      1.178486  1.789068  2.037196    -0.045275    0.018675    0.102948  
      7.544188  5.861456  7.762595    -0.045275    0.018675   -0.102948  
      5.539823  2.036194  2.037196     0.045275    0.018675   -0.102948  
      3.182851  5.614330  7.762595     0.045275    0.018675    0.102948  
      3.887500  5.580352  0.479053    -0.059199   -0.042493    0.075643  
      4.835174  2.070172  6.204451    -0.059199   -0.042493   -0.075643  
      8.248836  5.895434  0.479053     0.059199   -0.042493   -0.075643  
      0.473837  1.755090  6.204451     0.059199   -0.042493    0.075643  
      2.199211  7.041830  0.443829    -0.004506    0.007107    0.083221  
      6.523463  0.608693  6.169228    -0.004506    0.007107   -0.083221  
      6.560548  4.433955  0.443829     0.004506    0.007107   -0.083221  
      2.162126  3.216569  6.169228     0.004506    0.007107    0.083221  
      4.959438  4.934854  3.060318     0.071434   -0.015621   -0.011993  
      3.763236  2.715669  8.785716     0.071434   -0.015621    0.011993  
      0.598101  6.540931  3.060318    -0.071434   -0.015621    0.011993  
      8.124573  1.109593  8.785716    -0.071434   -0.015621   -0.011993  
      4.399996  4.877379  5.220957    -0.089595    0.011313   -0.051088  
      4.322678  2.773144 10.946356    -0.089595    0.011313    0.051088  
      0.038659  6.598406  5.220957     0.089595    0.011313    0.051088  
      8.684015  1.052118 10.946356     0.089595    0.011313   -0.051088  
      2.372443  2.124064  1.739431    -0.033635    0.009542    0.099150  
      6.350230  5.526460  7.464830    -0.033635    0.009542   -0.099150  
      6.733780  1.701198  1.739431     0.033635    0.009542   -0.099150  
      1.988894  5.949326  7.464830     0.033635    0.009542    0.099150  
      2.811679  6.048306  0.951557    -0.050931   -0.028688    0.057791  
      5.910995  1.602218  6.676955    -0.050931   -0.028688   -0.057791  
      7.173016  5.427480  0.951557     0.050931   -0.028688   -0.057791  
      1.549658  2.223044  6.676955     0.050931   -0.028688    0.057791  
      4.707181  4.302981  4.136493     0.038199    0.000237   -0.005488  
      4.015493  3.347543  9.861892     0.038199    0.000237    0.005488  
      0.345844  7.172805  4.136493    -0.038199    0.000237    0.005488  
      8.376830  0.477719  9.861892    -0.038199    0.000237   -0.005488  
      2.988324  1.397349  1.170667    -0.014489    0.003616    0.021852  
      5.734350  6.253175  6.896065    -0.014489    0.003616   -0.021852  
      7.349660  2.427913  1.170667     0.014489    0.003616   -0.021852  
      1.373013  5.222611  6.896065     0.014489    0.003616    0.021852  
      2.377273  5.572050  1.853153    -0.026086   -0.014958    0.007300  
      6.345400  2.078474  7.578551    -0.026086   -0.014958   -0.007300  
      6.738610  5.903736  1.853153     0.026086   -0.014958   -0.007300  
      1.984064  1.746788  7.578551     0.026086   -0.014958    0.007300  
      4.762692  3.195889  4.114365     0.034983    0.001225    0.009124  
      3.959981  4.454636  9.839763     0.034983    0.001225   -0.009124  
      0.401355  0.629373  4.114365    -0.034983    0.001225   -0.009124  
      8.321318  7.021150  9.839763    -0.034983    0.001225    0.009124  
      0.716092  4.851590  3.463003    -0.018280   -0.002645    0.025635  
      8.006581  2.798934  9.188402    -0.018280   -0.002645   -0.025635  
      5.077429  6.624195  3.463003     0.018280   -0.002645   -0.025635  
      3.645245  1.026328  9.188402     0.018280   -0.002645    0.025635  
      0.741173  3.152472  3.130741    -0.032750   -0.003699    0.040789  
      7.981501  4.498052  8.856139    -0.032750   -0.003699   -0.040789  
      5.102510  0.672790  3.130741     0.032750   -0.003699   -0.040789  
      3.620164  6.977734  8.856139     0.032750   -0.003699    0.040789  
      1.385738  3.727029  4.604545     0.013484    0.006126    0.015044  
      7.336936  3.923495 10.329944     0.013484    0.006126   -0.015044  
      5.747075  0.098233  4.604545    -0.013484    0.006126   -0.015044  
      2.975599  7.552291 10.329944    -0.013484    0.006126    0.015044  
      7.950181  4.680417  4.997469     0.043069    0.014225    0.094682  
      0.772493  2.970107 10.722868     0.043069    0.014225   -0.094682  
      3.588844  6.795369  4.997469    -0.043069    0.014225   -0.094682  
      5.133830  0.855155 10.722868    -0.043069    0.014225    0.094682  
      8.132399  3.031491  5.173692     0.029674    0.008312    0.080123  
      0.590274  4.619033 10.899090     0.029674    0.008312   -0.080123  
      3.771062  0.793771  5.173692    -0.029674    0.008312   -0.080123  
      4.951611  6.856753 10.899090    -0.029674    0.008312    0.080123  
      0.630904  3.881737  3.882366    -0.033515    0.008856    0.144996  
      8.091770  3.768787  9.607764    -0.033515    0.008856   -0.144996  
      4.992241  7.594049  3.882366     0.033515    0.008856   -0.144996  
      3.730432  0.056475  9.607764     0.033515    0.008856    0.144996  
      8.045811  3.792551  4.477018     0.045424    0.054088    0.329859  
      0.676863  3.857973 10.202416     0.045424    0.054088   -0.329859  
      3.684474  0.032711  4.477018    -0.045424    0.054088   -0.329859  
      5.038200  7.617813 10.202416    -0.045424    0.054088    0.329859  
      4.723729  3.820327  1.265207    -0.012150    0.005315    0.029193  
      3.998945  3.830197  6.990605    -0.012150    0.005315   -0.029193  
      0.362392  0.004935  1.265207     0.012150    0.005315   -0.029193  
      8.360281  7.645589  6.990605     0.012150    0.005315    0.029193  

 238 f/i=    0.887319 THz     5.575188 2PiTHz   29.597764 cm-1     3.669656 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.012996   -0.004805    0.134439  
      5.851736  4.410083  7.778322     0.012996    0.004805    0.134439  
      7.232275  0.584821  2.052923    -0.012996    0.004805    0.134439  
      1.490399  7.065702  7.778322     0.012996   -0.004805    0.134439  
      1.178486  1.789068  2.037196    -0.016962   -0.003670    0.138767  
      7.544188  5.861456  7.762595     0.016962    0.003670    0.138767  
      5.539823  2.036194  2.037196    -0.016962    0.003670    0.138767  
      3.182851  5.614330  7.762595     0.016962   -0.003670    0.138767  
      3.887500  5.580352  0.479053    -0.032119   -0.012789    0.123270  
      4.835174  2.070172  6.204451     0.032119    0.012789    0.123270  
      8.248836  5.895434  0.479053    -0.032119    0.012789    0.123270  
      0.473837  1.755090  6.204451     0.032119   -0.012789    0.123270  
      2.199211  7.041830  0.443829    -0.020986   -0.003204    0.116837  
      6.523463  0.608693  6.169228     0.020986    0.003204    0.116837  
      6.560548  4.433955  0.443829    -0.020986    0.003204    0.116837  
      2.162126  3.216569  6.169228     0.020986   -0.003204    0.116837  
      4.959438  4.934854  3.060318    -0.017445    0.008273    0.113314  
      3.763236  2.715669  8.785716     0.017445   -0.008273    0.113314  
      0.598101  6.540931  3.060318    -0.017445   -0.008273    0.113314  
      8.124573  1.109593  8.785716     0.017445    0.008273    0.113314  
      4.399996  4.877379  5.220957     0.011765    0.008301    0.121000  
      4.322678  2.773144 10.946356    -0.011765   -0.008301    0.121000  
      0.038659  6.598406  5.220957     0.011765   -0.008301    0.121000  
      8.684015  1.052118 10.946356    -0.011765    0.008301    0.121000  
      2.372443  2.124064  1.739431    -0.017930    0.001250    0.110227  
      6.350230  5.526460  7.464830     0.017930   -0.001250    0.110227  
      6.733780  1.701198  1.739431    -0.017930   -0.001250    0.110227  
      1.988894  5.949326  7.464830     0.017930    0.001250    0.110227  
      2.811679  6.048306  0.951557    -0.034648   -0.016281    0.094607  
      5.910995  1.602218  6.676955     0.034648    0.016281    0.094607  
      7.173016  5.427480  0.951557    -0.034648    0.016281    0.094607  
      1.549658  2.223044  6.676955     0.034648   -0.016281    0.094607  
      4.707181  4.302981  4.136493     0.003632    0.007233    0.101343  
      4.015493  3.347543  9.861892    -0.003632   -0.007233    0.101343  
      0.345844  7.172805  4.136493     0.003632   -0.007233    0.101343  
      8.376830  0.477719  9.861892    -0.003632    0.007233    0.101343  
      2.988324  1.397349  1.170667    -0.007305    0.001993    0.027087  
      5.734350  6.253175  6.896065     0.007305   -0.001993    0.027087  
      7.349660  2.427913  1.170667    -0.007305   -0.001993    0.027087  
      1.373013  5.222611  6.896065     0.007305    0.001993    0.027087  
      2.377273  5.572050  1.853153    -0.016125   -0.009364    0.021828  
      6.345400  2.078474  7.578551     0.016125    0.009364    0.021828  
      6.738610  5.903736  1.853153    -0.016125    0.009364    0.021828  
      1.984064  1.746788  7.578551     0.016125   -0.009364    0.021828  
      4.762692  3.195889  4.114365     0.003583    0.002277    0.030414  
      3.959981  4.454636  9.839763    -0.003583   -0.002277    0.030414  
      0.401355  0.629373  4.114365     0.003583   -0.002277    0.030414  
      8.321318  7.021150  9.839763    -0.003583    0.002277    0.030414  
      0.716092  4.851590  3.463003    -0.006994   -0.002156    0.034776  
      8.006581  2.798934  9.188402     0.006994    0.002156    0.034776  
      5.077429  6.624195  3.463003    -0.006994    0.002156    0.034776  
      3.645245  1.026328  9.188402     0.006994   -0.002156    0.034776  
      0.741173  3.152472  3.130741    -0.011408   -0.002582    0.039572  
      7.981501  4.498052  8.856139     0.011408    0.002582    0.039572  
      5.102510  0.672790  3.130741    -0.011408    0.002582    0.039572  
      3.620164  6.977734  8.856139     0.011408   -0.002582    0.039572  
      1.385738  3.727029  4.604545     0.004180    0.000423    0.030761  
      7.336936  3.923495 10.329944    -0.004180   -0.000423    0.030761  
      5.747075  0.098233  4.604545     0.004180   -0.000423    0.030761  
      2.975599  7.552291 10.329944    -0.004180    0.000423    0.030761  
      7.950181  4.680417  4.997469     0.012255    0.003703    0.055244  
      0.772493  2.970107 10.722868    -0.012255   -0.003703    0.055244  
      3.588844  6.795369  4.997469     0.012255   -0.003703    0.055244  
      5.133830  0.855155 10.722868    -0.012255    0.003703    0.055244  
      8.132399  3.031491  5.173692     0.010681    0.002290    0.054268  
      0.590274  4.619033 10.899090    -0.010681   -0.002290    0.054268  
      3.771062  0.793771  5.173692     0.010681   -0.002290    0.054268  
      4.951611  6.856753 10.899090    -0.010681    0.002290    0.054268  
      0.630904  3.881737  3.882366    -0.013293   -0.002773    0.145235  
      8.091770  3.768787  9.607764     0.013293    0.002773    0.145235  
      4.992241  7.594049  3.882366    -0.013293    0.002773    0.145235  
      3.730432  0.056475  9.607764     0.013293   -0.002773    0.145235  
      8.045811  3.792551  4.477018     0.012936    0.009733    0.206631  
      0.676863  3.857973 10.202416    -0.012936   -0.009733    0.206631  
      3.684474  0.032711  4.477018     0.012936   -0.009733    0.206631  
      5.038200  7.617813 10.202416    -0.012936    0.009733    0.206631  
      4.723729  3.820327  1.265207    -0.027185   -0.007376    0.206399  
      3.998945  3.830197  6.990605     0.027185    0.007376    0.206399  
      0.362392  0.004935  1.265207    -0.027185    0.007376    0.206399  
      8.360281  7.645589  6.990605     0.027185   -0.007376    0.206399  

 239 f/i=    0.908443 THz     5.707919 2PiTHz   30.302412 cm-1     3.757022 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923     0.120486    0.003091    0.003644  
      5.851736  4.410083  7.778322     0.120486    0.003091   -0.003644  
      7.232275  0.584821  2.052923     0.120486   -0.003091    0.003644  
      1.490399  7.065702  7.778322     0.120486   -0.003091   -0.003644  
      1.178486  1.789068  2.037196     0.128436   -0.005601    0.012607  
      7.544188  5.861456  7.762595     0.128436   -0.005601   -0.012607  
      5.539823  2.036194  2.037196     0.128436    0.005601    0.012607  
      3.182851  5.614330  7.762595     0.128436    0.005601   -0.012607  
      3.887500  5.580352  0.479053     0.136593    0.007458   -0.013755  
      4.835174  2.070172  6.204451     0.136593    0.007458    0.013755  
      8.248836  5.895434  0.479053     0.136593   -0.007458   -0.013755  
      0.473837  1.755090  6.204451     0.136593   -0.007458    0.013755  
      2.199211  7.041830  0.443829     0.132213    0.006759   -0.003669  
      6.523463  0.608693  6.169228     0.132213    0.006759    0.003669  
      6.560548  4.433955  0.443829     0.132213   -0.006759   -0.003669  
      2.162126  3.216569  6.169228     0.132213   -0.006759    0.003669  
      4.959438  4.934854  3.060318     0.132432   -0.002857   -0.008380  
      3.763236  2.715669  8.785716     0.132432   -0.002857    0.008380  
      0.598101  6.540931  3.060318     0.132432    0.002857   -0.008380  
      8.124573  1.109593  8.785716     0.132432    0.002857    0.008380  
      4.399996  4.877379  5.220957     0.130216   -0.006016   -0.007942  
      4.322678  2.773144 10.946356     0.130216   -0.006016    0.007942  
      0.038659  6.598406  5.220957     0.130216    0.006016   -0.007942  
      8.684015  1.052118 10.946356     0.130216    0.006016    0.007942  
      2.372443  2.124064  1.739431     0.106551    0.000870    0.002229  
      6.350230  5.526460  7.464830     0.106551    0.000870   -0.002229  
      6.733780  1.701198  1.739431     0.106551   -0.000870    0.002229  
      1.988894  5.949326  7.464830     0.106551   -0.000870   -0.002229  
      2.811679  6.048306  0.951557     0.126259    0.015937    0.000735  
      5.910995  1.602218  6.676955     0.126259    0.015937   -0.000735  
      7.173016  5.427480  0.951557     0.126259   -0.015937    0.000735  
      1.549658  2.223044  6.676955     0.126259   -0.015937   -0.000735  
      4.707181  4.302981  4.136493     0.131165   -0.002765   -0.002843  
      4.015493  3.347543  9.861892     0.131165   -0.002765    0.002843  
      0.345844  7.172805  4.136493     0.131165    0.002765   -0.002843  
      8.376830  0.477719  9.861892     0.131165    0.002765    0.002843  
      2.988324  1.397349  1.170667     0.030540    0.001995   -0.001787  
      5.734350  6.253175  6.896065     0.030540    0.001995    0.001787  
      7.349660  2.427913  1.170667     0.030540   -0.001995   -0.001787  
      1.373013  5.222611  6.896065     0.030540   -0.001995    0.001787  
      2.377273  5.572050  1.853153     0.042698    0.008968    0.005557  
      6.345400  2.078474  7.578551     0.042698    0.008968   -0.005557  
      6.738610  5.903736  1.853153     0.042698   -0.008968    0.005557  
      1.984064  1.746788  7.578551     0.042698   -0.008968   -0.005557  
      4.762692  3.195889  4.114365     0.047065   -0.000347    0.000902  
      3.959981  4.454636  9.839763     0.047065   -0.000347   -0.000902  
      0.401355  0.629373  4.114365     0.047065    0.000347    0.000902  
      8.321318  7.021150  9.839763     0.047065    0.000347   -0.000902  
      0.716092  4.851590  3.463003     0.037036    0.000887   -0.001493  
      8.006581  2.798934  9.188402     0.037036    0.000887    0.001493  
      5.077429  6.624195  3.463003     0.037036   -0.000887   -0.001493  
      3.645245  1.026328  9.188402     0.037036   -0.000887    0.001493  
      0.741173  3.152472  3.130741     0.033061    0.000338    0.002635  
      7.981501  4.498052  8.856139     0.033061    0.000338   -0.002635  
      5.102510  0.672790  3.130741     0.033061   -0.000338    0.002635  
      3.620164  6.977734  8.856139     0.033061   -0.000338   -0.002635  
      1.385738  3.727029  4.604545     0.040523    0.002347   -0.002082  
      7.336936  3.923495 10.329944     0.040523    0.002347    0.002082  
      5.747075  0.098233  4.604545     0.040523   -0.002347   -0.002082  
      2.975599  7.552291 10.329944     0.040523   -0.002347    0.002082  
      7.950181  4.680417  4.997469     0.047667    0.007489    0.009658  
      0.772493  2.970107 10.722868     0.047667    0.007489   -0.009658  
      3.588844  6.795369  4.997469     0.047667   -0.007489    0.009658  
      5.133830  0.855155 10.722868     0.047667   -0.007489   -0.009658  
      8.132399  3.031491  5.173692     0.043590    0.006183    0.009587  
      0.590274  4.619033 10.899090     0.043590    0.006183   -0.009587  
      3.771062  0.793771  5.173692     0.043590   -0.006183    0.009587  
      4.951611  6.856753 10.899090     0.043590   -0.006183   -0.009587  
      0.630904  3.881737  3.882366     0.139623    0.008287    0.005459  
      8.091770  3.768787  9.607764     0.139623    0.008287   -0.005459  
      4.992241  7.594049  3.882366     0.139623   -0.008287    0.005459  
      3.730432  0.056475  9.607764     0.139623   -0.008287   -0.005459  
      8.045811  3.792551  4.477018     0.153632    0.024075    0.037700  
      0.676863  3.857973 10.202416     0.153632    0.024075   -0.037700  
      3.684474  0.032711  4.477018     0.153632   -0.024075    0.037700  
      5.038200  7.617813 10.202416     0.153632   -0.024075   -0.037700  
      4.723729  3.820327  1.265207     0.209715    0.004693   -0.004187  
      3.998945  3.830197  6.990605     0.209715    0.004693    0.004187  
      0.362392  0.004935  1.265207     0.209715   -0.004693   -0.004187  
      8.360281  7.645589  6.990605     0.209715   -0.004693    0.004187  

 240 f/i=    0.938478 THz     5.896632 2PiTHz   31.304259 cm-1     3.881235 meV
             X         Y         Z           dx          dy          dz
      2.870938  3.240440  2.052923    -0.000192    0.121670   -0.000280  
      5.851736  4.410083  7.778322    -0.000192    0.121670    0.000280  
      7.232275  0.584821  2.052923     0.000192    0.121670    0.000280  
      1.490399  7.065702  7.778322     0.000192    0.121670   -0.000280  
      1.178486  1.789068  2.037196    -0.010433    0.132350   -0.001165  
      7.544188  5.861456  7.762595    -0.010433    0.132350    0.001165  
      5.539823  2.036194  2.037196     0.010433    0.132350    0.001165  
      3.182851  5.614330  7.762595     0.010433    0.132350   -0.001165  
      3.887500  5.580352  0.479053     0.012934    0.130673   -0.003360  
      4.835174  2.070172  6.204451     0.012934    0.130673    0.003360  
      8.248836  5.895434  0.479053    -0.012934    0.130673    0.003360  
      0.473837  1.755090  6.204451    -0.012934    0.130673   -0.003360  
      2.199211  7.041830  0.443829     0.004498    0.122745   -0.005732  
      6.523463  0.608693  6.169228     0.004498    0.122745    0.005732  
      6.560548  4.433955  0.443829    -0.004498    0.122745    0.005732  
      2.162126  3.216569  6.169228    -0.004498    0.122745   -0.005732  
      4.959438  4.934854  3.060318    -0.019887    0.148485    0.000842  
      3.763236  2.715669  8.785716    -0.019887    0.148485   -0.000842  
      0.598101  6.540931  3.060318     0.019887    0.148485   -0.000842  
      8.124573  1.109593  8.785716     0.019887    0.148485    0.000842  
      4.399996  4.877379  5.220957     0.001142    0.133362    0.008708  
      4.322678  2.773144 10.946356     0.001142    0.133362   -0.008708  
      0.038659  6.598406  5.220957    -0.001142    0.133362   -0.008708  
      8.684015  1.052118 10.946356    -0.001142    0.133362    0.008708  
      2.372443  2.124064  1.739431    -0.008492    0.108322   -0.000755  
      6.350230  5.526460  7.464830    -0.008492    0.108322    0.000755  
      6.733780  1.701198  1.739431     0.008492    0.108322    0.000755  
      1.988894  5.949326  7.464830     0.008492    0.108322   -0.000755  
      2.811679  6.048306  0.951557     0.013506    0.113617   -0.000341  
      5.910995  1.602218  6.676955     0.013506    0.113617    0.000341  
      7.173016  5.427480  0.951557    -0.013506    0.113617    0.000341  
      1.549658  2.223044  6.676955    -0.013506    0.113617   -0.000341  
      4.707181  4.302981  4.136493    -0.003842    0.124437    0.001544  
      4.015493  3.347543  9.861892    -0.003842    0.124437   -0.001544  
      0.345844  7.172805  4.136493     0.003842    0.124437   -0.001544  
      8.376830  0.477719  9.861892     0.003842    0.124437    0.001544  
      2.988324  1.397349  1.170667    -0.003423    0.030705   -0.000646  
      5.734350  6.253175  6.896065    -0.003423    0.030705    0.000646  
      7.349660  2.427913  1.170667     0.003423    0.030705    0.000646  
      1.373013  5.222611  6.896065     0.003423    0.030705   -0.000646  
      2.377273  5.572050  1.853153     0.006376    0.035070    0.002326  
      6.345400  2.078474  7.578551     0.006376    0.035070   -0.002326  
      6.738610  5.903736  1.853153    -0.006376    0.035070   -0.002326  
      1.984064  1.746788  7.578551    -0.006376    0.035070    0.002326  
      4.762692  3.195889  4.114365     0.001085    0.036080   -0.001131  
      3.959981  4.454636  9.839763     0.001085    0.036080    0.001131  
      0.401355  0.629373  4.114365    -0.001085    0.036080    0.001131  
      8.321318  7.021150  9.839763    -0.001085    0.036080   -0.001131  
      0.716092  4.851590  3.463003     0.003847    0.037928   -0.002009  
      8.006581  2.798934  9.188402     0.003847    0.037928    0.002009  
      5.077429  6.624195  3.463003    -0.003847    0.037928    0.002009  
      3.645245  1.026328  9.188402    -0.003847    0.037928   -0.002009  
      0.741173  3.152472  3.130741    -0.002113    0.037668   -0.000953  
      7.981501  4.498052  8.856139    -0.002113    0.037668    0.000953  
      5.102510  0.672790  3.130741     0.002113    0.037668    0.000953  
      3.620164  6.977734  8.856139     0.002113    0.037668   -0.000953  
      1.385738  3.727029  4.604545     0.000535    0.035874   -0.001962  
      7.336936  3.923495 10.329944     0.000535    0.035874    0.001962  
      5.747075  0.098233  4.604545    -0.000535    0.035874    0.001962  
      2.975599  7.552291 10.329944    -0.000535    0.035874   -0.001962  
      7.950181  4.680417  4.997469     0.004901    0.045442   -0.001611  
      0.772493  2.970107 10.722868     0.004901    0.045442    0.001611  
      3.588844  6.795369  4.997469    -0.004901    0.045442    0.001611  
      5.133830  0.855155 10.722868    -0.004901    0.045442   -0.001611  
      8.132399  3.031491  5.173692    -0.002342    0.044525   -0.000050  
      0.590274  4.619033 10.899090    -0.002342    0.044525    0.000050  
      3.771062  0.793771  5.173692     0.002342    0.044525    0.000050  
      4.951611  6.856753 10.899090     0.002342    0.044525   -0.000050  
      0.630904  3.881737  3.882366     0.002562    0.143658   -0.005617  
      8.091770  3.768787  9.607764     0.002562    0.143658    0.005617  
      4.992241  7.594049  3.882366    -0.002562    0.143658    0.005617  
      3.730432  0.056475  9.607764    -0.002562    0.143658   -0.005617  
      8.045811  3.792551  4.477018     0.002891    0.165554   -0.001952  
      0.676863  3.857973 10.202416     0.002891    0.165554    0.001952  
      3.684474  0.032711  4.477018    -0.002891    0.165554    0.001952  
      5.038200  7.617813 10.202416    -0.002891    0.165554   -0.001952  
      4.723729  3.820327  1.265207    -0.004462    0.211008    0.007907  
      3.998945  3.830197  6.990605    -0.004462    0.211008   -0.007907  
      0.362392  0.004935  1.265207     0.004462    0.211008   -0.007907  
      8.360281  7.645589  6.990605     0.004462    0.211008    0.007907  



--------------------------------------------------------------------------------------------------------



 ELASTIC MODULI CONTR FROM IONIC RELAXATION (kBar)
 Direction    XX          YY          ZZ          XY          YZ          ZX
 --------------------------------------------------------------------------------
 XX       -1775.6400   -391.5057   -445.8250     -0.0000     -0.0000      0.0000
 YY        -391.5057  -2171.8311   -581.1979     -0.0000     -0.0000      0.0000
 ZZ        -445.8250   -581.1979  -1711.8200      0.0000     -0.0000      0.0000
 XY          -0.0000     -0.0000      0.0000   -704.7201      0.0000     -0.0000
 YZ          -0.0000     -0.0000     -0.0000      0.0000   -886.0193     -0.0000
 ZX           0.0000      0.0000     -0.0000     -0.0000     -0.0000   -658.3938
 --------------------------------------------------------------------------------


 TOTAL ELASTIC MODULI (kBar)
 Direction    XX          YY          ZZ          XY          YZ          ZX
 --------------------------------------------------------------------------------
 XX         513.4674    346.1201    172.9443     -0.0000     -0.0000      0.0000
 YY         346.1201    655.5912    272.3266     -0.0000     -0.0000      0.0000
 ZZ         172.9443    272.3266    566.6976      0.0000     -0.0000      0.0000
 XY          -0.0000     -0.0000      0.0000    190.9309      0.0000     -0.0000
 YZ          -0.0000     -0.0000     -0.0000      0.0000     80.3666     -0.0000
 ZX           0.0000      0.0000     -0.0000     -0.0000     -0.0000     43.6793
 --------------------------------------------------------------------------------



--------------------------------------------------------------------------------------------------------


  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6505239155
 B/A-ratio  =     1.1401407117
 C/A-ratio  =     1.4967336978
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -7.6505239155,   0.0000000000)
 A2 = (  -8.7226737817,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, -11.4507969502)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2v.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2v.

 KPOINTS: Automatic                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000    -0.500000
    3    -1.000000   180.000000     1.000000     0.000000     0.000000    -0.500000    -0.500000    -0.500000
    4    -1.000000   180.000000     0.000000     1.000000     0.000000    -0.500000    -0.500000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.250000      2.000000
  0.333333  0.000000  0.250000      4.000000
  0.000000  0.333333  0.250000      4.000000
  0.333333  0.333333  0.250000      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.021833      2.000000
  0.038215  0.000000  0.021833      4.000000
  0.000000  0.043570  0.021833      4.000000
  0.038215  0.043570  0.021833      8.000000
 
 writing wavefunctions
     LOOP+:  cpu time   62.21: real time 1072.29
    4ORBIT:  cpu time    0.00: real time    0.00



 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        1.572   3.561   0.000   5.133
  2        1.572   3.562   0.000   5.133
  3        1.572   3.561   0.000   5.133
  4        1.572   3.561   0.000   5.133
  5        1.570   3.555   0.000   5.125
  6        1.570   3.556   0.000   5.125
  7        1.570   3.555   0.000   5.125
  8        1.570   3.555   0.000   5.125
  9        1.572   3.563   0.000   5.134
 10        1.572   3.562   0.000   5.134
 11        1.572   3.562   0.000   5.134
 12        1.572   3.562   0.000   5.134
 13        1.570   3.558   0.000   5.128
 14        1.570   3.558   0.000   5.128
 15        1.570   3.559   0.000   5.129
 16        1.570   3.558   0.000   5.128
 17        1.570   3.561   0.000   5.131
 18        1.570   3.561   0.000   5.131
 19        1.570   3.561   0.000   5.131
 20        1.570   3.561   0.000   5.131
 21        1.570   3.563   0.000   5.133
 22        1.570   3.563   0.000   5.133
 23        1.570   3.562   0.000   5.133
 24        1.570   3.562   0.000   5.133
 25        0.874   1.706   0.000   2.581
 26        0.874   1.706   0.000   2.580
 27        0.874   1.706   0.000   2.581
 28        0.874   1.706   0.000   2.580
 29        0.874   1.707   0.000   2.581
 30        0.874   1.707   0.000   2.581
 31        0.874   1.707   0.000   2.581
 32        0.874   1.707   0.000   2.581
 33        0.874   1.703   0.000   2.576
 34        0.874   1.703   0.000   2.576
 35        0.874   1.703   0.000   2.576
 36        0.874   1.703   0.000   2.576
 37        0.629   0.044   0.000   0.673
 38        0.629   0.044   0.000   0.673
 39        0.629   0.044   0.000   0.673
 40        0.629   0.044   0.000   0.673
 41        0.628   0.044   0.000   0.673
 42        0.628   0.044   0.000   0.673
 43        0.628   0.044   0.000   0.673
 44        0.628   0.044   0.000   0.673
 45        0.629   0.044   0.000   0.673
 46        0.629   0.044   0.000   0.673
 47        0.629   0.044   0.000   0.673
 48        0.629   0.044   0.000   0.673
 49        0.573   0.082   0.000   0.656
 50        0.573   0.082   0.000   0.656
 51        0.573   0.082   0.000   0.656
 52        0.573   0.082   0.000   0.656
 53        0.583   0.082   0.000   0.665
 54        0.583   0.082   0.000   0.665
 55        0.583   0.082   0.000   0.665
 56        0.583   0.082   0.000   0.665
 57        0.584   0.080   0.000   0.663
 58        0.584   0.080   0.000   0.664
 59        0.584   0.080   0.000   0.664
 60        0.584   0.080   0.000   0.663
 61        0.621   0.082   0.000   0.702
 62        0.621   0.082   0.000   0.702
 63        0.621   0.082   0.000   0.702
 64        0.621   0.082   0.000   0.702
 65        0.617   0.083   0.000   0.700
 66        0.617   0.083   0.000   0.700
 67        0.617   0.083   0.000   0.700
 68        0.617   0.083   0.000   0.700
 69        1.216   2.757   0.000   3.973
 70        1.216   2.757   0.000   3.973
 71        1.216   2.757   0.000   3.973
 72        1.216   2.757   0.000   3.973
 73        1.232   2.648   0.000   3.879
 74        1.232   2.649   0.000   3.880
 75        1.232   2.648   0.000   3.880
 76        1.232   2.647   0.000   3.879
 77        0.378   0.392   9.916  10.687
 78        0.378   0.392   9.916  10.686
 79        0.378   0.392   9.916  10.686
 80        0.378   0.392   9.916  10.686
------------------------------------------------
tot       78.943 131.264  39.663 249.871


 total amount of memory used by VASP on root node   129952. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      80770. kBytes
   fftplans  :        774. kBytes
   grid      :       5635. kBytes
   one-center:       1244. kBytes
   wavefun   :      11529. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     5555.279
                            User time (sec):     5453.437
                          System time (sec):      101.842
                         Elapsed time (sec):     6832.462
  
                   Maximum memory used (kb):      234764.
                   Average memory used (kb):           0.
  
                          Minor page faults:     36059758
                          Major page faults:            0
                 Voluntary context switches:        34016
